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 1ibb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLTVKMTDL QTGKPVGTIE LSQNKYGVVF IPELADLTPG MHGFHIHQNG DATA SEQUENCE ScASSEKDGK VVLGGAAGGH YDPEHTNKHG FPFTDDNHKG 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 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 2 D N 1.958 122.341 120.400 -0.028 0.000 2.934 2 D HA 0.635 5.275 4.640 -0.000 0.000 0.230 2 D C -1.125 175.158 176.300 -0.029 0.000 1.204 2 D CA -0.264 53.716 54.000 -0.033 0.000 0.873 2 D CB 2.028 42.814 40.800 -0.023 0.000 1.645 2 D HN 0.192 nan 8.370 nan 0.000 0.502 3 L N 1.136 122.337 121.223 -0.037 0.000 2.370 3 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 3 L C -0.207 176.656 176.870 -0.012 0.000 1.002 3 L CA -0.915 53.911 54.840 -0.024 0.000 0.818 3 L CB 2.334 44.377 42.059 -0.027 0.000 1.325 3 L HN 0.446 nan 8.230 nan 0.000 0.418 4 T N -0.516 114.039 114.554 0.002 0.000 2.807 4 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 4 T C -0.589 174.126 174.700 0.025 0.000 0.993 4 T CA -0.697 61.413 62.100 0.016 0.000 0.970 4 T CB 1.657 70.533 68.868 0.014 0.000 0.950 4 T HN 0.181 nan 8.240 nan 0.000 0.441 5 V N 3.809 123.750 119.914 0.045 0.000 2.459 5 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 5 V C 0.138 176.261 176.094 0.049 0.000 1.029 5 V CA -1.079 61.252 62.300 0.052 0.000 0.874 5 V CB 1.685 33.558 31.823 0.083 0.000 0.985 5 V HN 0.879 nan 8.190 nan 0.000 0.438 6 K N 5.122 125.542 120.400 0.033 0.000 2.297 6 K HA 0.524 4.844 4.320 -0.000 0.000 0.286 6 K C -0.667 175.948 176.600 0.024 0.000 1.053 6 K CA -0.396 55.904 56.287 0.023 0.000 0.940 6 K CB 0.730 33.237 32.500 0.012 0.000 1.019 6 K HN 0.414 nan 8.250 nan 0.000 0.475 7 M N 2.113 121.725 119.600 0.019 0.000 2.336 7 M HA 0.304 4.784 4.480 -0.000 0.000 0.342 7 M C -0.280 176.015 176.300 -0.009 0.000 1.128 7 M CA -0.416 54.891 55.300 0.012 0.000 1.016 7 M CB 1.540 34.149 32.600 0.016 0.000 1.665 7 M HN 0.520 nan 8.290 nan 0.000 0.445 8 T N 0.655 115.199 114.554 -0.017 0.000 2.876 8 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 8 T C -0.696 173.981 174.700 -0.039 0.000 1.014 8 T CA -0.764 61.320 62.100 -0.026 0.000 0.986 8 T CB 2.078 70.933 68.868 -0.022 0.000 1.021 8 T HN 0.524 nan 8.240 nan 0.000 0.458 9 D N 2.103 122.477 120.400 -0.043 0.000 2.343 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.255 9 D C 0.947 177.220 176.300 -0.045 0.000 1.187 9 D CA -0.158 53.811 54.000 -0.051 0.000 0.875 9 D CB 0.926 41.697 40.800 -0.049 0.000 1.136 9 D HN 0.437 nan 8.370 nan 0.000 0.469 10 L N 3.195 124.387 121.223 -0.052 0.000 2.217 10 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 10 L C 2.372 179.219 176.870 -0.038 0.000 1.107 10 L CA 0.659 55.471 54.840 -0.048 0.000 0.783 10 L CB -0.231 41.791 42.059 -0.061 0.000 0.919 10 L HN 0.426 nan 8.230 nan 0.000 0.442 11 Q N 0.092 119.870 119.800 -0.037 0.000 2.062 11 Q HA -0.133 4.207 4.340 -0.000 0.000 0.196 11 Q C 2.279 178.264 176.000 -0.025 0.000 0.967 11 Q CA 2.266 58.052 55.803 -0.029 0.000 0.832 11 Q CB -0.119 28.603 28.738 -0.027 0.000 0.899 11 Q HN 0.496 nan 8.270 nan 0.000 0.442 12 T N -4.518 110.020 114.554 -0.027 0.000 3.044 12 T HA 0.272 4.622 4.350 -0.000 0.000 0.255 12 T C 1.438 176.124 174.700 -0.022 0.000 1.073 12 T CA 0.729 62.815 62.100 -0.023 0.000 1.125 12 T CB 0.101 68.955 68.868 -0.024 0.000 0.908 12 T HN 0.488 nan 8.240 nan 0.000 0.480 13 G N 1.518 110.304 108.800 -0.025 0.000 2.179 13 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 13 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 13 G C -0.062 174.826 174.900 -0.021 0.000 0.977 13 G CA 0.270 45.357 45.100 -0.022 0.000 0.641 13 G HN 0.706 nan 8.290 nan 0.000 0.533 14 K N 1.512 121.898 120.400 -0.023 0.000 2.110 14 K HA 0.523 4.843 4.320 -0.000 0.000 0.263 14 K C -2.252 174.334 176.600 -0.024 0.000 0.975 14 K CA -1.905 54.369 56.287 -0.021 0.000 0.895 14 K CB 1.859 34.347 32.500 -0.021 0.000 1.060 14 K HN 0.077 nan 8.250 nan 0.000 0.448 15 P HA -0.029 nan 4.420 nan 0.000 0.272 15 P C 0.266 177.550 177.300 -0.026 0.000 1.223 15 P CA -0.157 62.931 63.100 -0.020 0.000 0.784 15 P CB 0.870 32.562 31.700 -0.014 0.000 0.923 16 V N -2.133 117.763 119.914 -0.030 0.000 3.398 16 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 16 V C 0.582 176.655 176.094 -0.034 0.000 1.496 16 V CA 0.560 62.836 62.300 -0.040 0.000 1.044 16 V CB -0.205 31.582 31.823 -0.060 0.000 0.880 16 V HN 0.895 nan 8.190 nan 0.000 0.443 17 G N 0.752 109.540 108.800 -0.020 0.000 2.278 17 G HA2 0.401 4.360 3.960 -0.000 0.000 0.265 17 G HA3 0.401 4.360 3.960 -0.000 0.000 0.265 17 G C -0.397 174.505 174.900 0.003 0.000 1.329 17 G CA 0.401 45.494 45.100 -0.011 0.000 1.017 17 G HN 1.302 nan 8.290 nan 0.000 0.472 18 T N -2.161 112.401 114.554 0.014 0.000 2.865 18 T HA 0.797 5.147 4.350 -0.000 0.000 0.294 18 T C -0.791 173.942 174.700 0.054 0.000 1.119 18 T CA -0.744 61.376 62.100 0.033 0.000 1.007 18 T CB 2.136 71.021 68.868 0.028 0.000 1.225 18 T HN 1.051 nan 8.240 nan 0.000 0.515 19 I N 0.938 121.560 120.570 0.085 0.000 2.499 19 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 19 I C -0.354 175.828 176.117 0.108 0.000 1.048 19 I CA -0.725 60.656 61.300 0.135 0.000 1.062 19 I CB 2.214 40.361 