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_K 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 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 I N 4.656 125.245 120.570 0.032 0.000 2.336 17 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 17 I C 0.727 176.859 176.117 0.026 0.000 0.991 17 I CA -0.270 61.048 61.300 0.030 0.000 1.227 17 I CB 0.641 38.661 38.000 0.035 0.000 1.366 17 I HN 0.704 nan 8.210 nan 0.000 0.466 18 N N 3.201 121.913 118.700 0.020 0.000 2.756 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 18 N C 0.334 175.852 175.510 0.014 0.000 1.062 18 N CA 0.679 53.739 53.050 0.017 0.000 0.696 18 N CB -0.590 37.909 38.487 0.020 0.000 0.946 18 N HN 0.935 nan 8.380 nan 0.000 0.548 19 G N -0.480 108.325 108.800 0.008 0.000 3.217 19 G HA2 0.755 4.715 3.960 -0.000 0.000 0.213 19 G HA3 0.755 4.715 3.960 -0.000 0.000 0.213 19 G C -0.810 174.087 174.900 -0.004 0.000 1.294 19 G CA -0.358 44.742 45.100 0.001 0.000 0.987 19 G HN 0.173 nan 8.290 nan 0.000 0.584 20 E N -0.884 119.308 120.200 -0.012 0.000 2.449 20 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 20 E C -1.688 174.899 176.600 -0.021 0.000 0.992 20 E CA -0.870 55.524 56.400 -0.010 0.000 0.807 20 E CB 1.956 31.655 29.700 -0.001 0.000 1.350 20 E HN 0.306 nan 8.360 nan 0.000 0.462 21 D N 1.156 121.550 120.400 -0.009 0.000 2.487 21 D HA 0.027 4.666 4.640 -0.000 0.000 0.243 21 D C -0.389 175.924 176.300 0.022 0.000 1.154 21 D CA 0.281 54.281 54.000 0.000 0.000 0.876 21 D CB 0.115 40.946 40.800 0.050 0.000 1.161 21 D HN 0.265 nan 8.370 nan 0.000 0.478 22 c N 1.671 120.282 118.600 0.018 0.000 2.595 22 c HA 0.250 4.819 4.570 -0.000 0.000 0.384 22 c C 1.266 175.388 174.090 0.052 0.000 1.289 22 c CA -0.783 55.553 56.329 0.012 0.000 2.372 22 c CB 0.804 43.293 42.510 -0.035 0.000 2.593 22 c HN 0.586 nan 8.230 nan 0.000 0.639 23 S N 2.743 118.429 115.700 -0.023 0.000 2.509 23 S HA 0.115 4.585 4.470 -0.000 0.000 0.287 23 S C -2.335 172.154 174.600 -0.184 0.000 1.248 23 S CA -0.757 57.397 58.200 -0.077 0.000 1.089 23 S CB -0.196 62.973 63.200 -0.052 0.000 0.900 23 S HN 0.525 nan 8.310 nan 0.000 0.496 24 P HA -0.085 nan 4.420 nan 0.000 0.255 24 P C -0.060 177.029 177.300 -0.351 0.000 1.151 24 P CA 0.947 63.584 63.100 -0.771 0.000 0.767 24 P CB -0.104 31.209 31.700 -0.645 0.000 0.736 25 H N 0.305 119.269 119.070 -0.176 0.000 2.992 25 H HA -0.140 4.416 4.556 -0.000 0.000 0.266 25 H C 0.997 176.207 175.328 -0.196 0.000 1.200 25 H CA 1.061 57.020 56.048 -0.149 0.000 1.135 25 H CB -2.085 27.601 29.762 -0.127 0.000 1.282 25 H HN 0.544 nan 8.280 nan 0.000 0.351 26 S N -0.146 115.469 115.700 -0.141 0.000 2.522 26 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 26 S C 0.971 175.372 174.600 -0.333 0.000 0.986 26 S CA 0.456 58.562 58.200 -0.157 0.000 0.929 26 S CB 0.359 63.505 63.200 -0.090 0.000 0.769 26 S HN 0.349 nan 8.310 nan 0.000 0.529 27 Q N 1.081 120.577 119.800 -0.507 0.000 2.943 27 Q HA 0.284 4.624 4.340 -0.000 0.000 0.327 27 Q C -2.380 172.915 176.000 -1.174 0.000 0.937 27 Q CA -1.693 53.447 55.803 -1.106 0.000 0.914 27 Q CB 1.045 29.460 28.738 -0.539 0.000 1.339 27 Q HN 0.334 nan 8.270 nan 0.000 0.417 28 P HA -0.125 nan 4.420 nan 0.000 0.231 28 P C 0.402 177.504 177.300 -0.330 0.000 1.158 28 P CA 0.934 63.741 63.100 -0.487 0.000 0.763 28 P CB -0.084 31.450 31.700 -0.277 0.000 0.805 29 W N -0.680 120.648 121.300 0.046 0.000 3.197 29 W HA 0.388 5.048 4.660 -0.000 0.000 0.274 29 W C 0.668 177.224 176.519 0.061 0.000 1.297 29 W CA -0.691 56.683 57.345 0.048 0.000 1.662 29 W CB -1.553 27.928 29.460 0.034 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.507 122.295 119.800 -0.019 0.000 2.289 30 Q HA 0.406 4.745 4.340 -0.000 0.000 0.273 30 Q C -0.417 175.688 176.000 0.174 0.000 1.029 30 Q CA 0.423 56.299 55.803 0.123 0.000 0.896 30 Q CB 0.792 29.521 28.738 -0.014 0.000 1.182 30 Q HN 0.252 nan 8.270 nan 0.000 0.385 31 A N 3.372 126.311 122.820 0.198 0.000 2.318 31 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 31 A C -0.975 176.693 177.584 0.140 0.000 1.159 31 A CA -0.238 51.883 52.037 0.140 0.000 0.799 31 A CB 1.249 20.297 19.000 0.081 0.000 1.194 31 A HN 0.837 nan 8.150 nan 0.000 0.479 32 A N 1.989 124.832 122.820 0.038 0.000 2.301 32 A HA 0.698 5.017 4.320 -0.000 0.000 0.312 32 A C -0.940 176.518 177.584 -0.211 0.000 1.182 32 A CA -0.363 51.595 52.037 -0.133 0.000 0.826 32 A CB 0.363 19.057 19.000 -0.510 0.000 1.134 32 A HN 0.735 nan 8.150 nan 0.000 0.501 33 L N 2.984 123.999 121.223 -0.348 0.000 2.294 33 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 33 L C -0.035 176.489 176.870 -0.577 0.000 1.015 33 L CA -0.211 54.342 54.840 -0.479 0.000 0.831 33 L CB 1.420 43.024 42.059 -0.759 0.000 1.217 33 L HN 0.585 nan 8.230 nan 0.000 0.420 34 V N 1.252 121.076 119.914 -0.151 0.000 2.715 34 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 34 V C 0.190 176.461 176.094 0.295 0.000 1.054 34 V CA -0.728 61.600 62.300 0.046 0.000 0.928 34 V CB 2.150 33.953 31.823 -0.034 0.000 1.007 34 V HN 0.616 nan 8.190 nan 0.000 0.437 35 M N 0.873 120.678 119.600 0.342 0.000 2.330 35 M HA 0.468 4.947 4.480 -0.000 0.000 0.218 35 M C 1.536 177.887 176.300 0.084 0.000 0.801 35 M CA -0.375 55.042 55.300 0.194 0.000 1.764 35 M CB 0.405 33.049 32.600 0.074 0.000 1.138 35 M HN 0.889 nan 8.290 nan 0.000 0.873 36 E N 1.392 121.611 120.200 0.031 0.000 2.132 36 E HA -0.245 4.104 4.350 -0.000 0.000 0.218 36 E C 0.500 177.110 176.600 0.017 0.000 1.058 36 E CA 2.320 58.728 56.400 0.012 0.000 0.882 36 E CB -0.230 29.470 29.700 0.000 0.000 0.774 36 E HN 0.582 nan 8.360 nan 0.000 0.467 37 N N -1.479 117.235 118.700 0.024 0.000 2.127 37 N HA 0.146 4.886 4.740 -0.000 0.000 0.229 37 N C -0.906 174.608 175.510 0.007 0.000 1.374 37 N CA -0.054 53.001 53.050 0.008 0.000 0.763 37 N CB 1.282 39.769 38.487 -0.000 0.000 1.269 37 N HN 0.050 nan 8.380 nan 0.000 0.516 41 F N 1.647 121.608 119.950 0.019 0.000 2.729 41 F HA 0.601 5.128 4.527 -0.000 0.000 0.304 41 F C 0.231 176.074 175.800 0.070 0.000 1.008 41 F CA -0.348 57.683 58.000 0.052 0.000 1.188 41 F CB 0.316 39.348 39.000 0.053 0.000 0.980 41 F HN 0.336 nan 8.300 nan 0.000 0.627 42 c N 0.408 118.580 118.600 -0.712 0.000 3.171 42 c HA 0.776 5.346 4.570 -0.000 0.000 0.308 42 c C -0.234 173.672 174.090 -0.307 0.000 1.334 42 c CA -0.409 55.706 56.329 -0.357 0.000 1.473 42 c CB 1.687 44.049 42.510 -0.247 0.000 1.866 42 c HN 0.467 nan 8.230 nan 0.000 0.465 43 S N -0.338 115.310 115.700 -0.088 0.000 2.726 43 S HA 0.963 5.432 4.470 -0.000 0.000 0.308 43 S C -0.074 174.522 174.600 -0.007 0.000 1.115 43 S CA -0.339 57.874 58.200 0.022 0.000 0.965 43 S CB 1.904 65.192 63.200 0.147 0.000 1.145 43 S HN 1.185 nan 8.310 nan 0.000 0.532 44 G N -0.425 108.403 108.800 0.046 0.000 2.687 44 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 44 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 44 G C -2.018 172.952 174.900 0.115 0.000 1.420 44 G CA -0.467 44.657 45.100 0.041 0.000 0.796 44 G HN 0.620 nan 8.290 nan 0.000 0.485 45 V N 0.576 120.564 119.914 0.124 0.000 2.531 45 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 45 V C -0.515 175.686 176.094 0.177 0.000 1.034 45 V CA -0.729 61.682 62.300 0.186 0.000 0.865 45 V CB 1.644 33.554 31.823 0.144 0.000 0.995 45 V HN 0.688 nan 8.190 nan 0.000 0.424 46 L N 6.748 128.105 121.223 0.224 0.000 2.515 46 L HA 0.207 4.547 4.340 -0.000 0.000 0.281 46 L C 0.934 177.928 176.870 0.206 0.000 1.131 46 L CA 0.655 55.620 54.840 0.208 0.000 0.905 46 L CB 0.992 43.171 42.059 0.200 0.000 1.246 46 L HN 0.650 nan 8.230 nan 0.000 0.463 47 V N 1.759 121.794 119.914 0.201 0.000 3.621 47 V HA 0.379 4.498 4.120 -0.000 0.000 0.285 47 V C 0.332 176.570 176.094 0.240 0.000 1.346 47 V CA -0.026 62.373 62.300 0.166 0.000 1.104 47 V CB -0.975 30.915 31.823 0.113 0.000 0.913 47 V HN 0.863 nan 8.190 nan 0.000 0.432 48 H N -0.760 118.401 119.070 0.150 0.000 3.005 48 H HA 0.283 4.839 4.556 -0.000 0.000 0.311 48 H C -3.063 172.370 175.328 0.176 0.000 1.366 48 H CA -0.547 55.603 56.048 0.170 0.000 1.210 48 H CB 1.924 31.825 29.762 0.231 0.000 1.894 48 H HN -0.185 nan 8.280 nan 0.000 0.520 49 P HA -0.104 nan 4.420 nan 0.000 0.217 49 P C 0.646 178.086 177.300 0.234 0.000 1.148 49 P CA 1.537 64.676 63.100 0.065 0.000 0.828 49 P CB 0.303 31.931 31.700 -0.120 0.000 0.783 50 Q N -2.548 117.574 119.800 0.537 0.000 2.157 50 Q HA 0.140 4.480 4.340 -0.000 0.000 0.229 50 Q C -1.151 174.699 176.000 -0.248 0.000 0.827 50 Q CA -0.218 55.615 55.803 0.050 0.000 1.055 50 Q CB 0.280 28.953 28.738 -0.109 0.000 1.157 50 Q HN 0.183 nan 8.270 nan 0.000 0.482 51 W N -0.277 121.086 121.300 0.106 0.000 3.097 51 W HA 0.479 5.139 4.660 -0.000 0.000 0.335 51 W C -1.071 175.469 176.519 0.035 0.000 1.114 51 W CA -0.744 56.604 57.345 0.005 0.000 1.231 51 W CB 1.586 30.990 29.460 -0.093 0.000 1.388 51 W HN -0.312 nan 8.180 nan 0.000 0.485 52 V N 4.967 125.048 119.914 0.279 0.000 2.409 52 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 52 V C -0.565 175.604 176.094 0.125 0.000 1.020 52 V CA -0.909 61.480 62.300 0.149 0.000 0.848 52 V CB 1.283 33.130 31.823 0.041 0.000 0.990 52 V HN 0.367 nan 8.190 nan 0.000 0.430 53 L N 5.051 126.341 121.223 0.112 0.000 2.350 53 L HA 0.798 5.137 4.340 -0.000 0.000 0.275 53 L C 0.131 177.031 176.870 0.050 0.000 1.099 53 L CA 1.148 56.042 54.840 0.090 0.000 0.808 53 L CB 1.517 43.633 42.059 0.096 0.000 1.149 53 L HN 0.792 nan 8.230 nan 0.000 0.442 54 S N 2.546 118.262 115.700 0.028 0.000 2.703 54 S HA 0.841 5.310 4.470 -0.000 0.000 0.273 54 S C -1.393 173.182 174.600 -0.042 0.000 1.178 54 S CA -0.218 57.971 58.200 -0.018 0.000 0.838 54 S CB 0.842 63.996 63.200 -0.077 0.000 1.178 54 S HN 1.011 nan 8.310 nan 0.000 0.494 55 A N 1.144 123.903 122.820 -0.102 0.000 2.362 55 A HA 0.682 5.002 4.320 -0.000 0.000 0.276 55 A C 1.359 178.827 177.584 -0.194 0.000 1.153 55 A CA 0.279 52.219 52.037 -0.161 0.000 0.813 55 A CB 0.072 18.886 19.000 -0.309 0.000 1.081 55 A HN 1.511 nan 8.150 nan 0.000 0.507 56 A N 1.893 124.562 122.820 -0.251 0.000 1.997 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 56 A C 1.645 179.028 177.584 -0.335 0.000 1.172 56 A CA 1.846 53.622 52.037 -0.435 0.000 0.645 56 A CB -0.980 17.351 19.000 -1.116 0.000 0.813 56 A HN 1.103 nan 8.150 nan 0.000 0.454 57 H N -2.625 116.309 119.070 -0.226 0.000 2.612 57 H HA 0.165 4.721 4.556 -0.000 0.000 0.285 57 H C 0.721 176.137 175.328 0.146 0.000 1.066 57 H CA 0.710 56.777 56.048 0.032 0.000 1.180 57 H CB -0.608 29.246 29.762 0.152 0.000 1.312 57 H HN 0.384 nan 8.280 nan 0.000 0.606 58 c N 0.268 118.893 118.600 0.043 0.000 3.183 58 c HA 0.165 4.735 4.570 -0.000 0.000 0.285 58 c C 0.893 175.221 174.090 0.397 0.000 1.313 58 c CA -0.739 55.711 56.329 0.202 0.000 1.711 58 c CB -1.429 41.137 42.510 0.093 0.000 2.135 58 c HN 0.618 nan 8.230 nan 0.000 0.651 59 F N 3.164 123.241 119.950 0.213 0.000 2.623 59 F HA 0.099 4.626 4.527 -0.001 0.000 0.381 59 F C 0.508 176.426 175.800 0.197 0.000 1.081 59 F CA 1.450 59.625 58.000 0.292 0.000 1.293 59 F CB 0.527 39.618 39.000 0.151 0.000 1.006 59 F HN 0.275 nan 8.300 nan 0.000 0.578 60 Q N 4.058 123.373 119.800 -0.808 0.000 2.693 60 Q HA 0.214 4.554 4.340 -0.000 0.000 0.306 60 Q C -0.105 175.131 176.000 -1.274 0.000 0.969 60 Q CA -0.832 54.480 55.803 -0.819 0.000 0.757 60 Q CB 1.330 29.653 28.738 -0.692 0.000 1.494 60 Q HN 0.631 nan 8.270 nan 0.000 0.459 61 N N 0.118 118.423 118.700 -0.660 0.000 2.395 61 N HA 0.004 4.743 4.740 -0.000 0.000 0.175 61 N C 0.108 175.317 175.510 -0.502 0.000 1.029 61 N CA 0.651 53.439 53.050 -0.436 0.000 0.897 61 N CB 0.584 38.974 38.487 -0.161 0.000 0.991 61 N HN 0.560 nan 8.380 nan 0.000 0.441 62 S N -0.619 114.718 115.700 -0.605 0.000 2.533 62 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 62 S C -1.415 172.885 174.600 -0.499 0.000 1.143 62 S CA -0.882 57.042 58.200 -0.460 0.000 0.891 62 S CB 1.124 64.202 63.200 -0.204 0.000 1.105 62 S HN 0.069 nan 8.310 nan 0.000 0.468 63 Y N 0.214 120.490 120.300 -0.040 0.000 2.549 63 Y HA 0.687 5.236 4.550 -0.000 0.000 0.339 63 Y C 0.385 176.287 175.900 0.004 0.000 1.053 63 Y CA -1.055 57.055 58.100 0.016 0.000 1.105 63 Y CB 2.285 40.755 38.460 0.015 0.000 1.258 63 Y HN 0.680 nan 8.280 nan 0.000 0.478 64 T N 3.077 117.748 114.554 0.195 0.000 3.155 64 T HA 0.458 4.807 4.350 -0.000 0.000 0.384 64 T C -0.311 174.416 174.700 0.046 0.000 1.351 64 T CA -0.421 61.731 62.100 0.087 0.000 1.198 64 T CB -0.599 68.303 68.868 0.056 0.000 1.106 64 T HN 0.347 nan 8.240 nan 0.000 0.564 65 I N 2.121 122.710 120.570 0.032 0.000 2.441 65 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 65 I C 1.065 177.165 176.117 -0.028 0.000 1.049 65 I CA -0.226 61.064 61.300 -0.017 0.000 1.381 65 I CB 0.867 38.857 38.000 -0.018 0.000 1.409 65 I HN 0.566 nan 8.210 nan 0.000 0.523 66 G N 7.166 115.932 108.800 -0.057 0.000 2.437 66 G HA2 0.650 4.610 3.960 -0.000 0.000 0.315 66 G HA3 0.650 4.610 3.960 -0.000 0.000 0.315 66 G C -0.601 174.297 174.900 -0.004 0.000 1.210 66 G CA -0.420 44.649 45.100 -0.051 0.000 0.943 66 G HN 0.409 nan 8.290 nan 0.000 0.471 70 L N -0.600 120.737 121.223 0.190 0.000 2.469 70 L HA 0.716 5.056 4.340 -0.000 0.000 0.253 70 L C 1.183 178.207 176.870 0.256 0.000 1.143 70 L CA -0.671 54.295 54.840 0.210 0.000 0.804 70 L CB 1.390 43.529 42.059 0.134 0.000 1.214 70 L HN 0.252 nan 8.230 nan 0.000 0.476 71 H N -1.511 117.640 119.070 0.135 0.000 2.612 71 H HA 0.154 4.709 4.556 -0.000 0.000 0.193 71 H C 0.076 175.562 175.328 0.264 0.000 0.875 71 H CA 0.432 56.519 56.048 0.065 0.000 0.923 71 H CB 0.531 30.148 29.762 -0.242 0.000 1.170 71 H HN 0.576 nan 8.280 nan 0.000 0.459 72 S N 0.966 116.767 115.700 0.169 0.000 2.621 72 S HA 0.387 4.857 4.470 -0.000 0.000 0.302 72 S C -0.190 174.405 174.600 -0.008 0.000 1.093 72 S CA -0.941 57.314 58.200 0.093 0.000 1.017 72 S CB 1.511 64.757 63.200 0.076 0.000 1.077 72 S HN 0.282 nan 8.310 nan 0.000 0.517 73 L N 2.291 123.426 121.223 -0.147 0.000 2.505 73 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 73 L C 1.075 177.855 176.870 -0.151 0.000 1.264 73 L CA 0.091 54.756 54.840 -0.292 0.000 1.148 73 L CB -0.937 40.917 42.059 -0.341 0.000 1.377 73 L HN 1.031 nan 8.230 nan 0.000 0.442 74 A N 1.542 124.339 122.820 -0.037 0.000 1.704 74 A HA 0.019 4.338 4.320 -0.000 0.000 0.205 74 A C 0.996 178.582 177.584 0.003 0.000 1.837 74 A CA -0.108 51.918 