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 3gdu_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN XXXXXXXEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN PGNXGGALVN SLGELMGINT LSFDKSNDGE TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRDGRVIRG YIGIGGREXX XXXXXXXXXX XXQGIVVNEV DATA SEQUENCE SPDGPAANAG IQVNDLIISV DNKPAISALE TMAQVAEIRP GSVIPVVVMR DATA SEQUENCE DDKQLTLQVT IQEYPA 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.296 176.300 -0.006 0.000 2.045 38 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 38 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 39 S N -0.272 115.424 115.700 -0.007 0.000 2.527 39 S HA -0.115 4.342 4.470 -0.021 0.000 0.222 39 S C 1.741 176.336 174.600 -0.009 0.000 0.985 39 S CA 1.055 59.250 58.200 -0.008 0.000 0.921 39 S CB 0.160 63.355 63.200 -0.008 0.000 0.772 39 S HN 0.460 nan 8.310 nan 0.000 0.529 40 T N 0.699 115.248 114.554 -0.008 0.000 3.025 40 T HA -0.101 4.237 4.350 -0.021 0.000 0.270 40 T C 1.051 175.746 174.700 -0.008 0.000 1.126 40 T CA 1.539 63.634 62.100 -0.007 0.000 1.105 40 T CB -0.588 68.277 68.868 -0.006 0.000 0.884 40 T HN 0.406 nan 8.240 nan 0.000 0.522 41 D N 0.037 120.432 120.400 -0.009 0.000 2.398 41 D HA 0.214 4.842 4.640 -0.021 0.000 0.210 41 D C 0.454 176.747 176.300 -0.011 0.000 1.094 41 D CA -0.069 53.925 54.000 -0.009 0.000 0.839 41 D CB 0.428 41.224 40.800 -0.008 0.000 0.963 41 D HN 0.600 nan 8.370 nan 0.000 0.506 42 E N -0.894 119.299 120.200 -0.012 0.000 2.254 42 E HA 0.448 4.786 4.350 -0.021 0.000 0.258 42 E C -0.470 176.119 176.600 -0.019 0.000 1.033 42 E CA -0.625 55.766 56.400 -0.015 0.000 0.893 42 E CB 1.307 30.998 29.700 -0.015 0.000 1.204 42 E HN -0.127 nan 8.360 nan 0.000 0.425 43 T N 2.544 117.084 114.554 -0.024 0.000 2.770 43 T HA 0.376 4.714 4.350 -0.021 0.000 0.283 43 T C -2.255 172.422 174.700 -0.038 0.000 0.988 43 T CA -1.395 60.687 62.100 -0.030 0.000 0.957 43 T CB 0.914 69.762 68.868 -0.033 0.000 0.930 43 T HN 0.232 nan 8.240 nan 0.000 0.443 44 P HA 0.474 nan 4.420 nan 0.000 0.276 44 P C -0.660 176.595 177.300 -0.075 0.000 1.235 44 P CA -0.627 62.445 63.100 -0.047 0.000 0.772 44 P CB 0.378 32.056 31.700 -0.037 0.000 0.871 45 A N 2.257 125.023 122.820 -0.091 0.000 2.522 45 A HA 0.431 4.739 4.320 -0.021 0.000 0.256 45 A C 0.461 177.924 177.584 -0.203 0.000 1.086 45 A CA 0.389 52.333 52.037 -0.155 0.000 0.763 45 A CB -0.455 18.459 19.000 -0.144 0.000 1.024 45 A HN 0.513 nan 8.150 nan 0.000 0.502 46 S N 1.585 117.109 115.700 -0.294 0.000 2.537 46 S HA 0.579 5.036 4.470 -0.021 0.000 0.270 46 S C -0.757 173.614 174.600 -0.383 0.000 1.142 46 S CA -0.510 57.535 58.200 -0.260 0.000 0.870 46 S CB 0.705 63.841 63.200 -0.106 0.000 1.112 46 S HN 0.528 nan 8.310 nan 0.000 0.466 47 Y N 2.976 123.272 120.300 -0.006 0.000 2.658 47 Y HA 0.362 4.899 4.550 -0.021 0.000 0.276 47 Y C 2.048 177.944 175.900 -0.006 0.000 1.167 47 Y CA -0.303 57.793 58.100 -0.007 0.000 1.230 47 Y CB -0.024 38.432 38.460 -0.008 0.000 1.144 47 Y HN 0.769 nan 8.280 nan 0.000 0.529 48 N N 0.801 119.547 118.700 0.075 0.000 2.205 48 N HA -0.203 4.525 4.740 -0.021 0.000 0.186 48 N C 1.964 177.499 175.510 0.043 0.000 1.015 48 N CA 0.862 53.942 53.050 0.051 0.000 0.862 48 N CB 0.044 38.543 38.487 0.020 0.000 0.986 48 N HN 0.448 nan 8.380 nan 0.000 0.429 49 L N 1.633 122.878 121.223 0.036 0.000 1.990 49 L HA -0.130 4.198 4.340 -0.021 0.000 0.213 49 L C 2.385 179.278 176.870 0.039 0.000 1.072 49 L CA 2.204 57.062 54.840 0.029 0.000 0.755 49 L CB -1.010 41.062 42.059 0.021 0.000 0.889 49 L HN 0.176 nan 8.230 nan 0.000 0.432 50 A N -1.294 121.565 122.820 0.064 0.000 2.019 50 A HA -0.114 4.194 4.320 -0.021 0.000 0.219 50 A C 2.216 179.820 177.584 0.034 0.000 1.164 50 A CA 1.827 53.893 52.037 0.048 0.000 0.644 50 A CB -1.019 18.019 19.000 0.064 0.000 0.805 50 A HN 0.376 nan 8.150 nan 0.000 0.449 51 V N -0.135 119.806 119.914 0.045 0.000 2.379 51 V HA -0.212 3.896 4.120 -0.021 0.000 0.245 51 V C 2.555 178.663 176.094 0.024 0.000 1.044 51 V CA 2.016 64.336 62.300 0.033 0.000 1.036 51 V CB -0.766 31.081 31.823 0.041 0.000 0.664 51 V HN 0.527 nan 8.190 nan 0.000 0.453 52 R N -0.121 120.393 120.500 0.023 0.000 2.115 52 R HA -0.036 4.292 4.340 -0.021 0.000 0.226 52 R C 2.495 178.804 176.300 0.015 0.000 1.100 52 R CA 1.033 57.143 56.100 0.018 0.000 0.980 52 R CB -0.256 30.054 30.300 0.016 0.000 0.875 52 R HN 0.486 nan 8.270 nan 0.000 0.445 53 R N -0.085 120.423 120.500 0.014 0.000 2.093 53 R HA 0.039 4.367 4.340 -0.021 0.000 0.224 53 R C 1.964 178.269 176.300 0.008 0.000 1.101 53 R CA 1.321 57.426 56.100 0.009 0.000 0.979 53 R CB 0.030 30.333 30.300 0.005 0.000 0.877 53 R HN 0.157 nan 8.270 nan 0.000 0.441 54 A N 0.456 123.280 122.820 0.007 0.000 2.055 54 A HA 0.307 4.615 4.320 -0.021 0.000 0.205 54 A C 2.165 179.756 177.584 0.011 0.000 1.235 54 A CA 0.550 52.590 52.037 0.005 0.000 0.822 54 A CB -0.129 18.869 19.000 -0.004 0.000 0.903 54 A HN 0.249 nan 8.150 nan 0.000 0.473 55 A N 1.268 124.096 122.820 0.013 0.000 1.884 55 A HA -0.116 4.191 4.320 -0.021 0.000 0.219 55 A C 0.116 177.712 177.584 0.020 0.000 1.197 55 A CA 2.289 54.336 52.037 0.015 0.000 0.637 55 A CB -1.858 17.152 19.000 0.017 