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_I 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 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.311 61.300 0.018 0.000 1.566 16 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 17 I N 4.682 125.270 120.570 0.030 0.000 2.336 17 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 17 I C 0.732 176.863 176.117 0.024 0.000 0.991 17 I CA -0.252 61.065 61.300 0.028 0.000 1.227 17 I CB 0.609 38.629 38.000 0.033 0.000 1.366 17 I HN 0.706 nan 8.210 nan 0.000 0.466 18 N N 3.224 121.935 118.700 0.019 0.000 2.738 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 18 N C 0.344 175.862 175.510 0.013 0.000 1.047 18 N CA 0.678 53.738 53.050 0.017 0.000 0.707 18 N CB -0.581 37.917 38.487 0.019 0.000 0.937 18 N HN 0.934 nan 8.380 nan 0.000 0.545 19 G N -0.481 108.323 108.800 0.008 0.000 3.119 19 G HA2 0.751 4.710 3.960 -0.000 0.000 0.206 19 G HA3 0.751 4.710 3.960 -0.000 0.000 0.206 19 G C -0.777 174.120 174.900 -0.004 0.000 1.313 19 G CA -0.361 44.739 45.100 0.001 0.000 1.010 19 G HN 0.176 nan 8.290 nan 0.000 0.578 20 E N -0.884 119.309 120.200 -0.011 0.000 2.449 20 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 20 E C -1.657 174.931 176.600 -0.020 0.000 0.992 20 E CA -0.873 55.522 56.400 -0.009 0.000 0.807 20 E CB 1.926 31.626 29.700 0.000 0.000 1.350 20 E HN 0.308 nan 8.360 nan 0.000 0.462 21 D N 1.060 121.456 120.400 -0.008 0.000 2.531 21 D HA -0.020 4.620 4.640 -0.000 0.000 0.239 21 D C -0.337 175.977 176.300 0.023 0.000 1.144 21 D CA 0.202 54.203 54.000 0.002 0.000 0.869 21 D CB 0.258 41.089 40.800 0.052 0.000 1.160 21 D HN 0.264 nan 8.370 nan 0.000 0.484 22 c N 2.629 121.237 118.600 0.014 0.000 2.679 22 c HA 0.083 4.653 4.570 -0.000 0.000 0.417 22 c C 1.150 175.283 174.090 0.073 0.000 1.302 22 c CA -0.248 56.094 56.329 0.022 0.000 1.973 22 c CB 0.082 42.557 42.510 -0.059 0.000 2.715 22 c HN 0.578 nan 8.230 nan 0.000 0.628 23 S N 5.270 120.963 115.700 -0.010 0.000 2.481 23 S HA 0.188 4.658 4.470 -0.000 0.000 0.282 23 S C -2.295 172.211 174.600 -0.157 0.000 1.243 23 S CA -0.815 57.347 58.200 -0.063 0.000 1.078 23 S CB 0.147 63.321 63.200 -0.043 0.000 0.916 23 S HN 0.626 nan 8.310 nan 0.000 0.495 24 P HA -0.081 nan 4.420 nan 0.000 0.255 24 P C -0.096 177.014 177.300 -0.317 0.000 1.151 24 P CA 0.956 63.614 63.100 -0.737 0.000 0.767 24 P CB -0.106 31.223 31.700 -0.618 0.000 0.736 25 H N 0.299 119.279 119.070 -0.150 0.000 3.022 25 H HA -0.136 4.420 4.556 -0.000 0.000 0.258 25 H C 0.957 176.175 175.328 -0.183 0.000 1.212 25 H CA 1.049 57.015 56.048 -0.136 0.000 1.126 25 H CB -2.094 27.596 29.762 -0.119 0.000 1.267 25 H HN 0.542 nan 8.280 nan 0.000 0.345 26 S N -0.155 115.470 115.700 -0.126 0.000 2.522 26 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 26 S C 0.959 175.371 174.600 -0.314 0.000 0.986 26 S CA 0.396 58.508 58.200 -0.146 0.000 0.929 26 S CB 0.379 63.532 63.200 -0.080 0.000 0.769 26 S HN 0.345 nan 8.310 nan 0.000 0.529 27 Q N 1.040 120.549 119.800 -0.486 0.000 3.075 27 Q HA 0.284 4.624 4.340 -0.000 0.000 0.318 27 Q C -2.405 172.910 176.000 -1.141 0.000 0.907 27 Q CA -1.658 53.509 55.803 -1.061 0.000 0.882 27 Q CB 1.018 29.442 28.738 -0.523 0.000 1.386 27 Q HN 0.328 nan 8.270 nan 0.000 0.408 28 P HA -0.125 nan 4.420 nan 0.000 0.229 28 P C 0.382 177.477 177.300 -0.343 0.000 1.150 28 P CA 0.936 63.741 63.100 -0.491 0.000 0.765 28 P CB -0.094 31.435 31.700 -0.285 0.000 0.783 29 W N -0.713 120.614 121.300 0.045 0.000 3.197 29 W HA 0.393 5.053 4.660 -0.000 0.000 0.274 29 W C 0.667 177.222 176.519 0.060 0.000 1.297 29 W CA -0.700 56.673 57.345 0.047 0.000 1.662 29 W CB -1.537 27.943 29.460 0.033 0.000 1.106 29 W HN -0.142 nan 8.180 nan 0.000 0.663 30 Q N 2.523 122.301 119.800 -0.037 0.000 2.289 30 Q HA 0.412 4.752 4.340 -0.000 0.000 0.273 30 Q C -0.428 175.670 176.000 0.164 0.000 1.029 30 Q CA 0.415 56.285 55.803 0.111 0.000 0.896 30 Q CB 0.825 29.547 28.738 -0.025 0.000 1.182 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 A N 3.387 126.321 122.820 0.191 0.000 2.318 31 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 31 A C -0.962 176.707 177.584 0.142 0.000 1.159 31 A CA -0.243 51.876 52.037 0.136 0.000 0.799 31 A CB 1.222 20.270 19.000 0.079 0.000 1.194 31 A HN 0.841 nan 8.150 nan 0.000 0.479 32 A N 2.045 124.895 122.820 0.050 0.000 2.301 32 A HA 0.694 5.013 4.320 -0.000 0.000 0.312 32 A C -0.919 176.541 177.584 -0.207 0.000 1.182 32 A CA -0.348 51.618 52.037 -0.118 0.000 0.826 32 A CB 0.324 19.027 19.000 -0.495 0.000 1.134 32 A HN 0.731 nan 8.150 nan 0.000 0.501 33 L N 3.004 124.021 121.223 -0.343 0.000 2.294 33 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 33 L C -0.009 176.522 176.870 -0.565 0.000 1.015 33 L CA -0.238 54.324 54.840 -0.465 0.000 0.831 33 L CB 1.441 43.057 42.059 -0.737 0.000 1.217 33 L HN 0.589 nan 8.230 nan 0.000 0.420 34 V N 1.295 121.117 119.914 -0.153 0.000 2.715 34 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 34 V C 0.188 176.460 176.094 0.297 0.000 1.054 34 V CA -0.720 61.605 62.300 0.042 0.000 0.928 34 V CB 2.139 33.941 31.823 -0.034 0.000 1.007 34 V HN 0.630 nan 8.190 nan 0.000 0.437 35 M N 0.868 120.675 119.600 0.344 0.000 2.341 35 M HA 0.469 4.949 4.480 -0.000 0.000 0.221 35 M C 1.525 177.878 176.300 0.088 0.000 0.772 35 M CA -0.387 55.035 55.300 0.203 0.000 1.742 35 M CB 0.423 33.074 32.600 0.086 0.000 1.160 35 M HN 0.888 nan 8.290 nan 0.000 0.870 36 E N 1.408 121.629 120.200 0.035 0.000 2.132 36 E HA -0.244 4.106 4.350 -0.000 0.000 0.218 36 E C 0.488 177.100 176.600 0.019 0.000 1.058 36 E CA 2.309 58.718 56.400 0.015 0.000 0.882 36 E CB -0.222 29.479 29.700 0.003 0.000 0.774 36 E HN 0.579 nan 8.360 nan 0.000 0.467 37 N N -1.424 117.291 118.700 0.026 0.000 2.228 37 N HA 0.152 4.892 4.740 -0.000 0.000 0.237 37 N C -0.932 174.583 175.510 0.009 0.000 1.382 37 N CA -0.057 52.999 53.050 0.009 0.000 0.787 37 N CB 1.285 39.773 38.487 0.001 0.000 1.320 37 N HN 0.051 nan 8.380 nan 0.000 0.507 41 F N 1.656 121.620 119.950 0.023 0.000 2.831 41 F HA 0.679 5.206 4.527 -0.000 0.000 0.334 41 F C 0.160 176.002 175.800 0.071 0.000 1.071 41 F CA -0.358 57.674 58.000 0.054 0.000 1.172 41 F CB 0.291 39.323 39.000 0.054 0.000 1.054 41 F HN 0.365 nan 8.300 nan 0.000 0.572 42 c N -0.698 117.616 118.600 -0.476 0.000 3.260 42 c HA 0.718 5.288 4.570 -0.000 0.000 0.366 42 c C -0.678 173.285 174.090 -0.213 0.000 1.537 42 c CA -0.425 55.763 56.329 -0.236 0.000 1.160 42 c CB 1.408 43.797 42.510 -0.201 0.000 1.760 42 c HN 0.389 nan 8.230 nan 0.000 0.432 43 S N -1.141 114.510 115.700 -0.082 0.000 2.697 43 S HA 0.952 5.422 4.470 -0.000 0.000 0.289 43 S C -0.398 174.198 174.600 -0.007 0.000 1.149 43 S CA -0.002 58.210 58.200 0.020 0.000 0.850 43 S CB 2.023 65.305 63.200 0.138 0.000 1.151 43 S HN 1.355 nan 8.310 nan 0.000 0.491 44 G N -0.318 108.509 108.800 0.045 0.000 2.687 44 G HA2 0.640 4.600 3.960 -0.000 0.000 0.291 44 G HA3 0.640 4.600 3.960 -0.000 0.000 0.291 44 G C -2.066 172.903 174.900 0.116 0.000 1.420 44 G CA -0.484 44.640 45.100 0.040 0.000 0.796 44 G HN 0.640 nan 8.290 nan 0.000 0.485 45 V N 0.550 120.539 119.914 0.124 0.000 2.531 45 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 