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 1yai_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVVF TPELADLTPG MHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPWTDDNHKG DLPALFVSAN DATA SEQUENCE GLATNPVLAP RLTLKELKGH AIMIHAGGDN HSDMPKALGG GGARVAcGVI DATA SEQUENCE Q 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 2 D N -0.010 120.377 120.400 -0.022 0.000 2.506 2 D HA 0.828 5.468 4.640 -0.000 0.000 0.272 2 D C -0.403 175.877 176.300 -0.034 0.000 1.214 2 D CA -0.500 53.480 54.000 -0.034 0.000 1.067 2 D CB 1.093 41.874 40.800 -0.031 0.000 1.117 2 D HN 0.464 nan 8.370 nan 0.000 0.578 3 L N -0.370 120.826 121.223 -0.045 0.000 2.381 3 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 3 L C -0.378 176.477 176.870 -0.025 0.000 0.997 3 L CA -0.315 54.504 54.840 -0.035 0.000 0.818 3 L CB 2.214 44.245 42.059 -0.046 0.000 1.310 3 L HN 0.214 nan 8.230 nan 0.000 0.416 4 T N 2.346 116.894 114.554 -0.010 0.000 2.829 4 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 4 T C -0.922 173.785 174.700 0.012 0.000 0.999 4 T CA -0.419 61.683 62.100 0.003 0.000 0.983 4 T CB 1.566 70.436 68.868 0.004 0.000 0.968 4 T HN 0.239 nan 8.240 nan 0.000 0.446 5 V N 3.895 123.828 119.914 0.031 0.000 2.540 5 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 5 V C -0.127 175.990 176.094 0.038 0.000 1.035 5 V CA -1.068 61.255 62.300 0.038 0.000 0.873 5 V CB 1.954 33.817 31.823 0.066 0.000 0.992 5 V HN 0.735 nan 8.190 nan 0.000 0.428 6 K N 4.854 125.268 120.400 0.023 0.000 2.234 6 K HA 0.570 4.890 4.320 -0.000 0.000 0.282 6 K C -0.680 175.929 176.600 0.015 0.000 1.039 6 K CA -0.495 55.802 56.287 0.015 0.000 0.928 6 K CB 0.948 33.451 32.500 0.005 0.000 1.039 6 K HN 0.436 nan 8.250 nan 0.000 0.470 7 M N 1.924 121.531 119.600 0.011 0.000 2.404 7 M HA 0.292 4.772 4.480 -0.000 0.000 0.338 7 M C -0.220 176.070 176.300 -0.017 0.000 1.150 7 M CA -0.381 54.921 55.300 0.003 0.000 1.016 7 M CB 1.551 34.156 32.600 0.008 0.000 1.672 7 M HN 0.488 nan 8.290 nan 0.000 0.448 8 T N 1.026 115.565 114.554 -0.026 0.000 2.861 8 T HA 0.225 4.575 4.350 -0.000 0.000 0.287 8 T C -0.621 174.051 174.700 -0.046 0.000 1.003 8 T CA -0.705 61.375 62.100 -0.033 0.000 0.977 8 T CB 1.835 70.686 68.868 -0.028 0.000 0.996 8 T HN 0.526 nan 8.240 nan 0.000 0.448 9 D N 2.798 123.170 120.400 -0.048 0.000 2.371 9 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 9 D C 0.638 176.910 176.300 -0.048 0.000 1.193 9 D CA -0.452 53.515 54.000 -0.054 0.000 0.881 9 D CB 0.911 41.681 40.800 -0.049 0.000 1.143 9 D HN 0.169 nan 8.370 nan 0.000 0.473 10 L N 4.123 125.313 121.223 -0.055 0.000 2.217 10 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 10 L C 2.373 179.221 176.870 -0.037 0.000 1.107 10 L CA 1.281 56.091 54.840 -0.049 0.000 0.783 10 L CB -0.920 41.102 42.059 -0.061 0.000 0.919 10 L HN 0.618 nan 8.230 nan 0.000 0.442 11 Q N -0.799 118.981 119.800 -0.034 0.000 2.062 11 Q HA -0.142 4.197 4.340 -0.000 0.000 0.196 11 Q C 1.863 177.849 176.000 -0.022 0.000 0.967 11 Q CA 2.062 57.849 55.803 -0.025 0.000 0.832 11 Q CB 0.193 28.918 28.738 -0.023 0.000 0.899 11 Q HN 0.557 nan 8.270 nan 0.000 0.442 12 T N -4.626 109.913 114.554 -0.025 0.000 3.037 12 T HA 0.287 4.636 4.350 -0.000 0.000 0.251 12 T C 1.257 175.944 174.700 -0.021 0.000 1.079 12 T CA 0.710 62.797 62.100 -0.021 0.000 1.067 12 T CB 0.635 69.490 68.868 -0.021 0.000 0.948 12 T HN 0.520 nan 8.240 nan 0.000 0.496 13 G N 2.283 111.068 108.800 -0.025 0.000 2.159 13 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 13 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 13 G C -0.045 174.841 174.900 -0.023 0.000 0.977 13 G CA 0.426 45.512 45.100 -0.024 0.000 0.652 13 G HN 1.004 nan 8.290 nan 0.000 0.531 14 K N 0.497 120.882 120.400 -0.025 0.000 2.087 14 K HA 0.731 5.050 4.320 -0.000 0.000 0.255 14 K C -2.564 174.021 176.600 -0.026 0.000 0.988 14 K CA -2.067 54.206 56.287 -0.023 0.000 0.915 14 K CB 1.920 34.407 32.500 -0.022 0.000 1.043 14 K HN 0.085 nan 8.250 nan 0.000 0.457 15 P HA -0.031 nan 4.420 nan 0.000 0.275 15 P C 0.289 177.572 177.300 -0.029 0.000 1.228 15 P CA -0.524 62.562 63.100 -0.023 0.000 0.786 15 P CB 1.124 32.814 31.700 -0.017 0.000 0.927 16 V N -1.444 118.450 119.914 -0.033 0.000 3.432 16 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 16 V C 0.579 176.650 176.094 -0.038 0.000 1.464 16 V CA 0.491 62.766 62.300 -0.043 0.000 1.046 16 V CB -0.256 31.529 31.823 -0.062 0.000 0.887 16 V HN 0.869 nan 8.190 nan 0.000 0.441 17 G N 0.696 109.481 108.800 -0.024 0.000 2.302 17 G HA2 0.396 4.356 3.960 -0.000 0.000 0.276 17 G HA3 0.396 4.356 3.960 -0.000 0.000 0.276 17 G C -0.438 174.461 174.900 -0.002 0.000 1.316 17 G CA 0.300 45.390 45.100 -0.016 0.000 0.988 17 G HN 1.213 nan 8.290 nan 0.000 0.479 18 T N -1.974 112.585 114.554 0.009 0.000 2.883 18 T HA 0.784 5.134 4.350 -0.000 0.000 0.296 18 T C -0.637 174.093 174.700 0.050 0.000 1.117 18 T CA -0.760 61.356 62.100 0.027 0.000 1.006 18 T CB 2.130 71.012 68.868 0.022 0.000 1.191 18 T HN 0.953 nan 8.240 nan 0.000 0.508 19 I N 1.013 121.632 120.570 0.081 0.000 2.436 19 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 19 I C -0.120 176.052 176.117 0.090 0.000 1.010 19 I CA -0.784 60.594 61.300 0.130 0.000 1.098 19 I