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 1klf_1_M DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 V N 0.925 120.779 119.914 -0.099 0.000 2.999 2 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 2 V C 0.727 176.785 176.094 -0.060 0.000 1.084 2 V CA 0.861 63.111 62.300 -0.083 0.000 1.155 2 V CB 1.269 32.986 31.823 -0.177 0.000 0.975 2 V HN 1.099 nan 8.190 nan 0.000 0.490 3 A N 4.195 126.998 122.820 -0.029 0.000 2.532 3 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 3 A C -1.044 176.536 177.584 -0.007 0.000 1.058 3 A CA -0.670 51.355 52.037 -0.020 0.000 0.729 3 A CB 0.844 19.840 19.000 -0.008 0.000 1.285 3 A HN 0.694 nan 8.150 nan 0.000 0.396 4 L N 1.995 123.211 121.223 -0.012 0.000 2.439 4 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 4 L C 1.770 178.644 176.870 0.007 0.000 1.179 4 L CA 0.235 55.073 54.840 -0.003 0.000 0.828 4 L CB 1.008 43.057 42.059 -0.017 0.000 1.106 4 L HN 1.012 nan 8.230 nan 0.000 0.467 5 G N 1.766 110.575 108.800 0.015 0.000 2.509 5 G HA2 0.179 4.139 3.960 -0.000 0.000 0.218 5 G HA3 0.179 4.139 3.960 -0.000 0.000 0.218 5 G C 0.435 175.347 174.900 0.020 0.000 1.124 5 G CA 0.756 45.868 45.100 0.019 0.000 0.776 5 G HN 0.688 nan 8.290 nan 0.000 0.547 6 A N -1.119 121.708 122.820 0.012 0.000 2.498 6 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 6 A C 0.837 178.420 177.584 -0.002 0.000 1.075 6 A CA 0.385 52.429 52.037 0.011 0.000 0.714 6 A CB 0.978 19.983 19.000 0.008 0.000 1.299 6 A HN 0.294 nan 8.150 nan 0.000 0.407 7 T N -1.575 112.981 114.554 0.003 0.000 3.060 7 T HA 0.306 4.656 4.350 -0.000 0.000 0.249 7 T C 0.546 175.225 174.700 -0.034 0.000 1.079 7 T CA 0.431 62.530 62.100 -0.002 0.000 1.013 7 T CB -0.290 68.589 68.868 0.018 0.000 0.975 7 T HN 1.035 nan 8.240 nan 0.000 0.518 8 R N -0.486 119.982 120.500 -0.053 0.000 2.712 8 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 8 R C -2.519 173.718 176.300 -0.104 0.000 1.032 8 R CA -0.770 55.260 56.100 -0.117 0.000 0.874 8 R CB 1.016 31.253 30.300 -0.104 0.000 1.256 8 R HN 0.051 nan 8.270 nan 0.000 0.468 9 V N 2.076 121.898 119.914 -0.154 0.000 2.709 9 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 9 V C -0.427 175.625 176.094 -0.070 0.000 1.062 9 V CA -0.977 61.266 62.300 -0.095 0.000 0.901 9 V CB 2.144 33.915 31.823 -0.087 0.000 1.003 9 V HN 0.578 nan 8.190 nan 0.000 0.425 10 I N 3.862 124.428 120.570 -0.006 0.000 2.354 10 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 10 I C -0.840 175.316 176.117 0.066 0.000 1.007 10 I CA -0.562 60.771 61.300 0.055 0.000 1.167 10 I CB 1.148 39.162 38.000 0.024 0.000 1.320 10 I HN 0.692 nan 8.210 nan 0.000 0.458 11 Y N 8.649 128.961 120.300 0.021 0.000 2.676 11 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 11 Y C -2.077 173.868 175.900 0.074 0.000 1.057 11 Y CA -2.265 55.887 58.100 0.088 0.000 1.314 11 Y CB 0.794 39.374 38.460 0.200 0.000 1.164 11 Y HN 0.410 nan 8.280 nan 0.000 0.509 12 P HA 0.004 nan 4.420 nan 0.000 0.263 12 P C -0.867 176.375 177.300 -0.097 0.000 1.195 12 P CA 0.194 63.211 63.100 -0.138 0.000 0.762 12 P CB 0.636 32.245 31.700 -0.152 0.000 0.799 13 A N 3.849 126.573 122.820 -0.159 0.000 2.515 13 A HA 0.435 4.755 4.320 -0.000 0.000 0.263 13 A C 1.550 179.149 177.584 0.025 0.000 1.096 13 A CA 0.966 52.948 52.037 -0.092 0.000 0.769 13 A CB -1.286 17.513 19.000 -0.335 0.000 1.040 13 A HN 0.827 nan 8.150 nan 0.000 0.505 14 G N 1.189 110.066 108.800 0.129 0.000 2.391 14 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.204 14 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.204 14 G C 0.257 175.183 174.900 0.043 0.000 1.012 14 G CA -0.073 45.069 45.100 0.071 0.000 0.651 14 G HN 0.774 nan 8.290 nan 0.000 0.494 15 Q N 1.034 120.817 119.800 -0.029 0.000 2.286 15 Q HA 0.168 4.508 4.340 -0.000 0.000 0.290 15 Q C 1.324 177.325 176.000 0.002 0.000 1.049 15 Q CA 0.611 56.343 55.803 -0.119 0.000 0.923 15 Q CB 1.420 29.919 28.738 -0.399 0.000 1.183 15 Q HN 0.630 nan 8.270 nan 0.000 0.383 16 K N 2.275 122.686 120.400 0.018 0.000 2.097 16 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 16 K C 0.115 176.799 176.600 0.141 0.000 1.050 16 K CA 1.266 57.597 56.287 0.074 0.000 0.938 16 K CB 0.443 32.965 32.500 0.037 0.000 0.718 16 K HN 0.742 nan 8.250 nan 0.000 0.442 17 Q N -1.206 118.644 119.800 0.084 0.000 2.503 17 Q HA 0.358 4.698 4.340 -0.000 0.000 0.268 17 Q C -1.641 174.380 176.000 0.035 0.000 0.982 17 Q CA -0.967 54.929 55.803 0.155 0.000 0.907 17 Q CB 1.852 30.660 28.738 0.116 0.000 1.467 17 Q HN -0.144 nan 8.270 nan 0.000 0.394 18 V N 2.224 122.218 119.914 0.132 0.000 2.555 18 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 18 V C -0.653 175.496 176.094 0.092 0.000 1.038 18 V CA -0.493 61.831 62.300 0.040 0.000 0.887 18 V CB 1.705 33.543 31.823 0.026 0.000 0.991 18 V HN 0.838 nan 8.190 nan 0.000 0.434 19 Q N 3.883 123.709 119.800 0.043 0.000 2.337 19 Q HA 0.804 5.144 4.340 -0.000 0.000 0.266 19 Q C -1.412 174.606 176.000 0.029 0.000 1.023 19 Q CA -0.789 55.037 55.803 0.039 0.000 0.829 19 Q CB 2.710 31.461 28.738 0.022 0.000 1.306 19 Q HN 0.514 nan 8.270 nan 0.000 0.449 20 L N 1.654 122.896 121.223 0.031 0.000 2.331 20 L HA 0.877 5.217 4.340 -0.000 0.000 0.268 20 L C -1.266 175.620 176.870 0.028 0.000 1.015 20 L CA -0.643 54.212 54.840 0.025 0.000 0.807 20 L CB 2.049 44.119 42.059 0.019 0.000 1.293 20 L HN 0.910 nan 8.230 nan 0.000 0.451 21 A N 2.007 124.845 122.820 0.029 0.000 2.318 21 A HA 0.727 5.047 4.320 -0.000 0.000 0.324 21 A C -1.403 176.209 177.584 0.047 0.000 1.170 21 A CA -0.524 51.534 52.037 0.035 0.000 0.810 21 A CB 1.072 20.089 19.000 0.028 0.000 1.198 21 A HN 0.468 nan 8.150 nan 0.000 0.484 22 V N 1.569 121.526 119.914 0.072 0.000 2.448 22 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 22 V C 0.210 176.356 176.094 0.087 0.000 1.025 22 V CA -0.354 62.000 62.300 0.090 0.000 0.859 22 V CB 1.462 33.386 31.823 0.169 0.000 0.988 22 V HN 0.922 nan 8.190 nan 0.000 0.431 23 T N 3.136 117.728 114.554 0.063 0.000 2.847 23 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 23 T C -0.585 174.152 174.700 0.062 0.000 0.998 23 T CA -0.554 61.583 62.100 0.062 0.000 0.967 23 T CB 0.740 69.635 68.868 0.044 0.000 0.954 23 T HN 0.723 nan 8.240 nan 0.000 0.441 24 N N 4.549 123.302 118.700 0.087 0.000 2.406 24 N HA 0.286 5.026 4.740 -0.000 0.000 0.251 24 N C 0.793 176.360 175.510 0.095 0.000 1.069 24 N CA -0.166 52.951 53.050 0.111 0.000 0.947 24 N CB 0.802 39.392 38.487 0.171 0.000 1.111 24 N HN 0.590 nan 8.380 nan 0.000 0.497 25 N N 1.862 120.611 118.700 0.082 0.000 2.092 25 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 25 N C -0.703 174.852 175.510 0.075 0.000 1.040 25 N CA 0.876 53.965 53.050 0.066 0.000 0.845 25 N CB -0.197 38.319 38.487 0.049 0.000 1.017 25 N HN 0.607 nan 8.380 nan 0.000 0.426 26 D N 1.932 122.395 120.400 0.106 0.000 2.950 26 D HA -0.091 4.549 4.640 -0.000 0.000 0.265 26 D C 0.584 176.919 176.300 0.058 0.000 1.405 26 D CA 0.458 54.515 54.000 0.094 0.000 0.998 26 D CB -0.128 40.766 40.800 0.155 0.000 1.154 26 D HN 0.342 nan 8.370 nan 0.000 0.586 27 E N 1.721 121.943 