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 2rfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRGSLIAMI TPFINGQVDE KALAGLVDWQ IKHGAHGLVP VGTTGESPTL DATA SEQUENCE TEEEHKRVVA LVAEQAQGRV PVIAGAGSNN PVEAVRYAQH AQQAGADAVL DATA SEQUENCE CVAGYYNRPS QEGLYQHFKM VHDAIDIPII VYNIPPRAVV DIKPETMARL DATA SEQUENCE AALPRIVGVK DATTDLARIS RERMLINKPF SFLSGDDMTA IAYNASGGQG DATA SEQUENCE CISVSANIAP ALYGQMQTAT LQGDFREALR IHDLLAPLHE ALFREPSPAG DATA SEQUENCE AKYAASLLGL CNEECRLPIV PLSEQTKSDI KNIINELYR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.819 176.300 -0.802 0.000 1.140 1 M CA 0.000 54.875 55.300 -0.708 0.000 0.988 1 M CB 0.000 31.910 32.600 -1.151 0.000 1.302 2 F N 2.067 121.989 119.950 -0.047 0.000 2.529 2 F HA 0.705 5.229 4.527 -0.005 0.000 0.320 2 F C 0.005 175.792 175.800 -0.021 0.000 1.118 2 F CA -0.633 57.346 58.000 -0.035 0.000 0.915 2 F CB 1.470 40.442 39.000 -0.047 0.000 1.161 2 F HN -0.146 nan 8.300 nan 0.000 0.445 3 R N 0.995 121.584 120.500 0.149 0.000 2.698 3 R HA 0.738 5.074 4.340 -0.006 0.000 0.275 3 R C 0.075 176.402 176.300 0.045 0.000 1.001 3 R CA -0.733 55.407 56.100 0.066 0.000 0.896 3 R CB 2.295 32.586 30.300 -0.014 0.000 1.218 3 R HN 0.907 nan 8.270 nan 0.000 0.462 4 G N 0.974 109.817 108.800 0.071 0.000 2.488 4 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.237 4 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.237 4 G C -0.706 174.358 174.900 0.273 0.000 1.209 4 G CA -0.038 45.148 45.100 0.144 0.000 0.929 4 G HN 0.570 nan 8.290 nan 0.000 0.578 5 S N 0.280 116.280 115.700 0.500 0.000 2.409 5 S HA 0.623 5.090 4.470 -0.006 0.000 0.308 5 S C -0.116 174.551 174.600 0.112 0.000 1.080 5 S CA -0.445 57.882 58.200 0.212 0.000 1.081 5 S CB -0.354 62.905 63.200 0.099 0.000 1.009 5 S HN 0.711 nan 8.310 nan 0.000 0.502 6 L N 5.757 127.018 121.223 0.063 0.000 2.317 6 L HA 0.596 4.932 4.340 -0.006 0.000 0.281 6 L C -0.107 176.739 176.870 -0.040 0.000 1.024 6 L CA -0.309 54.534 54.840 0.005 0.000 0.810 6 L CB 1.688 43.730 42.059 -0.028 0.000 1.240 6 L HN 0.562 nan 8.230 nan 0.000 0.427 7 I N 2.587 123.127 120.570 -0.050 0.000 2.321 7 I HA 0.398 4.564 4.170 -0.006 0.000 0.291 7 I C 0.363 176.438 176.117 -0.069 0.000 0.998 7 I CA -0.654 60.613 61.300 -0.055 0.000 1.227 7 I CB 1.650 39.632 38.000 -0.030 0.000 1.368 7 I HN 0.691 nan 8.210 nan 0.000 0.466 8 A N 8.356 131.133 122.820 -0.071 0.000 2.797 8 A HA 0.385 4.701 4.320 -0.006 0.000 0.296 8 A C 0.392 177.938 177.584 -0.064 0.000 1.580 8 A CA -0.336 51.657 52.037 -0.073 0.000 1.277 8 A CB -0.414 18.555 19.000 -0.052 0.000 1.101 8 A HN 0.740 nan 8.150 nan 0.000 0.562 9 M N 2.861 122.417 119.600 -0.073 0.000 2.248 9 M HA 0.128 4.604 4.480 -0.006 0.000 0.345 9 M C 0.568 176.813 176.300 -0.093 0.000 1.243 9 M CA 0.330 55.587 55.300 -0.073 0.000 1.090 9 M CB 0.172 32.727 32.600 -0.075 0.000 1.683 9 M HN 0.667 nan 8.290 nan 0.000 0.450 10 I N -0.255 120.256 120.570 -0.099 0.000 2.836 10 I HA 0.181 4.347 4.170 -0.006 0.000 0.285 10 I C -0.108 175.895 176.117 -0.190 0.000 1.174 10 I CA -0.233 60.987 61.300 -0.133 0.000 1.405 10 I CB 0.345 38.265 38.000 -0.133 0.000 1.385 10 I HN 0.460 nan 8.210 nan 0.000 0.594 11 T N 5.923 120.313 114.554 -0.274 0.000 2.772 11 T HA 0.416 4.763 4.350 -0.006 0.000 0.288 11 T C -2.389 171.882 174.700 -0.715 0.000 0.994 11 T CA -1.070 60.769 62.100 -0.435 0.000 0.951 11 T CB 1.129 69.723 68.868 -0.457 0.000 0.933 11 T HN 0.557 nan 8.240 nan 0.000 0.447 12 P HA 0.483 nan 4.420 nan 0.000 0.282 12 P C -1.111 175.819 177.300 -0.616 0.000 1.249 12 P CA -0.527 62.285 63.100 -0.481 0.000 0.806 12 P CB 0.751 32.298 31.700 -0.256 0.000 0.984 13 F N 1.390 121.313 119.950 -0.045 0.000 2.577 13 F HA 0.633 5.159 4.527 -0.000 0.000 0.318 13 F C 0.385 176.164 175.800 -0.035 0.000 1.065 13 F CA -1.066 56.912 58.000 -0.037 0.000 0.929 13 F CB 2.353 41.333 39.000 -0.033 0.000 1.237 13 F HN 0.121 nan 8.300 nan 0.000 0.468 14 I N 2.092 122.776 120.570 0.190 0.000 2.569 14 I HA 0.361 4.527 4.170 -0.006 0.000 0.290 14 I C -0.747 175.412 176.117 0.071 0.000 1.088 14 I CA -0.458 60.898 61.300 0.093 0.000 1.047 14 I CB 1.293 39.319 38.000 0.044 0.000 1.237 14 I HN 0.724 nan 8.210 nan 0.000 0.421 15 N N 5.164 123.886 118.700 0.036 0.000 2.710 15 N HA -0.210 4.526 4.740 -0.006 0.000 0.249 15 N C 0.822 176.322 175.510 -0.017 0.000 1.059 15 N CA 1.603 54.657 53.050 0.006 0.000 0.720 15 N CB -1.109 37.381 38.487 0.004 0.000 0.983 15 N HN 1.185 nan 8.380 nan 0.000 0.544 16 G N -2.434 106.346 108.800 -0.033 0.000 2.184 16 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.264 16 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.264 16 G C -0.086 174.736 174.900 -0.129 0.000 0.975 16 G CA 0.743 45.735 45.100 -0.179 0.000 0.642 16 G HN 0.467 nan 8.290 nan 0.000 0.536 17 Q N -0.031 119.812 119.800 0.072 0.000 2.214 17 Q HA 0.582 4.918 4.340 -0.006 0.000 0.251 17 Q C 0.584 176.785 176.000 0.334 0.000 0.936 17 Q CA -0.762 55.131 55.803 0.150 0.000 0.894 17 Q CB 1.880 30.666 28.738 0.079 0.000 1.252 17 Q HN 0.235 nan 8.270 nan 0.000 0.448 18 V N 2.293 122.382 119.914 0.291 0.000 2.540 18 V HA -0.084 4.032 4.120 -0.006 0.000 0.297 18 V C 0.474 176.599 176.094 0.051 0.000 1.024 18 V CA 0.156 62.549 62.300 0.155 0.000 1.105 18 V CB 0.232 32.096 31.823 0.069 0.000 0.938 18 V HN 0.601 nan 8.190 nan 0.000 0.482 19 D N 4.487 124.875 120.400 -0.021 0.000 2.453 19 D HA 0.113 4.749 4.640 -0.006 0.000 0.223 19 D C 1.185 177.452 176.300 -0.054 0.000 1.183 19 D CA -0.050 53.932 54.000 -0.029 0.000 0.933 19 D CB 0.714 41.487 40.800 -0.044 0.000 1.038 19 D HN 0.654 nan 8.370 nan 0.000 0.513 20 E N 2.266 122.449 120.200 -0.029 0.000 2.110 20 E HA -0.201 4.146 4.350 -0.006 0.000 0.193 20 E C 1.558 178.140 176.600 -0.030 0.000 0.988 20 E CA 0.718 57.101 56.400 -0.029 0.000 0.804 20 E CB 0.340 30.035 29.700 -0.009 0.000 0.745 20 E HN 0.425 nan 8.360 nan 0.000 0.458 21 K N 0.806 121.190 120.400 -0.026 0.000 2.026 21 K HA -0.158 4.158 4.320 -0.006 0.000 0.208 21 K C 2.148 178.724 176.600 -0.041 0.000 1.048 21 K CA 1.272 57.543 56.287 -0.027 0.000 0.929 21 K CB -0.108 32.378 32.500 -0.023 0.000 0.713 21 K HN 0.062 nan 8.250 nan 0.000 0.439 22 A N 1.083 123.868 122.820 -0.059 0.000 1.933 22 A HA -0.144 4.173 4.320 -0.006 0.000 0.218 22 A C 2.020 179.553 177.584 -0.084 0.000 1.175 22 A CA 1.255 53.242 52.037 -0.083 0.000 0.628 22 A CB -0.573 18.364 19.000 -0.105 0.000 0.814 22 A HN 0.383 nan 8.150 nan 0.000 0.444 23 L N -0.175 120.998 121.223 -0.084 0.000 2.017 23 L HA -0.049 4.287 4.340 -0.006 0.000 0.208 23 L C 2.679 179.524 176.870 -0.042 0.000 1.073 23 L CA 2.224 57.016 54.840 -0.080 0.000 0.745 23 L CB -0.891 41.114 42.059 -0.090 0.000 0.894 23 L HN 0.335 nan 8.230 nan 0.000 0.432 24 A N -0.611 122.192 122.820 -0.028 0.000 1.902 24 A HA -0.087 4.230 4.320 -0.006 0.000 0.217 24 A C 2.330 179.919 177.584 0.009 0.000 1.181 24 A CA 1.576 53.609 52.037 -0.007 0.000 0.623 24 A CB -1.567 17.431 19.000 -0.004 0.000 0.818 24 A HN 0.537 nan 8.150 nan 0.000 0.443 25 G N -0.413 108.387 108.800 -0.001 0.000 2.408 25 G HA2 -0.118 3.838 3.960 -0.006 0.000 0.217 25 G HA3 -0.118 3.838 3.960 -0.006 0.000 0.217 25 G C 1.548 176.484 174.900 0.059 0.000 1.150 25 G CA 0.957 46.069 45.100 0.020 0.000 0.776 25 G HN 0.430 nan 8.290 nan 0.000 0.542 26 L N 0.154 121.388 121.223 0.018 0.000 2.056 26 L HA -0.077 4.259 4.340 -0.006 0.000 0.207 26 L C 3.010 179.958 176.870 0.130 0.000 1.078 26 L CA 0.444 55.318 54.840 0.058 0.000 0.749 26 L CB -0.399 41.644 42.059 -0.025 0.000 0.901 26 L HN 0.087 nan 8.230 nan 0.000 0.433 27 V N -0.183 119.771 119.914 0.066 0.000 2.255 27 V HA -0.335 3.781 4.120 -0.006 0.000 0.247 27 V C 2.124 178.265 176.094 0.080 0.000 1.051 27 V CA 2.083 64.417 62.300 0.057 0.000 1.018 27 V CB -0.516 31.321 31.823 0.024 0.000 0.641 27 V HN 0.439 nan 8.190 nan 0.000 0.445 28 D N -1.539 118.913 120.400 0.087 0.000 2.117 28 D HA -0.208 4.428 4.640 -0.006 0.000 0.197 28 D C 1.695 178.069 176.300 0.123 0.000 0.987 28 D CA 1.392 55.440 54.000 0.079 0.000 0.829 28 D CB -0.286 40.558 40.800 0.073 0.000 0.961 28 D HN 0.654 nan 8.370 nan 0.000 0.460 29 W N 1.523 122.829 121.300 0.010 0.000 2.381 29 W HA -0.123 4.533 4.660 -0.005 0.000 0.301 29 W C 2.316 178.901 176.519 0.109 0.000 1.205 29 W CA 1.241 58.632 57.345 0.077 0.000 1.285 29 W CB -0.113 29.400 29.460 0.088 0.000 1.133 29 W HN -0.029 nan 8.180 nan 0.000 0.521 30 Q N 0.043 120.021 119.800 0.296 0.000 2.079 30 Q HA -0.203 4.133 4.340 -0.006 0.000 0.200 30 Q C 2.189 178.156 176.000 -0.056 0.000 0.974 30 Q CA 2.070 57.934 55.803 0.102 0.000 0.840 30 Q CB -0.424 28.418 28.738 0.172 0.000 0.898 30 Q HN 0.411 nan 8.270 nan 0.000 0.430 31 I N 0.812 121.360 120.570 -0.035 0.000 2.226 31 I HA -0.289 3.877 4.170 -0.006 0.000 0.245 31 I C 2.510 178.534 176.117 -0.156 0.000 1.100 31 I CA 1.111 62.367 61.300 -0.073 0.000 1.374 31 I CB -0.277 37.702 38.000 -0.035 0.000 1.057 31 I HN 0.155 nan 8.210 nan 0.000 0.413 32 K N 0.356 120.616 120.400 -0.232 0.000 2.103 32 K HA -0.205 4.112 4.320 -0.006 0.000 0.207 32 K C 1.477 177.733 176.600 -0.574 0.000 1.048 32 K CA 1.469 57.510 56.287 -0.410 0.000 0.930 32 K CB -0.033 32.150 32.500 -0.530 0.000 0.716 32 K HN 0.422 nan 8.250 nan 0.000 0.444 33 H N -1.501 117.343 119.070 -0.376 0.000 2.507 33 H HA 0.191 4.743 4.556 -0.006 0.000 0.294 33 H C 0.571 175.724 175.328 -0.293 0.000 1.064 33 H CA 0.713 56.513 56.048 -0.414 0.000 1.138 33 H CB 1.074 30.382 29.762 -0.758 0.000 1.515 33 H HN 0.559 nan 8.280 nan 0.000 0.547 34 G N 0.496 109.192 108.800 -0.174 0.000 2.154 34 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.186 34 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.186 34 G C 0.484 175.207 174.900 -0.295 0.000 1.000 34 G CA -0.160 44.825 45.100 -0.191 0.000 0.664 34 G HN 0.607 nan 8.290 nan 0.000 0.513 35 A N -0.219 122.483 122.820 -0.196 0.000 2.540 35 A HA 0.535 4.852 4.320 -0.006 0.000 0.239 35 A C 0.837 178.321 177.584 -0.166 0.000 1.061 35 A CA 1.203 53.136 52.037 -0.173 0.000 0.758 35 A CB 0.010 18.970 19.000 -0.066 0.000 0.991 