45 V C -0.527 175.674 176.094 0.179 0.000 1.034 45 V CA -0.733 61.680 62.300 0.187 0.000 0.865 45 V CB 1.673 33.585 31.823 0.148 0.000 0.995 45 V HN 0.692 nan 8.190 nan 0.000 0.424 46 L N 6.677 128.036 121.223 0.226 0.000 2.515 46 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 46 L C 0.934 177.930 176.870 0.209 0.000 1.131 46 L CA 0.652 55.618 54.840 0.210 0.000 0.905 46 L CB 0.984 43.162 42.059 0.200 0.000 1.246 46 L HN 0.651 nan 8.230 nan 0.000 0.463 47 V N 1.746 121.782 119.914 0.203 0.000 3.621 47 V HA 0.378 4.497 4.120 -0.000 0.000 0.285 47 V C 0.333 176.571 176.094 0.241 0.000 1.346 47 V CA -0.023 62.377 62.300 0.167 0.000 1.104 47 V CB -0.993 30.898 31.823 0.113 0.000 0.913 47 V HN 0.863 nan 8.190 nan 0.000 0.432 48 H N -0.812 118.349 119.070 0.152 0.000 3.005 48 H HA 0.274 4.830 4.556 -0.000 0.000 0.311 48 H C -3.069 172.365 175.328 0.177 0.000 1.366 48 H CA -0.516 55.635 56.048 0.172 0.000 1.210 48 H CB 1.883 31.788 29.762 0.238 0.000 1.894 48 H HN -0.185 nan 8.280 nan 0.000 0.520 49 P HA -0.111 nan 4.420 nan 0.000 0.216 49 P C 0.683 178.121 177.300 0.230 0.000 1.150 49 P CA 1.574 64.705 63.100 0.053 0.000 0.843 49 P CB 0.293 31.910 31.700 -0.138 0.000 0.787 50 Q N -2.596 117.529 119.800 0.543 0.000 2.157 50 Q HA 0.133 4.473 4.340 -0.000 0.000 0.229 50 Q C -1.099 174.760 176.000 -0.235 0.000 0.827 50 Q CA -0.209 55.630 55.803 0.060 0.000 1.055 50 Q CB 0.261 28.929 28.738 -0.116 0.000 1.157 50 Q HN 0.194 nan 8.270 nan 0.000 0.482 51 W N -0.271 121.099 121.300 0.118 0.000 3.042 51 W HA 0.465 5.125 4.660 -0.000 0.000 0.337 51 W C -1.081 175.461 176.519 0.039 0.000 1.086 51 W CA -0.750 56.602 57.345 0.011 0.000 1.236 51 W CB 1.569 30.977 29.460 -0.087 0.000 1.381 51 W HN -0.315 nan 8.180 nan 0.000 0.472 52 V N 5.088 125.172 119.914 0.283 0.000 2.384 52 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 52 V C -0.494 175.675 176.094 0.126 0.000 1.020 52 V CA -0.889 61.504 62.300 0.155 0.000 0.850 52 V CB 1.228 33.079 31.823 0.048 0.000 0.987 52 V HN 0.361 nan 8.190 nan 0.000 0.436 53 L N 5.134 126.424 121.223 0.112 0.000 2.350 53 L HA 0.790 5.130 4.340 -0.000 0.000 0.275 53 L C 0.134 177.034 176.870 0.051 0.000 1.099 53 L CA 1.137 56.030 54.840 0.088 0.000 0.808 53 L CB 1.515 43.630 42.059 0.094 0.000 1.149 53 L HN 0.795 nan 8.230 nan 0.000 0.442 54 S N 2.522 118.240 115.700 0.030 0.000 2.703 54 S HA 0.837 5.307 4.470 -0.000 0.000 0.273 54 S C -1.424 173.153 174.600 -0.038 0.000 1.178 54 S CA -0.214 57.977 58.200 -0.016 0.000 0.838 54 S CB 0.799 63.954 63.200 -0.074 0.000 1.178 54 S HN 1.012 nan 8.310 nan 0.000 0.494 55 A N 1.174 123.936 122.820 -0.096 0.000 2.362 55 A HA 0.689 5.009 4.320 -0.000 0.000 0.276 55 A C 1.372 178.846 177.584 -0.182 0.000 1.153 55 A CA 0.271 52.219 52.037 -0.148 0.000 0.813 55 A CB 0.078 18.909 19.000 -0.280 0.000 1.081 55 A HN 1.538 nan 8.150 nan 0.000 0.507 56 A N 1.957 124.639 122.820 -0.229 0.000 1.997 56 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 56 A C 1.662 179.053 177.584 -0.322 0.000 1.172 56 A CA 1.887 53.677 52.037 -0.413 0.000 0.645 56 A CB -1.021 17.361 19.000 -1.031 0.000 0.813 56 A HN 1.120 nan 8.150 nan 0.000 0.454 57 H N -2.557 116.379 119.070 -0.224 0.000 2.612 57 H HA 0.159 4.715 4.556 -0.000 0.000 0.285 57 H C 0.582 175.999 175.328 0.148 0.000 1.066 57 H CA 0.763 56.829 56.048 0.030 0.000 1.180 57 H CB -0.638 29.212 29.762 0.147 0.000 1.312 57 H HN 0.379 nan 8.280 nan 0.000 0.606 58 c N 0.282 118.915 118.600 0.054 0.000 3.491 58 c HA 0.173 4.743 4.570 -0.000 0.000 0.298 58 c C 0.733 175.063 174.090 0.399 0.000 1.424 58 c CA -0.787 55.667 56.329 0.208 0.000 1.772 58 c CB -1.454 41.115 42.510 0.099 0.000 2.447 58 c HN 0.605 nan 8.230 nan 0.000 0.670 59 F N 3.232 123.304 119.950 0.202 0.000 2.635 59 F HA 0.172 4.699 4.527 -0.000 0.000 0.379 59 F C 0.477 176.394 175.800 0.196 0.000 1.094 59 F CA 1.464 59.636 58.000 0.286 0.000 1.300 59 F CB 0.534 39.621 39.000 0.145 0.000 1.035 59 F HN 0.260 nan 8.300 nan 0.000 0.581 60 Q N 4.081 123.401 119.800 -0.800 0.000 2.615 60 Q HA 0.217 4.557 4.340 -0.000 0.000 0.298 60 Q C -0.081 175.147 176.000 -1.287 0.000 1.023 60 Q CA -0.834 54.474 55.803 -0.826 0.000 0.768 60 Q CB 1.390 29.714 28.738 -0.689 0.000 1.500 60 Q HN 0.636 nan 8.270 nan 0.000 0.441 61 N N 0.125 118.432 118.700 -0.655 0.000 2.376 61 N HA -0.002 4.737 4.740 -0.000 0.000 0.177 61 N C 0.098 175.303 175.510 -0.508 0.000 1.024 61 N CA 0.654 53.441 53.050 -0.438 0.000 0.893 61 N CB 0.556 38.945 38.487 -0.164 0.000 0.980 61 N HN 0.563 nan 8.380 nan 0.000 0.439 62 S N -0.670 114.663 115.700 -0.612 0.000 2.533 62 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 62 S C -1.408 172.886 174.600 -0.510 0.000 1.143 62 S CA -0.900 57.020 58.200 -0.468 0.000 0.891 62 S CB 1.089 64.165 63.200 -0.207 0.000 1.105 62 S HN 0.069 nan 8.310 nan 0.000 0.468 63 Y N 0.228 120.503 120.300 -0.043 0.000 2.549 63 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 63 Y C 0.425 176.327 175.900 0.005 0.000 1.053 63 Y CA -1.056 57.054 58.100 0.015 0.000 1.105 63 Y CB 2.243 40.712 38.460 0.015 0.000 1.258 63 Y HN 0.680 nan 8.280 nan 0.000 0.478 64 T N 3.089 117.758 114.554 0.191 0.000 3.155 64 T HA 0.452 4.802 4.350 -0.000 0.000 0.384 64 T C -0.289 174.439 174.700 0.046 0.000 1.351 64 T CA -0.424 61.727 62.100 0.086 0.000 1.198 64 T CB -0.641 68.260 68.868 0.055 0.000 1.106 64 T HN 0.348 nan 8.240 nan 0.000 0.564 65 I N 2.091 122.681 120.570 0.033 0.000 2.496 65 I HA 0.440 4.610 4.170 -0.000 0.000 0.285 65 I C 1.066 177.167 176.117 -0.027 0.000 1.080 65 I CA -0.219 61.072 61.300 -0.015 0.000 1.404 65 I CB 0.845 38.836 38.000 -0.015 0.000 1.403 65 I HN 0.558 nan 8.210 nan 0.000 0.539 66 G N 7.192 115.958 108.800 -0.056 0.000 2.437 66 G HA2 0.642 4.602 3.960 -0.000 0.000 0.315 66 G HA3 0.642 4.602 3.960 -0.000 0.000 0.315 66 G C -0.566 174.331 174.900 -0.005 0.000 1.210 66 G CA -0.433 44.636 45.100 -0.052 0.000 0.943 66 G HN 0.409 nan 8.290 nan 0.000 0.471 70 L N -0.614 120.717 121.223 0.180 0.000 2.469 70 L HA 0.704 5.044 4.340 -0.000 0.000 0.253 70 L C 1.210 178.225 176.870 0.242 0.000 1.143 70 L CA -0.558 54.401 54.840 0.198 0.000 0.804 70 L CB 1.228 43.357 42.059 0.117 0.000 1.214 70 L HN 0.254 nan 8.230 nan 0.000 0.476 71 H N -1.644 117.503 119.070 0.129 0.000 2.526 71 H HA 0.142 4.698 4.556 -0.000 0.000 0.181 71 H C 0.072 175.554 175.328 0.256 0.000 0.885 71 H CA 0.432 56.518 56.048 0.064 0.000 0.889 71 H CB 0.502 30.120 29.762 -0.240 0.000 1.050 71 H HN 0.581 nan 8.280 nan 0.000 0.465 72 S N 0.926 116.725 115.700 0.166 0.000 2.621 72 S HA 0.386 4.856 4.470 -0.000 0.000 0.302 72 S C -0.162 174.421 174.600 -0.028 0.000 1.093 72 S CA -0.936 57.316 58.200 0.087 0.000 1.017 72 S CB 1.515 64.762 63.200 0.079 0.000 1.077 72 S HN 0.280 nan 8.310 nan 0.000 0.517 73 L N 2.293 123.419 121.223 -0.162 0.000 2.449 73 L HA 0.321 4.661 4.340 -0.000 0.000 0.266 73 L C 1.071 177.847 176.870 -0.158 0.000 1.321 73 L CA 0.086 54.746 54.840 -0.301 0.000 1.194 73 L CB -0.984 40.867 42.059 -0.348 0.000 1.384 73 L HN 1.026 nan 8.230 nan 0.000 0.438 74 A N 1.317 124.112 122.820 -0.041 0.000 1.704 74 A HA 0.017 4.336 4.320 -0.000 0.000 