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_C 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 0.000 174.861 174.900 -0.065 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 V N 1.289 121.088 119.914 -0.192 0.000 2.398 2 V HA 0.858 4.978 4.120 -0.000 0.000 0.286 2 V C 0.472 176.499 176.094 -0.112 0.000 1.026 2 V CA -0.112 62.075 62.300 -0.188 0.000 0.868 2 V CB 1.370 32.978 31.823 -0.357 0.000 0.982 2 V HN 1.176 nan 8.190 nan 0.000 0.443 3 A N 5.556 128.342 122.820 -0.058 0.000 2.414 3 A HA 0.853 5.173 4.320 -0.000 0.000 0.306 3 A C -0.846 176.727 177.584 -0.019 0.000 1.054 3 A CA -0.671 51.344 52.037 -0.036 0.000 0.724 3 A CB 1.194 20.182 19.000 -0.019 0.000 1.267 3 A HN 0.757 nan 8.150 nan 0.000 0.418 4 L N 1.527 122.738 121.223 -0.020 0.000 2.418 4 L HA 0.400 4.739 4.340 -0.000 0.000 0.265 4 L C 1.570 178.440 176.870 -0.000 0.000 1.143 4 L CA -0.119 54.715 54.840 -0.010 0.000 0.809 4 L CB 1.108 43.154 42.059 -0.021 0.000 1.124 4 L HN 0.950 nan 8.230 nan 0.000 0.456 5 G N 0.998 109.802 108.800 0.007 0.000 2.920 5 G HA2 0.384 4.344 3.960 -0.000 0.000 0.208 5 G HA3 0.384 4.344 3.960 -0.000 0.000 0.208 5 G C 0.288 175.197 174.900 0.014 0.000 1.159 5 G CA 0.641 45.748 45.100 0.012 0.000 0.784 5 G HN 0.681 nan 8.290 nan 0.000 0.535 6 A N -1.038 121.786 122.820 0.008 0.000 2.587 6 A HA 0.636 4.956 4.320 -0.000 0.000 0.293 6 A C 0.550 178.133 177.584 -0.002 0.000 1.087 6 A CA 0.283 52.326 52.037 0.010 0.000 0.692 6 A CB 0.755 19.759 19.000 0.007 0.000 1.291 6 A HN 0.373 nan 8.150 nan 0.000 0.407 7 T N -1.576 112.980 114.554 0.003 0.000 3.145 7 T HA 0.453 4.803 4.350 -0.000 0.000 0.255 7 T C 0.358 175.040 174.700 -0.029 0.000 1.039 7 T CA 0.292 62.390 62.100 -0.003 0.000 0.928 7 T CB -0.522 68.355 68.868 0.016 0.000 1.029 7 T HN 1.273 nan 8.240 nan 0.000 0.554 8 R N -1.070 119.401 120.500 -0.049 0.000 2.829 8 R HA 0.569 4.909 4.340 -0.000 0.000 0.283 8 R C -2.679 173.567 176.300 -0.090 0.000 1.013 8 R CA -0.764 55.273 56.100 -0.104 0.000 0.848 8 R CB 0.741 30.991 30.300 -0.084 0.000 1.291 8 R HN 0.041 nan 8.270 nan 0.000 0.496 9 V N 1.871 121.707 119.914 -0.130 0.000 2.808 9 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 9 V C -0.633 175.429 176.094 -0.053 0.000 1.099 9 V CA -0.947 61.302 62.300 -0.084 0.000 0.920 9 V CB 2.184 33.953 31.823 -0.091 0.000 1.014 9 V HN 0.558 nan 8.190 nan 0.000 0.425 10 I N 4.012 124.575 120.570 -0.012 0.000 2.330 10 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 10 I C -0.826 175.299 176.117 0.014 0.000 1.001 10 I CA -0.533 60.788 61.300 0.035 0.000 1.193 10 I CB 1.179 39.180 38.000 0.001 0.000 1.345 10 I HN 0.667 nan 8.210 nan 0.000 0.461 11 Y N 8.786 129.048 120.300 -0.063 0.000 2.434 11 Y HA 0.397 4.947 4.550 -0.000 0.000 0.341 11 Y C -2.167 173.684 175.900 -0.081 0.000 0.965 11 Y CA -2.208 55.859 58.100 -0.054 0.000 1.205 11 Y CB 1.274 39.697 38.460 -0.062 0.000 1.121 11 Y HN 0.394 nan 8.280 nan 0.000 0.507 12 P HA 0.124 nan 4.420 nan 0.000 0.276 12 P C -0.925 176.296 177.300 -0.133 0.000 1.264 12 P CA -0.046 62.955 63.100 -0.167 0.000 0.769 12 P CB 0.719 32.319 31.700 -0.167 0.000 0.840 13 A N 3.941 126.619 122.820 -0.237 0.000 2.566 13 A HA 0.395 4.715 4.320 -0.000 0.000 0.245 13 A C 1.590 179.175 177.584 0.002 0.000 1.056 13 A CA 1.170 53.091 52.037 -0.193 0.000 0.757 13 A CB -1.256 17.531 19.000 -0.356 0.000 0.979 13 A HN 0.823 nan 8.150 nan 0.000 0.508 14 G N 1.044 109.920 108.800 0.127 0.000 2.424 14 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.207 14 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.207 14 G C 0.285 175.228 174.900 0.071 0.000 1.061 14 G CA 0.032 45.183 45.100 0.084 0.000 0.657 14 G HN 0.911 nan 8.290 nan 0.000 0.508 15 Q N 1.118 120.920 119.800 0.002 0.000 2.310 15 Q HA 0.096 4.436 4.340 -0.000 0.000 0.315 15 Q C 1.272 177.295 176.000 0.039 0.000 1.081 15 Q CA 0.929 56.691 55.803 -0.069 0.000 0.981 15 Q CB 1.095 29.658 28.738 -0.291 0.000 1.184 15 Q HN 0.655 nan 8.270 nan 0.000 0.389 16 K N 1.870 122.291 120.400 0.035 0.000 2.217 16 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 16 K C 0.143 176.829 176.600 0.143 0.000 1.051 16 K CA 1.195 57.535 56.287 0.088 0.000 0.952 16 K CB 0.434 32.962 32.500 0.048 0.000 0.736 16 K HN 0.736 nan 8.250 nan 0.000 0.453 17 Q N -1.520 118.319 119.800 0.065 0.000 2.617 17 Q HA 0.343 4.683 4.340 -0.000 0.000 0.270 17 Q C -1.608 174.357 176.000 -0.058 0.000 0.967 17 Q CA -1.004 54.863 55.803 0.108 0.000 0.887 17 Q CB 1.636 30.437 28.738 0.106 0.000 1.516 17 Q HN -0.145 nan 8.270 nan 0.000 0.395 18 V N 1.679 121.585 119.914 -0.013 0.000 2.815 18 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 18 V C -0.649 175.457 176.094 0.020 0.000 1.064 18 V CA -0.589 61.662 62.300 -0.083 0.000 0.952 18 V CB 1.837 33.560 31.823 -0.166 0.000 1.020 18 V HN 0.850 nan 8.190 nan 0.000 0.439 19 Q N 2.888 122.686 119.800 -0.004 0.000 2.377 19 Q HA 0.859 5.199 4.340 -0.000 0.000 0.271 19 Q C -1.582 174.422 176.000 0.007 0.000 1.077 19 Q CA -0.879 54.930 55.803 0.010 0.000 0.820 19 Q CB 2.952 31.690 28.738 -0.000 0.000 1.347 19 Q HN 0.500 nan 8.270 nan 0.000 0.444 20 L N 0.914 122.145 121.223 0.014 0.000 2.370 20 L HA 0.848 5.188 4.340 -0.000 0.000 0.266 20 L C -1.494 175.387 176.870 0.018 0.000 1.002 20 L CA -0.537 54.310 54.840 0.012 0.000 0.818 20 L CB 2.226 44.291 42.059 0.009 0.000 1.325 20 L HN 0.924 nan 8.230 nan 0.000 0.418 21 A N 3.678 126.509 122.820 0.018 0.000 2.303 21 A HA 0.818 5.138 4.320 -0.000 0.000 0.317 21 A C -1.214 176.392 177.584 0.035 0.000 1.149 21 A CA -0.468 51.584 52.037 0.024 0.000 0.822 21 A CB 1.096 20.107 19.000 0.019 0.000 1.131 21 A HN 0.629 nan 8.150 nan 0.000 0.493 22 V N 0.603 120.550 119.914 0.056 0.000 2.709 22 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 22 V C -0.059 176.075 176.094 0.067 0.000 1.062 22 V CA -0.398 61.942 62.300 0.067 0.000 0.901 22 V CB 1.650 33.551 31.823 0.130 0.000 1.003 22 V HN 1.054 nan 8.190 nan 0.000 0.425 23 T N 1.996 116.576 114.554 0.044 0.000 2.916 23 T HA 0.508 4.858 4.350 -0.000 0.000 0.298 23 T C -1.205 173.515 174.700 0.034 0.000 1.031 23 T CA -0.509 61.618 62.100 0.046 0.000 0.993 23 T CB 1.601 70.489 68.868 0.033 0.000 1.045 23 T HN 0.798 nan 8.240 nan 0.000 0.454 24 N N 3.705 122.440 118.700 0.058 0.000 2.469 24 N HA 0.375 5.115 4.740 -0.000 0.000 0.253 24 N C 0.539 176.096 175.510 0.078 0.000 0.970 24 N CA -0.508 52.584 53.050 0.070 0.000 0.940 24 N CB 1.056 39.625 38.487 0.137 0.000 1.128 24 N HN 0.588 nan 8.380 nan 0.000 0.503 25 N N 1.619 120.358 118.700 0.064 0.000 2.092 25 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 25 N C -0.671 174.884 175.510 0.075 0.000 1.040 25 N CA 0.916 54.001 53.050 0.059 0.000 0.845 25 N CB -0.294 38.219 38.487 0.044 0.000 1.017 25 N HN 0.616 nan 8.380 nan 0.000 0.426 26 D N 1.979 122.444 120.400 0.108 0.000 2.950 26 D HA -0.084 4.556 4.640 -0.000 0.000 0.265 26 D C 0.668 177.013 176.300 0.074 0.000 1.405 26 D CA 0.412 54.475 54.000 0.105 0.000 0.998 26 D CB -0.137 40.765 40.800 0.169 0.000 1.154 26 D HN 0.320 nan 8.370 nan 0.000 0.586 27 E N 1.624 121.853 120.200 