35 A HN 0.661 nan 8.150 nan 0.000 0.502 36 H N 1.087 120.167 119.070 0.016 0.000 2.563 36 H HA 0.377 4.930 4.556 -0.006 0.000 0.264 36 H C 1.057 176.403 175.328 0.031 0.000 0.957 36 H CA 0.489 56.553 56.048 0.026 0.000 1.173 36 H CB 0.615 30.400 29.762 0.039 0.000 1.420 36 H HN 0.888 nan 8.280 nan 0.000 0.551 37 G N -0.074 108.782 108.800 0.094 0.000 2.489 37 G HA2 0.440 4.396 3.960 -0.006 0.000 0.291 37 G HA3 0.440 4.396 3.960 -0.006 0.000 0.291 37 G C -2.030 172.859 174.900 -0.019 0.000 1.487 37 G CA -0.901 44.220 45.100 0.034 0.000 0.795 37 G HN 0.018 nan 8.290 nan 0.000 0.513 38 L N 0.239 121.432 121.223 -0.050 0.000 2.386 38 L HA 0.653 4.990 4.340 -0.006 0.000 0.271 38 L C -0.487 176.324 176.870 -0.099 0.000 0.993 38 L CA -1.170 53.634 54.840 -0.059 0.000 0.819 38 L CB 2.521 44.558 42.059 -0.036 0.000 1.294 38 L HN 0.314 nan 8.230 nan 0.000 0.414 39 V N 3.187 123.038 119.914 -0.105 0.000 2.313 39 V HA 0.273 4.389 4.120 -0.006 0.000 0.262 39 V C -2.160 173.867 176.094 -0.110 0.000 1.011 39 V CA -1.259 60.963 62.300 -0.130 0.000 0.858 39 V CB 0.762 32.488 31.823 -0.162 0.000 1.104 39 V HN 0.551 nan 8.190 nan 0.000 0.456 40 P HA 0.253 nan 4.420 nan 0.000 0.276 40 P C 0.562 177.768 177.300 -0.156 0.000 1.244 40 P CA 0.368 63.398 63.100 -0.117 0.000 0.801 40 P CB 1.722 33.362 31.700 -0.101 0.000 1.006 41 V N -3.106 116.685 119.914 -0.204 0.000 5.325 41 V HA -0.204 3.912 4.120 -0.006 0.000 0.291 41 V C 0.430 176.400 176.094 -0.208 0.000 0.541 41 V CA 1.102 63.214 62.300 -0.314 0.000 0.687 41 V CB -2.650 28.753 31.823 -0.699 0.000 0.491 41 V HN 0.896 nan 8.190 nan 0.000 1.145 42 G N 0.842 109.583 108.800 -0.098 0.000 2.510 42 G HA2 0.513 4.470 3.960 -0.006 0.000 0.280 42 G HA3 0.513 4.470 3.960 -0.006 0.000 0.280 42 G C 1.008 175.915 174.900 0.012 0.000 1.386 42 G CA 0.315 45.419 45.100 0.007 0.000 1.047 42 G HN 1.503 nan 8.290 nan 0.000 0.527 43 T N -3.102 111.496 114.554 0.073 0.000 2.915 43 T HA -0.109 4.238 4.350 -0.006 0.000 0.269 43 T C 2.127 176.836 174.700 0.015 0.000 1.071 43 T CA 2.034 64.150 62.100 0.027 0.000 1.132 43 T CB -0.587 68.290 68.868 0.016 0.000 0.878 43 T HN 0.292 nan 8.240 nan 0.000 0.479 44 T N 1.541 116.109 114.554 0.023 0.000 2.833 44 T HA 0.065 4.411 4.350 -0.006 0.000 0.269 44 T C 1.971 176.646 174.700 -0.042 0.000 1.054 44 T CA 1.219 63.314 62.100 -0.007 0.000 1.135 44 T CB -0.714 68.151 68.868 -0.005 0.000 0.869 44 T HN 0.637 nan 8.240 nan 0.000 0.466 45 G N 0.370 109.134 108.800 -0.060 0.000 3.181 45 G HA2 0.189 4.146 3.960 -0.006 0.000 0.219 45 G HA3 0.189 4.146 3.960 -0.006 0.000 0.219 45 G C 0.114 174.975 174.900 -0.065 0.000 1.182 45 G CA -0.240 44.801 45.100 -0.098 0.000 0.791 45 G HN 0.568 nan 8.290 nan 0.000 0.537 46 E N -0.189 120.003 120.200 -0.013 0.000 2.513 46 E HA -0.288 4.058 4.350 -0.006 0.000 0.257 46 E C 1.905 178.519 176.600 0.024 0.000 1.098 46 E CA 0.263 56.688 56.400 0.041 0.000 0.752 46 E CB -1.598 28.198 29.700 0.160 0.000 1.324 46 E HN 0.638 nan 8.360 nan 0.000 0.403 47 S N -0.883 114.797 115.700 -0.034 0.000 2.380 47 S HA -0.187 4.280 4.470 -0.006 0.000 0.229 47 S C -0.622 174.007 174.600 0.048 0.000 1.043 47 S CA 1.457 59.634 58.200 -0.037 0.000 1.038 47 S CB -0.878 62.291 63.200 -0.052 0.000 0.872 47 S HN 0.203 nan 8.310 nan 0.000 0.456 48 P HA -0.001 nan 4.420 nan 0.000 0.220 48 P C 1.419 178.747 177.300 0.046 0.000 1.148 48 P CA 1.714 64.834 63.100 0.033 0.000 0.803 48 P CB -0.353 31.328 31.700 -0.032 0.000 0.782 49 T N -5.206 109.373 114.554 0.042 0.000 3.054 49 T HA 0.243 4.589 4.350 -0.006 0.000 0.255 49 T C 0.499 175.228 174.700 0.049 0.000 1.035 49 T CA -0.180 61.935 62.100 0.026 0.000 0.941 49 T CB -0.510 68.348 68.868 -0.016 0.000 1.026 49 T HN -0.091 nan 8.240 nan 0.000 0.533 50 L N 3.454 124.733 121.223 0.094 0.000 2.371 50 L HA 0.404 4.740 4.340 -0.006 0.000 0.272 50 L C 1.175 178.124 176.870 0.132 0.000 1.124 50 L CA -0.876 54.035 54.840 0.118 0.000 0.816 50 L CB 0.951 43.077 42.059 0.112 0.000 1.129 50 L HN 0.300 nan 8.230 nan 0.000 0.448 51 T N -2.027 112.596 114.554 0.115 0.000 2.802 51 T HA 0.001 4.347 4.350 -0.006 0.000 0.305 51 T C 0.988 175.798 174.700 0.182 0.000 1.053 51 T CA -0.412 61.758 62.100 0.118 0.000 1.058 51 T CB 1.079 69.993 68.868 0.076 0.000 0.988 51 T HN 0.773 nan 8.240 nan 0.000 0.539 52 E N 0.143 120.449 120.200 0.176 0.000 2.097 52 E HA -0.264 4.083 4.350 -0.006 0.000 0.196 52 E C 1.937 178.638 176.600 0.168 0.000 1.000 52 E CA 1.667 58.202 56.400 0.225 0.000 0.804 52 E CB -0.106 29.609 29.700 0.025 0.000 0.740 52 E HN 0.830 nan 8.360 nan 0.000 0.454 53 E N 0.699 120.949 120.200 0.082 0.000 2.106 53 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 53 E C 1.738 178.370 176.600 0.054 0.000 0.984 53 E CA 1.512 57.936 56.400 0.039 0.000 0.806 53 E CB -0.006 29.708 29.700 0.024 0.000 0.750 53 E HN 0.343 nan 8.360 nan 0.000 0.458 54 E N -0.912 119.341 120.200 0.087 0.000 2.077 54 E HA -0.247 4.099 4.350 -0.006 0.000 0.193 54 E C 1.962 178.620 176.600 0.097 0.000 0.989 54 E CA 1.277 57.729 56.400 0.086 0.000 0.800 54 E CB -0.297 29.464 29.700 0.102 0.000 0.746 54 E HN 0.517 nan 8.360 nan 0.000 0.452 55 H N 1.000 120.076 119.070 0.009 0.000 2.290 55 H HA -0.125 4.427 4.556 -0.007 0.000 0.298 55 H C 1.934 177.213 175.328 -0.083 0.000 1.087 55 H CA 1.898 57.914 56.048 -0.052 0.000 1.291 55 H CB 0.264 29.971 29.762 -0.091 0.000 1.369 55 H HN -0.064 nan 8.280 nan 0.000 0.492 56 K N 0.045 120.496 120.400 0.085 0.000 2.057 56 K HA -0.131 4.185 4.320 -0.006 0.000 0.207 56 K C 2.461 178.976 176.600 -0.141 0.000 1.049 56 K CA 1.548 57.609 56.287 -0.377 0.000 0.931 56 K CB -0.043 31.969 32.500 -0.813 0.000 0.714 56 K HN 0.343 nan 8.250 nan 0.000 0.440 57 R N 0.504 120.987 120.500 -0.029 0.000 2.115 57 R HA -0.070 4.267 4.340 -0.006 0.000 0.230 57 R C 2.314 178.645 176.300 0.052 0.000 1.111 57 R CA 0.942 57.068 56.100 0.043 0.000 0.976 57 R CB -0.360 29.961 30.300 0.035 0.000 0.870 57 R HN 0.004 nan 8.270 nan 0.000 0.445 58 V N 0.521 120.449 119.914 0.023 0.000 2.295 58 V HA -0.222 3.895 4.120 -0.006 0.000 0.246 58 V C 2.350 178.453 176.094 0.015 0.000 1.049 58 V CA 1.622 63.915 62.300 -0.012 0.000 1.024 58 V CB -0.328 31.449 31.823 -0.077 0.000 0.648 58 V HN 0.111 nan 8.190 nan 0.000 0.447 59 V N 0.350 120.301 119.914 0.062 0.000 2.287 59 V HA -0.304 3.812 4.120 -0.006 0.000 0.248 59 V C 2.725 178.900 176.094 0.136 0.000 1.053 59 V CA 2.182 64.550 62.300 0.115 0.000 1.027 59 V CB -1.196 30.771 31.823 0.241 0.000 0.646 59 V HN 0.573 nan 8.190 nan 0.000 0.447 60 A N -0.472 122.478 122.820 0.216 0.000 1.908 60 A HA -0.232 4.085 4.320 -0.006 0.000 0.218 60 A C 2.270 179.898 177.584 0.073 0.000 1.181 60 A CA 2.259 54.386 52.037 0.149 0.000 0.627 60 A CB -0.594 18.527 19.000 0.203 0.000 0.818 60 A HN 0.519 nan 8.150 nan 0.000 0.445 61 L N -0.285 120.973 121.223 0.058 0.000 2.017 61 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 61 L C 2.389 179.269 176.870 0.016 0.000 1.073 61 L CA 1.601 56.458 54.840 0.029 0.000 0.745 61 L CB -0.205 41.862 42.059 0.014 0.000 0.894 61 L HN 0.215 nan 8.230 nan 0.000 0.432 62 V N 0.189 120.109 119.914 0.011 0.000 2.358 62 V HA -0.272 3.845 4.120 -0.006 0.000 0.246 62 V C 2.814 178.912 176.094 0.006 0.000 1.047 62 V CA 1.631 63.931 62.300 -0.000 0.000 1.035 62 V CB -1.074 30.739 31.823 -0.016 0.000 0.658 62 V HN 0.603 nan 8.190 nan 0.000 0.452 63 A N -0.226 122.602 122.820 0.015 0.000 1.883 63 A HA -0.273 4.043 4.320 -0.006 0.000 0.217 63 A C 2.171 179.762 177.584 0.011 0.000 1.186 63 A CA 2.104 54.148 52.037 0.012 0.000 0.624 63 A CB -0.503 18.504 19.000 0.012 0.000 0.822 63 A HN 0.623 nan 8.150 nan 0.000 0.444 64 E N -1.208 119.000 120.200 0.014 0.000 2.031 64 E HA -0.248 4.098 4.350 -0.006 0.000 0.193 64 E C 2.286 178.892 176.600 0.010 0.000 0.994 64 E CA 1.482 57.889 56.400 0.012 0.000 0.800 64 E CB -0.148 29.562 29.700 0.016 0.000 0.752 64 E HN 0.649 nan 8.360 nan 0.000 0.447 65 Q N 0.557 120.363 119.800 0.010 0.000 2.167 65 Q HA -0.059 4.277 4.340 -0.006 0.000 0.202 65 Q C 1.826 177.831 176.000 0.009 0.000 0.970 65 Q CA 1.459 57.267 55.803 0.009 0.000 0.855 65 Q CB -0.208 28.535 28.738 0.009 0.000 0.911 65 Q HN 0.259 nan 8.270 nan 0.000 0.438 66 A N -0.002 122.823 122.820 0.009 0.000 2.019 66 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 66 A C 0.716 178.306 177.584 0.009 0.000 1.164 66 A CA 1.198 53.241 52.037 0.009 0.000 0.644 66 A CB -0.319 18.686 19.000 0.008 0.000 0.805 66 A HN 0.571 nan 8.150 nan 0.000 0.449 67 Q N -2.883 116.923 119.800 0.009 0.000 2.457 67 Q HA -0.237 4.100 4.340 -0.006 0.000 0.283 67 Q C 0.801 176.807 176.000 0.010 0.000 1.234 67 Q CA 0.585 56.393 55.803 0.008 0.000 0.877 67 Q CB -2.395 26.346 28.738 0.006 0.000 1.250 67 Q HN 1.725 nan 8.270 nan 0.000 0.481 68 G N -0.608 108.200 108.800 0.014 0.000 2.175 68 G HA2 -0.405 3.551 3.960 -0.006 0.000 0.265 68 G HA3 -0.405 3.551 3.960 -0.006 0.000 0.265 68 G C 0.712 175.625 174.900 0.021 0.000 0.979 68 G CA 0.769 45.880 45.100 0.019 0.000 0.663 68 G HN 0.493 nan 8.290 nan 0.000 0.533 69 R N -0.617 119.893 120.500 0.017 0.000 2.115 69 R HA 0.291 4.627 4.340 -0.006 0.000 0.226 69 R C 1.338 177.655 176.300 0.029 0.000 1.100 69 R CA 1.631 57.740 56.100 0.016 0.000 0.980 69 R CB 0.040 30.343 30.300 0.006 0.000 0.875 69 R HN 0.967 nan 8.270 nan 0.000 0.445 70 V N -2.862 117.073 119.914 0.035 0.000 3.114 70 V HA 0.512 4.628 4.120 -0.006 0.000 0.308 70 V C -2.886 173.245 176.094 0.061 0.000 1.168 70 V CA -3.187 59.147 62.300 0.056 0.000 1.015 70 V CB 2.182 34.036 31.823 0.052 0.000 1.050 70 V HN -0.178 nan 8.190 nan 0.000 0.433 71 P HA 0.340 nan 4.420 nan 0.000 0.268 71 P C -0.753 176.552 177.300 0.009 0.000 1.205 71 P CA 0.008 63.174 63.100 0.109 0.000 0.771 71 P CB 0.850 32.713 31.700 0.272 0.000 0.858 72 V N 5.104 125.011 119.914 -0.012 0.000 2.357 72 V HA 0.340 4.457 4.120 -0.006 0.000 0.284 72 V C 0.267 176.297 176.094 -0.107 0.000 1.018 72 V CA -0.361 61.906 62.300 -0.056 0.000 0.841 72 V CB 1.036 32.846 31.823 -0.020 0.000 0.991 72 V HN 0.386 nan 8.190 nan 0.000 