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 3a95_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.618 176.600 0.031 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 2 V N 5.364 125.282 119.914 0.006 0.000 2.334 2 V HA 0.382 4.499 4.120 -0.004 0.000 0.267 2 V C -0.229 175.901 176.094 0.060 0.000 1.040 2 V CA -0.474 61.890 62.300 0.107 0.000 0.866 2 V CB 0.026 31.910 31.823 0.100 0.000 1.019 2 V HN 0.548 nan 8.190 nan 0.000 0.468 3 F N 2.794 122.778 119.950 0.056 0.000 2.459 3 F HA 0.491 5.014 4.527 -0.008 0.000 0.346 3 F C 1.395 177.156 175.800 -0.065 0.000 1.128 3 F CA 0.534 58.512 58.000 -0.036 0.000 1.268 3 F CB 0.672 39.596 39.000 -0.126 0.000 1.161 3 F HN 0.547 nan 8.300 nan 0.000 0.583 4 G N 2.235 111.077 108.800 0.069 0.000 2.569 4 G HA2 0.139 4.097 3.960 -0.004 0.000 0.249 4 G HA3 0.139 4.097 3.960 -0.004 0.000 0.249 4 G C 0.883 175.661 174.900 -0.202 0.000 1.216 4 G CA -0.540 44.559 45.100 -0.002 0.000 0.845 4 G HN 0.803 nan 8.290 nan 0.000 0.568 5 R N 0.246 120.593 120.500 -0.255 0.000 2.097 5 R HA -0.148 4.189 4.340 -0.004 0.000 0.236 5 R C 2.381 178.547 176.300 -0.223 0.000 1.135 5 R CA 2.246 58.097 56.100 -0.415 0.000 0.934 5 R CB -0.669 29.639 30.300 0.013 0.000 0.846 5 R HN 0.546 nan 8.270 nan 0.000 0.431 6 c N 0.545 119.101 118.600 -0.074 0.000 2.435 6 c HA -0.016 4.552 4.570 -0.004 0.000 0.279 6 c C 2.516 176.593 174.090 -0.022 0.000 1.321 6 c CA 0.649 56.960 56.329 -0.031 0.000 1.752 6 c CB -0.767 41.743 42.510 -0.000 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.623 120.825 120.200 0.003 0.000 2.077 7 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 7 E C 2.045 178.716 176.600 0.118 0.000 0.989 7 E CA 1.120 57.576 56.400 0.094 0.000 0.800 7 E CB -0.161 29.626 29.700 0.145 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 L N 0.797 122.003 121.223 -0.027 0.000 2.056 8 L HA -0.026 4.311 4.340 -0.004 0.000 0.207 8 L C 2.283 179.009 176.870 -0.240 0.000 1.078 8 L CA 2.028 56.662 54.840 -0.343 0.000 0.749 8 L CB -0.710 40.986 42.059 -0.605 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.283 122.443 122.820 -0.155 0.000 1.892 9 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 9 A C 2.466 180.021 177.584 -0.048 0.000 1.188 9 A CA 2.138 54.132 52.037 -0.071 0.000 0.631 9 A CB -1.269 17.722 19.000 -0.015 0.000 0.822 9 A HN 0.577 nan 8.150 nan 0.000 0.447 10 A N -0.386 122.417 122.820 -0.028 0.000 1.902 10 A HA 0.157 4.475 4.320 -0.004 0.000 0.217 10 A C 2.502 180.080 177.584 -0.011 0.000 1.181 10 A CA 2.185 54.216 52.037 -0.010 0.000 0.623 10 A CB -0.972 18.034 19.000 0.010 0.000 0.818 10 A HN 1.094 nan 8.150 nan 0.000 0.443 11 A N -0.723 122.094 122.820 -0.006 0.000 1.898 11 A HA -0.045 4.272 4.320 -0.004 0.000 0.216 11 A C 2.247 179.850 177.584 0.031 0.000 1.181 11 A CA 1.648 53.710 52.037 0.042 0.000 0.620 11 A CB -0.505 18.519 19.000 0.041 0.000 0.819 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.860 118.680 119.600 -0.100 0.000 2.117 12 M HA -0.159 4.318 4.480 -0.004 0.000 0.262 12 M C 2.277 178.510 176.300 -0.112 0.000 1.065 12 M CA 1.968 57.176 55.300 -0.154 0.000 1.114 12 M CB -0.288 32.188 32.600 -0.206 0.000 1.361 12 M HN 0.442 nan 8.290 nan 0.000 0.408 13 K N 0.471 120.829 120.400 -0.069 0.000 2.026 13 K HA -0.203 4.114 4.320 -0.004 0.000 0.208 13 K C 2.119 178.681 176.600 -0.063 0.000 1.048 13 K CA 1.468 57.724 56.287 -0.051 0.000 0.929 13 K CB -0.114 32.372 32.500 -0.023 0.000 0.713 13 K HN 0.159 nan 8.250 nan 0.000 0.439 14 R N -0.367 120.087 120.500 -0.078 0.000 2.127 14 R HA -0.146 4.191 4.340 -0.004 0.000 0.238 14 R C 1.390 177.552 176.300 -0.230 0.000 1.134 14 R CA 1.521 57.530 56.100 -0.152 0.000 0.975 14 R CB -0.121 30.061 30.300 -0.197 0.000 0.865 14 R HN 0.394 nan 8.270 nan 0.000 0.447 15 H N -1.363 117.634 119.070 -0.122 0.000 2.526 15 H HA 0.143 4.697 4.556 -0.005 0.000 0.274 15 H C 0.775 175.990 175.328 -0.189 0.000 0.999 15 H CA 0.861 56.817 56.048 -0.153 0.000 1.157 15 H CB 0.973 30.620 29.762 -0.192 0.000 1.407 15 H HN 0.593 nan 8.280 nan 0.000 0.568 16 G N 0.977 109.730 108.800 -0.078 0.000 2.131 16 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.223 16 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.223 16 G C 1.104 175.936 174.900 -0.113 0.000 0.990 16 G CA 0.274 45.334 45.100 -0.065 0.000 0.671 16 G HN 0.404 nan 8.290 nan 0.000 0.521 17 L N 0.104 121.168 121.223 -0.266 0.000 2.313 17 L HA 0.144 4.482 4.340 -0.004 0.000 0.214 17 L C 1.262 