0.049 0.000 2.284 27 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 27 E C 0.194 176.808 176.600 0.023 0.000 1.008 27 E CA 0.885 57.306 56.400 0.035 0.000 0.829 27 E CB -0.136 29.579 29.700 0.025 0.000 0.744 27 E HN 0.648 nan 8.360 nan 0.000 0.491 28 N N -0.876 117.833 118.700 0.014 0.000 2.664 28 N HA 0.219 4.959 4.740 -0.000 0.000 0.268 28 N C -1.658 173.824 175.510 -0.047 0.000 1.222 28 N CA -0.487 52.557 53.050 -0.011 0.000 0.805 28 N CB 1.438 39.919 38.487 -0.010 0.000 1.399 28 N HN -0.016 nan 8.380 nan 0.000 0.547 29 S N -0.045 115.601 115.700 -0.089 0.000 2.677 29 S HA 0.060 4.530 4.470 -0.000 0.000 0.328 29 S C -0.782 173.627 174.600 -0.317 0.000 0.762 29 S CA -0.812 57.257 58.200 -0.219 0.000 0.740 29 S CB 0.269 63.306 63.200 -0.271 0.000 1.010 29 S HN 0.359 nan 8.310 nan 0.000 0.528 30 T N 3.380 117.766 114.554 -0.279 0.000 2.828 30 T HA 0.609 4.959 4.350 -0.000 0.000 0.290 30 T C -0.802 173.673 174.700 -0.375 0.000 1.019 30 T CA 0.045 62.025 62.100 -0.200 0.000 1.031 30 T CB 0.187 69.001 68.868 -0.091 0.000 1.001 30 T HN 0.619 nan 8.240 nan 0.000 0.531 31 Y N -0.381 119.905 120.300 -0.024 0.000 2.562 31 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 31 Y C -0.530 175.310 175.900 -0.100 0.000 1.045 31 Y CA -1.166 56.902 58.100 -0.053 0.000 1.028 31 Y CB 1.698 40.124 38.460 -0.057 0.000 1.297 31 Y HN 0.345 nan 8.280 nan 0.000 0.463 32 L N 4.392 125.666 121.223 0.086 0.000 2.287 32 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 32 L C -1.057 175.713 176.870 -0.166 0.000 1.022 32 L CA -0.754 54.048 54.840 -0.064 0.000 0.814 32 L CB 0.809 42.856 42.059 -0.019 0.000 1.217 32 L HN 0.431 nan 8.230 nan 0.000 0.420 33 I N 3.816 124.103 120.570 -0.471 0.000 2.315 33 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 33 I C -0.037 175.893 176.117 -0.311 0.000 1.006 33 I CA -0.082 60.895 61.300 -0.538 0.000 1.265 33 I CB 1.238 38.531 38.000 -1.177 0.000 1.387 33 I HN 0.679 nan 8.210 nan 0.000 0.475 34 Q N 4.407 124.171 119.800 -0.060 0.000 2.309 34 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 34 Q C -1.284 174.861 176.000 0.242 0.000 1.023 34 Q CA -0.299 55.571 55.803 0.112 0.000 0.758 34 Q CB 1.750 30.573 28.738 0.142 0.000 1.247 34 Q HN 0.743 nan 8.270 nan 0.000 0.455 35 S N 2.936 118.795 115.700 0.264 0.000 2.568 35 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 35 S C -1.340 173.494 174.600 0.390 0.000 1.082 35 S CA -0.684 57.648 58.200 0.221 0.000 1.009 35 S CB 0.939 64.212 63.200 0.122 0.000 1.069 35 S HN 0.669 nan 8.310 nan 0.000 0.500 36 W N -0.451 120.888 121.300 0.065 0.000 2.937 36 W HA 0.761 5.421 4.660 -0.000 0.000 0.360 36 W C -2.637 173.937 176.519 0.091 0.000 1.215 36 W CA -1.042 56.348 57.345 0.074 0.000 1.183 36 W CB 0.423 29.921 29.460 0.062 0.000 1.458 36 W HN 0.428 nan 8.180 nan 0.000 0.574 37 V N 2.001 122.079 119.914 0.274 0.000 2.525 37 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 37 V C -0.477 175.851 176.094 0.391 0.000 1.034 37 V CA -0.836 61.577 62.300 0.187 0.000 0.863 37 V CB 1.283 33.207 31.823 0.169 0.000 0.999 37 V HN 0.617 nan 8.190 nan 0.000 0.423 38 E N 2.836 123.259 120.200 0.372 0.000 2.227 38 E HA 0.423 4.773 4.350 -0.000 0.000 0.268 38 E C -0.522 176.296 176.600 0.364 0.000 0.990 38 E CA -0.750 55.879 56.400 0.382 0.000 0.856 38 E CB 1.437 31.344 29.700 0.344 0.000 1.159 38 E HN 0.841 nan 8.360 nan 0.000 0.401 39 N N 0.224 119.057 118.700 0.222 0.000 2.418 39 N HA 0.164 4.904 4.740 -0.000 0.000 0.283 39 N C 0.641 176.119 175.510 -0.052 0.000 1.267 39 N CA 0.026 53.015 53.050 -0.101 0.000 0.975 39 N CB 0.073 38.467 38.487 -0.156 0.000 1.167 39 N HN 0.453 nan 8.380 nan 0.000 0.581 40 A N -0.633 122.038 122.820 -0.248 0.000 1.948 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 40 A C 1.266 178.885 177.584 0.059 0.000 1.177 40 A CA 1.827 53.853 52.037 -0.019 0.000 0.636 40 A CB -0.857 18.088 19.000 -0.092 0.000 0.815 40 A HN 0.744 nan 8.150 nan 0.000 0.449 41 D N -1.449 118.953 120.400 0.004 0.000 2.363 41 D HA 0.218 4.858 4.640 -0.000 0.000 0.226 41 D C 1.404 177.710 176.300 0.010 0.000 1.020 41 D CA 1.097 55.103 54.000 0.010 0.000 0.892 41 D CB 0.012 40.814 40.800 0.002 0.000 0.900 41 D HN 0.657 nan 8.370 nan 0.000 0.531 42 G N 0.966 109.787 108.800 0.034 0.000 2.176 42 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 42 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 42 G C 0.474 175.417 174.900 0.071 0.000 0.979 42 G CA 0.437 45.554 45.100 0.029 0.000 0.641 42 G HN 0.437 nan 8.290 nan 0.000 0.530 43 V N -0.686 119.271 119.914 0.071 0.000 2.567 43 V HA 0.774 4.894 4.120 -0.000 0.000 0.289 43 V C 0.491 176.659 176.094 0.124 0.000 1.049 43 V CA -0.827 61.517 62.300 0.074 0.000 0.969 43 V CB 1.235 33.083 31.823 0.043 0.000 0.995 43 V HN 0.215 nan 8.190 nan 0.000 0.471 44 K N 4.925 125.391 120.400 0.110 0.000 2.083 44 K HA 0.234 4.554 4.320 -0.000 0.000 0.246 44 K C -0.262 176.406 176.600 0.112 0.000 1.160 44 K CA -0.061 56.312 56.287 0.144 0.000 1.060 44 K CB -0.582 31.948 32.500 0.049 0.000 1.417 44 K HN 0.968 nan 8.250 nan 0.000 0.329 45 D N -0.672 119.813 120.400 0.142 0.000 2.478 45 D HA 0.173 4.813 4.640 -0.000 0.000 0.269 45 D C 0.982 177.347 176.300 0.107 0.000 1.232 45 D CA -0.897 53.164 54.000 0.102 0.000 1.059 45 D CB 0.451 41.315 40.800 0.107 0.000 1.104 45 D HN 0.177 nan 8.370 nan 0.000 0.566 46 G N -1.490 107.340 108.800 0.051 0.000 3.605 46 G HA2 0.012 3.972 3.960 -0.000 0.000 0.277 46 G HA3 0.012 3.972 3.960 -0.000 0.000 0.277 46 G C 1.114 175.973 174.900 -0.068 0.000 1.093 46 G CA -0.388 44.723 45.100 0.018 0.000 0.821 46 G HN 0.140 nan 8.290 nan 0.000 0.532 47 R N -0.017 120.447 120.500 -0.061 0.000 2.133 47 R HA -0.029 4.311 4.340 -0.000 0.000 0.247 47 R C -0.199 175.599 176.300 -0.836 0.000 1.151 47 R CA 1.068 56.958 56.100 -0.351 0.000 0.971 47 R CB -0.289 29.945 30.300 -0.110 0.000 0.866 47 R HN 0.379 nan 8.270 nan 0.000 0.447 48 F N -1.504 118.330 119.950 -0.193 0.000 2.565 48 F HA 0.503 5.030 4.527 -0.000 0.000 0.313 48 F C -0.384 175.369 175.800 -0.078 0.000 1.091 48 F CA -1.041 56.821 58.000 -0.230 0.000 0.915 48 F CB 1.693 40.476 39.000 -0.361 0.000 1.208 48 F HN -0.297 nan 8.300 nan 0.000 0.453 49 I N 2.810 123.433 120.570 0.088 0.000 2.545 49 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 49 I C -1.157 175.032 176.117 0.121 0.000 1.040 49 I CA -1.041 60.319 61.300 0.099 0.000 1.068 49 I CB 2.173 40.203 38.000 0.050 0.000 1.251 49 I HN 0.180 nan 8.210 nan 0.000 0.424 50 V N 3.533 123.527 119.914 0.134 0.000 2.581 50 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 50 V C -0.027 176.142 176.094 0.127 0.000 1.041 50 V CA -0.450 61.927 62.300 0.129 0.000 0.907 50 V CB 1.915 33.818 31.823 0.134 0.000 0.994 50 V HN 0.880 nan 8.190 nan 0.000 0.442 51 T N 2.161 116.777 114.554 0.104 0.000 2.909 51 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 51 T C -3.126 171.597 174.700 0.039 0.000 1.073 51 T CA -2.153 59.999 62.100 0.085 0.000 0.999 51 T CB 2.378 71.277 68.868 0.051 0.000 1.098 51 T HN 0.464 nan 8.240 nan 0.000 0.477 52 P HA 0.270 nan 4.420 nan 0.000 0.280 52 