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 3klo_1_D DATA FIRST_RESID 4 DATA SEQUENCE ENKLNVRMLS DVCMQSRLLK EALESKLPLA LEITPFSELW LEENKPESRS DATA SEQUENCE IQMLVIDYSR ISDDVLTDYS SFKHISCPDA KEVIINCPQD IEHKLLFKWN DATA SEQUENCE NLAGVFYIDD DMDTLIKGMS KILQDEMWLT RKLAQEYILH YRAGNSVVTX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH LHNVFKKINA DATA SEQUENCE KNRLQALIWA KNN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.009 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 5 N N 0.479 119.174 118.700 -0.008 0.000 2.693 5 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 5 N C -1.276 174.228 175.510 -0.010 0.000 1.119 5 N CA 1.692 54.736 53.050 -0.009 0.000 0.717 5 N CB -0.605 37.877 38.487 -0.009 0.000 1.071 5 N HN 0.291 nan 8.380 nan 0.000 0.555 6 K N 0.503 120.897 120.400 -0.010 0.000 2.606 6 K HA 0.200 4.520 4.320 -0.000 0.000 0.259 6 K C -0.850 175.745 176.600 -0.009 0.000 1.001 6 K CA -0.621 55.659 56.287 -0.011 0.000 0.881 6 K CB 1.052 33.545 32.500 -0.012 0.000 1.288 6 K HN 0.063 nan 8.250 nan 0.000 0.452 7 L N 3.218 124.436 121.223 -0.009 0.000 2.525 7 L HA 0.073 4.413 4.340 -0.000 0.000 0.278 7 L C 0.139 177.007 176.870 -0.004 0.000 1.218 7 L CA 0.574 55.411 54.840 -0.005 0.000 0.878 7 L CB 0.266 42.322 42.059 -0.005 0.000 1.127 7 L HN 0.533 nan 8.230 nan 0.000 0.492 8 N N 4.284 122.985 118.700 0.001 0.000 2.448 8 N HA 0.143 4.883 4.740 -0.000 0.000 0.250 8 N C -1.387 174.130 175.510 0.012 0.000 1.136 8 N CA -0.133 52.920 53.050 0.004 0.000 0.953 8 N CB 0.246 38.736 38.487 0.006 0.000 1.251 8 N HN 0.351 nan 8.380 nan 0.000 0.502 9 V N 3.464 123.383 119.914 0.007 0.000 2.459 9 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 9 V C 0.259 176.358 176.094 0.009 0.000 1.029 9 V CA -0.888 61.419 62.300 0.011 0.000 0.874 9 V CB 1.627 33.449 31.823 -0.001 0.000 0.985 9 V HN 0.449 nan 8.190 nan 0.000 0.438 10 R N 4.157 124.670 120.500 0.021 0.000 2.360 10 R HA 0.578 4.918 4.340 -0.000 0.000 0.318 10 R C -0.703 175.586 176.300 -0.019 0.000 0.950 10 R CA -0.443 55.660 56.100 0.006 0.000 0.837 10 R CB 1.375 31.700 30.300 0.041 0.000 1.165 10 R HN 0.825 nan 8.270 nan 0.000 0.458 11 M N 5.172 124.744 119.600 -0.047 0.000 2.144 11 M HA 0.340 4.820 4.480 -0.000 0.000 0.356 11 M C -1.094 175.129 176.300 -0.128 0.000 1.217 11 M CA -0.686 54.576 55.300 -0.063 0.000 1.087 11 M CB 0.643 33.215 32.600 -0.046 0.000 1.609 11 M HN 0.445 nan 8.290 nan 0.000 0.467 12 L N 4.815 125.926 121.223 -0.187 0.000 2.358 12 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 12 L C -0.335 176.422 176.870 -0.189 0.000 1.136 12 L CA 0.394 54.979 54.840 -0.425 0.000 0.970 12 L CB -0.247 41.315 42.059 -0.830 0.000 1.314 12 L HN 0.777 nan 8.230 nan 0.000 0.427 13 S N 0.791 116.443 115.700 -0.080 0.000 2.596 13 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 13 S C -1.580 173.044 174.600 0.040 0.000 1.155 13 S CA -0.894 57.340 58.200 0.057 0.000 0.827 13 S CB 1.274 64.494 63.200 0.034 0.000 1.130 13 S HN 0.613 nan 8.310 nan 0.000 0.467 14 D N 1.219 121.663 120.400 0.073 0.000 2.304 14 D HA 0.350 4.990 4.640 -0.000 0.000 0.250 14 D C 0.671 176.984 176.300 0.022 0.000 1.107 14 D CA -0.592 53.438 54.000 0.049 0.000 0.885 14 D CB 0.871 41.710 40.800 0.064 0.000 1.192 14 D HN 0.388 nan 8.370 nan 0.000 0.436 15 V N 1.099 121.019 119.914 0.009 0.000 2.637 15 V HA 0.591 4.711 4.120 -0.000 0.000 0.296 15 V C 0.224 176.321 176.094 0.005 0.000 1.046 15 V CA -0.239 62.061 62.300 -0.000 0.000 1.066 15 V CB -0.513 31.305 31.823 -0.009 0.000 0.968 15 V HN 1.243 nan 8.190 nan 0.000 0.483 16 C N 4.387 123.688 119.300 0.002 0.000 3.056 16 C HA 0.341 4.801 4.460 -0.000 0.000 0.336 16 C C 0.932 175.923 174.990 0.000 0.000 1.356 16 C CA -0.247 58.774 59.018 0.004 0.000 1.216 16 C CB 0.613 28.359 27.740 0.010 0.000 1.391 16 C HN 0.905 nan 8.230 nan 0.000 0.445 17 M N 0.763 120.364 119.600 0.001 0.000 2.163 17 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 17 M C 2.067 178.365 176.300 -0.003 0.000 1.071 17 M CA 2.515 57.814 55.300 -0.002 0.000 1.093 17 M CB -1.368 31.232 32.600 -0.000 0.000 1.285 17 M HN 0.977 nan 8.290 nan 0.000 0.420 18 Q N -0.797 119.003 119.800 -0.000 0.000 2.226 18 Q HA -0.080 4.259 4.340 -0.000 0.000 0.204 18 Q C 2.106 178.102 176.000 -0.006 0.000 0.975 18 Q CA 1.814 57.615 55.803 -0.002 0.000 0.866 18 Q CB -0.328 28.412 28.738 0.004 0.000 0.915 18 Q HN 0.427 nan 8.270 nan 0.000 0.440 19 S N -0.069 115.629 115.700 -0.004 0.000 2.377 19 S HA 0.005 4.475 4.470 -0.000 0.000 0.223 19 S C 1.715 176.305 174.600 -0.016 0.000 1.030 19 S CA 0.601 58.796 58.200 -0.009 0.000 0.970 19 S CB 0.018 63.216 63.200 -0.004 0.000 0.830 19 S HN 0.305 nan 8.310 nan 0.000 0.473 20 R N 0.506 120.998 120.500 -0.015 0.000 2.115 20 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 20 R C 2.120 178.407 176.300 -0.021 0.000 1.111 20 R CA 0.638 56.728 56.100 -0.018 0.000 0.976 20 R CB -0.520 29.771 30.300 -0.015 0.000 0.870 20 R HN 0.233 nan 8.270 nan 0.000 0.445 21 L N 1.260 122.471 121.223 -0.019 0.000 1.944 21 L HA -0.211 4.129 4.340 -0.000 0.000 0.218 21 L C 2.115 178.966 176.870 -0.030 0.000 1.075 21 L CA 1.634 56.461 54.840 -0.022 0.000 0.767 21 L CB -0.910 41.138 42.059 -0.018 0.000 0.890 21 L HN 0.126 nan 8.230 nan 0.000 0.434 22 L N -0.224 120.979 121.223 -0.033 0.000 2.137 22 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 22 L C 2.529 179.369 176.870 -0.050 0.000 1.085 22 L CA 2.085 56.897 54.840 -0.047 0.000 0.760 22 L CB -0.863 41.169 42.059 -0.046 0.000 0.893 22 L HN 0.451 nan 8.230 nan 0.000 0.434 23 K N -0.274 120.102 120.400 -0.040 0.000 1.991 23 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 23 K C 2.029 178.605 176.600 -0.039 0.000 1.045 23 K CA 1.585 57.849 56.287 -0.039 0.000 0.937 23 K CB -0.259 32.223 32.500 -0.031 0.000 0.720 23 K HN 0.678 nan 8.250 nan 0.000 0.438 24 E N 0.363 120.543 120.200 -0.033 0.000 2.106 24 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 24 E C 1.844 178.422 176.600 -0.038 0.000 0.984 24 E CA 1.062 57.443 56.400 -0.032 0.000 0.806 24 E CB -0.283 