0.205 74 A C 0.993 178.578 177.584 0.001 0.000 1.837 74 A CA -0.113 51.910 52.037 -0.022 0.000 1.364 74 A CB 0.268 19.246 19.000 -0.036 0.000 1.377 74 A HN 0.575 nan 8.150 nan 0.000 0.390 75 D N 0.574 120.972 120.400 -0.003 0.000 3.008 75 D HA 0.121 4.761 4.640 -0.000 0.000 0.242 75 D C 0.261 176.569 176.300 0.013 0.000 1.222 75 D CA 0.263 54.266 54.000 0.004 0.000 0.883 75 D CB 0.172 40.971 40.800 -0.002 0.000 1.110 75 D HN 0.578 nan 8.370 nan 0.000 0.455 76 Q N -0.455 119.360 119.800 0.025 0.000 1.921 76 Q HA 0.066 4.406 4.340 -0.000 0.000 0.192 76 Q C -0.585 175.451 176.000 0.060 0.000 0.755 76 Q CA -0.174 55.651 55.803 0.036 0.000 0.904 76 Q CB 1.251 30.011 28.738 0.037 0.000 1.222 76 Q HN 0.141 nan 8.270 nan 0.000 0.417 77 E N 1.041 121.280 120.200 0.065 0.000 2.216 77 E HA 0.254 4.603 4.350 -0.000 0.000 0.260 77 E C -2.244 174.396 176.600 0.067 0.000 0.880 77 E CA -1.730 54.734 56.400 0.106 0.000 0.765 77 E CB 2.160 31.952 29.700 0.154 0.000 1.174 77 E HN -0.082 nan 8.360 nan 0.000 0.417 78 P HA -0.168 nan 4.420 nan 0.000 0.207 78 P C 1.213 178.506 177.300 -0.013 0.000 0.938 78 P CA 1.358 64.455 63.100 -0.005 0.000 0.948 78 P CB 0.109 31.784 31.700 -0.042 0.000 0.643 79 G N -0.652 108.118 108.800 -0.051 0.000 2.687 79 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 79 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 79 G C 0.375 175.273 174.900 -0.003 0.000 1.146 79 G CA 0.478 45.552 45.100 -0.042 0.000 0.787 79 G HN 0.517 nan 8.290 nan 0.000 0.532 80 S N -0.924 114.793 115.700 0.028 0.000 2.568 80 S HA 0.352 4.822 4.470 -0.000 0.000 0.282 80 S C -0.188 174.423 174.600 0.018 0.000 1.338 80 S CA -0.187 58.038 58.200 0.042 0.000 1.045 80 S CB 1.365 64.598 63.200 0.056 0.000 0.873 80 S HN 0.361 nan 8.310 nan 0.000 0.516 81 Q N 1.710 121.519 119.800 0.015 0.000 2.295 81 Q HA 0.296 4.636 4.340 -0.000 0.000 0.259 81 Q C -1.055 174.945 176.000 -0.000 0.000 0.966 81 Q CA -0.467 55.339 55.803 0.005 0.000 0.763 81 Q CB 1.741 30.482 28.738 0.005 0.000 1.283 81 Q HN 0.682 nan 8.270 nan 0.000 0.445 82 M N 3.718 123.314 119.600 -0.007 0.000 3.213 82 M HA 0.124 4.604 4.480 -0.000 0.000 0.275 82 M C 0.200 176.496 176.300 -0.007 0.000 1.424 82 M CA -0.080 55.212 55.300 -0.013 0.000 1.561 82 M CB -0.980 31.609 32.600 -0.018 0.000 1.109 82 M HN 0.438 nan 8.290 nan 0.000 0.552 83 V N 0.495 120.407 119.914 -0.004 0.000 3.546 83 V HA 0.423 4.543 4.120 -0.000 0.000 0.296 83 V C 0.214 176.310 176.094 0.004 0.000 1.082 83 V CA -0.393 61.905 62.300 -0.003 0.000 1.086 83 V CB 0.856 32.676 31.823 -0.005 0.000 1.174 83 V HN 0.702 nan 8.190 nan 0.000 0.464 84 E N -0.220 119.982 120.200 0.003 0.000 2.369 84 E HA 0.815 5.165 4.350 -0.000 0.000 0.270 84 E C -0.803 175.807 176.600 0.016 0.000 0.909 84 E CA -0.637 55.773 56.400 0.017 0.000 0.775 84 E CB 2.235 31.937 29.700 0.004 0.000 1.270 84 E HN 1.222 nan 8.360 nan 0.000 0.445 85 A N 0.314 123.167 122.820 0.054 0.000 2.610 85 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 85 A C -0.366 177.270 177.584 0.086 0.000 1.086 85 A CA -0.187 51.885 52.037 0.059 0.000 0.677 85 A CB 1.345 20.385 19.000 0.067 0.000 1.278 85 A HN 0.626 nan 8.150 nan 0.000 0.414 86 S N -0.236 115.490 115.700 0.045 0.000 2.612 86 S HA 0.243 4.713 4.470 -0.000 0.000 0.278 86 S C 0.111 174.726 174.600 0.025 0.000 1.082 86 S CA 0.086 58.277 58.200 -0.016 0.000 1.185 86 S CB -0.333 62.834 63.200 -0.054 0.000 1.077 86 S HN 0.995 nan 8.310 nan 0.000 0.585 87 L N 4.111 125.361 121.223 0.044 0.000 2.325 87 L HA 0.545 4.884 4.340 -0.000 0.000 0.284 87 L C -1.003 175.967 176.870 0.167 0.000 1.089 87 L CA -0.011 54.874 54.840 0.076 0.000 0.836 87 L CB 0.782 42.852 42.059 0.017 0.000 1.184 87 L HN 0.409 nan 8.230 nan 0.000 0.444 88 S N 3.866 119.711 115.700 0.242 0.000 2.503 88 S HA 0.659 5.129 4.470 -0.000 0.000 0.301 88 S C -0.572 174.249 174.600 0.368 0.000 1.087 88 S CA -0.800 57.596 58.200 0.328 0.000 1.042 88 S CB 2.206 65.629 63.200 0.372 0.000 1.043 88 S HN 0.318 nan 8.310 nan 0.000 0.489 89 V N 3.119 123.250 119.914 0.361 0.000 2.349 89 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 89 V C 0.208 176.553 176.094 0.418 0.000 1.014 89 V CA -0.707 61.804 62.300 0.352 0.000 0.826 89 V CB 0.884 32.866 31.823 0.265 0.000 1.009 89 V HN 0.804 nan 8.190 nan 0.000 0.431 90 R N 2.055 122.760 120.500 0.341 0.000 2.582 90 R HA 0.303 4.643 4.340 -0.000 0.000 0.271 90 R C 0.210 176.616 176.300 0.177 0.000 1.078 90 R CA -0.719 55.508 56.100 0.211 0.000 1.127 90 R CB 0.680 31.033 30.300 0.088 0.000 1.038 90 R HN 0.715 nan 8.270 nan 0.000 0.500 91 H N 3.254 122.203 119.070 -0.201 0.000 2.848 91 H HA 0.017 4.573 4.556 -0.000 0.000 0.341 91 H C -1.645 173.584 175.328 -0.166 0.000 1.060 91 H CA -1.581 54.151 56.048 -0.526 0.000 1.444 91 H CB 1.252 30.440 29.762 -0.957 0.000 1.446 91 H HN 0.314 nan 8.280 nan 0.000 0.583 92 P HA -0.214 nan 4.420 nan 0.000 0.219 92 P C 0.647 178.014 177.300 0.112 0.000 1.161 92 P CA 1.599 64.655 63.100 -0.072 0.000 0.909 92 P CB 0.327 31.919 31.700 -0.180 0.000 0.793 93 E N -2.110 118.286 120.200 0.326 0.000 2.445 93 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 93 E C 0.330 176.987 176.600 0.095 0.000 1.069 93 E CA -0.358 56.149 56.400 0.178 0.000 0.871 93 E CB -0.917 28.882 29.700 0.165 0.000 0.991 93 E HN 0.385 nan 8.360 nan 0.000 0.481 94 Y N 2.602 122.908 120.300 0.010 0.000 2.683 94 Y HA -0.131 4.419 4.550 -0.000 0.000 0.340 94 Y C 1.211 177.065 175.900 -0.076 0.000 1.245 94 Y CA 0.112 58.169 58.100 -0.072 0.000 1.485 94 Y CB 0.225 38.657 38.460 -0.046 0.000 1.328 94 Y HN 0.127 nan 8.280 nan 0.000 0.603 95 N N 2.741 120.936 118.700 -0.840 0.000 2.713 95 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 95 N C -1.226 174.040 175.510 -0.407 0.000 1.117 95 N CA 1.000 53.581 53.050 -0.781 0.000 0.770 95 N CB -0.423 37.376 38.487 -1.146 0.000 1.137 95 N HN 0.651 nan 8.380 nan 0.000 0.566 96 R N 0.141 120.462 120.500 -0.298 0.000 2.545 96 R HA 0.383 4.723 4.340 -0.000 0.000 0.289 96 R C -2.552 173.589 176.300 -0.266 0.000 1.327 96 R CA -1.125 54.840 56.100 -0.226 0.000 1.040 96 R CB 1.761 31.969 30.300 -0.152 0.000 1.176 96 R HN 0.089 nan 8.270 nan 0.000 0.518 97 P HA 0.074 nan 4.420 nan 0.000 0.275 97 P C -0.134 177.011 177.300 -0.259 0.000 1.266 97 P CA -0.887 62.059 63.100 -0.256 0.000 0.793 97 P CB 0.533 32.090 31.700 -0.238 0.000 1.074 98 L N 2.307 123.402 121.223 -0.214 0.000 2.640 98 L HA -0.104 4.236 4.340 -0.000 0.000 0.280 98 L C 0.706 177.419 176.870 -0.262 0.000 1.229 98 L CA 0.967 55.666 54.840 -0.234 0.000 0.919 98 L CB -1.340 40.608 42.059 -0.185 0.000 1.168 98 L HN 0.413 nan 8.230 nan 0.000 0.496 99 L N 2.110 123.151 121.223 -0.303 0.000 4.808 99 L HA -0.292 4.048 4.340 -0.000 0.000 0.396 99 L C 1.012 177.826 176.870 -0.094 0.000 0.811 99 L CA 0.740 55.418 54.840 -0.269 0.000 2.140 99 L CB -1.987 39.766 42.059 -0.511 0.000 1.363 99 L HN 0.877 nan 8.230 nan 0.000 0.611 100 A N 0.245 122.983 122.820 -0.137 0.000 2.310 100 A HA 0.477 4.797 4.320 -0.000 0.000 0.260 100 A C 1.010 178.612 177.584 0.030 0.000 1.112 100 A CA 0.794 52.799 52.037 -0.054 0.000 0.804 100 A CB -0.120 18.685 19.000 -0.325 0.000 1.081 100 A HN 0.553 nan 8.150 