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 2bdh_1_B 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 0.000 176.133 176.117 0.027 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 -0.008 0.000 1.214 17 I N 3.773 124.363 120.570 0.032 0.000 2.433 17 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 17 I C 0.829 176.962 176.117 0.027 0.000 1.001 17 I CA -0.533 60.786 61.300 0.032 0.000 1.119 17 I CB 1.047 39.070 38.000 0.037 0.000 1.289 17 I HN 0.712 nan 8.210 nan 0.000 0.438 18 N N 2.866 121.580 118.700 0.024 0.000 2.738 18 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 18 N C 0.353 175.873 175.510 0.016 0.000 1.047 18 N CA 0.584 53.646 53.050 0.020 0.000 0.707 18 N CB -0.376 38.124 38.487 0.023 0.000 0.937 18 N HN 0.957 nan 8.380 nan 0.000 0.545 19 G N -0.413 108.394 108.800 0.011 0.000 3.016 19 G HA2 0.620 4.580 3.960 -0.000 0.000 0.270 19 G HA3 0.620 4.580 3.960 -0.000 0.000 0.270 19 G C -0.317 174.583 174.900 -0.001 0.000 1.352 19 G CA -0.414 44.688 45.100 0.003 0.000 1.060 19 G HN 0.189 nan 8.290 nan 0.000 0.538 20 E N -1.114 119.081 120.200 -0.009 0.000 2.639 20 E HA 0.370 4.720 4.350 -0.000 0.000 0.219 20 E C -1.329 175.258 176.600 -0.022 0.000 0.800 20 E CA -0.671 55.725 56.400 -0.008 0.000 1.002 20 E CB 1.020 30.718 29.700 -0.004 0.000 1.621 20 E HN 0.266 nan 8.360 nan 0.000 0.396 21 D N 0.672 121.063 120.400 -0.015 0.000 2.381 21 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 21 D C -0.875 175.408 176.300 -0.029 0.000 1.068 21 D CA -0.369 53.615 54.000 -0.027 0.000 0.832 21 D CB 0.663 41.475 40.800 0.020 0.000 1.101 21 D HN 0.314 nan 8.370 nan 0.000 0.515 22 c N 1.904 120.452 118.600 -0.087 0.000 2.597 22 c HA 0.104 4.674 4.570 -0.000 0.000 0.412 22 c C 1.214 175.313 174.090 0.015 0.000 1.348 22 c CA -0.419 55.869 56.329 -0.069 0.000 1.769 22 c CB -0.380 42.041 42.510 -0.147 0.000 2.641 22 c HN 0.512 nan 8.230 nan 0.000 0.612 23 S N 4.127 119.833 115.700 0.010 0.000 2.568 23 S HA 0.119 4.589 4.470 -0.000 0.000 0.282 23 S C -2.124 172.489 174.600 0.022 0.000 1.338 23 S CA -0.324 57.886 58.200 0.017 0.000 1.045 23 S CB 0.067 63.260 63.200 -0.012 0.000 0.873 23 S HN 0.587 nan 8.310 nan 0.000 0.516 24 P HA -0.085 nan 4.420 nan 0.000 0.257 24 P C -0.125 177.002 177.300 -0.287 0.000 1.153 24 P CA 0.693 63.554 63.100 -0.398 0.000 0.762 24 P CB -0.125 31.256 31.700 -0.532 0.000 0.743 25 H N 0.720 119.861 119.070 0.118 0.000 2.594 25 H HA -0.157 4.399 4.556 -0.000 0.000 0.316 25 H C 0.839 176.097 175.328 -0.116 0.000 1.107 25 H CA 1.107 57.148 56.048 -0.013 0.000 1.133 25 H CB -2.186 27.557 29.762 -0.031 0.000 1.459 25 H HN 0.517 nan 8.280 nan 0.000 0.411 26 S N -0.931 114.722 115.700 -0.078 0.000 2.593 26 S HA 0.046 4.516 4.470 -0.000 0.000 0.217 26 S C 0.842 175.208 174.600 -0.390 0.000 0.966 26 S CA -0.085 58.026 58.200 -0.148 0.000 0.914 26 S CB 0.567 63.721 63.200 -0.076 0.000 0.776 26 S HN 0.313 nan 8.310 nan 0.000 0.523 27 Q N 1.208 120.661 119.800 -0.577 0.000 2.719 27 Q HA 0.277 4.617 4.340 -0.000 0.000 0.376 27 Q C -2.374 172.890 176.000 -1.226 0.000 0.856 27 Q CA -1.575 53.466 55.803 -1.270 0.000 1.038 27 Q CB 0.971 29.276 28.738 -0.722 0.000 1.418 27 Q HN 0.342 nan 8.270 nan 0.000 0.395 28 P HA -0.145 nan 4.420 nan 0.000 0.231 28 P C 0.390 177.556 177.300 -0.224 0.000 1.154 28 P CA 1.060 63.918 63.100 -0.404 0.000 0.762 28 P CB -0.178 31.394 31.700 -0.213 0.000 0.790 29 W N -0.838 120.480 121.300 0.031 0.000 2.872 29 W HA 0.369 5.029 4.660 -0.000 0.000 0.266 29 W C 0.859 177.403 176.519 0.042 0.000 1.276 29 W CA -0.457 56.907 57.345 0.031 0.000 1.471 29 W CB -1.479 27.991 29.460 0.017 0.000 1.071 29 W HN -0.186 nan 8.180 nan 0.000 0.619 30 Q N 2.562 122.354 119.800 -0.014 0.000 2.369 30 Q HA 0.353 4.693 4.340 -0.000 0.000 0.295 30 Q C -0.542 175.554 176.000 0.159 0.000 1.075 30 Q CA 1.088 56.940 55.803 0.082 0.000 0.941 30 Q CB 0.755 29.422 28.738 -0.119 0.000 1.260 30 Q HN 0.284 nan 8.270 nan 0.000 0.417 31 A N 2.591 125.539 122.820 0.213 0.000 2.455 31 A HA 0.784 5.104 4.320 -0.000 0.000 0.300 31 A C -1.417 176.332 177.584 0.275 0.000 1.040 31 A CA -0.229 51.930 52.037 0.204 0.000 0.697 31 A CB 1.573 20.642 19.000 0.116 0.000 1.265 31 A HN 0.855 nan 8.150 nan 0.000 0.407 32 A N 2.264 125.196 122.820 0.186 0.000 2.253 32 A HA 0.632 4.952 4.320 -0.000 0.000 0.316 32 A C -0.775 176.764 177.584 -0.075 0.000 1.327 32 A CA -0.299 51.755 52.037 0.027 0.000 0.917 32 A CB -0.191 18.547 19.000 -0.437 0.000 1.162 32 A HN 0.735 nan 8.150 nan 0.000 0.535 33 L N 3.148 124.286 121.223 -0.141 0.000 2.305 33 L HA 0.571 4.910 4.340 -0.000 0.000 0.281 33 L C 0.233 176.980 176.870 -0.206 0.000 1.085 33 L CA 0.182 54.905 54.840 -0.195 0.000 0.813 33 L CB 1.467 43.292 42.059 -0.389 0.000 1.157 33 L HN 0.628 nan 8.230 nan 0.000 0.436 34 V N 0.980 120.984 119.914 0.149 0.000 3.049 34 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 34 V C -0.318 176.011 176.094 0.391 0.000 1.148 34 V CA -0.993 61.508 62.300 0.335 0.000 0.990 34 V CB 2.043 33.928 31.823 0.103 0.000 1.039 34 V HN 0.660 nan 8.190 nan 0.000 0.430 35 M N 0.836 120.594 119.600 0.263 0.000 2.613 35 M HA 0.515 4.995 4.480 -0.000 0.000 0.301 35 M C 0.876 177.176 176.300 0.000 0.000 1.205 35 M CA -0.680 54.628 55.300 0.013 0.000 0.950 35 M CB 1.402 33.887 32.600 -0.192 0.000 1.585 35 M HN 0.811 nan 8.290 nan 0.000 0.490 36 E N 0.735 120.910 120.200 -0.042 0.000 2.339 36 E HA -0.184 4.166 4.350 -0.000 0.000 0.201 36 E C 0.880 177.464 176.600 -0.026 0.000 1.015 36 E CA 1.593 57.973 56.400 -0.033 0.000 0.841 36 E CB -0.336 29.336 29.700 -0.047 0.000 0.754 36 E HN 0.530 nan 8.360 nan 0.000 0.508 37 N N -0.243 118.440 118.700 -0.030 0.000 2.324 37 N HA 0.024 4.764 4.740 -0.000 0.000 0.192 37 N C 0.442 175.953 175.510 0.003 0.000 1.046 37 N CA 1.074 54.112 53.050 -0.020 0.000 0.898 37 N CB 0.306 38.773 38.487 -0.034 0.000 1.079 37 N HN 0.224 nan 8.380 nan 0.000 0.456 41 F N 0.943 120.923 119.950 0.051 0.000 2.743 41 F HA 0.562 5.089 4.527 -0.000 0.000 0.356 41 F C -0.015 175.846 175.800 0.102 0.000 0.845 41 F CA -0.569 57.475 58.000 0.073 0.000 1.058 41 F CB 0.074 39.108 39.000 0.058 0.000 0.952 41 F HN 0.341 nan 8.300 nan 0.000 0.620 42 c N 0.599 118.774 118.600 -0.708 0.000 3.171 42 c HA 0.803 5.373 4.570 -0.000 0.000 0.308 42 c C 0.136 174.082 174.090 -0.241 0.000 1.334 42 c CA -0.371 55.718 56.329 -0.400 0.000 1.473 42 c CB 1.566 43.788 42.510 -0.481 0.000 1.866 42 c HN 0.482 nan 8.230 nan 0.000 0.465 43 S N -0.492 115.176 115.700 -0.055 0.000 2.768 43 S HA 0.964 5.434 4.470 -0.000 0.000 0.300 43 S C 0.049 174.658 174.600 0.015 0.000 1.122 43 S CA -0.268 57.973 58.200 0.070 0.000 0.995 43 S CB 1.724 64.995 63.200 0.118 0.000 1.195 43 S HN 1.221 nan 8.310 nan 0.000 0.547 44 G N -0.711 108.133 108.800 0.073 0.000 2.600 44 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 44 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 44 G C -2.053 172.916 174.900 0.115 0.000 1.408 44 G CA -0.482 44.653 45.100 0.057 0.000 0.782 44 G HN 0.641 nan 8.290 nan 0.000 0.482 45 V N 0.089 120.076 119.914 0.121 0.000 2.760 45 V HA 0.548 4.668 4.120 -0.000 0.000 0.309 45 V C -0.938 175.257 176.094 0.167 0.000 