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_F 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 0.024 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 4.634 125.223 120.570 0.032 0.000 2.336 17 I HA 0.323 4.495 4.170 0.004 0.000 0.292 17 I C 0.699 176.831 176.117 0.025 0.000 0.991 17 I CA -0.271 61.046 61.300 0.029 0.000 1.227 17 I CB 0.615 38.635 38.000 0.034 0.000 1.366 17 I HN 0.703 nan 8.210 nan 0.000 0.466 18 N N 3.229 121.941 118.700 0.020 0.000 2.756 18 N HA -0.147 4.595 4.740 0.004 0.000 0.248 18 N C 0.317 175.835 175.510 0.013 0.000 1.062 18 N CA 0.683 53.743 53.050 0.017 0.000 0.696 18 N CB -0.593 37.905 38.487 0.019 0.000 0.946 18 N HN 0.936 nan 8.380 nan 0.000 0.548 19 G N -0.482 108.323 108.800 0.008 0.000 3.209 19 G HA2 0.752 4.714 3.960 0.004 0.000 0.236 19 G HA3 0.752 4.714 3.960 0.004 0.000 0.236 19 G C -0.794 174.104 174.900 -0.004 0.000 1.329 19 G CA -0.373 44.727 45.100 0.001 0.000 1.015 19 G HN 0.172 nan 8.290 nan 0.000 0.571 20 E N -0.910 119.283 120.200 -0.012 0.000 2.446 20 E HA 0.259 4.611 4.350 0.004 0.000 0.276 20 E C -1.655 174.932 176.600 -0.021 0.000 0.969 20 E CA -0.869 55.525 56.400 -0.010 0.000 0.800 20 E CB 1.929 31.628 29.700 -0.001 0.000 1.341 20 E HN 0.300 nan 8.360 nan 0.000 0.460 21 D N 1.450 121.846 120.400 -0.008 0.000 2.472 21 D HA 0.020 4.663 4.640 0.004 0.000 0.248 21 D C -0.042 176.271 176.300 0.023 0.000 1.174 21 D CA 0.213 54.215 54.000 0.004 0.000 0.883 21 D CB -0.084 40.747 40.800 0.052 0.000 1.149 21 D HN 0.319 nan 8.370 nan 0.000 0.488 22 c N 1.322 119.930 118.600 0.013 0.000 2.641 22 c HA 0.385 4.957 4.570 0.004 0.000 0.318 22 c C 1.224 175.338 174.090 0.039 0.000 1.490 22 c CA -1.001 55.333 56.329 0.010 0.000 2.260 22 c CB 0.326 42.820 42.510 -0.028 0.000 2.103 22 c HN 0.536 nan 8.230 nan 0.000 0.641 23 S N 2.027 117.711 115.700 -0.026 0.000 2.455 23 S HA 0.251 4.724 4.470 0.004 0.000 0.278 23 S C -2.455 172.035 174.600 -0.183 0.000 1.216 23 S CA -0.726 57.425 58.200 -0.082 0.000 1.055 23 S CB -0.406 62.762 63.200 -0.053 0.000 0.939 23 S HN 0.513 nan 8.310 nan 0.000 0.494 24 P HA -0.080 nan 4.420 nan 0.000 0.255 24 P C -0.122 176.971 177.300 -0.345 0.000 1.151 24 P CA 0.981 63.617 63.100 -0.773 0.000 0.767 24 P CB -0.107 31.209 31.700 -0.640 0.000 0.736 25 H N 0.301 119.271 119.070 -0.167 0.000 2.992 25 H HA -0.141 4.417 4.556 0.004 0.000 0.266 25 H C 1.040 176.253 175.328 -0.191 0.000 1.200 25 H CA 1.071 57.033 56.048 -0.144 0.000 1.135 25 H CB -2.080 27.608 29.762 -0.122 0.000 1.282 25 H HN 0.543 nan 8.280 nan 0.000 0.351 26 S N -0.076 115.542 115.700 -0.137 0.000 2.515 26 S HA -0.037 4.436 4.470 0.004 0.000 0.231 26 S C 0.974 175.387 174.600 -0.313 0.000 0.987 26 S CA 0.529 58.639 58.200 -0.149 0.000 0.936 26 S CB 0.336 63.484 63.200 -0.086 0.000 0.766 26 S HN 0.359 nan 8.310 nan 0.000 0.528 27 Q N 1.030 120.533 119.800 -0.494 0.000 3.122 27 Q HA 0.285 4.627 4.340 0.004 0.000 0.282 27 Q C -2.396 172.915 176.000 -1.149 0.000 0.947 27 Q CA -1.683 53.474 55.803 -1.078 0.000 0.812 27 Q CB 1.051 29.471 28.738 -0.530 0.000 1.333 27 Q HN 0.333 nan 8.270 nan 0.000 0.430 28 P HA -0.124 nan 4.420 nan 0.000 0.231 28 P C 0.403 177.493 177.300 -0.351 0.000 1.158 28 P CA 0.920 63.724 63.100 -0.493 0.000 0.763 28 P CB -0.081 31.446 31.700 -0.289 0.000 0.805 29 W N -0.589 120.740 121.300 0.048 0.000 3.197 29 W HA 0.381 5.042 4.660 0.003 0.000 0.274 29 W C 0.681 177.239 176.519 0.064 0.000 1.297 29 W CA -0.691 56.684 57.345 0.050 0.000 1.662 29 W CB -1.557 27.925 29.460 0.036 0.000 1.106 29 W HN -0.135 nan 8.180 nan 0.000 0.663 30 Q N 2.501 122.266 119.800 -0.059 0.000 2.289 30 Q HA 0.417 4.760 4.340 0.004 0.000 0.273 30 Q C -0.459 175.643 176.000 0.171 0.000 1.029 30 Q CA 0.413 56.282 55.803 0.111 0.000 0.896 30 Q CB 0.861 29.583 28.738 -0.027 0.000 1.182 30 Q HN 0.247 nan 8.270 nan 0.000 0.385 31 A N 3.365 126.304 122.820 0.198 0.000 2.318 31 A HA 0.802 5.124 4.320 0.004 0.000 0.317 31 A C -0.977 176.693 177.584 0.142 0.000 1.159 31 A CA -0.251 51.870 52.037 0.140 0.000 0.799 31 A CB 1.214 20.262 19.000 0.081 0.000 1.194 31 A HN 0.841 nan 8.150 nan 0.000 0.479 32 A N 2.084 124.929 122.820 0.042 0.000 2.301 32 A HA 0.688 5.011 4.320 0.004 0.000 0.312 32 A C -0.897 176.559 177.584 -0.214 0.000 1.182 32 A CA -0.344 51.606 52.037 -0.145 0.000 0.826 32 A CB 0.294 18.973 19.000 -0.536 0.000 1.134 32 A HN 0.734 nan 8.150 nan 0.000 0.501 33 L N 3.114 124.132 121.223 -0.342 0.000 2.294 33 L HA 0.494 4.836 4.340 0.004 0.000 0.283 33 L C -0.004 176.533 176.870 -0.556 0.000 1.015 33 L CA -0.206 54.353 54.840 -0.468 0.000 0.831 33 L CB 1.382 42.998 42.059 -0.738 0.000 1.217 33 L HN 0.584 nan 8.230 nan 0.000 0.420 34 V N 1.231 121.057 119.914 -0.147 0.000 2.715 34 V HA 0.705 4.828 4.120 0.004 0.000 0.310 34 V C 0.183 176.453 176.094 0.294 0.000 1.054 34 V CA -0.726 61.600 62.300 0.043 0.000 0.928 34 V CB 2.175 33.976 31.823 -0.038 0.000 1.007 34 V HN 0.616 nan 8.190 nan 0.000 0.437 35 M N 0.840 120.640 119.600 0.334 0.000 2.341 35 M HA 0.473 4.955 4.480 0.004 0.000 0.221 35 M C 1.518 177.866 176.300 0.081 0.000 0.772 35 M CA -0.399 55.013 55.300 0.187 0.000 1.742 35 M CB 0.423 33.060 32.600 0.062 0.000 1.160 35 M HN 0.883 nan 8.290 nan 0.000 0.870 36 E N 1.401 121.619 120.200 0.029 0.000 2.132 36 E HA -0.239 4.113 4.350 0.004 0.000 0.218 36 E C 0.477 177.086 176.600 0.015 0.000 1.058 36 E CA 2.268 58.674 56.400 0.010 0.000 0.882 36 E CB -0.206 29.493 29.700 -0.002 0.000 0.774 36 E HN 0.574 nan 8.360 nan 0.000 0.467 37 N N -1.431 117.281 118.700 0.021 0.000 2.228 37 N HA 0.151 4.893 4.740 0.004 0.000 0.237 37 N C -0.931 174.583 175.510 0.006 0.000 1.382 37 N CA -0.060 52.994 53.050 0.007 0.000 0.787 37 N CB 1.279 39.766 38.487 -0.001 0.000 1.320 37 N HN 0.041 nan 8.380 nan 0.000 0.507 41 F N 1.773 121.732 119.950 0.016 0.000 2.831 41 F HA 0.653 5.182 4.527 0.003 0.000 0.334 41 F C 0.208 176.049 175.800 0.068 0.000 1.071 41 F CA -0.302 57.727 58.000 0.049 0.000 1.172 41 F CB 0.276 39.306 39.000 0.050 0.000 1.054 41 F HN 0.348 nan 8.300 nan 0.000 0.572 42 c N -0.661 117.653 118.600 -0.477 0.000 3.266 42 c HA 0.770 5.342 4.570 0.004 0.000 0.369 42 c C -0.611 173.351 174.090 -0.214 0.000 1.580 42 c CA -0.402 55.767 56.329 -0.266 0.000 1.165 42 c CB 1.439 43.794 42.510 -0.258 0.000 1.835 42 c HN 0.388 nan 8.230 nan 0.000 0.433 43 S N -1.290 114.357 115.700 -0.088 0.000 2.671 43 S HA 0.938 5.410 4.470 0.004 0.000 0.277 43 S C -0.488 174.109 174.600 -0.006 0.000 1.165 43 S CA 0.012 58.227 58.200 0.024 0.000 0.822 43 S CB 2.022 65.313 63.200 0.152 0.000 1.150 43 S HN 1.371 nan 8.310 nan 0.000 0.479 44 G N -0.298 108.531 108.800 0.050 0.000 2.645 44 G HA2 0.639 4.601 3.960 0.004 0.000 0.292 44 G HA3 0.639 4.601 3.960 0.004 0.000 0.292 44 G C -2.109 172.864 174.900 0.121 0.000 1.415 44 G CA -0.471 44.656 45.100 0.045 0.000 0.785 44 G HN 0.666 nan 8.290 nan 0.000 0.483 45 V N 0.500 120.491 119.914 0.128 0.000 2.577 45 V HA 0.396 4.518 4.120 0.004 0.000 0.303 45 V C -0.582 175.621 176.094 0.182 0.000 1.042 45 V CA -0.722 61.693 