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_K 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 0.000 174.891 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 V N 0.929 120.783 119.914 -0.100 0.000 2.999 2 V HA 0.565 4.685 4.120 0.000 0.000 0.307 2 V C 0.728 176.786 176.094 -0.060 0.000 1.084 2 V CA 0.864 63.114 62.300 -0.084 0.000 1.155 2 V CB 1.265 32.981 31.823 -0.178 0.000 0.975 2 V HN 1.098 nan 8.190 nan 0.000 0.490 3 A N 4.205 127.008 122.820 -0.029 0.000 2.532 3 A HA 0.634 4.954 4.320 0.000 0.000 0.296 3 A C -1.045 176.535 177.584 -0.007 0.000 1.058 3 A CA -0.670 51.354 52.037 -0.021 0.000 0.729 3 A CB 0.848 19.844 19.000 -0.008 0.000 1.285 3 A HN 0.695 nan 8.150 nan 0.000 0.396 4 L N 2.002 123.217 121.223 -0.013 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 0.231 55.069 54.840 -0.003 0.000 0.828 4 L CB 1.015 43.064 42.059 -0.017 0.000 1.106 4 L HN 1.013 nan 8.230 nan 0.000 0.467 5 G N 1.786 110.595 108.800 0.015 0.000 2.509 5 G HA2 0.177 4.137 3.960 0.000 0.000 0.218 5 G HA3 0.177 4.137 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 45.869 45.100 0.019 0.000 0.776 5 G HN 0.688 nan 8.290 nan 0.000 0.547 6 A N -1.125 121.702 122.820 0.012 0.000 2.498 6 A HA 0.626 4.946 4.320 0.000 0.000 0.298 6 A C 0.836 178.419 177.584 -0.002 0.000 1.075 6 A CA 0.386 52.430 52.037 0.011 0.000 0.714 6 A CB 0.976 19.980 19.000 0.008 0.000 1.299 6 A HN 0.295 nan 8.150 nan 0.000 0.407 7 T N -1.575 112.980 114.554 0.003 0.000 3.060 7 T HA 0.306 4.656 4.350 0.000 0.000 0.249 7 T C 0.545 175.225 174.700 -0.034 0.000 1.079 7 T CA 0.432 62.530 62.100 -0.002 0.000 1.013 7 T CB -0.289 68.589 68.868 0.018 0.000 0.975 7 T HN 1.036 nan 8.240 nan 0.000 0.518 8 R N -0.484 119.984 120.500 -0.053 0.000 2.690 8 R HA 0.621 4.961 4.340 0.000 0.000 0.269 8 R C -2.521 173.717 176.300 -0.104 0.000 1.037 8 R CA -0.769 55.261 56.100 -0.118 0.000 0.877 8 R CB 1.015 31.252 30.300 -0.105 0.000 1.255 8 R HN 0.051 nan 8.270 nan 0.000 0.467 9 V N 2.094 121.916 119.914 -0.154 0.000 2.709 9 V HA 0.500 4.620 4.120 0.000 0.000 0.308 9 V C -0.424 175.628 176.094 -0.070 0.000 1.062 9 V CA -0.977 61.266 62.300 -0.095 0.000 0.901 9 V CB 2.142 33.913 31.823 -0.087 0.000 1.003 9 V HN 0.578 nan 8.190 nan 0.000 0.425 10 I N 3.870 124.435 120.570 -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 -0.562 60.770 61.300 0.054 0.000 1.167 10 I CB 1.149 39.163 38.000 0.024 0.000 1.320 10 I HN 0.691 nan 8.210 nan 0.000 0.458 11 Y N 8.649 128.961 120.300 0.020 0.000 2.676 11 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 11 Y C -2.078 173.867 175.900 0.074 0.000 1.057 11 Y CA -2.266 55.886 58.100 0.087 0.000 1.314 11 Y CB 0.800 39.379 38.460 0.198 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 -0.867 176.374 177.300 -0.097 0.000 1.195 12 P CA 0.195 63.212 63.100 -0.138 0.000 0.762 12 P CB 0.635 32.243 31.700 -0.153 0.000 0.799 13 A N 3.848 126.573 122.820 -0.159 0.000 2.515 13 A HA 0.436 4.756 4.320 0.000 0.000 0.263 13 A C 1.549 179.148 177.584 0.025 0.000 1.096 13 A CA 0.964 52.946 52.037 -0.091 0.000 0.769 13 A CB -1.283 17.515 19.000 -0.336 0.000 1.040 13 A HN 0.826 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 0.256 175.182 174.900 0.043 0.000 1.012 14 G CA -0.076 45.067 45.100 0.071 0.000 0.651 14 G HN 0.773 nan 8.290 nan 0.000 0.494 15 Q N 1.037 120.820 119.800 -0.029 0.000 2.286 15 Q HA 0.169 4.509 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 0.605 56.337 55.803 -0.119 0.000 0.923 15 Q CB 1.425 29.923 28.738 -0.399 0.000 1.183 15 Q HN 0.630 nan 8.270 nan 0.000 0.383 16 K N 2.281 122.692 120.400 0.019 0.000 2.097 16 K HA -0.163 4.157 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 1.269 57.601 56.287 0.075 0.000 0.938 16 K CB 0.443 32.965 32.500 0.038 0.000 0.718 16 K HN 0.742 nan 8.250 nan 0.000 0.442 17 Q N -1.209 118.643 119.800 0.085 0.000 2.503 17 Q HA 0.357 4.697 4.340 0.000 0.000 0.268 17 Q C -1.641 174.381 176.000 0.036 0.000 0.982 17 Q CA -0.965 54.932 55.803 0.157 0.000 0.907 17 Q CB 1.849 30.657 28.738 0.117 0.000 1.467 17 Q HN -0.144 nan 8.270 nan 0.000 0.394 18 V N 2.230 122.224 119.914 0.135 0.000 2.555 18 V HA 0.493 4.613 4.120 0.000 0.000 0.302 18 V C -0.652 175.497 176.094 0.092 0.000 1.038 18 V CA -0.492 61.833 62.300 0.041 0.000 0.887 18 V CB 1.707 33.546 31.823 0.027 0.000 0.991 18 V HN 0.838 nan 8.190 nan 0.000 0.434 19 Q N 3.887 123.712 119.800 0.043 0.000 2.337 19 Q HA 0.803 5.143 4.340 0.000 0.000 0.266 19 Q C -1.412 174.605 176.000 0.030 0.000 1.023 19 Q CA -0.789 55.037 55.803 0.039 0.000 0.829 19 Q CB 2.707 31.459 28.738 0.022 0.000 1.306 19 Q HN 0.514 nan 8.270 nan 0.000 0.449 20 L N 1.661 122.902 121.223 0.031 0.000 2.331 20 L HA 0.876 5.216 4.340 0.000 0.000 0.268 20 L C -1.263 175.623 176.870 0.028 0.000 1.015 20 L CA -0.641 54.214 54.840 0.025 0.000 0.807 20 L CB 2.049 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 2.034 124.871 122.820 0.029 0.000 2.318 21 A HA 0.727 5.047 4.320 0.000 0.000 0.324 21 A C -1.399 176.213 177.584 0.047 0.000 1.170 21 A CA -0.524 51.534 52.037 0.035 0.000 0.810 21 A CB 1.064 20.081 19.000 0.028 0.000 1.198 21 A HN 0.468 nan 8.150 nan 0.000 0.484 22 V N 1.566 121.523 119.914 0.072 0.000 2.417 22 V HA 0.718 4.838 4.120 0.000 0.000 0.291 22 V C 0.212 176.358 176.094 0.086 0.000 1.024 22 V CA -0.355 61.999 62.300 0.090 0.000 0.861 22 V CB 1.468 33.392 31.823 0.169 0.000 0.985 22 V HN 0.923 nan 8.190 nan 0.000 0.436 23 T N 3.127 117.718 114.554 0.063 0.000 2.847 23 T HA 0.361 4.711 4.350 0.000 0.000 0.291 23 T C -0.596 174.141 174.700 0.062 0.000 0.998 23 T CA -0.554 61.583 62.100 0.062 0.000 0.967 23 T CB 0.748 69.642 68.868 0.044 0.000 0.954 23 T HN 0.724 nan 8.240 nan 0.000 0.441 24 N N 4.539 123.291 118.700 0.087 0.000 2.406 24 N HA 0.288 5.028 4.740 0.000 0.000 0.251 24 N C 0.790 176.358 175.510 0.095 0.000 1.069 24 N CA -0.168 52.948 53.050 0.111 0.000 0.947 24 N CB 0.812 39.402 38.487 0.171 0.000 1.111 24 N HN 0.590 nan 8.380 nan 0.000 0.497 25 N N 1.858 120.607 118.700 0.082 0.000 2.092 25 N HA -0.072 4.668 4.740 0.000 0.000 0.189 25 N C -0.705 174.851 175.510 0.075 0.000 1.040 25 N CA 0.871 53.960 53.050 0.066 0.000 0.845 25 N CB -0.193 38.324 38.487 0.049 0.000 1.017 25 N HN 0.607 nan 8.380 nan 0.000 0.426 