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 1qq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cHSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQSNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVMSG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 N N 1.156 119.853 118.700 -0.005 0.000 2.419 2 N HA 0.493 5.234 4.740 0.001 0.000 0.264 2 N C -0.513 174.981 175.510 -0.028 0.000 1.031 2 N CA -0.332 52.708 53.050 -0.017 0.000 0.951 2 N CB 0.774 39.247 38.487 -0.024 0.000 1.101 2 N HN 0.494 nan 8.380 nan 0.000 0.488 3 I N 3.161 123.712 120.570 -0.030 0.000 2.308 3 I HA 0.221 4.392 4.170 0.001 0.000 0.293 3 I C -0.078 176.001 176.117 -0.064 0.000 1.078 3 I CA -0.386 60.877 61.300 -0.062 0.000 1.292 3 I CB -0.267 37.728 38.000 -0.009 0.000 1.423 3 I HN 0.061 nan 8.210 nan 0.000 0.493 4 V N 5.036 124.899 119.914 -0.085 0.000 2.656 4 V HA 0.584 4.704 4.120 0.001 0.000 0.307 4 V C 0.737 176.772 176.094 -0.099 0.000 1.051 4 V CA -0.907 61.369 62.300 -0.039 0.000 0.893 4 V CB 2.056 33.911 31.823 0.053 0.000 0.999 4 V HN 0.871 nan 8.190 nan 0.000 0.426 5 G N 1.768 110.512 108.800 -0.092 0.000 2.432 5 G HA2 0.448 4.409 3.960 0.001 0.000 0.239 5 G HA3 0.448 4.409 3.960 0.001 0.000 0.239 5 G C 1.099 175.910 174.900 -0.149 0.000 1.291 5 G CA 0.800 45.778 45.100 -0.205 0.000 0.863 5 G HN 1.906 nan 8.290 nan 0.000 0.560 6 G N 1.293 109.989 108.800 -0.173 0.000 2.234 6 G HA2 -0.257 3.704 3.960 0.001 0.000 0.235 6 G HA3 -0.257 3.704 3.960 0.001 0.000 0.235 6 G C 0.732 175.587 174.900 -0.076 0.000 0.997 6 G CA 0.379 45.413 45.100 -0.109 0.000 0.623 6 G HN 1.630 nan 8.290 nan 0.000 0.514 7 I N -0.217 120.303 120.570 -0.082 0.000 2.823 7 I HA 0.685 4.855 4.170 0.001 0.000 0.290 7 I C 0.476 176.588 176.117 -0.008 0.000 1.091 7 I CA -0.625 60.645 61.300 -0.050 0.000 1.365 7 I CB 0.928 38.898 38.000 -0.050 0.000 1.427 7 I HN 0.233 nan 8.210 nan 0.000 0.583 8 E N 3.945 124.148 120.200 0.005 0.000 2.354 8 E HA 0.267 4.617 4.350 0.001 0.000 0.269 8 E C -1.614 175.050 176.600 0.107 0.000 1.036 8 E CA -0.458 55.954 56.400 0.019 0.000 0.876 8 E CB 0.818 30.508 29.700 -0.016 0.000 1.009 8 E HN 0.648 nan 8.360 nan 0.000 0.416 9 Y N 0.295 120.583 120.300 -0.019 0.000 2.571 9 Y HA 0.489 5.039 4.550 -0.000 0.000 0.341 9 Y C -1.107 174.830 175.900 0.062 0.000 1.076 9 Y CA -1.090 57.025 58.100 0.025 0.000 1.029 9 Y CB 0.929 39.420 38.460 0.052 0.000 1.308 9 Y HN 0.413 nan 8.280 nan 0.000 0.461 10 S N 2.181 117.936 115.700 0.091 0.000 2.638 10 S HA 0.826 5.296 4.470 0.001 0.000 0.298 10 S C -1.142 173.539 174.600 0.135 0.000 1.111 10 S CA -0.639 57.560 58.200 -0.001 0.000 1.027 10 S CB 1.509 64.723 63.200 0.023 0.000 1.064 10 S HN 0.597 nan 8.310 nan 0.000 0.525 11 I N 2.354 122.957 120.570 0.056 0.000 2.382 11 I HA 0.418 4.589 4.170 0.001 0.000 0.286 11 I C -0.197 175.940 176.117 0.032 0.000 1.002 11 I CA -0.279 61.088 61.300 0.112 0.000 1.135 11 I CB 1.040 39.062 38.000 0.036 0.000 1.288 11 I HN 0.706 nan 8.210 nan 0.000 0.448 12 N N 5.203 123.933 118.700 0.050 0.000 2.727 12 N HA -0.256 4.485 4.740 0.001 0.000 0.249 12 N C 0.114 175.630 175.510 0.011 0.000 1.048 12 N CA 0.747 53.808 53.050 0.018 0.000 0.714 12 N CB -1.003 37.475 38.487 -0.015 0.000 0.959 12 N HN 0.760 nan 8.380 nan 0.000 0.544 13 N N -3.354 115.361 118.700 0.023 0.000 2.708 13 N HA -0.278 4.463 4.740 0.001 0.000 0.251 13 N C 0.635 176.144 175.510 -0.002 0.000 1.123 13 N CA 1.338 54.396 53.050 0.013 0.000 0.739 13 N CB -0.968 37.526 38.487 0.011 0.000 1.113 13 N HN 0.730 nan 8.380 nan 0.000 0.561 14 A N -1.114 121.699 122.820 -0.012 0.000 1.857 14 A HA 0.461 4.781 4.320 0.001 0.000 0.192 14 A C 0.732 178.291 177.584 -0.041 0.000 2.203 14 A CA 0.451 52.473 52.037 -0.025 0.000 1.377 14 A CB -0.133 18.850 19.000 -0.028 0.000 0.976 14 A HN 0.142 nan 8.150 nan 0.000 0.594 15 S N 0.039 115.705 115.700 -0.057 0.000 2.584 15 S HA 0.520 4.990 4.470 0.001 0.000 0.270 15 S C -0.507 174.018 174.600 -0.124 0.000 1.346 15 S CA 0.144 58.295 58.200 -0.082 0.000 1.018 15 S CB 0.227 63.372 63.200 -0.092 0.000 0.899 15 S HN 0.347 nan 8.310 nan 0.000 0.542 16 L N 1.650 122.786 121.223 -0.145 0.000 2.362 16 L HA 0.562 4.903 4.340 0.001 0.000 0.275 16 L C -0.507 176.202 176.870 -0.269 0.000 0.998 16 L CA -0.562 54.151 54.840 -0.213 0.000 0.820 16 L CB 1.561 43.544 42.059 -0.127 0.000 1.270 16 L HN 0.662 nan 8.230 nan 0.000 0.415 17 c N 0.292 118.589 118.600 -0.505 0.000 3.235 17 c HA 0.724 5.295 4.570 0.001 0.000 0.351 17 c C -0.005 173.922 174.090 -0.272 0.000 1.520 17 c CA -0.413 55.685 56.329 -0.385 0.000 1.474 17 c CB 2.623 44.902 42.510 -0.385 0.000 2.019 17 c HN 0.803 nan 8.230 nan 0.000 0.446 18 S N 0.167 115.882 115.700 0.025 0.000 2.503 18 S HA 0.570 5.041 4.470 0.001 0.000 0.301 18 S C -0.725 174.006 174.600 0.219 0.000 1.087 18 S CA -0.437 57.834 58.200 0.118 0.000 1.042 18 S CB 1.502 64.725 63.200 0.038 0.000 1.043 18 S HN 0.491 nan 8.310 nan 0.000 0.489 19 V N 2.980 122.887 119.914 -0.011 0.000 2.655 19 V HA 0.255 4.376 4.120 0.001 0.000 0.300 19 V C 1.442 177.376 176.094 -0.266 0.000 1.044 19 V CA 0.664 62.723 62.300 -0.402 0.000 1.095 19 V CB 0.868 32.256 31.823 -0.726 0.000 0.952 19 V HN 1.118 nan 8.190 nan 0.000 0.485 20 G N 3.603 112.291 108.800 -0.187 0.000 2.670 20 G HA2 0.202 4.163 3.960 0.001 0.000 0.219 20 G HA3 0.202 4.163 3.960 0.001 0.000 0.219 20 G C -0.273 174.198 174.900 -0.715 0.000 1.342 20 G CA 0.288 45.198 45.100 -0.317 0.000 0.902 20 G HN 0.473 nan 8.290 nan 0.000 0.553 21 F N -0.462 119.553 119.950 0.108 0.000 2.619 21 F HA 0.512 5.040 4.527 0.001 0.000 0.308 21 F C -0.043 175.826 175.800 0.114 0.000 1.097 21 F CA -0.930 57.119 58.000 0.083 0.000 0.953 21 F CB 2.069 41.118 39.000 0.083 0.000 1.287 21 F HN -0.052 nan 8.300 nan 0.000 0.446 22 S N 1.796 117.658 115.700 0.270 0.000 2.549 22 S HA 0.609 5.080 4.470 0.001 0.000 0.283 22 S C -0.337 174.366 174.600 0.170 0.000 1.320 22 S CA -0.533 57.784 58.200 0.195 0.000 1.058 22 S CB 0.726 63.996 63.200 0.118 0.000 0.882 22 S HN 0.575 nan 8.310 nan 0.000 0.498 23 V N 0.488 120.485 119.914 0.138 0.000 3.181 23 V HA 0.960 5.081 4.120 0.001 0.000 0.308 23 V C -0.388 175.720 176.094 0.024 0.000 1.214 23 V CA -1.058 61.278 62.300 0.060 0.000 1.053 23 V CB 1.798 33.636 31.823 0.026 0.000 1.069 23 V HN 0.833 nan 8.190 nan 0.000 0.441 24 T N -0.655 113.879 114.554 -0.033 0.000 2.907 24 T HA 0.756 5.107 4.350 0.001 0.000 0.292 24 T C -0.614 174.013 174.700 -0.123 0.000 1.043 24 T CA -0.705 61.369 62.100 -0.042 0.000 1.003 24 T CB 2.246 71.103 68.868 -0.020 0.000 1.084 24 T HN 1.087 nan 8.240 nan 0.000 0.483 25 R N 1.128 121.557 120.500 -0.119 0.000 2.607 25 R HA 0.510 4.850 4.340 0.001 0.000 0.278 25 R C 0.927 177.197 176.300 -0.051 0.000 1.637 25 R CA 0.551 56.555 56.100 -0.161 0.000 1.325 25 R CB 0.004 30.113 30.300 -0.318 0.000 1.211 25 R HN 1.340 