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 2bdi_1_M DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 I N 4.613 125.201 120.570 0.031 0.000 2.336 17 I HA 0.323 4.491 4.170 -0.003 0.000 0.292 17 I C 0.703 176.835 176.117 0.025 0.000 0.991 17 I CA -0.274 61.043 61.300 0.029 0.000 1.227 17 I CB 0.620 38.640 38.000 0.034 0.000 1.366 17 I HN 0.704 nan 8.210 nan 0.000 0.466 18 N N 3.213 121.925 118.700 0.020 0.000 2.738 18 N HA -0.148 4.590 4.740 -0.003 0.000 0.249 18 N C 0.338 175.856 175.510 0.013 0.000 1.047 18 N CA 0.686 53.746 53.050 0.017 0.000 0.707 18 N CB -0.582 37.916 38.487 0.019 0.000 0.937 18 N HN 0.934 nan 8.380 nan 0.000 0.545 19 G N -0.474 108.330 108.800 0.007 0.000 3.107 19 G HA2 0.751 4.710 3.960 -0.003 0.000 0.232 19 G HA3 0.751 4.710 3.960 -0.003 0.000 0.232 19 G C -0.754 174.143 174.900 -0.005 0.000 1.339 19 G CA -0.365 44.735 45.100 0.000 0.000 1.033 19 G HN 0.177 nan 8.290 nan 0.000 0.567 20 E N -0.919 119.274 120.200 -0.012 0.000 2.446 20 E HA 0.258 4.606 4.350 -0.003 0.000 0.276 20 E C -1.652 174.935 176.600 -0.022 0.000 0.969 20 E CA -0.870 55.524 56.400 -0.010 0.000 0.800 20 E CB 1.930 31.629 29.700 -0.001 0.000 1.341 20 E HN 0.308 nan 8.360 nan 0.000 0.460 21 D N 1.281 121.676 120.400 -0.009 0.000 2.487 21 D HA 0.020 4.658 4.640 -0.003 0.000 0.243 21 D C -0.086 176.228 176.300 0.022 0.000 1.154 21 D CA 0.207 54.207 54.000 0.001 0.000 0.876 21 D CB 0.082 40.913 40.800 0.052 0.000 1.161 21 D HN 0.300 nan 8.370 nan 0.000 0.478 22 c N 1.380 119.990 118.600 0.017 0.000 2.776 22 c HA 0.247 4.816 4.570 -0.003 0.000 0.300 22 c C 1.304 175.419 174.090 0.042 0.000 1.462 22 c CA -0.778 55.562 56.329 0.018 0.000 2.246 22 c CB 0.332 42.833 42.510 -0.016 0.000 2.203 22 c HN 0.563 nan 8.230 nan 0.000 0.701 23 S N 1.922 117.609 115.700 -0.022 0.000 2.448 23 S HA 0.250 4.718 4.470 -0.003 0.000 0.279 23 S C -2.471 172.025 174.600 -0.174 0.000 1.195 23 S CA -0.844 57.311 58.200 -0.074 0.000 1.051 23 S CB -0.161 63.009 63.200 -0.051 0.000 0.948 23 S HN 0.471 nan 8.310 nan 0.000 0.493 24 P HA -0.071 nan 4.420 nan 0.000 0.255 24 P C -0.159 176.945 177.300 -0.326 0.000 1.151 24 P CA 0.952 63.603 63.100 -0.748 0.000 0.767 24 P CB -0.109 31.208 31.700 -0.638 0.000 0.736 25 H N 0.335 119.308 119.070 -0.161 0.000 2.992 25 H HA -0.140 4.414 4.556 -0.002 0.000 0.266 25 H C 0.988 176.204 175.328 -0.187 0.000 1.200 25 H CA 1.036 57.001 56.048 -0.140 0.000 1.135 25 H CB -2.085 27.605 29.762 -0.119 0.000 1.282 25 H HN 0.542 nan 8.280 nan 0.000 0.351 26 S N -0.180 115.440 115.700 -0.135 0.000 2.522 26 S HA -0.031 4.438 4.470 -0.003 0.000 0.227 26 S C 0.972 175.377 174.600 -0.325 0.000 0.986 26 S CA 0.469 58.578 58.200 -0.152 0.000 0.929 26 S CB 0.365 63.513 63.200 -0.087 0.000 0.769 26 S HN 0.343 nan 8.310 nan 0.000 0.529 27 Q N 1.107 120.608 119.800 -0.499 0.000 2.965 27 Q HA 0.290 4.628 4.340 -0.003 0.000 0.288 27 Q C -2.375 172.950 176.000 -1.124 0.000 0.974 27 Q CA -1.721 53.441 55.803 -1.069 0.000 0.849 27 Q CB 1.073 29.483 28.738 -0.545 0.000 1.280 27 Q HN 0.332 nan 8.270 nan 0.000 0.441 28 P HA -0.121 nan 4.420 nan 0.000 0.228 28 P C 0.426 177.528 177.300 -0.330 0.000 1.151 28 P CA 0.903 63.713 63.100 -0.483 0.000 0.770 28 P CB -0.062 31.474 31.700 -0.272 0.000 0.786 29 W N -0.569 120.758 121.300 0.045 0.000 3.139 29 W HA 0.376 5.034 4.660 -0.003 0.000 0.260 29 W C 0.676 177.231 176.519 0.060 0.000 1.312 29 W CA -0.681 56.693 57.345 0.047 0.000 1.606 29 W CB -1.582 27.898 29.460 0.034 0.000 1.118 29 W HN -0.136 nan 8.180 nan 0.000 0.675 30 Q N 2.496 122.279 119.800 -0.029 0.000 2.289 30 Q HA 0.399 4.737 4.340 -0.003 0.000 0.273 30 Q C -0.412 175.691 176.000 0.171 0.000 1.029 30 Q CA 0.418 56.290 55.803 0.116 0.000 0.896 30 Q CB 0.790 29.514 28.738 -0.022 0.000 1.182 30 Q HN 0.252 nan 8.270 nan 0.000 0.385 31 A N 3.466 126.403 122.820 0.195 0.000 2.303 31 A HA 0.792 5.110 4.320 -0.003 0.000 0.320 31 A C -0.906 176.763 177.584 0.141 0.000 1.192 31 A CA -0.245 51.875 52.037 0.139 0.000 0.821 31 A CB 1.151 20.200 19.000 0.081 0.000 1.188 31 A HN 0.838 nan 8.150 nan 0.000 0.492 32 A N 2.206 125.053 122.820 0.044 0.000 2.301 32 A HA 0.673 4.991 4.320 -0.003 0.000 0.312 32 A C -0.857 176.600 177.584 -0.210 0.000 1.182 32 A CA -0.340 51.616 52.037 -0.134 0.000 0.826 32 A CB 0.236 18.930 19.000 -0.510 0.000 1.134 32 A HN 0.725 nan 8.150 nan 0.000 0.501 33 L N 3.275 124.294 121.223 -0.339 0.000 2.294 33 L HA 0.484 4.822 4.340 -0.003 0.000 0.283 33 L C 0.017 176.547 176.870 -0.567 0.000 1.015 33 L CA -0.193 54.366 54.840 -0.467 0.000 0.831 33 L CB 1.371 42.994 42.059 -0.726 0.000 1.217 33 L HN 0.577 nan 8.230 nan 0.000 0.420 34 V N 1.268 121.085 119.914 -0.162 0.000 2.667 34 V HA 0.697 4.816 4.120 -0.003 0.000 0.308 34 V C 0.221 176.486 176.094 0.284 0.000 1.048 34 V CA -0.725 61.592 62.300 0.029 0.000 0.928 34 V CB 2.133 33.931 31.823 -0.043 0.000 1.004 34 V HN 0.618 nan 8.190 nan 0.000 0.444 35 M N 0.895 120.697 119.600 0.337 0.000 2.341 35 M HA 0.465 4.943 4.480 -0.003 0.000 0.221 35 M C 1.533 177.885 176.300 0.086 0.000 0.772 35 M CA -0.379 55.041 55.300 0.200 0.000 1.742 35 M CB 0.375 33.029 32.600 0.091 0.000 1.160 35 M HN 0.881 nan 8.290 nan 0.000 0.870 36 E N 1.409 121.630 120.200 0.035 0.000 2.132 36 E HA -0.240 4.108 4.350 -0.003 0.000 0.218 36 E C 0.489 177.100 176.600 0.018 0.000 1.058 36 E CA 2.273 58.682 56.400 0.014 0.000 0.882 36 E CB -0.216 29.485 29.700 0.002 0.000 0.774 36 E HN 0.574 nan 8.360 nan 0.000 0.467 37 N N -1.406 117.308 118.700 0.024 0.000 2.228 37 N HA 0.150 4.888 4.740 -0.003 0.000 0.237 37 N C -0.933 174.581 175.510 0.006 0.000 1.382 37 N CA -0.061 52.993 53.050 0.007 0.000 0.787 37 N CB 1.280 39.767 38.487 -0.001 0.000 1.320 37 N HN 0.044 nan 8.380 nan 0.000 0.507 41 F N 1.666 121.627 119.950 0.019 0.000 2.831 41 F HA 0.649 5.174 4.527 -0.003 0.000 0.334 41 F C 0.209 176.052 175.800 0.071 0.000 1.071 41 F CA -0.292 57.739 58.000 0.052 0.000 1.172 41 F CB 0.277 39.309 39.000 0.053 0.000 1.054 41 F HN 0.352 nan 8.300 nan 0.000 0.572 42 c N -0.611 117.698 118.600 -0.485 0.000 3.276 42 c HA 0.777 5.345 4.570 -0.003 0.000 0.370 42 c C -0.571 173.403 174.090 -0.193 0.000 1.624 42 c CA -0.374 55.811 56.329 -0.240 0.000 1.179 42 c CB 1.451 43.831 42.510 -0.217 0.000 1.909 42 c HN 0.393 nan 8.230 nan 0.000 0.434 43 S N -1.274 114.382 115.700 -0.074 0.000 2.685 43 S HA 0.938 5.406 4.470 -0.003 0.000 0.282 43 S C -0.480 174.119 174.600 -0.003 0.000 1.159 43 S CA -0.019 58.197 58.200 0.028 0.000 0.833 43 S CB 2.014 65.303 63.200 0.148 0.000 1.151 43 S HN 1.340 nan 8.310 nan 0.000 0.485 44 G N -0.291 108.538 108.800 0.049 0.000 2.687 44 G HA2 0.638 4.596 3.960 -0.003 0.000 0.291 44 G HA3 0.638 4.596 3.960 -0.003 0.000 0.291 44 G C -2.091 172.879 174.900 0.117 0.000 1.420 44 G CA -0.471 44.655 45.100 0.044 0.000 0.796 44 G HN 0.652 nan 8.290 nan 0.000 0.485 45 V N 0.561 120.549 119.914 0.124 0.000 2.531 45 V HA 0.387 4.505 4.120 -0.003 0.000 0.301 45 V C -0.535 175.665 176.094 0.177 0.000 1.034 45 V CA -0.725 61.685 62.300 0.185 0.000 0.865 45 V CB 1.656 33.565 31.823 0.144 0.000 0.995 45 V HN 