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 3l4o_1_E DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQACDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PCLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.725 174.700 0.041 0.000 1.109 7 T CA 0.000 62.126 62.100 0.043 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 3.950 124.373 120.400 0.039 0.000 2.342 8 D HA 0.174 4.813 4.640 -0.001 0.000 0.260 8 D C -1.188 175.145 176.300 0.055 0.000 1.278 8 D CA -1.641 52.383 54.000 0.040 0.000 0.910 8 D CB 1.558 42.378 40.800 0.034 0.000 1.079 8 D HN 0.167 nan 8.370 nan 0.000 0.496 9 P HA -0.071 nan 4.420 nan 0.000 0.223 9 P C 0.950 178.290 177.300 0.067 0.000 1.151 9 P CA 0.640 63.780 63.100 0.065 0.000 0.787 9 P CB 0.451 32.180 31.700 0.048 0.000 0.788 10 R N -0.467 120.065 120.500 0.053 0.000 2.280 10 R HA 0.288 4.627 4.340 -0.001 0.000 0.195 10 R C 1.122 177.456 176.300 0.057 0.000 0.935 10 R CA -0.062 56.066 56.100 0.048 0.000 1.033 10 R CB -0.117 30.203 30.300 0.033 0.000 0.964 10 R HN 0.115 nan 8.270 nan 0.000 0.489 11 A N 2.026 124.884 122.820 0.063 0.000 2.466 11 A HA 0.002 4.321 4.320 -0.001 0.000 0.238 11 A C -0.041 177.602 177.584 0.098 0.000 1.074 11 A CA -0.143 51.933 52.037 0.065 0.000 0.774 11 A CB 0.164 19.196 19.000 0.053 0.000 1.015 11 A HN 0.181 nan 8.150 nan 0.000 0.498 12 K N 1.131 121.584 120.400 0.087 0.000 2.484 12 K HA -0.014 4.305 4.320 -0.001 0.000 0.280 12 K C -0.422 176.285 176.600 0.179 0.000 1.013 12 K CA 0.007 56.368 56.287 0.124 0.000 1.029 12 K CB 0.264 32.811 32.500 0.078 0.000 0.902 12 K HN 0.650 nan 8.250 nan 0.000 0.481 13 W N 4.982 126.301 121.300 0.031 0.000 2.216 13 W HA 0.259 4.917 4.660 -0.002 0.000 0.326 13 W C -1.176 175.375 176.519 0.053 0.000 1.319 13 W CA -0.334 57.040 57.345 0.048 0.000 1.213 13 W CB 0.701 30.197 29.460 0.059 0.000 1.171 13 W HN 0.178 nan 8.180 nan 0.000 0.557 14 V N 9.257 128.867 119.914 -0.508 0.000 2.376 14 V HA 0.279 4.398 4.120 -0.001 0.000 0.287 14 V C -1.675 173.968 176.094 -0.750 0.000 1.015 14 V CA -1.953 60.090 62.300 -0.428 0.000 0.834 14 V CB 1.049 32.736 31.823 -0.225 0.000 1.001 14 V HN 0.472 nan 8.190 nan 0.000 0.428 15 P HA 0.334 nan 4.420 nan 0.000 0.272 15 P C -1.136 176.037 177.300 -0.211 0.000 1.223 15 P CA -0.257 62.512 63.100 -0.552 0.000 0.784 15 P CB 0.893 32.563 31.700 -0.050 0.000 0.923 16 Q N -0.164 119.578 119.800 -0.097 0.000 2.451 16 Q HA 0.564 4.903 4.340 -0.001 0.000 0.281 16 Q C -1.172 174.915 176.000 0.144 0.000 1.099 16 Q CA -0.621 55.191 55.803 0.016 0.000 0.806 16 Q CB 1.054 29.806 28.738 0.024 0.000 1.419 16 Q HN 0.174 nan 8.270 nan 0.000 0.427 17 D N 0.141 120.638 120.400 0.163 0.000 2.980 17 D HA 0.222 4.861 4.640 -0.001 0.000 0.333 17 D C -0.606 175.868 176.300 0.289 0.000 1.356 17 D CA -0.109 54.085 54.000 0.323 0.000 0.847 17 D CB -0.126 40.760 40.800 0.143 0.000 1.122 17 D HN 0.679 nan 8.370 nan 0.000 0.475 18 N N -0.951 117.904 118.700 0.259 0.000 2.145 18 N HA 0.141 4.880 4.740 -0.001 0.000 0.219 18 N C -0.755 174.824 175.510 0.115 0.000 1.266 18 N CA -0.367 52.775 53.050 0.154 0.000 0.902 18 N CB 0.736 39.277 38.487 0.090 0.000 1.078 18 N HN -0.038 nan 8.380 nan 0.000 0.513 19 D N 0.477 120.961 120.400 0.141 0.000 2.613 19 D HA 0.141 4.780 4.640 -0.001 0.000 0.230 19 D C 0.475 176.717 176.300 -0.097 0.000 1.365 19 D CA -0.629 53.384 54.000 0.021 0.000 0.976 19 D CB 1.219 42.051 40.800 0.054 0.000 1.415 19 D HN 0.182 nan 8.370 nan 0.000 0.589 20 I N 0.459 120.788 120.570 -0.401 0.000 3.111 20 I HA 0.043 4.212 4.170 -0.001 0.000 0.272 20 I C 1.032 177.082 176.117 -0.112 0.000 1.268 20 I CA 0.479 61.307 61.300 -0.786 0.000 1.467 20 I CB 0.106 37.605 38.000 -0.835 0.000 1.087 20 I HN 0.215 nan 8.210 nan 0.000 0.467 21 Q N 1.781 121.566 119.800 -0.025 0.000 2.403 21 Q HA 0.357 4.696 4.340 -0.001 0.000 0.203 21 Q C 0.746 176.818 176.000 0.120 0.000 0.932 21 Q CA 0.102 55.940 55.803 0.058 0.000 0.945 21 Q CB 0.438 29.186 28.738 0.018 0.000 1.045 21 Q HN 0.680 nan 8.270 nan 0.000 0.511 22 A N -0.402 122.519 122.820 0.169 0.000 2.295 22 A HA 0.191 4.511 4.320 -0.001 0.000 0.318 22 A C 0.683 178.467 177.584 0.334 0.000 1.134 22 A CA -0.638 51.517 52.037 