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_O 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 -0.013 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 V N 0.925 120.780 119.914 -0.099 0.000 2.999 2 V HA 0.568 4.688 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 -0.082 0.000 1.155 2 V CB 1.268 32.984 31.823 -0.177 0.000 0.975 2 V HN 1.096 nan 8.190 nan 0.000 0.490 3 A N 4.218 127.021 122.820 -0.028 0.000 2.532 3 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 3 A C -1.042 176.538 177.584 -0.007 0.000 1.058 3 A CA -0.670 51.354 52.037 -0.020 0.000 0.729 3 A CB 0.848 19.843 19.000 -0.008 0.000 1.285 3 A HN 0.695 nan 8.150 nan 0.000 0.396 4 L N 1.999 123.215 121.223 -0.012 0.000 2.439 4 L HA 0.335 4.675 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 0.234 55.072 54.840 -0.003 0.000 0.828 4 L CB 1.006 43.055 42.059 -0.017 0.000 1.106 4 L HN 1.012 nan 8.230 nan 0.000 0.467 5 G N 1.774 110.583 108.800 0.015 0.000 2.509 5 G HA2 0.178 4.138 3.960 -0.000 0.000 0.218 5 G HA3 0.178 4.138 3.960 -0.000 0.000 0.218 5 G C 0.436 175.348 174.900 0.020 0.000 1.124 5 G CA 0.757 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 -1.124 121.703 122.820 0.012 0.000 2.515 6 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 6 A C 0.838 178.421 177.584 -0.002 0.000 1.094 6 A CA 0.387 52.431 52.037 0.011 0.000 0.718 6 A CB 0.976 19.981 19.000 0.008 0.000 1.307 6 A HN 0.295 nan 8.150 nan 0.000 0.408 7 T N -1.580 112.976 114.554 0.003 0.000 3.060 7 T HA 0.306 4.655 4.350 -0.000 0.000 0.249 7 T C 0.546 175.226 174.700 -0.034 0.000 1.079 7 T CA 0.432 62.531 62.100 -0.002 0.000 1.013 7 T CB -0.287 68.592 68.868 0.018 0.000 0.975 7 T HN 1.034 nan 8.240 nan 0.000 0.518 8 R N -0.476 119.992 120.500 -0.053 0.000 2.690 8 R HA 0.622 4.962 4.340 -0.000 0.000 0.269 8 R C -2.518 173.720 176.300 -0.104 0.000 1.037 8 R CA -0.769 55.260 56.100 -0.117 0.000 0.877 8 R CB 1.020 31.257 30.300 -0.104 0.000 1.255 8 R HN 0.051 nan 8.270 nan 0.000 0.467 9 V N 2.097 121.918 119.914 -0.154 0.000 2.709 9 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 9 V C -0.417 175.635 176.094 -0.070 0.000 1.062 9 V CA -0.978 61.265 62.300 -0.095 0.000 0.901 9 V CB 2.140 33.911 31.823 -0.087 0.000 1.003 9 V HN 0.578 nan 8.190 nan 0.000 0.425 10 I N 3.869 124.434 120.570 -0.007 0.000 2.354 10 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 10 I C -0.841 175.315 176.117 0.065 0.000 1.007 10 I CA -0.560 60.772 61.300 0.054 0.000 1.167 10 I CB 1.148 39.162 38.000 0.023 0.000 1.320 10 I HN 0.692 nan 8.210 nan 0.000 0.458 11 Y N 8.649 128.962 120.300 0.020 0.000 2.676 11 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 11 Y C -2.079 173.865 175.900 0.074 0.000 1.057 11 Y CA -2.266 55.887 58.100 0.087 0.000 1.314 11 Y CB 0.803 39.382 38.460 0.199 0.000 1.164 11 Y HN 0.410 nan 8.280 nan 0.000 0.509 12 P HA 0.005 nan 4.420 nan 0.000 0.263 12 P C -0.869 176.373 177.300 -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 -0.153 0.000 0.799 13 A N 3.842 126.566 122.820 -0.159 0.000 2.515 13 A HA 0.437 4.757 4.320 -0.000 0.000 0.263 13 A C 1.548 179.148 177.584 0.025 0.000 1.096 13 A CA 0.963 52.945 52.037 -0.091 0.000 0.769 13 A CB -1.279 17.520 19.000 -0.335 0.000 1.040 13 A HN 0.826 nan 8.150 nan 0.000 0.505 14 G N 1.185 110.063 108.800 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 1.037 120.819 119.800 -0.029 0.000 2.286 15 Q HA 0.167 4.507 4.340 -0.000 0.000 0.290 15 Q C 1.323 177.325 176.000 0.003 0.000 1.049 15 Q CA 0.614 56.346 55.803 -0.119 0.000 0.923 15 Q CB 1.419 29.916 28.738 -0.400 0.000 1.183 15 Q HN 0.631 nan 8.270 nan 0.000 0.383 16 K N 2.280 122.691 120.400 0.019 0.000 2.097 16 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 16 K C 0.112 176.797 176.600 0.141 0.000 1.050 16 K CA 1.260 57.593 56.287 0.075 0.000 0.938 16 K CB 0.444 32.967 32.500 0.038 0.000 0.718 16 K HN 0.742 nan 8.250 nan 0.000 0.442 17 Q N -1.203 118.648 119.800 0.085 0.000 2.503 17 Q HA 0.356 4.696 4.340 -0.000 0.000 0.268 17 Q C -1.642 174.380 176.000 0.036 0.000 0.982 17 Q CA -0.966 54.931 55.803 0.156 0.000 0.907 17 Q CB 1.846 30.654 28.738 0.117 0.000 1.467 17 Q HN -0.144 nan 8.270 nan 0.000 0.394 18 V N 2.233 122.227 119.914 0.134 0.000 2.555 18 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 18 V C -0.651 175.499 176.094 0.092 0.000 1.038 18 V CA -0.491 61.833 62.300 0.040 0.000 0.887 18 V CB 1.703 33.542 31.823 0.027 0.000 0.991 18 V HN 0.838 nan 8.190 nan 0.000 0.434 19 Q N 3.888 123.713 119.800 0.043 0.000 2.337 19 Q HA 0.803 5.143 4.340 -0.000 0.000 0.266 19 Q C -1.411 174.606 176.000 0.029 0.000 1.023 19 Q CA -0.789 55.037 55.803 0.039 0.000 0.829 19 Q CB 2.707 31.458 28.738 0.022 0.000 1.306 19 Q HN 0.515 nan 8.270 nan 0.000 0.449 20 L N 1.663 122.905 121.223 0.031 0.000 2.331 20 L HA 0.876 5.216 4.340 -0.000 0.000 0.268 20 L C -1.264 175.623 176.870 0.028 0.000 1.015 20 L CA -0.641 54.214 54.840 0.025 0.000 0.807 20 L CB 2.046 44.116 42.059 0.018 0.000 1.293 20 L HN 0.910 nan 8.230 nan 0.000 0.451 21 A N 2.019 124.856 122.820 0.029 0.000 2.318 21 A HA 0.728 5.048 4.320 -0.000 0.000 0.324 21 A C -1.402 176.210 177.584 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 0.469 nan 8.150 nan 0.000 0.484 22 V N 1.562 121.519 119.914 0.072 0.000 2.448 22 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 22 V C 0.208 176.354 176.094 0.087 0.000 1.025 22 V CA -0.355 61.999 62.300 0.090 0.000 0.859 22 V CB 1.465 33.389 31.823 0.169 0.000 0.988 22 V HN 0.923 nan 8.190 nan 0.000 0.431 23 T N 3.127 117.719 114.554 0.063 0.000 2.847 23 T HA 0.361 4.711 4.350 -0.000 0.000 0.291 23 T C -0.590 174.147 174.700 0.062 0.000 0.998 23 T CA -0.554 61.584 62.100 0.062 0.000 0.967 23 T CB 0.745 69.640 68.868 0.044 0.000 0.954 23 T HN 0.723 nan 8.240 nan 0.000 0.441 24 N N 4.546 123.298 118.700 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 -0.168 52.949 53.050 0.111 0.000 0.947 24 N CB 0.804 39.393 38.487 0.171 0.000 1.111 24 N HN 0.590 nan 8.380 nan 0.000 0.497 25 N N 1.860 120.610 118.700 0.083 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 -0.195 38.321 38.487 0.049 0.000 1.017 25 N HN 0.607 nan 8.380 nan 0.000 0.426 26 D N 1.931 122.395 120.400 0.106 0.000 2.950 26 D HA -0.090 4.550 4.640 -0.000 0.000 0.265 26 D C 0.584 176.919 176.300 0.057 0.000 1.405 26 D CA 0.457 54.513 54.000 0.094 0.000 0.998 26 D CB -0.127 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 1.724 121.946 120.200 0.037 0.000 2.339 27 E