0.696 nan 8.190 nan 0.000 0.424 46 L N 6.709 128.066 121.223 0.223 0.000 2.515 46 L HA 0.211 4.550 4.340 -0.003 0.000 0.281 46 L C 0.936 177.929 176.870 0.205 0.000 1.131 46 L CA 0.653 55.618 54.840 0.208 0.000 0.905 46 L CB 1.009 43.188 42.059 0.200 0.000 1.246 46 L HN 0.652 nan 8.230 nan 0.000 0.463 47 V N 1.767 121.800 119.914 0.199 0.000 3.621 47 V HA 0.379 4.497 4.120 -0.003 0.000 0.285 47 V C 0.333 176.568 176.094 0.236 0.000 1.346 47 V CA -0.019 62.379 62.300 0.163 0.000 1.104 47 V CB -0.979 30.910 31.823 0.109 0.000 0.913 47 V HN 0.864 nan 8.190 nan 0.000 0.432 48 H N -0.787 118.372 119.070 0.149 0.000 3.005 48 H HA 0.284 4.838 4.556 -0.002 0.000 0.311 48 H C -3.067 172.366 175.328 0.175 0.000 1.366 48 H CA -0.528 55.621 56.048 0.169 0.000 1.210 48 H CB 1.849 31.749 29.762 0.231 0.000 1.894 48 H HN -0.188 nan 8.280 nan 0.000 0.520 49 P HA -0.100 nan 4.420 nan 0.000 0.216 49 P C 0.683 178.123 177.300 0.234 0.000 1.150 49 P CA 1.552 64.694 63.100 0.071 0.000 0.843 49 P CB 0.303 31.933 31.700 -0.116 0.000 0.787 50 Q N -2.554 117.562 119.800 0.527 0.000 2.157 50 Q HA 0.131 4.469 4.340 -0.003 0.000 0.229 50 Q C -1.103 174.752 176.000 -0.241 0.000 0.827 50 Q CA -0.205 55.631 55.803 0.056 0.000 1.055 50 Q CB 0.272 28.939 28.738 -0.118 0.000 1.157 50 Q HN 0.193 nan 8.270 nan 0.000 0.482 51 W N -0.265 121.099 121.300 0.106 0.000 3.042 51 W HA 0.461 5.119 4.660 -0.004 0.000 0.337 51 W C -1.079 175.462 176.519 0.036 0.000 1.086 51 W CA -0.741 56.608 57.345 0.006 0.000 1.236 51 W CB 1.548 30.954 29.460 -0.089 0.000 1.381 51 W HN -0.319 nan 8.180 nan 0.000 0.472 52 V N 5.086 125.167 119.914 0.279 0.000 2.384 52 V HA 0.340 4.458 4.120 -0.003 0.000 0.287 52 V C -0.466 175.704 176.094 0.127 0.000 1.020 52 V CA -0.895 61.497 62.300 0.153 0.000 0.850 52 V CB 1.197 33.049 31.823 0.048 0.000 0.987 52 V HN 0.364 nan 8.190 nan 0.000 0.436 53 L N 5.162 126.452 121.223 0.111 0.000 2.350 53 L HA 0.765 5.103 4.340 -0.003 0.000 0.275 53 L C 0.164 177.063 176.870 0.048 0.000 1.099 53 L CA 1.181 56.072 54.840 0.086 0.000 0.808 53 L CB 1.454 43.568 42.059 0.091 0.000 1.149 53 L HN 0.800 nan 8.230 nan 0.000 0.442 54 S N 2.631 118.346 115.700 0.026 0.000 2.703 54 S HA 0.847 5.315 4.470 -0.003 0.000 0.273 54 S C -1.405 173.168 174.600 -0.044 0.000 1.178 54 S CA -0.209 57.980 58.200 -0.019 0.000 0.838 54 S CB 0.812 63.967 63.200 -0.076 0.000 1.178 54 S HN 1.001 nan 8.310 nan 0.000 0.494 55 A N 1.093 123.851 122.820 -0.103 0.000 2.328 55 A HA 0.701 5.019 4.320 -0.003 0.000 0.284 55 A C 1.342 178.808 177.584 -0.196 0.000 1.160 55 A CA 0.246 52.186 52.037 -0.163 0.000 0.818 55 A CB 0.153 18.963 19.000 -0.316 0.000 1.087 55 A HN 1.519 nan 8.150 nan 0.000 0.504 56 A N 1.843 124.513 122.820 -0.250 0.000 1.997 56 A HA -0.214 4.104 4.320 -0.003 0.000 0.221 56 A C 1.652 179.035 177.584 -0.334 0.000 1.172 56 A CA 1.871 53.647 52.037 -0.435 0.000 0.645 56 A CB -0.998 17.366 19.000 -1.059 0.000 0.813 56 A HN 1.107 nan 8.150 nan 0.000 0.454 57 H N -2.614 116.327 119.070 -0.215 0.000 2.572 57 H HA 0.156 4.710 4.556 -0.003 0.000 0.278 57 H C 0.888 176.304 175.328 0.147 0.000 1.050 57 H CA 0.731 56.804 56.048 0.043 0.000 1.168 57 H CB -0.589 29.269 29.762 0.160 0.000 1.316 57 H HN 0.394 nan 8.280 nan 0.000 0.610 58 c N 0.143 118.766 118.600 0.039 0.000 3.230 58 c HA 0.156 4.724 4.570 -0.003 0.000 0.300 58 c C 0.995 175.316 174.090 0.384 0.000 1.292 58 c CA -0.693 55.748 56.329 0.186 0.000 1.707 58 c CB -1.209 41.343 42.510 0.071 0.000 2.181 58 c HN 0.632 nan 8.230 nan 0.000 0.655 59 F N 3.109 123.179 119.950 0.201 0.000 2.594 59 F HA 0.060 4.585 4.527 -0.003 0.000 0.384 59 F C 0.487 176.407 175.800 0.200 0.000 1.060 59 F CA 1.428 59.598 58.000 0.284 0.000 1.278 59 F CB 0.532 39.621 39.000 0.148 0.000 0.977 59 F HN 0.277 nan 8.300 nan 0.000 0.576 60 Q N 4.111 123.435 119.800 -0.793 0.000 2.615 60 Q HA 0.217 4.555 4.340 -0.003 0.000 0.298 60 Q C -0.046 175.191 176.000 -1.270 0.000 1.023 60 Q CA -0.835 54.480 55.803 -0.813 0.000 0.768 60 Q CB 1.397 29.731 28.738 -0.672 0.000 1.500 60 Q HN 0.639 nan 8.270 nan 0.000 0.441 61 N N 0.130 118.439 118.700 -0.651 0.000 2.376 61 N HA -0.005 4.733 4.740 -0.003 0.000 0.177 61 N C 0.135 175.346 175.510 -0.499 0.000 1.024 61 N CA 0.664 53.452 53.050 -0.436 0.000 0.893 61 N CB 0.544 38.932 38.487 -0.164 0.000 0.980 61 N HN 0.562 nan 8.380 nan 0.000 0.439 62 S N -0.627 114.720 115.700 -0.588 0.000 2.536 62 S HA 0.586 5.055 4.470 -0.003 0.000 0.271 62 S C -1.384 172.919 174.600 -0.495 0.000 1.134 62 S CA -0.892 57.031 58.200 -0.461 0.000 0.897 62 S CB 1.114 64.190 63.200 -0.208 0.000 1.094 62 S HN 0.071 nan 8.310 nan 0.000 0.473 63 Y N 0.231 120.505 120.300 -0.043 0.000 2.549 63 Y HA 0.682 5.230 4.550 -0.003 0.000 0.339 63 Y C 0.415 176.315 175.900 0.001 0.000 1.053 63 Y CA -1.068 57.039 58.100 0.012 0.000 1.105 63 Y CB 2.201 40.668 38.460 0.011 0.000 1.258 63 Y HN 0.674 nan 8.280 nan 0.000 0.478 64 T N 3.116 117.778 114.554 0.181 0.000 3.155 64 T HA 0.457 4.805 4.350 -0.003 0.000 0.384 64 T C -0.295 174.431 174.700 0.042 0.000 1.351 64 T CA -0.428 61.720 62.100 0.080 0.000 1.198 64 T CB -0.624 68.275 68.868 0.051 0.000 1.106 64 T HN 0.351 nan 8.240 nan 0.000 0.564 65 I N 2.097 122.685 120.570 0.029 0.000 2.441 65 I HA 0.446 4.615 4.170 -0.003 0.000 0.287 65 I C 1.068 177.167 176.117 -0.029 0.000 1.049 65 I CA -0.242 61.047 61.300 -0.019 0.000 1.381 65 I CB 0.853 38.843 38.000 -0.018 0.000 1.409 65 I HN 0.564 nan 8.210 nan 0.000 0.523 66 G N 7.183 115.949 108.800 -0.057 0.000 2.384 66 G HA2 0.648 4.607 3.960 -0.003 0.000 0.316 66 G HA3 0.648 4.607 3.960 -0.003 0.000 0.316 66 G C -0.587 174.309 174.900 -0.006 0.000 1.160 66 G CA -0.419 44.649 45.100 -0.053 0.000 0.936 66 G HN 0.411 nan 8.290 nan 0.000 0.455 70 L N -0.624 120.711 121.223 0.188 0.000 2.469 70 L HA 0.717 5.055 4.340 -0.003 0.000 0.253 70 L C 1.181 178.200 176.870 0.247 0.000 1.143 70 L CA -0.664 54.300 54.840 0.206 0.000 0.804 70 L CB 1.387 43.522 42.059 0.126 0.000 1.214 70 L HN 0.253 nan 8.230 nan 0.000 0.476 71 H N -1.532 117.616 119.070 0.131 0.000 2.612 71 H HA 0.146 4.701 4.556 -0.002 0.000 0.193 71 H C 0.093 175.575 175.328 0.257 0.000 0.875 71 H CA 0.438 56.524 56.048 0.064 0.000 0.923 71 H CB 0.525 30.142 29.762 -0.242 0.000 1.170 71 H HN 0.575 nan 8.280 nan 0.000 0.459 72 S N 0.957 116.757 115.700 0.165 0.000 2.621 72 S HA 0.388 4.857 4.470 -0.003 0.000 0.302 72 S C -0.195 174.395 174.600 -0.016 0.000 1.093 72 S CA -0.934 57.320 58.200 0.090 0.000 1.017 72 S CB 1.496 64.744 63.200 0.080 0.000 1.077 72 S HN 0.283 nan 8.310 nan 0.000 0.517 73 L N 2.361 123.495 121.223 -0.150 0.000 2.505 73 L HA 0.332 4.670 4.340 -0.003 0.000 0.275 73 L C 1.062 177.840 176.870 -0.153 0.000 1.264 73 L CA 0.067 54.731 54.840 -0.294 0.000 1.148 73 L CB -0.884 40.968 42.059 -0.345 0.000 1.377 73 L HN 1.029 nan 8.230 nan 0.000 0.442 74 A N 1.470 124.267 122.820 -0.039 0.000 1.704 74 A HA 0.020 4.338 4.320 -0.003 0.000 0.205 74 A C 0.982 178.568 177.584 0.002 0.000 1.837 74 A CA -0.116 51.909 52.037 -0.020 0.000 1.364 74 A CB 0.280 19.259 19.000 -0.034 0.000 1.377 74 A HN 0.588 