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_E 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 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 V N 1.270 121.070 119.914 -0.189 0.000 2.398 2 V HA 0.864 4.984 4.120 0.000 0.000 0.286 2 V C 0.469 176.497 176.094 -0.111 0.000 1.026 2 V CA -0.115 62.074 62.300 -0.186 0.000 0.868 2 V CB 1.387 32.997 31.823 -0.355 0.000 0.982 2 V HN 1.187 nan 8.190 nan 0.000 0.443 3 A N 5.499 128.284 122.820 -0.057 0.000 2.414 3 A HA 0.855 5.175 4.320 0.000 0.000 0.306 3 A C -0.863 176.710 177.584 -0.019 0.000 1.054 3 A CA -0.670 51.346 52.037 -0.036 0.000 0.724 3 A CB 1.205 20.194 19.000 -0.019 0.000 1.267 3 A HN 0.756 nan 8.150 nan 0.000 0.418 4 L N 1.507 122.718 121.223 -0.020 0.000 2.418 4 L HA 0.404 4.744 4.340 0.000 0.000 0.265 4 L C 1.575 178.445 176.870 -0.000 0.000 1.143 4 L CA -0.127 54.707 54.840 -0.010 0.000 0.809 4 L CB 1.122 43.168 42.059 -0.021 0.000 1.124 4 L HN 0.951 nan 8.230 nan 0.000 0.456 5 G N 0.970 109.774 108.800 0.007 0.000 2.920 5 G HA2 0.381 4.341 3.960 0.000 0.000 0.208 5 G HA3 0.381 4.341 3.960 0.000 0.000 0.208 5 G C 0.293 175.202 174.900 0.014 0.000 1.159 5 G CA 0.653 45.760 45.100 0.012 0.000 0.784 5 G HN 0.681 nan 8.290 nan 0.000 0.535 6 A N -1.061 121.763 122.820 0.008 0.000 2.587 6 A HA 0.643 4.963 4.320 0.000 0.000 0.293 6 A C 0.553 178.136 177.584 -0.002 0.000 1.087 6 A CA 0.298 52.341 52.037 0.010 0.000 0.692 6 A CB 0.754 19.758 19.000 0.007 0.000 1.291 6 A HN 0.374 nan 8.150 nan 0.000 0.407 7 T N -1.639 112.917 114.554 0.003 0.000 3.134 7 T HA 0.458 4.808 4.350 0.000 0.000 0.260 7 T C 0.348 175.031 174.700 -0.029 0.000 1.027 7 T CA 0.291 62.389 62.100 -0.003 0.000 0.913 7 T CB -0.503 68.375 68.868 0.016 0.000 1.046 7 T HN 1.278 nan 8.240 nan 0.000 0.553 8 R N -1.038 119.432 120.500 -0.049 0.000 2.829 8 R HA 0.572 4.912 4.340 0.000 0.000 0.283 8 R C -2.675 173.571 176.300 -0.089 0.000 1.013 8 R CA -0.761 55.277 56.100 -0.104 0.000 0.848 8 R CB 0.734 30.984 30.300 -0.083 0.000 1.291 8 R HN 0.041 nan 8.270 nan 0.000 0.496 9 V N 1.817 121.654 119.914 -0.129 0.000 2.808 9 V HA 0.489 4.610 4.120 0.000 0.000 0.308 9 V C -0.653 175.411 176.094 -0.051 0.000 1.099 9 V CA -0.948 61.302 62.300 -0.083 0.000 0.920 9 V CB 2.192 33.961 31.823 -0.091 0.000 1.014 9 V HN 0.559 nan 8.190 nan 0.000 0.425 10 I N 3.976 124.541 120.570 -0.009 0.000 2.330 10 I HA 0.341 4.511 4.170 0.000 0.000 0.289 10 I C -0.831 175.297 176.117 0.018 0.000 1.001 10 I CA -0.543 60.779 61.300 0.038 0.000 1.193 10 I CB 1.170 39.171 38.000 0.003 0.000 1.345 10 I HN 0.669 nan 8.210 nan 0.000 0.461 11 Y N 8.797 129.062 120.300 -0.059 0.000 2.434 11 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 11 Y C -2.177 173.678 175.900 -0.075 0.000 0.965 11 Y CA -2.204 55.867 58.100 -0.049 0.000 1.205 11 Y CB 1.315 39.741 38.460 -0.056 0.000 1.121 11 Y HN 0.393 nan 8.280 nan 0.000 0.507 12 P HA 0.135 nan 4.420 nan 0.000 0.276 12 P C -0.940 176.283 177.300 -0.128 0.000 1.264 12 P CA -0.070 62.933 63.100 -0.161 0.000 0.769 12 P CB 0.739 32.341 31.700 -0.164 0.000 0.840 13 A N 3.925 126.604 122.820 -0.235 0.000 2.566 13 A HA 0.393 4.713 4.320 0.000 0.000 0.245 13 A C 1.589 179.175 177.584 0.003 0.000 1.056 13 A CA 1.183 53.104 52.037 -0.193 0.000 0.757 13 A CB -1.264 17.518 19.000 -0.364 0.000 0.979 13 A HN 0.824 nan 8.150 nan 0.000 0.508 14 G N 1.042 109.920 108.800 0.130 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 0.285 175.229 174.900 0.073 0.000 1.061 14 G CA 0.035 45.186 45.100 0.086 0.000 0.657 14 G HN 0.913 nan 8.290 nan 0.000 0.508 15 Q N 1.121 120.924 119.800 0.004 0.000 2.310 15 Q HA 0.095 4.435 4.340 0.000 0.000 0.315 15 Q C 1.274 177.298 176.000 0.040 0.000 1.081 15 Q CA 0.928 56.691 55.803 -0.068 0.000 0.981 15 Q CB 1.092 29.656 28.738 -0.291 0.000 1.184 15 Q HN 0.656 nan 8.270 nan 0.000 0.389 16 K N 1.884 122.306 120.400 0.036 0.000 2.217 16 K HA -0.156 4.164 4.320 0.000 0.000 0.202 16 K C 0.138 176.825 176.600 0.145 0.000 1.051 16 K CA 1.194 57.534 56.287 0.089 0.000 0.952 16 K CB 0.432 32.961 32.500 0.048 0.000 0.736 16 K HN 0.736 nan 8.250 nan 0.000 0.453 17 Q N -1.497 118.343 119.800 0.067 0.000 2.617 17 Q HA 0.338 4.678 4.340 0.000 0.000 0.270 17 Q C -1.605 174.361 176.000 -0.056 0.000 0.967 17 Q CA -0.997 54.872 55.803 0.110 0.000 0.887 17 Q CB 1.622 30.424 28.738 0.106 0.000 1.516 17 Q HN -0.146 nan 8.270 nan 0.000 0.395 18 V N 1.715 121.622 119.914 -0.012 0.000 2.815 18 V HA 0.572 4.692 4.120 0.000 0.000 0.314 18 V C -0.631 175.476 176.094 0.022 0.000 1.064 18 V CA -0.586 61.665 62.300 -0.081 0.000 0.952 18 V CB 1.825 33.550 31.823 -0.163 0.000 1.020 18 V HN 0.850 nan 8.190 nan 0.000 0.439 19 Q N 2.877 122.675 119.800 -0.003 0.000 2.377 19 Q HA 0.854 5.194 4.340 0.000 0.000 0.271 19 Q C -1.584 174.421 176.000 0.008 0.000 1.077 19 Q CA -0.871 54.938 55.803 0.011 0.000 0.820 19 Q CB 2.935 31.673 28.738 0.000 0.000 1.347 19 Q HN 0.501 nan 8.270 nan 0.000 0.444 20 L N 0.975 122.207 121.223 0.014 0.000 2.370 20 L HA 0.852 5.192 4.340 0.000 0.000 0.266 20 L C -1.488 175.393 176.870 0.018 0.000 1.002 20 L CA -0.538 54.309 54.840 0.012 0.000 0.818 20 L CB 2.224 44.288 42.059 0.009 0.000 1.325 20 L HN 0.924 nan 8.230 nan 0.000 0.418 21 A N 3.674 126.504 122.820 0.018 0.000 2.303 21 A HA 0.822 5.142 4.320 0.000 0.000 0.317 21 A C -1.229 176.376 177.584 0.035 0.000 1.149 21 A CA -0.473 51.579 52.037 0.025 0.000 0.822 21 A CB 1.123 20.135 19.000 0.019 0.000 1.131 21 A HN 0.626 nan 8.150 nan 0.000 0.493 22 V N 0.589 120.537 119.914 0.056 0.000 2.709 22 V HA 0.790 4.910 4.120 0.000 0.000 0.308 22 V C -0.062 176.072 176.094 0.067 0.000 1.062 22 V CA -0.396 61.944 62.300 0.067 0.000 0.901 22 V CB 1.649 33.550 31.823 0.129 0.000 1.003 22 V HN 1.057 nan 8.190 nan 0.000 0.425 23 T N 1.984 116.564 114.554 0.044 0.000 2.916 23 T HA 0.509 4.859 4.350 0.000 0.000 0.298 23 T C -1.213 173.508 174.700 0.034 0.000 1.031 23 T CA -0.510 61.618 62.100 0.046 0.000 0.993 23 T CB 1.608 70.496 68.868 0.033 0.000 1.045 23 T HN 0.801 nan 8.240 nan 0.000 0.454 24 N N 3.704 122.439 118.700 0.057 0.000 2.469 24 N HA 0.376 5.116 4.740 0.000 0.000 0.253 24 N C 0.535 176.092 175.510 0.078 0.000 0.970 24 N CA -0.509 52.583 53.050 0.069 0.000 0.940 24 N CB 1.074 39.642 38.487 0.135 0.000 1.128 24 N HN 0.588 nan 8.380 nan 0.000 0.503 25 N N 1.632 120.370 118.700 0.064 0.000 2.092 25 N HA -0.078 4.662 4.740 0.000 0.000 0.189 25 N C -0.675 174.880 175.510 0.075 0.000 1.040 25 N CA 0.915 54.001 53.050 0.059 0.000 0.845 25 N CB -0.305 38.208 38.487 0.044 0.000 1.017 25 N HN 0.618 nan 8.380 nan 0.000 0.426 26 D N 2.000 122.464 120.400 0.108 0.000 2.950 26 D HA -0.085 4.555 4.640 0.000 0.000 0.265 26 D C 0.665 177.010 176.300 0.074 0.000 1.405 26 D CA 0.412 54.475 54.000 0.105 0.000 0.998 26 D CB -0.155 40.747 40.800 0.169 0.000 1.154 26 D HN 0.321 nan 8.370 