HA -0.205 4.145 4.350 -0.000 0.000 0.201 27 E C 0.115 176.718 176.600 0.005 0.000 1.015 27 E CA 0.806 57.219 56.400 0.022 0.000 0.841 27 E CB -0.244 29.466 29.700 0.017 0.000 0.754 27 E HN 0.641 nan 8.360 nan 0.000 0.508 28 N N -0.554 118.141 118.700 -0.007 0.000 2.629 28 N HA 0.249 4.989 4.740 -0.000 0.000 0.277 28 N C -1.609 173.852 175.510 -0.082 0.000 1.188 28 N CA -0.546 52.482 53.050 -0.036 0.000 0.835 28 N CB 1.557 40.029 38.487 -0.025 0.000 1.420 28 N HN -0.023 nan 8.380 nan 0.000 0.542 29 S N -0.076 115.533 115.700 -0.151 0.000 2.757 29 S HA 0.028 4.498 4.470 -0.000 0.000 0.318 29 S C -0.915 173.394 174.600 -0.486 0.000 0.688 29 S CA -0.886 57.126 58.200 -0.315 0.000 0.693 29 S CB 0.111 63.089 63.200 -0.370 0.000 0.951 29 S HN 0.378 nan 8.310 nan 0.000 0.564 30 T N 3.663 117.976 114.554 -0.402 0.000 2.910 30 T HA 0.580 4.930 4.350 -0.000 0.000 0.293 30 T C -0.787 173.626 174.700 -0.477 0.000 1.015 30 T CA 0.042 61.954 62.100 -0.313 0.000 1.094 30 T CB 0.191 68.974 68.868 -0.141 0.000 0.968 30 T HN 0.590 nan 8.240 nan 0.000 0.521 31 Y N 0.407 120.688 120.300 -0.032 0.000 2.492 31 Y HA 0.442 4.992 4.550 -0.000 0.000 0.346 31 Y C -0.251 175.580 175.900 -0.115 0.000 0.997 31 Y CA -1.202 56.861 58.100 -0.061 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 5.135 126.404 121.223 0.076 0.000 2.288 32 L HA 0.299 4.639 4.340 -0.000 0.000 0.283 32 L C -0.748 176.027 176.870 -0.159 0.000 1.072 32 L CA -0.546 54.257 54.840 -0.062 0.000 0.862 32 L CB 0.111 42.164 42.059 -0.010 0.000 1.245 32 L HN 0.473 nan 8.230 nan 0.000 0.432 33 I N 3.656 123.968 120.570 -0.429 0.000 2.505 33 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 33 I C 0.298 176.239 176.117 -0.294 0.000 1.104 33 I CA 0.542 61.546 61.300 -0.493 0.000 1.387 33 I CB 0.690 38.078 38.000 -1.021 0.000 1.404 33 I HN 0.688 nan 8.210 nan 0.000 0.528 34 Q N 5.146 124.906 119.800 -0.067 0.000 2.320 34 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 34 Q C -1.091 175.019 176.000 0.183 0.000 1.023 34 Q CA -0.289 55.578 55.803 0.107 0.000 0.744 34 Q CB 1.464 30.307 28.738 0.175 0.000 1.246 34 Q HN 0.722 nan 8.270 nan 0.000 0.462 35 S N 2.704 118.517 115.700 0.189 0.000 2.718 35 S HA 0.853 5.323 4.470 -0.000 0.000 0.300 35 S C -1.390 173.397 174.600 0.312 0.000 1.117 35 S CA -0.524 57.725 58.200 0.083 0.000 1.002 35 S CB 0.864 64.092 63.200 0.046 0.000 1.092 35 S HN 0.677 nan 8.310 nan 0.000 0.542 36 W N -1.262 120.072 121.300 0.057 0.000 3.189 36 W HA 0.580 5.240 4.660 -0.000 0.000 0.314 36 W C -2.836 173.728 176.519 0.075 0.000 1.204 36 W CA -0.965 56.418 57.345 0.063 0.000 1.171 36 W CB 0.047 29.538 29.460 0.051 0.000 1.394 36 W HN 0.375 nan 8.180 nan 0.000 0.568 37 V N 2.900 123.007 119.914 0.320 0.000 2.376 37 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 37 V C -0.126 176.207 176.094 0.397 0.000 1.015 37 V CA -0.644 61.802 62.300 0.244 0.000 0.834 37 V CB 0.994 32.916 31.823 0.164 0.000 1.001 37 V HN 0.591 nan 8.190 nan 0.000 0.428 38 E N 2.930 123.370 120.200 0.400 0.000 2.280 38 E HA 0.371 4.721 4.350 -0.000 0.000 0.264 38 E C -0.279 176.517 176.600 0.326 0.000 1.064 38 E CA -0.598 56.017 56.400 0.358 0.000 0.900 38 E CB 1.170 31.066 29.700 0.327 0.000 1.123 38 E HN 0.864 nan 8.360 nan 0.000 0.418 39 N N -0.036 118.760 118.700 0.160 0.000 2.495 39 N HA 0.221 4.961 4.740 -0.000 0.000 0.294 39 N C 0.654 176.105 175.510 -0.097 0.000 1.276 39 N CA 0.056 52.994 53.050 -0.188 0.000 0.973 39 N CB 0.005 38.328 38.487 -0.274 0.000 1.143 39 N HN 0.416 nan 8.380 nan 0.000 0.589 40 A N -0.780 121.878 122.820 -0.269 0.000 1.917 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 40 A C 1.059 178.667 177.584 0.042 0.000 1.182 40 A CA 1.781 53.797 52.037 -0.035 0.000 0.633 40 A CB -0.981 17.972 19.000 -0.078 0.000 0.819 40 A HN 0.748 nan 8.150 nan 0.000 0.448 41 D N -0.746 119.646 120.400 -0.013 0.000 2.344 41 D HA 0.259 4.899 4.640 -0.000 0.000 0.242 41 D C 1.430 177.726 176.300 -0.007 0.000 1.159 41 D CA 0.915 54.911 54.000 -0.005 0.000 0.859 41 D CB -0.391 40.402 40.800 -0.011 0.000 0.925 41 D HN 0.604 nan 8.370 nan 0.000 0.510 42 G N 1.106 109.910 108.800 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 0.046 0.000 0.977 42 G CA 0.740 45.843 45.100 0.006 0.000 0.639 42 G HN 0.473 nan 8.290 nan 0.000 0.544 43 V N 0.676 120.611 119.914 0.034 0.000 2.479 43 V HA 0.573 4.693 4.120 -0.000 0.000 0.281 43 V C 0.658 176.798 176.094 0.076 0.000 1.031 43 V CA -0.566 61.755 62.300 0.035 0.000 1.038 43 V CB 0.478 32.311 31.823 0.015 0.000 0.981 43 V HN 0.317 nan 8.190 nan 0.000 0.478 44 K N 5.839 126.281 120.400 0.071 0.000 2.401 44 K HA 0.401 4.721 4.320 -0.000 0.000 0.278 44 K C -0.402 176.252 176.600 0.091 0.000 1.018 44 K CA 0.227 56.578 56.287 0.107 0.000 0.981 44 K CB 0.325 32.835 32.500 0.016 0.000 0.933 44 K HN 1.021 nan 8.250 nan 0.000 0.477 45 D N -0.330 120.155 120.400 0.141 0.000 2.579 45 D HA 0.281 4.921 4.640 -0.000 0.000 0.257 45 D C 0.720 177.090 176.300 0.117 0.000 1.176 45 D CA -1.010 53.058 54.000 0.114 0.000 0.914 45 D CB 0.646 41.524 40.800 0.130 0.000 1.431 45 D HN 0.303 nan 8.370 nan 0.000 0.454 46 G N -0.479 108.360 108.800 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 1.329 176.221 174.900 -0.013 0.000 1.131 46 G CA 0.301 45.418 45.100 0.027 0.000 0.785 46 G HN 0.299 nan 8.290 nan 0.000 0.539 47 R N -0.168 120.346 120.500 0.024 0.000 2.191 47 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 47 R C -0.061 175.969 176.300 -0.449 0.000 1.127 47 R CA 1.135 57.172 56.100 -0.105 0.000 0.943 47 R CB -0.519 29.960 30.300 0.298 0.000 0.891 47 R HN 0.378 nan 8.270 nan 0.000 0.439 48 F N -1.098 118.750 119.950 -0.170 0.000 2.529 48 F HA 0.464 4.991 4.527 -0.000 0.000 0.320 48 F C -0.421 175.324 175.800 -0.092 0.000 1.118 48 F CA -0.884 56.968 58.000 -0.247 0.000 0.915 48 F CB 1.566 40.338 39.000 -0.381 0.000 1.161 48 F HN -0.200 nan 8.300 nan 0.000 0.445 49 I N 4.419 125.021 120.570 0.052 0.000 2.382 49 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 49 I C -0.669 175.503 176.117 0.092 0.000 1.002 49 I CA -0.894 60.452 61.300 0.077 0.000 1.135 49 I CB 1.494 39.515 38.000 0.034 0.000 1.288 49 I HN 0.207 nan 8.210 nan 0.000 0.448 50 V N 4.758 124.741 119.914 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 0.109 0.000 1.044 50 V CB 1.765 33.650 31.823 0.104 0.000 1.050 50 V HN 0.895 nan 8.190 nan 0.000 0.475 51 T N 1.430 116.039 114.554 0.093 0.000 2.993 51 T HA 0.513 4.863 4.350 -0.000 0.000 0.312 51 T C -3.148 171.568 