38.000 0.245 0.000 1.238 19 I HN 0.803 nan 8.210 nan 0.000 0.426 20 E N 6.551 126.801 120.200 0.083 0.000 2.174 20 E HA 0.470 4.820 4.350 -0.000 0.000 0.282 20 E C -1.631 174.957 176.600 -0.019 0.000 0.992 20 E CA -0.713 55.705 56.400 0.031 0.000 0.803 20 E CB 1.226 30.940 29.700 0.023 0.000 1.090 20 E HN 0.333 nan 8.360 nan 0.000 0.396 21 L N 3.734 124.903 121.223 -0.090 0.000 2.307 21 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 21 L C -0.390 176.377 176.870 -0.171 0.000 1.023 21 L CA -0.256 54.436 54.840 -0.247 0.000 0.810 21 L CB 1.576 43.446 42.059 -0.316 0.000 1.231 21 L HN 0.577 nan 8.230 nan 0.000 0.423 22 S N 1.741 117.333 115.700 -0.180 0.000 2.569 22 S HA 0.781 5.251 4.470 -0.000 0.000 0.280 22 S C -0.864 173.674 174.600 -0.104 0.000 1.111 22 S CA -0.907 57.231 58.200 -0.103 0.000 0.887 22 S CB 2.107 65.275 63.200 -0.053 0.000 1.095 22 S HN 0.428 nan 8.310 nan 0.000 0.476 23 Q N 1.550 121.310 119.800 -0.067 0.000 2.271 23 Q HA 0.620 4.960 4.340 -0.000 0.000 0.258 23 Q C -0.674 175.309 176.000 -0.029 0.000 0.936 23 Q CA -0.104 55.669 55.803 -0.049 0.000 0.909 23 Q CB 0.936 29.648 28.738 -0.043 0.000 1.253 23 Q HN 0.933 nan 8.270 nan 0.000 0.440 24 N N 0.515 119.206 118.700 -0.015 0.000 2.697 24 N HA 0.269 5.009 4.740 -0.000 0.000 0.272 24 N C -0.040 175.430 175.510 -0.066 0.000 1.381 24 N CA -0.871 52.167 53.050 -0.018 0.000 0.797 24 N CB 0.925 39.434 38.487 0.035 0.000 1.523 24 N HN 0.478 nan 8.380 nan 0.000 0.518 25 K N -0.898 119.398 120.400 -0.173 0.000 2.218 25 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 25 K C 0.131 176.472 176.600 -0.431 0.000 1.046 25 K CA 1.573 57.640 56.287 -0.366 0.000 0.933 25 K CB -0.252 31.891 32.500 -0.595 0.000 0.728 25 K HN 0.660 nan 8.250 nan 0.000 0.454 26 Y N -0.626 119.686 120.300 0.021 0.000 2.458 26 Y HA 0.294 4.844 4.550 -0.000 0.000 0.256 26 Y C 0.926 176.851 175.900 0.043 0.000 1.159 26 Y CA -0.062 58.056 58.100 0.030 0.000 1.261 26 Y CB 1.299 39.778 38.460 0.032 0.000 1.119 26 Y HN 0.256 nan 8.280 nan 0.000 0.524 27 G N -0.476 108.397 108.800 0.122 0.000 2.293 27 G HA2 0.032 3.992 3.960 -0.000 0.000 0.282 27 G HA3 0.032 3.992 3.960 -0.000 0.000 0.282 27 G C -1.756 173.187 174.900 0.071 0.000 1.299 27 G CA -1.031 44.132 45.100 0.105 0.000 1.018 27 G HN -0.171 nan 8.290 nan 0.000 0.478 28 V N 0.285 120.240 119.914 0.069 0.000 2.465 28 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 28 V C 0.525 176.612 176.094 -0.012 0.000 1.045 28 V CA -0.547 61.729 62.300 -0.039 0.000 0.938 28 V CB 1.267 33.014 31.823 -0.128 0.000 0.986 28 V HN 0.750 nan 8.190 nan 0.000 0.467 29 V N 5.652 125.508 119.914 -0.097 0.000 2.394 29 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 29 V C -0.568 175.452 176.094 -0.123 0.000 1.031 29 V CA -0.411 61.898 62.300 0.015 0.000 0.881 29 V CB 1.355 33.206 31.823 0.047 0.000 0.982 29 V HN 0.656 nan 8.190 nan 0.000 0.451 30 F N 5.392 125.416 119.950 0.123 0.000 2.361 30 F HA 0.579 5.106 4.527 -0.000 0.000 0.364 30 F C -0.037 175.850 175.800 0.145 0.000 1.117 30 F CA -0.676 57.419 58.000 0.158 0.000 1.071 30 F CB 1.158 40.320 39.000 0.269 0.000 1.188 30 F HN 0.236 nan 8.300 nan 0.000 0.464 31 I N 6.597 127.295 120.570 0.213 0.000 2.337 31 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 31 I C -2.249 173.950 176.117 0.137 0.000 1.041 31 I CA -2.300 59.090 61.300 0.149 0.000 1.199 31 I CB 0.567 38.618 38.000 0.086 0.000 1.370 31 I HN 0.256 nan 8.210 nan 0.000 0.470 32 P HA 0.278 nan 4.420 nan 0.000 0.282 32 P C -0.640 176.681 177.300 0.035 0.000 1.249 32 P CA -0.380 62.759 63.100 0.064 0.000 0.806 32 P CB 1.513 33.209 31.700 -0.007 0.000 0.984 33 E N 2.594 122.805 120.200 0.019 0.000 3.626 33 E HA 0.333 4.683 4.350 -0.000 0.000 0.245 33 E C -0.527 176.066 176.600 -0.011 0.000 1.236 33 E CA -0.180 56.224 56.400 0.007 0.000 1.072 33 E CB 0.360 30.070 29.700 0.016 0.000 1.309 33 E HN 0.448 nan 8.360 nan 0.000 0.400 34 L N 0.129 121.331 121.223 -0.035 0.000 2.313 34 L HA 0.938 5.278 4.340 -0.000 0.000 0.268 34 L C 0.198 177.030 176.870 -0.064 0.000 1.010 34 L CA -1.025 53.781 54.840 -0.056 0.000 0.814 34 L CB 1.755 43.759 42.059 -0.093 0.000 1.304 34 L HN 0.234 nan 8.230 nan 0.000 0.441 35 A N -0.427 122.353 122.820 -0.067 0.000 2.583 35 A HA 0.608 4.928 4.320 -0.000 0.000 0.289 35 A C -1.146 176.394 177.584 -0.073 0.000 1.151 35 A CA -0.437 51.561 52.037 -0.065 0.000 0.695 35 A CB 1.224 20.198 19.000 -0.044 0.000 1.290 35 A HN 0.796 nan 8.150 nan 0.000 0.419 36 D N -0.862 119.499 120.400 -0.066 0.000 2.723 36 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 36 D C -0.511 175.739 176.300 -0.083 0.000 1.138 36 D CA 1.350 55.312 54.000 -0.063 0.000 0.676 36 D CB -1.349 39.420 40.800 -0.052 0.000 1.069 36 D HN 0.454 nan 8.370 nan 0.000 0.430 37 L N -0.200 120.960 121.223 -0.105 0.000 2.303 37 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 37 L C 1.098 177.923 176.870 -0.076 0.000 1.011 37 L CA -0.828 53.924 54.840 -0.145 0.000 0.818 37 L CB 1.787 43.697 42.059 -0.248 0.000 1.326 37 L HN -0.002 nan 8.230 nan 0.000 0.435 38 T N -0.915 113.635 114.554 -0.007 0.000 2.851 38 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 38 T C -2.511 172.273 174.700 0.141 0.000 0.977 38 T CA -1.572 60.578 