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 1sxt_1_B DATA FIRST_RESID 10 DATA SEQUENCE KDLRKKSELQ GTALGNLKQI YYYNEKAKTE NKESHDQFLQ HTILFKGFFT DATA SEQUENCE DHSWYNDLLV DFDSKDIVDK YKGKKVDLYG AYYGYQcAXX XXNKTAcMYG DATA SEQUENCE GVTLHDNNRL TEEKKVPINL WLDGKQNTVP LETVKTNKKN VTVQELDLQA DATA SEQUENCE RRYLQEKYNL YNSDVFDGKV QRGLIVFHTS TEPSVNYDLF GAQGQYSNTL DATA SEQUENCE LRIYRDNKTI NSENMHIDIY LYTS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.487 176.600 -0.188 0.000 0.988 10 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 10 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 11 D N 2.031 122.354 120.400 -0.128 0.000 2.370 11 D HA 0.043 4.683 4.640 -0.000 0.000 0.256 11 D C 0.170 176.418 176.300 -0.088 0.000 1.197 11 D CA 0.544 54.487 54.000 -0.095 0.000 0.922 11 D CB -0.401 40.360 40.800 -0.065 0.000 0.911 11 D HN 0.194 nan 8.370 nan 0.000 0.517 12 L N 0.874 122.021 121.223 -0.128 0.000 2.485 12 L HA 0.049 4.389 4.340 -0.000 0.000 0.275 12 L C 1.291 178.139 176.870 -0.037 0.000 1.207 12 L CA 0.169 54.963 54.840 -0.077 0.000 0.855 12 L CB 0.406 42.382 42.059 -0.138 0.000 1.114 12 L HN -0.225 nan 8.230 nan 0.000 0.485 13 R N 2.019 122.539 120.500 0.033 0.000 2.615 13 R HA 0.282 4.622 4.340 -0.000 0.000 0.270 13 R C -0.430 175.893 176.300 0.038 0.000 1.081 13 R CA -0.576 55.547 56.100 0.038 0.000 1.154 13 R CB 0.651 30.992 30.300 0.069 0.000 1.063 13 R HN 0.476 nan 8.270 nan 0.000 0.519 14 K N 1.483 121.870 120.400 -0.021 0.000 2.118 14 K HA 0.074 4.394 4.320 -0.000 0.000 0.267 14 K C 0.777 177.288 176.600 -0.148 0.000 0.991 14 K CA -0.510 55.714 56.287 -0.104 0.000 0.916 14 K CB 1.348 33.793 32.500 -0.093 0.000 1.041 14 K HN 0.416 nan 8.250 nan 0.000 0.455 15 K N 1.471 121.639 120.400 -0.386 0.000 2.211 15 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 15 K C 1.483 177.997 176.600 -0.144 0.000 1.050 15 K CA 1.860 57.907 56.287 -0.400 0.000 0.945 15 K CB 0.061 32.148 32.500 -0.687 0.000 0.732 15 K HN 0.665 nan 8.250 nan 0.000 0.451 16 S N 0.321 115.943 115.700 -0.130 0.000 2.453 16 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 16 S C 0.999 175.572 174.600 -0.046 0.000 1.005 16 S CA 0.674 58.830 58.200 -0.072 0.000 0.949 16 S CB -0.080 63.078 63.200 -0.070 0.000 0.774 16 S HN 0.389 nan 8.310 nan 0.000 0.510 17 E N 0.941 121.115 120.200 -0.042 0.000 2.403 17 E HA 0.303 4.653 4.350 -0.000 0.000 0.188 17 E C -0.318 176.276 176.600 -0.010 0.000 1.056 17 E CA -0.323 56.062 56.400 -0.025 0.000 0.892 17 E CB 0.002 29.689 29.700 -0.023 0.000 1.049 17 E HN 0.513 nan 8.360 nan 0.000 0.465 18 L N 2.143 123.365 121.223 -0.002 0.000 2.456 18 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 18 L C 0.770 177.628 176.870 -0.019 0.000 1.189 18 L CA 0.044 54.890 54.840 0.010 0.000 0.846 18 L CB 0.587 42.668 42.059 0.037 0.000 1.111 18 L HN 0.111 nan 8.230 nan 0.000 0.475 19 Q N 3.707 123.485 119.800 -0.036 0.000 2.359 19 Q HA 0.166 4.506 4.340 -0.000 0.000 0.249 19 Q C 0.905 176.852 176.000 -0.087 0.000 1.181 19 Q CA 0.496 56.263 55.803 -0.061 0.000 0.897 19 Q CB 0.159 28.852 28.738 -0.074 0.000 1.424 19 Q HN 0.918 nan 8.270 nan 0.000 0.478 20 G N 2.888 111.648 108.800 -0.067 0.000 2.622 20 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.307 20 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.307 20 G C 0.717 175.576 174.900 -0.068 0.000 1.226 20 G CA 0.490 45.547 45.100 -0.072 0.000 0.997 20 G HN 0.711 nan 8.290 nan 0.000 0.551 21 T N -0.472 114.022 114.554 -0.101 0.000 3.317 21 T HA 0.544 4.894 4.350 -0.000 0.000 0.250 21 T C 2.174 176.818 174.700 -0.093 0.000 1.106 21 T CA 1.280 63.343 62.100 -0.061 0.000 0.986 21 T CB 0.046 68.904 68.868 -0.017 0.000 1.010 21 T HN 1.765 nan 8.240 nan 0.000 0.560 22 A N 2.073 124.816 122.820 -0.128 0.000 1.884 22 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 22 A C 2.170 179.711 177.584 -0.072 0.000 1.197 22 A CA 1.733 53.694 52.037 -0.127 0.000 0.637 22 A CB -1.059 17.881 19.000 -0.100 0.000 0.827 22 A HN 0.514 nan 8.150 nan 0.000 0.450 23 L N 0.084 121.301 121.223 -0.010 0.000 2.010 23 L HA -0.188 4.152 4.340 -0.000 0.000 0.219 23 L C 2.446 179.351 176.870 0.059 0.000 1.077 23 L CA 2.723 57.592 54.840 0.047 0.000 0.773 23 L CB -1.263 40.870 42.059 0.125 0.000 0.892 23 L HN 0.351 nan 8.230 nan 0.000 0.436 24 G N -1.356 107.495 108.800 0.085 0.000 2.443 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 24 G C 1.477 176.440 174.900 0.105 0.000 1.131 24 G CA 0.692 45.867 45.100 0.124 0.000 0.775 24 G HN 0.524 nan 8.290 nan 0.000 0.547 25 N N 0.081 118.813 118.700 0.053 0.000 2.270 25 N HA 0.040 4.780 4.740 -0.000 0.000 0.181 25 N C 2.219 177.718 175.510 -0.020 0.000 1.016 25 N CA 0.416 53.495 53.050 0.049 0.000 0.870 25 N CB 0.006 38.527 38.487 0.058 0.000 0.979 25 N HN 0.277 nan 8.380 nan 0.000 0.431 26 L N 1.443 122.600 121.223 -0.110 0.000 2.005 26 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 26 L C 2.604 179.452 176.870 -0.037 0.000 1.072 26 L CA 1.193 55.871 54.840 -0.270 0.000 0.744 26 L CB -0.369 41.213 42.059 -0.795 0.000 0.895 26 L HN 0.106 nan 8.230 nan 0.000 0.433 27 K N -0.083 120.384 120.400 0.112 0.000 2.044 27 K HA -0.315 4.005 4.320 -0.000 0.000 0.210 27 K C 2.192 178.971 176.600 0.298 0.000 1.049 27 K CA 1.987 58.475 56.287 0.335 0.000 0.927 27 K CB -0.057 32.636 32.500 0.322 0.000 0.713 27 K HN 0.089 nan 8.250 nan 0.000 0.443 28 Q N 1.028 120.985 119.800 0.261 0.000 2.030 28 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 28 Q C 1.891 177.981 176.000 0.150 0.000 0.986 28 Q CA 2.112 58.095 55.803 0.300 0.000 0.843 28 Q CB -0.219 28.637 28.738 0.198 0.000 0.904 28 Q HN 0.472 nan 8.270 nan 0.000 0.420 29 I N -0.606 119.962 120.570 -0.004 0.000 2.099 29 I HA -0.302 3.868 4.170 -0.000 0.000 0.239 29 I C 1.655 177.654 176.117 -0.197 0.000 1.066 29 I CA 1.475 62.656 61.300 -0.198 0.000 1.324 29 I CB -0.395 37.321 38.000 -0.475 0.000 1.037 29 I HN 0.259 nan 8.210 nan 0.000 0.401 30 Y N -1.645 118.765 120.300 0.183 0.000 2.561 30 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 30 Y C 1.822 177.869 175.900 0.245 0.000 1.141 30 Y CA 0.801 59.042 58.100 0.236 0.000 1.303 30 Y CB -0.242 38.419 38.460 0.335 0.000 1.015 30 Y HN 0.245 nan 8.280 nan 0.000 0.547 31 Y N -3.378 116.976 120.300 0.091 0.000 2.476 31 Y HA 0.119 4.669 4.550 -0.000 0.000 0.274 31 Y C 0.806 176.564 175.900 -0.236 0.000 1.120 31 Y CA -0.253 57.782 58.100 -0.109 0.000 1.214 31 Y CB -0.033 38.270 38.460 -0.262 0.000 1.285 31 Y HN -0.044 nan 8.280 nan 0.000 0.520 32 Y N -0.475 119.833 120.300 0.013 0.000 2.594 32 Y HA 0.262 4.812 4.550 0.000 0.000 0.283 32 Y C 0.863 176.718 175.900 -0.075 0.000 1.140 32 Y CA -0.131 57.912 58.100 -0.096 0.000 1.261 32 Y CB -0.618 37.822 38.460 -0.034 0.000 1.358 32 Y HN -0.211 nan 8.280 nan 0.000 0.513 33 N N 2.220 120.982 118.700 0.104 0.000 2.395 33 N HA -0.053 4.687 4.740 -0.000 0.000 0.246 33 N C -0.106 175.364 175.510 -0.066 0.000 1.246 33 N CA 0.375 53.417 53.050 -0.013 0.000 0.879 33 N CB 0.371 38.808 38.487 -0.084 0.000 1.098 33 N HN 0.348 nan 8.380 nan 0.000 0.444 34 E N 0.828 120.974 120.200 -0.090 0.000 2.349 34 E HA 0.171 4.521 4.350 -0.000 0.000 0.262 34 E C -0.172 176.315 176.600 -0.188 0.000 1.088 34 E CA -0.388 55.985 56.400 -0.045 0.000 0.899 34 E CB 0.958 30.715 29.700 0.096 0.000 1.044 34 E HN 0.434 nan 8.360 nan 0.000 0.420 35 K N -0.195 120.190 120.400 -0.026 0.000 2.295 35 K HA 0.724 5.044 4.320 -0.000 0.000 0.239 35 K C -1.082 175.699 176.600 0.303 0.000 0.991 35 K CA -1.075 55.206 56.287 -0.010 0.000 0.845 35 K CB 1.525 33.960 32.500 -0.108 0.000 1.197 35 K HN 0.338 nan 8.250 nan 0.000 0.441 36 A N 1.595 124.631 122.820 0.361 0.000 2.274 36 A HA 0.517 4.837 4.320 -0.000 0.000 0.309 36 A C -0.828 176.781 177.584 0.041 0.000 1.226 36 A CA -0.366 51.923 52.037 0.421 