nan 0.000 0.586 27 E N 1.616 121.845 120.200 0.049 0.000 2.284 27 E HA -0.209 4.141 4.350 0.000 0.000 0.200 27 E C 0.191 176.805 176.600 0.023 0.000 1.008 27 E CA 0.890 57.310 56.400 0.034 0.000 0.829 27 E CB -0.145 29.570 29.700 0.025 0.000 0.744 27 E HN 0.651 nan 8.360 nan 0.000 0.491 28 N N -0.889 117.819 118.700 0.014 0.000 2.664 28 N HA 0.218 4.958 4.740 0.000 0.000 0.268 28 N C -1.662 173.820 175.510 -0.047 0.000 1.222 28 N CA -0.485 52.558 53.050 -0.011 0.000 0.805 28 N CB 1.429 39.910 38.487 -0.010 0.000 1.399 28 N HN -0.016 nan 8.380 nan 0.000 0.547 29 S N -0.057 115.589 115.700 -0.089 0.000 2.677 29 S HA 0.060 4.530 4.470 0.000 0.000 0.328 29 S C -0.781 173.629 174.600 -0.317 0.000 0.762 29 S CA -0.815 57.253 58.200 -0.219 0.000 0.740 29 S CB 0.264 63.301 63.200 -0.272 0.000 1.010 29 S HN 0.360 nan 8.310 nan 0.000 0.528 30 T N 3.362 117.748 114.554 -0.280 0.000 2.828 30 T HA 0.614 4.964 4.350 0.000 0.000 0.290 30 T C -0.798 173.676 174.700 -0.376 0.000 1.019 30 T CA 0.038 62.017 62.100 -0.201 0.000 1.031 30 T CB 0.190 69.003 68.868 -0.091 0.000 1.001 30 T HN 0.620 nan 8.240 nan 0.000 0.531 31 Y N -0.419 119.867 120.300 -0.024 0.000 2.562 31 Y HA 0.508 5.058 4.550 0.000 0.000 0.345 31 Y C -0.547 175.293 175.900 -0.100 0.000 1.045 31 Y CA -1.171 56.897 58.100 -0.053 0.000 1.028 31 Y CB 1.702 40.128 38.460 -0.057 0.000 1.297 31 Y HN 0.344 nan 8.280 nan 0.000 0.463 32 L N 4.319 125.594 121.223 0.088 0.000 2.287 32 L HA 0.444 4.784 4.340 0.000 0.000 0.287 32 L C -1.067 175.703 176.870 -0.166 0.000 1.022 32 L CA -0.764 54.038 54.840 -0.064 0.000 0.814 32 L CB 0.838 42.886 42.059 -0.018 0.000 1.217 32 L HN 0.430 nan 8.230 nan 0.000 0.420 33 I N 3.807 124.094 120.570 -0.472 0.000 2.325 33 I HA 0.293 4.463 4.170 0.000 0.000 0.291 33 I C -0.034 175.899 176.117 -0.307 0.000 1.019 33 I CA -0.068 60.909 61.300 -0.538 0.000 1.302 33 I CB 1.223 38.515 38.000 -1.180 0.000 1.401 33 I HN 0.679 nan 8.210 nan 0.000 0.485 34 Q N 4.440 124.206 119.800 -0.057 0.000 2.309 34 Q HA 0.500 4.840 4.340 0.000 0.000 0.270 34 Q C -1.286 174.863 176.000 0.248 0.000 1.023 34 Q CA -0.295 55.576 55.803 0.114 0.000 0.758 34 Q CB 1.731 30.554 28.738 0.142 0.000 1.247 34 Q HN 0.742 nan 8.270 nan 0.000 0.455 35 S N 2.932 118.793 115.700 0.268 0.000 2.568 35 S HA 0.831 5.301 4.470 0.000 0.000 0.302 35 S C -1.327 173.512 174.600 0.399 0.000 1.082 35 S CA -0.685 57.651 58.200 0.227 0.000 1.009 35 S CB 0.941 64.214 63.200 0.122 0.000 1.069 35 S HN 0.669 nan 8.310 nan 0.000 0.500 36 W N -0.442 120.896 121.300 0.064 0.000 2.937 36 W HA 0.767 5.427 4.660 0.000 0.000 0.360 36 W C -2.631 173.942 176.519 0.090 0.000 1.215 36 W CA -1.040 56.349 57.345 0.074 0.000 1.183 36 W CB 0.433 29.931 29.460 0.062 0.000 1.458 36 W HN 0.430 nan 8.180 nan 0.000 0.574 37 V N 1.972 122.049 119.914 0.272 0.000 2.577 37 V HA 0.370 4.490 4.120 0.000 0.000 0.303 37 V C -0.493 175.835 176.094 0.389 0.000 1.042 37 V CA -0.841 61.569 62.300 0.183 0.000 0.872 37 V CB 1.305 33.227 31.823 0.165 0.000 0.998 37 V HN 0.618 nan 8.190 nan 0.000 0.423 38 E N 2.813 123.234 120.200 0.369 0.000 2.227 38 E HA 0.426 4.776 4.350 0.000 0.000 0.268 38 E C -0.533 176.284 176.600 0.362 0.000 0.990 38 E CA -0.754 55.874 56.400 0.380 0.000 0.856 38 E CB 1.439 31.345 29.700 0.342 0.000 1.159 38 E HN 0.840 nan 8.360 nan 0.000 0.401 39 N N 0.201 119.033 118.700 0.220 0.000 2.418 39 N HA 0.165 4.905 4.740 0.000 0.000 0.283 39 N C 0.636 176.114 175.510 -0.054 0.000 1.267 39 N CA 0.020 53.007 53.050 -0.106 0.000 0.975 39 N CB 0.083 38.473 38.487 -0.162 0.000 1.167 39 N HN 0.455 nan 8.380 nan 0.000 0.581 40 A N -0.652 122.019 122.820 -0.248 0.000 1.948 40 A HA -0.201 4.119 4.320 0.000 0.000 0.220 40 A C 1.258 178.877 177.584 0.059 0.000 1.177 40 A CA 1.817 53.844 52.037 -0.017 0.000 0.636 40 A CB -0.845 18.100 19.000 -0.092 0.000 0.815 40 A HN 0.742 nan 8.150 nan 0.000 0.449 41 D N -1.455 118.947 120.400 0.004 0.000 2.363 41 D HA 0.221 4.861 4.640 0.000 0.000 0.226 41 D C 1.406 177.712 176.300 0.010 0.000 1.020 41 D CA 1.092 55.098 54.000 0.010 0.000 0.892 41 D CB 0.016 40.817 40.800 0.002 0.000 0.900 41 D HN 0.652 nan 8.370 nan 0.000 0.531 42 G N 0.978 109.798 108.800 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 0.479 175.422 174.900 0.072 0.000 0.979 42 G CA 0.447 45.565 45.100 0.030 0.000 0.641 42 G HN 0.437 nan 8.290 nan 0.000 0.530 43 V N -0.721 119.236 119.914 0.072 0.000 2.567 43 V HA 0.771 4.891 4.120 0.000 0.000 0.289 43 V C 0.501 176.670 176.094 0.125 0.000 1.049 43 V CA -0.821 61.524 62.300 0.074 0.000 0.969 43 V CB 1.231 33.080 31.823 0.043 0.000 0.995 43 V HN 0.216 nan 8.190 nan 0.000 0.471 44 K N 4.918 125.385 120.400 0.112 0.000 2.121 44 K HA 0.231 4.551 4.320 0.000 0.000 0.235 44 K C -0.256 176.412 176.600 0.113 0.000 1.200 44 K CA -0.062 56.313 56.287 0.146 0.000 1.115 44 K CB -0.590 31.942 32.500 0.053 0.000 1.474 44 K HN 0.969 nan 8.250 nan 0.000 0.295 45 D N -0.704 119.782 120.400 0.142 0.000 2.478 45 D HA 0.167 4.807 4.640 0.000 0.000 0.269 45 D C 0.986 177.351 176.300 0.108 0.000 1.232 45 D CA -0.893 53.169 54.000 0.103 0.000 1.059 45 D CB 0.460 41.325 40.800 0.108 0.000 1.104 45 D HN 0.173 nan 8.370 nan 0.000 0.566 46 G N -1.483 107.348 108.800 0.052 0.000 3.523 46 G HA2 0.010 3.970 3.960 0.000 0.000 0.270 46 G HA3 0.010 3.970 3.960 0.000 0.000 0.270 46 G C 1.120 175.979 174.900 -0.067 0.000 1.134 46 G CA -0.388 44.723 45.100 0.018 0.000 0.825 46 G HN 0.142 nan 8.290 nan 0.000 0.534 47 R N -0.019 120.445 120.500 -0.060 0.000 2.133 47 R HA -0.028 4.312 4.340 0.000 0.000 0.247 47 R C -0.205 175.594 176.300 -0.835 0.000 1.151 47 R CA 1.065 56.953 56.100 -0.353 0.000 0.971 47 R CB -0.289 29.944 30.300 -0.112 0.000 0.866 47 R HN 0.378 nan 8.270 nan 0.000 0.447 48 F N -1.476 118.357 119.950 -0.195 0.000 2.565 48 F HA 0.500 5.027 4.527 0.000 0.000 0.313 48 F C -0.388 175.364 175.800 -0.079 0.000 1.091 48 F CA -1.039 56.822 58.000 -0.231 0.000 0.915 48 F CB 1.696 40.478 39.000 -0.362 0.000 1.208 48 F HN -0.296 nan 8.300 nan 0.000 0.453 49 I N 2.885 123.510 120.570 0.091 0.000 2.545 49 I HA 0.565 4.735 4.170 0.000 0.000 0.292 49 I C -1.136 175.054 176.117 0.121 0.000 1.040 49 I CA -1.047 60.313 61.300 0.100 0.000 1.068 49 I CB 2.154 40.185 38.000 0.052 0.000 1.251 49 I HN 0.182 nan 8.210 nan 0.000 0.424 50 V N 3.526 123.520 119.914 0.134 0.000 2.581 50 V HA 0.685 4.805 4.120 0.000 0.000 0.303 50 V C -0.030 176.139 176.094 0.126 0.000 1.041 50 V CA -0.444 61.933 62.300 0.128 0.000 0.907 50 V CB 1.943 33.846 31.823 0.134 0.000 0.994 50 V HN 0.884 nan 8.190 nan 0.000 0.442 51 T N 2.043 116.659 114.554 0.103 0.000 2.909 51 T HA 0.629 4.979 4.350 0.000 0.000 0.299 51 T C -3.144 171.578 174.700 0.037 0.000 1.073 51 T CA -2.126 60.025 62.100 0.085 0.000 0.999 51 T CB 2.384 71.282 68.868 0.051 0.000 1.098 51 T HN 0.466 nan 8.240 nan 0.000 