174.700 0.026 0.000 1.115 51 T CA -1.732 60.413 62.100 0.074 0.000 1.027 51 T CB 2.262 71.158 68.868 0.047 0.000 1.116 51 T HN 0.500 nan 8.240 nan 0.000 0.464 52 P HA 0.275 nan 4.420 nan 0.000 0.275 52 P C -1.910 175.546 177.300 0.260 0.000 1.227 52 P CA -1.543 61.609 63.100 0.086 0.000 0.781 52 P CB 0.818 32.510 31.700 -0.012 0.000 0.906 53 P HA 0.026 nan 4.420 nan 0.000 0.230 53 P C 0.059 177.489 177.300 0.217 0.000 1.158 53 P CA 0.863 64.085 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 -0.052 121.334 121.223 0.272 0.000 2.705 54 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 54 L C -1.439 175.622 176.870 0.318 0.000 0.921 54 L CA -1.128 53.830 54.840 0.196 0.000 0.948 54 L CB 1.088 43.217 42.059 0.116 0.000 1.427 54 L HN 0.002 nan 8.230 nan 0.000 0.432 55 F N 2.649 122.634 119.950 0.058 0.000 2.858 55 F HA 0.958 5.485 4.527 -0.000 0.000 0.319 55 F C -1.319 174.517 175.800 0.060 0.000 1.166 55 F CA -0.539 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 1.907 124.839 122.820 0.187 0.000 2.355 56 A HA 0.814 5.133 4.320 -0.000 0.000 0.317 56 A C -1.158 176.534 177.584 0.179 0.000 1.094 56 A CA -0.850 51.229 52.037 0.069 0.000 0.764 56 A CB 1.413 20.448 19.000 0.058 0.000 1.230 56 A HN 0.790 nan 8.150 nan 0.000 0.448 57 M N 2.981 122.651 119.600 0.117 0.000 2.060 57 M HA 0.258 4.738 4.480 -0.000 0.000 0.342 57 M C -0.171 176.182 176.300 0.088 0.000 1.031 57 M CA -0.171 55.223 55.300 0.157 0.000 0.981 57 M CB 0.987 33.699 32.600 0.186 0.000 1.376 57 M HN 0.721 nan 8.290 nan 0.000 0.397 58 K N 2.000 122.436 120.400 0.060 0.000 2.298 58 K HA 0.459 4.779 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 0.597 56.891 56.287 0.011 0.000 0.958 58 K CB 0.854 33.360 32.500 0.010 0.000 0.978 58 K HN 0.812 nan 8.250 nan 0.000 0.472 59 G N 3.230 112.024 108.800 -0.010 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 -0.856 174.067 174.900 0.038 0.000 1.303 59 G CA -0.267 44.837 45.100 0.006 0.000 0.931 59 G HN 0.704 nan 8.290 nan 0.000 0.555 60 K N 1.051 121.473 120.400 0.036 0.000 2.237 60 K HA 0.221 4.541 4.320 -0.000 0.000 0.283 60 K C 0.724 177.353 176.600 0.048 0.000 1.080 60 K CA 0.417 56.731 56.287 0.046 0.000 0.965 60 K CB 0.690 33.211 32.500 0.035 0.000 1.098 60 K HN 0.437 nan 8.250 nan 0.000 0.434 61 K N 1.303 121.742 120.400 0.064 0.000 1.966 61 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 61 K C -0.780 175.862 176.600 0.069 0.000 1.033 61 K CA -0.606 55.721 56.287 0.066 0.000 1.000 61 K CB 1.420 33.971 32.500 0.085 0.000 1.778 61 K HN 0.316 nan 8.250 nan 0.000 0.750 62 E N 1.319 121.564 120.200 0.075 0.000 3.349 62 E HA 0.128 4.478 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 -0.139 56.302 56.400 0.069 0.000 0.717 62 E CB 0.325 30.052 29.700 0.046 0.000 1.362 62 E HN 0.614 nan 8.360 nan 0.000 0.458 63 N N 0.290 119.039 118.700 0.083 0.000 2.525 63 N HA 0.592 5.332 4.740 -0.000 0.000 0.288 63 N C -0.976 174.539 175.510 0.008 0.000 1.242 63 N CA -0.339 52.724 53.050 0.022 0.000 0.905 63 N CB 1.290 39.771 38.487 -0.010 0.000 1.258 63 N HN 0.093 nan 8.380 nan 0.000 0.551 64 T N 0.586 115.105 114.554 -0.058 0.000 2.824 64 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 64 T C -0.354 174.310 174.700 -0.061 0.000 0.993 64 T CA -0.563 61.516 62.100 -0.034 0.000 0.967 64 T CB 0.517 69.367 68.868 -0.030 0.000 0.960 64 T HN 0.128 nan 8.240 nan 0.000 0.441 65 L N 3.286 124.511 121.223 0.003 0.000 2.343 65 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 65 L C 0.474 177.361 176.870 0.028 0.000 1.056 65 L CA -0.862 53.993 54.840 0.025 0.000 0.804 65 L CB 1.037 43.146 42.059 0.084 0.000 1.203 65 L HN 0.404 nan 8.230 nan 0.000 0.440 66 R N 3.078 123.601 120.500 0.038 0.000 2.388 66 R HA 0.444 4.784 4.340 -0.000 0.000 0.314 66 R C -1.276 175.083 176.300 0.098 0.000 0.959 66 R CA -0.842 55.294 56.100 0.059 0.000 0.851 66 R CB 1.509 31.831 30.300 0.037 0.000 1.168 66 R HN 0.363 nan 8.270 nan 0.000 0.472 67 I N 4.778 125.436 120.570 0.147 0.000 2.363 67 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 67 I C 0.047 176.324 176.117 0.267 0.000 1.075 67 I CA 0.203 61.623 61.300 0.200 0.000 1.333 67 I CB 0.381 38.534 38.000 0.255 0.000 1.415 67 I HN 0.337 nan 8.210 nan 0.000 0.502 68 L N 5.225 126.534 121.223 0.142 0.000 2.307 68 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 68 L C 0.138 176.957 176.870 -0.084 0.000 1.051 68 L CA -0.820 54.077 54.840 0.095 0.000 0.804 68 L CB 1.012 43.099 42.059 0.045 0.000 1.197 68 L HN 0.426 nan 8.230 nan 0.000 0.431 69 D N 1.942 122.289 120.400 -0.089 0.000 2.374 69 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 69 D C 0.526 176.624 176.300 -0.338 0.000 1.229 69 D CA 0.010 53.753 54.000 -0.428 0.000 0.895 69 D CB 1.781 42.524 40.800 -0.095 0.000 1.046 69 D HN 0.638 nan 8.370 nan 0.000 0.498 70 A N 3.099 125.650 122.820 -0.448 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 0.270 52.141 52.037 -0.276 0.000 0.698 70 A CB -0.220 18.657 19.000 -0.204 0.000 0.842 70 A HN 0.495 nan 8.150 nan 0.000 0.458 71 T N 1.498 115.771 114.554 -0.468 0.000 2.751 71 T HA 0.019 4.369 4.350 -0.000 0.000 0.279 71 T C 0.088 174.626 174.700 -0.271 0.000 0.941 71 T CA -0.113 61.763 62.100 -0.373 0.000 1.192 71 T CB -1.118 67.433 68.868 -0.529 0.000 0.883 71 T HN 0.445 nan 8.240 nan 0.000 0.534 72 N N 5.254 123.862 118.700 -0.153 0.000 3.117 72 N HA -0.005 4.735 4.740 -0.000 0.000 0.323 72 N C 0.006 175.485 175.510 -0.052 0.000 1.245 72 N CA -0.417 52.582 53.050 -0.085 0.000 1.191 72 N CB -0.339 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 0.185 118.850 118.700 -0.059 0.000 2.747 73 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 73 N C -0.133 175.386 175.510 0.015 0.000 1.107 73 N CA 0.679 53.747 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 2.365 74 Q HA 0.247 4.586 4.340 -0.000 0.000 0.203 74 Q C 0.182 176.190 176.000 0.012 0.000 0.929 74 Q CA 0.363 56.157 55.803 -0.016 0.000 0.948 74 Q CB 0.493 29.211 28.738 -0.033 0.000 1.043 74 Q HN 0.514 nan 8.270 nan 0.000 0.505 75 L N 0.727 121.959 121.223 0.016 0.000 2.352 75 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 75 L C -2.191 174.802 176.870 0.206 0.000 1.034 75 L CA -2.618 52.283 54.840 0.101 0.000 0.806 75 L CB 0.699 42.762 42.059 0.006 0.000 1.244 75 L HN -0.193 nan 8.230 nan 0.000 0.447 76 P HA -0.037 nan 4.420 nan 0.000 0.264 76 P C -0.627 176.783 177.300 0.185 0.000 1.183 76 P CA 0.090 63.284 63.100 0.158 0.000 0.763 76 P CB 0.348 32.125 31.700 0.130 0.000 