P C -1.877 175.585 177.300 0.270 0.000 1.244 52 P CA -1.693 61.476 63.100 0.115 0.000 0.784 52 P CB 0.758 32.499 31.700 0.067 0.000 0.913 53 P HA -0.050 nan 4.420 nan 0.000 0.223 53 P C 0.156 177.585 177.300 0.214 0.000 1.144 53 P CA 1.124 64.344 63.100 0.200 0.000 0.783 53 P CB 0.350 32.134 31.700 0.140 0.000 0.771 54 L N -0.331 121.045 121.223 0.255 0.000 2.676 54 L HA 0.511 4.851 4.340 -0.000 0.000 0.262 54 L C -1.434 175.600 176.870 0.274 0.000 0.932 54 L CA -0.970 53.974 54.840 0.173 0.000 0.932 54 L CB 1.259 43.378 42.059 0.100 0.000 1.355 54 L HN -0.058 nan 8.230 nan 0.000 0.421 55 F N 3.004 122.990 119.950 0.061 0.000 2.713 55 F HA 0.960 5.487 4.527 -0.000 0.000 0.311 55 F C -1.009 174.829 175.800 0.065 0.000 1.141 55 F CA -0.622 57.411 58.000 0.055 0.000 0.939 55 F CB 0.924 39.953 39.000 0.049 0.000 1.325 55 F HN 0.616 nan 8.300 nan 0.000 0.453 56 A N 2.517 125.457 122.820 0.200 0.000 2.312 56 A HA 0.841 5.161 4.320 -0.000 0.000 0.328 56 A C -0.858 176.854 177.584 0.214 0.000 1.158 56 A CA -0.832 51.268 52.037 0.104 0.000 0.821 56 A CB 1.011 20.065 19.000 0.090 0.000 1.170 56 A HN 0.789 nan 8.150 nan 0.000 0.490 57 M N 2.579 122.266 119.600 0.146 0.000 2.053 57 M HA 0.291 4.771 4.480 -0.000 0.000 0.297 57 M C -0.534 175.849 176.300 0.138 0.000 0.921 57 M CA -0.170 55.242 55.300 0.186 0.000 0.918 57 M CB 1.604 34.323 32.600 0.200 0.000 1.499 57 M HN 0.729 nan 8.290 nan 0.000 0.422 58 K N 2.502 122.964 120.400 0.103 0.000 2.253 58 K HA 0.565 4.885 4.320 -0.000 0.000 0.277 58 K C 0.514 177.150 176.600 0.060 0.000 1.053 58 K CA 0.344 56.667 56.287 0.060 0.000 0.892 58 K CB 1.018 33.543 32.500 0.043 0.000 1.102 58 K HN 0.868 nan 8.250 nan 0.000 0.469 59 G N 3.258 112.088 108.800 0.049 0.000 2.682 59 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.256 59 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.256 59 G C -0.932 174.013 174.900 0.074 0.000 1.333 59 G CA -0.588 44.543 45.100 0.051 0.000 0.904 59 G HN 0.682 nan 8.290 nan 0.000 0.569 60 K N 1.028 121.464 120.400 0.060 0.000 2.366 60 K HA 0.204 4.524 4.320 -0.000 0.000 0.279 60 K C 0.515 177.151 176.600 0.060 0.000 1.098 60 K CA 0.637 56.961 56.287 0.060 0.000 1.087 60 K CB 0.387 32.913 32.500 0.045 0.000 0.901 60 K HN 0.456 nan 8.250 nan 0.000 0.463 61 K N 1.825 122.269 120.400 0.073 0.000 2.469 61 K HA 0.347 4.667 4.320 -0.000 0.000 0.268 61 K C -1.180 175.464 176.600 0.073 0.000 1.027 61 K CA -0.703 55.628 56.287 0.073 0.000 0.893 61 K CB 2.316 34.873 32.500 0.095 0.000 1.460 61 K HN 0.423 nan 8.250 nan 0.000 0.449 62 E N 1.428 121.667 120.200 0.066 0.000 2.304 62 E HA 0.347 4.697 4.350 -0.000 0.000 0.277 62 E C -1.665 174.965 176.600 0.051 0.000 0.898 62 E CA -0.372 56.063 56.400 0.058 0.000 0.764 62 E CB 1.798 31.521 29.700 0.038 0.000 1.216 62 E HN 0.660 nan 8.360 nan 0.000 0.419 63 N N 0.163 118.897 118.700 0.056 0.000 2.774 63 N HA 0.497 5.237 4.740 -0.000 0.000 0.264 63 N C -1.633 173.868 175.510 -0.015 0.000 1.415 63 N CA -0.545 52.504 53.050 -0.002 0.000 0.815 63 N CB 1.941 40.402 38.487 -0.042 0.000 1.514 63 N HN 0.130 nan 8.380 nan 0.000 0.523 64 T N 0.853 115.358 114.554 -0.081 0.000 2.807 64 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 64 T C -0.600 174.052 174.700 -0.080 0.000 0.993 64 T CA -0.543 61.524 62.100 -0.055 0.000 0.970 64 T CB 0.474 69.315 68.868 -0.045 0.000 0.950 64 T HN 0.139 nan 8.240 nan 0.000 0.441 65 L N 3.562 124.780 121.223 -0.009 0.000 2.307 65 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 65 L C 0.441 177.325 176.870 0.022 0.000 1.051 65 L CA -0.769 54.084 54.840 0.021 0.000 0.804 65 L CB 1.091 43.200 42.059 0.083 0.000 1.197 65 L HN 0.411 nan 8.230 nan 0.000 0.431 66 R N 3.407 123.926 120.500 0.033 0.000 2.393 66 R HA 0.526 4.866 4.340 -0.000 0.000 0.315 66 R C -1.238 175.121 176.300 0.099 0.000 0.952 66 R CA -0.816 55.316 56.100 0.053 0.000 0.842 66 R CB 1.922 32.243 30.300 0.035 0.000 1.163 66 R HN 0.375 nan 8.270 nan 0.000 0.450 67 I N 4.545 125.203 120.570 0.147 0.000 2.304 67 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 67 I C -0.227 176.092 176.117 0.337 0.000 1.018 67 I CA -0.041 61.389 61.300 0.216 0.000 1.260 67 I CB 0.899 39.035 38.000 0.227 0.000 1.390 67 I HN 0.329 nan 8.210 nan 0.000 0.475 68 L N 5.014 126.375 121.223 0.230 0.000 2.309 68 L HA 0.432 4.772 4.340 -0.000 0.000 0.282 68 L C -0.040 176.867 176.870 0.062 0.000 1.036 68 L CA -0.904 54.054 54.840 0.197 0.000 0.806 68 L CB 1.197 43.316 42.059 0.099 0.000 1.220 68 L HN 0.461 nan 8.230 nan 0.000 0.429 69 D N 2.000 122.423 120.400 0.039 0.000 2.338 69 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 69 D C 0.457 176.561 176.300 -0.327 0.000 1.237 69 D CA 0.022 53.824 54.000 -0.331 0.000 0.883 69 D CB 1.850 42.658 40.800 0.013 0.000 1.087 69 D HN 0.629 nan 8.370 nan 0.000 0.485 70 A N 3.236 125.738 122.820 -0.529 0.000 2.063 70 A HA 0.050 4.370 4.320 -0.000 0.000 0.211 70 A C 1.347 178.723 177.584 -0.348 0.000 1.177 70 A CA 0.101 51.942 52.037 -0.327 0.000 0.759 70 A CB -0.122 18.719 19.000 -0.265 0.000 0.857 70 A HN 0.516 nan 8.150 nan 0.000 0.468 71 T N 1.729 115.944 114.554 -0.565 0.000 2.771 71 T HA 0.028 4.378 4.350 -0.000 0.000 0.277 71 T C -0.004 174.525 174.700 -0.284 0.000 0.919 71 T CA -0.178 61.654 62.100 -0.447 0.000 1.163 71 T CB -1.337 67.145 68.868 -0.642 0.000 0.876 71 T HN 0.436 nan 8.240 nan 0.000 0.545 72 N N 5.397 123.996 118.700 -0.169 0.000 2.874 72 N HA -0.025 4.715 4.740 -0.000 0.000 0.316 72 N C 0.096 175.570 175.510 -0.060 0.000 1.205 72 N CA -0.452 52.544 53.050 -0.089 0.000 1.180 72 N CB -0.291 38.159 38.487 -0.061 0.000 1.450 72 N HN 0.675 nan 8.380 nan 0.000 0.528 73 N N 0.691 119.362 118.700 -0.049 0.000 2.701 73 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 73 N C -0.186 175.315 175.510 -0.014 0.000 1.046 73 N CA 0.767 53.828 53.050 0.018 0.000 0.733 73 N CB -0.929 37.599 38.487 0.068 0.000 0.973 73 N HN 0.640 nan 8.380 nan 0.000 0.541 74 Q N -0.594 119.161 119.800 -0.075 0.000 2.280 74 Q HA 0.262 4.602 4.340 -0.000 0.000 0.202 74 Q C 0.086 176.063 176.000 -0.038 0.000 0.903 74 Q CA 0.237 56.011 55.803 -0.049 0.000 0.948 74 Q CB 0.478 29.180 28.738 -0.061 0.000 1.058 74 Q HN 0.517 nan 8.270 nan 0.000 0.493 75 L N 0.531 121.721 121.223 -0.055 0.000 2.352 75 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 75 L C -2.191 174.735 176.870 0.093 0.000 1.034 75 L CA -2.601 52.236 54.840 -0.005 0.000 0.806 75 L CB 0.694 42.669 42.059 -0.139 0.000 1.244 75 L HN -0.179 nan 8.230 nan 0.000 0.447 76 P HA -0.018 nan 4.420 nan 0.000 0.264 76 P C -0.401 176.993 177.300 0.157 0.000 1.183 76 P CA 0.012 63.179 63.100 0.111 0.000 0.763 76 P CB 0.432 32.191 31.700 0.098 0.000 0.807 77 Q N 1.658 121.521 119.800 0.106 0.000 2.282 77 Q HA 0.002 4.342 4.340 -0.000 0.000 0.206 77 Q C 0.561 176.581 176.000 0.034 0.000 0.878 77 Q CA 0.541 56.402 55.803 0.096 0.000 0.944 77 Q CB 0.242 29.027 28.738 0.079 0.000 1.100 77 Q HN 0.587 nan 8.270 nan 0.000 0.509 78 D N 0.031 120.441 120.400 0.016 0.000 2.389 78 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 78 D C 0.732 176.988 176.300 -0.074 0.000 1.055 78 D CA 0.143 54.126 54.000 -0.028 0.000 0.856 78 D CB 0.441 41.228 40.800 -0.022 0.000 0.957 78 D HN 0.169 nan 8.370 nan 0.000 0.509 79 R N -0.436 120.034 120.500 -0.049 0.000 2.781 79 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 79 R C -0.957 175.337 176.300 -0.011 0.000 1.025 79 R CA -0.848 55.191 56.100 -0.102 0.000 0.914 79 R CB 1.253 31.503 30.300 -0.084 0.000 1.236 79 R HN -0.209 nan 8.270 nan 0.000 0.465 80 E N 0.804 120.990 120.200 -0.023 0.000 2.374 80 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 80 E C -0.666 176.163 176.600 0.380 0.000 1.101 80 E CA -0.448 56.054 56.400 0.171 0.000 0.907 80 E CB 1.377 31.174 29.700 0.162 0.000 1.014 80 E HN 0.393 nan 8.360 nan 0.000 0.427 81 S N 1.449 117.443 115.700 0.490 0.000 2.473 81 S HA 0.278 4.748 4.470 -0.000 0.000 0.307 81 S C -0.831 173.994 174.600 0.374 0.000 1.094 81 S CA -0.764 57.714 58.200 0.463 0.000 1.070 81 S CB 0.912 64.426 63.200 0.524 0.000 1.019 81 S HN 0.323 nan 8.310 nan 0.000 0.480 82 L N 3.973 125.203 121.223 0.010 0.000 2.331 82 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 82 L C -1.469 175.064 176.870 -0.562 0.000 1.106 82 L CA 0.392 54.966 54.840 -0.444 0.000 0.824 82 L CB -0.463 41.101 42.059 -0.824 0.000 1.142 82 L HN 0.544 nan 8.230 nan 0.000 0.443 83 F N 3.067 122.664 119.950 -0.589 0.000 2.650 83 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 83 F C -1.193 174.170 175.800 -0.730 0.000 1.091 83 F CA -0.289 57.452 58.000 -0.432 0.000 0.962 83 F CB 1.548 40.344 39.000 -0.339 0.000 1.363 83 F HN 0.378 nan 8.300 nan 0.000 0.482 84 W N 2.530 123.820 121.300 -0.017 0.000 2.619 84 W HA 0.644 5.303 4.660 -0.000 0.000 0.327 84 W C -0.750 175.673 176.519 -0.160 0.000 1.027 84 W CA -0.696 56.575 57.345 -0.124 0.000 1.233 84 W CB 1.823 31.213 29.460 -0.116 0.000 1.370 84 W HN 0.195 nan 8.180 nan 0.000 0.453 85 M N 4.251 123.835 119.600 -0.027 0.000 2.144 85 M HA 0.400 4.880 4.480 -0.000 0.000 0.356 85 M C -1.269 174.879 176.300 -0.254 0.000 1.217 85 M CA 0.185 55.391 55.300 -0.156 0.000 1.087 85 M CB 0.258 32.764 32.600 -0.157 0.000 1.609 85 M HN 0.389 nan 8.290 nan 0.000 0.467 86 N N 3.249 121.619 118.700 -0.549 0.000 2.314 86 N HA 0.681 5.421 4.740 -0.000 0.000 0.294 86 N C -1.816 173.290 175.510 -0.673 0.000 1.029 86 N CA -0.635 51.929 53.050 -0.809 0.000 0.845 86 N CB 2.334 39.790 38.487 -1.718 0.000 1.321 86 N HN 0.438 nan 8.380 nan 0.000 0.481 87 V N 1.724 121.408 119.914 -0.383 0.000 2.447 87 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 87 V C -0.312 175.703 176.094 -0.131 0.000 1.021 87 V CA -0.788 61.399 62.300 -0.190 0.000 0.850 87 V CB 1.351 33.110 31.823 -0.106 0.000 1.005 87 V HN 0.565 nan 8.190 nan 0.000 0.426 88 K N 3.620 124.003 120.400 -0.029 0.000 2.156 88 K HA 0.803 5.123 4.320 -0.000 0.000 0.271 88 K C -0.203 176.376 176.600 -0.034 0.000 0.995 88 K CA -0.419 55.890 56.287 0.037 0.000 0.890 88 K CB 1.582 34.221 32.500 0.232 0.000 1.073 88 K HN 0.774 nan 8.250 nan 0.000 0.454 89 A N 6.202 128.975 122.820 -0.078 0.000 2.322 89 A HA 0.393 4.713 4.320 -0.000 0.000 0.327 89 A C -0.478 177.121 177.584 0.026 0.000 1.394 89 A CA -0.773 51.172 52.037 -0.153 0.000 0.921 89 A CB -0.105 18.622 19.000 -0.454 0.000 1.153 89 A HN 0.779 nan 8.150 nan 0.000 0.523 90 I N 5.734 126.364 120.570 0.100 0.000 2.337 90 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 90 I C -1.498 174.753 176.117 0.224 0.000 1.046 90 I CA -1.685 59.695 61.300 0.134 0.000 1.324 90 I CB 1.448 39.487 38.000 0.064 0.000 1.409 90 I HN 0.542 nan 8.210 nan 0.000 0.494 91 P HA 0.174 nan 4.420 nan 0.000 0.333 91 P C -0.717 176.575 177.300 -0.014 0.000 1.343 91 P CA -0.224 62.911 63.100 0.058 0.000 0.761 91 P CB 0.488 32.224 31.700 0.060 0.000 1.701 92 S N -1.785 113.882 115.700 -0.054 0.000 2.549 92 S HA 0.485 4.955 4.470 -0.000 0.000 0.280 92 S C -0.082 174.499 174.600 -0.031 0.000 1.109 92 S CA -0.925 57.249 58.200 -0.043 0.000 0.905 92 S CB 1.092 64.252 63.200 -0.067 0.000 1.081 92 S HN 0.371 nan 8.310 nan 0.000 0.477 93 M N 2.680 122.269 119.600 -0.020 0.000 2.184 93 M HA 0.210 4.690 4.480 -0.000 0.000 0.351 93 M C -1.223 175.066 176.300 -0.019 0.000 1.395 93 M CA 0.073 55.364 55.300 -0.015 0.000 1.117 93 M CB -0.328 32.267 32.600 -0.009 0.000 1.708 93 M HN 0.706 nan 8.290 nan 0.000 0.468 94 D N 5.148 125.537 120.400 -0.018 0.000 2.371 94 D HA 0.087 4.727 4.640 -0.000 0.000 0.256 94 D C 0.435 176.727 176.300 -0.013 0.000 1.193 94 D CA 0.185 54.174 54.000 -0.018 0.000 0.881 94 D CB 0.737 41.527 40.800 -0.016 0.000 1.143 94 D HN 0.375 nan 8.370 nan 0.000 0.473 95 K N 0.415 120.807 120.400 -0.013 0.000 2.525 95 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 95 K C 1.510 178.105 176.600 -0.008 0.000 1.029 95 K CA 0.141 56.423 56.287 -0.010 0.000 1.029 95 K CB 0.092 32.587 32.500 -0.009 0.000 0.814 95 K HN 0.332 nan 8.250 nan 0.000 0.503 96 S N -0.189 115.505 115.700 -0.010 0.000 2.439 96 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 96 S C 1.242 175.838 174.600 -0.007 0.000 1.029 96 S CA 0.261 58.456 58.200 -0.008 0.000 0.946 96 S CB 0.125 63.320 63.200 -0.010 0.000 0.797 96 S HN -0.018 nan 8.310 nan 0.000 0.504 97 K N 1.739 122.135 120.400 -0.007 0.000 2.440 97 K HA 0.361 4.681 4.320 -0.000 0.000 0.206 97 K C 1.467 178.064 176.600 -0.004 0.000 1.025 97 K CA -0.294 55.990 56.287 -0.005 0.000 1.135 97 K CB -0.140 32.357 32.500 -0.005 0.000 0.856 97 K HN 0.271 nan 8.250 nan 0.000 0.502 98 L N 2.171 123.391 121.223 -0.005 0.000 2.051 98 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 98 L C 1.230 178.098 176.870 -0.004 0.000 1.076 98 L CA 2.496 57.334 54.840 -0.004 0.000 0.758 98 L CB -0.929 41.127 42.059 -0.005 0.000 0.890 98 L HN 0.247 nan 8.230 nan 0.000 0.433 99 T N -2.926 111.626 114.554 -0.003 0.000 3.287 99 T HA 0.283 4.633 4.350 -0.000 0.000 0.253 99 T C 0.358 175.057 174.700 -0.002 0.000 0.975 99 T CA -0.476 61.623 62.100 -0.003 0.000 0.912 99 T CB 0.058 68.924 68.868 -0.003 0.000 1.071 99 T HN 0.400 nan 8.240 nan 0.000 0.578 100 E N 0.849 121.048 120.200 -0.002 0.000 2.320 100 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 100 E C -0.961 175.638 176.600 -0.001 0.000 0.923 100 E CA -1.189 55.210 56.400 -0.002 0.000 0.796 100 E CB 0.984 30.683 29.700 -0.002 0.000 1.262 100 E HN 0.058 nan 8.360 nan 0.000 0.428 101 N N 1.430 120.129 118.700 -0.001 0.000 2.401 101 N HA 0.172 4.912 4.740 -0.000 0.000 0.255 101 N C -1.084 174.426 175.510 0.000 0.000 1.110 101 N CA 0.051 53.101 53.050 -0.001 0.000 0.949 101 N CB 0.823 39.309 38.487 -0.000 0.000 1.110 101 N HN 0.424 nan 8.380 nan 0.000 0.490 102 T N -0.798 113.756 114.554 0.000 0.000 2.916 102 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 102 T C -0.859 173.843 174.700 0.003 0.000 1.064 102 T CA -0.911 61.190 62.100 0.001 0.000 1.011 102 T CB 1.570 70.439 68.868 0.001 0.000 1.152 102 T HN 0.178 nan 8.240 nan 0.000 0.510 103 L N 0.793 122.019 121.223 0.005 0.000 2.406 103 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 103 L C -0.834 176.042 176.870 0.011 0.000 0.980 103 L CA -0.331 54.513 54.840 0.007 0.000 0.831 