nan 8.270 nan 0.000 0.565 26 G N 1.788 110.564 108.800 -0.039 0.000 2.556 26 G HA2 -0.442 3.519 3.960 0.001 0.000 0.283 26 G HA3 -0.442 3.519 3.960 0.001 0.000 0.283 26 G C 0.638 175.538 174.900 0.000 0.000 1.177 26 G CA 0.230 45.323 45.100 -0.012 0.000 0.978 26 G HN 0.641 nan 8.290 nan 0.000 0.554 27 A N -0.501 122.328 122.820 0.014 0.000 2.208 27 A HA 0.494 4.815 4.320 0.001 0.000 0.209 27 A C 1.391 178.996 177.584 0.034 0.000 1.161 27 A CA 2.036 54.085 52.037 0.019 0.000 0.782 27 A CB -0.341 18.671 19.000 0.019 0.000 0.816 27 A HN 1.288 nan 8.150 nan 0.000 0.477 28 T N 1.833 116.418 114.554 0.052 0.000 2.832 28 T HA 0.324 4.674 4.350 0.001 0.000 0.296 28 T C -0.012 174.749 174.700 0.101 0.000 0.968 28 T CA -0.089 62.067 62.100 0.094 0.000 1.107 28 T CB 0.916 69.890 68.868 0.177 0.000 0.916 28 T HN 0.327 nan 8.240 nan 0.000 0.517 29 K N 1.501 121.961 120.400 0.100 0.000 2.098 29 K HA 0.703 5.023 4.320 0.001 0.000 0.261 29 K C 0.436 177.132 176.600 0.161 0.000 0.987 29 K CA -0.742 55.605 56.287 0.099 0.000 0.916 29 K CB 1.491 34.030 32.500 0.065 0.000 1.039 29 K HN 0.801 nan 8.250 nan 0.000 0.455 30 G N 1.056 109.958 108.800 0.170 0.000 2.488 30 G HA2 0.547 4.508 3.960 0.001 0.000 0.301 30 G HA3 0.547 4.508 3.960 0.001 0.000 0.301 30 G C -1.968 173.066 174.900 0.223 0.000 1.339 30 G CA -0.889 44.329 45.100 0.196 0.000 0.803 30 G HN 0.488 nan 8.290 nan 0.000 0.482 31 F N -0.497 119.505 119.950 0.086 0.000 2.591 31 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 31 F C -0.248 175.586 175.800 0.058 0.000 1.098 31 F CA -1.582 56.438 58.000 0.033 0.000 0.937 31 F CB 1.263 40.215 39.000 -0.080 0.000 1.250 31 F HN 0.689 nan 8.300 nan 0.000 0.447 32 V N 0.195 120.346 119.914 0.395 0.000 2.785 32 V HA 0.910 5.031 4.120 0.001 0.000 0.300 32 V C -0.175 176.144 176.094 0.374 0.000 1.062 32 V CA 0.295 62.796 62.300 0.334 0.000 1.029 32 V CB 0.976 33.005 31.823 0.345 0.000 1.024 32 V HN 1.269 nan 8.190 nan 0.000 0.477 33 T N 1.207 115.938 114.554 0.296 0.000 2.649 33 T HA 0.682 5.033 4.350 0.001 0.000 0.305 33 T C -0.668 174.187 174.700 0.259 0.000 1.409 33 T CA 0.014 62.291 62.100 0.296 0.000 1.021 33 T CB 1.252 70.353 68.868 0.388 0.000 1.726 33 T HN 1.649 nan 8.240 nan 0.000 0.475 34 A N 0.118 123.057 122.820 0.199 0.000 2.354 34 A HA 0.610 4.930 4.320 0.001 0.000 0.269 34 A C 1.498 179.130 177.584 0.081 0.000 1.109 34 A CA 0.338 52.430 52.037 0.092 0.000 0.800 34 A CB 0.196 19.112 19.000 -0.140 0.000 1.045 34 A HN 1.092 nan 8.150 nan 0.000 0.489 35 G N 0.496 109.378 108.800 0.137 0.000 2.422 35 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 35 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 35 G C 1.190 176.051 174.900 -0.066 0.000 1.140 35 G CA 1.174 46.379 45.100 0.176 0.000 0.775 35 G HN 1.045 nan 8.290 nan 0.000 0.545 36 H N -0.961 117.812 119.070 -0.494 0.000 2.563 36 H HA 0.066 4.622 4.556 0.001 0.000 0.272 36 H C 1.679 176.769 175.328 -0.396 0.000 1.005 36 H CA 0.824 56.325 56.048 -0.912 0.000 1.171 36 H CB -0.635 28.082 29.762 -1.742 0.000 1.351 36 H HN 0.275 nan 8.280 nan 0.000 0.602 37 c N 1.016 119.349 118.600 -0.445 0.000 2.468 37 c HA 0.373 4.944 4.570 0.001 0.000 0.277 37 c C 1.569 175.478 174.090 -0.303 0.000 1.400 37 c CA 0.665 56.845 56.329 -0.248 0.000 1.770 37 c CB -0.552 41.968 42.510 0.016 0.000 1.905 37 c HN 0.843 nan 8.230 nan 0.000 0.519 38 G N -0.476 107.992 108.800 -0.553 0.000 2.579 38 G HA2 0.502 4.463 3.960 0.001 0.000 0.292 38 G HA3 0.502 4.463 3.960 0.001 0.000 0.292 38 G C -0.815 173.611 174.900 -0.790 0.000 1.484 38 G CA 0.034 44.492 45.100 -1.070 0.000 0.813 38 G HN 0.157 nan 8.290 nan 0.000 0.515 39 T N -1.719 112.507 114.554 -0.545 0.000 2.934 39 T HA 0.632 4.983 4.350 0.001 0.000 0.283 39 T C 0.473 175.061 174.700 -0.187 0.000 1.005 39 T CA -0.661 61.294 62.100 -0.242 0.000 1.041 39 T CB 1.651 70.441 68.868 -0.130 0.000 1.042 39 T HN 0.754 nan 8.240 nan 0.000 0.505 40 V N 3.036 122.920 119.914 -0.051 0.000 2.644 40 V HA 0.062 4.182 4.120 0.001 0.000 0.305 40 V C 1.081 177.161 176.094 -0.024 0.000 1.053 40 V CA 0.896 63.190 62.300 -0.010 0.000 1.186 40 V CB -0.874 30.947 31.823 -0.003 0.000 0.895 40 V HN 1.134 nan 8.190 nan 0.000 0.490 41 N N 0.466 119.161 118.700 -0.009 0.000 2.984 41 N HA -0.163 4.577 4.740 0.001 0.000 0.227 41 N C 0.425 175.938 175.510 0.006 0.000 0.903 41 N CA 0.545 53.585 53.050 -0.017 0.000 0.995 41 N CB -0.769 37.703 38.487 -0.025 0.000 1.065 41 N HN 0.972 nan 8.380 nan 0.000 0.585 42 A N 0.832 123.658 122.820 0.010 0.000 2.498 42 A HA 0.408 4.729 4.320 0.001 0.000 0.239 42 A C 0.561 178.230 177.584 0.142 0.000 1.068 42 A CA 0.708 52.748 52.037 0.005 0.000 0.766 42 A CB 0.317 19.200 19.000 -0.195 0.000 1.003 42 A HN 0.177 nan 8.150 nan 0.000 0.497 43 T N 2.046 116.660 114.554 0.100 0.000 2.771 43 T HA 0.523 4.874 4.350 0.001 0.000 0.291 43 T C 0.318 175.127 174.700 0.182 0.000 0.954 43 T CA 0.432 62.597 62.100 0.109 0.000 1.045 43 T CB 1.039 69.942 68.868 0.057 0.000 0.917 43 T HN 0.986 nan 8.240 nan 0.000 0.484 44 A N 4.568 127.497 122.820 0.183 0.000 2.301 44 A HA 0.751 5.071 4.320 0.001 0.000 0.312 44 A C 0.140 177.839 177.584 0.192 0.000 1.182 44 A CA -0.768 51.430 52.037 0.268 0.000 0.826 44 A CB 0.680 19.783 19.000 0.172 0.000 1.134 44 A HN 0.827 nan 8.150 nan 0.000 0.501 45 R N 1.069 121.708 120.500 0.232 0.000 2.686 45 R HA 0.715 5.055 4.340 0.001 0.000 0.283 45 R C -1.510 174.892 176.300 0.170 0.000 0.978 45 R CA -0.489 55.702 56.100 0.153 0.000 0.897 45 R CB 2.206 32.569 30.300 0.105 0.000 1.192 45 R HN 0.689 nan 8.270 nan 0.000 0.457 46 I N 0.602 121.241 120.570 0.114 0.000 2.569 46 I HA 0.277 4.447 4.170 0.001 0.000 0.290 46 I C 0.658 176.808 176.117 0.055 0.000 1.088 46 I CA -0.397 60.958 61.300 0.091 0.000 1.047 46 I CB 2.270 40.312 38.000 0.071 0.000 1.237 46 I HN 0.933 nan 8.210 nan 0.000 0.421 47 G N 3.966 112.792 108.800 0.042 0.000 2.225 47 G HA2 -0.145 3.816 3.960 0.001 0.000 0.267 47 G HA3 -0.145 3.816 3.960 0.001 0.000 0.267 47 G C 1.004 175.920 174.900 0.027 0.000 1.024 47 G CA 0.643 45.760 45.100 0.028 0.000 0.784 47 G HN 1.639 nan 8.290 nan 0.000 0.507 48 G N -2.248 106.572 108.800 0.033 0.000 2.205 48 G HA2 0.186 4.146 3.960 0.001 0.000 0.261 48 G HA3 0.186 4.146 3.960 0.001 0.000 0.261 48 G C 0.670 175.589 174.900 0.031 0.000 0.980 48 G CA 1.298 46.416 45.100 0.029 0.000 0.632 48 G HN 2.349 nan 8.290 nan 0.000 0.533 49 A N -0.196 122.645 122.820 0.036 0.000 2.325 49 A HA 0.813 5.134 4.320 0.001 0.000 0.333 49 A C 0.329 177.939 177.584 0.043 0.000 1.155 49 A CA -0.115 51.942 52.037 0.033 0.000 0.814 49 A CB 1.795 20.811 19.000 0.026 0.000 1.206 49 A HN 1.114 nan 8.150 nan 0.000 0.482 50 V N 2.569 122.505 119.914 0.036 0.000 2.585 50 V HA 0.162 4.283 4.120 0.001 0.000 0.296 50 V C 1.334 177.448 176.094 0.033 0.000 1.035 50 V CA 0.924 63.246 62.300 0.038 0.000 