62.300 0.192 0.000 0.872 45 V CB 1.687 33.602 31.823 0.152 0.000 0.998 45 V HN 0.699 nan 8.190 nan 0.000 0.423 46 L N 6.647 128.007 121.223 0.229 0.000 2.515 46 L HA 0.224 4.566 4.340 0.004 0.000 0.281 46 L C 0.918 177.915 176.870 0.211 0.000 1.131 46 L CA 0.643 55.611 54.840 0.212 0.000 0.905 46 L CB 1.009 43.190 42.059 0.202 0.000 1.246 46 L HN 0.651 nan 8.230 nan 0.000 0.463 47 V N 1.763 121.800 119.914 0.204 0.000 3.542 47 V HA 0.384 4.506 4.120 0.004 0.000 0.296 47 V C 0.330 176.567 176.094 0.239 0.000 1.364 47 V CA -0.034 62.367 62.300 0.169 0.000 1.118 47 V CB -0.969 30.923 31.823 0.114 0.000 0.972 47 V HN 0.861 nan 8.190 nan 0.000 0.430 48 H N -0.741 118.420 119.070 0.150 0.000 3.005 48 H HA 0.289 4.847 4.556 0.004 0.000 0.311 48 H C -3.064 172.369 175.328 0.175 0.000 1.366 48 H CA -0.532 55.618 56.048 0.169 0.000 1.210 48 H CB 1.863 31.763 29.762 0.231 0.000 1.894 48 H HN -0.186 nan 8.280 nan 0.000 0.520 49 P HA -0.089 nan 4.420 nan 0.000 0.216 49 P C 0.674 178.120 177.300 0.243 0.000 1.150 49 P CA 1.515 64.663 63.100 0.080 0.000 0.837 49 P CB 0.309 31.940 31.700 -0.115 0.000 0.786 50 Q N -2.552 117.570 119.800 0.536 0.000 2.157 50 Q HA 0.132 4.474 4.340 0.004 0.000 0.229 50 Q C -1.095 174.763 176.000 -0.235 0.000 0.827 50 Q CA -0.207 55.632 55.803 0.061 0.000 1.055 50 Q CB 0.274 28.941 28.738 -0.118 0.000 1.157 50 Q HN 0.191 nan 8.270 nan 0.000 0.482 51 W N -0.264 121.094 121.300 0.097 0.000 3.097 51 W HA 0.467 5.129 4.660 0.003 0.000 0.335 51 W C -1.060 175.478 176.519 0.032 0.000 1.114 51 W CA -0.744 56.600 57.345 -0.002 0.000 1.231 51 W CB 1.568 30.968 29.460 -0.101 0.000 1.388 51 W HN -0.318 nan 8.180 nan 0.000 0.485 52 V N 5.114 125.192 119.914 0.273 0.000 2.384 52 V HA 0.338 4.460 4.120 0.004 0.000 0.287 52 V C -0.474 175.694 176.094 0.124 0.000 1.020 52 V CA -0.891 61.498 62.300 0.149 0.000 0.850 52 V CB 1.178 33.028 31.823 0.044 0.000 0.987 52 V HN 0.363 nan 8.190 nan 0.000 0.436 53 L N 5.173 126.463 121.223 0.112 0.000 2.350 53 L HA 0.772 5.114 4.340 0.004 0.000 0.275 53 L C 0.160 177.060 176.870 0.051 0.000 1.099 53 L CA 1.176 56.070 54.840 0.089 0.000 0.808 53 L CB 1.488 43.605 42.059 0.096 0.000 1.149 53 L HN 0.791 nan 8.230 nan 0.000 0.442 54 S N 2.534 118.252 115.700 0.030 0.000 2.727 54 S HA 0.841 5.313 4.470 0.004 0.000 0.278 54 S C -1.407 173.172 174.600 -0.036 0.000 1.186 54 S CA -0.212 57.979 58.200 -0.015 0.000 0.836 54 S CB 0.824 63.979 63.200 -0.074 0.000 1.186 54 S HN 1.000 nan 8.310 nan 0.000 0.499 55 A N 1.144 123.907 122.820 -0.094 0.000 2.362 55 A HA 0.684 5.006 4.320 0.004 0.000 0.276 55 A C 1.356 178.833 177.584 -0.179 0.000 1.153 55 A CA 0.275 52.223 52.037 -0.148 0.000 0.813 55 A CB 0.057 18.878 19.000 -0.299 0.000 1.081 55 A HN 1.507 nan 8.150 nan 0.000 0.507 56 A N 1.955 124.640 122.820 -0.225 0.000 1.997 56 A HA -0.230 4.093 4.320 0.004 0.000 0.221 56 A C 1.697 179.089 177.584 -0.319 0.000 1.172 56 A CA 1.941 53.730 52.037 -0.414 0.000 0.645 56 A CB -1.013 17.361 19.000 -1.043 0.000 0.813 56 A HN 1.120 nan 8.150 nan 0.000 0.454 57 H N -2.807 116.133 119.070 -0.217 0.000 2.556 57 H HA 0.142 4.700 4.556 0.004 0.000 0.273 57 H C 0.693 176.109 175.328 0.146 0.000 1.030 57 H CA 0.799 56.867 56.048 0.033 0.000 1.156 57 H CB -0.563 29.290 29.762 0.152 0.000 1.326 57 H HN 0.376 nan 8.280 nan 0.000 0.609 58 c N 0.846 119.457 118.600 0.018 0.000 3.104 58 c HA 0.187 4.759 4.570 0.004 0.000 0.284 58 c C 0.723 175.048 174.090 0.392 0.000 1.326 58 c CA -0.794 55.641 56.329 0.176 0.000 1.725 58 c CB -1.790 40.736 42.510 0.026 0.000 2.156 58 c HN 0.577 nan 8.230 nan 0.000 0.638 59 F N 3.036 123.105 119.950 0.199 0.000 2.629 59 F HA 0.209 4.738 4.527 0.003 0.000 0.377 59 F C 0.489 176.404 175.800 0.191 0.000 1.101 59 F CA 1.377 59.541 58.000 0.273 0.000 1.301 59 F CB 0.495 39.578 39.000 0.138 0.000 1.062 59 F HN 0.257 nan 8.300 nan 0.000 0.583 60 Q N 4.056 123.373 119.800 -0.805 0.000 2.615 60 Q HA 0.218 4.560 4.340 0.004 0.000 0.298 60 Q C -0.118 175.129 176.000 -1.255 0.000 1.023 60 Q CA -0.831 54.482 55.803 -0.816 0.000 0.768 60 Q CB 1.399 29.729 28.738 -0.680 0.000 1.500 60 Q HN 0.637 nan 8.270 nan 0.000 0.441 61 N N 0.114 118.428 118.700 -0.644 0.000 2.395 61 N HA -0.001 4.741 4.740 0.004 0.000 0.175 61 N C 0.109 175.320 175.510 -0.498 0.000 1.029 61 N CA 0.648 53.439 53.050 -0.432 0.000 0.897 61 N CB 0.562 38.951 38.487 -0.164 0.000 0.991 61 N HN 0.561 nan 8.380 nan 0.000 0.441 62 S N -0.639 114.702 115.700 -0.598 0.000 2.533 62 S HA 0.585 5.058 4.470 0.004 0.000 0.271 62 S C -1.419 172.877 174.600 -0.507 0.000 1.143 62 S CA -0.894 57.027 58.200 -0.464 0.000 0.891 62 S CB 1.123 64.199 63.200 -0.207 0.000 1.105 62 S HN 0.068 nan 8.310 nan 0.000 0.468 63 Y N 0.192 120.466 120.300 -0.044 0.000 2.549 63 Y HA 0.680 5.232 4.550 0.003 0.000 0.339 63 Y C 0.404 176.304 175.900 -0.000 0.000 1.053 63 Y CA -1.062 57.044 58.100 0.010 0.000 1.105 63 Y CB 2.230 40.695 38.460 0.008 0.000 1.258 63 Y HN 0.679 nan 8.280 nan 0.000 0.478 64 T N 3.125 117.788 114.554 0.182 0.000 3.250 64 T HA 0.453 4.805 4.350 0.004 0.000 0.391 64 T C -0.280 174.445 174.700 0.041 0.000 1.502 64 T CA -0.416 61.732 62.100 0.080 0.000 1.320 64 T CB -0.665 68.233 68.868 0.051 0.000 1.102 64 T HN 0.352 nan 8.240 nan 0.000 0.610 65 I N 2.133 122.720 120.570 0.029 0.000 2.496 65 I HA 0.431 4.603 4.170 0.004 0.000 0.285 65 I C 1.074 177.174 176.117 -0.030 0.000 1.080 65 I CA -0.198 61.091 61.300 -0.019 0.000 1.404 65 I CB 0.832 38.821 38.000 -0.018 0.000 1.403 65 I HN 0.554 nan 8.210 nan 0.000 0.539 66 G N 7.256 116.022 108.800 -0.058 0.000 2.384 66 G HA2 0.642 4.605 3.960 0.004 0.000 0.316 66 G HA3 0.642 4.605 3.960 0.004 0.000 0.316 66 G C -0.557 174.339 174.900 -0.006 0.000 1.160 66 G CA -0.424 44.645 45.100 -0.053 0.000 0.936 66 G HN 0.411 nan 8.290 nan 0.000 0.455 70 L N -0.587 120.749 121.223 0.189 0.000 2.469 70 L HA 0.704 5.046 4.340 0.004 0.000 0.253 70 L C 1.204 178.230 176.870 0.259 0.000 1.143 70 L CA -0.634 54.333 54.840 0.211 0.000 0.804 70 L CB 1.323 43.460 42.059 0.131 0.000 1.214 70 L HN 0.249 nan 8.230 nan 0.000 0.476 71 H N -1.523 117.631 119.070 0.139 0.000 2.612 71 H HA 0.154 4.712 4.556 0.004 0.000 0.193 71 H C 0.099 175.587 175.328 0.267 0.000 0.875 71 H CA 0.431 56.522 56.048 0.071 0.000 0.923 71 H CB 0.539 30.158 29.762 -0.239 0.000 1.170 71 H HN 0.579 nan 8.280 nan 0.000 0.459 72 S N 0.932 116.731 115.700 0.165 0.000 2.621 72 S HA 0.388 4.860 4.470 0.004 0.000 0.302 72 S C -0.210 174.384 174.600 -0.011 0.000 1.093 72 S CA -0.941 57.314 58.200 0.091 0.000 1.017 72 S CB 1.514 64.761 63.200 0.078 0.000 1.077 72 S HN 0.280 nan 8.310 nan 0.000 0.517 73 L N 2.325 123.462 121.223 -0.142 0.000 2.505 73 L HA 0.324 4.666 4.340 0.004 0.000 0.275 73 L C 1.062 177.844 176.870 -0.147 0.000 1.264 73 L CA 0.071 54.739 54.840 -0.287 0.000 1.148 73 L CB -0.858 40.997 42.059 -0.339 0.000 1.377 73 L HN 1.032 nan 8.230 nan 0.000 0.442 74 A N 1.546 124.343 122.820 -0.038 0.000 1.704 74 A HA 0.020 4.343 4.320 0.004 0.000 0.205 74 A C 0.981 178.567 177.584 0.003 0.000 