178.044 176.870 -0.146 0.000 1.119 17 L CA 0.410 54.954 54.840 -0.493 0.000 0.809 17 L CB -0.061 41.374 42.059 -1.041 0.000 0.933 17 L HN 0.220 nan 8.230 nan 0.000 0.449 18 D N 1.311 121.707 120.400 -0.008 0.000 2.363 18 D HA -0.024 4.613 4.640 -0.004 0.000 0.263 18 D C 0.391 176.795 176.300 0.173 0.000 1.258 18 D CA 0.410 54.484 54.000 0.123 0.000 0.907 18 D CB -0.035 40.811 40.800 0.076 0.000 1.107 18 D HN 0.209 nan 8.370 nan 0.000 0.495 19 N N 1.498 120.357 118.700 0.264 0.000 2.878 19 N HA -0.311 4.426 4.740 -0.004 0.000 0.247 19 N C -0.634 175.013 175.510 0.229 0.000 1.021 19 N CA 0.265 53.444 53.050 0.214 0.000 0.873 19 N CB -1.781 36.772 38.487 0.109 0.000 1.128 19 N HN 0.464 nan 8.380 nan 0.000 0.571 20 Y N 2.304 122.736 120.300 0.220 0.000 2.632 20 Y HA 0.040 4.589 4.550 -0.002 0.000 0.329 20 Y C 0.999 177.098 175.900 0.332 0.000 1.174 20 Y CA 0.225 58.440 58.100 0.191 0.000 1.469 20 Y CB 0.436 38.931 38.460 0.058 0.000 1.242 20 Y HN 0.023 nan 8.280 nan 0.000 0.540 21 R N 3.809 124.172 120.500 -0.229 0.000 3.610 21 R HA -0.224 4.113 4.340 -0.004 0.000 0.274 21 R C 1.015 177.340 176.300 0.042 0.000 1.123 21 R CA 1.017 57.104 56.100 -0.022 0.000 0.747 21 R CB -2.332 28.076 30.300 0.179 0.000 1.149 21 R HN 1.414 nan 8.270 nan 0.000 0.471 22 G N -1.826 106.972 108.800 -0.005 0.000 2.159 22 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.256 22 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.256 22 G C -0.235 174.551 174.900 -0.189 0.000 0.977 22 G CA 0.434 45.462 45.100 -0.121 0.000 0.652 22 G HN 0.395 nan 8.290 nan 0.000 0.531 23 Y N 2.342 122.716 120.300 0.124 0.000 2.404 23 Y HA 0.518 5.066 4.550 -0.003 0.000 0.344 23 Y C 1.266 177.288 175.900 0.202 0.000 0.970 23 Y CA -0.234 57.906 58.100 0.067 0.000 1.180 23 Y CB 1.124 39.467 38.460 -0.194 0.000 1.138 23 Y HN 0.378 nan 8.280 nan 0.000 0.510 24 S N 2.418 118.264 115.700 0.242 0.000 2.576 24 S HA -0.042 4.425 4.470 -0.004 0.000 0.272 24 S C 1.173 175.972 174.600 0.331 0.000 1.352 24 S CA -0.724 57.621 58.200 0.242 0.000 1.021 24 S CB 0.739 64.038 63.200 0.167 0.000 0.887 24 S HN 0.759 nan 8.310 nan 0.000 0.542 25 L N 2.903 124.309 121.223 0.305 0.000 2.081 25 L HA 0.052 4.389 4.340 -0.004 0.000 0.212 25 L C 2.477 179.516 176.870 0.283 0.000 1.080 25 L CA 2.458 57.492 54.840 0.323 0.000 0.754 25 L CB -1.577 40.589 42.059 0.180 0.000 0.893 25 L HN 1.018 nan 8.230 nan 0.000 0.433 26 G N -0.885 108.058 108.800 0.239 0.000 2.475 26 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.220 26 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.220 26 G C 1.504 176.527 174.900 0.204 0.000 1.125 26 G CA 0.884 46.144 45.100 0.267 0.000 0.755 26 G HN 0.490 nan 8.290 nan 0.000 0.565 27 N N 0.153 118.948 118.700 0.158 0.000 2.120 27 N HA -0.116 4.621 4.740 -0.004 0.000 0.188 27 N C 1.990 177.385 175.510 -0.193 0.000 1.024 27 N CA 1.258 54.345 53.050 0.062 0.000 0.852 27 N CB -0.287 38.192 38.487 -0.013 0.000 1.003 27 N HN 0.606 nan 8.380 nan 0.000 0.424 28 W N 1.081 122.326 121.300 -0.093 0.000 2.418 28 W HA -0.024 4.635 4.660 -0.003 0.000 0.292 28 W C 2.346 178.730 176.519 -0.225 0.000 1.213 28 W CA 0.052 57.249 57.345 -0.247 0.000 1.283 28 W CB -0.625 28.701 29.460 -0.224 0.000 1.119 28 W HN -0.191 nan 8.180 nan 0.000 0.542 29 V N -0.480 119.477 119.914 0.072 0.000 2.358 29 V HA -0.321 3.796 4.120 -0.004 0.000 0.246 29 V C 2.167 178.087 176.094 -0.290 0.000 1.047 29 V CA 1.688 63.986 62.300 -0.004 0.000 1.035 29 V CB -1.197 30.686 31.823 0.100 0.000 0.658 29 V HN 0.415 nan 8.190 nan 0.000 0.452 30 c N 0.522 118.778 118.600 -0.573 0.000 2.413 30 c HA -0.134 4.433 4.570 -0.004 0.000 0.276 30 c C 3.100 176.862 174.090 -0.546 0.000 1.248 30 c CA 0.971 56.650 56.329 -1.084 0.000 1.742 30 c CB -1.207 40.898 42.510 -0.675 0.000 2.017 30 c HN 0.583 nan 8.230 nan 0.000 0.481 31 A N 0.338 123.013 122.820 -0.242 0.000 1.877 31 A HA 0.072 4.389 4.320 -0.004 0.000 0.216 31 A C 2.483 179.935 177.584 -0.219 0.000 1.186 31 A CA 2.344 54.279 52.037 -0.169 0.000 0.620 31 A CB -1.212 17.566 19.000 -0.370 0.000 0.822 31 A HN 0.867 nan 8.150 nan 0.000 0.443 32 A N -0.166 122.525 122.820 -0.215 0.000 1.933 32 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 32 A C 2.049 179.451 177.584 -0.304 0.000 1.175 32 A CA 2.351 54.312 52.037 -0.128 0.000 0.628 32 A CB -0.408 18.618 19.000 0.043 0.000 0.814 32 A HN 0.497 nan 8.150 nan 0.000 0.444 33 K N -0.477 119.533 120.400 -0.650 0.000 2.009 33 K HA -0.124 