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 1tjg_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSXDK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.333 176.300 0.054 0.000 0.893 1 R CA 0.000 56.121 56.100 0.036 0.000 0.921 1 R CB 0.000 30.322 30.300 0.036 0.000 0.687 2 I N 2.159 122.755 120.570 0.044 0.000 2.353 2 I HA 0.341 4.511 4.170 0.000 0.000 0.293 2 I C -0.219 175.956 176.117 0.098 0.000 0.992 2 I CA 0.022 61.372 61.300 0.083 0.000 1.268 2 I CB 1.899 39.867 38.000 -0.053 0.000 1.387 2 I HN -0.190 nan 8.210 nan 0.000 0.478 3 T N 7.053 121.698 114.554 0.153 0.000 2.886 3 T HA 0.677 5.027 4.350 0.000 0.000 0.292 3 T C -0.620 174.196 174.700 0.193 0.000 1.012 3 T CA -0.532 61.650 62.100 0.136 0.000 0.982 3 T CB 1.819 70.743 68.868 0.093 0.000 1.018 3 T HN 0.184 nan 8.240 nan 0.000 0.451 4 L N 2.426 123.750 121.223 0.169 0.000 2.381 4 L HA 0.717 5.057 4.340 0.000 0.000 0.268 4 L C -0.330 176.618 176.870 0.129 0.000 0.997 4 L CA -0.663 54.284 54.840 0.178 0.000 0.818 4 L CB 2.134 44.277 42.059 0.139 0.000 1.310 4 L HN 0.446 nan 8.230 nan 0.000 0.416 5 K N 1.713 122.182 120.400 0.116 0.000 2.565 5 K HA 0.521 4.841 4.320 0.000 0.000 0.249 5 K C -1.346 175.321 176.600 0.112 0.000 0.958 5 K CA -0.599 55.749 56.287 0.102 0.000 0.806 5 K CB 1.561 34.108 32.500 0.078 0.000 1.194 5 K HN 0.508 nan 8.250 nan 0.000 0.434 6 E N 1.266 121.545 120.200 0.130 0.000 2.301 6 E HA 0.281 4.631 4.350 0.000 0.000 0.275 6 E C -0.899 175.793 176.600 0.153 0.000 1.030 6 E CA -0.340 56.177 56.400 0.195 0.000 0.852 6 E CB 1.615 31.466 29.700 0.250 0.000 1.060 6 E HN 0.542 nan 8.360 nan 0.000 0.401 7 S N 0.720 116.514 115.700 0.156 0.000 2.549 7 S HA 0.946 5.416 4.470 0.000 0.000 0.280 7 S C -0.057 174.576 174.600 0.055 0.000 1.109 7 S CA -0.379 57.872 58.200 0.085 0.000 0.905 7 S CB 2.092 65.329 63.200 0.060 0.000 1.081 7 S HN 0.748 nan 8.310 nan 0.000 0.477 8 G N 0.845 109.656 108.800 0.017 0.000 2.315 8 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 8 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 8 G C -3.492 171.392 174.900 -0.026 0.000 1.300 8 G CA -0.740 44.345 45.100 -0.025 0.000 0.843 8 G HN 0.729 nan 8.290 nan 0.000 0.527 9 P HA 0.311 nan 4.420 nan 0.000 0.280 9 P C -1.999 175.289 177.300 -0.020 0.000 1.244 9 P CA -1.188 61.895 63.100 -0.028 0.000 0.784 9 P CB 2.189 33.869 31.700 -0.034 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C 0.124 177.440 177.300 0.027 0.000 1.161 10 P CA 0.611 63.717 63.100 0.009 0.000 0.788 10 P CB 0.495 32.197 31.700 0.004 0.000 0.822 11 L N -0.020 121.222 121.223 0.032 0.000 2.436 11 L HA 0.501 4.841 4.340 0.000 0.000 0.268 11 L C -1.282 175.616 176.870 0.048 0.000 0.974 11 L CA -0.931 53.949 54.840 0.067 0.000 0.826 11 L CB 2.443 44.563 42.059 0.103 0.000 1.291 11 L HN -0.359 nan 8.230 nan 0.000 0.406 12 V N 3.659 123.602 119.914 0.048 0.000 2.925 12 V HA 0.558 4.678 4.120 0.000 0.000 0.311 12 V C -0.463 175.648 176.094 0.029 0.000 1.104 12 V CA -1.030 61.282 62.300 0.019 0.000 0.954 12 V CB 2.226 34.039 31.823 -0.017 0.000 1.022 12 V HN 0.677 nan 8.190 nan 0.000 0.427 13 K N 2.699 123.106 120.400 0.012 0.000 2.098 13 K HA 0.481 4.801 4.320 0.000 0.000 0.261 13 K C -2.675 173.920 176.600 -0.008 0.000 0.987 13 K CA -1.685 54.604 56.287 0.003 0.000 0.916 13 K CB 0.973 33.470 32.500 -0.004 0.000 1.039 13 K HN 0.357 nan 8.250 nan 0.000 0.455 14 P HA -0.131 nan 4.420 nan 0.000 0.265 14 P C 0.187 177.474 177.300 -0.021 0.000 1.187 14 P CA 0.930 64.020 63.100 -0.017 0.000 0.766 14 P CB 0.412 32.099 31.700 -0.022 0.000 0.820 15 T N -1.868 112.673 114.554 -0.022 0.000 6.424 15 T HA -0.237 4.113 4.350 0.000 0.000 0.279 15 T C 0.276 174.958 174.700 -0.030 0.000 2.176 15 T CA 0.882 62.966 62.100 -0.025 0.000 3.628 15 T CB -2.231 66.623 68.868 -0.023 0.000 1.165 15 T HN 0.534 nan 8.240 nan 0.000 1.080 16 Q N 0.983 120.765 119.800 -0.031 0.000 2.237 16 Q HA 0.589 4.929 4.340 0.000 0.000 0.219 16 Q C -0.160 175.810 176.000 -0.050 0.000 0.999 16 Q CA -0.328 55.454 55.803 -0.036 0.000 0.959 16 Q CB 0.821 29.540 28.738 -0.032 0.000 1.173 16 Q HN 0.399 nan 8.270 nan 0.000 0.527 17 T N 1.626 116.146 114.554 -0.057 0.000 2.767 17 T HA 0.379 4.729 4.350 0.000 0.000 0.288 17 T C -0.853 173.791 174.700 -0.093 0.000 0.963 17 T CA -0.521 61.534 62.100 -0.075 0.000 1.019 17 T CB 0.440 69.266 68.868 -0.070 0.000 0.923 17 T HN 0.231 nan 8.240 nan 0.000 0.468 18 L N 3.953 125.099 121.223 -0.128 0.000 2.295 18 L HA 0.619 4.959 4.340 0.000 0.000 0.285 18 L C -0.278 176.471 176.870 -0.202 0.000 1.035 18 L CA 0.179 54.918 54.840 -0.169 0.000 0.806 18 L CB 1.436 43.360 42.059 -0.225 0.000 1.214 18 L HN 0.549 nan 8.230 nan 0.000 0.426 19 T N 6.543 120.985 114.554 -0.187 0.000 2.815 19 T HA 0.571 4.921 4.350 0.000 0.000 0.289 19 T C -0.489 174.087 174.700 -0.208 0.000 1.000 19 T CA -0.306 61.681 62.100 -0.188 0.000 0.958 19 T CB 0.654 69.452 68.868 -0.117 0.000 0.944 19 T HN 0.442 nan 8.240 nan 0.000 0.442 20 L N 2.767 123.808 121.223 -0.305 0.000 2.334 20 L HA 0.681 5.021 4.340 0.000 0.000 0.276 20 L C 0.103 176.909 176.870 -0.107 0.000 1.014 20 L CA -0.835 53.840 54.840 -0.276 0.000 0.815 20 L CB 2.119 43.824 42.059 -0.590 0.000 1.268 20 L HN 0.535 nan 8.230 nan 0.000 0.428 21 T N 0.657 115.282 114.554 0.118 0.000 2.841 21 T HA 0.274 4.624 4.350 0.000 0.000 0.283 21 T C -1.030 173.901 174.700 0.385 0.000 1.000 21 T CA -0.364 61.875 62.100 0.232 0.000 0.977 21 T CB 1.727 70.662 68.868 0.110 0.000 0.979 21 T HN 0.611 nan 8.240 nan 0.000 0.446 22 c N 3.496 122.352 118.600 0.427 0.000 2.281 22 c HA 0.731 5.301 4.570 0.000 0.000 0.323 22 c C 0.025 174.245 174.090 0.216 0.000 1.270 22 c CA -0.322 56.173 56.329 0.277 0.000 1.559 22 c CB -0.784 41.798 42.510 0.120 0.000 2.239 22 c HN 0.886 nan 8.230 nan 0.000 0.488 23 S N 5.524 121.298 115.700 0.123 0.000 2.451 23 S HA 0.816 5.286 4.470 0.000 0.000 0.301 23 S C -0.671 173.945 174.600 0.026 0.000 1.116 23 S CA -0.392 57.791 58.200 -0.028 0.000 1.093 23 S CB 0.763 63.932 63.200 -0.052 0.000 1.017 23 S HN 0.727 nan 8.310 nan 0.000 0.482 24 F N -0.026 119.874 119.950 -0.082 0.000 2.640 24 F HA 0.940 5.467 4.527 -0.000 0.000 0.324 24 F C -0.162 175.510 175.800 -0.212 0.000 1.077 24 F CA -1.059 56.865 58.000 -0.126 0.000 0.965 24 F CB 1.241 40.134 39.000 -0.179 0.000 1.351 24 F HN 0.519 nan 8.300 nan 0.000 0.487 25 S N -1.174 114.564 115.700 0.064 0.000 2.570 25 S HA 0.701 5.171 4.470 0.000 0.000 0.270 25 S C -0.083 174.563 174.600 0.076 0.000 1.149 25 S CA -0.392 57.797 58.200 -0.018 0.000 0.837 25 S CB 1.110 64.295 63.200 -0.026 0.000 1.124 25 S HN 2.416 nan 8.310 nan 0.000 0.465 26 G N 0.143 108.981 108.800 0.062 0.000 2.195 26 G HA2 -0.023 3.937 3.960 0.000 0.000 0.224 26 G HA3 -0.023 3.937 3.960 0.000 0.000 0.224 26 G C -0.204 174.840 174.900 0.240 0.000 0.990 26 G CA 0.385 45.566 45.100 0.135 0.000 0.639 26 G HN 2.067 nan 8.290 nan 0.000 0.514 27 F N -0.692 119.318 119.950 0.100 0.000 2.713 27 F HA 0.837 5.364 4.527 0.000 0.000 0.311 27 F C -0.616 175.306 175.800 0.204 0.000 1.141 27 F CA -0.892 57.163 58.000 0.092 0.000 0.939 27 F CB 1.181 40.180 39.000 -0.002 0.000 1.325 27 F HN 0.403 nan 8.300 nan 0.000 0.453 28 S N 1.352 117.220 115.700 0.279 0.000 2.501 28 S HA 0.532 5.002 4.470 0.000 0.000 0.301 28 S C -0.187 174.594 174.600 0.302 0.000 1.096 28 S CA -0.549 57.776 58.200 0.208 0.000 1.063 28 S CB 1.481 64.777 63.200 0.160 0.000 1.042 28 S HN 0.845 nan 8.310 nan 0.000 0.494 29 L N 4.629 126.010 121.223 0.262 0.000 2.645 29 L HA 0.348 4.688 4.340 0.000 0.000 0.235 29 L C 1.746 178.719 176.870 0.172 0.000 1.150 29 L CA 0.924 55.899 54.840 0.225 0.000 0.911 29 L CB -0.562 41.638 42.059 0.236 0.000 1.077 29 L HN 0.737 nan 8.230 nan 0.000 0.438 30 S N -1.667 114.134 115.700 0.168 0.000 2.524 30 S HA 0.116 4.586 4.470 0.000 0.000 0.215 30 S C 0.477 175.166 174.600 0.149 0.000 0.986 30 S CA -0.485 57.797 58.200 0.137 0.000 0.911 30 S CB -0.115 63.154 63.200 0.115 0.000 0.805 30 S HN 0.355 nan 8.310 nan 0.000 0.501 31 D N 1.528 122.031 120.400 0.173 0.000 2.389 31 D HA 0.082 4.722 4.640 0.000 0.000 0.247 31 D C -0.231 176.176 176.300 0.179 0.000 1.128 31 D CA -0.135 53.976 54.000 0.185 0.000 0.884 31 D CB 0.394 41.314 40.800 0.200 0.000 1.194 31 D HN 0.288 nan 8.370 nan 0.000 0.441 32 F N 1.440 121.426 119.950 0.060 0.000 2.580 32 F HA 0.115 4.642 4.527 0.000 0.000 0.398 32 F C 1.635 177.453 175.800 0.030 0.000 1.023 32 F CA 1.112 59.135 58.000 0.039 0.000 1.188 32 F CB 0.063 39.077 39.000 0.023 0.000 1.005 32 F HN 0.616 nan 8.300 nan 0.000 0.546 33 G N 3.645 111.990 108.800 -0.759 0.000 2.228 33 G HA2 -0.287 3.673 3.960 0.000 0.000 0.270 33 G HA3 -0.287 3.673 3.960 0.000 0.000 0.270 33 G C 0.287 175.074 174.900 -0.189 0.000 0.976 33 G CA 0.242 44.976 45.100 -0.610 0.000 0.636 33 G HN 0.783 nan 8.290 nan 0.000 0.542 34 V N 0.278 120.132 119.914 -0.101 0.000 3.287 34 V HA 0.578 4.698 4.120 0.000 0.000 0.306 34 V C 1.164 177.205 176.094 -0.089 0.000 1.103 34 V CA 1.020 63.247 62.300 -0.121 0.000 1.159 34 V CB 1.268 33.061 31.823 -0.051 0.000 1.036 34 V HN 1.502 nan 8.190 nan 0.000 0.487 35 G N 0.843 109.386 108.800 -0.429 0.000 2.466 35 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 35 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 35 G C -2.410 172.173 174.900 -0.528 0.000 1.460 35 G CA -0.812 44.061 45.100 -0.378 0.000 0.791 35 G HN 0.545 nan 8.290 nan 0.000 0.505 36 W N -0.359 120.740 121.300 -0.334 0.000 2.702 36 W HA 0.776 5.436 4.660 -0.000 0.000 0.331 36 W C -0.584 175.786 176.519 -0.247 0.000 1.049 36 W CA -0.613 56.609 57.345 -0.205 0.000 1.230 36 W CB 2.260 31.652 29.460 -0.113 0.000 1.408 36 W HN 0.368 nan 8.180 nan 0.000 0.492 37 I N 2.986 123.654 120.570 0.163 0.000 2.686 37 I HA 0.492 4.662 4.170 0.000 0.000 0.295 37 I C -0.343 175.950 176.117 0.294 0.000 1.114 37 I CA -1.156 60.258 61.300 0.191 0.000 1.038 37 I CB 2.042 40.183 38.000 0.236 0.000 1.238 37 I HN 0.408 nan 8.210 nan 0.000 0.420 38 R N 3.494 124.067 120.500 0.122 0.000 2.832 38 R HA 0.826 5.166 4.340 0.000 0.000 0.271 38 R C -0.983 175.346 176.300 0.047 0.000 0.996 38 R CA -0.942 55.075 56.100 -0.138 0.000 0.977 38 R CB 1.593 31.527 30.300 -0.610 0.000 1.168 38 R HN 0.597 nan 8.270 nan 0.000 0.482 39 Q N 2.052 121.858 119.800 0.010 0.000 2.533 39 Q HA 0.360 4.700 4.340 0.000 0.000 0.251 39 Q C -2.462 173.553 176.000 0.025 0.000 0.966 39 Q CA -2.307 53.559 55.803 0.106 0.000 0.714 39 Q CB 2.068 30.979 28.738 0.288 0.000 1.284 39 Q HN 0.504 nan 8.270 nan 0.000 0.478 40 P HA 0.164 nan 4.420 nan 0.000 0.272 40 P C -2.546 174.786 177.300 0.053 0.000 1.230 40 P CA -1.331 61.784 63.100 0.025 0.000 0.788 40 P CB -0.116 31.603 31.700 0.031 0.000 0.949 41 P HA -0.068 nan 4.420 nan 0.000 0.257 41 P C 1.067 178.408 177.300 0.069 0.000 1.162 41 P CA 1.730 64.875 63.100 0.075 0.000 0.762 41 P CB -0.667 31.089 31.700 0.093 0.000 0.753 42 G N 2.074 110.915 108.800 0.068 0.000 2.258 42 G HA2 -0.298 3.662 3.960 0.000 0.000 0.274 42 G HA3 -0.298 3.662 3.960 0.000 0.000 0.274 42 G C 0.172 175.104 174.900 0.053 0.000 1.021 42 G CA 0.331 45.468 45.100 0.060 0.000 0.798 42 G HN 0.531 nan 8.290 nan 0.000 0.507 43 K N -0.915 119.519 120.400 0.056 0.000 2.279 43 K HA 0.823 5.143 4.320 0.000 0.000 0.238 43 K C 0.659 177.292 176.600 0.056 0.000 1.084 43 K CA -0.448 55.870 56.287 0.052 0.000 0.885 43 K CB 1.421 33.951 32.500 0.051 0.000 1.319 43 K HN 0.382 nan 8.250 nan 0.000 0.494 44 A N 0.708 123.561 122.820 0.055 0.000 2.259 44 A HA 0.431 4.751 4.320 0.000 0.000 0.278 44 A C -0.205 177.430 177.584 0.085 0.000 1.107 44 A CA -0.455 51.617 52.037 0.058 0.000 0.828 44 A CB -0.053 18.979 19.000 0.052 0.000 1.111 44 A HN 0.535 nan 8.150 nan 0.000 0.498 45 L N 0.424 121.706 121.223 0.099 0.000 2.397 45 L HA 0.335 4.675 4.340 0.000 0.000 0.271 45 L C 0.593 177.566 176.870 0.171 0.000 1.148 45 L CA 0.191 55.126 54.840 0.159 0.000 0.825 45 L CB 0.531 42.699 42.059 0.182 0.000 1.117 45 L HN 0.813 nan 8.230 nan 0.000 0.456 46 E N 2.332 122.646 120.200 0.190 0.000 2.218 46 E HA 0.128 4.478 4.350 0.000 0.000 0.263 46 E C -1.557 175.192 176.600 0.248 0.000 0.879 46 E CA -0.793 55.722 56.400 0.191 0.000 0.762 46 E CB 1.201 30.974 29.700 0.122 0.000 1.166 46 E HN 0.475 nan 8.360 nan 0.000 0.415 47 W N 6.149 127.509 121.300 0.100 0.000 2.253 47 W HA 0.164 4.824 4.660 -0.000 0.000 0.322 47 W C -0.216 176.370 176.519 0.112 0.000 1.342 47 W CA 0.097 57.499 57.345 0.096 0.000 1.218 47 W CB 0.564 30.064 29.460 0.067 0.000 1.205 47 W HN 0.677 nan 8.180 nan 0.000 0.551 48 L N 4.301 125.235 121.223 -0.483 0.000 2.515 48 L HA 0.576 4.916 4.340 0.000 0.000 0.202 48 L C 0.817 177.260 176.870 -0.713 0.000 1.056 48 L CA 0.326 54.948 54.840 -0.365 0.000 0.847 48 L CB -0.554 41.452 42.059 -0.088 0.000 1.131 48 L HN 0.495 nan 8.230 nan 0.000 0.484 49 A N -0.305 121.833 122.820 -1.138 0.000 2.544 49 A HA 0.684 5.004 4.320 0.000 0.000 0.291 49 A C -1.986 175.198 177.584 -0.667 0.000 1.055 49 A CA -0.322 51.169 52.037 -0.909 0.000 0.651 49 A CB 1.472 20.308 19.000 -0.273 0.000 1.296 49 A HN 0.011 nan 8.150 nan 0.000 0.431 50 I N 0.089 120.432 120.570 -0.380 0.000 2.841 50 I HA 0.754 4.924 4.170 0.000 0.000 0.298 50 I C -1.847 174.055 176.117 -0.360 0.000 1.304 50 I CA -0.857 60.271 61.300 -0.287 0.000 1.019 50 I CB 1.825 39.747 38.000 -0.130 0.000 1.282 50 I HN 0.849 nan 8.210 nan 0.000 0.432 51 I N 5.582 125.901 120.570 -0.419 0.000 2.647 51 I HA 0.499 4.669 4.170 0.000 0.000 0.295 51 I C -1.597 174.260 176.117 -0.434 0.000 1.078 51 I CA -0.383 60.734 61.300 -0.306 0.000 1.048 51 I CB 1.779 39.716 38.000 -0.105 0.000 1.239 51 I HN 0.545 nan 8.210 nan 0.000 0.421 52 Y N 3.238 123.502 120.300 -0.060 0.000 2.602 52 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 52 Y C 1.599 177.469 175.900 -0.050 0.000 1.114 52 Y CA -0.060 57.991 58.100 -0.082 0.000 1.182 52 Y CB 1.600 39.991 38.460 -0.114 0.000 1.305 52 Y HN 0.625 nan 8.280 nan 0.000 0.502 53 S N -0.645 115.128 115.700 0.122 0.000 2.402 53 S HA -0.230 4.240 4.470 0.000 0.000 0.233 53 S C 0.934 175.579 174.600 0.075 0.000 1.030 53 S CA 1.777 60.026 58.200 0.082 0.000 1.003 53 S CB -0.566 62.668 63.200 0.058 0.000 0.813 53 S HN 0.821 nan 8.310 nan 0.000 0.477 54 D N 0.123 120.558 120.400 0.057 0.000 2.319 54 D HA 0.127 4.767 4.640 0.000 0.000 0.230 54 D C 0.365 176.702 176.300 0.061 0.000 1.094 54 D CA 0.547 54.575 54.000 0.047 0.000 0.856 54 D CB -0.658 40.144 40.800 0.005 0.000 0.915 54 D HN 0.341 nan 8.370 nan 0.000 0.517 55 D N -0.670 119.779 120.400 0.081 0.000 3.028 55 D HA -0.207 4.433 4.640 0.000 0.000 0.207 55 D C -0.636 175.714 176.300 0.082 0.000 1.100 55 D CA 1.059 55.105 54.000 0.076 0.000 