120.200 0.037 0.000 2.339 27 E HA -0.205 4.145 4.350 -0.000 0.000 0.201 27 E C 0.116 176.719 176.600 0.005 0.000 1.015 27 E CA 0.806 57.219 56.400 0.022 0.000 0.841 27 E CB -0.241 29.469 29.700 0.017 0.000 0.754 27 E HN 0.641 nan 8.360 nan 0.000 0.508 28 N N -0.547 118.149 118.700 -0.007 0.000 2.594 28 N HA 0.250 4.990 4.740 -0.000 0.000 0.280 28 N C -1.608 173.853 175.510 -0.082 0.000 1.156 28 N CA -0.547 52.482 53.050 -0.036 0.000 0.831 28 N CB 1.560 40.032 38.487 -0.025 0.000 1.379 28 N HN -0.024 nan 8.380 nan 0.000 0.536 29 S N -0.077 115.533 115.700 -0.151 0.000 2.815 29 S HA 0.027 4.497 4.470 -0.000 0.000 0.307 29 S C -0.917 173.393 174.600 -0.483 0.000 0.710 29 S CA -0.887 57.125 58.200 -0.313 0.000 0.706 29 S CB 0.109 63.088 63.200 -0.368 0.000 0.933 29 S HN 0.378 nan 8.310 nan 0.000 0.561 30 T N 3.664 117.978 114.554 -0.401 0.000 2.910 30 T HA 0.579 4.929 4.350 -0.000 0.000 0.293 30 T C -0.788 173.627 174.700 -0.476 0.000 1.015 30 T CA 0.043 61.956 62.100 -0.312 0.000 1.094 30 T CB 0.191 68.974 68.868 -0.141 0.000 0.968 30 T HN 0.589 nan 8.240 nan 0.000 0.521 31 Y N 0.422 120.702 120.300 -0.033 0.000 2.492 31 Y HA 0.443 4.993 4.550 -0.000 0.000 0.346 31 Y C -0.248 175.584 175.900 -0.115 0.000 0.997 31 Y CA -1.203 56.860 58.100 -0.062 0.000 1.025 31 Y CB 1.673 40.094 38.460 -0.064 0.000 1.263 31 Y HN 0.354 nan 8.280 nan 0.000 0.454 32 L N 5.134 126.402 121.223 0.076 0.000 2.288 32 L HA 0.300 4.640 4.340 -0.000 0.000 0.283 32 L C -0.750 176.025 176.870 -0.159 0.000 1.072 32 L CA -0.546 54.257 54.840 -0.062 0.000 0.862 32 L CB 0.114 42.167 42.059 -0.010 0.000 1.245 32 L HN 0.472 nan 8.230 nan 0.000 0.432 33 I N 3.665 123.977 120.570 -0.430 0.000 2.505 33 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 33 I C 0.296 176.237 176.117 -0.294 0.000 1.104 33 I CA 0.538 61.542 61.300 -0.493 0.000 1.387 33 I CB 0.697 38.084 38.000 -1.022 0.000 1.404 33 I HN 0.688 nan 8.210 nan 0.000 0.528 34 Q N 5.145 124.905 119.800 -0.067 0.000 2.320 34 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 34 Q C -1.093 175.016 176.000 0.183 0.000 1.023 34 Q CA -0.289 55.578 55.803 0.107 0.000 0.744 34 Q CB 1.467 30.310 28.738 0.176 0.000 1.246 34 Q HN 0.722 nan 8.270 nan 0.000 0.462 35 S N 2.700 118.514 115.700 0.189 0.000 2.718 35 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 35 S C -1.392 173.394 174.600 0.311 0.000 1.117 35 S CA -0.525 57.724 58.200 0.082 0.000 1.002 35 S CB 0.867 64.094 63.200 0.046 0.000 1.092 35 S HN 0.677 nan 8.310 nan 0.000 0.542 36 W N -1.264 120.070 121.300 0.057 0.000 3.189 36 W HA 0.581 5.241 4.660 -0.000 0.000 0.314 36 W C -2.837 173.727 176.519 0.075 0.000 1.204 36 W CA -0.963 56.419 57.345 0.063 0.000 1.171 36 W CB 0.046 29.537 29.460 0.051 0.000 1.394 36 W HN 0.375 nan 8.180 nan 0.000 0.568 37 V N 2.904 123.009 119.914 0.319 0.000 2.376 37 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 37 V C -0.126 176.206 176.094 0.396 0.000 1.015 37 V CA -0.643 61.802 62.300 0.242 0.000 0.834 37 V CB 0.999 32.919 31.823 0.162 0.000 1.001 37 V HN 0.591 nan 8.190 nan 0.000 0.428 38 E N 2.929 123.369 120.200 0.400 0.000 2.280 38 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 38 E C -0.280 176.516 176.600 0.327 0.000 1.064 38 E CA -0.597 56.018 56.400 0.359 0.000 0.900 38 E CB 1.173 31.070 29.700 0.328 0.000 1.123 38 E HN 0.864 nan 8.360 nan 0.000 0.418 39 N N -0.033 118.763 118.700 0.161 0.000 2.514 39 N HA 0.220 4.960 4.740 -0.000 0.000 0.299 39 N C 0.655 176.107 175.510 -0.097 0.000 1.292 39 N CA 0.057 52.995 53.050 -0.186 0.000 0.963 39 N CB 0.002 38.326 38.487 -0.273 0.000 1.124 39 N HN 0.416 nan 8.380 nan 0.000 0.580 40 A N -0.788 121.870 122.820 -0.269 0.000 1.917 40 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 40 A C 1.055 178.663 177.584 0.041 0.000 1.182 40 A CA 1.776 53.792 52.037 -0.035 0.000 0.633 40 A CB -0.978 17.975 19.000 -0.078 0.000 0.819 40 A HN 0.747 nan 8.150 nan 0.000 0.448 41 D N -0.742 119.651 120.400 -0.013 0.000 2.344 41 D HA 0.260 4.900 4.640 -0.000 0.000 0.242 41 D C 1.428 177.724 176.300 -0.007 0.000 1.159 41 D CA 0.912 54.909 54.000 -0.005 0.000 0.859 41 D CB -0.392 40.401 40.800 -0.011 0.000 0.925 41 D HN 0.602 nan 8.370 nan 0.000 0.510 42 G N 1.107 109.912 108.800 0.007 0.000 2.238 42 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.270 42 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.270 42 G C 0.675 175.603 174.900 0.047 0.000 0.977 42 G CA 0.742 45.845 45.100 0.006 0.000 0.639 42 G HN 0.473 nan 8.290 nan 0.000 0.544 43 V N 0.666 120.601 119.914 0.034 0.000 2.479 43 V HA 0.574 4.694 4.120 -0.000 0.000 0.281 43 V C 0.658 176.798 176.094 0.077 0.000 1.031 43 V CA -0.576 61.745 62.300 0.036 0.000 1.038 43 V CB 0.478 32.310 31.823 0.016 0.000 0.981 43 V HN 0.316 nan 8.190 nan 0.000 0.478 44 K N 5.841 126.284 120.400 0.072 0.000 2.401 44 K HA 0.400 4.720 4.320 -0.000 0.000 0.278 44 K C -0.402 176.253 176.600 0.091 0.000 1.018 44 K CA 0.229 56.581 56.287 0.107 0.000 0.981 44 K CB 0.322 32.832 32.500 0.017 0.000 0.933 44 K HN 1.021 nan 8.250 nan 0.000 0.477 45 D N -0.328 120.157 120.400 0.141 0.000 2.579 45 D HA 0.282 4.922 4.640 -0.000 0.000 0.257 45 D C 0.722 177.092 176.300 0.117 0.000 1.176 45 D CA -1.010 53.059 54.000 0.114 0.000 0.914 45 D CB 0.645 41.523 40.800 0.130 0.000 1.431 45 D HN 0.303 nan 8.370 nan 0.000 0.454 46 G N -0.479 108.359 108.800 0.064 0.000 2.598 46 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 46 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 46 G C 1.330 176.222 174.900 -0.013 0.000 1.131 46 G CA 0.304 45.420 45.100 0.027 0.000 0.785 46 G HN 0.300 nan 8.290 nan 0.000 0.539 47 R N -0.170 120.344 120.500 0.024 0.000 2.191 47 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 47 R C -0.062 175.969 176.300 -0.448 0.000 1.127 47 R CA 1.138 57.176 56.100 -0.104 0.000 0.943 47 R CB -0.522 29.958 30.300 0.299 0.000 0.891 47 R HN 0.378 nan 8.270 nan 0.000 0.439 48 F N -1.107 118.740 119.950 -0.171 0.000 2.529 48 F HA 0.465 4.992 4.527 -0.000 0.000 0.320 48 F C -0.422 175.322 175.800 -0.093 0.000 1.118 48 F CA -0.884 56.967 58.000 -0.248 0.000 0.915 48 F CB 1.568 40.339 39.000 -0.382 0.000 1.161 48 F HN -0.201 nan 8.300 nan 0.000 0.445 49 I N 4.415 125.015 120.570 0.052 0.000 2.382 49 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 49 I C -0.671 175.501 176.117 0.092 0.000 1.002 49 I CA -0.895 60.451 61.300 0.077 0.000 1.135 49 I CB 1.497 39.518 38.000 0.034 0.000 1.288 49 I HN 0.206 nan 8.210 nan 0.000 0.448 50 V N 4.757 124.740 119.914 0.116 0.000 2.904 50 V HA 0.569 4.689 4.120 -0.000 0.000 0.305 50 V C 0.363 176.522 176.094 0.109 0.000 1.067 50 V CA -0.192 62.173 62.300 0.108 0.000 1.044 50 V CB 1.764 33.649 31.823 0.104 0.000 1.050 50 V HN 0.895 nan 8.190 nan 0.000 0.475 51 T N 1.433 116.043 114.554 0.093 0.000 2.956 51 T HA 0.514 4.864 4.350 -0.000 0.000 0.312 51 T C -3.148 171.567 174.700 0.026 0.000 1.151 51 T CA -1.732 60.412 62.100 0.074 0.000 1.024 51 T CB 2.263 71.159 68.868 0.047 0.000 1.140 51 T HN 0.500 nan 8.240 nan 0.000 0.473 52 P HA 0.275 nan 4.420 nan 0.000 