0.807 77 Q N 2.027 121.891 119.800 0.107 0.000 2.186 77 Q HA 0.066 4.406 4.340 -0.000 0.000 0.241 77 Q C 0.073 176.072 176.000 -0.002 0.000 0.849 77 Q CA 0.267 56.108 55.803 0.062 0.000 1.053 77 Q CB 0.274 29.048 28.738 0.061 0.000 1.146 77 Q HN 0.567 nan 8.270 nan 0.000 0.475 78 D N -0.685 119.709 120.400 -0.010 0.000 2.500 78 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 78 D C 0.613 176.853 176.300 -0.099 0.000 1.159 78 D CA -0.077 53.892 54.000 -0.050 0.000 0.828 78 D CB 0.688 41.469 40.800 -0.032 0.000 1.039 78 D HN 0.199 nan 8.370 nan 0.000 0.512 79 R N -0.876 119.567 120.500 -0.096 0.000 2.826 79 R HA 0.421 4.760 4.340 -0.000 0.000 0.269 79 R C -1.445 174.805 176.300 -0.083 0.000 1.031 79 R CA -0.869 55.134 56.100 -0.161 0.000 0.900 79 R CB 0.694 30.913 30.300 -0.135 0.000 1.318 79 R HN -0.142 nan 8.270 nan 0.000 0.447 80 E N 0.936 121.094 120.200 -0.071 0.000 2.266 80 E HA 0.325 4.675 4.350 -0.000 0.000 0.277 80 E C -0.840 176.006 176.600 0.411 0.000 1.018 80 E CA -0.831 55.661 56.400 0.152 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 2.355 118.378 115.700 0.538 0.000 2.422 81 S HA 0.182 4.652 4.470 -0.000 0.000 0.308 81 S C -0.473 174.452 174.600 0.541 0.000 1.097 81 S CA -0.688 57.848 58.200 0.560 0.000 1.099 81 S CB 0.363 63.959 63.200 0.660 0.000 0.976 81 S HN 0.321 nan 8.310 nan 0.000 0.471 82 L N 5.014 126.379 121.223 0.237 0.000 2.367 82 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 82 L C -1.161 175.521 176.870 -0.313 0.000 1.129 82 L CA 0.616 55.327 54.840 -0.216 0.000 0.839 82 L CB -0.461 41.109 42.059 -0.814 0.000 1.133 82 L HN 0.486 nan 8.230 nan 0.000 0.453 83 F N 3.085 122.738 119.950 -0.494 0.000 2.764 83 F HA 0.648 5.175 4.527 -0.000 0.000 0.347 83 F C -1.082 174.331 175.800 -0.645 0.000 1.151 83 F CA -0.456 57.331 58.000 -0.355 0.000 1.021 83 F CB 1.236 40.008 39.000 -0.380 0.000 1.438 83 F HN 0.337 nan 8.300 nan 0.000 0.516 84 W N 1.506 122.791 121.300 -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 4.072 123.667 119.600 -0.008 0.000 2.113 85 M HA 0.443 4.923 4.480 -0.000 0.000 0.352 85 M C -1.362 174.819 176.300 -0.199 0.000 1.170 85 M CA -0.170 55.053 55.300 -0.127 0.000 1.053 85 M CB 0.238 32.750 32.600 -0.146 0.000 1.601 85 M HN 0.378 nan 8.290 nan 0.000 0.459 86 N N 3.302 121.724 118.700 -0.464 0.000 2.314 86 N HA 0.673 5.413 4.740 -0.000 0.000 0.294 86 N C -1.756 173.327 175.510 -0.710 0.000 1.029 86 N CA -0.608 52.029 53.050 -0.689 0.000 0.845 86 N CB 2.314 40.083 38.487 -1.197 0.000 1.321 86 N HN 0.448 nan 8.380 nan 0.000 0.481 87 V N 1.734 121.385 119.914 -0.438 0.000 2.376 87 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 87 V C -0.194 175.767 176.094 -0.223 0.000 1.015 87 V CA -0.822 61.312 62.300 -0.278 0.000 0.834 87 V CB 1.234 32.968 31.823 -0.148 0.000 1.001 87 V HN 0.558 nan 8.190 nan 0.000 0.428 88 K N 3.841 124.150 120.400 -0.152 0.000 2.227 88 K HA 0.730 5.050 4.320 -0.000 0.000 0.280 88 K C -0.091 176.464 176.600 -0.075 0.000 1.041 88 K CA -0.409 55.853 56.287 -0.042 0.000 0.905 88 K CB 1.339 33.939 32.500 0.166 0.000 1.068 88 K HN 0.770 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 -0.343 177.169 177.584 -0.121 0.000 1.397 89 A CA -0.737 51.168 52.037 -0.219 0.000 0.984 89 A CB -0.180 18.554 19.000 -0.443 0.000 1.149 89 A HN 0.776 nan 8.150 nan 0.000 0.540 90 I N 5.796 126.372 120.570 0.010 0.000 2.304 90 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 90 I C -1.627 174.650 176.117 0.266 0.000 1.018 90 I CA -1.909 59.448 61.300 0.096 0.000 1.260 90 I CB 1.661 39.697 38.000 0.061 0.000 1.390 90 I HN 0.529 nan 8.210 nan 0.000 0.475 91 P HA 0.207 nan 4.420 nan 0.000 0.339 91 P C -0.611 176.736 177.300 0.078 0.000 1.376 91 P CA -0.248 63.017 63.100 0.275 0.000 0.797 91 P CB 0.526 32.380 31.700 0.257 0.000 1.872 92 S N -1.173 114.536 115.700 0.015 0.000 2.568 92 S HA 0.452 4.922 4.470 -0.000 0.000 0.293 92 S C 0.017 174.619 174.600 0.003 0.000 1.089 92 S CA -0.735 57.461 58.200 -0.007 0.000 0.945 92 S CB 1.011 64.184 63.200 -0.045 0.000 1.077 92 S HN 0.320 nan 8.310 nan 0.000 0.485 93 M N 2.784 122.386 119.600 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 -0.187 55.115 55.300 0.004 0.000 1.117 93 M CB -0.218 32.385 32.600 0.004 0.000 1.670 93 M HN 0.567 nan 8.290 nan 0.000 0.466 94 D N 5.210 125.610 120.400 -0.000 0.000 2.338 94 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 94 D C 0.501 176.799 176.300 -0.003 0.000 1.237 94 D CA 0.069 54.067 54.000 -0.003 0.000 0.883 94 D CB 0.692 41.492 40.800 -0.001 0.000 1.087 94 D HN 0.357 nan 8.370 nan 0.000 0.485 95 K N 0.170 120.567 120.400 -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 56.474 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 0.283 nan 8.250 nan 0.000 0.503 96 S N -0.688 115.010 115.700 -0.003 0.000 2.511 96 S HA 0.125 4.595 4.470 -0.000 0.000 0.214 96 S C 1.101 175.700 174.600 -0.001 0.000 0.997 96 S CA -0.150 58.048 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 1.310 121.710 120.400 -0.000 0.000 2.447 97 K HA 0.359 4.679 4.320 -0.000 0.000 0.205 97 K C 1.375 177.975 176.600 0.001 0.000 1.059 97 K CA -0.299 55.988 56.287 0.001 0.000 1.065 97 K CB -0.083 32.419 32.500 0.002 0.000 0.885 97 K HN 0.252 nan 8.250 nan 0.000 0.545 98 L N 2.410 123.634 121.223 0.000 0.000 2.081 98 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 98 L C 1.122 177.992 176.870 0.000 0.000 1.080 98 L CA 2.409 57.249 54.840 0.000 0.000 0.754 98 L CB -0.967 41.092 42.059 -0.000 0.000 0.893 98 L HN 0.224 nan 8.230 nan 0.000 0.433 99 T N -2.509 112.046 114.554 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 0.398 120.599 120.200 0.001 0.000 2.460 100 E HA 0.416 4.766 4.350 -0.000 0.000 0.277 100 E C -1.313 175.288 176.600 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 1.375 120.076 118.700 0.002 0.000 2.645 101 N HA 0.195 4.935 4.740 -0.000 0.000 0.233 101 N C -1.115 174.396 175.510 0.003 0.000 1.058 101 N CA -0.191 52.861 53.050 0.002 0.000 0.942 101 N CB 0.864 39.352 38.487 0.002 0.000 1.210 101 N HN 0.434 nan 8.380 nan 0.000 0.512 102 T N -1.539 113.017 114.554 0.004 0.000 2.949 102 T HA 0.699 5.049 4.350 -0.000 0.000 0.287 102 T C -0.567 174.137 174.700 0.007 0.000 1.034 102 T CA -0.903 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 0.970 122.198 121.223 0.009 0.000 2.406 103 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 103 L C -0.750 176.128 176.870 0.014 0.000 0.982 103 L CA -0.305 54.540 54.840 0.009 0.000 0.843 103 L CB 