nan 0.000 0.499 101 N N -0.389 118.355 118.700 0.074 0.000 2.707 101 N HA -0.172 4.568 4.740 -0.000 0.000 0.253 101 N C -0.611 174.845 175.510 -0.091 0.000 0.998 101 N CA 1.049 54.030 53.050 -0.115 0.000 0.751 101 N CB -0.820 37.499 38.487 -0.281 0.000 0.920 101 N HN 0.665 nan 8.380 nan 0.000 0.539 102 D N 1.029 121.455 120.400 0.042 0.000 2.982 102 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 102 D C -0.143 176.082 176.300 -0.125 0.000 1.168 102 D CA -0.099 53.943 54.000 0.070 0.000 0.947 102 D CB -0.278 40.667 40.800 0.242 0.000 1.147 102 D HN 0.572 nan 8.370 nan 0.000 0.450 103 L N -1.878 119.168 121.223 -0.295 0.000 2.354 103 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 103 L C -0.795 175.988 176.870 -0.145 0.000 1.008 103 L CA -1.109 53.594 54.840 -0.228 0.000 0.819 103 L CB 2.326 44.194 42.059 -0.317 0.000 1.339 103 L HN -0.066 nan 8.230 nan 0.000 0.420 104 M N 3.377 122.986 119.600 0.015 0.000 2.322 104 M HA 0.509 4.989 4.480 -0.000 0.000 0.286 104 M C -2.298 174.122 176.300 0.201 0.000 1.111 104 M CA -0.483 54.913 55.300 0.160 0.000 0.941 104 M CB 2.425 35.090 32.600 0.108 0.000 1.671 104 M HN 0.751 nan 8.290 nan 0.000 0.470 105 L N 5.515 126.905 121.223 0.278 0.000 2.275 105 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 105 L C -0.718 176.330 176.870 0.297 0.000 1.046 105 L CA -0.499 54.457 54.840 0.193 0.000 0.805 105 L CB 1.477 43.486 42.059 -0.084 0.000 1.193 105 L HN 0.676 nan 8.230 nan 0.000 0.426 106 I N 3.948 124.666 120.570 0.247 0.000 2.339 106 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 106 I C 0.028 176.241 176.117 0.161 0.000 0.994 106 I CA -0.590 60.783 61.300 0.123 0.000 1.191 106 I CB 1.615 39.496 38.000 -0.198 0.000 1.343 106 I HN 0.524 nan 8.210 nan 0.000 0.458 107 K N 7.331 127.665 120.400 -0.109 0.000 2.248 107 K HA 0.475 4.794 4.320 -0.000 0.000 0.281 107 K C -0.782 175.581 176.600 -0.395 0.000 1.054 107 K CA -0.549 55.272 56.287 -0.777 0.000 0.903 107 K CB 0.762 32.553 32.500 -1.182 0.000 1.077 107 K HN 0.514 nan 8.250 nan 0.000 0.474 108 L N 4.136 125.139 121.223 -0.367 0.000 2.426 108 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 108 L C 1.193 177.953 176.870 -0.183 0.000 1.169 108 L CA -0.509 54.221 54.840 -0.184 0.000 0.836 108 L CB 0.586 42.571 42.059 -0.123 0.000 1.112 108 L HN 0.760 nan 8.230 nan 0.000 0.465 109 D N 1.006 121.343 120.400 -0.104 0.000 2.088 109 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 109 D C 0.705 176.951 176.300 -0.089 0.000 0.992 109 D CA 1.483 55.430 54.000 -0.089 0.000 0.831 109 D CB 0.197 40.966 40.800 -0.051 0.000 0.973 109 D HN 0.607 nan 8.370 nan 0.000 0.447 110 E N 0.753 120.914 120.200 -0.066 0.000 2.145 110 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 110 E C -0.684 175.887 176.600 -0.048 0.000 0.906 110 E CA -0.361 56.008 56.400 -0.051 0.000 0.761 110 E CB 1.300 30.981 29.700 -0.033 0.000 1.116 110 E HN -0.087 nan 8.360 nan 0.000 0.408 111 S N 3.427 119.101 115.700 -0.044 0.000 2.558 111 S HA 0.024 4.494 4.470 -0.000 0.000 0.293 111 S C 0.334 174.932 174.600 -0.004 0.000 1.292 111 S CA -0.273 57.918 58.200 -0.015 0.000 1.063 111 S CB 0.095 63.300 63.200 0.009 0.000 0.831 111 S HN 0.447 nan 8.310 nan 0.000 0.499 112 V N 3.102 123.022 119.914 0.009 0.000 2.973 112 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 112 V C 0.212 176.308 176.094 0.004 0.000 1.066 112 V CA -0.852 61.452 62.300 0.007 0.000 1.021 112 V CB 1.463 33.296 31.823 0.016 0.000 1.076 112 V HN 0.810 nan 8.190 nan 0.000 0.462 113 S N 1.445 117.144 115.700 -0.001 0.000 2.438 113 S HA 0.328 4.798 4.470 -0.000 0.000 0.316 113 S C -0.155 174.443 174.600 -0.004 0.000 1.084 113 S CA -0.475 57.722 58.200 -0.006 0.000 1.107 113 S CB 0.393 63.588 63.200 -0.008 0.000 0.981 113 S HN 0.858 nan 8.310 nan 0.000 0.466 114 E N 2.795 122.992 120.200 -0.005 0.000 2.562 114 E HA -0.004 4.346 4.350 -0.000 0.000 0.241 114 E C 0.730 177.326 176.600 -0.007 0.000 1.136 114 E CA -0.061 56.339 56.400 -0.000 0.000 0.952 114 E CB 0.123 29.823 29.700 -0.000 0.000 0.975 114 E HN 0.607 nan 8.360 nan 0.000 0.494 115 S N 2.260 117.953 115.700 -0.011 0.000 2.566 115 S HA 0.090 4.560 4.470 -0.000 0.000 0.277 115 S C 0.994 175.575 174.600 -0.033 0.000 1.150 115 S CA -0.553 57.633 58.200 -0.024 0.000 1.032 115 S CB 1.175 64.357 63.200 -0.029 0.000 1.157 115 S HN 0.462 nan 8.310 nan 0.000 0.507 116 D N 0.377 120.745 120.400 -0.053 0.000 2.123 116 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 116 D C 1.664 177.913 176.300 -0.086 0.000 0.976 116 D CA 1.934 55.893 54.000 -0.069 0.000 0.831 116 D CB -0.274 40.472 40.800 -0.089 0.000 0.974 116 D HN 0.770 nan 8.370 nan 0.000 0.469 117 T N -1.937 112.555 114.554 -0.103 0.000 3.105 117 T HA 0.331 4.681 4.350 -0.000 0.000 0.253 117 T C 0.863 175.554 174.700 -0.016 0.000 1.047 117 T CA -0.283 61.767 62.100 -0.083 0.000 0.944 117 T CB 0.225 68.969 68.868 -0.207 0.000 1.016 117 T HN -0.001 nan 8.240 nan 0.000 0.544 118 I N 1.538 122.095 120.570 -0.023 0.000 2.542 118 I HA 0.474 4.643 4.170 -0.000 0.000 0.278 118 I C -0.480 175.644 176.117 0.012 0.000 1.069 118 I CA -0.743 60.557 61.300 -0.001 0.000 1.100 118 I CB 1.521 39.530 38.000 0.015 0.000 1.204 118 I HN 0.070 nan 8.210 nan 0.000 0.470 119 R N 3.464 123.979 120.500 0.024 0.000 2.807 119 R HA 0.655 4.995 4.340 -0.000 0.000 0.276 119 R C -0.318 176.085 176.300 0.173 0.000 0.979 119 R CA -0.402 55.744 56.100 0.077 0.000 0.928 119 R CB 2.267 32.611 30.300 0.074 0.000 1.191 119 R HN 0.616 nan 8.270 nan 0.000 0.471 120 S N 3.003 118.800 115.700 0.162 0.000 2.632 120 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 120 S C 0.031 174.764 174.600 0.222 0.000 1.260 120 S CA -0.775 57.546 58.200 0.203 0.000 1.010 120 S CB 1.032 64.306 63.200 0.124 0.000 0.965 120 S HN 0.582 nan 8.310 nan 0.000 0.534 121 I N 1.118 121.782 120.570 0.157 0.000 2.846 121 I HA 0.573 4.743 4.170 -0.000 0.000 0.307 121 I C -0.444 175.613 176.117 -0.101 0.000 1.053 121 I CA -0.627 60.635 61.300 -0.065 0.000 1.050 121 I CB 2.251 39.961 38.000 -0.484 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 5.894 121.492 115.700 -0.170 0.000 2.617 122 S HA 0.613 5.083 4.470 -0.000 0.000 0.283 122 S C -0.403 174.191 174.600 -0.010 0.000 1.189 122 S CA -0.787 57.370 58.200 -0.071 0.000 1.036 122 S CB 1.439 64.603 63.200 -0.060 0.000 1.014 122 S HN 0.468 nan 8.310 nan 0.000 0.522 123 I N 1.923 122.535 120.570 0.069 0.000 2.395 123 I HA 0.367 4.536 4.170 -0.000 0.000 0.289 123 I C 0.859 177.073 176.117 0.161 0.000 1.023 123 I CA -0.569 60.789 61.300 0.096 0.000 1.350 123 I CB 0.882 38.931 38.000 0.083 0.000 1.409 123 I HN 0.872 nan 8.210 nan 0.000 0.507 124 A N 5.373 128.273 122.820 0.133 0.000 2.565 124 A HA 0.281 4.601 4.320 -0.000 0.000 0.237 124 A C 0.575 178.116 177.584 -0.073 0.000 1.053 124 A CA 0.024 52.043 52.037 -0.030 0.000 0.755 124 A CB 0.003 18.929 19.000 -0.123 0.000 0.980 124 A HN 0.824 nan 8.150 nan 0.000 0.506 128 c N 2.642 121.135 118.600 -0.178 0.000 2.539 128 c HA 0.445 5.014 4.570 -0.000 0.000 0.392 128 c C -1.906 172.030 174.090 -0.257 0.000 1.269 128 c CA -0.869 55.328 56.329 -0.219 0.000 2.250 128 c CB -0.386 42.017 42.510 -0.179 0.000 