26 D N 1.937 122.400 120.400 0.106 0.000 2.950 26 D HA -0.090 4.550 4.640 0.000 0.000 0.265 26 D C 0.585 176.920 176.300 0.058 0.000 1.405 26 D CA 0.456 54.512 54.000 0.095 0.000 0.998 26 D CB -0.127 40.766 40.800 0.156 0.000 1.154 26 D HN 0.342 nan 8.370 nan 0.000 0.586 27 E N 1.725 121.947 120.200 0.037 0.000 2.339 27 E HA -0.206 4.144 4.350 0.000 0.000 0.201 27 E C 0.116 176.720 176.600 0.005 0.000 1.015 27 E CA 0.809 57.223 56.400 0.022 0.000 0.841 27 E CB -0.245 29.465 29.700 0.017 0.000 0.754 27 E HN 0.641 nan 8.360 nan 0.000 0.508 28 N N -0.558 118.138 118.700 -0.007 0.000 2.629 28 N HA 0.250 4.990 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 52.483 53.050 -0.036 0.000 0.835 28 N CB 1.559 40.031 38.487 -0.025 0.000 1.420 28 N HN -0.023 nan 8.380 nan 0.000 0.542 29 S N -0.074 115.535 115.700 -0.151 0.000 2.757 29 S HA 0.027 4.497 4.470 0.000 0.000 0.318 29 S C -0.917 173.393 174.600 -0.485 0.000 0.688 29 S CA -0.886 57.126 58.200 -0.314 0.000 0.693 29 S CB 0.110 63.089 63.200 -0.369 0.000 0.951 29 S HN 0.379 nan 8.310 nan 0.000 0.564 30 T N 3.668 117.982 114.554 -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 0.045 61.958 62.100 -0.312 0.000 1.094 30 T CB 0.189 68.972 68.868 -0.142 0.000 0.968 30 T HN 0.590 nan 8.240 nan 0.000 0.521 31 Y N 0.424 120.704 120.300 -0.032 0.000 2.492 31 Y HA 0.442 4.992 4.550 0.000 0.000 0.346 31 Y C -0.246 175.586 175.900 -0.115 0.000 0.997 31 Y CA -1.202 56.862 58.100 -0.061 0.000 1.025 31 Y CB 1.672 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 5.138 126.406 121.223 0.076 0.000 2.288 32 L HA 0.299 4.639 4.340 0.000 0.000 0.283 32 L C -0.749 176.027 176.870 -0.158 0.000 1.072 32 L CA -0.546 54.257 54.840 -0.062 0.000 0.862 32 L CB 0.110 42.163 42.059 -0.010 0.000 1.245 32 L HN 0.473 nan 8.230 nan 0.000 0.432 33 I N 3.654 123.967 120.570 -0.428 0.000 2.505 33 I HA 0.053 4.223 4.170 0.000 0.000 0.287 33 I C 0.299 176.241 176.117 -0.292 0.000 1.104 33 I CA 0.542 61.547 61.300 -0.490 0.000 1.387 33 I CB 0.691 38.081 38.000 -1.016 0.000 1.404 33 I HN 0.688 nan 8.210 nan 0.000 0.528 34 Q N 5.148 124.908 119.800 -0.066 0.000 2.320 34 Q HA 0.425 4.765 4.340 0.000 0.000 0.268 34 Q C -1.090 175.020 176.000 0.183 0.000 1.023 34 Q CA -0.290 55.578 55.803 0.108 0.000 0.744 34 Q CB 1.462 30.306 28.738 0.176 0.000 1.246 34 Q HN 0.722 nan 8.270 nan 0.000 0.462 35 S N 2.707 118.520 115.700 0.189 0.000 2.718 35 S HA 0.852 5.322 4.470 0.000 0.000 0.300 35 S C -1.390 173.396 174.600 0.310 0.000 1.117 35 S CA -0.525 57.724 58.200 0.082 0.000 1.002 35 S CB 0.863 64.090 63.200 0.046 0.000 1.092 35 S HN 0.676 nan 8.310 nan 0.000 0.542 36 W N -1.260 120.075 121.300 0.058 0.000 3.189 36 W HA 0.581 5.241 4.660 0.000 0.000 0.314 36 W C -2.834 173.730 176.519 0.075 0.000 1.204 36 W CA -0.965 56.418 57.345 0.063 0.000 1.171 36 W CB 0.046 29.537 29.460 0.052 0.000 1.394 36 W HN 0.375 nan 8.180 nan 0.000 0.568 37 V N 2.902 123.008 119.914 0.319 0.000 2.376 37 V HA 0.369 4.489 4.120 0.000 0.000 0.287 37 V C -0.125 176.207 176.094 0.397 0.000 1.015 37 V CA -0.643 61.803 62.300 0.243 0.000 0.834 37 V CB 0.997 32.919 31.823 0.165 0.000 1.001 37 V HN 0.591 nan 8.190 nan 0.000 0.428 38 E N 2.927 123.367 120.200 0.400 0.000 2.280 38 E HA 0.372 4.722 4.350 0.000 0.000 0.264 38 E C -0.282 176.513 176.600 0.326 0.000 1.064 38 E CA -0.600 56.015 56.400 0.358 0.000 0.900 38 E CB 1.175 31.071 29.700 0.327 0.000 1.123 38 E HN 0.864 nan 8.360 nan 0.000 0.418 39 N N -0.041 118.754 118.700 0.159 0.000 2.514 39 N HA 0.221 4.961 4.740 0.000 0.000 0.299 39 N C 0.653 176.104 175.510 -0.098 0.000 1.292 39 N CA 0.056 52.992 53.050 -0.190 0.000 0.963 39 N CB 0.004 38.326 38.487 -0.276 0.000 1.124 39 N HN 0.416 nan 8.380 nan 0.000 0.580 40 A N -0.785 121.873 122.820 -0.270 0.000 1.917 40 A HA -0.185 4.135 4.320 0.000 0.000 0.219 40 A C 1.056 178.665 177.584 0.041 0.000 1.182 40 A CA 1.775 53.791 52.037 -0.035 0.000 0.633 40 A CB -0.979 17.974 19.000 -0.078 0.000 0.819 40 A HN 0.748 nan 8.150 nan 0.000 0.448 41 D N -0.739 119.653 120.400 -0.013 0.000 2.344 41 D HA 0.259 4.899 4.640 0.000 0.000 0.242 41 D C 1.431 177.726 176.300 -0.007 0.000 1.159 41 D CA 0.915 54.911 54.000 -0.006 0.000 0.859 41 D CB -0.393 40.400 40.800 -0.011 0.000 0.925 41 D HN 0.603 nan 8.370 nan 0.000 0.510 42 G N 1.102 109.906 108.800 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 0.676 175.604 174.900 0.046 0.000 0.977 42 G CA 0.740 45.843 45.100 0.005 0.000 0.639 42 G HN 0.474 nan 8.290 nan 0.000 0.544 43 V N 0.678 120.612 119.914 0.034 0.000 2.479 43 V HA 0.573 4.693 4.120 0.000 0.000 0.281 43 V C 0.657 176.797 176.094 0.076 0.000 1.031 43 V CA -0.566 61.755 62.300 0.035 0.000 1.038 43 V CB 0.477 32.309 31.823 0.015 0.000 0.981 43 V HN 0.317 nan 8.190 nan 0.000 0.478 44 K N 5.842 126.285 120.400 0.071 0.000 2.401 44 K HA 0.401 4.721 4.320 0.000 0.000 0.278 44 K C -0.402 176.253 176.600 0.091 0.000 1.018 44 K CA 0.226 56.577 56.287 0.107 0.000 0.981 44 K CB 0.325 32.836 32.500 0.017 0.000 0.933 44 K HN 1.020 nan 8.250 nan 0.000 0.477 45 D N -0.327 120.158 120.400 0.141 0.000 2.579 45 D HA 0.282 4.922 4.640 0.000 0.000 0.257 45 D C 0.721 177.091 176.300 0.117 0.000 1.176 45 D CA -1.011 53.058 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 -0.484 108.355 108.800 0.064 0.000 2.598 46 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 46 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 46 G C 1.329 176.221 174.900 -0.014 0.000 1.131 46 G CA 0.299 45.415 45.100 0.027 0.000 0.785 46 G HN 0.298 nan 8.290 nan 0.000 0.539 47 R N -0.166 120.348 120.500 0.024 0.000 2.191 47 R HA -0.135 4.205 4.340 0.000 0.000 0.248 47 R C -0.061 175.968 176.300 -0.451 0.000 1.127 47 R CA 1.136 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 0.377 nan 8.270 nan 0.000 0.439 48 F N -1.097 118.751 119.950 -0.171 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 -0.093 0.000 1.118 48 F CA -0.883 56.968 58.000 -0.247 0.000 0.915 48 F CB 1.565 40.337 39.000 -0.380 0.000 1.161 48 F HN -0.200 nan 8.300 nan 0.000 0.445 49 I N 4.421 125.022 120.570 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 -0.893 60.453 61.300 0.077 0.000 1.135 49 I CB 1.492 39.513 38.000 0.034 0.000 1.288 49 I HN 0.207 nan 8.210 nan 0.000 0.448 50 