CB 2.103 40.256 38.000 0.255 0.000 1.266 19 I HN 0.787 nan 8.210 nan 0.000 0.434 20 E N 6.555 126.796 120.200 0.069 0.000 2.174 20 E HA 0.445 4.795 4.350 -0.000 0.000 0.282 20 E C -1.655 174.923 176.600 -0.036 0.000 0.992 20 E CA -0.743 55.667 56.400 0.017 0.000 0.803 20 E CB 1.370 31.080 29.700 0.017 0.000 1.090 20 E HN 0.357 nan 8.360 nan 0.000 0.396 21 L N 3.311 124.468 121.223 -0.110 0.000 2.307 21 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 21 L C -0.264 176.498 176.870 -0.179 0.000 1.023 21 L CA -0.100 54.577 54.840 -0.272 0.000 0.810 21 L CB 1.687 43.551 42.059 -0.325 0.000 1.231 21 L HN 0.420 nan 8.230 nan 0.000 0.423 22 S N 2.126 117.716 115.700 -0.182 0.000 2.547 22 S HA 0.560 5.030 4.470 -0.000 0.000 0.281 22 S C -0.978 173.574 174.600 -0.080 0.000 1.118 22 S CA -0.643 57.502 58.200 -0.093 0.000 0.947 22 S CB 1.462 64.637 63.200 -0.041 0.000 1.053 22 S HN 0.555 nan 8.310 nan 0.000 0.482 23 Q N 3.351 123.121 119.800 -0.050 0.000 2.279 23 Q HA 0.509 4.849 4.340 -0.000 0.000 0.256 23 Q C -0.451 175.543 176.000 -0.010 0.000 0.937 23 Q CA -0.003 55.782 55.803 -0.029 0.000 0.933 23 Q CB 0.767 29.489 28.738 -0.027 0.000 1.189 23 Q HN 0.721 nan 8.270 nan 0.000 0.417 24 N N 2.231 120.935 118.700 0.007 0.000 2.509 24 N HA 0.196 4.935 4.740 -0.000 0.000 0.280 24 N C -0.033 175.455 175.510 -0.036 0.000 1.306 24 N CA -0.313 52.746 53.050 0.014 0.000 0.782 24 N CB 1.148 39.684 38.487 0.082 0.000 1.493 24 N HN 0.729 nan 8.380 nan 0.000 0.498 25 K N 0.378 120.693 120.400 -0.142 0.000 2.283 25 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 25 K C 0.440 176.812 176.600 -0.380 0.000 1.048 25 K CA 1.404 57.505 56.287 -0.311 0.000 0.948 25 K CB -0.231 31.978 32.500 -0.486 0.000 0.742 25 K HN 0.477 nan 8.250 nan 0.000 0.458 26 Y N 0.910 121.231 120.300 0.035 0.000 2.457 26 Y HA 0.286 4.836 4.550 -0.000 0.000 0.263 26 Y C 1.215 177.154 175.900 0.065 0.000 1.164 26 Y CA 0.228 58.356 58.100 0.046 0.000 1.274 26 Y CB 1.050 39.537 38.460 0.045 0.000 1.097 26 Y HN 0.395 nan 8.280 nan 0.000 0.523 27 G N -0.777 108.116 108.800 0.156 0.000 2.278 27 G HA2 0.102 4.062 3.960 -0.000 0.000 0.265 27 G HA3 0.102 4.062 3.960 -0.000 0.000 0.265 27 G C -1.841 173.125 174.900 0.111 0.000 1.329 27 G CA -0.888 44.296 45.100 0.141 0.000 1.017 27 G HN -0.181 nan 8.290 nan 0.000 0.472 28 V N 0.356 120.343 119.914 0.122 0.000 2.427 28 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 28 V C 0.409 176.542 176.094 0.064 0.000 1.034 28 V CA -0.633 61.678 62.300 0.019 0.000 0.893 28 V CB 1.344 33.127 31.823 -0.068 0.000 0.982 28 V HN 0.747 nan 8.190 nan 0.000 0.452 29 V N 5.328 125.228 119.914 -0.024 0.000 2.427 29 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 29 V C -0.594 175.472 176.094 -0.046 0.000 1.034 29 V CA -0.382 61.969 62.300 0.085 0.000 0.893 29 V CB 1.309 33.183 31.823 0.086 0.000 0.982 29 V HN 0.657 nan 8.190 nan 0.000 0.452 30 F N 2.246 122.287 119.950 0.152 0.000 2.332 30 F HA 0.437 4.964 4.527 -0.000 0.000 0.368 30 F C 0.749 176.642 175.800 0.154 0.000 1.110 30 F CA -0.434 57.678 58.000 0.186 0.000 1.087 30 F CB 1.487 40.685 39.000 0.331 0.000 1.235 30 F HN 0.332 nan 8.300 nan 0.000 0.470 31 T N 5.753 120.433 114.554 0.211 0.000 2.853 31 T HA 0.330 4.680 4.350 -0.000 0.000 0.317 31 T C -2.559 172.215 174.700 0.123 0.000 1.059 31 T CA -1.464 60.723 62.100 0.146 0.000 0.954 31 T CB 0.904 69.825 68.868 0.088 0.000 0.994 31 T HN 0.187 nan 8.240 nan 0.000 0.479 32 P HA 0.392 nan 4.420 nan 0.000 0.282 32 P C -0.640 176.675 177.300 0.024 0.000 1.259 32 P CA -0.588 62.542 63.100 0.050 0.000 0.826 32 P CB 1.283 32.961 31.700 -0.036 0.000 1.064 33 E N 1.379 121.584 120.200 0.009 0.000 3.074 33 E HA 0.317 4.667 4.350 -0.000 0.000 0.287 33 E C -1.461 175.127 176.600 -0.019 0.000 1.194 33 E CA -0.353 56.047 56.400 -0.001 0.000 0.836 33 E CB 0.077 29.783 29.700 0.010 0.000 1.468 33 E HN 0.160 nan 8.360 nan 0.000 0.383 34 L N 1.493 122.690 121.223 -0.044 0.000 2.319 34 L HA 0.927 5.267 4.340 -0.000 0.000 0.267 34 L C 0.005 176.831 176.870 -0.074 0.000 1.011 34 L CA -0.944 53.858 54.840 -0.065 0.000 0.818 34 L CB 1.408 43.405 42.059 -0.103 0.000 1.316 34 L HN 0.509 nan 8.230 nan 0.000 0.432 35 A N 0.099 122.875 122.820 -0.074 0.000 2.593 35 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 35 A C -0.749 176.789 177.584 -0.077 0.000 1.126 35 A CA -0.314 51.681 52.037 -0.071 0.000 0.695 35 A CB 1.056 20.027 19.000 -0.048 0.000 1.290 35 A HN 0.739 nan 8.150 nan 0.000 0.414 36 D N -1.212 119.146 120.400 -0.069 0.000 2.981 36 D HA -0.127 4.512 4.640 -0.000 0.000 0.223 36 D C -0.376 175.874 176.300 -0.083 0.000 1.151 36 D CA 1.456 55.417 54.000 -0.064 0.000 0.827 36 D CB -1.562 39.207 40.800 -0.053 0.000 1.101 36 D HN 0.491 nan 8.370 nan 0.000 0.426 37 L N -0.262 120.894 121.223 -0.111 0.000 2.334 37 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 37 L C 1.067 177.892 176.870 -0.076 0.000 1.018 37 L CA -0.753 54.000 54.840 -0.146 0.000 0.811 37 L CB 1.457 43.353 42.059 -0.270 0.000 1.271 37 L HN -0.227 nan 8.230 nan 0.000 0.443 38 T N 2.132 116.683 114.554 -0.005 0.000 2.916 38 T HA 0.151 4.501 4.350 -0.000 0.000 0.303 38 T C -2.313 172.466 174.700 0.131 0.000 1.025 38 T CA -0.687 61.459 62.100 0.077 