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 2i2r_1_K DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMPV ANCPMPLAXX XXXXRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.580 177.584 -0.006 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 G N 0.233 109.045 108.800 0.019 0.000 3.434 4 G HA2 0.495 4.455 3.960 -0.000 0.000 0.258 4 G HA3 0.495 4.455 3.960 -0.000 0.000 0.258 4 G C 1.034 176.043 174.900 0.181 0.000 1.128 4 G CA 1.311 46.443 45.100 0.054 0.000 0.792 4 G HN 1.303 nan 8.290 nan 0.000 0.539 5 V N 0.542 120.546 119.914 0.150 0.000 2.809 5 V HA 0.268 4.388 4.120 -0.000 0.000 0.256 5 V C 2.775 179.003 176.094 0.224 0.000 1.080 5 V CA 2.252 64.679 62.300 0.212 0.000 1.102 5 V CB -0.459 31.382 31.823 0.029 0.000 0.705 5 V HN 0.346 nan 8.190 nan 0.000 0.475 6 A N 0.630 123.516 122.820 0.110 0.000 1.986 6 A HA 0.016 4.335 4.320 -0.000 0.000 0.220 6 A C 2.431 180.048 177.584 0.055 0.000 1.171 6 A CA 2.233 54.306 52.037 0.061 0.000 0.640 6 A CB -0.680 18.327 19.000 0.013 0.000 0.811 6 A HN 1.392 nan 8.150 nan 0.000 0.451 7 A N -2.640 120.216 122.820 0.059 0.000 2.239 7 A HA 0.089 4.408 4.320 -0.000 0.000 0.209 7 A C 1.528 179.044 177.584 -0.114 0.000 1.171 7 A CA 0.793 52.792 52.037 -0.063 0.000 0.768 7 A CB -0.679 18.252 19.000 -0.116 0.000 0.790 7 A HN 0.746 nan 8.150 nan 0.000 0.478 8 W N -1.443 119.853 121.300 -0.006 0.000 2.907 8 W HA 0.258 4.918 4.660 -0.001 0.000 0.271 8 W C 1.703 178.254 176.519 0.053 0.000 1.253 8 W CA 0.051 57.455 57.345 0.099 0.000 1.501 8 W CB -0.146 29.393 29.460 0.131 0.000 1.047 8 W HN 0.313 nan 8.180 nan 0.000 0.610 9 L N 2.734 124.072 121.223 0.191 0.000 2.042 9 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 9 L C -0.422 176.456 176.870 0.014 0.000 1.076 9 L CA 1.696 56.595 54.840 0.097 0.000 0.749 9 L CB -1.397 40.690 42.059 0.046 0.000 0.893 9 L HN -0.230 nan 8.230 nan 0.000 0.432 10 P HA -0.206 nan 4.420 nan 0.000 0.221 10 P C 1.449 178.638 177.300 -0.186 0.000 1.145 10 P CA 1.576 64.557 63.100 -0.198 0.000 0.795 10 P CB -0.260 31.241 31.700 -0.332 0.000 0.775 11 F N 0.421 120.392 119.950 0.035 0.000 2.234 11 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 11 F C 2.619 178.449 175.800 0.049 0.000 1.087 11 F CA 0.764 58.791 58.000 0.044 0.000 1.340 11 F CB -0.810 38.239 39.000 0.081 0.000 1.031 11 F HN -0.043 nan 8.300 nan 0.000 0.500 12 A N 0.873 123.815 122.820 0.202 0.000 1.840 12 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 12 A C 2.397 180.024 177.584 0.072 0.000 1.198 12 A CA 1.872 53.983 52.037 0.123 0.000 0.608 12 A CB -1.354 17.706 19.000 0.099 0.000 0.839 12 A HN 0.254 nan 8.150 nan 0.000 0.443 13 R N -0.408 120.116 120.500 0.040 0.000 2.154 13 R HA -0.045 4.295 4.340 -0.000 0.000 0.248 13 R C 2.423 178.734 176.300 0.019 0.000 1.155 13 R CA 2.477 58.586 56.100 0.015 0.000 0.979 13 R CB -1.862 28.432 30.300 -0.011 0.000 0.869 13 R HN 1.030 nan 8.270 nan 0.000 0.452 14 A N 0.407 123.246 122.820 0.032 0.000 1.933 14 A HA 0.264 4.584 4.320 -0.000 0.000 0.218 14 A C 2.709 180.320 177.584 0.044 0.000 1.175 14 A CA 1.692 53.753 52.037 0.040 0.000 0.628 14 A CB -0.617 18.429 19.000 0.075 0.000 0.814 14 A HN 1.071 nan 8.150 nan 0.000 0.444 15 A N -0.911 121.941 122.820 0.054 0.000 2.208 15 A HA 0.465 4.784 4.320 -0.000 0.000 0.209 15 A C 2.144 179.746 177.584 0.029 0.000 1.161 15 A CA 1.249 53.312 52.037 0.044 0.000 0.782 15 A CB -0.533 18.498 19.000 0.051 0.000 0.816 15 A HN 0.812 nan 8.150 nan 0.000 0.477 16 A N 0.472 123.306 122.820 0.024 0.000 1.874 16 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 16 A C 1.548 179.139 177.584 0.012 0.000 1.189 16 A CA 0.737 52.783 52.037 0.016 0.000 0.615 16 A CB -1.344 17.663 19.000 0.012 0.000 0.830 16 A HN 1.319 nan 8.150 nan 0.000 0.443 17 I N -0.015 120.561 120.570 0.011 0.000 3.298 17 I HA 0.319 4.489 4.170 -0.000 0.000 0.327 17 I C 1.523 177.645 176.117 0.008 0.000 1.247 17 I CA 1.096 62.400 61.300 0.008 0.000 1.416 17 I CB -1.711 36.293 38.000 0.008 0.000 1.360 17 I HN 1.584 nan 8.210 nan 0.000 0.507 18 G N 0.879 109.682 108.800 0.006 0.000 2.260 18 G HA2 0.328 4.288 3.960 -0.000 0.000 0.179 18 G HA3 0.328 4.288 3.960 -0.000 0.000 0.179 18 G C 0.131 175.034 174.900 0.004 0.000 1.002 18 G CA 1.074 46.177 45.100 0.005 0.000 0.677 18 G HN 2.764 nan 8.290 nan 0.000 0.486 19 W N -2.211 119.092 121.300 0.005 0.000 3.103 19 W HA 0.872 5.532 4.660 -0.000 0.000 0.411 19 W C 0.147 176.668 176.519 0.003 0.000 1.111 19 W CA 0.333 57.680 57.345 0.004 0.000 1.410 