V N 4.764 124.748 119.914 0.116 0.000 2.785 50 V HA 0.568 4.688 4.120 0.000 0.000 0.300 50 V C 0.362 176.521 176.094 0.109 0.000 1.062 50 V CA -0.192 62.173 62.300 0.108 0.000 1.029 50 V CB 1.764 33.649 31.823 0.104 0.000 1.024 50 V HN 0.895 nan 8.190 nan 0.000 0.477 51 T N 1.444 116.054 114.554 0.093 0.000 2.993 51 T HA 0.513 4.863 4.350 0.000 0.000 0.312 51 T C -3.149 171.567 174.700 0.026 0.000 1.115 51 T CA -1.730 60.414 62.100 0.074 0.000 1.027 51 T CB 2.263 71.159 68.868 0.047 0.000 1.116 51 T HN 0.499 nan 8.240 nan 0.000 0.464 52 P HA 0.276 nan 4.420 nan 0.000 0.275 52 P C -1.911 175.545 177.300 0.260 0.000 1.227 52 P CA -1.552 61.599 63.100 0.086 0.000 0.781 52 P CB 0.826 32.519 31.700 -0.012 0.000 0.906 53 P HA 0.026 nan 4.420 nan 0.000 0.230 53 P C 0.057 177.487 177.300 0.217 0.000 1.158 53 P CA 0.860 64.083 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 -0.051 121.336 121.223 0.272 0.000 2.705 54 L HA 0.493 4.833 4.340 0.000 0.000 0.260 54 L C -1.441 175.620 176.870 0.318 0.000 0.921 54 L CA -1.122 53.836 54.840 0.196 0.000 0.948 54 L CB 1.082 43.211 42.059 0.116 0.000 1.427 54 L HN 0.002 nan 8.230 nan 0.000 0.432 55 F N 2.655 122.640 119.950 0.058 0.000 2.858 55 F HA 0.959 5.486 4.527 -0.000 0.000 0.319 55 F C -1.317 174.519 175.800 0.060 0.000 1.166 55 F CA -0.538 57.493 58.000 0.051 0.000 0.899 55 F CB 0.979 40.006 39.000 0.045 0.000 1.332 55 F HN 0.671 nan 8.300 nan 0.000 0.461 56 A N 1.906 124.837 122.820 0.186 0.000 2.355 56 A HA 0.814 5.134 4.320 0.000 0.000 0.317 56 A C -1.158 176.532 177.584 0.178 0.000 1.094 56 A CA -0.850 51.228 52.037 0.068 0.000 0.764 56 A CB 1.415 20.450 19.000 0.058 0.000 1.230 56 A HN 0.790 nan 8.150 nan 0.000 0.448 57 M N 2.980 122.649 119.600 0.116 0.000 2.060 57 M HA 0.257 4.737 4.480 0.000 0.000 0.342 57 M C -0.172 176.181 176.300 0.088 0.000 1.031 57 M CA -0.171 55.222 55.300 0.156 0.000 0.981 57 M CB 0.989 33.700 32.600 0.186 0.000 1.376 57 M HN 0.721 nan 8.290 nan 0.000 0.397 58 K N 2.001 122.437 120.400 0.060 0.000 2.298 58 K HA 0.459 4.779 4.320 0.000 0.000 0.280 58 K C 0.799 177.410 176.600 0.018 0.000 1.032 58 K CA 0.602 56.896 56.287 0.012 0.000 0.958 58 K CB 0.851 33.356 32.500 0.010 0.000 0.978 58 K HN 0.812 nan 8.250 nan 0.000 0.472 59 G N 3.231 112.025 108.800 -0.009 0.000 2.581 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.289 59 G HA3 -0.334 3.626 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 -0.270 44.834 45.100 0.007 0.000 0.931 59 G HN 0.704 nan 8.290 nan 0.000 0.555 60 K N 1.051 121.473 120.400 0.037 0.000 2.237 60 K HA 0.221 4.541 4.320 0.000 0.000 0.283 60 K C 0.725 177.354 176.600 0.048 0.000 1.080 60 K CA 0.413 56.728 56.287 0.046 0.000 0.965 60 K CB 0.688 33.210 32.500 0.035 0.000 1.098 60 K HN 0.437 nan 8.250 nan 0.000 0.434 61 K N 1.301 121.739 120.400 0.064 0.000 1.966 61 K HA 0.372 4.692 4.320 0.000 0.000 0.252 61 K C -0.777 175.864 176.600 0.069 0.000 1.033 61 K CA -0.605 55.722 56.287 0.066 0.000 1.000 61 K CB 1.418 33.970 32.500 0.085 0.000 1.778 61 K HN 0.315 nan 8.250 nan 0.000 0.750 62 E N 1.319 121.564 120.200 0.076 0.000 3.349 62 E HA 0.128 4.478 4.350 0.000 0.000 0.381 62 E C -1.964 174.672 176.600 0.060 0.000 1.019 62 E CA -0.139 56.302 56.400 0.069 0.000 0.717 62 E CB 0.323 30.050 29.700 0.046 0.000 1.362 62 E HN 0.614 nan 8.360 nan 0.000 0.458 63 N N 0.287 119.037 118.700 0.083 0.000 2.525 63 N HA 0.592 5.332 4.740 0.000 0.000 0.288 63 N C -0.975 174.540 175.510 0.009 0.000 1.242 63 N CA -0.340 52.724 53.050 0.022 0.000 0.905 63 N CB 1.289 39.770 38.487 -0.010 0.000 1.258 63 N HN 0.092 nan 8.380 nan 0.000 0.551 64 T N 0.582 115.102 114.554 -0.058 0.000 2.824 64 T HA 0.501 4.851 4.350 0.000 0.000 0.282 64 T C -0.353 174.310 174.700 -0.061 0.000 0.993 64 T CA -0.563 61.516 62.100 -0.034 0.000 0.967 64 T CB 0.520 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 0.605 4.945 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 -0.866 53.989 54.840 0.025 0.000 0.804 65 L CB 1.044 43.154 42.059 0.084 0.000 1.203 65 L HN 0.404 nan 8.230 nan 0.000 0.440 66 R N 3.061 123.583 120.500 0.038 0.000 2.388 66 R HA 0.445 4.785 4.340 0.000 0.000 0.314 66 R C -1.280 175.079 176.300 0.098 0.000 0.959 66 R CA -0.841 55.295 56.100 0.059 0.000 0.851 66 R CB 1.514 31.836 30.300 0.037 0.000 1.168 66 R HN 0.362 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 0.045 176.322 176.117 0.267 0.000 1.075 67 I CA 0.199 61.619 61.300 0.200 0.000 1.333 67 I CB 0.387 38.540 38.000 0.256 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 0.143 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 -0.819 54.077 54.840 0.095 0.000 0.804 68 L CB 1.017 43.103 42.059 0.045 0.000 1.197 68 L HN 0.427 nan 8.230 nan 0.000 0.431 69 D N 1.946 122.293 120.400 -0.089 0.000 2.374 69 D HA 0.278 4.918 4.640 0.000 0.000 0.240 69 D C 0.525 176.622 176.300 -0.338 0.000 1.229 69 D CA 0.009 53.752 54.000 -0.429 0.000 0.895 69 D CB 1.784 42.528 40.800 -0.093 0.000 1.046 69 D HN 0.638 nan 8.370 nan 0.000 0.498 70 A N 3.100 125.651 122.820 -0.449 0.000 1.997 70 A HA 0.011 4.331 4.320 0.000 0.000 0.212 70 A C 1.407 178.815 177.584 -0.293 0.000 1.178 70 A CA 0.268 52.139 52.037 -0.277 0.000 0.698 70 A CB -0.218 18.659 19.000 -0.205 0.000 0.842 70 A HN 0.495 nan 8.150 nan 0.000 0.458 71 T N 1.500 115.772 114.554 -0.469 0.000 2.751 71 T HA 0.019 4.369 4.350 0.000 0.000 0.279 71 T C 0.087 174.625 174.700 -0.271 0.000 0.941 71 T CA -0.114 61.762 62.100 -0.373 0.000 1.192 71 T CB -1.118 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 5.256 123.865 118.700 -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 -0.418 52.581 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 0.196 118.861 118.700 -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 -1.132 37.398 38.487 0.071 0.000 1.054 73 N HN 0.575 nan 8.380 nan 0.000 0.555 74 Q N -0.476 119.296 119.800 -0.046 0.000 2.320 74 Q HA 0.247 4.587 4.340 0.000 0.000 0.201 74 Q C 0.181 176.189 176.000 0.012 0.000 0.910 74 Q CA 0.362 56.156 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 0.733 121.965 121.223 0.016 0.000 2.352 75 L HA 0.437 4.777 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 -2.620 52.282 54.840 0.102 0.000 0.806 75 L CB 0.706 42.769 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 -0.625 176.786 177.300 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 2.019 121.883 119.800 0.107 0.000 2.175 77 Q HA 0.065 4.405 4.340 0.000 0.000 0.225 77 Q C 0.075 176.074 176.000 -0.002 0.000 0.837 77 Q CA 0.269 56.109 55.803 0.062 0.000 1.032 77 Q CB 0.274 29.048 28.738 0.060 0.000 1.137 77 Q HN 0.567 nan 8.270 nan 0.000 0.483 78 D N -0.677 119.717 120.400 -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 -0.077 53.893 54.000 -0.050 0.000 0.828 78 D CB 0.686 41.466 40.800 -0.032 0.000 1.039 78 D HN 0.199 nan 8.370 nan 0.000 0.512 79 R N -0.880 119.562 120.500 -0.096 0.000 2.826 79 R HA 0.420 4.760 4.340 0.000 0.000 0.269 79 R C -1.446 174.804 176.300 -0.083 0.000 1.031 79 R CA -0.870 55.133 56.100 -0.161 0.000 0.900 79 R CB 0.692 30.911 30.300 -0.135 0.000 1.318 79 R HN -0.141 nan 8.270 nan 0.000 0.447 80 E N 0.938 121.095 120.200 -0.071 0.000 2.266 80 E HA 0.325 4.675 4.350 0.000 0.000 0.277 80 E C -0.841 176.006 176.600 0.411 0.000 1.018 80 E CA -0.830 55.661 56.400 0.152 0.000 0.840 80 E CB 1.804 31.593 29.700 0.150 0.000 1.082 80 E HN 0.353 nan 8.360 nan 0.000 0.395 81 S N 2.365 118.388 115.700 0.538 0.000 2.422 81 S HA 0.181 4.651 4.470 0.000 0.000 0.308 81 S C -0.468 174.457 174.600 0.542 0.000 1.097 81 S CA -0.688 57.848 58.200 0.560 0.000 1.099 81 S CB 0.358 63.954 63.200 0.660 0.000 0.976 81 S HN 0.321 nan 8.310 nan 0.000 0.471 82 L N 5.022 126.388 121.223 0.238 0.000 2.367 82 L HA 0.555 4.895 4.340 0.000 0.000 0.275 82 L C -1.159 175.524 176.870 -0.311 0.000 1.129 82 L CA 0.620 55.331 54.840 -0.215 0.000 0.839 82 L CB -0.466 41.105 42.059 -0.814 0.000 1.133 82 L HN 0.484 nan 8.230 nan 0.000 0.453 83 F N 3.092 122.745 119.950 -0.495 0.000 2.764 83 F HA 0.648 5.175 4.527 -0.000 0.000 0.347 83 F C -1.079 174.334 175.800 -0.646 0.000 1.151 83 F CA -0.458 57.328 58.000 -0.356 0.000 1.021 83 F CB 1.233 40.005 39.000 -0.381 0.000 1.438 83 F HN 0.337 nan 8.300 nan 0.000 0.516 84 W N 1.501 122.786 121.300 -0.025 0.000 3.097 84 W HA 0.600 5.260 4.660 -0.000 0.000 0.335 84 W C -1.072 175.357 176.519 -0.151 0.000 1.114 84 W CA -0.606 56.664 57.345 -0.126 0.000 1.231 84 W CB 1.785 31.181 29.460 -0.106 0.000 1.388 84 W HN 0.140 nan 8.180 nan 0.000 0.485 85 M N 4.066 123.662 119.600 -0.008 0.000 2.113 85 M HA 0.444 4.924 4.480 0.000 0.000 0.352 85 M C -1.365 174.816 176.300 -0.199 0.000 1.170 85 M CA -0.173 55.051 55.300 -0.127 0.000 1.053 85 M CB 0.243 32.755 32.600 -0.146 0.000 1.601 85 M HN 0.378 nan 8.290 nan 0.000 0.459 86 N N 3.303 121.724 118.700 -0.464 0.000 2.314 86 N HA 0.672 5.412 4.740 0.000 0.000 0.294 86 N C -1.756 173.328 175.510 -0.710 0.000 1.029 86 N CA -0.608 52.029 53.050 -0.688 0.000 0.845 86 N CB 2.315 40.085 38.487 -1.195 0.000 1.321 86 N HN 0.448 nan 8.380 nan 0.000 0.481 87 V N 1.737 121.388 119.914 -0.438 0.000 2.376 87 V HA 0.337 4.457 4.120 0.000 0.000 0.287 87 V C -0.191 175.770 176.094 -0.222 0.000 1.015 87 V CA -0.822 61.312 62.300 -0.278 0.000 0.834 87 V CB 1.229 32.963 31.823 -0.148 0.000 1.001 87 V HN 0.558 nan 8.190 nan 0.000 0.428 88 K N 3.840 124.149 120.400 -0.152 0.000 2.227 88 K HA 0.730 5.050 4.320 0.000 0.000 0.280 88 K C -0.089 176.467 176.600 -0.075 0.000 1.041 88 K CA -0.408 55.854 56.287 -0.042 0.000 0.905 88 K CB 1.336 33.936 32.500 0.167 0.000 1.068 88 K HN 0.770 nan 8.250 nan 0.000 0.470 89 A N 6.705 129.449 122.820 -0.126 0.000 2.341 89 A HA 0.368 4.688 4.320 0.000 0.000 0.326 89 A C -0.342 177.171 177.584 -0.119 0.000 1.402 89 A CA -0.738 51.168 52.037 -0.218 0.000 0.957 89 A CB -0.180 18.555 19.000 -0.442 0.000 1.151 89 A HN 0.776 nan 8.150 nan 0.000 0.533 90 I N 5.793 126.370 120.570 0.012 0.000 2.304 90 I HA 0.267 4.437 4.170 0.000 0.000 0.291 90 I C -1.625 174.651 176.117 0.267 0.000 1.018 90 I CA -1.906 59.452 61.300 0.097 0.000 1.260 90 I CB 1.652 39.689 38.000 0.061 0.000 1.390 90 I HN 0.529 nan 8.210 nan 0.000 0.475 91 P HA 0.206 nan 4.420 nan 0.000 0.339 91 P C -0.612 176.735 177.300 0.077 0.000 1.376 91 P CA -0.249 63.015 63.100 0.273 0.000 0.797 91 P CB 0.525 32.378 31.700 0.255 0.000 1.872 92 S N -1.165 114.543 115.700 0.014 0.000 2.568 92 S HA 0.451 4.921 4.470 0.000 0.000 0.293 92 S C 0.021 174.622 174.600 0.002 0.000 1.089 92 S CA -0.736 57.459 58.200 -0.008 0.000 0.945 92 S CB 1.011 64.184 63.200 -0.046 0.000 1.077 92 S HN 0.320 nan 8.310 nan 0.000 0.485 93 M N 2.789 122.390 119.600 0.002 0.000 2.188 93 M HA 0.188 4.668 4.480 0.000 0.000 0.354 93 M C -1.174 175.125 176.300 -0.002 0.000 1.342 93 M CA -0.180 55.123 55.300 0.004 0.000 1.117 93 M CB -0.219 32.383 32.600 0.004 0.000 1.670 93 M HN 0.567 nan 8.290 nan 0.000 0.466 94 D N 5.214 125.614 120.400 -0.000 0.000 2.338 94 D HA 0.114 4.754 4.640 0.000 0.000 0.255 94 D C 0.502 176.800 176.300 -0.003 0.000 1.237 94 D CA 0.068 54.066 54.000 -0.003 0.000 0.883 94 D CB 0.693 41.492 40.800 -0.001 0.000 1.087 94 D HN 0.356 nan 8.370 nan 0.000 0.485 95 K N 0.170 120.567 120.400 -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 0.191 56.476 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 -0.692 115.006 115.700 -0.003 0.000 2.511 96 S HA 0.125 4.595 4.470 0.000 0.000 0.214 96 S C 1.100 175.700 174.600 -0.001 0.000 0.997 96 S CA -0.152 58.047 58.200 -0.003 0.000 0.908 96 S CB 0.271 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 1.316 121.716 120.400 -0.000 0.000 2.447 97 K HA 0.359 4.679 4.320 0.000 0.000 0.205 97 K C 1.375 177.976 176.600 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 0.252 nan 8.250 nan 0.000 0.545 98 L N 2.409 123.632 121.223 0.000 0.000 2.081 98 L HA -0.116 4.224 4.340 0.000 0.000 0.212 98 L C 1.126 177.996 176.870 0.000 0.000 1.080 98 L CA 2.411 57.251 54.840 0.000 0.000 0.754 98 L CB -0.970 41.089 42.059 -0.000 0.000 0.893 98 L HN 0.224 nan 8.230 nan 0.000 0.433 99 T N -2.507 112.048 114.554 0.000 0.000 3.284 99 T HA 0.348 4.698 4.350 0.000 0.000 0.249 99 T C 0.221 174.922 174.700 0.001 0.000 0.944 99 T CA -0.511 61.589 62.100 0.000 0.000 0.919 99 T CB 0.048 68.916 68.868 -0.000 0.000 1.089 99 T HN 0.497 nan 8.240 nan 0.000 0.576 100 E N 0.397 120.598 120.200 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 0.839 30.541 29.700 0.002 0.000 1.448 100 E HN 0.042 nan 8.360 nan 0.000 0.462 101 N N 1.376 120.078 