0.437 73 I N 4.699 125.157 120.570 -0.187 0.000 2.359 73 I HA 0.589 4.755 4.170 -0.006 0.000 0.284 73 I C 0.591 176.632 176.117 -0.127 0.000 1.018 73 I CA -0.374 60.788 61.300 -0.230 0.000 1.173 73 I CB 1.514 39.259 38.000 -0.426 0.000 1.326 73 I HN 0.645 nan 8.210 nan 0.000 0.462 74 A N 4.950 127.740 122.820 -0.050 0.000 2.328 74 A HA 0.634 4.951 4.320 -0.006 0.000 0.284 74 A C 0.666 178.268 177.584 0.029 0.000 1.160 74 A CA -0.374 51.665 52.037 0.003 0.000 0.818 74 A CB 0.466 19.511 19.000 0.075 0.000 1.087 74 A HN 0.810 nan 8.150 nan 0.000 0.504 75 G N 0.596 109.400 108.800 0.007 0.000 2.340 75 G HA2 0.505 4.462 3.960 -0.006 0.000 0.245 75 G HA3 0.505 4.462 3.960 -0.006 0.000 0.245 75 G C 0.374 175.383 174.900 0.182 0.000 1.294 75 G CA 0.442 45.577 45.100 0.058 0.000 0.896 75 G HN 1.712 nan 8.290 nan 0.000 0.522 76 A N 2.634 125.574 122.820 0.200 0.000 2.992 76 A HA 0.675 4.991 4.320 -0.006 0.000 0.263 76 A C 0.777 178.546 177.584 0.308 0.000 0.928 76 A CA 0.159 52.342 52.037 0.243 0.000 1.061 76 A CB 0.147 19.303 19.000 0.260 0.000 1.173 76 A HN 1.182 nan 8.150 nan 0.000 0.482 77 G N -0.150 108.824 108.800 0.289 0.000 2.444 77 G HA2 0.528 4.484 3.960 -0.006 0.000 0.268 77 G HA3 0.528 4.484 3.960 -0.006 0.000 0.268 77 G C -0.178 174.964 174.900 0.404 0.000 1.203 77 G CA 0.296 45.605 45.100 0.349 0.000 0.835 77 G HN 0.866 nan 8.290 nan 0.000 0.543 78 S N -0.780 115.152 115.700 0.387 0.000 2.597 78 S HA 0.174 4.640 4.470 -0.006 0.000 0.274 78 S C 0.558 175.160 174.600 0.003 0.000 1.132 78 S CA -0.266 58.117 58.200 0.304 0.000 0.835 78 S CB 0.682 64.032 63.200 0.250 0.000 1.092 78 S HN 0.881 nan 8.310 nan 0.000 0.457 79 N N 1.410 119.868 118.700 -0.403 0.000 2.398 79 N HA 0.023 4.759 4.740 -0.006 0.000 0.188 79 N C -0.031 175.403 175.510 -0.127 0.000 1.122 79 N CA -0.214 52.539 53.050 -0.496 0.000 0.866 79 N CB -0.037 37.942 38.487 -0.846 0.000 0.970 79 N HN 0.298 nan 8.380 nan 0.000 0.462 80 N N 1.375 120.054 118.700 -0.036 0.000 2.479 80 N HA 0.233 4.970 4.740 -0.006 0.000 0.261 80 N C -1.869 173.563 175.510 -0.129 0.000 0.979 80 N CA -2.553 50.466 53.050 -0.052 0.000 0.930 80 N CB 1.742 40.198 38.487 -0.052 0.000 1.172 80 N HN -0.120 nan 8.380 nan 0.000 0.499 81 P HA -0.118 nan 4.420 nan 0.000 0.220 81 P C 1.245 178.343 177.300 -0.335 0.000 1.148 81 P CA 0.646 63.339 63.100 -0.678 0.000 0.803 81 P CB 0.565 31.811 31.700 -0.756 0.000 0.782 82 V N 1.045 120.832 119.914 -0.212 0.000 2.343 82 V HA -0.219 3.897 4.120 -0.006 0.000 0.247 82 V C 2.758 178.752 176.094 -0.167 0.000 1.051 82 V CA 2.056 64.263 62.300 -0.157 0.000 1.036 82 V CB -1.221 30.532 31.823 -0.117 0.000 0.654 82 V HN 0.201 nan 8.190 nan 0.000 0.451 83 E N 0.188 120.285 120.200 -0.171 0.000 2.072 83 E HA -0.188 4.158 4.350 -0.006 0.000 0.191 83 E C 2.273 178.719 176.600 -0.256 0.000 0.985 83 E CA 1.186 57.439 56.400 -0.246 0.000 0.801 83 E CB -0.199 29.392 29.700 -0.182 0.000 0.750 83 E HN 0.548 nan 8.360 nan 0.000 0.452 84 A N 0.673 123.443 122.820 -0.084 0.000 1.908 84 A HA -0.161 4.155 4.320 -0.006 0.000 0.218 84 A C 2.405 179.998 177.584 0.015 0.000 1.181 84 A CA 1.495 53.571 52.037 0.064 0.000 0.627 84 A CB -0.766 18.276 19.000 0.071 0.000 0.818 84 A HN 0.234 nan 8.150 nan 0.000 0.445 85 V N 0.115 119.981 119.914 -0.080 0.000 2.287 85 V HA -0.308 3.809 4.120 -0.006 0.000 0.248 85 V C 2.679 178.745 176.094 -0.046 0.000 1.053 85 V CA 2.357 64.624 62.300 -0.054 0.000 1.027 85 V CB -0.803 30.971 31.823 -0.081 0.000 0.646 85 V HN 0.552 nan 8.190 nan 0.000 0.447 86 R N -1.291 119.132 120.500 -0.128 0.000 2.081 86 R HA -0.167 4.169 4.340 -0.006 0.000 0.235 86 R C 2.313 178.568 176.300 -0.076 0.000 1.131 86 R CA 2.006 58.019 56.100 -0.146 0.000 0.960 86 R CB -0.546 29.596 30.300 -0.263 0.000 0.856 86 R HN 0.566 nan 8.270 nan 0.000 0.436 87 Y N 0.427 120.695 120.300 -0.053 0.000 2.181 87 Y HA -0.230 4.315 4.550 -0.008 0.000 0.288 87 Y C 2.663 178.599 175.900 0.060 0.000 1.146 87 Y CA 0.658 58.718 58.100 -0.066 0.000 1.164 87 Y CB -0.149 38.206 38.460 -0.176 0.000 0.982 87 Y HN 0.169 nan 8.280 nan 0.000 0.515 88 A N -0.041 122.907 122.820 0.213 0.000 1.930 88 A HA -0.214 4.102 4.320 -0.006 0.000 0.217 88 A C 2.024 179.674 177.584 0.110 0.000 1.175 88 A CA 1.497 53.629 52.037 0.158 0.000 0.627 88 A CB -0.600 18.476 19.000 0.125 0.000 0.815 88 A HN 0.492 nan 8.150 nan 0.000 0.443 89 Q N -1.306 118.545 119.800 0.084 0.000 2.084 89 Q HA -0.204 4.132 4.340 -0.006 0.000 0.202 89 Q C 2.173 178.211 176.000 0.064 0.000 0.978 89 Q CA 1.480 57.315 55.803 0.052 0.000 0.844 89 Q CB -0.371 28.385 28.738 0.030 0.000 0.898 89 Q HN 0.909 nan 8.270 nan 0.000 0.426 90 H N 0.443 119.541 119.070 0.047 0.000 2.321 90 H HA -0.066 4.487 4.556 -0.005 0.000 0.300 90 H C 1.870 177.241 175.328 0.072 0.000 1.087 90 H CA 1.592 57.676 56.048 0.060 0.000 1.319 90 H CB 0.072 29.885 29.762 0.085 0.000 1.379 90 H HN 0.242 nan 8.280 nan 0.000 0.501 91 A N 1.127 124.016 122.820 0.115 0.000 1.892 91 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 91 A C 2.547 180.097 177.584 -0.057 0.000 1.188 91 A CA 2.122 54.194 52.037 0.059 0.000 0.631 91 A CB -0.969 18.121 19.000 0.150 0.000 0.822 91 A HN 0.689 nan 8.150 nan 0.000 0.447 92 Q N -1.362 118.419 119.800 -0.031 0.000 2.050 92 Q HA -0.242 4.094 4.340 -0.006 0.000 0.202 92 Q C 2.156 178.110 176.000 -0.077 0.000 0.980 92 Q CA 1.680 57.462 55.803 -0.035 0.000 0.840 92 Q CB -0.176 28.553 28.738 -0.014 0.000 0.898 92 Q HN 0.606 nan 8.270 nan 0.000 0.424 93 Q N -0.333 119.394 119.800 -0.121 0.000 2.170 93 Q HA -0.081 4.255 4.340 -0.006 0.000 0.203 93 Q C 1.743 177.643 176.000 -0.167 0.000 0.976 93 Q CA 1.408 57.135 55.803 -0.128 0.000 0.858 93 Q CB -0.232 28.435 28.738 -0.119 0.000 0.907 93 Q HN 0.500 nan 8.270 nan 0.000 0.433 94 A N -0.633 122.017 122.820 -0.284 0.000 2.208 94 A HA 0.322 4.638 4.320 -0.006 0.000 0.209 94 A C 1.405 178.934 177.584 -0.090 0.000 1.161 94 A CA 1.045 52.949 52.037 -0.221 0.000 0.782 94 A CB -0.088 18.709 19.000 -0.338 0.000 0.816 94 A HN 0.406 nan 8.150 nan 0.000 0.477 95 G N -2.028 106.730 108.800 -0.070 0.000 2.134 95 G HA2 0.148 4.104 3.960 -0.006 0.000 0.209 95 G HA3 0.148 4.104 3.960 -0.006 0.000 0.209 95 G C 0.385 175.280 174.900 -0.008 0.000 0.993 95 G CA 0.178 45.262 45.100 -0.028 0.000 0.669 95 G HN 1.509 nan 8.290 nan 0.000 0.519 96 A N -0.028 122.787 122.820 -0.009 0.000 2.483 96 A HA 0.522 4.839 4.320 -0.006 0.000 0.238 96 A C 1.212 178.812 177.584 0.026 0.000 1.070 96 A CA 0.828 52.871 52.037 0.010 0.000 0.770 96 A CB 0.320 19.331 19.000 0.019 0.000 1.008 96 A HN 0.245 nan 8.150 nan 0.000 0.497 97 D N 0.242 120.667 120.400 0.042 0.000 2.289 97 D HA 0.313 4.950 4.640 -0.006 0.000 0.207 97 D C 0.683 177.064 176.300 0.136 0.000 0.966 97 D CA 1.664 55.723 54.000 0.098 0.000 0.868 97 D CB 0.305 41.201 40.800 0.160 0.000 0.943 97 D HN 0.733 nan 8.370 nan 0.000 0.514 98 A N 0.039 122.902 122.820 0.071 0.000 2.564 98 A HA 0.534 4.851 4.320 -0.006 0.000 0.291 98 A C -1.320 176.269 177.584 0.009 0.000 1.102 98 A CA -0.650 51.429 52.037 0.072 0.000 0.660 98 A CB 1.224 20.293 19.000 0.116 0.000 1.283 98 A HN -0.030 nan 8.150 nan 0.000 0.430 99 V N -1.768 118.164 119.914 0.031 0.000 2.914 99 V HA 0.890 5.007 4.120 -0.006 0.000 0.314 99 V C -0.896 175.217 176.094 0.031 0.000 1.084 99 V CA -0.840 61.486 62.300 0.044 0.000 0.963 99 V CB 1.521 33.410 31.823 0.109 0.000 1.025 99 V HN 1.504 nan 8.190 nan 0.000 0.432 100 L N 3.707 124.950 121.223 0.033 0.000 2.305 100 L HA 0.813 5.149 4.340 -0.006 0.000 0.284 100 L C -0.636 176.343 176.870 0.182 0.000 1.013 100 L CA 0.170 55.029 54.840 0.033 0.000 0.819 100 L CB 0.845 42.852 42.059 -0.086 0.000 1.227 100 L HN 0.954 nan 8.230 nan 0.000 0.417 101 C N 5.034 124.504 119.300 0.283 0.000 2.344 101 C HA 0.590 5.046 4.460 -0.006 0.000 0.326 101 C C 0.160 175.487 174.990 0.562 0.000 1.201 101 C CA -0.982 58.298 59.018 0.436 0.000 1.410 101 C CB 0.965 29.030 27.740 0.543 0.000 2.070 101 C HN 0.694 nan 8.230 nan 0.000 0.445 102 V N 3.533 123.721 119.914 0.456 0.000 2.863 102 V HA 0.905 5.021 4.120 -0.006 0.000 0.307 102 V C 0.255 176.408 176.094 0.097 0.000 1.061 102 V CA 0.192 62.682 62.300 0.317 0.000 1.024 102 V CB 1.826 33.731 31.823 0.137 0.000 1.049 102 V HN 1.077 nan 8.190 nan 0.000 0.471 103 A N 3.065 125.830 122.820 -0.092 0.000 2.556 103 A HA 0.738 5.054 4.320 -0.006 0.000 0.294 103 A C 0.640 178.052 177.584 -0.286 0.000 1.091 103 A CA 0.028 51.722 52.037 -0.571 0.000 0.704 103 A CB 1.409 19.550 19.000 -1.432 0.000 1.300 103 A HN 2.300 nan 8.150 nan 0.000 0.406 104 G N -0.700 107.884 108.800 -0.360 0.000 2.162 104 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.260 104 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.260 104 G C 0.176 175.014 174.900 -0.103 0.000 0.976 104 G CA 0.968 45.945 45.100 -0.206 0.000 0.655 104 G HN 2.200 nan 8.290 nan 0.000 0.533 105 Y N -1.987 118.317 120.300 0.007 0.000 2.497 105 Y HA 0.405 4.950 4.550 -0.008 0.000 0.334 105 Y C 1.296 177.289 175.900 0.154 0.000 1.199 105 Y CA -0.669 57.467 58.100 0.059 0.000 1.425 105 Y CB 0.350 38.835 38.460 0.043 0.000 1.291 105 Y HN 0.940 nan 8.280 nan 0.000 0.562 106 Y N 2.060 122.457 120.300 0.161 0.000 2.749 106 Y HA -0.480 4.067 4.550 -0.005 0.000 0.482 106 Y C 1.544 177.460 175.900 0.026 0.000 1.210 106 Y CA 2.489 60.650 58.100 0.102 0.000 2.729 106 Y CB -1.816 36.739 38.460 0.158 0.000 0.974 106 Y HN 0.809 nan 8.280 nan 0.000 0.548 107 N N 1.598 120.222 118.700 -0.126 0.000 2.396 107 N HA -0.076 4.660 4.740 -0.006 0.000 0.180 107 N C 0.786 176.219 175.510 -0.128 0.000 1.028 107 N CA 1.419 54.349 53.050 -0.200 0.000 0.893 107 N CB -0.383 38.020 38.487 -0.141 0.000 0.967 107 N HN 0.603 nan 8.380 nan 0.000 0.440 108 R N 0.233 120.690 120.500 -0.071 0.000 3.209 108 R HA -0.094 4.242 4.340 -0.006 0.000 0.252 108 R C -2.220 174.060 176.300 -0.033 0.000 0.958 108 R CA 0.234 56.313 56.100 -0.035 0.000 0.651 108 R CB -1.283 28.997 30.300 -0.032 0.000 1.142 108 R HN 0.423 nan 8.270 nan 0.000 0.441 109 P HA 0.110 nan 4.420 nan 0.000 0.277 109 P C -0.073 177.231 177.300 0.007 0.000 1.271 109 P CA -0.370 62.720 63.100 -0.017 0.000 0.795 109 P CB 0.736 32.423 31.700 -0.022 0.000 1.101 110 S N -0.110 115.600 115.700 0.017 0.000 2.617 110 S HA 0.023 4.490 4.470 -0.006 0.000 0.259 110 S C 1.420 176.054 174.600 0.057 0.000 1.301 110 S CA -0.447 57.773 58.200 0.032 0.000 0.984 110 S CB 0.150 63.367 63.200 0.030 0.000 0.954 110 S HN 0.397 nan 8.310 nan 0.000 0.572 111 Q N 0.437 120.275 119.800 0.065 0.000 2.096 111 Q HA -0.163 4.173 4.340 -0.006 0.000 0.204 111 Q C 2.052 178.131 176.000 0.132 0.000 0.982 111 Q CA 2.041 57.901 55.803 0.096 0.000 0.850 111 Q CB -0.705 28.076 28.738 0.072 0.000 0.901 111 Q HN 0.941 nan 8.270 nan 0.000 0.422 112 E N 0.237 120.497 120.200 0.101 0.000 2.110 112 E HA -0.108 4.239 4.350 -0.006 0.000 0.193 112 E C 1.963 178.662 176.600 0.165 0.000 0.988 112 E CA 1.471 57.950 56.400 0.131 0.000 0.804 112 E CB -0.667 29.079 29.700 0.076 0.000 0.745 112 E HN 0.369 nan 8.360 nan 0.000 0.458 113 G N 0.654 109.516 108.800 0.104 0.000 2.418 113 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.217 113 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.217 113 G C 1.598 176.547 174.900 0.081 0.000 1.158 113 G CA 0.973 46.118 45.100 0.076 0.000 0.771 113 G HN 0.303 nan 8.290 nan 0.000 0.545 114 L N -1.032 120.248 121.223 0.096 0.000 2.017 114 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 114 L C 2.572 179.580 176.870 0.230 0.000 1.073 114 L CA 1.418 56.310 54.840 0.087 0.000 0.745 114 L CB -0.596 41.571 42.059 0.179 0.000 0.894 114 L HN 0.285 nan 8.230 nan 0.000 0.432 115 Y N 0.816 121.234 120.300 0.196 0.000 2.128 115 Y HA -0.315 4.231 4.550 -0.006 0.000 0.284 115 Y C 2.804 178.818 175.900 0.189 0.000 1.154 115 Y CA 1.692 59.926 58.100 0.225 0.000 1.149 115 Y CB -0.162 38.378 38.460 0.132 0.000 0.976 115 Y HN 0.169 nan 8.280 nan 0.000 0.505 116 Q N -0.781 119.087 119.800 0.114 0.000 2.124 116 Q HA -0.249 4.087 4.340 -0.006 0.000 0.202 116 Q C 2.192 178.170 176.000 -0.036 0.000 0.977 116 Q CA 2.029 57.835 55.803 0.006 0.000 0.850 116 Q CB -0.837 27.950 28.738 0.081 0.000 0.901 116 Q HN 0.789 nan 8.270 nan 0.000 0.429 117 H N -0.406 118.573 119.070 -0.153 0.000 2.290 117 H HA -0.148 4.404 4.556 -0.007 0.000 0.298 117 H C 1.622 176.798 175.328 -0.253 0.000 1.087 117 H CA 1.817 57.712 56.048 -0.256 0.000 1.291 117 H CB -0.057 29.454 29.762 -0.419 0.000 1.369 117 H HN 0.115 nan 8.280 nan 0.000 0.492 118 F N 0.959 121.026 119.950 0.195 0.000 2.171 118 F HA -0.065 4.459 4.527 -0.005 0.000 0.300 118 F C 2.661 178.444 175.800 -0.030 0.000 1.090 118 F CA 1.417 59.486 58.000 0.114 0.000 1.293 118 F CB -0.390 38.638 39.000 0.046 0.000 1.013 118 F HN 0.164 nan 8.300 nan 0.000 0.486 119 K N 0.060 120.421 120.400 -0.065 0.000 2.097 119 K HA -0.176 4.140 4.320 -0.006 0.000 0.206 119 K C 2.141 178.746 176.600 0.009 0.000 1.049 119 K CA 1.159 57.364 56.287 -0.138 0.000 0.933 119 K CB -0.159 32.114 32.500 -0.378 0.000 0.717 119 K HN 0.197 nan 8.250 nan 0.000 0.442 120 M N 0.193 119.775 119.600 -0.030 0.000 2.080 120 M HA -0.199 4.277 4.480 -0.006 0.000 0.260 120 M C 2.068 178.367 176.300 -0.002 0.000 1.068 120 M CA 1.527 56.805 55.300 -0.037 0.000 1.109 120 M CB -0.094 32.437 32.600 -0.117 0.000 1.342 120 M HN 0.031 nan 8.290 nan 0.000 0.405 121 V N -0.696 119.230 119.914 0.021 0.000 2.307 121 V HA -0.309 3.807 4.120 -0.006 0.000 0.245 121 V C 2.428 178.589 176.094 0.113 0.000 1.045 121 V CA 2.036 64.376 62.300 0.067 0.000 1.024 121 V CB -1.217 30.689 31.823 0.140 0.000 0.651 121 V HN 0.544 nan 8.190 nan 0.000 0.449 122 H N 0.722 119.833 119.070 0.068 0.000 2.289 122 H HA -0.215 4.337 4.556 -0.006 0.000 0.296 122 H C 1.930 177.280 175.328 0.036 0.000 1.091 122 H CA 2.282 58.366 56.048 0.061 0.000 1.274 122 H CB -0.132 29.664 29.762 0.056 0.000 1.364 122 H HN 0.390 nan 8.280 nan 0.000 0.490 123 D N 0.132 120.616 120.400 0.140 0.000 2.312 123 D HA -0.001 4.636 4.640 -0.006 0.000 0.211 123 D C 1.824 178.121 176.300 -0.005 0.000 0.964 123 D CA 0.890 54.935 54.000 0.074 0.000 0.877 123 D CB -0.181 40.684 40.800 0.108 0.000 0.924 123 D HN 0.481 nan 8.370 nan 0.000 0.515 124 A N 0.283 123.097 122.820 -0.010 0.000 2.238 124 A HA 0.241 4.557 4.320 -0.006 0.000 0.210 124 A C 1.105 178.673 177.584 -0.027 0.000 1.179 124 A CA -0.000 52.027 52.037 -0.016 0.000 0.827 124 A CB -0.204 18.788 19.000 -0.013 0.000 0.856 124 A HN 0.336 nan 8.150 nan 0.000 0.488 125 I N -6.029 114.510 120.570 -0.052 0.000 3.174 125 I HA 0.526 4.693 4.170 -0.006 0.000 0.313 125 I C -0.947 175.118 176.117 -0.086 0.000 1.155 125 I CA -0.884 60.388 61.300 -0.048 0.000 0.977 125 I CB 1.726 39.717 38.000 -0.015 0.000 1.248 125 I HN -0.169 nan 8.210 nan 0.000 0.453 126 D N 2.034 122.401 120.400 -0.056 0.000 2.441 126 D HA 0.249 4.885 4.640 -0.006 0.000 0.210 126 D C 0.619 176.897 176.300 -0.038 0.000 1.102 126 D CA 0.409 54.375 54.000 -0.057 0.000 0.840 126 D CB 1.151 41.932 40.800 -0.033 0.000 0.990 126 D HN 0.567 nan 8.370 nan 0.000 0.505 127 I N -0.929 119.630 120.570 -0.018 0.000 2.664 127 I HA 0.461 4.627 4.170 -0.006 0.000 0.308 127 I C -2.578 173.557 176.117 0.030 0.000 0.984 127 I CA -2.233 59.076 61.300 0.016 0.000 1.213 127 I CB 1.014 39.035 38.000 0.035 0.000 1.379 127 I HN -0.377 nan 8.210 nan 0.000 0.501 128 P HA 0.396 nan 4.420 nan 0.000 0.274 128 P C -0.852 176.518 177.300 0.116 0.000 1.256 128 P CA -0.137 63.020 63.100 0.096 0.000 0.795 128 P CB 0.996 32.765 31.700 0.114 0.000 1.038 129 I N 0.943 121.585 120.570 0.120 0.000 2.465 129 I HA 0.332 4.498 4.170 -0.006 0.000 0.291 129 I C -0.093 176.053 176.117 0.048 0.000 1.014 129 I CA -0.926 60.439 61.300 0.109 0.000 1.093 129 I CB 1.669 39.765 38.000 0.160 0.000 1.267 129 I HN 0.041 nan 8.210 nan 0.000 0.431 130 I N 6.649 127.226 120.570 0.011 0.000 2.321 130 I HA 0.230 4.396 4.170 -0.006 0.000 0.291 130 I C 0.198 176.297 176.117 -0.031 0.000 0.998 130 I CA -0.657 60.603 61.300 -0.066 0.000 1.227 130 I CB 1.483 39.415 38.000 -0.113 0.000 1.368 130 I HN 0.226 nan 8.210 nan 0.000 0.466 131 V N 5.275 125.138 119.914 -0.084 0.000 2.583 131 V HA 0.310 4.426 4.120 -0.006 0.000 0.287 131 V C -0.522 175.617 176.094 0.076 0.000 1.051 131 V CA -0.548 61.684 62.300 -0.114 0.000 1.010 131 V CB 1.164 32.699 31.823 -0.479 0.000 0.988 131 V HN 0.676 nan 8.190 nan 0.000 0.478 132 Y N 4.171 124.501 120.300 0.050 0.000 2.417 132 Y HA 0.464 5.010 4.550 -0.006 0.000 0.336 132 Y C 0.144 176.113 175.900 0.115 0.000 0.961 132 Y CA -0.781 57.370 58.100 0.084 0.000 1.215 132 Y CB 1.121 39.651 38.460 0.117 0.000 1.120 132 Y HN 0.867 nan 8.280 nan 0.000 0.499 133 N N 7.091 126.004 118.700 0.356 0.000 2.485 133 N HA 0.243 4.980 4.740 -0.006 0.000 0.243 133 N C -1.166 174.420 175.510 0.126 0.000 0.987 133 N CA -0.164 52.998 53.050 0.188 0.000 0.940 133 N CB 0.718 39.309 38.487 0.173 0.000 1.122 133 N HN 0.815 nan 8.380 nan 0.000 0.509 134 I N 5.500 126.061 120.570 -0.014 0.000 2.917 134 I HA 0.355 4.522 4.170 -0.006 0.000 0.292 134 I C -1.908 174.190 176.117 -0.033 0.000 1.510 134 I CA -1.998 59.263 61.300 -0.065 0.000 0.858 134 I CB 1.353 39.175 38.000 -0.298 0.000 1.862 134 I HN 0.363 nan 8.210 nan 0.000 0.615 135 P HA -0.071 nan 4.420 nan 0.000 0.217 135 P C -1.527 175.786 177.300 0.022 0.000 1.148 135 P CA 1.569 64.687 63.100 0.030 0.000 0.828 135 P CB -0.885 30.842 31.700 0.044 0.000 0.783 136 P HA -0.087 nan 4.420 nan 0.000 0.221 136 P C 1.399 178.703 177.300 0.006 0.000 1.145 136 P CA 1.480 64.589 63.100 0.016 0.000 0.795 136 P CB -0.204 31.507 31.700 0.017 0.000 0.775 137 R N -1.688 118.802 120.500 -0.017 0.000 2.191 137 R HA 0.309 4.645 4.340 -0.006 0.000 0.196 137 R C 1.893 178.187 176.300 -0.010 0.000 0.991 137 R CA 0.825 56.903 56.100 -0.035 0.000 1.075 137 R CB -0.198 30.047 30.300 -0.091 0.000 1.040 137 R HN 0.056 nan 8.270 nan 0.000 0.526 138 A N 0.487 123.314 122.820 0.011 0.000 2.220 138 A HA 0.221 4.537 4.320 -0.006 0.000 0.211 138 A C 1.401 179.045 177.584 0.100 0.000 1.176 138 A CA 0.290 52.384 52.037 0.095 0.000 0.834 138 A CB 0.333 19.391 19.000 0.098 0.000 0.868 138 A HN 0.050 nan 8.150 nan 0.000 0.488 139 V N -1.540 118.414 119.914 0.065 0.000 0.489 139 V HA -0.356 3.760 4.120 -0.006 0.000 0.092 139 V C 1.388 177.514 176.094 0.054 0.000 2.367 139 V CA 1.679 64.014 62.300 0.059 0.000 3.630 139 V CB -2.563 29.300 31.823 0.066 0.000 0.914 139 V HN 1.197 nan 8.190 nan 0.000 0.957 140 V N 0.254 120.203 119.914 0.059 0.000 2.901 140 V HA 0.569 4.685 4.120 -0.006 0.000 0.307 140 V C -0.038 176.094 176.094 0.064 0.000 1.084 140 V CA 0.806 63.139 62.300 0.055 0.000 1.184 140 V CB 1.263 33.115 31.823 0.049 0.000 0.941 140 V HN 0.691 nan 8.190 nan 0.000 0.493 141 D N 2.754 123.196 120.400 0.070 0.000 2.686 141 D HA 0.385 5.021 4.640 -0.006 0.000 0.249 141 D C -0.378 175.980 176.300 0.096 0.000 1.260 141 D CA -0.646 53.402 54.000 0.080 0.000 0.910 141 D CB 1.406 42.246 40.800 0.067 0.000 1.323 141 D HN 0.640 nan 8.370 nan 0.000 0.561 142 I N 4.346 124.989 120.570 0.121 0.000 2.576 142 I HA 0.005 4.172 4.170 -0.006 0.000 0.288 142 I C 1.036 177.217 176.117 0.107 0.000 1.126 142 I CA -0.182 61.197 61.300 0.132 0.000 1.362 142 I CB 0.088 38.176 38.000 0.147 0.000 1.419 142 I HN -0.011 nan 8.210 nan 0.000 0.533 143 K N 8.063 128.517 120.400 0.090 0.000 2.219 143 K HA 0.181 4.497 4.320 -0.006 0.000 0.258 143 K C -1.499 175.141 176.600 0.067 0.000 1.008 143 K CA -1.878 54.452 56.287 0.071 0.000 0.928 143 K CB 0.182 32.714 32.500 0.054 0.000 0.983 143 K HN 0.129 nan 8.250 nan 0.000 0.484 144 P HA -0.175 nan 4.420 nan 0.000 0.216 144 P C 0.599 177.916 177.300 0.027 0.000 1.153 144 P CA 1.488 64.618 63.100 0.050 0.000 0.858 144 P CB 0.317 32.040 31.700 0.038 0.000 0.789 145 E N -1.332 118.879 120.200 0.017 0.000 2.153 145 E HA -0.111 4.236 4.350 -0.006 0.000 0.194 145 E C 1.939 178.539 176.600 -0.001 0.000 0.988 145 E CA 1.498 57.897 56.400 -0.002 0.000 0.811 145 E CB -1.347 28.348 29.700 -0.008 0.000 0.746 145 E HN 0.261 nan 8.360 nan 0.000 0.466 146 T N 0.393 114.964 114.554 0.029 0.000 2.812 146 T