0.000 1.142 38 T CB 0.596 69.547 68.868 0.139 0.000 0.947 38 T HN 0.281 nan 8.240 nan 0.000 0.544 39 P HA 0.404 nan 4.420 nan 0.000 0.268 39 P C 0.456 177.739 177.300 -0.028 0.000 1.208 39 P CA 0.551 63.631 63.100 -0.033 0.000 0.777 39 P CB 0.358 32.041 31.700 -0.029 0.000 0.875 40 G N 0.902 109.661 108.800 -0.068 0.000 2.384 40 G HA2 0.039 3.999 3.960 -0.000 0.000 0.668 40 G HA3 0.039 3.999 3.960 -0.000 0.000 0.668 40 G C -1.261 173.602 174.900 -0.061 0.000 1.280 40 G CA -0.963 44.107 45.100 -0.051 0.000 0.992 40 G HN 0.339 nan 8.290 nan 0.000 0.512 41 M N 1.480 121.044 119.600 -0.060 0.000 2.216 41 M HA 0.445 4.925 4.480 -0.000 0.000 0.356 41 M C 0.041 176.223 176.300 -0.197 0.000 1.205 41 M CA -0.145 55.151 55.300 -0.006 0.000 1.122 41 M CB 0.793 33.426 32.600 0.056 0.000 1.571 41 M HN 0.615 nan 8.290 nan 0.000 0.464 42 H N 0.321 119.390 119.070 -0.002 0.000 2.622 42 H HA 0.430 4.986 4.556 -0.000 0.000 0.363 42 H C 0.222 175.557 175.328 0.013 0.000 1.151 42 H CA -0.614 55.433 56.048 -0.001 0.000 1.184 42 H CB 1.770 31.511 29.762 -0.035 0.000 1.643 42 H HN 0.849 nan 8.280 nan 0.000 0.531 43 G N 1.367 110.248 108.800 0.134 0.000 2.398 43 G HA2 0.220 4.180 3.960 -0.000 0.000 0.246 43 G HA3 0.220 4.180 3.960 -0.000 0.000 0.246 43 G C -1.101 173.772 174.900 -0.045 0.000 1.289 43 G CA 0.115 45.202 45.100 -0.021 0.000 0.869 43 G HN 0.328 nan 8.290 nan 0.000 0.543 44 F N 2.715 122.340 119.950 -0.543 0.000 2.612 44 F HA 0.534 5.061 4.527 -0.000 0.000 0.332 44 F C -0.496 175.016 175.800 -0.481 0.000 1.167 44 F CA -1.171 56.592 58.000 -0.395 0.000 0.970 44 F CB 1.140 40.033 39.000 -0.179 0.000 1.234 44 F HN 0.662 nan 8.300 nan 0.000 0.453 45 H N 4.746 123.713 119.070 -0.172 0.000 3.008 45 H HA 0.608 5.164 4.556 -0.000 0.000 0.354 45 H C -1.062 174.129 175.328 -0.228 0.000 1.252 45 H CA -1.203 54.665 56.048 -0.299 0.000 1.117 45 H CB 2.006 31.518 29.762 -0.417 0.000 1.857 45 H HN 0.239 nan 8.280 nan 0.000 0.547 46 I N 2.266 122.786 120.570 -0.083 0.000 2.331 46 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 46 I C 0.280 176.449 176.117 0.088 0.000 0.998 46 I CA -0.010 61.285 61.300 -0.009 0.000 1.267 46 I CB 0.483 38.443 38.000 -0.067 0.000 1.386 46 I HN 0.575 nan 8.210 nan 0.000 0.476 47 H N 4.672 123.760 119.070 0.030 0.000 2.525 47 H HA 0.248 4.804 4.556 -0.000 0.000 0.340 47 H C 0.491 175.905 175.328 0.144 0.000 1.168 47 H CA -0.579 55.530 56.048 0.103 0.000 1.247 47 H CB 2.098 31.929 29.762 0.115 0.000 1.568 47 H HN 0.513 nan 8.280 nan 0.000 0.536 48 Q N 0.816 120.766 119.800 0.251 0.000 2.014 48 Q HA -0.120 4.220 4.340 -0.000 0.000 0.207 48 Q C 0.014 176.202 176.000 0.314 0.000 0.993 48 Q CA 1.068 57.049 55.803 0.298 0.000 0.850 48 Q CB -0.002 28.852 28.738 0.193 0.000 0.916 48 Q HN 0.467 nan 8.270 nan 0.000 0.417 49 N N 0.439 119.256 118.700 0.195 0.000 2.524 49 N HA 0.165 4.905 4.740 -0.000 0.000 0.283 49 N C -0.068 175.478 175.510 0.061 0.000 1.142 49 N CA 0.163 53.275 53.050 0.105 0.000 0.984 49 N CB 1.010 39.544 38.487 0.078 0.000 1.155 49 N HN 0.246 nan 8.380 nan 0.000 0.467 50 G N -0.245 108.548 108.800 -0.012 0.000 3.316 50 G HA2 0.233 4.193 3.960 -0.000 0.000 0.255 50 G HA3 0.233 4.193 3.960 -0.000 0.000 0.255 50 G C -0.086 174.805 174.900 -0.016 0.000 0.880 50 G CA -0.042 45.036 45.100 -0.036 0.000 1.956 50 G HN 0.407 nan 8.290 nan 0.000 0.634 51 S N -0.752 114.949 115.700 0.001 0.000 2.533 51 S HA 0.322 4.792 4.470 -0.000 0.000 0.271 51 S C 0.135 174.726 174.600 -0.014 0.000 1.143 51 S CA -0.568 57.629 58.200 -0.006 0.000 0.891 51 S CB 1.056 64.256 63.200 -0.001 0.000 1.105 51 S HN 0.178 nan 8.310 nan 0.000 0.468 52 c N 3.415 122.001 118.600 -0.023 0.000 2.974 52 c HA 0.653 5.222 4.570 -0.000 0.000 0.282 52 c C 1.436 175.505 174.090 -0.035 0.000 1.292 52 c CA 0.092 56.397 56.329 -0.039 0.000 1.710 52 c CB -1.586 40.899 42.510 -0.042 0.000 2.036 52 c HN 0.880 nan 8.230 nan 0.000 0.629 53 A N 1.637 124.444 122.820 -0.022 0.000 2.366 53 A HA 0.527 4.847 4.320 -0.000 0.000 0.250 53 A C 0.789 178.362 177.584 -0.017 0.000 1.099 53 A CA 0.351 52.377 52.037 -0.018 0.000 0.794 53 A CB 0.200 19.194 19.000 -0.010 0.000 1.056 53 A HN 0.604 nan 8.150 nan 0.000 0.499 54 S N -0.147 115.544 115.700 -0.014 0.000 2.686 54 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 54 S C 0.213 174.811 174.600 -0.002 0.000 1.194 54 S CA 0.145 58.339 58.200 -0.011 0.000 0.990 54 S CB 0.930 64.123 63.200 -0.011 0.000 1.029 54 S HN 1.957 nan 8.310 nan 0.000 0.560 55 S N -0.683 115.018 115.700 0.002 0.000 2.720 55 S HA 0.754 5.224 4.470 -0.000 0.000 0.287 55 S C -1.503 173.100 174.600 0.006 0.000 1.168 55 S CA -0.895 57.309 58.200 0.006 0.000 0.832 55 S CB 1.183 64.390 63.200 0.013 0.000 1.166 55 S HN 1.031 nan 8.310 nan 0.000 0.493 56 E N -0.117 120.087 120.200 0.007 0.000 2.288 56 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 56 E C -1.444 175.160 176.600 0.007 0.000 0.885 56 E CA -0.952 55.452 56.400 0.006 0.000 0.767 56 E CB 1.481 31.183 29.700 0.004 0.000 1.220 56 E HN 0.812 nan 8.360 nan 0.000 0.427 57 K N 1.338 121.742 120.400 0.007 0.000 2.535 57 K HA 0.475 4.795 4.320 -0.000 0.000 0.250 57 K C -1.129 175.474 176.600 0.005 0.000 0.948 57 K CA -0.832 55.459 56.287 0.007 0.000 0.796 57 K CB 