1.084 50 V CB 1.012 32.849 31.823 0.024 0.000 0.953 50 V HN 1.052 nan 8.190 nan 0.000 0.483 51 V N 1.778 121.716 119.914 0.040 0.000 3.612 51 V HA 0.810 4.931 4.120 0.001 0.000 0.268 51 V C 0.657 176.745 176.094 -0.010 0.000 1.365 51 V CA 0.889 63.207 62.300 0.030 0.000 1.044 51 V CB 0.091 31.954 31.823 0.067 0.000 0.820 51 V HN 1.103 nan 8.190 nan 0.000 0.444 52 G N 0.339 109.117 108.800 -0.037 0.000 2.323 52 G HA2 0.511 4.471 3.960 0.001 0.000 0.291 52 G HA3 0.511 4.471 3.960 0.001 0.000 0.291 52 G C -0.746 174.080 174.900 -0.124 0.000 1.278 52 G CA 0.285 45.318 45.100 -0.112 0.000 0.860 52 G HN 0.968 nan 8.290 nan 0.000 0.504 53 T N -2.306 112.121 114.554 -0.212 0.000 2.883 53 T HA 0.657 5.008 4.350 0.001 0.000 0.301 53 T C -1.007 173.514 174.700 -0.298 0.000 1.158 53 T CA -0.689 61.324 62.100 -0.145 0.000 1.007 53 T CB 1.788 70.599 68.868 -0.095 0.000 1.186 53 T HN 0.580 nan 8.240 nan 0.000 0.499 54 F N 1.765 121.532 119.950 -0.305 0.000 2.533 54 F HA 0.473 5.000 4.527 -0.000 0.000 0.378 54 F C 1.583 177.101 175.800 -0.470 0.000 1.070 54 F CA -0.148 57.621 58.000 -0.385 0.000 1.172 54 F CB 0.510 39.375 39.000 -0.226 0.000 1.085 54 F HN 0.932 nan 8.300 nan 0.000 0.552 55 A N 3.415 125.806 122.820 -0.716 0.000 1.984 55 A HA 0.603 4.923 4.320 0.001 0.000 0.214 55 A C 0.849 178.150 177.584 -0.473 0.000 1.173 55 A CA 1.022 52.596 52.037 -0.772 0.000 0.673 55 A CB -0.117 17.930 19.000 -1.587 0.000 0.830 55 A HN 0.818 nan 8.150 nan 0.000 0.453 56 A N -1.174 121.361 122.820 -0.476 0.000 2.597 56 A HA 0.695 5.016 4.320 0.001 0.000 0.292 56 A C -0.987 176.574 177.584 -0.039 0.000 1.057 56 A CA -0.365 51.563 52.037 -0.182 0.000 0.674 56 A CB 0.918 19.809 19.000 -0.181 0.000 1.278 56 A HN 1.040 nan 8.150 nan 0.000 0.416 57 R N -1.202 119.408 120.500 0.183 0.000 2.690 57 R HA 0.737 5.078 4.340 0.001 0.000 0.269 57 R C -2.172 174.326 176.300 0.331 0.000 1.037 57 R CA -0.687 55.592 56.100 0.298 0.000 0.877 57 R CB 1.100 31.551 30.300 0.252 0.000 1.255 57 R HN 0.906 nan 8.270 nan 0.000 0.467 58 V N 1.976 122.104 119.914 0.356 0.000 2.524 58 V HA 0.752 4.873 4.120 0.001 0.000 0.297 58 V C -1.508 174.806 176.094 0.367 0.000 1.035 58 V CA -0.431 62.046 62.300 0.295 0.000 0.867 58 V CB 1.235 33.202 31.823 0.240 0.000 1.004 58 V HN 0.758 nan 8.190 nan 0.000 0.426 59 F N 7.487 127.524 119.950 0.145 0.000 2.656 59 F HA 0.690 5.218 4.527 0.001 0.000 0.326 59 F C -2.525 173.343 175.800 0.114 0.000 1.109 59 F CA -0.791 57.298 58.000 0.149 0.000 1.086 59 F CB 1.895 40.999 39.000 0.174 0.000 1.324 59 F HN 0.469 nan 8.300 nan 0.000 0.511 60 P HA 0.600 nan 4.420 nan 0.000 0.337 60 P C 0.623 177.807 177.300 -0.194 0.000 1.340 60 P CA 1.023 63.643 63.100 -0.801 0.000 0.764 60 P CB 0.582 31.829 31.700 -0.755 0.000 1.718 61 G N -0.830 107.900 108.800 -0.117 0.000 3.909 61 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 61 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 61 G C 0.460 175.380 174.900 0.033 0.000 1.404 61 G CA 0.365 45.445 45.100 -0.033 0.000 0.905 61 G HN 0.704 nan 8.290 nan 0.000 0.589 62 N N 0.745 119.505 118.700 0.100 0.000 2.890 62 N HA 0.602 5.343 4.740 0.001 0.000 0.317 62 N C -1.572 174.135 175.510 0.329 0.000 1.355 62 N CA -0.179 52.973 53.050 0.169 0.000 0.803 62 N CB 1.521 40.099 38.487 0.151 0.000 1.465 62 N HN 0.291 nan 8.380 nan 0.000 0.591 63 D N 0.255 120.873 120.400 0.364 0.000 2.668 63 D HA 0.189 4.830 4.640 0.001 0.000 0.247 63 D C -1.128 175.378 176.300 0.344 0.000 1.268 63 D CA -0.314 53.974 54.000 0.480 0.000 0.842 63 D CB 0.377 41.499 40.800 0.537 0.000 1.399 63 D HN 0.560 nan 8.370 nan 0.000 0.530 64 R N 0.451 121.158 120.500 0.344 0.000 2.774 64 R HA 0.973 5.313 4.340 0.001 0.000 0.272 64 R C -1.484 175.050 176.300 0.390 0.000 1.000 64 R CA -1.141 55.167 56.100 0.346 0.000 0.906 64 R CB 1.746 32.253 30.300 0.346 0.000 1.227 64 R HN 0.083 nan 8.270 nan 0.000 0.468 65 A N 1.228 124.277 122.820 0.381 0.000 2.567 65 A HA 0.614 4.934 4.320 0.001 0.000 0.291 65 A C -2.251 175.454 177.584 0.201 0.000 1.048 65 A CA -0.741 51.473 52.037 0.295 0.000 0.661 65 A CB 1.483 20.687 19.000 0.341 0.000 1.288 65 A HN 0.851 nan 8.150 nan 0.000 0.424 66 W N 0.771 121.893 121.300 -0.297 0.000 3.138 66 W HA 0.672 5.333 4.660 0.002 0.000 0.331 66 W C -2.312 173.818 176.519 -0.650 0.000 1.166 66 W CA -1.043 56.049 57.345 -0.421 0.000 1.212 66 W CB 0.820 30.088 29.460 -0.320 0.000 1.399 66 W HN 0.583 nan 8.180 nan 0.000 0.514 67 V N 3.175 122.524 119.914 -0.942 0.000 2.370 67 V HA 0.224 4.344 4.120 0.001 0.000 0.283 67 V C 0.402 175.961 176.094 -0.891 0.000 1.023 67 V CA -0.386 61.160 62.300 -1.257 0.000 0.857 67 V CB 1.196 31.902 31.823 -1.862 0.000 0.985 67 V HN 0.588 nan 8.190 nan 0.000 0.443 68 S N 5.944 121.092 115.700 -0.921 0.000 2.474 68 S HA 0.620 5.091 4.470 0.001 0.000 0.276 68 S C -0.420 173.993 174.600 -0.312 0.000 1.227 68 S CA -0.465 57.388 58.200 -0.579 0.000 1.050 68 S CB -0.065 62.749 63.200 -0.644 0.000 0.939 68 S HN 0.500 nan 8.310 nan 0.000 0.490 69 L N 3.809 124.949 121.223 -0.138 0.000 2.352 69 L HA 0.520 4.860 4.340 0.001 0.000 0.269 69 L C 1.022 177.871 176.870 -0.034 0.000 1.034 69 L CA -1.050 53.743 54.840 -0.078 0.000 0.806 69 L CB 1.424 43.479 42.059 -0.007 0.000 1.244 69 L HN 0.646 nan 8.230 nan 0.000 0.447 70 T N -2.704 111.836 114.554 -0.024 0.000 2.860 70 T HA 0.051 4.401 4.350 0.001 0.000 0.299 70 T C 1.217 175.920 174.700 0.004 0.000 1.045 70 T CA -0.164 61.929 62.100 -0.011 0.000 1.071 70 T CB 1.105 69.968 68.868 -0.008 0.000 0.985 70 T HN 0.747 nan 8.240 nan 0.000 0.537 71 S N 0.998 116.701 115.700 0.006 0.000 2.469 71 S HA -0.065 4.406 4.470 0.001 0.000 0.238 71 S C 2.178 176.783 174.600 0.010 0.000 0.998 71 S CA 0.452 58.658 58.200 0.010 0.000 0.957 71 S CB -0.927 62.278 63.200 0.009 0.000 0.764 71 S HN 1.030 nan 8.310 nan 0.000 0.514 72 A N 0.754 123.578 122.820 0.008 0.000 2.119 72 A HA 0.110 4.431 4.320 0.001 0.000 0.217 72 A C 1.251 178.841 177.584 0.010 0.000 1.153 72 A CA 0.313 52.354 52.037 0.007 0.000 0.692 72 A CB -0.246 18.757 19.000 0.006 0.000 0.799 72 A HN 0.501 nan 8.150 nan 0.000 0.458 73 Q N 0.361 120.170 119.800 0.015 0.000 2.394 73 Q HA 0.265 4.606 4.340 0.001 0.000 0.248 73 Q C -0.691 175.320 176.000 0.017 0.000 0.992 73 Q CA 0.503 56.318 55.803 0.021 0.000 0.888 73 Q CB 0.243 29.003 28.738 0.036 0.000 1.257 73 Q HN 0.188 nan 8.270 nan 0.000 0.462 74 T N 2.562 117.124 114.554 0.012 0.000 2.801 74 T HA 0.434 4.785 4.350 0.001 0.000 0.306 74 T C 0.295 174.997 174.700 0.003 0.000 1.020 74 T CA -0.517 61.584 62.100 0.002 0.000 0.948 74 T CB 0.190 69.051 68.868 -0.012 0.000 0.962 74 T HN 0.248 nan 8.240 nan 0.000 0.465 75 L N 4.563 125.793 121.223 0.012 0.000 2.367 75 L HA 0.497 4.838 4.340 0.001 0.000 0.275 75 L C -0.263 176.605 176.870 -0.003 0.000 1.129 75 L CA -0.401 54.452 54.840 0.021 0.000 0.839 75 L