4.193 4.320 -0.004 0.000 0.210 33 K C 1.263 177.363 176.600 -0.834 0.000 1.049 33 K CA 1.990 57.513 56.287 -1.274 0.000 0.929 33 K CB -0.624 30.841 32.500 -1.726 0.000 0.714 33 K HN 0.363 nan 8.250 nan 0.000 0.440 34 F N 1.122 120.860 119.950 -0.354 0.000 2.512 34 F HA 0.139 4.663 4.527 -0.005 0.000 0.296 34 F C 2.077 177.809 175.800 -0.113 0.000 1.110 34 F CA 0.498 58.380 58.000 -0.197 0.000 1.446 34 F CB -0.119 38.795 39.000 -0.144 0.000 1.092 34 F HN 0.072 nan 8.300 nan 0.000 0.554 35 E N -0.102 120.117 120.200 0.031 0.000 2.051 35 E HA -0.082 4.266 4.350 -0.004 0.000 0.189 35 E C 1.976 178.591 176.600 0.024 0.000 0.979 35 E CA 1.731 58.169 56.400 0.063 0.000 0.803 35 E CB -0.324 29.424 29.700 0.081 0.000 0.761 35 E HN 0.409 nan 8.360 nan 0.000 0.451 36 S N -0.899 114.778 115.700 -0.038 0.000 2.787 36 S HA 0.095 4.562 4.470 -0.004 0.000 0.255 36 S C 0.505 175.068 174.600 -0.062 0.000 1.051 36 S CA 0.129 58.319 58.200 -0.016 0.000 1.124 36 S CB 0.253 63.472 63.200 0.031 0.000 1.104 36 S HN 0.052 nan 8.310 nan 0.000 0.623 37 N N 1.222 119.795 118.700 -0.213 0.000 2.708 37 N HA -0.225 4.512 4.740 -0.004 0.000 0.249 37 N C -0.473 174.926 175.510 -0.185 0.000 1.097 37 N CA 0.955 53.804 53.050 -0.335 0.000 0.710 37 N CB -2.264 36.136 38.487 -0.145 0.000 1.032 37 N HN 0.596 nan 8.380 nan 0.000 0.551 38 F N -3.838 116.100 119.950 -0.019 0.000 2.884 38 F HA -0.255 4.268 4.527 -0.006 0.000 0.294 38 F C 0.762 176.636 175.800 0.123 0.000 0.723 38 F CA 0.592 58.612 58.000 0.034 0.000 1.294 38 F CB -2.099 36.945 39.000 0.074 0.000 1.551 38 F HN 0.369 nan 8.300 nan 0.000 0.363 39 N N 0.987 119.820 118.700 0.221 0.000 2.439 39 N HA 0.271 5.008 4.740 -0.004 0.000 0.249 39 N C 1.224 176.833 175.510 0.164 0.000 1.003 39 N CA 0.663 53.821 53.050 0.180 0.000 0.942 39 N CB 1.221 39.774 38.487 0.109 0.000 1.115 39 N HN 0.233 nan 8.380 nan 0.000 0.505 40 T N 0.784 115.458 114.554 0.199 0.000 2.929 40 T HA -0.135 4.213 4.350 -0.004 0.000 0.271 40 T C 1.005 175.781 174.700 0.127 0.000 1.085 40 T CA 1.220 63.421 62.100 0.168 0.000 1.125 40 T CB -0.062 68.923 68.868 0.195 0.000 0.874 40 T HN 0.567 nan 8.240 nan 0.000 0.494 41 Q N 0.828 120.694 119.800 0.109 0.000 2.403 41 Q HA 0.443 4.780 4.340 -0.004 0.000 0.203 41 Q C 0.804 176.854 176.000 0.082 0.000 0.932 41 Q CA -0.159 55.700 55.803 0.094 0.000 0.945 41 Q CB 0.097 28.879 28.738 0.073 0.000 1.045 41 Q HN 0.709 nan 8.270 nan 0.000 0.511 42 A N 1.867 124.733 122.820 0.077 0.000 2.520 42 A HA 0.244 4.561 4.320 -0.004 0.000 0.245 42 A C 0.421 178.017 177.584 0.020 0.000 1.072 42 A CA 0.296 52.361 52.037 0.047 0.000 0.761 42 A CB 0.083 19.111 19.000 0.047 0.000 1.004 42 A HN 0.228 nan 8.150 nan 0.000 0.499 43 T N 0.567 115.102 114.554 -0.032 0.000 2.900 43 T HA 0.711 5.058 4.350 -0.004 0.000 0.295 43 T C -0.922 173.701 174.700 -0.128 0.000 1.044 43 T CA -1.075 60.936 62.100 -0.149 0.000 0.995 43 T CB 1.570 70.326 68.868 -0.187 0.000 1.072 43 T HN 0.578 nan 8.240 nan 0.000 0.473 44 N N 1.024 119.617 118.700 -0.179 0.000 2.425 44 N HA 0.347 5.084 4.740 -0.004 0.000 0.289 44 N C -1.296 174.140 175.510 -0.124 0.000 1.074 44 N CA -0.755 52.231 53.050 -0.107 0.000 0.905 44 N CB 2.890 41.347 38.487 -0.050 0.000 1.586 44 N HN 0.552 nan 8.380 nan 0.000 0.490 45 R N 1.390 121.838 120.500 -0.086 0.000 2.389 45 R HA 0.276 4.613 4.340 -0.004 0.000 0.295 45 R C -0.200 176.076 176.300 -0.041 0.000 1.075 45 R CA -0.129 55.930 56.100 -0.068 0.000 1.005 45 R CB 0.153 30.425 30.300 -0.046 0.000 0.987 45 R HN 0.460 nan 8.270 nan 0.000 0.452 46 N N 0.737 119.417 118.700 -0.033 0.000 2.476 46 N HA 0.059 4.796 4.740 -0.004 0.000 0.275 46 N C 0.710 176.211 175.510 -0.016 0.000 1.190 46 N CA 0.209 53.250 53.050 -0.015 0.000 0.977 46 N CB 1.342 39.825 38.487 -0.007 0.000 1.200 46 N HN 0.734 nan 8.380 nan 0.000 0.515 47 T N -2.228 112.321 114.554 -0.009 0.000 2.759 47 T HA -0.219 4.128 4.350 -0.004 0.000 0.269 47 T C 0.929 175.619 174.700 -0.016 0.000 1.042 47 T CA 1.487 63.581 62.100 -0.010 0.000 1.140 47 T CB -0.288 68.578 68.868 -0.004 0.000 0.864 47 T HN 0.622 nan 8.240 nan 0.000 0.455 48 D N 1.115 121.502 120.400 -0.022 0.000 2.363 48 D HA 0.209 4.846 4.640 -0.004 0.000 0.226 48 D C 1.682 177.956 176.300 -0.043 0.000 1.020 48 D CA 0.728 54.707 54.000 -0.035 0.000 0.892 48 D CB -0.788 39.984 40.800 -0.047 0.000 0.900 48 D HN 0.696 nan 8.370 nan 0.000 0.531 49 G N -0.059 108.720 108.800 -0.034 0.000 2.194 49 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.236 