0.275 52 P C -1.909 175.546 177.300 0.260 0.000 1.227 52 P CA -1.546 61.605 63.100 0.085 0.000 0.781 52 P CB 0.819 32.511 31.700 -0.012 0.000 0.906 53 P HA 0.026 nan 4.420 nan 0.000 0.230 53 P C 0.058 177.489 177.300 0.218 0.000 1.158 53 P CA 0.863 64.086 63.100 0.204 0.000 0.769 53 P CB 0.356 32.143 31.700 0.145 0.000 0.807 54 L N -0.054 121.333 121.223 0.273 0.000 2.705 54 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 54 L C -1.440 175.622 176.870 0.319 0.000 0.921 54 L CA -1.126 53.832 54.840 0.197 0.000 0.948 54 L CB 1.087 43.216 42.059 0.117 0.000 1.427 54 L HN 0.003 nan 8.230 nan 0.000 0.432 55 F N 2.647 122.632 119.950 0.059 0.000 2.858 55 F HA 0.958 5.485 4.527 -0.000 0.000 0.319 55 F C -1.319 174.516 175.800 0.060 0.000 1.166 55 F CA -0.540 57.491 58.000 0.051 0.000 0.899 55 F CB 0.978 40.005 39.000 0.045 0.000 1.332 55 F HN 0.672 nan 8.300 nan 0.000 0.461 56 A N 1.905 124.838 122.820 0.187 0.000 2.355 56 A HA 0.813 5.133 4.320 -0.000 0.000 0.317 56 A C -1.157 176.534 177.584 0.179 0.000 1.094 56 A CA -0.848 51.230 52.037 0.069 0.000 0.764 56 A CB 1.409 20.444 19.000 0.058 0.000 1.230 56 A HN 0.789 nan 8.150 nan 0.000 0.448 57 M N 2.987 122.657 119.600 0.117 0.000 2.060 57 M HA 0.258 4.737 4.480 -0.000 0.000 0.342 57 M C -0.170 176.183 176.300 0.088 0.000 1.031 57 M CA -0.170 55.224 55.300 0.156 0.000 0.981 57 M CB 0.984 33.696 32.600 0.186 0.000 1.376 57 M HN 0.721 nan 8.290 nan 0.000 0.397 58 K N 1.999 122.435 120.400 0.060 0.000 2.298 58 K HA 0.460 4.780 4.320 -0.000 0.000 0.280 58 K C 0.800 177.410 176.600 0.018 0.000 1.032 58 K CA 0.596 56.890 56.287 0.011 0.000 0.958 58 K CB 0.855 33.361 32.500 0.010 0.000 0.978 58 K HN 0.811 nan 8.250 nan 0.000 0.472 59 G N 3.226 112.020 108.800 -0.009 0.000 2.581 59 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.289 59 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.289 59 G C -0.855 174.068 174.900 0.038 0.000 1.303 59 G CA -0.267 44.837 45.100 0.007 0.000 0.931 59 G HN 0.704 nan 8.290 nan 0.000 0.555 60 K N 1.050 121.472 120.400 0.036 0.000 2.237 60 K HA 0.219 4.539 4.320 -0.000 0.000 0.283 60 K C 0.728 177.357 176.600 0.048 0.000 1.080 60 K CA 0.416 56.730 56.287 0.046 0.000 0.965 60 K CB 0.683 33.205 32.500 0.035 0.000 1.098 60 K HN 0.436 nan 8.250 nan 0.000 0.434 61 K N 1.301 121.739 120.400 0.064 0.000 1.966 61 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 61 K C -0.772 175.870 176.600 0.069 0.000 1.033 61 K CA -0.604 55.722 56.287 0.066 0.000 1.000 61 K CB 1.410 33.961 32.500 0.085 0.000 1.778 61 K HN 0.315 nan 8.250 nan 0.000 0.750 62 E N 1.318 121.563 120.200 0.076 0.000 3.349 62 E HA 0.127 4.477 4.350 -0.000 0.000 0.381 62 E C -1.966 174.670 176.600 0.060 0.000 1.019 62 E CA -0.138 56.303 56.400 0.069 0.000 0.717 62 E CB 0.313 30.041 29.700 0.046 0.000 1.362 62 E HN 0.614 nan 8.360 nan 0.000 0.458 63 N N 0.290 119.040 118.700 0.083 0.000 2.525 63 N HA 0.593 5.333 4.740 -0.000 0.000 0.288 63 N C -0.972 174.543 175.510 0.008 0.000 1.242 63 N CA -0.339 52.725 53.050 0.022 0.000 0.905 63 N CB 1.285 39.766 38.487 -0.011 0.000 1.258 63 N HN 0.093 nan 8.380 nan 0.000 0.551 64 T N 0.581 115.100 114.554 -0.058 0.000 2.824 64 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 64 T C -0.352 174.311 174.700 -0.061 0.000 0.993 64 T CA -0.564 61.516 62.100 -0.034 0.000 0.967 64 T CB 0.520 69.370 68.868 -0.030 0.000 0.960 64 T HN 0.128 nan 8.240 nan 0.000 0.441 65 L N 3.274 124.499 121.223 0.003 0.000 2.343 65 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 65 L C 0.471 177.358 176.870 0.028 0.000 1.056 65 L CA -0.865 53.990 54.840 0.025 0.000 0.804 65 L CB 1.043 43.152 42.059 0.083 0.000 1.203 65 L HN 0.404 nan 8.230 nan 0.000 0.440 66 R N 3.068 123.591 120.500 0.038 0.000 2.388 66 R HA 0.445 4.785 4.340 -0.000 0.000 0.314 66 R C -1.279 175.080 176.300 0.098 0.000 0.959 66 R CA -0.840 55.295 56.100 0.059 0.000 0.851 66 R CB 1.511 31.833 30.300 0.037 0.000 1.168 66 R HN 0.363 nan 8.270 nan 0.000 0.472 67 I N 4.774 125.432 120.570 0.147 0.000 2.363 67 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 67 I C 0.044 176.321 176.117 0.267 0.000 1.075 67 I CA 0.197 61.617 61.300 0.200 0.000 1.333 67 I CB 0.390 38.544 38.000 0.256 0.000 1.415 67 I HN 0.338 nan 8.210 nan 0.000 0.502 68 L N 5.226 126.534 121.223 0.143 0.000 2.307 68 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 68 L C 0.134 176.953 176.870 -0.085 0.000 1.051 68 L CA -0.820 54.077 54.840 0.095 0.000 0.804 68 L CB 1.014 43.100 42.059 0.045 0.000 1.197 68 L HN 0.427 nan 8.230 nan 0.000 0.431 69 D N 1.948 122.294 120.400 -0.089 0.000 2.374 69 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 69 D C 0.526 176.623 176.300 -0.339 0.000 1.229 69 D CA 0.011 53.754 54.000 -0.429 0.000 0.895 69 D CB 1.781 42.526 40.800 -0.093 0.000 1.046 69 D HN 0.638 nan 8.370 nan 0.000 0.498 70 A N 3.099 125.649 122.820 -0.449 0.000 1.997 70 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 70 A C 1.408 178.816 177.584 -0.293 0.000 1.178 70 A CA 0.269 52.140 52.037 -0.277 0.000 0.698 70 A CB -0.220 18.657 19.000 -0.205 0.000 0.842 70 A HN 0.495 nan 8.150 nan 0.000 0.458 71 T N 1.504 115.776 114.554 -0.469 0.000 2.751 71 T HA 0.018 4.368 4.350 -0.000 0.000 0.279 71 T C 0.087 174.624 174.700 -0.271 0.000 0.941 71 T CA -0.114 61.762 62.100 -0.373 0.000 1.192 71 T CB -1.124 67.428 68.868 -0.528 0.000 0.883 71 T HN 0.445 nan 8.240 nan 0.000 0.534 72 N N 5.258 123.866 118.700 -0.153 0.000 3.117 72 N HA -0.005 4.735 4.740 -0.000 0.000 0.323 72 N C 0.007 175.486 175.510 -0.052 0.000 1.245 72 N CA -0.417 52.582 53.050 -0.085 0.000 1.191 72 N CB -0.340 38.115 38.487 -0.054 0.000 1.451 72 N HN 0.689 nan 8.380 nan 0.000 0.555 73 N N 0.188 118.853 118.700 -0.059 0.000 2.747 73 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 73 N C -0.136 175.383 175.510 0.015 0.000 1.107 73 N CA 0.680 53.748 53.050 0.030 0.000 0.707 73 N CB -1.135 37.395 38.487 0.071 0.000 1.054 73 N HN 0.575 nan 8.380 nan 0.000 0.555 74 Q N -0.473 119.299 119.800 -0.046 0.000 2.320 74 Q HA 0.247 4.587 4.340 -0.000 0.000 0.201 74 Q C 0.179 176.187 176.000 0.012 0.000 0.910 74 Q CA 0.361 56.155 55.803 -0.016 0.000 0.946 74 Q CB 0.494 29.213 28.738 -0.033 0.000 1.062 74 Q HN 0.514 nan 8.270 nan 0.000 0.503 75 L N 0.732 121.964 121.223 0.016 0.000 2.352 75 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 75 L C -2.192 174.802 176.870 0.206 0.000 1.034 75 L CA -2.618 52.283 54.840 0.102 0.000 0.806 75 L CB 0.708 42.771 42.059 0.006 0.000 1.244 75 L HN -0.193 nan 8.230 nan 0.000 0.447 76 P HA -0.038 nan 4.420 nan 0.000 0.264 76 P C -0.624 176.786 177.300 0.185 0.000 1.183 76 P CA 0.090 63.285 63.100 0.158 0.000 0.763 76 P CB 0.348 32.125 31.700 0.129 0.000 0.807 77 Q N 2.021 121.886 119.800 0.107 0.000 2.175 77 Q HA 0.065 4.405 4.340 -0.000 0.000 0.225 77 Q C 0.076 176.075 176.000 -0.002 0.000 0.837 77 Q CA 0.270 56.111 55.803 0.062 0.000 1.032 77 Q CB 0.273 29.047 28.738 0.061 0.000 1.137 77 Q HN 0.567 nan 8.270 nan 0.000 0.483 78 D N -0.676 119.718 120.400 -0.010 0.000 2.500 78 