2.584 128 c HN 0.603 nan 8.230 nan 0.000 0.589 129 P HA 0.038 nan 4.420 nan 0.000 0.265 129 P C 0.140 177.309 177.300 -0.218 0.000 1.167 129 P CA 0.749 63.605 63.100 -0.406 0.000 0.760 129 P CB 0.255 31.497 31.700 -0.762 0.000 0.783 133 G N 1.216 110.019 108.800 0.004 0.000 2.320 133 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 133 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 133 G C 0.484 175.382 174.900 -0.004 0.000 1.033 133 G CA 0.456 45.556 45.100 0.001 0.000 0.620 133 G HN 1.325 nan 8.290 nan 0.000 0.517 134 N N 1.279 119.970 118.700 -0.014 0.000 2.412 134 N HA 0.286 5.026 4.740 -0.000 0.000 0.254 134 N C 0.042 175.544 175.510 -0.012 0.000 1.232 134 N CA 1.177 54.214 53.050 -0.021 0.000 0.880 134 N CB 0.925 39.386 38.487 -0.043 0.000 1.076 134 N HN 0.396 nan 8.380 nan 0.000 0.458 135 S N 2.778 118.472 115.700 -0.010 0.000 2.457 135 S HA 0.484 4.953 4.470 -0.000 0.000 0.289 135 S C -0.249 174.346 174.600 -0.009 0.000 1.163 135 S CA -0.624 57.574 58.200 -0.005 0.000 1.078 135 S CB 0.072 63.272 63.200 0.001 0.000 0.987 135 S HN 0.534 nan 8.310 nan 0.000 0.482 136 c N 3.963 122.553 118.600 -0.015 0.000 2.822 136 c HA 0.801 5.370 4.570 -0.000 0.000 0.341 136 c C -0.325 173.754 174.090 -0.017 0.000 1.301 136 c CA -0.921 55.394 56.329 -0.023 0.000 1.706 136 c CB 1.101 43.582 42.510 -0.048 0.000 2.178 136 c HN 0.921 nan 8.230 nan 0.000 0.481 137 L N 1.337 122.554 121.223 -0.010 0.000 2.370 137 L HA 0.950 5.290 4.340 -0.000 0.000 0.266 137 L C -0.716 176.159 176.870 0.010 0.000 1.002 137 L CA -0.190 54.657 54.840 0.010 0.000 0.818 137 L CB 1.761 43.845 42.059 0.042 0.000 1.325 137 L HN 0.679 nan 8.230 nan 0.000 0.418 138 V N 2.696 122.623 119.914 0.022 0.000 2.925 138 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 138 V C -1.110 175.005 176.094 0.034 0.000 1.104 138 V CA 0.511 62.839 62.300 0.047 0.000 0.954 138 V CB 2.367 34.239 31.823 0.081 0.000 1.022 138 V HN 1.121 nan 8.190 nan 0.000 0.427 139 S N 3.070 118.784 115.700 0.024 0.000 2.588 139 S HA 1.058 5.528 4.470 -0.000 0.000 0.275 139 S C -0.254 174.271 174.600 -0.126 0.000 1.130 139 S CA -0.170 57.986 58.200 -0.073 0.000 0.855 139 S CB 1.574 64.713 63.200 -0.102 0.000 1.116 139 S HN 2.420 nan 8.310 nan 0.000 0.472 140 G N -0.204 108.431 108.800 -0.274 0.000 2.313 140 G HA2 0.389 4.349 3.960 -0.000 0.000 0.296 140 G HA3 0.389 4.349 3.960 -0.000 0.000 0.296 140 G C -1.333 173.377 174.900 -0.316 0.000 1.356 140 G CA -0.791 44.140 45.100 -0.281 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.552 141 W N 1.148 122.432 121.300 -0.027 0.000 3.102 141 W HA 0.381 5.041 4.660 -0.000 0.000 0.401 141 W C 1.123 177.634 176.519 -0.013 0.000 1.070 141 W CA -0.129 57.194 57.345 -0.037 0.000 1.921 141 W CB 0.798 30.225 29.460 -0.055 0.000 1.118 141 W HN 0.806 nan 8.180 nan 0.000 0.647 142 G N 0.954 109.847 108.800 0.155 0.000 2.683 142 G HA2 0.277 4.237 3.960 -0.000 0.000 0.260 142 G HA3 0.277 4.237 3.960 -0.000 0.000 0.260 142 G C -0.271 174.685 174.900 0.092 0.000 1.238 142 G CA -0.612 44.561 45.100 0.121 0.000 0.934 142 G HN -0.113 nan 8.290 nan 0.000 0.534 143 L N -0.627 120.644 121.223 0.080 0.000 2.529 143 L HA 0.068 4.408 4.340 -0.000 0.000 0.287 143 L C 0.857 177.757 176.870 0.049 0.000 1.241 143 L CA 0.676 55.554 54.840 0.063 0.000 0.857 143 L CB 0.145 42.239 42.059 0.059 0.000 1.113 143 L HN 0.263 nan 8.230 nan 0.000 0.504 144 L N 1.752 123.000 121.223 0.042 0.000 2.416 144 L HA 0.429 4.768 4.340 -0.000 0.000 0.263 144 L C 1.542 178.430 176.870 0.030 0.000 1.065 144 L CA -0.453 54.406 54.840 0.032 0.000 0.798 144 L CB 0.625 42.700 42.059 0.028 0.000 1.267 144 L HN 0.771 nan 8.230 nan 0.000 0.467 145 A N 0.763 123.599 122.820 0.025 0.000 2.032 145 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 145 A C 1.477 179.075 177.584 0.024 0.000 1.165 145 A CA 2.203 54.255 52.037 0.024 0.000 0.645 145 A CB -1.050 17.962 19.000 0.021 0.000 0.807 145 A HN 0.929 nan 8.150 nan 0.000 0.453 146 N N -0.885 117.829 118.700 0.023 0.000 2.383 146 N HA 0.372 5.112 4.740 -0.000 0.000 0.192 146 N C 0.872 176.397 175.510 0.025 0.000 1.141 146 N CA 0.812 53.875 53.050 0.023 0.000 0.851 146 N CB -0.446 38.054 38.487 0.021 0.000 0.976 146 N HN 0.834 nan 8.380 nan 0.000 0.465 151 M N 4.012 123.642 119.600 0.050 0.000 2.211 151 M HA 0.337 4.816 4.480 -0.000 0.000 0.356 151 M C -1.736 174.603 176.300 0.066 0.000 1.216 151 M CA -1.945 53.394 55.300 0.066 0.000 1.134 151 M CB 0.442 33.081 32.600 0.066 0.000 1.564 151 M HN 0.275 nan 8.290 nan 0.000 0.463 152 P HA 0.255 nan 4.420 nan 0.000 0.276 152 P C 0.300 177.661 177.300 0.101 0.000 1.252 152 P CA -0.133 63.012 63.100 0.074 0.000 0.802 152 P CB 0.460 32.193 31.700 0.054 0.000 1.035 153 T N -2.496 112.099 114.554 0.069 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 0.371 62.510 62.100 0.065 0.000 1.125 153 T CB -0.497 68.394 68.868 0.040 0.000 0.908 153 T HN 0.411 nan 8.240 nan 0.000 0.480 154 V N -1.116 118.816 119.914 0.029 0.000 3.126 154 V HA 0.760 4.879 4.120 -0.000 0.000 0.314 154 V C -0.303 175.629 176.094 -0.270 0.000 1.138 154 V CA -1.975 60.238 62.300 -0.145 0.000 1.034 154 V CB 1.417 32.996 31.823 -0.407 0.000 1.075 154 V HN 0.169 nan 8.190 nan 0.000 0.442 155 L N 2.573 123.420 121.223 -0.627 0.000 2.499 155 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 155 L C 0.214 176.760 176.870 -0.540 0.000 1.195 155 L CA 0.952 55.173 54.840 -1.031 0.000 0.882 155 L CB -0.062 41.392 42.059 -1.009 0.000 1.133 155 L HN 0.812 nan 8.230 nan 0.000 0.483 156 Q N 4.038 123.568 119.800 -0.450 0.000 2.214 156 Q HA 0.425 4.765 4.340 -0.000 0.000 0.251 156 Q C -0.986 174.909 176.000 -0.174 0.000 0.936 156 Q CA -0.263 55.406 55.803 -0.222 0.000 0.894 156 Q CB 1.796 30.449 28.738 -0.143 0.000 1.252 156 Q HN 0.741 nan 8.270 nan 0.000 0.448 157 c N 1.146 119.690 118.600 -0.093 0.000 2.547 157 c HA 0.826 5.396 4.570 -0.000 0.000 0.313 157 c C -0.379 173.699 174.090 -0.020 0.000 1.191 157 c CA -0.625 55.672 56.329 -0.052 0.000 1.474 157 c CB 1.753 44.241 42.510 -0.037 0.000 2.081 157 c HN 0.633 nan 8.230 nan 0.000 0.476 158 V N 3.696 123.609 119.914 -0.002 0.000 3.178 158 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 158 V C -1.475 174.628 176.094 0.015 0.000 1.262 158 V CA -0.467 61.839 62.300 0.010 0.000 1.030 158 V CB 2.730 34.562 31.823 0.016 0.000 1.074 158 V HN 0.977 nan 8.190 nan 0.000 0.438 159 N N 1.694 120.404 118.700 0.016 0.000 2.399 159 N HA 0.795 5.535 4.740 -0.000 0.000 0.295 159 N C -1.115 174.404 175.510 0.016 0.000 1.048 159 N CA -0.336 52.722 53.050 0.013 0.000 0.886 159 N CB 2.062 40.556 38.487 0.012 0.000 1.185 159 N HN 0.724 nan 8.380 nan 0.000 0.487 160 V N -1.343 118.576 119.914 0.007 0.000 2.971 160 V HA 0.733 4.853 4.120 -0.000 0.000 0.309 160 V C -0.440 175.659 176.094 0.008 0.000 1.130 160 V CA -0.830 61.480 62.300 0.017 0.000 0.964 160 V CB 1.837 33.678 31.823 0.029 0.000 1.029 160 V HN 0.535 nan 8.190 nan 0.000 0.427 161 S N 1.669 117.382 115.700 0.022 0.000 2.608 161 S HA 0.697 5.167 4.470 -0.000 0.000 0.291 161 S C -0.084 174.543 174.600 0.044 0.000 1.146 161 S CA -0.634 57.579 58.200 0.022 0.000 1.043 161 S CB 1.778 64.989 63.200 0.019 0.000 