0.477 52 P HA 0.270 nan 4.420 nan 0.000 0.280 52 P C -1.865 175.596 177.300 0.269 0.000 1.244 52 P CA -1.686 61.482 63.100 0.113 0.000 0.784 52 P CB 0.774 32.511 31.700 0.062 0.000 0.913 53 P HA -0.061 nan 4.420 nan 0.000 0.221 53 P C 0.162 177.590 177.300 0.214 0.000 1.145 53 P CA 1.146 64.366 63.100 0.200 0.000 0.795 53 P CB 0.342 32.126 31.700 0.139 0.000 0.775 54 L N -0.384 120.993 121.223 0.255 0.000 2.676 54 L HA 0.512 4.852 4.340 0.000 0.000 0.262 54 L C -1.427 175.607 176.870 0.273 0.000 0.932 54 L CA -0.977 53.967 54.840 0.174 0.000 0.932 54 L CB 1.266 43.385 42.059 0.100 0.000 1.355 54 L HN -0.055 nan 8.230 nan 0.000 0.421 55 F N 2.998 122.985 119.950 0.062 0.000 2.773 55 F HA 0.960 5.487 4.527 0.000 0.000 0.314 55 F C -1.019 174.820 175.800 0.065 0.000 1.160 55 F CA -0.615 57.418 58.000 0.055 0.000 0.920 55 F CB 0.914 39.943 39.000 0.049 0.000 1.323 55 F HN 0.619 nan 8.300 nan 0.000 0.457 56 A N 2.501 125.440 122.820 0.197 0.000 2.312 56 A HA 0.843 5.163 4.320 0.000 0.000 0.328 56 A C -0.863 176.847 177.584 0.211 0.000 1.158 56 A CA -0.835 51.264 52.037 0.103 0.000 0.821 56 A CB 1.013 20.067 19.000 0.090 0.000 1.170 56 A HN 0.788 nan 8.150 nan 0.000 0.490 57 M N 2.574 122.260 119.600 0.144 0.000 2.053 57 M HA 0.292 4.772 4.480 0.000 0.000 0.297 57 M C -0.532 175.850 176.300 0.138 0.000 0.921 57 M CA -0.172 55.239 55.300 0.184 0.000 0.918 57 M CB 1.612 34.330 32.600 0.197 0.000 1.499 57 M HN 0.727 nan 8.290 nan 0.000 0.422 58 K N 2.495 122.957 120.400 0.103 0.000 2.253 58 K HA 0.563 4.883 4.320 0.000 0.000 0.277 58 K C 0.519 177.155 176.600 0.060 0.000 1.053 58 K CA 0.353 56.676 56.287 0.060 0.000 0.892 58 K CB 1.012 33.538 32.500 0.043 0.000 1.102 58 K HN 0.869 nan 8.250 nan 0.000 0.469 59 G N 3.261 112.090 108.800 0.049 0.000 2.740 59 G HA2 -0.304 3.656 3.960 0.000 0.000 0.250 59 G HA3 -0.304 3.656 3.960 0.000 0.000 0.250 59 G C -0.928 174.017 174.900 0.074 0.000 1.358 59 G CA -0.587 44.543 45.100 0.051 0.000 0.897 59 G HN 0.684 nan 8.290 nan 0.000 0.567 60 K N 1.034 121.470 120.400 0.060 0.000 2.366 60 K HA 0.197 4.517 4.320 0.000 0.000 0.279 60 K C 0.523 177.159 176.600 0.060 0.000 1.098 60 K CA 0.644 56.967 56.287 0.060 0.000 1.087 60 K CB 0.375 32.902 32.500 0.045 0.000 0.901 60 K HN 0.455 nan 8.250 nan 0.000 0.463 61 K N 1.805 122.248 120.400 0.073 0.000 2.469 61 K HA 0.349 4.669 4.320 0.000 0.000 0.268 61 K C -1.165 175.479 176.600 0.073 0.000 1.027 61 K CA -0.705 55.626 56.287 0.073 0.000 0.893 61 K CB 2.301 34.857 32.500 0.094 0.000 1.460 61 K HN 0.416 nan 8.250 nan 0.000 0.449 62 E N 1.405 121.645 120.200 0.067 0.000 2.304 62 E HA 0.345 4.695 4.350 0.000 0.000 0.277 62 E C -1.670 174.962 176.600 0.052 0.000 0.898 62 E CA -0.370 56.065 56.400 0.059 0.000 0.764 62 E CB 1.795 31.518 29.700 0.038 0.000 1.216 62 E HN 0.660 nan 8.360 nan 0.000 0.419 63 N N 0.160 118.895 118.700 0.058 0.000 2.774 63 N HA 0.498 5.238 4.740 0.000 0.000 0.264 63 N C -1.632 173.870 175.510 -0.013 0.000 1.415 63 N CA -0.547 52.503 53.050 0.001 0.000 0.815 63 N CB 1.930 40.394 38.487 -0.038 0.000 1.514 63 N HN 0.128 nan 8.380 nan 0.000 0.523 64 T N 0.855 115.361 114.554 -0.079 0.000 2.792 64 T HA 0.485 4.835 4.350 0.000 0.000 0.280 64 T C -0.587 174.066 174.700 -0.079 0.000 0.990 64 T CA -0.546 61.522 62.100 -0.053 0.000 0.960 64 T CB 0.463 69.305 68.868 -0.044 0.000 0.939 64 T HN 0.139 nan 8.240 nan 0.000 0.439 65 L N 3.592 124.810 121.223 -0.008 0.000 2.307 65 L HA 0.569 4.909 4.340 0.000 0.000 0.282 65 L C 0.461 177.344 176.870 0.023 0.000 1.051 65 L CA -0.749 54.104 54.840 0.022 0.000 0.804 65 L CB 1.054 43.163 42.059 0.084 0.000 1.197 65 L HN 0.412 nan 8.230 nan 0.000 0.431 66 R N 3.422 123.942 120.500 0.033 0.000 2.393 66 R HA 0.527 4.867 4.340 0.000 0.000 0.315 66 R C -1.234 175.125 176.300 0.098 0.000 0.952 66 R CA -0.820 55.311 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 4.542 125.199 120.570 0.146 0.000 2.304 67 I HA 0.219 4.389 4.170 0.000 0.000 0.291 67 I C -0.227 176.090 176.117 0.333 0.000 1.018 67 I CA -0.049 61.379 61.300 0.214 0.000 1.260 67 I CB 0.912 39.045 38.000 0.223 0.000 1.390 67 I HN 0.328 nan 8.210 nan 0.000 0.475 68 L N 5.002 126.362 121.223 0.228 0.000 2.309 68 L HA 0.434 4.774 4.340 0.000 0.000 0.282 68 L C -0.041 176.868 176.870 0.064 0.000 1.036 68 L CA -0.898 54.059 54.840 0.195 0.000 0.806 68 L CB 1.194 43.312 42.059 0.099 0.000 1.220 68 L HN 0.463 nan 8.230 nan 0.000 0.429 69 D N 1.984 122.408 120.400 0.041 0.000 2.338 69 D HA 0.266 4.906 4.640 0.000 0.000 0.255 69 D C 0.455 176.560 176.300 -0.325 0.000 1.237 69 D CA 0.011 53.816 54.000 -0.326 0.000 0.883 69 D CB 1.863 42.669 40.800 0.010 0.000 1.087 69 D HN 0.628 nan 8.370 nan 0.000 0.485 70 A N 3.237 125.741 122.820 -0.527 0.000 2.063 70 A HA 0.047 4.367 4.320 0.000 0.000 0.211 70 A C 1.360 178.736 177.584 -0.348 0.000 1.177 70 A CA 0.123 51.964 52.037 -0.327 0.000 0.759 70 A CB -0.155 18.686 19.000 -0.266 0.000 0.857 70 A HN 0.518 nan 8.150 nan 0.000 0.468 71 T N 1.785 115.999 114.554 -0.567 0.000 2.759 71 T HA 0.021 4.371 4.350 0.000 0.000 0.273 71 T C -0.001 174.527 174.700 -0.286 0.000 0.938 71 T CA -0.159 61.671 62.100 -0.450 0.000 1.197 71 T CB -1.361 67.118 68.868 -0.648 0.000 0.887 71 T HN 0.437 nan 8.240 nan 0.000 0.540 72 N N 5.402 124.000 118.700 -0.170 0.000 2.874 72 N HA -0.025 4.715 4.740 0.000 0.000 0.316 72 N C 0.114 175.588 175.510 -0.060 0.000 1.205 72 N CA -0.453 52.544 53.050 -0.090 0.000 1.180 72 N CB -0.286 38.164 38.487 -0.062 0.000 1.450 72 N HN 0.674 nan 8.380 nan 0.000 0.528 73 N N 0.678 119.348 118.700 -0.050 0.000 2.701 73 N HA -0.247 4.493 4.740 0.000 0.000 0.250 73 N C -0.180 175.322 175.510 -0.013 0.000 1.046 73 N CA 0.770 53.831 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 -0.584 119.171 119.800 -0.074 0.000 2.280 74 Q HA 0.259 4.599 4.340 0.000 0.000 0.202 74 Q C 0.091 176.069 176.000 -0.037 0.000 0.903 74 Q CA 0.250 56.024 55.803 -0.048 0.000 0.948 74 Q CB 0.466 29.168 28.738 -0.060 0.000 1.058 74 Q HN 0.519 nan 8.270 nan 0.000 0.493 75 L N 0.531 121.723 121.223 -0.052 0.000 2.352 75 L HA 0.472 4.812 4.340 0.000 0.000 0.269 75 L C -2.192 174.735 176.870 0.096 0.000 1.034 75 L CA -2.604 52.235 54.840 -0.001 0.000 0.806 75 L CB 0.708 42.686 42.059 -0.135 0.000 1.244 75 L HN -0.178 nan 8.230 nan 0.000 0.447 76 P HA -0.015 nan 4.420 nan 0.000 0.264 76 P C -0.408 176.986 177.300 0.157 0.000 1.183 76 P CA -0.000 63.167 63.100 0.112 0.000 0.763 76 P CB 0.435 32.193 31.700 0.098 0.000 0.807 77 Q N 1.659 121.523 119.800 0.106 0.000 2.282 77 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 77 Q C 0.542 176.561 176.000 0.033 0.000 0.878 77 Q CA 0.532 56.393 55.803 0.096 0.000 0.944 77 Q CB 0.245 29.030 28.738 0.079 0.000 1.100 77 Q HN 0.586 nan 8.270 nan 0.000 0.509 78 D N 0.009 120.418 120.400 0.015 0.000 2.389 78 D HA -0.010 4.630 4.640 0.000 