nan 8.150 nan 0.000 0.390 75 D N 0.559 120.958 120.400 -0.001 0.000 3.008 75 D HA 0.128 4.766 4.640 -0.003 0.000 0.242 75 D C 0.254 176.563 176.300 0.014 0.000 1.222 75 D CA 0.251 54.254 54.000 0.005 0.000 0.883 75 D CB 0.176 40.976 40.800 -0.001 0.000 1.110 75 D HN 0.575 nan 8.370 nan 0.000 0.455 76 Q N -0.450 119.366 119.800 0.026 0.000 1.842 76 Q HA 0.064 4.402 4.340 -0.003 0.000 0.180 76 Q C -0.596 175.441 176.000 0.063 0.000 0.751 76 Q CA -0.175 55.651 55.803 0.039 0.000 0.861 76 Q CB 1.237 29.999 28.738 0.040 0.000 1.223 76 Q HN 0.142 nan 8.270 nan 0.000 0.401 77 E N 1.063 121.303 120.200 0.068 0.000 2.216 77 E HA 0.252 4.600 4.350 -0.003 0.000 0.260 77 E C -2.250 174.390 176.600 0.067 0.000 0.880 77 E CA -1.719 54.747 56.400 0.109 0.000 0.765 77 E CB 2.148 31.943 29.700 0.159 0.000 1.174 77 E HN -0.077 nan 8.360 nan 0.000 0.417 78 P HA -0.173 nan 4.420 nan 0.000 0.207 78 P C 1.222 178.514 177.300 -0.014 0.000 0.938 78 P CA 1.383 64.479 63.100 -0.007 0.000 0.948 78 P CB 0.107 31.781 31.700 -0.043 0.000 0.643 79 G N -0.649 108.120 108.800 -0.052 0.000 2.657 79 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.210 79 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.210 79 G C 0.370 175.269 174.900 -0.002 0.000 1.145 79 G CA 0.505 45.580 45.100 -0.041 0.000 0.776 79 G HN 0.519 nan 8.290 nan 0.000 0.540 80 S N -0.958 114.758 115.700 0.027 0.000 2.568 80 S HA 0.367 4.835 4.470 -0.003 0.000 0.282 80 S C -0.194 174.418 174.600 0.019 0.000 1.338 80 S CA -0.221 58.005 58.200 0.043 0.000 1.045 80 S CB 1.408 64.643 63.200 0.057 0.000 0.873 80 S HN 0.359 nan 8.310 nan 0.000 0.516 81 Q N 1.680 121.490 119.800 0.017 0.000 2.295 81 Q HA 0.298 4.636 4.340 -0.003 0.000 0.259 81 Q C -1.035 174.965 176.000 0.000 0.000 0.966 81 Q CA -0.467 55.340 55.803 0.006 0.000 0.763 81 Q CB 1.744 30.486 28.738 0.006 0.000 1.283 81 Q HN 0.682 nan 8.270 nan 0.000 0.445 82 M N 3.725 123.321 119.600 -0.007 0.000 3.213 82 M HA 0.121 4.599 4.480 -0.003 0.000 0.275 82 M C 0.186 176.482 176.300 -0.008 0.000 1.424 82 M CA -0.068 55.225 55.300 -0.013 0.000 1.561 82 M CB -1.006 31.583 32.600 -0.019 0.000 1.109 82 M HN 0.434 nan 8.290 nan 0.000 0.552 83 V N 0.429 120.340 119.914 -0.005 0.000 3.546 83 V HA 0.421 4.539 4.120 -0.003 0.000 0.296 83 V C 0.205 176.300 176.094 0.003 0.000 1.082 83 V CA -0.406 61.891 62.300 -0.004 0.000 1.086 83 V CB 0.887 32.706 31.823 -0.006 0.000 1.174 83 V HN 0.695 nan 8.190 nan 0.000 0.464 84 E N -0.093 120.108 120.200 0.002 0.000 2.343 84 E HA 0.817 5.165 4.350 -0.003 0.000 0.270 84 E C -0.780 175.828 176.600 0.014 0.000 0.895 84 E CA -0.642 55.767 56.400 0.015 0.000 0.767 84 E CB 2.222 31.924 29.700 0.003 0.000 1.248 84 E HN 1.224 nan 8.360 nan 0.000 0.440 85 A N 0.353 123.204 122.820 0.051 0.000 2.610 85 A HA 0.591 4.909 4.320 -0.003 0.000 0.291 85 A C -0.351 177.283 177.584 0.083 0.000 1.086 85 A CA -0.188 51.883 52.037 0.056 0.000 0.677 85 A CB 1.347 20.386 19.000 0.065 0.000 1.278 85 A HN 0.628 nan 8.150 nan 0.000 0.414 86 S N -0.225 115.501 115.700 0.043 0.000 2.612 86 S HA 0.242 4.711 4.470 -0.003 0.000 0.278 86 S C 0.100 174.713 174.600 0.022 0.000 1.082 86 S CA 0.098 58.288 58.200 -0.017 0.000 1.185 86 S CB -0.343 62.825 63.200 -0.053 0.000 1.077 86 S HN 1.015 nan 8.310 nan 0.000 0.585 87 L N 4.092 125.339 121.223 0.041 0.000 2.325 87 L HA 0.562 4.900 4.340 -0.003 0.000 0.284 87 L C -0.996 175.971 176.870 0.161 0.000 1.089 87 L CA -0.031 54.852 54.840 0.072 0.000 0.836 87 L CB 0.856 42.925 42.059 0.016 0.000 1.184 87 L HN 0.417 nan 8.230 nan 0.000 0.444 88 S N 3.879 119.721 115.700 0.236 0.000 2.503 88 S HA 0.673 5.141 4.470 -0.003 0.000 0.301 88 S C -0.584 174.232 174.600 0.361 0.000 1.087 88 S CA -0.801 57.593 58.200 0.323 0.000 1.042 88 S CB 2.217 65.636 63.200 0.366 0.000 1.043 88 S HN 0.325 nan 8.310 nan 0.000 0.489 89 V N 2.997 123.125 119.914 0.357 0.000 2.349 89 V HA 0.397 4.515 4.120 -0.003 0.000 0.284 89 V C 0.159 176.501 176.094 0.413 0.000 1.014 89 V CA -0.707 61.801 62.300 0.347 0.000 0.826 89 V CB 0.909 32.892 31.823 0.267 0.000 1.009 89 V HN 0.806 nan 8.190 nan 0.000 0.431 90 R N 2.083 122.779 120.500 0.327 0.000 2.582 90 R HA 0.318 4.657 4.340 -0.003 0.000 0.271 90 R C 0.179 176.573 176.300 0.156 0.000 1.078 90 R CA -0.726 55.490 56.100 0.195 0.000 1.127 90 R CB 0.726 31.074 30.300 0.079 0.000 1.038 90 R HN 0.719 nan 8.270 nan 0.000 0.500 91 H N 3.367 122.312 119.070 -0.208 0.000 2.848 91 H HA 0.022 4.577 4.556 -0.003 0.000 0.341 91 H C -1.660 173.567 175.328 -0.169 0.000 1.060 91 H CA -1.620 54.109 56.048 -0.532 0.000 1.444 91 H CB 1.290 30.492 29.762 -0.934 0.000 1.446 91 H HN 0.312 nan 8.280 nan 0.000 0.583 92 P HA -0.217 nan 4.420 nan 0.000 0.219 92 P C 0.640 177.996 177.300 0.092 0.000 1.161 92 P CA 1.606 64.643 63.100 -0.105 0.000 0.909 92 P CB 0.328 31.903 31.700 -0.209 0.000 0.793 93 E N -2.177 118.221 120.200 0.329 0.000 2.445 93 E HA -0.016 4.332 4.350 -0.003 0.000 0.189 93 E C 0.322 176.992 176.600 0.116 0.000 1.069 93 E CA -0.378 56.141 56.400 0.197 0.000 0.871 93 E CB -0.906 28.906 29.700 0.186 0.000 0.991 93 E HN 0.380 nan 8.360 nan 0.000 0.481 94 Y N 2.634 122.950 120.300 0.025 0.000 2.788 94 Y HA -0.141 4.407 4.550 -0.003 0.000 0.341 94 Y C 1.228 177.088 175.900 -0.067 0.000 1.258 94 Y CA 0.153 58.217 58.100 -0.059 0.000 1.503 94 Y CB 0.216 38.653 38.460 -0.040 0.000 1.325 94 Y HN 0.133 nan 8.280 nan 0.000 0.614 95 N N 2.692 120.895 118.700 -0.830 0.000 2.713 95 N HA -0.254 4.484 4.740 -0.003 0.000 0.251 95 N C -1.224 174.053 175.510 -0.389 0.000 1.117 95 N CA 1.009 53.602 53.050 -0.763 0.000 0.770 95 N CB -0.419 37.405 38.487 -1.105 0.000 1.137 95 N HN 0.644 nan 8.380 nan 0.000 0.566 96 R N 0.205 120.535 120.500 -0.283 0.000 2.545 96 R HA 0.391 4.729 4.340 -0.003 0.000 0.289 96 R C -2.536 173.607 176.300 -0.262 0.000 1.327 96 R CA -1.157 54.813 56.100 -0.216 0.000 1.040 96 R CB 1.725 31.938 30.300 -0.144 0.000 1.176 96 R HN 0.089 nan 8.270 nan 0.000 0.518 97 P HA 0.060 nan 4.420 nan 0.000 0.273 97 P C -0.096 177.052 177.300 -0.253 0.000 1.250 97 P CA -0.875 62.074 63.100 -0.252 0.000 0.793 97 P CB 0.529 32.089 31.700 -0.233 0.000 1.011 98 L N 2.506 123.604 121.223 -0.208 0.000 2.678 98 L HA -0.122 4.216 4.340 -0.003 0.000 0.285 98 L C 0.742 177.462 176.870 -0.250 0.000 1.233 98 L CA 0.967 55.671 54.840 -0.226 0.000 0.920 98 L CB -1.286 40.665 42.059 -0.180 0.000 1.176 98 L HN 0.409 nan 8.230 nan 0.000 0.495 99 L N 2.068 123.118 121.223 -0.288 0.000 4.982 99 L HA -0.298 4.040 4.340 -0.003 0.000 0.402 99 L C 0.953 177.779 176.870 -0.072 0.000 0.863 99 L CA 0.751 55.443 54.840 -0.246 0.000 1.876 99 L CB -2.023 39.751 42.059 -0.476 0.000 1.554 99 L HN 0.879 nan 8.230 nan 0.000 0.603 100 A N 0.153 122.897 122.820 -0.127 0.000 2.280 100 A HA 0.529 4.847 4.320 -0.003 0.000 0.268 100 A C 1.003 178.604 177.584 0.029 0.000 1.111 100 A CA 0.739 52.744 52.037 -0.053 0.000 0.814 100 A CB -0.027 18.775 19.000 -0.330 0.000 1.093 100 A HN 0.536 nan 8.150 nan 0.000 0.498 101 N N -0.297 118.448 118.700 0.074 0.000 2.714 101 N HA -0.168 4.571 4.740 -0.003 0.000 0.252 101 N C -0.631 174.834 