1.444 33.949 32.500 0.008 0.000 1.216 57 K HN 0.575 nan 8.250 nan 0.000 0.432 58 D N 2.082 122.485 120.400 0.004 0.000 2.751 58 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 58 D C 0.944 177.245 176.300 0.003 0.000 1.149 58 D CA 2.143 56.145 54.000 0.003 0.000 0.682 58 D CB -0.958 39.844 40.800 0.003 0.000 1.068 58 D HN 1.178 nan 8.370 nan 0.000 0.429 59 G N -0.827 107.975 108.800 0.003 0.000 2.189 59 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 59 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 59 G C 0.266 175.167 174.900 0.002 0.000 0.975 59 G CA 0.796 45.898 45.100 0.002 0.000 0.644 59 G HN 0.434 nan 8.290 nan 0.000 0.537 60 K N 0.300 120.702 120.400 0.003 0.000 2.118 60 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 60 K C 0.281 176.883 176.600 0.003 0.000 0.991 60 K CA -0.749 55.540 56.287 0.003 0.000 0.916 60 K CB 2.346 34.849 32.500 0.004 0.000 1.041 60 K HN 0.069 nan 8.250 nan 0.000 0.455 61 V N 2.138 122.053 119.914 0.002 0.000 2.546 61 V HA 0.162 4.282 4.120 -0.000 0.000 0.284 61 V C -0.028 176.067 176.094 0.002 0.000 1.050 61 V CA -0.788 61.513 62.300 0.001 0.000 0.981 61 V CB 1.567 33.389 31.823 -0.002 0.000 0.990 61 V HN 0.396 nan 8.190 nan 0.000 0.474 62 V N 6.242 126.157 119.914 0.002 0.000 2.304 62 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 62 V C -0.125 175.967 176.094 -0.004 0.000 1.018 62 V CA -0.708 61.595 62.300 0.004 0.000 0.814 62 V CB 1.229 33.059 31.823 0.012 0.000 1.021 62 V HN 0.556 nan 8.190 nan 0.000 0.440 63 L N 4.470 125.687 121.223 -0.011 0.000 2.559 63 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 63 L C 1.490 178.336 176.870 -0.040 0.000 1.205 63 L CA 1.813 56.639 54.840 -0.025 0.000 0.907 63 L CB -0.037 42.004 42.059 -0.029 0.000 1.153 63 L HN 0.967 nan 8.230 nan 0.000 0.490 64 G N 2.767 111.539 108.800 -0.048 0.000 2.184 64 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 64 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 64 G C 1.080 175.951 174.900 -0.049 0.000 0.975 64 G CA 0.764 45.820 45.100 -0.073 0.000 0.642 64 G HN 1.062 nan 8.290 nan 0.000 0.536 65 G N 0.623 109.412 108.800 -0.017 0.000 2.485 65 G HA2 0.150 4.109 3.960 -0.000 0.000 0.221 65 G HA3 0.150 4.109 3.960 -0.000 0.000 0.221 65 G C 1.867 176.782 174.900 0.025 0.000 1.115 65 G CA 2.243 47.350 45.100 0.013 0.000 0.751 65 G HN 1.665 nan 8.290 nan 0.000 0.567 66 A N 0.716 123.543 122.820 0.012 0.000 2.172 66 A HA 0.416 4.736 4.320 -0.000 0.000 0.216 66 A C 2.572 180.180 177.584 0.040 0.000 1.154 66 A CA 1.635 53.685 52.037 0.022 0.000 0.701 66 A CB -0.352 18.655 19.000 0.010 0.000 0.789 66 A HN 0.704 nan 8.150 nan 0.000 0.465 67 A N -1.096 121.746 122.820 0.037 0.000 2.209 67 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 67 A C 1.672 179.363 177.584 0.177 0.000 1.158 67 A CA 1.362 53.447 52.037 0.080 0.000 0.742 67 A CB -1.135 17.868 19.000 0.004 0.000 0.790 67 A HN 2.020 nan 8.150 nan 0.000 0.472 68 G N -1.861 107.034 108.800 0.157 0.000 2.645 68 G HA2 0.163 4.123 3.960 -0.000 0.000 0.239 68 G HA3 0.163 4.123 3.960 -0.000 0.000 0.239 68 G C 0.591 175.649 174.900 0.264 0.000 1.331 68 G CA -0.215 44.982 45.100 0.161 0.000 0.890 68 G HN 1.384 nan 8.290 nan 0.000 0.572 69 G N -1.987 106.871 108.800 0.096 0.000 2.510 69 G HA2 0.572 4.532 3.960 -0.000 0.000 0.280 69 G HA3 0.572 4.532 3.960 -0.000 0.000 0.280 69 G C 0.077 174.813 174.900 -0.274 0.000 1.386 69 G CA -0.028 45.021 45.100 -0.084 0.000 1.047 69 G HN 0.904 nan 8.290 nan 0.000 0.527 70 H N -1.164 117.493 119.070 -0.688 0.000 2.732 70 H HA 0.048 4.604 4.556 0.000 0.000 0.351 70 H C -0.511 174.575 175.328 -0.403 0.000 1.090 70 H CA -0.574 55.035 56.048 -0.731 0.000 1.431 70 H CB 0.907 30.103 29.762 -0.943 0.000 1.447 70 H HN 0.372 nan 8.280 nan 0.000 0.582 71 Y N 2.861 123.027 120.300 -0.224 0.000 2.729 71 Y HA -0.077 4.473 4.550 -0.000 0.000 0.331 71 Y C -0.195 175.610 175.900 -0.158 0.000 1.208 71 Y CA -0.145 57.837 58.100 -0.197 0.000 1.521 71 Y CB 0.026 38.328 38.460 -0.263 0.000 1.233 71 Y HN 0.611 nan 8.280 nan 0.000 0.539 72 D N 8.492 128.620 120.400 -0.454 0.000 2.978 72 D HA 0.239 4.879 4.640 -0.000 0.000 0.268 72 D C -2.197 173.764 176.300 -0.566 0.000 1.252 72 D CA -1.382 52.373 54.000 -0.410 0.000 0.771 72 D CB 0.696 41.422 40.800 -0.123 0.000 1.361 72 D HN 0.329 nan 8.370 nan 0.000 0.558 73 P HA -0.093 nan 4.420 nan 0.000 0.222 73 P C 0.511 177.525 177.300 -0.476 0.000 1.147 73 P CA 0.862 63.629 63.100 -0.555 0.000 0.790 73 P CB 0.412 31.847 31.700 -0.441 0.000 0.780 74 E N -1.423 118.562 120.200 -0.358 0.000 2.463 74 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 74 E C -0.278 176.283 176.600 -0.065 0.000 1.041 74 E CA -0.231 56.084 56.400 -0.142 0.000 0.879 74 E CB -0.372 29.278 29.700 -0.085 0.000 0.997 74 E HN 0.413 nan 8.360 nan 0.000 0.478 75 H N 0.071 119.110 119.070 -0.052 0.000 2.692 75 H HA -0.137 4.419 4.556 -0.000 0.000 0.316 75 H C 1.331 176.649 175.328 -0.018 0.000 1.176 75 H CA 1.149 57.183 56.048 -0.023 0.000 1.142 75 H CB -2.125 27.627 29.762 -0.018 0.000 1.475 75 H HN 0.379 nan 8.280 nan 0.000 0.423 76 T N -2.944 111.618 114.554 0.012 0.000 2.985 76 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 76 T C 1.217 175.909 174.700 -0.014 