19 W CB -0.065 29.397 29.460 0.004 0.000 1.389 19 W HN 1.271 nan 8.180 nan 0.000 0.649 20 M N 2.506 122.108 119.600 0.003 0.000 4.044 20 M HA -0.006 4.474 4.480 -0.000 0.000 0.157 20 M C -1.925 174.375 176.300 0.001 0.000 1.532 20 M CA -0.524 54.778 55.300 0.003 0.000 1.096 20 M CB -1.924 30.678 32.600 0.004 0.000 1.346 20 M HN 0.717 nan 8.290 nan 0.000 0.194 21 P HA 0.509 nan 4.420 nan 0.000 0.274 21 P C 0.641 177.941 177.300 -0.000 0.000 1.260 21 P CA 0.339 63.440 63.100 0.000 0.000 0.793 21 P CB 0.440 32.140 31.700 -0.000 0.000 1.048 22 V N -0.707 119.207 119.914 -0.001 0.000 3.431 22 V HA 0.197 4.317 4.120 -0.000 0.000 0.253 22 V C 2.046 178.139 176.094 -0.002 0.000 1.184 22 V CA 1.353 63.652 62.300 -0.002 0.000 1.104 22 V CB -0.946 30.875 31.823 -0.002 0.000 0.799 22 V HN 0.585 nan 8.190 nan 0.000 0.462 23 A N 0.231 123.051 122.820 -0.001 0.000 2.239 23 A HA 0.466 4.785 4.320 -0.000 0.000 0.209 23 A C 0.966 178.549 177.584 -0.002 0.000 1.171 23 A CA 1.427 53.463 52.037 -0.001 0.000 0.768 23 A CB -1.351 17.648 19.000 -0.001 0.000 0.790 23 A HN 1.231 nan 8.150 nan 0.000 0.478 24 N N -3.225 115.474 118.700 -0.001 0.000 3.204 24 N HA 0.513 5.253 4.740 -0.000 0.000 0.285 24 N C 0.402 175.912 175.510 -0.001 0.000 1.536 24 N CA 0.131 53.180 53.050 -0.001 0.000 0.832 24 N CB 0.111 38.597 38.487 -0.001 0.000 1.645 24 N HN 1.806 nan 8.380 nan 0.000 0.586 25 C N 0.250 119.549 119.300 -0.001 0.000 4.024 25 C HA 0.108 4.568 4.460 -0.000 0.000 0.310 25 C C -2.111 172.879 174.990 -0.001 0.000 1.182 25 C CA 0.216 59.234 59.018 0.000 0.000 2.238 25 C CB -2.248 25.493 27.740 0.002 0.000 1.361 25 C HN 0.811 nan 8.230 nan 0.000 0.626 26 P HA 0.617 nan 4.420 nan 0.000 0.209 26 P C 0.305 177.603 177.300 -0.003 0.000 1.843 26 P CA 1.511 64.609 63.100 -0.003 0.000 0.985 26 P CB -0.022 31.676 31.700 -0.005 0.000 1.904 27 M N 0.550 120.149 119.600 -0.001 0.000 5.857 27 M HA 0.245 4.725 4.480 -0.000 0.000 0.688 27 M C -2.522 173.779 176.300 0.002 0.000 2.476 27 M CA -0.372 54.927 55.300 -0.000 0.000 0.208 27 M CB -0.565 32.036 32.600 0.001 0.000 1.486 27 M HN 0.018 nan 8.290 nan 0.000 0.732 28 P HA 0.686 nan 4.420 nan 0.000 0.198 28 P C 1.145 178.440 177.300 -0.009 0.000 1.161 28 P CA 1.149 64.248 63.100 -0.003 0.000 0.883 28 P CB -0.387 31.312 31.700 -0.002 0.000 0.725 29 L N 1.042 122.259 121.223 -0.010 0.000 2.525 29 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 29 L C 1.031 177.891 176.870 -0.016 0.000 1.218 29 L CA -0.379 54.452 54.840 -0.014 0.000 0.878 29 L CB -1.763 40.289 42.059 -0.012 0.000 1.127 29 L HN 0.466 nan 8.230 nan 0.000 0.492 38 Q N -0.049 119.770 119.800 0.033 0.000 3.018 38 Q HA 0.400 4.740 4.340 -0.000 0.000 0.209 38 Q C -1.029 175.004 176.000 0.054 0.000 1.036 38 Q CA -0.559 55.262 55.803 0.030 0.000 0.886 38 Q CB 1.585 30.340 28.738 0.028 0.000 2.058 38 Q HN 0.703 nan 8.270 nan 0.000 0.452 39 D N 0.595 121.034 120.400 0.065 0.000 2.192 39 D HA 0.277 4.917 4.640 -0.000 0.000 0.246 39 D C -1.271 175.180 176.300 0.251 0.000 1.042 39 D CA -0.004 54.073 54.000 0.128 0.000 0.847 39 D CB 1.155 41.974 40.800 0.031 0.000 1.186 39 D HN 0.357 nan 8.370 nan 0.000 0.461 40 E N 1.453 121.837 120.200 0.308 0.000 2.277 40 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 40 E C -0.711 176.081 176.600 0.320 0.000 0.901 40 E CA -0.880 55.697 56.400 0.294 0.000 0.782 40 E CB 1.734 31.542 29.700 0.181 0.000 1.228 40 E HN 0.224 nan 8.360 nan 0.000 0.424 41 L N 2.348 123.615 121.223 0.074 0.000 2.326 41 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 41 L C 0.204 177.090 176.870 0.027 0.000 1.092 41 L CA -0.421 54.331 54.840 -0.148 0.000 0.810 41 L CB -0.079 41.724 42.059 -0.426 0.000 1.153 41 L HN 0.500 nan 8.230 nan 0.000 0.439 42 I N -0.369 120.246 120.570 0.077 0.000 2.750 42 I HA 0.776 4.946 4.170 -0.000 0.000 0.308 42 I C -0.790 175.436 176.117 0.182 0.000 1.016 42 I CA -1.042 60.370 61.300 0.187 0.000 1.098 42 I CB 2.151 40.314 38.000 0.271 0.000 1.279 42 I HN 0.234 nan 8.210 nan 0.000 0.454 43 V N 5.475 125.551 119.914 0.270 0.000 2.378 43 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 43 V C -0.072 176.211 176.094 0.316 0.000 1.016 43 V CA -0.447 61.986 62.300 0.220 0.000 0.840 43 V CB 1.262 33.178 31.823 0.155 0.000 0.994 43 V HN 0.525 nan 8.190 nan 0.000 0.431 44 L N 4.587 125.982 121.223 0.287 0.000 2.283 44 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 44 L C 0.451 177.451 176.870 0.217 0.000 1.033 44 L CA -0.217 54.817 54.840 0.325 0.000 0.848 44 L CB 