52.037 -0.018 0.000 1.364 74 A CB 0.283 19.264 19.000 -0.033 0.000 1.377 74 A HN 0.594 nan 8.150 nan 0.000 0.390 75 D N 0.520 120.920 120.400 -0.000 0.000 3.008 75 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 75 D C 0.263 176.572 176.300 0.015 0.000 1.222 75 D CA 0.232 54.236 54.000 0.006 0.000 0.883 75 D CB 0.199 40.999 40.800 0.000 0.000 1.110 75 D HN 0.569 nan 8.370 nan 0.000 0.455 76 Q N -0.438 119.379 119.800 0.027 0.000 1.921 76 Q HA 0.068 4.408 4.340 -0.000 0.000 0.192 76 Q C -0.578 175.460 176.000 0.063 0.000 0.755 76 Q CA -0.170 55.656 55.803 0.039 0.000 0.904 76 Q CB 1.282 30.044 28.738 0.040 0.000 1.222 76 Q HN 0.143 nan 8.270 nan 0.000 0.417 77 E N 1.041 121.282 120.200 0.069 0.000 2.216 77 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 77 E C -2.234 174.408 176.600 0.069 0.000 0.880 77 E CA -1.733 54.733 56.400 0.110 0.000 0.765 77 E CB 2.133 31.928 29.700 0.158 0.000 1.174 77 E HN -0.076 nan 8.360 nan 0.000 0.417 78 P HA -0.171 nan 4.420 nan 0.000 0.203 78 P C 1.220 178.513 177.300 -0.013 0.000 0.967 78 P CA 1.391 64.489 63.100 -0.004 0.000 0.946 78 P CB 0.113 31.789 31.700 -0.040 0.000 0.690 79 G N -0.650 108.119 108.800 -0.051 0.000 2.687 79 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.209 79 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.209 79 G C 0.373 175.271 174.900 -0.003 0.000 1.146 79 G CA 0.480 45.554 45.100 -0.043 0.000 0.787 79 G HN 0.515 nan 8.290 nan 0.000 0.532 80 S N -0.900 114.817 115.700 0.028 0.000 2.568 80 S HA 0.354 4.824 4.470 -0.000 0.000 0.282 80 S C -0.193 174.419 174.600 0.019 0.000 1.338 80 S CA -0.193 58.033 58.200 0.044 0.000 1.045 80 S CB 1.365 64.600 63.200 0.059 0.000 0.873 80 S HN 0.362 nan 8.310 nan 0.000 0.516 81 Q N 1.757 121.567 119.800 0.017 0.000 2.295 81 Q HA 0.303 4.642 4.340 -0.000 0.000 0.259 81 Q C -1.067 174.933 176.000 0.001 0.000 0.966 81 Q CA -0.472 55.335 55.803 0.006 0.000 0.763 81 Q CB 1.751 30.493 28.738 0.006 0.000 1.283 81 Q HN 0.679 nan 8.270 nan 0.000 0.445 82 M N 3.748 123.345 119.600 -0.006 0.000 3.213 82 M HA 0.133 4.613 4.480 -0.000 0.000 0.275 82 M C 0.152 176.448 176.300 -0.007 0.000 1.424 82 M CA -0.106 55.187 55.300 -0.012 0.000 1.561 82 M CB -0.869 31.721 32.600 -0.017 0.000 1.109 82 M HN 0.438 nan 8.290 nan 0.000 0.552 83 V N 0.571 120.483 119.914 -0.004 0.000 3.489 83 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 83 V C 0.186 176.282 176.094 0.004 0.000 1.071 83 V CA -0.430 61.868 62.300 -0.003 0.000 1.074 83 V CB 0.934 32.754 31.823 -0.006 0.000 1.188 83 V HN 0.703 nan 8.190 nan 0.000 0.458 84 E N -0.186 120.016 120.200 0.003 0.000 2.343 84 E HA 0.816 5.166 4.350 -0.000 0.000 0.270 84 E C -0.808 175.801 176.600 0.016 0.000 0.895 84 E CA -0.646 55.764 56.400 0.017 0.000 0.767 84 E CB 2.231 31.934 29.700 0.005 0.000 1.248 84 E HN 1.225 nan 8.360 nan 0.000 0.440 85 A N 0.348 123.201 122.820 0.055 0.000 2.610 85 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 85 A C -0.367 177.272 177.584 0.091 0.000 1.086 85 A CA -0.204 51.868 52.037 0.059 0.000 0.677 85 A CB 1.344 20.383 19.000 0.065 0.000 1.278 85 A HN 0.626 nan 8.150 nan 0.000 0.414 86 S N -0.183 115.546 115.700 0.048 0.000 2.617 86 S HA 0.245 4.714 4.470 -0.000 0.000 0.278 86 S C 0.099 174.717 174.600 0.030 0.000 1.082 86 S CA 0.083 58.279 58.200 -0.008 0.000 1.228 86 S CB -0.322 62.849 63.200 -0.048 0.000 1.130 86 S HN 1.012 nan 8.310 nan 0.000 0.621 87 L N 4.069 125.320 121.223 0.047 0.000 2.283 87 L HA 0.563 4.903 4.340 -0.000 0.000 0.287 87 L C -0.982 175.988 176.870 0.167 0.000 1.073 87 L CA -0.023 54.863 54.840 0.078 0.000 0.822 87 L CB 0.866 42.936 42.059 0.019 0.000 1.186 87 L HN 0.412 nan 8.230 nan 0.000 0.436 88 S N 3.882 119.730 115.700 0.246 0.000 2.532 88 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 88 S C -0.597 174.224 174.600 0.367 0.000 1.083 88 S CA -0.800 57.597 58.200 0.329 0.000 1.025 88 S CB 2.241 65.663 63.200 0.371 0.000 1.056 88 S HN 0.329 nan 8.310 nan 0.000 0.494 89 V N 2.864 122.997 119.914 0.366 0.000 2.380 89 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 89 V C 0.148 176.496 176.094 0.423 0.000 1.015 89 V CA -0.708 61.807 62.300 0.359 0.000 0.834 89 V CB 0.972 32.963 31.823 0.279 0.000 1.009 89 V HN 0.807 nan 8.190 nan 0.000 0.428 90 R N 1.999 122.703 120.500 0.341 0.000 2.615 90 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 90 R C 0.178 176.578 176.300 0.167 0.000 1.081 90 R CA -0.725 55.500 56.100 0.209 0.000 1.154 90 R CB 0.698 31.053 30.300 0.092 0.000 1.063 90 R HN 0.717 nan 8.270 nan 0.000 0.519 91 H N 3.266 122.203 119.070 -0.222 0.000 2.848 91 H HA 0.023 4.578 4.556 -0.001 0.000 0.341 91 H C -1.650 173.577 175.328 -0.169 0.000 1.060 91 H CA -1.636 54.087 56.048 -0.542 0.000 1.444 91 H CB 1.280 30.471 29.762 -0.952 0.000 1.446 91 H HN 0.313 nan 8.280 nan 0.000 0.583 92 P HA -0.224 nan 4.420 nan 0.000 0.219 92 P C 0.614 177.973 177.300 0.099 0.000 1.161 92 P CA 1.618 64.661 63.100 -0.094 0.000 0.909 92 P CB 0.332 31.911 31.700 -0.201 0.000 0.793 93 E N -2.275 118.121 120.200 0.327 0.000 2.445 93 E HA -0.007 4.342 4.350 -0.000 0.000 0.189 93 E C 0.312 176.974 176.600 0.104 0.000 1.069 93 E CA -0.417 56.098 56.400 0.192 0.000 0.871 93 E CB -0.870 28.939 29.700 0.182 0.000 0.991 93 E HN 0.373 nan 8.360 nan 0.000 0.481 94 Y N 2.697 123.009 120.300 0.019 0.000 2.805 94 Y HA -0.152 4.398 4.550 -0.000 0.000 0.337 94 Y C 1.257 177.114 175.900 -0.071 0.000 1.252 94 Y CA 0.177 58.238 58.100 -0.064 0.000 1.515 94 Y CB 0.198 38.633 38.460 -0.042 0.000 1.305 94 Y HN 0.144 nan 8.280 nan 0.000 0.600 95 N N 2.596 120.771 118.700 -0.876 0.000 2.732 95 N HA -0.261 4.478 4.740 -0.000 0.000 0.250 95 N C -1.169 174.099 175.510 -0.403 0.000 1.097 95 N CA 1.058 53.645 53.050 -0.772 0.000 0.812 95 N CB -0.399 37.408 38.487 -1.133 0.000 1.148 95 N HN 0.641 nan 8.380 nan 0.000 0.572 96 R N 0.299 120.622 120.500 -0.295 0.000 2.472 96 R HA 0.399 4.739 4.340 -0.000 0.000 0.294 96 R C -2.504 173.636 176.300 -0.266 0.000 1.243 96 R CA -1.189 54.777 56.100 -0.222 0.000 1.023 96 R CB 1.729 31.940 30.300 -0.148 0.000 1.157 96 R HN 0.099 nan 8.270 nan 0.000 0.530 97 P HA 0.053 nan 4.420 nan 0.000 0.273 97 P C -0.114 177.033 177.300 -0.255 0.000 1.250 97 P CA -0.876 62.073 63.100 -0.252 0.000 0.793 97 P CB 0.527 32.089 31.700 -0.231 0.000 1.011 98 L N 2.529 123.626 121.223 -0.209 0.000 2.706 98 L HA -0.123 4.216 4.340 -0.000 0.000 0.282 98 L C 0.707 177.425 176.870 -0.253 0.000 1.219 98 L CA 1.014 55.718 54.840 -0.228 0.000 0.935 98 L CB -1.334 40.616 42.059 -0.182 0.000 1.204 98 L HN 0.408 nan 8.230 nan 0.000 0.491 99 L N 2.109 123.157 121.223 -0.292 0.000 4.982 99 L HA -0.284 4.056 4.340 -0.000 0.000 0.402 99 L C 0.978 177.804 176.870 -0.074 0.000 0.863 99 L CA 0.717 55.408 54.840 -0.249 0.000 1.876 99 L CB -1.981 39.789 42.059 -0.483 0.000 1.554 99 L HN 0.873 nan 8.230 nan 0.000 0.603 100 A N 0.235 122.977 122.820 -0.130 0.000 2.327 100 A HA 0.504 4.824 4.320 -0.000 0.000 0.255 100 A C 1.006 178.607 177.584 0.029 0.000 1.099 100 A CA 0.816 52.819 52.037 -0.056 0.000 0.801 100 A CB -0.062 18.735 19.000 -0.339 0.000 1.062 100 A HN 0.550 nan 8.150 nan 0.000 0.496 101 N N -0.390 118.354 118.700 0.074 0.000 2.714 101 N HA -0.166 4.574 4.740 -0.000 0.000 0.252 101 N C -0.637 174.823 175.510 -0.084 0.000 1.014 101 N CA 1.023 54.004 53.050 -0.115 0.000 0.735 101 N CB -0.819 37.505 38.487 -0.272 0.000 0.924 101 N HN 0.679 nan 8.380 nan 0.000 0.540 102 D N 1.121 121.549 120.400 0.046 0.000 2.934 102 D HA 0.140 4.780 4.640 -0.000 0.000 0.237 102 D C -0.128 176.095 176.300 -0.129 0.000 1.158 102 D CA -0.087 53.956 54.000 0.072 0.000 0.971 102 D CB -0.271 40.678 40.800 0.247 0.000 1.123 102 D HN 0.571 nan 8.370 nan 0.000 0.467 103 L N -1.856 119.186 121.223 -0.302 0.000 2.354 103 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 103 L C -0.796 175.980 176.870 -0.156 0.000 1.008 103 L CA -1.125 53.574 54.840 -0.236 0.000 0.819 103 L CB 2.334 44.201 42.059 -0.319 0.000 1.339 103 L HN -0.056 nan 8.230 nan 0.000 0.420 104 M N 3.205 122.810 119.600 0.009 0.000 2.322 104 M HA 0.503 4.983 4.480 -0.000 0.000 0.285 104 M C -2.327 174.095 176.300 0.203 0.000 1.119 104 M CA -0.467 54.927 55.300 0.157 0.000 0.953 104 M CB 2.404 35.066 32.600 0.102 0.000 1.701 104 M HN 0.746 nan 8.290 nan 0.000 0.479 105 L N 5.516 126.913 121.223 0.290 0.000 2.275 105 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 105 L C -0.744 176.310 176.870 0.307 0.000 1.046 105 L CA -0.489 54.478 54.840 0.211 0.000 0.805 105 L CB 1.486 43.519 42.059 -0.044 0.000 1.193 105 L HN 0.674 nan 8.230 nan 0.000 0.426 106 I N 3.999 124.718 120.570 0.248 0.000 2.339 106 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 106 I C 0.020 176.216 176.117 0.131 0.000 0.994 106 I CA -0.590 60.779 61.300 0.115 0.000 1.191 106 I CB 1.611 39.483 38.000 -0.213 0.000 1.343 106 I HN 0.524 nan 8.210 nan 0.000 0.458 107 K N 7.422 127.749 120.400 -0.122 0.000 2.248 107 K HA 0.468 4.788 4.320 -0.000 0.000 0.281 107 K C -0.760 175.593 176.600 -0.411 0.000 1.054 107 K CA -0.541 55.260 56.287 -0.809 0.000 0.903 107 K CB 0.729 32.498 32.500 -1.219 0.000 1.077 107 K HN 0.516 nan 8.250 nan 0.000 0.474 108 L N 4.077 125.075 121.223 -0.375 0.000 2.439 108 L HA 0.021 4.361 4.340 -0.000 0.000 0.269 108 L C 1.221 177.978 176.870 -0.188 0.000 1.179 108 L CA -0.505 54.221 54.840 -0.190 0.000 0.828 108 L CB 0.562 42.545 42.059 -0.127 0.000 1.106 108 L HN 0.756 nan 8.230 nan 0.000 0.467 109 D N 0.932 121.268 120.400 -0.106 0.000 2.088 109 D HA -0.156 4.483 4.640 -0.000 0.000 0.191 109 D C 0.693 176.940 176.300 -0.088 0.000 0.992 109 D CA 1.475 55.421 54.000 -0.089 0.000 0.831 109 D CB 0.203 40.972 40.800 -0.052 0.000 0.973 109 D HN 0.611 nan 8.370 nan 0.000 0.447 110 E N 0.713 120.873 120.200 -0.065 0.000 2.145 110 E HA 0.246 4.595 4.350 -0.000 0.000 0.270 110 E C -0.690 175.882 176.600 -0.047 0.000 0.906 110 E CA -0.377 55.992 56.400 -0.050 0.000 0.761 110 E CB 1.369 31.050 29.700 -0.032 0.000 1.116 110 E HN -0.091 nan 8.360 nan 0.000 0.408 111 S N 3.391 119.066 115.700 -0.041 0.000 2.558 111 S HA 0.038 4.507 4.470 -0.000 0.000 0.293 111 S C 0.329 174.928 174.600 -0.002 0.000 1.292 111 S CA -0.296 57.896 58.200 -0.013 0.000 1.063 111 S CB 0.120 63.327 63.200 0.012 0.000 0.831 111 S HN 0.447 nan 8.310 nan 0.000 0.499 112 V N 3.096 123.017 119.914 0.011 0.000 2.997 112 V HA 0.707 4.826 4.120 -0.000 0.000 0.311 112 V C 0.212 176.310 176.094 0.005 0.000 1.066 112 V CA -0.856 61.449 62.300 0.009 0.000 1.039 112 V CB 1.447 33.281 31.823 0.018 0.000 1.081 112 V HN 0.810 nan 8.190 nan 0.000 0.467 113 S N 1.530 117.231 115.700 0.001 0.000 2.422 113 S HA 0.318 4.788 4.470 -0.000 0.000 0.308 113 S C -0.131 174.468 174.600 -0.003 0.000 1.097 113 S CA -0.465 57.732 58.200 -0.004 0.000 1.099 113 S CB 0.288 63.484 63.200 -0.007 0.000 0.976 113 S HN 0.858 nan 8.310 nan 0.000 0.471 114 E N 2.810 123.008 120.200 -0.003 0.000 2.734 114 E HA -0.013 4.336 4.350 -0.000 0.000 0.235 114 E C 0.742 177.338 176.600 -0.006 0.000 1.107 114 E CA -0.039 56.362 56.400 0.002 0.000 0.951 114 E CB 0.106 29.807 29.700 0.002 0.000 0.955 114 E HN 0.613 nan 8.360 nan 0.000 0.515 115 S N 2.259 117.953 115.700 -0.010 0.000 2.566 115 S HA 0.095 4.565 4.470 -0.000 0.000 0.277 115 S C 0.990 175.570 174.600 -0.033 0.000 1.150 115 S CA -0.565 57.621 58.200 -0.023 0.000 1.032 115 S CB 1.173 64.355 63.200 -0.030 0.000 1.157 115 S HN 0.461 nan 8.310 nan 0.000 0.507 116 D N 0.437 120.805 120.400 -0.053 0.000 2.123 116 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 116 D C 1.674 177.922 176.300 -0.088 0.000 0.976 116 D CA 1.947 55.905 54.000 -0.070 0.000 0.831 116 D CB -0.273 40.473 40.800 -0.090 0.000 0.974 116 D HN 0.772 nan 8.370 nan 0.000 0.469 117 T N -1.976 112.515 114.554 -0.105 0.000 3.105 117 T HA 0.325 4.674 4.350 -0.000 0.000 0.253 117 T C 0.880 175.569 174.700 -0.017 0.000 1.047 117 T CA -0.276 61.772 62.100 -0.088 0.000 0.944 117 T CB 0.271 69.008 68.868 -0.218 0.000 1.016 117 T HN -0.006 nan 8.240 nan 0.000 0.544 118 I N 1.555 122.112 120.570 -0.022 0.000 2.542 118 I HA 0.480 4.650 4.170 -0.000 0.000 0.278 118 I C -0.468 175.658 176.117 0.015 0.000 1.069 118 I CA -0.756 60.545 61.300 0.002 0.000 1.100 118 I CB 1.557 39.567 38.000 0.017 0.000 1.204 118 I HN 0.065 nan 8.210 nan 0.000 0.470 119 R N 3.505 124.023 120.500 0.030 0.000 2.807 119 R HA 0.651 4.990 4.340 -0.000 0.000 0.276 119 R C -0.304 176.103 176.300 0.179 0.000 0.979 119 R CA -0.406 55.743 56.100 0.082 0.000 0.928 119 R CB 2.265 32.613 30.300 0.080 0.000 1.191 119 R HN 0.629 nan 8.270 nan 0.000 0.471 120 S N 2.985 118.784 115.700 0.164 0.000 2.652 120 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 120 S C 0.033 174.761 174.600 0.213 0.000 1.243 120 S CA -0.770 57.551 58.200 0.201 0.000 0.999 120 S CB 1.024 64.299 63.200 0.125 0.000 0.973 120 S HN 0.585 nan 8.310 nan 0.000 0.544 121 I N 1.024 121.680 120.570 0.143 0.000 2.892 121 I HA 0.575 4.744 4.170 -0.000 0.000 0.306 121 I C -0.518 175.537 176.117 -0.104 0.000 1.078 121 I CA -0.654 60.599 61.300 -0.078 0.000 1.032 121 I CB 2.262 39.966 38.000 -0.494 0.000 1.229 121 I HN 0.964 nan 8.210 nan 0.000 0.435 122 S N 5.843 121.442 115.700 -0.169 0.000 2.608 122 S HA 0.619 5.089 4.470 -0.000 0.000 0.291 122 S C -0.424 174.169 174.600 -0.013 0.000 1.146 122 S CA -0.790 57.367 58.200 -0.071 0.000 1.043 122 S CB 1.488 64.651 63.200 -0.061 0.000 1.037 122 S HN 0.468 nan 8.310 nan 0.000 0.520 123 I N 1.923 122.533 120.570 0.067 0.000 2.395 123 I HA 0.373 4.542 4.170 -0.000 0.000 0.289 123 I C 0.856 177.068 176.117 0.159 0.000 1.023 123 I CA -0.571 60.786 61.300 0.094 0.000 1.350 123 I CB 0.886 38.935 38.000 0.081 0.000 1.409 123 I HN 0.871 nan 8.210 nan 0.000 0.507 124 A N 5.355 128.252 122.820 0.129 0.000 2.540 124 A HA 0.294 4.613 4.320 -0.000 0.000 0.239 124 A C 0.562 178.101 177.584 -0.074 0.000 1.061 124 A CA 0.018 52.038 52.037 -0.029 0.000 0.758 124 A CB 0.014 18.939 19.000 -0.126 0.000 0.991 124 A HN 0.823 nan 8.150 nan 0.000 0.502 128 c N 2.516 121.008 118.600 -0.180 0.000 2.657 128 c HA 0.357 4.927 4.570 -0.000 0.000 0.404 128 c C -1.889 172.043 174.090 -0.262 0.000 1.291 128 c CA -0.742 55.454 56.329 -0.221 0.000 2.218 128 c CB -0.674 41.727 42.510 -0.181 0.000 2.687 128 c HN 0.561 nan 8.230 nan 0.000 0.634 129 P HA 0.097 nan 4.420 nan 