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 78 D C 0.615 176.855 176.300 -0.099 0.000 1.159 78 D CA -0.078 53.892 54.000 -0.050 0.000 0.828 78 D CB 0.686 41.467 40.800 -0.032 0.000 1.039 78 D HN 0.199 nan 8.370 nan 0.000 0.512 79 R N -0.881 119.562 120.500 -0.096 0.000 2.835 79 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 79 R C -1.447 174.803 176.300 -0.083 0.000 1.013 79 R CA -0.869 55.134 56.100 -0.161 0.000 0.876 79 R CB 0.691 30.910 30.300 -0.135 0.000 1.348 79 R HN -0.141 nan 8.270 nan 0.000 0.453 80 E N 0.938 121.095 120.200 -0.072 0.000 2.266 80 E HA 0.325 4.675 4.350 -0.000 0.000 0.277 80 E C -0.841 176.006 176.600 0.411 0.000 1.018 80 E CA -0.832 55.659 56.400 0.151 0.000 0.840 80 E CB 1.804 31.594 29.700 0.150 0.000 1.082 80 E HN 0.353 nan 8.360 nan 0.000 0.395 81 S N 2.362 118.385 115.700 0.538 0.000 2.422 81 S HA 0.181 4.651 4.470 -0.000 0.000 0.308 81 S C -0.468 174.456 174.600 0.541 0.000 1.097 81 S CA -0.688 57.848 58.200 0.560 0.000 1.099 81 S CB 0.359 63.955 63.200 0.660 0.000 0.976 81 S HN 0.321 nan 8.310 nan 0.000 0.471 82 L N 5.013 126.379 121.223 0.238 0.000 2.367 82 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 82 L C -1.158 175.525 176.870 -0.312 0.000 1.129 82 L CA 0.620 55.331 54.840 -0.215 0.000 0.839 82 L CB -0.464 41.108 42.059 -0.812 0.000 1.133 82 L HN 0.486 nan 8.230 nan 0.000 0.453 83 F N 3.083 122.736 119.950 -0.494 0.000 2.764 83 F HA 0.647 5.174 4.527 -0.000 0.000 0.347 83 F C -1.082 174.332 175.800 -0.644 0.000 1.151 83 F CA -0.455 57.332 58.000 -0.355 0.000 1.021 83 F CB 1.232 40.004 39.000 -0.381 0.000 1.438 83 F HN 0.336 nan 8.300 nan 0.000 0.516 84 W N 1.505 122.790 121.300 -0.025 0.000 3.097 84 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 84 W C -1.072 175.356 176.519 -0.151 0.000 1.114 84 W CA -0.606 56.664 57.345 -0.126 0.000 1.231 84 W CB 1.786 31.182 29.460 -0.106 0.000 1.388 84 W HN 0.139 nan 8.180 nan 0.000 0.485 85 M N 4.074 123.669 119.600 -0.009 0.000 2.113 85 M HA 0.443 4.923 4.480 -0.000 0.000 0.352 85 M C -1.364 174.817 176.300 -0.199 0.000 1.170 85 M CA -0.169 55.055 55.300 -0.127 0.000 1.053 85 M CB 0.237 32.749 32.600 -0.146 0.000 1.601 85 M HN 0.378 nan 8.290 nan 0.000 0.459 86 N N 3.298 121.720 118.700 -0.463 0.000 2.314 86 N HA 0.674 5.414 4.740 -0.000 0.000 0.294 86 N C -1.757 173.328 175.510 -0.709 0.000 1.029 86 N CA -0.609 52.029 53.050 -0.687 0.000 0.845 86 N CB 2.317 40.088 38.487 -1.193 0.000 1.321 86 N HN 0.448 nan 8.380 nan 0.000 0.481 87 V N 1.728 121.379 119.914 -0.438 0.000 2.376 87 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 87 V C -0.198 175.763 176.094 -0.223 0.000 1.015 87 V CA -0.821 61.312 62.300 -0.278 0.000 0.834 87 V CB 1.238 32.973 31.823 -0.148 0.000 1.001 87 V HN 0.559 nan 8.190 nan 0.000 0.428 88 K N 3.844 124.152 120.400 -0.152 0.000 2.227 88 K HA 0.731 5.051 4.320 -0.000 0.000 0.280 88 K C -0.092 176.462 176.600 -0.075 0.000 1.041 88 K CA -0.410 55.852 56.287 -0.042 0.000 0.905 88 K CB 1.342 33.942 32.500 0.167 0.000 1.068 88 K HN 0.771 nan 8.250 nan 0.000 0.470 89 A N 6.703 129.447 122.820 -0.127 0.000 2.366 89 A HA 0.369 4.689 4.320 -0.000 0.000 0.322 89 A C -0.342 177.170 177.584 -0.120 0.000 1.397 89 A CA -0.737 51.169 52.037 -0.219 0.000 0.984 89 A CB -0.181 18.553 19.000 -0.444 0.000 1.149 89 A HN 0.776 nan 8.150 nan 0.000 0.540 90 I N 5.798 126.375 120.570 0.011 0.000 2.304 90 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 90 I C -1.628 174.649 176.117 0.267 0.000 1.018 90 I CA -1.909 59.449 61.300 0.097 0.000 1.260 90 I CB 1.662 39.699 38.000 0.061 0.000 1.390 90 I HN 0.529 nan 8.210 nan 0.000 0.475 91 P HA 0.208 nan 4.420 nan 0.000 0.339 91 P C -0.615 176.732 177.300 0.077 0.000 1.376 91 P CA -0.250 63.014 63.100 0.273 0.000 0.797 91 P CB 0.527 32.380 31.700 0.256 0.000 1.872 92 S N -1.162 114.547 115.700 0.014 0.000 2.568 92 S HA 0.452 4.922 4.470 -0.000 0.000 0.293 92 S C 0.021 174.623 174.600 0.002 0.000 1.089 92 S CA -0.737 57.459 58.200 -0.007 0.000 0.945 92 S CB 1.009 64.182 63.200 -0.045 0.000 1.077 92 S HN 0.321 nan 8.310 nan 0.000 0.485 93 M N 2.785 122.386 119.600 0.002 0.000 2.188 93 M HA 0.190 4.670 4.480 -0.000 0.000 0.354 93 M C -1.177 175.122 176.300 -0.002 0.000 1.342 93 M CA -0.184 55.119 55.300 0.004 0.000 1.117 93 M CB -0.215 32.387 32.600 0.004 0.000 1.670 93 M HN 0.567 nan 8.290 nan 0.000 0.466 94 D N 5.203 125.603 120.400 -0.000 0.000 2.338 94 D HA 0.115 4.755 4.640 -0.000 0.000 0.255 94 D C 0.499 176.797 176.300 -0.003 0.000 1.237 94 D CA 0.066 54.064 54.000 -0.003 0.000 0.883 94 D CB 0.697 41.496 40.800 -0.001 0.000 1.087 94 D HN 0.356 nan 8.370 nan 0.000 0.485 95 K N 0.170 120.568 120.400 -0.005 0.000 2.525 95 K HA -0.025 4.295 4.320 -0.000 0.000 0.192 95 K C 1.452 178.050 176.600 -0.003 0.000 1.029 95 K CA 0.190 56.475 56.287 -0.004 0.000 1.029 95 K CB 0.121 32.618 32.500 -0.004 0.000 0.814 95 K HN 0.284 nan 8.250 nan 0.000 0.503 96 S N -0.690 115.008 115.700 -0.003 0.000 2.511 96 S HA 0.124 4.594 4.470 -0.000 0.000 0.214 96 S C 1.102 175.701 174.600 -0.001 0.000 0.997 96 S CA -0.150 58.049 58.200 -0.003 0.000 0.908 96 S CB 0.270 63.468 63.200 -0.004 0.000 0.803 96 S HN -0.036 nan 8.310 nan 0.000 0.504 97 K N 1.319 121.719 120.400 -0.000 0.000 2.447 97 K HA 0.360 4.680 4.320 -0.000 0.000 0.205 97 K C 1.376 177.977 176.600 0.001 0.000 1.059 97 K CA -0.300 55.988 56.287 0.001 0.000 1.065 97 K CB -0.081 32.420 32.500 0.002 0.000 0.885 97 K HN 0.253 nan 8.250 nan 0.000 0.545 98 L N 2.410 123.633 121.223 0.000 0.000 2.081 98 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 98 L C 1.122 177.993 176.870 0.000 0.000 1.080 98 L CA 2.409 57.249 54.840 0.000 0.000 0.754 98 L CB -0.971 41.088 42.059 -0.000 0.000 0.893 98 L HN 0.224 nan 8.230 nan 0.000 0.433 99 T N -2.508 112.046 114.554 0.000 0.000 3.284 99 T HA 0.350 4.700 4.350 -0.000 0.000 0.249 99 T C 0.221 174.921 174.700 0.001 0.000 0.944 99 T CA -0.512 61.588 62.100 0.000 0.000 0.919 99 T CB 0.051 68.919 68.868 -0.000 0.000 1.089 99 T HN 0.497 nan 8.240 nan 0.000 0.576 100 E N 0.399 120.600 120.200 0.001 0.000 2.460 100 E HA 0.416 4.766 4.350 -0.000 0.000 0.277 100 E C -1.312 175.289 176.600 0.002 0.000 1.010 100 E CA -1.248 55.153 56.400 0.001 0.000 0.838 100 E CB 0.841 30.542 29.700 0.002 0.000 1.448 100 E HN 0.042 nan 8.360 nan 0.000 0.462 101 N N 1.376 120.077 118.700 0.002 0.000 2.645 101 N HA 0.195 4.935 4.740 -0.000 0.000 0.233 101 N C -1.114 174.397 175.510 0.003 0.000 1.058 101 N CA -0.190 52.861 53.050 0.002 0.000 0.942 101 N CB 0.861 39.349 38.487 0.002 0.000 1.210 101 N HN 0.434 nan 8.380 nan 0.000 0.512 102 T N -1.541 113.015 114.554 0.004 0.000 2.949 102 T HA 0.699 5.049 4.350 -0.000 0.000 0.287 102 T C -0.565 174.139 174.700 0.007 0.000 1.034 102 T CA -0.902 61.201 62.100 0.006 0.000 1.018 102 T CB 1.420 70.293 68.868 0.007 0.000 1.135 102 T HN 0.139 nan 8.240 nan 0.000 0.532 103 L N 0.974 122.202 121.223 0.009 0.000 2.406 103 L HA 0.494 4.834 4.340 -0.000 0.000 0.270 103 L C -0.751 176.128 176.870 0.014 0.000 0.982 103 L CA -0.306 54.540 54.840 0.009 0.000 0.843 103 L CB 