CB 0.438 42.518 42.059 0.036 0.000 1.133 75 L HN 0.402 nan 8.230 nan 0.000 0.453 76 L N 5.274 126.493 121.223 -0.007 0.000 2.401 76 L HA 0.429 4.769 4.340 0.001 0.000 0.266 76 L C -2.163 174.704 176.870 -0.005 0.000 0.991 76 L CA -1.527 53.291 54.840 -0.036 0.000 0.818 76 L CB 2.704 44.708 42.059 -0.091 0.000 1.321 76 L HN 0.372 nan 8.230 nan 0.000 0.413 77 P HA 0.150 nan 4.420 nan 0.000 0.220 77 P C -1.085 176.235 177.300 0.034 0.000 1.778 77 P CA -0.121 62.994 63.100 0.025 0.000 0.912 77 P CB -0.244 31.458 31.700 0.005 0.000 1.861 78 R N -1.143 119.383 120.500 0.043 0.000 2.799 78 R HA 0.787 5.128 4.340 0.001 0.000 0.270 78 R C -1.360 175.015 176.300 0.125 0.000 1.010 78 R CA -1.238 54.906 56.100 0.074 0.000 0.916 78 R CB 1.269 31.557 30.300 -0.020 0.000 1.228 78 R HN -0.218 nan 8.270 nan 0.000 0.469 79 V N 0.707 120.717 119.914 0.159 0.000 2.656 79 V HA 0.570 4.691 4.120 0.001 0.000 0.307 79 V C -0.168 175.983 176.094 0.095 0.000 1.051 79 V CA -0.963 61.400 62.300 0.105 0.000 0.893 79 V CB 1.867 33.761 31.823 0.119 0.000 0.999 79 V HN 0.975 nan 8.190 nan 0.000 0.426 80 A N 3.257 126.094 122.820 0.027 0.000 2.450 80 A HA 0.564 4.884 4.320 0.001 0.000 0.255 80 A C 0.136 177.571 177.584 -0.248 0.000 1.096 80 A CA 0.081 52.049 52.037 -0.114 0.000 0.778 80 A CB -0.114 18.826 19.000 -0.099 0.000 1.031 80 A HN 0.847 nan 8.150 nan 0.000 0.494 81 N N 1.738 120.167 118.700 -0.451 0.000 2.664 81 N HA 0.465 5.206 4.740 0.001 0.000 0.257 81 N C 0.540 175.794 175.510 -0.426 0.000 1.108 81 N CA 0.844 53.515 53.050 -0.631 0.000 0.822 81 N CB 0.409 38.313 38.487 -0.972 0.000 1.199 81 N HN 1.435 nan 8.380 nan 0.000 0.529 82 G N 2.366 111.001 108.800 -0.275 0.000 2.591 82 G HA2 -0.353 3.607 3.960 0.001 0.000 0.298 82 G HA3 -0.353 3.607 3.960 0.001 0.000 0.298 82 G C 0.795 175.518 174.900 -0.294 0.000 1.195 82 G CA 0.733 45.699 45.100 -0.223 0.000 0.989 82 G HN 1.224 nan 8.290 nan 0.000 0.551 83 S N -0.361 115.165 115.700 -0.289 0.000 2.575 83 S HA 0.570 5.040 4.470 0.001 0.000 0.215 83 S C 1.158 175.427 174.600 -0.552 0.000 0.966 83 S CA 1.195 59.196 58.200 -0.333 0.000 0.911 83 S CB 0.299 63.383 63.200 -0.194 0.000 0.780 83 S HN 0.893 nan 8.310 nan 0.000 0.514 84 S N 0.519 115.869 115.700 -0.584 0.000 2.718 84 S HA 0.821 5.291 4.470 0.001 0.000 0.292 84 S C -0.844 173.145 174.600 -1.019 0.000 1.125 84 S CA -0.562 57.249 58.200 -0.647 0.000 1.013 84 S CB 0.407 63.419 63.200 -0.315 0.000 1.192 84 S HN 0.398 nan 8.310 nan 0.000 0.535 85 F N -0.135 119.733 119.950 -0.137 0.000 2.599 85 F HA 0.568 5.095 4.527 0.000 0.000 0.311 85 F C -0.664 175.056 175.800 -0.133 0.000 1.076 85 F CA -0.936 56.985 58.000 -0.132 0.000 0.937 85 F CB 1.328 40.281 39.000 -0.079 0.000 1.282 85 F HN 0.104 nan 8.300 nan 0.000 0.460 86 V N 1.250 121.208 119.914 0.074 0.000 2.417 86 V HA 0.410 4.530 4.120 0.001 0.000 0.291 86 V C -0.262 175.892 176.094 0.100 0.000 1.024 86 V CA -0.713 61.612 62.300 0.043 0.000 0.861 86 V CB 1.727 33.566 31.823 0.026 0.000 0.985 86 V HN 0.815 nan 8.190 nan 0.000 0.436 87 T N 4.444 119.043 114.554 0.076 0.000 2.851 87 T HA 0.295 4.646 4.350 0.001 0.000 0.298 87 T C 0.078 174.820 174.700 0.072 0.000 0.977 87 T CA -0.171 61.966 62.100 0.062 0.000 1.126 87 T CB 1.172 70.060 68.868 0.033 0.000 0.916 87 T HN 0.374 nan 8.240 nan 0.000 0.529 88 V N 5.652 125.612 119.914 0.077 0.000 2.405 88 V HA 0.201 4.321 4.120 0.001 0.000 0.264 88 V C 1.213 177.319 176.094 0.019 0.000 1.048 88 V CA 0.032 62.372 62.300 0.067 0.000 0.966 88 V CB 0.494 32.374 31.823 0.095 0.000 1.015 88 V HN 0.816 nan 8.190 nan 0.000 0.477 89 R N 3.060 123.564 120.500 0.006 0.000 2.335 89 R HA 0.478 4.819 4.340 0.001 0.000 0.210 89 R C 0.814 177.101 176.300 -0.022 0.000 0.892 89 R CA 0.456 56.553 56.100 -0.004 0.000 1.048 89 R CB 1.068 31.372 30.300 0.006 0.000 1.067 89 R HN 0.841 nan 8.270 nan 0.000 0.524 90 G N -0.311 108.463 108.800 -0.045 0.000 2.321 90 G HA2 0.075 4.036 3.960 0.001 0.000 0.296 90 G HA3 0.075 4.036 3.960 0.001 0.000 0.296 90 G C -0.886 173.957 174.900 -0.095 0.000 1.287 90 G CA -0.262 44.803 45.100 -0.058 0.000 0.846 90 G HN -0.019 nan 8.290 nan 0.000 0.508 91 S N -0.919 114.732 115.700 -0.081 0.000 2.902 91 S HA 0.383 4.854 4.470 0.001 0.000 0.250 91 S C 0.158 174.734 174.600 -0.039 0.000 1.046 91 S CA 0.134 58.279 58.200 -0.093 0.000 1.069 91 S CB 0.450 63.584 63.200 -0.111 0.000 0.967 91 S HN 0.725 nan 8.310 nan 0.000 0.530 92 T N 3.114 117.656 114.554 -0.020 0.000 2.817 92 T HA 0.118 4.468 4.350 0.001 0.000 0.295 92 T C 0.026 174.740 174.700 0.023 0.000 0.958 92 T CA 0.263 62.364 62.100 0.003 0.000 1.157 92 T CB 0.494 69.367 68.868 0.008 0.000 0.898 92 T HN 0.571 nan 8.240 nan 0.000 0.536 93 E N 2.128 122.348 120.200 0.034 0.000 2.290 93 E HA 0.426 4.777 4.350 0.001 0.000 0.277 93 E C 0.010 176.651 176.600 0.069 0.000 1.035 93 E CA -0.721 55.718 56.400 0.064 0.000 0.873 93 E CB 0.486 30.224 29.700 0.064 0.000 1.029 93 E HN 0.731 nan 8.360 nan 0.000 0.419 94 A N 3.458 126.336 122.820 0.096 0.000 2.322 94 A HA 0.599 4.919 4.320 0.001 0.000 0.269 94 A C -0.084 177.553 177.584 0.088 0.000 1.094 94 A CA 0.025 52.117 52.037 0.092 0.000 0.807 94 A CB 0.943 20.011 19.000 0.114 0.000 1.047 94 A HN 0.760 nan 8.150 nan 0.000 0.487 95 A N 0.797 123.657 122.820 0.066 0.000 2.252 95 A HA 0.576 4.896 4.320 0.001 0.000 0.305 95 A C 0.213 177.830 177.584 0.054 0.000 1.097 95 A CA -0.471 51.596 52.037 0.050 0.000 0.849 95 A CB 0.119 19.140 19.000 0.035 0.000 1.142 95 A HN 1.109 nan 8.150 nan 0.000 0.499 96 V N 0.819 120.753 119.914 0.035 0.000 2.694 96 V HA 0.378 4.498 4.120 0.001 0.000 0.306 96 V C 1.584 177.701 176.094 0.038 0.000 1.054 96 V CA 2.075 64.393 62.300 0.031 0.000 1.161 96 V CB 0.171 32.000 31.823 0.009 0.000 0.916 96 V HN 1.925 nan 8.190 nan 0.000 0.490 97 G N 3.391 112.220 108.800 0.048 0.000 2.232 97 G HA2 -0.091 3.870 3.960 0.001 0.000 0.226 97 G HA3 -0.091 3.870 3.960 0.001 0.000 0.226 97 G C 0.429 175.365 174.900 0.060 0.000 0.996 97 G CA 0.145 45.274 45.100 0.048 0.000 0.626 97 G HN 1.487 nan 8.290 nan 0.000 0.509 98 A N 0.535 123.399 122.820 0.074 0.000 2.386 98 A HA 0.842 5.163 4.320 0.001 0.000 0.248 98 A C 0.923 178.568 177.584 0.101 0.000 1.082 98 A CA 1.062 53.149 52.037 0.083 0.000 0.789 98 A CB 0.506 19.560 19.000 0.090 0.000 1.025 98 A HN 2.081 nan 8.150 nan 0.000 0.490 99 A N 0.528 123.403 122.820 0.091 0.000 2.371 99 A HA 0.591 4.911 4.320 0.001 0.000 0.257 99 A C -0.070 177.586 177.584 0.120 0.000 1.089 99 A CA -0.109 51.986 52.037 0.097 0.000 0.794 99 A CB 0.529 19.573 19.000 0.073 0.000 1.029 99 A HN 2.038 nan 8.150 nan 0.000 0.488 100 V N 1.227 121.222 119.914 0.134 0.000 3.147 100 V HA 0.566 4.687 4.120 0.001 0.000 0.299 100 V C -0.935 175.188 176.094 0.049 0.000 1.302 100 V CA -0.474 61.917 62.300 0.152 0.000 1.015 100 V CB 1.821 33.825 31.823 0.303 0.000 1.086 100 V