0.995 55 D CB -1.119 39.719 40.800 0.063 0.000 1.108 55 D HN 0.429 nan 8.370 nan 0.000 0.421 56 D N 0.397 120.863 120.400 0.110 0.000 2.399 56 D HA 0.380 5.020 4.640 0.000 0.000 0.241 56 D C 0.164 176.566 176.300 0.170 0.000 1.133 56 D CA 0.377 54.448 54.000 0.119 0.000 0.890 56 D CB 0.492 41.340 40.800 0.079 0.000 1.201 56 D HN 0.429 nan 8.370 nan 0.000 0.432 57 K N 1.233 121.684 120.400 0.084 0.000 2.551 57 K HA 0.680 5.000 4.320 0.000 0.000 0.269 57 K C -0.954 175.569 176.600 -0.130 0.000 0.949 57 K CA -1.194 55.060 56.287 -0.056 0.000 0.849 57 K CB 1.823 34.217 32.500 -0.177 0.000 1.411 57 K HN 0.148 nan 8.250 nan 0.000 0.432 58 R N 1.501 121.864 120.500 -0.228 0.000 2.725 58 R HA 0.427 4.767 4.340 0.000 0.000 0.277 58 R C -1.446 174.675 176.300 -0.298 0.000 0.987 58 R CA -0.761 55.273 56.100 -0.110 0.000 0.901 58 R CB 1.401 31.838 30.300 0.229 0.000 1.207 58 R HN 0.726 nan 8.270 nan 0.000 0.463 59 Y N -0.781 119.621 120.300 0.171 0.000 2.524 59 Y HA 0.311 4.861 4.550 -0.000 0.000 0.344 59 Y C 0.802 176.832 175.900 0.218 0.000 1.012 59 Y CA -0.826 57.318 58.100 0.075 0.000 1.068 59 Y CB 1.999 40.477 38.460 0.029 0.000 1.249 59 Y HN 0.492 nan 8.280 nan 0.000 0.468 60 S N 4.632 120.532 115.700 0.334 0.000 2.525 60 S HA 0.031 4.501 4.470 0.000 0.000 0.285 60 S C -1.277 173.474 174.600 0.252 0.000 1.283 60 S CA -1.133 57.288 58.200 0.368 0.000 1.072 60 S CB 0.497 63.860 63.200 0.271 0.000 0.867 60 S HN 0.538 nan 8.310 nan 0.000 0.492 61 P HA -0.177 nan 4.420 nan 0.000 0.216 61 P C 1.462 178.824 177.300 0.102 0.000 1.153 61 P CA 1.830 65.019 63.100 0.148 0.000 0.858 61 P CB -0.356 31.417 31.700 0.121 0.000 0.789 62 S N -0.739 115.020 115.700 0.099 0.000 2.474 62 S HA -0.036 4.434 4.470 0.000 0.000 0.235 62 S C 1.829 176.460 174.600 0.051 0.000 0.997 62 S CA 0.751 58.992 58.200 0.069 0.000 0.949 62 S CB -1.191 62.051 63.200 0.070 0.000 0.766 62 S HN 0.166 nan 8.310 nan 0.000 0.517 63 L N 0.613 121.872 121.223 0.060 0.000 2.766 63 L HA 0.350 4.690 4.340 0.000 0.000 0.242 63 L C 1.995 178.846 176.870 -0.032 0.000 1.136 63 L CA 0.011 54.864 54.840 0.021 0.000 0.933 63 L CB -0.451 41.631 42.059 0.037 0.000 1.241 63 L HN 0.210 nan 8.230 nan 0.000 0.522 64 N N 1.370 120.067 118.700 -0.006 0.000 2.049 64 N HA -0.278 4.462 4.740 0.000 0.000 0.198 64 N C 1.908 177.304 175.510 -0.190 0.000 1.030 64 N CA 2.687 55.690 53.050 -0.078 0.000 0.870 64 N CB -0.028 38.472 38.487 0.022 0.000 1.045 64 N HN 0.387 nan 8.380 nan 0.000 0.434 65 T N -2.846 111.643 114.554 -0.108 0.000 3.007 65 T HA 0.004 4.354 4.350 0.000 0.000 0.270 65 T C 1.664 176.284 174.700 -0.134 0.000 1.107 65 T CA 0.830 62.863 62.100 -0.111 0.000 1.118 65 T CB -0.192 68.640 68.868 -0.061 0.000 0.889 65 T HN 0.266 nan 8.240 nan 0.000 0.506 66 R N -0.146 120.273 120.500 -0.136 0.000 2.308 66 R HA 0.427 4.767 4.340 0.000 0.000 0.202 66 R C 0.189 176.383 176.300 -0.177 0.000 0.898 66 R CA -0.070 55.953 56.100 -0.129 0.000 1.046 66 R CB 0.292 30.543 30.300 -0.082 0.000 1.026 66 R HN 0.367 nan 8.270 nan 0.000 0.512 67 L N 0.925 121.988 121.223 -0.266 0.000 2.322 67 L HA 0.416 4.756 4.340 0.000 0.000 0.279 67 L C -0.321 176.235 176.870 -0.523 0.000 1.036 67 L CA -0.324 54.328 54.840 -0.314 0.000 0.807 67 L CB 2.104 44.038 42.059 -0.209 0.000 1.226 67 L HN -0.125 nan 8.230 nan 0.000 0.433 68 T N 3.536 117.953 114.554 -0.228 0.000 3.071 68 T HA 0.489 4.839 4.350 0.000 0.000 0.311 68 T C -0.917 173.866 174.700 0.138 0.000 1.042 68 T CA -0.314 61.749 62.100 -0.063 0.000 1.028 68 T CB 1.880 70.703 68.868 -0.075 0.000 1.068 68 T HN 0.389 nan 8.240 nan 0.000 0.451 69 I N 3.595 124.368 120.570 0.338 0.000 2.509 69 I HA 0.751 4.921 4.170 0.000 0.000 0.293 69 I C -0.438 175.753 176.117 0.124 0.000 1.020 69 I CA -0.283 61.117 61.300 0.167 0.000 1.088 69 I CB 1.658 39.729 38.000 0.120 0.000 1.267 69 I HN 0.811 nan 8.210 nan 0.000 0.430 70 T N 3.692 118.307 114.554 0.101 0.000 2.896 70 T HA 0.569 4.919 4.350 0.000 0.000 0.297 70 T C -1.083 173.682 174.700 0.110 0.000 1.108 70 T CA -0.961 61.193 62.100 0.090 0.000 1.004 70 T CB 2.024 70.933 68.868 0.069 0.000 1.159 70 T HN 0.708 nan 8.240 nan 0.000 0.499 71 K N 0.343 120.804 120.400 0.101 0.000 2.395 71 K HA 0.704 5.024 4.320 0.000 0.000 0.247 71 K C -1.685 174.977 176.600 0.103 0.000 0.973 71 K CA -0.873 55.491 56.287 0.127 0.000 0.828 71 K CB 2.208 34.786 32.500 0.130 0.000 1.272 71 K HN 0.548 nan 8.250 nan 0.000 0.439 72 D N 1.876 122.341 120.400 0.110 0.000 2.346 72 D HA 0.147 4.787 4.640 0.000 0.000 0.255 72 D C 0.070 176.405 176.300 0.059 0.000 1.276 72 D CA -0.368 53.670 54.000 0.063 0.000 0.941 72 D CB 1.525 42.343 40.800 0.030 0.000 1.199 72 D HN 0.634 nan 8.370 nan 0.000 0.537 73 T N 0.372 114.974 114.554 0.079 0.000 2.759 73 T HA -0.137 4.213 4.350 0.000 0.000 0.269 73 T C 1.878 176.588 174.700 0.017 0.000 1.042 73 T CA 1.298 63.448 62.100 0.084 0.000 1.140 73 T CB 0.102 69.023 68.868 0.087 0.000 0.864 73 T HN 0.260 nan 8.240 nan 0.000 0.455 74 S N 1.400 117.101 115.700 0.002 0.000 2.382 74 S HA -0.042 4.428 4.470 0.000 0.000 0.228 74 S C 1.814 176.375 174.600 -0.065 0.000 1.027 74 S CA 0.970 59.156 58.200 -0.022 0.000 0.991 74 S CB -0.150 63.044 63.200 -0.011 0.000 0.823 74 S HN 0.550 nan 8.310 nan 0.000 0.469 75 K N 0.650 120.999 120.400 -0.085 0.000 2.358 75 K HA 0.214 4.534 4.320 0.000 0.000 0.197 75 K C -0.388 176.043 176.600 -0.282 0.000 1.025 75 K CA -0.158 56.046 56.287 -0.138 0.000 1.104 75 K CB 0.178 32.621 32.500 -0.095 0.000 0.855 75 K HN 0.071 nan 8.250 nan 0.000 0.531 76 N N 2.718 121.199 118.700 -0.365 0.000 2.714 76 N HA -0.182 4.558 4.740 0.000 0.000 0.253 76 N C -1.191 173.630 175.510 -1.148 0.000 1.024 76 N CA 1.041 53.508 53.050 -0.972 0.000 0.726 76 N CB -0.999 36.834 38.487 -1.091 0.000 0.908 76 N HN 0.429 nan 8.380 nan 0.000 0.542 77 Q N -0.969 118.622 119.800 -0.347 0.000 2.389 77 Q HA 0.728 5.068 4.340 0.000 0.000 0.277 77 Q C -0.840 175.309 176.000 0.249 0.000 1.082 77 Q CA -0.840 54.943 55.803 -0.034 0.000 0.810 77 Q CB 2.791 31.508 28.738 -0.036 0.000 1.374 77 Q HN 0.036 nan 8.270 nan 0.000 0.422 78 V N 1.739 121.851 119.914 0.330 0.000 2.588 78 V HA 0.514 4.634 4.120 0.000 0.000 0.304 78 V C -0.762 175.547 176.094 0.359 0.000 1.042 78 V CA -0.698 61.804 62.300 0.336 0.000 0.877 78 V CB 2.045 34.077 31.823 0.348 0.000 0.996 78 V HN 0.516 nan 8.190 nan 0.000 0.425 79 V N 5.480 125.540 119.914 0.244 0.000 2.555 79 V HA 0.568 4.688 4.120 0.000 0.000 0.302 79 V C -0.688 175.404 176.094 -0.004 0.000 1.038 79 V CA -0.684 61.691 62.300 0.125 0.000 0.887 79 V CB 1.885 33.736 31.823 0.047 0.000 0.991 79 V HN 0.659 nan 8.190 nan 0.000 0.434 80 L N 5.770 126.817 121.223 -0.294 0.000 2.325 80 L HA 0.750 5.090 4.340 0.000 0.000 0.281 80 L C -0.615 176.023 176.870 -0.387 0.000 1.004 80 L CA 0.049 54.589 54.840 -0.500 0.000 0.823 80 L CB 1.763 43.058 42.059 -1.273 0.000 1.236 80 L HN 0.452 nan 8.230 nan 0.000 0.415 81 V N 5.430 125.200 119.914 -0.241 0.000 2.667 81 V HA 0.919 5.039 4.120 0.000 0.000 0.308 81 V C -0.517 175.457 176.094 -0.199 0.000 1.048 81 V CA -0.115 62.065 62.300 -0.201 0.000 0.928 81 V CB 2.006 33.752 31.823 -0.129 0.000 1.004 81 V HN 0.780 nan 8.190 nan 0.000 0.444 82 V N 0.814 120.708 119.914 -0.034 0.000 3.216 82 V HA 0.889 5.009 4.120 0.000 0.000 0.273 82 V C -0.835 175.254 176.094 -0.008 0.000 