0.000 0.206 78 D C 0.727 176.982 176.300 -0.075 0.000 1.055 78 D CA 0.136 54.119 54.000 -0.028 0.000 0.856 78 D CB 0.449 41.235 40.800 -0.022 0.000 0.957 78 D HN 0.168 nan 8.370 nan 0.000 0.509 79 R N -0.432 120.038 120.500 -0.051 0.000 2.781 79 R HA 0.511 4.851 4.340 0.000 0.000 0.269 79 R C -0.966 175.326 176.300 -0.014 0.000 1.025 79 R CA -0.847 55.191 56.100 -0.104 0.000 0.914 79 R CB 1.247 31.495 30.300 -0.086 0.000 1.236 79 R HN -0.208 nan 8.270 nan 0.000 0.465 80 E N 0.817 121.001 120.200 -0.027 0.000 2.374 80 E HA 0.259 4.609 4.350 0.000 0.000 0.260 80 E C -0.660 176.169 176.600 0.382 0.000 1.101 80 E CA -0.449 56.053 56.400 0.170 0.000 0.907 80 E CB 1.362 31.158 29.700 0.160 0.000 1.014 80 E HN 0.396 nan 8.360 nan 0.000 0.427 81 S N 1.438 117.436 115.700 0.496 0.000 2.473 81 S HA 0.282 4.752 4.470 0.000 0.000 0.307 81 S C -0.827 174.002 174.600 0.382 0.000 1.094 81 S CA -0.769 57.713 58.200 0.469 0.000 1.070 81 S CB 0.921 64.439 63.200 0.530 0.000 1.019 81 S HN 0.324 nan 8.310 nan 0.000 0.480 82 L N 3.915 125.150 121.223 0.019 0.000 2.331 82 L HA 0.670 5.010 4.340 0.000 0.000 0.278 82 L C -1.478 175.057 176.870 -0.559 0.000 1.106 82 L CA 0.356 54.932 54.840 -0.440 0.000 0.824 82 L CB -0.462 41.098 42.059 -0.833 0.000 1.142 82 L HN 0.545 nan 8.230 nan 0.000 0.443 83 F N 3.080 122.676 119.950 -0.590 0.000 2.629 83 F HA 0.565 5.092 4.527 0.000 0.000 0.316 83 F C -1.186 174.175 175.800 -0.731 0.000 1.081 83 F CA -0.278 57.461 58.000 -0.436 0.000 0.954 83 F CB 1.562 40.357 39.000 -0.342 0.000 1.337 83 F HN 0.382 nan 8.300 nan 0.000 0.474 84 W N 2.579 123.867 121.300 -0.020 0.000 2.619 84 W HA 0.646 5.306 4.660 0.000 0.000 0.327 84 W C -0.740 175.682 176.519 -0.162 0.000 1.027 84 W CA -0.700 56.569 57.345 -0.127 0.000 1.233 84 W CB 1.827 31.215 29.460 -0.119 0.000 1.370 84 W HN 0.196 nan 8.180 nan 0.000 0.453 85 M N 4.234 123.815 119.600 -0.032 0.000 2.144 85 M HA 0.403 4.883 4.480 0.000 0.000 0.356 85 M C -1.279 174.867 176.300 -0.257 0.000 1.217 85 M CA 0.169 55.374 55.300 -0.159 0.000 1.087 85 M CB 0.278 32.783 32.600 -0.159 0.000 1.609 85 M HN 0.391 nan 8.290 nan 0.000 0.467 86 N N 3.200 121.569 118.700 -0.551 0.000 2.296 86 N HA 0.691 5.431 4.740 0.000 0.000 0.294 86 N C -1.822 173.285 175.510 -0.671 0.000 1.033 86 N CA -0.636 51.927 53.050 -0.811 0.000 0.839 86 N CB 2.348 39.800 38.487 -1.724 0.000 1.395 86 N HN 0.438 nan 8.380 nan 0.000 0.479 87 V N 1.698 121.381 119.914 -0.385 0.000 2.447 87 V HA 0.358 4.478 4.120 0.000 0.000 0.292 87 V C -0.345 175.671 176.094 -0.130 0.000 1.021 87 V CA -0.788 61.399 62.300 -0.189 0.000 0.850 87 V CB 1.369 33.128 31.823 -0.106 0.000 1.005 87 V HN 0.565 nan 8.190 nan 0.000 0.426 88 K N 3.605 123.989 120.400 -0.027 0.000 2.156 88 K HA 0.804 5.125 4.320 0.000 0.000 0.271 88 K C -0.201 176.380 176.600 -0.033 0.000 0.995 88 K CA -0.419 55.892 56.287 0.039 0.000 0.890 88 K CB 1.591 34.233 32.500 0.236 0.000 1.073 88 K HN 0.777 nan 8.250 nan 0.000 0.454 89 A N 6.237 129.010 122.820 -0.078 0.000 2.322 89 A HA 0.391 4.711 4.320 0.000 0.000 0.327 89 A C -0.471 177.128 177.584 0.025 0.000 1.394 89 A CA -0.771 51.173 52.037 -0.156 0.000 0.921 89 A CB -0.116 18.608 19.000 -0.460 0.000 1.153 89 A HN 0.780 nan 8.150 nan 0.000 0.523 90 I N 5.687 126.318 120.570 0.100 0.000 2.337 90 I HA 0.223 4.393 4.170 0.000 0.000 0.291 90 I C -1.501 174.753 176.117 0.228 0.000 1.046 90 I CA -1.672 59.709 61.300 0.135 0.000 1.324 90 I CB 1.432 39.471 38.000 0.066 0.000 1.409 90 I HN 0.537 nan 8.210 nan 0.000 0.494 91 P HA 0.177 nan 4.420 nan 0.000 0.333 91 P C -0.733 176.559 177.300 -0.013 0.000 1.343 91 P CA -0.238 62.897 63.100 0.059 0.000 0.761 91 P CB 0.491 32.227 31.700 0.060 0.000 1.701 92 S N -1.747 113.920 115.700 -0.055 0.000 2.549 92 S HA 0.487 4.957 4.470 0.000 0.000 0.280 92 S C -0.068 174.513 174.600 -0.032 0.000 1.109 92 S CA -0.925 57.249 58.200 -0.043 0.000 0.905 92 S CB 1.094 64.254 63.200 -0.067 0.000 1.081 92 S HN 0.371 nan 8.310 nan 0.000 0.477 93 M N 2.687 122.275 119.600 -0.020 0.000 2.184 93 M HA 0.207 4.687 4.480 0.000 0.000 0.351 93 M C -1.220 175.069 176.300 -0.019 0.000 1.395 93 M CA 0.066 55.357 55.300 -0.015 0.000 1.117 93 M CB -0.335 32.259 32.600 -0.010 0.000 1.708 93 M HN 0.704 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 0.085 4.725 4.640 0.000 0.000 0.256 94 D C 0.433 176.725 176.300 -0.013 0.000 1.193 94 D CA 0.191 54.180 54.000 -0.018 0.000 0.881 94 D CB 0.732 41.522 40.800 -0.016 0.000 1.143 94 D HN 0.374 nan 8.370 nan 0.000 0.473 95 K N 0.418 120.811 120.400 -0.013 0.000 2.525 95 K HA -0.013 4.307 4.320 0.000 0.000 0.192 95 K C 1.506 178.100 176.600 -0.009 0.000 1.029 95 K CA 0.137 56.418 56.287 -0.010 0.000 1.029 95 K CB 0.093 32.588 32.500 -0.009 0.000 0.814 95 K HN 0.331 nan 8.250 nan 0.000 0.503 96 S N -0.193 115.501 115.700 -0.010 0.000 2.439 96 S HA 0.050 4.520 4.470 0.000 0.000 0.224 96 S C 1.244 175.840 174.600 -0.007 0.000 1.029 96 S CA 0.254 58.449 58.200 -0.008 0.000 0.946 96 S CB 0.126 63.320 63.200 -0.010 0.000 0.797 96 S HN -0.017 nan 8.310 nan 0.000 0.504 97 K N 1.748 122.143 120.400 -0.007 0.000 2.440 97 K HA 0.360 4.680 4.320 0.000 0.000 0.206 97 K C 1.472 178.069 176.600 -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 2.184 123.404 121.223 -0.005 0.000 2.051 98 L HA -0.166 4.174 4.340 0.000 0.000 0.214 98 L C 1.225 178.092 176.870 -0.004 0.000 1.076 98 L CA 2.494 57.332 54.840 -0.004 0.000 0.758 98 L CB -0.932 41.124 42.059 -0.005 0.000 0.890 98 L HN 0.247 nan 8.230 nan 0.000 0.433 99 T N -2.940 111.612 114.554 -0.003 0.000 3.287 99 T HA 0.286 4.636 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 -0.479 61.619 62.100 -0.003 0.000 0.912 99 T CB 0.069 68.936 68.868 -0.003 0.000 1.071 99 T HN 0.400 nan 8.240 nan 0.000 0.578 100 E N 0.841 121.039 120.200 -0.002 0.000 2.320 100 E HA 0.440 4.790 4.350 0.000 0.000 0.264 100 E C -0.962 175.637 176.600 -0.001 0.000 0.923 100 E CA -1.191 55.208 56.400 -0.002 0.000 0.796 100 E CB 0.978 30.677 29.700 -0.002 0.000 1.262 100 E HN 0.056 nan 8.360 nan 0.000 0.428 101 N N 1.417 120.116 118.700 -0.001 0.000 2.406 101 N HA 0.175 4.915 4.740 0.000 0.000 0.251 101 N C -1.096 174.414 175.510 0.000 0.000 1.069 101 N CA 0.042 53.092 53.050 -0.001 0.000 0.947 101 N CB 0.828 39.315 38.487 -0.000 0.000 1.111 101 N HN 0.423 nan 8.380 nan 0.000 0.497 102 T N -0.804 113.750 114.554 0.000 0.000 2.916 102 T HA 0.704 5.054 4.350 0.000 0.000 0.292 102 T C -0.856 173.846 174.700 0.003 0.000 1.064 102 T CA -0.909 61.191 62.100 0.001 0.000 1.011 102 T CB 1.575 70.444 68.868 0.001 0.000 1.152 102 T HN 0.176 nan 8.240 nan 0.000 0.510 103 L N 0.794 122.020 121.223 0.005 0.000 2.406 103 L HA 0.590 4.930 4.340 0.000 0.000 0.272 103 L C -0.833 176.044 176.870 0.011 0.000 0.980 103 L CA -0.329 54.515 54.840 0.007 0.000 0.831 103 L CB 1.981 44.044 42.059 0.007 0.000 1.253 