0.000 0.264 129 P C 0.160 177.332 177.300 -0.213 0.000 1.173 129 P CA 0.647 63.504 63.100 -0.404 0.000 0.761 129 P CB 0.302 31.551 31.700 -0.752 0.000 0.794 133 G N 1.367 110.169 108.800 0.004 0.000 2.317 133 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 133 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 133 G C 0.474 175.373 174.900 -0.003 0.000 1.042 133 G CA 0.384 45.484 45.100 0.001 0.000 0.623 133 G HN 1.326 nan 8.290 nan 0.000 0.509 134 N N 1.384 120.076 118.700 -0.013 0.000 2.412 134 N HA 0.295 5.035 4.740 -0.000 0.000 0.254 134 N C 0.044 175.548 175.510 -0.011 0.000 1.232 134 N CA 1.188 54.226 53.050 -0.019 0.000 0.880 134 N CB 0.947 39.410 38.487 -0.040 0.000 1.076 134 N HN 0.421 nan 8.380 nan 0.000 0.458 135 S N 2.865 118.560 115.700 -0.009 0.000 2.457 135 S HA 0.513 4.983 4.470 -0.000 0.000 0.289 135 S C -0.149 174.445 174.600 -0.009 0.000 1.163 135 S CA -0.619 57.578 58.200 -0.004 0.000 1.078 135 S CB 0.059 63.260 63.200 0.001 0.000 0.987 135 S HN 0.552 nan 8.310 nan 0.000 0.482 136 c N 3.813 122.403 118.600 -0.016 0.000 3.119 136 c HA 0.828 5.398 4.570 -0.000 0.000 0.359 136 c C -0.376 173.703 174.090 -0.018 0.000 1.486 136 c CA -0.966 55.349 56.329 -0.023 0.000 1.556 136 c CB 0.780 43.262 42.510 -0.047 0.000 2.063 136 c HN 0.921 nan 8.230 nan 0.000 0.454 137 L N 1.001 122.217 121.223 -0.012 0.000 2.388 137 L HA 0.949 5.289 4.340 -0.000 0.000 0.264 137 L C -0.838 176.036 176.870 0.006 0.000 0.998 137 L CA -0.232 54.613 54.840 0.008 0.000 0.817 137 L CB 1.809 43.891 42.059 0.039 0.000 1.338 137 L HN 0.715 nan 8.230 nan 0.000 0.414 138 V N 2.708 122.634 119.914 0.020 0.000 2.925 138 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 138 V C -1.056 175.059 176.094 0.035 0.000 1.104 138 V CA 0.543 62.871 62.300 0.046 0.000 0.954 138 V CB 2.349 34.218 31.823 0.076 0.000 1.022 138 V HN 1.133 nan 8.190 nan 0.000 0.427 139 S N 3.231 118.947 115.700 0.027 0.000 2.588 139 S HA 1.056 5.526 4.470 -0.000 0.000 0.275 139 S C -0.269 174.257 174.600 -0.122 0.000 1.130 139 S CA -0.175 57.983 58.200 -0.071 0.000 0.855 139 S CB 1.602 64.741 63.200 -0.102 0.000 1.116 139 S HN 2.386 nan 8.310 nan 0.000 0.472 140 G N -0.209 108.429 108.800 -0.270 0.000 2.316 140 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 140 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 140 G C -1.322 173.408 174.900 -0.283 0.000 1.399 140 G CA -0.810 44.137 45.100 -0.255 0.000 0.833 140 G HN 0.657 nan 8.290 nan 0.000 0.565 141 W N 1.198 122.483 121.300 -0.024 0.000 3.194 141 W HA 0.383 5.043 4.660 -0.000 0.000 0.408 141 W C 1.106 177.619 176.519 -0.011 0.000 1.072 141 W CA -0.150 57.175 57.345 -0.034 0.000 1.953 141 W CB 0.829 30.258 29.460 -0.052 0.000 1.091 141 W HN 0.806 nan 8.180 nan 0.000 0.699 142 G N 0.913 109.816 108.800 0.172 0.000 2.653 142 G HA2 0.284 4.244 3.960 -0.000 0.000 0.265 142 G HA3 0.284 4.244 3.960 -0.000 0.000 0.265 142 G C -0.278 174.681 174.900 0.098 0.000 1.237 142 G CA -0.622 44.555 45.100 0.129 0.000 0.946 142 G HN -0.106 nan 8.290 nan 0.000 0.522 143 L N -0.634 120.640 121.223 0.085 0.000 2.529 143 L HA 0.076 4.416 4.340 -0.000 0.000 0.287 143 L C 0.839 177.740 176.870 0.052 0.000 1.241 143 L CA 0.668 55.548 54.840 0.066 0.000 0.857 143 L CB 0.161 42.256 42.059 0.060 0.000 1.113 143 L HN 0.259 nan 8.230 nan 0.000 0.504 144 L N 1.759 123.009 121.223 0.044 0.000 2.416 144 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 144 L C 1.526 178.415 176.870 0.031 0.000 1.065 144 L CA -0.475 54.385 54.840 0.033 0.000 0.798 144 L CB 0.665 42.742 42.059 0.029 0.000 1.267 144 L HN 0.771 nan 8.230 nan 0.000 0.467 145 A N 0.791 123.626 122.820 0.026 0.000 2.032 145 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 145 A C 1.456 179.055 177.584 0.024 0.000 1.165 145 A CA 2.169 54.221 52.037 0.025 0.000 0.645 145 A CB -1.041 17.972 19.000 0.021 0.000 0.807 145 A HN 0.928 nan 8.150 nan 0.000 0.453 146 N N -0.905 117.809 118.700 0.024 0.000 2.383 146 N HA 0.374 5.114 4.740 -0.000 0.000 0.192 146 N C 0.869 176.394 175.510 0.026 0.000 1.141 146 N CA 0.788 53.852 53.050 0.023 0.000 0.851 146 N CB -0.436 38.064 38.487 0.021 0.000 0.976 146 N HN 0.814 nan 8.380 nan 0.000 0.465 151 M N 4.044 123.675 119.600 0.051 0.000 2.211 151 M HA 0.336 4.815 4.480 -0.000 0.000 0.356 151 M C -1.731 174.610 176.300 0.068 0.000 1.216 151 M CA -1.949 53.391 55.300 0.068 0.000 1.134 151 M CB 0.389 33.029 32.600 0.067 0.000 1.564 151 M HN 0.276 nan 8.290 nan 0.000 0.463 152 P HA 0.262 nan 4.420 nan 0.000 0.276 152 P C 0.293 177.655 177.300 0.104 0.000 1.252 152 P CA -0.142 63.004 63.100 0.077 0.000 0.802 152 P CB 0.466 32.200 31.700 0.057 0.000 1.035 153 T N -2.542 112.053 114.554 0.070 0.000 3.044 153 T HA 0.166 4.516 4.350 -0.000 0.000 0.255 153 T C 1.017 175.767 174.700 0.084 0.000 1.073 153 T CA 0.370 62.509 62.100 0.065 0.000 1.125 153 T CB -0.493 68.397 68.868 0.038 0.000 0.908 153 T HN 0.415 nan 8.240 nan 0.000 0.480 154 V N -1.113 118.815 119.914 0.023 0.000 3.126 154 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 154 V C -0.329 175.582 176.094 -0.305 0.000 1.138 154 V CA -1.974 60.225 62.300 -0.169 0.000 1.034 154 V CB 1.449 33.003 31.823 -0.448 0.000 1.075 154 V HN 0.169 nan 8.190 nan 0.000 0.442 155 L N 2.586 123.402 121.223 -0.679 0.000 2.499 155 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 155 L C 0.211 176.753 176.870 -0.546 0.000 1.195 155 L CA 0.984 55.187 54.840 -1.061 0.000 0.882 155 L CB -0.036 41.406 42.059 -1.028 0.000 1.133 155 L HN 0.825 nan 8.230 nan 0.000 0.483 156 Q N 3.825 123.351 119.800 -0.456 0.000 2.215 156 Q HA 0.469 4.809 4.340 -0.000 0.000 0.256 156 Q C -0.856 175.037 176.000 -0.177 0.000 0.972 156 Q CA -0.332 55.335 55.803 -0.226 0.000 0.889 156 Q CB 1.882 30.535 28.738 -0.141 0.000 1.281 156 Q HN 0.782 nan 8.270 nan 0.000 0.456 157 c N 0.195 118.740 118.600 -0.093 0.000 2.971 157 c HA 0.903 5.473 4.570 -0.000 0.000 0.310 157 c C -0.535 173.543 174.090 -0.019 0.000 1.285 157 c CA -0.524 55.775 56.329 -0.050 0.000 1.593 157 c CB 2.274 44.763 42.510 -0.034 0.000 2.076 157 c HN 0.647 nan 8.230 nan 0.000 0.472 158 V N 2.257 122.171 119.914 -0.001 0.000 3.234 158 V HA 0.455 4.574 4.120 -0.000 0.000 0.280 158 V C -1.837 174.266 176.094 0.016 0.000 1.580 158 V CA -0.472 61.834 62.300 0.010 0.000 1.032 158 V CB 2.541 34.374 31.823 0.017 0.000 1.203 158 V HN 1.009 nan 8.190 nan 0.000 0.459 159 N N 1.463 120.173 118.700 0.016 0.000 2.399 159 N HA 0.832 5.571 4.740 -0.000 0.000 0.295 159 N C -1.045 174.475 175.510 0.016 0.000 1.048 159 N CA -0.260 52.798 53.050 0.013 0.000 0.886 159 N CB 2.082 40.577 38.487 0.012 0.000 1.185 159 N HN 0.810 nan 8.380 nan 0.000 0.487 160 V N -1.464 118.455 119.914 0.007 0.000 3.049 160 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 160 V C -0.452 175.646 176.094 0.008 0.000 1.148 160 V CA -0.851 61.459 62.300 0.017 0.000 0.990 160 V CB 1.864 33.706 31.823 0.031 0.000 1.039 160 V HN 0.535 nan 8.190 nan 0.000 0.430 161 S N 1.305 117.019 115.700 0.023 0.000 2.593 161 S HA 0.706 5.175 4.470 -0.000 0.000 0.297 161 S C -0.114 174.512 174.600 0.045 0.000 1.112 161 S CA -0.634 57.580 58.200 0.023 0.000 1.043 161 S