1.837 74 A CA -0.114 51.912 52.037 -0.019 0.000 1.364 74 A CB 0.287 19.267 19.000 -0.034 0.000 1.377 74 A HN 0.595 nan 8.150 nan 0.000 0.390 75 D N 0.521 120.920 120.400 -0.001 0.000 3.008 75 D HA 0.131 4.773 4.640 0.004 0.000 0.242 75 D C 0.255 176.563 176.300 0.014 0.000 1.222 75 D CA 0.228 54.231 54.000 0.005 0.000 0.883 75 D CB 0.211 41.011 40.800 -0.000 0.000 1.110 75 D HN 0.568 nan 8.370 nan 0.000 0.455 76 Q N -0.428 119.388 119.800 0.027 0.000 1.921 76 Q HA 0.066 4.408 4.340 0.004 0.000 0.192 76 Q C -0.582 175.456 176.000 0.063 0.000 0.755 76 Q CA -0.165 55.662 55.803 0.039 0.000 0.904 76 Q CB 1.279 30.041 28.738 0.040 0.000 1.222 76 Q HN 0.145 nan 8.270 nan 0.000 0.417 77 E N 1.055 121.296 120.200 0.068 0.000 2.220 77 E HA 0.248 4.600 4.350 0.004 0.000 0.256 77 E C -2.241 174.399 176.600 0.067 0.000 0.881 77 E CA -1.731 54.734 56.400 0.109 0.000 0.766 77 E CB 2.120 31.915 29.700 0.160 0.000 1.187 77 E HN -0.073 nan 8.360 nan 0.000 0.419 78 P HA -0.175 nan 4.420 nan 0.000 0.212 78 P C 1.224 178.515 177.300 -0.015 0.000 0.907 78 P CA 1.389 64.485 63.100 -0.007 0.000 0.993 78 P CB 0.109 31.784 31.700 -0.042 0.000 0.646 79 G N -0.673 108.095 108.800 -0.053 0.000 2.687 79 G HA2 -0.124 3.838 3.960 0.004 0.000 0.209 79 G HA3 -0.124 3.838 3.960 0.004 0.000 0.209 79 G C 0.380 175.276 174.900 -0.005 0.000 1.146 79 G CA 0.489 45.563 45.100 -0.044 0.000 0.787 79 G HN 0.521 nan 8.290 nan 0.000 0.532 80 S N -0.955 114.760 115.700 0.025 0.000 2.568 80 S HA 0.366 4.839 4.470 0.004 0.000 0.282 80 S C -0.193 174.418 174.600 0.018 0.000 1.338 80 S CA -0.205 58.020 58.200 0.041 0.000 1.045 80 S CB 1.392 64.626 63.200 0.057 0.000 0.873 80 S HN 0.357 nan 8.310 nan 0.000 0.516 81 Q N 1.636 121.445 119.800 0.016 0.000 2.295 81 Q HA 0.293 4.635 4.340 0.004 0.000 0.259 81 Q C -1.073 174.927 176.000 -0.000 0.000 0.966 81 Q CA -0.444 55.362 55.803 0.005 0.000 0.763 81 Q CB 1.751 30.492 28.738 0.005 0.000 1.283 81 Q HN 0.684 nan 8.270 nan 0.000 0.445 82 M N 3.698 123.293 119.600 -0.007 0.000 3.213 82 M HA 0.127 4.609 4.480 0.004 0.000 0.275 82 M C 0.190 176.485 176.300 -0.008 0.000 1.424 82 M CA -0.098 55.194 55.300 -0.013 0.000 1.561 82 M CB -0.923 31.665 32.600 -0.019 0.000 1.109 82 M HN 0.434 nan 8.290 nan 0.000 0.552 83 V N 0.524 120.435 119.914 -0.005 0.000 3.546 83 V HA 0.414 4.536 4.120 0.004 0.000 0.296 83 V C 0.204 176.299 176.094 0.002 0.000 1.082 83 V CA -0.385 61.912 62.300 -0.005 0.000 1.086 83 V CB 0.901 32.720 31.823 -0.007 0.000 1.174 83 V HN 0.704 nan 8.190 nan 0.000 0.464 84 E N 0.024 120.225 120.200 0.001 0.000 2.369 84 E HA 0.821 5.173 4.350 0.004 0.000 0.270 84 E C -0.746 175.862 176.600 0.013 0.000 0.909 84 E CA -0.645 55.763 56.400 0.014 0.000 0.775 84 E CB 2.226 31.927 29.700 0.002 0.000 1.270 84 E HN 1.224 nan 8.360 nan 0.000 0.445 85 A N 0.314 123.164 122.820 0.050 0.000 2.610 85 A HA 0.593 4.915 4.320 0.004 0.000 0.291 85 A C -0.373 177.261 177.584 0.083 0.000 1.086 85 A CA -0.171 51.898 52.037 0.053 0.000 0.677 85 A CB 1.340 20.375 19.000 0.058 0.000 1.278 85 A HN 0.628 nan 8.150 nan 0.000 0.414 86 S N -0.381 115.346 115.700 0.044 0.000 2.560 86 S HA 0.237 4.709 4.470 0.004 0.000 0.281 86 S C 0.059 174.674 174.600 0.024 0.000 1.075 86 S CA 0.106 58.299 58.200 -0.011 0.000 1.295 86 S CB -0.356 62.814 63.200 -0.050 0.000 1.156 86 S HN 1.028 nan 8.310 nan 0.000 0.627 87 L N 4.089 125.336 121.223 0.040 0.000 2.283 87 L HA 0.566 4.908 4.340 0.004 0.000 0.287 87 L C -0.987 175.977 176.870 0.156 0.000 1.073 87 L CA -0.032 54.850 54.840 0.070 0.000 0.822 87 L CB 0.842 42.909 42.059 0.012 0.000 1.186 87 L HN 0.413 nan 8.230 nan 0.000 0.436 88 S N 3.864 119.704 115.700 0.233 0.000 2.503 88 S HA 0.659 5.131 4.470 0.004 0.000 0.301 88 S C -0.555 174.258 174.600 0.355 0.000 1.087 88 S CA -0.800 57.589 58.200 0.315 0.000 1.042 88 S CB 2.198 65.613 63.200 0.359 0.000 1.043 88 S HN 0.323 nan 8.310 nan 0.000 0.489 89 V N 3.098 123.222 119.914 0.351 0.000 2.349 89 V HA 0.389 4.511 4.120 0.004 0.000 0.284 89 V C 0.209 176.552 176.094 0.414 0.000 1.014 89 V CA -0.700 61.806 62.300 0.344 0.000 0.826 89 V CB 0.809 32.787 31.823 0.259 0.000 1.009 89 V HN 0.802 nan 8.190 nan 0.000 0.431 90 R N 2.047 122.747 120.500 0.333 0.000 2.582 90 R HA 0.306 4.649 4.340 0.004 0.000 0.271 90 R C 0.201 176.607 176.300 0.176 0.000 1.078 90 R CA -0.716 55.507 56.100 0.206 0.000 1.127 90 R CB 0.697 31.045 30.300 0.079 0.000 1.038 90 R HN 0.712 nan 8.270 nan 0.000 0.500 91 H N 3.381 122.340 119.070 -0.185 0.000 2.848 91 H HA 0.021 4.579 4.556 0.004 0.000 0.341 91 H C -1.654 173.576 175.328 -0.163 0.000 1.060 91 H CA -1.638 54.102 56.048 -0.513 0.000 1.444 91 H CB 1.278 30.472 29.762 -0.946 0.000 1.446 91 H HN 0.315 nan 8.280 nan 0.000 0.583 92 P HA -0.220 nan 4.420 nan 0.000 0.219 92 P C 0.589 177.951 177.300 0.104 0.000 1.161 92 P CA 1.633 64.678 63.100 -0.091 0.000 0.909 92 P CB 0.343 31.925 31.700 -0.196 0.000 0.793 93 E N -2.341 118.061 120.200 0.337 0.000 2.437 93 E HA 0.006 4.358 4.350 0.004 0.000 0.189 93 E C 0.274 176.931 176.600 0.096 0.000 1.054 93 E CA -0.469 56.039 56.400 0.180 0.000 0.874 93 E CB -0.852 28.946 29.700 0.164 0.000 1.011 93 E HN 0.377 nan 8.360 nan 0.000 0.474 94 Y N 2.647 122.957 120.300 0.017 0.000 2.805 94 Y HA -0.144 4.407 4.550 0.003 0.000 0.337 94 Y C 1.226 177.081 175.900 -0.076 0.000 1.252 94 Y CA 0.226 58.284 58.100 -0.071 0.000 1.515 94 Y CB 0.201 38.634 38.460 -0.045 0.000 1.305 94 Y HN 0.141 nan 8.280 nan 0.000 0.600 95 N N 2.660 120.830 118.700 -0.884 0.000 2.778 95 N HA -0.253 4.489 4.740 0.004 0.000 0.249 95 N C -1.197 174.068 175.510 -0.408 0.000 1.069 95 N CA 1.010 53.585 53.050 -0.792 0.000 0.831 95 N CB -0.408 37.412 38.487 -1.111 0.000 1.142 95 N HN 0.651 nan 8.380 nan 0.000 0.573 96 R N 0.265 120.583 120.500 -0.303 0.000 2.472 96 R HA 0.391 4.733 4.340 0.004 0.000 0.294 96 R C -2.500 173.635 176.300 -0.275 0.000 1.243 96 R CA -1.156 54.808 56.100 -0.227 0.000 1.023 96 R CB 1.714 31.922 30.300 -0.153 0.000 1.157 96 R HN 0.097 nan 8.270 nan 0.000 0.530 97 P HA 0.047 nan 4.420 nan 0.000 0.274 97 P C -0.086 177.058 177.300 -0.260 0.000 1.260 97 P CA -0.857 62.090 63.100 -0.255 0.000 0.793 97 P CB 0.516 32.079 31.700 -0.229 0.000 1.048 98 L N 2.013 123.109 121.223 -0.212 0.000 2.640 98 L HA -0.093 4.249 4.340 0.004 0.000 0.280 98 L C 0.728 177.441 176.870 -0.262 0.000 1.229 98 L CA 0.913 55.613 54.840 -0.233 0.000 0.919 98 L CB -1.240 40.709 42.059 -0.184 0.000 1.168 98 L HN 0.399 nan 8.230 nan 0.000 0.496 99 L N 2.157 123.194 121.223 -0.310 0.000 5.198 99 L HA -0.300 4.042 4.340 0.004 0.000 0.414 99 L C 0.967 177.776 176.870 -0.102 0.000 0.922 99 L CA 0.741 55.414 54.840 -0.279 0.000 1.585 99 L CB -2.030 39.725 42.059 -0.507 0.000 1.671 99 L HN 0.880 nan 8.230 nan 0.000 0.621 100 A N 0.190 122.920 122.820 -0.150 0.000 2.296 100 A HA 0.506 4.828 4.320 0.004 0.000 0.264 100 A C 1.011 178.598 177.584 0.005 0.000 1.097 100 A CA 0.774 52.766 52.037 -0.077 0.000 0.811 100 A CB -0.051 18.739 19.000 -0.350 0.000 1.072 100 A HN 0.543 nan 8.150 nan 0.000 0.495 