1.664 82 V CA -0.267 62.020 62.300 -0.021 0.000 1.021 82 V CB 1.408 33.213 31.823 -0.030 0.000 1.250 82 V HN 1.249 nan 8.190 nan 0.000 0.463 83 S N 0.406 116.110 115.700 0.007 0.000 2.651 83 S HA 0.794 5.264 4.470 0.000 0.000 0.279 83 S C -2.361 172.254 174.600 0.024 0.000 1.148 83 S CA -0.842 57.362 58.200 0.007 0.000 0.837 83 S CB 2.186 65.388 63.200 0.004 0.000 1.138 83 S HN 0.828 nan 8.310 nan 0.000 0.478 84 P HA -0.063 nan 4.420 nan 0.000 0.222 84 P C 1.386 178.713 177.300 0.045 0.000 1.142 84 P CA 0.746 63.865 63.100 0.032 0.000 0.788 84 P CB -0.257 31.447 31.700 0.006 0.000 0.767 85 V N 0.931 120.868 119.914 0.038 0.000 2.759 85 V HA -0.140 3.980 4.120 0.000 0.000 0.256 85 V C 1.796 177.930 176.094 0.067 0.000 1.080 85 V CA 1.775 64.102 62.300 0.044 0.000 1.101 85 V CB -1.096 30.747 31.823 0.034 0.000 0.698 85 V HN 0.134 nan 8.190 nan 0.000 0.477 86 D N -0.553 119.898 120.400 0.085 0.000 2.340 86 D HA 0.018 4.658 4.640 0.000 0.000 0.220 86 D C 0.898 177.318 176.300 0.199 0.000 1.039 86 D CA 0.261 54.347 54.000 0.143 0.000 0.866 86 D CB 0.071 40.952 40.800 0.135 0.000 0.913 86 D HN 0.345 nan 8.370 nan 0.000 0.523 87 T N 1.493 116.134 114.554 0.145 0.000 2.902 87 T HA 0.405 4.755 4.350 0.000 0.000 0.301 87 T C 0.294 175.078 174.700 0.141 0.000 1.012 87 T CA 0.121 62.318 62.100 0.162 0.000 1.151 87 T CB 0.940 69.891 68.868 0.138 0.000 0.946 87 T HN 0.208 nan 8.240 nan 0.000 0.542 88 A N 3.118 126.039 122.820 0.169 0.000 2.402 88 A HA 0.564 4.884 4.320 0.000 0.000 0.295 88 A C -0.490 177.117 177.584 0.039 0.000 1.001 88 A CA -1.011 51.045 52.037 0.033 0.000 0.592 88 A CB 0.526 19.431 19.000 -0.158 0.000 1.404 88 A HN 0.563 nan 8.150 nan 0.000 0.493 89 T N 1.298 115.796 114.554 -0.093 0.000 2.767 89 T HA 0.597 4.947 4.350 0.000 0.000 0.288 89 T C -1.260 173.227 174.700 -0.356 0.000 0.963 89 T CA 0.491 62.491 62.100 -0.167 0.000 1.019 89 T CB 0.017 68.729 68.868 -0.261 0.000 0.923 89 T HN 0.342 nan 8.240 nan 0.000 0.468 90 Y N 2.380 122.545 120.300 -0.225 0.000 2.341 90 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 90 Y C -0.304 175.544 175.900 -0.087 0.000 1.014 90 Y CA -1.221 56.869 58.100 -0.016 0.000 1.111 90 Y CB 0.898 39.443 38.460 0.142 0.000 1.194 90 Y HN 0.544 nan 8.280 nan 0.000 0.462 91 F N 2.096 122.267 119.950 0.369 0.000 2.532 91 F HA 0.609 5.136 4.527 -0.000 0.000 0.321 91 F C -0.112 175.597 175.800 -0.152 0.000 1.089 91 F CA -1.138 56.981 58.000 0.199 0.000 0.926 91 F CB 1.245 40.450 39.000 0.342 0.000 1.168 91 F HN 0.506 nan 8.300 nan 0.000 0.459 92 c N 1.037 119.455 118.600 -0.303 0.000 2.397 92 c HA 1.018 5.588 4.570 0.000 0.000 0.343 92 c C -0.221 173.551 174.090 -0.530 0.000 1.188 92 c CA -0.748 55.046 56.329 -0.891 0.000 1.992 92 c CB 0.565 42.269 42.510 -1.343 0.000 2.358 92 c HN 1.115 nan 8.230 nan 0.000 0.518 93 A N 0.827 123.263 122.820 -0.640 0.000 2.572 93 A HA 0.702 5.022 4.320 0.000 0.000 0.295 93 A C -1.121 176.191 177.584 -0.454 0.000 1.072 93 A CA -0.326 51.334 52.037 -0.629 0.000 0.691 93 A CB 0.993 19.230 19.000 -1.272 0.000 1.291 93 A HN 1.185 nan 8.150 nan 0.000 0.404 94 H N 1.798 120.590 119.070 -0.463 0.000 2.487 94 H HA 0.578 5.134 4.556 -0.000 0.000 0.333 94 H C -0.659 174.425 175.328 -0.406 0.000 1.114 94 H CA -0.177 55.566 56.048 -0.508 0.000 1.310 94 H CB 0.932 30.308 29.762 -0.643 0.000 1.462 94 H HN 0.722 nan 8.280 nan 0.000 0.516 95 R N 4.725 124.679 120.500 -0.911 0.000 2.480 95 R HA 0.295 4.635 4.340 0.000 0.000 0.306 95 R C -0.417 175.389 176.300 -0.823 0.000 0.958 95 R CA -0.819 54.914 56.100 -0.613 0.000 0.861 95 R CB 1.187 31.283 30.300 -0.340 0.000 1.171 95 R HN 0.754 nan 8.270 nan 0.000 0.445 96 R N 1.253 121.458 120.500 -0.492 0.000 2.694 96 R HA 0.172 4.512 4.340 0.000 0.000 0.268 96 R C 0.518 176.711 176.300 -0.178 0.000 1.061 96 R CA 0.238 56.169 56.100 -0.282 0.000 1.133 96 R CB 0.835 31.101 30.300 -0.058 0.000 1.020 96 R HN 0.725 nan 8.270 nan 0.000 0.475 97 G N 1.995 110.731 108.800 -0.107 0.000 2.535 97 G HA2 0.349 4.309 3.960 0.000 0.000 0.303 97 G HA3 0.349 4.309 3.960 0.000 0.000 0.303 97 G C -2.295 172.605 174.900 -0.000 0.000 1.237 97 G CA -1.184 43.870 45.100 -0.077 0.000 0.986 97 G HN 0.389 nan 8.290 nan 0.000 0.494 98 P HA 0.057 nan 4.420 nan 0.000 0.269 98 P C 0.540 177.906 177.300 0.110 0.000 1.209 98 P CA 0.084 63.236 63.100 0.085 0.000 0.776 98 P CB 0.934 32.717 31.700 0.138 0.000 0.876 99 T N 1.987 116.582 114.554 0.069 0.000 3.650 99 T HA 0.047 4.397 4.350 0.000 0.000 0.254 99 T C 0.654 175.389 174.700 0.059 0.000 1.130 99 T CA -0.006 62.130 62.100 0.059 0.000 0.984 99 T CB -1.085 67.805 68.868 0.037 0.000 1.039 99 T HN 0.136 nan 8.240 nan 0.000 0.586 100 M N 2.935 122.572 119.600 0.062 0.000 2.201 100 M HA 0.222 4.702 4.480 0.000 0.000 0.345 100 M C 0.958 177.342 176.300 0.141 0.000 1.352 100 M CA -0.885 54.401 55.300 -0.023 0.000 1.218 100 M CB 0.794 33.296 32.600 -0.164 0.000 1.512 100 M HN 0.311 nan 8.290 nan 0.000 0.447 101 D N 2.050 122.504 120.400 0.090 0.000 2.277 101 D HA 0.012 4.652 4.640 0.000 0.000 0.208 101 D C 0.092 176.503 176.300 0.185 0.000 0.962 101 D CA 0.558 54.644 54.000 0.143 0.000 0.865 101 D CB 0.373 41.233 40.800 0.099 0.000 0.939 101 D HN 0.302 nan 8.370 nan 0.000 0.510 102 V N 0.246 120.261 119.914 0.168 0.000 2.668 102 V HA 0.374 4.494 4.120 0.000 0.000 0.304 102 V C -1.344 174.854 176.094 0.173 0.000 1.071 102 V CA -1.060 61.347 62.300 0.177 0.000 0.894 102 V CB 1.669 33.507 31.823 0.026 0.000 1.008 102 V HN 0.008 nan 8.190 nan 0.000 0.425 103 W N 1.847 123.127 121.300 -0.033 0.000 2.639 103 W HA 0.786 5.446 4.660 0.000 0.000 0.347 103 W C 0.734 177.273 176.519 0.033 0.000 1.067 103 W CA -0.487 56.840 57.345 -0.030 0.000 1.218 103 W CB 1.645 31.038 29.460 -0.111 0.000 1.393 103 W HN 0.786 nan 8.180 nan 0.000 0.557 104 G N 0.356 109.332 108.800 0.292 0.000 2.588 104 G HA2 0.249 4.209 3.960 0.000 0.000 0.281 104 G HA3 0.249 4.209 3.960 0.000 0.000 0.281 104 G C 0.598 175.714 174.900 0.359 0.000 1.236 104 G CA -0.429 44.821 45.100 0.250 0.000 0.969 104 G HN 0.638 nan 8.290 nan 0.000 0.504 105 Q N -0.795 119.165 119.800 0.265 0.000 2.226 105 Q HA 0.261 4.601 4.340 0.000 0.000 0.204 105 Q C 1.092 177.293 176.000 0.335 0.000 0.975 105 Q CA 0.707 56.670 55.803 0.267 0.000 0.866 105 Q CB -0.253 28.580 28.738 0.159 0.000 0.915 105 Q HN 1.509 nan 8.270 nan 0.000 0.440 106 G N 1.177 110.124 108.800 0.244 0.000 2.692 106 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 106 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 106 G C -1.297 173.558 174.900 -0.074 0.000 1.243 106 G CA -0.287 44.751 45.100 -0.104 0.000 0.782 106 G HN 0.445 nan 8.290 nan 0.000 0.625 107 I N 0.868 121.392 120.570 -0.077 0.000 2.498 107 I HA 0.644 4.814 4.170 0.000 0.000 0.290 107 I C 0.231 176.364 176.117 0.027 0.000 1.032 107 I CA -0.776 60.533 61.300 0.015 0.000 1.073 107 I CB 1.873 39.922 38.000 0.081 0.000 1.251 107 I HN 0.626 nan 8.210 nan 0.000 0.426 108 T N 6.716 121.283 114.554 0.022 0.000 2.749 108 T HA 0.411 4.761 4.350 0.000 0.000 0.295 108 T C -0.392 174.357 174.700 0.082 0.000 0.936 108 T CA -0.274 61.857 62.100 0.051 0.000 1.060 108 T CB 1.017 69.900 68.868 0.025 0.000 0.904 108 T HN 0.301 nan 8.240 nan 0.000 0.500 109 V N 4.130 124.132 119.914 0.147 0.000 2.487 109 V HA 0.465 4.585 4.120 0.000 0.000 0.298 109 V C 0.222 176.396 