0.000 0.853 36 A CB 0.201 19.452 19.000 0.419 0.000 1.146 36 A HN 0.718 nan 8.150 nan 0.000 0.518 37 K N 0.974 121.365 120.400 -0.015 0.000 2.606 37 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 37 K C -1.162 175.393 176.600 -0.076 0.000 1.001 37 K CA 0.195 56.382 56.287 -0.167 0.000 0.881 37 K CB 1.234 33.444 32.500 -0.483 0.000 1.288 37 K HN 0.805 nan 8.250 nan 0.000 0.452 38 T N 2.200 116.741 114.554 -0.021 0.000 2.886 38 T HA 0.490 4.840 4.350 -0.000 0.000 0.330 38 T C -1.708 173.001 174.700 0.015 0.000 1.488 38 T CA -0.666 61.401 62.100 -0.055 0.000 1.054 38 T CB 1.026 69.781 68.868 -0.188 0.000 1.348 38 T HN 0.559 nan 8.240 nan 0.000 0.489 39 E N 2.418 122.633 120.200 0.024 0.000 2.249 39 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 39 E C 0.567 177.171 176.600 0.006 0.000 0.950 39 E CA -0.860 55.596 56.400 0.093 0.000 0.827 39 E CB 1.249 31.048 29.700 0.166 0.000 1.220 39 E HN 0.816 nan 8.360 nan 0.000 0.411 40 N N 0.118 118.787 118.700 -0.053 0.000 2.886 40 N HA -0.239 4.501 4.740 -0.000 0.000 0.223 40 N C -0.777 174.644 175.510 -0.149 0.000 0.828 40 N CA 1.963 54.783 53.050 -0.383 0.000 1.180 40 N CB -0.955 37.242 38.487 -0.483 0.000 0.972 40 N HN 0.504 nan 8.380 nan 0.000 0.616 41 K N 1.692 122.069 120.400 -0.039 0.000 2.569 41 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 41 K C 0.498 177.166 176.600 0.114 0.000 0.984 41 K CA 1.104 57.416 56.287 0.042 0.000 1.064 41 K CB 0.131 32.686 32.500 0.092 0.000 0.866 41 K HN 0.452 nan 8.250 nan 0.000 0.492 42 E N 0.982 121.240 120.200 0.096 0.000 2.244 42 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 42 E C -1.056 175.570 176.600 0.043 0.000 0.914 42 E CA -0.940 55.508 56.400 0.080 0.000 0.794 42 E CB 2.171 31.858 29.700 -0.022 0.000 1.210 42 E HN 0.366 nan 8.360 nan 0.000 0.414 43 S N 0.239 115.916 115.700 -0.038 0.000 2.614 43 S HA 0.207 4.677 4.470 -0.000 0.000 0.280 43 S C -1.233 173.296 174.600 -0.118 0.000 1.111 43 S CA -0.454 57.635 58.200 -0.185 0.000 0.847 43 S CB 0.614 63.545 63.200 -0.449 0.000 1.079 43 S HN 0.840 nan 8.310 nan 0.000 0.452 44 H N 0.772 119.776 119.070 -0.111 0.000 3.109 44 H HA 0.346 4.902 4.556 0.000 0.000 0.248 44 H C -0.580 174.715 175.328 -0.055 0.000 1.177 44 H CA -0.593 55.423 56.048 -0.053 0.000 0.977 44 H CB 0.067 29.826 29.762 -0.005 0.000 2.165 44 H HN 0.443 nan 8.280 nan 0.000 0.693 45 D N 2.573 123.015 120.400 0.071 0.000 2.441 45 D HA 0.002 4.642 4.640 -0.000 0.000 0.243 45 D C 0.461 176.767 176.300 0.010 0.000 1.257 45 D CA 0.382 54.386 54.000 0.006 0.000 1.027 45 D CB 0.856 41.628 40.800 -0.047 0.000 1.084 45 D HN 0.637 nan 8.370 nan 0.000 0.514 46 Q N 1.995 121.830 119.800 0.059 0.000 1.865 46 Q HA 0.107 4.447 4.340 -0.000 0.000 0.268 46 Q C 0.763 176.874 176.000 0.186 0.000 0.961 46 Q CA -0.239 55.624 55.803 0.100 0.000 0.870 46 Q CB 0.267 29.059 28.738 0.090 0.000 0.929 46 Q HN 0.488 nan 8.270 nan 0.000 0.450 47 F N -1.293 118.641 119.950 -0.025 0.000 2.522 47 F HA -0.271 4.256 4.527 -0.000 0.000 0.726 47 F C -0.935 174.848 175.800 -0.028 0.000 0.486 47 F CA 0.992 58.974 58.000 -0.030 0.000 0.817 47 F CB -1.049 37.932 39.000 -0.031 0.000 1.661 47 F HN 0.070 nan 8.300 nan 0.000 0.273 48 L N 2.676 123.846 121.223 -0.088 0.000 2.334 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 48 L C 1.526 178.311 176.870 -0.142 0.000 1.075 48 L CA -0.275 54.445 54.840 -0.200 0.000 0.804 48 L CB 0.741 42.745 42.059 -0.092 0.000 1.174 48 L HN 0.302 nan 8.230 nan 0.000 0.438 49 Q N 1.965 121.620 119.800 -0.241 0.000 2.466 49 Q HA -0.301 4.039 4.340 -0.000 0.000 0.255 49 Q C 0.274 176.159 176.000 -0.192 0.000 1.063 49 Q CA 2.622 58.221 55.803 -0.339 0.000 0.982 49 Q CB -0.858 27.446 28.738 -0.722 0.000 0.951 49 Q HN 0.932 nan 8.270 nan 0.000 0.556 50 H N -1.461 117.669 119.070 0.100 0.000 2.380 50 H HA 0.635 5.191 4.556 -0.000 0.000 0.231 50 H C -0.769 174.701 175.328 0.236 0.000 1.415 50 H CA -0.120 56.045 56.048 0.194 0.000 1.433 50 H CB 0.049 29.939 29.762 0.213 0.000 1.544 50 H HN 0.280 nan 8.280 nan 0.000 0.503 51 T N -0.183 114.576 114.554 0.341 0.000 2.889 51 T HA 0.699 5.049 4.350 -0.000 0.000 0.315 51 T C -0.766 174.052 174.700 0.197 0.000 1.291 51 T CA -0.857 61.375 62.100 0.220 0.000 1.028 51 T CB 1.579 70.522 68.868 0.126 0.000 1.235 51 T HN 0.333 nan 8.240 nan 0.000 0.491 52 I N 1.687 122.341 120.570 0.140 0.000 2.545 52 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 52 I C -1.300 174.743 176.117 -0.124 0.000 1.040 52 I CA -1.262 60.047 61.300 0.016 0.000 1.068 52 I CB 2.206 40.245 38.000 0.065 0.000 1.251 52 I HN 0.542 nan 8.210 nan 0.000 0.424 53 L N 6.151 127.228 121.223 -0.242 0.000 2.287 53 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 53 L C -1.389 175.268 176.870 -0.356 0.000 1.022 53 L CA 0.122 54.854 54.840 -0.180 0.000 0.814 53 L CB 0.705 42.716 42.059 -0.080 0.000 1.217 53 L HN 0.281 nan 8.230 nan 0.000 0.420 54 F N 4.756 124.660 119.950 -0.078 0.000 2.303 54 F HA 0.410 4.937 4.527 -0.000 0.000 0.368 54 F C 0.531 176.319 175.800 -0.021 0.000 1.105 54 F CA -0.661 57.307 58.000 -0.053 0.000 1.153 54 F CB 0.490 39.416 39.000 -0.124 0.000 1.362 54 F HN 0.307 nan 8.300 nan 0.000 0.511 55 K N 1.463 121.914 120.400 0.084 0.000 2.368 55 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 55 K C 1.152 177.810 176.600 0.098 0.000 1.035 55 K CA 0.565 56.892 56.287 0.068 0.000 0.973 55 K CB 0.661 33.173 32.500 0.019 0.000 0.957 55 K HN 0.891 nan 8.250 nan 0.000 0.474 56 G N 3.044 111.901 108.800 0.096 0.000 2.189 56 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 56 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 56 G C 0.669 175.620 174.900 0.085 0.000 0.975 56 G CA 0.473 45.623 45.100 0.083 0.000 0.644 56 G HN 0.730 nan 8.290 nan 0.000 0.537 57 F N 0.855 120.745 119.950 -0.099 0.000 2.050 57 F HA -0.077 4.450 4.527 -0.000 0.000 0.294 57 F C 1.429 177.021 175.800 -0.348 0.000 1.113 57 F CA 2.068 59.889 58.000 -0.297 0.000 1.225 57 F CB -0.368 38.298 39.000 -0.557 0.000 0.953 57 F HN 0.123 nan 8.300 nan 0.000 0.501 58 F N 1.583 121.595 119.950 0.105 0.000 2.541 58 F HA 0.227 4.754 4.527 0.000 0.000 0.347 58 F C 0.247 176.028 175.800 -0.032 0.000 1.242 58 F CA 0.018 58.006 58.000 -0.020 0.000 1.123 58 F CB -0.372 38.686 39.000 0.097 0.000 1.354 58 F HN -0.290 nan 8.300 nan 0.000 0.621 59 T N 2.246 116.815 114.554 0.025 0.000 2.842 59 T HA 0.649 4.998 4.350 -0.000 0.000 0.308 59 T C 0.101 174.811 174.700 0.018 0.000 1.041 59 T CA 0.253 62.364 62.100 0.019 0.000 0.964 59 T CB 0.754 69.604 68.868 -0.030 0.000 0.972 59 T HN 0.797 nan 8.240 nan 0.000 0.460 60 D N 0.095 120.525 120.400 0.049 0.000 5.063 60 D HA 0.318 4.958 4.640 -0.000 0.000 0.376 60 D C 0.163 176.499 176.300 0.060 0.000 1.794 60 D CA -0.224 53.801 54.000 0.043 0.000 1.035 60 D CB -0.660 40.165 40.800 0.040 0.000 1.475 60 D HN 0.729 nan 8.370 nan 0.000 0.651 61 H N -0.133 118.975 119.070 0.064 0.000 2.983 61 H HA 0.654 5.210 4.556 -0.000 0.000 0.222 61 H C 0.730 176.116 175.328 0.098 0.000 1.828 61 H CA 0.936 57.025 56.048 0.068 0.000 1.309 61 H CB -0.935 28.859 29.762 0.054 0.000 1.644 61 H HN 1.072 nan 8.280 nan 0.000 0.561 62 S N -0.419 115.350 115.700 0.115 0.000 2.549 62 S HA 0.322 4.792 4.470 -0.000 0.000 0.297 62 S C 0.866 175.562 174.600 0.160 0.000 1.115 62 S CA -0.710 57.580 58.200 0.150 0.000 1.059 62 S CB 1.703 65.026 63.200 0.204 0.000 1.046 62 S HN 0.800 nan 8.310 nan 0.000 0.506 63 W N 2.250 123.498 121.300 -0.087 0.000 2.601 63 W HA 0.181 4.841 4.660 -0.000 0.000 0.292 63 W C -0.749 175.643 176.519 -0.211 0.000 1.153 63 W CA -0.041 57.187 57.345 -0.195 0.000 1.448 63 W CB -0.250 29.011 29.460 -0.332 0.000 1.113 63 W HN 0.684 nan 8.180 nan 0.000 0.548 64 Y N 2.319 122.606 120.300 -0.022 0.000 2.357 64 Y HA -0.008 4.542 4.550 0.000 0.000 0.340 64 Y C 1.138 