0.000 0.827 55 A HN 0.417 nan 8.150 nan 0.000 0.450 56 P HA -0.125 nan 4.420 nan 0.000 0.217 56 P C 1.493 178.814 177.300 0.035 0.000 1.148 56 P CA 1.892 65.010 63.100 0.029 0.000 0.828 56 P CB -0.142 31.575 31.700 0.028 0.000 0.783 57 A N -1.016 121.822 122.820 0.031 0.000 2.119 57 A HA 0.006 4.314 4.320 -0.021 0.000 0.217 57 A C 0.978 178.583 177.584 0.035 0.000 1.153 57 A CA 0.631 52.688 52.037 0.035 0.000 0.692 57 A CB -0.937 18.080 19.000 0.029 0.000 0.799 57 A HN 0.056 nan 8.150 nan 0.000 0.458 58 V N 1.726 121.656 119.914 0.027 0.000 2.432 58 V HA 0.379 4.486 4.120 -0.021 0.000 0.271 58 V C 0.230 176.338 176.094 0.024 0.000 1.046 58 V CA -0.282 62.030 62.300 0.020 0.000 0.945 58 V CB 0.685 32.513 31.823 0.010 0.000 0.992 58 V HN 0.354 nan 8.190 nan 0.000 0.471 59 V N 2.594 122.523 119.914 0.024 0.000 2.994 59 V HA 0.703 4.810 4.120 -0.021 0.000 0.318 59 V C -0.308 175.780 176.094 -0.009 0.000 1.085 59 V CA -1.135 61.185 62.300 0.033 0.000 0.998 59 V CB 2.218 34.081 31.823 0.068 0.000 1.063 59 V HN 0.694 nan 8.190 nan 0.000 0.447 60 N N 1.511 120.206 118.700 -0.009 0.000 2.414 60 N HA 0.503 5.231 4.740 -0.021 0.000 0.256 60 N C -0.630 174.726 175.510 -0.256 0.000 1.029 60 N CA -0.231 52.719 53.050 -0.166 0.000 0.948 60 N CB 1.519 39.920 38.487 -0.143 0.000 1.102 60 N HN 0.654 nan 8.380 nan 0.000 0.496 61 V N 3.525 123.239 119.914 -0.333 0.000 2.383 61 V HA 0.293 4.400 4.120 -0.021 0.000 0.275 61 V C -0.696 175.172 176.094 -0.378 0.000 1.036 61 V CA -0.538 61.632 62.300 -0.216 0.000 0.889 61 V CB -0.236 31.518 31.823 -0.116 0.000 0.985 61 V HN 0.452 nan 8.190 nan 0.000 0.459 62 Y N 3.239 123.538 120.300 -0.000 0.000 2.328 62 Y HA 0.439 4.976 4.550 -0.021 0.000 0.337 62 Y C 0.407 176.307 175.900 0.000 0.000 0.966 62 Y CA -0.849 57.250 58.100 -0.001 0.000 1.136 62 Y CB 1.227 39.687 38.460 -0.001 0.000 1.170 62 Y HN 0.587 nan 8.280 nan 0.000 0.470 63 N N 3.945 122.712 118.700 0.112 0.000 2.426 63 N HA 0.329 5.056 4.740 -0.021 0.000 0.275 63 N C -0.994 174.561 175.510 0.076 0.000 1.019 63 N CA -0.482 52.611 53.050 0.071 0.000 0.941 63 N CB 0.634 39.140 38.487 0.032 0.000 1.123 63 N HN 0.712 nan 8.380 nan 0.000 0.486 64 R N 1.739 122.275 120.500 0.061 0.000 2.562 64 R HA 0.702 5.030 4.340 -0.021 0.000 0.298 64 R C -0.237 176.082 176.300 0.033 0.000 0.961 64 R CA -1.021 55.107 56.100 0.047 0.000 0.881 64 R CB 1.876 32.199 30.300 0.039 0.000 1.159 64 R HN 0.624 nan 8.270 nan 0.000 0.450 65 G N 2.073 110.890 108.800 0.028 0.000 2.696 65 G HA2 0.583 4.531 3.960 -0.021 0.000 0.295 65 G HA3 0.583 4.531 3.960 -0.021 0.000 0.295 65 G C -1.853 173.057 174.900 0.018 0.000 1.398 65 G CA -0.507 44.606 45.100 0.021 0.000 0.920 65 G HN 0.209 nan 8.290 nan 0.000 0.492 66 L N 1.534 122.765 121.223 0.014 0.000 2.362 66 L HA 0.481 4.809 4.340 -0.021 0.000 0.275 66 L C 0.090 176.966 176.870 0.010 0.000 0.998 66 L CA -0.938 53.909 54.840 0.011 0.000 0.820 66 L CB 1.846 43.910 42.059 0.009 0.000 1.270 66 L HN 0.434 nan 8.230 nan 0.000 0.415 76 I N 2.983 123.578 120.570 0.042 0.000 2.576 76 I HA 0.109 4.267 4.170 -0.021 0.000 0.288 76 I C 1.404 177.558 176.117 0.062 0.000 1.126 76 I CA 0.440 61.784 61.300 0.074 0.000 1.362 76 I CB 0.250 38.318 38.000 0.114 0.000 1.419 76 I HN 0.365 nan 8.210 nan 0.000 0.533 77 R N 3.278 123.811 120.500 0.056 0.000 2.173 77 R HA 0.139 4.467 4.340 -0.021 0.000 0.208 77 R C 0.005 176.332 176.300 0.046 0.000 1.035 77 R CA 0.719 56.845 56.100 0.044 0.000 1.004 77 R CB 0.266 30.588 30.300 0.036 0.000 0.917 77 R HN 0.622 nan 8.270 nan 0.000 0.462 78 T N 0.445 115.029 114.554 0.050 0.000 2.802 78 T HA 0.515 4.853 4.350 -0.021 0.000 0.311 78 T C -1.616 173.098 174.700 0.023 0.000 1.405 78 T CA -0.860 61.261 62.100 0.035 0.000 1.016 78 T CB 2.095 70.979 68.868 0.027 0.000 1.352 78 T HN 0.069 nan 8.240 nan 0.000 0.498 79 L N -1.686 119.521 121.223 -0.025 0.000 2.582 79 L HA 1.052 5.380 4.340 -0.021 0.000 0.257 79 L C -0.237 176.540 176.870 -0.156 0.000 0.974 79 L CA -0.424 54.340 54.840 -0.125 0.000 0.851 79 L CB 1.412 43.379 42.059 -0.153 0.000 1.424 79 L HN 0.995 nan 8.230 nan 0.000 0.412 80 G N -0.256 108.405 108.800 -0.231 0.000 2.827 80 G HA2 0.758 4.705 3.960 -0.021 0.000 0.202 80 G HA3 0.758 4.705 3.960 -0.021 0.000 0.202 80 G C -1.461 173.319 174.900 -0.200 0.000 1.185 80 G CA -0.130 44.862 45.100 -0.181 0.000 0.920 80 G HN 0.780 nan 8.290 nan 0.000 0.550 81 S N -1.748 113.869 115.700 -0.138 0.000 2.627 81 S HA 0.870 5.328 4.470 -0.021 0.000 0.283 81 S C -0.275 174.284 174.600 -0.069 0.000 1.127 81 S CA -0.017 58.120 58.200 -0.104 0.000 0.863 81 S CB 1.901 65.056 63.200 -0.074 0.000 1.121 81 S HN 1.415 nan 8.310 nan 0.000 0.479 82 G N -0.049 108.728 108.800 -0.038 0.000 2.672 82 G HA2 0.664 4.612 3.960 -0.021 0.000 0.292 82 G HA3 0.664 4.612 3.960 -0.021 0.000 0.292 82 G C -1.923 172.984 174.900 0.012 0.000 1.375 82 G CA -0.562 44.533 45.100 -0.009 0.000 0.890 82 G HN 0.640 nan 8.290 nan 0.000 0.476 83 V N 1.606 121.536 119.914 0.027 0.000 2.577 83 V HA 0.369 4.476 4.120 -0.021 0.000 0.303 83 V C -0.485 175.639 176.094 0.050 0.000 1.042 83 V CA -0.887 61.435 62.300 0.036 0.000 0.872 83 V CB 1.747 33.593 31.823 0.038 0.000 0.998 83 V HN 