49 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.236 49 G C 0.477 175.359 174.900 -0.030 0.000 0.987 49 G CA 0.400 45.481 45.100 -0.031 0.000 0.635 49 G HN 0.825 nan 8.290 nan 0.000 0.520 50 S N -0.296 115.381 115.700 -0.040 0.000 2.608 50 S HA 0.711 5.179 4.470 -0.004 0.000 0.261 50 S C 0.062 174.655 174.600 -0.012 0.000 1.314 50 S CA 0.814 59.000 58.200 -0.024 0.000 0.992 50 S CB 1.843 65.012 63.200 -0.053 0.000 0.935 50 S HN 0.772 nan 8.310 nan 0.000 0.564 51 T N 1.133 115.698 114.554 0.018 0.000 2.900 51 T HA 0.494 4.841 4.350 -0.004 0.000 0.295 51 T C -1.635 172.981 174.700 -0.141 0.000 1.044 51 T CA -0.694 61.329 62.100 -0.129 0.000 0.995 51 T CB 1.506 70.219 68.868 -0.258 0.000 1.072 51 T HN 0.612 nan 8.240 nan 0.000 0.473 52 D N 1.239 121.500 120.400 -0.230 0.000 2.168 52 D HA 0.477 5.114 4.640 -0.004 0.000 0.246 52 D C -1.024 175.111 176.300 -0.274 0.000 1.050 52 D CA -0.002 53.949 54.000 -0.082 0.000 0.857 52 D CB 0.920 41.725 40.800 0.008 0.000 1.169 52 D HN 0.402 nan 8.370 nan 0.000 0.453 53 Y N 0.459 120.815 120.300 0.094 0.000 2.391 53 Y HA 0.544 5.101 4.550 0.010 0.000 0.341 53 Y C 1.048 176.998 175.900 0.083 0.000 0.965 53 Y CA -0.452 57.696 58.100 0.080 0.000 1.067 53 Y CB 2.135 40.639 38.460 0.072 0.000 1.199 53 Y HN 0.629 nan 8.280 nan 0.000 0.450 54 G N 1.778 110.700 108.800 0.204 0.000 2.660 54 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.215 54 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.215 54 G C 0.464 175.432 174.900 0.114 0.000 1.345 54 G CA -0.172 45.020 45.100 0.153 0.000 0.877 54 G HN 0.807 nan 8.290 nan 0.000 0.549 55 I N -0.201 120.419 120.570 0.084 0.000 2.454 55 I HA 0.049 4.217 4.170 -0.004 0.000 0.254 55 I C 1.925 178.064 176.117 0.036 0.000 1.156 55 I CA 1.496 62.828 61.300 0.053 0.000 1.433 55 I CB -0.118 37.882 38.000 -0.001 0.000 1.082 55 I HN 0.362 nan 8.210 nan 0.000 0.432 56 L N 0.219 121.485 121.223 0.072 0.000 2.959 56 L HA 0.216 4.553 4.340 -0.004 0.000 0.259 56 L C 0.018 177.088 176.870 0.334 0.000 1.185 56 L CA -0.179 54.737 54.840 0.126 0.000 0.998 56 L CB 0.290 42.394 42.059 0.074 0.000 1.337 56 L HN 0.143 nan 8.230 nan 0.000 0.555 57 Q N 1.057 120.995 119.800 0.229 0.000 2.452 57 Q HA -0.178 4.159 4.340 -0.004 0.000 0.318 57 Q C -0.170 175.980 176.000 0.251 0.000 1.386 57 Q CA 0.956 56.889 55.803 0.217 0.000 0.872 57 Q CB -1.632 27.220 28.738 0.189 0.000 1.151 57 Q HN 0.505 nan 8.270 nan 0.000 0.417 58 I N 0.931 121.660 120.570 0.264 0.000 2.496 58 I HA 0.043 4.211 4.170 -0.004 0.000 0.285 58 I C 1.142 177.459 176.117 0.333 0.000 1.080 58 I CA 0.095 61.539 61.300 0.240 0.000 1.404 58 I CB 0.589 38.702 38.000 0.188 0.000 1.403 58 I HN 0.180 nan 8.210 nan 0.000 0.539 59 N N 3.142 122.074 118.700 0.386 0.000 2.444 59 N HA 0.034 4.771 4.740 -0.004 0.000 0.271 59 N C 1.170 176.893 175.510 0.355 0.000 1.069 59 N CA -0.299 52.966 53.050 0.358 0.000 0.965 59 N CB 0.933 39.619 38.487 0.332 0.000 1.092 59 N HN 0.684 nan 8.380 nan 0.000 0.476 60 S N 2.337 118.203 115.700 0.277 0.000 2.500 60 S HA -0.176 4.292 4.470 -0.004 0.000 0.239 60 S C 2.277 176.854 174.600 -0.038 0.000 0.989 60 S CA 0.929 59.225 58.200 0.160 0.000 0.951 60 S CB -0.341 62.991 63.200 0.220 0.000 0.759 60 S HN 0.713 nan 8.310 nan 0.000 0.523 61 R N 0.547 120.959 120.500 -0.148 0.000 2.096 61 R HA 0.014 4.351 4.340 -0.004 0.000 0.235 61 R C 1.699 177.531 176.300 -0.781 0.000 1.127 61 R CA 1.715 57.500 56.100 -0.525 0.000 0.968 61 R CB -1.579 28.313 30.300 -0.680 0.000 0.861 61 R HN 0.896 nan 8.270 nan 0.000 0.440 62 W N -4.012 117.085 121.300 -0.338 0.000 3.231 62 W HA 0.302 4.957 4.660 -0.008 0.000 0.234 62 W C 1.599 177.685 176.519 -0.723 0.000 1.099 62 W CA -0.727 56.171 57.345 -0.744 0.000 1.467 62 W CB 0.432 29.051 29.460 -1.401 0.000 0.800 62 W HN 0.273 nan 8.180 nan 0.000 0.739 63 W N 0.099 121.513 121.300 0.189 0.000 2.842 63 W HA 0.293 4.945 4.660 -0.012 0.000 0.267 63 W C 0.686 177.238 176.519 0.055 0.000 1.219 63 W CA -0.006 57.410 57.345 0.119 0.000 1.458 63 W CB 0.087 29.611 29.460 0.106 0.000 1.006 63 W HN -0.297 nan 8.180 nan 0.000 0.603 64 c N -1.132 117.586 118.600 0.196 0.000 3.241 64 c HA 0.527 5.094 4.570 -0.004 0.000 0.312 64 c C -0.567 173.522 174.090 -0.002 0.000 1.350 64 c CA -1.267 55.107 56.329 0.074 0.000 1.415 64 c CB 1.063 43.585 42.510 0.019 0.000 1.770 64 c HN 0.240 nan 8.230 nan 0.000 0.466 65 N N 1.036 119.711 118.700 -0.041 0.000 2.426 65 N HA 0.326 5.064 