175.510 -0.075 0.000 1.014 101 N CA 1.041 54.029 53.050 -0.103 0.000 0.735 101 N CB -0.808 37.525 38.487 -0.257 0.000 0.924 101 N HN 0.671 nan 8.380 nan 0.000 0.540 102 D N 1.046 121.475 120.400 0.050 0.000 2.982 102 D HA 0.135 4.773 4.640 -0.003 0.000 0.238 102 D C -0.159 176.063 176.300 -0.130 0.000 1.168 102 D CA -0.095 53.948 54.000 0.071 0.000 0.947 102 D CB -0.273 40.677 40.800 0.250 0.000 1.147 102 D HN 0.575 nan 8.370 nan 0.000 0.450 103 L N -1.853 119.193 121.223 -0.294 0.000 2.354 103 L HA 0.736 5.074 4.340 -0.003 0.000 0.264 103 L C -0.806 175.971 176.870 -0.156 0.000 1.008 103 L CA -1.104 53.595 54.840 -0.235 0.000 0.819 103 L CB 2.324 44.188 42.059 -0.325 0.000 1.339 103 L HN -0.066 nan 8.230 nan 0.000 0.420 104 M N 3.506 123.110 119.600 0.006 0.000 2.322 104 M HA 0.502 4.980 4.480 -0.003 0.000 0.286 104 M C -2.301 174.116 176.300 0.196 0.000 1.111 104 M CA -0.473 54.919 55.300 0.154 0.000 0.941 104 M CB 2.393 35.054 32.600 0.100 0.000 1.671 104 M HN 0.751 nan 8.290 nan 0.000 0.470 105 L N 5.615 127.004 121.223 0.278 0.000 2.276 105 L HA 0.528 4.866 4.340 -0.003 0.000 0.286 105 L C -0.709 176.344 176.870 0.305 0.000 1.061 105 L CA -0.456 54.504 54.840 0.199 0.000 0.807 105 L CB 1.382 43.406 42.059 -0.059 0.000 1.177 105 L HN 0.673 nan 8.230 nan 0.000 0.429 106 I N 4.088 124.807 120.570 0.248 0.000 2.339 106 I HA 0.250 4.418 4.170 -0.003 0.000 0.290 106 I C 0.063 176.267 176.117 0.144 0.000 0.994 106 I CA -0.558 60.815 61.300 0.121 0.000 1.191 106 I CB 1.539 39.425 38.000 -0.190 0.000 1.343 106 I HN 0.526 nan 8.210 nan 0.000 0.458 107 K N 7.417 127.749 120.400 -0.114 0.000 2.248 107 K HA 0.475 4.793 4.320 -0.003 0.000 0.281 107 K C -0.769 175.591 176.600 -0.400 0.000 1.054 107 K CA -0.551 55.268 56.287 -0.779 0.000 0.903 107 K CB 0.756 32.550 32.500 -1.178 0.000 1.077 107 K HN 0.517 nan 8.250 nan 0.000 0.474 108 L N 4.043 125.045 121.223 -0.368 0.000 2.439 108 L HA 0.026 4.364 4.340 -0.003 0.000 0.269 108 L C 1.204 177.963 176.870 -0.185 0.000 1.179 108 L CA -0.502 54.227 54.840 -0.185 0.000 0.828 108 L CB 0.585 42.570 42.059 -0.124 0.000 1.106 108 L HN 0.756 nan 8.230 nan 0.000 0.467 109 D N 0.909 121.246 120.400 -0.105 0.000 2.087 109 D HA -0.151 4.487 4.640 -0.003 0.000 0.192 109 D C 0.687 176.933 176.300 -0.089 0.000 0.993 109 D CA 1.457 55.403 54.000 -0.090 0.000 0.828 109 D CB 0.214 40.982 40.800 -0.053 0.000 0.968 109 D HN 0.603 nan 8.370 nan 0.000 0.448 110 E N 0.744 120.905 120.200 -0.066 0.000 2.145 110 E HA 0.243 4.591 4.350 -0.003 0.000 0.270 110 E C -0.686 175.886 176.600 -0.048 0.000 0.906 110 E CA -0.369 56.000 56.400 -0.051 0.000 0.761 110 E CB 1.353 31.033 29.700 -0.033 0.000 1.116 110 E HN -0.100 nan 8.360 nan 0.000 0.408 111 S N 3.386 119.060 115.700 -0.043 0.000 2.558 111 S HA 0.030 4.498 4.470 -0.003 0.000 0.293 111 S C 0.332 174.930 174.600 -0.002 0.000 1.292 111 S CA -0.278 57.913 58.200 -0.015 0.000 1.063 111 S CB 0.117 63.323 63.200 0.010 0.000 0.831 111 S HN 0.449 nan 8.310 nan 0.000 0.499 112 V N 3.107 123.028 119.914 0.011 0.000 2.997 112 V HA 0.710 4.828 4.120 -0.003 0.000 0.311 112 V C 0.203 176.300 176.094 0.006 0.000 1.066 112 V CA -0.847 61.459 62.300 0.009 0.000 1.039 112 V CB 1.461 33.294 31.823 0.018 0.000 1.081 112 V HN 0.808 nan 8.190 nan 0.000 0.467 113 S N 1.568 117.269 115.700 0.001 0.000 2.420 113 S HA 0.322 4.790 4.470 -0.003 0.000 0.313 113 S C -0.141 174.458 174.600 -0.002 0.000 1.079 113 S CA -0.463 57.735 58.200 -0.004 0.000 1.104 113 S CB 0.293 63.489 63.200 -0.007 0.000 0.969 113 S HN 0.859 nan 8.310 nan 0.000 0.471 114 E N 2.796 122.994 120.200 -0.002 0.000 2.562 114 E HA -0.004 4.344 4.350 -0.003 0.000 0.241 114 E C 0.729 177.326 176.600 -0.005 0.000 1.136 114 E CA -0.050 56.352 56.400 0.003 0.000 0.952 114 E CB 0.138 29.840 29.700 0.003 0.000 0.975 114 E HN 0.609 nan 8.360 nan 0.000 0.494 115 S N 2.286 117.982 115.700 -0.008 0.000 2.566 115 S HA 0.096 4.564 4.470 -0.003 0.000 0.277 115 S C 0.975 175.557 174.600 -0.029 0.000 1.150 115 S CA -0.558 57.630 58.200 -0.021 0.000 1.032 115 S CB 1.204 64.388 63.200 -0.027 0.000 1.157 115 S HN 0.464 nan 8.310 nan 0.000 0.507 116 D N 0.341 120.712 120.400 -0.049 0.000 2.149 116 D HA -0.048 4.591 4.640 -0.003 0.000 0.201 116 D C 1.679 177.931 176.300 -0.080 0.000 0.972 116 D CA 1.918 55.879 54.000 -0.064 0.000 0.835 116 D CB -0.263 40.487 40.800 -0.084 0.000 0.966 116 D HN 0.768 nan 8.370 nan 0.000 0.476 117 T N -1.954 112.543 114.554 -0.095 0.000 3.105 117 T HA 0.321 4.669 4.350 -0.003 0.000 0.253 117 T C 0.887 175.582 174.700 -0.008 0.000 1.047 117 T CA -0.272 61.785 62.100 -0.073 0.000 0.944 117 T CB 0.223 68.979 68.868 -0.187 0.000 1.016 117 T HN 0.001 nan 8.240 nan 0.000 0.544 118 I N 1.539 122.099 120.570 -0.016 0.000 2.583 118 I HA 0.472 4.640 4.170 -0.003 0.000 0.276 118 I C -0.455 175.673 176.117 0.018 0.000 1.089 118 I CA -0.740 60.563 61.300 0.006 0.000 1.103 118 I CB 1.446 39.458 38.000 0.019 0.000 1.209 118 I HN 0.062 nan 8.210 nan 0.000 0.484 119 R N 3.360 123.879 120.500 0.032 0.000 2.807 119 R HA 0.663 5.001 4.340 -0.003 0.000 0.276 119 R C -0.276 176.131 176.300 0.178 0.000 0.979 119 R CA -0.395 55.755 56.100 0.082 0.000 0.928 119 R CB 2.247 32.596 30.300 0.081 0.000 1.191 119 R HN 0.614 nan 8.270 nan 0.000 0.471 120 S N 3.010 118.808 115.700 0.163 0.000 2.672 120 S HA 0.497 4.965 4.470 -0.003 0.000 0.276 120 S C -0.005 174.721 174.600 0.210 0.000 1.207 120 S CA -0.787 57.533 58.200 0.200 0.000 1.002 120 S CB 1.073 64.347 63.200 0.123 0.000 0.998 120 S HN 0.590 nan 8.310 nan 0.000 0.542 121 I N 1.081 121.736 120.570 0.142 0.000 2.846 121 I HA 0.575 4.743 4.170 -0.003 0.000 0.307 121 I C -0.491 175.563 176.117 -0.105 0.000 1.053 121 I CA -0.637 60.615 61.300 -0.079 0.000 1.050 121 I CB 2.257 39.958 38.000 -0.498 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 5.967 121.565 115.700 -0.170 0.000 2.608 122 S HA 0.615 5.083 4.470 -0.003 0.000 0.291 122 S C -0.417 174.176 174.600 -0.012 0.000 1.146 122 S CA -0.786 57.370 58.200 -0.073 0.000 1.043 122 S CB 1.460 64.621 63.200 -0.065 0.000 1.037 122 S HN 0.469 nan 8.310 nan 0.000 0.520 123 I N 1.957 122.566 120.570 0.066 0.000 2.395 123 I HA 0.369 4.537 4.170 -0.003 0.000 0.289 123 I C 0.850 177.059 176.117 0.153 0.000 1.023 123 I CA -0.563 60.792 61.300 0.091 0.000 1.350 123 I CB 0.894 38.941 38.000 0.079 0.000 1.409 123 I HN 0.872 nan 8.210 nan 0.000 0.507 124 A N 5.387 128.281 122.820 0.124 0.000 2.540 124 A HA 0.292 4.610 4.320 -0.003 0.000 0.239 124 A C 0.572 178.114 177.584 -0.069 0.000 1.061 124 A CA 0.006 52.023 52.037 -0.032 0.000 0.758 124 A CB 0.013 18.940 19.000 -0.122 0.000 0.991 124 A HN 0.822 nan 8.150 nan 0.000 0.502 128 c N 1.738 120.232 118.600 -0.177 0.000 2.422 128 c HA 0.539 5.107 4.570 -0.003 0.000 0.364 128 c C -1.996 171.938 174.090 -0.261 0.000 1.251 128 c CA -0.857 55.343 56.329 -0.216 0.000 2.441 128 c CB 0.019 42.428 42.510 -0.170 0.000 2.393 128 c HN 0.579 nan 8.230 nan 0.000 0.606 129 P HA 0.142 nan 4.420 nan 0.000 0.265 129 P C -0.099 177.069 177.300 -0.220 0.000 1.187 129 P CA 0.523 63.378 63.100 -0.408 0.000 0.766 129 