1.731 43.795 42.059 0.008 0.000 1.225 103 L HN 0.807 nan 8.230 nan 0.000 0.412 104 Q N 4.821 124.630 119.800 0.016 0.000 2.282 104 Q HA 0.655 4.995 4.340 -0.000 0.000 0.260 104 Q C -1.384 174.629 176.000 0.022 0.000 0.964 104 Q CA -0.729 55.089 55.803 0.024 0.000 0.880 104 Q CB 2.423 31.178 28.738 0.029 0.000 1.286 104 Q HN 0.639 nan 8.270 nan 0.000 0.445 105 L N 1.007 122.245 121.223 0.025 0.000 2.334 105 L HA 0.733 5.073 4.340 -0.000 0.000 0.276 105 L C -0.321 176.556 176.870 0.012 0.000 1.014 105 L CA -0.943 53.906 54.840 0.014 0.000 0.815 105 L CB 1.678 43.741 42.059 0.006 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 -0.090 177.473 177.584 -0.036 0.000 1.265 106 A CA -0.555 51.474 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 2.501 123.026 120.570 -0.076 0.000 2.752 107 I HA 0.019 4.189 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 0.852 62.103 61.300 -0.083 0.000 1.432 107 I CB -0.473 37.462 38.000 -0.109 0.000 1.359 107 I HN 0.424 nan 8.210 nan 0.000 0.571 108 I N 4.957 125.485 120.570 -0.069 0.000 2.646 108 I HA 0.322 4.492 4.170 -0.000 0.000 0.299 108 I C 0.045 176.105 176.117 -0.095 0.000 1.036 108 I CA -0.515 60.734 61.300 -0.086 0.000 1.074 108 I CB 2.162 40.130 38.000 -0.052 0.000 1.258 108 I HN 0.416 nan 8.210 nan 0.000 0.430 109 S N 4.095 119.722 115.700 -0.122 0.000 2.478 109 S HA 0.529 4.999 4.470 -0.000 0.000 0.312 109 S C -0.579 173.955 174.600 -0.109 0.000 1.094 109 S CA -0.653 57.489 58.200 -0.095 0.000 1.081 109 S CB 1.516 64.668 63.200 -0.080 0.000 1.007 109 S HN 0.568 nan 8.310 nan 0.000 0.475 110 R N 3.726 124.194 120.500 -0.052 0.000 2.439 110 R HA 0.705 5.045 4.340 -0.000 0.000 0.310 110 R C -0.974 175.409 176.300 0.137 0.000 0.955 110 R CA -0.599 55.507 56.100 0.011 0.000 0.853 110 R CB 0.450 30.737 30.300 -0.022 0.000 1.171 110 R HN 0.783 nan 8.270 nan 0.000 0.449 111 I N -0.135 120.511 120.570 0.127 0.000 2.730 111 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 111 I C -0.898 175.116 176.117 -0.173 0.000 1.089 111 I CA -1.400 59.928 61.300 0.047 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 3.719 123.819 120.400 -0.501 0.000 2.436 112 K HA 0.344 4.664 4.320 -0.000 0.000 0.275 112 K C -0.890 175.202 176.600 -0.847 0.000 0.999 112 K CA -0.294 55.344 56.287 -1.081 0.000 0.980 112 K CB 0.826 32.619 32.500 -1.178 0.000 0.919 112 K HN 0.482 nan 8.250 nan 0.000 0.484 113 L N 4.110 124.772 121.223 -0.934 0.000 2.415 113 L HA 0.301 4.641 4.340 -0.000 0.000 0.268 113 L C -1.779 174.738 176.870 -0.589 0.000 0.984 113 L CA -0.409 54.055 54.840 -0.626 0.000 0.853 113 L CB 0.593 42.343 42.059 -0.515 0.000 1.215 113 L HN 0.473 nan 8.230 nan 0.000 0.419 114 Y N 4.308 124.517 120.300 -0.153 0.000 2.341 114 Y HA 0.268 4.818 4.550 -0.000 0.000 0.340 114 Y C -0.582 175.381 175.900 0.104 0.000 0.997 114 Y CA -0.456 57.632 58.100 -0.020 0.000 1.149 114 Y CB 1.145 39.611 38.460 0.010 0.000 1.171 114 Y HN 0.566 nan 8.280 nan 0.000 0.494 115 Y N 5.502 125.945 120.300 0.237 0.000 2.632 115 Y HA 0.219 4.769 4.550 -0.000 0.000 0.336 115 Y C 0.232 176.263 175.900 0.218 0.000 1.237 115 Y CA -1.018 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 7.262 127.726 120.500 -0.059 0.000 2.248 116 R HA 0.306 4.646 4.340 -0.000 0.000 0.337 116 R C -2.706 173.406 176.300 -0.313 0.000 1.106 116 R CA -1.889 54.120 56.100 -0.152 0.000 0.959 116 R CB 0.376 30.664 30.300 -0.020 0.000 1.075 116 R HN 0.377 nan 8.270 nan 0.000 0.480 117 P HA -0.080 nan 4.420 nan 0.000 0.256 117 P C -0.812 176.380 177.300 -0.180 0.000 1.189 117 P CA 0.388 63.302 63.100 -0.311 0.000 0.808 117 P CB 0.768 32.352 31.700 -0.194 0.000 0.793 118 A N 4.212 126.942 122.820 -0.149 0.000 2.993 118 A HA 0.113 4.433 4.320 -0.000 0.000 0.281 118 A C 1.034 178.585 177.584 -0.056 0.000 1.847 118 A CA 0.736 52.724 52.037 -0.081 0.000 1.470 118 A CB -1.008 17.952 19.000 -0.067 0.000 1.028 118 A HN 0.432 nan 8.150 nan 0.000 0.604 119 K N 0.510 120.878 120.400 -0.053 0.000 2.668 119 K HA 0.161 4.481 4.320 -0.000 0.000 0.142 119 K C -0.818 175.760 176.600 -0.037 0.000 1.271 119 K CA 0.005 56.271 56.287 -0.036 0.000 1.123 119 K CB -0.647 31.834 32.500 -0.033 0.000 1.100 119 K HN 0.508 nan 8.250 nan 0.000 0.438 120 L N 0.949 122.147 121.223 -0.042 0.000 2.350 120 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 120 L C 1.453 178.330 176.870 0.011 0.000 1.099 120 L CA -0.159 54.656 54.840 -0.041 0.000 0.808 120 L CB 1.327 43.328 42.059 -0.097 0.000 1.149 120 L HN 0.177 nan 8.230 nan 0.000 0.442 121 A N 3.800 126.627 122.820 0.012 0.000 1.861 121 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 121 A C 0.782 178.401 177.584 0.058 0.000 1.322 121 A CA 0.296 52.349 52.037 0.026 0.000 0.601 121 A CB -0.564 18.445 19.000 0.015 0.000 0.966 121 A HN 0.591 nan 8.150 nan 0.000 0.471 122 L N 3.159 124.426 121.223 0.073 0.000 2.810 122 L HA 0.097 4.437 4.340 -0.000 0.000 0.279 122 L C -2.057 174.898 176.870 0.141 0.000 1.144 122 L CA -1.337 53.560 54.840 0.095 0.000 0.998 122 L CB -0.617 41.508 42.059 0.109 0.000 1.342 122 L HN 0.253 nan 8.230 nan 0.000 0.473 123 P HA 0.067 nan 4.420 nan 0.000 0.267 123 P C -2.191 175.019 177.300 -0.150 0.000 1.200 123 P CA -1.136 61.973 63.100 0.015 0.000 0.772 123 P CB 0.092 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 0.969 177.995 177.300 -0.457 0.000 1.154 124 P CA 2.076 64.687 63.100 -0.815 0.000 0.865 124 P CB -0.302 31.072 31.700 -0.545 0.000 0.789 125 D N -0.121 120.145 120.400 -0.224 0.000 2.178 125 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 125 D C 1.891 178.131 176.300 -0.100 0.000 0.980 125 D CA 0.898 54.825 54.000 -0.123 0.000 0.842 125 D CB -1.338 39.429 40.800 -0.054 0.000 0.948 125 D HN 0.263 nan 8.370 nan 0.000 0.472 126 Q N -0.524 119.216 119.800 -0.101 0.000 2.244 126 Q HA 0.382 4.722 4.340 -0.000 0.000 0.239 126 Q C 0.856 176.821 176.000 -0.058 0.000 0.890 126 Q CA -0.076 55.694 55.803 -0.055 0.000 0.964 126 Q CB 0.080 28.800 28.738 -0.029 0.000 1.076 126 Q HN 0.423 nan 8.270 nan 0.000 0.447 127 A N -0.519 122.236 122.820 -0.107 0.000 1.963 127 A HA 0.239 4.559 4.320 -0.000 0.000 0.207 127 A C 2.047 179.616 177.584 -0.025 0.000 1.243 127 A CA 0.764 52.749 52.037 -0.087 0.000 0.728 127 A CB -0.358 18.513 19.000 -0.214 0.000 0.895 127 A HN 0.481 nan 8.150 nan 0.000 0.467 128 A N 0.657 123.477 122.820 -0.001 0.000 2.024 128 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 128 A C 1.733 179.428 177.584 0.184 0.000 1.164 128 A CA 1.957 54.056 52.037 0.103 