0.197 0.000 0.827 22 A CB 0.875 19.970 19.000 0.158 0.000 1.136 22 A HN 0.360 nan 8.150 nan 0.000 0.493 23 C N 0.476 119.951 119.300 0.291 0.000 2.500 23 C HA -0.005 4.454 4.460 -0.001 0.000 0.273 23 C C 1.469 176.798 174.990 0.564 0.000 1.428 23 C CA 0.977 60.224 59.018 0.382 0.000 1.766 23 C CB -1.310 26.593 27.740 0.272 0.000 1.817 23 C HN 0.910 nan 8.230 nan 0.000 0.543 24 D N -1.284 119.346 120.400 0.383 0.000 2.340 24 D HA -0.036 4.603 4.640 -0.001 0.000 0.217 24 D C 0.416 176.805 176.300 0.149 0.000 1.081 24 D CA -0.422 53.671 54.000 0.156 0.000 0.842 24 D CB -0.762 39.913 40.800 -0.209 0.000 0.934 24 D HN 0.488 nan 8.370 nan 0.000 0.511 25 Y N 2.615 123.032 120.300 0.195 0.000 2.811 25 Y HA -0.057 4.494 4.550 0.000 0.000 0.334 25 Y C 1.741 177.714 175.900 0.122 0.000 1.247 25 Y CA -0.715 57.411 58.100 0.043 0.000 1.526 25 Y CB 0.536 38.884 38.460 -0.186 0.000 1.284 25 Y HN 0.162 nan 8.280 nan 0.000 0.586 26 W N 5.930 126.752 121.300 -0.796 0.000 2.374 26 W HA -0.146 4.513 4.660 -0.002 0.000 0.288 26 W C 0.901 177.355 176.519 -0.109 0.000 1.218 26 W CA 1.382 58.570 57.345 -0.261 0.000 1.245 26 W CB -0.511 28.778 29.460 -0.286 0.000 1.126 26 W HN 0.595 nan 8.180 nan 0.000 0.545 27 R N -0.046 119.576 120.500 -1.463 0.000 2.280 27 R HA -0.083 4.256 4.340 -0.001 0.000 0.207 27 R C 1.070 177.324 176.300 -0.077 0.000 1.043 27 R CA 0.840 56.352 56.100 -0.980 0.000 1.006 27 R CB -0.503 29.172 30.300 -1.042 0.000 0.885 27 R HN 0.231 nan 8.270 nan 0.000 0.467 28 H N -0.255 118.891 119.070 0.127 0.000 2.567 28 H HA 0.031 4.586 4.556 -0.002 0.000 0.294 28 H C 1.879 177.233 175.328 0.043 0.000 1.050 28 H CA -0.671 55.525 56.048 0.246 0.000 1.168 28 H CB -0.569 29.367 29.762 0.291 0.000 1.422 28 H HN 0.335 nan 8.280 nan 0.000 0.562 29 c N -1.336 117.314 118.600 0.083 0.000 2.419 29 c HA 0.035 4.604 4.570 -0.001 0.000 0.283 29 c C 1.781 175.646 174.090 -0.375 0.000 1.373 29 c CA 0.717 56.754 56.329 -0.486 0.000 1.781 29 c CB -0.507 41.877 42.510 -0.210 0.000 1.886 29 c HN 0.398 nan 8.230 nan 0.000 0.520 30 S N -0.573 115.050 115.700 -0.129 0.000 2.977 30 S HA 0.429 4.898 4.470 -0.001 0.000 0.250 30 S C -0.112 174.086 174.600 -0.669 0.000 1.005 30 S CA -0.521 57.508 58.200 -0.285 0.000 1.081 30 S CB -0.479 62.691 63.200 -0.051 0.000 1.018 30 S HN 0.608 nan 8.310 nan 0.000 0.539 31 I N 1.977 122.179 120.570 -0.613 0.000 2.638 31 I HA 0.304 4.473 4.170 -0.001 0.000 0.286 31 I C -0.670 175.243 176.117 -0.339 0.000 1.088 31 I CA 0.122 61.056 61.300 -0.611 0.000 1.397 31 I CB 0.752 38.576 38.000 -0.294 0.000 1.414 31 I HN 0.180 nan 8.210 nan 0.000 0.566 32 D N 5.024 125.256 120.400 -0.280 0.000 2.686 32 D HA 0.648 5.287 4.640 -0.001 0.000 0.249 32 D C -0.224 175.944 176.300 -0.220 0.000 1.260 32 D CA 0.460 54.332 54.000 -0.214 0.000 0.910 32 D CB 1.371 42.044 40.800 -0.210 0.000 1.323 32 D HN 0.836 nan 8.370 nan 0.000 0.561 33 G N 3.516 112.221 108.800 -0.158 0.000 2.181 33 G HA2 0.001 3.960 3.960 -0.001 0.000 0.098 33 G HA3 0.001 3.960 3.960 -0.001 0.000 0.098 33 G C -1.281 173.646 174.900 0.044 0.000 1.237 33 G CA -0.674 44.378 45.100 -0.080 0.000 1.238 33 G HN 0.577 nan 8.290 nan 0.000 0.468 34 N N -0.641 118.140 118.700 0.136 0.000 2.242 34 N HA 0.666 5.405 4.740 -0.001 0.000 0.292 34 N C -0.890 174.587 175.510 -0.055 0.000 1.125 34 N CA -0.594 52.462 53.050 0.010 0.000 0.783 34 N CB 2.336 40.809 38.487 -0.023 0.000 1.558 34 N HN 0.565 nan 8.380 nan 0.000 0.472 35 I N 1.245 121.753 120.570 -0.104 0.000 2.352 35 I HA 0.095 4.264 4.170 -0.001 0.000 0.290 35 I C 0.884 176.952 176.117 -0.081 0.000 1.036 35 I CA -0.392 60.827 61.300 -0.136 0.000 1.336 35 I CB 0.548 38.454 38.000 -0.157 0.000 1.407 35 I HN 0.715 nan 8.210 nan 0.000 0.497 36 c N 3.578 122.143 118.600 -0.059 0.000 2.411 36 c HA -0.177 4.393 4.570 -0.001 0.000 0.279 36 c C 2.334 176.410 174.090 -0.024 0.000 1.288 36 c CA 1.073 57.376 56.329 -0.044 0.000 1.764 36 c CB -0.987 41.511 42.510 -0.020 0.000 1.974 36 c HN 0.919 nan 8.230 nan 0.000 0.498 37 D N -0.448 119.941 120.400 -0.018 0.000 2.271 37 D HA -0.135 4.504 4.640 -0.001 0.000 0.207 37 D C 1.636 177.928 176.300 -0.014 0.000 0.983 37 D CA 1.083 55.072 54.000 -0.017 