HA -0.118 4.228 4.350 -0.006 0.000 0.264 146 T C 1.767 176.515 174.700 0.079 0.000 1.042 146 T CA 1.194 63.332 62.100 0.062 0.000 1.140 146 T CB -0.196 68.736 68.868 0.108 0.000 0.870 146 T HN 0.053 nan 8.240 nan 0.000 0.445 147 M N 1.900 121.535 119.600 0.058 0.000 2.149 147 M HA 0.042 4.518 4.480 -0.006 0.000 0.261 147 M C 2.289 178.570 176.300 -0.032 0.000 1.064 147 M CA 1.334 56.654 55.300 0.035 0.000 1.102 147 M CB -0.694 31.943 32.600 0.062 0.000 1.369 147 M HN 0.242 nan 8.290 nan 0.000 0.408 148 A N -0.347 122.447 122.820 -0.043 0.000 1.898 148 A HA -0.149 4.168 4.320 -0.006 0.000 0.216 148 A C 2.256 179.810 177.584 -0.050 0.000 1.181 148 A CA 1.626 53.614 52.037 -0.083 0.000 0.620 148 A CB -0.591 18.372 19.000 -0.061 0.000 0.819 148 A HN 0.548 nan 8.150 nan 0.000 0.442 149 R N -0.567 119.922 120.500 -0.018 0.000 2.091 149 R HA -0.101 4.236 4.340 -0.006 0.000 0.238 149 R C 2.060 178.451 176.300 0.151 0.000 1.136 149 R CA 1.593 57.691 56.100 -0.003 0.000 0.959 149 R CB -0.579 29.640 30.300 -0.134 0.000 0.856 149 R HN 0.525 nan 8.270 nan 0.000 0.437 150 L N -0.027 121.305 121.223 0.182 0.000 2.046 150 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 150 L C 2.604 179.516 176.870 0.070 0.000 1.077 150 L CA 1.258 56.190 54.840 0.154 0.000 0.747 150 L CB -0.546 41.555 42.059 0.069 0.000 0.896 150 L HN 0.240 nan 8.230 nan 0.000 0.432 151 A N -0.134 122.683 122.820 -0.005 0.000 2.121 151 A HA -0.060 4.257 4.320 -0.006 0.000 0.218 151 A C 2.430 180.007 177.584 -0.011 0.000 1.154 151 A CA 1.356 53.362 52.037 -0.053 0.000 0.679 151 A CB -0.534 18.214 19.000 -0.420 0.000 0.795 151 A HN 0.402 nan 8.150 nan 0.000 0.458 152 A N -0.578 122.241 122.820 -0.003 0.000 2.119 152 A HA 0.268 4.584 4.320 -0.006 0.000 0.217 152 A C 0.964 178.557 177.584 0.015 0.000 1.153 152 A CA 0.202 52.244 52.037 0.009 0.000 0.692 152 A CB -0.377 18.629 19.000 0.011 0.000 0.799 152 A HN 0.448 nan 8.150 nan 0.000 0.458 153 L N 0.561 121.776 121.223 -0.014 0.000 2.380 153 L HA 0.171 4.507 4.340 -0.006 0.000 0.273 153 L C -1.122 175.761 176.870 0.021 0.000 1.138 153 L CA -1.740 53.018 54.840 -0.137 0.000 0.832 153 L CB 0.886 42.647 42.059 -0.497 0.000 1.124 153 L HN 0.105 nan 8.230 nan 0.000 0.454 154 P HA -0.129 nan 4.420 nan 0.000 0.218 154 P C 0.790 178.234 177.300 0.239 0.000 1.149 154 P CA 1.341 64.557 63.100 0.192 0.000 0.817 154 P CB 0.204 32.014 31.700 0.184 0.000 0.785 155 R N -0.887 119.877 120.500 0.441 0.000 2.468 155 R HA 0.277 4.613 4.340 -0.006 0.000 0.280 155 R C 0.389 176.853 176.300 0.273 0.000 0.963 155 R CA -0.298 55.958 56.100 0.261 0.000 1.083 155 R CB 0.367 30.703 30.300 0.060 0.000 1.200 155 R HN 0.160 nan 8.270 nan 0.000 0.541 156 I N 2.486 123.217 120.570 0.269 0.000 2.322 156 I HA 0.027 4.194 4.170 -0.006 0.000 0.292 156 I C 1.309 177.532 176.117 0.177 0.000 1.060 156 I CA 0.230 61.643 61.300 0.189 0.000 1.309 156 I CB 1.467 39.561 38.000 0.156 0.000 1.415 156 I HN -0.042 nan 8.210 nan 0.000 0.492 157 V N 2.999 122.910 119.914 -0.006 0.000 3.432 157 V HA 0.698 4.815 4.120 -0.006 0.000 0.298 157 V C 0.469 176.090 176.094 -0.789 0.000 1.464 157 V CA 0.315 62.513 62.300 -0.169 0.000 1.046 157 V CB 0.382 32.155 31.823 -0.084 0.000 0.887 157 V HN 0.807 nan 8.190 nan 0.000 0.441 158 G N -0.887 107.233 108.800 -1.134 0.000 2.342 158 G HA2 0.520 4.476 3.960 -0.006 0.000 0.297 158 G HA3 0.520 4.476 3.960 -0.006 0.000 0.297 158 G C -1.993 172.433 174.900 -0.790 0.000 1.313 158 G CA 0.107 44.290 45.100 -1.528 0.000 0.830 158 G HN 0.898 nan 8.290 nan 0.000 0.506 159 V N -0.337 119.304 119.914 -0.455 0.000 2.808 159 V HA 0.793 4.910 4.120 -0.006 0.000 0.308 159 V C -0.849 175.232 176.094 -0.022 0.000 1.099 159 V CA -0.964 61.288 62.300 -0.080 0.000 0.920 159 V CB 1.883 33.802 31.823 0.161 0.000 1.014 159 V HN 0.878 nan 8.190 nan 0.000 0.425 160 K N 4.438 124.823 120.400 -0.024 0.000 2.268 160 K HA 0.330 4.646 4.320 -0.006 0.000 0.276 160 K C -0.818 175.823 176.600 0.068 0.000 1.080 160 K CA -0.445 55.799 56.287 -0.072 0.000 0.910 160 K CB 0.579 32.893 32.500 -0.309 0.000 1.163 160 K HN 0.760 nan 8.250 nan 0.000 0.465 161 D N 4.091 124.496 120.400 0.009 0.000 2.411 161 D HA 0.182 4.818 4.640 -0.006 0.000 0.225 161 D C -0.380 175.924 176.300 0.007 0.000 1.156 161 D CA -0.260 53.782 54.000 0.070 0.000 0.874 161 D CB 1.185 42.082 40.800 0.162 0.000 1.034 161 D HN 0.565 nan 8.370 nan 0.000 0.502 162 A N 3.064 125.956 122.820 0.119 0.000 2.713 162 A HA 0.132 4.448 4.320 -0.006 0.000 0.296 162 A C 1.600 179.230 177.584 0.077 0.000 1.255 162 A CA 0.016 52.113 52.037 0.100 0.000 0.955 162 A CB -0.363 18.761 19.000 0.206 0.000 1.149 162 A HN 0.540 nan 8.150 nan 0.000 0.538 163 T N -3.037 111.568 114.554 0.084 0.000 2.951 163 T HA -0.098 4.248 4.350 -0.006 0.000 0.268 163 T C 1.405 176.141 174.700 0.060 0.000 1.073 163 T CA 2.017 64.163 62.100 0.077 0.000 1.134 163 T CB -0.916 68.009 68.868 0.096 0.000 0.884 163 T HN 1.658 nan 8.240 nan 0.000 0.479 164 T N -1.216 113.372 114.554 0.057 0.000 6.387 164 T HA -0.258 4.088 4.350 -0.006 0.000 0.290 164 T C -0.284 174.452 174.700 0.060 0.000 1.901 164 T CA 1.110 63.239 62.100 0.048 0.000 3.035 164 T CB -2.782 66.102 68.868 0.027 0.000 1.917 164 T HN 0.647 nan 8.240 nan 0.000 1.121 165 D N 0.790 121.236 120.400 0.076 0.000 2.428 165 D HA 0.347 4.984 4.640 -0.006 0.000 0.221 165 D C 1.259 177.612 176.300 0.089 0.000 1.123 165 D CA -0.992 53.050 54.000 0.070 0.000 0.869 165 D CB 0.345 41.184 40.800 0.065 0.000 1.032 165 D HN 0.230 nan 8.370 nan 0.000 0.506 166 L N 2.953 124.220 121.223 0.073 0.000 2.551 166 L HA 0.030 4.366 4.340 -0.006 0.000 0.228 166 L C 1.937 178.822 176.870 0.024 0.000 1.153 166 L CA 0.657 55.541 54.840 0.073 0.000 0.851 166 L CB -1.054 41.036 42.059 0.053 0.000 0.959 166 L HN 0.464 nan 8.230 nan 0.000 0.451 167 A N -0.424 122.407 122.820 0.019 0.000 2.119 167 A HA -0.147 4.170 4.320 -0.006 0.000 0.216 167 A C 2.330 179.915 177.584 0.002 0.000 1.152 167 A CA 0.616 52.651 52.037 -0.004 0.000 0.708 167 A CB -0.244 18.756 19.000 -0.001 0.000 0.805 167 A HN 0.267 nan 8.150 nan 0.000 0.460 168 R N 0.552 121.077 120.500 0.041 0.000 2.075 168 R HA -0.001 4.335 4.340 -0.006 0.000 0.232 168 R C 1.765 178.089 176.300 0.041 0.000 1.126 168 R CA 1.762 57.900 56.100 0.064 0.000 0.963 168 R CB -0.785 29.585 30.300 0.117 0.000 0.858 168 R HN 0.525 nan 8.270 nan 0.000 0.435 169 I N 0.045 120.619 120.570 0.006 0.000 2.264 169 I HA -0.288 3.879 4.170 -0.006 0.000 0.248 169 I C 1.367 177.331 176.117 -0.254 0.000 1.111 169 I CA 1.626 62.832 61.300 -0.156 0.000 1.382 169 I CB -0.125 37.635 38.000 -0.400 0.000 1.060 169 I HN 0.200 nan 8.210 nan 0.000 0.418 170 S N 0.848 116.440 115.700 -0.181 0.000 2.359 170 S HA -0.200 4.266 4.470 -0.006 0.000 0.224 170 S C 1.949 176.486 174.600 -0.105 0.000 1.035 170 S CA 1.405 59.511 58.200 -0.156 0.000 1.018 170 S CB -0.324 62.811 63.200 -0.109 0.000 0.876 170 S HN 0.492 nan 8.310 nan 0.000 0.448 171 R N 0.925 121.391 120.500 -0.057 0.000 2.096 171 R HA -0.056 4.281 4.340 -0.006 0.000 0.235 171 R C 2.348 178.643 176.300 -0.009 0.000 1.127 171 R CA 1.347 57.433 56.100 -0.024 0.000 0.968 171 R CB -0.239 30.062 30.300 0.001 0.000 0.861 171 R HN 0.532 nan 8.270 nan 0.000 0.440 172 E N 0.248 120.456 120.200 0.014 0.000 2.046 172 E HA -0.128 4.218 4.350 -0.006 0.000 0.190 172 E C 2.103 178.740 176.600 0.062 0.000 0.982 172 E CA 0.767 57.219 56.400 0.086 0.000 0.800 172 E CB -0.013 29.855 29.700 0.279 0.000 0.756 172 E HN 0.242 nan 8.360 nan 0.000 0.449 173 R N 0.409 120.860 120.500 -0.083 0.000 2.117 173 R HA -0.116 4.220 4.340 -0.006 0.000 0.243 173 R C 2.326 178.605 176.300 -0.036 0.000 1.143 173 R CA 1.505 57.542 56.100 -0.105 0.000 0.968 173 R CB -0.256 29.859 30.300 -0.308 0.000 0.863 173 R HN 0.212 nan 8.270 nan 0.000 0.444 174 M N 0.113 119.683 119.600 -0.049 0.000 2.358 174 M HA -0.152 4.324 4.480 -0.006 0.000 0.264 174 M C 1.526 177.812 176.300 -0.023 0.000 1.064 174 M CA 1.416 56.695 55.300 -0.035 0.000 1.093 174 M CB 0.073 32.651 32.600 -0.036 0.000 1.401 174 M HN 0.169 nan 8.290 nan 0.000 0.440 175 L N -1.240 119.971 121.223 -0.020 0.000 2.638 175 L HA 0.314 4.651 4.340 -0.006 0.000 0.232 175 L C 0.340 177.181 176.870 -0.049 0.000 1.099 175 L CA -0.222 54.600 54.840 -0.029 0.000 0.883 175 L CB 0.506 42.548 42.059 -0.028 0.000 1.136 175 L HN 0.120 nan 8.230 nan 0.000 0.492 176 I N -0.020 120.522 120.570 -0.045 0.000 2.404 176 I HA 0.166 4.333 4.170 -0.006 0.000 0.293 176 I C -0.304 175.793 176.117 -0.032 0.000 0.992 176 I CA -0.046 61.193 61.300 -0.101 0.000 1.149 176 I CB 1.630 39.484 38.000 -0.242 0.000 1.315 176 I HN 0.048 nan 8.210 nan 0.000 0.446 177 N N 5.649 124.327 118.700 -0.036 0.000 2.497 177 N HA 0.156 4.893 4.740 -0.006 0.000 0.284 177 N C -1.035 174.485 175.510 0.017 0.000 1.459 177 N CA -0.543 52.508 53.050 0.001 0.000 0.899 177 N CB 0.551 39.035 38.487 -0.005 0.000 1.316 177 N HN 0.534 nan 8.380 nan 0.000 0.500 178 K N -0.998 119.420 120.400 0.031 0.000 2.509 178 K HA 0.627 4.943 4.320 -0.006 0.000 0.266 178 K C -3.117 173.551 176.600 0.115 0.000 0.987 178 K CA -1.899 54.425 56.287 0.061 0.000 0.868 178 K CB 1.020 33.556 32.500 0.060 0.000 1.421 178 K HN -0.301 nan 8.250 nan 0.000 0.444 179 P HA 0.028 nan 4.420 nan 0.000 0.262 179 P C -1.590 175.823 177.300 0.189 0.000 1.182 179 P CA 0.286 63.456 63.100 0.118 0.000 0.761 179 P CB 0.050 31.781 31.700 0.052 0.000 0.795 180 F N 1.603 121.527 119.950 -0.044 0.000 2.588 180 F HA 0.302 4.825 4.527 -0.006 0.000 0.318 180 F C -0.191 175.487 175.800 -0.204 0.000 1.155 180 F CA -0.699 57.186 58.000 -0.191 0.000 0.967 180 F CB 1.725 40.512 39.000 -0.354 0.000 1.236 180 F HN 0.065 nan 8.300 nan 0.000 0.455 181 S N 6.266 121.660 115.700 -0.509 0.000 2.681 181 S HA 0.374 4.840 4.470 -0.006 0.000 0.313 181 S C -0.598 173.847 174.600 -0.258 0.000 1.137 181 S CA -0.288 57.769 58.200 -0.238 0.000 1.045 181 S CB -0.824 62.308 63.200 -0.113 0.000 1.208 181 S HN 0.395 nan 8.310 nan 0.000 0.523 182 F N 5.419 125.442 119.950 0.121 0.000 2.466 182 F HA 0.372 