CB 1.776 64.987 63.200 0.020 0.000 1.054 161 S HN 0.835 nan 8.310 nan 0.000 0.516 162 V N 2.727 122.670 119.914 0.048 0.000 2.673 162 V HA 0.123 4.243 4.120 -0.000 0.000 0.303 162 V C 0.204 176.348 176.094 0.083 0.000 1.046 162 V CA -0.066 62.292 62.300 0.097 0.000 1.126 162 V CB 0.598 32.457 31.823 0.060 0.000 0.934 162 V HN 0.638 nan 8.190 nan 0.000 0.487 163 V N 4.205 124.187 119.914 0.113 0.000 2.713 163 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 163 V C 0.476 176.609 176.094 0.066 0.000 1.052 163 V CA -0.516 61.831 62.300 0.078 0.000 0.967 163 V CB 2.134 34.008 31.823 0.084 0.000 1.019 163 V HN 1.062 nan 8.190 nan 0.000 0.459 164 S N 1.450 117.169 115.700 0.032 0.000 2.573 164 S HA 0.067 4.537 4.470 -0.000 0.000 0.277 164 S C 1.025 175.619 174.600 -0.009 0.000 1.346 164 S CA 0.260 58.466 58.200 0.011 0.000 1.034 164 S CB 0.658 63.855 63.200 -0.005 0.000 0.879 164 S HN 0.866 nan 8.310 nan 0.000 0.528 165 E N 1.092 121.278 120.200 -0.024 0.000 2.058 165 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 165 E C 1.905 178.411 176.600 -0.157 0.000 0.997 165 E CA 1.664 58.015 56.400 -0.082 0.000 0.801 165 E CB -0.220 29.453 29.700 -0.045 0.000 0.746 165 E HN 0.921 nan 8.360 nan 0.000 0.450 166 E N -0.097 120.047 120.200 -0.094 0.000 2.023 166 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 166 E C 2.140 178.687 176.600 -0.088 0.000 1.003 166 E CA 1.869 58.215 56.400 -0.089 0.000 0.809 166 E CB -0.059 29.612 29.700 -0.048 0.000 0.755 166 E HN 0.177 nan 8.360 nan 0.000 0.449 167 V N 0.813 120.696 119.914 -0.052 0.000 2.324 167 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 167 V C 2.641 178.719 176.094 -0.027 0.000 1.060 167 V CA 1.771 64.053 62.300 -0.029 0.000 1.042 167 V CB -0.583 31.238 31.823 -0.003 0.000 0.650 167 V HN 0.619 nan 8.190 nan 0.000 0.450 168 c N 0.702 119.268 118.600 -0.057 0.000 2.429 168 c HA -0.121 4.448 4.570 -0.000 0.000 0.277 168 c C 3.293 177.290 174.090 -0.154 0.000 1.262 168 c CA 1.515 57.823 56.329 -0.035 0.000 1.733 168 c CB -1.002 41.450 42.510 -0.095 0.000 2.010 168 c HN 0.785 nan 8.230 nan 0.000 0.483 169 S N -0.093 115.319 115.700 -0.480 0.000 2.414 169 S HA -0.053 4.416 4.470 -0.000 0.000 0.227 169 S C 1.747 176.299 174.600 -0.081 0.000 1.022 169 S CA 0.908 58.791 58.200 -0.529 0.000 0.958 169 S CB -0.426 62.375 63.200 -0.665 0.000 0.797 169 S HN 0.710 nan 8.310 nan 0.000 0.493 170 K N 1.056 121.419 120.400 -0.062 0.000 2.076 170 K HA 0.239 4.559 4.320 -0.000 0.000 0.204 170 K C 2.041 178.647 176.600 0.012 0.000 1.051 170 K CA 0.863 57.146 56.287 -0.007 0.000 0.949 170 K CB -0.415 32.073 32.500 -0.020 0.000 0.726 170 K HN 0.264 nan 8.250 nan 0.000 0.443 171 L N -0.094 121.134 121.223 0.008 0.000 2.265 171 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 171 L C 1.077 177.872 176.870 -0.124 0.000 1.117 171 L CA 1.307 56.111 54.840 -0.060 0.000 0.782 171 L CB 0.060 42.086 42.059 -0.056 0.000 0.914 171 L HN 0.254 nan 8.230 nan 0.000 0.441 172 Y N -2.147 118.197 120.300 0.075 0.000 2.588 172 Y HA 0.146 4.695 4.550 -0.000 0.000 0.247 172 Y C 0.597 176.601 175.900 0.173 0.000 1.157 172 Y CA -1.109 57.082 58.100 0.151 0.000 1.215 172 Y CB 0.372 38.970 38.460 0.231 0.000 1.245 172 Y HN -0.006 nan 8.280 nan 0.000 0.534 173 D N 2.547 123.093 120.400 0.245 0.000 2.488 173 D HA -0.026 4.614 4.640 -0.000 0.000 0.238 173 D C -1.644 174.739 176.300 0.137 0.000 1.138 173 D CA -0.530 53.583 54.000 0.189 0.000 0.873 173 D CB 1.426 42.293 40.800 0.111 0.000 1.183 173 D HN 0.147 nan 8.370 nan 0.000 0.458 174 P HA 0.139 nan 4.420 nan 0.000 0.266 174 P C 1.339 178.722 177.300 0.139 0.000 1.381 174 P CA -0.049 63.126 63.100 0.125 0.000 0.940 174 P CB 0.344 32.087 31.700 0.072 0.000 1.435 175 L N -1.099 120.227 121.223 0.171 0.000 2.478 175 L HA 0.035 4.375 4.340 -0.000 0.000 0.223 175 L C 1.188 178.187 176.870 0.214 0.000 1.140 175 L CA 0.075 55.004 54.840 0.148 0.000 0.842 175 L CB -0.498 41.652 42.059 0.151 0.000 0.953 175 L HN 0.035 nan 8.230 nan 0.000 0.452 176 Y N 0.474 120.896 120.300 0.203 0.000 2.411 176 Y HA 0.193 4.742 4.550 -0.001 0.000 0.333 176 Y C 0.046 176.073 175.900 0.212 0.000 1.186 176 Y CA -0.299 57.920 58.100 0.198 0.000 1.381 176 Y CB 0.386 38.952 38.460 0.176 0.000 1.273 176 Y HN 0.045 nan 8.280 nan 0.000 0.546 177 H N 5.585 124.107 119.070 -0.912 0.000 2.946 177 H HA 0.407 4.962 4.556 -0.000 0.000 0.365 177 H C -2.462 172.373 175.328 -0.823 0.000 1.197 177 H CA -2.592 53.056 56.048 -0.665 0.000 1.131 177 H CB 2.517 32.123 29.762 -0.261 0.000 1.849 177 H HN 0.374 nan 8.280 nan 0.000 0.555 178 P HA -0.057 nan 4.420 nan 0.000 0.231 178 P C 0.123 177.181 177.300 -0.405 0.000 1.158 178 P CA 1.422 64.156 63.100 -0.609 0.000 0.763 178 P CB 0.182 31.557 31.700 -0.543 0.000 0.805 179 S N -1.832 113.680 115.700 -0.313 0.000 2.622 179 S HA 0.310 4.779 4.470 -0.000 0.000 0.236 179 S C 0.528 175.242 174.600 0.190 0.000 0.956 179 S CA -0.361 57.899 58.200 0.100 0.000 0.971 179 S CB -1.011 62.492 63.200 0.506 0.000 0.782 179 S HN 0.070 nan 8.310 nan 0.000 0.468 180 M N -0.299 119.342 119.600 0.068 0.000 2.622 180 M HA 0.839 5.319 4.480 -0.000 0.000 0.276 180 M C -1.631 174.818 176.300 0.247 0.000 1.265 180 M CA -1.228 54.138 55.300 0.110 0.000 0.850 180 M CB 1.636 34.228 32.600 -0.015 0.000 1.720 180 M HN 0.140 nan 8.290 nan 0.000 0.465 181 F N -1.459 118.554 119.950 0.105 0.000 2.665 181 F HA 0.774 5.301 4.527 -0.000 0.000 0.308 181 F C -1.544 174.326 175.800 0.116 0.000 1.112 181 F CA -1.153 56.933 58.000 0.144 0.000 0.972 181 F CB 0.733 39.797 39.000 0.107 0.000 1.295 181 F HN 0.753 nan 8.300 nan 0.000 0.440 182 c N 2.808 121.428 118.600 0.033 0.000 2.601 182 c HA 0.876 5.445 4.570 -0.000 0.000 0.409 182 c C 0.450 174.626 174.090 0.143 0.000 1.293 182 c CA 0.308 56.652 56.329 0.025 0.000 2.101 182 c CB -0.034 42.530 42.510 0.089 0.000 2.639 182 c HN 1.060 nan 8.230 nan 0.000 0.592 183 A N 2.542 125.454 122.820 0.154 0.000 2.517 183 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 183 A C -0.017 177.657 177.584 0.151 0.000 1.050 183 A CA 0.470 52.590 52.037 0.138 0.000 0.694 183 A CB 0.817 19.812 19.000 -0.009 0.000 1.277 183 A HN 2.417 nan 8.150 nan 0.000 0.400 184 G N 0.858 109.716 108.800 0.097 0.000 2.484 184 G HA2 0.492 4.452 3.960 -0.000 0.000 0.225 184 G HA3 0.492 4.452 3.960 -0.000 0.000 0.225 184 G C 1.318 176.264 174.900 0.077 0.000 1.250 184 G CA 1.172 46.324 45.100 0.086 0.000 0.926 184 G HN 2.975 nan 8.290 nan 0.000 0.581 185 G N -0.334 108.509 108.800 0.072 0.000 2.370 185 G HA2 0.294 4.254 3.960 -0.000 0.000 0.268 185 G HA3 0.294 4.254 3.960 -0.000 0.000 0.268 185 G C 0.843 175.769 174.900 0.043 0.000 1.122 185 G CA 1.350 46.486 45.100 0.060 0.000 0.963 185 G HN 2.886 nan 8.290 nan 0.000 0.500 186 D N -1.465 118.946 120.400 0.019 0.000 3.015 186 D HA -0.364 4.276 4.640 -0.000 0.000 0.211 186 D C 0.911 177.223 176.300 0.021 0.000 1.178 186 D CA 2.148 56.159 54.000 0.019 0.000 0.905 186 D CB -1.488 39.323 40.800 0.018 0.000 1.057 186 D HN 1.569 nan 8.370 nan 0.000 0.375 187 Q N -1.472 118.342 119.800 0.024 0.000 2.457 187 Q HA -0.258 4.081 4.340 -0.000 0.000 0.283 187 Q C -0.746 175.273 176.000 0.031 0.000 