4.740 -0.004 0.000 0.275 65 N C -0.472 174.984 175.510 -0.091 0.000 1.019 65 N CA 0.006 53.024 53.050 -0.053 0.000 0.941 65 N CB 1.240 39.704 38.487 -0.039 0.000 1.123 65 N HN 0.930 nan 8.380 nan 0.000 0.486 66 D N 2.517 122.880 120.400 -0.061 0.000 2.503 66 D HA 0.160 4.798 4.640 -0.004 0.000 0.218 66 D C 1.122 177.419 176.300 -0.006 0.000 1.183 66 D CA 0.179 54.151 54.000 -0.048 0.000 0.827 66 D CB -0.131 40.681 40.800 0.020 0.000 1.034 66 D HN 0.781 nan 8.370 nan 0.000 0.510 67 G N 2.113 110.904 108.800 -0.015 0.000 2.196 67 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.268 67 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.268 67 G C 0.876 175.773 174.900 -0.005 0.000 0.975 67 G CA 0.653 45.746 45.100 -0.011 0.000 0.648 67 G HN 0.674 nan 8.290 nan 0.000 0.538 68 R N -1.071 119.432 120.500 0.005 0.000 2.642 68 R HA 0.452 4.789 4.340 -0.004 0.000 0.435 68 R C -0.361 175.936 176.300 -0.005 0.000 1.046 68 R CA 0.226 56.328 56.100 0.005 0.000 1.103 68 R CB -0.007 30.305 30.300 0.021 0.000 1.425 68 R HN 0.133 nan 8.270 nan 0.000 0.586 69 T N 2.522 117.062 114.554 -0.023 0.000 3.250 69 T HA 0.330 4.677 4.350 -0.004 0.000 0.391 69 T C -2.631 172.020 174.700 -0.081 0.000 1.502 69 T CA -1.499 60.570 62.100 -0.052 0.000 1.320 69 T CB 1.443 70.277 68.868 -0.056 0.000 1.102 69 T HN 0.031 nan 8.240 nan 0.000 0.610 70 P HA 0.217 nan 4.420 nan 0.000 0.262 70 P C 1.194 178.430 177.300 -0.106 0.000 1.182 70 P CA 1.067 64.122 63.100 -0.075 0.000 0.761 70 P CB 0.294 31.959 31.700 -0.059 0.000 0.795 71 G N 1.898 110.637 108.800 -0.102 0.000 2.184 71 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.264 71 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.264 71 G C 0.490 175.282 174.900 -0.179 0.000 0.975 71 G CA 0.384 45.411 45.100 -0.121 0.000 0.642 71 G HN 0.820 nan 8.290 nan 0.000 0.536 72 S N -0.026 115.555 115.700 -0.197 0.000 2.608 72 S HA 0.771 5.238 4.470 -0.004 0.000 0.261 72 S C 0.699 175.184 174.600 -0.193 0.000 1.314 72 S CA -0.238 57.798 58.200 -0.273 0.000 0.992 72 S CB 1.575 64.629 63.200 -0.243 0.000 0.935 72 S HN 0.524 nan 8.310 nan 0.000 0.564 73 R N 0.575 120.953 120.500 -0.205 0.000 2.893 73 R HA 0.484 4.821 4.340 -0.004 0.000 0.245 73 R C -0.667 175.587 176.300 -0.078 0.000 1.192 73 R CA -0.832 55.206 56.100 -0.103 0.000 1.077 73 R CB 0.033 30.302 30.300 -0.051 0.000 1.253 73 R HN 0.802 nan 8.270 nan 0.000 0.505 74 N N 0.919 119.600 118.700 -0.032 0.000 2.703 74 N HA 0.160 4.898 4.740 -0.004 0.000 0.283 74 N C 0.253 175.794 175.510 0.053 0.000 1.851 74 N CA -0.014 53.044 53.050 0.014 0.000 0.826 74 N CB 0.051 38.541 38.487 0.005 0.000 1.239 74 N HN 0.516 nan 8.380 nan 0.000 0.495 75 L N -0.655 120.608 121.223 0.067 0.000 2.275 75 L HA -0.042 4.295 4.340 -0.004 0.000 0.215 75 L C 1.368 178.374 176.870 0.228 0.000 1.119 75 L CA 0.847 55.765 54.840 0.129 0.000 0.790 75 L CB -0.121 41.971 42.059 0.054 0.000 0.919 75 L HN 0.447 nan 8.230 nan 0.000 0.443 76 c N -0.102 118.658 118.600 0.267 0.000 2.697 76 c HA 0.133 4.700 4.570 -0.004 0.000 0.267 76 c C 0.948 175.098 174.090 0.101 0.000 1.278 76 c CA -0.660 55.782 56.329 0.187 0.000 1.708 76 c CB -1.436 41.188 42.510 0.189 0.000 1.860 76 c HN 0.599 nan 8.230 nan 0.000 0.589 77 N N 1.675 120.425 118.700 0.084 0.000 2.725 77 N HA -0.179 4.558 4.740 -0.004 0.000 0.251 77 N C -0.583 174.944 175.510 0.028 0.000 1.031 77 N CA 1.495 54.572 53.050 0.045 0.000 0.720 77 N CB -1.356 37.154 38.487 0.039 0.000 0.930 77 N HN 0.771 nan 8.380 nan 0.000 0.543 78 I N -4.074 116.510 120.570 0.024 0.000 2.802 78 I HA 0.641 4.809 4.170 -0.004 0.000 0.298 78 I C -2.717 173.384 176.117 -0.027 0.000 1.176 78 I CA -2.334 58.965 61.300 -0.000 0.000 1.025 78 I CB 2.901 40.902 38.000 0.002 0.000 1.243 78 I HN -0.293 nan 8.210 nan 0.000 0.424 79 P HA 0.143 nan 4.420 nan 0.000 0.271 79 P C 0.531 177.739 177.300 -0.153 0.000 1.216 79 P CA -0.172 62.876 63.100 -0.088 0.000 0.776 79 P CB 1.162 32.820 31.700 -0.070 0.000 0.881 80 c N 1.572 120.001 118.600 -0.286 0.000 2.410 80 c HA -0.133 4.434 4.570 -0.004 0.000 0.281 80 c C 2.930 176.743 174.090 -0.462 0.000 1.318 80 c CA 1.780 57.768 56.329 -0.569 0.000 1.776 80 c CB -1.910 39.806 42.510 -1.323 0.000 1.942 80 c HN 0.720 nan 8.230 nan 0.000 0.508 81 S N 1.843 117.377 115.700 -0.277 0.000 2.419 81 S HA -0.104 4.363 4.470 -0.004 0.000 0.233 81 S C 1.901 176.471 174.600 -0.050 0.000 1.016 81 S CA 1.303 59.438 58.200 -0.108 0.000 0.974 81 S CB -0.482 62.686 