0.000 0.878 37 D CB -0.136 40.650 40.800 -0.024 0.000 0.920 37 D HN 0.506 nan 8.370 nan 0.000 0.479 38 c N -0.325 118.265 118.600 -0.018 0.000 2.626 38 c HA 0.219 4.788 4.570 -0.001 0.000 0.266 38 c C 1.570 175.660 174.090 0.001 0.000 1.317 38 c CA 0.487 56.809 56.329 -0.011 0.000 1.716 38 c CB -1.146 41.353 42.510 -0.017 0.000 1.819 38 c HN 0.405 nan 8.230 nan 0.000 0.578 39 S N -1.001 114.706 115.700 0.013 0.000 2.843 39 S HA 0.491 4.960 4.470 -0.001 0.000 0.249 39 S C 0.909 175.554 174.600 0.075 0.000 1.047 39 S CA 0.580 58.819 58.200 0.066 0.000 1.042 39 S CB 0.068 63.343 63.200 0.125 0.000 0.936 39 S HN 0.842 nan 8.310 nan 0.000 0.531 40 G N -0.058 108.760 108.800 0.031 0.000 2.179 40 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.220 40 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.220 40 G C 0.567 175.463 174.900 -0.006 0.000 0.990 40 G CA -0.155 44.953 45.100 0.012 0.000 0.646 40 G HN 1.059 nan 8.290 nan 0.000 0.517 41 G N -0.169 108.629 108.800 -0.004 0.000 2.582 41 G HA2 0.835 4.794 3.960 -0.001 0.000 0.232 41 G HA3 0.835 4.794 3.960 -0.001 0.000 0.232 41 G C 0.503 175.393 174.900 -0.017 0.000 1.458 41 G CA 0.998 46.088 45.100 -0.018 0.000 1.062 41 G HN 1.730 nan 8.290 nan 0.000 0.566 42 S N -2.203 113.486 115.700 -0.018 0.000 2.840 42 S HA 0.388 4.857 4.470 -0.001 0.000 0.307 42 S C 0.971 175.561 174.600 -0.016 0.000 1.180 42 S CA -0.127 58.060 58.200 -0.021 0.000 0.846 42 S CB 0.987 64.173 63.200 -0.024 0.000 1.233 42 S HN 0.720 nan 8.310 nan 0.000 0.548 43 L N 1.449 122.656 121.223 -0.026 0.000 2.043 43 L HA 0.009 4.348 4.340 -0.001 0.000 0.212 43 L C 1.898 178.772 176.870 0.006 0.000 1.075 43 L CA 2.953 57.786 54.840 -0.012 0.000 0.752 43 L CB -0.981 41.047 42.059 -0.051 0.000 0.891 43 L HN 1.094 nan 8.230 nan 0.000 0.432 44 T N -3.876 110.671 114.554 -0.011 0.000 3.288 44 T HA 0.346 4.696 4.350 -0.001 0.000 0.293 44 T C 0.194 174.885 174.700 -0.014 0.000 1.008 44 T CA -0.648 61.444 62.100 -0.013 0.000 0.929 44 T CB -0.424 68.429 68.868 -0.024 0.000 1.152 44 T HN 0.204 nan 8.240 nan 0.000 0.517 45 N N 0.100 118.791 118.700 -0.015 0.000 2.229 45 N HA 0.457 5.196 4.740 -0.001 0.000 0.298 45 N C -0.863 174.631 175.510 -0.027 0.000 1.114 45 N CA -0.425 52.612 53.050 -0.022 0.000 0.776 45 N CB 1.900 40.372 38.487 -0.025 0.000 1.501 45 N HN 0.171 nan 8.380 nan 0.000 0.474 46 c N 1.545 120.121 118.600 -0.039 0.000 2.604 46 c HA 0.408 4.977 4.570 -0.001 0.000 0.396 46 c C -1.755 172.288 174.090 -0.079 0.000 1.282 46 c CA -0.596 55.697 56.329 -0.060 0.000 2.292 46 c CB 0.356 42.817 42.510 -0.082 0.000 2.633 46 c HN 0.538 nan 8.230 nan 0.000 0.620 47 P HA 0.266 nan 4.420 nan 0.000 0.277 47 P C -2.543 174.638 177.300 -0.197 0.000 1.240 47 P CA -1.226 61.800 63.100 -0.123 0.000 0.798 47 P CB -0.387 31.250 31.700 -0.105 0.000 0.979 48 P HA 0.028 nan 4.420 nan 0.000 0.265 48 P C 1.038 178.191 177.300 -0.244 0.000 1.187 48 P CA 1.126 64.142 63.100 -0.141 0.000 0.766 48 P CB -0.050 31.609 31.700 -0.068 0.000 0.820 49 G N 1.149 109.826 108.800 -0.205 0.000 2.258 49 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.233 49 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.233 49 G C 0.385 175.053 174.900 -0.388 0.000 1.006 49 G CA 0.401 45.374 45.100 -0.212 0.000 0.620 49 G HN 0.899 nan 8.290 nan 0.000 0.511 50 T N -1.124 113.101 114.554 -0.547 0.000 2.897 50 T HA 0.732 5.081 4.350 -0.001 0.000 0.278 50 T C -0.426 174.137 174.700 -0.228 0.000 0.981 50 T CA -0.398 61.404 62.100 -0.496 0.000 0.973 50 T CB 2.212 70.731 68.868 -0.583 0.000 1.092 50 T HN 0.217 nan 8.240 nan 0.000 0.543 51 K N 1.261 121.570 120.400 -0.152 0.000 2.426 51 K HA 0.458 4.777 4.320 -0.001 0.000 0.254 51 K C -1.210 175.355 176.600 -0.058 0.000 0.936 51 K CA -0.863 55.376 56.287 -0.080 0.000 0.801 51 K CB 2.159 34.632 32.500 -0.045 0.000 1.139 51 K HN 0.606 nan 8.250 nan 0.000 0.424 52 L N 2.647 123.846 121.223 -0.039 0.000 2.313 52 L HA 0.340 4.679 4.340 -0.001 0.000 0.282 52 L C 0.065 176.941 176.870 0.010 0.000 1.092 52 L CA 0.091 54.920 54.840 -0.018 0.000 0.831 52 L CB 0.571 42.620 42.059 -0.017 0.000 1.159 52 L HN 0.806 nan 8.230 nan 0.000 0.442 53 A N 3.303 126.141 122.820 0.031 