1.730 43.794 42.059 0.008 0.000 1.225 103 L HN 0.807 nan 8.230 nan 0.000 0.412 104 Q N 4.827 124.637 119.800 0.016 0.000 2.282 104 Q HA 0.654 4.994 4.340 -0.000 0.000 0.260 104 Q C -1.383 174.631 176.000 0.022 0.000 0.964 104 Q CA -0.727 55.090 55.803 0.024 0.000 0.880 104 Q CB 2.420 31.176 28.738 0.029 0.000 1.286 104 Q HN 0.639 nan 8.270 nan 0.000 0.445 105 L N 1.010 122.248 121.223 0.025 0.000 2.334 105 L HA 0.733 5.073 4.340 -0.000 0.000 0.276 105 L C -0.318 176.559 176.870 0.012 0.000 1.014 105 L CA -0.942 53.906 54.840 0.015 0.000 0.815 105 L CB 1.677 43.740 42.059 0.007 0.000 1.268 105 L HN 0.598 nan 8.230 nan 0.000 0.428 106 A N 4.154 126.975 122.820 0.002 0.000 2.786 106 A HA 0.477 4.797 4.320 -0.000 0.000 0.346 106 A C -0.091 177.472 177.584 -0.036 0.000 1.265 106 A CA -0.555 51.475 52.037 -0.012 0.000 0.858 106 A CB -0.110 18.899 19.000 0.016 0.000 1.118 106 A HN 0.484 nan 8.150 nan 0.000 0.482 107 I N 2.502 123.027 120.570 -0.076 0.000 2.752 107 I HA 0.021 4.191 4.170 -0.000 0.000 0.289 107 I C 0.244 176.306 176.117 -0.092 0.000 1.197 107 I CA 0.850 62.100 61.300 -0.083 0.000 1.432 107 I CB -0.468 37.467 38.000 -0.109 0.000 1.359 107 I HN 0.424 nan 8.210 nan 0.000 0.571 108 I N 4.952 125.481 120.570 -0.069 0.000 2.646 108 I HA 0.323 4.493 4.170 -0.000 0.000 0.299 108 I C 0.042 176.102 176.117 -0.095 0.000 1.036 108 I CA -0.515 60.733 61.300 -0.086 0.000 1.074 108 I CB 2.164 40.133 38.000 -0.052 0.000 1.258 108 I HN 0.415 nan 8.210 nan 0.000 0.430 109 S N 4.090 119.717 115.700 -0.122 0.000 2.478 109 S HA 0.528 4.997 4.470 -0.000 0.000 0.312 109 S C -0.580 173.955 174.600 -0.108 0.000 1.094 109 S CA -0.653 57.490 58.200 -0.095 0.000 1.081 109 S CB 1.521 64.673 63.200 -0.080 0.000 1.007 109 S HN 0.568 nan 8.310 nan 0.000 0.475 110 R N 3.734 124.203 120.500 -0.052 0.000 2.439 110 R HA 0.706 5.046 4.340 -0.000 0.000 0.310 110 R C -0.969 175.414 176.300 0.138 0.000 0.955 110 R CA -0.599 55.508 56.100 0.012 0.000 0.853 110 R CB 0.448 30.735 30.300 -0.022 0.000 1.171 110 R HN 0.783 nan 8.270 nan 0.000 0.449 111 I N -0.132 120.515 120.570 0.128 0.000 2.730 111 I HA 0.507 4.677 4.170 -0.000 0.000 0.298 111 I C -0.899 175.113 176.117 -0.175 0.000 1.089 111 I CA -1.399 59.929 61.300 0.046 0.000 1.041 111 I CB 2.449 40.422 38.000 -0.045 0.000 1.235 111 I HN 0.472 nan 8.210 nan 0.000 0.423 112 K N 3.725 123.823 120.400 -0.504 0.000 2.436 112 K HA 0.344 4.664 4.320 -0.000 0.000 0.275 112 K C -0.891 175.200 176.600 -0.848 0.000 0.999 112 K CA -0.293 55.344 56.287 -1.083 0.000 0.980 112 K CB 0.827 32.620 32.500 -1.178 0.000 0.919 112 K HN 0.482 nan 8.250 nan 0.000 0.484 113 L N 4.114 124.776 121.223 -0.936 0.000 2.415 113 L HA 0.301 4.641 4.340 -0.000 0.000 0.268 113 L C -1.780 174.736 176.870 -0.591 0.000 0.984 113 L CA -0.410 54.054 54.840 -0.627 0.000 0.853 113 L CB 0.596 42.346 42.059 -0.515 0.000 1.215 113 L HN 0.473 nan 8.230 nan 0.000 0.419 114 Y N 4.307 124.515 120.300 -0.153 0.000 2.341 114 Y HA 0.269 4.819 4.550 0.000 0.000 0.340 114 Y C -0.585 175.378 175.900 0.104 0.000 0.997 114 Y CA -0.456 57.632 58.100 -0.020 0.000 1.149 114 Y CB 1.154 39.620 38.460 0.010 0.000 1.171 114 Y HN 0.566 nan 8.280 nan 0.000 0.494 115 Y N 5.493 125.935 120.300 0.237 0.000 2.632 115 Y HA 0.220 4.770 4.550 -0.000 0.000 0.336 115 Y C 0.235 176.265 175.900 0.218 0.000 1.237 115 Y CA -1.017 57.235 58.100 0.254 0.000 1.595 115 Y CB -0.107 38.536 38.460 0.304 0.000 1.508 115 Y HN 0.492 nan 8.280 nan 0.000 0.480 116 R N 7.248 127.712 120.500 -0.060 0.000 2.248 116 R HA 0.305 4.645 4.340 -0.000 0.000 0.337 116 R C -2.704 173.408 176.300 -0.313 0.000 1.106 116 R CA -1.886 54.122 56.100 -0.154 0.000 0.959 116 R CB 0.369 30.657 30.300 -0.021 0.000 1.075 116 R HN 0.377 nan 8.270 nan 0.000 0.480 117 P HA -0.081 nan 4.420 nan 0.000 0.256 117 P C -0.808 176.384 177.300 -0.180 0.000 1.189 117 P CA 0.390 63.303 63.100 -0.311 0.000 0.808 117 P CB 0.766 32.350 31.700 -0.193 0.000 0.793 118 A N 4.208 126.939 122.820 -0.149 0.000 2.993 118 A HA 0.111 4.431 4.320 -0.000 0.000 0.281 118 A C 1.033 178.584 177.584 -0.056 0.000 1.847 118 A CA 0.737 52.725 52.037 -0.081 0.000 1.470 118 A CB -1.011 17.949 19.000 -0.067 0.000 1.028 118 A HN 0.432 nan 8.150 nan 0.000 0.604 119 K N 0.494 120.862 120.400 -0.053 0.000 2.668 119 K HA 0.163 4.483 4.320 -0.000 0.000 0.142 119 K C -0.823 175.755 176.600 -0.037 0.000 1.271 119 K CA 0.005 56.271 56.287 -0.036 0.000 1.123 119 K CB -0.640 31.840 32.500 -0.033 0.000 1.100 119 K HN 0.507 nan 8.250 nan 0.000 0.438 120 L N 0.945 122.143 121.223 -0.042 0.000 2.350 120 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 120 L C 1.451 178.328 176.870 0.011 0.000 1.099 120 L CA -0.166 54.649 54.840 -0.041 0.000 0.808 120 L CB 1.334 43.334 42.059 -0.097 0.000 1.149 120 L HN 0.177 nan 8.230 nan 0.000 0.442 121 A N 3.797 126.624 122.820 0.012 0.000 1.861 121 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 121 A C 0.783 178.402 177.584 0.058 0.000 1.322 121 A CA 0.300 52.353 52.037 0.026 0.000 0.601 121 A CB -0.564 18.444 19.000 0.015 0.000 0.966 121 A HN 0.591 nan 8.150 nan 0.000 0.471 122 L N 3.158 124.425 121.223 0.073 0.000 2.810 122 L HA 0.096 4.436 4.340 -0.000 0.000 0.279 122 L C -2.054 174.900 176.870 0.141 0.000 1.144 122 L CA -1.334 53.562 54.840 0.094 0.000 0.998 122 L CB -0.618 41.507 42.059 0.109 0.000 1.342 122 L HN 0.254 nan 8.230 nan 0.000 0.473 123 P HA 0.066 nan 4.420 nan 0.000 0.267 123 P C -2.190 175.020 177.300 -0.150 0.000 1.200 123 P CA -1.134 61.975 63.100 0.015 0.000 0.772 123 P CB 0.091 31.788 31.700 -0.006 0.000 0.855 124 P HA -0.263 nan 4.420 nan 0.000 0.216 124 P C 0.970 177.995 177.300 -0.457 0.000 1.154 124 P CA 2.076 64.688 63.100 -0.814 0.000 0.865 124 P CB -0.302 31.072 31.700 -0.542 0.000 0.789 125 D N -0.122 120.144 120.400 -0.223 0.000 2.178 125 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 125 D C 1.890 178.130 176.300 -0.100 0.000 0.980 125 D CA 0.899 54.825 54.000 -0.123 0.000 0.842 125 D CB -1.338 39.430 40.800 -0.054 0.000 0.948 125 D HN 0.263 nan 8.370 nan 0.000 0.472 126 Q N -0.522 119.217 119.800 -0.101 0.000 2.244 126 Q HA 0.382 4.722 4.340 -0.000 0.000 0.239 126 Q C 0.857 176.822 176.000 -0.059 0.000 0.890 126 Q CA -0.077 55.693 55.803 -0.055 0.000 0.964 126 Q CB 0.080 28.801 28.738 -0.029 0.000 1.076 126 Q HN 0.422 nan 8.270 nan 0.000 0.447 127 A N -0.511 122.244 122.820 -0.108 0.000 1.963 127 A HA 0.238 4.558 4.320 -0.000 0.000 0.207 127 A C 2.047 179.616 177.584 -0.026 0.000 1.243 127 A CA 0.766 52.750 52.037 -0.088 0.000 0.728 127 A CB -0.360 18.511 19.000 -0.216 0.000 0.895 127 A HN 0.482 nan 8.150 nan 0.000 0.467 128 A N 0.648 123.467 122.820 -0.002 0.000 2.024 128 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 128 A C 1.732 179.427 177.584 0.184 0.000 1.164 128 A CA 1.953 54.052 52.037 0.103 0.000 0.643 128 A CB -0.449 18.633 19.000 0.137 0.000 0.806 128 A HN 0.601 nan 8.150 nan 0.000 0.451 129 E N 0.350 120.617 120.200 0.112 0.000 2.107 129 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 129 E C 1.439 178.105 176.600 0.110 0.000 