P CB 0.334 31.576 31.700 -0.764 0.000 0.820 133 G N 1.284 110.087 108.800 0.005 0.000 2.336 133 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.233 133 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.233 133 G C 0.490 175.388 174.900 -0.003 0.000 1.053 133 G CA 0.438 45.540 45.100 0.002 0.000 0.625 133 G HN 1.339 nan 8.290 nan 0.000 0.511 134 N N 1.345 120.037 118.700 -0.013 0.000 2.412 134 N HA 0.282 5.020 4.740 -0.003 0.000 0.254 134 N C 0.066 175.569 175.510 -0.012 0.000 1.232 134 N CA 1.203 54.241 53.050 -0.020 0.000 0.880 134 N CB 0.912 39.375 38.487 -0.041 0.000 1.076 134 N HN 0.418 nan 8.380 nan 0.000 0.458 135 S N 2.706 118.401 115.700 -0.009 0.000 2.480 135 S HA 0.532 5.000 4.470 -0.003 0.000 0.286 135 S C -0.363 174.232 174.600 -0.009 0.000 1.180 135 S CA -0.578 57.620 58.200 -0.004 0.000 1.075 135 S CB 0.118 63.318 63.200 0.001 0.000 0.996 135 S HN 0.548 nan 8.310 nan 0.000 0.487 136 c N 3.891 122.483 118.600 -0.014 0.000 3.108 136 c HA 0.782 5.350 4.570 -0.003 0.000 0.321 136 c C -0.458 173.620 174.090 -0.020 0.000 1.357 136 c CA -0.983 55.331 56.329 -0.024 0.000 1.562 136 c CB 1.045 43.525 42.510 -0.049 0.000 2.003 136 c HN 0.930 nan 8.230 nan 0.000 0.460 137 L N 1.451 122.667 121.223 -0.012 0.000 2.354 137 L HA 0.963 5.301 4.340 -0.003 0.000 0.269 137 L C -0.660 176.213 176.870 0.004 0.000 1.005 137 L CA -0.203 54.641 54.840 0.007 0.000 0.819 137 L CB 1.745 43.828 42.059 0.039 0.000 1.311 137 L HN 0.721 nan 8.230 nan 0.000 0.423 138 V N 2.642 122.566 119.914 0.016 0.000 3.007 138 V HA 0.965 5.083 4.120 -0.003 0.000 0.311 138 V C -1.095 175.016 176.094 0.029 0.000 1.120 138 V CA 0.495 62.818 62.300 0.037 0.000 0.980 138 V CB 2.367 34.228 31.823 0.063 0.000 1.033 138 V HN 1.119 nan 8.190 nan 0.000 0.429 139 S N 3.010 118.722 115.700 0.020 0.000 2.588 139 S HA 1.057 5.525 4.470 -0.003 0.000 0.275 139 S C -0.255 174.269 174.600 -0.125 0.000 1.130 139 S CA -0.186 57.968 58.200 -0.077 0.000 0.855 139 S CB 1.578 64.712 63.200 -0.110 0.000 1.116 139 S HN 2.390 nan 8.310 nan 0.000 0.472 140 G N -0.263 108.377 108.800 -0.268 0.000 2.328 140 G HA2 0.399 4.357 3.960 -0.003 0.000 0.295 140 G HA3 0.399 4.357 3.960 -0.003 0.000 0.295 140 G C -1.322 173.400 174.900 -0.296 0.000 1.413 140 G CA -0.803 44.142 45.100 -0.258 0.000 0.817 140 G HN 0.652 nan 8.290 nan 0.000 0.546 141 W N 1.151 122.436 121.300 -0.026 0.000 3.223 141 W HA 0.376 5.034 4.660 -0.004 0.000 0.389 141 W C 1.121 177.632 176.519 -0.012 0.000 1.118 141 W CA -0.137 57.187 57.345 -0.036 0.000 1.902 141 W CB 0.807 30.235 29.460 -0.054 0.000 1.094 141 W HN 0.801 nan 8.180 nan 0.000 0.666 142 G N 0.941 109.840 108.800 0.166 0.000 2.683 142 G HA2 0.277 4.236 3.960 -0.003 0.000 0.260 142 G HA3 0.277 4.236 3.960 -0.003 0.000 0.260 142 G C -0.286 174.671 174.900 0.096 0.000 1.238 142 G CA -0.622 44.554 45.100 0.126 0.000 0.934 142 G HN -0.108 nan 8.290 nan 0.000 0.534 143 L N -0.588 120.684 121.223 0.082 0.000 2.543 143 L HA 0.062 4.400 4.340 -0.003 0.000 0.285 143 L C 0.841 177.741 176.870 0.051 0.000 1.236 143 L CA 0.682 55.560 54.840 0.064 0.000 0.871 143 L CB 0.136 42.231 42.059 0.059 0.000 1.121 143 L HN 0.255 nan 8.230 nan 0.000 0.501 144 L N 1.946 123.195 121.223 0.043 0.000 2.416 144 L HA 0.420 4.758 4.340 -0.003 0.000 0.263 144 L C 1.550 178.439 176.870 0.031 0.000 1.065 144 L CA -0.461 54.399 54.840 0.033 0.000 0.798 144 L CB 0.703 42.779 42.059 0.028 0.000 1.267 144 L HN 0.780 nan 8.230 nan 0.000 0.467 145 A N 0.900 123.736 122.820 0.026 0.000 2.042 145 A HA -0.225 4.093 4.320 -0.003 0.000 0.222 145 A C 1.476 179.075 177.584 0.024 0.000 1.167 145 A CA 2.253 54.305 52.037 0.025 0.000 0.649 145 A CB -1.040 17.972 19.000 0.021 0.000 0.809 145 A HN 0.935 nan 8.150 nan 0.000 0.457 146 N N -0.947 117.767 118.700 0.024 0.000 2.383 146 N HA 0.374 5.112 4.740 -0.003 0.000 0.192 146 N C 0.870 176.396 175.510 0.025 0.000 1.141 146 N CA 0.825 53.888 53.050 0.023 0.000 0.851 146 N CB -0.438 38.062 38.487 0.021 0.000 0.976 146 N HN 0.855 nan 8.380 nan 0.000 0.465 151 M N 4.047 123.677 119.600 0.050 0.000 2.211 151 M HA 0.334 4.812 4.480 -0.003 0.000 0.356 151 M C -1.739 174.601 176.300 0.067 0.000 1.216 151 M CA -1.928 53.412 55.300 0.067 0.000 1.134 151 M CB 0.430 33.070 32.600 0.067 0.000 1.564 151 M HN 0.271 nan 8.290 nan 0.000 0.463 152 P HA 0.252 nan 4.420 nan 0.000 0.276 152 P C 0.303 177.664 177.300 0.102 0.000 1.252 152 P CA -0.138 63.007 63.100 0.075 0.000 0.802 152 P CB 0.462 32.195 31.700 0.054 0.000 1.035 153 T N -2.354 112.241 114.554 0.069 0.000 3.044 153 T HA 0.162 4.510 4.350 -0.003 0.000 0.255 153 T C 1.028 175.777 174.700 0.081 0.000 1.073 153 T CA 0.395 62.534 62.100 0.065 0.000 1.125 153 T CB -0.496 68.396 68.868 0.039 0.000 0.908 153 T HN 0.417 nan 8.240 nan 0.000 0.480 154 V N -1.181 118.746 119.914 0.022 0.000 3.126 154 V HA 0.767 4.885 4.120 -0.003 0.000 0.314 154 V C -0.327 175.587 176.094 -0.300 0.000 1.138 154 V CA -1.966 60.236 62.300 -0.164 0.000 1.034 154 V CB 1.424 32.986 31.823 -0.435 0.000 1.075 154 V HN 0.166 nan 8.190 nan 0.000 0.442 155 L N 2.532 123.356 121.223 -0.665 0.000 2.499 155 L HA 0.330 4.668 4.340 -0.003 0.000 0.273 155 L C 0.189 176.729 176.870 -0.551 0.000 1.195 155 L CA 0.924 55.145 54.840 -1.031 0.000 0.882 155 L CB 0.002 41.446 42.059 -1.026 0.000 1.133 155 L HN 0.816 nan 8.230 nan 0.000 0.483 156 Q N 4.033 123.556 119.800 -0.461 0.000 2.214 156 Q HA 0.443 4.781 4.340 -0.003 0.000 0.251 156 Q C -1.033 174.859 176.000 -0.180 0.000 0.936 156 Q CA -0.277 55.391 55.803 -0.225 0.000 0.894 156 Q CB 1.836 30.488 28.738 -0.144 0.000 1.252 156 Q HN 0.739 nan 8.270 nan 0.000 0.448 157 c N 1.145 119.687 118.600 -0.096 0.000 2.609 157 c HA 0.821 5.389 4.570 -0.003 0.000 0.313 157 c C -0.383 173.693 174.090 -0.022 0.000 1.175 157 c CA -0.646 55.650 56.329 -0.054 0.000 1.434 157 c CB 1.792 44.279 42.510 -0.038 0.000 2.005 157 c HN 0.641 nan 8.230 nan 0.000 0.471 158 V N 3.580 123.491 119.914 -0.004 0.000 3.178 158 V HA 0.595 4.713 4.120 -0.003 0.000 0.302 158 V C -1.505 174.597 176.094 0.014 0.000 1.262 158 V CA -0.455 61.850 62.300 0.008 0.000 1.030 158 V CB 2.744 34.576 31.823 0.015 0.000 1.074 158 V HN 0.976 nan 8.190 nan 0.000 0.438 159 N N 1.549 120.258 118.700 0.015 0.000 2.362 159 N HA 0.803 5.541 4.740 -0.003 0.000 0.298 159 N C -1.150 174.370 175.510 0.016 0.000 1.048 159 N CA -0.335 52.722 53.050 0.012 0.000 0.858 159 N CB 2.081 40.574 38.487 0.011 0.000 1.218 159 N HN 0.734 nan 8.380 nan 0.000 0.488 160 V N -1.349 118.571 119.914 0.008 0.000 2.971 160 V HA 0.736 4.855 4.120 -0.003 0.000 0.309 160 V C -0.473 175.628 176.094 0.011 0.000 1.130 160 V CA -0.835 61.477 62.300 0.020 0.000 0.964 160 V CB 1.838 33.681 31.823 0.034 0.000 1.029 160 V HN 0.537 nan 8.190 nan 0.000 0.427 161 S N 1.613 117.328 115.700 0.027 0.000 2.608 161 S HA 0.703 5.171 4.470 -0.003 0.000 0.291 161 S C -0.084 174.546 174.600 0.051 0.000 1.146 161 S CA -0.642 57.574 58.200 0.026 0.000 1.043 161 S CB 1.779 64.992 63.200 0.022 0.000 1.037 161 S HN 0.845 nan 8.310 nan 0.000 0.520 162 V N 2.761 122.707 119.914 0.052 0.000 2.673 162 V HA 