0.000 1.076 76 T CA 0.678 62.769 62.100 -0.016 0.000 1.135 76 T CB 0.217 69.036 68.868 -0.082 0.000 0.890 76 T HN 0.547 nan 8.240 nan 0.000 0.480 77 N N 1.975 120.698 118.700 0.038 0.000 2.725 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 77 N C -0.642 174.846 175.510 -0.037 0.000 1.103 77 N CA 1.432 54.517 53.050 0.059 0.000 0.707 77 N CB -1.186 37.328 38.487 0.045 0.000 1.043 77 N HN 0.839 nan 8.380 nan 0.000 0.553 78 K N -1.253 118.982 120.400 -0.276 0.000 2.523 78 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 78 K C -1.012 175.074 176.600 -0.857 0.000 0.932 78 K CA -0.869 55.182 56.287 -0.393 0.000 0.812 78 K CB 1.950 34.325 32.500 -0.208 0.000 1.326 78 K HN 0.053 nan 8.250 nan 0.000 0.433 79 H N 0.078 118.783 119.070 -0.608 0.000 2.525 79 H HA 0.623 5.178 4.556 -0.000 0.000 0.339 79 H C -0.098 175.050 175.328 -0.299 0.000 1.109 79 H CA 1.097 56.874 56.048 -0.451 0.000 1.352 79 H CB 1.537 31.183 29.762 -0.192 0.000 1.461 79 H HN 0.910 nan 8.280 nan 0.000 0.533 80 G N 2.723 111.032 108.800 -0.818 0.000 2.793 80 G HA2 0.246 4.206 3.960 -0.000 0.000 0.248 80 G HA3 0.246 4.206 3.960 -0.000 0.000 0.248 80 G C -1.397 173.086 174.900 -0.694 0.000 1.198 80 G CA -0.775 43.966 45.100 -0.598 0.000 0.865 80 G HN 0.444 nan 8.290 nan 0.000 0.534 81 F N 0.579 120.216 119.950 -0.522 0.000 2.380 81 F HA 0.465 4.992 4.527 -0.000 0.000 0.321 81 F C -1.322 173.938 175.800 -0.901 0.000 1.103 81 F CA -1.813 55.572 58.000 -1.025 0.000 1.067 81 F CB 1.918 40.097 39.000 -1.368 0.000 1.265 81 F HN 0.107 nan 8.300 nan 0.000 0.517 82 P HA -0.070 nan 4.420 nan 0.000 0.233 82 P C -0.154 177.046 177.300 -0.167 0.000 1.167 82 P CA 0.976 63.829 63.100 -0.411 0.000 0.770 82 P CB -0.121 31.413 31.700 -0.277 0.000 0.837 83 W N -0.650 120.664 121.300 0.024 0.000 2.771 83 W HA 0.415 5.075 4.660 0.000 0.000 0.412 83 W C -0.587 175.926 176.519 -0.010 0.000 0.965 83 W CA -0.586 56.756 57.345 -0.005 0.000 2.045 83 W CB -1.326 28.104 29.460 -0.051 0.000 1.176 83 W HN -0.256 nan 8.180 nan 0.000 0.634 84 T N -2.714 111.857 114.554 0.029 0.000 2.863 84 T HA 0.285 4.635 4.350 -0.000 0.000 0.285 84 T C 0.209 174.910 174.700 0.002 0.000 1.009 84 T CA -0.524 61.607 62.100 0.052 0.000 0.989 84 T CB 2.573 71.480 68.868 0.064 0.000 1.004 84 T HN -0.092 nan 8.240 nan 0.000 0.455 85 D N 0.573 120.980 120.400 0.012 0.000 2.305 85 D HA 0.002 4.642 4.640 -0.000 0.000 0.206 85 D C 0.821 177.100 176.300 -0.036 0.000 0.974 85 D CA 0.490 54.484 54.000 -0.009 0.000 0.871 85 D CB 0.069 40.873 40.800 0.006 0.000 0.947 85 D HN 0.656 nan 8.370 nan 0.000 0.516 86 D N 0.716 121.094 120.400 -0.036 0.000 2.494 86 D HA 0.009 4.649 4.640 -0.000 0.000 0.249 86 D C -0.451 175.786 176.300 -0.106 0.000 1.223 86 D CA -0.030 53.938 54.000 -0.053 0.000 0.865 86 D CB -0.619 40.161 40.800 -0.033 0.000 0.974 86 D HN 0.347 nan 8.370 nan 0.000 0.491 87 N N -2.965 115.652 118.700 -0.138 0.000 3.039 87 N HA 0.200 4.940 4.740 -0.000 0.000 0.257 87 N C -1.033 174.358 175.510 -0.199 0.000 1.497 87 N CA -0.932 51.969 53.050 -0.248 0.000 0.861 87 N CB 0.321 38.625 38.487 -0.304 0.000 1.479 87 N HN -0.082 nan 8.380 nan 0.000 0.547 88 H N -0.086 118.916 119.070 -0.114 0.000 3.192 88 H HA -0.019 4.537 4.556 -0.001 0.000 0.295 88 H C 0.672 175.916 175.328 -0.140 0.000 0.943 88 H CA 0.173 56.151 56.048 -0.117 0.000 1.416 88 H CB 0.777 30.537 29.762 -0.003 0.000 1.434 88 H HN 0.524 nan 8.280 nan 0.000 0.565 89 K N 3.100 123.454 120.400 -0.077 0.000 2.280 89 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 89 K C 2.058 178.687 176.600 0.049 0.000 1.047 89 K CA 0.887 57.134 56.287 -0.068 0.000 0.942 89 K CB 0.018 32.400 32.500 -0.196 0.000 0.739 89 K HN 0.843 nan 8.250 nan 0.000 0.457 90 G N 0.555 109.405 108.800 0.083 0.000 2.956 90 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.207 90 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.207 90 G C -0.384 174.489 174.900 -0.045 0.000 1.162 90 G CA -0.129 45.023 45.100 0.088 0.000 0.796 90 G HN 0.191 nan 8.290 nan 0.000 0.527 91 D N 1.162 121.544 120.400 -0.030 0.000 2.344 91 D HA 0.273 4.912 4.640 -0.000 0.000 0.253 91 D C 0.592 176.869 176.300 -0.038 0.000 1.255 91 D CA 0.249 54.231 54.000 -0.031 0.000 0.894 91 D CB 1.238 41.945 40.800 -0.156 0.000 1.067 91 D HN 0.133 nan 8.370 nan 0.000 0.492 92 L N 3.172 124.383 121.223 -0.020 0.000 2.387 92 L HA 0.449 4.788 4.340 -0.000 0.000 0.266 92 L C -2.088 174.863 176.870 0.135 0.000 1.059 92 L CA -2.203 52.587 54.840 -0.083 0.000 0.801 92 L CB 0.672 42.457 42.059 -0.456 0.000 1.223 92 L HN 0.023 nan 8.230 nan 0.000 0.456 93 P HA 0.055 nan 4.420 nan 0.000 0.269 93 P C -0.693 176.809 177.300 0.336 0.000 1.209 93 P CA -0.291 62.984 63.100 0.291 0.000 0.776 93 P CB 0.491 32.369 31.700 0.297 0.000 0.876 94 A N 2.731 125.738 122.820 0.312 0.000 2.483 94 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 94 A C -0.179 177.498 177.584 0.156 0.000 1.070 94 A CA 0.032 52.195 52.037 0.210 0.000 0.770 94 A CB -0.555 18.539 19.000 0.156 0.000 1.008 94 A HN 0.580 nan 8.150 nan 0.000 0.497 95 L N 2.737 123.983 121.223 0.038 0.000 2.275 95 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 95 L C -0.491 176.410 176.870 0.052 0.000 1.046 95 L CA -0.328 54.438 54.840 -0.124 