0.000 0.643 128 A CB -0.451 18.631 19.000 0.137 0.000 0.806 128 A HN 0.601 nan 8.150 nan 0.000 0.451 129 E N 0.357 120.623 120.200 0.111 0.000 2.107 129 E HA -0.090 4.260 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 0.960 57.438 56.400 0.130 0.000 0.809 129 E CB -0.122 29.618 29.700 0.068 0.000 0.756 129 E HN 0.324 nan 8.360 nan 0.000 0.459 130 K N 0.739 121.169 120.400 0.050 0.000 2.585 130 K HA -0.045 4.275 4.320 -0.000 0.000 0.194 130 K C 0.207 176.790 176.600 -0.028 0.000 1.037 130 K CA 0.160 56.456 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 2.139 123.339 121.223 -0.037 0.000 2.342 131 L HA 0.095 4.435 4.340 -0.000 0.000 0.285 131 L C 0.123 176.856 176.870 -0.229 0.000 1.095 131 L CA 0.130 54.831 54.840 -0.232 0.000 0.843 131 L CB 0.128 41.940 42.059 -0.411 0.000 1.201 131 L HN -0.000 nan 8.230 nan 0.000 0.445 132 R N 3.439 123.780 120.500 -0.266 0.000 2.719 132 R HA 0.735 5.075 4.340 -0.000 0.000 0.233 132 R C -0.838 175.237 176.300 -0.376 0.000 1.257 132 R CA -0.586 55.467 56.100 -0.078 0.000 1.109 132 R CB 0.771 31.067 30.300 -0.006 0.000 1.447 132 R HN 0.416 nan 8.270 nan 0.000 0.537 133 F N -1.243 118.691 119.950 -0.027 0.000 3.205 133 F HA 0.539 5.066 4.527 -0.000 0.000 0.336 133 F C -0.331 175.460 175.800 -0.016 0.000 1.255 133 F CA -0.897 57.085 58.000 -0.030 0.000 0.998 133 F CB 1.036 40.024 39.000 -0.020 0.000 1.531 133 F HN 0.190 nan 8.300 nan 0.000 0.521 134 R N 1.186 121.833 120.500 0.245 0.000 2.937 134 R HA 0.228 4.568 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 -0.559 55.614 56.100 0.122 0.000 0.947 134 R CB 0.470 30.811 30.300 0.068 0.000 1.503 134 R HN 0.711 nan 8.270 nan 0.000 0.491 135 R N 1.421 121.976 120.500 0.091 0.000 2.216 135 R HA 0.453 4.793 4.340 -0.000 0.000 0.332 135 R C -0.697 175.623 176.300 0.033 0.000 1.056 135 R CA -0.134 55.998 56.100 0.053 0.000 0.901 135 R CB 1.535 31.841 30.300 0.011 0.000 1.039 135 R HN 0.183 nan 8.270 nan 0.000 0.456 136 S N 2.116 117.835 115.700 0.032 0.000 3.161 136 S HA 0.560 5.030 4.470 -0.000 0.000 0.214 136 S C 0.851 175.461 174.600 0.016 0.000 1.105 136 S CA -0.242 57.972 58.200 0.022 0.000 1.369 136 S CB 0.521 63.735 63.200 0.023 0.000 0.959 136 S HN 0.761 nan 8.310 nan 0.000 0.572 137 A N 0.359 123.188 122.820 0.015 0.000 2.508 137 A HA 0.352 4.672 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 0.403 52.447 52.037 0.011 0.000 0.960 137 A CB -0.276 18.729 19.000 0.009 0.000 1.099 137 A HN 0.752 nan 8.150 nan 0.000 0.542 138 N N -3.188 115.522 118.700 0.016 0.000 1.856 138 N HA 0.037 4.777 4.740 -0.000 0.000 0.223 138 N C -0.449 175.074 175.510 0.022 0.000 1.438 138 N CA 0.615 53.676 53.050 0.018 0.000 0.693 138 N CB -0.104 38.391 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 0.304 4.774 4.470 -0.000 0.000 0.203 139 S C -0.594 174.030 174.600 0.039 0.000 1.326 139 S CA -0.689 57.528 58.200 0.028 0.000 1.248 139 S CB 0.132 63.346 63.200 0.022 0.000 1.199 139 S HN 0.391 nan 8.310 nan 0.000 0.422 140 L N 2.571 123.824 121.223 0.051 0.000 2.455 140 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 140 L C -0.433 176.487 176.870 0.083 0.000 1.174 140 L CA 0.675 55.563 54.840 0.080 0.000 0.869 140 L CB 0.634 42.750 42.059 0.094 0.000 1.130 140 L HN 0.226 nan 8.230 nan 0.000 0.474 141 T N 6.305 120.914 114.554 0.092 0.000 2.821 141 T HA 0.352 4.702 4.350 -0.000 0.000 0.307 141 T C -0.122 174.574 174.700 -0.007 0.000 1.034 141 T CA -0.589 61.535 62.100 0.041 0.000 0.953 141 T CB 0.703 69.582 68.868 0.019 0.000 0.968 141 T HN 0.280 nan 8.240 nan 0.000 0.462 142 L N 4.343 125.525 121.223 -0.067 0.000 2.418 142 L HA 0.431 4.771 4.340 -0.000 0.000 0.274 142 L C 0.090 176.802 176.870 -0.263 0.000 1.135 142 L CA -0.206 54.472 54.840 -0.269 0.000 0.870 142 L CB 0.073 42.010 42.059 -0.203 0.000 1.154 142 L HN 0.596 nan 8.230 nan 0.000 0.462 143 I N 4.436 124.784 120.570 -0.370 0.000 2.447 143 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 143 I C -0.528 175.433 176.117 -0.260 0.000 1.023 143 I CA -0.376 60.777 61.300 -0.245 0.000 1.083 143 I CB 1.670 39.570 38.000 -0.166 0.000 1.245 143 I HN 0.601 nan 8.210 nan 0.000 0.434 144 N N 8.880 127.465 118.700 -0.192 0.000 2.442 144 N HA 0.583 5.323 4.740 -0.000 0.000 0.274 144 N C -2.439 172.999 175.510 -0.120 0.000 1.002 144 N CA -1.989 50.963 53.050 -0.163 0.000 0.910 144 N CB 2.351 40.742 38.487 -0.159 0.000 1.244 144 N HN 0.380 nan 8.380 nan 0.000 0.492 145 P HA 0.073 nan 4.420 nan 0.000 0.261 145 P C -0.081 177.189 177.300 -0.050 0.000 1.268 145 P CA 0.188 63.248 63.100 -0.067 0.000 0.833 145 P CB 0.059 31.729 31.700 -0.050 0.000 1.231 146 T N -2.094 112.439 114.554 -0.035 0.000 2.874 146 T HA 0.317 4.667 4.350 -0.000 0.000 0.281 146 T C -1.860 172.815 174.700 -0.041 0.000 0.994 146 T CA -1.953 60.160 62.100 0.021 0.000 1.015 146 T CB 1.006 69.948 68.868 0.124 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 -0.985 176.037 177.300 -0.463 0.000 1.357 147 P CA -0.067 62.851 63.100 -0.304 0.000 0.839 147 P CB -0.386 31.087 31.700 -0.378 0.000 1.356 148 Y N -1.169 119.022 120.300 -0.181 0.000 2.468 148 Y HA 0.385 4.935 4.550 -0.000 0.000 0.342 148 Y C 0.465 176.204 175.900 -0.268 0.000 1.021 148 Y CA -1.338 56.630 58.100 -0.220 0.000 1.079 148 Y CB 0.741 39.086 38.460 -0.192 0.000 1.226 148 Y HN -0.221 nan 8.280 nan 0.000 0.460 149 Y N 2.967 123.122 120.300 -0.242 0.000 2.584 149 Y HA 0.220 4.770 4.550 -0.000 0.000 0.351 149 Y C -0.103 175.704 175.900 -0.155 0.000 1.030 149 Y CA -0.120 57.861 58.100 -0.199 0.000 1.332 149 Y CB 0.033 38.365 38.460 -0.214 0.000 1.148 149 Y HN 0.321 nan 8.280 nan 0.000 0.528 150 L N 4.489 125.728 121.223 0.027 0.000 2.325 150 L HA 0.173 4.513 4.340 -0.000 0.000 0.284 150 L C 0.395 177.301 176.870 0.059 0.000 1.089 150 L CA -0.166 54.681 54.840 0.011 0.000 0.836 150 L CB 0.243 42.276 42.059 -0.043 0.000 1.184 150 L HN 0.553 nan 8.230 nan 0.000 0.444 151 T N 3.062 117.665 114.554 0.082 0.000 3.455 151 T HA 0.158 4.508 4.350 -0.000 0.000 0.286 151 T C 0.424 175.180 174.700 0.093 0.000 1.157 151 T CA -0.347 61.817 62.100 0.108 0.000 1.090 151 T CB -0.161 68.780 68.868 0.122 0.000 1.112 151 T HN 0.205 nan 8.240 nan 0.000 0.779 152 V N 3.577 123.536 119.914 0.075 0.000 2.529 152 V HA 0.329 4.449 4.120 -0.000 0.000 0.292 152 V C 0.872 177.033 176.094 0.111 0.000 1.028 152 V CA 0.125 62.477 62.300 0.087 0.000 1.074 152 V CB 0.922 32.756 31.823 0.019 0.000 0.958 152 V HN 0.779 nan 8.190 nan 0.000 0.481 153 T N 2.848 117.485 114.554 0.139 