0.000 2.386 53 A HA 0.404 4.723 4.320 -0.001 0.000 0.246 53 A C 1.174 178.802 177.584 0.073 0.000 1.089 53 A CA 0.392 52.469 52.037 0.066 0.000 0.790 53 A CB 0.001 19.062 19.000 0.101 0.000 1.042 53 A HN 0.949 nan 8.150 nan 0.000 0.497 54 T N -1.823 112.790 114.554 0.099 0.000 3.015 54 T HA 0.470 4.819 4.350 -0.001 0.000 0.250 54 T C 0.865 175.615 174.700 0.083 0.000 1.057 54 T CA 0.617 62.762 62.100 0.075 0.000 1.066 54 T CB -0.368 68.539 68.868 0.065 0.000 0.959 54 T HN 1.192 nan 8.240 nan 0.000 0.488 55 A N 1.800 124.724 122.820 0.173 0.000 2.313 55 A HA 0.722 5.041 4.320 -0.001 0.000 0.261 55 A C 0.514 178.106 177.584 0.014 0.000 1.090 55 A CA -0.206 51.929 52.037 0.163 0.000 0.807 55 A CB 0.384 19.709 19.000 0.541 0.000 1.055 55 A HN 0.809 nan 8.150 nan 0.000 0.492 59 A N 0.664 123.657 122.820 0.289 0.000 2.594 59 A HA 0.926 5.245 4.320 -0.001 0.000 0.295 59 A C -0.586 177.142 177.584 0.239 0.000 1.071 59 A CA 0.030 52.268 52.037 0.335 0.000 0.685 59 A CB 1.834 21.052 19.000 0.363 0.000 1.285 59 A HN 2.140 nan 8.150 nan 0.000 0.405 60 S N 0.274 116.103 115.700 0.215 0.000 2.422 60 S HA 0.517 4.986 4.470 -0.001 0.000 0.298 60 S C -0.562 174.176 174.600 0.230 0.000 1.118 60 S CA -0.339 57.977 58.200 0.193 0.000 1.083 60 S CB -0.600 62.682 63.200 0.137 0.000 0.971 60 S HN 0.858 nan 8.310 nan 0.000 0.478 61 c N 5.765 124.555 118.600 0.316 0.000 2.345 61 c HA 0.412 4.981 4.570 -0.001 0.000 0.323 61 c C -0.365 174.042 174.090 0.528 0.000 1.276 61 c CA -1.006 55.587 56.329 0.439 0.000 1.543 61 c CB -0.317 42.470 42.510 0.462 0.000 2.211 61 c HN 0.917 nan 8.230 nan 0.000 0.493 62 Y N 3.616 124.107 120.300 0.318 0.000 2.465 62 Y HA 0.208 4.758 4.550 -0.001 0.000 0.331 62 Y C 0.512 176.422 175.900 0.016 0.000 1.102 62 Y CA 0.576 58.756 58.100 0.133 0.000 1.358 62 Y CB 0.229 38.744 38.460 0.092 0.000 1.213 62 Y HN 0.734 nan 8.280 nan 0.000 0.525 63 N N 8.552 126.701 118.700 -0.918 0.000 2.462 63 N HA 0.244 4.983 4.740 -0.001 0.000 0.242 63 N C -2.165 172.642 175.510 -1.172 0.000 1.010 63 N CA -2.572 49.592 53.050 -1.478 0.000 0.939 63 N CB 1.267 38.736 38.487 -1.697 0.000 1.127 63 N HN 0.406 nan 8.380 nan 0.000 0.509 64 P HA -0.017 nan 4.420 nan 0.000 0.237 64 P C 0.763 177.883 177.300 -0.299 0.000 1.178 64 P CA 0.696 63.600 63.100 -0.328 0.000 0.766 64 P CB 0.428 32.099 31.700 -0.048 0.000 0.876 65 T N 0.861 115.172 114.554 -0.406 0.000 2.812 65 T HA -0.079 4.270 4.350 -0.001 0.000 0.264 65 T C 1.052 175.616 174.700 -0.226 0.000 1.042 65 T CA 1.974 63.920 62.100 -0.256 0.000 1.140 65 T CB -0.355 68.384 68.868 -0.215 0.000 0.870 65 T HN 0.354 nan 8.240 nan 0.000 0.445 66 D N -1.222 118.993 120.400 -0.309 0.000 2.527 66 D HA 0.265 4.904 4.640 -0.001 0.000 0.224 66 D C 1.282 177.438 176.300 -0.240 0.000 1.217 66 D CA 0.530 54.405 54.000 -0.208 0.000 0.819 66 D CB -0.469 40.255 40.800 -0.126 0.000 1.061 66 D HN 0.334 nan 8.370 nan 0.000 0.515 67 G N 0.425 108.988 108.800 -0.395 0.000 2.175 67 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.265 67 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.265 67 G C 0.068 174.769 174.900 -0.330 0.000 0.979 67 G CA 0.505 45.411 45.100 -0.323 0.000 0.663 67 G HN 0.464 nan 8.290 nan 0.000 0.533 68 Q N -0.031 119.495 119.800 -0.457 0.000 2.215 68 Q HA 0.637 4.976 4.340 -0.001 0.000 0.256 68 Q C -0.478 175.230 176.000 -0.486 0.000 0.972 68 Q CA -0.422 55.121 55.803 -0.433 0.000 0.889 68 Q CB 1.822 30.214 28.738 -0.577 0.000 1.281 68 Q HN 0.182 nan 8.270 nan 0.000 0.456 69 S N 0.928 116.433 115.700 -0.325 0.000 2.462 69 S HA 0.548 5.017 4.470 -0.001 0.000 0.294 69 S C -1.158 173.290 174.600 -0.254 0.000 1.144 69 S CA -0.454 57.677 58.200 -0.115 0.000 1.088 69 S CB 0.294 63.527 63.200 0.054 0.000 1.009 69 S HN 0.327 nan 8.310 nan 0.000 0.484 70 Y N 1.377 121.765 120.300 0.146 0.000 2.485 70 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 70 Y C -0.427 175.564 175.900 0.151 0.000 0.998 70 Y CA -1.246 56.950 58.100 0.161 0.000 1.059 70 Y CB 0.835 39.458 38.460 0.271 0.000 1.234 70 Y HN 0.320 nan 8.280 nan 0.000 0.461 71 L N 4.388 125.761 121.223 0.250 0.000 2.281 71 L HA 0.282 4.621 4.340 -0.001 0.000 0.285 71 L C -0.586 176.317 176.870 