62.100 0.084 0.000 1.126 38 T CB 0.790 69.737 68.868 0.132 0.000 0.916 38 T HN 0.175 nan 8.240 nan 0.000 0.529 39 P HA 0.449 nan 4.420 nan 0.000 0.266 39 P C 0.736 177.991 177.300 -0.075 0.000 1.193 39 P CA 0.974 64.031 63.100 -0.073 0.000 0.770 39 P CB 0.233 31.893 31.700 -0.067 0.000 0.836 40 G N 1.140 109.852 108.800 -0.146 0.000 2.343 40 G HA2 0.094 4.054 3.960 -0.000 0.000 0.562 40 G HA3 0.094 4.054 3.960 -0.000 0.000 0.562 40 G C -1.473 173.363 174.900 -0.105 0.000 1.269 40 G CA -0.904 44.133 45.100 -0.104 0.000 1.011 40 G HN 0.501 nan 8.290 nan 0.000 0.498 41 M N 1.708 121.259 119.600 -0.082 0.000 2.144 41 M HA 0.568 5.047 4.480 -0.000 0.000 0.356 41 M C -0.195 175.981 176.300 -0.208 0.000 1.217 41 M CA -0.393 54.896 55.300 -0.018 0.000 1.087 41 M CB 0.604 33.238 32.600 0.057 0.000 1.609 41 M HN 0.555 nan 8.290 nan 0.000 0.467 42 H N 2.231 121.298 119.070 -0.005 0.000 2.492 42 H HA 0.463 5.019 4.556 -0.000 0.000 0.345 42 H C 0.085 175.405 175.328 -0.013 0.000 1.136 42 H CA -0.628 55.411 56.048 -0.015 0.000 1.202 42 H CB 1.428 31.158 29.762 -0.053 0.000 1.524 42 H HN 0.878 nan 8.280 nan 0.000 0.506 43 G N 1.825 110.688 108.800 0.105 0.000 2.380 43 G HA2 0.162 4.122 3.960 -0.000 0.000 0.242 43 G HA3 0.162 4.122 3.960 -0.000 0.000 0.242 43 G C -0.995 173.844 174.900 -0.102 0.000 1.298 43 G CA 0.116 45.169 45.100 -0.078 0.000 0.878 43 G HN 0.345 nan 8.290 nan 0.000 0.542 44 F N 3.157 122.731 119.950 -0.627 0.000 2.612 44 F HA 0.511 5.038 4.527 0.000 0.000 0.332 44 F C -0.549 174.883 175.800 -0.614 0.000 1.167 44 F CA -1.300 56.426 58.000 -0.456 0.000 0.970 44 F CB 1.139 40.007 39.000 -0.220 0.000 1.234 44 F HN 0.660 nan 8.300 nan 0.000 0.453 45 H N 4.758 123.741 119.070 -0.144 0.000 2.985 45 H HA 0.604 5.160 4.556 0.000 0.000 0.360 45 H C -1.030 174.149 175.328 -0.248 0.000 1.221 45 H CA -1.160 54.682 56.048 -0.345 0.000 1.121 45 H CB 1.770 31.174 29.762 -0.596 0.000 1.854 45 H HN 0.222 nan 8.280 nan 0.000 0.551 46 I N 2.352 122.842 120.570 -0.132 0.000 2.342 46 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 46 I C 0.377 176.518 176.117 0.041 0.000 1.010 46 I CA 0.038 61.306 61.300 -0.052 0.000 1.308 46 I CB 0.343 38.265 38.000 -0.130 0.000 1.400 46 I HN 0.609 nan 8.210 nan 0.000 0.488 47 H N 3.591 122.687 119.070 0.043 0.000 2.544 47 H HA 0.140 4.696 4.556 -0.000 0.000 0.342 47 H C 0.411 175.848 175.328 0.181 0.000 1.185 47 H CA -0.471 55.651 56.048 0.124 0.000 1.264 47 H CB 2.165 32.009 29.762 0.136 0.000 1.607 47 H HN 0.447 nan 8.280 nan 0.000 0.550 48 Q N 1.164 121.138 119.800 0.289 0.000 1.975 48 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 48 Q C -0.145 176.053 176.000 0.331 0.000 0.990 48 Q CA 1.435 57.443 55.803 0.341 0.000 0.845 48 Q CB -0.042 28.822 28.738 0.210 0.000 0.913 48 Q HN 0.529 nan 8.270 nan 0.000 0.420 49 N N -0.162 118.656 118.700 0.198 0.000 2.530 49 N HA 0.262 5.002 4.740 -0.000 0.000 0.277 49 N C -0.357 175.190 175.510 0.062 0.000 1.168 49 N CA 0.621 53.729 53.050 0.097 0.000 0.979 49 N CB 0.935 39.465 38.487 0.073 0.000 1.141 49 N HN 0.332 nan 8.380 nan 0.000 0.459 50 G N -0.378 108.413 108.800 -0.014 0.000 3.343 50 G HA2 0.323 4.283 3.960 -0.000 0.000 0.279 50 G HA3 0.323 4.283 3.960 -0.000 0.000 0.279 50 G C -0.159 174.736 174.900 -0.008 0.000 0.919 50 G CA -0.135 44.950 45.100 -0.025 0.000 1.812 50 G HN 0.465 nan 8.290 nan 0.000 0.584 51 S N -0.323 115.381 115.700 0.006 0.000 2.543 51 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 51 S C -0.126 174.468 174.600 -0.010 0.000 1.149 51 S CA -0.549 57.650 58.200 -0.002 0.000 0.866 51 S CB 0.911 64.111 63.200 -0.001 0.000 1.111 51 S HN 0.245 nan 8.310 nan 0.000 0.457 52 c N 3.286 121.875 118.600 -0.018 0.000 3.125 52 c HA 0.705 5.275 4.570 -0.000 0.000 0.284 52 c C 1.403 175.474 174.090 -0.032 0.000 1.386 52 c CA 0.172 56.480 56.329 -0.034 0.000 1.763 52 c CB -1.422 41.068 42.510 -0.034 0.000 2.377 52 c HN 0.907 nan 8.230 nan 0.000 0.620 53 A N 1.145 123.952 122.820 -0.021 0.000 2.366 53 A HA 0.524 4.843 4.320 -0.000 0.000 0.250 53 A C 0.681 178.253 177.584 -0.020 0.000 1.099 53 A CA 0.391 52.417 52.037 -0.018 0.000 0.794 53 A CB 0.190 19.183 19.000 -0.011 0.000 1.056 53 A HN 0.433 nan 8.150 nan 0.000 0.499 54 S N -0.779 114.911 115.700 -0.017 0.000 2.634 54 S HA 0.536 5.006 4.470 -0.000 0.000 0.261 54 S C 0.423 175.017 174.600 -0.009 0.000 1.271 54 S CA 0.140 58.330 58.200 -0.016 0.000 0.985 54 S CB 0.884 64.075 63.200 -0.015 0.000 0.968 54 S HN 1.112 nan 8.310 nan 0.000 0.568 55 S N 0.013 115.709 115.700 -0.007 0.000 2.618 55 S HA 0.473 4.943 4.470 -0.000 0.000 0.277 55 S C -1.801 172.799 174.600 -0.000 0.000 1.138 55 S CA -0.744 57.456 58.200 -0.000 0.000 0.844 55 S CB 1.690 64.892 63.200 0.005 0.000 1.127 55 S HN 0.645 nan 8.310 nan 0.000 0.474 56 E N 1.882 122.083 120.200 0.002 0.000 2.183 56 E HA 0.430 4.780 4.350 -0.000 0.000 0.271 56 E C -1.513 175.089 176.600 0.003 0.000 0.919 56 E CA -0.561 55.840 56.400 0.002 0.000 0.781 56 E CB 1.379 31.080 29.700 0.001 0.000 1.140 56 E HN 0.504 nan 8.360 nan 0.000 0.402 57 K N 3.772 124.174 120.400 0.003 0.000 2.690 57 K HA 0.180 4.500 4.320 -0.000 0.000 0.243 57 K C -1.412 175.189 176.600 0.002 0.000 0.982 57 K CA -0.406 55.883 56.287 0.003 0.000 0.955 57 K