118.700 0.002 0.000 2.645 101 N HA 0.195 4.935 4.740 0.000 0.000 0.233 101 N C -1.115 174.397 175.510 0.003 0.000 1.058 101 N CA -0.190 52.861 53.050 0.002 0.000 0.942 101 N CB 0.858 39.346 38.487 0.002 0.000 1.210 101 N HN 0.434 nan 8.380 nan 0.000 0.512 102 T N -1.542 113.014 114.554 0.004 0.000 2.949 102 T HA 0.698 5.048 4.350 0.000 0.000 0.287 102 T C -0.563 174.141 174.700 0.007 0.000 1.034 102 T CA -0.903 61.201 62.100 0.006 0.000 1.018 102 T CB 1.422 70.294 68.868 0.007 0.000 1.135 102 T HN 0.139 nan 8.240 nan 0.000 0.532 103 L N 0.978 122.207 121.223 0.009 0.000 2.406 103 L HA 0.493 4.833 4.340 0.000 0.000 0.270 103 L C -0.748 176.130 176.870 0.014 0.000 0.982 103 L CA -0.305 54.541 54.840 0.009 0.000 0.843 103 L CB 1.726 43.789 42.059 0.008 0.000 1.225 103 L HN 0.806 nan 8.230 nan 0.000 0.412 104 Q N 4.822 124.632 119.800 0.016 0.000 2.282 104 Q HA 0.655 4.995 4.340 0.000 0.000 0.260 104 Q C -1.383 174.631 176.000 0.023 0.000 0.964 104 Q CA -0.729 55.089 55.803 0.024 0.000 0.880 104 Q CB 2.425 31.181 28.738 0.029 0.000 1.286 104 Q HN 0.639 nan 8.270 nan 0.000 0.445 105 L N 1.005 122.243 121.223 0.025 0.000 2.334 105 L HA 0.733 5.073 4.340 0.000 0.000 0.276 105 L C -0.322 176.556 176.870 0.012 0.000 1.014 105 L CA -0.944 53.905 54.840 0.015 0.000 0.815 105 L CB 1.680 43.743 42.059 0.007 0.000 1.268 105 L HN 0.598 nan 8.230 nan 0.000 0.428 106 A N 4.151 126.973 122.820 0.003 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 51.475 52.037 -0.012 0.000 0.858 106 A CB -0.112 18.898 19.000 0.016 0.000 1.118 106 A HN 0.484 nan 8.150 nan 0.000 0.482 107 I N 2.503 123.028 120.570 -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 0.849 62.100 61.300 -0.083 0.000 1.432 107 I CB -0.472 37.463 38.000 -0.109 0.000 1.359 107 I HN 0.424 nan 8.210 nan 0.000 0.571 108 I N 4.964 125.493 120.570 -0.069 0.000 2.646 108 I HA 0.322 4.492 4.170 0.000 0.000 0.299 108 I C 0.046 176.106 176.117 -0.094 0.000 1.036 108 I CA -0.514 60.734 61.300 -0.086 0.000 1.074 108 I CB 2.158 40.127 38.000 -0.051 0.000 1.258 108 I HN 0.416 nan 8.210 nan 0.000 0.430 109 S N 4.113 119.740 115.700 -0.122 0.000 2.478 109 S HA 0.527 4.997 4.470 0.000 0.000 0.312 109 S C -0.578 173.957 174.600 -0.108 0.000 1.094 109 S CA -0.653 57.490 58.200 -0.095 0.000 1.081 109 S CB 1.511 64.663 63.200 -0.080 0.000 1.007 109 S HN 0.568 nan 8.310 nan 0.000 0.475 110 R N 3.737 124.206 120.500 -0.052 0.000 2.439 110 R HA 0.707 5.047 4.340 0.000 0.000 0.310 110 R C -0.971 175.412 176.300 0.138 0.000 0.955 110 R CA -0.601 55.507 56.100 0.012 0.000 0.853 110 R CB 0.453 30.740 30.300 -0.021 0.000 1.171 110 R HN 0.783 nan 8.270 nan 0.000 0.449 111 I N -0.139 120.508 120.570 0.128 0.000 2.730 111 I HA 0.507 4.677 4.170 0.000 0.000 0.298 111 I C -0.901 175.111 176.117 -0.174 0.000 1.089 111 I CA -1.399 59.928 61.300 0.046 0.000 1.041 111 I CB 2.451 40.424 38.000 -0.045 0.000 1.235 111 I HN 0.473 nan 8.210 nan 0.000 0.423 112 K N 3.714 123.813 120.400 -0.502 0.000 2.436 112 K HA 0.344 4.664 4.320 0.000 0.000 0.275 112 K C -0.890 175.201 176.600 -0.847 0.000 0.999 112 K CA -0.293 55.345 56.287 -1.082 0.000 0.980 112 K CB 0.826 32.620 32.500 -1.177 0.000 0.919 112 K HN 0.483 nan 8.250 nan 0.000 0.484 113 L N 4.100 124.763 121.223 -0.934 0.000 2.415 113 L HA 0.301 4.641 4.340 0.000 0.000 0.268 113 L C -1.781 174.735 176.870 -0.591 0.000 0.984 113 L CA -0.407 54.057 54.840 -0.627 0.000 0.853 113 L CB 0.598 42.348 42.059 -0.515 0.000 1.215 113 L HN 0.473 nan 8.230 nan 0.000 0.419 114 Y N 4.316 124.524 120.300 -0.153 0.000 2.341 114 Y HA 0.268 4.818 4.550 0.000 0.000 0.340 114 Y C -0.583 175.379 175.900 0.103 0.000 0.997 114 Y CA -0.460 57.628 58.100 -0.021 0.000 1.149 114 Y CB 1.149 39.615 38.460 0.010 0.000 1.171 114 Y HN 0.566 nan 8.280 nan 0.000 0.494 115 Y N 5.501 125.943 120.300 0.236 0.000 2.632 115 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 115 Y C 0.237 176.267 175.900 0.217 0.000 1.237 115 Y CA -1.013 57.239 58.100 0.253 0.000 1.595 115 Y CB -0.111 38.531 38.460 0.303 0.000 1.508 115 Y HN 0.491 nan 8.280 nan 0.000 0.480 116 R N 7.235 127.699 120.500 -0.060 0.000 2.248 116 R HA 0.305 4.645 4.340 0.000 0.000 0.337 116 R C -2.705 173.407 176.300 -0.313 0.000 1.106 116 R CA -1.888 54.120 56.100 -0.153 0.000 0.959 116 R CB 0.374 30.661 30.300 -0.020 0.000 1.075 116 R HN 0.376 nan 8.270 nan 0.000 0.480 117 P HA -0.080 nan 4.420 nan 0.000 0.256 117 P C -0.811 176.381 177.300 -0.180 0.000 1.189 117 P CA 0.389 63.302 63.100 -0.311 0.000 0.808 117 P CB 0.767 32.351 31.700 -0.194 0.000 0.793 118 A N 4.209 126.939 122.820 -0.149 0.000 2.993 118 A HA 0.112 4.432 4.320 0.000 0.000 0.281 118 A C 1.033 178.583 177.584 -0.056 0.000 1.847 118 A CA 0.735 52.724 52.037 -0.081 0.000 1.470 118 A CB -1.008 17.951 19.000 -0.067 0.000 1.028 118 A HN 0.432 nan 8.150 nan 0.000 0.604 119 K N 0.500 120.868 120.400 -0.053 0.000 2.668 119 K HA 0.162 4.482 4.320 0.000 0.000 0.142 119 K C -0.821 175.757 176.600 -0.037 0.000 1.271 119 K CA 0.006 56.271 56.287 -0.036 0.000 1.123 119 K CB -0.644 31.836 32.500 -0.033 0.000 1.100 119 K HN 0.507 nan 8.250 nan 0.000 0.438 120 L N 0.944 122.142 121.223 -0.042 0.000 2.350 120 L HA 0.521 4.861 4.340 0.000 0.000 0.275 120 L C 1.452 178.329 176.870 0.011 0.000 1.099 120 L CA -0.163 54.653 54.840 -0.040 0.000 0.808 120 L CB 1.331 43.332 42.059 -0.097 0.000 1.149 120 L HN 0.177 nan 8.230 nan 0.000 0.442 121 A N 3.798 126.625 122.820 0.012 0.000 1.861 121 A HA -0.038 4.282 4.320 0.000 0.000 0.214 121 A C 0.783 178.401 177.584 0.058 0.000 1.322 121 A CA 0.298 52.351 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 0.590 nan 8.150 nan 0.000 0.471 122 L N 3.161 124.428 121.223 0.073 0.000 2.810 122 L HA 0.097 4.437 4.340 0.000 0.000 0.279 122 L C -2.055 174.900 176.870 0.140 0.000 1.144 122 L CA -1.339 53.557 54.840 0.094 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 -2.192 175.018 177.300 -0.150 0.000 1.200 123 P CA -1.134 61.975 63.100 0.015 0.000 0.772 123 P CB 0.088 31.784 31.700 -0.007 0.000 0.855 124 P HA -0.262 nan 4.420 nan 0.000 0.216 124 P C 0.970 177.996 177.300 -0.457 0.000 1.154 124 P CA 2.074 64.686 63.100 -0.813 0.000 0.865 124 P CB -0.303 31.071 31.700 -0.543 0.000 0.789 125 D N -0.119 120.147 120.400 -0.224 