103 L CB 1.988 44.051 42.059 0.007 0.000 1.253 103 L HN 0.877 nan 8.230 nan 0.000 0.406 104 Q N 4.148 123.956 119.800 0.013 0.000 2.342 104 Q HA 0.664 5.004 4.340 -0.000 0.000 0.267 104 Q C -1.488 174.528 176.000 0.026 0.000 1.038 104 Q CA -0.763 55.052 55.803 0.020 0.000 0.832 104 Q CB 2.399 31.149 28.738 0.020 0.000 1.323 104 Q HN 0.672 nan 8.270 nan 0.000 0.448 105 L N 1.046 122.290 121.223 0.035 0.000 2.334 105 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 105 L C -0.576 176.325 176.870 0.052 0.000 1.020 105 L CA -0.940 53.922 54.840 0.036 0.000 0.812 105 L CB 1.785 43.864 42.059 0.032 0.000 1.264 105 L HN 0.616 nan 8.230 nan 0.000 0.439 106 A N 3.473 126.319 122.820 0.044 0.000 2.363 106 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 106 A C -0.546 177.054 177.584 0.026 0.000 1.237 106 A CA -0.530 51.537 52.037 0.049 0.000 0.773 106 A CB 0.495 19.528 19.000 0.054 0.000 1.153 106 A HN 0.443 nan 8.150 nan 0.000 0.473 107 I N 2.805 123.374 120.570 -0.002 0.000 2.575 107 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 107 I C 0.049 176.143 176.117 -0.040 0.000 1.085 107 I CA 0.093 61.375 61.300 -0.028 0.000 1.403 107 I CB 0.475 38.438 38.000 -0.061 0.000 1.409 107 I HN 0.471 nan 8.210 nan 0.000 0.557 108 I N 3.925 124.476 120.570 -0.032 0.000 2.647 108 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 108 I C -0.222 175.852 176.117 -0.071 0.000 1.078 108 I CA -0.440 60.833 61.300 -0.046 0.000 1.048 108 I CB 2.263 40.261 38.000 -0.003 0.000 1.239 108 I HN 0.419 nan 8.210 nan 0.000 0.421 109 S N 4.550 120.190 115.700 -0.100 0.000 2.449 109 S HA 0.535 5.005 4.470 -0.000 0.000 0.310 109 S C -0.497 174.036 174.600 -0.112 0.000 1.096 109 S CA -0.686 57.463 58.200 -0.084 0.000 1.095 109 S CB 1.401 64.557 63.200 -0.073 0.000 1.007 109 S HN 0.596 nan 8.310 nan 0.000 0.474 110 R N 3.728 124.187 120.500 -0.068 0.000 2.409 110 R HA 0.665 5.005 4.340 -0.000 0.000 0.313 110 R C -0.884 175.474 176.300 0.097 0.000 0.953 110 R CA -0.581 55.497 56.100 -0.036 0.000 0.849 110 R CB 0.345 30.608 30.300 -0.062 0.000 1.171 110 R HN 0.793 nan 8.270 nan 0.000 0.458 111 I N -0.224 120.397 120.570 0.085 0.000 2.892 111 I HA 0.539 4.709 4.170 -0.000 0.000 0.306 111 I C -0.804 175.236 176.117 -0.127 0.000 1.078 111 I CA -1.477 59.852 61.300 0.047 0.000 1.032 111 I CB 2.342 40.312 38.000 -0.050 0.000 1.229 111 I HN 0.448 nan 8.210 nan 0.000 0.435 112 K N 3.072 123.210 120.400 -0.436 0.000 2.295 112 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 112 K C -0.955 175.186 176.600 -0.765 0.000 1.011 112 K CA -0.452 55.231 56.287 -1.007 0.000 0.953 112 K CB 0.926 32.703 32.500 -1.206 0.000 0.956 112 K HN 0.444 nan 8.250 nan 0.000 0.477 113 L N 3.415 124.136 121.223 -0.837 0.000 2.404 113 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 113 L C -1.838 174.693 176.870 -0.566 0.000 0.980 113 L CA -0.552 53.949 54.840 -0.565 0.000 0.836 113 L CB 0.704 42.490 42.059 -0.455 0.000 1.238 113 L HN 0.494 nan 8.230 nan 0.000 0.408 114 Y N 4.257 124.452 120.300 -0.175 0.000 2.330 114 Y HA 0.382 4.932 4.550 -0.000 0.000 0.336 114 Y C -0.802 175.120 175.900 0.038 0.000 1.036 114 Y CA -0.414 57.648 58.100 -0.062 0.000 1.125 114 Y CB 1.542 39.982 38.460 -0.033 0.000 1.194 114 Y HN 0.583 nan 8.280 nan 0.000 0.469 115 Y N 4.713 125.118 120.300 0.176 0.000 2.425 115 Y HA 0.362 4.912 4.550 -0.000 0.000 0.347 115 Y C -0.180 175.834 175.900 0.191 0.000 0.976 115 Y CA -1.102 57.104 58.100 0.176 0.000 1.190 115 Y CB 0.390 38.981 38.460 0.218 0.000 1.136 115 Y HN 0.563 nan 8.280 nan 0.000 0.517 116 R N 8.496 128.892 120.500 -0.174 0.000 2.247 116 R HA 0.408 4.748 4.340 -0.000 0.000 0.329 116 R C -2.828 173.280 176.300 -0.319 0.000 1.014 116 R CA -2.146 53.850 56.100 -0.174 0.000 0.907 116 R CB 0.600 30.864 30.300 -0.059 0.000 1.146 116 R HN 0.442 nan 8.270 nan 0.000 0.499 117 P HA -0.076 nan 4.420 nan 0.000 0.256 117 P C -0.873 176.342 177.300 -0.141 0.000 1.189 117 P CA 0.370 63.346 63.100 -0.207 0.000 0.808 117 P CB 0.735 32.394 31.700 -0.068 0.000 0.793 118 A N 4.292 127.035 122.820 -0.128 0.000 2.655 118 A HA 0.227 4.547 4.320 -0.000 0.000 0.297 118 A C 0.981 178.541 177.584 -0.040 0.000 1.461 118 A CA 0.580 52.574 52.037 -0.071 0.000 1.146 118 A CB -0.852 18.111 19.000 -0.062 0.000 1.108 118 A HN 0.460 nan 8.150 nan 0.000 0.550 119 K N 1.158 121.538 120.400 -0.033 0.000 2.595 119 K HA 0.090 4.410 4.320 -0.000 0.000 0.113 119 K C -0.879 175.710 176.600 -0.017 0.000 1.480 119 K CA 0.070 56.347 56.287 -0.017 0.000 1.012 119 K CB -1.026 31.466 32.500 -0.013 0.000 1.477 119 K HN 0.566 nan 8.250 nan 0.000 0.347 120 L N 0.525 121.734 121.223 -0.023 0.000 2.379 120 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 120 L C 1.523 178.409 176.870 0.026 0.000 1.084 120 L CA -0.170 54.657 54.840 -0.021 0.000 0.802 120 L CB 1.313 43.322 42.059 -0.084 0.000 1.175 120 L HN 0.127 nan 8.230 nan 0.000 0.448 121 A N 2.697 125.534 122.820 0.028 0.000 1.832 121 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 121 A C 0.828 178.454 177.584 0.070 0.000 1.242 121 A CA 0.425 52.486 52.037 0.039 0.000 0.603 121 A CB -0.462 18.553 19.000 0.026 0.000 0.902 121 A HN 0.548 nan 8.150 nan 0.000 0.455 122 L N 3.175 124.454 121.223 0.095 0.000 2.700 122 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 122 L C -2.233 174.729 176.870 0.154 0.000 1.176 122 L CA -1.926 52.983 54.840 0.116 0.000 0.961 122 L CB -0.413 41.731 42.059 0.141 0.000 1.249 122 L HN 0.182 nan 8.230 nan 0.000 0.487 123 P HA 0.139 nan 4.420 nan 0.000 0.271 123 P C -2.187 174.997 177.300 -0.193 0.000 1.220 123 P CA -1.338 61.760 63.100 -0.004 0.000 0.768 123 P CB 0.432 32.127 31.700 -0.008 0.000 0.848 124 P HA -0.295 nan 4.420 nan 0.000 0.222 124 P C 0.980 178.039 177.300 -0.401 0.000 1.155 124 P CA 2.151 64.799 63.100 -0.754 0.000 0.890 124 P CB -0.322 31.079 31.700 -0.498 0.000 0.790 125 D N -0.132 120.147 120.400 -0.201 0.000 2.149 125 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 125 D C 1.863 178.104 176.300 -0.098 0.000 0.990 125 D CA 0.951 54.888 54.000 -0.106 0.000 0.839 125 D CB -1.312 39.460 40.800 -0.047 0.000 0.948 125 D HN 0.273 nan 8.370 nan 0.000 0.460 126 Q N -0.468 119.267 119.800 -0.109 0.000 2.244 126 Q HA 0.387 4.727 4.340 -0.000 0.000 0.239 126 Q C 0.701 176.654 176.000 -0.078 0.000 0.890 126 Q CA -0.112 55.651 55.803 -0.067 0.000 0.964 126 Q CB 0.095 28.811 28.738 -0.038 0.000 1.076 126 Q HN 0.441 nan 8.270 nan 0.000 0.447 127 A N -0.587 122.157 122.820 -0.127 0.000 1.970 127 A HA 0.275 4.595 4.320 -0.000 0.000 0.204 127 A C 2.042 179.603 177.584 -0.037 0.000 1.325 127 A CA 0.744 52.715 52.037 -0.110 0.000 0.767 127 A CB -0.463 18.387 19.000 -0.250 0.000 0.949 127 A HN 0.491 nan 8.150 nan 0.000 0.481 128 A N 1.088 123.903 122.820 -0.010 0.000 1.917 128 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 128 A C 1.783 179.464 177.584 0.161 0.000 1.182 128 A CA 2.016 54.106 52.037 0.088 0.000 0.633 128 A CB -0.742 18.350 19.000 0.153 0.000 0.819 128 A HN 0.672 nan 8.150 nan 0.000 0.448 129 E N 0.119 120.390 120.200 0.118 0.000 2.085 129 