0.822 43.060 42.059 0.298 0.000 1.226 44 L HN 0.586 nan 8.230 nan 0.000 0.429 45 N N 3.063 121.886 118.700 0.205 0.000 2.431 45 N HA 0.130 4.870 4.740 -0.000 0.000 0.265 45 N C -1.045 174.462 175.510 -0.004 0.000 1.184 45 N CA -0.044 53.090 53.050 0.140 0.000 0.943 45 N CB 1.335 39.977 38.487 0.259 0.000 1.080 45 N HN 0.257 nan 8.380 nan 0.000 0.477 46 V N 3.604 123.491 119.914 -0.045 0.000 2.305 46 V HA 0.095 4.214 4.120 -0.000 0.000 0.275 46 V C 0.895 176.916 176.094 -0.122 0.000 1.020 46 V CA -0.319 61.873 62.300 -0.179 0.000 0.811 46 V CB 0.458 32.092 31.823 -0.315 0.000 1.031 46 V HN 0.865 nan 8.190 nan 0.000 0.439 47 S N 2.805 118.358 115.700 -0.246 0.000 3.270 47 S HA -0.198 4.272 4.470 -0.000 0.000 0.293 47 S C 1.187 175.849 174.600 0.103 0.000 1.278 47 S CA 1.825 60.015 58.200 -0.016 0.000 1.038 47 S CB -1.356 61.847 63.200 0.004 0.000 1.218 47 S HN 2.400 nan 8.310 nan 0.000 0.659 48 G N 1.102 109.968 108.800 0.110 0.000 3.435 48 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.197 48 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.197 48 G C -0.161 174.746 174.900 0.011 0.000 1.497 48 G CA -0.209 44.941 45.100 0.083 0.000 1.043 48 G HN 0.684 nan 8.290 nan 0.000 0.466 49 R N 1.834 122.308 120.500 -0.043 0.000 2.473 49 R HA 0.193 4.533 4.340 -0.000 0.000 0.315 49 R C 0.020 176.195 176.300 -0.207 0.000 0.972 49 R CA 0.071 56.060 56.100 -0.185 0.000 1.047 49 R CB 0.114 30.233 30.300 -0.302 0.000 0.932 49 R HN 0.367 nan 8.270 nan 0.000 0.411 50 R N 3.749 124.130 120.500 -0.198 0.000 2.419 50 R HA 0.144 4.484 4.340 -0.000 0.000 0.305 50 R C -0.306 175.897 176.300 -0.162 0.000 1.242 50 R CA -0.207 55.833 56.100 -0.100 0.000 1.105 50 R CB 0.171 30.444 30.300 -0.046 0.000 1.116 50 R HN 0.308 nan 8.270 nan 0.000 0.523 51 F N 1.497 121.412 119.950 -0.058 0.000 2.471 51 F HA 0.106 4.633 4.527 -0.000 0.000 0.353 51 F C 0.987 176.791 175.800 0.006 0.000 1.113 51 F CA 0.420 58.406 58.000 -0.024 0.000 1.262 51 F CB 0.802 39.788 39.000 -0.023 0.000 1.146 51 F HN 0.223 nan 8.300 nan 0.000 0.578 52 Q N 1.244 121.144 119.800 0.168 0.000 2.347 52 Q HA 0.593 4.933 4.340 -0.000 0.000 0.271 52 Q C -0.777 175.231 176.000 0.012 0.000 1.064 52 Q CA -0.844 54.992 55.803 0.056 0.000 0.800 52 Q CB 2.717 31.428 28.738 -0.046 0.000 1.304 52 Q HN 0.684 nan 8.270 nan 0.000 0.438 53 T N 0.373 114.901 114.554 -0.043 0.000 2.840 53 T HA 0.431 4.781 4.350 -0.000 0.000 0.317 53 T C -1.782 172.867 174.700 -0.084 0.000 1.401 53 T CA -0.540 61.523 62.100 -0.061 0.000 1.028 53 T CB 0.680 69.581 68.868 0.055 0.000 1.317 53 T HN 0.479 nan 8.240 nan 0.000 0.495 54 W N 3.470 124.819 121.300 0.082 0.000 2.216 54 W HA 0.397 5.056 4.660 -0.000 0.000 0.326 54 W C 1.914 178.474 176.519 0.068 0.000 1.319 54 W CA -0.501 56.888 57.345 0.074 0.000 1.213 54 W CB 0.578 30.078 29.460 0.067 0.000 1.171 54 W HN 0.739 nan 8.180 nan 0.000 0.557 55 R N 0.653 121.369 120.500 0.360 0.000 2.096 55 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 55 R C 2.116 178.527 176.300 0.185 0.000 1.139 55 R CA 2.506 58.736 56.100 0.216 0.000 0.952 55 R CB -0.640 29.773 30.300 0.188 0.000 0.854 55 R HN 0.725 nan 8.270 nan 0.000 0.436 56 T N -1.471 113.198 114.554 0.191 0.000 2.685 56 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 56 T C 1.865 176.661 174.700 0.160 0.000 1.034 56 T CA 2.067 64.247 62.100 0.134 0.000 1.149 56 T CB -0.999 67.916 68.868 0.078 0.000 0.860 56 T HN 0.281 nan 8.240 nan 0.000 0.449 57 T N 2.404 117.089 114.554 0.218 0.000 2.737 57 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 57 T C 1.870 176.741 174.700 0.286 0.000 1.040 57 T CA 1.285 63.525 62.100 0.234 0.000 1.142 57 T CB -0.468 68.550 68.868 0.250 0.000 0.861 57 T HN 0.339 nan 8.240 nan 0.000 0.456 58 L N 0.376 121.724 121.223 0.209 0.000 2.095 58 L HA 0.033 4.373 4.340 -0.000 0.000 0.204 58 L C 2.593 179.663 176.870 0.334 0.000 1.080 58 L CA 1.166 56.131 54.840 0.209 0.000 0.759 58 L CB -0.583 41.460 42.059 -0.026 0.000 0.914 58 L HN 0.300 nan 8.230 nan 0.000 0.439 59 E N 0.074 120.391 120.200 0.196 0.000 2.331 59 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 59 E C 2.116 178.784 176.600 0.114 0.000 1.008 59 E CA 0.528 57.011 56.400 0.139 0.000 0.843 59 E CB -0.094 29.658 29.700 0.087 0.000 0.761 59 E HN 0.299 nan 8.360 nan 0.000 0.507 60 R N 0.102 120.686 120.500 0.141 0.000 2.127 60 R HA -0.128 4.211 4.340 -0.000 0.000 0.238 60 R C 0.036 176.174 176.300 -0.269 0.000 1.134 60 R CA 1.090 57.163 56.100 -0.044 0.000 0.975 60 R CB 0.165 