1.037 161 S HN 0.843 nan 8.310 nan 0.000 0.520 162 V N 2.801 122.743 119.914 0.047 0.000 2.673 162 V HA 0.109 4.229 4.120 -0.000 0.000 0.303 162 V C 0.197 176.340 176.094 0.082 0.000 1.046 162 V CA -0.064 62.293 62.300 0.096 0.000 1.126 162 V CB 0.539 32.395 31.823 0.055 0.000 0.934 162 V HN 0.634 nan 8.190 nan 0.000 0.487 163 V N 4.528 124.510 119.914 0.113 0.000 2.713 163 V HA 0.399 4.519 4.120 -0.000 0.000 0.307 163 V C 0.509 176.645 176.094 0.069 0.000 1.052 163 V CA -0.487 61.861 62.300 0.080 0.000 0.967 163 V CB 2.095 33.971 31.823 0.088 0.000 1.019 163 V HN 1.065 nan 8.190 nan 0.000 0.459 164 S N 1.686 117.406 115.700 0.034 0.000 2.584 164 S HA 0.090 4.560 4.470 -0.000 0.000 0.270 164 S C 1.022 175.619 174.600 -0.004 0.000 1.346 164 S CA 0.157 58.365 58.200 0.013 0.000 1.018 164 S CB 0.714 63.911 63.200 -0.004 0.000 0.899 164 S HN 0.854 nan 8.310 nan 0.000 0.542 165 E N 0.829 121.018 120.200 -0.019 0.000 2.085 165 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 165 E C 1.915 178.422 176.600 -0.155 0.000 0.994 165 E CA 1.566 57.919 56.400 -0.078 0.000 0.801 165 E CB -0.189 29.485 29.700 -0.044 0.000 0.743 165 E HN 0.904 nan 8.360 nan 0.000 0.453 166 E N -0.077 120.067 120.200 -0.093 0.000 2.012 166 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 166 E C 2.135 178.681 176.600 -0.091 0.000 1.007 166 E CA 1.872 58.217 56.400 -0.093 0.000 0.816 166 E CB -0.056 29.613 29.700 -0.051 0.000 0.762 166 E HN 0.161 nan 8.360 nan 0.000 0.451 167 V N 1.004 120.887 119.914 -0.052 0.000 2.324 167 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 167 V C 2.678 178.756 176.094 -0.027 0.000 1.060 167 V CA 1.806 64.088 62.300 -0.029 0.000 1.042 167 V CB -0.698 31.124 31.823 -0.002 0.000 0.650 167 V HN 0.624 nan 8.190 nan 0.000 0.450 168 c N 0.846 119.419 118.600 -0.046 0.000 2.413 168 c HA -0.193 4.377 4.570 -0.000 0.000 0.278 168 c C 3.401 177.424 174.090 -0.111 0.000 1.224 168 c CA 1.917 58.234 56.329 -0.019 0.000 1.732 168 c CB -1.051 41.406 42.510 -0.089 0.000 2.050 168 c HN 0.793 nan 8.230 nan 0.000 0.463 169 S N 0.153 115.558 115.700 -0.492 0.000 2.399 169 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 169 S C 1.725 176.268 174.600 -0.095 0.000 1.022 169 S CA 1.552 59.416 58.200 -0.559 0.000 0.983 169 S CB -0.519 62.253 63.200 -0.715 0.000 0.803 169 S HN 0.756 nan 8.310 nan 0.000 0.480 170 K N 0.881 121.238 120.400 -0.071 0.000 2.076 170 K HA 0.251 4.571 4.320 -0.000 0.000 0.204 170 K C 2.087 178.689 176.600 0.003 0.000 1.051 170 K CA 0.847 57.124 56.287 -0.017 0.000 0.949 170 K CB -0.382 32.102 32.500 -0.027 0.000 0.726 170 K HN 0.279 nan 8.250 nan 0.000 0.443 171 L N -0.111 121.113 121.223 0.002 0.000 2.265 171 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 171 L C 1.035 177.826 176.870 -0.132 0.000 1.117 171 L CA 1.267 56.067 54.840 -0.067 0.000 0.782 171 L CB 0.080 42.099 42.059 -0.065 0.000 0.914 171 L HN 0.246 nan 8.230 nan 0.000 0.441 172 Y N -2.045 118.299 120.300 0.073 0.000 2.641 172 Y HA 0.148 4.698 4.550 -0.000 0.000 0.248 172 Y C 0.595 176.598 175.900 0.171 0.000 1.170 172 Y CA -1.109 57.079 58.100 0.148 0.000 1.201 172 Y CB 0.351 38.948 38.460 0.229 0.000 1.232 172 Y HN -0.006 nan 8.280 nan 0.000 0.537 173 D N 2.439 122.979 120.400 0.232 0.000 2.506 173 D HA -0.029 4.611 4.640 -0.000 0.000 0.234 173 D C -1.613 174.769 176.300 0.136 0.000 1.143 173 D CA -0.485 53.624 54.000 0.183 0.000 0.871 173 D CB 1.423 42.286 40.800 0.105 0.000 1.190 173 D HN 0.146 nan 8.370 nan 0.000 0.459 174 P HA 0.137 nan 4.420 nan 0.000 0.268 174 P C 1.392 178.777 177.300 0.142 0.000 1.329 174 P CA -0.034 63.141 63.100 0.126 0.000 0.899 174 P CB 0.355 32.098 31.700 0.072 0.000 1.378 175 L N -1.142 120.184 121.223 0.171 0.000 2.376 175 L HA 0.012 4.352 4.340 -0.000 0.000 0.219 175 L C 1.231 178.231 176.870 0.218 0.000 1.133 175 L CA 0.140 55.070 54.840 0.150 0.000 0.816 175 L CB -0.596 41.555 42.059 0.154 0.000 0.933 175 L HN 0.025 nan 8.230 nan 0.000 0.449 176 Y N 0.669 121.093 120.300 0.206 0.000 2.511 176 Y HA 0.140 4.689 4.550 -0.000 0.000 0.332 176 Y C 0.082 176.108 175.900 0.210 0.000 1.177 176 Y CA -0.242 57.978 58.100 0.199 0.000 1.422 176 Y CB 0.282 38.850 38.460 0.180 0.000 1.271 176 Y HN 0.047 nan 8.280 nan 0.000 0.550 177 H N 5.951 124.457 119.070 -0.941 0.000 2.928 177 H HA 0.402 4.957 4.556 -0.000 0.000 0.371 177 H C -2.436 172.375 175.328 -0.862 0.000 1.186 177 H CA -2.580 53.065 56.048 -0.673 0.000 1.134 177 H CB 2.513 32.113 29.762 -0.271 0.000 1.824 177 H HN 0.364 nan 8.280 nan 0.000 0.554 178 P HA -0.069 nan 4.420 nan 0.000 0.231 178 P C 0.186 177.235 177.300 -0.418 0.000 1.158 178 P CA 1.490 64.228 63.100 -0.603 0.000 0.763 178 P CB 0.197 31.581 31.700 -0.527 0.000 0.805 179 S N -1.913 113.583 115.700 -0.340 0.000 2.622 179 S HA 0.291 4.761 4.470 -0.000 0.000 0.236 179 S C 0.549 175.247 174.600 0.163 0.000 0.956 179 S CA -0.351 57.893 58.200 0.074 0.000 0.971 179 S CB -1.023 62.460 63.200 0.473 0.000 0.782 179 S HN 0.071 nan 8.310 nan 0.000 0.468 180 M N -0.270 119.346 119.600 0.026 0.000 2.618 180 M HA 0.872 5.352 4.480 -0.000 0.000 0.281 180 M C -1.362 175.068 176.300 0.215 0.000 1.267 180 M CA -1.237 54.105 55.300 0.070 0.000 0.845 180 M CB 1.619 34.193 32.600 -0.043 0.000 1.732 180 M HN 0.139 nan 8.290 nan 0.000 0.461 181 F N -1.439 118.571 119.950 0.100 0.000 2.713 181 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 181 F C -1.941 173.931 175.800 0.121 0.000 1.141 181 F CA -1.086 57.001 58.000 0.144 0.000 0.939 181 F CB 0.988 40.054 39.000 0.110 0.000 1.325 181 F HN 0.764 nan 8.300 nan 0.000 0.453 182 c N 2.029 120.672 118.600 0.071 0.000 2.454 182 c HA 1.006 5.575 4.570 -0.000 0.000 0.336 182 c C -0.090 174.092 174.090 0.153 0.000 1.189 182 c CA -0.042 56.307 56.329 0.032 0.000 1.877 182 c CB 0.762 43.326 42.510 0.089 0.000 2.348 182 c HN 1.125 nan 8.230 nan 0.000 0.508 183 A N 1.989 124.903 122.820 0.157 0.000 2.540 183 A HA 0.861 5.181 4.320 -0.000 0.000 0.297 183 A C -0.082 177.590 177.584 0.146 0.000 1.056 183 A CA 0.523 52.642 52.037 0.137 0.000 0.700 183 A CB 0.774 19.771 19.000 -0.005 0.000 1.280 183 A HN 2.502 nan 8.150 nan 0.000 0.398 184 G N 0.927 109.784 108.800 0.094 0.000 2.481 184 G HA2 0.492 4.452 3.960 -0.000 0.000 0.230 184 G HA3 0.492 4.452 3.960 -0.000 0.000 0.230 184 G C 1.345 176.291 174.900 0.076 0.000 1.210 184 G CA 1.220 46.369 45.100 0.083 0.000 0.936 184 G HN 2.983 nan 8.290 nan 0.000 0.583 185 G N -0.297 108.546 108.800 0.071 0.000 2.370 185 G HA2 0.291 4.251 3.960 -0.000 0.000 0.268 185 G HA3 0.291 4.251 3.960 -0.000 0.000 0.268 185 G C 0.864 175.789 174.900 0.043 0.000 1.122 185 G CA 1.359 46.495 45.100 0.060 0.000 0.963 185 G HN 2.889 nan 8.290 nan 0.000 0.500 186 D N -1.520 118.891 120.400 0.019 0.000 3.015 186 D HA -0.368 4.272 4.640 -0.000 0.000 0.211 186 D C 0.924 177.237 176.300 0.021 0.000 1.178 186 D CA 2.213 56.224 54.000 0.018 0.000 0.905 186 D CB -1.446 39.365 40.800 0.018 0.000 1.057 186 D HN 1.582 nan 8.370 nan 0.000 0.375 187 Q N -1.513 118.301 119.800 0.024 0.000 2.457 187 Q HA -0.255 4.085 4.340 -0.000 0.000 0.283 187 Q C -0.770 175.249 176.000 0.030 0.000 1.234 187 Q CA 1.481 57.300 55.803 