1.077 45 V CA -0.780 61.624 62.300 0.174 0.000 0.910 45 V CB 1.848 33.757 31.823 0.143 0.000 1.008 45 V HN 0.734 nan 8.190 nan 0.000 0.424 46 L N 5.496 126.844 121.223 0.209 0.000 2.261 46 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 46 L C 0.699 177.679 176.870 0.183 0.000 1.059 46 L CA 0.436 55.390 54.840 0.189 0.000 0.816 46 L CB 1.316 43.484 42.059 0.181 0.000 1.191 46 L HN 0.637 nan 8.230 nan 0.000 0.431 47 V N 1.489 121.512 119.914 0.183 0.000 3.645 47 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 47 V C 0.277 176.490 176.094 0.198 0.000 1.356 47 V CA 0.013 62.405 62.300 0.153 0.000 1.051 47 V CB -0.439 31.458 31.823 0.123 0.000 0.828 47 V HN 0.829 nan 8.190 nan 0.000 0.441 48 H N -0.023 119.134 119.070 0.145 0.000 3.029 48 H HA 0.387 4.943 4.556 -0.000 0.000 0.358 48 H C -2.921 172.503 175.328 0.161 0.000 1.129 48 H CA -1.180 54.965 56.048 0.161 0.000 1.230 48 H CB 2.639 32.539 29.762 0.230 0.000 1.827 48 H HN -0.161 nan 8.280 nan 0.000 0.530 49 P HA -0.150 nan 4.420 nan 0.000 0.221 49 P C 0.727 178.174 177.300 0.246 0.000 1.141 49 P CA 1.490 64.672 63.100 0.135 0.000 0.794 49 P CB 0.299 31.995 31.700 -0.008 0.000 0.764 50 Q N -3.498 116.595 119.800 0.488 0.000 2.127 50 Q HA 0.118 4.458 4.340 -0.000 0.000 0.222 50 Q C -0.828 175.055 176.000 -0.194 0.000 0.794 50 Q CA -0.205 55.646 55.803 0.081 0.000 1.010 50 Q CB 0.478 29.211 28.738 -0.008 0.000 1.170 50 Q HN 0.128 nan 8.270 nan 0.000 0.479 51 W N -0.095 121.247 121.300 0.070 0.000 2.819 51 W HA 0.587 5.247 4.660 -0.000 0.000 0.337 51 W C -0.934 175.600 176.519 0.024 0.000 1.077 51 W CA -0.655 56.685 57.345 -0.008 0.000 1.226 51 W CB 1.731 31.146 29.460 -0.075 0.000 1.419 51 W HN -0.309 nan 8.180 nan 0.000 0.502 52 V N 4.144 124.204 119.914 0.243 0.000 2.604 52 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 52 V C -1.001 175.182 176.094 0.148 0.000 1.043 52 V CA -1.080 61.305 62.300 0.141 0.000 0.888 52 V CB 1.753 33.587 31.823 0.018 0.000 0.995 52 V HN 0.353 nan 8.190 nan 0.000 0.429 53 L N 4.215 125.513 121.223 0.126 0.000 2.307 53 L HA 0.844 5.184 4.340 -0.000 0.000 0.284 53 L C -0.089 176.826 176.870 0.076 0.000 1.023 53 L CA 0.883 55.792 54.840 0.115 0.000 0.810 53 L CB 1.669 43.799 42.059 0.119 0.000 1.231 53 L HN 0.770 nan 8.230 nan 0.000 0.423 54 S N 3.111 118.846 115.700 0.058 0.000 2.625 54 S HA 0.859 5.329 4.470 -0.000 0.000 0.271 54 S C -1.087 173.512 174.600 -0.002 0.000 1.161 54 S CA -0.253 57.957 58.200 0.015 0.000 0.820 54 S CB 1.271 64.449 63.200 -0.036 0.000 1.137 54 S HN 0.986 nan 8.310 nan 0.000 0.470 55 A N 1.481 124.268 122.820 -0.057 0.000 2.488 55 A HA 0.608 4.928 4.320 -0.000 0.000 0.249 55 A C 1.455 178.937 177.584 -0.170 0.000 1.083 55 A CA 0.362 52.344 52.037 -0.092 0.000 0.768 55 A CB -0.264 18.651 19.000 -0.142 0.000 1.017 55 A HN 1.501 nan 8.150 nan 0.000 0.496 56 A N 2.077 124.791 122.820 -0.177 0.000 1.948 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 56 A C 1.741 179.108 177.584 -0.362 0.000 1.177 56 A CA 1.827 53.648 52.037 -0.360 0.000 0.636 56 A CB -1.038 17.494 19.000 -0.781 0.000 0.815 56 A HN 1.137 nan 8.150 nan 0.000 0.449 57 H N -2.153 116.798 119.070 -0.199 0.000 2.568 57 H HA 0.019 4.575 4.556 -0.000 0.000 0.275 57 H C 1.033 176.458 175.328 0.162 0.000 1.028 57 H CA 1.055 57.135 56.048 0.053 0.000 1.173 57 H CB -0.681 29.214 29.762 0.221 0.000 1.335 57 H HN 0.419 nan 8.280 nan 0.000 0.614 58 c N 0.468 119.019 118.600 -0.082 0.000 3.038 58 c HA 0.160 4.730 4.570 -0.000 0.000 0.279 58 c C 0.899 175.187 174.090 0.330 0.000 1.276 58 c CA -0.874 55.536 56.329 0.135 0.000 1.697 58 c CB -1.609 40.900 42.510 -0.001 0.000 2.032 58 c HN 0.537 nan 8.230 nan 0.000 0.636 59 F N 3.137 123.163 119.950 0.127 0.000 2.637 59 F HA 0.144 4.671 4.527 -0.000 0.000 0.372 59 F C 0.385 176.266 175.800 0.135 0.000 1.107 59 F CA 1.445 59.556 58.000 0.185 0.000 1.325 59 F CB 0.492 39.534 39.000 0.070 0.000 1.016 59 F HN 0.263 nan 8.300 nan 0.000 0.593 60 Q N 4.062 123.178 119.800 -1.140 0.000 2.534 60 Q HA 0.199 4.538 4.340 -0.000 0.000 0.290 60 Q C 0.177 175.322 176.000 -1.424 0.000 0.991 60 Q CA -0.803 54.283 55.803 -1.196 0.000 0.783 60 Q CB 1.464 29.609 28.738 -0.989 0.000 1.470 60 Q HN 0.629 nan 8.270 nan 0.000 0.406 61 N N 0.366 118.554 118.700 -0.853 0.000 2.109 61 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 61 N C 0.527 175.778 175.510 -0.432 0.000 1.034 61 N CA 1.188 53.947 53.050 -0.484 0.000 0.846 61 N CB 0.238 38.572 38.487 -0.254 0.000 1.010 61 N HN 0.610 nan 8.380 nan 0.000 0.425 62 S N -0.925 114.469 115.700 -0.510 0.000 2.599 62 S HA 0.707 5.177 4.470 -0.000 0.000 0.294 62 S C -1.200 173.117 174.600 -0.473 0.000 1.094 62 S CA -0.813 57.196 58.200 -0.319 0.000 0.931 62 S CB 1.834 64.942 63.200 -0.154 0.000 1.093 62 S HN 0.149 nan 8.310 nan 0.000 0.488 63 Y N -0.733 119.541 120.300 -0.043 0.000 2.609 63 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 63 Y C -0.025 175.872 175.900 -0.005 0.000 1.058 63 Y CA -1.046 57.052 58.100 -0.002 0.000 1.055 63 Y CB 2.289 40.754 38.460 0.008 0.000 1.292 63 Y HN 0.681 nan 8.280 nan 0.000 0.476 64 T N 2.898 117.568 114.554 0.194 0.000 3.141 64 T HA 0.472 4.822 4.350 -0.000 0.000 0.377 64 T C -0.455 174.288 174.700 0.072 0.000 1.258 64 T CA -0.398 61.757 62.100 0.092 0.000 1.263 64 T CB -0.476 68.424 68.868 0.054 0.000 1.066 64 T HN 0.331 nan 8.240 nan 0.000 0.546 65 I N 1.873 122.472 120.570 0.049 0.000 2.474 65 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 65 I C 1.086 177.199 176.117 -0.006 0.000 1.048 65 I CA -0.365 60.942 61.300 0.012 0.000 1.383 65 I CB 0.940 38.934 38.000 -0.009 0.000 1.412 65 I HN 0.567 nan 8.210 nan 0.000 0.531 66 G N 7.350 116.136 108.800 -0.024 0.000 2.655 66 G HA2 0.577 4.537 3.960 -0.000 0.000 0.334 66 G HA3 0.577 4.537 3.960 -0.000 0.000 0.334 66 G C -0.349 174.561 174.900 0.015 0.000 1.099 66 G CA -0.406 44.671 45.100 -0.039 0.000 1.075 66 G HN 0.406 nan 8.290 nan 0.000 0.463 70 L N -1.231 120.095 121.223 0.171 0.000 2.874 70 L HA 0.747 5.087 4.340 -0.000 0.000 0.229 70 L C 1.132 178.277 176.870 0.459 0.000 1.200 70 L CA -0.681 54.309 54.840 0.249 0.000 0.976 70 L CB 1.236 43.387 42.059 0.154 0.000 1.887 70 L HN 0.306 nan 8.230 nan 0.000 0.543 71 H N -2.326 116.948 119.070 0.340 0.000 1.827 71 H HA 0.070 4.626 4.556 -0.000 0.000 0.121 71 H C 0.048 175.584 175.328 0.347 0.000 1.025 71 H CA 0.456 56.686 56.048 0.304 0.000 0.535 71 H CB 0.346 30.171 29.762 0.105 0.000 0.403 71 H HN 0.446 nan 8.280 nan 0.000 0.249 72 S N 0.645 116.556 115.700 0.352 0.000 2.638 72 S HA 0.412 4.882 4.470 -0.000 0.000 0.298 72 S C -0.146 174.435 174.600 -0.031 0.000 1.111 72 S CA -0.813 57.495 58.200 0.180 0.000 1.027 72 S CB 0.835 64.128 63.200 0.155 0.000 1.064 72 S HN 0.343 nan 8.310 nan 0.000 0.525 73 L N 3.422 124.545 121.223 -0.166 0.000 2.376 73 L HA 0.300 4.640 4.340 -0.000 0.000 0.250 73 L C 0.936 177.710 176.870 -0.160 0.000 1.335 73 L CA -0.030 54.624 54.840 -0.309 0.000 1.214 73 L CB -0.792 41.073 42.059 -0.323 0.000 1.395 73 L HN 0.873 nan 8.230 nan 0.000 0.424 74 A N 0.768 123.565 122.820 -0.038 0.000 1.757 74 A HA 0.001 4.321 4.320 -0.000 0.000 0.205 74 A C 1.551 179.129 177.584 -0.010 0.000 1.791 74 A CA 0.412 52.434 52.037 -0.025 0.000 1.282 74 A CB 0.008 18.987 19.000 -0.036 0.000 1.297 74 A HN 0.598 nan 8.150 nan 0.000 0.422 75 D N -0.192 120.201 120.400 -0.012 0.000 2.265 75 D HA -0.182 4.457 4.640 -0.000 0.000 0.208 75 D C 1.515 177.815 176.300 0.001 0.000 0.977 75 D CA 1.641 55.637 54.000 -0.007 0.000 0.871 75 D CB -0.140 40.655 40.800 -0.008 0.000 0.925 75 D HN 0.377 nan 8.370 nan 0.000 0.485 76 Q N -0.251 119.554 119.800 0.008 0.000 2.425 76 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 76 Q C -0.333 175.687 176.000 0.034 0.000 0.933 76 Q CA 0.386 56.200 55.803 0.019 0.000 0.939 76 Q CB 0.277 29.029 28.738 0.024 0.000 1.044 76 Q HN 0.187 nan 8.270 nan 0.000 0.513 77 E N 0.019 120.239 120.200 0.034 0.000 2.092 77 E HA 0.177 4.527 4.350 -0.000 0.000 0.271 77 E C -2.000 174.600 176.600 0.001 0.000 0.919 77 E CA -2.104 54.324 56.400 0.048 0.000 0.760 77 E CB 1.362 31.104 29.700 0.071 0.000 1.106 77 E HN 0.046 nan 8.360 nan 0.000 0.408 78 P HA -0.174 nan 4.420 nan 0.000 0.209 78 P C 0.782 178.051 177.300 -0.052 0.000 1.167 78 P CA 1.395 64.476 63.100 -0.030 0.000 0.941 78 P CB 0.267 31.949 31.700 -0.030 0.000 0.787 79 G N -1.086 107.657 108.800 -0.094 0.000 3.943 79 G HA2 0.315 4.275 3.960 -0.000 0.000 0.275 79 G HA3 0.315 4.275 3.960 -0.000 0.000 0.275 79 G C 0.027 174.872 174.900 -0.092 0.000 1.234 79 G CA -0.094 44.951 45.100 -0.091 0.000 1.522 79 G HN 0.346 nan 8.290 nan 0.000 0.636 80 S N -0.627 115.034 115.700 -0.065 0.000 2.738 80 S HA 0.746 5.215 4.470 -0.000 0.000 0.284 80 S C -0.366 174.215 174.600 -0.031 0.000 1.146 80 S CA -0.757 57.416 58.200 -0.046 0.000 0.997 80 S CB 2.024 65.209 63.200 -0.025 0.000 1.081 80 S HN 0.276 nan 8.310 nan 0.000 0.553 81 Q N -0.183 119.605 119.800 -0.021 0.000 2.295 81 Q HA 0.331 4.671 4.340 -0.000 0.000 0.268 81 Q C -1.632 174.359 176.000 -0.015 0.000 1.010 81 Q CA -0.460 55.332 55.803 -0.017 0.000 0.856 81 Q CB 1.998 30.728 28.738 -0.014 0.000 1.349 81 Q HN 0.599 nan 8.270 nan 0.000 0.412 82 M N 3.265 122.855 119.600 -0.017 0.000 3.307 82 M HA 0.244 4.724 4.480 -0.000 0.000 0.222 82 M C -0.437 175.857 176.300 -0.010 0.000 1.243 82 M CA -0.281 55.009 55.300 -0.016 0.000 1.270 82 M CB -0.069 32.519 32.600 -0.020 0.000 1.187 82 M HN 0.296 nan 8.290 nan 0.000 0.598 83 V N 1.050 120.959 119.914 -0.009 0.000 3.237 83 V HA 0.141 4.261 4.120 -0.000 0.000 0.305 83 V C 0.915 177.008 176.094 -0.001 0.000 1.096 83 V CA -0.232 62.062 62.300 -0.010 0.000 1.130 83 V CB 0.564 32.377 31.823 -0.016 0.000 1.048 83 V HN 0.502 nan 8.190 nan 0.000 0.484 84 E N 0.780 120.977 120.200 -0.005 0.000 2.299 84 E HA 0.835 5.185 4.350 -0.000 0.000 0.265 84 E C -0.591 176.010 176.600 0.002 0.000 0.911 84 E CA -0.623 55.784 56.400 0.011 0.000 0.789 84 E CB 2.305 32.007 29.700 0.004 0.000 1.246 84 E HN 0.886 nan 8.360 nan 0.000 0.427 85 A N 0.237 123.084 122.820 0.045 0.000 2.594 85 A HA 0.461 4.781 4.320 -0.000 0.000 0.296 85 A C -0.091 177.588 177.584 0.158 0.000 1.056 85 A CA -0.058 52.000 52.037 0.035 0.000 0.693 85 A CB 0.918 19.890 19.000 -0.046 0.000 1.278 85 A HN 0.584 nan 8.150 nan 0.000 0.408 86 S N 1.035 116.795 115.700 0.100 0.000 2.663 86 S HA 0.287 4.757 4.470 -0.000 0.000 0.247 86 S C 0.392 175.083 174.600 0.151 0.000 1.074 86 S CA 0.131 58.405 58.200 0.122 0.000 0.955 86 S CB -0.412 62.807 63.200 0.031 0.000 0.901 86 S HN 0.972 nan 8.310 nan 0.000 0.505 87 L N 3.115 124.382 121.223 0.073 0.000 2.410 87 L HA 0.498 4.837 4.340 -0.000 0.000 0.273 87 L C -0.994 175.959 176.870 0.138 0.000 1.144 87 L CA 0.364 55.251 54.840 0.078 0.000 0.863 87 L CB 1.021 43.062 42.059 -0.030 0.000 1.140 87 L HN 0.223 nan 8.230 nan 0.000 0.463 88 S N 3.267 119.127 115.700 0.267 0.000 2.548 88 S HA 0.540 5.010 4.470 -0.000 0.000 0.276 88 S C -0.975 173.825 174.600 0.333 0.000 1.129 88 S CA -0.565 57.844 58.200 0.349 0.000 0.931 88 S CB 2.134 65.681 63.200 0.579 0.000 1.068 88 S HN 0.330 nan 8.310 nan 0.000 0.480 89 V N 4.013 124.117 119.914 0.317 0.000 2.325 89 V HA 0.404 4.523 4.120 -0.000 0.000 0.280 89 V C 0.079 176.389 176.094 0.359 0.000 1.016 89 V CA -0.683 61.789 62.300 0.287 0.000 0.818 89 V CB 0.856 32.820 31.823 0.235 0.000 1.019 89 V HN 0.719 nan 8.190 nan 0.000 0.434 90 R N 1.963 122.590 120.500 0.211 0.000 2.490 90 R HA 0.334 4.674 4.340 -0.000 0.000 0.278 90 R C 0.302 176.651 176.300 0.081 0.000 1.069 90 R CA -0.745 55.421 56.100 0.111 0.000 1.080 90 R CB 0.667 30.911 30.300 -0.094 0.000 1.030 90 R HN 0.685 nan 8.270 nan 0.000 0.491 91 H N 3.826 122.710 119.070 -0.310 0.000 3.004 91 H HA 0.003 4.558 4.556 -0.000 0.000 0.316 91 H C -1.664 173.490 175.328 -0.289 0.000 1.014 91 H CA -1.463 54.147 56.048 -0.730 0.000 1.454 91 H CB 1.213 30.342 29.762 -1.054 0.000 1.472 91 H HN 0.343 nan 8.280 nan 0.000 0.571 92 P HA -0.148 nan 4.420 nan 0.000 0.218 92 P C 0.270 177.609 177.300 0.066 0.000 1.146 92 P CA 1.267 64.328 63.100 -0.065 0.000 0.820 92 P CB 0.356 31.986 31.700 -0.117 0.000 0.778 93 E N -1.871 118.482 120.200 0.254 0.000 2.423 93 E HA 0.057 4.407 4.350 -0.000 0.000 0.198 93 E C -0.095 176.520 176.600 0.025 0.000 1.038 93 E CA -0.657 55.819 56.400 0.127 0.000 1.011 93 E CB -0.723 29.057 29.700 0.134 0.000 1.118 93 E HN 0.350 nan 8.360 nan 0.000 0.451 94 Y N 2.221 122.488 120.300 -0.056 0.000 2.497 94 Y HA 0.017 4.567 4.550 -0.000 0.000 0.334 94 Y C 1.153 177.001 175.900 -0.088 0.000 1.199 94 Y CA -0.060 57.979 58.100 -0.101 0.000 1.425 94 Y CB 0.318 38.733 38.460 -0.075 0.000 1.291 94 Y HN 0.208 nan 8.280 nan 0.000 0.562 95 N N 3.369 121.509 118.700 -0.933 0.000 2.741 95 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 95 N C -1.178 174.089 175.510 -0.405 0.000 1.112 95 N CA 0.627 53.197 53.050 -0.799 0.000 0.750 95 N CB -0.417 37.466 38.487 -1.007 0.000 1.119 95 N HN 0.652 nan 8.380 nan 0.000 0.561 96 R N 0.242 120.555 120.500 -0.312 0.000 2.545 96 R HA 0.352 4.692 4.340 -0.000 0.000 0.289 96 R C -2.553 173.598 176.300 -0.250 0.000 1.327 96 R CA -1.095 54.875 56.100 -0.216 0.000 1.040 96 R CB 1.817 32.035 30.300 -0.136 0.000 1.176 96 R HN 0.103 nan 8.270 nan 0.000 0.518 97 P HA 0.014 nan 4.420 nan 0.000 0.272 97 P C -0.081 177.070 177.300 -0.249 0.000 1.254 97 P CA -0.812 62.163 63.100 -0.209 0.000 0.795 97 P CB 0.518 32.132 31.700 -0.143 0.000 1.022 98 L N 2.184 123.287 121.223 -0.200 0.000 2.678 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.285 98 L C 0.776 177.493 176.870 -0.255 0.000 1.233 98 L CA 0.986 55.688 54.840 -0.230 0.000 0.920 98 L CB -1.362 40.589 42.059 -0.180 0.000 1.176 98 L HN 0.390 nan 8.230 nan 0.000 0.495 99 L N 2.054 123.095 121.223 -0.303 0.000 5.174 99 L HA -0.297 4.043 4.340 -0.000 0.000 0.420 99 L C 0.952 177.789 176.870 -0.054 0.000 0.973 99 L CA 0.704 55.419 54.840 -0.209 0.000 1.381 99 L CB -2.089 39.732 42.059 -0.398 0.000 1.819 99 L HN 0.858 nan 8.230 nan 0.000 0.645 100 A N 0.392 123.093 122.820 -0.198 0.000 2.346 100 A HA 0.490 4.810 4.320 -0.000 0.000 0.252 100 A C 0.995 178.498 177.584 -0.135 0.000 1.089 100 A CA 0.762 52.654 52.037 -0.242 0.000 0.797 100 A CB -0.086 18.505 19.000 -0.682 0.000 1.047 100 A HN 0.562 nan 8.150 nan 0.000 0.494 101 N N 0.259 118.920 118.700 -0.065 0.000 2.669 101 N HA -0.157 4.582 4.740 -0.000 0.000 0.266 101 N C -0.880 174.598 175.510 -0.053 0.000 1.024 101 N CA 1.065 54.028 53.050 -0.145 0.000 0.766 101 N CB -0.702 37.536 38.487 -0.415 0.000 0.898 101 N HN 0.654 nan 8.380 nan 0.000 0.548 102 D N 1.333 121.780 120.400 0.078 0.000 2.631 102 D HA 0.311 4.951 4.640 -0.000 0.000 0.227 102 D C -0.389 175.911 176.300 0.000 0.000 1.146 102 D CA -0.298 53.815 54.000 0.189 0.000 1.009 102 D CB -0.099 40.890 40.800 0.315 0.000 1.057 102 D HN 0.544 nan 8.370 nan 0.000 0.509 103 L N -0.081 121.054 121.223 -0.147 0.000 2.506 103 L HA 0.687 5.027 4.340 -0.000 0.000 0.257 103 L C -1.317 175.525 176.870 -0.047 0.000 0.964 103 L CA -1.080 53.698 54.840 -0.103 0.000 0.836 103 L CB 1.992 43.965 42.059 -0.143 0.000 1.384 103 L HN 0.047 nan 8.230 nan 0.000 0.410 104 M N 2.102 121.760 119.600 0.097 0.000 2.520 104 M HA 0.613 5.093 4.480 -0.000 0.000 0.283 104 M C -2.215 174.238 176.300 0.256 0.000 1.237 104 M CA -0.721 54.719 55.300 0.234 0.000 0.885 104 M CB 2.555 35.248 32.600 0.154 0.000 1.727 104 M HN 0.652 nan 8.290 nan 0.000 0.468 105 L N 3.492 124.896 121.223 0.303 0.000 2.276 105 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 105 L C -0.983 176.120 176.870 0.387 0.000 1.024 105 L CA -0.603 54.406 54.840 0.280 0.000 0.826 105 L CB 1.491 43.576 42.059 0.042 0.000 1.211 105 L HN 0.697 nan 8.230 nan 0.000 0.422 106 I N 4.435 125.142 120.570 0.228 0.000 2.325 106 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 106 I C 0.273 176.287 176.117 -0.172 0.000 1.019 106 I CA -0.317 60.965 61.300 -0.030 0.000 1.302 106 I CB 1.156 38.968 38.000 -0.314 0.000 1.401 106 I HN 0.493 nan 8.210 nan 0.000 0.485 107 K N 7.806 127.898 120.400 -0.513 0.000 2.262 107 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 107 K C -0.551 175.690 176.600 -0.598 0.000 1.066 107 K CA -0.597 54.994 56.287 -1.160 0.000 0.901 107 K CB 0.686 32.367 32.500 -1.366 0.000 1.089 107 K HN 0.558 nan 8.250 nan 0.000 0.476 108 L N 4.056 124.970 121.223 -0.514 0.000 2.485 108 L HA -0.055 4.285 4.340 -0.000 0.000 0.275 108 L C 1.160 177.889 176.870 -0.235 0.000 1.207 108 L CA -0.323 54.354 54.840 -0.272 0.000 0.855 108 L CB 0.421 42.370 42.059 -0.182 0.000 1.114 108 L HN 0.753 nan 8.230 nan 0.000 0.485 109 D N 1.120 121.437 120.400 -0.137 0.000 2.182 109 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 109 D C 0.506 176.751 176.300 -0.093 0.000 0.986 109 D CA 1.465 55.404 54.000 -0.101 0.000 0.847 109 D CB 0.266 41.032 40.800 -0.056 0.000 0.942 109 D HN 0.523 nan 8.370 nan 0.000 0.467 110 E N -0.548 119.601 120.200 -0.085 0.000 2.321 110 E HA 0.199 4.549 4.350 -0.000 0.000 0.281 110 E C -1.099 175.473 176.600 -0.047 0.000 0.910 110 E CA -0.295 56.069 56.400 -0.059 0.000 0.770 110 E CB 1.731 31.409 29.700 -0.036 0.000 1.225 110 E HN -0.158 nan 8.360 nan 0.000 0.417 111 S N 1.835 117.518 115.700 -0.027 0.000 2.550 111 S HA 0.109 4.579 4.470 -0.000 0.000 0.285 111 S C 0.011 174.618 174.600 0.013 0.000 1.326 111 S CA -0.038 58.170 58.200 0.015 0.000 1.037 111 S CB 0.304 63.537 63.200 0.055 0.000 0.838 111 S HN 0.421 nan 8.310 nan 0.000 0.519 112 V N 1.969 121.898 119.914 0.026 0.000 2.815 112 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 112 V C -0.180 175.923 176.094 0.015 0.000 1.064 112 V CA -0.833 61.476 62.300 0.014 0.000 0.952 112 V CB 1.859 33.691 31.823 0.014 0.000 1.020 112 V HN 0.745 nan 8.190 nan 0.000 0.439 113 S N 2.466 118.169 115.700 0.005 0.000 2.438 113 S HA 0.403 4.873 4.470 -0.000 0.000 0.293 113 S C 0.023 174.622 174.600 -0.001 0.000 1.141 113 S CA -0.430 57.771 58.200 0.001 0.000 1.080 113 S CB 0.587 63.785 63.200 -0.003 0.000 0.978 113 S HN 0.904 nan 8.310 nan 0.000 0.479 114 E N 1.705 121.905 120.200 0.000 0.000 2.563 114 E HA 0.297 4.647 4.350 -0.000 0.000 0.260 114 E C 0.551 177.146 176.600 -0.009 0.000 1.391 114 E CA 0.133 56.534 56.400 0.001 0.000 1.079 114 E CB 0.398 30.101 29.700 0.006 0.000 0.984 114 E HN 0.763 nan 8.360 nan 0.000 0.563 115 S N -0.985 114.707 115.700 -0.013 0.000 2.682 115 S HA 0.044 4.514 4.470 -0.000 0.000 0.280 115 S C -0.257 174.326 174.600 -0.028 0.000 1.207 115 S CA -0.714 57.472 58.200 -0.024 0.000 0.987 115 S CB 0.336 63.512 63.200 -0.039 0.000 1.263 115 S HN 0.469 nan 8.310 nan 0.000 0.494 116 D N 0.850 121.226 120.400 -0.039 0.000 2.349 116 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 116 D C 1.303 177.567 176.300 -0.061 0.000 1.029 116 D CA 1.454 55.432 54.000 -0.036 0.000 0.879 116 D CB -0.060 40.723 40.800 -0.029 0.000 0.906 116 D HN 0.701 nan 8.370 nan 0.000 0.528 117 T N -3.118 111.377 114.554 -0.097 0.000 3.130 117 T HA 0.322 4.672 4.350 -0.000 0.000 0.288 117 T C 0.547 175.185 174.700 -0.104 0.000 0.936 117 T CA -0.377 61.632 62.100 -0.152 0.000 0.897 117 T CB 0.103 68.761 68.868 -0.351 0.000 1.178 117 T HN 0.004 nan 8.240 nan 0.000 0.543 118 I N 1.241 121.774 120.570 -0.063 0.000 2.531 118 I HA 0.553 4.723 4.170 -0.000 0.000 0.283 118 I C -0.807 175.313 176.117 0.006 0.000 1.083 118 I CA -0.763 60.520 61.300 -0.027 0.000 1.071 118 I CB 2.030 40.019 38.000 -0.018 0.000 1.210 118 I HN -0.004 nan 8.210 nan 0.000 0.450 119 R N 3.393 123.916 120.500 0.039 0.000 2.584 119 R HA 0.513 4.853 4.340 -0.000 0.000 0.276 119 R C -0.169 176.239 176.300 0.179 0.000 1.046 119 R CA -0.401 55.753 56.100 0.090 0.000 0.906 119 R CB 2.577 32.932 30.300 0.093 0.000 1.215 119 R HN 0.792 nan 8.270 nan 0.000 0.449 120 S N 3.163 118.949 115.700 0.144 0.000 2.634 120 S HA 0.428 4.898 4.470 -0.000 0.000 0.254 120 S C 0.344 175.052 174.600 0.180 0.000 1.299 120 S CA -0.520 57.779 58.200 0.164 0.000 0.974 120 S CB 0.777 64.032 63.200 0.092 0.000 1.001 120 S HN 0.589 nan 8.310 nan 0.000 0.584 121 I N -0.162 120.462 120.570 0.090 0.000 2.827 121 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 121 I C -0.813 175.258 176.117 -0.076 0.000 1.235 121 I CA -0.592 60.672 61.300 -0.062 0.000 1.021 121 I CB 2.204 40.027 38.000 -0.295 0.000 1.259 121 I HN 0.896 nan 8.210 nan 0.000 0.427 122 S N 6.369 121.992 115.700 -0.128 0.000 2.592 122 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 122 S C -0.225 174.419 174.600 0.074 0.000 1.326 122 S CA -0.588 57.598 58.200 -0.022 0.000 1.024 122 S CB 0.937 64.123 63.200 -0.023 0.000 0.921 122 S HN 0.408 nan 8.310 nan 0.000 0.527 123 I N 0.863 121.519 120.570 0.143 0.000 2.577 123 I HA 0.500 4.670 4.170 -0.000 0.000 0.305 123 I C 0.649 176.850 176.117 0.140 0.000 0.986 123 I CA -1.272 60.114 61.300 0.142 0.000 1.189 123 I CB 0.969 39.025 38.000 0.093 0.000 1.355 123 I HN 0.821 nan 8.210 nan 0.000 0.476 124 A N 3.999 126.855 122.820 0.060 0.000 2.290 124 A HA -0.075 4.245 4.320 -0.000 0.000 0.313 124 A C 0.690 178.152 177.584 -0.205 0.000 0.837 124 A CA 0.479 52.460 52.037 -0.093 0.000 1.319 124 A CB -0.845 18.125 19.000 -0.050 0.000 0.671 124 A HN 0.777 nan 8.150 nan 0.000 0.303 128 c N 1.680 120.175 118.600 -0.176 0.000 2.351 128 c HA 0.612 5.182 4.570 -0.000 0.000 0.359 128 c C -2.185 171.750 174.090 -0.259 0.000 1.193 128 c CA -0.866 55.334 56.329 -0.216 0.000 2.270 128 c CB 0.392 42.792 42.510 -0.182 0.000 2.369 128 c HN 0.579 nan 8.230 nan 0.000 0.553 129 P HA 0.080 