HN 1.259 nan 8.190 nan 0.000 0.437 101 c N 3.221 121.761 118.600 -0.100 0.000 3.044 101 c HA 0.949 5.519 4.570 0.001 0.000 0.315 101 c C -0.694 172.997 174.090 -0.664 0.000 1.320 101 c CA -0.452 55.600 56.329 -0.460 0.000 1.582 101 c CB 1.603 43.659 42.510 -0.758 0.000 2.039 101 c HN 1.224 nan 8.230 nan 0.000 0.466 102 H N -1.015 117.382 119.070 -1.122 0.000 2.980 102 H HA 0.756 5.312 4.556 0.001 0.000 0.367 102 H C -1.102 173.810 175.328 -0.693 0.000 1.206 102 H CA -0.297 55.064 56.048 -1.145 0.000 1.126 102 H CB 1.482 29.929 29.762 -2.191 0.000 1.838 102 H HN 0.549 nan 8.280 nan 0.000 0.552 103 S N 1.622 117.052 115.700 -0.450 0.000 2.519 103 S HA 0.757 5.227 4.470 0.001 0.000 0.309 103 S C -0.532 173.955 174.600 -0.188 0.000 1.100 103 S CA 0.039 58.090 58.200 -0.248 0.000 1.059 103 S CB 0.737 63.921 63.200 -0.026 0.000 1.008 103 S HN 1.163 nan 8.310 nan 0.000 0.478 104 G N 2.681 111.374 108.800 -0.179 0.000 2.690 104 G HA2 0.391 4.351 3.960 0.001 0.000 0.293 104 G HA3 0.391 4.351 3.960 0.001 0.000 0.293 104 G C 0.272 175.136 174.900 -0.061 0.000 1.399 104 G CA -0.863 44.198 45.100 -0.065 0.000 0.890 104 G HN 0.754 nan 8.290 nan 0.000 0.485 105 R N -0.896 119.584 120.500 -0.033 0.000 2.237 105 R HA -0.003 4.338 4.340 0.001 0.000 0.219 105 R C 1.165 177.447 176.300 -0.031 0.000 1.080 105 R CA 1.895 57.974 56.100 -0.035 0.000 0.995 105 R CB -0.288 29.992 30.300 -0.033 0.000 0.875 105 R HN 0.363 nan 8.270 nan 0.000 0.462 106 T N 0.251 114.794 114.554 -0.019 0.000 2.988 106 T HA -0.034 4.317 4.350 0.001 0.000 0.240 106 T C 1.601 176.289 174.700 -0.021 0.000 1.014 106 T CA 1.390 63.483 62.100 -0.011 0.000 1.155 106 T CB 0.270 69.144 68.868 0.011 0.000 0.872 106 T HN 0.539 nan 8.240 nan 0.000 0.440 107 T N -0.783 113.752 114.554 -0.032 0.000 3.069 107 T HA 0.531 4.881 4.350 0.001 0.000 0.252 107 T C 1.409 176.041 174.700 -0.113 0.000 1.053 107 T CA 0.578 62.644 62.100 -0.056 0.000 0.964 107 T CB 0.008 68.858 68.868 -0.030 0.000 1.005 107 T HN 0.549 nan 8.240 nan 0.000 0.532 108 G N 1.529 110.256 108.800 -0.121 0.000 2.523 108 G HA2 -0.279 3.682 3.960 0.001 0.000 0.271 108 G HA3 -0.279 3.682 3.960 0.001 0.000 0.271 108 G C -0.497 174.304 174.900 -0.165 0.000 1.146 108 G CA -0.046 44.987 45.100 -0.113 0.000 0.961 108 G HN 0.676 nan 8.290 nan 0.000 0.549 109 Y N 2.855 122.994 120.300 -0.269 0.000 2.402 109 Y HA 0.638 5.189 4.550 0.001 0.000 0.332 109 Y C -0.050 175.673 175.900 -0.294 0.000 0.960 109 Y CA -0.727 57.186 58.100 -0.313 0.000 1.228 109 Y CB 0.960 39.289 38.460 -0.218 0.000 1.120 109 Y HN 0.462 nan 8.280 nan 0.000 0.491 110 Q N 5.123 124.505 119.800 -0.698 0.000 2.337 110 Q HA 0.486 4.827 4.340 0.001 0.000 0.266 110 Q C -1.035 174.691 176.000 -0.456 0.000 1.023 110 Q CA -0.491 55.042 55.803 -0.450 0.000 0.829 110 Q CB 2.281 30.836 28.738 -0.305 0.000 1.306 110 Q HN 0.700 nan 8.270 nan 0.000 0.449 111 c N 0.373 118.829 118.600 -0.240 0.000 2.719 111 c HA 1.027 5.598 4.570 0.001 0.000 0.327 111 c C 0.836 174.919 174.090 -0.012 0.000 1.238 111 c CA -0.273 55.963 56.329 -0.154 0.000 1.727 111 c CB 1.698 44.138 42.510 -0.117 0.000 2.256 111 c HN 1.037 nan 8.230 nan 0.000 0.489 112 G N 0.585 109.415 108.800 0.050 0.000 2.474 112 G HA2 0.654 4.614 3.960 0.001 0.000 0.234 112 G HA3 0.654 4.614 3.960 0.001 0.000 0.234 112 G C -1.344 173.631 174.900 0.125 0.000 1.204 112 G CA -0.113 45.045 45.100 0.098 0.000 0.939 112 G HN 0.684 nan 8.290 nan 0.000 0.491 113 T N 0.287 114.928 114.554 0.144 0.000 2.906 113 T HA 0.609 4.960 4.350 0.001 0.000 0.295 113 T C -0.390 174.407 174.700 0.162 0.000 1.075 113 T CA -0.368 61.814 62.100 0.137 0.000 1.005 113 T CB 1.919 70.842 68.868 0.092 0.000 1.136 113 T HN 0.470 nan 8.240 nan 0.000 0.498 114 I N 2.570 123.231 120.570 0.151 0.000 2.396 114 I HA 0.178 4.349 4.170 0.001 0.000 0.289 114 I C 1.616 177.771 176.117 0.062 0.000 1.056 114 I CA -0.186 61.190 61.300 0.128 0.000 1.365 114 I CB 1.259 39.343 38.000 0.140 0.000 1.407 114 I HN 0.917 nan 8.210 nan 0.000 0.509 115 T N 2.011 116.582 114.554 0.029 0.000 3.015 115 T HA 0.538 4.888 4.350 0.001 0.000 0.250 115 T C 0.409 175.097 174.700 -0.020 0.000 1.057 115 T CA 0.057 62.163 62.100 0.009 0.000 1.066 115 T CB 0.529 69.405 68.868 0.013 0.000 0.959 115 T HN 0.653 nan 8.240 nan 0.000 0.488 116 A N 0.173 122.961 122.820 -0.053 0.000 2.586 116 A HA 0.709 5.029 4.320 0.001 0.000 0.291 116 A C -1.653 175.858 177.584 -0.122 0.000 1.062 116 A CA -1.116 50.878 52.037 -0.072 0.000 0.666 116 A CB 1.254 20.212 19.000 -0.069 0.000 1.281 116 A HN 0.195 nan 8.150 nan 0.000 0.421 117 K N 0.245 120.579 120.400 -0.111 0.000 2.433 117 K HA 0.563 4.883 4.320 0.001 0.000 0.252 117 K C -0.046 176.482 176.600 -0.120 0.000 1.015 117 K CA -0.736 55.467 56.287 -0.141 0.000 0.860 117 K CB 1.770 34.208 32.500 -0.104 0.000 1.359 117 K HN 0.910 nan 8.250 nan 0.000 0.452 118 N N 0.488 119.110 118.700 -0.129 0.000 2.740 118 N HA -0.169 4.571 4.740 0.001 0.000 0.248 118 N C -1.186 174.261 175.510 -0.104 0.000 1.062 118 N CA -0.235 52.754 53.050 -0.102 0.000 0.704 118 N CB -0.431 38.013 38.487 -0.073 0.000 0.968 118 N HN 0.150 nan 8.380 nan 0.000 0.547 119 V N 1.106 120.941 119.914 -0.131 0.000 2.567 119 V HA 0.283 4.404 4.120 0.001 0.000 0.289 119 V C 0.859 176.875 176.094 -0.129 0.000 1.049 119 V CA -0.013 62.212 62.300 -0.125 0.000 0.969 119 V CB 1.724 33.462 31.823 -0.141 0.000 0.995 119 V HN 0.130 nan 8.190 nan 0.000 0.471 120 T N 4.186 118.666 114.554 -0.124 0.000 2.795 120 T HA 0.639 4.989 4.350 0.001 0.000 0.282 120 T C 0.031 174.612 174.700 -0.198 0.000 0.980 120 T CA -0.195 61.818 62.100 -0.144 0.000 1.012 120 T CB 1.342 70.139 68.868 -0.117 0.000 0.936 120 T HN 0.922 nan 8.240 nan 0.000 0.457 121 A N 3.758 126.394 122.820 -0.307 0.000 2.304 121 A HA 0.605 4.925 4.320 0.001 0.000 0.323 121 A C 0.036 177.291 177.584 -0.548 0.000 1.195 121 A CA -0.894 50.840 52.037 -0.506 0.000 0.826 121 A CB 0.452 18.919 19.000 -0.889 0.000 1.184 121 A HN 0.740 nan 8.150 nan 0.000 0.496 122 N N 2.628 121.108 118.700 -0.367 0.000 2.801 122 N HA 0.240 4.980 4.740 0.001 0.000 0.235 122 N C -1.044 174.403 175.510 -0.106 0.000 1.069 122 N CA 0.287 53.211 53.050 -0.210 0.000 0.946 122 N CB 0.262 38.686 38.487 -0.106 0.000 1.212 122 N HN 0.683 nan 8.380 nan 0.000 0.509 123 Y N -0.041 120.261 120.300 0.003 0.000 2.295 123 Y HA 0.216 4.767 4.550 0.002 0.000 0.331 123 Y C 1.778 177.685 175.900 0.012 0.000 1.311 123 Y CA -1.020 57.095 58.100 0.025 0.000 1.430 123 Y CB 0.773 39.290 38.460 0.096 0.000 1.339 123 Y HN 0.394 nan 8.280 nan 0.000 0.552 124 A N 0.821 123.770 122.820 0.215 0.000 1.940 124 A HA -0.220 4.100 4.320 0.001 0.000 0.219 124 A C 1.629 179.266 177.584 0.087 0.000 1.176 124 A CA 2.034 54.138 52.037 0.112 0.000 0.631 124 A CB -0.559 18.491 19.000 0.083 0.000 0.814 124 A HN 0.879 nan 8.150 nan 0.000 0.446 125 E N -1.347 