29.401 29.700 -0.026 0.000 0.750 24 E HN 0.327 nan 8.360 nan 0.000 0.458 25 A N 1.900 124.695 122.820 -0.042 0.000 1.908 25 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 25 A C 2.336 179.883 177.584 -0.062 0.000 1.181 25 A CA 1.500 53.507 52.037 -0.050 0.000 0.627 25 A CB -0.750 18.217 19.000 -0.055 0.000 0.818 25 A HN 0.302 nan 8.150 nan 0.000 0.445 26 L N -0.953 120.229 121.223 -0.068 0.000 2.005 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 26 L C 2.646 179.480 176.870 -0.060 0.000 1.072 26 L CA 1.610 56.404 54.840 -0.077 0.000 0.744 26 L CB -0.584 41.426 42.059 -0.081 0.000 0.895 26 L HN 0.455 nan 8.230 nan 0.000 0.433 27 E N -0.472 119.699 120.200 -0.048 0.000 2.171 27 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 27 E C 2.247 178.824 176.600 -0.037 0.000 0.997 27 E CA 1.445 57.822 56.400 -0.039 0.000 0.810 27 E CB -0.027 29.654 29.700 -0.032 0.000 0.738 27 E HN 0.374 nan 8.360 nan 0.000 0.467 28 S N 0.222 115.899 115.700 -0.039 0.000 2.436 28 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 28 S C 1.630 176.207 174.600 -0.038 0.000 1.014 28 S CA 0.869 59.048 58.200 -0.035 0.000 0.950 28 S CB 0.137 63.317 63.200 -0.034 0.000 0.784 28 S HN 0.027 nan 8.310 nan 0.000 0.504 29 K N 0.103 120.475 120.400 -0.048 0.000 2.354 29 K HA 0.399 4.719 4.320 -0.000 0.000 0.194 29 K C 0.012 176.580 176.600 -0.052 0.000 1.045 29 K CA 0.262 56.518 56.287 -0.052 0.000 1.026 29 K CB 0.386 32.847 32.500 -0.066 0.000 0.866 29 K HN 0.225 nan 8.250 nan 0.000 0.530 30 L N 0.117 121.309 121.223 -0.051 0.000 2.376 30 L HA 0.426 4.765 4.340 -0.000 0.000 0.258 30 L C -2.367 174.480 176.870 -0.037 0.000 1.013 30 L CA -2.245 52.565 54.840 -0.049 0.000 0.822 30 L CB 2.160 44.183 42.059 -0.061 0.000 1.388 30 L HN -0.252 nan 8.230 nan 0.000 0.413 31 P HA 0.213 nan 4.420 nan 0.000 0.220 31 P C -1.362 175.925 177.300 -0.022 0.000 1.778 31 P CA -0.094 62.991 63.100 -0.024 0.000 0.912 31 P CB -0.304 31.383 31.700 -0.021 0.000 1.861 32 L N -2.880 118.328 121.223 -0.025 0.000 2.359 32 L HA 0.979 5.319 4.340 -0.000 0.000 0.256 32 L C -0.659 176.199 176.870 -0.021 0.000 1.026 32 L CA -1.730 53.097 54.840 -0.021 0.000 0.828 32 L CB 0.954 42.999 42.059 -0.024 0.000 1.406 32 L HN -0.189 nan 8.230 nan 0.000 0.413 33 A N 1.822 124.632 122.820 -0.017 0.000 2.310 33 A HA 0.783 5.103 4.320 -0.000 0.000 0.304 33 A C -1.056 176.519 177.584 -0.016 0.000 1.231 33 A CA -0.287 51.740 52.037 -0.017 0.000 0.799 33 A CB 0.636 19.628 19.000 -0.014 0.000 1.162 33 A HN 0.810 nan 8.150 nan 0.000 0.486 34 L N 1.885 123.096 121.223 -0.021 0.000 2.309 34 L HA 0.725 5.065 4.340 -0.000 0.000 0.282 34 L C -0.222 176.635 176.870 -0.022 0.000 1.036 34 L CA -0.189 54.638 54.840 -0.022 0.000 0.806 34 L CB 1.657 43.699 42.059 -0.029 0.000 1.220 34 L HN 0.790 nan 8.230 nan 0.000 0.429 35 E N 3.175 123.362 120.200 -0.023 0.000 2.343 35 E HA 0.560 4.910 4.350 -0.000 0.000 0.270 35 E C -1.320 175.257 176.600 -0.039 0.000 0.895 35 E CA -0.404 55.980 56.400 -0.028 0.000 0.767 35 E CB 2.349 32.035 29.700 -0.023 0.000 1.248 35 E HN 0.400 nan 8.360 nan 0.000 0.440 36 I N 2.101 122.644 120.570 -0.044 0.000 2.359 36 I HA 0.316 4.485 4.170 -0.000 0.000 0.284 36 I C -0.629 175.443 176.117 -0.075 0.000 1.018 36 I CA -0.456 60.809 61.300 -0.057 0.000 1.173 36 I CB 1.616 39.591 38.000 -0.042 0.000 1.326 36 I HN 0.271 nan 8.210 nan 0.000 0.462 37 T N 7.203 121.687 114.554 -0.116 0.000 2.794 37 T HA 0.400 4.750 4.350 -0.000 0.000 0.280 37 T C -2.466 172.130 174.700 -0.175 0.000 0.987 37 T CA -1.420 60.591 62.100 -0.148 0.000 0.993 37 T CB 1.699 70.446 68.868 -0.201 0.000 0.939 37 T HN 0.227 nan 8.240 nan 0.000 0.449 38 P HA 0.282 nan 4.420 nan 0.000 0.274 38 P C 0.347 177.603 177.300 -0.073 0.000 1.237 38 P CA -0.549 62.522 63.100 -0.049 0.000 0.793 38 P CB 0.544 32.257 31.700 0.022 0.000 0.977 39 F N 0.414 120.366 119.950 0.004 0.000 2.134 39 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 39 F C 2.570 178.413 175.800 0.071 0.000 1.097 39 F CA 2.402 60.420 58.000 0.030 0.000 1.264 39 F CB -1.007 38.019 39.000 0.043 0.000 1.001 39 F HN 0.277 nan 8.300 nan 0.000 0.479 40 S N -0.573 115.289 115.700 0.270 0.000 2.442 40 S HA -0.251 4.219 4.470 -0.000 0.000 0.236 40 S C 1.725 176.501 174.600 0.293 0.000 1.007 40 S CA 1.483 59.834 58.200 0.253 0.000 0.965 40 S CB -0.573 62.741 63.200 0.190 0.000 0.773 40 S HN 0.644 nan 8.310 nan 0.000 0.504 41 E N -0.130 120.143 120.200 0.122 0.000 2.472 41 E HA 0.112 4.462 4.350 -0.000 0.000 0.196 41 E C 1.625 178.107 176.600 -0.195 0.000 1.033 41 E CA -0.129 56.234 56.400 -0.061 0.000 0.886 41 E CB -0.080 29.564 29.700 -0.093 0.000 0.944 41 E HN 0.407 nan 8.360 nan 0.000 0.492 42 L N 2.138 123.320 121.223 -0.067 0.000 2.129 42 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 42 L C 2.147 179.007 176.870 -0.017 0.000 1.087 42 L CA 1.727 56.464 54.840 -0.172 0.000 0.757 42 L CB -0.828 41.141 42.059 -0.151 0.000 0.896 42 L HN 0.508 nan 8.230 nan 0.000 0.434 43 W N -1.570 119.755 121.300 0.040 0.000 2.465 43 W HA -0.108 4.552 4.660 -0.000 0.000 0.268 43 W C 1.473 178.044 176.519 0.086 0.000 1.242 43 W CA 0.362 57.759 57.345 0.087 0.000 1.248 43 W CB -1.006 28.497 29.460 0.071 0.000 1.118 43 W HN 0.161 nan 8.180 nan 0.000 0.587 44 L N 1.013 121.750 121.223 -0.811 0.000 2.558 44 L HA 0.026 4.366 4.340 -0.000 0.000 0.225 44 L C 2.257 178.945 176.870 -0.302 0.000 1.128 44 L CA 0.720 55.068 54.840 -0.820 0.000 0.868 44 L CB -0.267 41.163 42.059 -1.047 0.000 1.006 44 L HN -0.196 nan 8.230 nan 0.000 0.454 45 E N -0.456 119.674 120.200 -0.118 0.000 2.431 45 E HA -0.102 4.248 4.350 -0.000 0.000 0.200 45 E C 1.631 178.359 176.600 0.214 0.000 0.995 45 E CA 0.149 56.587 56.400 0.064 0.000 0.915 45 E CB 0.464 30.229 29.700 0.108 0.000 0.930 45 E HN 0.461 nan 8.360 nan 0.000 0.496 46 E N 1.364 121.710 120.200 0.244 0.000 2.118 46 E HA -0.121 4.228 4.350 -0.000 0.000 0.195 46 E C 0.457 177.073 176.600 0.027 0.000 0.992 46 E CA 0.861 57.388 56.400 0.212 0.000 0.804 46 E CB 0.183 30.027 29.700 0.240 0.000 0.741 46 E HN -0.001 nan 8.360 