0.027 0.000 0.877 187 Q CB -1.077 27.675 28.738 0.023 0.000 1.250 187 Q HN 0.602 nan 8.270 nan 0.000 0.481 188 K N 0.945 121.365 120.400 0.034 0.000 2.201 188 K HA 0.465 4.785 4.320 -0.000 0.000 0.278 188 K C -0.372 176.259 176.600 0.052 0.000 1.027 188 K CA -0.392 55.918 56.287 0.037 0.000 0.909 188 K CB 1.285 33.804 32.500 0.032 0.000 1.062 188 K HN 0.114 nan 8.250 nan 0.000 0.465 189 D N 0.331 120.765 120.400 0.057 0.000 2.725 189 D HA 0.162 4.802 4.640 -0.000 0.000 0.292 189 D C -0.905 175.440 176.300 0.075 0.000 1.288 189 D CA -0.413 53.634 54.000 0.078 0.000 0.784 189 D CB 1.117 41.956 40.800 0.064 0.000 1.308 189 D HN 0.340 nan 8.370 nan 0.000 0.429 190 S N -0.472 115.281 115.700 0.088 0.000 2.671 190 S HA 0.748 5.218 4.470 -0.000 0.000 0.272 190 S C -0.183 174.441 174.600 0.040 0.000 1.174 190 S CA -0.567 57.673 58.200 0.067 0.000 1.004 190 S CB 1.276 64.513 63.200 0.062 0.000 1.077 190 S HN 0.724 nan 8.310 nan 0.000 0.553 191 C N -0.301 119.024 119.300 0.043 0.000 3.272 191 C HA 0.434 4.894 4.460 -0.000 0.000 0.363 191 C C -1.420 173.611 174.990 0.068 0.000 1.514 191 C CA -0.936 58.111 59.018 0.049 0.000 1.185 191 C CB 0.208 27.977 27.740 0.050 0.000 1.716 191 C HN 0.966 nan 8.230 nan 0.000 0.440 192 N N 0.860 119.607 118.700 0.078 0.000 2.359 192 N HA 0.404 5.144 4.740 -0.000 0.000 0.261 192 N C 0.851 176.427 175.510 0.110 0.000 1.267 192 N CA 2.045 55.155 53.050 0.100 0.000 0.864 192 N CB 0.257 38.799 38.487 0.091 0.000 1.063 192 N HN 1.355 nan 8.380 nan 0.000 0.474 193 G N 1.369 110.249 108.800 0.135 0.000 2.179 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 193 G C 0.285 175.263 174.900 0.129 0.000 0.990 193 G CA -0.024 45.158 45.100 0.137 0.000 0.646 193 G HN 0.585 nan 8.290 nan 0.000 0.517 194 D N 0.758 121.226 120.400 0.113 0.000 2.398 194 D HA 0.254 4.894 4.640 -0.000 0.000 0.210 194 D C 1.111 177.464 176.300 0.089 0.000 1.094 194 D CA 0.357 54.415 54.000 0.097 0.000 0.839 194 D CB 0.447 41.294 40.800 0.078 0.000 0.963 194 D HN 0.296 nan 8.370 nan 0.000 0.506 195 S N -0.254 115.509 115.700 0.105 0.000 2.558 195 S HA 0.297 4.767 4.470 -0.000 0.000 0.293 195 S C 1.576 176.179 174.600 0.005 0.000 1.292 195 S CA 0.915 59.168 58.200 0.088 0.000 1.063 195 S CB 0.847 64.139 63.200 0.154 0.000 0.831 195 S HN 0.488 nan 8.310 nan 0.000 0.499 196 G N 2.276 111.073 108.800 -0.005 0.000 2.205 196 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.261 196 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.261 196 G C 0.462 175.393 174.900 0.053 0.000 0.980 196 G CA 0.004 45.099 45.100 -0.009 0.000 0.632 196 G HN 1.141 nan 8.290 nan 0.000 0.533 197 G N 0.768 109.618 108.800 0.082 0.000 2.636 197 G HA2 0.520 4.480 3.960 -0.000 0.000 0.246 197 G HA3 0.520 4.480 3.960 -0.000 0.000 0.246 197 G C -1.700 173.286 174.900 0.142 0.000 1.216 197 G CA -0.027 45.139 45.100 0.111 0.000 0.854 197 G HN 0.380 nan 8.290 nan 0.000 0.572 198 P HA 0.308 nan 4.420 nan 0.000 0.286 198 P C -1.061 176.303 177.300 0.106 0.000 1.261 198 P CA -0.576 62.603 63.100 0.131 0.000 0.821 198 P CB 1.988 33.785 31.700 0.162 0.000 1.013 199 L N 4.312 125.571 121.223 0.059 0.000 2.377 199 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 199 L C -0.845 176.007 176.870 -0.030 0.000 0.991 199 L CA -0.689 54.137 54.840 -0.024 0.000 0.851 199 L CB 0.547 42.515 42.059 -0.152 0.000 1.218 199 L HN 0.149 nan 8.230 nan 0.000 0.420 200 I N 3.828 124.375 120.570 -0.039 0.000 2.353 200 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 200 I C -0.426 175.669 176.117 -0.036 0.000 0.992 200 I CA -0.459 60.798 61.300 -0.071 0.000 1.268 200 I CB 1.031 38.975 38.000 -0.094 0.000 1.387 200 I HN 0.566 nan 8.210 nan 0.000 0.478 201 c N 4.453 123.039 118.600 -0.023 0.000 2.383 201 c HA 0.346 4.916 4.570 -0.000 0.000 0.330 201 c C 0.485 174.598 174.090 0.039 0.000 1.168 201 c CA -0.941 55.379 56.329 -0.015 0.000 1.374 201 c CB -0.396 42.077 42.510 -0.061 0.000 2.014 201 c HN 0.988 nan 8.230 nan 0.000 0.439 202 N N 2.515 121.243 118.700 0.047 0.000 2.738 202 N HA -0.098 4.642 4.740 -0.000 0.000 0.249 202 N C 0.448 176.057 175.510 0.164 0.000 1.047 202 N CA 0.942 54.046 53.050 0.091 0.000 0.707 202 N CB -0.886 37.652 38.487 0.085 0.000 0.937 202 N HN 1.542 nan 8.380 nan 0.000 0.545 209 L N 2.550 123.735 121.223 -0.063 0.000 2.325 209 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 209 L C 0.692 177.565 176.870 0.004 0.000 1.089 209 L CA 0.486 55.264 54.840 -0.103 0.000 0.836 209 L CB 0.983 42.978 42.059 -0.107 0.000 1.184 209 L HN 0.807 nan 8.230 nan 0.000 0.444 210 Q N 3.479 123.281 119.800 0.003 0.000 2.324 210 Q HA 0.411 4.751 4.340 -0.000 0.000 0.207 210 Q C 0.480 176.559 176.000 0.132 0.000 0.928 210 Q CA 0.858 56.654 55.803 -0.012 0.000 0.890 210 Q CB 0.552 29.234 28.738 -0.094 0.000 1.001 210 Q HN 0.836 nan 8.270 nan 0.000 0.517 211 G N -1.222 107.714 108.800 0.227 0.000 2.663 211 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 211 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 211 G C -1.915 173.146 174.900 0.269 0.000 1.372 211 G CA -0.809 44.513 45.100 0.370 0.000 0.781 211 G HN 0.072 nan 8.290 nan 0.000 0.491 212 L N 0.191 121.587 121.223 0.289 0.000 2.381 212 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 212 L C 0.028 177.034 176.870 0.228 0.000 0.997 212 L CA -1.193 53.780 54.840 0.222 0.000 0.818 212 L CB 2.407 44.543 42.059 0.127 0.000 1.310 212 L HN 0.285 nan 8.230 nan 0.000 0.416 213 V N 1.928 121.952 119.914 0.184 0.000 2.458 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.287 213 V C 0.829 176.904 176.094 -0.031 0.000 1.009 213 V CA 0.774 63.056 62.300 -0.029 0.000 1.091 213 V CB 0.730 32.579 31.823 0.043 0.000 0.960 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 4.661 120.272 115.700 -0.148 0.000 2.783 214 S HA 0.464 4.934 4.470 -0.000 0.000 0.205 214 S C 0.113 174.824 174.600 0.185 0.000 0.910 214 S CA 0.380 58.644 58.200 0.108 0.000 0.861 214 S CB 0.344 63.578 63.200 0.057 0.000 0.830 214 S HN 0.737 nan 8.310 nan 0.000 0.630 215 F N -1.468 118.373 119.950 -0.182 0.000 2.985 215 F HA 0.812 5.339 4.527 -0.000 0.000 0.322 215 F C -0.406 175.294 175.800 -0.167 0.000 1.187 215 F CA -0.328 57.583 58.000 -0.148 0.000 0.910 215 F CB 0.996 39.915 39.000 -0.136 0.000 1.411 215 F HN 0.437 nan 8.300 nan 0.000 0.492 216 G N 0.706 109.629 108.800 0.205 0.000 2.387 216 G HA2 0.394 4.354 3.960 -0.000 0.000 0.294 216 G HA3 0.394 4.354 3.960 -0.000 0.000 0.294 216 G C -2.189 172.878 174.900 0.278 0.000 1.509 216 G CA -1.332 43.861 45.100 0.156 0.000 0.806 216 G HN 0.761 nan 8.290 nan 0.000 0.546 217 K N -0.456 120.113 120.400 0.282 0.000 2.336 217 K HA 0.526 4.846 4.320 -0.000 0.000 0.262 217 K C 0.359 177.019 176.600 0.099 0.000 0.992 217 K CA 0.571 56.955 56.287 0.161 0.000 0.927 217 K CB 0.938 33.489 32.500 0.084 0.000 0.956 217 K HN 0.805 nan 8.250 nan 0.000 0.495 218 A N 2.550 125.411 122.820 0.070 0.000 2.374 218 A HA 0.517 4.837 4.320 -0.000 0.000 0.317 218 A C -2.028 175.578 177.584 0.036 0.000 1.094 218 A CA -1.402 50.666 52.037 0.052 0.000 0.765 218 A CB 0.678 19.707 19.000 0.048 0.000 1.268 218 A HN 0.620 nan 8.150 nan 0.000 0.438 219 P HA 0.140 nan 4.420 nan 0.000 