118.921 120.200 0.114 0.000 2.435 125 E HA 0.388 4.739 4.350 0.001 0.000 0.195 125 E C 0.911 177.471 176.600 -0.067 0.000 1.029 125 E CA 0.706 57.122 56.400 0.026 0.000 0.865 125 E CB 0.139 29.863 29.700 0.040 0.000 0.833 125 E HN 0.734 nan 8.360 nan 0.000 0.510 126 G N -0.583 108.194 108.800 -0.039 0.000 2.369 126 G HA2 0.363 4.323 3.960 0.001 0.000 0.307 126 G HA3 0.363 4.323 3.960 0.001 0.000 0.307 126 G C -1.277 173.573 174.900 -0.084 0.000 1.327 126 G CA -0.670 44.382 45.100 -0.080 0.000 0.963 126 G HN 0.234 nan 8.290 nan 0.000 0.590 127 A N -1.070 121.687 122.820 -0.105 0.000 2.371 127 A HA 0.742 5.063 4.320 0.001 0.000 0.257 127 A C 0.022 177.530 177.584 -0.127 0.000 1.089 127 A CA -0.195 51.762 52.037 -0.135 0.000 0.794 127 A CB 1.153 20.086 19.000 -0.112 0.000 1.029 127 A HN 1.728 nan 8.150 nan 0.000 0.488 128 V N 3.668 123.489 119.914 -0.154 0.000 2.483 128 V HA 0.391 4.512 4.120 0.001 0.000 0.297 128 V C 0.100 176.143 176.094 -0.086 0.000 1.027 128 V CA -0.573 61.695 62.300 -0.052 0.000 0.855 128 V CB 1.345 33.235 31.823 0.111 0.000 0.995 128 V HN 1.036 nan 8.190 nan 0.000 0.424 129 R N 2.587 123.058 120.500 -0.049 0.000 2.700 129 R HA 0.692 5.032 4.340 0.001 0.000 0.253 129 R C 1.065 177.336 176.300 -0.048 0.000 1.091 129 R CA -0.304 55.760 56.100 -0.061 0.000 1.104 129 R CB 0.912 31.180 30.300 -0.054 0.000 1.202 129 R HN 0.986 nan 8.270 nan 0.000 0.532 130 G N 0.589 109.350 108.800 -0.066 0.000 2.179 130 G HA2 -0.264 3.696 3.960 0.001 0.000 0.257 130 G HA3 -0.264 3.696 3.960 0.001 0.000 0.257 130 G C -0.006 174.830 174.900 -0.106 0.000 1.010 130 G CA 0.103 45.160 45.100 -0.071 0.000 0.736 130 G HN 0.310 nan 8.290 nan 0.000 0.513 131 L N 0.434 121.575 121.223 -0.137 0.000 2.395 131 L HA 0.502 4.843 4.340 0.001 0.000 0.269 131 L C 0.860 177.515 176.870 -0.358 0.000 1.133 131 L CA -0.381 54.328 54.840 -0.219 0.000 0.812 131 L CB 1.091 43.048 42.059 -0.170 0.000 1.125 131 L HN 0.094 nan 8.230 nan 0.000 0.452 132 T N 1.822 115.974 114.554 -0.670 0.000 2.837 132 T HA 0.242 4.593 4.350 0.001 0.000 0.285 132 T C -0.341 173.866 174.700 -0.820 0.000 0.984 132 T CA -0.404 61.193 62.100 -0.838 0.000 1.049 132 T CB 1.460 69.533 68.868 -1.325 0.000 0.947 132 T HN 0.495 nan 8.240 nan 0.000 0.472 133 Q N 1.729 121.258 119.800 -0.451 0.000 2.245 133 Q HA 0.631 4.971 4.340 0.001 0.000 0.256 133 Q C -0.856 175.055 176.000 -0.148 0.000 0.942 133 Q CA -0.535 55.102 55.803 -0.276 0.000 0.896 133 Q CB 1.323 29.966 28.738 -0.158 0.000 1.272 133 Q HN 0.668 nan 8.270 nan 0.000 0.442 134 S N 1.382 117.050 115.700 -0.053 0.000 2.618 134 S HA 0.363 4.834 4.470 0.001 0.000 0.277 134 S C -0.469 174.219 174.600 0.147 0.000 1.138 134 S CA -0.677 57.594 58.200 0.119 0.000 0.844 134 S CB 0.914 64.311 63.200 0.328 0.000 1.127 134 S HN 0.847 nan 8.310 nan 0.000 0.474 135 N N 1.569 120.365 118.700 0.161 0.000 2.235 135 N HA 0.278 5.019 4.740 0.001 0.000 0.209 135 N C 0.111 175.716 175.510 0.158 0.000 1.122 135 N CA -0.003 53.126 53.050 0.131 0.000 0.845 135 N CB 0.035 38.575 38.487 0.088 0.000 1.004 135 N HN 0.599 nan 8.380 nan 0.000 0.499 136 A N 0.633 123.596 122.820 0.239 0.000 2.425 136 A HA 0.421 4.741 4.320 0.001 0.000 0.249 136 A C 0.899 178.618 177.584 0.226 0.000 1.084 136 A CA -0.581 51.580 52.037 0.208 0.000 0.781 136 A CB -0.200 18.934 19.000 0.223 0.000 1.019 136 A HN 0.632 nan 8.150 nan 0.000 0.490 137 c N 2.283 120.982 118.600 0.166 0.000 2.595 137 c HA 0.862 5.433 4.570 0.001 0.000 0.384 137 c C 0.001 174.253 174.090 0.270 0.000 1.289 137 c CA -0.449 55.981 56.329 0.169 0.000 2.372 137 c CB -0.389 42.182 42.510 0.102 0.000 2.593 137 c HN 1.137 nan 8.230 nan 0.000 0.639 138 M N 2.229 121.961 119.600 0.220 0.000 2.683 138 M HA 0.931 5.411 4.480 0.001 0.000 0.274 138 M C -0.499 175.896 176.300 0.158 0.000 1.272 138 M CA -0.025 55.429 55.300 0.257 0.000 0.833 138 M CB 1.340 34.065 32.600 0.209 0.000 1.708 138 M HN 1.239 nan 8.290 nan 0.000 0.463 139 G N -0.118 108.771 108.800 0.148 0.000 2.690 139 G HA2 0.660 4.620 3.960 0.001 0.000 0.291 139 G HA3 0.660 4.620 3.960 0.001 0.000 0.291 139 G C -1.534 173.416 174.900 0.084 0.000 1.403 139 G CA -1.309 43.846 45.100 0.093 0.000 0.864 139 G HN 0.843 nan 8.290 nan 0.000 0.480 140 R N -0.193 120.340 120.500 0.055 0.000 2.504 140 R HA 0.345 4.685 4.340 0.001 0.000 0.291 140 R C 1.329 177.650 176.300 0.035 0.000 0.974 140 R CA 1.550 57.675 56.100 0.042 0.000 1.077 140 R CB 0.458 30.770 30.300 0.020 0.000 0.926 140 R HN 1.470 nan 8.270 nan 0.000 0.407 141 G N 2.584 111.407 108.800 0.038 0.000 2.278 141 G HA2 -0.222 3.739 3.960 0.001 0.000 0.210 141 G HA3 -0.222 3.739 3.960 0.001 0.000 0.210 141 G C 0.507 175.424 174.900 0.029 0.000 1.000 141 G CA 0.049 45.155 45.100 0.010 0.000 0.635 141 G HN 0.590 nan 8.290 nan 0.000 0.495 142 D N 1.387 121.835 120.400 0.080 0.000 2.312 142 D HA 0.169 4.810 4.640 0.001 0.000 0.211 142 D C 1.508 177.898 176.300 0.150 0.000 0.964 142 D CA 0.904 54.979 54.000 0.126 0.000 0.877 142 D CB -0.077 40.861 40.800 0.229 0.000 0.924 142 D HN 0.382 nan 8.370 nan 0.000 0.515 143 S N -0.711 115.070 115.700 0.135 0.000 2.573 143 S HA 0.256 4.727 4.470 0.001 0.000 0.297 143 S C 1.591 176.245 174.600 0.091 0.000 1.280 143 S CA 0.846 59.128 58.200 0.137 0.000 1.061 143 S CB 0.756 64.033 63.200 0.128 0.000 0.812 143 S HN 0.483 nan 8.310 nan 0.000 0.500 144 G N 2.381 111.261 108.800 0.133 0.000 2.253 144 G HA2 -0.201 3.759 3.960 0.001 0.000 0.251 144 G HA3 -0.201 3.759 3.960 0.001 0.000 0.251 144 G C 0.448 175.441 174.900 0.156 0.000 0.998 144 G CA -0.021 45.180 45.100 0.169 0.000 0.621 144 G HN 1.155 nan 8.290 nan 0.000 0.524 145 G N 0.447 109.330 108.800 0.139 0.000 2.594 145 G HA2 0.512 4.473 3.960 0.001 0.000 0.243 145 G HA3 0.512 4.473 3.960 0.001 0.000 0.243 145 G C 0.533 175.435 174.900 0.004 0.000 1.229 145 G CA 0.802 45.926 45.100 0.040 0.000 0.843 145 G HN 1.182 nan 8.290 nan 0.000 0.578 146 S N -0.251 115.303 115.700 -0.243 0.000 2.533 146 S HA 0.151 4.621 4.470 0.001 0.000 0.282 146 S C -1.021 173.512 174.600 -0.113 0.000 1.304 146 S CA 0.015 57.978 58.200 -0.395 0.000 1.063 146 S CB 0.604 63.408 63.200 -0.660 0.000 0.881 146 S HN 0.478 nan 8.310 nan 0.000 0.493 147 W N 2.500 123.804 121.300 0.007 0.000 2.471 147 W HA 0.748 5.409 4.660 0.001 0.000 0.318 147 W C -0.170 176.374 176.519 0.043 0.000 1.034 147 W CA -0.530 56.744 57.345 -0.118 0.000 1.224 147 W CB 0.987 30.065 29.460 -0.636 0.000 1.335 147 W HN 0.569 nan 8.180 nan 0.000 0.452 148 I N 2.764 123.432 120.570 0.163 0.000 2.918 148 I HA 0.435 4.606 4.170 0.001 0.000 0.301 148 I C 0.067 176.260 176.117 0.127 0.000 1.312 148 I CA -0.635 60.778 61.300 0.189 0.000 1.007 148 I CB 1.975 40.142 38.000 0.279 0.000 1.281 148 I HN 0.366 nan 8.210 nan 0.000 0.440 149 T N 1.120 115.745 114.554 0.119 0.000 2.874 149 T HA 0.217 4.567 4.350 0.001 0.000 0.281 