CB 0.410 32.913 32.500 0.004 0.000 1.185 57 K HN 0.548 nan 8.250 nan 0.000 0.467 58 D N 2.581 122.982 120.400 0.002 0.000 2.697 58 D HA -0.199 4.441 4.640 -0.000 0.000 0.238 58 D C 0.809 177.109 176.300 0.001 0.000 1.152 58 D CA 2.021 56.022 54.000 0.001 0.000 0.666 58 D CB -1.051 39.749 40.800 0.001 0.000 1.037 58 D HN 0.996 nan 8.370 nan 0.000 0.423 59 G N -1.032 107.768 108.800 0.001 0.000 2.234 59 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 59 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 59 G C 0.384 175.283 174.900 -0.000 0.000 0.987 59 G CA 0.720 45.820 45.100 0.000 0.000 0.625 59 G HN 0.523 nan 8.290 nan 0.000 0.532 60 K N 0.284 120.684 120.400 0.000 0.000 2.156 60 K HA 0.632 4.952 4.320 -0.000 0.000 0.254 60 K C 0.161 176.761 176.600 -0.001 0.000 0.950 60 K CA -0.857 55.430 56.287 -0.000 0.000 0.849 60 K CB 2.719 35.219 32.500 0.000 0.000 1.100 60 K HN 0.016 nan 8.250 nan 0.000 0.434 61 V N 2.609 122.522 119.914 -0.002 0.000 2.614 61 V HA 0.089 4.209 4.120 -0.000 0.000 0.291 61 V C -0.163 175.928 176.094 -0.005 0.000 1.049 61 V CA -0.436 61.862 62.300 -0.004 0.000 1.038 61 V CB 1.325 33.144 31.823 -0.006 0.000 0.980 61 V HN 0.432 nan 8.190 nan 0.000 0.481 62 V N 6.380 126.290 119.914 -0.006 0.000 2.305 62 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 62 V C -0.199 175.884 176.094 -0.018 0.000 1.020 62 V CA -0.714 61.581 62.300 -0.008 0.000 0.811 62 V CB 1.105 32.927 31.823 -0.002 0.000 1.031 62 V HN 0.588 nan 8.190 nan 0.000 0.439 63 L N 4.300 125.508 121.223 -0.025 0.000 2.559 63 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 63 L C 1.521 178.356 176.870 -0.058 0.000 1.205 63 L CA 1.936 56.754 54.840 -0.038 0.000 0.907 63 L CB -0.126 41.909 42.059 -0.040 0.000 1.153 63 L HN 0.940 nan 8.230 nan 0.000 0.490 64 G N 2.362 111.125 108.800 -0.061 0.000 2.184 64 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 64 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 64 G C 1.086 175.941 174.900 -0.074 0.000 0.975 64 G CA 0.679 45.726 45.100 -0.088 0.000 0.642 64 G HN 1.049 nan 8.290 nan 0.000 0.536 65 G N 0.765 109.542 108.800 -0.038 0.000 2.475 65 G HA2 0.137 4.097 3.960 -0.000 0.000 0.220 65 G HA3 0.137 4.097 3.960 -0.000 0.000 0.220 65 G C 1.931 176.835 174.900 0.007 0.000 1.125 65 G CA 2.355 47.450 45.100 -0.009 0.000 0.755 65 G HN 1.679 nan 8.290 nan 0.000 0.565 66 A N 0.801 123.620 122.820 -0.001 0.000 2.178 66 A HA 0.339 4.659 4.320 -0.000 0.000 0.218 66 A C 2.618 180.219 177.584 0.028 0.000 1.157 66 A CA 1.806 53.850 52.037 0.012 0.000 0.689 66 A CB -0.416 18.585 19.000 0.003 0.000 0.787 66 A HN 0.754 nan 8.150 nan 0.000 0.465 67 A N -1.195 121.636 122.820 0.020 0.000 2.119 67 A HA 0.408 4.728 4.320 -0.000 0.000 0.217 67 A C 1.734 179.418 177.584 0.166 0.000 1.153 67 A CA 1.468 53.540 52.037 0.057 0.000 0.692 67 A CB -1.071 17.898 19.000 -0.053 0.000 0.799 67 A HN 2.073 nan 8.150 nan 0.000 0.458 68 G N -2.069 106.820 108.800 0.149 0.000 2.642 68 G HA2 0.187 4.147 3.960 -0.000 0.000 0.231 68 G HA3 0.187 4.147 3.960 -0.000 0.000 0.231 68 G C 0.587 175.647 174.900 0.266 0.000 1.338 68 G CA -0.236 44.961 45.100 0.162 0.000 0.883 68 G HN 1.382 nan 8.290 nan 0.000 0.570 69 G N -1.886 106.978 108.800 0.107 0.000 2.494 69 G HA2 0.560 4.520 3.960 -0.000 0.000 0.270 69 G HA3 0.560 4.520 3.960 -0.000 0.000 0.270 69 G C 0.052 174.807 174.900 -0.242 0.000 1.423 69 G CA -0.008 45.051 45.100 -0.069 0.000 1.055 69 G HN 0.904 nan 8.290 nan 0.000 0.536 70 H N -1.174 117.512 119.070 -0.640 0.000 2.652 70 H HA 0.078 4.634 4.556 -0.000 0.000 0.349 70 H C -0.531 174.562 175.328 -0.392 0.000 1.099 70 H CA -0.644 54.970 56.048 -0.724 0.000 1.417 70 H CB 0.973 30.166 29.762 -0.948 0.000 1.457 70 H HN 0.375 nan 8.280 nan 0.000 0.568 71 Y N 2.899 123.066 120.300 -0.221 0.000 2.802 71 Y HA -0.110 4.440 4.550 -0.000 0.000 0.333 71 Y C -0.102 175.712 175.900 -0.143 0.000 1.244 71 Y CA 0.029 58.018 58.100 -0.185 0.000 1.558 71 Y CB 0.033 38.335 38.460 -0.263 0.000 1.233 71 Y HN 0.615 nan 8.280 nan 0.000 0.547 72 D N 8.527 128.655 120.400 -0.454 0.000 2.968 72 D HA 0.222 4.862 4.640 -0.000 0.000 0.301 72 D C -2.122 173.813 176.300 -0.609 0.000 1.226 72 D CA -1.394 52.366 54.000 -0.400 0.000 0.746 72 D CB 0.636 41.386 40.800 -0.084 0.000 1.278 72 D HN 0.355 nan 8.370 nan 0.000 0.544 73 P HA -0.113 nan 4.420 nan 0.000 0.225 73 P C 0.963 177.977 177.300 -0.477 0.000 1.148 73 P CA 0.744 63.482 63.100 -0.603 0.000 0.779 73 P CB 0.653 32.057 31.700 -0.492 0.000 0.780 74 E N -1.468 118.515 120.200 -0.362 0.000 2.442 74 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 74 E C 0.076 176.645 176.600 -0.051 0.000 1.030 74 E CA 0.062 56.376 56.400 -0.145 0.000 0.869 74 E CB -0.560 29.078 29.700 -0.103 0.000 0.857 74 E HN 0.245 nan 8.360 nan 0.000 0.505 75 H N -0.576 118.462 119.070 -0.053 0.000 2.748 75 H HA -0.146 4.411 4.556 0.001 0.000 0.322 75 H C 0.991 176.308 175.328 -0.018 0.000 1.208 75 H CA 1.157 57.191 56.048 -0.023 0.000 1.151 75 H CB -2.115 27.636 29.762 -0.019 0.000 1.505 75 H HN 0.360 nan 8.280 nan 0.000 0.429 76 T N -3.327 111.239 114.554 0.020 0.000 3.014 76 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 76 T C 1.265 175.949 174.700 -0.026 0.000 1.078 76 T CA 0.633 62.722 