0.631 nan 8.190 nan 0.000 0.423 84 I N 6.071 126.671 120.570 0.050 0.000 2.363 84 I HA 0.187 4.345 4.170 -0.021 0.000 0.292 84 I C 0.941 177.095 176.117 0.061 0.000 1.075 84 I CA 0.030 61.364 61.300 0.056 0.000 1.333 84 I CB 1.128 39.157 38.000 0.047 0.000 1.415 84 I HN 0.613 nan 8.210 nan 0.000 0.502 85 M N 3.917 123.564 119.600 0.078 0.000 2.299 85 M HA 0.039 4.506 4.480 -0.021 0.000 0.264 85 M C 0.392 176.736 176.300 0.074 0.000 1.095 85 M CA 1.050 56.395 55.300 0.076 0.000 1.165 85 M CB -0.894 31.753 32.600 0.078 0.000 1.349 85 M HN 0.543 nan 8.290 nan 0.000 0.446 86 D N -0.987 119.471 120.400 0.096 0.000 2.419 86 D HA 0.220 4.848 4.640 -0.021 0.000 0.234 86 D C 0.566 176.909 176.300 0.072 0.000 1.014 86 D CA -0.556 53.499 54.000 0.092 0.000 0.919 86 D CB 0.945 41.822 40.800 0.129 0.000 1.366 86 D HN -0.142 nan 8.370 nan 0.000 0.490 87 Q N 0.130 119.960 119.800 0.050 0.000 2.226 87 Q HA -0.076 4.252 4.340 -0.021 0.000 0.204 87 Q C 1.675 177.672 176.000 -0.004 0.000 0.975 87 Q CA 0.994 56.809 55.803 0.019 0.000 0.866 87 Q CB -0.122 28.625 28.738 0.016 0.000 0.915 87 Q HN 0.540 nan 8.270 nan 0.000 0.440 88 R N -0.849 119.669 120.500 0.030 0.000 2.159 88 R HA -0.126 4.201 4.340 -0.021 0.000 0.237 88 R C 1.206 177.402 176.300 -0.174 0.000 1.131 88 R CA 0.938 57.024 56.100 -0.024 0.000 0.982 88 R CB -0.042 30.327 30.300 0.116 0.000 0.868 88 R HN 0.400 nan 8.270 nan 0.000 0.453 89 G N -1.111 107.609 108.800 -0.132 0.000 2.141 89 G HA2 -0.244 3.704 3.960 -0.021 0.000 0.164 89 G HA3 -0.244 3.704 3.960 -0.021 0.000 0.164 89 G C -0.484 174.283 174.900 -0.222 0.000 1.009 89 G CA -0.691 44.287 45.100 -0.203 0.000 0.677 89 G HN 0.251 nan 8.290 nan 0.000 0.508 90 Y N 0.440 120.723 120.300 -0.027 0.000 2.336 90 Y HA 0.618 5.155 4.550 -0.020 0.000 0.335 90 Y C 1.264 177.162 175.900 -0.003 0.000 1.046 90 Y CA -0.419 57.672 58.100 -0.014 0.000 1.198 90 Y CB 0.710 39.164 38.460 -0.009 0.000 1.182 90 Y HN 0.176 nan 8.280 nan 0.000 0.502 91 I N 4.706 125.366 120.570 0.149 0.000 2.603 91 I HA 0.449 4.606 4.170 -0.021 0.000 0.300 91 I C -0.620 175.547 176.117 0.083 0.000 1.017 91 I CA -0.997 60.358 61.300 0.092 0.000 1.098 91 I CB 2.017 40.052 38.000 0.058 0.000 1.279 91 I HN 0.383 nan 8.210 nan 0.000 0.437 92 I N 3.347 123.953 120.570 0.060 0.000 2.377 92 I HA 0.506 4.664 4.170 -0.021 0.000 0.293 92 I C 0.039 176.168 176.117 0.021 0.000 0.987 92 I CA -0.250 61.076 61.300 0.043 0.000 1.185 92 I CB 1.802 39.830 38.000 0.046 0.000 1.341 92 I HN 0.614 nan 8.210 nan 0.000 0.455 93 T N 3.851 118.407 114.554 0.002 0.000 2.843 93 T HA 0.340 4.678 4.350 -0.021 0.000 0.302 93 T C -0.733 173.933 174.700 -0.057 0.000 1.232 93 T CA -0.804 61.275 62.100 -0.035 0.000 1.009 93 T CB 1.530 70.365 68.868 -0.055 0.000 1.254 93 T HN 0.508 nan 8.240 nan 0.000 0.504 94 N N 2.444 121.072 118.700 -0.120 0.000 2.492 94 N HA 0.149 4.877 4.740 -0.021 0.000 0.260 94 N C 1.041 176.425 175.510 -0.211 0.000 1.215 94 N CA -0.148 52.806 53.050 -0.160 0.000 0.923 94 N CB 1.252 39.567 38.487 -0.287 0.000 1.092 94 N HN 0.695 nan 8.380 nan 0.000 0.448 95 K N 1.728 122.078 120.400 -0.083 0.000 2.057 95 K HA -0.190 4.118 4.320 -0.021 0.000 0.207 95 K C 1.783 178.347 176.600 -0.059 0.000 1.049 95 K CA 1.173 57.432 56.287 -0.046 0.000 0.931 95 K CB -0.092 32.416 32.500 0.012 0.000 0.714 95 K HN 0.676 nan 8.250 nan 0.000 0.440 96 H N -0.603 118.467 119.070 0.000 0.000 2.421 96 H HA -0.067 4.476 4.556 -0.021 0.000 0.298 96 H C 1.879 177.202 175.328 -0.008 0.000 1.087 96 H CA 1.271 57.316 56.048 -0.005 0.000 1.330 96 H CB -0.562 29.195 29.762 -0.009 0.000 1.388 96 H HN 0.033 nan 8.280 nan 0.000 0.526 97 V N 2.170 121.741 119.914 -0.572 0.000 2.343 97 V HA -0.246 3.861 4.120 -0.021 0.000 0.247 97 V C 2.609 178.630 176.094 -0.121 0.000 1.051 97 V CA 2.112 64.221 62.300 -0.317 0.000 1.036 97 V CB -0.530 31.072 31.823 -0.368 0.000 0.654 97 V HN 0.573 nan 8.190 nan 0.000 0.451 98 I N -2.249 118.258 120.570 -0.104 0.000 3.968 98 I HA 0.202 4.360 4.170 -0.021 0.000 0.328 98 I C 0.833 176.942 176.117 -0.014 0.000 1.290 98 I CA -0.103 61.172 61.300 -0.043 0.000 1.163 98 I CB -1.014 36.965 38.000 -0.037 0.000 1.024 98 I HN 0.186 nan 8.210 nan 0.000 0.413 99 N N 2.420 121.116 118.700 -0.007 0.000 2.412 99 N HA -0.115 4.612 4.740 -0.021 0.000 0.254 99 N C -0.448 175.071 175.510 0.015 0.000 1.232 99 N CA 0.438 53.494 53.050 0.011 0.000 0.880 99 N CB 0.097 38.600 38.487 0.027 0.000 1.076 99 N HN 0.228 nan 8.380 nan 0.000 0.458 100 D N 0.415 120.823 120.400 0.014 0.000 2.723 100 D HA -0.178 4.449 4.640 -0.021 0.000 0.236 100 D C -1.019 175.291 176.300 0.017 0.000 1.138 100 D CA 0.841 54.850 54.000 0.015 0.000 0.676 100 D CB -1.183 39.627 40.800 0.017 0.000 1.069 100 D HN 0.580 nan 8.370 nan 0.000 0.430 101 A N 0.496 123.326 122.820 0.016 0.000 2.253 101 A HA 0.422 4.730 4.320 -0.021 0.000 0.316 101 A C 1.008 178.605 177.584 0.020 0.000 1.327 101 A CA -0.617 51.432 52.037 0.020 0.000 0.917 101 A CB 0.761 19.774 19.000 0.021 0.000 1.162 101 A HN -0.045 nan 8.150 nan 0.000 0.535 102 D N 0.676 121.088 120.400 0.020 0.000 2.310 102 D HA -0.035 4.592 4.640 -0.021 0.000 0.212 102 D C 0.599 176.911 176.300 0.020 0.000 0.965 102 