149 T C 1.217 175.987 174.700 0.117 0.000 0.994 149 T CA 0.050 62.214 62.100 0.106 0.000 1.015 149 T CB 1.425 70.347 68.868 0.089 0.000 1.028 149 T HN 0.720 nan 8.240 nan 0.000 0.523 150 S N 0.400 116.166 115.700 0.109 0.000 2.442 150 S HA -0.042 4.428 4.470 0.001 0.000 0.236 150 S C 2.006 176.655 174.600 0.080 0.000 1.007 150 S CA 0.426 58.692 58.200 0.110 0.000 0.965 150 S CB -0.895 62.360 63.200 0.092 0.000 0.773 150 S HN 1.035 nan 8.310 nan 0.000 0.504 151 A N 0.663 123.525 122.820 0.069 0.000 2.238 151 A HA 0.573 4.894 4.320 0.001 0.000 0.208 151 A C 1.682 179.296 177.584 0.050 0.000 1.177 151 A CA 0.432 52.501 52.037 0.052 0.000 0.804 151 A CB -1.090 17.936 19.000 0.044 0.000 0.823 151 A HN 1.520 nan 8.150 nan 0.000 0.482 152 G N -1.281 107.559 108.800 0.068 0.000 2.141 152 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 152 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 152 G C -0.140 174.785 174.900 0.042 0.000 0.982 152 G CA 0.065 45.205 45.100 0.066 0.000 0.662 152 G HN 0.431 nan 8.290 nan 0.000 0.527 153 Q N 0.386 120.210 119.800 0.040 0.000 2.349 153 Q HA 0.625 4.965 4.340 0.001 0.000 0.254 153 Q C 0.567 176.566 176.000 -0.003 0.000 0.980 153 Q CA 0.387 56.194 55.803 0.007 0.000 0.924 153 Q CB 1.306 30.056 28.738 0.019 0.000 1.209 153 Q HN 0.854 nan 8.270 nan 0.000 0.445 154 A N 3.371 126.124 122.820 -0.112 0.000 2.492 154 A HA 0.081 4.402 4.320 0.001 0.000 0.254 154 A C 0.835 178.349 177.584 -0.118 0.000 1.091 154 A CA -0.013 51.876 52.037 -0.247 0.000 0.768 154 A CB 0.346 18.786 19.000 -0.932 0.000 1.028 154 A HN 0.594 nan 8.150 nan 0.000 0.498 155 Q N 1.561 121.374 119.800 0.022 0.000 2.390 155 Q HA 0.297 4.637 4.340 0.001 0.000 0.216 155 Q C 0.949 177.002 176.000 0.088 0.000 0.916 155 Q CA 1.209 57.030 55.803 0.030 0.000 0.911 155 Q CB 0.644 29.329 28.738 -0.089 0.000 1.035 155 Q HN 1.128 nan 8.270 nan 0.000 0.541 156 G N -0.063 108.825 108.800 0.146 0.000 2.323 156 G HA2 0.359 4.319 3.960 0.001 0.000 0.291 156 G HA3 0.359 4.319 3.960 0.001 0.000 0.291 156 G C -1.650 173.500 174.900 0.418 0.000 1.278 156 G CA -0.197 45.085 45.100 0.302 0.000 0.860 156 G HN 0.163 nan 8.290 nan 0.000 0.504 157 V N -2.695 117.453 119.914 0.391 0.000 2.680 157 V HA 0.842 4.963 4.120 0.001 0.000 0.309 157 V C 0.309 176.634 176.094 0.385 0.000 1.052 157 V CA -0.937 61.594 62.300 0.386 0.000 0.908 157 V CB 1.647 33.658 31.823 0.314 0.000 1.001 157 V HN 1.197 nan 8.190 nan 0.000 0.431 158 M N 3.755 123.645 119.600 0.483 0.000 2.327 158 M HA 0.219 4.700 4.480 0.001 0.000 0.353 158 M C 1.086 177.574 176.300 0.313 0.000 1.539 158 M CA 1.339 56.919 55.300 0.465 0.000 1.039 158 M CB 0.901 33.793 32.600 0.487 0.000 1.967 158 M HN 1.095 nan 8.290 nan 0.000 0.459 159 S N 2.658 118.524 115.700 0.277 0.000 2.591 159 S HA 0.630 5.100 4.470 0.001 0.000 0.235 159 S C 0.468 175.223 174.600 0.259 0.000 1.074 159 S CA 0.420 58.807 58.200 0.313 0.000 0.925 159 S CB 0.097 63.491 63.200 0.323 0.000 0.818 159 S HN 0.974 nan 8.310 nan 0.000 0.535 160 G N -1.452 107.492 108.800 0.240 0.000 2.489 160 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 160 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 160 G C -0.632 174.378 174.900 0.182 0.000 1.311 160 G CA -0.027 45.186 45.100 0.189 0.000 0.813 160 G HN 0.977 nan 8.290 nan 0.000 0.480 161 G N -0.950 107.950 108.800 0.166 0.000 2.466 161 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 161 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 161 G C -1.020 173.942 174.900 0.105 0.000 1.460 161 G CA -0.177 44.997 45.100 0.124 0.000 0.791 161 G HN 1.316 nan 8.290 nan 0.000 0.505 162 N N 0.431 119.178 118.700 0.079 0.000 3.178 162 N HA 0.197 4.937 4.740 0.001 0.000 0.300 162 N C 0.643 176.188 175.510 0.058 0.000 1.242 162 N CA 0.099 53.187 53.050 0.063 0.000 1.192 162 N CB 0.435 38.949 38.487 0.045 0.000 1.463 162 N HN 0.925 nan 8.380 nan 0.000 0.539 163 V N -1.301 118.650 119.914 0.061 0.000 2.843 163 V HA 0.153 4.274 4.120 0.001 0.000 0.305 163 V C 0.435 176.553 176.094 0.040 0.000 1.065 163 V CA -0.431 61.900 62.300 0.052 0.000 1.116 163 V CB 0.625 32.478 31.823 0.049 0.000 0.968 163 V HN 0.350 nan 8.190 nan 0.000 0.487 164 Q N 2.808 122.629 119.800 0.036 0.000 2.298 164 Q HA 0.339 4.680 4.340 0.001 0.000 0.181 164 Q C 1.830 177.844 176.000 0.023 0.000 1.004 164 Q CA 0.209 56.029 55.803 0.028 0.000 1.050 164 Q CB 0.702 29.456 28.738 0.026 0.000 1.254 164 Q HN 1.043 nan 8.270 nan 0.000 0.531 165 S N 0.477 116.189 115.700 0.019 0.000 2.440 165 S HA -0.166 4.305 4.470 0.001 0.000 0.238 165 S C 1.029 175.637 174.600 0.014 0.000 1.010 165 S CA 1.573 59.782 58.200 0.015 0.000 0.972 165 S CB -0.357 62.850 63.200 0.013 0.000 0.774 165 S HN 0.668 nan 8.310 nan 0.000 0.501 166 N N 1.329 120.038 118.700 0.016 0.000 2.383 166 N HA 0.195 4.936 4.740 0.001 0.000 0.192 166 N C 1.241 176.762 175.510 0.017 0.000 1.141 166 N CA 0.728 53.786 53.050 0.015 0.000 0.851 166 N CB -0.584 37.912 38.487 0.015 0.000 0.976 166 N HN 0.665 nan 8.380 nan 0.000 0.465 167 G N -0.047 108.765 108.800 0.021 0.000 2.176 167 G HA2 -0.324 3.637 3.960 0.001 0.000 0.253 167 G HA3 -0.324 3.637 3.960 0.001 0.000 0.253 167 G C -0.186 174.734 174.900 0.035 0.000 0.979 167 G CA 0.421 45.535 45.100 0.024 0.000 0.641 167 G HN 0.880 nan 8.290 nan 0.000 0.530 168 N N -1.249 117.474 118.700 0.039 0.000 2.972 168 N HA 0.578 5.319 4.740 0.001 0.000 0.262 168 N C -0.157 175.385 175.510 0.053 0.000 1.478 168 N CA -0.406 52.676 53.050 0.053 0.000 0.841 168 N CB 0.319 38.836 38.487 0.050 0.000 1.512 168 N HN 0.169 nan 8.380 nan 0.000 0.548 169 N N -1.419 117.321 118.700 0.066 0.000 2.338 169 N HA 0.168 4.908 4.740 0.001 0.000 0.251 169 N C -0.435 175.110 175.510 0.058 0.000 1.199 169 N CA -0.512 52.574 53.050 0.060 0.000 0.879 169 N CB -0.661 37.867 38.487 0.069 0.000 1.159 169 N HN 0.565 nan 8.380 nan 0.000 0.514 170 c N -1.049 117.582 118.600 0.052 0.000 2.481 170 c HA 0.294 4.864 4.570 0.001 0.000 0.275 170 c C 2.260 176.369 174.090 0.033 0.000 1.419 170 c CA 0.600 56.955 56.329 0.044 0.000 1.773 170 c CB -1.166 41.365 42.510 0.035 0.000 1.862 170 c HN 0.673 nan 8.230 nan 0.000 0.530 171 G N 0.597 109.415 108.800 0.030 0.000 2.985 171 G HA2 0.286 4.247 3.960 0.001 0.000 0.209 171 G HA3 0.286 4.247 3.960 0.001 0.000 0.209 171 G C 0.494 175.408 174.900 0.024 0.000 1.165 171 G CA 0.160 45.275 45.100 0.024 0.000 0.776 171 G HN 0.664 nan 8.290 nan 0.000 0.541 172 I N -3.142 117.445 120.570 0.029 0.000 2.797 172 I HA 0.629 4.800 4.170 0.001 0.000 0.307 172 I C -2.791 173.344 176.117 0.029 0.000 1.033 172 I CA -3.236 58.080 61.300 0.027 0.000 1.071 172 I CB 1.999 40.016 38.000 0.028 0.000 1.255 172 I HN -0.299 nan 8.210 nan 0.000 0.445 173 P HA 0.090 nan 4.420 nan 0.000 0.267 173 P C 0.467 177.787 177.300 0.033 0.000 1.200 173 P CA -0.029 63.088 63.100 0.027 0.000 0.772 