4.895 4.527 -0.006 0.000 0.363 182 F C 0.323 176.348 175.800 0.375 0.000 1.109 182 F CA -0.354 57.813 58.000 0.279 0.000 1.161 182 F CB 0.485 39.648 39.000 0.273 0.000 1.117 182 F HN 0.299 nan 8.300 nan 0.000 0.539 183 L N 2.938 124.397 121.223 0.393 0.000 2.362 183 L HA 0.371 4.708 4.340 -0.006 0.000 0.275 183 L C 0.176 176.909 176.870 -0.229 0.000 0.998 183 L CA -0.846 54.089 54.840 0.158 0.000 0.820 183 L CB 1.983 44.060 42.059 0.030 0.000 1.270 183 L HN 0.458 nan 8.230 nan 0.000 0.415 184 S N 1.205 116.631 115.700 -0.456 0.000 2.562 184 S HA 0.298 4.764 4.470 -0.006 0.000 0.281 184 S C 0.887 175.298 174.600 -0.315 0.000 1.333 184 S CA 0.068 57.823 58.200 -0.742 0.000 1.052 184 S CB 0.926 63.876 63.200 -0.417 0.000 0.884 184 S HN 0.814 nan 8.310 nan 0.000 0.506 185 G N 2.439 111.089 108.800 -0.250 0.000 3.690 185 G HA2 0.276 4.233 3.960 -0.006 0.000 0.283 185 G HA3 0.276 4.233 3.960 -0.006 0.000 0.283 185 G C -0.609 174.265 174.900 -0.044 0.000 1.057 185 G CA -0.327 44.718 45.100 -0.092 0.000 0.821 185 G HN 0.697 nan 8.290 nan 0.000 0.526 186 D N -0.610 119.740 120.400 -0.084 0.000 2.479 186 D HA 0.227 4.864 4.640 -0.006 0.000 0.246 186 D C 0.561 176.820 176.300 -0.068 0.000 1.336 186 D CA -0.527 53.431 54.000 -0.070 0.000 0.967 186 D CB 1.311 42.072 40.800 -0.064 0.000 1.275 186 D HN -0.164 nan 8.370 nan 0.000 0.577 187 D N 2.667 123.032 120.400 -0.058 0.000 2.123 187 D HA -0.176 4.460 4.640 -0.006 0.000 0.196 187 D C 1.619 177.823 176.300 -0.160 0.000 0.992 187 D CA 0.955 54.931 54.000 -0.041 0.000 0.833 187 D CB 0.164 41.021 40.800 0.095 0.000 0.954 187 D HN 0.422 nan 8.370 nan 0.000 0.455 188 M N 0.422 119.761 119.600 -0.435 0.000 2.296 188 M HA -0.094 4.382 4.480 -0.006 0.000 0.265 188 M C 1.495 177.778 176.300 -0.028 0.000 1.064 188 M CA 1.215 56.315 55.300 -0.333 0.000 1.109 188 M CB -0.158 32.223 32.600 -0.365 0.000 1.396 188 M HN -0.012 nan 8.290 nan 0.000 0.430 189 T N -3.611 110.928 114.554 -0.024 0.000 3.174 189 T HA 0.546 4.892 4.350 -0.006 0.000 0.269 189 T C 1.481 176.232 174.700 0.084 0.000 1.017 189 T CA 0.180 62.297 62.100 0.027 0.000 0.899 189 T CB -0.379 68.511 68.868 0.037 0.000 1.077 189 T HN 0.208 nan 8.240 nan 0.000 0.552 190 A N 1.925 124.800 122.820 0.092 0.000 1.908 190 A HA 0.088 4.405 4.320 -0.006 0.000 0.218 190 A C 2.119 179.823 177.584 0.200 0.000 1.181 190 A CA 1.223 53.348 52.037 0.146 0.000 0.627 190 A CB -0.711 18.382 19.000 0.155 0.000 0.818 190 A HN 0.614 nan 8.150 nan 0.000 0.445 191 I N -0.458 120.202 120.570 0.150 0.000 2.202 191 I HA -0.256 3.911 4.170 -0.006 0.000 0.242 191 I C 3.004 179.244 176.117 0.206 0.000 1.091 191 I CA 0.972 62.389 61.300 0.195 0.000 1.368 191 I CB -0.409 37.651 38.000 0.100 0.000 1.058 191 I HN 0.363 nan 8.210 nan 0.000 0.410 192 A N 0.244 123.122 122.820 0.097 0.000 1.908 192 A HA -0.307 4.010 4.320 -0.006 0.000 0.218 192 A C 2.298 179.936 177.584 0.091 0.000 1.181 192 A CA 1.760 53.827 52.037 0.050 0.000 0.627 192 A CB -1.120 17.897 19.000 0.029 0.000 0.818 192 A HN 0.511 nan 8.150 nan 0.000 0.445 193 Y N 1.159 121.484 120.300 0.042 0.000 2.145 193 Y HA -0.227 4.320 4.550 -0.005 0.000 0.286 193 Y C 2.254 178.198 175.900 0.074 0.000 1.145 193 Y CA 2.227 60.357 58.100 0.050 0.000 1.148 193 Y CB -0.228 38.274 38.460 0.071 0.000 0.981 193 Y HN 0.350 nan 8.280 nan 0.000 0.507 194 N N 0.206 119.056 118.700 0.250 0.000 2.188 194 N HA -0.139 4.598 4.740 -0.006 0.000 0.184 194 N C 1.903 177.525 175.510 0.187 0.000 1.018 194 N CA 1.340 54.526 53.050 0.227 0.000 0.858 194 N CB -0.777 37.893 38.487 0.305 0.000 0.989 194 N HN 0.480 nan 8.380 nan 0.000 0.426 195 A N -0.034 122.861 122.820 0.124 0.000 2.024 195 A HA -0.052 4.264 4.320 -0.006 0.000 0.220 195 A C 2.044 179.507 177.584 -0.201 0.000 1.164 195 A CA 1.485 53.371 52.037 -0.252 0.000 0.643 195 A CB -0.375 18.305 19.000 -0.535 0.000 0.806 195 A HN 0.249 nan 8.150 nan 0.000 0.451 196 S N -1.960 113.629 115.700 -0.185 0.000 2.575 196 S HA 0.402 4.868 4.470 -0.006 0.000 0.215 196 S C 1.221 175.641 174.600 -0.301 0.000 0.966 196 S CA 0.693 58.750 58.200 -0.237 0.000 0.911 196 S CB 0.363 63.413 63.200 -0.250 0.000 0.780 196 S HN 1.450 nan 8.310 nan 0.000 0.514 197 G N 0.850 109.502 108.800 -0.247 0.000 2.260 197 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.179 197 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.179 197 G C 0.321 175.110 174.900 -0.184 0.000 1.002 197 G CA -0.472 44.488 45.100 -0.232 0.000 0.677 197 G HN 0.720 nan 8.290 nan 0.000 0.486 198 G N 0.027 108.680 108.800 -0.244 0.000 2.636 198 G HA2 0.512 4.468 3.960 -0.006 0.000 0.246 198 G HA3 0.512 4.468 3.960 -0.006 0.000 0.246 198 G C 0.680 175.701 174.900 0.201 0.000 1.216 198 G CA 0.659 45.782 45.100 0.039 0.000 0.854 198 G HN 1.011 nan 8.290 nan 0.000 0.572 199 Q N 0.010 119.977 119.800 0.279 0.000 2.112 199 Q HA 0.483 4.819 4.340 -0.006 0.000 0.222 199 Q C 0.411 176.515 176.000 0.174 0.000 0.798 199 Q CA -0.075 55.842 55.803 0.190 0.000 1.060 199 Q CB 0.904 29.736 28.738 0.156 0.000 1.184 199 Q HN 0.998 nan 8.270 nan 0.000 0.475 200 G N 0.103 109.036 108.800 0.221 0.000 2.317 200 G HA2 0.346 4.302 3.960 -0.006 0.000 0.293 200 G HA3 0.346 4.302 3.960 -0.006 0.000 0.293 200 G C -2.107 172.886 174.900 0.154 0.000 1.287 200 G CA -0.120 45.083 45.100 0.172 0.000 0.850 200 G HN 0.208 nan 8.290 nan 0.000 0.515 201 C N -0.101 119.257 119.300 0.097 0.000 2.782 201 C HA 0.733 5.189 4.460 -0.006 0.000 0.328 201 C C -0.705 174.280 174.990 -0.010 0.000 1.145 201 C CA -0.683 58.351 59.018 0.026 0.000 1.358 201 C CB 0.315 28.084 27.740 0.047 0.000 1.841 201 C HN 0.710 nan 8.230 nan 0.000 0.477 202 I N 4.977 125.506 120.570 -0.069 0.000 2.291 202 I HA 0.327 4.493 4.170 -0.006 0.000 0.290 202 I C 0.412 176.482 176.117 -0.079 0.000 1.050 202 I CA 0.525 61.766 61.300 -0.098 0.000 1.245 202 I CB 1.104 39.000 38.000 -0.174 0.000 1.405 202 I HN 0.698 nan 8.210 nan 0.000 0.478 203 S N 4.597 120.255 115.700 -0.070 0.000 2.501 203 S HA 0.423 4.889 4.470 -0.006 0.000 0.301 203 S C 0.784 175.346 174.600 -0.063 0.000 1.096 203 S CA -0.702 57.451 58.200 -0.079 0.000 1.063 203 S CB 1.850 64.947 63.200 -0.173 0.000 1.042 203 S HN 0.354 nan 8.310 nan 0.000 0.494 204 V N 4.420 124.347 119.914 0.022 0.000 2.379 204 V HA -0.023 4.093 4.120 -0.006 0.000 0.243 204 V C 2.392 178.450 176.094 -0.061 0.000 1.035 204 V CA 1.851 64.172 62.300 0.035 0.000 1.035 204 V CB -0.757 31.187 31.823 0.202 0.000 0.673 204 V HN 0.887 nan 8.190 nan 0.000 0.457 205 S N 0.710 116.346 115.700 -0.106 0.000 2.447 205 S HA -0.064 4.403 4.470 -0.006 0.000 0.233 205 S C 2.109 176.485 174.600 -0.373 0.000 1.006 205 S CA 1.095 59.180 58.200 -0.192 0.000 0.957 205 S CB -0.371 62.779 63.200 -0.083 0.000 0.773 205 S HN 0.610 nan 8.310 nan 0.000 0.507 206 A N 2.382 124.858 122.820 -0.573 0.000 2.125 206 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 206 A C 1.862 179.445 177.584 -0.001 0.000 1.156 206 A CA 0.924 52.807 52.037 -0.256 0.000 0.671 206 A CB -0.514 18.364 19.000 -0.203 0.000 0.794 206 A HN 0.459 nan 8.150 nan 0.000 0.459 207 N N -0.060 118.637 118.700 -0.006 0.000 2.205 207 N HA -0.133 4.604 4.740 -0.006 0.000 0.186 207 N C 1.230 176.859 175.510 0.199 0.000 1.015 207 N CA 1.567 54.662 53.050 0.075 0.000 0.862 207 N CB -0.078 38.410 38.487 0.002 0.000 0.986 207 N HN 0.422 nan 8.380 nan 0.000 0.429 208 I N -0.592 120.090 120.570 0.186 0.000 3.445 208 I HA 0.120 4.286 4.170 -0.006 0.000 0.288 208 I C 0.845 177.226 176.117 0.440 0.000 1.198 208 I CA 0.422 61.871 61.300 0.249 0.000 1.417 208 I CB -0.556 37.533 38.000 0.148 0.000 1.205 208 I HN -0.174 nan 8.210 nan 0.000 0.448 209 A N 2.568 125.627 122.820 0.399 0.000 3.248 209 A HA 0.468 4.785 4.320 -0.006 0.000 0.315 209 A C -1.610 176.169 177.584 0.325 0.000 0.974 209 A CA -0.894 51.372 52.037 0.382 0.000 0.939 209 A CB -0.189 19.019 19.000 0.345 0.000 1.061 209 A HN 0.019 nan 8.150 nan 0.000 0.481 210 P HA -0.181 nan 4.420 nan 0.000 0.218 210 P C 1.574 178.890 177.300 0.027 0.000 1.149 210 P CA 1.910 65.060 63.100 0.084 0.000 0.817 210 P CB 0.280 31.962 31.700 -0.030 0.000 0.785 211 A N 0.124 122.933 122.820 -0.019 0.000 1.873 211 A HA -0.096 4.220 4.320 -0.006 0.000 0.215 211 A C 2.449 180.008 177.584 -0.042 0.000 1.186 211 A CA 1.201 53.209 52.037 -0.049 0.000 0.616 211 A CB -1.568 17.392 19.000 -0.067 0.000 0.823 211 A HN 0.099 nan 8.150 nan 0.000 0.442 212 L N -2.076 119.112 121.223 -0.059 0.000 2.046 212 L HA -0.204 4.133 4.340 -0.006 0.000 0.208 212 L C 2.594 179.389 176.870 -0.124 0.000 1.077 212 L CA 1.411 56.180 54.840 -0.119 0.000 0.747 212 L CB -0.577 41.364 42.059 -0.196 0.000 0.896 212 L HN 0.472 nan 8.230 nan 0.000 0.432 213 Y N -0.003 120.290 120.300 -0.012 0.000 2.224 213 Y HA -0.180 4.367 4.550 -0.005 0.000 0.289 213 Y C 2.540 178.441 175.900 0.001 0.000 1.146 213 Y CA 1.463 59.569 58.100 0.010 0.000 1.182 213 Y CB -0.928 37.548 38.460 0.028 0.000 0.983 213 Y HN 0.130 nan 8.280 nan 0.000 0.524 214 G N -0.823 108.029 108.800 0.086 0.000 2.418 214 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.217 214 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.217 214 G C 1.456 176.405 174.900 0.082 0.000 1.158 214 G CA 0.859 45.966 45.100 0.011 0.000 0.771 214 G HN 0.384 nan 8.290 nan 0.000 0.545 215 Q N -0.818 118.994 119.800 0.021 0.000 2.119 215 Q HA 0.059 4.396 4.340 -0.006 0.000 0.201 215 Q C 2.463 178.459 176.000 -0.007 0.000 0.972 215 Q CA 1.150 56.954 55.803 0.003 0.000 0.847 215 Q CB -0.205 28.512 28.738 -0.034 0.000 0.903 215 Q HN 0.539 nan 8.270 nan 0.000 0.433 216 M N 0.128 119.718 119.600 -0.016 0.000 2.086 216 M HA -0.234 4.243 4.480 -0.006 0.000 0.261 216 M C 1.915 178.216 176.300 0.003 0.000 1.067 216 M CA 1.423 56.710 55.300 -0.021 0.000 1.116 216 M CB 0.118 32.698 32.600 -0.033 0.000 1.348 216 M HN 0.122 nan 8.290 nan 0.000 0.407 217 Q N -0.402 119.443 119.800 0.074 0.000 2.050 217 Q HA -0.149 4.187 4.340 -0.006 0.000 0.202 217 Q C 1.977 177.993 176.000 0.027 0.000 0.980 217 Q CA 2.258 58.112 55.803 0.086 0.000 0.840 217 Q CB -0.893 