101 N N -0.274 118.460 118.700 0.056 0.000 2.714 101 N HA -0.165 4.577 4.740 0.004 0.000 0.252 101 N C -0.592 174.878 175.510 -0.068 0.000 1.014 101 N CA 1.027 54.007 53.050 -0.118 0.000 0.735 101 N CB -0.782 37.533 38.487 -0.286 0.000 0.924 101 N HN 0.677 nan 8.380 nan 0.000 0.540 102 D N 1.049 121.487 120.400 0.063 0.000 2.982 102 D HA 0.115 4.757 4.640 0.004 0.000 0.238 102 D C -0.105 176.133 176.300 -0.104 0.000 1.168 102 D CA -0.053 54.008 54.000 0.101 0.000 0.947 102 D CB -0.280 40.674 40.800 0.257 0.000 1.147 102 D HN 0.584 nan 8.370 nan 0.000 0.450 103 L N -2.073 118.983 121.223 -0.278 0.000 2.341 103 L HA 0.733 5.075 4.340 0.004 0.000 0.267 103 L C -0.744 176.044 176.870 -0.137 0.000 1.009 103 L CA -1.114 53.596 54.840 -0.216 0.000 0.819 103 L CB 2.317 44.196 42.059 -0.300 0.000 1.323 103 L HN -0.082 nan 8.230 nan 0.000 0.425 104 M N 3.236 122.847 119.600 0.020 0.000 2.322 104 M HA 0.507 4.989 4.480 0.004 0.000 0.286 104 M C -2.306 174.115 176.300 0.202 0.000 1.111 104 M CA -0.481 54.918 55.300 0.165 0.000 0.941 104 M CB 2.439 35.103 32.600 0.106 0.000 1.671 104 M HN 0.746 nan 8.290 nan 0.000 0.470 105 L N 5.457 126.847 121.223 0.278 0.000 2.275 105 L HA 0.545 4.887 4.340 0.004 0.000 0.288 105 L C -0.740 176.307 176.870 0.295 0.000 1.046 105 L CA -0.489 54.468 54.840 0.195 0.000 0.805 105 L CB 1.499 43.518 42.059 -0.067 0.000 1.193 105 L HN 0.672 nan 8.230 nan 0.000 0.426 106 I N 3.940 124.655 120.570 0.241 0.000 2.339 106 I HA 0.259 4.431 4.170 0.004 0.000 0.290 106 I C 0.013 176.212 176.117 0.136 0.000 0.994 106 I CA -0.599 60.768 61.300 0.110 0.000 1.191 106 I CB 1.612 39.488 38.000 -0.207 0.000 1.343 106 I HN 0.522 nan 8.210 nan 0.000 0.458 107 K N 7.373 127.696 120.400 -0.129 0.000 2.262 107 K HA 0.469 4.792 4.320 0.004 0.000 0.282 107 K C -0.758 175.594 176.600 -0.412 0.000 1.066 107 K CA -0.536 55.268 56.287 -0.805 0.000 0.901 107 K CB 0.731 32.511 32.500 -1.201 0.000 1.089 107 K HN 0.519 nan 8.250 nan 0.000 0.476 108 L N 4.065 125.063 121.223 -0.375 0.000 2.439 108 L HA 0.021 4.364 4.340 0.004 0.000 0.269 108 L C 1.209 177.966 176.870 -0.189 0.000 1.179 108 L CA -0.506 54.219 54.840 -0.191 0.000 0.828 108 L CB 0.586 42.568 42.059 -0.128 0.000 1.106 108 L HN 0.758 nan 8.230 nan 0.000 0.467 109 D N 0.939 121.275 120.400 -0.108 0.000 2.088 109 D HA -0.154 4.489 4.640 0.004 0.000 0.191 109 D C 0.691 176.937 176.300 -0.090 0.000 0.992 109 D CA 1.463 55.408 54.000 -0.091 0.000 0.831 109 D CB 0.207 40.975 40.800 -0.054 0.000 0.973 109 D HN 0.599 nan 8.370 nan 0.000 0.447 110 E N 0.783 120.943 120.200 -0.067 0.000 2.145 110 E HA 0.239 4.592 4.350 0.004 0.000 0.270 110 E C -0.676 175.895 176.600 -0.048 0.000 0.906 110 E CA -0.355 56.014 56.400 -0.052 0.000 0.761 110 E CB 1.293 30.973 29.700 -0.033 0.000 1.116 110 E HN -0.092 nan 8.360 nan 0.000 0.408 111 S N 3.408 119.082 115.700 -0.043 0.000 2.573 111 S HA 0.019 4.491 4.470 0.004 0.000 0.297 111 S C 0.324 174.923 174.600 -0.002 0.000 1.280 111 S CA -0.259 57.933 58.200 -0.013 0.000 1.061 111 S CB 0.098 63.305 63.200 0.012 0.000 0.812 111 S HN 0.448 nan 8.310 nan 0.000 0.500 112 V N 3.086 123.007 119.914 0.012 0.000 2.973 112 V HA 0.714 4.836 4.120 0.004 0.000 0.314 112 V C 0.215 176.313 176.094 0.006 0.000 1.066 112 V CA -0.856 61.450 62.300 0.009 0.000 1.021 112 V CB 1.488 33.322 31.823 0.018 0.000 1.076 112 V HN 0.805 nan 8.190 nan 0.000 0.462 113 S N 1.572 117.272 115.700 0.001 0.000 2.420 113 S HA 0.319 4.792 4.470 0.004 0.000 0.313 113 S C -0.126 174.472 174.600 -0.003 0.000 1.079 113 S CA -0.457 57.740 58.200 -0.004 0.000 1.104 113 S CB 0.285 63.481 63.200 -0.007 0.000 0.969 113 S HN 0.861 nan 8.310 nan 0.000 0.471 114 E N 2.803 123.001 120.200 -0.003 0.000 2.562 114 E HA -0.010 4.342 4.350 0.004 0.000 0.241 114 E C 0.733 177.330 176.600 -0.006 0.000 1.136 114 E CA -0.044 56.357 56.400 0.002 0.000 0.952 114 E CB 0.126 29.828 29.700 0.002 0.000 0.975 114 E HN 0.607 nan 8.360 nan 0.000 0.494 115 S N 2.283 117.977 115.700 -0.010 0.000 2.566 115 S HA 0.092 4.564 4.470 0.004 0.000 0.277 115 S C 0.991 175.571 174.600 -0.033 0.000 1.150 115 S CA -0.562 57.624 58.200 -0.023 0.000 1.032 115 S CB 1.192 64.375 63.200 -0.029 0.000 1.157 115 S HN 0.463 nan 8.310 nan 0.000 0.507 116 D N 0.407 120.775 120.400 -0.052 0.000 2.123 116 D HA -0.057 4.586 4.640 0.004 0.000 0.200 116 D C 1.668 177.917 176.300 -0.085 0.000 0.976 116 D CA 1.946 55.905 54.000 -0.067 0.000 0.831 116 D CB -0.292 40.456 40.800 -0.086 0.000 0.974 116 D HN 0.772 nan 8.370 nan 0.000 0.469 117 T N -1.924 112.568 114.554 -0.104 0.000 3.105 117 T HA 0.331 4.683 4.350 0.004 0.000 0.253 117 T C 0.863 175.552 174.700 -0.018 0.000 1.047 117 T CA -0.278 61.769 62.100 -0.088 0.000 0.944 117 T CB 0.227 68.963 68.868 -0.220 0.000 1.016 117 T HN 0.000 nan 8.240 nan 0.000 0.544 118 I N 1.465 122.021 120.570 -0.024 0.000 2.542 118 I HA 0.472 4.645 4.170 0.004 0.000 0.278 118 I C -0.504 175.620 176.117 0.012 0.000 1.069 118 I CA -0.748 60.552 61.300 -0.001 0.000 1.100 118 I CB 1.610 39.620 38.000 0.015 0.000 1.204 118 I HN 0.060 nan 8.210 nan 0.000 0.470 119 R N 3.489 124.004 120.500 0.026 0.000 2.807 119 R HA 0.656 4.998 4.340 0.004 0.000 0.276 119 R C -0.310 176.093 176.300 0.172 0.000 0.979 119 R CA -0.405 55.742 56.100 0.078 0.000 0.928 119 R CB 2.262 32.608 30.300 0.076 0.000 1.191 119 R HN 0.632 nan 8.270 nan 0.000 0.471 120 S N 3.074 118.871 115.700 0.162 0.000 2.632 120 S HA 0.467 4.939 4.470 0.004 0.000 0.271 120 S C 0.045 174.778 174.600 0.222 0.000 1.260 120 S CA -0.779 57.543 58.200 0.204 0.000 1.010 120 S CB 1.031 64.308 63.200 0.128 0.000 0.965 120 S HN 0.584 nan 8.310 nan 0.000 0.534 121 I N 1.176 121.843 120.570 0.161 0.000 2.846 121 I HA 0.563 4.736 4.170 0.004 0.000 0.307 121 I C -0.399 175.660 176.117 -0.096 0.000 1.053 121 I CA -0.629 60.635 61.300 -0.060 0.000 1.050 121 I CB 2.235 39.955 38.000 -0.467 0.000 1.239 121 I HN 0.963 nan 8.210 nan 0.000 0.439 122 S N 6.029 121.631 115.700 -0.165 0.000 2.617 122 S HA 0.610 5.082 4.470 0.004 0.000 0.283 122 S C -0.415 174.180 174.600 -0.010 0.000 1.189 122 S CA -0.780 57.378 58.200 -0.071 0.000 1.036 122 S CB 1.429 64.592 63.200 -0.063 0.000 1.014 122 S HN 0.468 nan 8.310 nan 0.000 0.522 123 I N 1.967 122.579 120.570 0.071 0.000 2.371 123 I HA 0.376 4.548 4.170 0.004 0.000 0.290 123 I C 0.846 177.060 176.117 0.162 0.000 1.028 123 I CA -0.572 60.786 61.300 0.097 0.000 1.345 123 I CB 0.936 38.986 38.000 0.084 0.000 1.407 123 I HN 0.877 nan 8.210 nan 0.000 0.501 124 A N 5.361 128.264 122.820 0.139 0.000 2.565 124 A HA 0.290 4.612 4.320 0.004 0.000 0.237 124 A C 0.564 178.106 177.584 -0.071 0.000 1.053 124 A CA 0.041 52.062 52.037 -0.027 0.000 0.755 124 A CB 0.008 18.937 19.000 -0.118 0.000 0.980 124 A HN 0.819 nan 8.150 nan 0.000 0.506 128 c N 2.144 120.636 118.600 -0.179 0.000 2.405 128 c HA 0.511 5.083 4.570 0.004 0.000 0.365 128 c C -1.994 171.942 174.090 -0.258 0.000 1.233 128 c CA -0.954 55.243 56.329 -0.220 0.000 2.230 128 c CB -0.092 42.309 42.510 -0.180 0.000 2.443 128 c HN 0.592 nan 8.230 