177.064 175.900 0.043 0.000 1.260 64 Y CA 1.275 59.286 58.100 -0.148 0.000 1.425 64 Y CB 0.386 38.594 38.460 -0.419 0.000 1.326 64 Y HN 0.041 nan 8.280 nan 0.000 0.580 65 N N -0.535 118.346 118.700 0.301 0.000 2.129 65 N HA 0.143 4.883 4.740 -0.000 0.000 0.222 65 N C -1.396 174.295 175.510 0.301 0.000 1.303 65 N CA -0.115 53.095 53.050 0.267 0.000 0.897 65 N CB 0.890 39.426 38.487 0.083 0.000 1.093 65 N HN 0.558 nan 8.380 nan 0.000 0.501 66 D N 0.136 120.742 120.400 0.343 0.000 2.645 66 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 66 D C -1.799 174.576 176.300 0.125 0.000 1.148 66 D CA -0.523 53.591 54.000 0.190 0.000 0.860 66 D CB 2.565 43.421 40.800 0.094 0.000 1.548 66 D HN -0.165 nan 8.370 nan 0.000 0.460 67 L N 2.046 123.210 121.223 -0.098 0.000 2.343 67 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 67 L C -1.879 174.895 176.870 -0.159 0.000 0.996 67 L CA -0.803 53.834 54.840 -0.338 0.000 0.831 67 L CB 1.438 42.791 42.059 -1.178 0.000 1.232 67 L HN 0.356 nan 8.230 nan 0.000 0.413 68 L N 6.759 127.881 121.223 -0.168 0.000 2.264 68 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 68 L C -0.930 175.829 176.870 -0.185 0.000 1.039 68 L CA -0.153 54.615 54.840 -0.119 0.000 0.829 68 L CB 1.273 43.259 42.059 -0.123 0.000 1.211 68 L HN 0.385 nan 8.230 nan 0.000 0.427 69 V N 4.940 124.785 119.914 -0.115 0.000 2.432 69 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 69 V C -0.066 175.771 176.094 -0.428 0.000 1.043 69 V CA -0.552 61.582 62.300 -0.278 0.000 0.925 69 V CB 1.269 32.989 31.823 -0.171 0.000 0.985 69 V HN 0.725 nan 8.190 nan 0.000 0.466 70 D N 3.709 123.814 120.400 -0.491 0.000 2.375 70 D HA 0.502 5.142 4.640 -0.000 0.000 0.247 70 D C -1.186 174.863 176.300 -0.419 0.000 1.061 70 D CA -0.228 53.580 54.000 -0.319 0.000 0.834 70 D CB 1.833 42.616 40.800 -0.028 0.000 1.247 70 D HN 0.227 nan 8.370 nan 0.000 0.489 71 F N 0.672 120.693 119.950 0.119 0.000 2.671 71 F HA 0.242 4.769 4.527 0.000 0.000 0.373 71 F C 1.354 177.061 175.800 -0.154 0.000 1.122 71 F CA -0.744 57.298 58.000 0.070 0.000 1.082 71 F CB 0.730 39.806 39.000 0.126 0.000 1.399 71 F HN 0.236 nan 8.300 nan 0.000 0.509 72 D N -1.624 118.815 120.400 0.066 0.000 2.398 72 D HA 0.161 4.801 4.640 -0.000 0.000 0.210 72 D C -0.049 176.176 176.300 -0.125 0.000 1.094 72 D CA 0.106 53.998 54.000 -0.180 0.000 0.839 72 D CB 0.079 40.843 40.800 -0.060 0.000 0.963 72 D HN 0.348 nan 8.370 nan 0.000 0.506 73 S N -1.004 114.727 115.700 0.051 0.000 2.588 73 S HA 0.505 4.975 4.470 -0.000 0.000 0.275 73 S C 0.127 174.884 174.600 0.263 0.000 1.130 73 S CA -0.843 57.461 58.200 0.174 0.000 0.855 73 S CB 2.145 65.406 63.200 0.101 0.000 1.116 73 S HN -0.181 nan 8.310 nan 0.000 0.472 74 K N 1.099 121.643 120.400 0.240 0.000 2.366 74 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 74 K C 1.010 177.662 176.600 0.087 0.000 1.044 74 K CA 0.955 57.348 56.287 0.177 0.000 0.973 74 K CB -0.139 32.419 32.500 0.096 0.000 0.767 74 K HN 0.550 nan 8.250 nan 0.000 0.475 75 D N 0.963 121.394 120.400 0.052 0.000 2.091 75 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 75 D C 1.888 178.139 176.300 -0.082 0.000 0.980 75 D CA 1.140 55.131 54.000 -0.014 0.000 0.831 75 D CB -0.077 40.714 40.800 -0.015 0.000 0.987 75 D HN 0.133 nan 8.370 nan 0.000 0.460 76 I N 1.407 121.925 120.570 -0.087 0.000 2.236 76 I HA -0.264 3.906 4.170 -0.000 0.000 0.249 76 I C 2.533 178.444 176.117 -0.344 0.000 1.102 76 I CA 0.800 61.962 61.300 -0.231 0.000 1.365 76 I CB -0.467 37.414 38.000 -0.197 0.000 1.051 76 I HN -0.113 nan 8.210 nan 0.000 0.420 77 V N 0.301 120.132 119.914 -0.139 0.000 2.407 77 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 77 V C 1.921 178.005 176.094 -0.017 0.000 1.055 77 V CA 1.862 64.171 62.300 0.016 0.000 1.049 77 V CB -0.698 31.256 31.823 0.219 0.000 0.662 77 V HN 0.424 nan 8.190 nan 0.000 0.455 78 D N 0.565 120.927 120.400 -0.063 0.000 2.371 78 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 78 D C 2.040 178.254 176.300 -0.144 0.000 0.986 78 D CA 0.939 54.900 54.000 -0.065 0.000 0.899 78 D CB 0.042 40.816 40.800 -0.044 0.000 0.902 78 D HN 0.666 nan 8.370 nan 0.000 0.530 79 K N -0.794 119.406 120.400 -0.334 0.000 2.367 79 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 79 K C 0.681 176.972 176.600 -0.514 0.000 1.027 79 K CA 0.280 56.291 56.287 -0.460 0.000 1.075 79 K CB 0.174 32.306 32.500 -0.613 0.000 0.845 79 K HN 0.028 nan 8.250 nan 0.000 0.529 80 Y N 1.589 121.877 120.300 -0.020 0.000 2.481 80 Y HA 0.277 4.827 4.550 -0.000 0.000 0.247 80 Y C 0.068 176.011 175.900 0.072 0.000 1.151 80 Y CA -1.039 57.082 58.100 0.035 0.000 1.238 80 Y CB 0.459 38.945 38.460 0.043 0.000 1.179 80 Y HN -0.082 nan 8.280 nan 0.000 0.524 81 K N 1.137 121.617 120.400 0.133 0.000 2.361 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.283 81 K C 1.244 177.935 176.600 0.152 0.000 1.078 81 K CA 1.145 57.524 56.287 0.155 0.000 1.041 81 K CB -0.387 32.176 32.500 0.106 0.000 0.932 81 K HN 0.537 nan 8.250 nan 0.000 0.462 82 G N 3.398 112.269 108.800 0.119 0.000 2.267 82 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 82 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 82 G C -0.264 174.620 174.900 -0.028 0.000 0.998 82 G CA 0.540 45.600 45.100 -0.065 0.000 0.620 82 G HN 0.568 nan 8.290 nan 0.000 0.529 83 K N 1.031 121.468 120.400 0.062 0.000 2.237 83 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 83 K C 0.510 177.174 176.600 0.106 0.000 1.015 83 K CA -0.231 56.106 56.287 0.083 0.000 0.949 83 K CB 0.719 33.288 32.500 0.115 0.000 0.976 83 K HN 0.214 nan 8.250 nan 0.000 0.472 84 K N 1.879 122.330 120.400 0.086 0.000 2.378 84 K HA 0.114 4.434 4.320 -0.000 0.000 0.288 84 K C -0.136 176.558 176.600 0.156 0.000 1.057 84 K CA -0.378 55.953 56.287 0.074 0.000 0.971 84 K CB 0.273 32.767 32.500 -0.011 0.000 0.975 84 K HN 0.441 nan 8.250 nan 0.000 0.475 85 V N -0.734 119.280 119.914 0.166 0.000 3.177 85 V HA 0.525 4.645 4.120 -0.000 0.000 0.319 85 V C -0.444 175.734 176.094 0.140 0.000 1.125 85 V CA -0.980 61.428 62.300 0.180 0.000 1.029 85 V CB 2.046 33.971 31.823 0.170 0.000 1.119 85 V HN 0.523 nan 8.190 nan 0.000 0.452 86 D N 0.794 121.264 120.400 0.116 0.000 2.433 86 D HA 0.759 5.399 4.640 -0.000 0.000 0.236 86 D C -1.190 175.124 176.300 0.023 0.000 1.026 86 D CA -0.094 53.968 54.000 0.103 0.000 0.884 86 D CB 2.427 43.308 40.800 0.135 0.000 1.384 86 D HN 0.426 nan 8.370 nan 0.000 0.477 87 L N 1.254 122.489 121.223 0.020 0.000 2.388 87 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 87 L C -1.258 175.673 176.870 0.102 0.000 0.998 87 L CA -0.787 54.044 54.840 -0.015 0.000 0.817 87 L CB 1.755 43.721 42.059 -0.155 0.000 1.338 87 L HN 0.307 nan 8.230 nan 0.000 0.414 88 Y N 1.169 121.456 120.300 -0.022 0.000 2.287 88 Y HA 0.691 5.241 4.550 0.000 0.000 0.321 88 Y C -0.159 175.733 175.900 -0.013 0.000 1.173 88 Y CA -0.369 57.735 58.100 0.007 0.000 1.124 88 Y CB 1.904 40.365 38.460 0.003 0.000 1.201 88 Y HN 0.709 nan 8.280 nan 0.000 0.421 89 G N 2.040 110.877 108.800 0.061 0.000 2.316 89 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 89 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 89 G C -1.929 173.002 174.900 0.051 0.000 1.399 89 G CA -0.310 44.840 45.100 0.083 0.000 0.833 89 G HN 0.900 nan 8.290 nan 0.000 0.565 90 A N -0.398 122.459 122.820 0.061 0.000 2.331 90 A HA 0.819 5.139 4.320 -0.000 0.000 0.283 90 A C -0.245 177.389 177.584 0.084 0.000 1.142 90 A CA -0.313 51.718 52.037 -0.010 0.000 0.812 90 A CB 0.168 19.164 19.000 -0.008 0.000 1.074 90 A HN 1.812 nan 8.150 nan 0.000 0.497 91 Y N 0.036 120.385 120.300 0.083 0.000 2.654 91 Y HA 0.819 5.369 4.550 -0.000 0.000 0.327 91 Y C -0.459 175.509 175.900 0.113 0.000 1.122 91 Y CA -1.687 56.443 58.100 0.049 0.000 1.227 91 Y CB 0.677 39.146 38.460 0.015 0.000 1.370 