27.955 28.738 0.182 0.000 0.898 217 Q HN 0.556 nan 8.270 nan 0.000 0.424 218 T N 1.512 116.099 114.554 0.055 0.000 2.665 218 T HA -0.184 4.162 4.350 -0.006 0.000 0.268 218 T C 1.858 176.517 174.700 -0.067 0.000 1.035 218 T CA 1.686 63.789 62.100 0.006 0.000 1.151 218 T CB -0.339 68.553 68.868 0.041 0.000 0.862 218 T HN 0.447 nan 8.240 nan 0.000 0.438 219 A N 1.676 124.442 122.820 -0.090 0.000 1.908 219 A HA -0.179 4.137 4.320 -0.006 0.000 0.218 219 A C 2.650 180.042 177.584 -0.319 0.000 1.181 219 A CA 2.574 54.515 52.037 -0.159 0.000 0.627 219 A CB -1.397 17.519 19.000 -0.140 0.000 0.818 219 A HN 0.669 nan 8.150 nan 0.000 0.445 220 T N -2.289 112.026 114.554 -0.397 0.000 2.788 220 T HA -0.087 4.260 4.350 -0.006 0.000 0.268 220 T C 1.590 176.049 174.700 -0.401 0.000 1.044 220 T CA 1.559 63.209 62.100 -0.751 0.000 1.139 220 T CB -0.413 68.157 68.868 -0.496 0.000 0.867 220 T HN 0.100 nan 8.240 nan 0.000 0.454 221 L N 1.188 122.307 121.223 -0.173 0.000 2.217 221 L HA 0.146 4.483 4.340 -0.006 0.000 0.211 221 L C 2.824 179.655 176.870 -0.065 0.000 1.107 221 L CA 1.370 56.167 54.840 -0.072 0.000 0.783 221 L CB -0.822 41.210 42.059 -0.045 0.000 0.919 221 L HN 0.371 nan 8.230 nan 0.000 0.442 222 Q N -0.765 118.977 119.800 -0.097 0.000 2.435 222 Q HA 0.065 4.401 4.340 -0.006 0.000 0.207 222 Q C 1.476 177.448 176.000 -0.047 0.000 0.956 222 Q CA 0.692 56.456 55.803 -0.064 0.000 0.917 222 Q CB 0.050 28.747 28.738 -0.068 0.000 0.997 222 Q HN 0.590 nan 8.270 nan 0.000 0.497 223 G N 1.682 110.432 108.800 -0.085 0.000 2.157 223 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.248 223 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.248 223 G C -0.134 174.789 174.900 0.039 0.000 0.979 223 G CA 0.263 45.388 45.100 0.042 0.000 0.650 223 G HN 0.350 nan 8.290 nan 0.000 0.529 224 D N -0.001 120.325 120.400 -0.123 0.000 2.563 224 D HA 0.481 5.117 4.640 -0.006 0.000 0.222 224 D C 1.161 177.378 176.300 -0.137 0.000 1.145 224 D CA -0.880 53.083 54.000 -0.063 0.000 1.001 224 D CB -0.597 40.168 40.800 -0.059 0.000 1.049 224 D HN 0.166 nan 8.370 nan 0.000 0.515 225 F N 1.212 121.160 119.950 -0.004 0.000 2.502 225 F HA 0.007 4.530 4.527 -0.006 0.000 0.298 225 F C 2.319 178.113 175.800 -0.010 0.000 1.111 225 F CA 0.230 58.225 58.000 -0.008 0.000 1.445 225 F CB 0.250 39.241 39.000 -0.016 0.000 1.081 225 F HN 0.167 nan 8.300 nan 0.000 0.558 226 R N 0.288 120.867 120.500 0.131 0.000 2.066 226 R HA -0.146 4.191 4.340 -0.006 0.000 0.232 226 R C 2.095 178.416 176.300 0.035 0.000 1.131 226 R CA 1.406 57.550 56.100 0.073 0.000 0.955 226 R CB -0.872 29.460 30.300 0.053 0.000 0.851 226 R HN 0.247 nan 8.270 nan 0.000 0.432 227 E N 1.062 121.266 120.200 0.007 0.000 2.077 227 E HA -0.106 4.240 4.350 -0.006 0.000 0.193 227 E C 1.816 178.402 176.600 -0.023 0.000 0.989 227 E CA 1.569 57.960 56.400 -0.015 0.000 0.800 227 E CB -0.215 29.466 29.700 -0.032 0.000 0.746 227 E HN 0.274 nan 8.360 nan 0.000 0.452 228 A N 0.431 123.222 122.820 -0.049 0.000 1.908 228 A HA -0.169 4.148 4.320 -0.006 0.000 0.218 228 A C 2.219 179.820 177.584 0.028 0.000 1.181 228 A CA 1.642 53.651 52.037 -0.047 0.000 0.627 228 A CB -0.855 18.065 19.000 -0.133 0.000 0.818 228 A HN 0.396 nan 8.150 nan 0.000 0.445 229 L N -0.318 120.936 121.223 0.051 0.000 2.093 229 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 229 L C 2.481 179.407 176.870 0.093 0.000 1.085 229 L CA 1.677 56.560 54.840 0.072 0.000 0.755 229 L CB -0.472 41.617 42.059 0.050 0.000 0.904 229 L HN 0.330 nan 8.230 nan 0.000 0.435 230 R N -0.649 119.881 120.500 0.049 0.000 2.096 230 R HA -0.127 4.209 4.340 -0.006 0.000 0.235 230 R C 2.217 178.525 176.300 0.013 0.000 1.127 230 R CA 1.836 57.955 56.100 0.030 0.000 0.968 230 R CB -0.480 29.826 30.300 0.010 0.000 0.861 230 R HN 0.408 nan 8.270 nan 0.000 0.440 231 I N -0.871 119.698 120.570 -0.001 0.000 2.286 231 I HA -0.245 3.921 4.170 -0.006 0.000 0.245 231 I C 2.441 178.521 176.117 -0.061 0.000 1.104 231 I CA 1.300 62.568 61.300 -0.054 0.000 1.397 231 I CB -0.401 37.549 38.000 -0.083 0.000 1.072 231 I HN 0.210 nan 8.210 nan 0.000 0.417 232 H N 1.415 120.432 119.070 -0.087 0.000 2.353 232 H HA -0.239 4.314 4.556 -0.006 0.000 0.298 232 H C 1.718 177.022 175.328 -0.039 0.000 1.103 232 H CA 2.241 58.250 56.048 -0.065 0.000 1.293 232 H CB -0.044 29.710 29.762 -0.014 0.000 1.372 232 H HN 0.239 nan 8.280 nan 0.000 0.501 233 D N -0.026 120.399 120.400 0.041 0.000 2.178 233 D HA -0.125 4.511 4.640 -0.006 0.000 0.202 233 D C 2.199 178.461 176.300 -0.063 0.000 0.974 233 D CA 0.832 54.831 54.000 -0.002 0.000 0.841 233 D CB -0.342 40.494 40.800 0.060 0.000 0.953 233 D HN 0.349 nan 8.370 nan 0.000 0.478 234 L N 0.220 121.401 121.223 -0.071 0.000 2.141 234 L HA -0.030 4.307 4.340 -0.006 0.000 0.209 234 L C 1.851 178.664 176.870 -0.095 0.000 1.094 234 L CA 1.300 56.094 54.840 -0.077 0.000 0.763 234 L CB -0.187 41.820 42.059 -0.086 0.000 0.908 234 L HN -0.006 nan 8.230 nan 0.000 0.437 235 L N -1.197 119.932 121.223 -0.156 0.000 2.558 235 L HA 0.125 4.462 4.340 -0.006 0.000 0.225 235 L C 2.421 179.253 176.870 -0.062 0.000 1.128 235 L CA 0.426 55.186 54.840 -0.132 0.000 0.868 235 L CB -0.668 41.209 42.059 -0.303 0.000 1.006 235 L HN 0.264 nan 8.230 nan 0.000 0.454 236 A N 1.421 124.157 122.820 -0.140 0.000 1.865 236 A HA -0.111 4.206 4.320 -0.006 0.000 0.217 236 A C -0.075 177.534 177.584 0.041 0.000 1.191 236 A CA 1.573 53.548 52.037 -0.105 0.000 0.623 236 A CB -1.661 17.261 19.000 -0.129 0.000 0.826 236 A HN 0.249 nan 8.150 nan 0.000 0.444 237 P HA -0.144 nan 4.420 nan 0.000 0.216 237 P C 1.650 179.006 177.300 0.093 0.000 1.150 237 P CA 0.919 64.056 63.100 0.061 0.000 0.837 237 P CB -0.088 31.638 31.700 0.042 0.000 0.786 238 L N -0.964 120.325 121.223 0.109 0.000 2.017 238 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 238 L C 2.474 179.463 176.870 0.198 0.000 1.073 238 L CA 2.030 56.958 54.840 0.148 0.000 0.745 238 L CB -1.482 40.684 42.059 0.178 0.000 0.894 238 L HN -0.009 nan 8.230 nan 0.000 0.432 239 H N -0.749 118.429 119.070 0.180 0.000 2.319 239 H HA -0.199 4.354 4.556 -0.006 0.000 0.299 239 H C 2.229 177.726 175.328 0.282 0.000 1.092 239 H CA 2.126 58.335 56.048 0.269 0.000 1.302 239 H CB -0.077 29.813 29.762 0.213 0.000 1.373 239 H HN 0.461 nan 8.280 nan 0.000 0.497 240 E N 0.545 120.857 120.200 0.187 0.000 2.058 240 E HA -0.193 4.154 4.350 -0.006 0.000 0.194 240 E C 2.304 178.942 176.600 0.064 0.000 0.997 240 E CA 1.265 57.734 56.400 0.116 0.000 0.801 240 E CB -0.425 29.345 29.700 0.117 0.000 0.746 240 E HN 0.606 nan 8.360 nan 0.000 0.450 241 A N 1.075 123.930 122.820 0.058 0.000 1.930 241 A HA -0.073 4.244 4.320 -0.006 0.000 0.217 241 A C 2.424 179.994 177.584 -0.023 0.000 1.175 241 A CA 0.932 52.986 52.037 0.028 0.000 0.627 241 A CB -0.564 18.462 19.000 0.043 0.000 0.815 241 A HN 0.309 nan 8.150 nan 0.000 0.443 242 L N -2.314 118.874 121.223 -0.059 0.000 2.376 242 L HA -0.023 4.313 4.340 -0.006 0.000 0.219 242 L C 1.238 177.800 176.870 -0.513 0.000 1.133 242 L CA 0.793 55.483 54.840 -0.250 0.000 0.816 242 L CB -0.222 41.666 42.059 -0.285 0.000 0.933 242 L HN 0.402 nan 8.230 nan 0.000 0.449 243 F N -1.653 118.194 119.950 -0.172 0.000 2.688 243 F HA 0.200 4.723 4.527 -0.006 0.000 0.310 243 F C 2.180 177.927 175.800 -0.088 0.000 1.098 243 F CA -0.266 57.639 58.000 -0.157 0.000 1.228 243 F CB -0.024 38.813 39.000 -0.271 0.000 1.042 243 F HN -0.179 nan 8.300 nan 0.000 0.557 244 R N 1.068 121.594 120.500 0.044 0.000 2.083 244 R HA -0.074 4.263 4.340 -0.006 0.000 0.237 244 R C 0.226 176.537 176.300 0.017 0.000 1.137 244 R CA 1.371 57.490 56.100 0.033 0.000 0.951 244 R CB 0.071 30.377 30.300 0.010 0.000 0.851 244 R HN 0.271 nan 8.270 nan 0.000 0.434 245 E N 0.022 120.213 120.200 -0.015 0.000 2.232 245 E HA 0.279 4.625 4.350 -0.006 0.000 0.265 245 E C -2.469 174.118 176.600 -0.023 0.000 1.001 245 E CA -2.419 53.968 56.400 -0.022 0.000 0.870 245 E CB 1.185 30.857 29.700 -0.046 0.000 1.175 245 E HN 0.069 nan 8.360 nan 0.000 0.407 246 P HA -0.050 nan 4.420 nan 0.000 0.262 246 P C -0.482 176.791 177.300 -0.045 0.000 1.199 246 P CA 0.334 63.433 63.100 -0.003 0.000 0.763 246 P CB 0.496 32.195 31.700 -0.002 0.000 0.790 247 S N 4.634 120.296 115.700 -0.063 0.000 2.568 247 S HA 0.134 4.600 4.470 -0.006 0.000 0.282 247 S C -1.269 173.292 174.600 -0.065 0.000 1.338 247 S CA -0.941 57.167 58.200 -0.154 0.000 1.045 247 S CB -0.186 62.867 63.200 -0.245 0.000 0.873 247 S HN 0.362 nan 8.310 nan 0.000 0.516 248 P HA 0.281 nan 4.420 nan 0.000 0.254 248 P C 0.679 177.923 177.300 -0.094 0.000 1.494 248 P CA -0.040 62.992 63.100 -0.113 0.000 0.961 248 P CB -0.141 31.516 31.700 -0.072 0.000 1.493 249 A N 1.104 123.878 122.820 -0.078 0.000 1.892 249 A HA -0.125 4.192 4.320 -0.006 0.000 0.218 249 A C 2.387 179.944 177.584 -0.045 0.000 1.188 249 A CA 2.243 54.251 52.037 -0.049 0.000 0.631 249 A CB -1.791 17.177 19.000 -0.054 0.000 0.822 249 A HN 0.317 nan 8.150 nan 0.000 0.447 250 G N -0.786 107.951 108.800 -0.104 0.000 2.433 250 G HA2 0.016 3.972 3.960 -0.006 0.000 0.216 250 G HA3 0.016 3.972 3.960 -0.006 0.000 0.216 250 G C 1.792 176.658 174.900 -0.057 0.000 1.186 250 G CA 1.546 46.597 45.100 -0.082 0.000 0.779 250 G HN 0.866 nan 8.290 nan 0.000 0.543 251 A N 0.580 123.316 122.820 -0.140 0.000 1.933 251 A HA -0.027 4.289 4.320 -0.006 0.000 0.218 251 A C 2.241 179.775 177.584 -0.084 0.000 1.175 251 A CA 2.360 54.327 52.037 -0.117 0.000 0.628 251 A CB -0.376 18.535 19.000 -0.150 0.000 0.814 251 A HN 0.351 nan 8.150 nan 0.000 0.444 252 K N -1.402 118.961 120.400 -0.060 0.000 2.057 252 K HA -0.144 4.172 4.320 -0.006 0.000 0.206 252 K C 1.796 178.380 176.600 -0.027 0.000 1.050 252 K CA 1.636 57.894 56.287 -0.049 0.000 0.935 252 K CB -0.572 31.920 32.500 -0.013 0.000 0.715 252 K HN 0.540 nan 8.250 nan 0.000 0.439 253 Y N 0.331 120.576 120.300 -0.091 0.000 2.145 253 Y HA -0.146 4.400 4.550 -0.006 0.000 0.286 253 Y C 1.889 177.731 175.900 -0.097 0.000 1.145 253 Y CA 1.660 59.709 58.100 -0.084 0.000 1.148 253 Y CB -0.659 37.758 38.460 -0.071 0.000 