0.982 129 E CA 0.953 57.431 56.400 0.130 0.000 0.809 129 E CB -0.121 29.620 29.700 0.068 0.000 0.756 129 E HN 0.322 nan 8.360 nan 0.000 0.459 130 K N 0.741 121.171 120.400 0.050 0.000 2.585 130 K HA -0.044 4.276 4.320 -0.000 0.000 0.194 130 K C 0.208 176.791 176.600 -0.028 0.000 1.037 130 K CA 0.159 56.455 56.287 0.015 0.000 0.964 130 K CB -0.501 31.999 32.500 0.000 0.000 0.787 130 K HN 0.136 nan 8.250 nan 0.000 0.488 131 L N 2.136 123.337 121.223 -0.037 0.000 2.342 131 L HA 0.095 4.434 4.340 -0.000 0.000 0.285 131 L C 0.122 176.855 176.870 -0.229 0.000 1.095 131 L CA 0.130 54.831 54.840 -0.232 0.000 0.843 131 L CB 0.130 41.942 42.059 -0.412 0.000 1.201 131 L HN -0.000 nan 8.230 nan 0.000 0.445 132 R N 3.442 123.783 120.500 -0.266 0.000 2.719 132 R HA 0.735 5.075 4.340 -0.000 0.000 0.233 132 R C -0.837 175.237 176.300 -0.377 0.000 1.257 132 R CA -0.586 55.467 56.100 -0.078 0.000 1.109 132 R CB 0.769 31.066 30.300 -0.006 0.000 1.447 132 R HN 0.417 nan 8.270 nan 0.000 0.537 133 F N -1.241 118.693 119.950 -0.027 0.000 3.205 133 F HA 0.540 5.067 4.527 -0.000 0.000 0.336 133 F C -0.329 175.462 175.800 -0.016 0.000 1.255 133 F CA -0.897 57.085 58.000 -0.030 0.000 0.998 133 F CB 1.033 40.021 39.000 -0.020 0.000 1.531 133 F HN 0.190 nan 8.300 nan 0.000 0.521 134 R N 1.183 121.830 120.500 0.246 0.000 2.937 134 R HA 0.227 4.567 4.340 -0.000 0.000 0.195 134 R C -1.746 174.620 176.300 0.110 0.000 1.522 134 R CA -0.558 55.615 56.100 0.122 0.000 0.947 134 R CB 0.466 30.806 30.300 0.068 0.000 1.503 134 R HN 0.710 nan 8.270 nan 0.000 0.491 135 R N 1.418 121.973 120.500 0.092 0.000 2.216 135 R HA 0.452 4.792 4.340 -0.000 0.000 0.332 135 R C -0.694 175.626 176.300 0.033 0.000 1.056 135 R CA -0.134 55.998 56.100 0.053 0.000 0.901 135 R CB 1.532 31.838 30.300 0.011 0.000 1.039 135 R HN 0.182 nan 8.270 nan 0.000 0.456 136 S N 2.119 117.838 115.700 0.032 0.000 3.161 136 S HA 0.558 5.028 4.470 -0.000 0.000 0.214 136 S C 0.854 175.463 174.600 0.016 0.000 1.105 136 S CA -0.241 57.973 58.200 0.022 0.000 1.369 136 S CB 0.516 63.729 63.200 0.023 0.000 0.959 136 S HN 0.761 nan 8.310 nan 0.000 0.572 137 A N 0.359 123.187 122.820 0.015 0.000 2.508 137 A HA 0.353 4.673 4.320 -0.000 0.000 0.250 137 A C 0.630 178.222 177.584 0.013 0.000 1.208 137 A CA 0.404 52.447 52.037 0.011 0.000 0.960 137 A CB -0.277 18.729 19.000 0.009 0.000 1.099 137 A HN 0.753 nan 8.150 nan 0.000 0.542 138 N N -3.197 115.513 118.700 0.016 0.000 1.856 138 N HA 0.036 4.776 4.740 -0.000 0.000 0.223 138 N C -0.447 175.076 175.510 0.022 0.000 1.438 138 N CA 0.617 53.677 53.050 0.018 0.000 0.693 138 N CB -0.109 38.386 38.487 0.014 0.000 1.051 138 N HN -0.089 nan 8.380 nan 0.000 0.563 139 S N 0.988 116.703 115.700 0.025 0.000 2.327 139 S HA 0.305 4.775 4.470 -0.000 0.000 0.203 139 S C -0.590 174.034 174.600 0.039 0.000 1.326 139 S CA -0.689 57.528 58.200 0.028 0.000 1.248 139 S CB 0.130 63.344 63.200 0.022 0.000 1.199 139 S HN 0.391 nan 8.310 nan 0.000 0.422 140 L N 2.568 123.821 121.223 0.051 0.000 2.455 140 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 140 L C -0.432 176.488 176.870 0.083 0.000 1.174 140 L CA 0.676 55.564 54.840 0.080 0.000 0.869 140 L CB 0.635 42.751 42.059 0.094 0.000 1.130 140 L HN 0.226 nan 8.230 nan 0.000 0.474 141 T N 6.301 120.910 114.554 0.092 0.000 2.821 141 T HA 0.352 4.702 4.350 -0.000 0.000 0.307 141 T C -0.124 174.572 174.700 -0.006 0.000 1.034 141 T CA -0.589 61.535 62.100 0.041 0.000 0.953 141 T CB 0.708 69.587 68.868 0.019 0.000 0.968 141 T HN 0.280 nan 8.240 nan 0.000 0.462 142 L N 4.343 125.526 121.223 -0.067 0.000 2.418 142 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 142 L C 0.089 176.802 176.870 -0.263 0.000 1.135 142 L CA -0.207 54.472 54.840 -0.269 0.000 0.870 142 L CB 0.077 42.015 42.059 -0.202 0.000 1.154 142 L HN 0.596 nan 8.230 nan 0.000 0.462 143 I N 4.432 124.780 120.570 -0.370 0.000 2.447 143 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 143 I C -0.531 175.430 176.117 -0.260 0.000 1.023 143 I CA -0.376 60.778 61.300 -0.244 0.000 1.083 143 I CB 1.675 39.576 38.000 -0.166 0.000 1.245 143 I HN 0.601 nan 8.210 nan 0.000 0.434 144 N N 8.871 127.455 118.700 -0.192 0.000 2.442 144 N HA 0.584 5.324 4.740 -0.000 0.000 0.274 144 N C -2.440 172.998 175.510 -0.120 0.000 1.002 144 N CA -1.988 50.964 53.050 -0.163 0.000 0.910 144 N CB 2.357 40.748 38.487 -0.159 0.000 1.244 144 N HN 0.381 nan 8.380 nan 0.000 0.492 145 P HA 0.074 nan 4.420 nan 0.000 0.261 145 P C -0.080 177.190 177.300 -0.050 0.000 1.268 145 P CA 0.187 63.247 63.100 -0.067 0.000 0.833 145 P CB 0.060 31.730 31.700 -0.050 0.000 1.231 146 T N -2.092 112.442 114.554 -0.035 0.000 2.874 146 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 146 T C -1.858 172.818 174.700 -0.040 0.000 0.994 146 T CA -1.950 60.163 62.100 0.021 0.000 1.015 146 T CB 1.001 69.943 68.868 0.123 0.000 1.028 146 T HN -0.131 nan 8.240 nan 0.000 0.523 147 P HA 0.170 nan 4.420 nan 0.000 0.255 147 P C -0.983 176.041 177.300 -0.460 0.000 1.357 147 P CA -0.066 62.853 63.100 -0.302 0.000 0.839 147 P CB -0.383 31.091 31.700 -0.377 0.000 1.356 148 Y N -1.163 119.028 120.300 -0.181 0.000 2.468 148 Y HA 0.385 4.935 4.550 -0.000 0.000 0.342 148 Y C 0.468 176.207 175.900 -0.267 0.000 1.021 148 Y CA -1.338 56.630 58.100 -0.220 0.000 1.079 148 Y CB 0.738 39.083 38.460 -0.192 0.000 1.226 148 Y HN -0.221 nan 8.280 nan 0.000 0.460 149 Y N 2.967 123.123 120.300 -0.241 0.000 2.584 149 Y HA 0.221 4.771 4.550 -0.000 0.000 0.351 149 Y C -0.103 175.703 175.900 -0.155 0.000 1.030 149 Y CA -0.118 57.863 58.100 -0.198 0.000 1.332 149 Y CB 0.037 38.370 38.460 -0.213 0.000 1.148 149 Y HN 0.321 nan 8.280 nan 0.000 0.528 150 L N 4.495 125.734 121.223 0.028 0.000 2.325 150 L HA 0.174 4.514 4.340 -0.000 0.000 0.284 150 L C 0.392 177.297 176.870 0.059 0.000 1.089 150 L CA -0.171 54.675 54.840 0.011 0.000 0.836 150 L CB 0.249 42.282 42.059 -0.043 0.000 1.184 150 L HN 0.554 nan 8.230 nan 0.000 0.444 151 T N 3.062 117.665 114.554 0.081 0.000 3.455 151 T HA 0.157 4.507 4.350 -0.000 0.000 0.286 151 T C 0.422 175.178 174.700 0.093 0.000 1.157 151 T CA -0.346 61.818 62.100 0.107 0.000 1.090 151 T CB -0.159 68.782 68.868 0.122 0.000 1.112 151 T HN 0.204 nan 8.240 nan 0.000 0.779 152 V N 3.587 123.546 119.914 0.075 0.000 2.529 152 V HA 0.329 4.449 4.120 -0.000 0.000 0.292 152 V C 0.871 177.032 176.094 0.110 0.000 1.028 152 V CA 0.122 62.474 62.300 0.087 0.000 1.074 152 V CB 0.923 32.757 31.823 0.018 0.000 0.958 152 V HN 0.779 nan 8.190 nan 0.000 0.481 153 T N 2.852 117.489 114.554 0.138 0.000 2.865 153 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 153 T C -0.045 174.733 174.700 0.130 0.000 1.119 153 T CA -0.390 61.780 62.100 0.118 0.000 1.007 153 T CB 1.280 70.206 68.868 0.097 0.000 1.225 153 T HN 0.867 nan 8.240 nan 0.000 0.515 154 E N 0.269 120.528 120.200 0.098 0.000 2.328 154 E HA -0.198 4.152 4.350 -0.000 0.000 0.233 154 E C -0.570 176.096 176.600 0.109 0.000 1.219 154 E CA 0.002 56.453 56.400 0.086 0.000 0.717 154 E CB -1.313 28.430 29.700 0.071 0.000 1.210 154 E HN 0.378 nan 8.360 nan 0.000 