0.000 2.178 125 D HA -0.205 4.435 4.640 0.000 0.000 0.201 125 D C 1.890 178.130 176.300 -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 -0.524 119.216 119.800 -0.101 0.000 2.244 126 Q HA 0.382 4.722 4.340 0.000 0.000 0.239 126 Q C 0.858 176.823 176.000 -0.058 0.000 0.890 126 Q CA -0.075 55.695 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 0.423 nan 8.270 nan 0.000 0.447 127 A N -0.514 122.242 122.820 -0.107 0.000 1.963 127 A HA 0.239 4.559 4.320 0.000 0.000 0.207 127 A C 2.048 179.617 177.584 -0.026 0.000 1.243 127 A CA 0.765 52.750 52.037 -0.087 0.000 0.728 127 A CB -0.362 18.510 19.000 -0.215 0.000 0.895 127 A HN 0.481 nan 8.150 nan 0.000 0.467 128 A N 0.655 123.474 122.820 -0.001 0.000 2.024 128 A HA -0.155 4.165 4.320 0.000 0.000 0.220 128 A C 1.733 179.427 177.584 0.184 0.000 1.164 128 A CA 1.958 54.057 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 0.353 120.620 120.200 0.112 0.000 2.107 129 E HA -0.089 4.261 4.350 0.000 0.000 0.191 129 E C 1.440 178.106 176.600 0.110 0.000 0.982 129 E CA 0.956 57.434 56.400 0.130 0.000 0.809 129 E CB -0.121 29.619 29.700 0.068 0.000 0.756 129 E HN 0.324 nan 8.360 nan 0.000 0.459 130 K N 0.738 121.168 120.400 0.050 0.000 2.585 130 K HA -0.044 4.276 4.320 0.000 0.000 0.194 130 K C 0.208 176.792 176.600 -0.028 0.000 1.037 130 K CA 0.158 56.454 56.287 0.015 0.000 0.964 130 K CB -0.499 32.001 32.500 0.000 0.000 0.787 130 K HN 0.137 nan 8.250 nan 0.000 0.488 131 L N 2.142 123.342 121.223 -0.038 0.000 2.342 131 L HA 0.094 4.434 4.340 0.000 0.000 0.285 131 L C 0.120 176.852 176.870 -0.230 0.000 1.095 131 L CA 0.130 54.830 54.840 -0.232 0.000 0.843 131 L CB 0.126 41.938 42.059 -0.413 0.000 1.201 131 L HN -0.001 nan 8.230 nan 0.000 0.445 132 R N 3.440 123.780 120.500 -0.266 0.000 2.719 132 R HA 0.734 5.074 4.340 0.000 0.000 0.233 132 R C -0.836 175.237 176.300 -0.379 0.000 1.257 132 R CA -0.585 55.467 56.100 -0.079 0.000 1.109 132 R CB 0.770 31.066 30.300 -0.007 0.000 1.447 132 R HN 0.416 nan 8.270 nan 0.000 0.537 133 F N -1.237 118.696 119.950 -0.027 0.000 3.205 133 F HA 0.540 5.067 4.527 0.000 0.000 0.336 133 F C -0.325 175.466 175.800 -0.016 0.000 1.255 133 F CA -0.898 57.084 58.000 -0.030 0.000 0.998 133 F CB 1.034 40.022 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 0.245 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 -0.559 55.614 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 0.711 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 0.453 4.793 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 -0.135 55.997 56.100 0.054 0.000 0.901 135 R CB 1.534 31.841 30.300 0.011 0.000 1.039 135 R HN 0.182 nan 8.270 nan 0.000 0.456 136 S N 2.116 117.835 115.700 0.032 0.000 3.161 136 S HA 0.558 5.028 4.470 0.000 0.000 0.214 136 S C 0.854 175.464 174.600 0.016 0.000 1.105 136 S CA -0.241 57.972 58.200 0.022 0.000 1.369 136 S CB 0.518 63.732 63.200 0.023 0.000 0.959 136 S HN 0.761 nan 8.310 nan 0.000 0.572 137 A N 0.358 123.187 122.820 0.015 0.000 2.508 137 A HA 0.352 4.672 4.320 0.000 0.000 0.250 137 A C 0.633 178.225 177.584 0.013 0.000 1.208 137 A CA 0.406 52.449 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 -3.196 115.514 118.700 0.017 0.000 1.856 138 N HA 0.037 4.777 4.740 0.000 0.000 0.223 138 N C -0.446 175.077 175.510 0.022 0.000 1.438 138 N CA 0.616 53.677 53.050 0.018 0.000 0.693 138 N CB -0.105 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 0.986 116.701 115.700 0.025 0.000 2.327 139 S HA 0.304 4.774 4.470 0.000 0.000 0.203 139 S C -0.590 174.034 174.600 0.039 0.000 1.326 139 S CA -0.689 57.528 58.200 0.028 0.000 1.248 139 S CB 0.129 63.342 63.200 0.022 0.000 1.199 139 S HN 0.391 nan 8.310 nan 0.000 0.422 140 L N 2.573 123.827 121.223 0.051 0.000 2.455 140 L HA 0.253 4.593 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 0.677 55.565 54.840 0.080 0.000 0.869 140 L CB 0.631 42.747 42.059 0.095 0.000 1.130 140 L HN 0.225 nan 8.230 nan 0.000 0.474 141 T N 6.307 120.916 114.554 0.092 0.000 2.821 141 T HA 0.352 4.702 4.350 0.000 0.000 0.307 141 T C -0.119 174.576 174.700 -0.007 0.000 1.034 141 T CA -0.590 61.534 62.100 0.040 0.000 0.953 141 T CB 0.702 69.581 68.868 0.019 0.000 0.968 141 T HN 0.280 nan 8.240 nan 0.000 0.462 142 L N 4.342 125.525 121.223 -0.067 0.000 2.418 142 L HA 0.430 4.770 4.340 0.000 0.000 0.274 142 L C 0.091 176.803 176.870 -0.263 0.000 1.135 142 L CA -0.202 54.477 54.840 -0.269 0.000 0.870 142 L CB 0.069 42.007 42.059 -0.202 0.000 1.154 142 L HN 0.596 nan 8.230 nan 0.000 0.462 143 I N 4.433 124.780 120.570 -0.371 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 -0.377 60.776 61.300 -0.245 0.000 1.083 143 I CB 1.673 39.573 38.000 -0.166 0.000 1.245 143 I HN 0.601 nan 8.210 nan 0.000 0.434 144 N N 8.881 127.465 118.700 -0.193 0.000 2.483 144 N HA 0.583 5.323 4.740 0.000 0.000 0.267 144 N C -2.439 172.999 175.510 -0.120 0.000 0.998 144 N CA -1.991 50.961 53.050 -0.163 0.000 0.918 144 N CB 2.350 40.741 38.487 -0.159 0.000 1.215 144 N HN 0.381 nan 8.380 nan 0.000 0.500 145 P HA 0.073 nan 4.420 nan 0.000 0.261 145 P C -0.079 177.191 177.300 -0.050 0.000 1.268 145 P CA 0.188 63.248 63.100 -0.067 0.000 0.833 145 P CB 0.058 31.728 31.700 -0.050 0.000 1.231 146 T N -2.095 112.438 114.554 -0.035 0.000 2.874 146 T HA 0.317 4.667 4.350 0.000 0.000 0.281 146 T C -1.860 172.816 174.700 -0.041 0.000 0.994 146 T CA -1.951 60.161 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 -0.986 176.036 177.300 -0.463 0.000 1.357 147 P CA -0.065 62.852 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 -1.168 119.024 120.300 -0.181 0.000 2.468 148 Y HA 0.385 4.935 4.550 -0.000 0.000 0.342 148 Y C 0.466 176.205 175.900 -0.268 0.000 1.021 148 Y CA -1.340 56.628 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 2.975 123.130 120.300 -0.242 0.000 2.584 149 Y HA 0.220 4.770 4.550 0.000 0.000 0.351 149 Y C -0.101 175.706 175.900 -0.155 0.000 1.030 149 Y CA -0.117 57.865 58.100 -0.198 0.000 1.332 149 Y CB 0.033 38.366 38.460 -0.211 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 0.028 0.000 2.325 150 L HA 0.173 4.513 4.340 0.000 0.000 0.284 150 L C 0.394 177.300 176.870 0.059 0.000 1.089 150 L CA -0.168 54.678 54.840 0.012 0.000 0.836 150 L CB 0.247 42.281 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 