nan 0.000 0.556 129 P HA 0.059 nan 4.420 nan 0.000 0.265 129 P C 0.127 177.299 177.300 -0.214 0.000 1.167 129 P CA 0.721 63.582 63.100 -0.399 0.000 0.760 129 P CB 0.284 31.533 31.700 -0.751 0.000 0.783 133 G N 1.212 110.015 108.800 0.005 0.000 2.320 133 G HA2 -0.264 3.698 3.960 0.004 0.000 0.242 133 G HA3 -0.264 3.698 3.960 0.004 0.000 0.242 133 G C 0.476 175.374 174.900 -0.002 0.000 1.033 133 G CA 0.459 45.561 45.100 0.002 0.000 0.620 133 G HN 1.339 nan 8.290 nan 0.000 0.517 134 N N 1.283 119.975 118.700 -0.012 0.000 2.412 134 N HA 0.290 5.032 4.740 0.004 0.000 0.254 134 N C 0.179 175.683 175.510 -0.011 0.000 1.232 134 N CA 1.177 54.216 53.050 -0.019 0.000 0.880 134 N CB 0.919 39.383 38.487 -0.039 0.000 1.076 134 N HN 0.422 nan 8.380 nan 0.000 0.458 135 S N 2.460 118.156 115.700 -0.008 0.000 2.541 135 S HA 0.587 5.059 4.470 0.004 0.000 0.283 135 S C -0.377 174.217 174.600 -0.009 0.000 1.196 135 S CA -0.482 57.716 58.200 -0.004 0.000 1.062 135 S CB 0.298 63.499 63.200 0.001 0.000 1.009 135 S HN 0.581 nan 8.310 nan 0.000 0.502 136 c N 3.132 121.724 118.600 -0.013 0.000 3.318 136 c HA 0.787 5.359 4.570 0.004 0.000 0.329 136 c C -0.746 173.333 174.090 -0.017 0.000 1.449 136 c CA -0.944 55.372 56.329 -0.022 0.000 1.397 136 c CB 1.090 43.571 42.510 -0.047 0.000 1.810 136 c HN 0.953 nan 8.230 nan 0.000 0.449 137 L N 1.270 122.486 121.223 -0.012 0.000 2.388 137 L HA 0.976 5.318 4.340 0.004 0.000 0.264 137 L C -0.900 175.974 176.870 0.007 0.000 0.998 137 L CA -0.242 54.603 54.840 0.008 0.000 0.817 137 L CB 1.840 43.923 42.059 0.040 0.000 1.338 137 L HN 0.735 nan 8.230 nan 0.000 0.414 138 V N 2.582 122.509 119.914 0.021 0.000 2.925 138 V HA 0.960 5.083 4.120 0.004 0.000 0.311 138 V C -1.149 174.966 176.094 0.034 0.000 1.104 138 V CA 0.534 62.861 62.300 0.045 0.000 0.954 138 V CB 2.361 34.230 31.823 0.076 0.000 1.022 138 V HN 1.119 nan 8.190 nan 0.000 0.427 139 S N 3.306 119.021 115.700 0.025 0.000 2.564 139 S HA 1.058 5.530 4.470 0.004 0.000 0.274 139 S C -0.253 174.276 174.600 -0.119 0.000 1.124 139 S CA -0.189 57.969 58.200 -0.071 0.000 0.869 139 S CB 1.641 64.779 63.200 -0.102 0.000 1.105 139 S HN 2.362 nan 8.310 nan 0.000 0.472 140 G N -0.192 108.453 108.800 -0.259 0.000 2.328 140 G HA2 0.402 4.364 3.960 0.004 0.000 0.295 140 G HA3 0.402 4.364 3.960 0.004 0.000 0.295 140 G C -1.222 173.515 174.900 -0.272 0.000 1.413 140 G CA -0.818 44.139 45.100 -0.239 0.000 0.817 140 G HN 0.655 nan 8.290 nan 0.000 0.546 141 W N 1.154 122.440 121.300 -0.024 0.000 3.223 141 W HA 0.358 5.019 4.660 0.002 0.000 0.389 141 W C 1.160 177.672 176.519 -0.011 0.000 1.118 141 W CA -0.104 57.221 57.345 -0.034 0.000 1.902 141 W CB 0.742 30.171 29.460 -0.052 0.000 1.094 141 W HN 0.795 nan 8.180 nan 0.000 0.666 142 G N 0.966 109.870 108.800 0.173 0.000 2.683 142 G HA2 0.264 4.226 3.960 0.004 0.000 0.260 142 G HA3 0.264 4.226 3.960 0.004 0.000 0.260 142 G C -0.277 174.682 174.900 0.098 0.000 1.238 142 G CA -0.621 44.557 45.100 0.130 0.000 0.934 142 G HN -0.118 nan 8.290 nan 0.000 0.534 143 L N -0.636 120.637 121.223 0.084 0.000 2.529 143 L HA 0.078 4.420 4.340 0.004 0.000 0.287 143 L C 0.865 177.766 176.870 0.052 0.000 1.241 143 L CA 0.667 55.547 54.840 0.066 0.000 0.857 143 L CB 0.154 42.250 42.059 0.060 0.000 1.113 143 L HN 0.264 nan 8.230 nan 0.000 0.504 144 L N 1.719 122.969 121.223 0.044 0.000 2.416 144 L HA 0.426 4.768 4.340 0.004 0.000 0.263 144 L C 1.540 178.429 176.870 0.031 0.000 1.065 144 L CA -0.454 54.406 54.840 0.033 0.000 0.798 144 L CB 0.630 42.707 42.059 0.029 0.000 1.267 144 L HN 0.772 nan 8.230 nan 0.000 0.467 145 A N 0.764 123.600 122.820 0.026 0.000 2.032 145 A HA -0.217 4.106 4.320 0.004 0.000 0.221 145 A C 1.472 179.070 177.584 0.024 0.000 1.165 145 A CA 2.195 54.247 52.037 0.025 0.000 0.645 145 A CB -1.046 17.967 19.000 0.021 0.000 0.807 145 A HN 0.928 nan 8.150 nan 0.000 0.453 146 N N -0.917 117.798 118.700 0.024 0.000 2.383 146 N HA 0.373 5.116 4.740 0.004 0.000 0.192 146 N C 0.868 176.393 175.510 0.026 0.000 1.141 146 N CA 0.811 53.875 53.050 0.023 0.000 0.851 146 N CB -0.427 38.073 38.487 0.021 0.000 0.976 146 N HN 0.834 nan 8.380 nan 0.000 0.465 151 M N 4.023 123.654 119.600 0.051 0.000 2.211 151 M HA 0.339 4.822 4.480 0.004 0.000 0.356 151 M C -1.735 174.606 176.300 0.068 0.000 1.216 151 M CA -1.973 53.368 55.300 0.068 0.000 1.134 151 M CB 0.450 33.090 32.600 0.067 0.000 1.564 151 M HN 0.275 nan 8.290 nan 0.000 0.463 152 P HA 0.245 nan 4.420 nan 0.000 0.276 152 P C 0.310 177.672 177.300 0.103 0.000 1.252 152 P CA -0.117 63.028 63.100 0.076 0.000 0.802 152 P CB 0.446 32.179 31.700 0.056 0.000 1.035 153 T N -2.481 112.115 114.554 0.070 0.000 3.044 153 T HA 0.159 4.512 4.350 0.004 0.000 0.255 153 T C 1.033 175.784 174.700 0.084 0.000 1.073 153 T CA 0.396 62.536 62.100 0.067 0.000 1.125 153 T CB -0.506 68.386 68.868 0.040 0.000 0.908 153 T HN 0.414 nan 8.240 nan 0.000 0.480 154 V N -1.102 118.823 119.914 0.018 0.000 3.126 154 V HA 0.763 4.885 4.120 0.004 0.000 0.314 154 V C -0.290 175.615 176.094 -0.316 0.000 1.138 154 V CA -1.967 60.232 62.300 -0.169 0.000 1.034 154 V CB 1.391 32.951 31.823 -0.439 0.000 1.075 154 V HN 0.172 nan 8.190 nan 0.000 0.442 155 L N 2.547 123.354 121.223 -0.695 0.000 2.499 155 L HA 0.318 4.660 4.340 0.004 0.000 0.273 155 L C 0.192 176.732 176.870 -0.551 0.000 1.195 155 L CA 0.922 55.124 54.840 -1.064 0.000 0.882 155 L CB -0.044 41.395 42.059 -1.034 0.000 1.133 155 L HN 0.813 nan 8.230 nan 0.000 0.483 156 Q N 4.044 123.569 119.800 -0.459 0.000 2.214 156 Q HA 0.421 4.763 4.340 0.004 0.000 0.251 156 Q C -0.971 174.922 176.000 -0.177 0.000 0.936 156 Q CA -0.277 55.392 55.803 -0.224 0.000 0.894 156 Q CB 1.810 30.464 28.738 -0.141 0.000 1.252 156 Q HN 0.737 nan 8.270 nan 0.000 0.448 157 c N 1.109 119.652 118.600 -0.094 0.000 2.547 157 c HA 0.849 5.421 4.570 0.004 0.000 0.313 157 c C -0.367 173.712 174.090 -0.019 0.000 1.191 157 c CA -0.595 55.704 56.329 -0.050 0.000 1.474 157 c CB 1.772 44.261 42.510 -0.035 0.000 2.081 157 c HN 0.637 nan 8.230 nan 0.000 0.476 158 V N 3.643 123.556 119.914 -0.001 0.000 3.204 158 V HA 0.538 4.660 4.120 0.004 0.000 0.298 158 V C -1.521 174.582 176.094 0.015 0.000 1.328 158 V CA -0.474 61.832 62.300 0.009 0.000 1.035 158 V CB 2.706 34.539 31.823 0.017 0.000 1.095 158 V HN 0.981 nan 8.190 nan 0.000 0.442 159 N N 1.712 120.421 118.700 0.015 0.000 2.399 159 N HA 0.799 5.542 4.740 0.004 0.000 0.295 159 N C -1.091 174.429 175.510 0.015 0.000 1.048 159 N CA -0.328 52.729 53.050 0.012 0.000 0.886 159 N CB 2.060 40.554 38.487 0.012 0.000 1.185 159 N HN 0.731 nan 8.380 nan 0.000 0.487 160 V N -1.302 118.616 119.914 0.007 0.000 2.971 160 V HA 0.731 4.853 4.120 0.004 0.000 0.309 160 V C -0.447 175.652 176.094 0.008 0.000 1.130 160 V CA -0.836 61.474 62.300 0.016 0.000 0.964 160 V CB 1.860 33.701 31.823 0.031 0.000 1.029 160 V HN 0.531 nan 8.190 nan 0.000 0.427 161 S N 1.645 117.359 115.700 0.023 0.000 2.565 161 S HA 0.691 5.163 4.470 0.004 0.000 0.290 161 S C -0.084 174.544 174.600 0.046 0.000 1.150 161 S CA -0.629 57.585 58.200 0.023 