D CA 1.438 55.449 54.000 0.018 0.000 0.879 102 D CB 0.316 41.126 40.800 0.016 0.000 0.921 102 D HN 0.738 nan 8.370 nan 0.000 0.510 103 Q N -0.037 119.779 119.800 0.026 0.000 2.327 103 Q HA 0.353 4.680 4.340 -0.021 0.000 0.265 103 Q C -1.840 174.186 176.000 0.043 0.000 0.993 103 Q CA -0.415 55.406 55.803 0.031 0.000 0.885 103 Q CB 1.506 30.260 28.738 0.026 0.000 1.379 103 Q HN -0.057 nan 8.270 nan 0.000 0.408 104 I N 5.092 125.691 120.570 0.049 0.000 2.405 104 I HA 0.330 4.488 4.170 -0.021 0.000 0.280 104 I C -0.480 175.690 176.117 0.088 0.000 1.027 104 I CA -0.739 60.599 61.300 0.065 0.000 1.161 104 I CB 1.007 39.036 38.000 0.048 0.000 1.300 104 I HN 0.492 nan 8.210 nan 0.000 0.463 105 I N 7.071 127.715 120.570 0.123 0.000 2.342 105 I HA 0.310 4.468 4.170 -0.021 0.000 0.291 105 I C 0.228 176.486 176.117 0.236 0.000 1.010 105 I CA -0.497 60.885 61.300 0.136 0.000 1.308 105 I CB 1.464 39.503 38.000 0.065 0.000 1.400 105 I HN 0.120 nan 8.210 nan 0.000 0.488 106 V N 5.693 125.723 119.914 0.193 0.000 2.547 106 V HA 0.776 4.883 4.120 -0.021 0.000 0.299 106 V C 0.266 176.470 176.094 0.183 0.000 1.040 106 V CA -0.658 61.768 62.300 0.210 0.000 0.913 106 V CB 1.805 33.739 31.823 0.185 0.000 0.992 106 V HN 0.884 nan 8.190 nan 0.000 0.449 107 A N 4.896 127.842 122.820 0.211 0.000 2.356 107 A HA 0.871 5.179 4.320 -0.021 0.000 0.310 107 A C -1.205 176.439 177.584 0.101 0.000 1.075 107 A CA -0.461 51.656 52.037 0.132 0.000 0.746 107 A CB 1.050 20.189 19.000 0.232 0.000 1.221 107 A HN 0.626 nan 8.150 nan 0.000 0.443 108 L N 1.255 122.507 121.223 0.049 0.000 2.375 108 L HA 0.383 4.710 4.340 -0.021 0.000 0.268 108 L C 1.574 178.467 176.870 0.039 0.000 1.058 108 L CA -0.185 54.694 54.840 0.064 0.000 0.803 108 L CB 0.762 42.877 42.059 0.094 0.000 1.212 108 L HN 0.744 nan 8.230 nan 0.000 0.451 109 Q N 0.763 120.588 119.800 0.042 0.000 2.224 109 Q HA -0.152 4.176 4.340 -0.021 0.000 0.203 109 Q C 1.186 177.199 176.000 0.022 0.000 0.970 109 Q CA 1.236 57.057 55.803 0.031 0.000 0.865 109 Q CB -0.224 28.532 28.738 0.030 0.000 0.922 109 Q HN 0.829 nan 8.270 nan 0.000 0.445 110 D N -1.238 119.177 120.400 0.025 0.000 2.312 110 D HA -0.034 4.593 4.640 -0.021 0.000 0.211 110 D C 1.313 177.612 176.300 -0.000 0.000 0.964 110 D CA 1.284 55.295 54.000 0.018 0.000 0.877 110 D CB -0.008 40.810 40.800 0.031 0.000 0.924 110 D HN 0.291 nan 8.370 nan 0.000 0.515 111 G N -0.292 108.498 108.800 -0.016 0.000 2.617 111 G HA2 -0.222 3.726 3.960 -0.021 0.000 0.197 111 G HA3 -0.222 3.726 3.960 -0.021 0.000 0.197 111 G C 0.314 175.150 174.900 -0.107 0.000 1.017 111 G CA -0.264 44.809 45.100 -0.046 0.000 0.713 111 G HN 0.367 nan 8.290 nan 0.000 0.481 112 R N 0.333 120.751 120.500 -0.136 0.000 2.698 112 R HA 0.453 4.780 4.340 -0.021 0.000 0.266 112 R C -0.391 175.583 176.300 -0.544 0.000 1.026 112 R CA 0.549 56.445 56.100 -0.340 0.000 1.102 112 R CB 1.030 31.156 30.300 -0.289 0.000 0.978 112 R HN 0.151 nan 8.270 nan 0.000 0.436 113 V N 4.078 123.520 119.914 -0.786 0.000 2.638 113 V HA 0.507 4.615 4.120 -0.021 0.000 0.306 113 V C -0.786 174.818 176.094 -0.817 0.000 1.052 113 V CA -0.719 61.208 62.300 -0.621 0.000 0.885 113 V CB 1.481 33.127 31.823 -0.295 0.000 0.999 113 V HN 0.549 nan 8.190 nan 0.000 0.424 114 F N 0.945 120.901 119.950 0.010 0.000 2.603 114 F HA 0.549 5.063 4.527 -0.021 0.000 0.317 114 F C 0.135 175.939 175.800 0.008 0.000 1.066 114 F CA -0.840 57.161 58.000 0.002 0.000 0.941 114 F CB 1.960 40.958 39.000 -0.004 0.000 1.291 114 F HN 0.473 nan 8.300 nan 0.000 0.472 115 E N 1.653 121.973 120.200 0.200 0.000 2.081 115 E HA 0.601 4.938 4.350 -0.021 0.000 0.281 115 E C -0.846 175.810 176.600 0.094 0.000 0.986 115 E CA -0.586 55.881 56.400 0.113 0.000 0.796 115 E CB 0.988 30.730 29.700 0.070 0.000 1.085 115 E HN 0.723 nan 8.360 nan 0.000 0.398 116 A N 4.340 127.210 122.820 0.083 0.000 2.351 116 A HA 0.409 4.716 4.320 -0.021 0.000 0.257 116 A C -0.808 176.791 177.584 0.025 0.000 1.087 116 A CA -0.445 51.620 52.037 0.046 0.000 0.798 116 A CB 0.431 19.463 19.000 0.052 0.000 1.033 116 A HN 0.610 nan 8.150 nan 0.000 0.488 117 L N 1.351 122.576 121.223 0.002 0.000 2.329 117 L HA 0.401 4.729 4.340 -0.021 0.000 0.279 117 L C -0.248 176.634 176.870 0.020 0.000 1.014 117 L CA -0.394 54.450 54.840 0.006 0.000 0.814 117 L CB 1.603 43.657 42.059 -0.008 0.000 1.257 117 L HN 0.657 nan 8.230 nan 0.000 0.424 118 L N 4.081 125.321 121.223 0.027 0.000 2.342 118 L HA 0.226 4.554 4.340 -0.021 0.000 0.285 118 L C 0.793 177.692 176.870 0.048 0.000 1.095 118 L CA 0.488 55.350 54.840 0.035 0.000 0.843 118 L CB 0.864 42.938 42.059 0.024 0.000 1.201 118 L HN 0.531 nan 8.230 nan 0.000 0.445 119 V N 4.707 124.668 119.914 0.080 0.000 2.295 119 V HA 0.142 4.249 4.120 -0.021 0.000 0.246 119 V C 1.269 177.394 176.094 0.052 0.000 1.049 119 V CA 1.493 63.853 62.300 0.099 0.000 1.024 119 V CB -1.079 30.850 31.823 0.178 0.000 0.648 119 V HN 0.958 nan 8.190 nan 0.000 0.447 120 G N -1.047 107.775 108.800 0.037 0.000 2.547 120 G HA2 0.533 4.480 3.960 -0.021 0.000 0.291 120 G HA3 0.533 4.480 3.960 -0.021 0.000 0.291 120 G C -1.235 173.669 174.900 0.007 0.000 1.471 120 G CA 0.156 45.265 45.100 0.015 0.000 0.798 120 G HN 0.407 