103 L HN 0.877 nan 8.230 nan 0.000 0.406 104 Q N 4.131 123.938 119.800 0.013 0.000 2.342 104 Q HA 0.665 5.005 4.340 0.000 0.000 0.267 104 Q C -1.483 174.533 176.000 0.026 0.000 1.038 104 Q CA -0.764 55.051 55.803 0.020 0.000 0.832 104 Q CB 2.393 31.142 28.738 0.020 0.000 1.323 104 Q HN 0.672 nan 8.270 nan 0.000 0.448 105 L N 1.037 122.281 121.223 0.035 0.000 2.334 105 L HA 0.824 5.164 4.340 0.000 0.000 0.272 105 L C -0.567 176.334 176.870 0.052 0.000 1.020 105 L CA -0.941 53.921 54.840 0.036 0.000 0.812 105 L CB 1.775 43.854 42.059 0.032 0.000 1.264 105 L HN 0.617 nan 8.230 nan 0.000 0.439 106 A N 3.449 126.295 122.820 0.044 0.000 2.363 106 A HA 0.591 4.911 4.320 0.000 0.000 0.296 106 A C -0.537 177.063 177.584 0.027 0.000 1.237 106 A CA -0.529 51.537 52.037 0.050 0.000 0.773 106 A CB 0.472 19.504 19.000 0.054 0.000 1.153 106 A HN 0.442 nan 8.150 nan 0.000 0.473 107 I N 2.771 123.340 120.570 -0.002 0.000 2.575 107 I HA 0.332 4.502 4.170 0.000 0.000 0.285 107 I C 0.053 176.146 176.117 -0.040 0.000 1.085 107 I CA 0.098 61.381 61.300 -0.028 0.000 1.403 107 I CB 0.471 38.435 38.000 -0.061 0.000 1.409 107 I HN 0.470 nan 8.210 nan 0.000 0.557 108 I N 3.893 124.444 120.570 -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 -0.433 60.839 61.300 -0.046 0.000 1.048 108 I CB 2.262 40.260 38.000 -0.003 0.000 1.239 108 I HN 0.418 nan 8.210 nan 0.000 0.421 109 S N 4.481 120.120 115.700 -0.101 0.000 2.449 109 S HA 0.534 5.004 4.470 0.000 0.000 0.310 109 S C -0.504 174.028 174.600 -0.114 0.000 1.096 109 S CA -0.685 57.464 58.200 -0.085 0.000 1.095 109 S CB 1.393 64.549 63.200 -0.074 0.000 1.007 109 S HN 0.597 nan 8.310 nan 0.000 0.474 110 R N 3.745 124.204 120.500 -0.069 0.000 2.409 110 R HA 0.668 5.008 4.340 0.000 0.000 0.313 110 R C -0.867 175.489 176.300 0.094 0.000 0.953 110 R CA -0.582 55.495 56.100 -0.038 0.000 0.849 110 R CB 0.333 30.595 30.300 -0.063 0.000 1.171 110 R HN 0.789 nan 8.270 nan 0.000 0.458 111 I N -0.260 120.358 120.570 0.080 0.000 2.892 111 I HA 0.536 4.706 4.170 0.000 0.000 0.306 111 I C -0.796 175.243 176.117 -0.130 0.000 1.078 111 I CA -1.485 59.841 61.300 0.044 0.000 1.032 111 I CB 2.331 40.300 38.000 -0.051 0.000 1.229 111 I HN 0.447 nan 8.210 nan 0.000 0.435 112 K N 3.086 123.222 120.400 -0.440 0.000 2.355 112 K HA 0.426 4.746 4.320 0.000 0.000 0.270 112 K C -0.949 175.188 176.600 -0.772 0.000 1.003 112 K CA -0.432 55.250 56.287 -1.009 0.000 0.957 112 K CB 0.914 32.696 32.500 -1.196 0.000 0.939 112 K HN 0.441 nan 8.250 nan 0.000 0.482 113 L N 3.567 124.285 121.223 -0.841 0.000 2.404 113 L HA 0.347 4.687 4.340 0.000 0.000 0.272 113 L C -1.824 174.705 176.870 -0.568 0.000 0.980 113 L CA -0.553 53.946 54.840 -0.568 0.000 0.836 113 L CB 0.705 42.490 42.059 -0.457 0.000 1.238 113 L HN 0.490 nan 8.230 nan 0.000 0.408 114 Y N 4.248 124.446 120.300 -0.171 0.000 2.342 114 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 114 Y C -0.810 175.118 175.900 0.045 0.000 1.067 114 Y CA -0.415 57.651 58.100 -0.056 0.000 1.128 114 Y CB 1.546 39.990 38.460 -0.027 0.000 1.200 114 Y HN 0.581 nan 8.280 nan 0.000 0.464 115 Y N 4.688 125.098 120.300 0.182 0.000 2.425 115 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 115 Y C -0.186 175.832 175.900 0.195 0.000 0.976 115 Y CA -1.107 57.102 58.100 0.182 0.000 1.190 115 Y CB 0.396 38.992 38.460 0.227 0.000 1.136 115 Y HN 0.564 nan 8.280 nan 0.000 0.517 116 R N 8.501 128.900 120.500 -0.169 0.000 2.247 116 R HA 0.409 4.749 4.340 0.000 0.000 0.329 116 R C -2.830 173.277 176.300 -0.321 0.000 1.014 116 R CA -2.151 53.846 56.100 -0.172 0.000 0.907 116 R CB 0.607 30.873 30.300 -0.056 0.000 1.146 116 R HN 0.442 nan 8.270 nan 0.000 0.499 117 P HA -0.077 nan 4.420 nan 0.000 0.256 117 P C -0.871 176.344 177.300 -0.143 0.000 1.189 117 P CA 0.373 63.346 63.100 -0.212 0.000 0.808 117 P CB 0.726 32.383 31.700 -0.072 0.000 0.793 118 A N 4.287 127.030 122.820 -0.130 0.000 2.655 118 A HA 0.226 4.546 4.320 0.000 0.000 0.297 118 A C 0.983 178.543 177.584 -0.040 0.000 1.461 118 A CA 0.581 52.576 52.037 -0.071 0.000 1.146 118 A CB -0.849 18.114 19.000 -0.062 0.000 1.108 118 A HN 0.459 nan 8.150 nan 0.000 0.550 119 K N 1.156 121.537 120.400 -0.032 0.000 2.595 119 K HA 0.090 4.410 4.320 0.000 0.000 0.113 119 K C -0.873 175.716 176.600 -0.017 0.000 1.480 119 K CA 0.071 56.348 56.287 -0.017 0.000 1.012 119 K CB -1.021 31.471 32.500 -0.013 0.000 1.477 119 K HN 0.566 nan 8.250 nan 0.000 0.347 120 L N 0.524 121.734 121.223 -0.021 0.000 2.379 120 L HA 0.612 4.952 4.340 0.000 0.000 0.269 120 L C 1.523 178.409 176.870 0.027 0.000 1.084 120 L CA -0.176 54.652 54.840 -0.020 0.000 0.802 120 L CB 1.306 43.317 42.059 -0.080 0.000 1.175 120 L HN 0.125 nan 8.230 nan 0.000 0.448 121 A N 2.686 125.523 122.820 0.029 0.000 1.823 121 A HA -0.011 4.309 4.320 0.000 0.000 0.214 121 A C 0.825 178.451 177.584 0.070 0.000 1.225 121 A CA 0.419 52.480 52.037 0.040 0.000 0.604 121 A CB -0.474 18.542 19.000 0.026 0.000 0.878 121 A HN 0.549 nan 8.150 nan 0.000 0.450 122 L N 3.170 124.449 121.223 0.093 0.000 2.745 122 L HA 0.153 4.493 4.340 0.000 0.000 0.273 122 L C -2.225 174.734 176.870 0.148 0.000 1.156 122 L CA -1.897 53.010 54.840 0.113 0.000 0.982 122 L CB -0.436 41.706 42.059 0.138 0.000 1.295 122 L HN 0.186 nan 8.230 nan 0.000 0.483 123 P HA 0.136 nan 4.420 nan 0.000 0.271 123 P C -2.178 175.004 177.300 -0.196 0.000 1.220 123 P CA -1.330 61.764 63.100 -0.009 0.000 0.768 123 P CB 0.430 32.123 31.700 -0.010 0.000 0.848 124 P HA -0.296 nan 4.420 nan 0.000 0.222 124 P C 0.982 178.042 177.300 -0.399 0.000 1.155 124 P CA 2.160 64.810 63.100 -0.750 0.000 0.890 124 P CB -0.322 31.080 31.700 -0.497 0.000 0.790 125 D N -0.142 120.137 120.400 -0.201 0.000 2.149 125 D HA -0.214 4.426 4.640 0.000 0.000 0.198 125 D C 1.865 178.106 176.300 -0.098 0.000 0.990 125 D CA 0.956 54.892 54.000 -0.106 0.000 0.839 125 D CB -1.313 39.459 40.800 -0.047 0.000 0.948 125 D HN 0.274 nan 8.370 nan 0.000 0.460 126 Q N -0.471 119.263 119.800 -0.109 0.000 2.244 126 Q HA 0.386 4.726 4.340 0.000 0.000 0.239 126 Q C 0.713 176.666 176.000 -0.078 0.000 0.890 126 Q CA -0.107 55.656 55.803 -0.067 0.000 0.964 126 Q CB 0.095 28.810 28.738 -0.039 0.000 1.076 126 Q HN 0.440 nan 8.270 nan 0.000 0.447 127 A N -0.579 122.165 122.820 -0.127 0.000 1.970 127 A HA 0.274 4.594 4.320 0.000 0.000 0.204 127 A C 2.045 179.607 177.584 -0.037 0.000 1.325 127 A CA 0.745 52.716 52.037 -0.110 0.000 0.767 127 A CB -0.468 18.383 19.000 -0.249 0.000 0.949 127 A HN 0.490 nan 8.150 nan 0.000 0.481 128 A N 1.084 123.898 122.820 -0.010 0.000 1.917 128 A HA -0.250 4.070 4.320 0.000 0.000 0.219 128 A C 1.784 179.464 177.584 0.161 0.000 1.182 128 A CA 2.017 54.106 52.037 0.088 0.000 0.633 128 A CB -0.741 18.351 19.000 0.153 0.000 0.819 128 A HN 0.673 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 1.453 178.121 176.600 0.113 0.000 