30.475 30.300 0.017 0.000 0.865 60 R HN 0.127 nan 8.270 nan 0.000 0.447 61 Y N 0.732 121.011 120.300 -0.034 0.000 2.787 61 Y HA 0.372 4.921 4.550 -0.001 0.000 0.352 61 Y C -2.155 173.765 175.900 0.034 0.000 1.027 61 Y CA -3.288 54.773 58.100 -0.065 0.000 1.219 61 Y CB 1.066 39.406 38.460 -0.199 0.000 1.110 61 Y HN 0.089 nan 8.280 nan 0.000 0.614 62 P HA 0.057 nan 4.420 nan 0.000 0.274 62 P C 0.357 177.722 177.300 0.109 0.000 1.260 62 P CA 0.256 63.427 63.100 0.117 0.000 0.793 62 P CB 0.939 32.676 31.700 0.062 0.000 1.048 63 D N -2.754 117.702 120.400 0.093 0.000 3.076 63 D HA -0.139 4.501 4.640 -0.000 0.000 0.218 63 D C -0.806 175.540 176.300 0.077 0.000 1.156 63 D CA 1.530 55.574 54.000 0.074 0.000 0.921 63 D CB -2.624 38.207 40.800 0.052 0.000 1.113 63 D HN 0.542 nan 8.370 nan 0.000 0.418 64 T N -3.186 111.436 114.554 0.114 0.000 2.841 64 T HA 0.584 4.934 4.350 -0.000 0.000 0.283 64 T C 1.658 176.434 174.700 0.127 0.000 1.000 64 T CA -0.287 61.877 62.100 0.105 0.000 0.977 64 T CB 1.911 70.850 68.868 0.120 0.000 0.979 64 T HN 0.099 nan 8.240 nan 0.000 0.446 65 L N 1.533 122.794 121.223 0.064 0.000 2.173 65 L HA -0.321 4.019 4.340 -0.000 0.000 0.239 65 L C 2.109 179.016 176.870 0.062 0.000 1.123 65 L CA 2.156 57.019 54.840 0.038 0.000 0.847 65 L CB -0.499 41.518 42.059 -0.069 0.000 0.940 65 L HN 0.786 nan 8.230 nan 0.000 0.450 66 L N -1.181 120.056 121.223 0.024 0.000 2.072 66 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 66 L C 2.581 179.460 176.870 0.015 0.000 1.079 66 L CA 1.510 56.302 54.840 -0.080 0.000 0.752 66 L CB -1.171 40.668 42.059 -0.367 0.000 0.906 66 L HN 0.344 nan 8.230 nan 0.000 0.436 67 G N -0.653 108.274 108.800 0.212 0.000 2.470 67 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.220 67 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.220 67 G C 0.889 175.879 174.900 0.150 0.000 1.121 67 G CA 0.899 46.165 45.100 0.277 0.000 0.766 67 G HN 0.482 nan 8.290 nan 0.000 0.553 68 S N -1.618 114.153 115.700 0.119 0.000 2.623 68 S HA 0.436 4.905 4.470 -0.000 0.000 0.287 68 S C 1.291 175.938 174.600 0.078 0.000 1.123 68 S CA 0.419 58.675 58.200 0.093 0.000 1.016 68 S CB 0.966 64.223 63.200 0.094 0.000 1.233 68 S HN -0.030 nan 8.310 nan 0.000 0.512 69 T N -0.615 113.982 114.554 0.073 0.000 2.985 69 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 69 T C 1.548 176.294 174.700 0.076 0.000 1.076 69 T CA 1.406 63.537 62.100 0.051 0.000 1.135 69 T CB -0.754 68.129 68.868 0.025 0.000 0.890 69 T HN 0.670 nan 8.240 nan 0.000 0.480 70 E N 1.248 121.539 120.200 0.151 0.000 2.086 70 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 70 E C 2.016 178.867 176.600 0.419 0.000 1.012 70 E CA 1.819 58.397 56.400 0.298 0.000 0.812 70 E CB -0.187 29.676 29.700 0.270 0.000 0.743 70 E HN 0.723 nan 8.360 nan 0.000 0.453 71 K N 0.284 120.891 120.400 0.345 0.000 2.362 71 K HA -0.211 4.109 4.320 -0.000 0.000 0.202 71 K C 1.768 178.738 176.600 0.617 0.000 1.045 71 K CA 1.615 58.199 56.287 0.495 0.000 0.936 71 K CB -0.026 32.591 32.500 0.194 0.000 0.747 71 K HN -0.020 nan 8.250 nan 0.000 0.467 72 E N 0.762 121.154 120.200 0.320 0.000 2.209 72 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 72 E C 0.943 177.616 176.600 0.122 0.000 0.993 72 E CA 1.023 57.527 56.400 0.174 0.000 0.819 72 E CB -0.264 29.370 29.700 -0.110 0.000 0.745 72 E HN 0.471 nan 8.360 nan 0.000 0.477 73 F N -1.345 118.776 119.950 0.285 0.000 2.699 73 F HA 0.012 4.538 4.527 -0.000 0.000 0.298 73 F C 0.946 176.657 175.800 -0.148 0.000 1.154 73 F CA 0.539 58.563 58.000 0.041 0.000 1.457 73 F CB -0.067 38.882 39.000 -0.086 0.000 1.106 73 F HN 0.023 nan 8.300 nan 0.000 0.585 74 F N -2.455 117.701 119.950 0.344 0.000 2.688 74 F HA 0.203 4.730 4.527 -0.001 0.000 0.310 74 F C 0.453 176.333 175.800 0.133 0.000 1.098 74 F CA -0.858 57.242 58.000 0.167 0.000 1.228 74 F CB -0.335 38.616 39.000 -0.082 0.000 1.042 74 F HN -0.277 nan 8.300 nan 0.000 0.557 75 F N 1.816 121.841 119.950 0.124 0.000 2.412 75 F HA 0.308 4.835 4.527 -0.001 0.000 0.348 75 F C 0.373 176.103 175.800 -0.117 0.000 1.102 75 F CA -0.521 57.366 58.000 -0.187 0.000 1.196 75 F CB 0.442 39.218 39.000 -0.372 0.000 1.144 75 F HN -0.188 nan 8.300 nan 0.000 0.541 76 N N 4.768 123.005 118.700 -0.772 0.000 2.437 76 N HA 0.067 4.807 4.740 -0.000 0.000 0.259 76 N C 0.660 175.757 175.510 -0.689 0.000 0.983 76 N CA -0.091 52.640 53.050 -0.532 0.000 0.937 76 N CB 1.405 39.666 38.487 -0.375 0.000 1.122 76 N HN 0.783 nan 8.380 nan 0.000 0.499 77 E N 2.659 122.684 