nan 0.000 0.458 47 N N 1.078 119.799 118.700 0.035 0.000 2.908 47 N HA 0.140 4.880 4.740 -0.000 0.000 0.316 47 N C -1.335 174.169 175.510 -0.010 0.000 1.619 47 N CA 0.016 53.066 53.050 0.002 0.000 1.045 47 N CB 0.998 39.499 38.487 0.024 0.000 1.357 47 N HN 0.028 nan 8.380 nan 0.000 0.501 48 K N 0.318 120.708 120.400 -0.017 0.000 2.324 48 K HA 0.354 4.674 4.320 -0.000 0.000 0.253 48 K C -1.765 174.818 176.600 -0.029 0.000 0.932 48 K CA -1.840 54.436 56.287 -0.018 0.000 0.799 48 K CB 2.550 35.045 32.500 -0.009 0.000 1.154 48 K HN -0.177 nan 8.250 nan 0.000 0.425 49 P HA -0.263 nan 4.420 nan 0.000 0.216 49 P C 0.820 178.102 177.300 -0.029 0.000 1.153 49 P CA 1.339 64.421 63.100 -0.030 0.000 0.858 49 P CB 0.277 31.963 31.700 -0.023 0.000 0.789 50 E N -0.512 119.676 120.200 -0.020 0.000 2.204 50 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 50 E C 1.773 178.368 176.600 -0.009 0.000 0.989 50 E CA 1.121 57.513 56.400 -0.013 0.000 0.824 50 E CB -1.363 28.332 29.700 -0.007 0.000 0.756 50 E HN 0.177 nan 8.360 nan 0.000 0.477 51 S N 0.980 116.674 115.700 -0.010 0.000 2.419 51 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 51 S C 1.846 176.398 174.600 -0.080 0.000 1.016 51 S CA 0.793 58.986 58.200 -0.011 0.000 0.974 51 S CB -0.175 63.011 63.200 -0.024 0.000 0.786 51 S HN 0.280 nan 8.310 nan 0.000 0.492 52 R N 0.535 120.984 120.500 -0.084 0.000 2.236 52 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 52 R C 1.883 178.147 176.300 -0.059 0.000 1.036 52 R CA 0.570 56.613 56.100 -0.095 0.000 1.001 52 R CB -0.121 30.127 30.300 -0.086 0.000 0.896 52 R HN 0.178 nan 8.270 nan 0.000 0.464 53 S N 0.570 116.249 115.700 -0.035 0.000 2.527 53 S HA 0.150 4.619 4.470 -0.000 0.000 0.222 53 S C 0.727 175.322 174.600 -0.007 0.000 0.985 53 S CA 0.026 58.214 58.200 -0.020 0.000 0.921 53 S CB 0.112 63.304 63.200 -0.013 0.000 0.772 53 S HN 0.154 nan 8.310 nan 0.000 0.529 54 I N 2.523 123.093 120.570 0.000 0.000 2.668 54 I HA -0.049 4.121 4.170 -0.000 0.000 0.285 54 I C 1.148 177.279 176.117 0.023 0.000 1.168 54 I CA 0.458 61.775 61.300 0.028 0.000 1.424 54 I CB 0.584 38.629 38.000 0.074 0.000 1.377 54 I HN 0.300 nan 8.210 nan 0.000 0.560 55 Q N 5.803 125.620 119.800 0.029 0.000 2.280 55 Q HA 0.353 4.693 4.340 -0.000 0.000 0.228 55 Q C 0.182 176.208 176.000 0.044 0.000 0.857 55 Q CA 0.210 56.029 55.803 0.027 0.000 0.939 55 Q CB 1.304 30.051 28.738 0.016 0.000 1.114 55 Q HN 0.679 nan 8.270 nan 0.000 0.514 56 M N 1.325 120.958 119.600 0.055 0.000 2.322 56 M HA 0.385 4.865 4.480 -0.000 0.000 0.285 56 M C -2.188 174.164 176.300 0.086 0.000 1.119 56 M CA -0.503 54.837 55.300 0.067 0.000 0.953 56 M CB 2.074 34.701 32.600 0.045 0.000 1.701 56 M HN 0.030 nan 8.290 nan 0.000 0.479 57 L N 4.905 126.198 121.223 0.117 0.000 2.307 57 L HA 0.650 4.990 4.340 -0.000 0.000 0.284 57 L C -0.879 176.030 176.870 0.065 0.000 1.023 57 L CA -1.029 53.886 54.840 0.126 0.000 0.810 57 L CB 1.871 44.083 42.059 0.255 0.000 1.231 57 L HN 0.415 nan 8.230 nan 0.000 0.423 58 V N 5.019 124.947 119.914 0.024 0.000 2.370 58 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 58 V C 0.033 176.115 176.094 -0.022 0.000 1.023 58 V CA -0.276 62.024 62.300 0.001 0.000 0.857 58 V CB 1.708 33.529 31.823 -0.003 0.000 0.985 58 V HN 0.497 nan 8.190 nan 0.000 0.443 59 I N 3.968 124.510 120.570 -0.047 0.000 2.359 59 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 59 I C 0.063 176.222 176.117 0.069 0.000 1.018 59 I CA -0.248 61.033 61.300 -0.031 0.000 1.173 59 I CB 1.266 39.087 38.000 -0.298 0.000 1.326 59 I HN 0.484 nan 8.210 nan 0.000 0.462 60 D N 5.284 125.788 120.400 0.174 0.000 2.359 60 D HA -0.053 4.587 4.640 -0.000 0.000 0.250 60 D C 0.757 177.157 176.300 0.166 0.000 1.264 60 D CA 0.310 54.412 54.000 0.170 0.000 0.911 60 D CB 0.484 41.382 40.800 0.163 0.000 1.056 60 D HN 0.439 nan 8.370 nan 0.000 0.499 61 Y N 2.301 122.609 120.300 0.014 0.000 2.352 61 Y HA -0.235 4.315 4.550 -0.000 0.000 0.292 61 Y C 2.542 178.435 175.900 -0.012 0.000 1.136 61 Y CA 1.703 59.795 58.100 -0.013 0.000 1.227 61 Y CB 0.189 38.637 38.460 -0.021 0.000 0.991 61 Y HN 0.457 nan 8.280 nan 0.000 0.545 62 S N -0.678 115.108 115.700 0.143 0.000 2.474 62 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 62 S C 1.512 176.117 174.600 0.009 0.000 0.997 62 S CA 0.545 58.793 58.200 0.080 0.000 0.949 62 S CB -0.074 63.176 63.200 0.084 0.000 0.766 62 S HN 0.261 nan 8.310 nan 0.000 0.517 63 R N 0.347 120.839 120.500 -0.014 0.000 2.546 63 R HA 0.476 4.816 4.340 -0.000 0.000 0.320 63 R C -0.375 175.738 176.300 -0.311 0.000 1.021 63 R CA -0.208 55.863 56.100 -0.049 0.000 1.088 63 R CB -0.241 30.122 30.300 0.106 0.000 1.278 63 R HN 0.468 nan 8.270 nan 0.000 0.557 64 I N 2.300 122.601 120.570 -0.448 0.000 2.315 64 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 64 I C 0.054 175.900 176.117 -0.451 0.000 1.006 64 I CA -0.086 60.771 61.300 -0.739 0.000 1.265 64 I CB 0.968 38.490 38.000 -0.797 0.000 1.387 64 I HN 0.082 nan 8.210 nan 0.000 0.475 65 S N 3.747 119.216 115.700 -0.386 0.000 2.718 65 S HA 0.391 4.861 4.470 -0.000 0.000 0.300 65 S C 0.290 174.793 174.600 -0.161 0.000 1.117 65 S CA -0.821 57.255 58.200 -0.207 0.000 1.002 65 S CB 1.642 64.764 63.200 -0.130 0.000 1.092 65 S HN 0.563 nan 8.310 nan 0.000 0.542 66 D N 0.602 120.950 120.400 -0.087 0.000 2.224 66 D HA 0.001 4.640 4.640 -0.000 0.000 0.205 66 D C 0.965 177.258 176.300 -0.011 0.000 0.965 66 D CA 0.896 54.873 54.000 -0.038 0.000 0.852 66 D CB -0.258 40.535 40.800 -0.011 0.000 0.947 66 D HN 0.500 nan 8.370 nan 0.000 0.494 67 D N -0.072 120.314 120.400 -0.024 0.000 2.097 67 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 67 D C 2.131 178.448 176.300 0.028 0.000 0.989 67 D CA 0.997 54.994 54.000 -0.006 0.000 0.827 67 D CB -0.260 40.533 40.800 -0.012 0.000 0.966 67 D HN 0.229 nan 8.370 nan 0.000 0.456 68 V N -0.955 118.973 119.914 0.023 0.000 3.510 68 V HA 0.041 4.161 4.120 -0.000 0.000 0.270 68 V C 2.098 178.301 176.094 0.183 0.000 1.201 68 V CA 0.513 62.882 62.300 0.115 0.000 1.166 68 V CB -0.828 31.062 31.823 0.111 