0.056 0.000 1.074 71 L CA -0.583 54.340 54.840 0.137 0.000 0.817 71 L CB 0.265 42.380 42.059 0.093 0.000 1.168 71 L HN 0.406 nan 8.230 nan 0.000 0.434 72 I N 3.749 124.282 120.570 -0.061 0.000 2.330 72 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 72 I C 0.473 176.343 176.117 -0.411 0.000 1.001 72 I CA -0.638 60.465 61.300 -0.329 0.000 1.193 72 I CB 1.181 38.818 38.000 -0.605 0.000 1.345 72 I HN 0.588 nan 8.210 nan 0.000 0.461 73 A N 7.559 130.193 122.820 -0.310 0.000 2.366 73 A HA 0.493 4.812 4.320 -0.001 0.000 0.322 73 A C -0.696 176.753 177.584 -0.226 0.000 1.397 73 A CA -0.408 51.492 52.037 -0.228 0.000 0.984 73 A CB -0.268 18.643 19.000 -0.149 0.000 1.149 73 A HN 0.513 nan 8.150 nan 0.000 0.540 74 Y N 1.477 121.740 120.300 -0.060 0.000 2.511 74 Y HA 0.304 4.853 4.550 -0.002 0.000 0.332 74 Y C 1.140 177.031 175.900 -0.014 0.000 1.177 74 Y CA 0.960 59.051 58.100 -0.014 0.000 1.422 74 Y CB 0.593 39.064 38.460 0.019 0.000 1.271 74 Y HN 0.606 nan 8.280 nan 0.000 0.550 75 R N 1.916 122.512 120.500 0.160 0.000 2.686 75 R HA 0.335 4.674 4.340 -0.001 0.000 0.283 75 R C -1.481 174.913 176.300 0.156 0.000 0.978 75 R CA -1.087 55.089 56.100 0.127 0.000 0.897 75 R CB 1.700 32.034 30.300 0.057 0.000 1.192 75 R HN 0.576 nan 8.270 nan 0.000 0.457 76 D N 0.925 121.430 120.400 0.175 0.000 2.253 76 D HA 0.239 4.878 4.640 -0.001 0.000 0.249 76 D C -0.418 175.898 176.300 0.026 0.000 1.049 76 D CA -0.207 53.871 54.000 0.130 0.000 0.929 76 D CB 1.316 42.245 40.800 0.214 0.000 1.176 76 D HN 0.377 nan 8.370 nan 0.000 0.437 77 c N 1.855 120.421 118.600 -0.056 0.000 2.303 77 c HA 0.607 5.177 4.570 -0.001 0.000 0.326 77 c C 0.324 174.344 174.090 -0.116 0.000 1.285 77 c CA -0.683 55.597 56.329 -0.082 0.000 1.675 77 c CB -0.346 42.119 42.510 -0.075 0.000 2.289 77 c HN 0.561 nan 8.230 nan 0.000 0.512 78 c N 0.972 119.515 118.600 -0.094 0.000 3.044 78 c HA 0.910 5.479 4.570 -0.001 0.000 0.315 78 c C 1.138 175.203 174.090 -0.042 0.000 1.320 78 c CA 0.479 56.773 56.329 -0.059 0.000 1.582 78 c CB 0.967 43.456 42.510 -0.035 0.000 2.039 78 c HN 1.232 nan 8.230 nan 0.000 0.466 79 G N -0.034 108.778 108.800 0.020 0.000 2.141 79 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.242 79 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.242 79 G C -0.651 174.391 174.900 0.237 0.000 0.982 79 G CA 0.398 45.546 45.100 0.079 0.000 0.662 79 G HN 0.635 nan 8.290 nan 0.000 0.527 80 Y N -0.312 119.937 120.300 -0.086 0.000 2.553 80 Y HA 0.641 5.190 4.550 -0.002 0.000 0.347 80 Y C 0.320 176.234 175.900 0.024 0.000 1.019 80 Y CA -2.125 55.920 58.100 -0.092 0.000 1.032 80 Y CB 1.379 39.648 38.460 -0.318 0.000 1.284 80 Y HN 0.106 nan 8.280 nan 0.000 0.466 81 N N 0.532 119.304 118.700 0.120 0.000 2.374 81 N HA -0.030 4.709 4.740 -0.001 0.000 0.241 81 N C -0.476 175.179 175.510 0.242 0.000 1.262 81 N CA 0.204 53.329 53.050 0.126 0.000 0.880 81 N CB 0.738 39.250 38.487 0.043 0.000 1.105 81 N HN 0.548 nan 8.380 nan 0.000 0.438 82 V N 2.476 122.486 119.914 0.160 0.000 2.681 82 V HA -0.114 4.005 4.120 -0.001 0.000 0.306 82 V C 1.751 177.862 176.094 0.028 0.000 1.077 82 V CA 1.126 63.487 62.300 0.103 0.000 1.224 82 V CB 0.197 32.112 31.823 0.153 0.000 0.879 82 V HN 0.910 nan 8.190 nan 0.000 0.494 83 S N 4.591 120.161 115.700 -0.217 0.000 2.399 83 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 83 S C 1.731 176.309 174.600 -0.037 0.000 1.022 83 S CA 1.273 59.363 58.200 -0.183 0.000 0.983 83 S CB -0.630 62.298 63.200 -0.453 0.000 0.803 83 S HN 2.548 nan 8.310 nan 0.000 0.480 84 G N 1.206 109.987 108.800 -0.033 0.000 2.184 84 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 84 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 84 G C 0.124 175.017 174.900 -0.010 0.000 0.975 84 G CA 0.380 45.477 45.100 -0.006 0.000 0.642 84 G HN 0.693 nan 8.290 nan 0.000 0.536 85 R N -1.196 119.288 120.500 -0.028 0.000 2.589 85 R HA 0.549 4.888 4.340 -0.001 0.000 0.293 85 R C 0.869 177.155 176.300 -0.024 0.000 0.963 85 R CA -0.273 55.817 56.100 -0.017 0.000 0.905 85 R CB 1.214 31.507 30.300 -0.011 0.000 1.144 85 R HN 0.630 nan 8.270 nan 0.000 0.459 86 c N 1.842 120.437 118.600 -0.008 0.000 3.727 86 c HA -0.075 4.494 