nan 8.290 nan 0.000 0.504 121 S N -0.360 115.340 115.700 -0.001 0.000 2.594 121 S HA 0.633 5.090 4.470 -0.021 0.000 0.296 121 S C -1.663 172.928 174.600 -0.015 0.000 1.124 121 S CA -0.796 57.400 58.200 -0.006 0.000 1.011 121 S CB 2.288 65.487 63.200 -0.003 0.000 1.016 121 S HN 0.620 nan 8.310 nan 0.000 0.485 122 D N 2.067 122.456 120.400 -0.019 0.000 2.454 122 D HA 0.453 5.081 4.640 -0.021 0.000 0.225 122 D C 0.839 177.121 176.300 -0.031 0.000 1.081 122 D CA -0.432 53.547 54.000 -0.034 0.000 0.864 122 D CB 1.315 42.090 40.800 -0.041 0.000 1.040 122 D HN 0.378 nan 8.370 nan 0.000 0.517 123 S N 2.629 118.304 115.700 -0.041 0.000 2.383 123 S HA -0.167 4.290 4.470 -0.021 0.000 0.229 123 S C 1.660 176.233 174.600 -0.044 0.000 1.030 123 S CA 0.506 58.686 58.200 -0.034 0.000 1.002 123 S CB -0.165 63.007 63.200 -0.047 0.000 0.829 123 S HN 0.583 nan 8.310 nan 0.000 0.467 124 L N 2.120 123.291 121.223 -0.086 0.000 1.955 124 L HA -0.122 4.205 4.340 -0.021 0.000 0.213 124 L C 2.468 179.294 176.870 -0.074 0.000 1.072 124 L CA 2.538 57.313 54.840 -0.108 0.000 0.755 124 L CB -1.430 40.530 42.059 -0.166 0.000 0.888 124 L HN 0.477 nan 8.230 nan 0.000 0.432 125 T N -4.227 110.289 114.554 -0.064 0.000 3.129 125 T HA 0.092 4.429 4.350 -0.021 0.000 0.251 125 T C 0.799 175.531 174.700 0.054 0.000 1.117 125 T CA 0.462 62.535 62.100 -0.044 0.000 1.034 125 T CB -0.437 68.390 68.868 -0.068 0.000 0.968 125 T HN 0.456 nan 8.240 nan 0.000 0.526 126 D N 0.124 120.557 120.400 0.054 0.000 2.746 126 D HA -0.137 4.490 4.640 -0.021 0.000 0.236 126 D C -0.608 175.740 176.300 0.079 0.000 1.129 126 D CA 0.350 54.412 54.000 0.102 0.000 0.691 126 D CB -1.761 39.158 40.800 0.199 0.000 1.077 126 D HN 0.591 nan 8.370 nan 0.000 0.432 127 L N -0.565 120.679 121.223 0.034 0.000 2.319 127 L HA 0.904 5.231 4.340 -0.021 0.000 0.267 127 L C 0.171 177.041 176.870 -0.001 0.000 1.011 127 L CA -0.589 54.262 54.840 0.018 0.000 0.818 127 L CB 1.937 44.005 42.059 0.016 0.000 1.316 127 L HN 0.201 nan 8.230 nan 0.000 0.432 128 A N 1.588 124.406 122.820 -0.003 0.000 2.465 128 A HA 0.650 4.957 4.320 -0.021 0.000 0.292 128 A C -1.399 176.195 177.584 0.017 0.000 1.041 128 A CA -0.400 51.637 52.037 -0.000 0.000 0.718 128 A CB 1.595 20.586 19.000 -0.015 0.000 1.266 128 A HN 0.289 nan 8.150 nan 0.000 0.403 129 V N 3.559 123.494 119.914 0.035 0.000 2.439 129 V HA 0.506 4.613 4.120 -0.021 0.000 0.282 129 V C 0.083 176.242 176.094 0.108 0.000 1.039 129 V CA -0.236 62.111 62.300 0.078 0.000 0.913 129 V CB 1.167 33.033 31.823 0.072 0.000 0.983 129 V HN 0.779 nan 8.190 nan 0.000 0.460 130 L N 3.615 124.911 121.223 0.121 0.000 2.313 130 L HA 0.754 5.081 4.340 -0.021 0.000 0.268 130 L C -0.444 176.451 176.870 0.042 0.000 1.010 130 L CA -1.007 53.879 54.840 0.077 0.000 0.814 130 L CB 2.085 44.170 42.059 0.044 0.000 1.304 130 L HN 0.489 nan 8.230 nan 0.000 0.441 131 K N 2.118 122.485 120.400 -0.055 0.000 2.482 131 K HA 0.723 5.031 4.320 -0.021 0.000 0.251 131 K C -1.387 175.107 176.600 -0.177 0.000 0.936 131 K CA -0.366 55.784 56.287 -0.228 0.000 0.791 131 K CB 1.520 33.869 32.500 -0.252 0.000 1.213 131 K HN 0.538 nan 8.250 nan 0.000 0.428 132 I N -0.376 120.043 120.570 -0.252 0.000 2.994 132 I HA 0.604 4.761 4.170 -0.021 0.000 0.306 132 I C -1.008 174.883 176.117 -0.377 0.000 1.195 132 I CA -1.080 60.061 61.300 -0.264 0.000 1.001 132 I CB 2.370 40.209 38.000 -0.268 0.000 1.244 132 I HN 0.303 nan 8.210 nan 0.000 0.437 133 N N 2.977 121.434 118.700 -0.405 0.000 2.419 133 N HA 0.592 5.319 4.740 -0.021 0.000 0.264 133 N C -0.791 174.384 175.510 -0.559 0.000 1.031 133 N CA -0.182 52.650 53.050 -0.363 0.000 0.951 133 N CB 1.873 40.244 38.487 -0.193 0.000 1.101 133 N HN 0.814 nan 8.380 nan 0.000 0.488 134 A N 2.054 124.645 122.820 -0.382 0.000 2.304 134 A HA 0.619 4.926 4.320 -0.021 0.000 0.314 134 A C -0.226 177.277 177.584 -0.135 0.000 1.187 134 A CA -0.524 51.315 52.037 -0.330 0.000 0.810 134 A CB 0.662 19.510 19.000 -0.254 0.000 1.183 134 A HN 0.455 nan 8.150 nan 0.000 0.487 135 T N 0.943 115.468 114.554 -0.048 0.000 2.807 135 T HA 0.590 4.927 4.350 -0.021 0.000 0.279 135 T C 1.058 175.775 174.700 0.029 0.000 0.993 135 T CA 0.558 62.659 62.100 0.003 0.000 0.970 135 T CB 1.485 70.371 68.868 0.030 0.000 0.950 135 T HN 2.056 nan 8.240 nan 0.000 0.441 136 G N 1.919 110.729 108.800 0.017 0.000 2.162 136 G HA2 0.163 4.111 3.960 -0.021 0.000 0.260 136 G HA3 0.163 4.111 3.960 -0.021 0.000 0.260 136 G C 0.675 175.587 174.900 0.021 0.000 0.976 136 G CA 0.170 45.283 45.100 0.022 0.000 0.655 136 G HN 1.847 nan 8.290 nan 0.000 0.533 137 G N -1.690 107.116 108.800 0.010 0.000 2.746 137 G HA2 0.215 4.163 3.960 -0.021 0.000 0.685 137 G HA3 0.215 4.163 3.960 -0.021 0.000 0.685 137 G C -0.442 174.470 174.900 0.020 0.000 1.350 137 G CA -0.197 44.907 45.100 0.007 0.000 0.837 137 G HN 1.307 nan 8.290 nan 0.000 0.564 138 L N 0.183 121.415 121.223 0.017 0.000 2.350 138 L HA 0.623 4.951 4.340 -0.021 0.000 0.260 138 L C -2.177 174.713 176.870 0.033 0.000 1.015 138 L CA -2.187 52.673 54.840 0.033 0.000 0.821 138 L CB 2.348 44.418 42.059 0.018 0.000 1.370 138 L HN 0.464 nan 8.230 nan 0.000 0.416 139 P HA 0.228 nan 4.420 nan 0.000 0.276 139 P C -0.931 