0.000 0.825 68 V HN 0.096 nan 8.190 nan 0.000 0.484 69 L N 0.556 121.844 121.223 0.109 0.000 2.044 69 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 69 L C 2.901 179.910 176.870 0.230 0.000 1.075 69 L CA 2.256 57.181 54.840 0.141 0.000 0.747 69 L CB -0.674 41.416 42.059 0.052 0.000 0.903 69 L HN 0.492 nan 8.230 nan 0.000 0.435 70 T N -1.253 113.430 114.554 0.215 0.000 2.788 70 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 70 T C 1.410 176.239 174.700 0.215 0.000 1.044 70 T CA 1.848 64.091 62.100 0.238 0.000 1.139 70 T CB -0.157 68.810 68.868 0.165 0.000 0.867 70 T HN 0.245 nan 8.240 nan 0.000 0.454 71 D N -0.728 119.802 120.400 0.217 0.000 2.149 71 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 71 D C 1.491 177.978 176.300 0.312 0.000 0.990 71 D CA 1.071 55.220 54.000 0.249 0.000 0.839 71 D CB -0.280 40.679 40.800 0.264 0.000 0.948 71 D HN 0.612 nan 8.370 nan 0.000 0.460 72 Y N 0.887 121.339 120.300 0.254 0.000 2.153 72 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 72 Y C 2.446 178.525 175.900 0.298 0.000 1.127 72 Y CA 1.934 60.216 58.100 0.302 0.000 1.131 72 Y CB -0.468 38.210 38.460 0.364 0.000 0.995 72 Y HN 0.008 nan 8.280 nan 0.000 0.505 73 S N -0.713 115.168 115.700 0.302 0.000 2.419 73 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 73 S C 2.092 176.751 174.600 0.099 0.000 1.016 73 S CA 1.326 59.627 58.200 0.168 0.000 0.974 73 S CB -1.096 62.190 63.200 0.144 0.000 0.786 73 S HN 0.608 nan 8.310 nan 0.000 0.492 74 S N 0.798 116.579 115.700 0.134 0.000 2.406 74 S HA 0.046 4.515 4.470 -0.000 0.000 0.224 74 S C 1.602 176.272 174.600 0.116 0.000 1.030 74 S CA 0.388 58.669 58.200 0.135 0.000 0.958 74 S CB -0.955 62.325 63.200 0.134 0.000 0.811 74 S HN 0.570 nan 8.310 nan 0.000 0.489 75 F N 2.454 122.386 119.950 -0.031 0.000 2.102 75 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 75 F C 2.389 178.108 175.800 -0.135 0.000 1.105 75 F CA 1.796 59.752 58.000 -0.073 0.000 1.239 75 F CB -0.272 38.676 39.000 -0.086 0.000 0.991 75 F HN 0.123 nan 8.300 nan 0.000 0.474 76 K N -0.832 119.468 120.400 -0.166 0.000 2.057 76 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 76 K C 2.205 178.710 176.600 -0.158 0.000 1.050 76 K CA 1.722 57.868 56.287 -0.236 0.000 0.935 76 K CB -0.540 31.831 32.500 -0.216 0.000 0.715 76 K HN 0.461 nan 8.250 nan 0.000 0.439 77 H N 0.558 119.546 119.070 -0.137 0.000 2.389 77 H HA -0.039 4.516 4.556 -0.000 0.000 0.299 77 H C 1.785 177.045 175.328 -0.113 0.000 1.081 77 H CA 1.580 57.577 56.048 -0.085 0.000 1.345 77 H CB 0.138 29.879 29.762 -0.036 0.000 1.393 77 H HN 0.102 nan 8.280 nan 0.000 0.520 78 I N 0.061 120.486 120.570 -0.241 0.000 2.233 78 I HA -0.163 4.006 4.170 -0.000 0.000 0.243 78 I C 2.428 178.354 176.117 -0.318 0.000 1.093 78 I CA 1.565 62.698 61.300 -0.279 0.000 1.380 78 I CB -1.202 36.708 38.000 -0.151 0.000 1.067 78 I HN 0.479 nan 8.210 nan 0.000 0.413 79 S N 0.537 115.981 115.700 -0.427 0.000 2.444 79 S HA -0.025 4.444 4.470 -0.000 0.000 0.223 79 S C 1.224 175.629 174.600 -0.325 0.000 1.054 79 S CA 0.294 58.239 58.200 -0.425 0.000 0.947 79 S CB -0.418 62.393 63.200 -0.648 0.000 0.850 79 S HN 0.531 nan 8.310 nan 0.000 0.527 80 C N 0.739 119.836 119.300 -0.338 0.000 3.465 80 C HA 0.607 5.067 4.460 -0.000 0.000 0.193 80 C C -1.602 173.333 174.990 -0.090 0.000 1.515 80 C CA -1.813 57.103 59.018 -0.170 0.000 1.340 80 C CB 0.391 28.065 27.740 -0.111 0.000 1.928 80 C HN 0.282 nan 8.230 nan 0.000 0.510 81 P HA -0.120 nan 4.420 nan 0.000 0.216 81 P C 0.602 177.924 177.300 0.036 0.000 1.150 81 P CA 1.876 64.969 63.100 -0.012 0.000 0.837 81 P CB 0.169 31.845 31.700 -0.039 0.000 0.786 82 D N -0.789 119.621 120.400 0.017 0.000 2.388 82 D HA 0.255 4.895 4.640 -0.000 0.000 0.221 82 D C 0.574 176.898 176.300 0.040 0.000 1.133 82 D CA -0.246 53.774 54.000 0.033 0.000 0.831 82 D CB 0.197 41.008 40.800 0.018 0.000 0.962 82 D HN 0.079 nan 8.370 nan 0.000 0.502 83 A N 1.103 123.952 122.820 0.050 0.000 2.425 83 A HA 0.219 4.539 4.320 -0.000 0.000 0.249 83 A C 0.489 178.132 177.584 0.098 0.000 1.084 83 A CA -0.321 51.755 52.037 0.066 0.000 0.781 83 A CB 0.676 19.720 19.000 0.075 0.000 1.019 83 A HN -0.027 nan 8.150 nan 0.000 0.490 84 K N 1.034 121.484 120.400 0.084 0.000 2.319 84 K HA 0.248 4.568 4.320 -0.000 0.000 0.265 84 K C -0.111 176.565 176.600 0.126 0.000 1.000 84 K CA 0.315 56.656 56.287 0.091 0.000 0.943 84 K CB 0.465 33.000 32.500 0.059 0.000 0.950 84 K HN 0.803 nan 8.250 nan 0.000 0.485 85 E N 0.773 121.053 120.200 0.133 0.000 2.212 85 E HA 0.460 4.810 4.350 -0.000 0.000 0.268 85 E C -1.158 175.455 176.600 0.023 0.000 0.902 85 E CA -1.071 55.395 56.400 0.110 0.000 0.779 85 E CB 2.049 31.868 29.700 0.198 0.000 1.172 85 E HN 0.042 nan 8.360 nan 0.000 0.409 86 V N 3.669 123.571 119.914 -0.019 0.000 2.488 86 V HA 0.224 4.344 4.120 -0.000 0.000 0.293 86 V C -0.384 175.680 176.094 -0.049 0.000 1.027 86 V CA -0.754 61.546 62.300 -0.000 0.000 0.862 86 V CB 1.272 33.155 31.823 0.100 0.000 1.008 86 V HN 0.670 nan 8.190 nan 0.000 0.428 87 I N 6.231 126.720 120.570 -0.134 0.000 2.428 87 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 87 I C 0.118 176.240 176.117 0.008 0.000 1.019 87 I CA 0.001 61.207 61.300 -0.157 0.000 1.351 87 I CB 1.410 39.238 38.000 -0.286 0.000 1.412 87 I HN 0.628 nan 8.210 nan 0.000 0.513 88 I N 2.100 122.701 120.570 0.052 0.000 2.846 88 I HA 0.501 4.671 4.170 -0.000 0.000 0.307 88 I C 0.279 176.444 176.117 0.079 0.000 1.053 88 I CA -0.755 60.607 61.300 0.104 0.000 1.050 88 I CB 1.824 39.870 38.000 0.077 0.000 1.239 88 I HN 0.696 nan 8.210 nan 0.000 0.439 89 N N 0.677 119.425 118.700 0.080 0.000 2.741 89 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 89 N C -0.007 175.555 175.510 0.087 0.000 1.112 89 N CA 0.507 53.615 53.050 0.096 0.000 0.750 89 N CB -1.042 37.510 38.487 0.108 0.000 1.119 89 N HN 0.774 nan 8.380 nan 0.000 0.561 90 C N 1.364 120.644 119.300 -0.033 0.000 2.653 90 C HA 0.231 4.690 4.460 -0.000 0.000 0.421 90 C C -1.844 173.173 174.990 0.045 0.000 1.334 90 C CA -1.150 57.756 59.018 -0.188 0.000 