4.570 -0.001 0.000 0.293 86 c C -1.772 172.310 174.090 -0.014 0.000 1.339 86 c CA -0.775 55.551 56.329 -0.004 0.000 2.150 86 c CB -2.491 40.014 42.510 -0.008 0.000 1.383 86 c HN 0.656 nan 8.230 nan 0.000 0.614 87 P HA 0.415 nan 4.420 nan 0.000 0.271 87 P C -0.032 177.266 177.300 -0.003 0.000 1.216 87 P CA 0.355 63.450 63.100 -0.007 0.000 0.776 87 P CB 1.171 32.870 31.700 -0.003 0.000 0.881 88 C N 4.564 123.851 119.300 -0.022 0.000 2.985 88 C HA 0.690 5.149 4.460 -0.001 0.000 0.332 88 C C -1.711 173.248 174.990 -0.051 0.000 1.164 88 C CA -0.546 58.465 59.018 -0.011 0.000 1.347 88 C CB 0.985 28.715 27.740 -0.017 0.000 1.764 88 C HN 0.579 nan 8.230 nan 0.000 0.489 89 L N 6.561 127.757 121.223 -0.045 0.000 2.504 89 L HA 0.667 5.006 4.340 -0.001 0.000 0.265 89 L C -1.285 175.518 176.870 -0.110 0.000 0.975 89 L CA 0.071 54.857 54.840 -0.091 0.000 0.864 89 L CB 1.120 43.134 42.059 -0.075 0.000 1.212 89 L HN 0.792 nan 8.230 nan 0.000 0.416 90 N N 2.234 120.820 118.700 -0.191 0.000 2.312 90 N HA 0.710 5.449 4.740 -0.001 0.000 0.296 90 N C -0.527 174.816 175.510 -0.278 0.000 1.193 90 N CA -0.111 52.752 53.050 -0.312 0.000 0.773 90 N CB 2.294 40.428 38.487 -0.590 0.000 1.435 90 N HN 0.558 nan 8.380 nan 0.000 0.484 91 T N -2.717 111.678 114.554 -0.266 0.000 3.748 91 T HA 0.192 4.541 4.350 -0.001 0.000 0.281 91 T C -0.482 174.134 174.700 -0.140 0.000 0.977 91 T CA -0.589 61.413 62.100 -0.164 0.000 1.056 91 T CB 0.052 68.858 68.868 -0.104 0.000 1.138 91 T HN 0.149 nan 8.240 nan 0.000 0.498 92 E N 1.600 121.685 120.200 -0.192 0.000 2.299 92 E HA 0.411 4.760 4.350 -0.001 0.000 0.272 92 E C 1.432 178.003 176.600 -0.049 0.000 1.043 92 E CA 0.845 57.178 56.400 -0.112 0.000 0.895 92 E CB 0.787 30.416 29.700 -0.120 0.000 1.011 92 E HN 0.763 nan 8.360 nan 0.000 0.432 93 G N 3.311 112.080 108.800 -0.052 0.000 2.196 93 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.268 93 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.268 93 G C 0.373 175.219 174.900 -0.090 0.000 0.975 93 G CA 0.562 45.607 45.100 -0.092 0.000 0.648 93 G HN 0.515 nan 8.290 nan 0.000 0.538 94 E N 0.514 120.690 120.200 -0.040 0.000 2.290 94 E HA 0.465 4.814 4.350 -0.001 0.000 0.277 94 E C 0.499 177.090 176.600 -0.015 0.000 1.035 94 E CA -0.193 56.212 56.400 0.007 0.000 0.873 94 E CB 0.277 29.971 29.700 -0.010 0.000 1.029 94 E HN 0.444 nan 8.360 nan 0.000 0.419 95 L N 5.199 126.434 121.223 0.019 0.000 2.332 95 L HA 0.482 4.821 4.340 -0.001 0.000 0.269 95 L C -2.051 174.773 176.870 -0.076 0.000 1.016 95 L CA -2.344 52.466 54.840 -0.050 0.000 0.809 95 L CB 1.415 43.437 42.059 -0.061 0.000 1.280 95 L HN 0.408 nan 8.230 nan 0.000 0.447 96 P HA -0.007 nan 4.420 nan 0.000 0.273 96 P C 0.681 177.861 177.300 -0.201 0.000 1.250 96 P CA -0.341 62.665 63.100 -0.156 0.000 0.793 96 P CB 0.760 32.400 31.700 -0.101 0.000 1.011 97 V N 1.227 121.122 119.914 -0.031 0.000 2.594 97 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 97 V C 1.702 177.835 176.094 0.064 0.000 1.069 97 V CA 1.796 64.117 62.300 0.035 0.000 1.082 97 V CB -1.578 30.283 31.823 0.064 0.000 0.680 97 V HN 0.578 nan 8.190 nan 0.000 0.469 98 Y N 0.424 120.765 120.300 0.068 0.000 2.639 98 Y HA 0.196 4.745 4.550 -0.001 0.000 0.297 98 Y C 1.353 177.308 175.900 0.091 0.000 1.151 98 Y CA 0.083 58.223 58.100 0.066 0.000 1.335 98 Y CB -0.344 38.144 38.460 0.048 0.000 0.994 98 Y HN 0.115 nan 8.280 nan 0.000 0.548 99 R N 2.120 122.482 120.500 -0.231 0.000 2.860 99 R HA 0.233 4.573 4.340 -0.001 0.000 0.282 99 R C -2.321 174.016 176.300 0.061 0.000 1.408 99 R CA -1.791 54.283 56.100 -0.043 0.000 1.636 99 R CB 0.231 30.499 30.300 -0.054 0.000 1.187 99 R HN 0.239 nan 8.270 nan 0.000 0.611 100 P HA -0.096 nan 4.420 nan 0.000 0.220 100 P C 0.464 177.883 177.300 0.199 0.000 1.148 100 P CA 0.958 64.197 63.100 0.232 0.000 0.803 100 P CB 0.535 32.414 31.700 0.299 0.000 0.782 101 E N -1.255 118.902 120.200 -0.071 0.000 2.401 101 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 101 E C 0.826 177.106 176.600 -0.534 0.000 1.023 101 E CA 0.958 57.120 56.400 -0.398 0.000 0.859 101 E CB -0.706 28.660 29.700 -0.558 0.000 0.780 101 E HN 0.343 nan 8.360 nan 0.000 0.523 102 F N -0.962 119.007 