0.000 0.805 95 L CB 0.685 42.427 42.059 -0.529 0.000 1.193 95 L HN 0.594 nan 8.230 nan 0.000 0.426 96 F N 6.182 126.113 119.950 -0.032 0.000 2.410 96 F HA 0.630 5.157 4.527 -0.000 0.000 0.348 96 F C -0.819 174.989 175.800 0.012 0.000 1.106 96 F CA -0.449 57.559 58.000 0.014 0.000 1.163 96 F CB 0.996 40.006 39.000 0.018 0.000 1.129 96 F HN 0.188 nan 8.300 nan 0.000 0.516 97 V N 6.359 125.701 119.914 -0.954 0.000 2.444 97 V HA 0.327 4.447 4.120 -0.000 0.000 0.294 97 V C -0.116 175.302 176.094 -1.127 0.000 1.022 97 V CA -0.607 61.208 62.300 -0.808 0.000 0.850 97 V CB 1.283 32.941 31.823 -0.274 0.000 0.992 97 V HN 0.997 nan 8.190 nan 0.000 0.426 98 S N 4.390 119.528 115.700 -0.937 0.000 2.617 98 S HA 0.447 4.917 4.470 -0.000 0.000 0.259 98 S C 1.582 176.091 174.600 -0.151 0.000 1.301 98 S CA 0.241 58.207 58.200 -0.389 0.000 0.984 98 S CB 1.247 64.422 63.200 -0.041 0.000 0.954 98 S HN 1.197 nan 8.310 nan 0.000 0.572 99 A N 1.403 124.218 122.820 -0.008 0.000 2.024 99 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 99 A C 1.835 179.410 177.584 -0.015 0.000 1.164 99 A CA 1.675 53.714 52.037 0.004 0.000 0.643 99 A CB -1.139 17.884 19.000 0.038 0.000 0.806 99 A HN 0.961 nan 8.150 nan 0.000 0.451 100 N N -1.225 117.461 118.700 -0.022 0.000 2.268 100 N HA 0.236 4.976 4.740 -0.000 0.000 0.204 100 N C 0.890 176.372 175.510 -0.047 0.000 1.124 100 N CA 0.887 53.922 53.050 -0.024 0.000 0.838 100 N CB -0.318 38.163 38.487 -0.010 0.000 0.994 100 N HN 0.753 nan 8.380 nan 0.000 0.489 101 G N -0.074 108.681 108.800 -0.076 0.000 2.143 101 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.248 101 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.248 101 G C -0.690 174.141 174.900 -0.116 0.000 0.991 101 G CA 0.160 45.203 45.100 -0.094 0.000 0.689 101 G HN 0.285 nan 8.290 nan 0.000 0.522 102 L N 0.621 121.769 121.223 -0.125 0.000 2.309 102 L HA 0.828 5.168 4.340 -0.000 0.000 0.282 102 L C 0.542 177.311 176.870 -0.168 0.000 1.036 102 L CA -0.378 54.395 54.840 -0.112 0.000 0.806 102 L CB 1.791 43.816 42.059 -0.056 0.000 1.220 102 L HN 0.559 nan 8.230 nan 0.000 0.429 103 A N 1.076 123.814 122.820 -0.137 0.000 2.285 103 A HA 0.630 4.950 4.320 -0.000 0.000 0.310 103 A C 0.364 177.921 177.584 -0.046 0.000 1.266 103 A CA 0.136 52.092 52.037 -0.135 0.000 0.832 103 A CB 0.387 19.278 19.000 -0.182 0.000 1.163 103 A HN 0.829 nan 8.150 nan 0.000 0.499 104 T N -1.417 113.152 114.554 0.025 0.000 3.130 104 T HA 0.166 4.515 4.350 -0.000 0.000 0.288 104 T C 0.144 174.896 174.700 0.088 0.000 0.936 104 T CA -0.136 61.994 62.100 0.051 0.000 0.897 104 T CB -0.575 68.325 68.868 0.054 0.000 1.178 104 T HN 0.483 nan 8.240 nan 0.000 0.543 105 N N 4.063 122.841 118.700 0.131 0.000 2.422 105 N HA 0.399 5.139 4.740 -0.000 0.000 0.264 105 N C -2.679 172.902 175.510 0.118 0.000 1.063 105 N CA -1.610 51.521 53.050 0.136 0.000 0.959 105 N CB 0.987 39.590 38.487 0.194 0.000 1.087 105 N HN 0.137 nan 8.380 nan 0.000 0.483 106 P HA 0.150 nan 4.420 nan 0.000 0.277 106 P C -0.957 176.449 177.300 0.178 0.000 1.240 106 P CA -0.486 62.706 63.100 0.153 0.000 0.798 106 P CB 1.047 32.826 31.700 0.132 0.000 0.979 107 V N 0.151 120.218 119.914 0.254 0.000 3.007 107 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 107 V C -1.050 175.255 176.094 0.351 0.000 1.120 107 V CA -1.228 61.238 62.300 0.276 0.000 0.980 107 V CB 1.893 33.886 31.823 0.283 0.000 1.033 107 V HN 0.389 nan 8.190 nan 0.000 0.429 108 L N 3.480 124.884 121.223 0.302 0.000 2.317 108 L HA 0.949 5.289 4.340 -0.000 0.000 0.281 108 L C 0.221 177.285 176.870 0.323 0.000 1.024 108 L CA -0.185 54.841 54.840 0.310 0.000 0.810 108 L CB 1.488 43.682 42.059 0.224 0.000 1.240 108 L HN 1.172 nan 8.230 nan 0.000 0.427 109 A N 6.647 129.681 122.820 0.358 0.000 2.399 109 A HA 0.628 4.948 4.320 -0.000 0.000 0.327 109 A C -2.067 175.666 177.584 0.247 0.000 1.367 109 A CA -1.165 51.045 52.037 0.289 0.000 0.842 109 A CB 0.250 19.456 19.000 0.345 0.000 1.142 109 A HN 0.683 nan 8.150 nan 0.000 0.495 110 P HA -0.068 nan 4.420 nan 0.000 0.229 110 P C 0.886 178.281 177.300 0.159 0.000 1.160 110 P CA 0.772 63.992 63.100 0.201 0.000 0.777 110 P CB 0.271 32.098 31.700 0.212 0.000 0.814 111 R N -1.125 119.461 120.500 0.144 0.000 2.300 111 R HA 0.261 4.601 4.340 -0.000 0.000 0.199 111 R C 0.955 177.321 176.300 0.111 0.000 0.920 111 R CA -0.004 56.161 56.100 0.109 0.000 1.046 111 R CB -0.092 30.256 30.300 0.080 0.000 0.984 111 R HN 0.231 nan 8.270 nan 0.000 0.493 112 L N 0.174 121.480 121.223 0.139 0.000 2.358 112 L HA 0.379 4.719 4.340 -0.000 0.000 0.268 112 L C 0.373 177.307 176.870 0.106 0.000 1.032 112 L CA -0.750 54.175 54.840 0.142 0.000 0.805 112 L CB 1.839 44.012 42.059 0.190 0.000 1.253 112 L HN 0.017 nan 8.230 nan 0.000 0.452 113 T N -1.706 112.901 114.554 0.088 0.000 2.887 113 T HA 0.306 4.655 4.350 -0.000 0.000 0.288 113 T C 0.517 175.235 174.700 0.030 0.000 1.021 113 T CA -0.753 61.378 62.100 0.052 0.000 1.000 113 T CB 1.715 70.612 68.868 0.048 0.000 1.034 113 T HN 0.366 nan 8.240 nan 0.000 0.467 114 L N 2.063 123.285 121.223 -0.002 0.000 2.046 114 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 114 L C 2.488 179.355 176.870 -0.006 0.000 1.077 114 L CA 1.845 56.668 54.840 -0.028 0.000 0.747 