176.389 177.300 0.033 0.000 1.230 139 P CA -0.254 62.867 63.100 0.035 0.000 0.776 139 P CB 0.824 32.547 31.700 0.039 0.000 0.888 140 T N -0.004 114.567 114.554 0.028 0.000 2.856 140 T HA 0.471 4.808 4.350 -0.021 0.000 0.283 140 T C 0.045 174.759 174.700 0.024 0.000 1.008 140 T CA -0.968 61.150 62.100 0.029 0.000 0.997 140 T CB 0.934 69.819 68.868 0.029 0.000 0.992 140 T HN 0.186 nan 8.240 nan 0.000 0.454 141 I N 3.666 124.252 120.570 0.027 0.000 2.587 141 I HA 0.271 4.428 4.170 -0.021 0.000 0.284 141 I C -2.362 173.759 176.117 0.007 0.000 1.134 141 I CA -2.351 58.959 61.300 0.017 0.000 1.410 141 I CB 0.055 38.069 38.000 0.023 0.000 1.392 141 I HN 0.449 nan 8.210 nan 0.000 0.545 142 P HA 0.183 nan 4.420 nan 0.000 0.262 142 P C -0.974 176.292 177.300 -0.056 0.000 1.199 142 P CA 0.509 63.594 63.100 -0.024 0.000 0.763 142 P CB 0.087 31.769 31.700 -0.031 0.000 0.790 143 I N 3.071 123.620 120.570 -0.035 0.000 2.465 143 I HA 0.368 4.525 4.170 -0.021 0.000 0.291 143 I C 0.200 176.296 176.117 -0.034 0.000 1.014 143 I CA -0.731 60.535 61.300 -0.057 0.000 1.093 143 I CB 2.034 40.083 38.000 0.082 0.000 1.267 143 I HN 0.192 nan 8.210 nan 0.000 0.431 144 N N 4.527 123.156 118.700 -0.118 0.000 2.569 144 N HA 0.415 5.142 4.740 -0.021 0.000 0.254 144 N C 0.373 176.012 175.510 0.214 0.000 1.004 144 N CA -0.320 52.734 53.050 0.008 0.000 0.904 144 N CB 1.909 40.371 38.487 -0.041 0.000 1.165 144 N HN 0.761 nan 8.380 nan 0.000 0.513 145 A N 3.991 126.989 122.820 0.296 0.000 1.908 145 A HA -0.157 4.151 4.320 -0.021 0.000 0.218 145 A C 2.341 180.076 177.584 0.253 0.000 1.181 145 A CA 2.256 54.495 52.037 0.337 0.000 0.627 145 A CB -0.700 18.395 19.000 0.158 0.000 0.818 145 A HN 0.737 nan 8.150 nan 0.000 0.445 146 R N -0.113 120.484 120.500 0.162 0.000 2.127 146 R HA -0.037 4.291 4.340 -0.021 0.000 0.238 146 R C 1.581 177.970 176.300 0.149 0.000 1.134 146 R CA 1.759 57.932 56.100 0.121 0.000 0.975 146 R CB -0.940 29.407 30.300 0.079 0.000 0.865 146 R HN 0.550 nan 8.270 nan 0.000 0.447 147 R N 0.479 121.079 120.500 0.167 0.000 2.522 147 R HA 0.218 4.546 4.340 -0.021 0.000 0.284 147 R C -1.051 175.406 176.300 0.260 0.000 1.032 147 R CA 0.225 56.418 56.100 0.155 0.000 1.049 147 R CB 0.596 30.919 30.300 0.038 0.000 0.956 147 R HN 0.179 nan 8.270 nan 0.000 0.422 148 V N 8.871 128.932 119.914 0.245 0.000 2.384 148 V HA 0.357 4.464 4.120 -0.021 0.000 0.287 148 V C -2.049 174.217 176.094 0.287 0.000 1.020 148 V CA -2.238 60.202 62.300 0.234 0.000 0.850 148 V CB 1.827 33.730 31.823 0.134 0.000 0.987 148 V HN 0.841 nan 8.190 nan 0.000 0.436 149 P HA 0.116 nan 4.420 nan 0.000 0.261 149 P C -1.005 176.361 177.300 0.110 0.000 1.183 149 P CA 0.315 63.533 63.100 0.198 0.000 0.761 149 P CB 0.094 31.894 31.700 0.166 0.000 0.785 150 H N 1.888 120.989 119.070 0.051 0.000 2.489 150 H HA 0.375 4.919 4.556 -0.020 0.000 0.343 150 H C 0.391 175.740 175.328 0.034 0.000 1.086 150 H CA -0.739 55.333 56.048 0.040 0.000 1.198 150 H CB 0.573 30.354 29.762 0.032 0.000 1.490 150 H HN 0.327 nan 8.280 nan 0.000 0.504 151 I N 2.529 123.162 120.570 0.105 0.000 2.826 151 I HA -0.022 4.136 4.170 -0.021 0.000 0.295 151 I C 1.271 177.437 176.117 0.082 0.000 1.213 151 I CA 1.536 62.882 61.300 0.076 0.000 1.436 151 I CB 0.269 38.300 38.000 0.051 0.000 1.348 151 I HN 1.074 nan 8.210 nan 0.000 0.570 152 G N 4.204 113.037 108.800 0.056 0.000 2.194 152 G HA2 -0.211 3.737 3.960 -0.021 0.000 0.236 152 G HA3 -0.211 3.737 3.960 -0.021 0.000 0.236 152 G C -0.068 174.853 174.900 0.034 0.000 0.987 152 G CA -0.468 44.657 45.100 0.041 0.000 0.635 152 G HN 0.601 nan 8.290 nan 0.000 0.520 153 D N 1.000 121.428 120.400 0.047 0.000 2.417 153 D HA 0.402 5.030 4.640 -0.021 0.000 0.250 153 D C 0.936 177.227 176.300 -0.015 0.000 1.166 153 D CA -0.032 53.984 54.000 0.026 0.000 0.881 153 D CB 1.514 42.343 40.800 0.049 0.000 1.164 153 D HN 0.184 nan 8.370 nan 0.000 0.467 154 V N 3.601 123.491 119.914 -0.039 0.000 2.493 154 V HA 0.088 4.196 4.120 -0.021 0.000 0.292 154 V C 0.496 176.488 176.094 -0.172 0.000 1.016 154 V CA -0.039 62.182 62.300 -0.133 0.000 1.097 154 V CB 0.365 32.075 31.823 -0.188 0.000 0.947 154 V HN 0.351 nan 8.190 nan 0.000 0.479 155 V N 4.687 124.495 119.914 -0.176 0.000 2.604 155 V HA 0.658 4.766 4.120 -0.021 0.000 0.305 155 V C -0.579 175.411 176.094 -0.173 0.000 1.043 155 V CA -0.976 61.239 62.300 -0.142 0.000 0.888 155 V CB 1.848 33.628 31.823 -0.072 0.000 0.995 155 V HN 0.581 nan 8.190 nan 0.000 0.429 156 L N 4.074 125.209 121.223 -0.147 0.000 2.289 156 L HA 0.799 5.126 4.340 -0.021 0.000 0.285 156 L C 0.611 177.440 176.870 -0.067 0.000 1.049 156 L CA -0.625 54.145 54.840 -0.117 0.000 0.804 156 L CB 1.652 43.657 42.059 -0.090 0.000 1.195 156 L HN 0.913 nan 8.230 nan 0.000 0.428 157 A N 5.775 128.561 122.820 -0.056 0.000 2.260 157 A HA 0.636 4.944 4.320 -0.021 0.000 0.312 157 A C -0.291 177.276 177.584 -0.028 0.000 1.321 157 A CA -0.383 51.631 52.037 -0.039 0.000 0.928 157 A CB -0.128 18.847 19.000 -0.042 0.000 1.158 157 A HN 0.672 nan 8.150 nan 0.000 0.542 158 I N 2.792 123.350 120.570 -0.021 0.000 2.331 158 I HA 0.643 4.800 4.170 -0.021 0.000 0.292 158 I C 0.849 176.955 176.117 -0.019 0.000 0.998 158 I CA 