120.200 -0.292 0.000 2.070 77 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 77 E C 0.505 177.016 176.600 -0.147 0.000 1.004 77 E CA 1.905 58.231 56.400 -0.123 0.000 0.805 77 E CB 0.261 29.947 29.700 -0.023 0.000 0.744 77 E HN 0.637 nan 8.360 nan 0.000 0.451 78 D N -0.870 119.437 120.400 -0.155 0.000 2.083 78 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 78 D C 2.033 178.240 176.300 -0.154 0.000 0.980 78 D CA 2.156 56.081 54.000 -0.125 0.000 0.851 78 D CB -1.358 39.376 40.800 -0.110 0.000 0.997 78 D HN 0.389 nan 8.370 nan 0.000 0.449 79 T N -0.938 113.501 114.554 -0.193 0.000 2.969 79 T HA -0.217 4.132 4.350 -0.000 0.000 0.271 79 T C 1.074 175.646 174.700 -0.213 0.000 1.127 79 T CA 1.392 63.385 62.100 -0.179 0.000 1.102 79 T CB -0.288 68.475 68.868 -0.175 0.000 0.855 79 T HN 0.029 nan 8.240 nan 0.000 0.536 80 K N 1.560 121.759 120.400 -0.335 0.000 3.071 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.265 80 K C -0.187 176.195 176.600 -0.362 0.000 1.060 80 K CA 1.338 57.423 56.287 -0.336 0.000 0.767 80 K CB -1.815 30.647 32.500 -0.064 0.000 1.241 80 K HN 0.970 nan 8.250 nan 0.000 0.486 81 E N -1.189 118.627 120.200 -0.641 0.000 2.412 81 E HA 0.240 4.590 4.350 -0.000 0.000 0.279 81 E C -1.006 175.383 176.600 -0.351 0.000 0.984 81 E CA -1.119 55.111 56.400 -0.284 0.000 0.788 81 E CB 0.627 30.305 29.700 -0.037 0.000 1.277 81 E HN 0.046 nan 8.360 nan 0.000 0.455 82 Y N 1.075 121.457 120.300 0.137 0.000 2.377 82 Y HA 0.333 4.883 4.550 0.000 0.000 0.330 82 Y C -0.312 175.587 175.900 -0.002 0.000 1.108 82 Y CA -0.149 58.019 58.100 0.113 0.000 1.308 82 Y CB 0.598 39.225 38.460 0.278 0.000 1.216 82 Y HN 0.424 nan 8.280 nan 0.000 0.518 83 F N 4.761 124.595 119.950 -0.193 0.000 2.507 83 F HA 0.650 5.177 4.527 -0.000 0.000 0.325 83 F C -1.873 173.730 175.800 -0.329 0.000 1.116 83 F CA -1.545 56.361 58.000 -0.158 0.000 0.930 83 F CB 0.679 39.636 39.000 -0.072 0.000 1.146 83 F HN 0.256 nan 8.300 nan 0.000 0.447 84 F N 4.458 124.083 119.950 -0.543 0.000 2.518 84 F HA 0.253 4.780 4.527 -0.000 0.000 0.323 84 F C 0.232 175.581 175.800 -0.751 0.000 1.129 84 F CA -0.941 56.851 58.000 -0.346 0.000 0.920 84 F CB 1.380 40.327 39.000 -0.089 0.000 1.160 84 F HN 0.368 nan 8.300 nan 0.000 0.440 85 D N 2.785 123.065 120.400 -0.199 0.000 2.870 85 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 85 D C 0.295 176.557 176.300 -0.063 0.000 1.234 85 D CA 0.066 54.017 54.000 -0.082 0.000 0.844 85 D CB -0.039 40.898 40.800 0.228 0.000 1.051 85 D HN 0.200 nan 8.370 nan 0.000 0.469 86 R N 0.061 120.501 120.500 -0.101 0.000 2.705 86 R HA 0.325 4.665 4.340 -0.000 0.000 0.246 86 R C -0.111 176.182 176.300 -0.013 0.000 1.142 86 R CA -0.863 55.171 56.100 -0.109 0.000 1.114 86 R CB -0.486 29.699 30.300 -0.193 0.000 1.256 86 R HN 0.122 nan 8.270 nan 0.000 0.536 87 D N 1.298 121.714 120.400 0.027 0.000 2.458 87 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 87 D C -1.338 175.040 176.300 0.131 0.000 1.146 87 D CA -1.056 52.991 54.000 0.079 0.000 0.877 87 D CB 0.946 41.803 40.800 0.096 0.000 1.176 87 D HN 0.111 nan 8.370 nan 0.000 0.461 88 P HA -0.076 nan 4.420 nan 0.000 0.222 88 P C 0.988 178.467 177.300 0.299 0.000 1.157 88 P CA 0.496 63.725 63.100 0.215 0.000 0.816 88 P CB 0.345 32.151 31.700 0.178 0.000 0.813 89 E N 0.879 121.217 120.200 0.229 0.000 2.023 89 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 89 E C 2.062 178.798 176.600 0.227 0.000 1.003 89 E CA 1.227 57.770 56.400 0.238 0.000 0.809 89 E CB -1.412 28.414 29.700 0.211 0.000 0.755 89 E HN -0.115 nan 8.360 nan 0.000 0.449 90 V N 0.679 120.714 119.914 0.201 0.000 2.392 90 V HA -0.222 3.897 4.120 -0.000 0.000 0.249 90 V C 2.212 178.355 176.094 0.083 0.000 1.059 90 V CA 1.872 64.280 62.300 0.181 0.000 1.051 90 V CB -0.644 31.310 31.823 0.218 0.000 0.658 90 V HN 0.343 nan 8.190 nan 0.000 0.455 91 F N 0.781 120.659 119.950 -0.120 0.000 2.184 91 F HA -0.275 4.252 4.527 0.000 0.000 0.301 91 F C 2.517 178.039 175.800 -0.464 0.000 1.076 91 F CA 1.797 59.543 58.000 -0.423 0.000 1.295 91 F CB -0.158 38.544 39.000 -0.497 0.000 1.026 91 F HN 0.010 nan 8.300 nan 0.000 0.494 92 R N -0.666 119.855 120.500 0.035 0.000 2.096 92 R HA -0.259 4.080 4.340 -0.000 0.000 0.240 92 R C 2.253 178.546 176.300 -0.013 0.000 1.139 92 R CA 2.108 58.258 56.100 0.084 0.000 0.952 92 R CB -1.002 29.433 30.300 0.224 0.000 0.854 92 R HN 0.397 nan 8.270 nan 0.000 0.436 93 C N -0.692 118.606 119.300 -0.004 0.000 2.453 93 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 