1.234 187 Q CA 1.466 57.285 55.803 0.027 0.000 0.877 187 Q CB -1.095 27.657 28.738 0.023 0.000 1.250 187 Q HN 0.595 nan 8.270 nan 0.000 0.481 188 K N 0.961 121.381 120.400 0.034 0.000 2.183 188 K HA 0.471 4.791 4.320 -0.000 0.000 0.274 188 K C -0.386 176.246 176.600 0.053 0.000 1.009 188 K CA -0.408 55.902 56.287 0.038 0.000 0.888 188 K CB 1.298 33.818 32.500 0.034 0.000 1.078 188 K HN 0.123 nan 8.250 nan 0.000 0.459 189 D N 0.304 120.739 120.400 0.058 0.000 2.725 189 D HA 0.158 4.798 4.640 -0.000 0.000 0.292 189 D C -0.981 175.366 176.300 0.078 0.000 1.288 189 D CA -0.419 53.629 54.000 0.080 0.000 0.784 189 D CB 1.151 41.990 40.800 0.065 0.000 1.308 189 D HN 0.339 nan 8.370 nan 0.000 0.429 190 S N -0.401 115.352 115.700 0.090 0.000 2.686 190 S HA 0.725 5.194 4.470 -0.000 0.000 0.270 190 S C -0.246 174.379 174.600 0.041 0.000 1.194 190 S CA -0.617 57.624 58.200 0.069 0.000 0.990 190 S CB 1.327 64.565 63.200 0.064 0.000 1.029 190 S HN 0.695 nan 8.310 nan 0.000 0.560 191 C N -0.027 119.301 119.300 0.047 0.000 3.314 191 C HA 0.475 4.935 4.460 -0.000 0.000 0.344 191 C C -1.278 173.754 174.990 0.071 0.000 1.461 191 C CA -0.957 58.091 59.018 0.051 0.000 1.249 191 C CB 0.485 28.256 27.740 0.052 0.000 1.632 191 C HN 0.977 nan 8.230 nan 0.000 0.452 192 N N 0.947 119.695 118.700 0.080 0.000 2.292 192 N HA 0.387 5.127 4.740 -0.000 0.000 0.258 192 N C 0.897 176.475 175.510 0.113 0.000 1.261 192 N CA 2.116 55.227 53.050 0.102 0.000 0.845 192 N CB 0.200 38.742 38.487 0.092 0.000 1.064 192 N HN 1.352 nan 8.380 nan 0.000 0.471 193 G N 1.263 110.147 108.800 0.139 0.000 2.195 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 193 G C 0.314 175.296 174.900 0.137 0.000 0.990 193 G CA 0.016 45.202 45.100 0.142 0.000 0.639 193 G HN 0.587 nan 8.290 nan 0.000 0.514 194 D N 0.784 121.256 120.400 0.120 0.000 2.398 194 D HA 0.255 4.894 4.640 -0.000 0.000 0.210 194 D C 1.153 177.510 176.300 0.095 0.000 1.094 194 D CA 0.386 54.450 54.000 0.106 0.000 0.839 194 D CB 0.426 41.278 40.800 0.085 0.000 0.963 194 D HN 0.299 nan 8.370 nan 0.000 0.506 195 S N -0.263 115.502 115.700 0.109 0.000 2.558 195 S HA 0.277 4.747 4.470 -0.000 0.000 0.291 195 S C 1.586 176.189 174.600 0.006 0.000 1.306 195 S CA 0.952 59.206 58.200 0.089 0.000 1.056 195 S CB 0.787 64.081 63.200 0.156 0.000 0.836 195 S HN 0.490 nan 8.310 nan 0.000 0.504 196 G N 2.219 111.013 108.800 -0.010 0.000 2.212 196 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.266 196 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.266 196 G C 0.467 175.399 174.900 0.054 0.000 0.978 196 G CA 0.073 45.166 45.100 -0.013 0.000 0.632 196 G HN 1.144 nan 8.290 nan 0.000 0.537 197 G N 0.698 109.549 108.800 0.085 0.000 2.636 197 G HA2 0.528 4.488 3.960 -0.000 0.000 0.246 197 G HA3 0.528 4.488 3.960 -0.000 0.000 0.246 197 G C -1.711 173.276 174.900 0.146 0.000 1.216 197 G CA -0.075 45.094 45.100 0.116 0.000 0.854 197 G HN 0.375 nan 8.290 nan 0.000 0.572 198 P HA 0.287 nan 4.420 nan 0.000 0.282 198 P C -1.053 176.309 177.300 0.103 0.000 1.249 198 P CA -0.548 62.630 63.100 0.129 0.000 0.806 198 P CB 1.971 33.765 31.700 0.158 0.000 0.984 199 L N 4.602 125.858 121.223 0.055 0.000 2.353 199 L HA 0.383 4.722 4.340 -0.000 0.000 0.270 199 L C -0.748 176.100 176.870 -0.037 0.000 1.003 199 L CA -0.719 54.100 54.840 -0.035 0.000 0.862 199 L CB 0.460 42.411 42.059 -0.180 0.000 1.221 199 L HN 0.154 nan 8.230 nan 0.000 0.430 200 I N 3.866 124.410 120.570 -0.043 0.000 2.396 200 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 200 I C -0.387 175.708 176.117 -0.036 0.000 0.999 200 I CA -0.452 60.805 61.300 -0.072 0.000 1.310 200 I CB 1.008 38.952 38.000 -0.092 0.000 1.404 200 I HN 0.576 nan 8.210 nan 0.000 0.496 201 c N 4.690 123.278 118.600 -0.020 0.000 2.547 201 c HA 0.349 4.918 4.570 -0.000 0.000 0.327 201 c C 0.357 174.466 174.090 0.032 0.000 1.076 201 c CA -0.866 55.455 56.329 -0.014 0.000 1.390 201 c CB -0.779 41.697 42.510 -0.056 0.000 1.918 201 c HN 1.003 nan 8.230 nan 0.000 0.438 202 N N 2.365 121.094 118.700 0.047 0.000 2.814 202 N HA -0.083 4.657 4.740 -0.000 0.000 0.247 202 N C 0.391 175.999 175.510 0.163 0.000 1.089 202 N CA 0.803 53.909 53.050 0.093 0.000 0.682 202 N CB -0.995 37.546 38.487 0.090 0.000 0.970 202 N HN 1.490 nan 8.380 nan 0.000 0.554 209 L N 2.616 123.802 121.223 -0.062 0.000 2.407 209 L HA 0.307 4.646 4.340 -0.000 0.000 0.282 209 L C 0.745 177.618 176.870 0.005 0.000 1.110 209 L CA 0.537 55.317 54.840 -0.099 0.000 0.863 209 L CB 0.918 42.911 42.059 -0.109 0.000 1.207 209 L HN 0.809 nan 8.230 nan 0.000 0.454 210 Q N 3.500 123.302 119.800 0.004 0.000 2.259 210 Q HA 0.400 4.739 4.340 -0.000 0.000 0.201 210 Q C 0.474 176.549 176.000 0.125 0.000 0.938 210 Q CA 0.858 56.656 55.803 -0.010 0.000 0.872 210 Q CB 0.530 29.215 28.738 -0.088 0.000 0.971 210 Q HN 0.826 nan 8.270 nan 0.000 0.494 211 G N -1.153 107.781 108.800 0.224 0.000 2.645 211 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 211 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 211 G C -1.915 173.145 174.900 0.268 0.000 1.415 211 G CA -0.815 44.506 45.100 0.369 0.000 0.785 211 G HN 0.078 nan 8.290 nan 0.000 0.483 212 L N 0.257 121.653 121.223 0.287 0.000 2.362 212 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 212 L C 0.128 177.141 176.870 0.238 0.000 1.002 212 L CA -1.207 53.767 54.840 0.222 0.000 0.818 212 L CB 2.349 44.486 42.059 0.129 0.000 1.298 212 L HN 0.276 nan 8.230 nan 0.000 0.420 213 V N 2.053 122.086 119.914 0.199 0.000 2.434 213 V HA -0.054 4.065 4.120 -0.000 0.000 0.281 213 V C 0.848 176.925 176.094 -0.029 0.000 1.005 213 V CA 0.790 63.080 62.300 -0.015 0.000 1.089 213 V CB 0.618 32.474 31.823 0.056 0.000 0.978 213 V HN 0.976 nan 8.190 nan 0.000 0.474 214 S N 4.669 120.279 115.700 -0.150 0.000 2.783 214 S HA 0.465 4.935 4.470 -0.000 0.000 0.205 214 S C 0.113 174.828 174.600 0.192 0.000 0.910 214 S CA 0.393 58.655 58.200 0.103 0.000 0.861 214 S CB 0.353 63.583 63.200 0.049 0.000 0.830 214 S HN 0.743 nan 8.310 nan 0.000 0.630 215 F N -1.405 118.443 119.950 -0.170 0.000 2.985 215 F HA 0.812 5.338 4.527 -0.000 0.000 0.322 215 F C -0.420 175.283 175.800 -0.161 0.000 1.187 215 F CA -0.300 57.615 58.000 -0.140 0.000 0.910 215 F CB 0.994 39.918 39.000 -0.126 0.000 1.411 215 F HN 0.447 nan 8.300 nan 0.000 0.492 216 G N 0.726 109.676 108.800 0.250 0.000 2.387 216 G HA2 0.388 4.348 3.960 -0.000 0.000 0.294 216 G HA3 0.388 4.348 3.960 -0.000 0.000 0.294 216 G C -2.162 172.912 174.900 0.291 0.000 1.509 216 G CA -1.323 43.890 45.100 0.189 0.000 0.806 216 G HN 0.765 nan 8.290 nan 0.000 0.546 217 K N -0.470 120.100 120.400 0.284 0.000 2.397 217 K HA 0.512 4.832 4.320 -0.000 0.000 0.265 217 K C 0.365 177.024 176.600 0.099 0.000 0.982 217 K CA 0.603 56.986 56.287 0.160 0.000 0.931 217 K CB 0.889 33.438 32.500 0.081 0.000 0.943 217 K HN 0.807 nan 8.250 nan 0.000 0.501 218 A N 2.500 125.361 122.820 0.068 0.000 2.374 218 A HA 0.514 4.834 4.320 -0.000 0.000 0.317 218 A C -2.013 175.592 177.584 0.035 0.000 1.094 218 A CA -1.405 50.663 52.037 0.051 0.000 0.765 218 A CB 0.683 19.712 19.000 0.047 0.000 1.268 218 A HN 0.617 nan 8.150 nan 0.000 0.438 219 P HA 0.132 nan 4.420 nan 0.000 