176.094 0.134 0.000 1.028 109 V CA -0.794 61.569 62.300 0.105 0.000 0.860 109 V CB 2.073 33.912 31.823 0.026 0.000 0.991 109 V HN 0.913 nan 8.190 nan 0.000 0.427 110 T N 5.949 120.569 114.554 0.110 0.000 2.823 110 T HA 0.705 5.055 4.350 0.000 0.000 0.279 110 T C -0.542 174.239 174.700 0.135 0.000 0.998 110 T CA -0.204 61.985 62.100 0.149 0.000 0.994 110 T CB 1.273 70.251 68.868 0.182 0.000 0.960 110 T HN 0.321 nan 8.240 nan 0.000 0.448 111 I N 2.784 123.432 120.570 0.129 0.000 2.355 111 I HA 0.616 4.786 4.170 0.000 0.000 0.288 111 I C 0.132 176.301 176.117 0.087 0.000 0.999 111 I CA 0.046 61.398 61.300 0.088 0.000 1.163 111 I CB 1.602 39.636 38.000 0.055 0.000 1.316 111 I HN 0.568 nan 8.210 nan 0.000 0.454 112 S N 2.784 118.529 115.700 0.075 0.000 2.552 112 S HA 0.479 4.949 4.470 0.000 0.000 0.272 112 S C 0.222 174.785 174.600 -0.061 0.000 1.150 112 S CA -0.101 58.096 58.200 -0.005 0.000 0.849 112 S CB 1.269 64.476 63.200 0.011 0.000 1.113 112 S HN 0.585 nan 8.310 nan 0.000 0.458 113 S N 1.085 116.701 115.700 -0.140 0.000 2.539 113 S HA 0.252 4.722 4.470 0.000 0.000 0.221 113 S C 0.430 174.901 174.600 -0.215 0.000 0.987 113 S CA -0.242 57.882 58.200 -0.126 0.000 0.929 113 S CB -0.082 63.064 63.200 -0.091 0.000 0.832 113 S HN 0.663 nan 8.310 nan 0.000 0.492 114 T N 3.447 117.738 114.554 -0.437 0.000 2.916 114 T HA 0.293 4.643 4.350 0.000 0.000 0.303 114 T C 0.234 174.653 174.700 -0.468 0.000 1.025 114 T CA 0.181 61.913 62.100 -0.614 0.000 1.142 114 T CB 0.854 69.008 68.868 -1.191 0.000 0.947 114 T HN 0.292 nan 8.240 nan 0.000 0.544 115 S N 1.931 117.519 115.700 -0.187 0.000 2.632 115 S HA 0.329 4.799 4.470 0.000 0.000 0.271 115 S C 0.628 175.349 174.600 0.202 0.000 1.260 115 S CA -0.891 57.325 58.200 0.026 0.000 1.010 115 S CB 0.758 63.973 63.200 0.026 0.000 0.965 115 S HN 0.741 nan 8.310 nan 0.000 0.534 116 T N 2.997 117.726 114.554 0.291 0.000 2.934 116 T HA 0.181 4.531 4.350 0.000 0.000 0.306 116 T C 0.044 174.909 174.700 0.274 0.000 1.042 116 T CA 0.365 62.678 62.100 0.354 0.000 1.145 116 T CB -0.067 68.938 68.868 0.229 0.000 0.982 116 T HN 0.500 nan 8.240 nan 0.000 0.544 117 K N 1.242 121.840 120.400 0.331 0.000 2.561 117 K HA 0.486 4.806 4.320 0.000 0.000 0.254 117 K C -0.123 176.605 176.600 0.213 0.000 0.942 117 K CA -0.682 55.741 56.287 0.227 0.000 0.818 117 K CB 1.489 34.091 32.500 0.170 0.000 1.306 117 K HN 0.760 nan 8.250 nan 0.000 0.435 118 G N 3.674 112.570 108.800 0.160 0.000 2.503 118 G HA2 0.382 4.342 3.960 0.000 0.000 0.257 118 G HA3 0.382 4.342 3.960 0.000 0.000 0.257 118 G C -2.413 172.489 174.900 0.003 0.000 1.214 118 G CA -0.952 44.204 45.100 0.093 0.000 0.839 118 G HN 0.431 nan 8.290 nan 0.000 0.559 119 P HA 0.297 nan 4.420 nan 0.000 0.278 119 P C -0.497 176.742 177.300 -0.101 0.000 1.258 119 P CA -0.438 62.638 63.100 -0.040 0.000 0.811 119 P CB 1.634 33.270 31.700 -0.107 0.000 1.063 120 S N -0.156 115.455 115.700 -0.148 0.000 2.509 120 S HA 0.429 4.899 4.470 0.000 0.000 0.297 120 S C -0.275 173.981 174.600 -0.574 0.000 1.118 120 S CA -0.598 57.374 58.200 -0.380 0.000 1.074 120 S CB 0.865 63.814 63.200 -0.417 0.000 1.038 120 S HN 0.195 nan 8.310 nan 0.000 0.498 121 V N 4.347 123.880 119.914 -0.635 0.000 2.384 121 V HA 0.547 4.667 4.120 0.000 0.000 0.287 121 V C -1.158 174.596 176.094 -0.566 0.000 1.020 121 V CA -0.537 61.482 62.300 -0.468 0.000 0.850 121 V CB 0.570 32.244 31.823 -0.249 0.000 0.987 121 V HN 0.719 nan 8.190 nan 0.000 0.436 122 F N 5.983 125.951 119.950 0.030 0.000 2.522 122 F HA 0.669 5.196 4.527 0.000 0.000 0.324 122 F C -2.154 173.678 175.800 0.054 0.000 1.077 122 F CA -2.847 55.176 58.000 0.038 0.000 0.944 122 F CB 2.055 41.079 39.000 0.040 0.000 1.175 122 F HN 0.278 nan 8.300 nan 0.000 0.468 123 P HA 0.296 nan 4.420 nan 0.000 0.282 123 P C -0.960 176.446 177.300 0.178 0.000 1.249 123 P CA -0.246 62.969 63.100 0.191 0.000 0.806 123 P CB 1.644 33.439 31.700 0.159 0.000 0.984 124 L N 2.124 123.452 121.223 0.176 0.000 2.426 124 L HA 0.418 4.758 4.340 0.000 0.000 0.255 124 L C 0.796 177.734 176.870 0.113 0.000 1.080 124 L CA -0.824 54.098 54.840 0.136 0.000 0.960 124 L CB 0.687 42.834 42.059 0.147 0.000 1.326 124 L HN 0.389 nan 8.230 nan 0.000 0.441 125 A N 3.830 126.707 122.820 0.094 0.000 2.462 125 A HA 0.513 4.833 4.320 0.000 0.000 0.243 125 A C -2.266 175.347 177.584 0.049 0.000 1.076 125 A CA -0.791 51.293 52.037 0.078 0.000 0.773 125 A CB -0.279 18.764 19.000 0.072 0.000 1.010 125 A HN 0.326 nan 8.150 nan 0.000 0.493 126 P HA 0.394 nan 4.420 nan 0.000 0.274 126 P C -0.193 177.119 177.300 0.020 0.000 1.231 126 P CA -0.033 63.075 63.100 0.012 0.000 0.790 126 P CB 1.232 32.929 31.700 -0.005 0.000 0.951 127 S N -0.986 114.721 115.700 0.012 0.000 2.661 127 S HA 0.282 4.752 4.470 0.000 0.000 0.268 127 S C 1.002 175.607 174.600 0.008 0.000 1.162 127 S CA 0.082 58.290 58.200 0.014 0.000 0.817 127 S CB 0.303 63.512 63.200 0.015 0.000 1.141 127 S HN 0.314 nan 8.310 nan 0.000 0.477 128 S N 0.561 116.266 115.700 0.009 0.000 2.419 128 S HA -0.074 4.396 4.470 0.000 0.000 0.235 128 S C 1.068 175.671 174.600 0.004 0.000 1.019 128 S CA 1.071 59.274 58.200 0.006 0.000 0.982 128 S CB -0.739 62.465 63.200 0.006 0.000 0.789 128 S HN 0.704 nan 8.310 nan 0.000 0.490 129 K N 1.394 121.797 120.400 0.005 0.000 2.437 129 K HA 0.175 4.495 4.320 0.000 0.000 0.198 129 K C 0.858 177.459 176.600 0.003 0.000 1.024 129 K CA 0.570 56.859 56.287 0.003 0.000 1.148 129 K CB 0.245 32.747 32.500 0.003 0.000 0.860 129 K HN 0.570 nan 8.250 nan 0.000 0.515 130 S N -0.884 114.817 115.700 0.002 0.000 3.031 130 S HA 0.135 4.605 4.470 0.000 0.000 0.253 130 S C -0.167 174.428 174.600 -0.008 0.000 0.996 130 S CA -0.670 57.529 58.200 -0.001 0.000 1.098 130 S CB 0.652 63.853 63.200 0.001 0.000 1.042 130 S HN -0.119 nan 8.310 nan 0.000 0.593 131 T N 1.893 116.444 114.554 -0.005 0.000 2.841 131 T HA 0.605 4.955 4.350 0.000 0.000 0.285 131 T C -1.047 173.650 174.700 -0.005 0.000 0.991 131 T CA -0.455 61.641 62.100 -0.008 0.000 0.966 131 T CB 1.697 70.563 68.868 -0.004 0.000 0.962 131 T HN 0.174 nan 8.240 nan 0.000 0.438 132 S N 2.628 118.324 115.700 -0.006 0.000 2.640 132 S HA 0.629 5.099 4.470 0.000 0.000 0.320 132 S C 0.972 175.570 174.600 -0.004 0.000 1.097 132 S CA 0.536 58.734 58.200 -0.003 0.000 1.092 132 S CB -0.151 63.048 63.200 -0.002 0.000 0.988 132 S HN 1.230 nan 8.310 nan 0.000 0.470 133 G N 4.585 113.384 108.800 -0.002 0.000 2.601 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.306 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.306 133 G C 0.767 175.666 174.900 -0.001 0.000 1.172 133 G CA 0.239 45.339 45.100 -0.001 0.000 0.966 133 G HN 1.588 nan 8.290 nan 0.000 0.542 134 G N -0.007 108.791 108.800 -0.002 0.000 3.453 134 G HA2 0.499 4.459 3.960 0.000 0.000 0.263 134 G HA3 0.499 4.459 3.960 0.000 0.000 0.263 134 G C 0.304 175.200 174.900 -0.007 0.000 1.060 134 G CA 1.332 46.431 45.100 -0.002 0.000 0.793 134 G HN 0.937 nan 8.290 nan 0.000 0.532 135 T N 1.077 115.624 114.554 -0.012 0.000 2.794 135 T HA 0.677 5.027 4.350 0.000 0.000 0.280 135 T C -0.156 174.526 174.700 -0.030 0.000 0.987 135 T CA -0.165 61.921 62.100 -0.023 0.000 0.993 135 T CB 1.968 70.823 68.868 -0.023 0.000 0.939 135 T HN 0.282 nan 8.240 nan 0.000 0.449 136 A N 2.074 124.864 122.820 -0.050 0.000 2.355 136 A HA 0.909 5.229 4.320 0.000 0.000 0.324 