62.100 -0.018 0.000 1.135 76 T CB 0.303 69.120 68.868 -0.085 0.000 0.895 76 T HN 0.526 nan 8.240 nan 0.000 0.480 77 N N 1.178 119.889 118.700 0.019 0.000 2.741 77 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 77 N C -0.711 174.752 175.510 -0.078 0.000 1.112 77 N CA 1.108 54.181 53.050 0.038 0.000 0.750 77 N CB -1.032 37.477 38.487 0.035 0.000 1.119 77 N HN 0.662 nan 8.380 nan 0.000 0.561 78 K N -0.291 119.921 120.400 -0.313 0.000 2.435 78 K HA 0.409 4.729 4.320 -0.000 0.000 0.251 78 K C -0.718 175.410 176.600 -0.787 0.000 0.954 78 K CA -0.698 55.369 56.287 -0.366 0.000 0.820 78 K CB 2.069 34.444 32.500 -0.210 0.000 1.292 78 K HN 0.134 nan 8.250 nan 0.000 0.436 79 H N -0.188 118.572 119.070 -0.516 0.000 2.457 79 H HA 0.626 5.182 4.556 -0.000 0.000 0.335 79 H C -0.356 174.832 175.328 -0.234 0.000 1.115 79 H CA 0.064 55.900 56.048 -0.354 0.000 1.219 79 H CB 1.439 31.146 29.762 -0.092 0.000 1.471 79 H HN 0.738 nan 8.280 nan 0.000 0.491 80 G N 2.950 111.319 108.800 -0.717 0.000 2.896 80 G HA2 0.254 4.214 3.960 -0.000 0.000 0.247 80 G HA3 0.254 4.214 3.960 -0.000 0.000 0.247 80 G C -1.344 173.174 174.900 -0.636 0.000 1.187 80 G CA -0.824 43.930 45.100 -0.577 0.000 0.837 80 G HN 0.439 nan 8.290 nan 0.000 0.559 81 F N 0.453 120.145 119.950 -0.431 0.000 2.370 81 F HA 0.443 4.970 4.527 -0.000 0.000 0.319 81 F C -1.288 174.106 175.800 -0.676 0.000 1.129 81 F CA -1.726 55.795 58.000 -0.799 0.000 1.109 81 F CB 1.590 39.807 39.000 -1.304 0.000 1.262 81 F HN 0.112 nan 8.300 nan 0.000 0.534 82 P HA -0.081 nan 4.420 nan 0.000 0.229 82 P C 0.295 177.520 177.300 -0.125 0.000 1.160 82 P CA 1.102 64.069 63.100 -0.222 0.000 0.777 82 P CB -0.067 31.577 31.700 -0.093 0.000 0.814 83 F N -1.862 118.109 119.950 0.035 0.000 2.647 83 F HA 0.393 4.920 4.527 0.000 0.000 0.300 83 F C 0.059 175.863 175.800 0.007 0.000 1.106 83 F CA -0.959 57.045 58.000 0.006 0.000 1.313 83 F CB -1.418 37.559 39.000 -0.037 0.000 1.007 83 F HN -0.284 nan 8.300 nan 0.000 0.536 84 T N -3.028 111.535 114.554 0.015 0.000 2.829 84 T HA 0.317 4.667 4.350 -0.000 0.000 0.280 84 T C 0.151 174.858 174.700 0.012 0.000 0.999 84 T CA -0.653 61.481 62.100 0.056 0.000 0.983 84 T CB 2.248 71.152 68.868 0.060 0.000 0.968 84 T HN 0.043 nan 8.240 nan 0.000 0.446 85 D N 0.782 121.195 120.400 0.022 0.000 2.333 85 D HA -0.000 4.640 4.640 -0.000 0.000 0.208 85 D C 0.172 176.459 176.300 -0.022 0.000 0.984 85 D CA 0.448 54.449 54.000 0.001 0.000 0.873 85 D CB 0.262 41.069 40.800 0.013 0.000 0.935 85 D HN 0.601 nan 8.370 nan 0.000 0.521 86 D N 1.871 122.257 120.400 -0.025 0.000 2.881 86 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 86 D C 0.365 176.611 176.300 -0.090 0.000 1.249 86 D CA 0.079 54.053 54.000 -0.043 0.000 0.839 86 D CB -0.025 40.761 40.800 -0.025 0.000 1.042 86 D HN 0.373 nan 8.370 nan 0.000 0.475 87 N N -1.334 117.295 118.700 -0.119 0.000 3.046 87 N HA 0.020 4.760 4.740 -0.000 0.000 0.243 87 N C -0.667 174.746 175.510 -0.161 0.000 1.452 87 N CA -0.642 52.276 53.050 -0.220 0.000 0.882 87 N CB 0.671 39.001 38.487 -0.262 0.000 1.425 87 N HN -0.048 nan 8.380 nan 0.000 0.517 88 H N 0.643 119.663 119.070 -0.085 0.000 3.223 88 H HA -0.054 4.502 4.556 -0.000 0.000 0.287 88 H C 1.031 176.295 175.328 -0.107 0.000 0.910 88 H CA 0.424 56.417 56.048 -0.092 0.000 1.406 88 H CB 1.117 30.883 29.762 0.007 0.000 1.377 88 H HN 0.455 nan 8.280 nan 0.000 0.556 89 K N 3.340 123.722 120.400 -0.031 0.000 2.439 89 K HA -0.059 4.260 4.320 -0.000 0.000 0.197 89 K C 1.919 178.570 176.600 0.085 0.000 1.041 89 K CA 0.657 56.931 56.287 -0.020 0.000 0.970 89 K CB 0.100 32.536 32.500 -0.106 0.000 0.773 89 K HN 0.848 nan 8.250 nan 0.000 0.479 90 G N 0.544 109.402 108.800 0.097 0.000 2.920 90 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 90 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 90 G C -0.165 174.705 174.900 -0.050 0.000 1.159 90 G CA -0.164 44.980 45.100 0.073 0.000 0.784 90 G HN 0.183 nan 8.290 nan 0.000 0.535 91 D N 1.078 121.474 120.400 -0.008 0.000 2.338 91 D HA 0.312 4.952 4.640 -0.000 0.000 0.255 91 D C 0.471 176.761 176.300 -0.016 0.000 1.237 91 D CA 0.329 54.336 54.000 0.011 0.000 0.883 91 D CB 1.539 42.299 40.800 -0.067 0.000 1.087 91 D HN 0.105 nan 8.370 nan 0.000 0.485 92 L N 3.242 124.447 121.223 -0.030 0.000 2.331 92 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 92 L C -2.181 174.752 176.870 0.104 0.000 1.015 92 L CA -2.224 52.564 54.840 -0.087 0.000 0.807 92 L CB 1.200 42.996 42.059 -0.438 0.000 1.293 92 L HN 0.027 nan 8.230 nan 0.000 0.451 93 P HA 0.111 nan 4.420 nan 0.000 0.272 93 P C -0.844 176.632 177.300 0.293 0.000 1.223 93 P CA -0.300 62.950 63.100 0.249 0.000 0.784 93 P CB 0.640 32.462 31.700 0.203 0.000 0.923 94 A N 2.419 125.414 122.820 0.293 0.000 2.483 94 A HA 0.179 4.499 4.320 -0.000 0.000 0.238 94 A C -0.212 177.466 177.584 0.158 0.000 1.070 94 A CA 0.068 52.221 52.037 0.193 0.000 0.770 94 A CB -0.552 18.535 19.000 0.145 0.000 1.008 94 A HN 0.562 nan 8.150 nan 0.000 0.497 95 L N 2.412 123.670 121.223 0.058 0.000 2.265 95 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 95 L C -0.513 176.406 176.870 0.081 0.000 1.058 95 L CA -0.127 54.666 54.840 -0.079 0.000 0.809 95 L CB 0.424 42.207 42.059 -0.460 0.000 1.179 95 L HN 