0.994 129 E CA 1.187 57.666 56.400 0.130 0.000 0.801 129 E CB -0.219 29.521 29.700 0.067 0.000 0.743 129 E HN 0.374 nan 8.360 nan 0.000 0.453 130 K N 0.800 121.232 120.400 0.054 0.000 2.585 130 K HA -0.054 4.266 4.320 0.000 0.000 0.194 130 K C 0.445 177.044 176.600 -0.002 0.000 1.037 130 K CA 0.185 56.488 56.287 0.026 0.000 0.964 130 K CB -0.460 32.043 32.500 0.005 0.000 0.787 130 K HN 0.130 nan 8.250 nan 0.000 0.488 131 L N 2.257 123.479 121.223 -0.002 0.000 2.407 131 L HA 0.037 4.377 4.340 0.000 0.000 0.282 131 L C 0.235 177.058 176.870 -0.079 0.000 1.110 131 L CA 0.271 55.024 54.840 -0.145 0.000 0.863 131 L CB 0.066 41.930 42.059 -0.325 0.000 1.207 131 L HN -0.006 nan 8.230 nan 0.000 0.454 132 R N 3.432 123.841 120.500 -0.152 0.000 2.603 132 R HA 0.718 5.058 4.340 0.000 0.000 0.231 132 R C -0.845 175.313 176.300 -0.236 0.000 1.263 132 R CA -0.597 55.513 56.100 0.016 0.000 1.102 132 R CB 0.717 31.031 30.300 0.024 0.000 1.527 132 R HN 0.412 nan 8.270 nan 0.000 0.554 133 F N -1.280 118.666 119.950 -0.006 0.000 3.084 133 F HA 0.543 5.071 4.527 0.000 0.000 0.336 133 F C -0.498 175.301 175.800 -0.003 0.000 1.230 133 F CA -0.858 57.137 58.000 -0.009 0.000 0.993 133 F CB 1.190 40.195 39.000 0.008 0.000 1.496 133 F HN 0.195 nan 8.300 nan 0.000 0.522 134 R N 1.395 122.044 120.500 0.248 0.000 3.025 134 R HA 0.246 4.587 4.340 0.000 0.000 0.235 134 R C -1.987 174.386 176.300 0.121 0.000 1.493 134 R CA -0.577 55.599 56.100 0.127 0.000 0.923 134 R CB 0.620 30.959 30.300 0.066 0.000 1.467 134 R HN 0.768 nan 8.270 nan 0.000 0.395 135 R N 1.750 122.313 120.500 0.105 0.000 2.229 135 R HA 0.537 4.877 4.340 0.000 0.000 0.332 135 R C -0.704 175.623 176.300 0.045 0.000 0.989 135 R CA -0.440 55.705 56.100 0.075 0.000 0.842 135 R CB 1.832 32.162 30.300 0.050 0.000 1.119 135 R HN 0.208 nan 8.270 nan 0.000 0.456 136 S N 1.713 117.437 115.700 0.041 0.000 2.430 136 S HA 0.525 4.995 4.470 0.000 0.000 0.246 136 S C 0.827 175.441 174.600 0.023 0.000 1.155 136 S CA -0.199 58.018 58.200 0.028 0.000 1.054 136 S CB 0.527 63.742 63.200 0.026 0.000 1.154 136 S HN 0.771 nan 8.310 nan 0.000 0.482 137 A N 0.390 123.222 122.820 0.020 0.000 2.538 137 A HA 0.373 4.693 4.320 0.000 0.000 0.269 137 A C 0.511 178.105 177.584 0.017 0.000 1.231 137 A CA 0.160 52.207 52.037 0.016 0.000 0.948 137 A CB -0.571 18.436 19.000 0.012 0.000 1.110 137 A HN 0.754 nan 8.150 nan 0.000 0.529 138 N N -3.344 115.369 118.700 0.021 0.000 1.890 138 N HA -0.008 4.732 4.740 0.000 0.000 0.250 138 N C -0.415 175.111 175.510 0.026 0.000 1.380 138 N CA 0.556 53.619 53.050 0.022 0.000 0.755 138 N CB -0.012 38.486 38.487 0.017 0.000 1.203 138 N HN -0.057 nan 8.380 nan 0.000 0.539 139 S N 1.139 116.857 115.700 0.029 0.000 2.060 139 S HA 0.337 4.807 4.470 0.000 0.000 0.156 139 S C -0.774 173.853 174.600 0.045 0.000 1.690 139 S CA -0.690 57.529 58.200 0.033 0.000 1.238 139 S CB 0.389 63.603 63.200 0.024 0.000 1.150 139 S HN 0.360 nan 8.310 nan 0.000 0.437 140 L N 2.845 124.105 121.223 0.062 0.000 2.360 140 L HA 0.323 4.663 4.340 0.000 0.000 0.276 140 L C -0.493 176.428 176.870 0.086 0.000 1.121 140 L CA 0.431 55.331 54.840 0.100 0.000 0.845 140 L CB 0.657 42.795 42.059 0.131 0.000 1.143 140 L HN 0.315 nan 8.230 nan 0.000 0.452 141 T N 6.247 120.846 114.554 0.075 0.000 3.053 141 T HA 0.319 4.669 4.350 0.000 0.000 0.363 141 T C 0.059 174.708 174.700 -0.086 0.000 1.239 141 T CA -0.619 61.485 62.100 0.006 0.000 1.071 141 T CB 0.289 69.155 68.868 -0.004 0.000 1.089 141 T HN 0.310 nan 8.240 nan 0.000 0.527 142 L N 3.680 124.809 121.223 -0.158 0.000 2.578 142 L HA 0.184 4.524 4.340 0.000 0.000 0.279 142 L C 0.298 176.971 176.870 -0.329 0.000 1.227 142 L CA 0.340 54.930 54.840 -0.417 0.000 0.900 142 L CB -0.526 41.340 42.059 -0.323 0.000 1.144 142 L HN 0.577 nan 8.230 nan 0.000 0.496 143 I N 3.982 124.303 120.570 -0.415 0.000 2.468 143 I HA 0.376 4.546 4.170 0.000 0.000 0.285 143 I C -0.549 175.421 176.117 -0.245 0.000 1.039 143 I CA -0.379 60.770 61.300 -0.253 0.000 1.074 143 I CB 1.466 39.361 38.000 -0.175 0.000 1.228 143 I HN 0.564 nan 8.210 nan 0.000 0.436 144 N N 9.415 128.001 118.700 -0.191 0.000 2.479 144 N HA 0.568 5.308 4.740 0.000 0.000 0.261 144 N C -2.392 173.047 175.510 -0.118 0.000 0.979 144 N CA -2.367 50.587 53.050 -0.160 0.000 0.930 144 N CB 2.315 40.702 38.487 -0.168 0.000 1.172 144 N HN 0.409 nan 8.380 nan 0.000 0.499 145 P HA 0.057 nan 4.420 nan 0.000 0.257 145 P C 0.507 177.781 177.300 -0.044 0.000 1.241 145 P CA 0.238 63.301 63.100 -0.061 0.000 0.816 145 P CB 0.228 31.902 31.700 -0.044 0.000 1.150 146 T N -0.975 113.563 114.554 -0.026 0.000 2.715 146 T HA 0.224 4.574 4.350 0.000 0.000 0.320 146 T C -1.880 172.804 174.700 -0.027 0.000 1.046 146 T CA -1.146 60.973 62.100 0.032 0.000 0.983 146 T CB 0.147 69.092 68.868 0.130 0.000 1.183 146 T HN -0.073 nan 8.240 nan 0.000 0.522 147 P HA 0.298 nan 4.420 nan 0.000 0.289 147 P C -1.325 175.692 177.300 -0.471 0.000 1.599 147 P CA -0.328 62.604 63.100 -0.279 0.000 1.239 147 P CB -0.252 31.241 31.700 -0.345 0.000 1.581 148 Y N -0.969 119.235 120.300 -0.160 0.000 2.485 148 Y HA 0.413 4.963 4.550 0.000 0.000 0.345 148 Y C 0.489 176.240 175.900 -0.249 0.000 0.998 148 Y CA -1.377 56.607 58.100 -0.193 0.000 1.059 148 Y CB 0.776 39.126 38.460 -0.183 0.000 1.234 148 Y HN -0.203 nan 8.280 nan 0.000 0.461 149 Y N 2.575 122.754 120.300 -0.201 0.000 2.465 149 Y HA 0.228 4.778 4.550 0.000 0.000 0.331 149 Y C -0.085 175.739 175.900 -0.127 0.000 1.102 149 Y CA 0.138 58.142 58.100 -0.158 0.000 1.358 149 Y CB 0.302 38.678 38.460 -0.140 0.000 1.213 149 Y HN 0.330 nan 8.280 nan 0.000 0.525 150 L N 4.417 125.655 121.223 0.025 0.000 2.257 150 L HA 0.296 4.636 4.340 0.000 0.000 0.290 150 L C 0.070 176.971 176.870 0.052 0.000 1.044 150 L CA -0.409 54.432 54.840 0.001 0.000 0.810 150 L CB 0.864 42.880 42.059 -0.072 0.000 1.193 150 L HN 0.588 nan 8.230 nan 0.000 0.425 151 T N 2.963 117.558 114.554 0.070 0.000 3.364 151 T HA 0.190 4.540 4.350 0.000 0.000 0.323 151 T C 0.294 175.036 174.700 0.070 0.000 1.323 151 T CA -0.303 61.853 62.100 0.094 0.000 1.073 151 T CB 0.157 69.093 68.868 0.114 0.000 1.150 151 T HN 0.168 nan 8.240 nan 0.000 0.727 152 V N 3.688 123.628 119.914 0.043 0.000 2.479 152 V HA 0.339 4.459 4.120 0.000 0.000 0.281 152 V C 0.854 177.001 176.094 0.089 0.000 1.031 152 V CA 0.126 62.453 62.300 0.046 0.000 1.038 152 V CB 0.933 32.737 31.823 -0.032 0.000 0.981 152 V HN 0.765 nan 8.190 nan 0.000 0.478 153 T N 3.057 117.684 114.554 0.123 0.000 2.887 153 T HA 0.414 4.764 4.350 0.000 0.000 0.292 153 T C 0.005 174.784 174.700 0.132 0.000 1.087 153 T CA -0.421 61.746 62.100 0.111 0.000 1.009 153 T CB 1.231 70.155 68.868 0.093 0.000 1.203 153 T HN 0.852 nan 8.240 nan 0.000 0.518 154 E N 0.307 120.568 120.200 0.102 0.000 2.328 154 E HA -0.195 4.155 4.350 0.000 0.000 0.233 154 E C -0.695 175.977 176.600 0.119 