0.000 2.865 153 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 153 T C -0.047 174.731 174.700 0.130 0.000 1.119 153 T CA -0.390 61.781 62.100 0.118 0.000 1.007 153 T CB 1.282 70.208 68.868 0.097 0.000 1.225 153 T HN 0.867 nan 8.240 nan 0.000 0.515 154 E N 0.270 120.529 120.200 0.098 0.000 2.328 154 E HA -0.198 4.152 4.350 -0.000 0.000 0.233 154 E C -0.567 176.098 176.600 0.109 0.000 1.219 154 E CA 0.003 56.455 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 0.379 nan 8.360 nan 0.000 0.381 155 L N 1.636 122.934 121.223 0.125 0.000 2.416 155 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 155 L C -0.040 176.885 176.870 0.092 0.000 1.161 155 L CA 0.371 55.300 54.840 0.148 0.000 0.845 155 L CB 0.581 42.730 42.059 0.150 0.000 1.119 155 L HN 0.056 nan 8.230 nan 0.000 0.464 156 N N 3.827 122.572 118.700 0.075 0.000 2.336 156 N HA 0.357 5.097 4.740 -0.000 0.000 0.290 156 N C -0.559 174.952 175.510 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 0.024 0.000 1.581 156 N HN 0.661 nan 8.380 nan 0.000 0.480 157 A N 0.692 123.510 122.820 -0.004 0.000 2.233 157 A HA 0.446 4.766 4.320 -0.000 0.000 0.230 157 A C 1.438 179.003 177.584 -0.031 0.000 1.347 157 A CA 0.937 52.959 52.037 -0.026 0.000 1.087 157 A CB -1.122 17.871 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 -0.029 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 1.311 176.202 174.900 -0.015 0.000 1.411 158 G CA 0.882 45.965 45.100 -0.028 0.000 0.917 158 G HN 1.381 nan 8.290 nan 0.000 0.570 159 T N -1.993 112.554 114.554 -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 1.073 63.170 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 2.839 123.339 120.500 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 -0.913 55.191 56.100 0.006 0.000 0.922 160 R CB -0.102 30.201 30.300 0.005 0.000 1.023 160 R HN 0.226 nan 8.270 nan 0.000 0.458 161 V N 7.067 126.991 119.914 0.017 0.000 2.572 161 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 161 V C 0.192 176.304 176.094 0.030 0.000 1.039 161 V CA 0.020 62.335 62.300 0.025 0.000 1.055 161 V CB 0.351 32.189 31.823 0.024 0.000 0.969 161 V HN 0.779 nan 8.190 nan 0.000 0.482 162 L N 4.511 125.758 121.223 0.040 0.000 2.793 162 L HA 0.664 5.004 4.340 -0.000 0.000 0.242 162 L C 0.069 176.968 176.870 0.048 0.000 1.315 162 L CA -0.827 54.039 54.840 0.044 0.000 1.263 162 L CB 0.830 42.922 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 -0.925 175.713 176.600 0.062 0.000 0.907 163 E CA -0.778 55.653 56.400 0.051 0.000 0.786 163 E CB 1.302 31.028 29.700 0.042 0.000 1.191 163 E HN 0.379 nan 8.360 nan 0.000 0.411 164 N N 0.921 119.660 118.700 0.064 0.000 2.237 164 N HA 0.162 4.902 4.740 -0.000 0.000 0.222 164 N C -0.659 174.894 175.510 0.072 0.000 1.311 164 N CA 0.797 53.892 53.050 0.074 0.000 0.880 164 N CB 0.661 39.193 38.487 0.075 0.000 1.106 164 N HN 0.523 nan 8.380 nan 0.000 0.435 165 A N -0.279 122.588 122.820 0.077 0.000 2.608 165 A HA 0.523 4.843 4.320 -0.000 0.000 0.292 165 A C -1.609 176.029 177.584 0.090 0.000 1.066 165 A CA -0.597 51.484 52.037 0.073 0.000 0.676 165 A CB 1.147 20.177 19.000 0.050 0.000 1.277 165 A HN 0.436 nan 8.150 nan 0.000 0.413 166 L N 1.891 123.181 121.223 0.111 0.000 2.457 166 L HA 0.513 4.853 4.340 -0.000 0.000 0.252 166 L C -0.952 176.017 176.870 0.164 0.000 1.132 166 L CA -0.267 54.671 54.840 0.164 0.000 0.938 166 L CB 0.972 43.163 42.059 0.220 0.000 1.246 166 L HN 0.450 nan 8.230 nan 0.000 0.476 167 V N 6.183 126.142 119.914 0.075 0.000 2.450 167 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 167 V C -1.612 174.461 176.094 -0.035 0.000 1.019 167 V CA -0.954 61.345 62.300 -0.003 0.000 1.062 167 V CB -0.111 31.654 31.823 -0.096 0.000 0.979 167 V HN 0.588 nan 8.190 nan 0.000 0.477 168 P HA 0.220 nan 4.420 nan 0.000 0.272 168 P C -2.784 174.189 177.300 -0.546 0.000 1.240 168 P CA -1.949 60.824 63.100 -0.545 0.000 0.791 168 P CB 0.004 31.542 31.700 -0.270 0.000 0.978 169 P HA 0.120 nan 4.420 nan 0.000 0.267 169 P C 0.340 177.483 177.300 -0.261 0.000 1.209 169 P CA 0.676 63.521 63.100 -0.426 0.000 0.763 169 P CB -0.245 31.197 31.700 -0.430 0.000 0.816 170 M N 0.529 120.021 119.600 -0.180 0.000 2.576 170 M HA -0.204 4.276 4.480 -0.000 0.000 0.200 170 M C 0.559 176.788 176.300 -0.119 0.000 0.487 170 M CA 1.026 56.251 55.300 -0.125 0.000 0.553 170 M CB -1.948 30.589 32.600 -0.104 0.000 2.042 170 M HN 0.575 nan 8.290 nan 0.000 0.758 171 G N 0.170 108.886 108.800 -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 -1.008 173.828 174.900 -0.106 0.000 1.349 171 G CA -0.269 44.764 45.100 -0.112 0.000 0.953 171 G HN 0.462 nan 8.290 nan 0.000 0.559 172 E N -1.690 118.461 120.200 -0.081 0.000 2.430 172 E HA 0.699 5.048 4.350 -0.000 0.000 0.279 172 E C -1.738 174.832 176.600 -0.050 0.000 1.003 172 E CA -1.013 55.338 56.400 -0.082 0.000 0.801 172 E CB 1.941 31.596 29.700 -0.074 0.000 1.313 172 E HN 0.322 nan 8.360 nan 0.000 0.459 173 S N 0.546 116.215 115.700 -0.050 0.000 2.566 173 S HA 0.392 4.862 4.470 -0.000 0.000 0.273 173 S C -1.023 173.571 174.600 -0.010 0.000 1.157 173 S CA -0.872 57.318 58.200 -0.016 0.000 0.938 173 S CB 1.748 64.949 63.200 0.001 0.000 1.087 173 S HN 0.629 nan 8.310 nan 0.000 0.474 174 T N -0.009 114.550 114.554 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 61.525 62.100 0.022 0.000 1.019 174 T CB 0.588 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 3.219 123.160 119.914 0.045 0.000 2.630 175 V HA 0.412 4.531 4.120 -0.000 0.000 0.305 175 V C 0.155 176.275 176.094 0.044 0.000 1.046 175 V CA -1.342 60.987 62.300 0.047 0.000 0.934 175 V CB 1.514 33.373 31.823 0.061 0.000 1.003 175 V HN 0.822 nan 8.190 nan 0.000 0.451 176 K N 3.472 123.894 120.400 0.036 0.000 2.366 176 K HA 0.097 4.417 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 0.141 56.447 56.287 0.030 0.000 1.087 176 K CB -0.443 32.072 32.500 0.025 0.000 0.901 176 K HN 0.423 nan 8.250 nan 0.000 0.463 177 L N 7.030 128.271 121.223 0.030 0.000 2.407 177 L HA 0.185 4.525 4.340 -0.000 0.000 0.282 177 L C -1.447 175.434 176.870 0.019 0.000 1.110 177 L CA -1.931 52.924 54.840 0.026 0.000 0.863 177 L CB 0.626 42.701 42.059 0.027 0.000 1.207 177 L HN 0.505 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 0.343 32.051 31.700 0.013 0.000 0.775 179 S N -1.393 114.312 115.700 0.008 0.000 3.018 179 S HA -0.126 4.344 4.470 -0.000 0.000 0.274 179 S C 0.159 174.760 174.600 0.003 0.000 1.300 179 S CA 1.129 59.333 58.200 0.006 0.000 1.179 179 S CB -2.141 61.062 63.200 0.006 0.000 