173 P CB 0.887 32.600 31.700 0.022 0.000 0.855 174 A N 2.551 125.393 122.820 0.037 0.000 1.948 174 A HA -0.219 4.102 4.320 0.001 0.000 0.220 174 A C 2.099 179.708 177.584 0.041 0.000 1.177 174 A CA 2.359 54.423 52.037 0.045 0.000 0.636 174 A CB -1.779 17.249 19.000 0.046 0.000 0.815 174 A HN 0.633 nan 8.150 nan 0.000 0.449 175 S N -0.773 114.947 115.700 0.032 0.000 2.469 175 S HA -0.178 4.293 4.470 0.001 0.000 0.238 175 S C 1.476 176.090 174.600 0.024 0.000 0.998 175 S CA 1.378 59.594 58.200 0.026 0.000 0.957 175 S CB -0.336 62.877 63.200 0.021 0.000 0.764 175 S HN 0.741 nan 8.310 nan 0.000 0.514 176 Q N 0.025 119.841 119.800 0.027 0.000 2.247 176 Q HA 0.276 4.617 4.340 0.001 0.000 0.211 176 Q C -0.013 176.005 176.000 0.030 0.000 0.861 176 Q CA -0.189 55.629 55.803 0.025 0.000 0.949 176 Q CB 0.520 29.272 28.738 0.023 0.000 1.115 176 Q HN 0.481 nan 8.270 nan 0.000 0.507 177 R N 0.648 121.172 120.500 0.040 0.000 2.404 177 R HA 0.389 4.730 4.340 0.001 0.000 0.291 177 R C -0.379 175.949 176.300 0.047 0.000 1.025 177 R CA -0.114 56.017 56.100 0.052 0.000 0.991 177 R CB 1.457 31.800 30.300 0.072 0.000 1.053 177 R HN -0.153 nan 8.270 nan 0.000 0.479 178 S N 1.303 117.031 115.700 0.046 0.000 2.664 178 S HA 0.267 4.738 4.470 0.001 0.000 0.262 178 S C -1.176 173.451 174.600 0.044 0.000 1.229 178 S CA -0.548 57.668 58.200 0.027 0.000 1.151 178 S CB 0.766 63.970 63.200 0.007 0.000 1.054 178 S HN 0.518 nan 8.310 nan 0.000 0.483 179 S N 5.042 120.775 115.700 0.055 0.000 2.456 179 S HA 0.600 5.071 4.470 0.001 0.000 0.316 179 S C -0.641 173.920 174.600 -0.065 0.000 1.089 179 S CA -0.617 57.632 58.200 0.082 0.000 1.101 179 S CB 0.752 64.091 63.200 0.232 0.000 0.995 179 S HN 0.705 nan 8.310 nan 0.000 0.468 180 L N 4.593 125.777 121.223 -0.066 0.000 2.322 180 L HA 0.704 5.045 4.340 0.001 0.000 0.281 180 L C -0.687 176.071 176.870 -0.187 0.000 1.014 180 L CA -0.905 53.822 54.840 -0.188 0.000 0.815 180 L CB 0.897 42.909 42.059 -0.079 0.000 1.247 180 L HN 0.662 nan 8.230 nan 0.000 0.421 181 F N -0.270 119.395 119.950 -0.475 0.000 2.561 181 F HA 0.708 5.236 4.527 0.001 0.000 0.321 181 F C -0.224 175.469 175.800 -0.179 0.000 1.065 181 F CA -1.314 56.420 58.000 -0.444 0.000 0.934 181 F CB 1.306 39.676 39.000 -1.050 0.000 1.215 181 F HN 0.393 nan 8.300 nan 0.000 0.471 182 E N 2.467 122.808 120.200 0.235 0.000 2.229 182 E HA 0.287 4.638 4.350 0.001 0.000 0.283 182 E C -0.537 176.255 176.600 0.319 0.000 1.030 182 E CA -0.336 56.187 56.400 0.204 0.000 0.836 182 E CB 0.653 30.494 29.700 0.236 0.000 1.068 182 E HN 0.657 nan 8.360 nan 0.000 0.401 183 R N 3.601 124.229 120.500 0.212 0.000 2.585 183 R HA -0.012 4.329 4.340 0.001 0.000 0.275 183 R C 0.950 177.377 176.300 0.211 0.000 1.018 183 R CA -0.231 56.017 56.100 0.248 0.000 1.072 183 R CB 0.355 30.727 30.300 0.120 0.000 0.953 183 R HN 0.645 nan 8.270 nan 0.000 0.419 184 L N 3.469 124.814 121.223 0.203 0.000 2.072 184 L HA -0.159 4.182 4.340 0.001 0.000 0.205 184 L C 1.921 178.837 176.870 0.077 0.000 1.079 184 L CA 1.756 56.682 54.840 0.144 0.000 0.752 184 L CB -0.316 41.784 42.059 0.069 0.000 0.906 184 L HN 0.623 nan 8.230 nan 0.000 0.436 185 Q N 0.080 119.912 119.800 0.052 0.000 2.045 185 Q HA -0.189 4.151 4.340 0.001 0.000 0.206 185 Q C -0.481 175.525 176.000 0.009 0.000 0.991 185 Q CA 2.514 58.328 55.803 0.018 0.000 0.851 185 Q CB -1.327 27.420 28.738 0.015 0.000 0.911 185 Q HN 0.484 nan 8.270 nan 0.000 0.418 186 P HA -0.141 nan 4.420 nan 0.000 0.220 186 P C 1.055 178.336 177.300 -0.032 0.000 1.148 186 P CA 1.248 64.341 63.100 -0.010 0.000 0.803 186 P CB -0.109 31.594 31.700 0.004 0.000 0.782 187 I N -0.784 119.804 120.570 0.030 0.000 2.286 187 I HA -0.187 3.983 4.170 0.001 0.000 0.245 187 I C 2.624 178.754 176.117 0.022 0.000 1.104 187 I CA 1.072 62.410 61.300 0.062 0.000 1.397 187 I CB -0.727 37.389 38.000 0.194 0.000 1.072 187 I HN -0.153 nan 8.210 nan 0.000 0.417 188 L N 0.659 121.890 121.223 0.013 0.000 2.017 188 L HA -0.210 4.130 4.340 0.001 0.000 0.208 188 L C 2.861 179.691 176.870 -0.067 0.000 1.073 188 L CA 1.936 56.761 54.840 -0.026 0.000 0.745 188 L CB -0.759 41.281 42.059 -0.032 0.000 0.894 188 L HN 0.371 nan 8.230 nan 0.000 0.432 189 S N -0.860 114.797 115.700 -0.072 0.000 2.387 189 S HA -0.248 4.223 4.470 0.001 0.000 0.226 189 S C 1.896 176.416 174.600 -0.133 0.000 1.026 189 S CA 1.009 59.158 58.200 -0.084 0.000 0.972 189 S CB -0.373 62.788 63.200 -0.064 0.000 0.814 189 S HN 0.402 nan 8.310 nan 0.000 0.477 190 Q N 0.872 120.538 119.800 -0.222 0.000 2.096 190 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 190 Q C 0.963 176.696 176.000 -0.445 0.000 0.982 190 Q CA 1.786 57.345 55.803 -0.407 0.000 0.850 190 Q CB -0.388 27.947 28.738 -0.673 0.000 0.901 190 Q HN 0.844 nan 8.270 nan 0.000 0.422 191 Y N -1.521 118.733 120.300 -0.077 0.000 2.507 191 Y HA 0.355 4.906 4.550 0.002 0.000 0.254 191 Y C 1.042 176.790 175.900 -0.254 0.000 1.171 191 Y CA -0.334 57.663 58.100 -0.172 0.000 1.238 191 Y CB 1.002 39.245 38.460 -0.362 0.000 1.148 191 Y HN 0.235 nan 8.280 nan 0.000 0.525 192 G N 1.721 110.475 108.800 -0.076 0.000 2.273 192 G HA2 -0.296 3.665 3.960 0.001 0.000 0.280 192 G HA3 -0.296 3.665 3.960 0.001 0.000 0.280 192 G C -0.297 174.511 174.900 -0.153 0.000 1.047 192 G CA 0.051 45.094 45.100 -0.095 0.000 0.869 192 G HN 0.317 nan 8.290 nan 0.000 0.502 193 L N -0.104 121.013 121.223 -0.177 0.000 2.343 193 L HA 0.693 5.034 4.340 0.001 0.000 0.275 193 L C 0.524 177.323 176.870 -0.117 0.000 1.056 193 L CA -0.725 53.992 54.840 -0.206 0.000 0.804 193 L CB 1.938 43.845 42.059 -0.253 0.000 1.203 193 L HN 0.111 nan 8.230 nan 0.000 0.440 194 S N 2.160 117.800 115.700 -0.101 0.000 2.473 194 S HA 0.465 4.935 4.470 0.001 0.000 0.307 194 S C -0.548 174.023 174.600 -0.047 0.000 1.094 194 S CA -0.547 57.614 58.200 -0.065 0.000 1.070 194 S CB 1.650 64.818 63.200 -0.054 0.000 1.019 194 S HN 0.327 nan 8.310 nan 0.000 0.480 195 L N 4.333 125.528 121.223 -0.047 0.000 2.453 195 L HA 0.307 4.647 4.340 0.001 0.000 0.272 195 L C -0.510 176.349 176.870 -0.018 0.000 1.182 195 L CA 0.313 55.130 54.840 -0.038 0.000 0.858 195 L CB 0.588 42.592 42.059 -0.092 0.000 1.120 195 L HN 0.432 nan 8.230 nan 0.000 0.474 196 V N 4.747 124.668 119.914 0.012 0.000 2.408 196 V HA 0.387 4.508 4.120 0.001 0.000 0.267 196 V C 0.498 176.598 176.094 0.010 0.000 1.047 196 V CA -0.041 62.267 62.300 0.014 0.000 0.937 196 V CB 0.694 32.537 31.823 0.033 0.000 0.999 196 V HN 0.994 nan 8.190 nan 0.000 0.472 197 T N 2.313 116.864 114.554 -0.004 0.000 2.940 197 T HA 0.923 5.273 4.350 0.001 0.000 0.288 197 T C -0.020 174.677 174.700 -0.006 0.000 1.045 197 T CA -0.274 61.822 62.100 -0.006 0.000 1.018 197 T CB 2.251 71.108 68.868 -0.017 0.000 1.151 197 T HN 0.864 nan 8.240 nan 0.000 0.529 198 G N 0.000 108.797 108.800 -0.005 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925