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 129 E C 1.453 178.122 176.600 0.114 0.000 0.994 129 E CA 1.187 57.666 56.400 0.131 0.000 0.801 129 E CB -0.218 29.523 29.700 0.068 0.000 0.743 129 E HN 0.373 nan 8.360 nan 0.000 0.453 130 K N 0.801 121.234 120.400 0.055 0.000 2.585 130 K HA -0.054 4.266 4.320 -0.000 0.000 0.194 130 K C 0.448 177.047 176.600 -0.001 0.000 1.037 130 K CA 0.184 56.486 56.287 0.027 0.000 0.964 130 K CB -0.460 32.044 32.500 0.006 0.000 0.787 130 K HN 0.131 nan 8.250 nan 0.000 0.488 131 L N 2.269 123.492 121.223 -0.001 0.000 2.407 131 L HA 0.036 4.376 4.340 -0.000 0.000 0.282 131 L C 0.237 177.060 176.870 -0.078 0.000 1.110 131 L CA 0.269 55.022 54.840 -0.144 0.000 0.863 131 L CB 0.058 41.923 42.059 -0.322 0.000 1.207 131 L HN -0.007 nan 8.230 nan 0.000 0.454 132 R N 3.434 123.845 120.500 -0.149 0.000 2.603 132 R HA 0.717 5.057 4.340 -0.000 0.000 0.231 132 R C -0.840 175.321 176.300 -0.232 0.000 1.263 132 R CA -0.593 55.519 56.100 0.019 0.000 1.102 132 R CB 0.703 31.018 30.300 0.025 0.000 1.527 132 R HN 0.413 nan 8.270 nan 0.000 0.554 133 F N -1.299 118.647 119.950 -0.006 0.000 3.084 133 F HA 0.543 5.069 4.527 -0.000 0.000 0.336 133 F C -0.498 175.300 175.800 -0.003 0.000 1.230 133 F CA -0.858 57.136 58.000 -0.009 0.000 0.993 133 F CB 1.197 40.202 39.000 0.007 0.000 1.496 133 F HN 0.195 nan 8.300 nan 0.000 0.522 134 R N 1.400 122.049 120.500 0.248 0.000 3.025 134 R HA 0.246 4.586 4.340 -0.000 0.000 0.235 134 R C -1.985 174.387 176.300 0.121 0.000 1.493 134 R CA -0.577 55.600 56.100 0.127 0.000 0.923 134 R CB 0.621 30.960 30.300 0.065 0.000 1.467 134 R HN 0.769 nan 8.270 nan 0.000 0.395 135 R N 1.747 122.310 120.500 0.105 0.000 2.229 135 R HA 0.535 4.875 4.340 -0.000 0.000 0.332 135 R C -0.700 175.628 176.300 0.046 0.000 0.989 135 R CA -0.441 55.704 56.100 0.075 0.000 0.842 135 R CB 1.829 32.159 30.300 0.051 0.000 1.119 135 R HN 0.207 nan 8.270 nan 0.000 0.456 136 S N 1.716 117.440 115.700 0.041 0.000 2.389 136 S HA 0.523 4.993 4.470 -0.000 0.000 0.230 136 S C 0.829 175.443 174.600 0.023 0.000 1.197 136 S CA -0.193 58.024 58.200 0.028 0.000 1.092 136 S CB 0.515 63.730 63.200 0.026 0.000 1.050 136 S HN 0.772 nan 8.310 nan 0.000 0.466 137 A N 0.391 123.222 122.820 0.020 0.000 2.538 137 A HA 0.375 4.695 4.320 -0.000 0.000 0.269 137 A C 0.508 178.102 177.584 0.017 0.000 1.231 137 A CA 0.155 52.202 52.037 0.016 0.000 0.948 137 A CB -0.568 18.440 19.000 0.013 0.000 1.110 137 A HN 0.753 nan 8.150 nan 0.000 0.529 138 N N -3.332 115.381 118.700 0.021 0.000 1.890 138 N HA -0.008 4.732 4.740 -0.000 0.000 0.250 138 N C -0.417 175.109 175.510 0.026 0.000 1.380 138 N CA 0.556 53.619 53.050 0.022 0.000 0.755 138 N CB -0.008 38.489 38.487 0.017 0.000 1.203 138 N HN -0.057 nan 8.380 nan 0.000 0.539 139 S N 1.141 116.859 115.700 0.029 0.000 2.130 139 S HA 0.338 4.808 4.470 -0.000 0.000 0.165 139 S C -0.781 173.846 174.600 0.045 0.000 1.677 139 S CA -0.690 57.529 58.200 0.032 0.000 1.227 139 S CB 0.395 63.609 63.200 0.024 0.000 1.115 139 S HN 0.360 nan 8.310 nan 0.000 0.452 140 L N 2.782 124.042 121.223 0.061 0.000 2.360 140 L HA 0.343 4.683 4.340 -0.000 0.000 0.276 140 L C 0.046 176.967 176.870 0.085 0.000 1.121 140 L CA 0.347 55.247 54.840 0.099 0.000 0.845 140 L CB 0.947 43.085 42.059 0.131 0.000 1.143 140 L HN 0.357 nan 8.230 nan 0.000 0.452 141 T N 6.401 120.999 114.554 0.074 0.000 3.042 141 T HA 0.299 4.649 4.350 -0.000 0.000 0.356 141 T C -0.003 174.644 174.700 -0.088 0.000 1.233 141 T CA -0.778 61.325 62.100 0.004 0.000 1.038 141 T CB -0.184 68.681 68.868 -0.005 0.000 1.089 141 T HN 0.336 nan 8.240 nan 0.000 0.531 142 L N 5.071 126.197 121.223 -0.161 0.000 2.578 142 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 142 L C 0.366 177.037 176.870 -0.331 0.000 1.227 142 L CA 0.389 54.977 54.840 -0.420 0.000 0.900 142 L CB -0.422 41.442 42.059 -0.325 0.000 1.144 142 L HN 0.635 nan 8.230 nan 0.000 0.496 143 I N 3.971 124.291 120.570 -0.417 0.000 2.468 143 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 143 I C -0.556 175.414 176.117 -0.246 0.000 1.039 143 I CA -0.377 60.771 61.300 -0.254 0.000 1.074 143 I CB 1.474 39.369 38.000 -0.176 0.000 1.228 143 I HN 0.566 nan 8.210 nan 0.000 0.436 144 N N 9.402 127.988 118.700 -0.191 0.000 2.479 144 N HA 0.569 5.309 4.740 -0.000 0.000 0.261 144 N C -2.397 173.042 175.510 -0.118 0.000 0.979 144 N CA -2.357 50.597 53.050 -0.160 0.000 0.930 144 N CB 2.335 40.721 38.487 -0.168 0.000 1.172 144 N HN 0.410 nan 8.380 nan 0.000 0.499 145 P HA 0.057 nan 4.420 nan 0.000 0.257 145 P C 0.498 177.772 177.300 -0.043 0.000 1.241 145 P CA 0.235 63.299 63.100 -0.061 0.000 0.816 145 P CB 0.238 31.912 31.700 -0.043 0.000 1.150 146 T N -0.979 113.560 114.554 -0.025 0.000 2.715 146 T HA 0.227 4.577 4.350 -0.000 0.000 0.320 146 T C -1.881 172.804 174.700 -0.025 0.000 1.046 146 T CA -1.165 60.954 62.100 0.033 0.000 0.983 146 T CB 0.182 69.129 68.868 0.131 0.000 1.183 146 T HN -0.076 nan 8.240 nan 0.000 0.522 147 P HA 0.295 nan 4.420 nan 0.000 0.289 147 P C -1.311 175.714 177.300 -0.459 0.000 1.599 147 P CA -0.325 62.610 63.100 -0.275 0.000 1.239 147 P CB -0.250 31.245 31.700 -0.342 0.000 1.581 148 Y N -0.963 119.242 120.300 -0.157 0.000 2.485 148 Y HA 0.414 4.964 4.550 -0.000 0.000 0.345 148 Y C 0.500 176.253 175.900 -0.245 0.000 0.998 148 Y CA -1.382 56.605 58.100 -0.189 0.000 1.059 148 Y CB 0.752 39.103 38.460 -0.181 0.000 1.234 148 Y HN -0.205 nan 8.280 nan 0.000 0.461 149 Y N 2.555 122.737 120.300 -0.197 0.000 2.465 149 Y HA 0.227 4.777 4.550 -0.000 0.000 0.331 149 Y C -0.085 175.741 175.900 -0.125 0.000 1.102 149 Y CA 0.135 58.142 58.100 -0.156 0.000 1.358 149 Y CB 0.296 38.674 38.460 -0.137 0.000 1.213 149 Y HN 0.329 nan 8.280 nan 0.000 0.525 150 L N 4.406 125.644 121.223 0.025 0.000 2.257 150 L HA 0.298 4.638 4.340 -0.000 0.000 0.290 150 L C 0.061 176.962 176.870 0.052 0.000 1.044 150 L CA -0.413 54.428 54.840 0.001 0.000 0.810 150 L CB 0.877 42.893 42.059 -0.072 0.000 1.193 150 L HN 0.587 nan 8.230 nan 0.000 0.425 151 T N 2.971 117.567 114.554 0.070 0.000 3.364 151 T HA 0.193 4.543 4.350 -0.000 0.000 0.323 151 T C 0.284 175.026 174.700 0.070 0.000 1.323 151 T CA -0.302 61.855 62.100 0.094 0.000 1.073 151 T CB 0.183 69.119 68.868 0.114 0.000 1.150 151 T HN 0.166 nan 8.240 nan 0.000 0.727 152 V N 3.699 123.639 119.914 0.044 0.000 2.479 152 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 152 V C 0.842 176.989 176.094 0.088 0.000 1.031 152 V CA 0.106 62.433 62.300 0.046 0.000 1.038 152 V CB 0.975 32.779 31.823 -0.032 0.000 0.981 152 V HN 0.771 nan 8.190 nan 0.000 0.478 153 T N 3.024 117.651 114.554 0.123 0.000 2.887 153 T HA 0.413 4.763 4.350 -0.000 0.000 0.292 153 T C -0.008 174.772 174.700 0.132 0.000 1.087 153 T CA -0.421 61.746 62.100 0.111 0.000 1.009 153 T CB 1.240 70.164 68.868 0.093 0.000 1.203 153 T HN 0.850 nan 8.240 nan 0.000 0.518 154 E N 0.309 120.571 120.200 0.102 0.000 2.328 154 E HA -0.196 4.154 4.350 -0.000 0.000 0.233 154 E C -0.687 175.984 176.600 0.119 0.000 1.219 154 E CA 0.025 56.480 56.400 0.092 0.000 0.717 154 E CB -1.128 28.617 29.700 0.075 