nan 4.420 nan 0.000 0.263 129 P C 0.062 177.215 177.300 -0.245 0.000 1.175 129 P CA 0.691 63.533 63.100 -0.428 0.000 0.761 129 P CB 0.336 31.511 31.700 -0.876 0.000 0.794 133 G N 0.599 109.404 108.800 0.007 0.000 2.302 133 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 133 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 133 G C 0.460 175.362 174.900 0.003 0.000 0.995 133 G CA 0.669 45.773 45.100 0.007 0.000 0.622 133 G HN 1.237 nan 8.290 nan 0.000 0.538 134 N N 1.039 119.735 118.700 -0.007 0.000 2.412 134 N HA 0.255 4.994 4.740 -0.000 0.000 0.258 134 N C 0.055 175.564 175.510 -0.002 0.000 1.236 134 N CA 1.000 54.043 53.050 -0.012 0.000 0.882 134 N CB 0.864 39.333 38.487 -0.031 0.000 1.066 134 N HN 0.288 nan 8.380 nan 0.000 0.465 135 S N 2.608 118.307 115.700 -0.002 0.000 2.465 135 S HA 0.397 4.867 4.470 -0.000 0.000 0.279 135 S C -0.147 174.451 174.600 -0.004 0.000 1.201 135 S CA -0.639 57.562 58.200 0.001 0.000 1.053 135 S CB -0.177 63.026 63.200 0.005 0.000 0.953 135 S HN 0.510 nan 8.310 nan 0.000 0.488 136 c N 4.152 122.746 118.600 -0.010 0.000 2.967 136 c HA 0.815 5.385 4.570 -0.000 0.000 0.372 136 c C -0.415 173.664 174.090 -0.019 0.000 1.455 136 c CA -0.973 55.344 56.329 -0.020 0.000 1.638 136 c CB 0.969 43.454 42.510 -0.041 0.000 2.096 136 c HN 0.848 nan 8.230 nan 0.000 0.466 137 L N 0.893 122.106 121.223 -0.018 0.000 2.401 137 L HA 0.897 5.237 4.340 -0.000 0.000 0.266 137 L C -0.943 175.924 176.870 -0.005 0.000 0.991 137 L CA -0.222 54.618 54.840 -0.000 0.000 0.818 137 L CB 1.764 43.843 42.059 0.034 0.000 1.321 137 L HN 0.624 nan 8.230 nan 0.000 0.413 138 V N 3.933 123.846 119.914 -0.001 0.000 2.588 138 V HA 0.893 5.013 4.120 -0.000 0.000 0.304 138 V C -0.829 175.266 176.094 0.001 0.000 1.042 138 V CA 0.359 62.667 62.300 0.014 0.000 0.877 138 V CB 2.242 34.087 31.823 0.036 0.000 0.996 138 V HN 1.033 nan 8.190 nan 0.000 0.425 139 S N 4.403 120.092 115.700 -0.018 0.000 2.536 139 S HA 1.033 5.503 4.470 -0.000 0.000 0.298 139 S C -0.220 174.257 174.600 -0.206 0.000 1.083 139 S CA -0.132 57.992 58.200 -0.127 0.000 0.995 139 S CB 1.796 64.897 63.200 -0.165 0.000 1.058 139 S HN 1.993 nan 8.310 nan 0.000 0.488 140 G N 0.314 108.918 108.800 -0.327 0.000 2.519 140 G HA2 0.428 4.387 3.960 -0.000 0.000 0.292 140 G HA3 0.428 4.387 3.960 -0.000 0.000 0.292 140 G C -1.095 173.607 174.900 -0.329 0.000 1.507 140 G CA -0.832 44.057 45.100 -0.352 0.000 0.806 140 G HN 0.654 nan 8.290 nan 0.000 0.523 141 W N 1.575 122.867 121.300 -0.013 0.000 3.269 141 W HA 0.385 5.045 4.660 -0.000 0.000 0.413 141 W C 0.975 177.496 176.519 0.004 0.000 1.057 141 W CA -0.236 57.100 57.345 -0.015 0.000 1.953 141 W CB 0.635 30.081 29.460 -0.022 0.000 1.053 141 W HN 0.753 nan 8.180 nan 0.000 0.753 142 G N 0.564 109.458 108.800 0.156 0.000 2.588 142 G HA2 0.313 4.273 3.960 -0.000 0.000 0.281 142 G HA3 0.313 4.273 3.960 -0.000 0.000 0.281 142 G C -0.562 174.398 174.900 0.100 0.000 1.236 142 G CA -0.818 44.359 45.100 0.127 0.000 0.969 142 G HN 0.010 nan 8.290 nan 0.000 0.504 143 L N -0.632 120.644 121.223 0.089 0.000 2.605 143 L HA 0.056 4.396 4.340 -0.000 0.000 0.296 143 L C 0.523 177.428 176.870 0.059 0.000 1.255 143 L CA 0.472 55.355 54.840 0.072 0.000 0.879 143 L CB 0.210 42.308 42.059 0.065 0.000 1.124 143 L HN 0.387 nan 8.230 nan 0.000 0.507 144 L N 3.871 125.125 121.223 0.053 0.000 2.448 144 L HA 0.391 4.731 4.340 -0.000 0.000 0.258 144 L C 1.529 178.422 176.870 0.037 0.000 1.104 144 L CA 0.145 55.010 54.840 0.042 0.000 0.800 144 L CB 1.411 43.494 42.059 0.040 0.000 1.241 144 L HN 0.876 nan 8.230 nan 0.000 0.472 145 A N 0.997 123.837 122.820 0.032 0.000 1.948 145 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 145 A C 1.473 179.074 177.584 0.029 0.000 1.177 145 A CA 2.395 54.449 52.037 0.030 0.000 0.636 145 A CB -1.124 17.891 19.000 0.026 0.000 0.815 145 A HN 0.959 nan 8.150 nan 0.000 0.449 146 N N -0.862 117.855 118.700 0.029 0.000 2.187 146 N HA 0.397 5.137 4.740 -0.000 0.000 0.191 146 N C 0.943 176.471 175.510 0.029 0.000 1.057 146 N CA 1.022 54.088 53.050 0.027 0.000 0.913 146 N CB -0.624 37.878 38.487 0.025 0.000 1.089 146 N HN 0.474 nan 8.380 nan 0.000 0.472 151 M N 3.581 123.218 119.600 0.062 0.000 2.245 151 M HA 0.247 4.727 4.480 -0.000 0.000 0.344 151 M C -1.556 174.793 176.300 0.081 0.000 1.170 151 M CA -1.122 54.227 55.300 0.082 0.000 1.135 151 M CB 0.046 32.696 32.600 0.083 0.000 1.574 151 M HN 0.216 nan 8.290 nan 0.000 0.452 152 P HA 0.135 nan 4.420 nan 0.000 0.277 152 P C 0.184 177.553 177.300 0.116 0.000 1.276 152 P CA -0.088 63.071 63.100 0.099 0.000 0.788 152 P CB 0.406 32.166 31.700 0.101 0.000 1.114 153 T N -3.946 110.672 114.554 0.107 0.000 3.000 153 T HA 0.232 4.582 4.350 -0.000 0.000 0.248 153 T C 0.847 175.636 174.700 0.149 0.000 1.034 153 T CA 0.171 62.333 62.100 0.103 0.000 1.060 153 T CB -0.467 68.448 68.868 0.078 0.000 0.983 153 T HN 0.424 nan 8.240 nan 0.000 0.482 154 V N -0.665 119.336 119.914 0.146 0.000 3.001 154 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 154 V C -0.255 175.833 176.094 -0.009 0.000 1.099 154 V CA -1.848 60.505 62.300 0.088 0.000 0.989 154 V CB 1.537 33.373 31.823 0.022 0.000 1.040 154 V HN 0.237 nan 8.190 nan 0.000 0.434 155 L N 2.964 124.059 121.223 -0.212 0.000 2.628 155 L HA 0.192 4.532 4.340 -0.000 0.000 0.292 155 L C 0.261 176.893 176.870 -0.397 0.000 1.250 155 L CA 1.364 55.838 54.840 -0.610 0.000 0.892 155 L CB -0.050 41.595 42.059 -0.689 0.000 1.138 155 L HN 0.855 nan 8.230 nan 0.000 0.502 156 Q N 3.818 123.401 119.800 -0.362 0.000 2.266 156 Q HA 0.442 4.782 4.340 -0.000 0.000 0.261 156 Q C -1.021 174.877 176.000 -0.170 0.000 0.985 156 Q CA -0.294 55.394 55.803 -0.191 0.000 0.873 156 Q CB 1.877 30.549 28.738 -0.110 0.000 1.306 156 Q HN 0.727 nan 8.270 nan 0.000 0.447 157 c N 1.187 119.727 118.600 -0.100 0.000 2.563 157 c HA 0.853 5.423 4.570 -0.000 0.000 0.314 157 c C -0.388 173.685 174.090 -0.027 0.000 1.199 157 c CA -0.616 55.675 56.329 -0.063 0.000 1.564 157 c CB 1.852 44.330 42.510 -0.054 0.000 2.173 157 c HN 0.632 nan 8.230 nan 0.000 0.485 158 V N 3.571 123.478 119.914 -0.011 0.000 3.147 158 V HA 0.527 4.646 4.120 -0.000 0.000 0.299 158 V C -1.455 174.645 176.094 0.009 0.000 1.302 158 V CA -0.477 61.826 62.300 0.004 0.000 1.015 158 V CB 2.676 34.507 31.823 0.013 0.000 1.086 158 V HN 0.988 nan 8.190 nan 0.000 0.437 159 N N 2.034 120.741 118.700 0.012 0.000 2.400 159 N HA 0.771 5.510 4.740 -0.000 0.000 0.288 159 N C -1.121 174.397 175.510 0.014 0.000 1.024 159 N CA -0.384 52.672 53.050 0.010 0.000 0.894 159 N CB 2.042 40.535 38.487 0.011 0.000 1.173 159 N HN 0.669 nan 8.380 nan 0.000 0.487 160 V N -1.009 118.909 119.914 0.006 0.000 2.760 160 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 160 V C -0.181 175.919 176.094 0.010 0.000 1.077 160 V CA -0.863 61.448 62.300 0.017 0.000 0.910 160 V CB 1.774 33.615 31.823 0.031 0.000 1.008 160 V HN 0.510 nan 8.190 nan 0.000 0.424 161 S N 2.271 117.988 115.700 0.028 0.000 2.585 161 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 161 S C 0.073 174.707 174.600 0.057 0.000 1.241 161 S CA -0.523 57.695 58.200 0.031 0.000 1.041 161 S CB 1.617 64.835 63.200 0.029 0.000 0.987 