0.106 4.224 4.120 -0.003 0.000 0.303 162 V C 0.209 176.355 176.094 0.086 0.000 1.046 162 V CA -0.078 62.282 62.300 0.100 0.000 1.126 162 V CB 0.552 32.408 31.823 0.056 0.000 0.934 162 V HN 0.641 nan 8.190 nan 0.000 0.487 163 V N 4.405 124.390 119.914 0.118 0.000 2.713 163 V HA 0.394 4.513 4.120 -0.003 0.000 0.307 163 V C 0.505 176.642 176.094 0.072 0.000 1.052 163 V CA -0.485 61.865 62.300 0.084 0.000 0.967 163 V CB 2.052 33.931 31.823 0.093 0.000 1.019 163 V HN 1.068 nan 8.190 nan 0.000 0.459 164 S N 1.697 117.419 115.700 0.036 0.000 2.579 164 S HA 0.091 4.559 4.470 -0.003 0.000 0.275 164 S C 1.020 175.619 174.600 -0.002 0.000 1.345 164 S CA 0.158 58.367 58.200 0.015 0.000 1.031 164 S CB 0.727 63.926 63.200 -0.003 0.000 0.892 164 S HN 0.853 nan 8.310 nan 0.000 0.529 165 E N 0.893 121.083 120.200 -0.018 0.000 2.058 165 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 165 E C 1.920 178.429 176.600 -0.151 0.000 0.997 165 E CA 1.628 57.983 56.400 -0.075 0.000 0.801 165 E CB -0.205 29.469 29.700 -0.043 0.000 0.746 165 E HN 0.908 nan 8.360 nan 0.000 0.450 166 E N -0.083 120.062 120.200 -0.091 0.000 2.012 166 E HA -0.214 4.134 4.350 -0.003 0.000 0.197 166 E C 2.120 178.667 176.600 -0.088 0.000 1.007 166 E CA 1.877 58.224 56.400 -0.089 0.000 0.816 166 E CB -0.073 29.597 29.700 -0.049 0.000 0.762 166 E HN 0.166 nan 8.360 nan 0.000 0.451 167 V N 0.881 120.765 119.914 -0.050 0.000 2.453 167 V HA -0.336 3.782 4.120 -0.003 0.000 0.252 167 V C 2.586 178.663 176.094 -0.029 0.000 1.068 167 V CA 1.737 64.020 62.300 -0.029 0.000 1.070 167 V CB -0.586 31.236 31.823 -0.001 0.000 0.664 167 V HN 0.626 nan 8.190 nan 0.000 0.461 168 c N 0.649 119.208 118.600 -0.069 0.000 2.476 168 c HA -0.094 4.474 4.570 -0.003 0.000 0.278 168 c C 3.347 177.353 174.090 -0.140 0.000 1.274 168 c CA 1.270 57.576 56.329 -0.039 0.000 1.713 168 c CB -0.926 41.548 42.510 -0.060 0.000 2.039 168 c HN 0.756 nan 8.230 nan 0.000 0.484 169 S N 0.451 115.853 115.700 -0.498 0.000 2.402 169 S HA -0.134 4.334 4.470 -0.003 0.000 0.229 169 S C 1.773 176.314 174.600 -0.098 0.000 1.021 169 S CA 1.344 59.207 58.200 -0.561 0.000 0.974 169 S CB -0.519 62.262 63.200 -0.700 0.000 0.800 169 S HN 0.748 nan 8.310 nan 0.000 0.484 170 K N 0.899 121.257 120.400 -0.070 0.000 2.076 170 K HA 0.252 4.571 4.320 -0.003 0.000 0.204 170 K C 2.077 178.676 176.600 -0.001 0.000 1.051 170 K CA 0.816 57.093 56.287 -0.017 0.000 0.949 170 K CB -0.386 32.097 32.500 -0.028 0.000 0.726 170 K HN 0.277 nan 8.250 nan 0.000 0.443 171 L N -0.097 121.124 121.223 -0.004 0.000 2.265 171 L HA -0.170 4.168 4.340 -0.003 0.000 0.215 171 L C 1.060 177.842 176.870 -0.147 0.000 1.117 171 L CA 1.286 56.081 54.840 -0.076 0.000 0.782 171 L CB 0.067 42.081 42.059 -0.075 0.000 0.914 171 L HN 0.246 nan 8.230 nan 0.000 0.441 172 Y N -2.081 118.262 120.300 0.071 0.000 2.588 172 Y HA 0.149 4.697 4.550 -0.003 0.000 0.247 172 Y C 0.611 176.611 175.900 0.167 0.000 1.157 172 Y CA -1.118 57.069 58.100 0.144 0.000 1.215 172 Y CB 0.352 38.950 38.460 0.229 0.000 1.245 172 Y HN -0.005 nan 8.280 nan 0.000 0.534 173 D N 2.453 122.990 120.400 0.228 0.000 2.472 173 D HA -0.024 4.614 4.640 -0.003 0.000 0.237 173 D C -1.619 174.759 176.300 0.131 0.000 1.141 173 D CA -0.532 53.576 54.000 0.180 0.000 0.875 173 D CB 1.433 42.295 40.800 0.103 0.000 1.192 173 D HN 0.143 nan 8.370 nan 0.000 0.450 174 P HA 0.134 nan 4.420 nan 0.000 0.268 174 P C 1.391 178.774 177.300 0.138 0.000 1.329 174 P CA -0.041 63.133 63.100 0.123 0.000 0.899 174 P CB 0.348 32.091 31.700 0.071 0.000 1.378 175 L N -1.142 120.181 121.223 0.167 0.000 2.376 175 L HA 0.009 4.347 4.340 -0.003 0.000 0.219 175 L C 1.274 178.272 176.870 0.213 0.000 1.133 175 L CA 0.147 55.073 54.840 0.144 0.000 0.816 175 L CB -0.582 41.564 42.059 0.144 0.000 0.933 175 L HN 0.033 nan 8.230 nan 0.000 0.449 176 Y N 0.618 121.039 120.300 0.202 0.000 2.511 176 Y HA 0.113 4.661 4.550 -0.003 0.000 0.332 176 Y C 0.116 176.143 175.900 0.211 0.000 1.177 176 Y CA -0.166 58.053 58.100 0.198 0.000 1.422 176 Y CB 0.310 38.879 38.460 0.182 0.000 1.271 176 Y HN 0.048 nan 8.280 nan 0.000 0.550 177 H N 5.642 124.146 119.070 -0.944 0.000 2.946 177 H HA 0.398 4.952 4.556 -0.003 0.000 0.365 177 H C -2.426 172.369 175.328 -0.888 0.000 1.197 177 H CA -2.538 53.090 56.048 -0.701 0.000 1.131 177 H CB 2.480 32.073 29.762 -0.281 0.000 1.849 177 H HN 0.358 nan 8.280 nan 0.000 0.555 178 P HA -0.062 nan 4.420 nan 0.000 0.231 178 P C 0.230 177.284 177.300 -0.410 0.000 1.158 178 P CA 1.467 64.202 63.100 -0.609 0.000 0.763 178 P CB 0.192 31.575 31.700 -0.529 0.000 0.805 179 S N -1.705 113.794 115.700 -0.336 0.000 2.679 179 S HA 0.269 4.737 4.470 -0.003 0.000 0.233 179 S C 0.562 175.261 174.600 0.165 0.000 0.951 179 S CA -0.316 57.931 58.200 0.078 0.000 0.973 179 S CB -1.092 62.388 63.200 0.467 0.000 0.778 179 S HN 0.073 nan 8.310 nan 0.000 0.477 180 M N -0.371 119.251 119.600 0.038 0.000 2.622 180 M HA 0.860 5.338 4.480 -0.003 0.000 0.276 180 M C -1.382 175.059 176.300 0.235 0.000 1.265 180 M CA -1.230 54.120 55.300 0.084 0.000 0.850 180 M CB 1.594 34.169 32.600 -0.041 0.000 1.720 180 M HN 0.143 nan 8.290 nan 0.000 0.465 181 F N -1.414 118.600 119.950 0.106 0.000 2.713 181 F HA 0.854 5.379 4.527 -0.003 0.000 0.311 181 F C -1.926 173.948 175.800 0.124 0.000 1.141 181 F CA -1.086 57.004 58.000 0.151 0.000 0.939 181 F CB 0.969 40.038 39.000 0.115 0.000 1.325 181 F HN 0.760 nan 8.300 nan 0.000 0.453 182 c N 2.064 120.722 118.600 0.097 0.000 2.391 182 c HA 1.001 5.570 4.570 -0.003 0.000 0.339 182 c C -0.015 174.175 174.090 0.168 0.000 1.205 182 c CA -0.018 56.341 56.329 0.051 0.000 1.937 182 c CB 0.628 43.196 42.510 0.097 0.000 2.341 182 c HN 1.107 nan 8.230 nan 0.000 0.516 183 A N 2.016 124.943 122.820 0.178 0.000 2.547 183 A HA 0.885 5.203 4.320 -0.003 0.000 0.297 183 A C -0.080 177.599 177.584 0.159 0.000 1.056 183 A CA 0.502 52.635 52.037 0.161 0.000 0.688 183 A CB 0.823 19.847 19.000 0.040 0.000 1.282 183 A HN 2.497 nan 8.150 nan 0.000 0.400 184 G N 0.754 109.617 108.800 0.105 0.000 2.481 184 G HA2 0.494 4.452 3.960 -0.003 0.000 0.230 184 G HA3 0.494 4.452 3.960 -0.003 0.000 0.230 184 G C 1.341 176.289 174.900 0.080 0.000 1.210 184 G CA 1.203 46.358 45.100 0.091 0.000 0.936 184 G HN 2.982 nan 8.290 nan 0.000 0.583 185 G N -0.287 108.557 108.800 0.074 0.000 2.341 185 G HA2 0.288 4.246 3.960 -0.003 0.000 0.278 185 G HA3 0.288 4.246 3.960 -0.003 0.000 0.278 185 G C 0.879 175.806 174.900 0.045 0.000 1.111 185 G CA 1.376 46.514 45.100 0.062 0.000 0.982 185 G HN 2.896 nan 8.290 nan 0.000 0.502 186 D N -1.537 118.874 120.400 0.019 0.000 3.015 186 D HA -0.367 4.272 4.640 -0.003 0.000 0.211 186 D C 0.906 177.219 176.300 0.022 0.000 1.178 186 D CA 2.206 56.217 54.000 0.019 0.000 0.905 186 D CB -1.467 39.344 40.800 0.019 0.000 1.057 186 D HN 1.586 nan 8.370 nan 0.000 0.375 187 Q N -1.393 118.422 119.800 0.025 0.000 2.457 187 Q HA -0.255 4.083 4.340 -0.003 0.000 0.283 187 Q C -0.782 175.237 176.000 0.031 0.000 1.234 187 Q CA 1.467 57.287 55.803 0.028 0.000 0.877 187 Q CB -1.080 27.672 28.738 0.024 0.000 1.250 187 Q HN 0.597 nan 8.270 nan 0.000 