63.200 -0.054 0.000 0.786 81 S HN 0.647 nan 8.310 nan 0.000 0.492 82 A N 1.636 124.419 122.820 -0.062 0.000 2.070 82 A HA 0.199 4.516 4.320 -0.004 0.000 0.220 82 A C 2.099 179.676 177.584 -0.012 0.000 1.159 82 A CA 1.077 53.096 52.037 -0.029 0.000 0.656 82 A CB -0.722 18.259 19.000 -0.031 0.000 0.800 82 A HN 0.595 nan 8.150 nan 0.000 0.453 83 L N -0.891 120.326 121.223 -0.011 0.000 2.599 83 L HA 0.093 4.430 4.340 -0.004 0.000 0.230 83 L C 1.354 178.272 176.870 0.081 0.000 1.141 83 L CA 0.160 55.023 54.840 0.037 0.000 0.877 83 L CB -0.101 42.002 42.059 0.075 0.000 1.009 83 L HN 0.342 nan 8.230 nan 0.000 0.447 84 L N -1.880 119.390 121.223 0.078 0.000 2.640 84 L HA 0.163 4.500 4.340 -0.004 0.000 0.230 84 L C 1.304 178.222 176.870 0.080 0.000 1.123 84 L CA -0.169 54.732 54.840 0.102 0.000 0.900 84 L CB 0.210 42.343 42.059 0.122 0.000 1.146 84 L HN 0.055 nan 8.230 nan 0.000 0.484 85 S N -0.512 115.223 115.700 0.058 0.000 2.573 85 S HA 0.022 4.489 4.470 -0.004 0.000 0.277 85 S C 1.511 176.159 174.600 0.080 0.000 1.346 85 S CA -0.166 58.065 58.200 0.052 0.000 1.034 85 S CB 1.199 64.418 63.200 0.031 0.000 0.879 85 S HN 0.212 nan 8.310 nan 0.000 0.528 86 S N 1.666 117.406 115.700 0.067 0.000 2.419 86 S HA -0.064 4.403 4.470 -0.004 0.000 0.233 86 S C 0.626 175.313 174.600 0.146 0.000 1.016 86 S CA 0.720 58.968 58.200 0.080 0.000 0.974 86 S CB -0.242 62.962 63.200 0.007 0.000 0.786 86 S HN 0.809 nan 8.310 nan 0.000 0.492 87 D N 1.454 121.912 120.400 0.096 0.000 2.295 87 D HA 0.115 4.753 4.640 -0.004 0.000 0.248 87 D C 0.990 177.305 176.300 0.024 0.000 1.154 87 D CA -0.277 53.774 54.000 0.085 0.000 0.857 87 D CB 0.775 41.605 40.800 0.050 0.000 1.117 87 D HN 0.322 nan 8.370 nan 0.000 0.468 88 I N 1.004 121.552 120.570 -0.037 0.000 3.564 88 I HA -0.026 4.141 4.170 -0.004 0.000 0.294 88 I C 1.367 177.273 176.117 -0.352 0.000 1.289 88 I CA -0.209 60.978 61.300 -0.188 0.000 1.325 88 I CB -0.116 37.711 38.000 -0.288 0.000 1.039 88 I HN 0.102 nan 8.210 nan 0.000 0.474 89 T N 2.081 116.412 114.554 -0.372 0.000 2.624 89 T HA -0.276 4.072 4.350 -0.004 0.000 0.268 89 T C 2.134 176.696 174.700 -0.229 0.000 1.041 89 T CA 2.338 64.209 62.100 -0.382 0.000 1.159 89 T CB -0.346 68.457 68.868 -0.108 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.434 90 A N 0.929 123.668 122.820 -0.135 0.000 1.933 90 A HA -0.070 4.248 4.320 -0.004 0.000 0.218 90 A C 2.641 180.165 177.584 -0.100 0.000 1.175 90 A CA 1.938 53.922 52.037 -0.089 0.000 0.628 90 A CB -0.826 18.146 19.000 -0.047 0.000 0.814 90 A HN 0.436 nan 8.150 nan 0.000 0.444 91 S N -0.556 115.075 115.700 -0.115 0.000 2.368 91 S HA -0.115 4.352 4.470 -0.004 0.000 0.225 91 S C 1.912 176.408 174.600 -0.173 0.000 1.030 91 S CA 1.413 59.552 58.200 -0.102 0.000 0.999 91 S CB -0.369 62.779 63.200 -0.088 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.826 122.574 119.914 -0.277 0.000 2.307 92 V HA -0.151 3.967 4.120 -0.004 0.000 0.245 92 V C 2.104 178.001 176.094 -0.328 0.000 1.045 92 V CA 1.543 63.621 62.300 -0.370 0.000 1.024 92 V CB -0.770 30.783 31.823 -0.451 0.000 0.651 92 V HN 0.409 nan 8.190 nan 0.000 0.449 93 N N -0.566 117.990 118.700 -0.239 0.000 2.120 93 N HA -0.176 4.562 4.740 -0.004 0.000 0.188 93 N C 1.846 177.264 175.510 -0.153 0.000 1.024 93 N CA 1.746 54.686 53.050 -0.183 0.000 0.852 93 N CB -0.893 37.529 38.487 -0.107 0.000 1.003 93 N HN 0.539 nan 8.380 nan 0.000 0.424 94 c N 0.936 119.464 118.600 -0.121 0.000 2.446 94 c HA 0.129 4.697 4.570 -0.004 0.000 0.277 94 c C 2.766 176.748 174.090 -0.181 0.000 1.275 94 c CA 0.956 57.223 56.329 -0.104 0.000 1.727 94 c CB -1.244 41.239 42.510 -0.045 0.000 2.010 94 c HN 0.476 nan 8.230 nan 0.000 0.486 95 A N 0.334 123.075 122.820 -0.132 0.000 1.948 95 A HA -0.239 4.078 4.320 -0.004 0.000 0.220 95 A C 2.174 179.726 177.584 -0.053 0.000 1.177 95 A CA 2.030 54.070 52.037 0.005 0.000 0.636 95 A CB -0.601 18.378 19.000 -0.035 0.000 0.815 95 A HN 0.779 nan 8.150 nan 0.000 0.449 96 K N -0.552 119.684 120.400 -0.272 0.000 2.097 96 K HA -0.159 4.159 4.320 -0.004 0.000 0.206 96 K C 2.211 178.802 176.600 -0.014 0.000 1.049 96 K CA 1.610 57.702 56.287 -0.326 0.000 0.933 96 K CB -0.139 31.985 32.500 -0.627 0.000 0.717 96 K HN 0.528 nan 8.250 nan 0.000 0.442 97 K N 1.251 121.607 120.400 -0.074 0.000 2.057 97 K HA -0.106 4.212 4.320 -0.004 0.000 0.206 97 K C 2.019 178.527 176.600 -0.153 0.000 1.050 97 K CA 1.114 57.382 56.287 -0.033 0.000 0.935 97 K CB -0.023 32.483 32.500 0.009 