114 L CB -1.014 41.018 42.059 -0.045 0.000 0.896 114 L HN 0.829 nan 8.230 nan 0.000 0.432 115 K N -0.145 120.260 120.400 0.009 0.000 2.034 115 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 115 K C 1.824 178.446 176.600 0.037 0.000 1.051 115 K CA 2.152 58.451 56.287 0.019 0.000 0.931 115 K CB -0.416 32.099 32.500 0.026 0.000 0.715 115 K HN 0.651 nan 8.250 nan 0.000 0.446 116 E N 1.362 121.596 120.200 0.057 0.000 2.338 116 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 116 E C 1.735 178.366 176.600 0.051 0.000 1.007 116 E CA 0.701 57.154 56.400 0.089 0.000 0.849 116 E CB -0.275 29.510 29.700 0.141 0.000 0.774 116 E HN 0.294 nan 8.360 nan 0.000 0.506 117 L N 1.088 122.322 121.223 0.019 0.000 2.217 117 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 117 L C 0.930 177.872 176.870 0.121 0.000 1.107 117 L CA 0.423 55.281 54.840 0.029 0.000 0.783 117 L CB -0.487 41.574 42.059 0.003 0.000 0.919 117 L HN 0.026 nan 8.230 nan 0.000 0.442 118 K N 1.276 121.699 120.400 0.039 0.000 2.489 118 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 118 K C 1.082 177.579 176.600 -0.172 0.000 1.000 118 K CA 0.863 57.129 56.287 -0.035 0.000 1.012 118 K CB 0.064 32.543 32.500 -0.034 0.000 0.903 118 K HN 0.272 nan 8.250 nan 0.000 0.485 119 G N 1.851 110.533 108.800 -0.197 0.000 2.159 119 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 119 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 119 G C -0.030 174.572 174.900 -0.497 0.000 0.977 119 G CA 0.082 44.987 45.100 -0.324 0.000 0.652 119 G HN 0.764 nan 8.290 nan 0.000 0.531 120 H N -0.315 118.705 119.070 -0.083 0.000 2.754 120 H HA 0.786 5.342 4.556 -0.000 0.000 0.352 120 H C 0.359 175.663 175.328 -0.040 0.000 1.213 120 H CA 0.002 56.001 56.048 -0.081 0.000 1.244 120 H CB 1.822 31.458 29.762 -0.209 0.000 1.843 120 H HN 0.545 nan 8.280 nan 0.000 0.587 121 A N 1.248 124.145 122.820 0.128 0.000 2.325 121 A HA 0.538 4.857 4.320 -0.000 0.000 0.333 121 A C -0.157 177.466 177.584 0.065 0.000 1.155 121 A CA -0.669 51.410 52.037 0.068 0.000 0.814 121 A CB 0.448 19.471 19.000 0.038 0.000 1.206 121 A HN 0.537 nan 8.150 nan 0.000 0.482 122 I N 1.870 122.458 120.570 0.031 0.000 2.331 122 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 122 I C -0.254 175.850 176.117 -0.022 0.000 0.998 122 I CA -0.172 61.125 61.300 -0.005 0.000 1.267 122 I CB 1.548 39.583 38.000 0.059 0.000 1.386 122 I HN 0.675 nan 8.210 nan 0.000 0.476 123 M N 7.591 127.160 119.600 -0.051 0.000 2.464 123 M HA 0.589 5.069 4.480 -0.000 0.000 0.308 123 M C -1.322 174.969 176.300 -0.015 0.000 1.127 123 M CA -0.171 55.056 55.300 -0.122 0.000 0.913 123 M CB 2.105 34.501 32.600 -0.341 0.000 1.689 123 M HN 0.345 nan 8.290 nan 0.000 0.445 124 I N 3.996 124.521 120.570 -0.075 0.000 2.433 124 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 124 I C -0.454 175.570 176.117 -0.154 0.000 1.001 124 I CA -0.779 60.521 61.300 0.000 0.000 1.119 124 I CB 1.557 39.522 38.000 -0.059 0.000 1.289 124 I HN 0.607 nan 8.210 nan 0.000 0.438 125 H N 3.431 122.530 119.070 0.049 0.000 2.595 125 H HA 0.384 4.940 4.556 -0.000 0.000 0.346 125 H C 0.610 176.058 175.328 0.199 0.000 1.181 125 H CA -0.545 55.560 56.048 0.094 0.000 1.242 125 H CB 2.058 31.884 29.762 0.107 0.000 1.652 125 H HN 0.732 nan 8.280 nan 0.000 0.548 126 A N 2.133 125.116 122.820 0.272 0.000 1.897 126 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 126 A C 1.488 179.152 177.584 0.134 0.000 1.181 126 A CA 1.286 53.455 52.037 0.221 0.000 0.620 126 A CB -0.682 18.390 19.000 0.121 0.000 0.821 126 A HN 0.691 nan 8.150 nan 0.000 0.443 127 G N -1.782 107.081 108.800 0.105 0.000 2.525 127 G HA2 0.471 4.430 3.960 -0.000 0.000 0.287 127 G HA3 0.471 4.430 3.960 -0.000 0.000 0.287 127 G C 0.528 175.410 174.900 -0.031 0.000 1.350 127 G CA -0.038 45.064 45.100 0.004 0.000 1.039 127 G HN 0.612 nan 8.290 nan 0.000 0.513 128 G N -1.784 106.980 108.800 -0.061 0.000 2.630 128 G HA2 0.464 4.424 3.960 -0.000 0.000 0.223 128 G HA3 0.464 4.424 3.960 -0.000 0.000 0.223 128 G C -1.221 173.648 174.900 -0.051 0.000 1.434 128 G CA -0.089 44.974 45.100 -0.061 0.000 1.057 128 G HN 0.553 nan 8.290 nan 0.000 0.570 129 D N -0.776 119.574 120.400 -0.083 0.000 2.613 129 D HA 0.106 4.745 4.640 -0.000 0.000 0.230 129 D C 0.047 176.175 176.300 -0.286 0.000 1.365 129 D CA -0.624 53.281 54.000 -0.160 0.000 0.976 129 D CB 0.866 41.564 40.800 -0.170 0.000 1.415 129 D HN 0.276 nan 8.370 nan 0.000 0.589 130 N N 2.842 121.420 118.700 -0.203 0.000 2.314 130 N HA -0.058 4.682 4.740 -0.000 0.000 0.200 130 N C -0.164 175.205 175.510 -0.234 0.000 1.135 130 N CA 0.065 53.030 53.050 -0.141 0.000 0.835 130 N CB -0.312 38.151 38.487 -0.040 0.000 0.989 130 N HN 0.475 nan 8.380 nan 0.000 0.478 131 H N -1.213 117.741 119.070 -0.194 0.000 2.770 131 H HA -0.154 4.402 4.556 -0.000 0.000 0.309 131 H C -0.685 174.327 175.328 -0.526 0.000 1.206 131 H CA 1.098 56.797 56.048 -0.581 0.000 1.147 131 H CB -1.923 26.972 29.762 -1.445 0.000 1.422 131 H HN 0.507 nan 8.280 nan 0.000 0.420 132 S N -1.075 114.594 115.700 -0.052 0.000 2.588 132 S HA 0.273 4.743 4.470 -0.000 0.000 0.269 132 S C 0.227 174.849 174.600 0.036 0.000 1.157 132 S CA -0.639 57.534 58.200 -0.045 0.000 0.824 132 S CB 1.714 64.881 