1.427 179 S HN 0.233 nan 8.310 nan 0.000 0.668 180 D N 1.319 121.721 120.400 0.003 0.000 2.738 180 D HA 0.633 5.273 4.640 -0.000 0.000 0.246 180 D C 0.995 177.294 176.300 -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 41.072 40.800 0.003 0.000 1.040 180 D HN 0.595 nan 8.370 nan 0.000 0.487 181 A N -0.008 122.810 122.820 -0.003 0.000 2.845 181 A HA 0.552 4.872 4.320 -0.000 0.000 0.232 181 A C 1.465 179.041 177.584 -0.014 0.000 1.378 181 A CA 1.093 53.124 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 0.399 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 0.484 175.366 174.900 -0.030 0.000 1.216 182 G CA 0.925 46.011 45.100 -0.022 0.000 1.074 182 G HN 1.815 nan 8.290 nan 0.000 0.300 183 S N -0.927 114.745 115.700 -0.046 0.000 4.644 183 S HA -0.094 4.376 4.470 -0.000 0.000 0.044 183 S C 0.265 174.815 174.600 -0.082 0.000 0.859 183 S CA 0.888 59.051 58.200 -0.062 0.000 0.954 183 S CB -1.073 62.104 63.200 -0.040 0.000 0.400 183 S HN 0.815 nan 8.310 nan 0.000 0.800 184 N N 2.941 121.600 118.700 -0.067 0.000 2.683 184 N HA 0.200 4.940 4.740 -0.000 0.000 0.256 184 N C 0.040 175.495 175.510 -0.092 0.000 1.270 184 N CA 0.076 53.086 53.050 -0.067 0.000 0.954 184 N CB -0.670 37.790 38.487 -0.044 0.000 1.289 184 N HN 0.534 nan 8.380 nan 0.000 0.508 185 I N 0.854 121.328 120.570 -0.159 0.000 2.906 185 I HA -0.124 4.046 4.170 -0.000 0.000 0.302 185 I C 0.636 176.680 176.117 -0.121 0.000 1.220 185 I CA 0.474 61.635 61.300 -0.232 0.000 1.441 185 I CB -0.102 37.530 38.000 -0.614 0.000 1.336 185 I HN 0.337 nan 8.210 nan 0.000 0.565 186 T N 3.746 118.289 114.554 -0.018 0.000 2.906 186 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 186 T C -0.846 173.966 174.700 0.187 0.000 1.061 186 T CA -0.827 61.285 62.100 0.020 0.000 1.000 186 T CB 2.144 70.995 68.868 -0.029 0.000 1.103 186 T HN 0.587 nan 8.240 nan 0.000 0.486 187 Y N -1.474 118.859 120.300 0.055 0.000 2.620 187 Y HA 0.775 5.325 4.550 -0.000 0.000 0.331 187 Y C -1.401 174.542 175.900 0.072 0.000 1.173 187 Y CA -1.469 56.685 58.100 0.089 0.000 1.076 187 Y CB 1.274 39.840 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 5.121 4.340 -0.000 0.000 0.281 188 R C -0.859 175.559 176.300 0.197 0.000 0.972 188 R CA -0.706 55.472 56.100 0.129 0.000 0.912 188 R CB 2.464 32.804 30.300 0.067 0.000 1.187 188 R HN 0.987 nan 8.270 nan 0.000 0.464 189 T N -1.532 113.115 114.554 0.155 0.000 2.883 189 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 189 T C -0.159 174.594 174.700 0.089 0.000 1.041 189 T CA -0.802 61.378 62.100 0.133 0.000 1.007 189 T CB 1.122 70.069 68.868 0.133 0.000 1.220 189 T HN 0.381 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 0.095 176.241 176.117 0.048 0.000 1.002 190 I CA -1.062 60.279 61.300 0.068 0.000 1.135 190 I CB 1.415 39.460 38.000 0.076 0.000 1.288 190 I HN 0.814 nan 8.210 nan 0.000 0.448 191 N N 3.706 122.429 118.700 0.039 0.000 2.332 191 N HA 0.096 4.836 4.740 -0.000 0.000 0.282 191 N C 0.396 175.868 175.510 -0.063 0.000 1.288 191 N CA -0.326 52.718 53.050 -0.010 0.000 0.949 191 N CB 0.341 38.846 38.487 0.030 0.000 1.108 191 N HN 0.352 nan 8.380 nan 0.000 0.542 192 D N -1.889 118.369 120.400 -0.237 0.000 2.218 192 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 192 D C 0.765 176.807 176.300 -0.431 0.000 0.976 192 D CA 1.424 55.190 54.000 -0.391 0.000 0.853 192 D CB -0.369 40.053 40.800 -0.630 0.000 0.939 192 D HN 0.575 nan 8.370 nan 0.000 0.481 193 Y N -0.858 119.453 120.300 0.018 0.000 2.457 193 Y HA 0.378 4.928 4.550 -0.000 0.000 0.263 193 Y C 1.646 177.555 175.900 0.015 0.000 1.164 193 Y CA -0.009 58.099 58.100 0.013 0.000 1.274 193 Y CB 0.392 38.855 38.460 0.005 0.000 1.097 193 Y HN -0.034 nan 8.280 nan 0.000 0.523 194 G N 0.538 109.407 108.800 0.114 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 -0.216 174.741 174.900 0.096 0.000 1.058 194 G CA -0.122 45.029 45.100 0.086 0.000 0.781 194 G HN 0.644 nan 8.290 nan 0.000 0.496 195 A N 0.042 122.931 122.820 0.116 0.000 2.331 195 A HA 0.812 5.132 4.320 -0.000 0.000 0.320 195 A C 0.362 177.991 177.584 0.076 0.000 1.138 195 A CA -0.681 51.413 52.037 0.095 0.000 0.790 195 A CB 1.034 20.100 19.000 0.110 0.000 1.206 195 A HN 0.848 nan 8.150 nan 0.000 0.470 196 L N 3.040 124.298 121.223 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 -0.099 54.772 54.840 0.052 0.000 0.917 196 L CB 0.292 42.376 42.059 0.042 0.000 1.187 196 L HN 0.955 nan 8.230 nan 0.000 0.482 197 T N 2.328 116.909 114.554 0.046 0.000 2.766 197 T HA 0.273 4.623 4.350 -0.000 0.000 0.295 197 T C -2.222 172.482 174.700 0.008 0.000 1.024 197 T CA -1.512 60.606 62.100 0.030 0.000 1.018 197 T CB 0.611 69.500 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 -0.391 62.689 63.100 -0.035 0.000 0.771 198 P CB 0.476 32.156 31.700 -0.034 0.000 0.858 199 K N 4.871 125.222 120.400 -0.083 0.000 2.419 199 K HA 0.117 4.437 4.320 -0.000 0.000 0.282 199 K C 0.298 176.777 176.600 -0.202 0.000 1.056 199 K CA 0.118 56.324 56.287 -0.135 0.000 1.035 199 K CB -0.097 32.352 32.500 -0.085 0.000 0.921 199 K HN 0.444 nan 8.250 nan 0.000 0.472 200 M N 1.512 120.878 119.600 -0.391 0.000 2.861 200 M HA 0.422 4.902 4.480 -0.000 0.000 0.294 200 M C -0.451 175.597 176.300 -0.420 0.000 1.185 200 M CA -1.062 53.998 55.300 -0.401 0.000 0.809 200 M CB 1.544 33.876 32.600 -0.446 0.000 1.722 200 M HN 0.242 nan 8.290 nan 0.000 0.496 201 T N 0.501 114.926 114.554 -0.214 0.000 2.925 201 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 201 T C 0.160 174.940 174.700 0.134 0.000 1.021 201 T CA -0.571 61.485 62.100 -0.073 0.000 1.042 201 T CB 1.494 70.340 68.868 -0.036 0.000 1.037 201 T HN 0.808 nan 8.240 nan 0.000 0.481 202 G N 0.888 109.718 108.800 0.051 0.000 2.356 202 G HA2 0.404 4.364 3.960 -0.000 0.000 0.273 202 G HA3 0.404 4.364 3.960 -0.000 0.000 0.273 202 G C -0.087 174.828 174.900 0.025 0.000 1.213 202 G CA -0.377 44.637 45.100 -0.143 0.000 0.955 202 G HN 0.634 nan 8.290 nan 0.000 0.454 203 V N 5.357 125.485 119.914 0.356 0.000 2.125 203 V HA 0.093 4.213 4.120 -0.000 0.000 0.263 203 V C 0.464 176.734 176.094 0.292 0.000 1.365 203 V CA -0.662 61.790 62.300 0.254 0.000 1.276 203 V CB -0.369 31.589 31.823 0.225 0.000 1.350 203 V HN 0.688 nan 8.190 nan 0.000 0.487 204 M N 3.163 122.887 119.600 0.206 0.000 2.255 204 M HA 0.066 4.546 4.480 -0.000 0.000 0.356 204 M C 0.727 177.106 176.300 0.132 0.000 1.338 204 M CA 0.842 56.260 55.300 0.195 0.000 0.962 204 M CB -0.359 32.297 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