0.000 1.058 161 S CB 1.756 64.968 63.200 0.020 0.000 1.032 161 S HN 0.844 nan 8.310 nan 0.000 0.510 162 V N 2.897 122.841 119.914 0.050 0.000 2.673 162 V HA 0.096 4.218 4.120 0.004 0.000 0.303 162 V C 0.254 176.399 176.094 0.085 0.000 1.046 162 V CA -0.060 62.299 62.300 0.099 0.000 1.126 162 V CB 0.484 32.344 31.823 0.061 0.000 0.934 162 V HN 0.640 nan 8.190 nan 0.000 0.487 163 V N 4.476 124.459 119.914 0.114 0.000 2.716 163 V HA 0.395 4.518 4.120 0.004 0.000 0.304 163 V C 0.528 176.664 176.094 0.069 0.000 1.053 163 V CA -0.463 61.885 62.300 0.080 0.000 0.984 163 V CB 2.054 33.930 31.823 0.088 0.000 1.021 163 V HN 1.066 nan 8.190 nan 0.000 0.467 164 S N 1.490 117.211 115.700 0.034 0.000 2.579 164 S HA 0.106 4.578 4.470 0.004 0.000 0.275 164 S C 1.006 175.604 174.600 -0.003 0.000 1.345 164 S CA 0.132 58.340 58.200 0.014 0.000 1.031 164 S CB 0.762 63.959 63.200 -0.004 0.000 0.892 164 S HN 0.850 nan 8.310 nan 0.000 0.529 165 E N 0.856 121.046 120.200 -0.017 0.000 2.085 165 E HA -0.257 4.095 4.350 0.004 0.000 0.194 165 E C 1.903 178.413 176.600 -0.150 0.000 0.994 165 E CA 1.580 57.936 56.400 -0.073 0.000 0.801 165 E CB -0.195 29.481 29.700 -0.040 0.000 0.743 165 E HN 0.905 nan 8.360 nan 0.000 0.453 166 E N -0.108 120.037 120.200 -0.091 0.000 2.012 166 E HA -0.212 4.140 4.350 0.004 0.000 0.197 166 E C 2.141 178.686 176.600 -0.091 0.000 1.007 166 E CA 1.892 58.237 56.400 -0.091 0.000 0.816 166 E CB -0.043 29.626 29.700 -0.051 0.000 0.762 166 E HN 0.158 nan 8.360 nan 0.000 0.451 167 V N 1.101 120.984 119.914 -0.052 0.000 2.252 167 V HA -0.378 3.744 4.120 0.004 0.000 0.249 167 V C 2.707 178.782 176.094 -0.032 0.000 1.056 167 V CA 1.870 64.151 62.300 -0.031 0.000 1.022 167 V CB -0.791 31.029 31.823 -0.004 0.000 0.641 167 V HN 0.647 nan 8.190 nan 0.000 0.445 168 c N 0.984 119.560 118.600 -0.040 0.000 2.367 168 c HA -0.225 4.348 4.570 0.004 0.000 0.276 168 c C 3.392 177.398 174.090 -0.140 0.000 1.195 168 c CA 2.105 58.426 56.329 -0.013 0.000 1.756 168 c CB -1.138 41.359 42.510 -0.021 0.000 2.046 168 c HN 0.807 nan 8.230 nan 0.000 0.453 169 S N 0.010 115.394 115.700 -0.527 0.000 2.399 169 S HA -0.156 4.317 4.470 0.004 0.000 0.231 169 S C 1.752 176.287 174.600 -0.109 0.000 1.022 169 S CA 1.548 59.393 58.200 -0.591 0.000 0.983 169 S CB -0.520 62.228 63.200 -0.753 0.000 0.803 169 S HN 0.774 nan 8.310 nan 0.000 0.480 170 K N 0.881 121.235 120.400 -0.078 0.000 2.076 170 K HA 0.244 4.566 4.320 0.004 0.000 0.204 170 K C 2.088 178.688 176.600 -0.001 0.000 1.051 170 K CA 0.866 57.140 56.287 -0.021 0.000 0.949 170 K CB -0.388 32.094 32.500 -0.030 0.000 0.726 170 K HN 0.283 nan 8.250 nan 0.000 0.443 171 L N -0.118 121.102 121.223 -0.006 0.000 2.265 171 L HA -0.173 4.169 4.340 0.004 0.000 0.215 171 L C 1.086 177.877 176.870 -0.132 0.000 1.117 171 L CA 1.296 56.093 54.840 -0.072 0.000 0.782 171 L CB 0.063 42.078 42.059 -0.074 0.000 0.914 171 L HN 0.249 nan 8.230 nan 0.000 0.441 172 Y N -2.054 118.287 120.300 0.068 0.000 2.588 172 Y HA 0.144 4.697 4.550 0.004 0.000 0.247 172 Y C 0.628 176.627 175.900 0.165 0.000 1.157 172 Y CA -1.117 57.069 58.100 0.143 0.000 1.215 172 Y CB 0.339 38.933 38.460 0.222 0.000 1.245 172 Y HN 0.000 nan 8.280 nan 0.000 0.534 173 D N 2.458 122.992 120.400 0.224 0.000 2.506 173 D HA -0.031 4.611 4.640 0.004 0.000 0.234 173 D C -1.666 174.715 176.300 0.135 0.000 1.143 173 D CA -0.494 53.613 54.000 0.179 0.000 0.871 173 D CB 1.416 42.277 40.800 0.102 0.000 1.190 173 D HN 0.143 nan 8.370 nan 0.000 0.459 174 P HA 0.145 nan 4.420 nan 0.000 0.266 174 P C 1.342 178.727 177.300 0.142 0.000 1.381 174 P CA -0.048 63.127 63.100 0.126 0.000 0.940 174 P CB 0.351 32.095 31.700 0.073 0.000 1.435 175 L N -1.111 120.216 121.223 0.173 0.000 2.478 175 L HA 0.026 4.368 4.340 0.004 0.000 0.223 175 L C 1.212 178.215 176.870 0.222 0.000 1.140 175 L CA 0.094 55.026 54.840 0.153 0.000 0.842 175 L CB -0.548 41.605 42.059 0.158 0.000 0.953 175 L HN 0.031 nan 8.230 nan 0.000 0.452 176 Y N 0.595 121.015 120.300 0.200 0.000 2.511 176 Y HA 0.159 4.711 4.550 0.003 0.000 0.332 176 Y C 0.086 176.109 175.900 0.204 0.000 1.177 176 Y CA -0.249 57.967 58.100 0.193 0.000 1.422 176 Y CB 0.330 38.895 38.460 0.173 0.000 1.271 176 Y HN 0.049 nan 8.280 nan 0.000 0.550 177 H N 5.598 124.121 119.070 -0.911 0.000 2.946 177 H HA 0.405 4.963 4.556 0.004 0.000 0.365 177 H C -2.438 172.373 175.328 -0.861 0.000 1.197 177 H CA -2.527 53.117 56.048 -0.674 0.000 1.131 177 H CB 2.495 32.097 29.762 -0.268 0.000 1.849 177 H HN 0.362 nan 8.280 nan 0.000 0.555 178 P HA -0.060 nan 4.420 nan 0.000 0.228 178 P C 0.191 177.249 177.300 -0.403 0.000 1.151 178 P CA 1.471 64.200 63.100 -0.618 0.000 0.770 178 P CB 0.197 31.569 31.700 -0.547 0.000 0.786 179 S N -1.693 113.825 115.700 -0.304 0.000 2.679 179 S HA 0.292 4.764 4.470 0.004 0.000 0.233 179 S C 0.540 175.249 174.600 0.183 0.000 0.951 179 S CA -0.339 57.922 58.200 0.101 0.000 0.973 179 S CB -1.092 62.397 63.200 0.481 0.000 0.778 179 S HN 0.072 nan 8.310 nan 0.000 0.477 180 M N -0.360 119.274 119.600 0.057 0.000 2.622 180 M HA 0.850 5.332 4.480 0.004 0.000 0.276 180 M C -1.527 174.920 176.300 0.244 0.000 1.265 180 M CA -1.235 54.123 55.300 0.097 0.000 0.850 180 M CB 1.617 34.198 32.600 -0.032 0.000 1.720 180 M HN 0.138 nan 8.290 nan 0.000 0.465 181 F N -1.372 118.639 119.950 0.101 0.000 2.678 181 F HA 0.826 5.356 4.527 0.005 0.000 0.308 181 F C -1.786 174.085 175.800 0.119 0.000 1.118 181 F CA -1.076 57.012 58.000 0.147 0.000 0.959 181 F CB 0.905 39.972 39.000 0.112 0.000 1.305 181 F HN 0.758 nan 8.300 nan 0.000 0.443 182 c N 2.407 121.043 118.600 0.061 0.000 2.370 182 c HA 0.978 5.551 4.570 0.004 0.000 0.354 182 c C 0.195 174.372 174.090 0.145 0.000 1.218 182 c CA 0.054 56.395 56.329 0.020 0.000 2.154 182 c CB 0.525 43.086 42.510 0.086 0.000 2.391 182 c HN 1.105 nan 8.230 nan 0.000 0.540 183 A N 2.033 124.949 122.820 0.162 0.000 2.547 183 A HA 0.867 5.190 4.320 0.004 0.000 0.297 183 A C -0.033 177.640 177.584 0.149 0.000 1.056 183 A CA 0.491 52.615 52.037 0.144 0.000 0.688 183 A CB 0.809 19.817 19.000 0.013 0.000 1.282 183 A HN 2.447 nan 8.150 nan 0.000 0.400 184 G N 0.846 109.704 108.800 0.096 0.000 2.488 184 G HA2 0.480 4.443 3.960 0.004 0.000 0.237 184 G HA3 0.480 4.443 3.960 0.004 0.000 0.237 184 G C 1.353 176.298 174.900 0.075 0.000 1.209 184 G CA 1.207 46.357 45.100 0.083 0.000 0.929 184 G HN 2.984 nan 8.290 nan 0.000 0.578 185 G N -0.337 108.505 108.800 0.070 0.000 2.370 185 G HA2 0.292 4.255 3.960 0.004 0.000 0.268 185 G HA3 0.292 4.255 3.960 0.004 0.000 0.268 185 G C 0.851 175.776 174.900 0.041 0.000 1.122 185 G CA 1.352 46.487 45.100 0.058 0.000 0.963 185 G HN 2.890 nan 8.290 nan 0.000 0.500 186 D N -1.554 118.857 120.400 0.018 0.000 3.015 186 D HA -0.364 4.278 4.640 0.004 0.000 0.211 186 D C 0.904 177.216 176.300 0.021 0.000 1.178 186 D CA 2.164 56.175 54.000 0.018 0.000 0.905 186 D CB -1.497 39.314 40.800 0.018 0.000 1.057 186 D HN 1.584 nan 8.370 nan 0.000 0.375 187 Q N -1.387 118.427 119.800 0.024 0.000 2.453 187 Q HA -0.257 4.085 4.340 0.004 0.000 0.294 