0.481 188 K N 0.995 121.416 120.400 0.035 0.000 2.227 188 K HA 0.463 4.782 4.320 -0.003 0.000 0.280 188 K C -0.391 176.241 176.600 0.053 0.000 1.041 188 K CA -0.401 55.908 56.287 0.038 0.000 0.905 188 K CB 1.297 33.817 32.500 0.034 0.000 1.068 188 K HN 0.117 nan 8.250 nan 0.000 0.470 189 D N 0.351 120.786 120.400 0.058 0.000 2.725 189 D HA 0.168 4.806 4.640 -0.003 0.000 0.292 189 D C -0.908 175.438 176.300 0.078 0.000 1.288 189 D CA -0.408 53.640 54.000 0.080 0.000 0.784 189 D CB 1.198 42.038 40.800 0.066 0.000 1.308 189 D HN 0.336 nan 8.370 nan 0.000 0.429 190 S N -0.450 115.305 115.700 0.091 0.000 2.671 190 S HA 0.748 5.216 4.470 -0.003 0.000 0.272 190 S C -0.284 174.342 174.600 0.043 0.000 1.174 190 S CA -0.586 57.657 58.200 0.071 0.000 1.004 190 S CB 1.285 64.528 63.200 0.071 0.000 1.077 190 S HN 0.700 nan 8.310 nan 0.000 0.553 191 C N -0.040 119.288 119.300 0.046 0.000 3.295 191 C HA 0.420 4.878 4.460 -0.003 0.000 0.341 191 C C -1.403 173.630 174.990 0.071 0.000 1.418 191 C CA -1.005 58.044 59.018 0.052 0.000 1.240 191 C CB 0.461 28.232 27.740 0.053 0.000 1.562 191 C HN 0.989 nan 8.230 nan 0.000 0.457 192 N N 1.079 119.826 118.700 0.078 0.000 2.217 192 N HA 0.376 5.114 4.740 -0.003 0.000 0.268 192 N C 0.937 176.514 175.510 0.112 0.000 1.290 192 N CA 2.185 55.295 53.050 0.100 0.000 0.831 192 N CB 0.183 38.724 38.487 0.090 0.000 1.057 192 N HN 1.386 nan 8.380 nan 0.000 0.481 193 G N 1.331 110.213 108.800 0.137 0.000 2.195 193 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.224 193 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.224 193 G C 0.286 175.268 174.900 0.135 0.000 0.990 193 G CA 0.010 45.195 45.100 0.141 0.000 0.639 193 G HN 0.588 nan 8.290 nan 0.000 0.514 194 D N 0.897 121.369 120.400 0.119 0.000 2.398 194 D HA 0.263 4.901 4.640 -0.003 0.000 0.210 194 D C 1.083 177.440 176.300 0.096 0.000 1.094 194 D CA 0.349 54.413 54.000 0.106 0.000 0.839 194 D CB 0.466 41.318 40.800 0.086 0.000 0.963 194 D HN 0.299 nan 8.370 nan 0.000 0.506 195 S N -0.241 115.524 115.700 0.109 0.000 2.558 195 S HA 0.293 4.761 4.470 -0.003 0.000 0.293 195 S C 1.594 176.197 174.600 0.006 0.000 1.292 195 S CA 0.878 59.130 58.200 0.088 0.000 1.063 195 S CB 0.859 64.150 63.200 0.152 0.000 0.831 195 S HN 0.490 nan 8.310 nan 0.000 0.499 196 G N 2.255 111.050 108.800 -0.008 0.000 2.212 196 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.266 196 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.266 196 G C 0.473 175.406 174.900 0.054 0.000 0.978 196 G CA 0.042 45.136 45.100 -0.010 0.000 0.632 196 G HN 1.141 nan 8.290 nan 0.000 0.537 197 G N 0.718 109.569 108.800 0.085 0.000 2.636 197 G HA2 0.522 4.480 3.960 -0.003 0.000 0.246 197 G HA3 0.522 4.480 3.960 -0.003 0.000 0.246 197 G C -1.691 173.294 174.900 0.142 0.000 1.216 197 G CA -0.031 45.137 45.100 0.114 0.000 0.854 197 G HN 0.385 nan 8.290 nan 0.000 0.572 198 P HA 0.324 nan 4.420 nan 0.000 0.286 198 P C -1.089 176.271 177.300 0.098 0.000 1.261 198 P CA -0.571 62.606 63.100 0.128 0.000 0.821 198 P CB 1.996 33.794 31.700 0.163 0.000 1.013 199 L N 4.135 125.387 121.223 0.047 0.000 2.415 199 L HA 0.392 4.731 4.340 -0.003 0.000 0.268 199 L C -0.853 175.995 176.870 -0.037 0.000 0.984 199 L CA -0.689 54.127 54.840 -0.041 0.000 0.853 199 L CB 0.616 42.561 42.059 -0.189 0.000 1.215 199 L HN 0.148 nan 8.230 nan 0.000 0.419 200 I N 3.764 124.309 120.570 -0.041 0.000 2.385 200 I HA 0.383 4.551 4.170 -0.003 0.000 0.294 200 I C -0.426 175.669 176.117 -0.036 0.000 0.988 200 I CA -0.446 60.813 61.300 -0.067 0.000 1.265 200 I CB 1.045 38.994 38.000 -0.085 0.000 1.388 200 I HN 0.569 nan 8.210 nan 0.000 0.480 201 c N 4.488 123.075 118.600 -0.022 0.000 2.442 201 c HA 0.342 4.910 4.570 -0.003 0.000 0.335 201 c C 0.417 174.526 174.090 0.031 0.000 1.134 201 c CA -0.889 55.430 56.329 -0.016 0.000 1.344 201 c CB -0.319 42.157 42.510 -0.058 0.000 1.956 201 c HN 1.001 nan 8.230 nan 0.000 0.438 202 N N 2.507 121.233 118.700 0.044 0.000 2.756 202 N HA -0.099 4.639 4.740 -0.003 0.000 0.248 202 N C 0.416 176.024 175.510 0.163 0.000 1.062 202 N CA 0.874 53.978 53.050 0.089 0.000 0.696 202 N CB -0.931 37.605 38.487 0.080 0.000 0.946 202 N HN 1.541 nan 8.380 nan 0.000 0.548 209 L N 2.491 123.675 121.223 -0.065 0.000 2.342 209 L HA 0.338 4.676 4.340 -0.003 0.000 0.285 209 L C 0.704 177.576 176.870 0.004 0.000 1.095 209 L CA 0.483 55.261 54.840 -0.102 0.000 0.843 209 L CB 0.959 42.953 42.059 -0.109 0.000 1.201 209 L HN 0.801 nan 8.230 nan 0.000 0.445 210 Q N 3.453 123.256 119.800 0.004 0.000 2.324 210 Q HA 0.405 4.743 4.340 -0.003 0.000 0.207 210 Q C 0.486 176.568 176.000 0.137 0.000 0.928 210 Q CA 0.870 56.670 55.803 -0.006 0.000 0.890 210 Q CB 0.534 29.221 28.738 -0.086 0.000 1.001 210 Q HN 0.831 nan 8.270 nan 0.000 0.517 211 G N -1.223 107.714 108.800 0.229 0.000 2.663 211 G HA2 0.573 4.531 3.960 -0.003 0.000 0.299 211 G HA3 0.573 4.531 3.960 -0.003 0.000 0.299 211 G C -1.908 173.148 174.900 0.260 0.000 1.372 211 G CA -0.809 44.508 45.100 0.362 0.000 0.781 211 G HN 0.075 nan 8.290 nan 0.000 0.491 212 L N 0.221 121.612 121.223 0.280 0.000 2.362 212 L HA 0.481 4.819 4.340 -0.003 0.000 0.271 212 L C 0.074 177.086 176.870 0.237 0.000 1.002 212 L CA -1.189 53.782 54.840 0.218 0.000 0.818 212 L CB 2.389 44.522 42.059 0.124 0.000 1.298 212 L HN 0.279 nan 8.230 nan 0.000 0.420 213 V N 2.024 122.061 119.914 0.204 0.000 2.434 213 V HA -0.055 4.064 4.120 -0.003 0.000 0.281 213 V C 0.869 176.944 176.094 -0.032 0.000 1.005 213 V CA 0.801 63.098 62.300 -0.005 0.000 1.089 213 V CB 0.694 32.556 31.823 0.065 0.000 0.978 213 V HN 0.975 nan 8.190 nan 0.000 0.474 214 S N 4.656 120.261 115.700 -0.160 0.000 2.583 214 S HA 0.454 4.922 4.470 -0.003 0.000 0.203 214 S C 0.120 174.820 174.600 0.166 0.000 0.952 214 S CA 0.438 58.688 58.200 0.084 0.000 0.887 214 S CB 0.327 63.539 63.200 0.020 0.000 0.857 214 S HN 0.748 nan 8.310 nan 0.000 0.611 215 F N -1.589 118.257 119.950 -0.173 0.000 2.985 215 F HA 0.795 5.320 4.527 -0.003 0.000 0.322 215 F C -0.431 175.268 175.800 -0.170 0.000 1.187 215 F CA -0.327 57.586 58.000 -0.144 0.000 0.910 215 F CB 0.959 39.879 39.000 -0.132 0.000 1.411 215 F HN 0.418 nan 8.300 nan 0.000 0.492 216 G N 0.717 109.639 108.800 0.203 0.000 2.387 216 G HA2 0.401 4.359 3.960 -0.003 0.000 0.294 216 G HA3 0.401 4.359 3.960 -0.003 0.000 0.294 216 G C -2.192 172.871 174.900 0.271 0.000 1.509 216 G CA -1.321 43.875 45.100 0.160 0.000 0.806 216 G HN 0.761 nan 8.290 nan 0.000 0.546 217 K N -0.480 120.087 120.400 0.278 0.000 2.336 217 K HA 0.547 4.865 4.320 -0.003 0.000 0.262 217 K C 0.369 177.029 176.600 0.099 0.000 0.992 217 K CA 0.520 56.904 56.287 0.162 0.000 0.927 217 K CB 0.973 33.526 32.500 0.089 0.000 0.956 217 K HN 0.805 nan 8.250 nan 0.000 0.495 218 A N 2.331 125.192 122.820 0.069 0.000 2.380 218 A HA 0.525 4.843 4.320 -0.003 0.000 0.315 218 A C -2.044 175.561 177.584 0.036 0.000 1.101 218 A CA -1.416 50.652 52.037 0.051 0.000 0.771 218 A CB 0.652 19.681 19.000 0.047 0.000 1.287 218 A HN 0.619 nan 8.150 nan 0.000 0.436 219 P HA 0.115 nan 4.420 nan 0.000 0.323 219 P C 1.058 178.381 177.300 0.039 0.000 