93 C C 2.651 177.602 174.990 -0.066 0.000 1.262 93 C CA 0.195 59.234 59.018 0.035 0.000 1.718 93 C CB -0.748 27.072 27.740 0.133 0.000 2.031 93 C HN 0.307 nan 8.230 nan 0.000 0.480 94 V N 1.168 120.911 119.914 -0.286 0.000 2.252 94 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 94 V C 2.449 178.347 176.094 -0.327 0.000 1.056 94 V CA 2.158 64.189 62.300 -0.448 0.000 1.022 94 V CB -0.895 30.346 31.823 -0.971 0.000 0.641 94 V HN 0.462 nan 8.190 nan 0.000 0.445 95 L N 0.680 121.555 121.223 -0.581 0.000 1.989 95 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 95 L C 2.240 179.106 176.870 -0.007 0.000 1.071 95 L CA 1.956 56.586 54.840 -0.350 0.000 0.749 95 L CB -1.235 40.640 42.059 -0.306 0.000 0.890 95 L HN 0.340 nan 8.230 nan 0.000 0.431 96 N N -1.086 117.628 118.700 0.024 0.000 2.348 96 N HA -0.246 4.493 4.740 -0.000 0.000 0.185 96 N C 1.859 177.441 175.510 0.120 0.000 1.019 96 N CA 1.424 54.535 53.050 0.102 0.000 0.880 96 N CB -0.221 38.341 38.487 0.125 0.000 0.965 96 N HN 0.455 nan 8.380 nan 0.000 0.437 97 F N 0.625 120.555 119.950 -0.034 0.000 2.186 97 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 97 F C 1.682 177.376 175.800 -0.176 0.000 1.090 97 F CA 1.064 58.974 58.000 -0.152 0.000 1.307 97 F CB -0.297 38.530 39.000 -0.289 0.000 1.019 97 F HN -0.059 nan 8.300 nan 0.000 0.489 98 Y N 0.586 120.754 120.300 -0.220 0.000 2.421 98 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 98 Y C 2.372 178.231 175.900 -0.069 0.000 1.136 98 Y CA 1.117 59.119 58.100 -0.163 0.000 1.255 98 Y CB -0.474 37.967 38.460 -0.033 0.000 0.991 98 Y HN 0.012 nan 8.280 nan 0.000 0.552 99 R N -0.365 120.190 120.500 0.090 0.000 2.043 99 R HA 0.035 4.375 4.340 -0.000 0.000 0.221 99 R C 0.886 177.205 176.300 0.032 0.000 1.196 99 R CA 1.227 57.380 56.100 0.089 0.000 0.949 99 R CB -0.916 29.450 30.300 0.109 0.000 0.838 99 R HN 0.157 nan 8.270 nan 0.000 0.446 100 T N -1.424 113.140 114.554 0.017 0.000 2.904 100 T HA 0.223 4.573 4.350 -0.000 0.000 0.290 100 T C 1.420 176.041 174.700 -0.130 0.000 1.018 100 T CA -0.345 61.748 62.100 -0.011 0.000 1.075 100 T CB 1.627 70.526 68.868 0.052 0.000 0.986 100 T HN 0.356 nan 8.240 nan 0.000 0.523 101 G N 1.170 109.891 108.800 -0.132 0.000 2.485 101 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.221 101 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.221 101 G C 0.417 175.123 174.900 -0.324 0.000 1.115 101 G CA 0.332 45.298 45.100 -0.223 0.000 0.751 101 G HN 0.754 nan 8.290 nan 0.000 0.567 102 K N 0.029 120.324 120.400 -0.175 0.000 2.276 102 K HA 0.443 4.763 4.320 -0.000 0.000 0.283 102 K C -0.899 175.630 176.600 -0.117 0.000 1.044 102 K CA -0.728 55.448 56.287 -0.185 0.000 0.944 102 K CB 2.050 34.369 32.500 -0.301 0.000 1.012 102 K HN 0.087 nan 8.250 nan 0.000 0.472 103 L N 4.359 125.612 121.223 0.050 0.000 2.257 103 L HA 0.199 4.539 4.340 -0.000 0.000 0.290 103 L C -0.750 176.020 176.870 -0.165 0.000 1.044 103 L CA -0.008 54.856 54.840 0.041 0.000 0.810 103 L CB 0.240 42.230 42.059 -0.115 0.000 1.193 103 L HN 0.560 nan 8.230 nan 0.000 0.425 104 H N 4.034 123.169 119.070 0.108 0.000 2.479 104 H HA 0.183 4.739 4.556 -0.001 0.000 0.335 104 H C -1.353 174.028 175.328 0.089 0.000 1.142 104 H CA -0.360 55.735 56.048 0.079 0.000 1.234 104 H CB 1.522 31.308 29.762 0.041 0.000 1.503 104 H HN 0.615 nan 8.280 nan 0.000 0.510 105 Y N 5.103 125.416 120.300 0.022 0.000 2.425 105 Y HA 0.206 4.756 4.550 -0.000 0.000 0.347 105 Y C -2.146 173.596 175.900 -0.263 0.000 0.976 105 Y CA -2.988 54.973 58.100 -0.232 0.000 1.190 105 Y CB 0.672 39.053 38.460 -0.131 0.000 1.136 105 Y HN 0.352 nan 8.280 nan 0.000 0.517 106 P HA 0.032 nan 4.420 nan 0.000 0.258 106 P C 0.273 176.799 177.300 -1.290 0.000 1.214 106 P CA 0.308 62.834 63.100 -0.958 0.000 0.872 106 P CB 0.046 31.060 31.700 -1.143 0.000 0.890 107 R N 2.626 122.695 120.500 -0.719 0.000 2.500 107 R HA -0.082 4.258 4.340 -0.000 0.000 0.212 107 R C 0.888 177.039 176.300 -0.249 0.000 1.330 107 R CA 1.227 57.034 56.100 -0.488 0.000 1.262 107 R CB -2.025 28.186 30.300 -0.148 0.000 0.998 107 R HN 0.762 nan 8.270 nan 0.000 0.484 108 Y N -3.976 116.131 120.300 -0.322 0.000 2.723 108 Y HA 0.411 4.960 4.550 -0.001 0.000 0.272 108 Y C 0.487 176.309 175.900 -0.130 0.000 1.142 108 Y CA -1.035 56.966 58.100 -0.166 0.000 1.217 108 Y CB 0.107 38.495 38.460 -0.119 0.000 1.391 108 Y HN 0.062 nan 8.280 nan 0.000 0.479 109 E N 1.765 121.626 120.200 -0.566 0.000 2.436 109 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 