0.000 1.210 154 E HN 0.376 nan 8.360 nan 0.000 0.381 155 L N 1.372 122.677 121.223 0.136 0.000 2.417 155 L HA 0.289 4.629 4.340 -0.000 0.000 0.268 155 L C -0.003 176.928 176.870 0.102 0.000 1.158 155 L CA 0.197 55.136 54.840 0.166 0.000 0.819 155 L CB 0.782 42.945 42.059 0.173 0.000 1.112 155 L HN 0.056 nan 8.230 nan 0.000 0.458 156 N N 3.289 122.038 118.700 0.081 0.000 2.371 156 N HA 0.342 5.082 4.740 -0.000 0.000 0.280 156 N C -0.847 174.664 175.510 0.003 0.000 1.084 156 N CA -0.236 52.836 53.050 0.036 0.000 0.892 156 N CB 1.919 40.419 38.487 0.020 0.000 1.653 156 N HN 0.656 nan 8.380 nan 0.000 0.480 157 A N 0.544 123.364 122.820 -0.000 0.000 2.416 157 A HA 0.491 4.811 4.320 -0.000 0.000 0.252 157 A C 1.407 178.974 177.584 -0.030 0.000 1.353 157 A CA 0.923 52.948 52.037 -0.020 0.000 0.996 157 A CB -1.089 17.909 19.000 -0.003 0.000 0.961 157 A HN 1.045 nan 8.150 nan 0.000 0.523 158 G N -0.797 107.984 108.800 -0.033 0.000 3.211 158 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.206 158 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.206 158 G C 1.316 176.204 174.900 -0.020 0.000 1.418 158 G CA 0.889 45.970 45.100 -0.033 0.000 0.958 158 G HN 1.391 nan 8.290 nan 0.000 0.567 159 T N -1.675 112.872 114.554 -0.012 0.000 3.125 159 T HA 0.465 4.815 4.350 -0.000 0.000 0.252 159 T C 0.995 175.695 174.700 0.001 0.000 0.981 159 T CA 1.044 63.140 62.100 -0.006 0.000 1.069 159 T CB 0.344 69.209 68.868 -0.005 0.000 1.091 159 T HN 0.570 nan 8.240 nan 0.000 0.460 160 R N 2.012 122.514 120.500 0.003 0.000 2.570 160 R HA 0.455 4.795 4.340 -0.000 0.000 0.277 160 R C -0.620 175.689 176.300 0.016 0.000 1.039 160 R CA -0.199 55.907 56.100 0.009 0.000 1.065 160 R CB 0.426 30.732 30.300 0.010 0.000 0.964 160 R HN 0.277 nan 8.270 nan 0.000 0.428 161 V N 6.919 126.845 119.914 0.020 0.000 2.439 161 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 161 V C -0.076 176.039 176.094 0.035 0.000 1.039 161 V CA -0.461 61.856 62.300 0.029 0.000 0.913 161 V CB 0.870 32.709 31.823 0.027 0.000 0.983 161 V HN 0.730 nan 8.190 nan 0.000 0.460 162 L N 4.191 125.442 121.223 0.046 0.000 2.805 162 L HA 0.647 4.987 4.340 -0.000 0.000 0.242 162 L C 0.060 176.961 176.870 0.052 0.000 1.180 162 L CA -0.868 54.002 54.840 0.050 0.000 1.001 162 L CB 0.863 42.960 42.059 0.064 0.000 1.864 162 L HN 0.596 nan 8.230 nan 0.000 0.551 163 E N 0.360 120.592 120.200 0.053 0.000 2.179 163 E HA 0.188 4.538 4.350 -0.000 0.000 0.275 163 E C -0.840 175.796 176.600 0.060 0.000 0.945 163 E CA -0.718 55.712 56.400 0.050 0.000 0.792 163 E CB 0.953 30.678 29.700 0.042 0.000 1.125 163 E HN 0.358 nan 8.360 nan 0.000 0.397 164 N N 1.531 120.268 118.700 0.061 0.000 2.265 164 N HA 0.078 4.818 4.740 -0.000 0.000 0.231 164 N C -0.724 174.824 175.510 0.064 0.000 1.266 164 N CA 0.684 53.775 53.050 0.069 0.000 0.862 164 N CB 0.790 39.319 38.487 0.070 0.000 1.100 164 N HN 0.477 nan 8.380 nan 0.000 0.439 165 A N 0.434 123.292 122.820 0.063 0.000 2.539 165 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 165 A C -1.382 176.242 177.584 0.066 0.000 1.073 165 A CA -0.643 51.427 52.037 0.054 0.000 0.700 165 A CB 1.449 20.465 19.000 0.026 0.000 1.296 165 A HN 0.473 nan 8.150 nan 0.000 0.405 166 L N 2.068 123.343 121.223 0.087 0.000 2.345 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 166 L C -1.257 175.678 176.870 0.109 0.000 0.999 166 L CA -0.291 54.632 54.840 0.138 0.000 0.849 166 L CB 1.393 43.577 42.059 0.208 0.000 1.220 166 L HN 0.396 nan 8.230 nan 0.000 0.422 167 V N 7.685 127.624 119.914 0.041 0.000 2.333 167 V HA 0.447 4.567 4.120 -0.000 0.000 0.274 167 V C -1.883 174.132 176.094 -0.132 0.000 1.028 167 V CA -1.461 60.809 62.300 -0.049 0.000 0.851 167 V CB 0.876 32.623 31.823 -0.128 0.000 1.000 167 V HN 0.661 nan 8.190 nan 0.000 0.456 168 P HA 0.160 nan 4.420 nan 0.000 0.268 168 P C -2.737 174.266 177.300 -0.495 0.000 1.208 168 P CA -1.453 61.303 63.100 -0.575 0.000 0.777 168 P CB -0.036 31.492 31.700 -0.286 0.000 0.875 169 P HA 0.056 nan 4.420 nan 0.000 0.265 169 P C 0.579 177.746 177.300 -0.222 0.000 1.193 169 P CA 0.648 63.535 63.100 -0.355 0.000 0.765 169 P CB -0.151 31.342 31.700 -0.345 0.000 0.823 170 M N 0.076 119.584 119.600 -0.153 0.000 2.282 170 M HA -0.238 4.242 4.480 -0.000 0.000 0.199 170 M C 0.619 176.855 176.300 -0.107 0.000 0.349 170 M CA 1.062 56.297 55.300 -0.108 0.000 0.416 170 M CB -1.963 30.585 32.600 -0.087 0.000 1.366 170 M HN 0.609 nan 8.290 nan 0.000 0.907 171 G N 0.146 108.868 108.800 -0.130 0.000 3.021 171 G HA2 0.881 4.841 3.960 -0.000 0.000 0.290 171 G HA3 0.881 4.841 3.960 -0.000 0.000 0.290 171 G C -1.091 173.741 174.900 -0.113 0.000 1.291 171 G CA -0.174 44.859 45.100 -0.112 0.000 0.834 171 G HN 0.490 nan 8.290 nan 0.000 0.564 172 E N -1.662 118.482 120.200 -0.094 0.000 2.416 172 E HA 0.645 4.995 4.350 -0.000 0.000 0.280 172 E C -1.705 174.854 176.600 -0.069 0.000 1.055 172 E CA -0.962 55.380 56.400 -0.097 0.000 0.825 172 E CB 1.614 31.260 29.700 -0.090 0.000 1.312 172 E HN 0.427 nan 8.360 nan 0.000 0.452 173 S N 0.233 115.889 115.700 -0.073 0.000 2.546 173 S HA 0.597 5.067 4.470 -0.000 0.000 0.274 173 S C -1.101 173.477 174.600 -0.035 0.000 1.121 173 S CA -0.927 57.249 58.200 -0.039 0.000 0.887 173 S CB 1.875 65.060 63.200 -0.025 0.000 1.094 173 S HN 0.568 nan 8.310 nan 0.000 0.474 174 T N 0.537 115.085 114.554 -0.009 0.000 2.772 174 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 174 T C -0.290 174.422 174.700 0.020 0.000 0.994 174 T CA -0.630 61.473 62.100 0.005 0.000 0.951 174 T CB 0.911 69.784 68.868 0.008 0.000 0.933 174 T HN 0.366 nan 8.240 nan 0.000 0.447 175 V N 3.672 123.606 119.914 0.033 0.000 2.465 175 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 175 V C 0.316 176.436 176.094 0.044 0.000 1.045 175 V CA -1.084 61.242 62.300 0.042 0.000 0.938 175 V CB 1.007 32.864 31.823 0.058 0.000 0.986 175 V HN 0.742 nan 8.190 nan 0.000 0.467 176 K N 4.164 124.586 120.400 0.036 0.000 2.437 176 K HA 0.062 4.382 4.320 -0.000 0.000 0.277 176 K C -0.470 176.152 176.600 0.036 0.000 1.073 176 K CA 0.146 56.453 56.287 0.032 0.000 1.105 176 K CB -0.238 32.278 32.500 0.026 0.000 0.881 176 K HN 0.417 nan 8.250 nan 0.000 0.475 177 L N 7.334 128.579 121.223 0.037 0.000 2.325 177 L HA 0.211 4.551 4.340 -0.000 0.000 0.284 177 L C -1.504 175.382 176.870 0.027 0.000 1.089 177 L CA -1.926 52.936 54.840 0.037 0.000 0.836 177 L CB 0.761 42.844 42.059 0.039 0.000 1.184 177 L HN 0.539 nan 8.230 nan 0.000 0.444 178 P HA -0.168 nan 4.420 nan 0.000 0.222 178 P C 0.911 178.220 177.300 0.015 0.000 1.147 178 P CA 1.196 64.307 63.100 0.019 0.000 0.790 178 P CB 0.456 32.167 31.700 0.019 0.000 0.780 179 S N -1.308 114.401 115.700 0.014 0.000 2.361 179 S HA -0.137 4.333 4.470 -0.000 0.000 0.247 179 S C 0.519 175.123 174.600 0.007 0.000 1.218 179 S CA 1.271 59.477 58.200 0.011 0.000 1.502 179 S CB -2.326 60.880 63.200 0.010 0.000 1.893 179 S HN 0.201 nan 8.310 nan 0.000 0.610 180 D N 2.413 122.818 120.400 0.008 0.000 2.395 180 D HA 0.540 5.180 4.640 -0.000 0.000 0.250 180 D C 1.175 177.476 176.300 0.003 0.000 1.203 180 D CA 0.852 54.855 54.000 0.005 