0.580 nan 8.230 nan 0.000 0.429 96 F N 5.997 125.930 119.950 -0.028 0.000 2.411 96 F HA 0.557 5.084 4.527 -0.000 0.000 0.350 96 F C -0.617 175.189 175.800 0.011 0.000 1.114 96 F CA -0.469 57.537 58.000 0.009 0.000 1.135 96 F CB 0.932 39.940 39.000 0.013 0.000 1.120 96 F HN 0.160 nan 8.300 nan 0.000 0.495 97 V N 6.678 126.128 119.914 -0.773 0.000 2.409 97 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 97 V C -0.008 175.482 176.094 -1.006 0.000 1.020 97 V CA -0.657 61.252 62.300 -0.652 0.000 0.848 97 V CB 1.159 32.848 31.823 -0.222 0.000 0.990 97 V HN 0.956 nan 8.190 nan 0.000 0.430 98 S N 4.495 119.734 115.700 -0.769 0.000 2.617 98 S HA 0.366 4.836 4.470 -0.000 0.000 0.255 98 S C 1.564 176.036 174.600 -0.214 0.000 1.318 98 S CA 0.214 58.156 58.200 -0.431 0.000 0.978 98 S CB 0.931 64.068 63.200 -0.105 0.000 0.961 98 S HN 1.100 nan 8.310 nan 0.000 0.582 99 A N 1.271 124.047 122.820 -0.073 0.000 1.972 99 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 99 A C 1.741 179.301 177.584 -0.041 0.000 1.169 99 A CA 1.620 53.634 52.037 -0.038 0.000 0.635 99 A CB -1.447 17.556 19.000 0.006 0.000 0.810 99 A HN 1.000 nan 8.150 nan 0.000 0.446 100 N N -1.352 117.323 118.700 -0.042 0.000 2.434 100 N HA 0.314 5.054 4.740 -0.000 0.000 0.196 100 N C 0.885 176.364 175.510 -0.052 0.000 1.183 100 N CA 0.916 53.945 53.050 -0.035 0.000 0.849 100 N CB -0.199 38.276 38.487 -0.021 0.000 0.992 100 N HN 0.607 nan 8.380 nan 0.000 0.460 101 G N -0.536 108.217 108.800 -0.079 0.000 2.160 101 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 101 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 101 G C -0.420 174.419 174.900 -0.101 0.000 1.008 101 G CA 0.368 45.414 45.100 -0.089 0.000 0.724 101 G HN 0.355 nan 8.290 nan 0.000 0.514 102 L N -0.082 121.077 121.223 -0.106 0.000 2.334 102 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 102 L C 0.433 177.232 176.870 -0.118 0.000 1.013 102 L CA -0.592 54.194 54.840 -0.090 0.000 0.816 102 L CB 2.175 44.206 42.059 -0.048 0.000 1.278 102 L HN 0.309 nan 8.230 nan 0.000 0.431 103 A N 0.395 123.158 122.820 -0.095 0.000 2.332 103 A HA 0.621 4.941 4.320 -0.000 0.000 0.300 103 A C 0.155 177.727 177.584 -0.019 0.000 1.153 103 A CA -0.183 51.805 52.037 -0.082 0.000 0.764 103 A CB 0.872 19.791 19.000 -0.134 0.000 1.174 103 A HN 0.800 nan 8.150 nan 0.000 0.467 104 T N -1.474 113.103 114.554 0.038 0.000 3.130 104 T HA 0.172 4.522 4.350 -0.000 0.000 0.288 104 T C 0.182 174.932 174.700 0.085 0.000 0.936 104 T CA -0.071 62.061 62.100 0.053 0.000 0.897 104 T CB -0.600 68.299 68.868 0.050 0.000 1.178 104 T HN 0.593 nan 8.240 nan 0.000 0.543 105 N N 3.031 121.803 118.700 0.121 0.000 2.401 105 N HA 0.240 4.980 4.740 -0.000 0.000 0.255 105 N C -2.757 172.824 175.510 0.119 0.000 1.110 105 N CA -1.293 51.835 53.050 0.129 0.000 0.949 105 N CB 0.906 39.504 38.487 0.185 0.000 1.110 105 N HN 0.123 nan 8.380 nan 0.000 0.490 106 P HA 0.012 nan 4.420 nan 0.000 0.271 106 P C -0.760 176.643 177.300 0.173 0.000 1.218 106 P CA -0.285 62.904 63.100 0.148 0.000 0.780 106 P CB 0.973 32.745 31.700 0.119 0.000 0.901 107 V N 0.727 120.792 119.914 0.251 0.000 2.914 107 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 107 V C -0.894 175.391 176.094 0.318 0.000 1.084 107 V CA -1.183 61.273 62.300 0.261 0.000 0.963 107 V CB 1.944 33.936 31.823 0.282 0.000 1.025 107 V HN 0.305 nan 8.190 nan 0.000 0.432 108 L N 3.216 124.591 121.223 0.253 0.000 2.329 108 L HA 0.941 5.281 4.340 -0.000 0.000 0.279 108 L C 0.166 177.187 176.870 0.251 0.000 1.014 108 L CA -0.321 54.669 54.840 0.249 0.000 0.814 108 L CB 1.515 43.678 42.059 0.174 0.000 1.257 108 L HN 1.132 nan 8.230 nan 0.000 0.424 109 A N 6.838 129.830 122.820 0.287 0.000 2.536 109 A HA 0.592 4.912 4.320 -0.000 0.000 0.329 109 A C -1.992 175.707 177.584 0.191 0.000 1.321 109 A CA -1.138 51.041 52.037 0.236 0.000 0.804 109 A CB 0.223 19.411 19.000 0.313 0.000 1.126 109 A HN 0.686 nan 8.150 nan 0.000 0.480 110 P HA -0.172 nan 4.420 nan 0.000 0.220 110 P C 0.917 178.291 177.300 0.123 0.000 1.148 110 P CA 1.040 64.232 63.100 0.153 0.000 0.803 110 P CB 0.256 32.052 31.700 0.159 0.000 0.782 111 R N -1.073 119.495 120.500 0.113 0.000 2.310 111 R HA 0.249 4.589 4.340 -0.000 0.000 0.202 111 R C 0.988 177.347 176.300 0.097 0.000 0.933 111 R CA 0.002 56.156 56.100 0.090 0.000 1.054 111 R CB -0.096 30.246 30.300 0.069 0.000 0.985 111 R HN 0.281 nan 8.270 nan 0.000 0.489 112 L N 0.217 121.510 121.223 0.118 0.000 2.332 112 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 112 L C 0.345 177.265 176.870 0.083 0.000 1.016 112 L CA -0.743 54.170 54.840 0.121 0.000 0.809 112 L CB 1.952 44.109 42.059 0.163 0.000 1.280 112 L HN -0.002 nan 8.230 nan 0.000 0.447 113 T N -2.274 112.319 114.554 0.066 0.000 2.906 113 T HA 0.406 4.756 4.350 -0.000 0.000 0.295 113 T C 0.819 175.523 174.700 0.007 0.000 1.061 113 T CA -0.821 61.297 62.100 0.031 0.000 1.000 113 T CB 1.554 70.443 68.868 0.036 0.000 1.103 113 T HN 0.441 nan 8.240 nan 0.000 0.486 114 L N 0.895 122.105 121.223 -0.021 0.000 2.017 114 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 114 L C 2.802 179.663 176.870 -0.015 0.000 1.073 114 L CA 1.508 56.323 54.840 -0.041 0.000 0.745 114 L CB -0.376 41.651 42.059 -0.054 0.000 0.894 