136 A C -0.408 177.116 177.584 -0.099 0.000 1.117 136 A CA -0.911 51.090 52.037 -0.060 0.000 0.785 136 A CB 1.151 20.118 19.000 -0.055 0.000 1.254 136 A HN 1.028 nan 8.150 nan 0.000 0.453 137 A N 1.188 123.960 122.820 -0.080 0.000 2.342 137 A HA 0.815 5.135 4.320 0.000 0.000 0.323 137 A C -0.621 176.906 177.584 -0.096 0.000 1.125 137 A CA -0.413 51.568 52.037 -0.093 0.000 0.785 137 A CB 0.512 19.492 19.000 -0.033 0.000 1.221 137 A HN 2.003 nan 8.150 nan 0.000 0.463 138 L N -0.444 120.689 121.223 -0.150 0.000 2.491 138 L HA 1.088 5.428 4.340 0.000 0.000 0.254 138 L C -0.017 176.817 176.870 -0.060 0.000 1.048 138 L CA -0.000 54.783 54.840 -0.094 0.000 0.855 138 L CB 1.397 43.366 42.059 -0.150 0.000 1.466 138 L HN 1.400 nan 8.230 nan 0.000 0.409 139 G N -1.420 107.469 108.800 0.148 0.000 2.427 139 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 139 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 139 G C -2.034 173.153 174.900 0.479 0.000 1.280 139 G CA -0.237 45.100 45.100 0.395 0.000 0.837 139 G HN 0.825 nan 8.290 nan 0.000 0.482 140 c N -0.616 118.244 118.600 0.433 0.000 2.626 140 c HA 0.736 5.306 4.570 0.000 0.000 0.310 140 c C -0.674 173.536 174.090 0.201 0.000 1.191 140 c CA -0.542 55.923 56.329 0.228 0.000 1.517 140 c CB 0.955 43.485 42.510 0.033 0.000 2.102 140 c HN 0.804 nan 8.230 nan 0.000 0.479 141 L N 4.249 125.582 121.223 0.184 0.000 2.276 141 L HA 0.661 5.001 4.340 0.000 0.000 0.286 141 L C -0.623 176.335 176.870 0.145 0.000 1.024 141 L CA 0.154 55.114 54.840 0.200 0.000 0.826 141 L CB 1.086 43.303 42.059 0.264 0.000 1.211 141 L HN 0.509 nan 8.230 nan 0.000 0.422 142 V N 5.737 125.728 119.914 0.128 0.000 2.304 142 V HA 0.404 4.524 4.120 0.000 0.000 0.269 142 V C 0.200 176.418 176.094 0.206 0.000 1.036 142 V CA -0.552 61.794 62.300 0.078 0.000 0.840 142 V CB 0.533 32.369 31.823 0.022 0.000 1.036 142 V HN 0.741 nan 8.190 nan 0.000 0.466 143 K N 2.986 123.491 120.400 0.175 0.000 2.203 143 K HA 0.436 4.756 4.320 0.000 0.000 0.251 143 K C -0.709 176.012 176.600 0.201 0.000 0.944 143 K CA -0.574 55.848 56.287 0.226 0.000 0.829 143 K CB 1.045 33.719 32.500 0.291 0.000 1.125 143 K HN 0.643 nan 8.250 nan 0.000 0.430 144 D N 2.365 122.851 120.400 0.144 0.000 3.133 144 D HA -0.226 4.414 4.640 0.000 0.000 0.239 144 D C -1.294 175.086 176.300 0.134 0.000 1.136 144 D CA 1.269 55.320 54.000 0.085 0.000 0.898 144 D CB -1.262 39.591 40.800 0.090 0.000 0.959 144 D HN 0.509 nan 8.370 nan 0.000 0.415 145 Y N -1.152 119.181 120.300 0.056 0.000 2.609 145 Y HA 0.817 5.367 4.550 -0.000 0.000 0.342 145 Y C -1.331 174.705 175.900 0.227 0.000 1.058 145 Y CA -1.785 56.303 58.100 -0.020 0.000 1.055 145 Y CB 1.673 39.931 38.460 -0.336 0.000 1.292 145 Y HN 0.012 nan 8.280 nan 0.000 0.476 146 F N 3.431 123.514 119.950 0.221 0.000 2.654 146 F HA 0.668 5.195 4.527 -0.000 0.000 0.314 146 F C -3.093 172.949 175.800 0.403 0.000 1.116 146 F CA -1.765 56.419 58.000 0.306 0.000 1.017 146 F CB 2.407 41.517 39.000 0.183 0.000 1.285 146 F HN 0.471 nan 8.300 nan 0.000 0.448 147 P HA 0.284 nan 4.420 nan 0.000 0.325 147 P C -1.012 176.214 177.300 -0.125 0.000 1.298 147 P CA -0.278 62.285 63.100 -0.895 0.000 0.771 147 P CB 1.339 32.315 31.700 -1.207 0.000 1.389 148 E N 0.113 120.106 120.200 -0.345 0.000 2.392 148 E HA 0.245 4.595 4.350 0.000 0.000 0.256 148 E C -1.714 174.832 176.600 -0.089 0.000 1.145 148 E CA -0.857 55.444 56.400 -0.165 0.000 0.929 148 E CB -0.167 29.304 29.700 -0.382 0.000 0.998 148 E HN 0.448 nan 8.360 nan 0.000 0.442 149 P HA 0.397 nan 4.420 nan 0.000 0.310 149 P C -1.250 176.067 177.300 0.029 0.000 1.292 149 P CA -0.620 62.483 63.100 0.006 0.000 0.861 149 P CB 1.638 33.317 31.700 -0.034 0.000 1.337 150 V N -0.373 119.510 119.914 -0.052 0.000 2.709 150 V HA 0.615 4.735 4.120 0.000 0.000 0.308 150 V C -0.750 175.284 176.094 -0.100 0.000 1.062 150 V CA -0.374 61.832 62.300 -0.157 0.000 0.901 150 V CB 1.864 33.368 31.823 -0.531 0.000 1.003 150 V HN 0.888 nan 8.190 nan 0.000 0.425 151 T N 3.441 117.940 114.554 -0.093 0.000 2.859 151 T HA 0.846 5.196 4.350 0.000 0.000 0.281 151 T C -0.780 173.868 174.700 -0.086 0.000 1.005 151 T CA -0.694 61.365 62.100 -0.067 0.000 1.025 151 T CB 1.611 70.445 68.868 -0.056 0.000 0.977 151 T HN 0.760 nan 8.240 nan 0.000 0.458 152 V N 2.373 122.247 119.914 -0.066 0.000 2.760 152 V HA 0.811 4.931 4.120 0.000 0.000 0.309 152 V C -0.150 175.895 176.094 -0.082 0.000 1.077 152 V CA -0.788 61.447 62.300 -0.107 0.000 0.910 152 V CB 1.908 33.681 31.823 -0.084 0.000 1.008 152 V HN 1.327 nan 8.190 nan 0.000 0.424 153 S N 2.211 117.813 115.700 -0.164 0.000 2.661 153 S HA 0.838 5.308 4.470 0.000 0.000 0.285 153 S C -1.918 172.552 174.600 -0.217 0.000 1.138 153 S CA -0.823 57.339 58.200 -0.065 0.000 0.855 153 S CB 1.964 65.152 63.200 -0.021 0.000 1.136 153 S HN 0.527 nan 8.310 nan 0.000 0.484 154 W N 0.876 122.185 121.300 0.014 0.000 2.656 154 W HA 0.559 5.219 4.660 -0.000 0.000 0.327 154 W C -0.245 176.297 176.519 0.040 0.000 1.041 154 W CA -0.226 57.142 57.345 0.039 0.000 1.229 154 W CB 0.916 30.408 29.460 0.054 0.000 1.397 154 W HN 0.836 nan 8.180 nan 0.000 0.479 155 N N 1.991 120.833 118.700 0.237 0.000 2.705 155 N HA -0.242 4.498 4.740 0.000 0.000 0.255 155 N C 0.262 175.819 175.510 0.078 0.000 1.008 155 N CA 1.621 54.757 53.050 0.142 0.000 0.742 155 N CB -1.656 36.926 38.487 0.159 0.000 0.906 155 N HN 0.559 nan 8.380 nan 0.000 0.541 156 S N -2.946 112.777 115.700 0.037 0.000 3.445 156 S HA -0.183 4.287 4.470 0.000 0.000 0.319 156 S C 1.360 175.977 174.600 0.028 0.000 1.209 156 S CA 1.923 60.132 58.200 0.015 0.000 0.934 156 S CB -1.489 61.716 63.200 0.008 0.000 0.999 156 S HN 1.718 nan 8.310 nan 0.000 0.582 157 G N -0.572 108.263 108.800 0.058 0.000 2.176 157 G HA2 -0.079 3.881 3.960 0.000 0.000 0.232 157 G HA3 -0.079 3.881 3.960 0.000 0.000 0.232 157 G C 0.791 175.729 174.900 0.064 0.000 0.986 157 G CA 0.857 45.993 45.100 0.060 0.000 0.643 157 G HN 1.635 nan 8.290 nan 0.000 0.522 158 A N -0.893 121.968 122.820 0.069 0.000 2.066 158 A HA 0.563 4.883 4.320 0.000 0.000 0.218 158 A C 1.154 178.781 177.584 0.072 0.000 1.157 158 A CA 1.674 53.745 52.037 0.057 0.000 0.670 158 A CB 0.059 19.087 19.000 0.046 0.000 0.804 158 A HN 1.336 nan 8.150 nan 0.000 0.453 159 L N 0.588 121.881 121.223 0.118 0.000 2.298 159 L HA 0.537 4.877 4.340 0.000 0.000 0.284 159 L C 0.741 177.668 176.870 0.095 0.000 1.013 159 L CA 0.933 55.842 54.840 0.114 0.000 0.824 159 L CB 1.561 43.731 42.059 0.185 0.000 1.221 159 L HN 0.254 nan 8.230 nan 0.000 0.418 160 T N -0.977 113.592 114.554 0.026 0.000 3.051 160 T HA 0.168 4.518 4.350 0.000 0.000 0.254 160 T C 0.709 175.366 174.700 -0.071 0.000 0.916 160 T CA 0.402 62.500 62.100 -0.003 0.000 0.894 160 T CB -0.183 68.688 68.868 0.006 0.000 1.251 160 T HN 0.482 nan 8.240 nan 0.000 0.517 161 S N 1.001 116.659 115.700 -0.070 0.000 2.510 161 S HA 0.462 4.932 4.470 0.000 0.000 0.279 161 S C 1.572 176.075 174.600 -0.161 0.000 1.284 161 S CA 0.767 58.907 58.200 -0.099 0.000 1.059 161 S CB -0.375 62.788 63.200 -0.062 0.000 0.901 161 S HN 1.494 nan 8.310 nan 0.000 0.491 162 G N 3.038 111.707 108.800 -0.219 0.000 2.159 162 G HA2 -0.213 3.747 3.960 0.000 0.000 0.256 162 G HA3 -0.213 3.747 3.960 0.000 0.000 0.256 162 G C 0.043 174.687 174.900 -0.427 0.000 0.977 162 G CA 0.141 45.069 45.100 -0.288 0.000 