161 S HN 0.790 nan 8.310 nan 0.000 0.512 162 V N 3.425 123.376 119.914 0.061 0.000 2.655 162 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 162 V C 0.241 176.393 176.094 0.096 0.000 1.044 162 V CA -0.246 62.121 62.300 0.111 0.000 1.095 162 V CB 0.553 32.412 31.823 0.060 0.000 0.952 162 V HN 0.609 nan 8.190 nan 0.000 0.485 163 V N 4.044 124.041 119.914 0.138 0.000 2.612 163 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 163 V C 0.558 176.702 176.094 0.084 0.000 1.046 163 V CA -0.519 61.842 62.300 0.103 0.000 0.946 163 V CB 1.992 33.887 31.823 0.120 0.000 1.003 163 V HN 1.090 nan 8.190 nan 0.000 0.459 164 S N 1.876 117.602 115.700 0.043 0.000 2.558 164 S HA -0.015 4.455 4.470 -0.000 0.000 0.287 164 S C 1.003 175.606 174.600 0.005 0.000 1.321 164 S CA 0.336 58.545 58.200 0.015 0.000 1.048 164 S CB 0.407 63.606 63.200 -0.002 0.000 0.844 164 S HN 0.892 nan 8.310 nan 0.000 0.512 165 E N 0.794 120.983 120.200 -0.017 0.000 2.265 165 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 165 E C 1.800 178.307 176.600 -0.154 0.000 0.996 165 E CA 1.169 57.529 56.400 -0.065 0.000 0.832 165 E CB -0.048 29.629 29.700 -0.037 0.000 0.756 165 E HN 0.904 nan 8.360 nan 0.000 0.491 166 E N -0.124 120.021 120.200 -0.093 0.000 2.028 166 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 166 E C 2.114 178.661 176.600 -0.089 0.000 0.984 166 E CA 1.154 57.497 56.400 -0.095 0.000 0.800 166 E CB 0.183 29.851 29.700 -0.053 0.000 0.758 166 E HN 0.127 nan 8.360 nan 0.000 0.448 167 V N 1.101 120.988 119.914 -0.046 0.000 2.343 167 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 167 V C 2.634 178.725 176.094 -0.004 0.000 1.051 167 V CA 1.652 63.941 62.300 -0.018 0.000 1.036 167 V CB -0.567 31.262 31.823 0.010 0.000 0.654 167 V HN 0.568 nan 8.190 nan 0.000 0.451 168 c N 0.972 119.568 118.600 -0.006 0.000 2.440 168 c HA -0.187 4.383 4.570 -0.000 0.000 0.282 168 c C 3.435 177.499 174.090 -0.042 0.000 1.223 168 c CA 1.845 58.209 56.329 0.058 0.000 1.744 168 c CB -1.053 41.486 42.510 0.048 0.000 2.061 168 c HN 0.769 nan 8.230 nan 0.000 0.456 169 S N 0.719 116.129 115.700 -0.483 0.000 2.387 169 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 169 S C 1.736 176.270 174.600 -0.109 0.000 1.035 169 S CA 1.907 59.738 58.200 -0.616 0.000 1.014 169 S CB -0.631 62.067 63.200 -0.836 0.000 0.836 169 S HN 0.787 nan 8.310 nan 0.000 0.466 170 K N 0.904 121.256 120.400 -0.080 0.000 2.076 170 K HA 0.212 4.532 4.320 -0.000 0.000 0.204 170 K C 2.229 178.827 176.600 -0.004 0.000 1.051 170 K CA 0.981 57.253 56.287 -0.024 0.000 0.949 170 K CB -0.416 32.064 32.500 -0.033 0.000 0.726 170 K HN 0.324 nan 8.250 nan 0.000 0.443 171 L N -0.139 121.078 121.223 -0.009 0.000 2.046 171 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 171 L C 1.233 178.006 176.870 -0.161 0.000 1.077 171 L CA 1.289 56.072 54.840 -0.095 0.000 0.747 171 L CB -0.085 41.895 42.059 -0.131 0.000 0.896 171 L HN 0.181 nan 8.230 nan 0.000 0.432 172 Y N -0.791 119.566 120.300 0.095 0.000 2.746 172 Y HA 0.129 4.679 4.550 -0.000 0.000 0.312 172 Y C 0.534 176.535 175.900 0.169 0.000 1.117 172 Y CA -0.724 57.471 58.100 0.158 0.000 1.324 172 Y CB -0.168 38.441 38.460 0.248 0.000 1.173 172 Y HN 0.045 nan 8.280 nan 0.000 0.529 173 D N 1.793 122.309 120.400 0.194 0.000 2.302 173 D HA 0.103 4.743 4.640 -0.000 0.000 0.248 173 D C -1.887 174.481 176.300 0.114 0.000 1.094 173 D CA -1.318 52.778 54.000 0.161 0.000 0.897 173 D CB 1.740 42.597 40.800 0.096 0.000 1.200 173 D HN 0.118 nan 8.370 nan 0.000 0.429 174 P HA 0.214 nan 4.420 nan 0.000 0.248 174 P C 0.619 177.999 177.300 0.134 0.000 1.708 174 P CA -0.021 63.148 63.100 0.115 0.000 1.062 174 P CB 0.140 31.882 31.700 0.070 0.000 1.562 175 L N -1.644 119.690 121.223 0.186 0.000 2.616 175 L HA 0.214 4.554 4.340 -0.000 0.000 0.229 175 L C 1.032 178.044 176.870 0.238 0.000 1.110 175 L CA -0.497 54.445 54.840 0.169 0.000 0.884 175 L CB -0.263 41.891 42.059 0.159 0.000 1.115 175 L HN 0.026 nan 8.230 nan 0.000 0.481 176 Y N 0.809 121.232 120.300 0.205 0.000 2.480 176 Y HA 0.177 4.727 4.550 -0.000 0.000 0.338 176 Y C 0.007 176.038 175.900 0.218 0.000 1.220 176 Y CA 0.128 58.349 58.100 0.202 0.000 1.430 176 Y CB 0.374 38.941 38.460 0.180 0.000 1.311 176 Y HN 0.057 nan 8.280 nan 0.000 0.575 177 H N 4.677 123.119 119.070 -1.046 0.000 3.037 177 H HA 0.315 4.871 4.556 -0.000 0.000 0.355 177 H C -2.445 172.366 175.328 -0.863 0.000 1.263 177 H CA -2.027 53.632 56.048 -0.650 0.000 1.129 177 H CB 2.476 32.072 29.762 -0.277 0.000 1.861 177 H HN 0.329 nan 8.280 nan 0.000 0.546 178 P HA -0.094 nan 4.420 nan 0.000 0.223 178 P C 0.983 178.177 177.300 -0.177 0.000 1.151 178 P CA 1.677 64.552 63.100 -0.375 0.000 0.787 178 P CB 0.198 31.689 31.700 -0.349 0.000 0.788 179 S N -1.341 114.371 115.700 0.020 0.000 2.507 179 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 179 S C 0.909 175.624 174.600 0.191 0.000 0.988 179 S CA 0.485 58.796 58.200 0.185 0.000 0.944 179 S CB -1.099 62.385 63.200 0.473 0.000 0.762 179 S HN 0.153 nan 8.310 nan 0.000 0.526 180 M N -0.239 119.399 119.600 0.063 0.000 2.727 180 M HA 0.849 5.329 4.480 -0.000 0.000 0.300 180 M C -1.038 175.376 176.300 0.191 0.000 1.246 180 M CA -1.350 53.980 55.300 0.050 0.000 0.835 180 M CB 1.750 34.279 32.600 -0.118 0.000 1.755 180 M HN 0.152 nan 8.290 nan 0.000 0.473 181 F N -1.425 118.555 119.950 0.051 0.000 2.665 181 F HA 0.774 5.301 4.527 -0.000 0.000 0.308 181 F C -1.659 174.224 175.800 0.139 0.000 1.112 181 F CA -1.224 56.864 58.000 0.146 0.000 0.972 181 F CB 0.666 39.737 39.000 0.118 0.000 1.295 181 F HN 0.761 nan 8.300 nan 0.000 0.440 182 c N 2.388 121.143 118.600 0.259 0.000 2.443 182 c HA 0.950 5.520 4.570 -0.000 0.000 0.369 182 c C 0.269 174.521 174.090 0.271 0.000 1.241 182 c CA 0.217 56.643 56.329 0.162 0.000 2.413 182 c CB 0.562 43.191 42.510 0.198 0.000 2.451 182 c HN 1.176 nan 8.230 nan 0.000 0.595 183 A N 1.463 124.433 122.820 0.250 0.000 2.511 183 A HA 0.723 5.043 4.320 -0.000 0.000 0.292 183 A C -0.224 177.484 177.584 0.207 0.000 1.045 183 A CA 0.489 52.645 52.037 0.199 0.000 0.870 183 A CB 0.345 19.357 19.000 0.020 0.000 1.361 183 A HN 2.500 nan 8.150 nan 0.000 0.396 184 G N 0.865 109.747 108.800 0.136 0.000 2.337 184 G HA2 0.568 4.528 3.960 -0.000 0.000 0.197 184 G HA3 0.568 4.528 3.960 -0.000 0.000 0.197 184 G C 1.093 176.054 174.900 0.102 0.000 1.238 184 G CA 1.140 46.310 45.100 0.116 0.000 1.119 184 G HN 2.861 nan 8.290 nan 0.000 0.514 185 G N -0.080 108.775 108.800 0.091 0.000 2.370 185 G HA2 0.330 4.290 3.960 -0.000 0.000 0.268 185 G HA3 0.330 4.290 3.960 -0.000 0.000 0.268 185 G C 0.891 175.823 174.900 0.054 0.000 1.122 185 G CA 1.380 46.526 45.100 0.075 0.000 0.963 185 G HN 2.922 nan 8.290 nan 0.000 0.500 186 D N -1.309 119.105 120.400 0.023 0.000 3.033 186 D HA -0.370 4.270 4.640 -0.000 0.000 0.214 186 D C 0.897 177.212 176.300 0.026 0.000 1.173 186 D CA 2.229 56.242 54.000 0.023 0.000 0.930 186 D CB -1.535 39.278 40.800 0.022 0.000 1.092 186 D HN 1.676 nan 8.370 nan 0.000 0.384 187 Q N -1.090 118.728 119.800 0.029 0.000 2.451 187 Q HA -0.240 4.100 4.340 -0.000 0.000 0.305 187 Q C -0.789 175.232 176.000 0.036 0.000 1.345 187 Q CA 1.394 57.217 