114 L HN 0.796 nan 8.230 nan 0.000 0.432 115 K N -0.059 120.342 120.400 0.001 0.000 2.152 115 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 115 K C 1.750 178.370 176.600 0.033 0.000 1.048 115 K CA 1.770 58.066 56.287 0.014 0.000 0.933 115 K CB -0.110 32.401 32.500 0.018 0.000 0.721 115 K HN 0.546 nan 8.250 nan 0.000 0.447 116 E N 0.731 120.957 120.200 0.043 0.000 2.435 116 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 116 E C 1.638 178.257 176.600 0.032 0.000 1.029 116 E CA 0.315 56.759 56.400 0.072 0.000 0.865 116 E CB -0.074 29.695 29.700 0.116 0.000 0.833 116 E HN 0.244 nan 8.360 nan 0.000 0.510 117 L N 0.922 122.147 121.223 0.002 0.000 2.341 117 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 117 L C 0.985 177.925 176.870 0.118 0.000 1.115 117 L CA 0.278 55.123 54.840 0.008 0.000 0.820 117 L CB -0.162 41.887 42.059 -0.017 0.000 0.944 117 L HN -0.021 nan 8.230 nan 0.000 0.452 118 K N 0.736 121.168 120.400 0.054 0.000 2.484 118 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 118 K C 1.054 177.602 176.600 -0.087 0.000 1.013 118 K CA 0.788 57.075 56.287 -0.001 0.000 1.029 118 K CB 0.280 32.773 32.500 -0.010 0.000 0.902 118 K HN 0.260 nan 8.250 nan 0.000 0.481 119 G N 2.011 110.739 108.800 -0.120 0.000 2.157 119 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 119 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 119 G C -0.156 174.521 174.900 -0.371 0.000 0.979 119 G CA -0.248 44.712 45.100 -0.234 0.000 0.650 119 G HN 0.713 nan 8.290 nan 0.000 0.529 120 H N -0.005 119.030 119.070 -0.058 0.000 2.616 120 H HA 0.736 5.292 4.556 -0.000 0.000 0.353 120 H C 0.383 175.700 175.328 -0.018 0.000 1.170 120 H CA 0.111 56.123 56.048 -0.060 0.000 1.212 120 H CB 1.895 31.547 29.762 -0.182 0.000 1.653 120 H HN 0.504 nan 8.280 nan 0.000 0.537 121 A N 2.351 125.262 122.820 0.152 0.000 2.306 121 A HA 0.497 4.817 4.320 -0.000 0.000 0.314 121 A C 0.006 177.650 177.584 0.100 0.000 1.164 121 A CA -0.616 51.478 52.037 0.096 0.000 0.822 121 A CB 0.221 19.258 19.000 0.062 0.000 1.130 121 A HN 0.587 nan 8.150 nan 0.000 0.496 122 I N 2.165 122.777 120.570 0.070 0.000 2.331 122 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 122 I C -0.129 176.027 176.117 0.065 0.000 0.998 122 I CA -0.171 61.160 61.300 0.053 0.000 1.267 122 I CB 1.565 39.623 38.000 0.096 0.000 1.386 122 I HN 0.664 nan 8.210 nan 0.000 0.476 123 M N 7.495 127.148 119.600 0.089 0.000 2.528 123 M HA 0.603 5.083 4.480 -0.000 0.000 0.321 123 M C -1.162 175.264 176.300 0.210 0.000 1.153 123 M CA -0.226 55.113 55.300 0.064 0.000 0.951 123 M CB 1.887 34.462 32.600 -0.042 0.000 1.705 123 M HN 0.340 nan 8.290 nan 0.000 0.451 124 I N 3.721 124.344 120.570 0.088 0.000 2.466 124 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 124 I C -0.549 175.574 176.117 0.010 0.000 1.026 124 I CA -0.682 60.687 61.300 0.115 0.000 1.078 124 I CB 1.525 39.505 38.000 -0.034 0.000 1.249 124 I HN 0.610 nan 8.210 nan 0.000 0.429 125 H N 3.465 122.591 119.070 0.092 0.000 2.559 125 H HA 0.391 4.947 4.556 -0.000 0.000 0.343 125 H C 0.673 176.130 175.328 0.216 0.000 1.209 125 H CA -0.484 55.642 56.048 0.130 0.000 1.287 125 H CB 2.065 31.925 29.762 0.163 0.000 1.650 125 H HN 0.737 nan 8.280 nan 0.000 0.567 126 A N 2.165 125.153 122.820 0.279 0.000 1.872 126 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 126 A C 1.489 179.185 177.584 0.188 0.000 1.187 126 A CA 1.269 53.457 52.037 0.251 0.000 0.614 126 A CB -0.723 18.356 19.000 0.131 0.000 0.826 126 A HN 0.699 nan 8.150 nan 0.000 0.442 127 G N -1.811 107.068 108.800 0.131 0.000 2.525 127 G HA2 0.463 4.423 3.960 -0.000 0.000 0.287 127 G HA3 0.463 4.423 3.960 -0.000 0.000 0.287 127 G C 0.607 175.492 174.900 -0.024 0.000 1.350 127 G CA -0.026 45.084 45.100 0.016 0.000 1.039 127 G HN 0.609 nan 8.290 nan 0.000 0.513 128 G N -1.721 107.041 108.800 -0.062 0.000 2.666 128 G HA2 0.441 4.401 3.960 -0.000 0.000 0.207 128 G HA3 0.441 4.401 3.960 -0.000 0.000 0.207 128 G C -1.070 173.792 174.900 -0.062 0.000 1.481 128 G CA 0.127 45.187 45.100 -0.068 0.000 1.071 128 G HN 0.601 nan 8.290 nan 0.000 0.572 129 D N -0.866 119.474 120.400 -0.100 0.000 2.419 129 D HA 0.075 4.715 4.640 -0.000 0.000 0.219 129 D C -0.076 176.032 176.300 -0.319 0.000 1.349 129 D CA -0.628 53.255 54.000 -0.196 0.000 0.964 129 D CB 0.481 41.140 40.800 -0.235 0.000 1.463 129 D HN 0.248 nan 8.370 nan 0.000 0.573 130 N N 2.351 120.933 118.700 -0.196 0.000 2.268 130 N HA -0.009 4.731 4.740 -0.000 0.000 0.204 130 N C -0.331 175.070 175.510 -0.181 0.000 1.124 130 N CA -0.028 52.962 53.050 -0.100 0.000 0.838 130 N CB -0.721 37.758 38.487 -0.013 0.000 0.994 130 N HN 0.527 nan 8.380 nan 0.000 0.489 131 H N -0.982 117.978 119.070 -0.183 0.000 2.677 131 H HA -0.149 4.407 4.556 -0.000 0.000 0.321 131 H C -0.655 174.359 175.328 -0.523 0.000 1.171 131 H CA 1.120 56.835 56.048 -0.554 0.000 1.139 131 H CB -1.884 27.066 29.762 -1.353 0.000 1.515 131 H HN 0.475 nan 8.280 nan 0.000 0.423 132 S N -0.810 114.880 115.700 -0.016 0.000 2.565 132 S HA 0.199 4.669 4.470 -0.000 0.000 0.274 132 S C -0.222 174.407 174.600 0.049 0.000 1.144 132 S CA -0.872 57.321 58.200 -0.013 0.000 0.849 132 S CB 1.433 64.611 63.200 -0.037 0.000 1.103 132 S HN 0.260 nan 8.310 nan 0.000 