187 Q C -0.769 175.249 176.000 0.030 0.000 1.295 187 Q CA 1.459 57.278 55.803 0.027 0.000 0.853 187 Q CB -1.096 27.656 28.738 0.023 0.000 1.193 187 Q HN 0.593 nan 8.270 nan 0.000 0.461 188 K N 1.009 121.429 120.400 0.034 0.000 2.211 188 K HA 0.464 4.786 4.320 0.004 0.000 0.275 188 K C -0.392 176.239 176.600 0.052 0.000 1.024 188 K CA -0.407 55.903 56.287 0.037 0.000 0.887 188 K CB 1.289 33.809 32.500 0.033 0.000 1.084 188 K HN 0.126 nan 8.250 nan 0.000 0.463 189 D N 0.391 120.826 120.400 0.057 0.000 2.725 189 D HA 0.165 4.807 4.640 0.004 0.000 0.292 189 D C -0.834 175.512 176.300 0.077 0.000 1.288 189 D CA -0.407 53.640 54.000 0.078 0.000 0.784 189 D CB 1.115 41.954 40.800 0.064 0.000 1.308 189 D HN 0.335 nan 8.370 nan 0.000 0.429 190 S N -0.491 115.264 115.700 0.091 0.000 2.646 190 S HA 0.768 5.240 4.470 0.004 0.000 0.273 190 S C -0.239 174.387 174.600 0.044 0.000 1.168 190 S CA -0.546 57.697 58.200 0.071 0.000 1.013 190 S CB 1.190 64.430 63.200 0.068 0.000 1.098 190 S HN 0.734 nan 8.310 nan 0.000 0.544 191 C N -0.230 119.098 119.300 0.047 0.000 3.216 191 C HA 0.373 4.835 4.460 0.004 0.000 0.346 191 C C -1.491 173.543 174.990 0.073 0.000 1.384 191 C CA -1.026 58.025 59.018 0.054 0.000 1.208 191 C CB 0.284 28.056 27.740 0.054 0.000 1.483 191 C HN 0.989 nan 8.230 nan 0.000 0.453 192 N N 1.007 119.756 118.700 0.080 0.000 2.294 192 N HA 0.388 5.130 4.740 0.004 0.000 0.263 192 N C 0.924 176.503 175.510 0.114 0.000 1.281 192 N CA 2.148 55.260 53.050 0.102 0.000 0.846 192 N CB 0.222 38.764 38.487 0.092 0.000 1.061 192 N HN 1.393 nan 8.380 nan 0.000 0.478 193 G N 1.299 110.182 108.800 0.138 0.000 2.195 193 G HA2 -0.224 3.738 3.960 0.004 0.000 0.224 193 G HA3 -0.224 3.738 3.960 0.004 0.000 0.224 193 G C 0.299 175.281 174.900 0.137 0.000 0.990 193 G CA -0.015 45.170 45.100 0.141 0.000 0.639 193 G HN 0.584 nan 8.290 nan 0.000 0.514 194 D N 0.887 121.359 120.400 0.121 0.000 2.398 194 D HA 0.265 4.907 4.640 0.004 0.000 0.210 194 D C 1.121 177.479 176.300 0.097 0.000 1.094 194 D CA 0.363 54.428 54.000 0.107 0.000 0.839 194 D CB 0.456 41.309 40.800 0.088 0.000 0.963 194 D HN 0.298 nan 8.370 nan 0.000 0.506 195 S N -0.298 115.468 115.700 0.109 0.000 2.558 195 S HA 0.291 4.764 4.470 0.004 0.000 0.291 195 S C 1.595 176.199 174.600 0.007 0.000 1.306 195 S CA 0.892 59.146 58.200 0.090 0.000 1.056 195 S CB 0.860 64.150 63.200 0.150 0.000 0.836 195 S HN 0.487 nan 8.310 nan 0.000 0.504 196 G N 2.248 111.044 108.800 -0.007 0.000 2.212 196 G HA2 -0.221 3.741 3.960 0.004 0.000 0.266 196 G HA3 -0.221 3.741 3.960 0.004 0.000 0.266 196 G C 0.489 175.423 174.900 0.058 0.000 0.978 196 G CA 0.084 45.179 45.100 -0.009 0.000 0.632 196 G HN 1.149 nan 8.290 nan 0.000 0.537 197 G N 0.800 109.652 108.800 0.088 0.000 2.664 197 G HA2 0.499 4.461 3.960 0.004 0.000 0.242 197 G HA3 0.499 4.461 3.960 0.004 0.000 0.242 197 G C -1.686 173.303 174.900 0.149 0.000 1.225 197 G CA 0.042 45.213 45.100 0.119 0.000 0.849 197 G HN 0.402 nan 8.290 nan 0.000 0.581 198 P HA 0.321 nan 4.420 nan 0.000 0.286 198 P C -1.090 176.276 177.300 0.109 0.000 1.261 198 P CA -0.599 62.581 63.100 0.135 0.000 0.821 198 P CB 2.030 33.828 31.700 0.165 0.000 1.013 199 L N 4.189 125.448 121.223 0.061 0.000 2.377 199 L HA 0.395 4.737 4.340 0.004 0.000 0.270 199 L C -0.801 176.050 176.870 -0.032 0.000 0.991 199 L CA -0.704 54.118 54.840 -0.029 0.000 0.851 199 L CB 0.542 42.505 42.059 -0.161 0.000 1.218 199 L HN 0.153 nan 8.230 nan 0.000 0.420 200 I N 3.717 124.263 120.570 -0.041 0.000 2.428 200 I HA 0.380 4.552 4.170 0.004 0.000 0.296 200 I C -0.408 175.687 176.117 -0.037 0.000 0.985 200 I CA -0.513 60.742 61.300 -0.074 0.000 1.260 200 I CB 1.193 39.133 38.000 -0.100 0.000 1.389 200 I HN 0.578 nan 8.210 nan 0.000 0.484 201 c N 4.237 122.825 118.600 -0.020 0.000 2.547 201 c HA 0.337 4.909 4.570 0.004 0.000 0.327 201 c C 0.357 174.473 174.090 0.043 0.000 1.076 201 c CA -0.905 55.418 56.329 -0.011 0.000 1.390 201 c CB -0.656 41.819 42.510 -0.059 0.000 1.918 201 c HN 1.000 nan 8.230 nan 0.000 0.438 202 N N 2.450 121.177 118.700 0.046 0.000 2.756 202 N HA -0.100 4.642 4.740 0.004 0.000 0.248 202 N C 0.445 176.051 175.510 0.159 0.000 1.062 202 N CA 0.891 53.995 53.050 0.090 0.000 0.696 202 N CB -0.911 37.630 38.487 0.088 0.000 0.946 202 N HN 1.506 nan 8.380 nan 0.000 0.548 209 L N 2.558 123.744 121.223 -0.063 0.000 2.325 209 L HA 0.335 4.677 4.340 0.004 0.000 0.284 209 L C 0.705 177.580 176.870 0.008 0.000 1.089 209 L CA 0.495 55.276 54.840 -0.099 0.000 0.836 209 L CB 0.965 42.961 42.059 -0.104 0.000 1.184 209 L HN 0.808 nan 8.230 nan 0.000 0.444 210 Q N 3.521 123.326 119.800 0.009 0.000 2.304 210 Q HA 0.410 4.752 4.340 0.004 0.000 0.204 210 Q C 0.475 176.559 176.000 0.140 0.000 0.936 210 Q CA 0.874 56.676 55.803 -0.001 0.000 0.878 210 Q CB 0.543 29.232 28.738 -0.081 0.000 0.983 210 Q HN 0.826 nan 8.270 nan 0.000 0.516 211 G N -1.165 107.776 108.800 0.236 0.000 2.645 211 G HA2 0.569 4.532 3.960 0.004 0.000 0.292 211 G HA3 0.569 4.532 3.960 0.004 0.000 0.292 211 G C -1.902 173.162 174.900 0.274 0.000 1.415 211 G CA -0.812 44.514 45.100 0.376 0.000 0.785 211 G HN 0.077 nan 8.290 nan 0.000 0.483 212 L N 0.335 121.733 121.223 0.291 0.000 2.365 212 L HA 0.469 4.811 4.340 0.004 0.000 0.273 212 L C 0.111 177.118 176.870 0.227 0.000 1.000 212 L CA -1.182 53.792 54.840 0.223 0.000 0.819 212 L CB 2.335 44.472 42.059 0.132 0.000 1.284 212 L HN 0.275 nan 8.230 nan 0.000 0.418 213 V N 2.135 122.167 119.914 0.197 0.000 2.452 213 V HA -0.061 4.061 4.120 0.004 0.000 0.286 213 V C 0.866 176.945 176.094 -0.026 0.000 0.995 213 V CA 0.795 63.079 62.300 -0.027 0.000 1.116 213 V CB 0.663 32.518 31.823 0.053 0.000 0.954 213 V HN 0.980 nan 8.190 nan 0.000 0.473 214 S N 4.604 120.219 115.700 -0.142 0.000 2.783 214 S HA 0.461 4.933 4.470 0.004 0.000 0.205 214 S C 0.123 174.842 174.600 0.198 0.000 0.910 214 S CA 0.408 58.679 58.200 0.117 0.000 0.861 214 S CB 0.339 63.577 63.200 0.062 0.000 0.830 214 S HN 0.747 nan 8.310 nan 0.000 0.630 215 F N -1.466 118.383 119.950 -0.168 0.000 2.985 215 F HA 0.807 5.336 4.527 0.003 0.000 0.322 215 F C -0.416 175.289 175.800 -0.159 0.000 1.187 215 F CA -0.306 57.610 58.000 -0.140 0.000 0.910 215 F CB 0.994 39.916 39.000 -0.131 0.000 1.411 215 F HN 0.438 nan 8.300 nan 0.000 0.492 216 G N 0.746 109.689 108.800 0.238 0.000 2.387 216 G HA2 0.390 4.353 3.960 0.004 0.000 0.294 216 G HA3 0.390 4.353 3.960 0.004 0.000 0.294 216 G C -2.192 172.873 174.900 0.275 0.000 1.509 216 G CA -1.326 43.874 45.100 0.168 0.000 0.806 216 G HN 0.764 nan 8.290 nan 0.000 0.546 217 K N -0.481 120.083 120.400 0.272 0.000 2.286 217 K HA 0.551 4.873 4.320 0.004 0.000 0.256 217 K C 0.362 177.020 176.600 0.097 0.000 0.999 217 K CA 0.528 56.910 56.287 0.158 0.000 0.908 217 K CB 0.965 33.514 32.500 0.083 0.000 0.981 217 K HN 0.821 nan 8.250 nan 0.000 0.500 218 A N 2.238 125.099 122.820 0.068 0.000 2.401 218 A HA 0.522 4.844 4.320 0.004 0.000 0.310 218 A C -2.064 175.541 177.584 0.036 0.000 1.075 218 A CA -1.405 50.663 52.037 0.051 0.000 0.746 218 A CB 0.672 19.701 