1.435 219 P CA 0.882 64.002 63.100 0.034 0.000 0.853 219 P CB -0.349 31.367 31.700 0.028 0.000 2.066 220 G N -0.320 108.504 108.800 0.040 0.000 2.468 220 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.311 220 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.311 220 G C 0.177 175.096 174.900 0.032 0.000 0.942 220 G CA 0.565 45.688 45.100 0.037 0.000 0.893 220 G HN 0.607 nan 8.290 nan 0.000 0.513 221 Q N -0.980 118.839 119.800 0.032 0.000 2.293 221 Q HA 0.467 4.806 4.340 -0.003 0.000 0.251 221 Q C 0.564 176.578 176.000 0.024 0.000 0.930 221 Q CA -0.854 54.964 55.803 0.024 0.000 0.893 221 Q CB 1.992 30.742 28.738 0.020 0.000 1.215 221 Q HN 0.115 nan 8.270 nan 0.000 0.425 222 V N 2.015 121.939 119.914 0.018 0.000 2.673 222 V HA 0.107 4.226 4.120 -0.003 0.000 0.303 222 V C 1.326 177.428 176.094 0.013 0.000 1.046 222 V CA 1.685 63.995 62.300 0.017 0.000 1.126 222 V CB 0.450 32.280 31.823 0.012 0.000 0.934 222 V HN 1.148 nan 8.190 nan 0.000 0.487 223 G N 3.844 112.654 108.800 0.017 0.000 2.184 223 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.264 223 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.264 223 G C 0.028 174.933 174.900 0.008 0.000 0.975 223 G CA 0.073 45.179 45.100 0.011 0.000 0.642 223 G HN 1.030 nan 8.290 nan 0.000 0.536 224 V N 2.337 122.264 119.914 0.023 0.000 2.276 224 V HA 0.423 4.541 4.120 -0.003 0.000 0.268 224 V C -1.442 174.706 176.094 0.091 0.000 1.032 224 V CA -1.390 60.928 62.300 0.030 0.000 0.810 224 V CB 1.433 33.263 31.823 0.013 0.000 1.060 224 V HN 0.243 nan 8.190 nan 0.000 0.446 225 P HA 0.259 nan 4.420 nan 0.000 0.272 225 P C 0.338 177.724 177.300 0.143 0.000 1.240 225 P CA 0.253 63.438 63.100 0.143 0.000 0.791 225 P CB 1.214 33.003 31.700 0.149 0.000 0.978 226 G N -0.322 108.500 108.800 0.036 0.000 2.451 226 G HA2 0.489 4.448 3.960 -0.003 0.000 0.303 226 G HA3 0.489 4.448 3.960 -0.003 0.000 0.303 226 G C -0.735 173.893 174.900 -0.454 0.000 1.166 226 G CA -0.568 44.419 45.100 -0.188 0.000 0.884 226 G HN 0.342 nan 8.290 nan 0.000 0.514 227 V N 0.504 119.891 119.914 -0.878 0.000 2.532 227 V HA 0.501 4.619 4.120 -0.003 0.000 0.295 227 V C -0.940 174.490 176.094 -1.107 0.000 1.041 227 V CA -0.495 61.172 62.300 -1.055 0.000 0.926 227 V CB 0.939 31.714 31.823 -1.746 0.000 0.992 227 V HN 0.609 nan 8.190 nan 0.000 0.457 228 Y N 0.258 120.137 120.300 -0.701 0.000 2.512 228 Y HA 0.439 4.987 4.550 -0.003 0.000 0.348 228 Y C 0.669 176.346 175.900 -0.373 0.000 0.990 228 Y CA -0.876 56.887 58.100 -0.562 0.000 1.033 228 Y CB 1.898 39.872 38.460 -0.810 0.000 1.259 228 Y HN 0.555 nan 8.280 nan 0.000 0.461 229 T N 1.841 116.434 114.554 0.065 0.000 2.853 229 T HA -0.029 4.319 4.350 -0.003 0.000 0.298 229 T C 0.218 175.167 174.700 0.414 0.000 0.978 229 T CA -0.155 62.062 62.100 0.196 0.000 1.152 229 T CB -0.125 68.830 68.868 0.146 0.000 0.914 229 T HN 0.393 nan 8.240 nan 0.000 0.539 230 N N 3.504 122.497 118.700 0.490 0.000 2.807 230 N HA 0.139 4.877 4.740 -0.003 0.000 0.259 230 N C 1.150 176.870 175.510 0.350 0.000 1.149 230 N CA -0.329 53.025 53.050 0.506 0.000 1.042 230 N CB -0.436 38.267 38.487 0.360 0.000 1.367 230 N HN 0.552 nan 8.380 nan 0.000 0.516 231 L N 0.748 122.183 121.223 0.353 0.000 2.127 231 L HA -0.272 4.066 4.340 -0.003 0.000 0.211 231 L C 2.487 179.465 176.870 0.180 0.000 1.089 231 L CA 1.005 56.046 54.840 0.335 0.000 0.757 231 L CB -0.839 41.362 42.059 0.237 0.000 0.899 231 L HN 0.624 nan 8.230 nan 0.000 0.434 232 c N -0.996 117.628 118.600 0.041 0.000 2.401 232 c HA -0.132 4.436 4.570 -0.003 0.000 0.286 232 c C 2.382 176.421 174.090 -0.086 0.000 1.332 232 c CA 0.210 56.517 56.329 -0.037 0.000 1.795 232 c CB -0.941 41.501 42.510 -0.113 0.000 1.922 232 c HN 0.380 nan 8.230 nan 0.000 0.520 233 K N 0.317 120.600 120.400 -0.195 0.000 2.418 233 K HA 0.151 4.469 4.320 -0.003 0.000 0.195 233 K C 0.422 176.645 176.600 -0.628 0.000 1.035 233 K CA 0.697 56.689 56.287 -0.491 0.000 1.003 233 K CB -0.209 31.825 32.500 -0.776 0.000 0.793 233 K HN 0.683 nan 8.250 nan 0.000 0.494 234 F N 0.550 120.544 119.950 0.074 0.000 2.735 234 F HA 0.074 4.599 4.527 -0.003 0.000 0.304 234 F C 1.807 177.728 175.800 0.203 0.000 1.119 234 F CA -0.282 57.814 58.000 0.161 0.000 1.280 234 F CB -0.202 38.898 39.000 0.165 0.000 0.994 234 F HN -0.099 nan 8.300 nan 0.000 0.520 235 T N -2.159 112.529 114.554 0.223 0.000 2.622 235 T HA -0.295 4.053 4.350 -0.003 0.000 0.266 235 T C 1.857 176.648 174.700 0.152 0.000 1.047 235 T CA 1.858 64.052 62.100 0.156 0.000 1.159 235 T CB -0.481 68.432 68.868 0.075 0.000 0.863 235 T HN 0.424 nan 8.240 nan 0.000 0.422 236 E N -0.090 120.193 120.200 0.138 0.000 2.086 236 E HA -0.229 4.119 4.350 -0.003 0.000 0.200 236 E C 1.938 178.640 176.600 0.170 0.000 1.012 236 E CA 1.659 58.131 56.400 0.121 0.000 0.812 236 E CB -0.439 29.327 29.700 0.110 0.000 0.743 236 E HN 0.739 nan 8.360 nan 0.000 0.453 237 W N 1.099 122.458 121.300 0.099 0.000 2.354 237 W HA -0.135 4.523 4.660 -0.003 0.000 0.315 237 W C 1.940 178.466 176.519 0.012 0.000 1.206 237 W CA 1.887 59.282 57.345 0.084 0.000 1.290 237 W CB -0.348 29.239 29.460 0.212 0.000 1.152 237 W HN 0.066 nan 8.180 nan 0.000 0.489 238 I N 0.520 121.223 120.570 0.222 0.000 2.248 238 I HA -0.314 3.855 4.170 -0.003 0.000 0.248 238 I C 2.240 178.165 176.117 -0.319 0.000 1.107 238 I CA 1.795 63.028 61.300 -0.112 0.000 1.373 238 I CB -0.668 37.385 38.000 0.087 0.000 1.055 238 I HN 0.050 nan 8.210 nan 0.000 0.418 239 E N 1.374 121.471 120.200 -0.171 0.000 2.008 239 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 239 E C 2.087 178.537 176.600 -0.250 0.000 0.986 239 E CA 1.275 57.568 56.400 -0.180 0.000 0.807 239 E CB -0.153 29.503 29.700 -0.072 0.000 0.766 239 E HN 0.184 nan 8.360 nan 0.000 0.450 240 K N -0.701 119.573 120.400 -0.210 0.000 2.228 240 K HA -0.172 4.146 4.320 -0.003 0.000 0.205 240 K C 1.686 178.089 176.600 -0.329 0.000 1.045 240 K CA 1.784 57.946 56.287 -0.209 0.000 0.931 240 K CB -0.117 32.298 32.500 -0.140 0.000 0.727 240 K HN 0.127 nan 8.250 nan 0.000 0.458 241 T N -0.398 113.821 114.554 -0.558 0.000 2.837 241 T HA -0.036 4.312 4.350 -0.003 0.000 0.248 241 T C 1.748 176.029 174.700 -0.699 0.000 1.033 241 T CA 0.972 62.663 62.100 -0.683 0.000 1.150 241 T CB -0.080 68.101 68.868 -1.145 0.000 0.865 241 T HN -0.041 nan 8.240 nan 0.000 0.425 242 V N 1.550 120.897 119.914 -0.945 0.000 2.287 242 V HA -0.197 3.922 4.120 -0.003 0.000 0.248 242 V C 2.455 178.285 176.094 -0.439 0.000 1.053 242 V CA 1.803 63.361 62.300 -1.237 0.000 1.027 242 V CB -0.521 30.643 31.823 -1.098 0.000 0.646 242 V HN 0.342 nan 8.190 nan 0.000 0.447 243 Q N 0.095 119.727 119.800 -0.280 0.000 1.638 243 Q HA 0.237 4.575 4.340 -0.003 0.000 0.436 243 Q C 1.264 177.240 176.000 -0.041 0.000 0.941 243 Q CA 1.270 57.017 55.803 -0.093 0.000 0.899 243 Q CB -0.843 27.849 28.738 -0.077 0.000 0.930 243 Q HN 0.582 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.785 122.820 -0.058 0.000 2.254 244 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 244 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 244 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486