0.455 133 D N 2.135 122.545 120.400 0.016 0.000 2.319 133 D HA 0.242 4.882 4.640 -0.000 0.000 0.230 133 D C -0.204 176.083 176.300 -0.021 0.000 1.094 133 D CA 0.702 54.693 54.000 -0.016 0.000 0.856 133 D CB 0.021 40.808 40.800 -0.022 0.000 0.915 133 D HN 0.477 nan 8.370 nan 0.000 0.517 134 M N 0.281 119.875 119.600 -0.011 0.000 2.386 134 M HA 0.208 4.688 4.480 -0.000 0.000 0.293 134 M C -1.935 174.363 176.300 -0.002 0.000 1.120 134 M CA -1.695 53.601 55.300 -0.007 0.000 0.909 134 M CB 3.260 35.861 32.600 0.002 0.000 1.661 134 M HN -0.363 nan 8.290 nan 0.000 0.452 135 P HA -0.023 nan 4.420 nan 0.000 0.225 135 P C -0.431 176.859 177.300 -0.016 0.000 1.156 135 P CA 1.018 64.114 63.100 -0.006 0.000 0.787 135 P CB 0.445 32.144 31.700 -0.002 0.000 0.802 136 K N 0.115 120.499 120.400 -0.026 0.000 2.207 136 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 136 K C -0.018 176.545 176.600 -0.063 0.000 0.941 136 K CA -0.862 55.401 56.287 -0.039 0.000 0.825 136 K CB 2.220 34.696 32.500 -0.040 0.000 1.119 136 K HN -0.101 nan 8.250 nan 0.000 0.430 137 A N 2.216 124.992 122.820 -0.072 0.000 2.448 137 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 137 A C 0.695 178.162 177.584 -0.195 0.000 1.080 137 A CA -0.077 51.897 52.037 -0.105 0.000 0.779 137 A CB -0.347 18.598 19.000 -0.092 0.000 1.026 137 A HN 0.972 nan 8.150 nan 0.000 0.499 138 L N 0.079 121.120 121.223 -0.303 0.000 3.737 138 L HA -0.329 4.011 4.340 -0.000 0.000 0.418 138 L C 1.402 177.837 176.870 -0.726 0.000 1.216 138 L CA 0.549 54.984 54.840 -0.674 0.000 0.915 138 L CB -2.336 39.386 42.059 -0.562 0.000 1.834 138 L HN 1.941 nan 8.230 nan 0.000 0.943 139 G N -1.330 107.241 108.800 -0.380 0.000 2.196 139 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.268 139 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.268 139 G C 1.155 175.977 174.900 -0.130 0.000 0.975 139 G CA 0.806 45.809 45.100 -0.162 0.000 0.648 139 G HN 1.971 nan 8.290 nan 0.000 0.538 140 G N -1.485 107.232 108.800 -0.137 0.000 2.136 140 G HA2 0.112 4.072 3.960 -0.000 0.000 0.242 140 G HA3 0.112 4.072 3.960 -0.000 0.000 0.242 140 G C 1.849 176.719 174.900 -0.051 0.000 0.989 140 G CA 1.084 46.139 45.100 -0.076 0.000 0.682 140 G HN 1.908 nan 8.290 nan 0.000 0.522 141 G N -0.025 108.722 108.800 -0.088 0.000 2.448 141 G HA2 0.386 4.346 3.960 -0.000 0.000 0.219 141 G HA3 0.386 4.346 3.960 -0.000 0.000 0.219 141 G C 1.985 176.981 174.900 0.159 0.000 1.127 141 G CA 1.757 46.840 45.100 -0.028 0.000 0.766 141 G HN 2.182 nan 8.290 nan 0.000 0.552 142 G N 0.083 108.961 108.800 0.128 0.000 2.574 142 G HA2 0.129 4.089 3.960 -0.000 0.000 0.286 142 G HA3 0.129 4.089 3.960 -0.000 0.000 0.286 142 G C 0.720 175.773 174.900 0.254 0.000 1.212 142 G CA 0.852 46.043 45.100 0.152 0.000 0.979 142 G HN 1.540 nan 8.290 nan 0.000 0.557 143 A N 0.071 122.977 122.820 0.143 0.000 2.492 143 A HA 0.534 4.854 4.320 -0.000 0.000 0.236 143 A C 0.906 178.493 177.584 0.006 0.000 1.078 143 A CA 1.241 53.322 52.037 0.073 0.000 0.773 143 A CB 0.081 19.102 19.000 0.035 0.000 1.023 143 A HN 0.855 nan 8.150 nan 0.000 0.504 144 R N 0.692 121.112 120.500 -0.134 0.000 2.229 144 R HA 0.361 4.701 4.340 -0.000 0.000 0.328 144 R C 0.903 177.106 176.300 -0.163 0.000 1.009 144 R CA 0.018 55.929 56.100 -0.315 0.000 0.864 144 R CB 1.234 31.326 30.300 -0.347 0.000 1.085 144 R HN 0.637 nan 8.270 nan 0.000 0.453 145 V N -0.385 119.446 119.914 -0.137 0.000 3.085 145 V HA 0.456 4.576 4.120 -0.000 0.000 0.245 145 V C 0.604 176.636 176.094 -0.103 0.000 1.114 145 V CA 0.548 62.790 62.300 -0.096 0.000 1.108 145 V CB 0.311 32.087 31.823 -0.077 0.000 0.798 145 V HN 0.584 nan 8.190 nan 0.000 0.471 146 A N -0.981 121.771 122.820 -0.114 0.000 2.414 146 A HA 0.832 5.152 4.320 -0.000 0.000 0.306 146 A C -1.030 176.513 177.584 -0.068 0.000 1.054 146 A CA -0.030 51.956 52.037 -0.086 0.000 0.724 146 A CB 1.843 20.789 19.000 -0.090 0.000 1.267 146 A HN 0.723 nan 8.150 nan 0.000 0.418 147 c N 0.683 119.254 118.600 -0.048 0.000 3.086 147 c HA 0.971 5.541 4.570 -0.000 0.000 0.311 147 c C -0.007 174.079 174.090 -0.006 0.000 1.260 147 c CA 0.610 56.917 56.329 -0.036 0.000 1.426 147 c CB 1.233 43.698 42.510 -0.074 0.000 1.826 147 c HN 1.853 nan 8.230 nan 0.000 0.474 148 G N 2.496 111.305 108.800 0.016 0.000 2.759 148 G HA2 0.588 4.548 3.960 -0.000 0.000 0.297 148 G HA3 0.588 4.548 3.960 -0.000 0.000 0.297 148 G C -1.795 173.125 174.900 0.034 0.000 1.434 148 G CA -0.295 44.822 45.100 0.028 0.000 0.980 148 G HN 0.931 nan 8.290 nan 0.000 0.531 149 V N 2.474 122.402 119.914 0.023 0.000 2.439 149 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 149 V C 0.413 176.522 176.094 0.025 0.000 1.039 149 V CA -0.547 61.765 62.300 0.021 0.000 0.913 149 V CB 1.382 33.207 31.823 0.004 0.000 0.983 149 V HN 0.599 nan 8.190 nan 0.000 0.460 150 I N 5.602 126.191 120.570 0.031 0.000 2.363 150 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 150 I C 0.382 176.501 176.117 0.004 0.000 1.075 150 I CA 0.253 61.571 61.300 0.029 0.000 1.333 150 I CB 0.271 38.300 38.000 0.048 0.000 1.415 150 I HN 0.715 nan 8.210 nan 0.000 0.502 151 Q N 0.000 119.801 119.800 0.001 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 151 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481