91 Y HN 0.850 nan 8.280 nan 0.000 0.528 92 Y N -2.342 118.063 120.300 0.175 0.000 2.655 92 Y HA 0.794 5.344 4.550 -0.000 0.000 0.336 92 Y C 0.002 175.906 175.900 0.007 0.000 1.154 92 Y CA -1.034 57.115 58.100 0.083 0.000 1.055 92 Y CB 1.597 40.096 38.460 0.066 0.000 1.295 92 Y HN 0.825 nan 8.280 nan 0.000 0.465 93 G N -0.443 108.489 108.800 0.220 0.000 2.659 93 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.197 93 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.197 93 G C -0.844 174.260 174.900 0.339 0.000 1.099 93 G CA -0.114 45.104 45.100 0.197 0.000 0.759 93 G HN 0.631 nan 8.290 nan 0.000 0.715 94 Y N 2.847 123.335 120.300 0.312 0.000 2.754 94 Y HA 0.236 4.786 4.550 -0.000 0.000 0.349 94 Y C 0.955 177.035 175.900 0.301 0.000 1.179 94 Y CA 0.328 58.562 58.100 0.222 0.000 1.538 94 Y CB -0.396 38.114 38.460 0.083 0.000 1.200 94 Y HN 0.443 nan 8.280 nan 0.000 0.522 95 Q N 2.521 122.194 119.800 -0.211 0.000 2.504 95 Q HA -0.283 4.057 4.340 -0.000 0.000 0.274 95 Q C -0.111 175.930 176.000 0.068 0.000 1.103 95 Q CA 0.745 56.430 55.803 -0.196 0.000 0.962 95 Q CB -1.934 26.548 28.738 -0.428 0.000 1.322 95 Q HN 0.750 nan 8.270 nan 0.000 0.500 96 c N 1.139 119.755 118.600 0.026 0.000 2.573 96 c HA 0.539 5.109 4.570 -0.000 0.000 0.369 96 c C 1.545 175.604 174.090 -0.053 0.000 1.205 96 c CA 0.252 56.494 56.329 -0.145 0.000 1.535 96 c CB -1.331 41.020 42.510 -0.266 0.000 2.159 96 c HN 0.515 nan 8.230 nan 0.000 0.558 103 K N -0.456 119.878 120.400 -0.110 0.000 2.864 103 K HA 0.129 4.449 4.320 -0.000 0.000 0.192 103 K C 0.052 176.829 176.600 0.295 0.000 1.576 103 K CA 0.432 56.611 56.287 -0.180 0.000 1.283 103 K CB 0.184 32.535 32.500 -0.249 0.000 1.778 103 K HN 0.543 nan 8.250 nan 0.000 0.611 104 T N 1.357 116.058 114.554 0.245 0.000 2.771 104 T HA 0.673 5.023 4.350 -0.000 0.000 0.291 104 T C -0.571 174.174 174.700 0.074 0.000 0.954 104 T CA -0.343 61.855 62.100 0.163 0.000 1.045 104 T CB 0.782 69.680 68.868 0.050 0.000 0.917 104 T HN 0.220 nan 8.240 nan 0.000 0.484 105 A N 3.637 126.381 122.820 -0.126 0.000 2.299 105 A HA 0.765 5.085 4.320 -0.000 0.000 0.332 105 A C 0.089 177.443 177.584 -0.384 0.000 1.131 105 A CA -0.714 51.046 52.037 -0.462 0.000 0.844 105 A CB 0.731 19.259 19.000 -0.787 0.000 1.251 105 A HN 0.992 nan 8.150 nan 0.000 0.486 106 c N -0.344 117.894 118.600 -0.603 0.000 2.803 106 c HA 0.956 5.526 4.570 -0.000 0.000 0.389 106 c C -0.174 173.684 174.090 -0.388 0.000 1.433 106 c CA -0.361 55.586 56.329 -0.637 0.000 1.714 106 c CB 1.336 43.171 42.510 -1.124 0.000 2.106 106 c HN 1.013 nan 8.230 nan 0.000 0.480 107 M N 0.593 119.979 119.600 -0.357 0.000 2.439 107 M HA 0.315 4.795 4.480 -0.000 0.000 0.281 107 M C -2.387 173.747 176.300 -0.277 0.000 1.011 107 M CA -0.248 54.949 55.300 -0.171 0.000 0.869 107 M CB 0.699 33.233 32.600 -0.109 0.000 1.922 107 M HN 0.759 nan 8.290 nan 0.000 0.530 108 Y N 3.725 124.085 120.300 0.100 0.000 2.327 108 Y HA 0.630 5.180 4.550 -0.000 0.000 0.336 108 Y C 1.220 177.139 175.900 0.032 0.000 1.035 108 Y CA 1.431 59.555 58.100 0.040 0.000 1.165 108 Y CB 1.148 39.679 38.460 0.118 0.000 1.181 108 Y HN 1.016 nan 8.280 nan 0.000 0.494 109 G N 2.426 111.248 108.800 0.036 0.000 2.622 109 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.307 109 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.307 109 G C 0.996 175.961 174.900 0.108 0.000 1.226 109 G CA 0.381 45.582 45.100 0.169 0.000 0.997 109 G HN 1.869 nan 8.290 nan 0.000 0.551 110 G N -2.447 106.424 108.800 0.117 0.000 2.305 110 G HA2 0.149 4.109 3.960 -0.000 0.000 0.287 110 G HA3 0.149 4.109 3.960 -0.000 0.000 0.287 110 G C 0.114 175.021 174.900 0.012 0.000 1.036 110 G CA 1.068 46.196 45.100 0.047 0.000 0.887 110 G HN 1.878 nan 8.290 nan 0.000 0.505 111 V N 0.528 120.439 119.914 -0.005 0.000 2.525 111 V HA 0.824 4.944 4.120 -0.000 0.000 0.299 111 V C 0.350 176.265 176.094 -0.297 0.000 1.034 111 V CA -0.016 62.191 62.300 -0.155 0.000 0.863 111 V CB 1.993 33.712 31.823 -0.174 0.000 0.999 111 V HN 0.922 nan 8.190 nan 0.000 0.423 112 T N 2.520 116.989 114.554 -0.142 0.000 2.916 112 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 112 T C -0.530 174.210 174.700 0.067 0.000 1.055 112 T CA -0.771 61.315 62.100 -0.023 0.000 1.009 112 T CB 1.529 70.415 68.868 0.030 0.000 1.118 112 T HN 0.326 nan 8.240 nan 0.000 0.497 113 L N 2.371 123.708 121.223 0.190 0.000 2.416 113 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 113 L C 1.822 178.784 176.870 0.153 0.000 1.161 113 L CA -0.471 54.496 54.840 0.213 0.000 0.845 113 L CB 0.457 42.644 42.059 0.213 0.000 1.119 113 L HN 0.932 nan 8.230 nan 0.000 0.464 114 H N 1.286 120.405 119.070 0.083 0.000 2.307 114 H HA -0.039 4.517 4.556 0.000 0.000 0.303 114 H C 0.182 175.539 175.328 0.049 0.000 1.073 114 H CA 0.842 56.925 56.048 0.059 0.000 1.338 114 H CB 0.351 30.146 29.762 0.055 0.000 1.389 114 H HN 0.575 nan 8.280 nan 0.000 0.503 115 D N 1.705 122.195 120.400 0.151 0.000 2.493 115 D HA -0.070 4.570 4.640 -0.000 0.000 0.240 115 D C 0.055 176.349 176.300 -0.009 0.000 1.142 115 D CA 0.563 54.610 54.000 0.079 0.000 0.872 115 D CB 0.113 40.987 40.800 0.124 0.000 1.173 115 D HN 0.487 nan 8.370 nan 0.000 0.467 116 N N 2.010 120.687 118.700 -0.039 0.000 2.727 116 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 116 N C 0.186 175.669 175.510 -0.045 0.000 1.048 116 N CA 0.464 53.495 53.050 -0.032 0.000 0.714 116 N CB -1.058 37.428 38.487 -0.002 0.000 0.959 116 N HN 0.461 nan 8.380 nan 0.000 0.544 117 N N -0.160 118.483 118.700 -0.094 0.000 2.325 117 N HA 0.067 4.807 4.740 -0.000 0.000 0.220 117 N C 0.178 175.638 175.510 -0.084 0.000 1.176 117 N CA -0.074 52.931 53.050 -0.075 0.000 0.861 117 N CB 0.401 38.848 38.487 -0.066 0.000 1.230 117 N HN 0.211 nan 8.380 nan 0.000 0.479 118 R N 1.532 121.954 120.500 -0.130 0.000 2.458 118 R HA 0.136 4.476 4.340 -0.000 0.000 0.303 118 R C -0.539 175.731 176.300 -0.049 0.000 1.013 118 R CA 0.193 56.237 56.100 -0.093 0.000 1.026 118 R CB -0.302 29.932 30.300 -0.110 0.000 0.948 118 R HN 0.164 nan 8.270 nan 0.000 0.417 119 L N 4.144 125.348 121.223 -0.032 0.000 2.360 119 L HA 0.091 4.431 4.340 -0.000 0.000 0.276 119 L C 1.734 178.596 176.870 -0.014 0.000 1.121 119 L CA 0.018 54.846 54.840 -0.020 0.000 0.845 119 L CB 1.350 43.400 42.059 -0.015 0.000 1.143 119 L HN 0.840 nan 8.230 nan 0.000 0.452 120 T N 1.850 116.398 114.554 -0.011 0.000 2.946 120 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 120 T C 0.542 175.240 174.700 -0.003 0.000 1.104 120 T CA 1.371 63.468 62.100 -0.006 0.000 1.114 120 T CB -0.046 68.820 68.868 -0.004 0.000 0.867 120 T HN 0.674 nan 8.240 nan 0.000 0.513 121 E N 0.426 120.623 120.200 -0.004 0.000 2.354 121 E HA 0.231 4.581 4.350 -0.000 0.000 0.283 121 E C -1.170 175.427 176.600 -0.004 0.000 0.938 121 E CA -0.820 55.578 56.400 -0.002 0.000 0.777 121 E CB 1.390 31.088 29.700 -0.003 0.000 1.222 121 E HN 0.609 nan 8.360 nan 0.000 0.423 122 E N 3.872 124.071 120.200 -0.002 0.000 2.392 122 E HA 0.099 4.449 4.350 -0.000 0.000 0.264 122 E C -0.458 176.138 176.600 -0.007 0.000 1.024 122 E CA -0.409 55.988 56.400 -0.004 0.000 0.903 122 E CB 0.961 30.661 29.700 0.000 0.000 0.963 122 E HN 0.080 nan 8.360 nan 0.000 0.432 123 K N 3.332 123.726 120.400 -0.010 0.000 2.264 123 K HA 0.110 4.430 4.320 -0.000 0.000 0.277 123 K C -0.815 175.777 176.600 -0.012 0.000 1.067 123 K CA -0.460 55.821 56.287 -0.010 0.000 0.900 123 K CB 0.774 33.269 32.500 -0.008 0.000 1.124 123 K HN 0.472 nan 8.250 nan 0.000 0.469 124 K N 3.272 123.664 120.400 -0.014 0.000 2.262 124 K HA 0.133 4.453 4.320 -0.000 0.000 0.288 124 K C -0.156 176.433 176.600 -0.019 0.000 1.090 124 K CA -0.384 55.892 56.287 -0.019 0.000 0.918 124 K CB 0.764 33.250 32.500 -0.024 0.000 1.139 124 K HN 0.235 nan 8.250 nan 0.000 0.462 125 V N 6.500 126.405 119.914 -0.015 0.000 2.450 125 V HA 0.033 4.153 4.120 -0.000 0.000 0.281 125 V C -1.552 174.532 176.094 -0.017 0.000 1.019 125 V CA -1.421 60.877 62.300 -0.002 0.000 1.062 125 V CB -0.291 31.538 31.823 0.011 0.000 0.979 125 V HN 0.665 nan 8.190 nan 0.000 0.477 126 P HA 0.299 nan 4.420 nan 0.000 0.271 126 P C -0.571 176.722 177.300 -0.012 0.000 1.220 126 P CA 0.069 63.149 63.100 -0.033 0.000 0.768 126 P CB 1.019 32.691 31.700 -0.046 0.000 0.848 127 I N 3.347 123.868 120.570 -0.083 0.000 2.493 127 I HA 0.323 4.493 4.170 -0.000 0.000 0.298 127 I C 0.460 176.501 176.117 -0.126 0.000 0.998 127 I CA -0.741 60.502 61.300 -0.096 0.000 1.137 127 I CB 1.560 39.447 38.000 -0.189 0.000 1.310 127 I HN 0.204 nan 8.210 nan 0.000 0.445 128 N N 6.195 124.838 118.700 -0.094 0.000 2.321 128 N HA 0.598 5.338 4.740 -0.000 0.000 0.299 128 N C -1.397 173.914 175.510 -0.332 0.000 1.048 128 N CA -0.419 52.466 53.050 -0.275 0.000 0.836 128 N CB 2.741 41.140 38.487 -0.146 0.000 1.269 128 N HN 0.462 nan 8.380 nan 0.000 0.486 129 L N 1.948 122.851 121.223 -0.533 0.000 2.439 129 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 129 L C -1.343 175.279 176.870 -0.412 0.000 0.972 129 L CA -0.679 53.971 54.840 -0.317 0.000 0.836 129 L CB 1.502 43.482 42.059 -0.132 0.000 1.255 129 L HN 0.430 nan 8.230 nan 0.000 0.404 130 W N 6.598 127.713 121.300 -0.310 0.000 2.376 130 W HA 0.351 5.011 4.660 -0.000 0.000 0.312 130 W C -0.875 175.504 176.519 -0.235 0.000 1.060 130 W CA -0.824 56.383 57.345 -0.230 0.000 1.221 130 W CB 2.082 31.408 29.460 -0.224 0.000 1.281 130 W HN 0.241 nan 8.180 nan 0.000 0.456 131 L N 5.711 126.940 121.223 0.010 0.000 2.295 131 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 131 L C 0.359 177.217 176.870 -0.021 0.000 1.018 131 L CA 0.181 54.994 54.840 -0.044 0.000 0.841 131 L CB 0.300 42.374 42.059 0.025 0.000 1.218 131 L HN 0.449 nan 8.230 nan 0.000 0.424 132 D N 4.491 124.827 120.400 -0.105 0.000 2.772 132 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 132 D C 1.090 177.393 176.300 0.005 0.000 1.143 132 D CA 1.460 55.427 54.000 -0.055 0.000 0.700 132 D CB -0.928 39.885 40.800 0.022 0.000 1.076 132 D HN 1.196 nan 8.370 nan 0.000 0.430 133 G N -0.302 108.512 108.800 0.025 0.000 2.268 133 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.240 133 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.240 133 G C 0.405 175.443 174.900 0.230 0.000 1.010 133 G CA 0.472 45.655 45.100 0.140 0.000 0.618 133 G HN 0.442 nan 8.290 nan 0.000 0.516 134 K N 1.430 121.910 120.400 0.133 0.000 2.284 134 K HA 0.323 4.643 4.320 -0.000 0.000 0.287 134 K C 0.370 176.942 176.600 -0.046 0.000 1.081 134 K CA -0.333 55.992 56.287 0.065 0.000 0.910 134 K CB 0.520 33.036 32.500 0.026 0.000 1.088 134 K HN 0.410 nan 8.250 nan 0.000 0.478 135 Q N 4.113 123.805 119.800 -0.181 0.000 2.281 135 Q HA 0.034 4.374 4.340 -0.000 0.000 0.267 135 Q C -0.705 175.050 176.000 -0.408 0.000 1.053 135 Q CA 0.153 55.577 55.803 -0.633 0.000 0.905 135 Q CB 0.511 28.803 28.738 -0.743 0.000 1.195 135 Q HN 0.516 nan 8.270 nan 0.000 0.398 136 N N 2.145 120.602 118.700 -0.405 0.000 2.483 136 N HA 0.330 5.070 4.740 -0.000 0.000 0.285 136 N C -0.848 174.497 175.510 -0.275 0.000 1.210 136 N CA -0.439 52.473 53.050 -0.229 0.000 0.931 136 N CB 1.904 40.340 38.487 -0.085 0.000 1.220 136 N HN 0.454 nan 8.380 nan 0.000 0.542 137 T N -0.043 114.407 114.554 -0.174 0.000 2.888 137 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 137 T C -0.951 173.678 174.700 -0.117 0.000 1.017 137 T CA -0.501 61.495 62.100 -0.173 0.000 1.022 137 T CB 0.850 69.631 68.868 -0.146 0.000 1.013 137 T HN 0.104 nan 8.240 nan 0.000 0.465 138 V N 6.004 125.827 119.914 -0.152 0.000 2.604 138 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 138 V C -2.094 173.895 176.094 -0.175 0.000 1.043 138 V CA -1.850 60.342 62.300 -0.181 0.000 0.888 138 V CB 1.617 33.223 31.823 -0.362 0.000 0.995 138 V HN 0.837 nan 8.190 nan 0.000 0.429 139 P HA 0.131 nan 4.420 nan 0.000 0.269 139 P C 0.768 177.996 177.300 -0.119 0.000 1.211 139 P CA 0.076 63.116 63.100 -0.101 0.000 0.781 139 P CB 0.586 32.251 31.700 -0.059 0.000 0.877 140 L N 1.205 122.378 121.223 -0.082 0.000 2.240 140 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 140 L C 1.965 178.800 176.870 -0.059 0.000 1.106 140 L CA 1.102 55.898 54.840 -0.073 0.000 0.793 140 L CB -0.703 41.323 42.059 -0.055 0.000 0.927 140 L HN 0.521 nan 8.230 nan 0.000 0.446 141 E N -0.566 119.608 120.200 -0.044 0.000 2.512 141 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 141 E C 1.284 177.871 176.600 -0.021 0.000 1.083 141 E CA 0.702 57.088 56.400 -0.023 0.000 0.873 141 E CB -0.156 29.541 29.700 -0.006 0.000 0.897 141 E HN 0.290 nan 8.360 nan 0.000 0.514 142 T N 0.120 114.637 114.554 -0.062 0.000 2.701 142 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 142 T C 0.619 175.297 174.700 -0.035 0.000 1.040 142 T CA 0.972 63.025 62.100 -0.078 0.000 1.147 142 T CB 0.180 68.894 68.868 -0.256 0.000 0.865 142 T HN 0.036 nan 8.240 nan 0.000 0.426 143 V N 2.928 122.813 119.914 -0.049 0.000 2.531 143 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 143 V C -0.585 175.498 176.094 -0.019 0.000 1.034 143 V CA -1.016 61.274 62.300 -0.016 0.000 0.865 143 V CB 1.850 33.664 31.823 -0.015 0.000 0.995 143 V HN 0.440 nan 8.190 nan 0.000 0.424 144 K N 1.768 122.158 120.400 -0.016 0.000 2.522 144 K HA 0.895 5.215 4.320 -0.000 0.000 0.275 144 K C -1.145 175.428 176.600 -0.044 0.000 1.006 144 K CA -0.806 55.467 56.287 -0.022 0.000 0.890 144 K CB 2.623 35.118 32.500 -0.010 0.000 1.475 144 K HN 0.526 nan 8.250 nan 0.000 0.441 145 T N -0.283 114.247 114.554 -0.040 0.000 2.840 145 T HA 0.373 4.723 4.350 -0.000 0.000 0.317 145 T C -1.547 173.134 174.700 -0.032 0.000 1.401 145 T CA -0.673 61.391 62.100 -0.059 0.000 1.028 145 T CB 1.294 70.111 68.868 -0.084 0.000 1.317 145 T HN 0.694 nan 8.240 nan 0.000 0.495 146 N N 1.852 120.535 118.700 -0.029 0.000 2.541 146 N HA 0.369 5.109 4.740 -0.000 0.000 0.297 146 N C -1.235 174.259 175.510 -0.026 0.000 1.503 146 N CA -0.372 52.667 53.050 -0.017 0.000 0.919 146 N CB 0.678 39.164 38.487 -0.002 0.000 1.305 146 N HN 0.361 nan 8.380 nan 0.000 0.501 147 K N 0.049 120.430 120.400 -0.032 0.000 2.471 147 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 147 K C 0.323 176.909 176.600 -0.022 0.000 0.938 147 K CA -0.634 55.634 56.287 -0.031 0.000 0.796 147 K CB 2.313 34.793 32.500 -0.032 0.000 1.161 147 K HN -0.077 nan 8.250 nan 0.000 0.425 148 K N 0.744 121.133 120.400 -0.018 0.000 2.032 148 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 148 K C 0.244 176.843 176.600 -0.002 0.000 1.048 148 K CA 1.077 57.359 56.287 -0.008 0.000 0.927 148 K CB 0.048 32.544 32.500 -0.006 0.000 0.712 148 K HN 0.441 nan 8.250 nan 0.000 0.441 149 N N 1.410 120.111 118.700 0.001 0.000 2.501 149 N HA 0.126 4.866 4.740 -0.000 0.000 0.245 149 N C -1.141 174.369 175.510 -0.001 0.000 0.974 149 N CA -0.070 52.986 53.050 0.009 0.000 0.941 149 N CB 1.997 40.500 38.487 0.027 0.000 1.122 149 N HN -0.123 nan 8.380 nan 0.000 0.507 150 V N 1.840 121.746 119.914 -0.014 0.000 3.096 150 V HA 0.461 4.581 4.120 -0.000 0.000 0.319 150 V C 0.086 176.155 176.094 -0.042 0.000 1.082 150 V CA -0.257 62.018 62.300 -0.041 0.000 1.022 150 V CB 1.902 33.688 31.823 -0.060 0.000 1.103 150 V HN 0.608 nan 8.190 nan 0.000 0.455 151 T N 2.843 117.356 114.554 -0.067 0.000 2.845 151 T HA 0.327 4.677 4.350 -0.000 0.000 0.288 151 T C 1.056 175.683 174.700 -0.122 0.000 0.980 151 T CA -0.406 61.655 62.100 -0.065 0.000 1.071 151 T CB 1.502 70.340 68.868 -0.050 0.000 0.941 151 T HN 0.423 nan 8.240 nan 0.000 0.487 152 V N 2.419 122.233 119.914 -0.167 0.000 2.332 152 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 152 V C 2.890 178.818 176.094 -0.277 0.000 1.055 152 V CA 2.090 