0.981 253 Y HN 0.100 nan 8.280 nan 0.000 0.507 254 A N 0.586 123.308 122.820 -0.164 0.000 1.908 254 A HA -0.156 4.161 4.320 -0.006 0.000 0.218 254 A C 2.431 179.832 177.584 -0.305 0.000 1.181 254 A CA 2.071 53.965 52.037 -0.238 0.000 0.627 254 A CB -1.539 17.414 19.000 -0.079 0.000 0.818 254 A HN 0.616 nan 8.150 nan 0.000 0.445 255 A N 0.221 122.886 122.820 -0.259 0.000 1.972 255 A HA -0.080 4.236 4.320 -0.006 0.000 0.219 255 A C 2.492 179.864 177.584 -0.354 0.000 1.169 255 A CA 2.254 54.100 52.037 -0.318 0.000 0.635 255 A CB -0.926 17.919 19.000 -0.260 0.000 0.810 255 A HN 1.047 nan 8.150 nan 0.000 0.446 256 S N 0.091 115.594 115.700 -0.328 0.000 2.382 256 S HA -0.087 4.379 4.470 -0.006 0.000 0.228 256 S C 1.839 176.226 174.600 -0.355 0.000 1.027 256 S CA 1.379 59.393 58.200 -0.309 0.000 0.991 256 S CB -0.707 62.345 63.200 -0.246 0.000 0.823 256 S HN 0.470 nan 8.310 nan 0.000 0.469 257 L N 0.458 121.406 121.223 -0.458 0.000 2.201 257 L HA 0.097 4.433 4.340 -0.006 0.000 0.212 257 L C 2.121 178.788 176.870 -0.339 0.000 1.105 257 L CA 0.865 55.469 54.840 -0.392 0.000 0.775 257 L CB -0.508 41.299 42.059 -0.420 0.000 0.913 257 L HN 0.341 nan 8.230 nan 0.000 0.440 258 L N -0.374 120.605 121.223 -0.406 0.000 2.599 258 L HA 0.137 4.473 4.340 -0.006 0.000 0.230 258 L C 1.407 178.028 176.870 -0.415 0.000 1.141 258 L CA 0.487 55.046 54.840 -0.469 0.000 0.877 258 L CB -0.409 41.256 42.059 -0.657 0.000 1.009 258 L HN 0.461 nan 8.230 nan 0.000 0.447 259 G N 0.139 108.737 108.800 -0.337 0.000 2.136 259 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.242 259 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.242 259 G C 0.660 175.387 174.900 -0.288 0.000 0.989 259 G CA 0.313 45.255 45.100 -0.263 0.000 0.682 259 G HN 0.348 nan 8.290 nan 0.000 0.522 260 L N -0.770 120.233 121.223 -0.366 0.000 2.463 260 L HA 0.344 4.680 4.340 -0.006 0.000 0.219 260 L C 1.619 178.339 176.870 -0.250 0.000 1.088 260 L CA 0.921 55.538 54.840 -0.371 0.000 0.849 260 L CB 0.068 41.797 42.059 -0.550 0.000 1.012 260 L HN 0.828 nan 8.230 nan 0.000 0.468 261 C N -4.355 114.814 119.300 -0.219 0.000 3.216 261 C HA 0.410 4.867 4.460 -0.006 0.000 0.346 261 C C -0.831 174.082 174.990 -0.130 0.000 1.384 261 C CA -1.551 57.371 59.018 -0.160 0.000 1.208 261 C CB 0.742 28.382 27.740 -0.167 0.000 1.483 261 C HN 0.026 nan 8.230 nan 0.000 0.453 262 N N 1.277 119.929 118.700 -0.081 0.000 2.467 262 N HA 0.262 4.999 4.740 -0.006 0.000 0.262 262 N C 1.061 176.556 175.510 -0.026 0.000 1.234 262 N CA 0.216 53.241 53.050 -0.042 0.000 0.952 262 N CB 0.672 39.159 38.487 0.000 0.000 1.158 262 N HN 0.938 nan 8.380 nan 0.000 0.463 263 E N -0.639 119.569 120.200 0.013 0.000 2.427 263 E HA -0.095 4.251 4.350 -0.006 0.000 0.196 263 E C 0.028 176.674 176.600 0.078 0.000 1.028 263 E CA 0.233 56.671 56.400 0.062 0.000 0.864 263 E CB 0.160 29.966 29.700 0.177 0.000 0.813 263 E HN 0.609 nan 8.360 nan 0.000 0.514 264 E N 0.755 121.007 120.200 0.086 0.000 2.452 264 E HA 0.019 4.366 4.350 -0.006 0.000 0.261 264 E C -1.078 175.644 176.600 0.204 0.000 0.987 264 E CA -0.284 56.183 56.400 0.111 0.000 0.926 264 E CB 0.571 30.336 29.700 0.108 0.000 0.934 264 E HN 0.253 nan 8.360 nan 0.000 0.452 265 C N 3.653 123.031 119.300 0.130 0.000 2.719 265 C HA 0.528 4.984 4.460 -0.006 0.000 0.327 265 C C -0.093 174.874 174.990 -0.039 0.000 1.238 265 C CA -0.815 58.300 59.018 0.162 0.000 1.727 265 C CB 1.381 29.181 27.740 0.100 0.000 2.256 265 C HN 0.796 nan 8.230 nan 0.000 0.489 266 R N 0.836 121.255 120.500 -0.135 0.000 2.410 266 R HA 0.486 4.823 4.340 -0.006 0.000 0.288 266 R C -0.648 175.584 176.300 -0.113 0.000 1.051 266 R CA -0.374 55.581 56.100 -0.242 0.000 1.021 266 R CB 0.477 30.556 30.300 -0.368 0.000 1.032 266 R HN 0.564 nan 8.270 nan 0.000 0.481 267 L N 4.539 125.698 121.223 -0.107 0.000 2.543 267 L HA -0.014 4.323 4.340 -0.006 0.000 0.285 267 L C -0.994 175.838 176.870 -0.063 0.000 1.236 267 L CA -0.683 54.114 54.840 -0.072 0.000 0.871 267 L CB 0.296 42.314 42.059 -0.068 0.000 1.121 267 L HN 0.506 nan 8.230 nan 0.000 0.501 268 P HA 0.104 nan 4.420 nan 0.000 0.257 268 P C -0.017 177.261 177.300 -0.037 0.000 1.325 268 P CA 0.066 63.140 63.100 -0.043 0.000 0.850 268 P CB 0.202 31.877 31.700 -0.041 0.000 1.324 269 I N 1.905 122.455 120.570 -0.033 0.000 2.496 269 I HA 0.084 4.250 4.170 -0.006 0.000 0.285 269 I C 1.036 177.135 176.117 -0.031 0.000 1.080 269 I CA -0.679 60.605 61.300 -0.026 0.000 1.404 269 I CB 0.946 38.940 38.000 -0.010 0.000 1.403 269 I HN -0.173 nan 8.210 nan 0.000 0.539 270 V N 4.773 124.668 119.914 -0.032 0.000 3.046 270 V HA 0.698 4.814 4.120 -0.006 0.000 0.316 270 V C -2.586 173.484 176.094 -0.040 0.000 1.104 270 V CA -2.309 59.969 62.300 -0.036 0.000 1.006 270 V CB 1.238 33.039 31.823 -0.037 0.000 1.058 270 V HN 0.541 nan 8.190 nan 0.000 0.440 271 P HA 0.288 nan 4.420 nan 0.000 0.266 271 P C -0.255 176.995 177.300 -0.084 0.000 1.195 271 P CA -0.087 62.979 63.100 -0.058 0.000 0.768 271 P CB 0.262 31.930 31.700 -0.054 0.000 0.838 272 L N 1.188 122.335 121.223 -0.127 0.000 2.473 272 L HA 0.101 4.437 4.340 -0.006 0.000 0.268 272 L C 1.250 178.026 176.870 -0.156 0.000 1.215 272 L CA -0.192 54.552 54.840 -0.160 0.000 0.823 272 L CB 0.100 42.000 42.059 -0.265 0.000 1.099 272 L HN 0.519 nan 8.230 nan 0.000 0.483 273 S N 0.533 116.156 115.700 -0.127 0.000 2.589 273 S HA 0.061 4.527 4.470 -0.006 0.000 0.265 273 S C 0.852 175.369 174.600 -0.140 0.000 1.342 273 S CA -0.685 57.450 58.200 -0.108 0.000 1.005 273 S CB 1.108 64.263 63.200 -0.075 0.000 0.909 273 S HN 0.577 nan 8.310 nan 0.000 0.555 274 E N 0.616 120.751 120.200 -0.107 0.000 2.153 274 E HA -0.161 4.185 4.350 -0.006 0.000 0.194 274 E C 1.954 178.501 176.600 -0.088 0.000 0.988 274 E CA 1.252 57.590 56.400 -0.104 0.000 0.811 274 E CB -0.411 29.250 29.700 -0.066 0.000 0.746 274 E HN 0.826 nan 8.360 nan 0.000 0.466 275 Q N 0.479 120.239 119.800 -0.067 0.000 2.046 275 Q HA -0.083 4.254 4.340 -0.006 0.000 0.200 275 Q C 2.005 177.972 176.000 -0.054 0.000 0.975 275 Q CA 2.088 57.863 55.803 -0.047 0.000 0.836 275 Q CB -0.448 28.270 28.738 -0.032 0.000 0.896 275 Q HN 0.175 nan 8.270 nan 0.000 0.428 276 T N 0.625 115.131 114.554 -0.080 0.000 2.746 276 T HA -0.117 4.229 4.350 -0.006 0.000 0.267 276 T C 1.556 176.188 174.700 -0.112 0.000 1.039 276 T CA 1.504 63.554 62.100 -0.083 0.000 1.142 276 T CB -0.140 68.670 68.868 -0.097 0.000 0.866 276 T HN 0.314 nan 8.240 nan 0.000 0.444 277 K N 1.014 121.272 120.400 -0.237 0.000 2.032 277 K HA -0.089 4.227 4.320 -0.006 0.000 0.209 277 K C 2.780 179.373 176.600 -0.011 0.000 1.048 277 K CA 1.445 57.519 56.287 -0.357 0.000 0.927 277 K CB -0.354 31.781 32.500 -0.609 0.000 0.712 277 K HN 0.199 nan 8.250 nan 0.000 0.441 278 S N 1.141 116.828 115.700 -0.021 0.000 2.368 278 S HA -0.179 4.287 4.470 -0.006 0.000 0.225 278 S C 1.483 176.110 174.600 0.046 0.000 1.030 278 S CA 1.679 59.895 58.200 0.027 0.000 0.999 278 S CB -0.260 62.943 63.200 0.005 0.000 0.844 278 S HN 0.188 nan 8.310 nan 0.000 0.459 279 D N 1.127 121.545 120.400 0.030 0.000 2.117 279 D HA -0.024 4.612 4.640 -0.006 0.000 0.197 279 D C 1.908 178.248 176.300 0.065 0.000 0.987 279 D CA 1.124 55.148 54.000 0.039 0.000 0.829 279 D CB -0.407 40.408 40.800 0.025 0.000 0.961 279 D HN 0.463 nan 8.370 nan 0.000 0.460 280 I N 0.745 121.371 120.570 0.094 0.000 2.226 280 I HA -0.245 3.921 4.170 -0.006 0.000 0.245 280 I C 2.449 178.642 176.117 0.125 0.000 1.100 280 I CA 0.972 62.351 61.300 0.131 0.000 1.374 280 I CB -0.160 37.970 38.000 0.217 0.000 1.057 280 I HN -0.042 nan 8.210 nan 0.000 0.413 281 K N 1.019 121.513 120.400 0.156 0.000 2.063 281 K HA -0.218 4.098 4.320 -0.006 0.000 0.208 281 K C 1.943 178.582 176.600 0.064 0.000 1.048 281 K CA 1.714 58.059 56.287 0.097 0.000 0.928 281 K CB -0.020 32.550 32.500 0.116 0.000 0.713 281 K HN 0.249 nan 8.250 nan 0.000 0.442 282 N N 0.919 119.657 118.700 0.064 0.000 2.120 282 N HA -0.141 4.596 4.740 -0.006 0.000 0.188 282 N C 1.849 177.392 175.510 0.055 0.000 1.024 282 N CA 1.253 54.334 53.050 0.050 0.000 0.852 282 N CB -0.204 38.308 38.487 0.042 0.000 1.003 282 N HN 0.243 nan 8.380 nan 0.000 0.424 283 I N 0.766 121.374 120.570 0.064 0.000 2.226 283 I HA -0.203 3.963 4.170 -0.006 0.000 0.245 283 I C 1.824 177.997 176.117 0.094 0.000 1.100 283 I CA 0.641 61.983 61.300 0.071 0.000 1.374 283 I CB -0.106 37.939 38.000 0.076 0.000 1.057 283 I HN 0.045 nan 8.210 nan 0.000 0.413 284 I N 0.928 121.560 120.570 0.104 0.000 2.226 284 I HA -0.270 3.896 4.170 -0.006 0.000 0.245 284 I C 2.177 178.393 176.117 0.165 0.000 1.100 284 I CA 1.576 62.968 61.300 0.153 0.000 1.374 284 I CB -1.550 36.480 38.000 0.051 0.000 1.057 284 I HN 0.327 nan 8.210 nan 0.000 0.413 285 N N 0.811 119.567 118.700 0.094 0.000 2.166 285 N HA -0.219 4.517 4.740 -0.006 0.000 0.186 285 N C 1.844 177.399 175.510 0.075 0.000 1.019 285 N CA 1.139 54.236 53.050 0.079 0.000 0.856 285 N CB -0.294 38.222 38.487 0.048 0.000 0.993 285 N HN 0.365 nan 8.380 nan 0.000 0.426 286 E N 0.870 121.106 120.200 0.061 0.000 2.106 286 E HA -0.005 4.341 4.350 -0.006 0.000 0.192 286 E C 1.904 178.516 176.600 0.019 0.000 0.984 286 E CA 0.822 57.243 56.400 0.036 0.000 0.806 286 E CB -0.228 29.489 29.700 0.028 0.000 0.750 286 E HN 0.336 nan 8.360 nan 0.000 0.458 287 L N -1.176 120.067 121.223 0.034 0.000 2.162 287 L HA -0.013 4.323 4.340 -0.006 0.000 0.205 287 L C 0.807 177.586 176.870 -0.151 0.000 1.086 287 L CA 0.668 55.470 54.840 -0.063 0.000 0.778 287 L CB -0.008 42.017 42.059 -0.055 0.000 0.928 287 L HN 0.106 nan 8.230 nan 0.000 0.446 288 Y N 0.180 120.483 120.300 0.005 0.000 2.764 288 Y HA 0.434 4.981 4.550 -0.006 0.000 0.350 288 Y C 0.760 176.661 175.900 0.002 0.000 0.982 288 Y CA -0.373 57.729 58.100 0.004 0.000 1.431 288 Y CB -0.056 38.409 38.460 0.009 0.000 1.326 288 Y HN -0.011 nan 8.280 nan 0.000 0.550 289 R N 0.000 120.557 120.500 0.094 0.000 2.786 289 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 289 R CA 0.000 56.112 56.100 0.020 0.000 0.921 289 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535