0.116 61.408 61.300 -0.014 0.000 1.267 158 I CB 1.659 39.655 38.000 -0.007 0.000 1.386 158 I HN 0.741 nan 8.210 nan 0.000 0.476 159 G N 4.049 112.836 108.800 -0.022 0.000 2.489 159 G HA2 0.183 4.130 3.960 -0.021 0.000 0.305 159 G HA3 0.183 4.130 3.960 -0.021 0.000 0.305 159 G C -1.652 173.225 174.900 -0.037 0.000 1.311 159 G CA -0.551 44.527 45.100 -0.037 0.000 0.813 159 G HN 0.440 nan 8.290 nan 0.000 0.480 160 N N 1.048 119.711 118.700 -0.061 0.000 2.886 160 N HA 0.461 5.189 4.740 -0.021 0.000 0.285 160 N C -2.737 172.730 175.510 -0.072 0.000 1.706 160 N CA -1.726 51.292 53.050 -0.054 0.000 0.904 160 N CB 1.235 39.674 38.487 -0.079 0.000 1.224 160 N HN 0.082 nan 8.380 nan 0.000 0.488 161 P HA 0.065 nan 4.420 nan 0.000 0.267 161 P C -0.456 176.831 177.300 -0.021 0.000 1.209 161 P CA 0.323 63.336 63.100 -0.145 0.000 0.763 161 P CB -0.095 31.585 31.700 -0.035 0.000 0.816 162 Y N 1.377 121.676 120.300 -0.001 0.000 3.617 162 Y HA -0.341 4.197 4.550 -0.021 0.000 0.215 162 Y C 1.253 177.161 175.900 0.013 0.000 1.178 162 Y CA 0.736 58.839 58.100 0.006 0.000 1.517 162 Y CB -2.693 35.771 38.460 0.007 0.000 1.457 162 Y HN 0.474 nan 8.280 nan 0.000 0.615 163 N N -0.610 118.141 118.700 0.086 0.000 2.708 163 N HA -0.244 4.483 4.740 -0.021 0.000 0.251 163 N C 0.496 176.064 175.510 0.095 0.000 1.123 163 N CA 1.338 54.438 53.050 0.083 0.000 0.739 163 N CB -1.091 37.462 38.487 0.109 0.000 1.113 163 N HN 0.730 nan 8.380 nan 0.000 0.561 164 L N -1.362 119.922 121.223 0.101 0.000 2.376 164 L HA 0.175 4.503 4.340 -0.021 0.000 0.219 164 L C 1.547 178.455 176.870 0.062 0.000 1.133 164 L CA 0.795 55.687 54.840 0.086 0.000 0.816 164 L CB -0.742 41.377 42.059 0.100 0.000 0.933 164 L HN 0.543 nan 8.230 nan 0.000 0.449 165 G N -0.265 108.568 108.800 0.055 0.000 2.479 165 G HA2 -0.195 3.753 3.960 -0.021 0.000 0.686 165 G HA3 -0.195 3.753 3.960 -0.021 0.000 0.686 165 G C -0.697 174.221 174.900 0.030 0.000 1.295 165 G CA -0.765 44.362 45.100 0.045 0.000 0.922 165 G HN 0.059 nan 8.290 nan 0.000 0.582 166 Q N 0.334 120.149 119.800 0.025 0.000 2.242 166 Q HA 0.363 4.690 4.340 -0.021 0.000 0.284 166 Q C -0.152 175.858 176.000 0.016 0.000 1.130 166 Q CA 0.811 56.623 55.803 0.015 0.000 0.940 166 Q CB -0.042 28.706 28.738 0.017 0.000 1.146 166 Q HN 0.533 nan 8.270 nan 0.000 0.388 167 T N 5.220 119.780 114.554 0.011 0.000 2.823 167 T HA 0.472 4.810 4.350 -0.021 0.000 0.279 167 T C -0.338 174.366 174.700 0.007 0.000 0.998 167 T CA -0.618 61.491 62.100 0.015 0.000 0.994 167 T CB 0.783 69.663 68.868 0.021 0.000 0.960 167 T HN 0.429 nan 8.240 nan 0.000 0.448 168 I N 4.336 124.912 120.570 0.011 0.000 2.371 168 I HA 0.257 4.415 4.170 -0.021 0.000 0.282 168 I C 0.862 176.979 176.117 0.001 0.000 1.031 168 I CA -0.746 60.557 61.300 0.005 0.000 1.180 168 I CB 0.294 38.303 38.000 0.015 0.000 1.336 168 I HN 0.685 nan 8.210 nan 0.000 0.467 169 T N 2.917 117.463 114.554 -0.014 0.000 2.875 169 T HA 0.469 4.806 4.350 -0.021 0.000 0.284 169 T C -0.178 174.492 174.700 -0.051 0.000 0.995 169 T CA -0.702 61.386 62.100 -0.021 0.000 1.060 169 T CB 2.667 71.523 68.868 -0.020 0.000 0.967 169 T HN 0.519 nan 8.240 nan 0.000 0.476 170 Q N 1.409 121.173 119.800 -0.060 0.000 2.274 170 Q HA 0.664 4.992 4.340 -0.021 0.000 0.260 170 Q C -0.373 175.562 176.000 -0.108 0.000 0.974 170 Q CA -0.517 55.211 55.803 -0.125 0.000 0.876 170 Q CB 1.612 30.258 28.738 -0.153 0.000 1.297 170 Q HN 1.097 nan 8.270 nan 0.000 0.446 171 G N 2.520 111.237 108.800 -0.138 0.000 2.677 171 G HA2 0.588 4.536 3.960 -0.021 0.000 0.283 171 G HA3 0.588 4.536 3.960 -0.021 0.000 0.283 171 G C -1.049 173.787 174.900 -0.107 0.000 1.221 171 G CA -0.169 44.872 45.100 -0.099 0.000 0.851 171 G HN 0.742 nan 8.290 nan 0.000 0.504 172 I N -2.602 117.926 120.570 -0.071 0.000 3.343 172 I HA 0.672 4.829 4.170 -0.021 0.000 0.315 172 I C -0.936 175.163 176.117 -0.030 0.000 1.153 172 I CA -1.533 59.737 61.300 -0.051 0.000 0.952 172 I CB 2.217 40.200 38.000 -0.028 0.000 1.287 172 I HN 0.362 nan 8.210 nan 0.000 0.472 173 I N 2.305 122.873 120.570 -0.003 0.000 2.308 173 I HA 0.155 4.313 4.170 -0.021 0.000 0.293 173 I C 0.892 177.021 176.117 0.020 0.000 1.078 173 I CA 0.076 61.387 61.300 0.018 0.000 1.292 173 I CB 1.272 39.301 38.000 0.047 0.000 1.423 173 I HN 0.656 nan 8.210 nan 0.000 0.493 174 S N 4.687 120.391 115.700 0.008 0.000 2.357 174 S HA 0.117 4.575 4.470 -0.021 0.000 0.221 174 S C 0.739 175.361 174.600 0.036 0.000 1.031 174 S CA 0.923 59.127 58.200 0.007 0.000 0.982 174 S CB 0.137 63.324 63.200 -0.022 0.000 0.853 174 S HN 0.819 nan 8.310 nan 0.000 0.458 175 A N 0.289 123.147 122.820 0.063 0.000 2.564 175 A HA 0.641 4.949 4.320 -0.021 0.000 0.291 175 A C -0.763 176.885 177.584 0.107 0.000 1.102 175 A CA -0.535 51.551 52.037 0.082 0.000 0.660 175 A CB 0.837 19.895 19.000 0.096 0.000 1.283 175 A HN 0.260 nan 8.150 nan 0.000 0.430 176 T N -2.776 111.833 114.554 0.091 0.000 2.900 176 T HA 0.653 4.990 4.350 -0.021 0.000 0.295 176 T C 0.759 175.503 174.700 0.072 0.000 1.044 176 T CA 0.253 62.406 62.100 0.089 0.000 0.995 176 T CB 1.279 70.179 68.868 0.053 0.000 1.072 176 T HN 2.677 nan 8.240 nan 0.000 0.473 177 G N 1.502 110.340 108.800 0.063 0.000 2.143 177 