1.885 90 C CB -0.060 27.424 27.740 -0.426 0.000 2.645 90 C HN 0.183 nan 8.230 nan 0.000 0.601 91 P HA 0.150 nan 4.420 nan 0.000 0.271 91 P C 0.053 177.428 177.300 0.125 0.000 1.220 91 P CA 0.315 63.460 63.100 0.075 0.000 0.768 91 P CB 0.551 32.268 31.700 0.028 0.000 0.848 92 Q N 2.380 122.216 119.800 0.061 0.000 2.112 92 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 92 Q C 1.125 177.034 176.000 -0.152 0.000 0.987 92 Q CA 1.954 57.669 55.803 -0.148 0.000 0.858 92 Q CB -0.406 28.230 28.738 -0.170 0.000 0.905 92 Q HN 0.558 nan 8.270 nan 0.000 0.420 93 D N -0.677 119.669 120.400 -0.090 0.000 2.344 93 D HA -0.049 4.591 4.640 -0.000 0.000 0.242 93 D C 0.269 176.497 176.300 -0.119 0.000 1.159 93 D CA -0.119 53.818 54.000 -0.106 0.000 0.859 93 D CB -0.489 40.268 40.800 -0.071 0.000 0.925 93 D HN 0.314 nan 8.370 nan 0.000 0.510 94 I N 0.992 121.497 120.570 -0.108 0.000 2.692 94 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 94 I C 0.519 176.497 176.117 -0.233 0.000 1.159 94 I CA -0.244 60.982 61.300 -0.123 0.000 1.423 94 I CB 0.820 38.755 38.000 -0.109 0.000 1.380 94 I HN -0.088 nan 8.210 nan 0.000 0.580 95 E N 6.166 126.252 120.200 -0.190 0.000 2.316 95 E HA -0.003 4.346 4.350 -0.000 0.000 0.275 95 E C 0.520 176.976 176.600 -0.240 0.000 1.029 95 E CA -0.406 55.850 56.400 -0.239 0.000 0.871 95 E CB 0.605 30.219 29.700 -0.144 0.000 1.022 95 E HN 0.645 nan 8.360 nan 0.000 0.418 96 H N 4.336 123.309 119.070 -0.162 0.000 2.353 96 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 96 H C 1.394 176.374 175.328 -0.580 0.000 1.090 96 H CA 1.400 57.304 56.048 -0.241 0.000 1.327 96 H CB 0.251 29.910 29.762 -0.172 0.000 1.383 96 H HN 0.493 nan 8.280 nan 0.000 0.508 97 K N 0.680 120.743 120.400 -0.562 0.000 2.147 97 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 97 K C 2.255 178.461 176.600 -0.657 0.000 1.049 97 K CA 0.712 56.394 56.287 -1.008 0.000 0.936 97 K CB -0.089 32.066 32.500 -0.576 0.000 0.722 97 K HN 0.198 nan 8.250 nan 0.000 0.446 98 L N 0.976 122.018 121.223 -0.303 0.000 2.353 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 98 L C 2.093 178.985 176.870 0.037 0.000 1.133 98 L CA 0.741 55.520 54.840 -0.102 0.000 0.798 98 L CB -0.493 41.562 42.059 -0.006 0.000 0.922 98 L HN 0.187 nan 8.230 nan 0.000 0.445 99 L N -1.459 119.785 121.223 0.036 0.000 2.341 99 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 99 L C 2.318 179.505 176.870 0.528 0.000 1.115 99 L CA 0.328 55.380 54.840 0.353 0.000 0.820 99 L CB -0.313 41.921 42.059 0.292 0.000 0.944 99 L HN 0.187 nan 8.230 nan 0.000 0.452 100 F N 1.327 121.319 119.950 0.070 0.000 2.333 100 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 100 F C 2.386 178.237 175.800 0.085 0.000 1.083 100 F CA 0.930 58.961 58.000 0.052 0.000 1.395 100 F CB -0.986 37.967 39.000 -0.080 0.000 1.056 100 F HN 0.252 nan 8.300 nan 0.000 0.529 101 K N -0.387 120.084 120.400 0.117 0.000 2.442 101 K HA -0.186 4.134 4.320 -0.000 0.000 0.198 101 K C -0.178 176.265 176.600 -0.262 0.000 1.044 101 K CA 0.868 57.058 56.287 -0.162 0.000 0.948 101 K CB -0.634 31.643 32.500 -0.371 0.000 0.762 101 K HN 0.159 nan 8.250 nan 0.000 0.472 102 W N 2.352 123.776 121.300 0.207 0.000 2.367 102 W HA 0.338 4.998 4.660 -0.000 0.000 0.329 102 W C -0.147 176.496 176.519 0.207 0.000 1.066 102 W CA -1.023 56.447 57.345 0.208 0.000 1.435 102 W CB 0.263 29.834 29.460 0.184 0.000 1.296 102 W HN 0.047 nan 8.180 nan 0.000 0.401 103 N N 1.470 120.364 118.700 0.323 0.000 2.512 103 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 103 N C 0.917 176.538 175.510 0.186 0.000 1.073 103 N CA 0.610 53.794 53.050 0.224 0.000 0.911 103 N CB 0.038 38.624 38.487 0.165 0.000 0.964 103 N HN 0.441 nan 8.380 nan 0.000 0.447 104 N N 0.445 119.286 118.700 0.235 0.000 2.200 104 N HA 0.058 4.798 4.740 -0.000 0.000 0.224 104 N C -0.624 174.967 175.510 0.134 0.000 1.179 104 N CA -0.292 52.851 53.050 0.154 0.000 0.877 104 N CB 0.669 39.248 38.487 0.153 0.000 1.072 104 N HN 0.095 nan 8.380 nan 0.000 0.519 105 L N 1.881 123.216 121.223 0.186 0.000 2.706 105 L HA -0.111 4.229 4.340 -0.000 0.000 0.282 105 L C 1.145 178.020 176.870 0.010 0.000 1.219 105 L CA 0.396 55.310 54.840 0.123 0.000 0.935 105 L CB 0.486 42.670 42.059 0.209 0.000 1.204 105 L HN 0.118 nan 8.230 nan 0.000 0.491 106 A N 3.667 126.489 122.820 0.003 0.000 2.085 106 A HA 0.648 4.968 4.320 -0.000 0.000 0.208 106 A C 0.830 178.399 177.584 -0.025 0.000 1.191 106 A CA 0.701 52.728 52.037 -0.016 0.000 0.799 106 A CB -0.043 18.967 19.000 0.017 0.000 0.877 106 A HN 0.896 nan 8.150 nan 0.000 0.473 107 G N -1.214 107.554 108.800 -0.053 0.000 2.732 107 G HA2 0.503 4.462 3.960 -0.000 0.000 0.296 107 G HA3 0.503 4.462 3.960 -0.000 0.000 0.296 107 G C -1.663 173.060 174.900 -0.295 0.000 1.448 107 G CA -0.262 44.751 45.100 -0.145 0.000 0.911 107 G HN 0.450 nan 8.290 nan 0.000 0.528 108 V N 0.743 120.384 119.914 -0.455 0.000 2.540 108 V HA 0.717 4.836 4.120 -0.000 0.000 0.302 108 V C -1.091 174.507 176.094 -0.828 0.000 1.035 108 V CA -0.754 61.214 62.300 -0.553 0.000 0.873 108 V CB 1.275 32.824 31.823 -0.457 0.000 0.992 108 V HN 0.575 nan 8.190 nan 0.000 0.428 109 F N 3.202 122.959 119.950 -0.322 0.000 2.493 109 F HA 0.686 5.213 4.527 0.000 0.000 0.329 109 F C -0.266 175.331 175.800 -0.338 0.000 1.126 109 F CA -0.804 57.070 58.000 -0.210 0.000 0.937 109 F CB 1.432 40.410 39.000 -0.037 0.000 1.146 109 F HN 0.359 nan 8.300 nan 0.000 0.442 110 Y N 2.205 122.632 120.300 0.212 0.000 2.374 110 Y HA 0.323 4.873 4.550 -0.000 0.000 0.322 110 Y C 1.506 177.464 175.900 0.098 0.000 1.275 110 Y CA -0.634 57.526 58.100 0.099 0.000 1.307 110 Y CB 0.758 39.252 38.460 0.057 0.000 1.282 110 Y HN 0.604 nan 8.280 nan 0.000 0.509 111 I N 1.014 121.722 120.570 0.229 0.000 2.800 111 I HA -0.235 3.935 4.170 -0.000 0.000 0.266 111 I C 0.109 176.299 176.117 0.122 0.000 1.249 111 I CA 1.536 62.921 61.300 0.141 0.000 1.458 111 I CB -0.147 37.920 38.000 0.112 0.000 1.093 111 I HN 0.752 nan 8.210 nan 0.000 0.466 112 D N -2.100 118.387 120.400 0.146 0.000 2.650 112 D HA 0.133 4.773 4.640 -0.000 0.000 0.265 112 D C -0.277 176.099 176.300 0.126 0.000 1.339 112 D CA -0.469 53.596 54.000 0.108 0.000 0.816 112 D CB -0.195 40.651 40.800 0.076 0.000 1.091 112 D HN -0.032 nan 8.370 nan 0.000 0.483 113 D N 1.569 122.073 120.400 0.173 0.000 2.304 113 D HA 0.212 4.852 4.640 -0.000 0.000 0.250 113 D C 0.198 176.560 176.300 0.103 0.000 1.107 113 D CA -0.104 54.008 54.000 0.185 0.000 0.885 113 D CB 1.179 42.158 40.800 0.300 0.000 1.192 113 D HN 0.304 nan 8.370 nan 0.000 0.436 114 D N 0.601 121.050 120.400 0.081 0.000 2.387 114 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 114 D C 1.382 177.674 176.300 -0.014 0.000 1.141 114 D CA -0.558 53.460 54.000 0.031 0.000 0.987 114 D CB 0.733 41.552 40.800 0.031 0.000 1.116 114 D HN 0.007 nan 8.370 nan 0.000 0.491 115 M N 0.243 119.818 119.600 -0.042 0.000 2.082 115 M HA -0.169 4.311 4.480 -0.000 0.000 0.258 115 M C 0.941 177.184 176.300 -0.094 0.000 1.069 115 M CA 1.658 56.907 55.300 -0.087 0.000 1.102 115 M CB -0.871 31.687 32.600 -0.071 0.000 1.336 115 M HN 0.509 nan 8.290 nan 0.000 0.404 116 D N -0.378 119.993 120.400 -0.050 0.000 2.221 116 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 116 D C 1.781 178.054 176.300 -0.044 0.000 0.982 116 D CA 1.337 55.312 54.000 -0.042 0.000 0.857 116 D CB -0.032 40.763 40.800 -0.008 0.000 0.934 116 D HN 0.352 nan 8.370 nan 0.000 0.475 117 T N 0.098 114.645 114.554 -0.012 0.000 2.978 117 T HA -0.029 4.321 4.350 -0.000 0.000 0.262 117 T C 1.729 176.346 174.700 -0.138 0.000 1.063 117 T CA -0.005 62.122 62.100 0.045 0.000 1.140 117 T CB 0.011 69.018 68.868 0.231 0.000 0.886 117 T HN 0.023 nan 8.240 nan 0.000 0.470 118 L N 1.654 122.706 121.223 -0.285 0.000 1.994 118 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 118 L C 2.043 178.622 176.870 -0.486 0.000 1.071 118 L CA 1.535 55.992 54.840 -0.639 0.000 0.745 118 L CB -0.803 40.929 42.059 -0.544 0.000 0.892 118 L HN 0.140 nan 8.230 nan 0.000 0.431 119 I N -0.078 120.313 120.570 -0.298 0.000 2.127 119 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 119 I C 2.499 178.466 176.117 -0.250 0.000 1.075 119 I CA 1.515 62.679 61.300 -0.227 0.000 1.334 119 I CB -1.493 36.418 38.000 -0.148 0.000 1.040 119 I HN 0.423 nan 8.210 nan 0.000 0.405 120 K N 0.768 121.013 120.400 -0.257 0.000 2.044 120 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 120 K C 2.117 178.390 176.600 -0.546 0.000 1.049 120 K CA 1.931 58.045 56.287 -0.288 0.000 0.927 120 K CB -0.377 32.012 32.500 -0.186 0.000 0.713 120 K HN 0.405 nan 8.250 nan 0.000 0.443 121 G N 0.449 108.681 108.800 -0.947 0.000 2.426 121 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 121 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 121 G C 1.451 176.095 174.900 -0.428 0.000 1.156 121 G CA 0.133 44.404 45.100 -1.383 0.000 0.802 121 G HN 0.126 nan 8.290 nan 0.000 0.534 122 M N 1.448 120.895 119.600 -0.256 0.000 2.149 122 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 122 M C 2.725 178.963 176.300 -0.104 0.000 1.064 122 M CA 1.018 56.251 55.300 -0.112 0.000 1.102 122 M CB -0.853 31.640 32.600 -0.177 0.000 1.369 122 M HN 0.188 nan 8.290 nan 0.000 0.408 123 S N 0.361 115.974 115.700 -0.145 0.000 2.368 123 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 123 S C 1.857 176.421 174.600 -0.058 0.000 1.030 123 S CA 1.216 59.360 58.200 -0.095 0.000 0.999 123 S CB -0.140 63.000 63.200 -0.100 0.000 0.844 123 S HN 0.462 nan 8.310 nan 0.000 0.459 124 K N 0.683 121.042 120.400 -0.068 0.000 2.097 124 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 124 K C 1.972 178.590 176.600 0.030 0.000 1.050 124 K CA 0.956 57.248 56.287 0.009 0.000 0.938 124 K CB -0.226 32.325 32.500 0.085 0.000 0.718 124 K HN 0.345 nan 8.250 nan 0.000 0.442 125 I N 0.706 121.290 120.570 0.022 0.000 2.202 125 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 125 I C 1.937 178.064 176.117 0.017 0.000 1.091 125 I CA 0.902 62.224 61.300 0.037 0.000 1.368 125 I CB -0.295 37.740 38.000 0.059 0.000 1.058 125 I HN 0.090 nan 8.210 nan 0.000 0.410 126 L N 0.508 121.731 121.223 0.001 0.000 2.261 126 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 126 L C 2.269 179.138 176.870 -0.002 0.000 1.114 126 L CA 1.646 56.484 54.840 -0.004 0.000 0.777 126 L CB -0.839 41.210 42.059 -0.017 0.000 0.910 126 L HN 0.312 nan 8.230 nan 0.000 0.440 127 Q N -0.931 118.870 119.800 0.001 0.000 2.365 127 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 127 Q C -0.064 175.941 176.000 0.010 0.000 0.929 127 Q CA 0.242 56.048 55.803 0.005 0.000 0.948 127 Q CB 0.222 28.963 28.738 0.006 0.000 1.043 127 Q HN 0.365 nan 8.270 nan 0.000 0.505 128 D N 0.350 120.758 120.400 0.012 0.000 3.103 128 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 128 D C -0.586 175.722 176.300 0.013 0.000 1.100 128 D CA 0.928 54.934 54.000 0.010 0.000 0.961 128 D CB -0.790 40.012 40.800 0.004 0.000 1.093 128 D HN 0.464 nan 8.370 nan 0.000 0.427 129 E N -0.533 119.684 120.200 0.029 0.000 2.267 129 E HA 0.676 5.026 4.350 -0.000 0.000 0.258 129 E C 0.613 177.248 176.600 0.058 0.000 1.074 129 E CA -0.705 55.719 56.400 0.040 0.000 0.915 129 E CB 1.108 30.846 29.700 0.063 0.000 1.186 129 E HN 0.070 nan 8.360 nan 0.000 0.439 130 M N 0.512 120.145 119.600 0.055 0.000 2.649 130 M HA 0.343 4.823 4.480 -0.000 0.000 0.294 130 M C -0.687 175.722 176.300 0.182 0.000 1.206 130 M CA -0.496 54.840 55.300 0.061 0.000 0.928 130 M CB 1.649 34.227 32.600 -0.036 0.000 1.571 130 M HN 0.501 nan 8.290 nan 0.000 0.501 131 W N 3.197 124.418 121.300 -0.132 0.000 1.890 131 W HA 0.529 5.189 4.660 -0.000 0.000 0.293 131 W C -2.433 173.962 176.519 -0.206 0.000 0.895 131 W CA -0.352 56.892 57.345 -0.168 0.000 1.968 131 W CB 0.589 29.897 29.460 -0.254 0.000 2.198 131 W HN 0.497 nan 8.180 nan 0.000 0.401 132 L N 2.110 123.199 121.223 -0.223 0.000 2.334 132 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 132 L C 1.207 177.938 176.870 -0.232 0.000 1.014 132 L CA -0.519 54.207 54.840 -0.190 0.000 0.815 132 L CB 1.952 43.949 42.059 -0.104 0.000 1.268 132 L HN -0.134 nan 8.230 nan 0.000 0.428 133 T