0.000 0.715 97 K HN 0.039 nan 8.250 nan 0.000 0.439 98 I N 0.376 120.670 120.570 -0.460 0.000 2.142 98 I HA -0.252 3.915 4.170 -0.004 0.000 0.240 98 I C 2.274 178.251 176.117 -0.233 0.000 1.078 98 I CA 0.936 61.810 61.300 -0.709 0.000 1.343 98 I CB -0.262 37.093 38.000 -1.075 0.000 1.046 98 I HN 0.041 nan 8.210 nan 0.000 0.405 99 V N -0.062 119.876 119.914 0.040 0.000 3.078 99 V HA -0.169 3.948 4.120 -0.004 0.000 0.265 99 V C 2.027 178.220 176.094 0.164 0.000 1.122 99 V CA 1.880 64.285 62.300 0.175 0.000 1.141 99 V CB -0.139 31.942 31.823 0.430 0.000 0.735 99 V HN 0.365 nan 8.190 nan 0.000 0.498 100 S N 0.515 116.305 115.700 0.151 0.000 2.575 100 S HA -0.011 4.456 4.470 -0.004 0.000 0.215 100 S C 1.306 175.957 174.600 0.084 0.000 0.966 100 S CA 0.582 58.864 58.200 0.137 0.000 0.911 100 S CB -0.077 63.222 63.200 0.164 0.000 0.780 100 S HN 0.949 nan 8.310 nan 0.000 0.514 101 D N 0.507 120.943 120.400 0.061 0.000 2.340 101 D HA 0.217 4.854 4.640 -0.004 0.000 0.220 101 D C 1.270 177.584 176.300 0.023 0.000 1.039 101 D CA 0.797 54.833 54.000 0.059 0.000 0.866 101 D CB -0.175 40.696 40.800 0.118 0.000 0.913 101 D HN 0.358 nan 8.370 nan 0.000 0.523 102 G N 0.287 109.103 108.800 0.026 0.000 2.617 102 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.197 102 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.197 102 G C 0.825 175.740 174.900 0.025 0.000 1.017 102 G CA -0.130 44.982 45.100 0.019 0.000 0.713 102 G HN 0.245 nan 8.290 nan 0.000 0.481 103 N N 1.867 120.574 118.700 0.012 0.000 2.235 103 N HA 0.404 5.141 4.740 -0.004 0.000 0.209 103 N C 1.533 177.065 175.510 0.036 0.000 1.122 103 N CA 1.413 54.477 53.050 0.024 0.000 0.845 103 N CB 0.673 39.161 38.487 0.002 0.000 1.004 103 N HN 1.274 nan 8.380 nan 0.000 0.499 104 G N 1.872 110.699 108.800 0.045 0.000 2.582 104 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.288 104 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.288 104 G C 0.848 175.622 174.900 -0.210 0.000 1.247 104 G CA 0.420 45.546 45.100 0.043 0.000 0.972 104 G HN 0.270 nan 8.290 nan 0.000 0.557 105 M N 1.597 120.786 119.600 -0.686 0.000 2.659 105 M HA 0.029 4.507 4.480 -0.004 0.000 0.243 105 M C 1.991 178.114 176.300 -0.295 0.000 1.111 105 M CA 0.513 55.261 55.300 -0.920 0.000 1.070 105 M CB -0.365 30.732 32.600 -2.506 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.085 119.777 118.700 -0.014 0.000 2.519 106 N HA -0.085 4.653 4.740 -0.004 0.000 0.186 106 N C 1.645 177.219 175.510 0.106 0.000 1.062 106 N CA 1.065 54.258 53.050 0.238 0.000 0.910 106 N CB -0.039 38.577 38.487 0.214 0.000 0.958 106 N HN 0.363 nan 8.380 nan 0.000 0.445 107 A N 0.555 123.335 122.820 -0.066 0.000 2.024 107 A HA -0.125 4.193 4.320 -0.004 0.000 0.220 107 A C 0.746 178.149 177.584 -0.301 0.000 1.164 107 A CA 0.645 52.517 52.037 -0.276 0.000 0.643 107 A CB -0.279 18.354 19.000 -0.612 0.000 0.806 107 A HN 0.311 nan 8.150 nan 0.000 0.451 108 W N -0.017 121.277 121.300 -0.009 0.000 2.317 108 W HA 0.353 5.008 4.660 -0.008 0.000 0.327 108 W C 1.078 177.677 176.519 0.132 0.000 1.036 108 W CA -0.740 56.634 57.345 0.049 0.000 1.419 108 W CB 0.949 30.412 29.460 0.006 0.000 1.253 108 W HN 0.058 nan 8.180 nan 0.000 0.392 109 V N 4.782 124.840 119.914 0.241 0.000 2.392 109 V HA -0.320 3.798 4.120 -0.004 0.000 0.249 109 V C 2.091 178.287 176.094 0.171 0.000 1.059 109 V CA 2.956 65.363 62.300 0.177 0.000 1.051 109 V CB -0.336 31.550 31.823 0.105 0.000 0.658 109 V HN 0.605 nan 8.190 nan 0.000 0.455 110 A N -1.471 121.467 122.820 0.196 0.000 1.969 110 A HA -0.249 4.069 4.320 -0.004 0.000 0.218 110 A C 1.904 179.577 177.584 0.149 0.000 1.169 110 A CA 1.718 53.835 52.037 0.133 0.000 0.635 110 A CB -0.939 18.155 19.000 0.157 0.000 0.810 110 A HN 0.867 nan 8.150 nan 0.000 0.445 111 W N 0.520 121.861 121.300 0.070 0.000 2.379 111 W HA -0.135 4.524 4.660 -0.003 0.000 0.307 111 W C 2.372 178.898 176.519 0.013 0.000 1.200 111 W CA 1.849 59.198 57.345 0.006 0.000 1.297 111 W CB -0.168 29.253 29.460 -0.064 0.000 1.140 111 W HN 0.255 nan 8.180 nan 0.000 0.507 112 R N 0.246 120.842 120.500 0.159 0.000 2.081 112 R HA -0.182 4.155 4.340 -0.004 0.000 0.235 112 R C 1.704 177.877 176.300 -0.212 0.000 1.131 112 R CA 1.870 57.911 56.100 -0.098 0.000 0.960 112 R CB -0.585 29.804 30.300 0.148 0.000 0.856 112 R HN 0.190 nan 8.270 nan 0.000 0.436 113 N N 0.022 118.651 118.700 -0.118 0.000 2.416 113 N HA -0.042 4.696 4.740 -0.004 0.000 0.177 113 N C 1.003 176.391 175.510 -0.204 0.000 