63.200 -0.056 0.000 1.126 132 S HN 0.150 nan 8.310 nan 0.000 0.464 133 D N 1.434 121.831 120.400 -0.005 0.000 2.339 133 D HA 0.221 4.861 4.640 -0.000 0.000 0.217 133 D C -0.175 176.104 176.300 -0.035 0.000 1.050 133 D CA 0.655 54.636 54.000 -0.031 0.000 0.856 133 D CB 0.209 40.986 40.800 -0.038 0.000 0.922 133 D HN 0.453 nan 8.370 nan 0.000 0.518 134 M N 0.857 120.443 119.600 -0.024 0.000 2.311 134 M HA 0.238 4.718 4.480 -0.000 0.000 0.325 134 M C -1.905 174.386 176.300 -0.014 0.000 1.061 134 M CA -1.800 53.491 55.300 -0.016 0.000 0.957 134 M CB 2.805 35.402 32.600 -0.004 0.000 1.646 134 M HN -0.339 nan 8.290 nan 0.000 0.434 135 P HA 0.116 nan 4.420 nan 0.000 0.245 135 P C -0.546 176.739 177.300 -0.026 0.000 1.206 135 P CA 0.603 63.694 63.100 -0.016 0.000 0.781 135 P CB 0.327 32.021 31.700 -0.010 0.000 0.994 136 K N 0.184 120.561 120.400 -0.038 0.000 2.324 136 K HA 0.608 4.927 4.320 -0.000 0.000 0.253 136 K C -0.256 176.297 176.600 -0.078 0.000 0.932 136 K CA -0.674 55.581 56.287 -0.053 0.000 0.799 136 K CB 1.855 34.323 32.500 -0.055 0.000 1.154 136 K HN -0.123 nan 8.250 nan 0.000 0.425 137 A N 2.742 125.512 122.820 -0.084 0.000 2.555 137 A HA 0.098 4.418 4.320 -0.000 0.000 0.233 137 A C 0.387 177.846 177.584 -0.208 0.000 1.060 137 A CA 0.243 52.211 52.037 -0.116 0.000 0.759 137 A CB -0.608 18.331 19.000 -0.102 0.000 0.995 137 A HN 0.965 nan 8.150 nan 0.000 0.506 138 L N 0.464 121.502 121.223 -0.309 0.000 3.839 138 L HA -0.325 4.015 4.340 -0.000 0.000 0.416 138 L C 1.389 177.784 176.870 -0.791 0.000 1.195 138 L CA 0.668 55.096 54.840 -0.687 0.000 0.946 138 L CB -2.297 39.372 42.059 -0.649 0.000 1.891 138 L HN 2.084 nan 8.230 nan 0.000 0.963 139 G N -1.705 106.854 108.800 -0.402 0.000 2.162 139 G HA2 0.013 3.973 3.960 -0.000 0.000 0.260 139 G HA3 0.013 3.973 3.960 -0.000 0.000 0.260 139 G C 1.132 175.941 174.900 -0.152 0.000 0.976 139 G CA 0.551 45.531 45.100 -0.200 0.000 0.655 139 G HN 1.966 nan 8.290 nan 0.000 0.533 140 G N -1.307 107.400 108.800 -0.155 0.000 2.143 140 G HA2 0.098 4.058 3.960 -0.000 0.000 0.248 140 G HA3 0.098 4.058 3.960 -0.000 0.000 0.248 140 G C 1.836 176.688 174.900 -0.080 0.000 0.991 140 G CA 1.129 46.171 45.100 -0.095 0.000 0.689 140 G HN 1.927 nan 8.290 nan 0.000 0.522 141 G N -0.213 108.509 108.800 -0.130 0.000 2.422 141 G HA2 0.423 4.382 3.960 -0.000 0.000 0.218 141 G HA3 0.423 4.382 3.960 -0.000 0.000 0.218 141 G C 1.896 176.831 174.900 0.060 0.000 1.140 141 G CA 1.734 46.779 45.100 -0.092 0.000 0.775 141 G HN 2.177 nan 8.290 nan 0.000 0.545 142 G N -0.011 108.816 108.800 0.046 0.000 2.547 142 G HA2 0.169 4.129 3.960 -0.000 0.000 0.271 142 G HA3 0.169 4.129 3.960 -0.000 0.000 0.271 142 G C 0.650 175.696 174.900 0.244 0.000 1.209 142 G CA 0.614 45.782 45.100 0.114 0.000 0.959 142 G HN 1.526 nan 8.290 nan 0.000 0.563 143 A N 0.101 123.015 122.820 0.156 0.000 2.507 143 A HA 0.524 4.843 4.320 -0.000 0.000 0.235 143 A C 0.946 178.588 177.584 0.098 0.000 1.070 143 A CA 1.219 53.325 52.037 0.115 0.000 0.768 143 A CB 0.058 19.093 19.000 0.058 0.000 1.011 143 A HN 0.845 nan 8.150 nan 0.000 0.502 144 R N 0.820 121.304 120.500 -0.027 0.000 2.221 144 R HA 0.346 4.685 4.340 -0.000 0.000 0.327 144 R C 0.903 177.127 176.300 -0.127 0.000 1.033 144 R CA 0.086 56.063 56.100 -0.204 0.000 0.887 144 R CB 1.097 31.252 30.300 -0.242 0.000 1.057 144 R HN 0.655 nan 8.270 nan 0.000 0.455 145 V N -0.547 119.288 119.914 -0.132 0.000 3.379 145 V HA 0.502 4.622 4.120 -0.000 0.000 0.249 145 V C 0.504 176.533 176.094 -0.108 0.000 1.184 145 V CA 0.515 62.760 62.300 -0.092 0.000 1.106 145 V CB 0.421 32.205 31.823 -0.065 0.000 0.826 145 V HN 0.613 nan 8.190 nan 0.000 0.465 146 A N -1.008 121.733 122.820 -0.132 0.000 2.520 146 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 146 A C -1.154 176.368 177.584 -0.104 0.000 1.051 146 A CA 0.069 52.042 52.037 -0.106 0.000 0.690 146 A CB 1.739 20.675 19.000 -0.107 0.000 1.281 146 A HN 0.830 nan 8.150 nan 0.000 0.402 147 c N 0.629 119.184 118.600 -0.075 0.000 3.239 147 c HA 0.981 5.551 4.570 -0.000 0.000 0.317 147 c C 0.009 174.081 174.090 -0.031 0.000 1.310 147 c CA 0.629 56.916 56.329 -0.070 0.000 1.371 147 c CB 1.261 43.711 42.510 -0.100 0.000 1.714 147 c HN 2.004 nan 8.230 nan 0.000 0.473 148 G N 2.123 110.917 108.800 -0.011 0.000 2.733 148 G HA2 0.610 4.569 3.960 -0.000 0.000 0.297 148 G HA3 0.610 4.569 3.960 -0.000 0.000 0.297 148 G C -1.885 173.022 174.900 0.011 0.000 1.422 148 G CA -0.302 44.802 45.100 0.007 0.000 0.942 148 G HN 0.941 nan 8.290 nan 0.000 0.510 149 V N 2.261 122.178 119.914 0.005 0.000 2.394 149 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 149 V C 0.363 176.460 176.094 0.005 0.000 1.031 149 V CA -0.570 61.731 62.300 0.002 0.000 0.881 149 V CB 1.306 33.122 31.823 -0.012 0.000 0.982 149 V HN 0.598 nan 8.190 nan 0.000 0.451 150 I N 4.920 125.495 120.570 0.009 0.000 2.471 150 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 150 I C 0.533 176.640 176.117 -0.017 0.000 1.079 150 I CA 0.404 61.709 61.300 0.008 0.000 1.398 150 I CB 0.410 38.425 38.000 0.025 0.000 1.403 150 I HN 0.887 nan 8.210 nan 0.000 0.530 151 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 151 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481