0.652 162 G HN 0.954 nan 8.290 nan 0.000 0.531 163 V N 2.098 121.757 119.914 -0.425 0.000 2.465 163 V HA 0.557 4.677 4.120 0.000 0.000 0.279 163 V C 0.094 175.889 176.094 -0.499 0.000 1.045 163 V CA -0.596 61.467 62.300 -0.394 0.000 0.938 163 V CB 1.463 33.168 31.823 -0.196 0.000 0.986 163 V HN 0.347 nan 8.190 nan 0.000 0.467 164 H N 2.220 121.189 119.070 -0.168 0.000 2.906 164 H HA 0.372 4.928 4.556 -0.000 0.000 0.324 164 H C -0.494 174.636 175.328 -0.330 0.000 0.973 164 H CA -0.422 55.437 56.048 -0.315 0.000 1.321 164 H CB 1.872 31.344 29.762 -0.484 0.000 1.535 164 H HN 0.540 nan 8.280 nan 0.000 0.518 165 T N 5.338 119.825 114.554 -0.112 0.000 2.770 165 T HA 0.280 4.630 4.350 0.000 0.000 0.297 165 T C 0.411 175.068 174.700 -0.072 0.000 0.997 165 T CA -0.497 61.604 62.100 0.003 0.000 0.949 165 T CB -0.130 68.790 68.868 0.086 0.000 0.941 165 T HN 0.164 nan 8.240 nan 0.000 0.457 166 F N 3.556 123.585 119.950 0.131 0.000 2.450 166 F HA 0.356 4.883 4.527 0.000 0.000 0.339 166 F C -1.579 174.281 175.800 0.099 0.000 1.146 166 F CA -2.225 55.835 58.000 0.100 0.000 1.267 166 F CB -0.201 38.852 39.000 0.088 0.000 1.178 166 F HN 0.326 nan 8.300 nan 0.000 0.585 167 P HA 0.178 nan 4.420 nan 0.000 0.269 167 P C -0.936 176.492 177.300 0.213 0.000 1.209 167 P CA -0.273 62.942 63.100 0.191 0.000 0.776 167 P CB 0.543 32.335 31.700 0.155 0.000 0.876 168 A N 2.266 125.203 122.820 0.196 0.000 2.386 168 A HA 0.473 4.793 4.320 0.000 0.000 0.248 168 A C 0.115 177.836 177.584 0.229 0.000 1.082 168 A CA -0.188 51.989 52.037 0.234 0.000 0.789 168 A CB -0.081 19.071 19.000 0.253 0.000 1.025 168 A HN 0.458 nan 8.150 nan 0.000 0.490 169 V N 0.201 120.242 119.914 0.212 0.000 2.815 169 V HA 0.744 4.864 4.120 0.000 0.000 0.314 169 V C -0.466 175.694 176.094 0.110 0.000 1.064 169 V CA -1.075 61.317 62.300 0.152 0.000 0.952 169 V CB 1.435 33.303 31.823 0.075 0.000 1.020 169 V HN 0.903 nan 8.190 nan 0.000 0.439 170 L N 3.696 124.918 121.223 -0.001 0.000 2.265 170 L HA 0.522 4.862 4.340 0.000 0.000 0.288 170 L C 0.304 177.064 176.870 -0.184 0.000 1.058 170 L CA 0.397 55.062 54.840 -0.291 0.000 0.809 170 L CB 0.873 42.746 42.059 -0.310 0.000 1.179 170 L HN 0.923 nan 8.230 nan 0.000 0.429 171 Q N 1.939 121.616 119.800 -0.205 0.000 2.318 171 Q HA 0.232 4.572 4.340 0.000 0.000 0.222 171 Q C 1.238 177.163 176.000 -0.125 0.000 1.003 171 Q CA 0.252 55.981 55.803 -0.123 0.000 0.936 171 Q CB 0.768 29.448 28.738 -0.097 0.000 1.204 171 Q HN 0.817 nan 8.270 nan 0.000 0.524 172 S N -0.590 115.059 115.700 -0.085 0.000 2.442 172 S HA -0.175 4.295 4.470 0.000 0.000 0.236 172 S C 1.794 176.341 174.600 -0.088 0.000 1.007 172 S CA 1.260 59.414 58.200 -0.076 0.000 0.965 172 S CB -0.373 62.796 63.200 -0.053 0.000 0.773 172 S HN 0.665 nan 8.310 nan 0.000 0.504 173 S N 0.732 116.376 115.700 -0.093 0.000 2.481 173 S HA 0.347 4.817 4.470 0.000 0.000 0.231 173 S C 1.724 176.242 174.600 -0.137 0.000 0.996 173 S CA 0.664 58.806 58.200 -0.095 0.000 0.942 173 S CB -0.786 62.369 63.200 -0.075 0.000 0.768 173 S HN 1.505 nan 8.310 nan 0.000 0.520 174 G N 0.276 108.969 108.800 -0.180 0.000 2.176 174 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 174 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 174 G C -0.161 174.556 174.900 -0.305 0.000 0.986 174 G CA 0.124 45.075 45.100 -0.247 0.000 0.643 174 G HN 0.518 nan 8.290 nan 0.000 0.522 175 L N 0.000 121.074 121.223 -0.248 0.000 2.334 175 L HA 0.717 5.057 4.340 0.000 0.000 0.272 175 L C 0.543 177.206 176.870 -0.344 0.000 1.020 175 L CA -1.543 53.178 54.840 -0.199 0.000 0.812 175 L CB 0.997 43.003 42.059 -0.089 0.000 1.264 175 L HN 0.087 nan 8.230 nan 0.000 0.439 176 Y N 0.373 120.485 120.300 -0.314 0.000 2.326 176 Y HA 0.513 5.063 4.550 -0.000 0.000 0.324 176 Y C 0.553 176.134 175.900 -0.533 0.000 1.291 176 Y CA 0.025 57.822 58.100 -0.504 0.000 1.348 176 Y CB 1.743 39.699 38.460 -0.839 0.000 1.294 176 Y HN 0.492 nan 8.280 nan 0.000 0.525 177 S N 1.519 117.196 115.700 -0.039 0.000 2.542 177 S HA 0.742 5.212 4.470 0.000 0.000 0.276 177 S C -2.017 172.731 174.600 0.247 0.000 1.148 177 S CA -0.694 57.601 58.200 0.158 0.000 0.886 177 S CB 0.488 63.751 63.200 0.104 0.000 1.109 177 S HN 0.647 nan 8.310 nan 0.000 0.458 178 L N 0.722 122.129 121.223 0.306 0.000 2.600 178 L HA 0.991 5.331 4.340 0.000 0.000 0.257 178 L C -0.739 176.273 176.870 0.236 0.000 1.048 178 L CA -0.528 54.470 54.840 0.263 0.000 0.869 178 L CB 1.354 43.589 42.059 0.294 0.000 1.482 178 L HN 0.456 nan 8.230 nan 0.000 0.408 179 S N -0.296 115.569 115.700 0.275 0.000 2.570 179 S HA 0.820 5.290 4.470 0.000 0.000 0.286 179 S C -1.165 173.698 174.600 0.440 0.000 1.099 179 S CA -0.596 57.783 58.200 0.300 0.000 0.913 179 S CB 1.770 65.104 63.200 0.223 0.000 1.085 179 S HN 0.861 nan 8.310 nan 0.000 0.480 180 S N 1.725 117.667 115.700 0.403 0.000 2.561 180 S HA 0.772 5.242 4.470 0.000 0.000 0.303 180 S C -0.692 174.215 174.600 0.511 0.000 1.110 180 S CA -0.570 57.901 58.200 0.451 0.000 1.034 180 S CB 0.517 63.985 63.200 0.447 0.000 1.010 180 S HN 0.766 nan 8.310 nan 0.000 0.482 181 V N 2.389 122.510 119.914 0.346 0.000 3.126 181 V HA 1.024 5.144 4.120 0.000 0.000 0.314 181 V C -0.680 175.315 176.094 -0.165 0.000 1.138 181 V CA -0.701 61.688 62.300 0.149 0.000 1.034 181 V CB 1.530 33.500 31.823 0.244 0.000 1.075 181 V HN 0.783 nan 8.190 nan 0.000 0.442 182 V N 1.530 121.223 119.914 -0.368 0.000 2.969 182 V HA 0.785 4.905 4.120 0.000 0.000 0.304 182 V C -0.311 175.562 176.094 -0.368 0.000 1.192 182 V CA 0.510 62.514 62.300 -0.494 0.000 0.962 182 V CB 2.651 33.925 31.823 -0.915 0.000 1.045 182 V HN 1.516 nan 8.190 nan 0.000 0.428 183 T N 3.422 117.813 114.554 -0.270 0.000 2.794 183 T HA 0.835 5.185 4.350 0.000 0.000 0.280 183 T C -0.425 174.146 174.700 -0.215 0.000 0.987 183 T CA -0.188 61.795 62.100 -0.195 0.000 0.993 183 T CB 1.280 70.088 68.868 -0.100 0.000 0.939 183 T HN 1.694 nan 8.240 nan 0.000 0.449 184 V N -0.803 118.988 119.914 -0.206 0.000 3.159 184 V HA 0.797 4.917 4.120 0.000 0.000 0.308 184 V C -3.308 172.743 176.094 -0.071 0.000 1.190 184 V CA -3.299 58.911 62.300 -0.150 0.000 1.037 184 V CB 1.572 33.247 31.823 -0.247 0.000 1.060 184 V HN 0.610 nan 8.190 nan 0.000 0.437 185 P HA 0.211 nan 4.420 nan 0.000 0.267 185 P C 0.965 178.276 177.300 0.019 0.000 1.205 185 P CA 0.515 63.619 63.100 0.006 0.000 0.765 185 P CB 1.019 32.733 31.700 0.024 0.000 0.828 186 S N 1.326 117.031 115.700 0.008 0.000 2.442 186 S HA -0.156 4.314 4.470 0.000 0.000 0.236 186 S C 1.619 176.240 174.600 0.034 0.000 1.007 186 S CA 1.377 59.587 58.200 0.016 0.000 0.965 186 S CB -1.172 62.033 63.200 0.007 0.000 0.773 186 S HN 0.493 nan 8.310 nan 0.000 0.504 187 S N 1.778 117.497 115.700 0.031 0.000 2.555 187 S HA 0.025 4.495 4.470 0.000 0.000 0.230 187 S C 1.703 176.330 174.600 0.046 0.000 0.978 187 S CA 0.581 58.800 58.200 0.032 0.000 0.934 187 S CB -0.568 62.646 63.200 0.023 0.000 0.766 187 S HN 0.763 nan 8.310 nan 0.000 0.533 188 S N 1.042 116.786 115.700 0.073 0.000 2.511 188 S HA 0.289 4.759 4.470 0.000 0.000 0.214 188 S C 1.557 176.239 174.600 0.136 0.000 0.997 188 S CA -0.303 57.955 58.200 0.097 0.000 0.908 188 S CB -0.709 62.576 63.200 0.141 0.000 0.803 188 S HN 0.460 nan 8.310 nan 0.000 0.504 189 L N 1.385 122.699 121.223 0.153 0.000 2.261 189 L HA 0.010 4.350 4.340 0.000 0.000 0.216 189 L C 2.655 