0.000 1.219 154 E CA 0.023 56.478 56.400 0.092 0.000 0.717 154 E CB -1.125 28.620 29.700 0.075 0.000 1.210 154 E HN 0.377 nan 8.360 nan 0.000 0.381 155 L N 1.375 122.679 121.223 0.136 0.000 2.417 155 L HA 0.290 4.630 4.340 0.000 0.000 0.268 155 L C -0.008 176.923 176.870 0.102 0.000 1.158 155 L CA 0.195 55.134 54.840 0.166 0.000 0.819 155 L CB 0.783 42.946 42.059 0.173 0.000 1.112 155 L HN 0.056 nan 8.230 nan 0.000 0.458 156 N N 3.310 122.059 118.700 0.081 0.000 2.371 156 N HA 0.343 5.083 4.740 0.000 0.000 0.280 156 N C -0.839 174.673 175.510 0.002 0.000 1.084 156 N CA -0.238 52.833 53.050 0.035 0.000 0.892 156 N CB 1.925 40.424 38.487 0.020 0.000 1.653 156 N HN 0.657 nan 8.380 nan 0.000 0.480 157 A N 0.549 123.368 122.820 -0.001 0.000 2.324 157 A HA 0.490 4.810 4.320 0.000 0.000 0.240 157 A C 1.407 178.973 177.584 -0.030 0.000 1.347 157 A CA 0.922 52.947 52.037 -0.021 0.000 1.036 157 A CB -1.086 17.912 19.000 -0.004 0.000 0.917 157 A HN 1.043 nan 8.150 nan 0.000 0.519 158 G N -0.805 107.975 108.800 -0.033 0.000 3.211 158 G HA2 -0.338 3.622 3.960 0.000 0.000 0.206 158 G HA3 -0.338 3.622 3.960 0.000 0.000 0.206 158 G C 1.314 176.201 174.900 -0.020 0.000 1.418 158 G CA 0.885 45.965 45.100 -0.033 0.000 0.958 158 G HN 1.390 nan 8.290 nan 0.000 0.567 159 T N -1.679 112.868 114.554 -0.012 0.000 3.125 159 T HA 0.466 4.816 4.350 0.000 0.000 0.252 159 T C 0.993 175.694 174.700 0.001 0.000 0.981 159 T CA 1.043 63.140 62.100 -0.006 0.000 1.069 159 T CB 0.347 69.212 68.868 -0.006 0.000 1.091 159 T HN 0.569 nan 8.240 nan 0.000 0.460 160 R N 2.011 122.513 120.500 0.003 0.000 2.537 160 R HA 0.456 4.796 4.340 0.000 0.000 0.280 160 R C -0.622 175.688 176.300 0.016 0.000 1.058 160 R CA -0.203 55.902 56.100 0.009 0.000 1.057 160 R CB 0.433 30.739 30.300 0.010 0.000 0.973 160 R HN 0.276 nan 8.270 nan 0.000 0.438 161 V N 6.918 126.844 119.914 0.020 0.000 2.439 161 V HA 0.371 4.491 4.120 0.000 0.000 0.282 161 V C -0.073 176.041 176.094 0.034 0.000 1.039 161 V CA -0.462 61.855 62.300 0.029 0.000 0.913 161 V CB 0.869 32.708 31.823 0.027 0.000 0.983 161 V HN 0.730 nan 8.190 nan 0.000 0.460 162 L N 4.201 125.452 121.223 0.046 0.000 2.805 162 L HA 0.647 4.987 4.340 0.000 0.000 0.242 162 L C 0.064 176.965 176.870 0.052 0.000 1.180 162 L CA -0.863 54.007 54.840 0.050 0.000 1.001 162 L CB 0.844 42.941 42.059 0.064 0.000 1.864 162 L HN 0.597 nan 8.230 nan 0.000 0.551 163 E N 0.359 120.591 120.200 0.053 0.000 2.179 163 E HA 0.188 4.538 4.350 0.000 0.000 0.275 163 E C -0.842 175.794 176.600 0.060 0.000 0.945 163 E CA -0.719 55.711 56.400 0.050 0.000 0.792 163 E CB 0.952 30.677 29.700 0.042 0.000 1.125 163 E HN 0.358 nan 8.360 nan 0.000 0.397 164 N N 1.543 120.280 118.700 0.061 0.000 2.265 164 N HA 0.074 4.814 4.740 0.000 0.000 0.231 164 N C -0.721 174.828 175.510 0.065 0.000 1.266 164 N CA 0.698 53.789 53.050 0.069 0.000 0.862 164 N CB 0.782 39.311 38.487 0.070 0.000 1.100 164 N HN 0.479 nan 8.380 nan 0.000 0.439 165 A N 0.424 123.282 122.820 0.064 0.000 2.556 165 A HA 0.594 4.914 4.320 0.000 0.000 0.294 165 A C -1.390 176.234 177.584 0.067 0.000 1.091 165 A CA -0.642 51.428 52.037 0.055 0.000 0.704 165 A CB 1.455 20.471 19.000 0.026 0.000 1.300 165 A HN 0.473 nan 8.150 nan 0.000 0.406 166 L N 2.030 123.305 121.223 0.088 0.000 2.345 166 L HA 0.634 4.974 4.340 0.000 0.000 0.274 166 L C -1.271 175.665 176.870 0.110 0.000 0.999 166 L CA -0.293 54.630 54.840 0.138 0.000 0.849 166 L CB 1.407 43.591 42.059 0.208 0.000 1.220 166 L HN 0.397 nan 8.230 nan 0.000 0.422 167 V N 7.688 127.627 119.914 0.043 0.000 2.333 167 V HA 0.450 4.570 4.120 0.000 0.000 0.274 167 V C -1.885 174.134 176.094 -0.125 0.000 1.028 167 V CA -1.458 60.814 62.300 -0.046 0.000 0.851 167 V CB 0.902 32.649 31.823 -0.126 0.000 1.000 167 V HN 0.662 nan 8.190 nan 0.000 0.456 168 P HA 0.160 nan 4.420 nan 0.000 0.268 168 P C -2.739 174.266 177.300 -0.493 0.000 1.208 168 P CA -1.445 61.314 63.100 -0.567 0.000 0.777 168 P CB -0.032 31.501 31.700 -0.279 0.000 0.875 169 P HA 0.057 nan 4.420 nan 0.000 0.265 169 P C 0.571 177.738 177.300 -0.223 0.000 1.193 169 P CA 0.632 63.518 63.100 -0.357 0.000 0.765 169 P CB -0.148 31.342 31.700 -0.349 0.000 0.823 170 M N 0.086 119.594 119.600 -0.154 0.000 2.282 170 M HA -0.238 4.242 4.480 0.000 0.000 0.199 170 M C 0.616 176.852 176.300 -0.107 0.000 0.349 170 M CA 1.061 56.295 55.300 -0.109 0.000 0.416 170 M CB -1.969 30.578 32.600 -0.087 0.000 1.366 170 M HN 0.612 nan 8.290 nan 0.000 0.907 171 G N 0.145 108.867 108.800 -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 -1.111 173.722 174.900 -0.112 0.000 1.291 171 G CA -0.175 44.859 45.100 -0.110 0.000 0.834 171 G HN 0.492 nan 8.290 nan 0.000 0.564 172 E N -1.649 118.495 120.200 -0.093 0.000 2.416 172 E HA 0.644 4.994 4.350 0.000 0.000 0.280 172 E C -1.701 174.858 176.600 -0.068 0.000 1.055 172 E CA -0.963 55.379 56.400 -0.096 0.000 0.825 172 E CB 1.609 31.256 29.700 -0.089 0.000 1.312 172 E HN 0.433 nan 8.360 nan 0.000 0.452 173 S N 0.204 115.861 115.700 -0.072 0.000 2.546 173 S HA 0.517 4.987 4.470 0.000 0.000 0.274 173 S C -1.166 173.414 174.600 -0.034 0.000 1.121 173 S CA -0.815 57.362 58.200 -0.038 0.000 0.887 173 S CB 1.979 65.165 63.200 -0.024 0.000 1.094 173 S HN 0.540 nan 8.310 nan 0.000 0.474 174 T N 2.000 116.549 114.554 -0.009 0.000 2.772 174 T HA 0.534 4.884 4.350 0.000 0.000 0.288 174 T C -0.773 173.940 174.700 0.020 0.000 0.994 174 T CA -0.327 61.776 62.100 0.006 0.000 0.951 174 T CB 0.260 69.133 68.868 0.009 0.000 0.933 174 T HN 0.400 nan 8.240 nan 0.000 0.447 175 V N 6.255 126.189 119.914 0.034 0.000 2.465 175 V HA 0.372 4.492 4.120 0.000 0.000 0.279 175 V C 0.124 176.245 176.094 0.044 0.000 1.045 175 V CA -0.983 61.343 62.300 0.043 0.000 0.938 175 V CB 1.280 33.138 31.823 0.059 0.000 0.986 175 V HN 0.789 nan 8.190 nan 0.000 0.467 176 K N 4.169 124.591 120.400 0.036 0.000 2.437 176 K HA 0.063 4.383 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 0.144 56.450 56.287 0.032 0.000 1.105 176 K CB -0.241 32.274 32.500 0.026 0.000 0.881 176 K HN 0.417 nan 8.250 nan 0.000 0.475 177 L N 7.332 128.577 121.223 0.037 0.000 2.325 177 L HA 0.209 4.549 4.340 0.000 0.000 0.284 177 L C -1.499 175.387 176.870 0.026 0.000 1.089 177 L CA -1.922 52.940 54.840 0.036 0.000 0.836 177 L CB 0.756 42.838 42.059 0.039 0.000 1.184 177 L HN 0.538 nan 8.230 nan 0.000 0.444 178 P HA -0.169 nan 4.420 nan 0.000 0.222 178 P C 0.913 178.221 177.300 0.014 0.000 1.147 178 P CA 1.201 64.312 63.100 0.019 0.000 0.790 178 P CB 0.454 32.165 31.700 0.018 0.000 0.780 179 S N -1.312 114.397 115.700 0.014 0.000 2.524 179 S HA -0.136 4.334 4.470 0.000 0.000 0.254 179 S C 0.519 175.123 174.600 0.007 0.000 1.258 179 S CA 1.269 59.476 58.200 0.010 0.000 1.448 179 S CB -2.327 60.879 63.200 0.010 0.000 1.806 179 S HN 0.202 nan 8.310 nan 0.000 0.630 180 D N 2.413 122.818 120.400 0.007 