0.381 155 L N 1.633 122.931 121.223 0.125 0.000 2.416 155 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 155 L C -0.042 176.884 176.870 0.092 0.000 1.161 155 L CA 0.366 55.295 54.840 0.148 0.000 0.845 155 L CB 0.585 42.734 42.059 0.150 0.000 1.119 155 L HN 0.056 nan 8.230 nan 0.000 0.464 156 N N 3.820 122.565 118.700 0.075 0.000 2.336 156 N HA 0.356 5.096 4.740 -0.000 0.000 0.290 156 N C -0.562 174.950 175.510 0.002 0.000 1.058 156 N CA -0.229 52.841 53.050 0.034 0.000 0.865 156 N CB 1.947 40.448 38.487 0.023 0.000 1.581 156 N HN 0.661 nan 8.380 nan 0.000 0.480 157 A N 0.694 123.511 122.820 -0.004 0.000 2.233 157 A HA 0.446 4.766 4.320 -0.000 0.000 0.230 157 A C 1.438 179.004 177.584 -0.031 0.000 1.347 157 A CA 0.939 52.960 52.037 -0.026 0.000 1.087 157 A CB -1.121 17.872 19.000 -0.012 0.000 0.871 157 A HN 1.027 nan 8.150 nan 0.000 0.519 158 G N -0.832 107.950 108.800 -0.030 0.000 3.400 158 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.209 158 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.209 158 G C 1.312 176.202 174.900 -0.016 0.000 1.411 158 G CA 0.883 45.966 45.100 -0.028 0.000 0.917 158 G HN 1.382 nan 8.290 nan 0.000 0.570 159 T N -1.999 112.549 114.554 -0.010 0.000 2.987 159 T HA 0.453 4.803 4.350 -0.000 0.000 0.248 159 T C 0.965 175.665 174.700 0.001 0.000 0.997 159 T CA 1.074 63.172 62.100 -0.005 0.000 1.013 159 T CB 0.395 69.260 68.868 -0.005 0.000 1.077 159 T HN 0.627 nan 8.240 nan 0.000 0.483 160 R N 2.841 123.342 120.500 0.001 0.000 2.242 160 R HA 0.508 4.848 4.340 -0.000 0.000 0.334 160 R C -0.559 175.748 176.300 0.013 0.000 1.071 160 R CA -0.919 55.185 56.100 0.006 0.000 0.922 160 R CB -0.103 30.200 30.300 0.005 0.000 1.023 160 R HN 0.227 nan 8.270 nan 0.000 0.458 161 V N 7.069 126.993 119.914 0.017 0.000 2.572 161 V HA 0.209 4.329 4.120 -0.000 0.000 0.291 161 V C 0.192 176.303 176.094 0.030 0.000 1.039 161 V CA 0.024 62.339 62.300 0.025 0.000 1.055 161 V CB 0.346 32.183 31.823 0.024 0.000 0.969 161 V HN 0.779 nan 8.190 nan 0.000 0.482 162 L N 4.514 125.761 121.223 0.040 0.000 2.793 162 L HA 0.664 5.004 4.340 -0.000 0.000 0.242 162 L C 0.071 176.969 176.870 0.048 0.000 1.315 162 L CA -0.828 54.039 54.840 0.044 0.000 1.263 162 L CB 0.831 42.923 42.059 0.055 0.000 2.076 162 L HN 0.608 nan 8.230 nan 0.000 0.575 163 E N -0.009 120.222 120.200 0.052 0.000 2.227 163 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 163 E C -0.924 175.714 176.600 0.062 0.000 0.907 163 E CA -0.778 55.653 56.400 0.051 0.000 0.786 163 E CB 1.301 31.026 29.700 0.042 0.000 1.191 163 E HN 0.378 nan 8.360 nan 0.000 0.411 164 N N 0.922 119.660 118.700 0.064 0.000 2.237 164 N HA 0.163 4.903 4.740 -0.000 0.000 0.222 164 N C -0.659 174.895 175.510 0.072 0.000 1.311 164 N CA 0.795 53.890 53.050 0.074 0.000 0.880 164 N CB 0.663 39.195 38.487 0.075 0.000 1.106 164 N HN 0.523 nan 8.380 nan 0.000 0.435 165 A N -0.280 122.586 122.820 0.077 0.000 2.608 165 A HA 0.524 4.844 4.320 -0.000 0.000 0.292 165 A C -1.608 176.030 177.584 0.090 0.000 1.066 165 A CA -0.596 51.485 52.037 0.073 0.000 0.676 165 A CB 1.149 20.179 19.000 0.050 0.000 1.277 165 A HN 0.436 nan 8.150 nan 0.000 0.413 166 L N 1.880 123.170 121.223 0.111 0.000 2.457 166 L HA 0.512 4.852 4.340 -0.000 0.000 0.252 166 L C -0.952 176.017 176.870 0.165 0.000 1.132 166 L CA -0.266 54.672 54.840 0.164 0.000 0.938 166 L CB 0.970 43.161 42.059 0.220 0.000 1.246 166 L HN 0.450 nan 8.230 nan 0.000 0.476 167 V N 6.156 126.115 119.914 0.076 0.000 2.450 167 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 167 V C -1.611 174.463 176.094 -0.034 0.000 1.019 167 V CA -0.949 61.350 62.300 -0.002 0.000 1.062 167 V CB -0.114 31.652 31.823 -0.095 0.000 0.979 167 V HN 0.587 nan 8.190 nan 0.000 0.477 168 P HA 0.220 nan 4.420 nan 0.000 0.272 168 P C -2.783 174.189 177.300 -0.546 0.000 1.240 168 P CA -1.952 60.821 63.100 -0.544 0.000 0.791 168 P CB 0.004 31.542 31.700 -0.269 0.000 0.978 169 P HA 0.119 nan 4.420 nan 0.000 0.267 169 P C 0.338 177.481 177.300 -0.261 0.000 1.209 169 P CA 0.681 63.525 63.100 -0.426 0.000 0.763 169 P CB -0.249 31.193 31.700 -0.430 0.000 0.816 170 M N 0.537 120.030 119.600 -0.180 0.000 2.576 170 M HA -0.203 4.277 4.480 -0.000 0.000 0.200 170 M C 0.558 176.786 176.300 -0.119 0.000 0.487 170 M CA 1.024 56.249 55.300 -0.125 0.000 0.553 170 M CB -1.948 30.590 32.600 -0.104 0.000 2.042 170 M HN 0.575 nan 8.290 nan 0.000 0.758 171 G N 0.171 108.887 108.800 -0.140 0.000 3.176 171 G HA2 0.890 4.850 3.960 -0.000 0.000 0.272 171 G HA3 0.890 4.850 3.960 -0.000 0.000 0.272 171 G C -1.013 173.824 174.900 -0.106 0.000 1.349 171 G CA -0.270 44.763 45.100 -0.112 0.000 0.953 171 G HN 0.462 nan 8.290 nan 0.000 0.559 172 E N -1.686 118.465 120.200 -0.081 0.000 2.430 172 E HA 0.698 5.048 4.350 -0.000 0.000 0.279 172 E C -1.739 174.832 176.600 -0.050 0.000 1.003 172 E CA -1.013 55.338 56.400 -0.082 0.000 0.801 172 E CB 1.942 31.598 29.700 -0.074 0.000 1.313 172 E HN 0.321 nan 8.360 nan 0.000 0.459 173 S N 0.551 116.221 115.700 -0.050 0.000 2.566 173 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 173 S C -1.020 173.574 174.600 -0.009 0.000 1.157 173 S CA -0.873 57.318 58.200 -0.016 0.000 0.938 173 S CB 1.746 64.947 63.200 0.002 0.000 1.087 173 S HN 0.629 nan 8.310 nan 0.000 0.474 174 T N -0.006 114.553 114.554 0.008 0.000 2.767 174 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 174 T C -0.161 174.558 174.700 0.032 0.000 0.963 174 T CA -0.588 61.526 62.100 0.022 0.000 1.019 174 T CB 0.587 69.468 68.868 0.021 0.000 0.923 174 T HN 0.288 nan 8.240 nan 0.000 0.468 175 V N 3.215 123.156 119.914 0.045 0.000 2.630 175 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 175 V C 0.153 176.273 176.094 0.044 0.000 1.046 175 V CA -1.342 60.986 62.300 0.047 0.000 0.934 175 V CB 1.521 33.380 31.823 0.061 0.000 1.003 175 V HN 0.822 nan 8.190 nan 0.000 0.451 176 K N 3.461 123.883 120.400 0.036 0.000 2.366 176 K HA 0.099 4.419 4.320 -0.000 0.000 0.279 176 K C -0.509 176.110 176.600 0.031 0.000 1.098 176 K CA 0.139 56.445 56.287 0.030 0.000 1.087 176 K CB -0.439 32.076 32.500 0.025 0.000 0.901 176 K HN 0.423 nan 8.250 nan 0.000 0.463 177 L N 7.036 128.277 121.223 0.030 0.000 2.407 177 L HA 0.185 4.525 4.340 -0.000 0.000 0.282 177 L C -1.448 175.433 176.870 0.019 0.000 1.110 177 L CA -1.932 52.924 54.840 0.026 0.000 0.863 177 L CB 0.625 42.700 42.059 0.027 0.000 1.207 177 L HN 0.506 nan 8.230 nan 0.000 0.454 178 P HA -0.197 nan 4.420 nan 0.000 0.221 178 P C 0.831 178.137 177.300 0.010 0.000 1.145 178 P CA 1.227 64.335 63.100 0.013 0.000 0.795 178 P CB 0.344 32.051 31.700 0.013 0.000 0.775 179 S N -1.396 114.309 115.700 0.008 0.000 3.018 179 S HA -0.125 4.345 4.470 -0.000 0.000 0.274 179 S C 0.157 174.759 174.600 0.003 0.000 1.300 179 S CA 1.128 59.332 58.200 0.006 0.000 1.179 179 S CB -2.141 61.063 63.200 0.006 0.000 1.427 179 S HN 0.233 nan 8.310 nan 0.000 0.668 180 D N 1.323 121.725 120.400 0.003 0.000 2.738 180 D HA 0.633 5.273 4.640 -0.000 0.000 0.246 180 D C 0.993 177.292 176.300 -0.001 0.000 1.270 180 D CA 0.612 54.613 54.000 0.002 0.000 0.833 180 