1.036 113 N CA 0.904 53.872 53.050 -0.137 0.000 0.901 113 N CB 0.236 38.670 38.487 -0.089 0.000 0.976 113 N HN 0.304 nan 8.380 nan 0.000 0.444 114 R N -1.734 118.615 120.500 -0.251 0.000 2.513 114 R HA 0.324 4.662 4.340 -0.004 0.000 0.245 114 R C 1.000 177.188 176.300 -0.187 0.000 0.908 114 R CA 0.052 55.969 56.100 -0.305 0.000 1.023 114 R CB 0.508 30.442 30.300 -0.611 0.000 1.338 114 R HN 0.114 nan 8.270 nan 0.000 0.575 115 c N 0.520 118.937 118.600 -0.306 0.000 2.553 115 c HA 0.196 4.764 4.570 -0.004 0.000 0.447 115 c C 0.968 174.741 174.090 -0.529 0.000 1.351 115 c CA -0.482 55.662 56.329 -0.308 0.000 2.354 115 c CB 0.144 42.442 42.510 -0.353 0.000 2.905 115 c HN 0.255 nan 8.230 nan 0.000 0.554 116 K N 1.299 121.062 120.400 -1.062 0.000 2.491 116 K HA 0.281 4.599 4.320 -0.004 0.000 0.279 116 K C 1.171 177.548 176.600 -0.372 0.000 1.026 116 K CA 1.298 57.007 56.287 -0.963 0.000 1.070 116 K CB -0.208 31.599 32.500 -1.155 0.000 0.887 116 K HN 0.667 nan 8.250 nan 0.000 0.481 117 G N 2.480 111.171 108.800 -0.182 0.000 2.179 117 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 117 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 117 G C 0.231 175.105 174.900 -0.042 0.000 0.977 117 G CA 0.728 45.782 45.100 -0.078 0.000 0.641 117 G HN 0.851 nan 8.290 nan 0.000 0.533 118 T N -2.161 112.370 114.554 -0.037 0.000 2.862 118 T HA 0.523 4.870 4.350 -0.004 0.000 0.276 118 T C 0.073 174.813 174.700 0.067 0.000 0.974 118 T CA 0.284 62.397 62.100 0.022 0.000 0.966 118 T CB 1.816 70.719 68.868 0.059 0.000 1.072 118 T HN 0.078 nan 8.240 nan 0.000 0.538 119 D N 1.077 121.520 120.400 0.071 0.000 2.545 119 D HA 0.106 4.743 4.640 -0.004 0.000 0.227 119 D C 1.577 177.956 176.300 0.133 0.000 1.150 119 D CA -0.332 53.711 54.000 0.072 0.000 1.046 119 D CB -0.519 40.296 40.800 0.025 0.000 1.098 119 D HN 0.511 nan 8.370 nan 0.000 0.502 120 V N 0.609 120.648 119.914 0.209 0.000 2.759 120 V HA -0.151 3.966 4.120 -0.004 0.000 0.256 120 V C 2.308 178.602 176.094 0.335 0.000 1.080 120 V CA 1.799 64.329 62.300 0.383 0.000 1.101 120 V CB -1.573 30.445 31.823 0.326 0.000 0.698 120 V HN 0.428 nan 8.190 nan 0.000 0.477 121 Q N 0.948 120.857 119.800 0.182 0.000 2.234 121 Q HA -0.060 4.278 4.340 -0.004 0.000 0.206 121 Q C 2.378 178.430 176.000 0.085 0.000 0.980 121 Q CA 2.553 58.436 55.803 0.134 0.000 0.869 121 Q CB -1.245 27.543 28.738 0.084 0.000 0.912 121 Q HN 1.084 nan 8.270 nan 0.000 0.436 122 A N -0.424 122.397 122.820 0.001 0.000 1.986 122 A HA -0.135 4.182 4.320 -0.004 0.000 0.220 122 A C 1.945 179.408 177.584 -0.202 0.000 1.171 122 A CA 1.384 53.325 52.037 -0.159 0.000 0.640 122 A CB -0.875 17.942 19.000 -0.304 0.000 0.811 122 A HN 0.859 nan 8.150 nan 0.000 0.451 123 W N -0.060 121.277 121.300 0.061 0.000 2.595 123 W HA 0.083 4.741 4.660 -0.002 0.000 0.257 123 W C 1.634 178.184 176.519 0.052 0.000 1.267 123 W CA 0.862 58.248 57.345 0.069 0.000 1.300 123 W CB -0.120 29.392 29.460 0.086 0.000 1.120 123 W HN 0.520 nan 8.180 nan 0.000 0.618 124 I N -2.930 117.765 120.570 0.210 0.000 4.081 124 I HA 0.461 4.628 4.170 -0.004 0.000 0.333 124 I C 1.296 177.455 176.117 0.070 0.000 1.413 124 I CA -0.653 60.727 61.300 0.133 0.000 1.110 124 I CB -1.011 37.066 38.000 0.128 0.000 1.082 124 I HN -0.235 nan 8.210 nan 0.000 0.402 125 R N 1.865 122.390 120.500 0.041 0.000 2.538 125 R HA 0.451 4.789 4.340 -0.004 0.000 0.282 125 R C 1.314 177.620 176.300 0.011 0.000 1.009 125 R CA 0.617 56.724 56.100 0.011 0.000 1.063 125 R CB -1.152 29.133 30.300 -0.024 0.000 0.945 125 R HN 0.997 nan 8.270 nan 0.000 0.414 126 G N 0.014 108.820 108.800 0.010 0.000 2.225 126 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.254 126 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.254 126 G C 0.552 175.460 174.900 0.013 0.000 0.988 126 G CA 0.281 45.386 45.100 0.008 0.000 0.625 126 G HN 1.169 nan 8.290 nan 0.000 0.527 127 c N 1.869 120.481 118.600 0.020 0.000 2.601 127 c HA 0.565 5.133 4.570 -0.004 0.000 0.409 127 c C 1.172 175.271 174.090 0.016 0.000 1.293 127 c CA -0.657 55.683 56.329 0.018 0.000 2.101 127 c CB 0.365 42.890 42.510 0.024 0.000 2.639 127 c HN 0.470 nan 8.230 nan 0.000 0.592 128 R N 2.952 123.459 120.500 0.011 0.000 2.325 128 R HA 0.483 4.820 4.340 -0.004 0.000 0.323 128 R C -0.544 175.761 176.300 0.009 0.000 1.177 128 R CA 0.119 56.225 56.100 0.009 0.000 1.018 128 R CB -0.021 30.283 30.300 0.006 0.000 1.070 128 R HN 0.622 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502