0.323 219 P C 1.054 178.378 177.300 0.039 0.000 1.435 219 P CA 0.887 64.007 63.100 0.035 0.000 0.853 219 P CB -0.318 31.398 31.700 0.028 0.000 2.066 220 G N -0.385 108.439 108.800 0.039 0.000 2.420 220 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.305 220 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.305 220 G C 0.196 175.115 174.900 0.031 0.000 0.971 220 G CA 0.550 45.672 45.100 0.036 0.000 0.843 220 G HN 0.614 nan 8.290 nan 0.000 0.512 221 Q N -0.935 118.883 119.800 0.031 0.000 2.293 221 Q HA 0.462 4.802 4.340 -0.000 0.000 0.251 221 Q C 0.576 176.590 176.000 0.023 0.000 0.930 221 Q CA -0.820 54.996 55.803 0.023 0.000 0.893 221 Q CB 1.954 30.703 28.738 0.018 0.000 1.215 221 Q HN 0.115 nan 8.270 nan 0.000 0.425 222 V N 2.051 121.975 119.914 0.017 0.000 2.599 222 V HA 0.104 4.223 4.120 -0.000 0.000 0.300 222 V C 1.307 177.408 176.094 0.012 0.000 1.034 222 V CA 1.710 64.019 62.300 0.016 0.000 1.115 222 V CB 0.395 32.225 31.823 0.011 0.000 0.934 222 V HN 1.148 nan 8.190 nan 0.000 0.485 223 G N 3.920 112.730 108.800 0.016 0.000 2.179 223 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 223 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 223 G C 0.016 174.920 174.900 0.007 0.000 0.977 223 G CA 0.050 45.156 45.100 0.010 0.000 0.641 223 G HN 1.045 nan 8.290 nan 0.000 0.533 224 V N 2.146 122.073 119.914 0.021 0.000 2.320 224 V HA 0.418 4.538 4.120 -0.000 0.000 0.268 224 V C -1.445 174.703 176.094 0.089 0.000 1.021 224 V CA -1.380 60.936 62.300 0.026 0.000 0.813 224 V CB 1.429 33.257 31.823 0.007 0.000 1.054 224 V HN 0.241 nan 8.190 nan 0.000 0.444 225 P HA 0.250 nan 4.420 nan 0.000 0.273 225 P C 0.358 177.742 177.300 0.140 0.000 1.250 225 P CA 0.291 63.475 63.100 0.140 0.000 0.793 225 P CB 1.186 32.973 31.700 0.145 0.000 1.011 226 G N -0.431 108.395 108.800 0.043 0.000 2.477 226 G HA2 0.500 4.460 3.960 -0.000 0.000 0.304 226 G HA3 0.500 4.460 3.960 -0.000 0.000 0.304 226 G C -0.778 173.865 174.900 -0.428 0.000 1.175 226 G CA -0.574 44.422 45.100 -0.173 0.000 0.907 226 G HN 0.346 nan 8.290 nan 0.000 0.509 227 V N 0.298 119.691 119.914 -0.867 0.000 2.532 227 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 227 V C -0.994 174.456 176.094 -1.073 0.000 1.041 227 V CA -0.528 61.146 62.300 -1.043 0.000 0.926 227 V CB 1.078 31.837 31.823 -1.774 0.000 0.992 227 V HN 0.621 nan 8.190 nan 0.000 0.457 228 Y N 0.051 119.931 120.300 -0.701 0.000 2.524 228 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 228 Y C 0.596 176.277 175.900 -0.365 0.000 1.005 228 Y CA -0.864 56.908 58.100 -0.547 0.000 1.025 228 Y CB 1.943 39.927 38.460 -0.793 0.000 1.275 228 Y HN 0.558 nan 8.280 nan 0.000 0.460 229 T N 1.800 116.395 114.554 0.069 0.000 2.853 229 T HA -0.029 4.321 4.350 -0.000 0.000 0.298 229 T C 0.241 175.198 174.700 0.429 0.000 0.978 229 T CA -0.126 62.095 62.100 0.202 0.000 1.152 229 T CB -0.090 68.870 68.868 0.152 0.000 0.914 229 T HN 0.394 nan 8.240 nan 0.000 0.539 230 N N 3.416 122.414 118.700 0.498 0.000 2.968 230 N HA 0.135 4.875 4.740 -0.000 0.000 0.271 230 N C 1.183 176.905 175.510 0.355 0.000 1.174 230 N CA -0.321 53.035 53.050 0.511 0.000 1.096 230 N CB -0.474 38.231 38.487 0.364 0.000 1.403 230 N HN 0.551 nan 8.380 nan 0.000 0.522 231 L N 0.593 122.032 121.223 0.360 0.000 2.129 231 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 231 L C 2.371 179.349 176.870 0.180 0.000 1.087 231 L CA 0.980 56.023 54.840 0.339 0.000 0.757 231 L CB -0.819 41.383 42.059 0.238 0.000 0.896 231 L HN 0.616 nan 8.230 nan 0.000 0.434 232 c N -1.405 117.217 118.600 0.038 0.000 2.413 232 c HA -0.076 4.494 4.570 -0.000 0.000 0.292 232 c C 2.264 176.295 174.090 -0.099 0.000 1.435 232 c CA 0.020 56.322 56.329 -0.045 0.000 1.791 232 c CB -0.944 41.497 42.510 -0.115 0.000 1.784 232 c HN 0.361 nan 8.230 nan 0.000 0.548 233 K N 0.053 120.337 120.400 -0.192 0.000 2.361 233 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 233 K C 0.344 176.576 176.600 -0.613 0.000 1.032 233 K CA 0.546 56.542 56.287 -0.485 0.000 1.048 233 K CB -0.101 31.937 32.500 -0.770 0.000 0.842 233 K HN 0.647 nan 8.250 nan 0.000 0.526 234 F N 0.770 120.768 119.950 0.080 0.000 2.735 234 F HA 0.075 4.602 4.527 -0.000 0.000 0.304 234 F C 1.806 177.730 175.800 0.206 0.000 1.119 234 F CA -0.227 57.874 58.000 0.168 0.000 1.280 234 F CB -0.179 38.927 39.000 0.176 0.000 0.994 234 F HN -0.107 nan 8.300 nan 0.000 0.520 235 T N -2.121 112.564 114.554 0.219 0.000 2.622 235 T HA -0.301 4.049 4.350 -0.000 0.000 0.266 235 T C 1.857 176.648 174.700 0.151 0.000 1.047 235 T CA 1.878 64.072 62.100 0.156 0.000 1.159 235 T CB -0.482 68.430 68.868 0.073 0.000 0.863 235 T HN 0.428 nan 8.240 nan 0.000 0.422 236 E N -0.108 120.174 120.200 0.138 0.000 2.086 236 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 236 E C 1.941 178.642 176.600 0.168 0.000 1.012 236 E CA 1.634 58.106 56.400 0.120 0.000 0.812 236 E CB -0.442 29.324 29.700 0.109 0.000 0.743 236 E HN 0.740 nan 8.360 nan 0.000 0.453 237 W N 1.121 122.478 121.300 0.095 0.000 2.355 237 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 237 W C 1.930 178.453 176.519 0.008 0.000 1.206 237 W CA 1.873 59.265 57.345 0.078 0.000 1.284 237 W CB -0.339 29.245 29.460 0.206 0.000 1.145 237 W HN 0.069 nan 8.180 nan 0.000 0.502 238 I N 0.487 121.186 120.570 0.216 0.000 2.248 238 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 238 I C 2.264 178.186 176.117 -0.325 0.000 1.107 238 I CA 1.816 63.047 61.300 -0.116 0.000 1.373 238 I CB -0.682 37.368 38.000 0.084 0.000 1.055 238 I HN 0.041 nan 8.210 nan 0.000 0.418 239 E N 1.422 121.520 120.200 -0.170 0.000 2.008 239 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 239 E C 2.088 178.535 176.600 -0.255 0.000 0.986 239 E CA 1.358 57.649 56.400 -0.181 0.000 0.807 239 E CB -0.167 29.489 29.700 -0.072 0.000 0.766 239 E HN 0.191 nan 8.360 nan 0.000 0.450 240 K N -0.756 119.515 120.400 -0.215 0.000 2.293 240 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 240 K C 1.683 178.084 176.600 -0.332 0.000 1.045 240 K CA 1.769 57.929 56.287 -0.210 0.000 0.933 240 K CB -0.118 32.298 32.500 -0.140 0.000 0.736 240 K HN 0.127 nan 8.250 nan 0.000 0.463 241 T N -0.422 113.793 114.554 -0.565 0.000 2.837 241 T HA -0.032 4.318 4.350 -0.000 0.000 0.248 241 T C 1.735 176.011 174.700 -0.707 0.000 1.033 241 T CA 0.950 62.635 62.100 -0.692 0.000 1.150 241 T CB -0.071 68.104 68.868 -1.154 0.000 0.865 241 T HN -0.041 nan 8.240 nan 0.000 0.425 242 V N 1.585 120.925 119.914 -0.957 0.000 2.324 242 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 242 V C 2.454 178.283 176.094 -0.442 0.000 1.060 242 V CA 1.813 63.364 62.300 -1.248 0.000 1.042 242 V CB -0.520 30.635 31.823 -1.113 0.000 0.650 242 V HN 0.344 nan 8.190 nan 0.000 0.450 243 Q N 0.074 119.703 119.800 -0.284 0.000 1.638 243 Q HA 0.243 4.582 4.340 -0.000 0.000 0.436 243 Q C 1.269 177.243 176.000 -0.042 0.000 0.941 243 Q CA 1.261 57.006 55.803 -0.097 0.000 0.899 243 Q CB -0.818 27.872 28.738 -0.078 0.000 0.930 243 Q HN 0.582 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.784 122.820 -0.060 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 244 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486