0.298 219 P C 1.062 178.386 177.300 0.039 0.000 1.404 219 P CA 0.918 64.039 63.100 0.034 0.000 0.795 219 P CB -0.326 31.390 31.700 0.028 0.000 1.842 220 G N -0.437 108.386 108.800 0.039 0.000 2.420 220 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.305 220 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.305 220 G C 0.187 175.105 174.900 0.031 0.000 0.971 220 G CA 0.558 45.679 45.100 0.036 0.000 0.843 220 G HN 0.620 nan 8.290 nan 0.000 0.512 221 Q N -0.908 118.911 119.800 0.031 0.000 2.293 221 Q HA 0.468 4.808 4.340 -0.000 0.000 0.251 221 Q C 0.559 176.572 176.000 0.022 0.000 0.930 221 Q CA -0.809 55.008 55.803 0.023 0.000 0.893 221 Q CB 1.955 30.703 28.738 0.018 0.000 1.215 221 Q HN 0.116 nan 8.270 nan 0.000 0.425 222 V N 2.048 121.972 119.914 0.016 0.000 2.585 222 V HA 0.123 4.243 4.120 -0.000 0.000 0.296 222 V C 1.301 177.402 176.094 0.011 0.000 1.035 222 V CA 1.659 63.968 62.300 0.015 0.000 1.084 222 V CB 0.404 32.234 31.823 0.011 0.000 0.953 222 V HN 1.145 nan 8.190 nan 0.000 0.483 223 G N 3.939 112.749 108.800 0.016 0.000 2.179 223 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 223 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 223 G C 0.007 174.910 174.900 0.006 0.000 0.977 223 G CA 0.049 45.155 45.100 0.009 0.000 0.641 223 G HN 1.021 nan 8.290 nan 0.000 0.533 224 V N 2.199 122.125 119.914 0.020 0.000 2.327 224 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 224 V C -1.514 174.631 176.094 0.085 0.000 1.019 224 V CA -1.406 60.909 62.300 0.026 0.000 0.814 224 V CB 1.537 33.363 31.823 0.006 0.000 1.040 224 V HN 0.233 nan 8.190 nan 0.000 0.440 225 P HA 0.277 nan 4.420 nan 0.000 0.274 225 P C 0.339 177.720 177.300 0.135 0.000 1.246 225 P CA 0.215 63.396 63.100 0.136 0.000 0.795 225 P CB 1.239 33.023 31.700 0.141 0.000 1.006 226 G N -0.344 108.477 108.800 0.036 0.000 2.477 226 G HA2 0.486 4.446 3.960 -0.000 0.000 0.304 226 G HA3 0.486 4.446 3.960 -0.000 0.000 0.304 226 G C -0.755 173.875 174.900 -0.450 0.000 1.175 226 G CA -0.552 44.436 45.100 -0.188 0.000 0.907 226 G HN 0.340 nan 8.290 nan 0.000 0.509 227 V N 0.490 119.875 119.914 -0.882 0.000 2.532 227 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 227 V C -0.992 174.452 176.094 -1.082 0.000 1.041 227 V CA -0.528 61.133 62.300 -1.066 0.000 0.926 227 V CB 0.954 31.734 31.823 -1.739 0.000 0.992 227 V HN 0.611 nan 8.190 nan 0.000 0.457 228 Y N 0.336 120.215 120.300 -0.701 0.000 2.512 228 Y HA 0.441 4.991 4.550 -0.000 0.000 0.348 228 Y C 0.673 176.366 175.900 -0.344 0.000 0.990 228 Y CA -0.858 56.919 58.100 -0.539 0.000 1.033 228 Y CB 1.945 39.941 38.460 -0.773 0.000 1.259 228 Y HN 0.564 nan 8.280 nan 0.000 0.461 229 T N 1.829 116.437 114.554 0.088 0.000 2.902 229 T HA -0.038 4.312 4.350 -0.000 0.000 0.301 229 T C 0.267 175.229 174.700 0.436 0.000 1.012 229 T CA -0.124 62.104 62.100 0.214 0.000 1.151 229 T CB -0.079 68.883 68.868 0.156 0.000 0.946 229 T HN 0.398 nan 8.240 nan 0.000 0.542 230 N N 3.365 122.365 118.700 0.500 0.000 2.895 230 N HA 0.126 4.866 4.740 -0.000 0.000 0.277 230 N C 1.196 176.909 175.510 0.339 0.000 1.185 230 N CA -0.302 53.051 53.050 0.504 0.000 1.106 230 N CB -0.499 38.203 38.487 0.358 0.000 1.422 230 N HN 0.552 nan 8.380 nan 0.000 0.521 231 L N 0.561 121.990 121.223 0.344 0.000 2.129 231 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 231 L C 2.302 179.274 176.870 0.170 0.000 1.087 231 L CA 0.954 55.989 54.840 0.326 0.000 0.757 231 L CB -0.757 41.442 42.059 0.233 0.000 0.896 231 L HN 0.623 nan 8.230 nan 0.000 0.434 232 c N -1.439 117.174 118.600 0.022 0.000 2.460 232 c HA 0.002 4.572 4.570 -0.000 0.000 0.291 232 c C 2.148 176.173 174.090 -0.108 0.000 1.493 232 c CA -0.203 56.093 56.329 -0.054 0.000 1.748 232 c CB -0.923 41.515 42.510 -0.121 0.000 1.656 232 c HN 0.332 nan 8.230 nan 0.000 0.576 233 K N -0.074 120.210 120.400 -0.193 0.000 2.354 233 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 233 K C 0.225 176.446 176.600 -0.632 0.000 1.038 233 K CA 0.529 56.522 56.287 -0.490 0.000 1.052 233 K CB -0.048 31.994 32.500 -0.763 0.000 0.861 233 K HN 0.630 nan 8.250 nan 0.000 0.535 234 F N 0.926 120.922 119.950 0.077 0.000 2.735 234 F HA 0.081 4.608 4.527 -0.000 0.000 0.304 234 F C 1.792 177.715 175.800 0.205 0.000 1.119 234 F CA -0.214 57.885 58.000 0.164 0.000 1.280 234 F CB -0.132 38.969 39.000 0.168 0.000 0.994 234 F HN -0.114 nan 8.300 nan 0.000 0.520 235 T N -2.189 112.496 114.554 0.218 0.000 2.622 235 T HA -0.286 4.064 4.350 -0.000 0.000 0.266 235 T C 1.855 176.643 174.700 0.147 0.000 1.047 235 T CA 1.826 64.018 62.100 0.153 0.000 1.159 235 T CB -0.471 68.440 68.868 0.072 0.000 0.863 235 T HN 0.419 nan 8.240 nan 0.000 0.422 236 E N -0.078 120.202 120.200 0.133 0.000 2.086 236 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 236 E C 1.934 178.629 176.600 0.158 0.000 1.012 236 E CA 1.682 58.152 56.400 0.116 0.000 0.812 236 E CB -0.441 29.323 29.700 0.107 0.000 0.743 236 E HN 0.733 nan 8.360 nan 0.000 0.453 237 W N 1.116 122.473 121.300 0.095 0.000 2.355 237 W HA -0.149 4.510 4.660 -0.001 0.000 0.309 237 W C 1.945 178.471 176.519 0.011 0.000 1.206 237 W CA 1.927 59.322 57.345 0.082 0.000 1.284 237 W CB -0.346 29.245 29.460 0.219 0.000 1.145 237 W HN 0.076 nan 8.180 nan 0.000 0.502 238 I N 0.442 121.134 120.570 0.203 0.000 2.248 238 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 238 I C 2.247 178.171 176.117 -0.322 0.000 1.107 238 I CA 1.771 63.003 61.300 -0.114 0.000 1.373 238 I CB -0.663 37.389 38.000 0.085 0.000 1.055 238 I HN 0.039 nan 8.210 nan 0.000 0.418 239 E N 1.403 121.498 120.200 -0.175 0.000 2.008 239 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 239 E C 2.084 178.528 176.600 -0.259 0.000 0.986 239 E CA 1.291 57.580 56.400 -0.185 0.000 0.807 239 E CB -0.162 29.493 29.700 -0.075 0.000 0.766 239 E HN 0.180 nan 8.360 nan 0.000 0.450 240 K N -0.698 119.571 120.400 -0.218 0.000 2.293 240 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 240 K C 1.649 178.050 176.600 -0.333 0.000 1.045 240 K CA 1.763 57.921 56.287 -0.215 0.000 0.933 240 K CB -0.109 32.304 32.500 -0.145 0.000 0.736 240 K HN 0.129 nan 8.250 nan 0.000 0.463 241 T N -0.431 113.786 114.554 -0.563 0.000 2.837 241 T HA -0.034 4.316 4.350 -0.000 0.000 0.248 241 T C 1.743 176.018 174.700 -0.709 0.000 1.033 241 T CA 0.959 62.644 62.100 -0.693 0.000 1.150 241 T CB -0.074 68.106 68.868 -1.148 0.000 0.865 241 T HN -0.041 nan 8.240 nan 0.000 0.425 242 V N 1.570 120.912 119.914 -0.953 0.000 2.332 242 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 242 V C 2.460 178.278 176.094 -0.460 0.000 1.055 242 V CA 1.804 63.350 62.300 -1.258 0.000 1.038 242 V CB -0.523 30.630 31.823 -1.118 0.000 0.651 242 V HN 0.341 nan 8.190 nan 0.000 0.450 243 Q N 0.117 119.743 119.800 -0.290 0.000 1.638 243 Q HA 0.238 4.578 4.340 -0.000 0.000 0.436 243 Q C 1.277 177.249 176.000 -0.046 0.000 0.941 243 Q CA 1.266 57.009 55.803 -0.101 0.000 0.899 243 Q CB -0.826 27.863 28.738 -0.081 0.000 0.930 243 Q HN 0.581 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.782 122.820 -0.063 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 244 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486