64.166 62.300 -0.373 0.000 1.038 152 V CB -0.751 30.704 31.823 -0.613 0.000 0.651 152 V HN 1.004 nan 8.190 nan 0.000 0.450 153 Q N 0.320 119.998 119.800 -0.203 0.000 2.045 153 Q HA -0.329 4.011 4.340 -0.000 0.000 0.206 153 Q C 2.320 178.211 176.000 -0.182 0.000 0.991 153 Q CA 2.574 58.138 55.803 -0.399 0.000 0.851 153 Q CB -0.334 27.975 28.738 -0.714 0.000 0.911 153 Q HN 0.776 nan 8.270 nan 0.000 0.418 154 E N -0.136 119.979 120.200 -0.142 0.000 2.118 154 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 154 E C 2.053 178.560 176.600 -0.155 0.000 0.992 154 E CA 1.229 57.505 56.400 -0.208 0.000 0.804 154 E CB -0.105 29.323 29.700 -0.454 0.000 0.741 154 E HN 0.511 nan 8.360 nan 0.000 0.458 155 L N 0.457 121.642 121.223 -0.063 0.000 2.072 155 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 155 L C 2.412 179.408 176.870 0.209 0.000 1.079 155 L CA 1.088 55.969 54.840 0.068 0.000 0.752 155 L CB -0.307 41.848 42.059 0.160 0.000 0.906 155 L HN 0.156 nan 8.230 nan 0.000 0.436 156 D N 0.345 120.915 120.400 0.282 0.000 2.144 156 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 156 D C 2.337 178.812 176.300 0.292 0.000 0.978 156 D CA 1.056 55.295 54.000 0.397 0.000 0.833 156 D CB 0.059 41.174 40.800 0.524 0.000 0.961 156 D HN 0.157 nan 8.370 nan 0.000 0.470 157 L N 0.122 121.517 121.223 0.287 0.000 2.042 157 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 157 L C 2.623 179.675 176.870 0.304 0.000 1.076 157 L CA 1.183 56.251 54.840 0.380 0.000 0.749 157 L CB -0.381 41.893 42.059 0.359 0.000 0.893 157 L HN 0.142 nan 8.230 nan 0.000 0.432 158 Q N -0.460 119.476 119.800 0.226 0.000 2.046 158 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 158 Q C 2.471 178.578 176.000 0.177 0.000 0.975 158 Q CA 1.487 57.403 55.803 0.188 0.000 0.836 158 Q CB -0.287 28.523 28.738 0.121 0.000 0.896 158 Q HN 0.550 nan 8.270 nan 0.000 0.428 159 A N 1.667 124.577 122.820 0.150 0.000 1.883 159 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 159 A C 2.052 179.718 177.584 0.137 0.000 1.186 159 A CA 1.407 53.517 52.037 0.121 0.000 0.624 159 A CB -0.472 18.568 19.000 0.067 0.000 0.822 159 A HN 0.201 nan 8.150 nan 0.000 0.444 160 R N -1.244 119.307 120.500 0.086 0.000 2.189 160 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 160 R C 2.391 178.743 176.300 0.086 0.000 1.092 160 R CA 1.252 57.339 56.100 -0.021 0.000 0.989 160 R CB -0.213 29.905 30.300 -0.303 0.000 0.876 160 R HN 0.597 nan 8.270 nan 0.000 0.457 161 R N -0.008 120.614 120.500 0.203 0.000 2.073 161 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 161 R C 2.072 178.473 176.300 0.169 0.000 1.120 161 R CA 1.233 57.478 56.100 0.241 0.000 0.967 161 R CB -0.324 30.145 30.300 0.283 0.000 0.862 161 R HN 0.209 nan 8.270 nan 0.000 0.436 162 Y N 0.917 121.261 120.300 0.073 0.000 2.181 162 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 162 Y C 1.628 177.561 175.900 0.055 0.000 1.146 162 Y CA 1.654 59.787 58.100 0.056 0.000 1.164 162 Y CB -0.182 38.309 38.460 0.052 0.000 0.982 162 Y HN 0.036 nan 8.280 nan 0.000 0.515 163 L N 0.098 121.319 121.223 -0.005 0.000 2.131 163 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 163 L C 2.486 179.266 176.870 -0.150 0.000 1.092 163 L CA 1.571 56.351 54.840 -0.099 0.000 0.759 163 L CB -0.545 41.432 42.059 -0.136 0.000 0.903 163 L HN 0.294 nan 8.230 nan 0.000 0.435 164 Q N 0.308 119.995 119.800 -0.189 0.000 1.969 164 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 164 Q C 2.031 177.820 176.000 -0.351 0.000 0.978 164 Q CA 1.441 57.078 55.803 -0.278 0.000 0.830 164 Q CB -0.103 28.450 28.738 -0.308 0.000 0.896 164 Q HN 0.264 nan 8.270 nan 0.000 0.431 165 E N 0.435 120.423 120.200 -0.353 0.000 2.113 165 E HA -0.287 4.063 4.350 -0.000 0.000 0.210 165 E C 1.798 178.221 176.600 -0.294 0.000 1.040 165 E CA 1.853 58.085 56.400 -0.281 0.000 0.847 165 E CB -0.186 29.451 29.700 -0.105 0.000 0.755 165 E HN 0.364 nan 8.360 nan 0.000 0.459 166 K N -0.909 119.240 120.400 -0.418 0.000 2.308 166 K HA -0.015 4.305 4.320 -0.000 0.000 0.197 166 K C 1.271 177.504 176.600 -0.612 0.000 1.049 166 K CA 0.258 56.218 56.287 -0.545 0.000 0.991 166 K CB 0.353 32.373 32.500 -0.801 0.000 0.836 166 K HN 0.085 nan 8.250 nan 0.000 0.500 167 Y N 0.865 120.988 120.300 -0.295 0.000 2.444 167 Y HA 0.229 4.779 4.550 -0.000 0.000 0.249 167 Y C -0.180 175.638 175.900 -0.137 0.000 1.134 167 Y CA -0.418 57.568 58.100 -0.191 0.000 1.261 167 Y CB 0.618 38.971 38.460 -0.179 0.000 1.143 167 Y HN 0.047 nan 8.280 nan 0.000 0.523 168 N N 0.668 119.334 118.700 -0.056 0.000 2.756 168 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 168 N C 0.864 176.376 175.510 0.003 0.000 1.062 168 N CA 0.681 53.706 53.050 -0.042 0.000 0.696 168 N CB -1.328 37.166 38.487 0.012 0.000 0.946 168 N HN 0.340 nan 8.380 nan 0.000 0.548 169 L N 0.227 121.403 121.223 -0.079 0.000 1.956 169 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 169 L C 1.107 177.960 176.870 -0.029 0.000 1.073 169 L CA 2.086 56.834 54.840 -0.154 0.000 0.762 169 L CB -0.418 41.335 42.059 -0.510 0.000 0.889 169 L HN 0.350 nan 8.230 nan 0.000 0.433 170 Y N -0.023 120.364 120.300 0.146 0.000 2.933 170 Y HA 0.333 4.883 4.550 -0.000 0.000 0.380 170 Y C 0.076 176.074 175.900 0.165 0.000 1.056 170 Y CA -1.074 57.144 58.100 0.196 0.000 1.704 170 Y CB -1.034 37.538 38.460 0.187 0.000 1.558 170 Y HN 0.212 nan 8.280 nan 0.000 0.501 171 N N -0.067 118.791 118.700 0.264 0.000 2.361 171 N HA 0.293 5.033 4.740 -0.000 0.000 0.302 171 N C -0.454 175.195 175.510 0.233 0.000 1.074 171 N CA -0.546 52.648 53.050 0.240 0.000 0.850 171 N CB 1.135 39.733 38.487 0.185 0.000 1.228 171 N HN 0.137 nan 8.380 nan 0.000 0.491 172 S N 0.432 116.289 115.700 0.261 0.000 2.572 172 S HA 0.094 4.564 4.470 -0.000 0.000 0.279 172 S C 0.469 175.122 174.600 0.088 0.000 1.341 172 S CA -0.471 57.817 58.200 0.148 0.000 1.043 172 S CB 0.731 63.993 63.200 0.103 0.000 0.887 172 S HN 0.411 nan 8.310 nan 0.000 0.516 173 D N 1.329 121.744 120.400 0.025 0.000 2.157 173 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 173 D C 1.999 178.287 176.300 -0.021 0.000 1.004 173 D CA 1.525 55.526 54.000 0.003 0.000 0.854 173 D CB -0.805 39.980 40.800 -0.025 0.000 0.936 173 D HN 0.503 nan 8.370 nan 0.000 0.446 174 V N -0.252 119.595 119.914 -0.110 0.000 2.380 174 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 174 V C 1.118 177.100 176.094 -0.187 0.000 1.063 174 V CA 1.528 63.687 62.300 -0.235 0.000 1.055 174 V CB -0.474 31.080 31.823 -0.449 0.000 0.657 174 V HN 0.052 nan 8.190 nan 0.000 0.455 175 F N 1.154 121.124 119.950 0.032 0.000 2.798 175 F HA 0.410 4.937 4.527 -0.000 0.000 0.291 175 F C 0.862 176.680 175.800 0.030 0.000 1.174 175 F CA -0.373 57.648 58.000 0.035 0.000 1.392 175 F CB -0.954 38.076 39.000 0.050 0.000 0.966 175 F HN 0.270 nan 8.300 nan 0.000 0.509 176 D N 0.293 120.797 120.400 0.173 0.000 2.873 176 D HA -0.138 4.502 4.640 -0.000 0.000 0.228 176 D C 0.603 176.961 176.300 0.096 0.000 1.122 176 D CA 0.930 54.994 54.000 0.107 0.000 0.758 176 D CB -0.952 39.900 40.800 0.087 0.000 1.094 176 D HN 0.452 nan 8.370 nan 0.000 0.434 177 G N 0.697 109.562 108.800 0.108 0.000 2.475 177 G HA2 0.381 4.341 3.960 -0.000 0.000 0.322 177 G HA3 0.381 4.341 3.960 -0.000 0.000 0.322 177 G C 0.970 175.914 174.900 0.073 0.000 1.044 177 G CA -0.542 44.620 45.100 0.104 0.000 1.047 177 G HN 0.136 nan 8.290 nan 0.000 0.436 178 K N 1.528 121.972 120.400 0.073 0.000 2.323 178 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 178 K C 0.717 177.353 176.600 0.061 0.000 1.043 178 K CA 0.022 56.344 56.287 0.059 0.000 0.997 178 K CB 0.663 33.201 32.500 0.064 0.000 0.807 178 K HN 0.373 nan 8.250 nan 0.000 0.497 179 V N 3.012 122.981 119.914 0.092 0.000 2.479 179 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 179 V C 0.943 177.035 176.094 -0.003 0.000 1.031 179 V CA 0.226 62.597 62.300 0.118 0.000 1.038 179 V CB 1.238 33.188 31.823 0.213 0.000 0.981 179 V HN 0.234 nan 8.190 nan 0.000 0.478 180 Q N 3.822 123.590 119.800 -0.054 0.000 2.396 180 Q HA 0.280 4.620 4.340 -0.000 0.000 0.220 180 Q C 0.500 176.252 176.000 -0.413 0.000 0.900 180 Q CA 0.610 56.247 55.803 -0.275 0.000 0.925 180 Q CB 0.807 29.468 28.738 -0.128 0.000 1.065 180 Q HN 0.685 nan 8.270 nan 0.000 0.535 181 R N -1.150 119.368 120.500 0.030 0.000 2.707 181 R HA 0.710 5.050 4.340 -0.000 0.000 0.272 181 R C -0.762 175.909 176.300 0.618 0.000 1.011 181 R CA -0.463 55.815 56.100 0.297 0.000 0.893 181 R CB 2.145 32.453 30.300 0.014 0.000 1.233 181 R HN 0.081 nan 8.270 nan 0.000 0.464 182 G N 1.176 110.324 108.800 0.580 0.000 2.732 182 G HA2 0.533 4.493 3.960 -0.000 0.000 0.296 182 G HA3 0.533 4.493 3.960 -0.000 0.000 0.296 182 G C -2.311 172.722 174.900 0.222 0.000 1.448 182 G CA -0.517 44.813 45.100 0.384 0.000 0.911 182 G HN 0.346 nan 8.290 nan 0.000 0.528 183 L N 1.970 123.344 121.223 0.251 0.000 2.406 183 L HA 0.783 5.123 4.340 -0.000 0.000 0.272 183 L C -1.017 175.960 176.870 0.179 0.000 0.980 183 L CA -0.900 54.043 54.840 0.172 0.000 0.831 183 L CB 1.650 43.773 42.059 0.107 0.000 1.253 183 L HN 0.593 nan 8.230 nan 0.000 0.406 184 I N 5.806 126.425 120.570 0.082 0.000 2.354 184 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 184 I C -1.224 174.775 176.117 -0.196 0.000 0.989 184 I CA -0.614 60.641 61.300 -0.074 0.000 1.188 184 I CB 1.367 39.286 38.000 -0.136 0.000 1.342 184 I HN 0.441 nan 8.210 nan 0.000 0.457 185 V N 7.676 127.422 119.914 -0.280 0.000 2.495 185 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 185 V C -0.714 175.073 176.094 -0.511 0.000 1.031 185 V CA -0.498 61.643 62.300 -0.265 0.000 0.871 185 V CB 1.566 33.334 31.823 -0.092 0.000 0.988 185 V HN 0.485 nan 8.190 nan 0.000 0.432 186 F N 2.488 122.338 119.950 -0.168 0.000 2.359 186 F HA 0.361 4.888 4.527 -0.000 0.000 0.355 186 F C 0.882 176.604 175.800 -0.129 0.000 1.132 186 F CA -0.552 57.360 58.000 -0.147 0.000 1.246 186 F CB -0.210 38.682 39.000 -0.179 0.000 1.569 186 F HN 0.553 nan 8.300 nan 0.000 0.561 187 H N 1.634 120.608 119.070 -0.161 0.000 4.181 187 H HA 0.018 4.574 4.556 0.000 0.000 0.216 187 H C 0.528 175.817 175.328 -0.066 0.000 1.325 187 H CA -0.296 55.642 56.048 -0.184 0.000 1.529 187 H CB -0.114 29.326 29.762 -0.537 0.000 1.761 187 H HN 0.503 nan 8.280 nan 0.000 0.727 188 T N 0.264 114.880 114.554 0.102 0.000 2.853 188 T HA -0.017 4.333 4.350 -0.000 0.000 0.298 188 T C 1.717 176.482 174.700 0.108 0.000 0.978 188 T CA -0.182 61.973 62.100 0.091 0.000 1.152 188 T CB 1.318 70.219 68.868 0.055 0.000 0.914 188 T HN 0.620 nan 8.240 nan 0.000 0.539 189 S N 3.817 119.576 115.700 0.097 0.000 2.414 189 S HA -0.310 4.160 4.470 -0.000 0.000 0.238 189 S C 2.005 176.649 174.600 0.074 0.000 1.055 189 S CA 2.071 60.323 58.200 0.087 0.000 1.174 189 S CB -1.803 61.434 63.200 0.061 0.000 1.087 189 S HN 1.000 nan 8.310 nan 0.000 0.428 190 T N -0.035 114.552 114.554 0.055 0.000 2.925 190 T HA 0.232 4.582 4.350 -0.000 0.000 0.245 190 T C 0.542 175.265 174.700 0.040 0.000 1.025 190 T CA 0.274 62.400 62.100 0.043 0.000 1.149 190 T CB -0.616 68.272 68.868 0.032 0.000 0.866 190 T HN 0.514 nan 8.240 nan 0.000 0.437 191 E N 2.745 122.967 120.200 0.036 0.000 2.410 191 E HA 0.351 4.701 4.350 -0.000 0.000 0.255 191 E C -2.658 173.958 176.600 0.026 0.000 1.194 191 E CA -1.723 54.694 56.400 0.028 0.000 0.955 191 E CB -0.332 29.382 29.700 0.023 0.000 0.988 191 E HN 0.265 nan 8.360 nan 0.000 0.461 192 P HA 0.064 nan 4.420 nan 0.000 0.271 192 P C -0.922 176.371 177.300 -0.012 0.000 1.216 192 P CA -0.035 63.066 63.100 0.002 0.000 0.776 192 P CB 0.823 32.523 31.700 0.001 0.000 0.881 193 S N 1.255 116.926 115.700 -0.047 0.000 2.533 193 S HA 0.126 4.596 4.470 -0.000 0.000 0.282 193 S C 0.230 174.803 174.600 -0.045 0.000 1.304 193 S CA -0.380 57.771 58.200 -0.081 0.000 1.063 193 S CB 0.002 63.058 63.200 -0.240 0.000 0.881 193 S HN 0.150 nan 8.310 nan 0.000 0.493 194 V N 5.297 125.207 119.914 -0.007 0.000 2.432 194 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 194 V C 0.243 176.365 176.094 0.047 0.000 1.043 194 V CA -0.651 61.640 62.300 -0.015 0.000 0.925 194 V CB 0.729 32.463 31.823 -0.148 0.000 0.985 194 V HN 0.996 nan 8.190 nan 0.000 0.466 195 N N 3.221 121.942 118.700 0.035 0.000 2.295 195 N HA 0.561 5.301 4.740 -0.000 0.000 0.293 195 N C -1.938 173.734 175.510 0.269 0.000 1.040 195 N CA -0.876 52.224 53.050 0.083 0.000 0.840 195 N CB 1.989 40.490 38.487 0.024 0.000 1.468 195 N HN 0.337 nan 8.380 nan 0.000 0.478 196 Y N 0.113 120.538 120.300 0.209 0.000 2.377 196 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 196 Y C -0.213 175.733 175.900 0.077 0.000 1.011 196 Y CA -1.339 56.850 58.100 0.147 0.000 1.093 196 Y CB 1.344 39.937 38.460 0.223 0.000 1.201 196 Y HN 0.573 nan 8.280 nan 0.000 0.455 197 D N 3.158 123.675 120.400 0.194 0.000 2.339 197 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 197 D C 0.924 177.258 176.300 0.057 0.000 1.183 197 D CA 0.173 54.236 54.000 0.105 0.000 0.859 197 D CB 0.975 41.821 40.800 0.077 0.000 1.067 197 D HN 0.615 nan 8.370 nan 0.000 0.484 198 L N 3.060 124.267 121.223 -0.027 0.000 2.083 198 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 198 L C 1.228 177.958 176.870 -0.234 0.000 1.083 198 L CA 0.840 55.562 54.840 -0.197 0.000 0.752 198 L CB -0.247 41.526 42.059 -0.477 0.000 0.899 198 L HN 0.387 nan 8.230 nan 0.000 0.433 199 F N -0.418 119.626 119.950 0.156 0.000 2.916 199 F HA 0.310 4.837 4.527 0.000 0.000 0.294 199 F C 1.302 177.135 175.800 0.055 0.000 1.189 199 F CA -0.352 57.726 58.000 0.131 0.000 1.369 199 F CB 0.097 39.163 39.000 0.109 0.000 0.961 199 F HN -0.111 nan 8.300 nan 0.000 0.508 200 G N -0.414 108.459 108.800 0.121 0.000 4.424 200 G HA2 0.504 4.464 3.960 -0.000 0.000 0.287 200 G HA3 0.504 4.464 3.960 -0.000 0.000 0.287 200 G C 0.256 175.148 174.900 -0.014 0.000 1.023 200 G CA 0.015 45.148 45.100 0.056 0.000 0.790 200 G HN 0.360 nan 8.290 nan 0.000 0.468 201 A N -0.061 122.741 122.820 -0.030 0.000 2.296 201 A HA 0.718 5.038 4.320 -0.000 0.000 0.264 201 A C 0.010 177.547 177.584 -0.079 0.000 1.097 201 A CA -0.146 51.836 52.037 -0.090 0.000 0.811 201 A CB 0.630 19.571 19.000 -0.098 0.000 1.072 201 A HN 0.204 nan 8.150 nan 0.000 0.495 202 Q N -0.252 119.485 119.800 -0.105 0.000 2.312 202 Q HA 0.566 4.906 4.340 -0.000 0.000 0.263 202 Q C 0.334 176.275 176.000 -0.099 0.000 0.995 202 Q CA 0.611 56.361 55.803 -0.089 0.000 0.853 202 Q CB 1.549 30.236 28.738 -0.085 0.000 1.300 202 Q HN 1.773 nan 8.270 nan 0.000 0.448 203 G N 1.693 110.435 108.800 -0.097 0.000 2.526 203 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.250 203 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.250 203 G C -0.064 174.717 174.900 -0.198 0.000 1.289 203 G CA -0.155 44.869 45.100 -0.126 0.000 0.947 203 G HN 0.534 nan 8.290 nan 0.000 0.517 204 Q N -1.236 118.357 119.800 -0.344 0.000 2.369 204 Q HA 0.298 4.638 4.340 -0.000 0.000 0.254 204 Q C -0.029 175.578 176.000 -0.655 0.000 0.858 204 Q CA 0.496 55.944 55.803 -0.592 0.000 0.961 204 Q CB 1.178 29.306 28.738 -1.016 0.000 1.119 204 Q HN 0.507 nan 8.270 nan 0.000 0.538 205 Y N -0.645 119.638 120.300 -0.029 0.000 2.621 205 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 205 Y C 1.495 177.347 175.900 -0.079 0.000 1.074 205 Y CA -1.309 56.771 58.100 -0.033 0.000 1.149 205 Y CB 0.879 39.357 38.460 0.030 0.000 1.302 205 Y HN -0.178 nan 8.280 nan 0.000 0.501 206 S N 0.702 116.452 115.700 0.083 0.000 2.402 206 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 206 S C 1.568 175.898 174.600 -0.449 0.000 1.030 206 S CA 1.623 59.739 58.200 -0.139 0.000 1.003 206 S CB -0.446 62.704 63.200 -0.083 0.000 0.813 206 