0.422 175.178 174.700 0.093 0.000 1.157 151 T CA -0.347 61.818 62.100 0.108 0.000 1.090 151 T CB -0.161 68.781 68.868 0.122 0.000 1.112 151 T HN 0.205 nan 8.240 nan 0.000 0.779 152 V N 3.570 123.529 119.914 0.075 0.000 2.529 152 V HA 0.331 4.451 4.120 0.000 0.000 0.292 152 V C 0.871 177.031 176.094 0.111 0.000 1.028 152 V CA 0.121 62.473 62.300 0.087 0.000 1.074 152 V CB 0.931 32.765 31.823 0.019 0.000 0.958 152 V HN 0.778 nan 8.190 nan 0.000 0.481 153 T N 2.844 117.481 114.554 0.139 0.000 2.865 153 T HA 0.419 4.769 4.350 0.000 0.000 0.294 153 T C -0.048 174.730 174.700 0.130 0.000 1.119 153 T CA -0.389 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 0.868 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 1.637 122.935 121.223 0.125 0.000 2.416 155 L HA 0.184 4.524 4.340 0.000 0.000 0.272 155 L C -0.041 176.884 176.870 0.092 0.000 1.161 155 L CA 0.372 55.301 54.840 0.147 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 3.826 122.571 118.700 0.075 0.000 2.336 156 N HA 0.357 5.097 4.740 0.000 0.000 0.290 156 N C -0.560 174.951 175.510 0.002 0.000 1.058 156 N CA -0.230 52.840 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 0.693 123.510 122.820 -0.004 0.000 2.324 157 A HA 0.446 4.766 4.320 0.000 0.000 0.240 157 A C 1.438 179.003 177.584 -0.031 0.000 1.347 157 A CA 0.936 52.958 52.037 -0.026 0.000 1.036 157 A CB -1.122 17.871 19.000 -0.012 0.000 0.917 157 A HN 1.027 nan 8.150 nan 0.000 0.519 158 G N -0.826 107.956 108.800 -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 1.312 176.203 174.900 -0.016 0.000 1.411 158 G CA 0.881 45.964 45.100 -0.028 0.000 0.917 158 G HN 1.381 nan 8.290 nan 0.000 0.570 159 T N -1.990 112.557 114.554 -0.011 0.000 2.987 159 T HA 0.452 4.802 4.350 0.000 0.000 0.248 159 T C 0.967 175.667 174.700 0.001 0.000 0.997 159 T CA 1.075 63.172 62.100 -0.005 0.000 1.013 159 T CB 0.395 69.259 68.868 -0.005 0.000 1.077 159 T HN 0.627 nan 8.240 nan 0.000 0.483 160 R N 2.840 123.340 120.500 0.001 0.000 2.242 160 R HA 0.508 4.848 4.340 0.000 0.000 0.334 160 R C -0.559 175.749 176.300 0.013 0.000 1.071 160 R CA -0.915 55.188 56.100 0.006 0.000 0.922 160 R CB -0.106 30.197 30.300 0.005 0.000 1.023 160 R HN 0.227 nan 8.270 nan 0.000 0.458 161 V N 7.062 126.986 119.914 0.017 0.000 2.572 161 V HA 0.210 4.330 4.120 0.000 0.000 0.291 161 V C 0.193 176.305 176.094 0.030 0.000 1.039 161 V CA 0.021 62.336 62.300 0.025 0.000 1.055 161 V CB 0.352 32.189 31.823 0.024 0.000 0.969 161 V HN 0.780 nan 8.190 nan 0.000 0.482 162 L N 4.508 125.755 121.223 0.040 0.000 2.793 162 L HA 0.664 5.004 4.340 0.000 0.000 0.242 162 L C 0.071 176.970 176.870 0.048 0.000 1.315 162 L CA -0.826 54.040 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 -0.010 120.221 120.200 0.052 0.000 2.227 163 E HA 0.236 4.586 4.350 0.000 0.000 0.268 163 E C -0.923 175.715 176.600 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 31.027 29.700 0.042 0.000 1.191 163 E HN 0.379 nan 8.360 nan 0.000 0.411 164 N N 0.919 119.657 118.700 0.064 0.000 2.237 164 N HA 0.163 4.903 4.740 0.000 0.000 0.222 164 N C -0.658 174.896 175.510 0.072 0.000 1.311 164 N CA 0.797 53.892 53.050 0.074 0.000 0.880 164 N CB 0.656 39.188 38.487 0.075 0.000 1.106 164 N HN 0.523 nan 8.380 nan 0.000 0.435 165 A N -0.289 122.577 122.820 0.078 0.000 2.608 165 A HA 0.523 4.843 4.320 0.000 0.000 0.292 165 A C -1.610 176.028 177.584 0.090 0.000 1.066 165 A CA -0.596 51.485 52.037 0.074 0.000 0.676 165 A CB 1.145 20.175 19.000 0.050 0.000 1.277 165 A HN 0.436 nan 8.150 nan 0.000 0.413 166 L N 1.886 123.175 121.223 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 0.165 0.000 1.132 166 L CA -0.267 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 6.175 126.134 119.914 0.076 0.000 2.450 167 V HA 0.217 4.337 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 -0.952 61.347 62.300 -0.002 0.000 1.062 167 V CB -0.112 31.654 31.823 -0.095 0.000 0.979 167 V HN 0.587 nan 8.190 nan 0.000 0.477 168 P HA 0.219 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 -1.946 60.827 63.100 -0.544 0.000 0.791 168 P CB 0.002 31.541 31.700 -0.269 0.000 0.978 169 P HA 0.119 nan 4.420 nan 0.000 0.267 169 P C 0.340 177.483 177.300 -0.261 0.000 1.209 169 P CA 0.682 63.526 63.100 -0.427 0.000 0.763 169 P CB -0.248 31.193 31.700 -0.431 0.000 0.816 170 M N 0.536 120.028 119.600 -0.180 0.000 2.576 170 M HA -0.204 4.276 4.480 0.000 0.000 0.200 170 M C 0.559 176.787 176.300 -0.119 0.000 0.487 170 M CA 1.023 56.248 55.300 -0.125 0.000 0.553 170 M CB -1.947 30.591 32.600 -0.104 0.000 2.042 170 M HN 0.575 nan 8.290 nan 0.000 0.758 171 G N 0.172 108.888 108.800 -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 -1.009 173.827 174.900 -0.106 0.000 1.349 171 G CA -0.267 44.766 45.100 -0.112 0.000 0.953 171 G HN 0.462 nan 8.290 nan 0.000 0.559 172 E N -1.692 118.459 120.200 -0.081 0.000 2.430 172 E HA 0.698 5.048 4.350 0.000 0.000 0.279 172 E C -1.740 174.830 176.600 -0.050 0.000 1.003 172 E CA -1.013 55.337 56.400 -0.082 0.000 0.801 172 E CB 1.938 31.593 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 -1.024 173.570 174.600 -0.009 0.000 1.157 173 S CA -0.872 57.318 58.200 -0.016 0.000 0.938 173 S CB 1.747 64.948 63.200 0.002 0.000 1.087 173 S HN 0.629 nan 8.310 nan 0.000 0.474 174 T N -0.012 114.547 114.554 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 -0.589 61.524 62.100 0.022 0.000 1.019 174 T CB 0.590 69.470 68.868 0.021 0.000 0.923 174 T HN 0.288 nan 8.240 nan 0.000 0.468 175 V N 3.216 123.157 119.914 0.045 0.000 2.630 175 V HA 0.412 4.532 4.120 0.000 0.000 0.305 175 V C 0.154 176.275 176.094 0.044 0.000 1.046 175 V CA -1.342 60.986 62.300 0.047 0.000 0.934 175 V CB 1.514 33.374 31.823 0.061 0.000 1.003 175 V HN 0.822 nan 8.190 nan 0.000 0.451 176 K N 3.466 123.887 120.400 0.036 0.000 2.366 176 K HA 0.098 4.418 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 56.446 56.287 0.030 0.000 1.087 176 K CB -0.441 32.074 32.500 0.025 0.000 0.901 176 K HN 0.423 nan 8.250 nan 0.000 0.463 177 L N 7.033 128.274 121.223 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 -1.931 52.925 54.840 0.027 0.000 0.863 177 L CB 0.626 42.701 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 0.830 178.136 177.300 0.010 0.000 1.145 178 P CA 1.226 