0.000 0.872 180 D CB -0.303 40.501 40.800 0.006 0.000 0.941 180 D HN 0.752 nan 8.370 nan 0.000 0.504 181 A N -0.051 122.771 122.820 0.002 0.000 2.071 181 A HA 0.389 4.709 4.320 -0.000 0.000 0.662 181 A C 1.448 179.026 177.584 -0.009 0.000 1.384 181 A CA 1.048 53.084 52.037 -0.002 0.000 1.898 181 A CB -0.306 18.693 19.000 -0.000 0.000 1.263 181 A HN 0.402 nan 8.150 nan 0.000 0.686 182 G N -4.435 104.356 108.800 -0.015 0.000 2.445 182 G HA2 0.411 4.371 3.960 -0.000 0.000 0.104 182 G HA3 0.411 4.371 3.960 -0.000 0.000 0.104 182 G C 0.439 175.322 174.900 -0.028 0.000 0.958 182 G CA 1.096 46.183 45.100 -0.021 0.000 1.324 182 G HN 1.960 nan 8.290 nan 0.000 0.549 183 S N -1.040 114.632 115.700 -0.046 0.000 4.644 183 S HA -0.104 4.366 4.470 -0.000 0.000 0.044 183 S C 0.269 174.816 174.600 -0.088 0.000 0.859 183 S CA 0.976 59.139 58.200 -0.062 0.000 0.954 183 S CB -1.205 61.971 63.200 -0.040 0.000 0.400 183 S HN 0.795 nan 8.310 nan 0.000 0.800 184 N N 2.869 121.525 118.700 -0.073 0.000 2.683 184 N HA 0.222 4.962 4.740 -0.000 0.000 0.256 184 N C 0.054 175.501 175.510 -0.105 0.000 1.270 184 N CA 0.038 53.042 53.050 -0.077 0.000 0.954 184 N CB -0.656 37.799 38.487 -0.053 0.000 1.289 184 N HN 0.560 nan 8.380 nan 0.000 0.508 185 I N 1.050 121.520 120.570 -0.167 0.000 2.906 185 I HA -0.111 4.059 4.170 -0.000 0.000 0.301 185 I C 0.382 176.398 176.117 -0.167 0.000 1.221 185 I CA 0.447 61.605 61.300 -0.237 0.000 1.435 185 I CB -0.152 37.503 38.000 -0.575 0.000 1.345 185 I HN 0.323 nan 8.210 nan 0.000 0.558 186 T N 4.052 118.566 114.554 -0.065 0.000 2.893 186 T HA 0.732 5.082 4.350 -0.000 0.000 0.293 186 T C -0.800 173.959 174.700 0.097 0.000 1.027 186 T CA -0.823 61.245 62.100 -0.052 0.000 0.988 186 T CB 1.925 70.755 68.868 -0.063 0.000 1.043 186 T HN 0.551 nan 8.240 nan 0.000 0.461 187 Y N -0.687 119.632 120.300 0.032 0.000 2.641 187 Y HA 0.800 5.350 4.550 -0.000 0.000 0.333 187 Y C -1.257 174.682 175.900 0.064 0.000 1.174 187 Y CA -1.510 56.635 58.100 0.075 0.000 1.057 187 Y CB 1.260 39.815 38.460 0.159 0.000 1.322 187 Y HN 0.835 nan 8.280 nan 0.000 0.457 188 R N 0.605 121.262 120.500 0.261 0.000 2.912 188 R HA 0.853 5.193 4.340 -0.000 0.000 0.262 188 R C -0.782 175.674 176.300 0.259 0.000 1.057 188 R CA -0.656 55.549 56.100 0.175 0.000 0.981 188 R CB 2.219 32.568 30.300 0.081 0.000 1.201 188 R HN 0.986 nan 8.270 nan 0.000 0.484 189 T N -2.434 112.229 114.554 0.182 0.000 2.742 189 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 189 T C -0.477 174.277 174.700 0.090 0.000 1.025 189 T CA -0.819 61.363 62.100 0.138 0.000 1.020 189 T CB 1.046 69.986 68.868 0.120 0.000 1.317 189 T HN 0.375 nan 8.240 nan 0.000 0.538 190 I N 2.881 123.493 120.570 0.071 0.000 2.382 190 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 190 I C -0.314 175.821 176.117 0.031 0.000 1.002 190 I CA -1.037 60.298 61.300 0.059 0.000 1.135 190 I CB 1.424 39.465 38.000 0.068 0.000 1.288 190 I HN 0.797 nan 8.210 nan 0.000 0.448 191 N N 3.410 122.122 118.700 0.021 0.000 2.413 191 N HA 0.121 4.861 4.740 -0.000 0.000 0.266 191 N C 0.393 175.828 175.510 -0.125 0.000 1.238 191 N CA -0.490 52.534 53.050 -0.042 0.000 0.972 191 N CB 0.482 38.975 38.487 0.010 0.000 1.210 191 N HN 0.333 nan 8.380 nan 0.000 0.547 192 D N -1.382 118.826 120.400 -0.320 0.000 2.332 192 D HA -0.208 4.432 4.640 -0.000 0.000 0.209 192 D C 0.163 176.092 176.300 -0.618 0.000 0.988 192 D CA 1.591 55.284 54.000 -0.510 0.000 0.912 192 D CB -0.344 39.995 40.800 -0.769 0.000 0.899 192 D HN 0.619 nan 8.370 nan 0.000 0.477 193 Y N -1.353 118.957 120.300 0.016 0.000 2.555 193 Y HA 0.364 4.914 4.550 -0.000 0.000 0.259 193 Y C 1.723 177.632 175.900 0.015 0.000 1.179 193 Y CA -0.227 57.880 58.100 0.011 0.000 1.230 193 Y CB 0.480 38.942 38.460 0.003 0.000 1.146 193 Y HN -0.067 nan 8.280 nan 0.000 0.526 194 G N 0.948 109.791 108.800 0.071 0.000 2.249 194 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.273 194 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.273 194 G C 0.070 175.021 174.900 0.086 0.000 1.036 194 G CA 0.212 45.352 45.100 0.067 0.000 0.824 194 G HN 0.644 nan 8.290 nan 0.000 0.504 195 A N -0.374 122.512 122.820 0.111 0.000 2.324 195 A HA 0.813 5.133 4.320 -0.000 0.000 0.330 195 A C 0.386 178.019 177.584 0.080 0.000 1.165 195 A CA -0.713 51.385 52.037 0.102 0.000 0.813 195 A CB 0.984 20.064 19.000 0.135 0.000 1.197 195 A HN 0.728 nan 8.150 nan 0.000 0.484 196 L N 2.623 123.884 121.223 0.064 0.000 2.410 196 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 196 L C 1.361 178.263 176.870 0.053 0.000 1.144 196 L CA -0.276 54.599 54.840 0.058 0.000 0.863 196 L CB 0.722 42.809 42.059 0.048 0.000 1.140 196 L HN 0.972 nan 8.230 nan 0.000 0.463 197 T N 1.677 116.266 114.554 0.058 0.000 2.754 197 T HA 0.365 4.715 4.350 -0.000 0.000 0.286 197 T C -2.323 172.393 174.700 0.028 0.000 0.997 197 T CA -1.551 60.577 62.100 0.046 0.000 0.982 197 T CB 0.909 69.810 68.868 0.055 0.000 1.027 197 T HN 0.381 nan 8.240 nan 0.000 0.529 198 P HA 0.198 nan 4.420 nan 0.000 0.275 198 P C -0.461 176.808 177.300 -0.052 0.000 1.227 198 P CA -0.607 62.483 63.100 -0.016 0.000 0.781 198 P CB 0.575 32.263 31.700 -0.019 0.000 0.906 199 K N 3.953 124.311 120.400 -0.069 0.000 2.511 199 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 199 K C -0.014 176.458 176.600 -0.213 0.000 1.008 199 K CA 0.502 56.708 56.287 -0.134 0.000 1.050 199 K CB -0.058 32.385 32.500 -0.095 0.000 0.889 199 K HN 0.437 nan 8.250 nan 0.000 0.484 200 M N 2.129 121.473 119.600 -0.426 0.000 2.690 200 M HA 0.290 4.770 4.480 -0.000 0.000 0.302 200 M C -0.499 175.496 176.300 -0.508 0.000 1.234 200 M CA -1.057 53.977 55.300 -0.443 0.000 0.853 200 M CB 2.035 34.351 32.600 -0.473 0.000 1.748 200 M HN 0.371 nan 8.290 nan 0.000 0.469 201 T N 1.238 115.632 114.554 -0.266 0.000 2.799 201 T HA 0.441 4.791 4.350 -0.000 0.000 0.286 201 T C 0.474 175.142 174.700 -0.053 0.000 0.973 201 T CA -0.469 61.532 62.100 -0.165 0.000 1.035 201 T CB 1.200 70.012 68.868 -0.092 0.000 0.932 201 T HN 0.810 nan 8.240 nan 0.000 0.469 202 G N 1.331 110.074 108.800 -0.095 0.000 2.353 202 G HA2 0.352 4.312 3.960 -0.000 0.000 0.239 202 G HA3 0.352 4.312 3.960 -0.000 0.000 0.239 202 G C -0.256 174.610 174.900 -0.056 0.000 1.295 202 G CA -0.314 44.658 45.100 -0.212 0.000 0.884 202 G HN 0.651 nan 8.290 nan 0.000 0.537 203 V N 4.837 124.848 119.914 0.161 0.000 2.320 203 V HA 0.122 4.242 4.120 -0.000 0.000 0.257 203 V C 0.109 176.337 176.094 0.224 0.000 0.996 203 V CA -0.800 61.597 62.300 0.161 0.000 0.928 203 V CB 0.409 32.333 31.823 0.169 0.000 1.169 203 V HN 0.741 nan 8.190 nan 0.000 0.475 204 M N 2.834 122.532 119.600 0.164 0.000 2.243 204 M HA 0.045 4.525 4.480 -0.000 0.000 0.365 204 M C 0.719 177.098 176.300 0.131 0.000 1.327 204 M CA 0.851 56.262 55.300 0.185 0.000 0.918 204 M CB -0.450 32.212 32.600 0.102 0.000 1.894 204 M HN 0.815 nan 8.290 nan 0.000 0.473 205 E N 0.000 120.271 120.200 0.119 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.441 56.400 0.068 0.000 0.976 205 E CB 0.000 29.725 29.700 0.042 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440