119.950 0.031 0.000 2.688 102 F HA 0.413 4.940 4.527 -0.002 0.000 0.310 102 F C 0.375 176.210 175.800 0.058 0.000 1.098 102 F CA -0.505 57.510 58.000 0.025 0.000 1.228 102 F CB 0.434 39.428 39.000 -0.010 0.000 1.042 102 F HN -0.184 nan 8.300 nan 0.000 0.557 103 A N 0.941 123.918 122.820 0.262 0.000 2.292 103 A HA 0.534 4.853 4.320 -0.001 0.000 0.319 103 A C 0.531 178.295 177.584 0.301 0.000 1.206 103 A CA -0.426 51.746 52.037 0.225 0.000 0.835 103 A CB 0.256 19.373 19.000 0.195 0.000 1.164 103 A HN 0.269 nan 8.150 nan 0.000 0.505 104 N N 0.664 119.451 118.700 0.144 0.000 2.200 104 N HA 0.021 4.761 4.740 -0.001 0.000 0.224 104 N C -0.414 175.082 175.510 -0.023 0.000 1.179 104 N CA -0.053 53.065 53.050 0.113 0.000 0.877 104 N CB 0.508 38.989 38.487 -0.011 0.000 1.072 104 N HN 0.507 nan 8.380 nan 0.000 0.519 105 D N 0.523 120.888 120.400 -0.058 0.000 2.323 105 D HA 0.107 4.747 4.640 -0.001 0.000 0.209 105 D C 0.487 176.657 176.300 -0.216 0.000 0.973 105 D CA 0.166 54.087 54.000 -0.132 0.000 0.874 105 D CB 0.925 41.666 40.800 -0.099 0.000 0.930 105 D HN 0.386 nan 8.370 nan 0.000 0.521 106 I N 2.298 122.690 120.570 -0.296 0.000 2.588 106 I HA -0.052 4.117 4.170 -0.001 0.000 0.283 106 I C 0.607 176.326 176.117 -0.662 0.000 1.119 106 I CA -0.358 60.606 61.300 -0.559 0.000 1.419 106 I CB 1.020 38.436 38.000 -0.973 0.000 1.394 106 I HN -0.244 nan 8.210 nan 0.000 0.562 107 I N 6.354 126.622 120.570 -0.503 0.000 2.471 107 I HA -0.074 4.095 4.170 -0.001 0.000 0.294 107 I C -0.085 175.741 176.117 -0.484 0.000 1.123 107 I CA 0.098 61.174 61.300 -0.373 0.000 1.336 107 I CB -0.633 37.223 38.000 -0.240 0.000 1.430 107 I HN 0.619 nan 8.210 nan 0.000 0.533 108 W N 5.598 126.863 121.300 -0.059 0.000 1.395 108 W HA 0.172 4.831 4.660 -0.002 0.000 0.451 108 W C 0.907 177.357 176.519 -0.115 0.000 0.619 108 W CA -0.538 56.792 57.345 -0.025 0.000 2.212 108 W CB 0.329 29.843 29.460 0.090 0.000 1.537 108 W HN 0.559 nan 8.180 nan 0.000 0.275 109 c N 0.487 118.936 118.600 -0.252 0.000 3.038 109 c HA 0.200 4.769 4.570 -0.001 0.000 0.279 109 c C 0.893 174.885 174.090 -0.164 0.000 1.276 109 c CA -0.677 55.549 56.329 -0.172 0.000 1.697 109 c CB -1.605 40.791 42.510 -0.191 0.000 2.032 109 c HN 0.184 nan 8.230 nan 0.000 0.636 110 F N 0.928 120.982 119.950 0.173 0.000 2.553 110 F HA 0.408 4.934 4.527 -0.001 0.000 0.356 110 F C 1.632 177.493 175.800 0.102 0.000 1.142 110 F CA 1.561 59.638 58.000 0.129 0.000 1.322 110 F CB -0.136 38.961 39.000 0.160 0.000 1.126 110 F HN 0.358 nan 8.300 nan 0.000 0.599 111 G N 0.639 109.591 108.800 0.254 0.000 2.184 111 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.264 111 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.264 111 G C 0.315 175.269 174.900 0.090 0.000 0.975 111 G CA -0.159 45.030 45.100 0.148 0.000 0.642 111 G HN 1.128 nan 8.290 nan 0.000 0.536 112 A N 0.235 123.099 122.820 0.073 0.000 2.498 112 A HA 0.497 4.816 4.320 -0.001 0.000 0.239 112 A C 0.709 178.310 177.584 0.029 0.000 1.068 112 A CA 0.710 52.767 52.037 0.034 0.000 0.766 112 A CB 0.205 19.211 19.000 0.009 0.000 1.003 112 A HN 0.650 nan 8.150 nan 0.000 0.497 113 E N 0.795 121.005 120.200 0.016 0.000 2.508 113 E HA -0.028 4.321 4.350 -0.001 0.000 0.266 113 E C -0.378 176.229 176.600 0.012 0.000 1.010 113 E CA 0.860 57.267 56.400 0.012 0.000 0.955 113 E CB 0.121 29.822 29.700 0.001 0.000 0.946 113 E HN 0.681 nan 8.360 nan 0.000 0.454 114 D N 2.566 122.976 120.400 0.015 0.000 3.041 114 D HA -0.193 4.446 4.640 -0.001 0.000 0.220 114 D C -0.634 175.678 176.300 0.019 0.000 1.157 114 D CA 1.250 55.260 54.000 0.015 0.000 0.876 114 D CB -1.167 39.640 40.800 0.011 0.000 1.107 114 D HN 0.668 nan 8.370 nan 0.000 0.422 115 D N -2.181 118.235 120.400 0.027 0.000 2.733 115 D HA -0.217 4.422 4.640 -0.001 0.000 0.232 115 D C 0.514 176.824 176.300 0.017 0.000 1.161 115 D CA 1.330 55.350 54.000 0.033 0.000 0.653 115 D CB -1.491 39.333 40.800 0.039 0.000 1.052 115 D HN 0.703 nan 8.370 nan 0.000 0.424 116 A N 0.116 122.941 122.820 0.009 0.000 2.548 116 A HA 0.187 4.507 4.320 -0.001 0.000 0.247 116 A C 1.347 178.917 177.584 -0.024 0.000 1.067 116 A CA 0.441 52.477 52.037 -0.001 0.000 0.757 116 A CB 0.326 19.324 