S HN 0.781 nan 8.310 nan 0.000 0.477 207 N N 1.705 120.073 118.700 -0.554 0.000 2.289 207 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 207 N C 1.485 176.922 175.510 -0.122 0.000 1.016 207 N CA 1.851 54.503 53.050 -0.664 0.000 0.872 207 N CB -0.821 37.521 38.487 -0.242 0.000 0.973 207 N HN 0.663 nan 8.380 nan 0.000 0.433 208 T N -1.644 112.852 114.554 -0.097 0.000 3.038 208 T HA 0.271 4.621 4.350 -0.000 0.000 0.244 208 T C 2.184 176.790 174.700 -0.155 0.000 1.016 208 T CA -0.278 61.760 62.100 -0.104 0.000 1.098 208 T CB -0.409 68.415 68.868 -0.072 0.000 0.954 208 T HN -0.006 nan 8.240 nan 0.000 0.469 209 L N 0.917 122.059 121.223 -0.135 0.000 2.083 209 L HA 0.115 4.455 4.340 -0.000 0.000 0.209 209 L C 2.338 179.085 176.870 -0.205 0.000 1.083 209 L CA 1.192 55.940 54.840 -0.155 0.000 0.752 209 L CB -0.663 41.321 42.059 -0.125 0.000 0.899 209 L HN 0.224 nan 8.230 nan 0.000 0.433 210 L N -0.773 120.373 121.223 -0.128 0.000 2.610 210 L HA -0.029 4.311 4.340 -0.000 0.000 0.232 210 L C 2.416 179.191 176.870 -0.159 0.000 1.149 210 L CA 0.210 55.020 54.840 -0.049 0.000 0.872 210 L CB -0.489 41.729 42.059 0.264 0.000 0.992 210 L HN 0.225 nan 8.230 nan 0.000 0.447 211 R N 1.054 121.276 120.500 -0.463 0.000 2.159 211 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 211 R C 2.225 178.220 176.300 -0.509 0.000 1.131 211 R CA 1.407 57.016 56.100 -0.818 0.000 0.982 211 R CB -0.433 29.496 30.300 -0.619 0.000 0.868 211 R HN 0.516 nan 8.270 nan 0.000 0.453 212 I N -2.295 117.970 120.570 -0.509 0.000 2.800 212 I HA -0.220 3.950 4.170 -0.000 0.000 0.266 212 I C 0.683 176.610 176.117 -0.317 0.000 1.249 212 I CA 1.463 62.448 61.300 -0.525 0.000 1.458 212 I CB -0.283 37.242 38.000 -0.792 0.000 1.093 212 I HN 0.022 nan 8.210 nan 0.000 0.466 213 Y N 0.797 121.063 120.300 -0.056 0.000 2.449 213 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 213 Y C 2.428 178.397 175.900 0.115 0.000 1.140 213 Y CA -0.562 57.579 58.100 0.069 0.000 1.272 213 Y CB -0.639 37.909 38.460 0.146 0.000 1.114 213 Y HN 0.115 nan 8.280 nan 0.000 0.525 214 R N 1.321 121.918 120.500 0.162 0.000 2.170 214 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 214 R C 0.935 177.363 176.300 0.213 0.000 1.145 214 R CA 1.912 58.112 56.100 0.167 0.000 0.984 214 R CB -0.197 30.061 30.300 -0.071 0.000 0.869 214 R HN 0.421 nan 8.270 nan 0.000 0.455 215 D N -0.897 119.606 120.400 0.171 0.000 2.363 215 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 215 D C 0.205 176.645 176.300 0.234 0.000 1.020 215 D CA 0.287 54.394 54.000 0.178 0.000 0.892 215 D CB -0.672 40.199 40.800 0.118 0.000 0.900 215 D HN 0.165 nan 8.370 nan 0.000 0.531 216 N N 0.309 119.186 118.700 0.296 0.000 2.696 216 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 216 N C -0.801 174.818 175.510 0.181 0.000 1.090 216 N CA 0.475 53.697 53.050 0.286 0.000 0.716 216 N CB -0.810 37.926 38.487 0.415 0.000 1.020 216 N HN 0.114 nan 8.380 nan 0.000 0.548 217 K N 0.727 121.218 120.400 0.152 0.000 2.405 217 K HA 0.050 4.370 4.320 -0.000 0.000 0.276 217 K C 0.482 177.110 176.600 0.046 0.000 1.099 217 K CA 1.301 57.643 56.287 0.092 0.000 1.120 217 K CB -0.695 31.854 32.500 0.081 0.000 0.877 217 K HN 0.495 nan 8.250 nan 0.000 0.472 218 T N 3.476 118.059 114.554 0.048 0.000 2.895 218 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 218 T C 0.460 175.166 174.700 0.011 0.000 1.014 218 T CA -0.808 61.309 62.100 0.029 0.000 1.037 218 T CB 0.391 69.297 68.868 0.063 0.000 1.006 218 T HN 0.578 nan 8.240 nan 0.000 0.468 219 I N -0.584 119.985 120.570 -0.003 0.000 2.827 219 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 219 I C -0.759 175.364 176.117 0.010 0.000 1.235 219 I CA -1.265 60.038 61.300 0.003 0.000 1.021 219 I CB 2.375 40.373 38.000 -0.005 0.000 1.259 219 I HN 0.534 nan 8.210 nan 0.000 0.427 220 N N 2.895 121.606 118.700 0.018 0.000 2.475 220 N HA 0.044 4.784 4.740 -0.000 0.000 0.267 220 N C 0.945 176.468 175.510 0.022 0.000 1.169 220 N CA 0.373 53.434 53.050 0.018 0.000 0.947 220 N CB 1.289 39.788 38.487 0.021 0.000 1.061 220 N HN 0.852 nan 8.380 nan 0.000 0.466 221 S N 1.824 117.532 115.700 0.014 0.000 2.561 221 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 221 S C 0.641 175.255 174.600 0.022 0.000 0.977 221 S CA 0.131 58.342 58.200 0.017 0.000 0.926 221 S CB -0.011 63.191 63.200 0.003 0.000 0.769 221 S HN 0.716 nan 8.310 nan 0.000 0.533 222 E N 2.545 122.757 120.200 0.020 0.000 2.328 222 E HA 0.032 4.382 4.350 -0.000 0.000 0.265 222 E C -0.488 176.130 176.600 0.031 0.000 1.057 222 E CA -0.266 56.146 56.400 0.020 0.000 0.916 222 E CB -0.086 29.623 29.700 0.015 0.000 0.993 222 E HN 0.238 nan 8.360 nan 0.000 0.446 223 N N 3.466 122.184 118.700 0.029 0.000 2.629 223 N HA -0.215 4.525 4.740 -0.000 0.000 0.278 223 N C -1.570 173.984 175.510 0.073 0.000 1.102 223 N CA 1.498 54.571 53.050 0.039 0.000 0.759 223 N CB -0.735 37.766 38.487 0.024 0.000 0.911 223 N HN 0.586 nan 8.380 nan 0.000 0.553 224 M N -0.221 119.436 119.600 0.095 0.000 2.569 224 M HA 0.672 5.152 4.480 -0.000 0.000 0.279 224 M C -0.526 175.879 176.300 0.175 0.000 1.253 224 M CA -0.608 54.773 55.300 0.135 0.000 0.867 224 M CB 2.352 35.010 32.600 0.096 0.000 1.727 224 M HN 0.209 nan 8.290 nan 0.000 0.467 225 H N 0.032 119.129 119.070 0.045 0.000 2.943 225 H HA 0.813 5.369 4.556 0.000 0.000 0.323 225 H C -1.721 173.630 175.328 0.039 0.000 1.296 225 H CA -1.095 54.961 56.048 0.013 0.000 1.155 225 H CB 1.095 30.834 29.762 -0.037 0.000 1.882 225 H HN 0.852 nan 8.280 nan 0.000 0.553 226 I N 1.093 121.613 120.570 -0.083 0.000 2.474 226 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 226 I C -0.838 175.219 176.117 -0.101 0.000 1.005 226 I CA -0.612 60.556 61.300 -0.218 0.000 1.113 226 I CB 1.760 39.613 38.000 -0.245 0.000 1.289 226 I HN 0.375 nan 8.210 nan 0.000 0.436 227 D N 7.003 127.339 120.400 -0.106 0.000 2.441 227 D HA 0.475 5.115 4.640 -0.000 0.000 0.231 227 D C -0.449 175.810 176.300 -0.068 0.000 1.073 227 D CA -0.053 53.973 54.000 0.043 0.000 0.850 227 D CB 1.522 42.445 40.800 0.204 0.000 1.062 227 D HN 0.253 nan 8.370 nan 0.000 0.524 228 I N 3.050 123.558 120.570 -0.104 0.000 2.312 228 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 228 I C -0.673 175.382 176.117 -0.103 0.000 1.008 228 I CA -0.795 60.462 61.300 -0.072 0.000 1.226 228 I CB 0.608 38.560 38.000 -0.079 0.000 1.371 228 I HN 0.151 nan 8.210 nan 0.000 0.468 229 Y N 6.750 127.082 120.300 0.052 0.000 2.328 229 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 229 Y C -0.266 175.586 175.900 -0.080 0.000 0.966 229 Y CA -0.697 57.392 58.100 -0.018 0.000 1.136 229 Y CB 1.337 39.776 38.460 -0.035 0.000 1.170 229 Y HN 0.322 nan 8.280 nan 0.000 0.470 230 L N 4.626 125.775 121.223 -0.123 0.000 2.362 230 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 230 L C -1.442 175.303 176.870 -0.207 0.000 0.998 230 L CA -1.052 53.744 54.840 -0.074 0.000 0.820 230 L CB 1.547 43.489 42.059 -0.195 0.000 1.270 230 L HN 0.509 nan 8.230 nan 0.000 0.415 231 Y N -0.332 120.023 120.300 0.093 0.000 2.341 231 Y HA 0.270 4.820 4.550 0.000 0.000 0.338 231 Y C 1.224 177.154 175.900 0.049 0.000 0.965 231 Y CA -1.098 57.044 58.100 0.071 0.000 1.108 231 Y CB 1.910 40.406 38.460 0.060 0.000 1.180 231 Y HN 0.629 nan 8.280 nan 0.000 0.458 232 T N -2.737 111.916 114.554 0.164 0.000 3.100 232 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 232 T C 0.517 175.264 174.700 0.078 0.000 1.118 232 T CA 0.251 62.412 62.100 0.101 0.000 1.058 232 T CB -0.045 68.869 68.868 0.077 0.000 0.953 232 T HN 0.384 nan 8.240 nan 0.000 0.515 233 S N 0.000 115.763 115.700 0.104 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 233 S CA 0.000 58.234 58.200 0.056 0.000 1.107 233 S CB 0.000 63.238 63.200 0.063 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517