55.803 0.033 0.000 0.854 187 Q CB -1.434 27.320 28.738 0.028 0.000 1.162 187 Q HN 0.617 nan 8.270 nan 0.000 0.440 188 K N 1.055 121.480 120.400 0.041 0.000 2.213 188 K HA 0.515 4.835 4.320 -0.000 0.000 0.270 188 K C -0.379 176.258 176.600 0.061 0.000 1.002 188 K CA -0.448 55.865 56.287 0.044 0.000 0.868 188 K CB 1.541 34.064 32.500 0.039 0.000 1.093 188 K HN 0.144 nan 8.250 nan 0.000 0.454 189 D N 0.134 120.573 120.400 0.065 0.000 2.792 189 D HA 0.239 4.879 4.640 -0.000 0.000 0.335 189 D C -0.915 175.433 176.300 0.080 0.000 1.353 189 D CA -0.362 53.690 54.000 0.087 0.000 0.839 189 D CB 1.263 42.108 40.800 0.076 0.000 1.396 189 D HN 0.291 nan 8.370 nan 0.000 0.479 190 S N -0.853 114.894 115.700 0.077 0.000 2.719 190 S HA 0.819 5.289 4.470 -0.000 0.000 0.285 190 S C -0.551 174.071 174.600 0.037 0.000 1.137 190 S CA -0.424 57.810 58.200 0.056 0.000 1.012 190 S CB 1.427 64.650 63.200 0.038 0.000 1.134 190 S HN 0.638 nan 8.310 nan 0.000 0.544 191 C N -0.089 119.236 119.300 0.042 0.000 3.260 191 C HA 0.363 4.823 4.460 -0.000 0.000 0.366 191 C C -1.475 173.556 174.990 0.069 0.000 1.537 191 C CA -0.999 58.049 59.018 0.051 0.000 1.160 191 C CB 0.086 27.858 27.740 0.053 0.000 1.760 191 C HN 0.988 nan 8.230 nan 0.000 0.432 192 N N 0.752 119.498 118.700 0.077 0.000 2.356 192 N HA 0.404 5.144 4.740 -0.000 0.000 0.252 192 N C 0.921 176.499 175.510 0.112 0.000 1.241 192 N CA 2.034 55.144 53.050 0.100 0.000 0.861 192 N CB 0.236 38.779 38.487 0.092 0.000 1.075 192 N HN 1.375 nan 8.380 nan 0.000 0.461 193 G N 1.062 109.945 108.800 0.138 0.000 2.213 193 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 193 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 193 G C 0.524 175.501 174.900 0.128 0.000 0.991 193 G CA 0.152 45.336 45.100 0.140 0.000 0.629 193 G HN 0.619 nan 8.290 nan 0.000 0.517 194 D N 0.905 121.371 120.400 0.109 0.000 2.354 194 D HA 0.163 4.803 4.640 -0.000 0.000 0.209 194 D C 1.243 177.597 176.300 0.089 0.000 1.015 194 D CA 0.618 54.669 54.000 0.086 0.000 0.867 194 D CB 0.188 41.028 40.800 0.068 0.000 0.933 194 D HN 0.367 nan 8.370 nan 0.000 0.520 195 S N -0.335 115.440 115.700 0.125 0.000 2.561 195 S HA 0.201 4.670 4.470 -0.000 0.000 0.294 195 S C 1.581 176.207 174.600 0.042 0.000 1.294 195 S CA 0.836 59.125 58.200 0.149 0.000 1.055 195 S CB 0.828 64.199 63.200 0.284 0.000 0.819 195 S HN 0.483 nan 8.310 nan 0.000 0.503 196 G N 1.945 110.763 108.800 0.030 0.000 2.220 196 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.269 196 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.269 196 G C 0.515 175.447 174.900 0.053 0.000 0.977 196 G CA 0.224 45.330 45.100 0.009 0.000 0.634 196 G HN 1.193 nan 8.290 nan 0.000 0.539 197 G N 0.756 109.597 108.800 0.069 0.000 2.690 197 G HA2 0.456 4.416 3.960 -0.000 0.000 0.239 197 G HA3 0.456 4.416 3.960 -0.000 0.000 0.239 197 G C -1.728 173.233 174.900 0.102 0.000 1.233 197 G CA 0.159 45.303 45.100 0.074 0.000 0.847 197 G HN 0.432 nan 8.290 nan 0.000 0.588 198 P HA 0.337 nan 4.420 nan 0.000 0.292 198 P C -0.972 176.367 177.300 0.065 0.000 1.283 198 P CA -0.556 62.604 63.100 0.100 0.000 0.835 198 P CB 2.031 33.825 31.700 0.157 0.000 1.017 199 L N 4.306 125.541 121.223 0.020 0.000 2.342 199 L HA 0.433 4.773 4.340 -0.000 0.000 0.276 199 L C -0.687 176.152 176.870 -0.050 0.000 0.997 199 L CA -0.906 53.902 54.840 -0.054 0.000 0.838 199 L CB 0.672 42.609 42.059 -0.202 0.000 1.224 199 L HN 0.181 nan 8.230 nan 0.000 0.416 200 I N 4.035 124.570 120.570 -0.058 0.000 2.331 200 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 200 I C -0.436 175.656 176.117 -0.042 0.000 0.998 200 I CA -0.454 60.793 61.300 -0.088 0.000 1.267 200 I CB 1.088 39.008 38.000 -0.134 0.000 1.386 200 I HN 0.580 nan 8.210 nan 0.000 0.476 201 c N 4.553 123.141 118.600 -0.020 0.000 2.397 201 c HA 0.344 4.913 4.570 -0.000 0.000 0.325 201 c C 0.449 174.562 174.090 0.039 0.000 1.201 201 c CA -0.971 55.356 56.329 -0.003 0.000 1.377 201 c CB -0.096 42.400 42.510 -0.022 0.000 2.038 201 c HN 0.968 nan 8.230 nan 0.000 0.457 202 N N 2.704 121.423 118.700 0.033 0.000 2.696 202 N HA -0.099 4.641 4.740 -0.000 0.000 0.256 202 N C 0.477 176.046 175.510 0.098 0.000 1.031 202 N CA 0.868 53.958 53.050 0.067 0.000 0.730 202 N CB -0.802 37.733 38.487 0.080 0.000 0.894 202 N HN 1.517 nan 8.380 nan 0.000 0.544 209 L N 2.835 124.035 121.223 -0.040 0.000 2.363 209 L HA 0.309 4.649 4.340 -0.000 0.000 0.286 209 L C 0.849 177.742 176.870 0.038 0.000 1.106 209 L CA 0.395 55.195 54.840 -0.068 0.000 0.859 209 L CB 0.834 42.841 42.059 -0.087 0.000 1.223 209 L HN 0.789 nan 8.230 nan 0.000 0.446 210 Q N 3.016 122.843 119.800 0.046 0.000 2.269 210 Q HA 0.344 4.684 4.340 -0.000 0.000 0.201 210 Q C 0.544 176.687 176.000 0.238 0.000 0.946 210 Q CA 0.868 56.716 55.803 0.075 0.000 0.877 210 Q CB 0.447 29.205 28.738 0.032 0.000 0.963 210 Q HN 0.837 nan 8.270 nan 0.000 0.472 211 G N -1.536 107.405 108.800 0.235 0.000 2.606 211 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 211 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 211 G C -1.960 173.052 174.900 0.186 0.000 1.360 211 G CA -0.855 44.423 45.100 0.296 0.000 0.783 211 G HN 0.048 nan 8.290 nan 0.000 0.484 212 L N 0.459 121.802 121.223 0.200 0.000 2.385 212 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 212 L C 0.059 177.044 176.870 0.191 0.000 0.990 212 L CA -1.201 53.742 54.840 0.171 0.000 0.821 212 L CB 2.313 44.447 42.059 0.125 0.000 1.279 212 L HN 0.306 nan 8.230 nan 0.000 0.412 213 V N 2.391 122.423 119.914 0.197 0.000 2.452 213 V HA -0.068 4.052 4.120 -0.000 0.000 0.286 213 V C 0.871 176.950 176.094 -0.025 0.000 0.995 213 V CA 0.736 63.063 62.300 0.044 0.000 1.116 213 V CB 0.572 32.446 31.823 0.084 0.000 0.954 213 V HN 0.949 nan 8.190 nan 0.000 0.473 214 S N 3.882 119.440 115.700 -0.236 0.000 2.612 214 S HA 0.529 4.999 4.470 -0.000 0.000 0.193 214 S C 0.098 174.672 174.600 -0.043 0.000 0.898 214 S CA 0.507 58.661 58.200 -0.077 0.000 0.872 214 S CB 0.338 63.380 63.200 -0.264 0.000 0.843 214 S HN 0.760 nan 8.310 nan 0.000 0.611 215 F N -1.621 118.176 119.950 -0.255 0.000 3.215 215 F HA 0.801 5.329 4.527 0.000 0.000 0.326 215 F C -0.426 175.246 175.800 -0.213 0.000 1.189 215 F CA -0.470 57.404 58.000 -0.210 0.000 0.905 215 F CB 0.878 39.768 39.000 -0.184 0.000 1.485 215 F HN 0.420 nan 8.300 nan 0.000 0.508 216 G N 0.612 109.611 108.800 0.332 0.000 2.384 216 G HA2 0.355 4.315 3.960 -0.000 0.000 0.300 216 G HA3 0.355 4.315 3.960 -0.000 0.000 0.300 216 G C -2.067 172.995 174.900 0.270 0.000 1.582 216 G CA -1.314 43.955 45.100 0.282 0.000 0.875 216 G HN 0.748 nan 8.290 nan 0.000 0.628 217 K N -0.329 120.245 120.400 0.289 0.000 2.402 217 K HA 0.473 4.793 4.320 -0.000 0.000 0.265 217 K C 0.471 177.130 176.600 0.098 0.000 0.978 217 K CA 0.770 57.149 56.287 0.152 0.000 0.913 217 K CB 0.703 33.256 32.500 0.088 0.000 0.954 217 K HN 0.934 nan 8.250 nan 0.000 0.511 218 A N 2.045 124.903 122.820 0.063 0.000 2.454 218 A HA 0.535 4.855 4.320 -0.000 0.000 0.302 218 A C -1.959 175.645 177.584 0.033 0.000 1.079 218 A CA -1.294 50.772 52.037 0.048 0.000 0.731 218 A CB 0.492 19.518 19.000 0.044 0.000 1.299 218 A HN 0.700 nan 8.150 nan 0.000 0.413 219 P