109 E C -0.245 176.332 176.600 -0.038 0.000 1.063 109 E CA 0.264 56.524 56.400 -0.234 0.000 0.944 109 E CB 1.294 30.768 29.700 -0.377 0.000 0.950 109 E HN 0.494 nan 8.360 nan 0.000 0.444 110 C N 4.775 124.118 119.300 0.071 0.000 2.593 110 C HA 0.097 4.557 4.460 -0.000 0.000 0.409 110 C C 2.288 177.390 174.990 0.186 0.000 1.304 110 C CA -0.880 58.208 59.018 0.116 0.000 2.007 110 C CB -0.853 26.943 27.740 0.093 0.000 2.614 110 C HN 0.677 nan 8.230 nan 0.000 0.585 111 I N 4.352 125.025 120.570 0.172 0.000 2.053 111 I HA -0.173 3.997 4.170 -0.000 0.000 0.236 111 I C 2.708 178.941 176.117 0.192 0.000 1.038 111 I CA 2.421 63.810 61.300 0.149 0.000 1.304 111 I CB -1.656 36.308 38.000 -0.060 0.000 1.023 111 I HN 0.973 nan 8.210 nan 0.000 0.395 112 S N 0.414 116.175 115.700 0.103 0.000 2.372 112 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 112 S C 2.196 176.867 174.600 0.119 0.000 1.044 112 S CA 1.991 60.243 58.200 0.087 0.000 1.050 112 S CB -0.375 62.855 63.200 0.051 0.000 0.901 112 S HN 0.525 nan 8.310 nan 0.000 0.447 113 A N -0.332 122.571 122.820 0.139 0.000 1.986 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 113 A C 2.036 179.737 177.584 0.195 0.000 1.171 113 A CA 1.936 54.059 52.037 0.144 0.000 0.640 113 A CB -0.866 18.218 19.000 0.140 0.000 0.811 113 A HN 0.951 nan 8.150 nan 0.000 0.451 114 Y N -0.842 119.511 120.300 0.089 0.000 2.462 114 Y HA 0.142 4.692 4.550 -0.001 0.000 0.253 114 Y C 1.233 177.185 175.900 0.086 0.000 1.095 114 Y CA 0.522 58.681 58.100 0.097 0.000 1.283 114 Y CB 0.425 38.967 38.460 0.135 0.000 1.138 114 Y HN 0.217 nan 8.280 nan 0.000 0.522 115 D N 0.853 121.289 120.400 0.059 0.000 2.123 115 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 115 D C 1.368 177.633 176.300 -0.058 0.000 0.976 115 D CA 1.532 55.498 54.000 -0.057 0.000 0.831 115 D CB -0.310 40.526 40.800 0.059 0.000 0.974 115 D HN 0.374 nan 8.370 nan 0.000 0.469 116 D N 0.910 121.312 120.400 0.003 0.000 2.126 116 D HA -0.156 4.484 4.640 -0.000 0.000 0.190 116 D C 1.982 178.277 176.300 -0.007 0.000 1.001 116 D CA 1.004 55.008 54.000 0.006 0.000 0.841 116 D CB -0.077 40.735 40.800 0.020 0.000 0.949 116 D HN 0.207 nan 8.370 nan 0.000 0.446 117 E N 0.058 120.251 120.200 -0.011 0.000 2.077 117 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 117 E C 2.547 179.183 176.600 0.059 0.000 0.989 117 E CA 0.328 56.738 56.400 0.018 0.000 0.800 117 E CB -0.333 29.431 29.700 0.106 0.000 0.746 117 E HN 0.364 nan 8.360 nan 0.000 0.452 118 L N 0.646 121.807 121.223 -0.103 0.000 2.079 118 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 118 L C 2.582 179.401 176.870 -0.084 0.000 1.081 118 L CA 1.167 55.911 54.840 -0.160 0.000 0.752 118 L CB -0.551 41.278 42.059 -0.383 0.000 0.896 118 L HN 0.075 nan 8.230 nan 0.000 0.433 119 A N -0.325 122.457 122.820 -0.063 0.000 1.933 119 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 119 A C 2.161 179.732 177.584 -0.022 0.000 1.175 119 A CA 1.471 53.484 52.037 -0.041 0.000 0.628 119 A CB -0.764 18.225 19.000 -0.019 0.000 0.814 119 A HN 0.402 nan 8.150 nan 0.000 0.444 120 F N -0.520 119.313 119.950 -0.194 0.000 2.075 120 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 120 F C 1.876 177.474 175.800 -0.336 0.000 1.113 120 F CA 1.738 59.558 58.000 -0.299 0.000 1.218 120 F CB -0.307 38.398 39.000 -0.491 0.000 0.984 120 F HN 0.294 nan 8.300 nan 0.000 0.472 121 Y N 0.527 120.833 120.300 0.011 0.000 2.578 121 Y HA 0.228 4.777 4.550 -0.001 0.000 0.297 121 Y C 1.866 177.667 175.900 -0.165 0.000 1.176 121 Y CA 0.455 58.468 58.100 -0.146 0.000 1.315 121 Y CB -0.584 37.774 38.460 -0.170 0.000 1.031 121 Y HN 0.271 nan 8.280 nan 0.000 0.524 122 G N 0.389 109.157 108.800 -0.052 0.000 2.136 122 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.242 122 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.242 122 G C -0.252 174.585 174.900 -0.104 0.000 0.989 122 G CA -0.138 44.920 45.100 -0.070 0.000 0.682 122 G HN 0.220 nan 8.290 nan 0.000 0.522 123 I N 1.166 121.637 120.570 -0.165 0.000 2.359 123 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 123 I C 0.754 176.702 176.117 -0.282 0.000 0.987 123 I CA -0.899 60.212 61.300 -0.314 0.000 1.225 123 I CB 1.384 39.070 38.000 -0.524 0.000 1.366 123 I HN -0.050 nan 8.210 nan 0.000 0.466 124 L N 9.388 130.450 121.223 -0.268 0.000 2.367 124 L HA 0.191 4.531 4.340 -0.000 0.000 0.275 124 L C -1.026 175.695 176.870 -0.249 0.000 1.129 124 L CA -1.155 53.563 54.840 -0.203 0.000 0.839 124 L CB 0.683 42.658 42.059 -0.140 