179.588 176.870 0.105 0.000 1.114 189 L CA 1.250 56.194 54.840 0.174 0.000 0.777 189 L CB -0.812 41.316 42.059 0.116 0.000 0.910 189 L HN 0.573 nan 8.230 nan 0.000 0.440 190 G N -1.055 107.784 108.800 0.066 0.000 2.494 190 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 190 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 190 G C 1.601 176.514 174.900 0.022 0.000 1.140 190 G CA 1.067 46.191 45.100 0.041 0.000 0.801 190 G HN 0.450 nan 8.290 nan 0.000 0.536 191 T N -2.799 111.761 114.554 0.011 0.000 3.058 191 T HA 0.206 4.556 4.350 0.000 0.000 0.247 191 T C 1.023 175.685 174.700 -0.062 0.000 0.987 191 T CA 0.019 62.109 62.100 -0.017 0.000 1.062 191 T CB -0.014 68.845 68.868 -0.014 0.000 1.048 191 T HN 0.109 nan 8.240 nan 0.000 0.468 192 Q N 2.912 122.652 119.800 -0.100 0.000 2.297 192 Q HA 0.375 4.715 4.340 0.000 0.000 0.267 192 Q C -0.745 174.992 176.000 -0.439 0.000 1.006 192 Q CA 0.350 55.990 55.803 -0.272 0.000 0.896 192 Q CB 0.484 29.026 28.738 -0.328 0.000 1.186 192 Q HN 0.341 nan 8.270 nan 0.000 0.392 193 T N 4.853 119.172 114.554 -0.393 0.000 2.889 193 T HA 0.390 4.740 4.350 0.000 0.000 0.291 193 T C -1.041 173.384 174.700 -0.458 0.000 0.995 193 T CA 0.038 61.967 62.100 -0.284 0.000 1.092 193 T CB 0.226 69.025 68.868 -0.114 0.000 0.954 193 T HN 0.403 nan 8.240 nan 0.000 0.506 194 Y N 1.799 122.173 120.300 0.124 0.000 2.338 194 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 194 Y C -0.066 175.996 175.900 0.270 0.000 0.968 194 Y CA -1.102 57.133 58.100 0.225 0.000 1.123 194 Y CB 1.150 39.741 38.460 0.218 0.000 1.165 194 Y HN 0.441 nan 8.280 nan 0.000 0.452 195 I N 3.609 124.426 120.570 0.410 0.000 2.569 195 I HA 0.409 4.579 4.170 0.000 0.000 0.290 195 I C -0.814 175.221 176.117 -0.136 0.000 1.088 195 I CA -0.919 60.464 61.300 0.137 0.000 1.047 195 I CB 1.675 39.705 38.000 0.049 0.000 1.237 195 I HN 0.691 nan 8.210 nan 0.000 0.421 196 c N 2.694 120.954 118.600 -0.566 0.000 2.319 196 c HA 0.627 5.197 4.570 0.000 0.000 0.335 196 c C -0.257 173.520 174.090 -0.522 0.000 1.274 196 c CA -0.795 54.884 56.329 -1.084 0.000 1.806 196 c CB -0.235 41.355 42.510 -1.533 0.000 2.329 196 c HN 0.794 nan 8.230 nan 0.000 0.524 197 N N 1.953 120.395 118.700 -0.430 0.000 2.437 197 N HA 0.567 5.307 4.740 0.000 0.000 0.259 197 N C -0.909 174.463 175.510 -0.230 0.000 0.983 197 N CA -0.441 52.460 53.050 -0.247 0.000 0.937 197 N CB 1.693 40.083 38.487 -0.161 0.000 1.122 197 N HN 0.655 nan 8.380 nan 0.000 0.499 198 V N 2.035 121.833 119.914 -0.194 0.000 2.435 198 V HA 0.448 4.568 4.120 0.000 0.000 0.290 198 V C -0.304 175.715 176.094 -0.126 0.000 1.030 198 V CA -0.739 61.458 62.300 -0.171 0.000 0.881 198 V CB 1.343 33.056 31.823 -0.183 0.000 0.983 198 V HN 0.673 nan 8.190 nan 0.000 0.445 199 N N 2.037 120.670 118.700 -0.111 0.000 2.410 199 N HA 0.317 5.057 4.740 0.000 0.000 0.287 199 N C -1.023 174.458 175.510 -0.049 0.000 1.044 199 N CA -0.492 52.513 53.050 -0.076 0.000 0.881 199 N CB 1.206 39.649 38.487 -0.073 0.000 1.405 199 N HN 0.825 nan 8.380 nan 0.000 0.490 200 H N 3.886 122.866 119.070 -0.149 0.000 2.675 200 H HA 0.244 4.800 4.556 0.000 0.000 0.258 200 H C 0.188 175.461 175.328 -0.091 0.000 1.271 200 H CA -0.273 55.682 56.048 -0.155 0.000 1.462 200 H CB 0.743 30.397 29.762 -0.180 0.000 1.467 200 H HN 0.575 nan 8.280 nan 0.000 0.501 201 K N 2.531 122.769 120.400 -0.270 0.000 2.063 201 K HA -0.104 4.216 4.320 0.000 0.000 0.208 201 K C -1.008 175.402 176.600 -0.318 0.000 1.048 201 K CA 1.350 57.496 56.287 -0.235 0.000 0.928 201 K CB -0.655 31.747 32.500 -0.165 0.000 0.713 201 K HN 0.442 nan 8.250 nan 0.000 0.442 202 P HA -0.202 nan 4.420 nan 0.000 0.217 202 P C 1.036 178.193 177.300 -0.240 0.000 1.151 202 P CA 1.756 64.618 63.100 -0.398 0.000 0.849 202 P CB 0.048 31.446 31.700 -0.503 0.000 0.787 203 S N -3.643 111.904 115.700 -0.255 0.000 2.578 203 S HA 0.172 4.642 4.470 0.000 0.000 0.231 203 S C 0.406 175.010 174.600 0.006 0.000 0.994 203 S CA -0.421 57.787 58.200 0.014 0.000 0.956 203 S CB -1.215 62.127 63.200 0.237 0.000 0.870 203 S HN 0.118 nan 8.310 nan 0.000 0.494 204 N N 1.067 119.732 118.700 -0.057 0.000 2.727 204 N HA -0.121 4.619 4.740 0.000 0.000 0.249 204 N C -1.171 174.335 175.510 -0.006 0.000 1.048 204 N CA 0.806 53.834 53.050 -0.036 0.000 0.714 204 N CB -1.237 37.235 38.487 -0.024 0.000 0.959 204 N HN 0.434 nan 8.380 nan 0.000 0.544 205 T N 1.015 115.580 114.554 0.018 0.000 2.779 205 T HA 0.427 4.777 4.350 0.000 0.000 0.280 205 T C -0.056 174.641 174.700 -0.005 0.000 0.987 205 T CA -0.354 61.762 62.100 0.026 0.000 0.966 205 T CB 1.974 70.885 68.868 0.073 0.000 0.933 205 T HN 0.041 nan 8.240 nan 0.000 0.442 206 K N 2.193 122.577 120.400 -0.027 0.000 2.427 206 K HA 0.759 5.079 4.320 0.000 0.000 0.252 206 K C -1.477 175.087 176.600 -0.060 0.000 0.931 206 K CA -0.860 55.398 56.287 -0.048 0.000 0.793 206 K CB 2.659 35.132 32.500 -0.046 0.000 1.211 206 K HN 0.294 nan 8.250 nan 0.000 0.426 207 V N 2.051 121.915 119.914 -0.083 0.000 2.808 207 V HA 0.259 4.379 4.120 0.000 0.000 0.308 207 V C -1.367 174.661 176.094 -0.110 0.000 1.099 207 V CA -0.989 61.255 62.300 -0.093 0.000 0.920 207 V CB 2.334 34.090 31.823 -0.113 0.000 1.014 207 V HN 0.722 nan 8.190 nan 0.000 0.425 208 D N 3.271 123.615 120.400 -0.093 0.000 2.425 208 D HA 0.471 5.111 4.640 0.000 0.000 0.240 208 D C -0.555 175.693 176.300 -0.088 0.000 1.080 208 D CA -0.514 53.426 54.000 -0.100 0.000 0.836 208 D CB 2.427 43.185 40.800 -0.070 0.000 1.125 208 D HN 0.400 nan 8.370 nan 0.000 0.525 209 K N 1.882 122.215 120.400 -0.112 0.000 2.358 209 K HA 0.235 4.555 4.320 0.000 0.000 0.260 209 K C -0.581 176.005 176.600 -0.024 0.000 0.956 209 K CA -0.778 55.468 56.287 -0.068 0.000 0.834 209 K CB 1.256 33.706 32.500 -0.083 0.000 1.102 209 K HN 0.107 nan 8.250 nan 0.000 0.431 210 K N 3.213 123.629 120.400 0.026 0.000 2.276 210 K HA 0.316 4.636 4.320 0.000 0.000 0.283 210 K C -1.117 175.559 176.600 0.127 0.000 1.044 210 K CA -0.599 55.737 56.287 0.082 0.000 0.944 210 K CB 0.828 33.367 32.500 0.065 0.000 1.012 210 K HN 0.357 nan 8.250 nan 0.000 0.472 211 V N 5.614 125.655 119.914 0.212 0.000 2.378 211 V HA 0.268 4.388 4.120 0.000 0.000 0.288 211 V C -0.522 175.705 176.094 0.221 0.000 1.016 211 V CA -0.598 61.840 62.300 0.229 0.000 0.840 211 V CB 1.034 33.055 31.823 0.330 0.000 0.994 211 V HN 0.973 nan 8.190 nan 0.000 0.431 212 E N 6.061 126.355 120.200 0.157 0.000 2.369 212 E HA 0.637 4.987 4.350 0.000 0.000 0.270 212 E C -3.024 173.638 176.600 0.103 0.000 0.909 212 E CA -2.449 54.034 56.400 0.138 0.000 0.775 212 E CB 2.595 32.361 29.700 0.109 0.000 1.270 212 E HN 0.373 nan 8.360 nan 0.000 0.445 213 P HA 0.010 nan 4.420 nan 0.000 0.268 213 P C -0.527 176.806 177.300 0.055 0.000 1.204 213 P CA -0.234 62.905 63.100 0.064 0.000 0.768 213 P CB 0.727 32.461 31.700 0.057 0.000 0.842 214 K N 2.449 122.877 120.400 0.047 0.000 2.380 214 K HA 0.115 4.435 4.320 0.000 0.000 0.267 214 K C 0.394 177.015 176.600 0.034 0.000 0.990 214 K CA 0.198 56.509 56.287 0.041 0.000 0.946 214 K CB -0.087 32.434 32.500 0.034 0.000 0.937 214 K HN 0.375 nan 8.250 nan 0.000 0.491 218 K N 0.000 120.417 120.400 0.029 0.000 2.780 218 K HA 0.000 4.320 4.320 0.000 0.000 0.191 218 K CA 0.000 56.305 56.287 0.030 0.000 0.838 218 K CB 0.000 32.522 32.500 0.037 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543