HA 0.214 nan 4.420 nan 0.000 0.330 219 P C 1.024 178.349 177.300 0.041 0.000 1.377 219 P CA 0.775 63.896 63.100 0.034 0.000 0.793 219 P CB -0.344 31.373 31.700 0.028 0.000 1.813 220 G N -0.961 107.867 108.800 0.047 0.000 2.352 220 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.295 220 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.295 220 G C 0.370 175.293 174.900 0.038 0.000 0.991 220 G CA 0.673 45.799 45.100 0.043 0.000 0.796 220 G HN 0.731 nan 8.290 nan 0.000 0.511 221 Q N -0.606 119.218 119.800 0.040 0.000 2.313 221 Q HA 0.378 4.718 4.340 -0.000 0.000 0.266 221 Q C 0.657 176.675 176.000 0.031 0.000 0.989 221 Q CA -0.512 55.309 55.803 0.031 0.000 0.890 221 Q CB 0.981 29.735 28.738 0.028 0.000 1.200 221 Q HN 0.164 nan 8.270 nan 0.000 0.396 222 V N 3.308 123.236 119.914 0.023 0.000 2.529 222 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 222 V C 1.306 177.411 176.094 0.018 0.000 1.028 222 V CA 1.413 63.726 62.300 0.022 0.000 1.074 222 V CB 0.388 32.221 31.823 0.016 0.000 0.958 222 V HN 1.163 nan 8.190 nan 0.000 0.481 223 G N 4.050 112.865 108.800 0.024 0.000 2.199 223 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 223 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 223 G C 0.069 174.982 174.900 0.022 0.000 0.982 223 G CA 0.013 45.124 45.100 0.019 0.000 0.632 223 G HN 0.868 nan 8.290 nan 0.000 0.529 224 V N 3.632 123.565 119.914 0.032 0.000 2.275 224 V HA 0.439 4.559 4.120 -0.000 0.000 0.272 224 V C -1.109 175.050 176.094 0.109 0.000 1.028 224 V CA -1.213 61.114 62.300 0.045 0.000 0.810 224 V CB 1.382 33.220 31.823 0.025 0.000 1.043 224 V HN 0.279 nan 8.190 nan 0.000 0.453 225 P HA 0.268 nan 4.420 nan 0.000 0.275 225 P C 0.145 177.552 177.300 0.180 0.000 1.266 225 P CA 0.012 63.218 63.100 0.176 0.000 0.793 225 P CB 1.207 33.021 31.700 0.190 0.000 1.074 226 G N -0.751 108.109 108.800 0.101 0.000 2.389 226 G HA2 0.488 4.448 3.960 -0.000 0.000 0.328 226 G HA3 0.488 4.448 3.960 -0.000 0.000 0.328 226 G C -0.739 173.885 174.900 -0.461 0.000 1.133 226 G CA -0.568 44.438 45.100 -0.157 0.000 0.891 226 G HN 0.311 nan 8.290 nan 0.000 0.485 227 V N 1.553 120.955 119.914 -0.854 0.000 2.509 227 V HA 0.427 4.546 4.120 -0.000 0.000 0.284 227 V C -0.739 174.606 176.094 -1.248 0.000 1.047 227 V CA -0.274 61.390 62.300 -1.059 0.000 0.952 227 V CB 0.395 31.210 31.823 -1.680 0.000 0.988 227 V HN 0.612 nan 8.190 nan 0.000 0.469 228 Y N 0.671 120.520 120.300 -0.751 0.000 2.545 228 Y HA 0.438 4.988 4.550 -0.000 0.000 0.348 228 Y C 0.641 176.264 175.900 -0.462 0.000 1.002 228 Y CA -0.950 56.754 58.100 -0.660 0.000 1.039 228 Y CB 1.793 39.695 38.460 -0.930 0.000 1.271 228 Y HN 0.483 nan 8.280 nan 0.000 0.467 229 T N 1.869 116.419 114.554 -0.007 0.000 2.779 229 T HA 0.006 4.356 4.350 -0.000 0.000 0.296 229 T C 0.151 175.060 174.700 0.348 0.000 0.938 229 T CA -0.319 61.875 62.100 0.157 0.000 1.119 229 T CB -0.268 68.702 68.868 0.170 0.000 0.891 229 T HN 0.390 nan 8.240 nan 0.000 0.526 230 N N 3.944 122.909 118.700 0.441 0.000 2.671 230 N HA 0.085 4.825 4.740 -0.000 0.000 0.274 230 N C 1.187 176.868 175.510 0.285 0.000 1.188 230 N CA -0.259 53.078 53.050 0.478 0.000 1.065 230 N CB -0.384 38.300 38.487 0.329 0.000 1.415 230 N HN 0.566 nan 8.380 nan 0.000 0.511 231 L N 0.948 122.366 121.223 0.325 0.000 2.261 231 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 231 L C 2.338 179.294 176.870 0.142 0.000 1.114 231 L CA 0.650 55.677 54.840 0.311 0.000 0.777 231 L CB -0.819 41.391 42.059 0.253 0.000 0.910 231 L HN 0.643 nan 8.230 nan 0.000 0.440 232 c N -0.911 117.700 118.600 0.019 0.000 2.413 232 c HA -0.097 4.473 4.570 -0.000 0.000 0.292 232 c C 1.876 175.901 174.090 -0.109 0.000 1.435 232 c CA 0.073 56.366 56.329 -0.061 0.000 1.791 232 c CB -1.155 41.281 42.510 -0.123 0.000 1.784 232 c HN 0.414 nan 8.230 nan 0.000 0.548 233 K N -0.919 119.347 120.400 -0.224 0.000 2.414 233 K HA 0.254 4.573 4.320 -0.000 0.000 0.204 233 K C -0.136 176.115 176.600 -0.582 0.000 1.026 233 K CA 0.093 56.122 56.287 -0.430 0.000 1.108 233 K CB 0.187 32.328 32.500 -0.599 0.000 0.855 233 K HN 0.493 nan 8.250 nan 0.000 0.517 234 F N 0.105 120.124 119.950 0.114 0.000 2.856 234 F HA 0.004 4.531 4.527 -0.000 0.000 0.338 234 F C 2.054 177.992 175.800 0.231 0.000 1.100 234 F CA -0.095 58.034 58.000 0.216 0.000 1.150 234 F CB 0.070 39.221 39.000 0.251 0.000 1.101 234 F HN -0.055 nan 8.300 nan 0.000 0.548 235 T N -1.710 112.995 114.554 0.252 0.000 2.620 235 T HA -0.330 4.020 4.350 -0.000 0.000 0.267 235 T C 1.819 176.605 174.700 0.143 0.000 1.044 235 T CA 2.115 64.311 62.100 0.160 0.000 1.161 235 T CB -0.480 68.432 68.868 0.073 0.000 0.862 235 T HN 0.406 nan 8.240 nan 0.000 0.438 236 E N -0.224 120.065 120.200 0.149 0.000 2.038 236 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 236 E C 1.906 178.594 176.600 0.147 0.000 1.000 236 E CA 1.474 57.945 56.400 0.119 0.000 0.803 236 E CB -0.383 29.389 29.700 0.120 0.000 0.750 236 E HN 0.747 nan 8.360 nan 0.000 0.448 237 W N 1.329 122.683 121.300 0.091 0.000 2.338 237 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 237 W C 1.827 178.337 176.519 -0.015 0.000 1.212 237 W CA 1.832 59.211 57.345 0.056 0.000 1.264 237 W CB -0.319 29.232 29.460 0.152 0.000 1.142 237 W HN 0.074 nan 8.180 nan 0.000 0.512 238 I N 0.316 120.900 120.570 0.022 0.000 2.226 238 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 238 I C 2.356 178.250 176.117 -0.372 0.000 1.100 238 I CA 2.022 63.155 61.300 -0.278 0.000 1.374 238 I CB -0.793 37.214 38.000 0.012 0.000 1.057 238 I HN 0.035 nan 8.210 nan 0.000 0.413 239 E N 1.711 121.795 120.200 -0.192 0.000 2.031 239 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 239 E C 2.242 178.691 176.600 -0.251 0.000 0.994 239 E CA 1.456 57.747 56.400 -0.182 0.000 0.800 239 E CB -0.142 29.512 29.700 -0.076 0.000 0.752 239 E HN 0.145 nan 8.360 nan 0.000 0.447 240 K N 0.044 120.304 120.400 -0.233 0.000 2.032 240 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 240 K C 2.026 178.413 176.600 -0.355 0.000 1.048 240 K CA 2.094 58.243 56.287 -0.231 0.000 0.927 240 K CB -0.796 31.613 32.500 -0.152 0.000 0.712 240 K HN 0.231 nan 8.250 nan 0.000 0.441 241 T N 1.475 115.669 114.554 -0.599 0.000 2.622 241 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 241 T C 1.980 176.259 174.700 -0.703 0.000 1.047 241 T CA 1.769 63.446 62.100 -0.704 0.000 1.159 241 T CB -0.339 67.850 68.868 -1.132 0.000 0.863 241 T HN 0.038 nan 8.240 nan 0.000 0.422 242 V N 1.228 120.579 119.914 -0.938 0.000 2.546 242 V HA -0.205 3.915 4.120 -0.000 0.000 0.254 242 V C 2.365 178.186 176.094 -0.455 0.000 1.076 242 V CA 1.573 63.213 62.300 -1.099 0.000 1.087 242 V CB -0.702 30.517 31.823 -1.007 0.000 0.674 242 V HN 0.349 nan 8.190 nan 0.000 0.470 243 Q N 0.017 119.629 119.800 -0.313 0.000 1.775 243 Q HA 0.324 4.664 4.340 -0.000 0.000 0.303 243 Q C 1.338 177.284 176.000 -0.089 0.000 0.954 243 Q CA 1.170 56.884 55.803 -0.149 0.000 0.883 243 Q CB -0.636 28.028 28.738 -0.123 0.000 0.916 243 Q HN 0.603 nan 8.270 nan 0.000 0.427 244 A N 0.000 122.767 122.820 -0.088 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 244 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486