19.000 -0.003 0.000 0.996 116 A HN 0.206 nan 8.150 nan 0.000 0.504 117 M N 1.920 121.503 119.600 -0.030 0.000 2.300 117 M HA 0.068 4.548 4.480 -0.001 0.000 0.313 117 M C 0.747 177.021 176.300 -0.043 0.000 0.988 117 M CA 0.419 55.674 55.300 -0.075 0.000 1.012 117 M CB -0.518 32.029 32.600 -0.088 0.000 1.586 117 M HN 0.815 nan 8.290 nan 0.000 0.562 118 T N -0.945 113.611 114.554 0.003 0.000 2.913 118 T HA 0.282 4.631 4.350 -0.001 0.000 0.297 118 T C -0.570 174.176 174.700 0.077 0.000 1.029 118 T CA -0.352 61.775 62.100 0.045 0.000 1.104 118 T CB 1.292 70.193 68.868 0.056 0.000 0.964 118 T HN 0.188 nan 8.240 nan 0.000 0.532 119 Y N 1.829 122.134 120.300 0.008 0.000 2.350 119 Y HA 0.329 4.879 4.550 -0.000 0.000 0.340 119 Y C 0.936 176.892 175.900 0.094 0.000 1.006 119 Y CA -0.482 57.631 58.100 0.022 0.000 1.166 119 Y CB 0.819 39.264 38.460 -0.026 0.000 1.168 119 Y HN 0.981 nan 8.280 nan 0.000 0.502 120 H N 4.262 122.879 119.070 -0.755 0.000 2.367 120 H HA 0.277 4.832 4.556 -0.002 0.000 0.304 120 H C -0.154 174.760 175.328 -0.690 0.000 1.023 120 H CA 0.983 56.737 56.048 -0.491 0.000 1.342 120 H CB 0.447 30.059 29.762 -0.250 0.000 1.486 120 H HN 0.703 nan 8.280 nan 0.000 0.596 121 c N -1.535 116.522 118.600 -0.904 0.000 3.295 121 c HA 0.718 5.287 4.570 -0.001 0.000 0.341 121 c C -0.837 173.089 174.090 -0.272 0.000 1.418 121 c CA -0.673 55.327 56.329 -0.547 0.000 1.240 121 c CB 1.377 43.673 42.510 -0.356 0.000 1.562 121 c HN 0.402 nan 8.230 nan 0.000 0.457 122 T N 1.773 116.328 114.554 0.002 0.000 2.863 122 T HA 0.692 5.042 4.350 -0.001 0.000 0.285 122 T C -0.105 174.650 174.700 0.092 0.000 1.009 122 T CA -0.272 61.901 62.100 0.122 0.000 0.989 122 T CB 1.158 70.155 68.868 0.214 0.000 1.004 122 T HN 0.942 nan 8.240 nan 0.000 0.455 123 I N -0.769 119.869 120.570 0.113 0.000 2.793 123 I HA 0.758 4.927 4.170 -0.001 0.000 0.313 123 I C -0.080 176.121 176.117 0.140 0.000 0.998 123 I CA -0.682 60.676 61.300 0.096 0.000 1.140 123 I CB 1.832 39.857 38.000 0.041 0.000 1.327 123 I HN 0.397 nan 8.210 nan 0.000 0.491 124 S N 3.799 119.553 115.700 0.091 0.000 2.062 124 S HA 0.391 4.860 4.470 -0.001 0.000 0.163 124 S C -2.438 172.080 174.600 -0.137 0.000 1.612 124 S CA -0.879 57.313 58.200 -0.013 0.000 1.251 124 S CB -0.081 63.225 63.200 0.176 0.000 1.174 124 S HN 0.575 nan 8.310 nan 0.000 0.428 125 P HA 0.429 nan 4.420 nan 0.000 0.284 125 P C -0.458 176.748 177.300 -0.158 0.000 1.258 125 P CA -0.617 62.409 63.100 -0.123 0.000 0.824 125 P CB 1.147 32.799 31.700 -0.079 0.000 1.038 126 I N 2.098 122.598 120.570 -0.117 0.000 2.441 126 I HA 0.022 4.191 4.170 -0.001 0.000 0.287 126 I C 1.562 177.663 176.117 -0.028 0.000 1.049 126 I CA -0.129 61.132 61.300 -0.066 0.000 1.381 126 I CB 1.241 39.203 38.000 -0.064 0.000 1.409 126 I HN 0.193 nan 8.210 nan 0.000 0.523 127 V N 2.147 122.059 119.914 -0.003 0.000 3.477 127 V HA 0.676 4.795 4.120 -0.001 0.000 0.297 127 V C 0.487 176.606 176.094 0.042 0.000 1.433 127 V CA 0.315 62.617 62.300 0.003 0.000 1.052 127 V CB -0.220 31.585 31.823 -0.030 0.000 0.895 127 V HN 0.918 nan 8.190 nan 0.000 0.438 128 G N -0.222 108.638 108.800 0.099 0.000 2.315 128 G HA2 0.390 4.349 3.960 -0.001 0.000 0.294 128 G HA3 0.390 4.349 3.960 -0.001 0.000 0.294 128 G C -1.788 173.207 174.900 0.158 0.000 1.300 128 G CA -0.899 44.266 45.100 0.107 0.000 0.843 128 G HN 0.175 nan 8.290 nan 0.000 0.527 129 K N -0.160 120.288 120.400 0.079 0.000 2.110 129 K HA 0.709 5.028 4.320 -0.001 0.000 0.263 129 K C 0.467 177.066 176.600 -0.001 0.000 0.975 129 K CA -0.027 56.256 56.287 -0.005 0.000 0.895 129 K CB 1.581 34.048 32.500 -0.055 0.000 1.060 129 K HN 0.865 nan 8.250 nan 0.000 0.448 130 A N 1.996 124.793 122.820 -0.038 0.000 2.491 130 A HA 0.335 4.654 4.320 -0.001 0.000 0.261 130 A C -0.263 177.321 177.584 -0.000 0.000 1.101 130 A CA 0.431 52.473 52.037 0.009 0.000 0.772 130 A CB 0.127 19.136 19.000 0.014 0.000 1.043 130 A HN 0.535 nan 8.150 nan 0.000 0.501 131 S N 0.000 115.715 115.700 0.025 0.000 2.498 131 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 131 S CA 0.000 58.215 58.200 0.025 0.000 1.107 131 S CB 0.000 63.205 63.200 0.009 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517