N 1.519 115.990 114.554 -0.138 0.000 2.856 133 T HA -0.017 4.333 4.350 -0.000 0.000 0.329 133 T C 1.418 176.056 174.700 -0.102 0.000 1.094 133 T CA -0.227 61.806 62.100 -0.113 0.000 1.112 133 T CB 0.541 69.412 68.868 0.004 0.000 1.009 133 T HN 0.498 nan 8.240 nan 0.000 0.550 134 R N 1.908 122.347 120.500 -0.103 0.000 2.083 134 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 134 R C 2.358 178.621 176.300 -0.061 0.000 1.137 134 R CA 1.515 57.569 56.100 -0.077 0.000 0.951 134 R CB -0.296 29.964 30.300 -0.067 0.000 0.851 134 R HN 0.584 nan 8.270 nan 0.000 0.434 135 K N 0.581 120.941 120.400 -0.066 0.000 2.057 135 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 135 K C 2.123 178.582 176.600 -0.236 0.000 1.050 135 K CA 0.597 56.820 56.287 -0.106 0.000 0.935 135 K CB -0.528 31.945 32.500 -0.045 0.000 0.715 135 K HN 0.056 nan 8.250 nan 0.000 0.439 136 L N 1.557 122.658 121.223 -0.204 0.000 2.017 136 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 136 L C 2.296 179.214 176.870 0.081 0.000 1.073 136 L CA 1.929 56.674 54.840 -0.157 0.000 0.745 136 L CB -0.927 41.182 42.059 0.084 0.000 0.894 136 L HN 0.155 nan 8.230 nan 0.000 0.432 137 A N -1.081 121.769 122.820 0.049 0.000 1.908 137 A HA -0.320 3.999 4.320 -0.000 0.000 0.218 137 A C 2.343 179.983 177.584 0.093 0.000 1.181 137 A CA 2.044 54.119 52.037 0.063 0.000 0.627 137 A CB -0.785 18.200 19.000 -0.025 0.000 0.818 137 A HN 0.685 nan 8.150 nan 0.000 0.445 138 Q N -0.934 118.884 119.800 0.030 0.000 2.119 138 Q HA -0.190 4.149 4.340 -0.000 0.000 0.201 138 Q C 1.825 177.870 176.000 0.076 0.000 0.972 138 Q CA 1.410 57.234 55.803 0.036 0.000 0.847 138 Q CB -0.121 28.616 28.738 -0.002 0.000 0.903 138 Q HN 0.635 nan 8.270 nan 0.000 0.433 139 E N -0.281 119.945 120.200 0.044 0.000 2.110 139 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 139 E C 1.718 178.493 176.600 0.291 0.000 0.988 139 E CA 0.877 57.346 56.400 0.114 0.000 0.804 139 E CB -0.237 29.438 29.700 -0.043 0.000 0.745 139 E HN 0.458 nan 8.360 nan 0.000 0.458 140 Y N 1.157 121.570 120.300 0.188 0.000 2.049 140 Y HA -0.215 4.335 4.550 -0.000 0.000 0.277 140 Y C 2.445 178.422 175.900 0.128 0.000 1.143 140 Y CA 1.547 59.680 58.100 0.055 0.000 1.115 140 Y CB -0.443 37.954 38.460 -0.105 0.000 0.975 140 Y HN -0.029 nan 8.280 nan 0.000 0.487 141 I N -0.925 119.793 120.570 0.248 0.000 2.091 141 I HA -0.383 3.787 4.170 -0.000 0.000 0.239 141 I C 2.195 178.413 176.117 0.169 0.000 1.061 141 I CA 1.275 62.675 61.300 0.167 0.000 1.317 141 I CB -0.755 37.302 38.000 0.095 0.000 1.031 141 I HN 0.192 nan 8.210 nan 0.000 0.401 142 L N 0.290 121.604 121.223 0.153 0.000 2.021 142 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 142 L C 2.610 179.568 176.870 0.147 0.000 1.074 142 L CA 2.190 57.107 54.840 0.128 0.000 0.760 142 L CB -1.207 40.922 42.059 0.116 0.000 0.889 142 L HN 0.332 nan 8.230 nan 0.000 0.433 143 H N -2.059 117.087 119.070 0.126 0.000 2.261 143 H HA -0.190 4.366 4.556 0.000 0.000 0.301 143 H C 2.154 177.465 175.328 -0.028 0.000 1.067 143 H CA 2.073 58.167 56.048 0.077 0.000 1.297 143 H CB -0.311 29.580 29.762 0.215 0.000 1.377 143 H HN 0.341 nan 8.280 nan 0.000 0.492 144 Y N -0.249 120.071 120.300 0.033 0.000 2.373 144 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 144 Y C 2.792 178.668 175.900 -0.041 0.000 1.129 144 Y CA 1.055 59.137 58.100 -0.031 0.000 1.226 144 Y CB 0.006 38.479 38.460 0.022 0.000 1.000 144 Y HN 0.146 nan 8.280 nan 0.000 0.549 145 R N 0.583 121.153 120.500 0.117 0.000 2.148 145 R HA -0.043 4.297 4.340 -0.000 0.000 0.227 145 R C 1.911 178.212 176.300 0.002 0.000 1.103 145 R CA 0.982 57.116 56.100 0.057 0.000 0.983 145 R CB -0.225 30.110 30.300 0.058 0.000 0.874 145 R HN 0.211 nan 8.270 nan 0.000 0.451 146 A N -0.471 122.324 122.820 -0.042 0.000 2.238 146 A HA 0.258 4.578 4.320 -0.000 0.000 0.208 146 A C 1.263 178.780 177.584 -0.112 0.000 1.177 146 A CA 0.525 52.517 52.037 -0.074 0.000 0.804 146 A CB -0.262 18.686 19.000 -0.086 0.000 0.823 146 A HN 0.513 nan 8.150 nan 0.000 0.482 147 G N -0.524 108.203 108.800 -0.122 0.000 2.136 147 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 147 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 147 G C -0.112 174.662 174.900 -0.210 0.000 0.989 147 G CA 0.145 45.172 45.100 -0.122 0.000 0.682 147 G HN 0.589 nan 8.290 nan 0.000 0.522 148 N N -0.153 118.311 118.700 -0.393 0.000 2.489 148 N HA 0.645 5.385 4.740 -0.000 0.000 0.284 148 N C 0.934 176.038 175.510 -0.677 0.000 1.158 148 N CA 0.223 52.943 53.050 -0.551 0.000 0.965 148 N CB 1.658 39.649 38.487 -0.827 0.000 1.195 148 N HN 0.479 nan 8.380 nan 0.000 0.506 149 S N -0.638 114.837 115.700 -0.375 0.000 4.002 149 S HA 0.152 4.622 4.470 -0.000 0.000 0.167 149 S C -0.032 174.584 174.600 0.026 0.000 0.914 149 S CA -0.306 57.732 58.200 -0.270 0.000 1.110 149 S CB -0.183 62.963 63.200 -0.089 0.000 1.714 149 S HN 0.203 nan 8.310 nan 0.000 0.858 150 V N 4.552 124.482 119.914 0.027 0.000 2.455 150 V HA 0.519 4.639 4.120 -0.000 0.000 0.273 150 V C 0.163 176.275 176.094 0.029 0.000 1.045 150 V CA -0.703 61.619 62.300 0.038 0.000 0.976 150 V CB 0.658 32.469 31.823 -0.020 0.000 0.993 150 V HN 0.628 nan 8.190 nan 0.000 0.475 151 V N 2.357 122.287 119.914 0.026 0.000 2.385 151 V HA 0.551 4.670 4.120 -0.000 0.000 0.269 151 V C 0.618 176.668 176.094 -0.073 0.000 1.043 151 V CA -0.096 62.194 62.300 -0.018 0.000 0.906 151 V CB 0.617 32.398 31.823 -0.070 0.000 0.995 151 V HN 0.975 nan 8.190 nan 0.000 0.467 194 L N 1.256 122.507 121.223 0.048 0.000 2.151 194 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 194 L C 2.434 178.986 176.870 -0.529 0.000 1.084 194 L CA 2.328 57.112 54.840 -0.093 0.000 0.764 194 L CB -0.514 41.513 42.059 -0.053 0.000 0.891 194 L HN 0.358 nan 8.230 nan 0.000 0.435 195 H N -0.283 118.422 119.070 -0.608 0.000 2.436 195 H HA -0.069 4.487 4.556 -0.000 0.000 0.294 195 H C 2.051 177.145 175.328 -0.390 0.000 1.048 195 H CA 1.566 57.144 56.048 -0.784 0.000 1.353 195 H CB 0.157 29.634 29.762 -0.475 0.000 1.414 195 H HN 0.233 nan 8.280 nan 0.000 0.536 196 N N -0.114 118.461 118.700 -0.209 0.000 2.166 196 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 196 N C 1.803 177.238 175.510 -0.124 0.000 1.019 196 N CA 1.643 54.600 53.050 -0.154 0.000 0.856 196 N CB -0.100 38.322 38.487 -0.107 0.000 0.993 196 N HN 0.366 nan 8.380 nan 0.000 0.426 197 V N -2.236 117.642 119.914 -0.061 0.000 3.217 197 V HA 0.030 4.150 4.120 -0.000 0.000 0.264 197 V C 1.082 177.213 176.094 0.062 0.000 1.135 197 V CA 0.869 63.172 62.300 0.005 0.000 1.142 197 V CB -0.948 30.908 31.823 0.054 0.000 0.754 197 V HN 0.046 nan 8.190 nan 0.000 0.484 198 F N 2.270 122.065 119.950 -0.258 0.000 2.771 198 F HA 0.233 4.760 4.527 -0.000 0.000 0.299 198 F C 0.789 176.422 175.800 -0.278 0.000 1.177 198 F CA -0.319 57.514 58.000 -0.280 0.000 1.450 198 F CB -0.849 37.980 39.000 -0.285 0.000 1.114 198 F HN 0.445 nan 8.300 nan 0.000 0.587 199 K N -1.444 118.906 120.400 -0.083 0.000 2.543 199 K HA 0.338 4.658 4.320 -0.000 0.000 0.255 199 K C -0.747 175.784 176.600 -0.116 0.000 0.934 199 K CA -0.745 55.471 56.287 -0.118 0.000 0.810 199 K CB 0.976 33.417 32.500 -0.098 0.000 1.315 199 K HN -0.170 nan 8.250 nan 0.000 0.433 200 K N 2.422 122.752 120.400 -0.117 0.000 3.001 200 K HA 0.296 4.616 4.320 -0.000 0.000 0.257 200 K C 0.159 176.633 176.600 -0.211 0.000 1.290 200 K CA 0.011 56.223 56.287 -0.124 0.000 1.252 200 K CB -0.412 32.045 32.500 -0.071 0.000 1.656 200 K HN 0.558 nan 8.250 nan 0.000 0.351 201 I N 0.408 120.773 120.570 -0.340 0.000 2.584 201 I HA -0.143 4.027 4.170 -0.000 0.000 0.255 201 I C -0.040 175.861 176.117 -0.361 0.000 1.145 201 I CA 0.389 61.318 61.300 -0.619 0.000 1.462 201 I CB -0.159 37.322 38.000 -0.866 0.000 1.102 201 I HN 0.567 nan 8.210 nan 0.000 0.433 202 N N 0.468 119.031 118.700 -0.228 0.000 2.776 202 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 202 N C -0.038 175.372 175.510 -0.168 0.000 1.111 202 N CA 0.401 53.363 53.050 -0.146 0.000 0.711 202 N CB -0.664 37.772 38.487 -0.085 0.000 1.065 202 N HN 0.404 nan 8.380 nan 0.000 0.556 203 A N 0.438 123.093 122.820 -0.275 0.000 2.354 203 A HA 0.218 4.538 4.320 -0.000 0.000 0.281 203 A C 1.144 178.562 177.584 -0.276 0.000 1.174 203 A CA -0.170 51.635 52.037 -0.388 0.000 0.828 203 A CB 0.474 18.976 19.000 -0.829 0.000 1.099 203 A HN 0.306 nan 8.150 nan 0.000 0.516 204 K N 1.292 121.592 120.400 -0.166 0.000 2.486 204 K HA -0.045 4.275 4.320 -0.000 0.000 0.194 204 K C 0.083 176.672 176.600 -0.018 0.000 1.033 204 K CA 1.111 57.351 56.287 -0.078 0.000 1.004 204 K CB -0.147 32.299 32.500 -0.091 0.000 0.798 204 K HN 0.939 nan 8.250 nan 0.000 0.495 205 N N -1.872 116.757 118.700 -0.119 0.000 3.449 205 N HA 0.041 4.781 4.740 -0.000 0.000 0.312 205 N C 0.158 175.558 175.510 -0.182 0.000 1.557 205 N CA -0.895 52.154 53.050 -0.000 0.000 0.864 205 N CB 0.475 38.984 38.487 0.037 0.000 1.799 205 N HN -0.269 nan 8.380 nan 0.000 0.554 206 R N -0.769 119.771 120.500 0.067 0.000 2.061 206 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 206 R C 1.663 177.933 176.300 -0.050 0.000 1.140 206 R CA 1.333 57.473 56.100 0.067 0.000 0.940 206 R CB -0.709 29.685 30.300 0.156 0.000 0.839 206 R HN 0.505 nan 8.270 nan 0.000 0.429 207 L N 1.652 122.871 121.223 -0.006 0.000 2.034 207 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 207 L C 2.290 179.151 176.870 -0.016 0.000 1.077 207 L CA 1.936 56.781 54.840 0.008 0.000 0.769 207 L CB -0.473 41.608 42.059 0.036 0.000 0.890 207 L HN 0.358 nan 8.230 nan 0.000 0.435 208 Q N -1.237 118.521 119.800 -0.070 0.000 2.170 208 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 208 Q C 2.195 178.153 176.000 -0.069 0.000 0.976 208 Q CA 1.485 57.249 55.803 -0.065 0.000 0.858 208 Q CB -0.291 28.375 28.738 -0.120 0.000 0.907 208 Q HN 0.737 nan 8.270 nan 0.000 0.433 209 A N 1.646 124.349 122.820 -0.196 0.000 1.855 209 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 209 A C 2.180 179.818 177.584 0.090 0.000 1.191 209 A CA 1.371 53.331 52.037 -0.130 0.000 0.613 209 A CB -0.849 18.000 19.000 -0.252 0.000 0.829 209 A HN 0.421 nan 8.150 nan 0.000 0.442 210 L N -1.612 119.645 121.223 0.057 0.000 2.083 210 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 210 L C 2.340 179.237 176.870 0.046 0.000 1.083 210 L CA 1.489 56.370 54.840 0.067 0.000 0.752 210 L CB -0.953 41.132 42.059 0.043 0.000 0.899 210 L HN 0.276 nan 8.230 nan 0.000 0.433 211 I N -0.754 119.834 120.570 0.030 0.000 2.286 211 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 211 I C 2.520 178.660 176.117 0.038 0.000 1.115 211 I CA 1.777 63.070 61.300 -0.013 0.000 1.392 211 I CB -0.446 37.553 38.000 -0.001 0.000 1.065 211 I HN 0.440 nan 8.210 nan 0.000 0.418 212 W N 2.035 123.297 121.300 -0.064 0.000 2.388 212 W HA -0.167 4.493 4.660 -0.000 0.000 0.294 212 W C 2.583 179.076 176.519 -0.043 0.000 1.212 212 W CA 1.846 59.160 57.345 -0.053 0.000 1.271 212 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 212 W HN 0.079 nan 8.180 nan 0.000 0.535 213 A N 0.883 123.817 122.820 0.189 0.000 1.877 213 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 213 A C 2.015 179.512 177.584 -0.144 0.000 1.186 213 A CA 2.025 54.084 52.037 0.036 0.000 0.620 213 A CB -0.745 18.340 19.000 0.143 0.000 0.822 213 A HN 0.342 nan 8.150 nan 0.000 0.443 214 K N -0.338 120.000 120.400 -0.103 0.000 2.001 214 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 214 K C 0.574 177.073 176.600 -0.170 0.000 1.050 214 K CA 1.533 57.749 56.287 -0.119 0.000 0.934 214 K CB -0.492 31.940 32.500 -0.113 0.000 0.718 214 K HN 0.381 nan 8.250 nan 0.000 0.443 215 N N 1.710 120.281 118.700 -0.215 0.000 3.178 215 N HA 0.035 4.775 4.740 -0.000 0.000 0.300 215 N C -1.346 173.849 175.510 -0.525 0.000 1.242 215 N CA 0.057 52.945 53.050 -0.271 0.000 1.192 215 N CB -0.159 38.207 38.487 -0.203 0.000 1.463 215 N HN 0.196 nan 8.380 nan 0.000 0.539 216 N N 0.000 118.395 118.700 -0.508 0.000 1.763 216 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 216 N CA 0.000 52.628 53.050 -0.703 0.000 0.885 216 N CB 0.000 37.550 38.487 -1.561 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667