64.334 63.100 0.013 0.000 0.795 178 P CB 0.343 32.050 31.700 0.013 0.000 0.775 179 S N -1.391 114.314 115.700 0.008 0.000 3.018 179 S HA -0.126 4.344 4.470 0.000 0.000 0.274 179 S C 0.159 174.761 174.600 0.003 0.000 1.300 179 S CA 1.129 59.333 58.200 0.006 0.000 1.179 179 S CB -2.143 61.061 63.200 0.006 0.000 1.427 179 S HN 0.232 nan 8.310 nan 0.000 0.668 180 D N 1.321 121.723 120.400 0.003 0.000 2.738 180 D HA 0.633 5.273 4.640 0.000 0.000 0.246 180 D C 0.996 177.295 176.300 -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 0.596 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 0.551 4.871 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 -0.377 18.618 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 -0.029 0.000 1.216 182 G CA 0.924 46.011 45.100 -0.022 0.000 1.074 182 G HN 1.817 nan 8.290 nan 0.000 0.300 183 S N -0.927 114.746 115.700 -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 0.889 59.052 58.200 -0.061 0.000 0.954 183 S CB -1.074 62.102 63.200 -0.039 0.000 0.400 183 S HN 0.818 nan 8.310 nan 0.000 0.800 184 N N 2.943 121.603 118.700 -0.067 0.000 2.683 184 N HA 0.200 4.940 4.740 0.000 0.000 0.256 184 N C 0.041 175.496 175.510 -0.093 0.000 1.270 184 N CA 0.076 53.086 53.050 -0.067 0.000 0.954 184 N CB -0.671 37.790 38.487 -0.045 0.000 1.289 184 N HN 0.534 nan 8.380 nan 0.000 0.508 185 I N 0.849 121.323 120.570 -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 -0.122 0.000 1.220 185 I CA 0.474 61.634 61.300 -0.233 0.000 1.441 185 I CB -0.098 37.533 38.000 -0.614 0.000 1.336 185 I HN 0.337 nan 8.210 nan 0.000 0.565 186 T N 3.739 118.281 114.554 -0.019 0.000 2.906 186 T HA 0.768 5.118 4.350 0.000 0.000 0.295 186 T C -0.848 173.963 174.700 0.185 0.000 1.061 186 T CA -0.827 61.283 62.100 0.018 0.000 1.000 186 T CB 2.143 70.993 68.868 -0.030 0.000 1.103 186 T HN 0.588 nan 8.240 nan 0.000 0.486 187 Y N -1.474 118.858 120.300 0.054 0.000 2.620 187 Y HA 0.775 5.325 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 56.685 58.100 0.089 0.000 1.076 187 Y CB 1.273 39.839 38.460 0.177 0.000 1.336 187 Y HN 0.843 nan 8.280 nan 0.000 0.459 188 R N 1.118 121.747 120.500 0.216 0.000 2.750 188 R HA 0.781 5.121 4.340 0.000 0.000 0.281 188 R C -0.854 175.564 176.300 0.197 0.000 0.972 188 R CA -0.704 55.473 56.100 0.129 0.000 0.912 188 R CB 2.463 32.803 30.300 0.067 0.000 1.187 188 R HN 0.987 nan 8.270 nan 0.000 0.464 189 T N -1.538 113.109 114.554 0.155 0.000 2.883 189 T HA 0.652 5.002 4.350 0.000 0.000 0.284 189 T C -0.160 174.594 174.700 0.089 0.000 1.041 189 T CA -0.802 61.377 62.100 0.133 0.000 1.007 189 T CB 1.121 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 2.976 123.593 120.570 0.078 0.000 2.382 190 I HA 0.340 4.510 4.170 0.000 0.000 0.286 190 I C 0.091 176.236 176.117 0.047 0.000 1.002 190 I CA -1.062 60.278 61.300 0.068 0.000 1.135 190 I CB 1.415 39.460 38.000 0.075 0.000 1.288 190 I HN 0.814 nan 8.210 nan 0.000 0.448 191 N N 3.702 122.425 118.700 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 -0.065 0.000 1.288 191 N CA -0.325 52.718 53.050 -0.011 0.000 0.949 191 N CB 0.343 38.847 38.487 0.028 0.000 1.108 191 N HN 0.352 nan 8.380 nan 0.000 0.542 192 D N -1.890 118.367 120.400 -0.239 0.000 2.218 192 D HA -0.128 4.512 4.640 0.000 0.000 0.204 192 D C 0.763 176.804 176.300 -0.432 0.000 0.976 192 D CA 1.426 55.191 54.000 -0.392 0.000 0.853 192 D CB -0.368 40.054 40.800 -0.629 0.000 0.939 192 D HN 0.575 nan 8.370 nan 0.000 0.481 193 Y N -0.860 119.451 120.300 0.018 0.000 2.457 193 Y HA 0.377 4.927 4.550 -0.000 0.000 0.263 193 Y C 1.645 177.553 175.900 0.015 0.000 1.164 193 Y CA -0.009 58.098 58.100 0.013 0.000 1.274 193 Y CB 0.395 38.858 38.460 0.005 0.000 1.097 193 Y HN -0.035 nan 8.280 nan 0.000 0.523 194 G N 0.548 109.416 108.800 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 -0.219 174.739 174.900 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 0.044 122.933 122.820 0.116 0.000 2.331 195 A HA 0.811 5.131 4.320 0.000 0.000 0.320 195 A C 0.360 177.990 177.584 0.076 0.000 1.138 195 A CA -0.680 51.413 52.037 0.095 0.000 0.790 195 A CB 1.035 20.102 19.000 0.111 0.000 1.206 195 A HN 0.849 nan 8.150 nan 0.000 0.470 196 L N 3.041 124.299 121.223 0.058 0.000 2.562 196 L HA 0.128 4.468 4.340 0.000 0.000 0.271 196 L C 1.424 178.320 176.870 0.043 0.000 1.167 196 L CA -0.099 54.772 54.840 0.052 0.000 0.917 196 L CB 0.297 42.382 42.059 0.042 0.000 1.187 196 L HN 0.955 nan 8.230 nan 0.000 0.482 197 T N 2.329 116.911 114.554 0.046 0.000 2.766 197 T HA 0.272 4.622 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 -1.511 60.608 62.100 0.031 0.000 1.018 197 T CB 0.611 69.501 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 -0.408 176.846 177.300 -0.076 0.000 1.205 198 P CA -0.392 62.687 63.100 -0.034 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 0.119 4.439 4.320 0.000 0.000 0.282 199 K C 0.296 176.775 176.600 -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 1.507 120.873 119.600 -0.391 0.000 2.861 200 M HA 0.423 4.903 4.480 0.000 0.000 0.294 200 M C -0.454 175.593 176.300 -0.421 0.000 1.185 200 M CA -1.062 53.998 55.300 -0.400 0.000 0.809 200 M CB 1.548 33.881 32.600 -0.444 0.000 1.722 200 M HN 0.241 nan 8.290 nan 0.000 0.496 201 T N 0.500 114.926 114.554 -0.214 0.000 2.925 201 T HA 0.549 4.899 4.350 0.000 0.000 0.285 201 T C 0.160 174.939 174.700 0.132 0.000 1.021 201 T CA -0.570 61.486 62.100 -0.074 0.000 1.042 201 T CB 1.493 70.339 68.868 -0.037 0.000 1.037 201 T HN 0.808 nan 8.240 nan 0.000 0.481 202 G N 0.884 109.713 108.800 0.049 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 -0.086 174.830 174.900 0.025 0.000 1.213 202 G CA -0.378 44.636 45.100 -0.143 0.000 0.955 202 G HN 0.634 nan 8.290 nan 0.000 0.454 203 V N 5.355 125.484 119.914 0.357 0.000 2.125 203 V HA 0.093 4.213 4.120 0.000 0.000 0.263 203 V C 0.467 176.737 176.094 0.292 0.000 1.365 203 V CA -0.660 61.793 62.300 0.254 0.000 1.276 203 V CB -0.376 31.582 31.823 0.225 0.000 1.350 203 V HN 0.688 nan 8.190 nan 0.000 0.487 204 M N 3.160 122.884 119.600 0.207 0.000 2.255 204 M HA 0.065 4.545 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 0.196 0.000 0.962 204 M CB -0.358 32.298 32.600 0.094 0.000 1.877 204 M HN 0.774 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