0.000 2.395 180 D HA 0.538 5.178 4.640 0.000 0.000 0.250 180 D C 1.178 177.480 176.300 0.003 0.000 1.203 180 D CA 0.852 54.855 54.000 0.005 0.000 0.872 180 D CB -0.309 40.495 40.800 0.006 0.000 0.941 180 D HN 0.752 nan 8.370 nan 0.000 0.504 181 A N -0.045 122.776 122.820 0.002 0.000 2.071 181 A HA 0.388 4.708 4.320 0.000 0.000 0.662 181 A C 1.448 179.027 177.584 -0.009 0.000 1.384 181 A CA 1.053 53.088 52.037 -0.002 0.000 1.898 181 A CB -0.311 18.688 19.000 -0.001 0.000 1.263 181 A HN 0.402 nan 8.150 nan 0.000 0.686 182 G N -4.441 104.350 108.800 -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 0.440 175.323 174.900 -0.029 0.000 0.958 182 G CA 1.096 46.184 45.100 -0.021 0.000 1.324 182 G HN 1.961 nan 8.290 nan 0.000 0.549 183 S N -1.042 114.630 115.700 -0.047 0.000 4.644 183 S HA -0.104 4.366 4.470 0.000 0.000 0.044 183 S C 0.272 174.819 174.600 -0.088 0.000 0.859 183 S CA 0.980 59.142 58.200 -0.062 0.000 0.954 183 S CB -1.203 61.973 63.200 -0.040 0.000 0.400 183 S HN 0.799 nan 8.310 nan 0.000 0.800 184 N N 2.871 121.527 118.700 -0.073 0.000 2.683 184 N HA 0.221 4.961 4.740 0.000 0.000 0.256 184 N C 0.056 175.503 175.510 -0.105 0.000 1.270 184 N CA 0.038 53.042 53.050 -0.077 0.000 0.954 184 N CB -0.659 37.796 38.487 -0.053 0.000 1.289 184 N HN 0.561 nan 8.380 nan 0.000 0.508 185 I N 1.050 121.519 120.570 -0.167 0.000 2.906 185 I HA -0.112 4.058 4.170 0.000 0.000 0.301 185 I C 0.382 176.398 176.117 -0.168 0.000 1.221 185 I CA 0.452 61.609 61.300 -0.238 0.000 1.435 185 I CB -0.154 37.501 38.000 -0.576 0.000 1.345 185 I HN 0.323 nan 8.210 nan 0.000 0.558 186 T N 4.053 118.567 114.554 -0.066 0.000 2.893 186 T HA 0.732 5.082 4.350 0.000 0.000 0.293 186 T C -0.799 173.958 174.700 0.095 0.000 1.027 186 T CA -0.823 61.245 62.100 -0.053 0.000 0.988 186 T CB 1.930 70.759 68.868 -0.064 0.000 1.043 186 T HN 0.552 nan 8.240 nan 0.000 0.461 187 Y N -0.689 119.630 120.300 0.033 0.000 2.641 187 Y HA 0.801 5.351 4.550 0.000 0.000 0.333 187 Y C -1.255 174.684 175.900 0.064 0.000 1.174 187 Y CA -1.512 56.633 58.100 0.075 0.000 1.057 187 Y CB 1.255 39.810 38.460 0.160 0.000 1.322 187 Y HN 0.837 nan 8.280 nan 0.000 0.457 188 R N 0.582 121.240 120.500 0.262 0.000 2.912 188 R HA 0.854 5.194 4.340 0.000 0.000 0.262 188 R C -0.788 175.669 176.300 0.260 0.000 1.057 188 R CA -0.655 55.550 56.100 0.175 0.000 0.981 188 R CB 2.212 32.561 30.300 0.081 0.000 1.201 188 R HN 0.987 nan 8.270 nan 0.000 0.484 189 T N -2.433 112.229 114.554 0.182 0.000 2.742 189 T HA 0.633 4.983 4.350 0.000 0.000 0.282 189 T C -0.498 174.256 174.700 0.090 0.000 1.025 189 T CA -0.819 61.364 62.100 0.137 0.000 1.020 189 T CB 1.050 69.989 68.868 0.119 0.000 1.317 189 T HN 0.375 nan 8.240 nan 0.000 0.538 190 I N 2.881 123.494 120.570 0.071 0.000 2.382 190 I HA 0.368 4.538 4.170 0.000 0.000 0.286 190 I C -0.324 175.811 176.117 0.030 0.000 1.002 190 I CA -1.038 60.297 61.300 0.059 0.000 1.135 190 I CB 1.433 39.474 38.000 0.068 0.000 1.288 190 I HN 0.797 nan 8.210 nan 0.000 0.448 191 N N 3.401 122.113 118.700 0.020 0.000 2.413 191 N HA 0.123 4.863 4.740 0.000 0.000 0.266 191 N C 0.392 175.826 175.510 -0.127 0.000 1.238 191 N CA -0.492 52.532 53.050 -0.044 0.000 0.972 191 N CB 0.491 38.983 38.487 0.008 0.000 1.210 191 N HN 0.335 nan 8.380 nan 0.000 0.547 192 D N -1.324 118.884 120.400 -0.320 0.000 2.332 192 D HA -0.212 4.428 4.640 0.000 0.000 0.209 192 D C 0.177 176.108 176.300 -0.615 0.000 0.988 192 D CA 1.608 55.304 54.000 -0.508 0.000 0.912 192 D CB -0.344 39.998 40.800 -0.764 0.000 0.899 192 D HN 0.625 nan 8.370 nan 0.000 0.477 193 Y N -1.352 118.958 120.300 0.016 0.000 2.555 193 Y HA 0.365 4.915 4.550 0.000 0.000 0.259 193 Y C 1.729 177.639 175.900 0.016 0.000 1.179 193 Y CA -0.213 57.894 58.100 0.011 0.000 1.230 193 Y CB 0.461 38.923 38.460 0.003 0.000 1.146 193 Y HN -0.066 nan 8.280 nan 0.000 0.526 194 G N 0.934 109.777 108.800 0.071 0.000 2.249 194 G HA2 -0.175 3.785 3.960 0.000 0.000 0.273 194 G HA3 -0.175 3.785 3.960 0.000 0.000 0.273 194 G C 0.077 175.028 174.900 0.086 0.000 1.036 194 G CA 0.206 45.346 45.100 0.067 0.000 0.824 194 G HN 0.646 nan 8.290 nan 0.000 0.504 195 A N -0.384 122.502 122.820 0.110 0.000 2.324 195 A HA 0.814 5.134 4.320 0.000 0.000 0.330 195 A C 0.391 178.024 177.584 0.080 0.000 1.165 195 A CA -0.710 51.388 52.037 0.101 0.000 0.813 195 A CB 0.973 20.054 19.000 0.135 0.000 1.197 195 A HN 0.729 nan 8.150 nan 0.000 0.484 196 L N 2.605 123.866 121.223 0.064 0.000 2.410 196 L HA 0.227 4.567 4.340 0.000 0.000 0.273 196 L C 1.357 178.259 176.870 0.053 0.000 1.144 196 L CA -0.290 54.585 54.840 0.058 0.000 0.863 196 L CB 0.742 42.830 42.059 0.048 0.000 1.140 196 L HN 0.972 nan 8.230 nan 0.000 0.463 197 T N 1.657 116.246 114.554 0.058 0.000 2.754 197 T HA 0.360 4.710 4.350 0.000 0.000 0.286 197 T C -2.316 172.400 174.700 0.028 0.000 0.997 197 T CA -1.541 60.587 62.100 0.046 0.000 0.982 197 T CB 0.897 69.798 68.868 0.055 0.000 1.027 197 T HN 0.382 nan 8.240 nan 0.000 0.529 198 P HA 0.197 nan 4.420 nan 0.000 0.275 198 P C -0.461 176.808 177.300 -0.051 0.000 1.227 198 P CA -0.607 62.483 63.100 -0.016 0.000 0.781 198 P CB 0.576 32.265 31.700 -0.019 0.000 0.906 199 K N 3.915 124.273 120.400 -0.069 0.000 2.511 199 K HA 0.070 4.390 4.320 0.000 0.000 0.280 199 K C -0.009 176.464 176.600 -0.212 0.000 1.008 199 K CA 0.496 56.703 56.287 -0.133 0.000 1.050 199 K CB -0.058 32.386 32.500 -0.094 0.000 0.889 199 K HN 0.437 nan 8.250 nan 0.000 0.484 200 M N 2.117 121.463 119.600 -0.424 0.000 2.690 200 M HA 0.291 4.771 4.480 0.000 0.000 0.302 200 M C -0.499 175.498 176.300 -0.505 0.000 1.234 200 M CA -1.057 53.978 55.300 -0.442 0.000 0.853 200 M CB 2.035 34.353 32.600 -0.470 0.000 1.748 200 M HN 0.370 nan 8.290 nan 0.000 0.469 201 T N 1.230 115.625 114.554 -0.265 0.000 2.799 201 T HA 0.443 4.793 4.350 0.000 0.000 0.286 201 T C 0.467 175.136 174.700 -0.052 0.000 0.973 201 T CA -0.469 61.533 62.100 -0.164 0.000 1.035 201 T CB 1.211 70.024 68.868 -0.092 0.000 0.932 201 T HN 0.810 nan 8.240 nan 0.000 0.469 202 G N 1.332 110.076 108.800 -0.094 0.000 2.305 202 G HA2 0.352 4.312 3.960 0.000 0.000 0.243 202 G HA3 0.352 4.312 3.960 0.000 0.000 0.243 202 G C -0.252 174.617 174.900 -0.052 0.000 1.288 202 G CA -0.313 44.663 45.100 -0.207 0.000 0.901 202 G HN 0.650 nan 8.290 nan 0.000 0.516 203 V N 4.862 124.876 119.914 0.166 0.000 2.313 203 V HA 0.122 4.242 4.120 0.000 0.000 0.262 203 V C 0.117 176.346 176.094 0.226 0.000 1.011 203 V CA -0.801 61.597 62.300 0.163 0.000 0.858 203 V CB 0.399 32.324 31.823 0.170 0.000 1.104 203 V HN 0.740 nan 8.190 nan 0.000 0.456 204 M N 2.842 122.541 119.600 0.165 0.000 2.243 204 M HA 0.045 4.525 4.480 0.000 0.000 0.365 204 M C 0.722 177.100 176.300 0.131 0.000 1.327 204 M CA 0.847 56.259 55.300 0.186 0.000 0.918 204 M CB -0.447 32.215 32.600 0.103 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