19.000 0.048 0.000 1.277 218 A HN 0.624 nan 8.150 nan 0.000 0.425 219 P HA 0.138 nan 4.420 nan 0.000 0.323 219 P C 1.049 178.372 177.300 0.039 0.000 1.435 219 P CA 0.889 64.010 63.100 0.034 0.000 0.853 219 P CB -0.304 31.413 31.700 0.028 0.000 2.066 220 G N -0.499 108.324 108.800 0.039 0.000 2.420 220 G HA2 -0.275 3.687 3.960 0.004 0.000 0.305 220 G HA3 -0.275 3.687 3.960 0.004 0.000 0.305 220 G C 0.194 175.112 174.900 0.030 0.000 0.971 220 G CA 0.561 45.682 45.100 0.036 0.000 0.843 220 G HN 0.622 nan 8.290 nan 0.000 0.512 221 Q N -0.920 118.898 119.800 0.030 0.000 2.293 221 Q HA 0.469 4.811 4.340 0.004 0.000 0.251 221 Q C 0.543 176.555 176.000 0.021 0.000 0.930 221 Q CA -0.836 54.980 55.803 0.022 0.000 0.893 221 Q CB 2.005 30.753 28.738 0.017 0.000 1.215 221 Q HN 0.113 nan 8.270 nan 0.000 0.425 222 V N 2.073 121.996 119.914 0.016 0.000 2.599 222 V HA 0.109 4.231 4.120 0.004 0.000 0.300 222 V C 1.303 177.403 176.094 0.010 0.000 1.034 222 V CA 1.684 63.993 62.300 0.014 0.000 1.115 222 V CB 0.385 32.215 31.823 0.011 0.000 0.934 222 V HN 1.148 nan 8.190 nan 0.000 0.485 223 G N 3.928 112.737 108.800 0.014 0.000 2.179 223 G HA2 -0.199 3.763 3.960 0.004 0.000 0.260 223 G HA3 -0.199 3.763 3.960 0.004 0.000 0.260 223 G C 0.001 174.902 174.900 0.003 0.000 0.977 223 G CA 0.046 45.150 45.100 0.007 0.000 0.641 223 G HN 1.039 nan 8.290 nan 0.000 0.533 224 V N 2.043 121.967 119.914 0.016 0.000 2.327 224 V HA 0.444 4.566 4.120 0.004 0.000 0.272 224 V C -1.545 174.596 176.094 0.079 0.000 1.019 224 V CA -1.450 60.861 62.300 0.018 0.000 0.814 224 V CB 1.570 33.394 31.823 0.002 0.000 1.040 224 V HN 0.229 nan 8.190 nan 0.000 0.440 225 P HA 0.280 nan 4.420 nan 0.000 0.274 225 P C 0.342 177.723 177.300 0.136 0.000 1.246 225 P CA 0.211 63.391 63.100 0.133 0.000 0.795 225 P CB 1.239 33.023 31.700 0.140 0.000 1.006 226 G N -0.230 108.592 108.800 0.037 0.000 2.476 226 G HA2 0.477 4.440 3.960 0.004 0.000 0.286 226 G HA3 0.477 4.440 3.960 0.004 0.000 0.286 226 G C -0.689 173.955 174.900 -0.427 0.000 1.177 226 G CA -0.542 44.453 45.100 -0.174 0.000 0.870 226 G HN 0.338 nan 8.290 nan 0.000 0.528 227 V N 0.569 119.972 119.914 -0.852 0.000 2.532 227 V HA 0.505 4.628 4.120 0.004 0.000 0.295 227 V C -0.926 174.525 176.094 -1.071 0.000 1.041 227 V CA -0.506 61.169 62.300 -1.040 0.000 0.926 227 V CB 0.909 31.696 31.823 -1.726 0.000 0.992 227 V HN 0.609 nan 8.190 nan 0.000 0.457 228 Y N 0.289 120.175 120.300 -0.690 0.000 2.512 228 Y HA 0.456 5.008 4.550 0.004 0.000 0.348 228 Y C 0.647 176.342 175.900 -0.342 0.000 0.990 228 Y CA -0.859 56.916 58.100 -0.543 0.000 1.033 228 Y CB 1.946 39.918 38.460 -0.814 0.000 1.259 228 Y HN 0.554 nan 8.280 nan 0.000 0.461 229 T N 1.742 116.345 114.554 0.081 0.000 2.888 229 T HA -0.011 4.341 4.350 0.004 0.000 0.301 229 T C 0.197 175.160 174.700 0.438 0.000 1.001 229 T CA -0.232 61.995 62.100 0.211 0.000 1.147 229 T CB -0.044 68.920 68.868 0.159 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 N N 3.310 122.310 118.700 0.500 0.000 2.807 230 N HA 0.136 4.878 4.740 0.004 0.000 0.259 230 N C 1.167 176.888 175.510 0.352 0.000 1.149 230 N CA -0.324 53.023 53.050 0.496 0.000 1.042 230 N CB -0.463 38.236 38.487 0.353 0.000 1.367 230 N HN 0.545 nan 8.380 nan 0.000 0.516 231 L N 0.623 122.058 121.223 0.352 0.000 2.189 231 L HA -0.259 4.083 4.340 0.004 0.000 0.214 231 L C 2.365 179.344 176.870 0.180 0.000 1.097 231 L CA 0.918 55.957 54.840 0.332 0.000 0.764 231 L CB -0.770 41.433 42.059 0.239 0.000 0.900 231 L HN 0.621 nan 8.230 nan 0.000 0.436 232 c N -1.498 117.122 118.600 0.033 0.000 2.430 232 c HA -0.045 4.528 4.570 0.004 0.000 0.288 232 c C 2.334 176.368 174.090 -0.094 0.000 1.448 232 c CA -0.115 56.188 56.329 -0.042 0.000 1.784 232 c CB -0.825 41.619 42.510 -0.111 0.000 1.776 232 c HN 0.346 nan 8.230 nan 0.000 0.547 233 K N 0.397 120.677 120.400 -0.200 0.000 2.400 233 K HA 0.167 4.489 4.320 0.004 0.000 0.194 233 K C 0.361 176.579 176.600 -0.637 0.000 1.033 233 K CA 0.689 56.676 56.287 -0.501 0.000 1.021 233 K CB -0.192 31.835 32.500 -0.787 0.000 0.808 233 K HN 0.672 nan 8.250 nan 0.000 0.505 234 F N 0.578 120.574 119.950 0.077 0.000 2.735 234 F HA 0.076 4.605 4.527 0.004 0.000 0.304 234 F C 1.806 177.730 175.800 0.208 0.000 1.119 234 F CA -0.273 57.826 58.000 0.166 0.000 1.280 234 F CB -0.238 38.867 39.000 0.174 0.000 0.994 234 F HN -0.103 nan 8.300 nan 0.000 0.520 235 T N -2.071 112.616 114.554 0.222 0.000 2.607 235 T HA -0.305 4.047 4.350 0.004 0.000 0.267 235 T C 1.857 176.649 174.700 0.154 0.000 1.049 235 T CA 1.890 64.084 62.100 0.157 0.000 1.162 235 T CB -0.498 68.415 68.868 0.074 0.000 0.863 235 T HN 0.430 nan 8.240 nan 0.000 0.424 236 E N -0.109 120.175 120.200 0.140 0.000 2.086 236 E HA -0.228 4.124 4.350 0.004 0.000 0.200 236 E C 1.950 178.655 176.600 0.175 0.000 1.012 236 E CA 1.652 58.126 56.400 0.124 0.000 0.812 236 E CB -0.451 29.316 29.700 0.111 0.000 0.743 236 E HN 0.736 nan 8.360 nan 0.000 0.453 237 W N 1.144 122.502 121.300 0.097 0.000 2.355 237 W HA -0.145 4.517 4.660 0.004 0.000 0.309 237 W C 1.935 178.462 176.519 0.013 0.000 1.206 237 W CA 1.915 59.310 57.345 0.082 0.000 1.284 237 W CB -0.341 29.245 29.460 0.209 0.000 1.145 237 W HN 0.075 nan 8.180 nan 0.000 0.502 238 I N 0.454 121.159 120.570 0.224 0.000 2.248 238 I HA -0.304 3.868 4.170 0.004 0.000 0.248 238 I C 2.233 178.159 176.117 -0.317 0.000 1.107 238 I CA 1.764 62.995 61.300 -0.115 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 1.388 121.486 120.200 -0.170 0.000 2.008 239 E HA -0.212 4.140 4.350 0.004 0.000 0.191 239 E C 2.089 178.540 176.600 -0.248 0.000 0.986 239 E CA 1.268 57.561 56.400 -0.178 0.000 0.807 239 E CB -0.148 29.509 29.700 -0.070 0.000 0.766 239 E HN 0.184 nan 8.360 nan 0.000 0.450 240 K N -0.690 119.585 120.400 -0.209 0.000 2.228 240 K HA -0.165 4.157 4.320 0.004 0.000 0.205 240 K C 1.664 178.066 176.600 -0.329 0.000 1.045 240 K CA 1.759 57.921 56.287 -0.209 0.000 0.931 240 K CB -0.102 32.316 32.500 -0.137 0.000 0.727 240 K HN 0.125 nan 8.250 nan 0.000 0.458 241 T N -0.377 113.841 114.554 -0.559 0.000 2.837 241 T HA -0.037 4.315 4.350 0.004 0.000 0.248 241 T C 1.750 176.024 174.700 -0.709 0.000 1.033 241 T CA 0.968 62.656 62.100 -0.688 0.000 1.150 241 T CB -0.076 68.106 68.868 -1.145 0.000 0.865 241 T HN -0.041 nan 8.240 nan 0.000 0.425 242 V N 1.560 120.902 119.914 -0.953 0.000 2.332 242 V HA -0.198 3.925 4.120 0.004 0.000 0.248 242 V C 2.455 178.282 176.094 -0.445 0.000 1.055 242 V CA 1.801 63.358 62.300 -1.238 0.000 1.038 242 V CB -0.521 30.647 31.823 -1.091 0.000 0.651 242 V HN 0.341 nan 8.190 nan 0.000 0.450 243 Q N 0.084 119.714 119.800 -0.283 0.000 1.669 243 Q HA 0.250 4.592 4.340 0.004 0.000 0.410 243 Q C 1.271 177.246 176.000 -0.042 0.000 0.936 243 Q CA 1.248 56.994 55.803 -0.096 0.000 0.895 243 Q CB -0.818 27.874 28.738 -0.077 0.000 0.941 243 Q HN 0.579 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.784 122.820 -0.060 0.000 2.254 244 A HA 0.000 4.322 4.320 0.004 0.000 0.244 244 A CA 0.000 52.018 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