D CB 0.269 41.071 40.800 0.003 0.000 1.040 180 D HN 0.595 nan 8.370 nan 0.000 0.487 181 A N -0.009 122.810 122.820 -0.003 0.000 2.845 181 A HA 0.552 4.872 4.320 -0.000 0.000 0.232 181 A C 1.466 179.042 177.584 -0.014 0.000 1.378 181 A CA 1.093 53.125 52.037 -0.009 0.000 1.130 181 A CB -0.376 18.619 19.000 -0.008 0.000 1.412 181 A HN 0.400 nan 8.150 nan 0.000 0.673 182 G N -4.403 104.386 108.800 -0.019 0.000 2.010 182 G HA2 0.329 4.289 3.960 -0.000 0.000 0.088 182 G HA3 0.329 4.289 3.960 -0.000 0.000 0.088 182 G C 0.485 175.367 174.900 -0.030 0.000 1.216 182 G CA 0.925 46.012 45.100 -0.022 0.000 1.074 182 G HN 1.817 nan 8.290 nan 0.000 0.300 183 S N -0.928 114.744 115.700 -0.046 0.000 4.644 183 S HA -0.094 4.376 4.470 -0.000 0.000 0.044 183 S C 0.264 174.815 174.600 -0.082 0.000 0.859 183 S CA 0.890 59.053 58.200 -0.062 0.000 0.954 183 S CB -1.077 62.099 63.200 -0.039 0.000 0.400 183 S HN 0.818 nan 8.310 nan 0.000 0.800 184 N N 2.939 121.599 118.700 -0.067 0.000 2.683 184 N HA 0.201 4.941 4.740 -0.000 0.000 0.256 184 N C 0.041 175.495 175.510 -0.092 0.000 1.270 184 N CA 0.075 53.085 53.050 -0.067 0.000 0.954 184 N CB -0.668 37.792 38.487 -0.045 0.000 1.289 184 N HN 0.534 nan 8.380 nan 0.000 0.508 185 I N 0.849 121.324 120.570 -0.159 0.000 2.906 185 I HA -0.123 4.047 4.170 -0.000 0.000 0.302 185 I C 0.635 176.679 176.117 -0.121 0.000 1.220 185 I CA 0.474 61.634 61.300 -0.232 0.000 1.441 185 I CB -0.095 37.537 38.000 -0.614 0.000 1.336 185 I HN 0.337 nan 8.210 nan 0.000 0.565 186 T N 3.737 118.280 114.554 -0.018 0.000 2.906 186 T HA 0.768 5.118 4.350 -0.000 0.000 0.295 186 T C -0.848 173.964 174.700 0.187 0.000 1.061 186 T CA -0.827 61.284 62.100 0.019 0.000 1.000 186 T CB 2.142 70.993 68.868 -0.029 0.000 1.103 186 T HN 0.588 nan 8.240 nan 0.000 0.486 187 Y N -1.475 118.858 120.300 0.055 0.000 2.620 187 Y HA 0.776 5.326 4.550 -0.000 0.000 0.331 187 Y C -1.400 174.543 175.900 0.072 0.000 1.173 187 Y CA -1.469 56.684 58.100 0.089 0.000 1.076 187 Y CB 1.275 39.841 38.460 0.177 0.000 1.336 187 Y HN 0.843 nan 8.280 nan 0.000 0.459 188 R N 1.117 121.747 120.500 0.216 0.000 2.750 188 R HA 0.781 5.120 4.340 -0.000 0.000 0.281 188 R C -0.858 175.560 176.300 0.197 0.000 0.972 188 R CA -0.706 55.472 56.100 0.130 0.000 0.912 188 R CB 2.464 32.804 30.300 0.067 0.000 1.187 188 R HN 0.986 nan 8.270 nan 0.000 0.464 189 T N -1.531 113.116 114.554 0.155 0.000 2.883 189 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 189 T C -0.155 174.598 174.700 0.089 0.000 1.041 189 T CA -0.803 61.377 62.100 0.133 0.000 1.007 189 T CB 1.121 70.068 68.868 0.132 0.000 1.220 189 T HN 0.380 nan 8.240 nan 0.000 0.552 190 I N 2.981 123.598 120.570 0.078 0.000 2.382 190 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 190 I C 0.101 176.247 176.117 0.047 0.000 1.002 190 I CA -1.062 60.279 61.300 0.068 0.000 1.135 190 I CB 1.411 39.456 38.000 0.075 0.000 1.288 190 I HN 0.814 nan 8.210 nan 0.000 0.448 191 N N 3.713 122.437 118.700 0.039 0.000 2.332 191 N HA 0.095 4.835 4.740 -0.000 0.000 0.282 191 N C 0.397 175.868 175.510 -0.064 0.000 1.288 191 N CA -0.322 52.721 53.050 -0.011 0.000 0.949 191 N CB 0.340 38.844 38.487 0.029 0.000 1.108 191 N HN 0.352 nan 8.380 nan 0.000 0.542 192 D N -1.895 118.362 120.400 -0.238 0.000 2.218 192 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 192 D C 0.765 176.806 176.300 -0.432 0.000 0.976 192 D CA 1.421 55.186 54.000 -0.392 0.000 0.853 192 D CB -0.368 40.054 40.800 -0.631 0.000 0.939 192 D HN 0.574 nan 8.370 nan 0.000 0.481 193 Y N -0.853 119.458 120.300 0.018 0.000 2.457 193 Y HA 0.378 4.928 4.550 -0.000 0.000 0.263 193 Y C 1.643 177.552 175.900 0.015 0.000 1.164 193 Y CA -0.010 58.097 58.100 0.013 0.000 1.274 193 Y CB 0.395 38.858 38.460 0.006 0.000 1.097 193 Y HN -0.035 nan 8.280 nan 0.000 0.523 194 G N 0.543 109.410 108.800 0.113 0.000 2.203 194 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.231 194 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.231 194 G C -0.217 174.740 174.900 0.096 0.000 1.058 194 G CA -0.121 45.031 45.100 0.086 0.000 0.781 194 G HN 0.643 nan 8.290 nan 0.000 0.496 195 A N 0.043 122.932 122.820 0.116 0.000 2.331 195 A HA 0.812 5.132 4.320 -0.000 0.000 0.320 195 A C 0.361 177.991 177.584 0.076 0.000 1.138 195 A CA -0.681 51.413 52.037 0.095 0.000 0.790 195 A CB 1.035 20.101 19.000 0.110 0.000 1.206 195 A HN 0.849 nan 8.150 nan 0.000 0.470 196 L N 3.038 124.296 121.223 0.058 0.000 2.562 196 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 196 L C 1.423 178.319 176.870 0.043 0.000 1.167 196 L CA -0.097 54.774 54.840 0.052 0.000 0.917 196 L CB 0.293 42.377 42.059 0.042 0.000 1.187 196 L HN 0.954 nan 8.230 nan 0.000 0.482 197 T N 2.327 116.908 114.554 0.046 0.000 2.766 197 T HA 0.273 4.623 4.350 -0.000 0.000 0.295 197 T C -2.222 172.483 174.700 0.008 0.000 1.024 197 T CA -1.513 60.605 62.100 0.030 0.000 1.018 197 T CB 0.613 69.502 68.868 0.036 0.000 1.002 197 T HN 0.394 nan 8.240 nan 0.000 0.532 198 P HA 0.112 nan 4.420 nan 0.000 0.268 198 P C -0.407 176.847 177.300 -0.077 0.000 1.205 198 P CA -0.390 62.689 63.100 -0.035 0.000 0.771 198 P CB 0.477 32.157 31.700 -0.034 0.000 0.858 199 K N 4.865 125.215 120.400 -0.083 0.000 2.436 199 K HA 0.118 4.438 4.320 -0.000 0.000 0.282 199 K C 0.298 176.776 176.600 -0.202 0.000 1.044 199 K CA 0.115 56.321 56.287 -0.135 0.000 1.028 199 K CB -0.096 32.353 32.500 -0.085 0.000 0.919 199 K HN 0.444 nan 8.250 nan 0.000 0.474 200 M N 1.506 120.871 119.600 -0.391 0.000 2.861 200 M HA 0.423 4.903 4.480 -0.000 0.000 0.294 200 M C -0.454 175.594 176.300 -0.421 0.000 1.185 200 M CA -1.062 53.998 55.300 -0.401 0.000 0.809 200 M CB 1.548 33.881 32.600 -0.445 0.000 1.722 200 M HN 0.241 nan 8.290 nan 0.000 0.496 201 T N 0.497 114.923 114.554 -0.214 0.000 2.925 201 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 201 T C 0.158 174.938 174.700 0.133 0.000 1.021 201 T CA -0.570 61.486 62.100 -0.073 0.000 1.042 201 T CB 1.495 70.341 68.868 -0.036 0.000 1.037 201 T HN 0.808 nan 8.240 nan 0.000 0.481 202 G N 0.877 109.707 108.800 0.050 0.000 2.356 202 G HA2 0.405 4.365 3.960 -0.000 0.000 0.273 202 G HA3 0.405 4.365 3.960 -0.000 0.000 0.273 202 G C -0.090 174.825 174.900 0.025 0.000 1.213 202 G CA -0.378 44.636 45.100 -0.143 0.000 0.955 202 G HN 0.633 nan 8.290 nan 0.000 0.454 203 V N 5.351 125.479 119.914 0.356 0.000 2.125 203 V HA 0.093 4.213 4.120 -0.000 0.000 0.263 203 V C 0.464 176.733 176.094 0.292 0.000 1.365 203 V CA -0.661 61.791 62.300 0.254 0.000 1.276 203 V CB -0.371 31.587 31.823 0.225 0.000 1.350 203 V HN 0.688 nan 8.190 nan 0.000 0.487 204 M N 3.161 122.885 119.600 0.206 0.000 2.255 204 M HA 0.066 4.546 4.480 -0.000 0.000 0.356 204 M C 0.727 177.107 176.300 0.132 0.000 1.338 204 M CA 0.843 56.261 55.300 0.195 0.000 0.962 204 M CB -0.358 32.298 32.600 0.093 0.000 1.877 204 M HN 0.775 nan 8.290 nan 0.000 0.463 205 E N 0.000 120.270 120.200 0.116 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.440 56.400 0.066 0.000 0.976 205 E CB 0.000 29.724 29.700 0.041 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440