0.000 1.133 124 L HN 0.414 nan 8.230 nan 0.000 0.453 125 P HA -0.240 nan 4.420 nan 0.000 0.224 125 P C 0.234 177.335 177.300 -0.330 0.000 1.153 125 P CA 1.580 64.546 63.100 -0.223 0.000 0.947 125 P CB 0.158 31.818 31.700 -0.066 0.000 0.790 126 E N -0.947 119.126 120.200 -0.213 0.000 3.351 126 E HA 0.287 4.637 4.350 -0.000 0.000 0.220 126 E C 0.507 177.016 176.600 -0.151 0.000 1.150 126 E CA -0.240 56.037 56.400 -0.205 0.000 1.359 126 E CB -0.659 28.977 29.700 -0.105 0.000 1.365 126 E HN 0.228 nan 8.360 nan 0.000 0.434 127 I N 1.000 121.455 120.570 -0.192 0.000 3.735 127 I HA 0.111 4.280 4.170 -0.000 0.000 0.310 127 I C 0.613 176.661 176.117 -0.115 0.000 1.270 127 I CA -0.269 60.955 61.300 -0.127 0.000 1.207 127 I CB -0.184 37.730 38.000 -0.143 0.000 1.013 127 I HN 0.416 nan 8.210 nan 0.000 0.452 128 I N 2.047 122.511 120.570 -0.177 0.000 2.683 128 I HA 0.034 4.204 4.170 -0.000 0.000 0.286 128 I C 1.433 177.498 176.117 -0.087 0.000 1.175 128 I CA 0.028 61.236 61.300 -0.153 0.000 1.429 128 I CB 0.275 38.144 38.000 -0.218 0.000 1.371 128 I HN 0.121 nan 8.210 nan 0.000 0.569 129 G N 3.882 112.630 108.800 -0.087 0.000 2.699 129 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.246 129 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.246 129 G C 0.384 175.279 174.900 -0.008 0.000 1.219 129 G CA -0.314 44.754 45.100 -0.053 0.000 0.866 129 G HN 0.728 nan 8.290 nan 0.000 0.572 130 D N -0.880 119.526 120.400 0.010 0.000 2.218 130 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 130 D C 2.579 178.909 176.300 0.049 0.000 0.976 130 D CA 1.653 55.668 54.000 0.026 0.000 0.853 130 D CB -0.222 40.592 40.800 0.023 0.000 0.939 130 D HN 0.470 nan 8.370 nan 0.000 0.481 131 C N -0.922 118.419 119.300 0.068 0.000 2.425 131 C HA -0.055 4.404 4.460 -0.000 0.000 0.277 131 C C 2.489 177.548 174.990 0.116 0.000 1.280 131 C CA -0.023 59.054 59.018 0.098 0.000 1.744 131 C CB -1.083 26.743 27.740 0.144 0.000 1.989 131 C HN 0.364 nan 8.230 nan 0.000 0.491 132 C N -1.316 118.059 119.300 0.125 0.000 2.964 132 C HA 0.279 4.739 4.460 -0.000 0.000 0.358 132 C C 3.142 178.227 174.990 0.158 0.000 1.289 132 C CA 0.534 59.654 59.018 0.170 0.000 1.856 132 C CB -1.579 26.290 27.740 0.214 0.000 2.488 132 C HN 0.698 nan 8.230 nan 0.000 0.604 133 Y N 0.975 121.329 120.300 0.091 0.000 2.569 133 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 133 Y C 2.156 178.124 175.900 0.114 0.000 1.144 133 Y CA 1.637 59.794 58.100 0.095 0.000 1.321 133 Y CB -0.644 37.836 38.460 0.034 0.000 0.982 133 Y HN 0.449 nan 8.280 nan 0.000 0.558 134 E N -0.309 119.949 120.200 0.097 0.000 2.028 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 134 E C 1.903 178.555 176.600 0.087 0.000 0.988 134 E CA 1.106 57.553 56.400 0.079 0.000 0.799 134 E CB -0.189 29.553 29.700 0.070 0.000 0.755 134 E HN 0.737 nan 8.360 nan 0.000 0.447 135 E N -0.070 120.208 120.200 0.131 0.000 2.216 135 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 135 E C 1.863 178.522 176.600 0.098 0.000 0.988 135 E CA 0.194 56.686 56.400 0.154 0.000 0.834 135 E CB -0.166 29.680 29.700 0.242 0.000 0.772 135 E HN 0.337 nan 8.360 nan 0.000 0.479 136 Y N 1.511 121.747 120.300 -0.107 0.000 2.293 136 Y HA -0.283 4.267 4.550 -0.000 0.000 0.291 136 Y C 2.426 178.209 175.900 -0.195 0.000 1.137 136 Y CA 2.494 60.387 58.100 -0.344 0.000 1.202 136 Y CB 0.036 38.333 38.460 -0.271 0.000 0.990 136 Y HN 0.002 nan 8.280 nan 0.000 0.537 137 K N 0.174 120.539 120.400 -0.058 0.000 1.967 137 K HA -0.172 4.147 4.320 -0.000 0.000 0.212 137 K C 1.649 178.179 176.600 -0.118 0.000 1.044 137 K CA 1.950 58.179 56.287 -0.096 0.000 0.942 137 K CB -1.385 31.109 32.500 -0.010 0.000 0.726 137 K HN 0.402 nan 8.250 nan 0.000 0.440 138 D N 0.063 120.431 120.400 -0.052 0.000 2.403 138 D HA -0.063 4.577 4.640 -0.000 0.000 0.227 138 D C 1.080 177.352 176.300 -0.046 0.000 0.995 138 D CA 1.032 55.011 54.000 -0.034 0.000 0.928 138 D CB 0.039 40.840 40.800 0.002 0.000 0.887 138 D HN 0.660 nan 8.370 nan 0.000 0.529 139 R N -2.544 117.902 120.500 -0.090 0.000 2.661 139 R HA 0.487 4.827 4.340 -0.000 0.000 0.429 139 R C 0.174 176.366 176.300 -0.180 0.000 1.044 139 R CA -0.526 55.522 56.100 -0.088 0.000 1.065 139 R CB 0.182 30.478 30.300 -0.007 0.000 1.377 139 R HN -0.073 nan 8.270 nan 0.000 0.600 140 K N 0.000 120.248 120.400 -0.254 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 56.107 56.287 -0.301 0.000 0.838 140 K CB 0.000 32.151 32.500 -0.582 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543