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.249 177 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.249 177 G C 0.267 175.184 174.900 0.029 0.000 0.981 177 G CA -0.269 44.844 45.100 0.022 0.000 0.665 177 G HN 0.864 nan 8.290 nan 0.000 0.528 178 R N 0.394 120.950 120.500 0.092 0.000 2.623 178 R HA 0.253 4.581 4.340 -0.021 0.000 0.271 178 R C 2.191 178.490 176.300 -0.001 0.000 1.043 178 R CA 0.221 56.380 56.100 0.099 0.000 1.083 178 R CB 0.213 30.665 30.300 0.254 0.000 0.974 178 R HN 0.657 nan 8.270 nan 0.000 0.436 179 I N -0.854 119.696 120.570 -0.033 0.000 2.394 179 I HA 0.026 4.184 4.170 -0.021 0.000 0.251 179 I C 0.957 177.007 176.117 -0.111 0.000 1.136 179 I CA 1.257 62.507 61.300 -0.083 0.000 1.425 179 I CB -0.165 37.803 38.000 -0.053 0.000 1.079 179 I HN 0.725 nan 8.210 nan 0.000 0.425 180 G N 1.106 109.759 108.800 -0.244 0.000 2.500 180 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.209 180 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.209 180 G C 0.047 174.721 174.900 -0.377 0.000 1.283 180 G CA -0.150 44.591 45.100 -0.598 0.000 0.960 180 G HN 0.262 nan 8.290 nan 0.000 0.528 181 L N 0.216 121.229 121.223 -0.350 0.000 2.083 181 L HA 0.037 4.365 4.340 -0.021 0.000 0.209 181 L C 1.393 178.171 176.870 -0.153 0.000 1.083 181 L CA 1.494 56.181 54.840 -0.256 0.000 0.752 181 L CB -0.349 41.516 42.059 -0.324 0.000 0.899 181 L HN 0.550 nan 8.230 nan 0.000 0.433 182 N N -0.031 118.598 118.700 -0.118 0.000 2.400 182 N HA 0.157 4.885 4.740 -0.021 0.000 0.288 182 N C -1.809 173.666 175.510 -0.059 0.000 1.024 182 N CA -2.307 50.699 53.050 -0.074 0.000 0.894 182 N CB 1.789 40.239 38.487 -0.062 0.000 1.173 182 N HN -0.220 nan 8.380 nan 0.000 0.487 183 P HA -0.078 nan 4.420 nan 0.000 0.217 183 P C 0.115 177.391 177.300 -0.040 0.000 1.150 183 P CA 0.957 64.037 63.100 -0.033 0.000 0.832 183 P CB -0.086 31.605 31.700 -0.017 0.000 0.787 184 T N -0.464 114.068 114.554 -0.037 0.000 2.926 184 T HA 0.371 4.708 4.350 -0.021 0.000 0.307 184 T C 1.409 176.074 174.700 -0.059 0.000 1.059 184 T CA 1.151 63.229 62.100 -0.038 0.000 1.122 184 T CB 0.298 69.150 68.868 -0.028 0.000 0.972 184 T HN 0.395 nan 8.240 nan 0.000 0.545 185 G N 0.383 109.143 108.800 -0.067 0.000 2.201 185 G HA2 -0.035 3.913 3.960 -0.021 0.000 0.212 185 G HA3 -0.035 3.913 3.960 -0.021 0.000 0.212 185 G C 0.583 175.403 174.900 -0.133 0.000 0.994 185 G CA 0.354 45.394 45.100 -0.100 0.000 0.644 185 G HN 1.459 nan 8.290 nan 0.000 0.508 186 R N -0.458 119.971 120.500 -0.119 0.000 3.225 186 R HA -0.259 4.069 4.340 -0.021 0.000 0.245 186 R C 1.654 177.819 176.300 -0.226 0.000 0.928 186 R CA 2.647 58.666 56.100 -0.136 0.000 0.632 186 R CB -2.815 27.426 30.300 -0.098 0.000 1.038 186 R HN 0.835 nan 8.270 nan 0.000 0.461 187 Q N 0.487 120.092 119.800 -0.326 0.000 2.084 187 Q HA -0.135 4.192 4.340 -0.021 0.000 0.202 187 Q C 1.040 176.626 176.000 -0.690 0.000 0.978 187 Q CA 1.442 56.845 55.803 -0.666 0.000 0.844 187 Q CB 0.078 28.224 28.738 -0.987 0.000 0.898 187 Q HN 1.096 nan 8.270 nan 0.000 0.426 188 N N -0.716 117.743 118.700 -0.401 0.000 2.740 188 N HA -0.188 4.540 4.740 -0.021 0.000 0.248 188 N C -1.368 174.040 175.510 -0.169 0.000 1.062 188 N CA 0.169 53.086 53.050 -0.222 0.000 0.704 188 N CB -1.457 36.924 38.487 -0.176 0.000 0.968 188 N HN -0.012 nan 8.380 nan 0.000 0.547 189 F N 0.334 120.283 119.950 -0.002 0.000 2.444 189 F HA 0.317 4.832 4.527 -0.019 0.000 0.331 189 F C 1.430 177.322 175.800 0.154 0.000 1.167 189 F CA -0.251 57.799 58.000 0.083 0.000 1.262 189 F CB 0.464 39.524 39.000 0.100 0.000 1.196 189 F HN -0.007 nan 8.300 nan 0.000 0.583 190 L N 2.358 123.821 121.223 0.400 0.000 2.264 190 L HA 0.328 4.655 4.340 -0.021 0.000 0.289 190 L C -0.012 177.020 176.870 0.270 0.000 1.044 190 L CA -0.541 54.460 54.840 0.270 0.000 0.807 190 L CB 1.077 43.248 42.059 0.188 0.000 1.192 190 L HN 0.582 nan 8.230 nan 0.000 0.425 191 Q N 2.112 122.043 119.800 0.219 0.000 2.259 191 Q HA 0.390 4.718 4.340 -0.021 0.000 0.249 191 Q C -0.669 175.313 176.000 -0.030 0.000 0.914 191 Q CA -0.117 55.717 55.803 0.052 0.000 0.904 191 Q CB 1.586 30.370 28.738 0.077 0.000 1.213 191 Q HN 0.603 nan 8.270 nan 0.000 0.428 192 T N 1.494 115.971 114.554 -0.127 0.000 3.041 192 T HA 0.143 4.480 4.350 -0.021 0.000 0.321 192 T C -0.538 174.086 174.700 -0.127 0.000 1.184 192 T CA -0.674 61.370 62.100 -0.093 0.000 1.050 192 T CB 0.891 69.722 68.868 -0.063 0.000 1.159 192 T HN 0.773 nan 8.240 nan 0.000 0.469 193 D N 2.779 123.121 120.400 -0.095 0.000 2.339 193 D HA 0.227 4.855 4.640 -0.021 0.000 0.217 193 D C 0.890 177.144 176.300 -0.077 0.000 1.050 193 D CA -0.238 53.707 54.000 -0.093 0.000 0.856 193 D CB -0.165 40.590 40.800 -0.074 0.000 0.922 193 D HN 0.645 nan 8.370 nan 0.000 0.518 194 A N 0.581 123.355 122.820 -0.076 0.000 2.520 194 A HA 0.281 4.589 4.320 -0.021 0.000 0.245 194 A C 0.610 178.158 177.584 -0.061 0.000 1.072 194 A CA -0.309 51.687 52.037 -0.068 0.000 0.761 194 A CB 0.039 18.995 19.000 -0.073 0.000 1.004 194 A HN 0.160 nan 8.150 nan 0.000 0.499 195 S N 2.284 117.957 115.700 -0.044 0.000 2.629 195 S HA 0.144 4.601 4.470 -0.021 0.000 0.302 195 S C 0.087 174.666 174.600 -0.036 0.000 1.244 195 S CA 0.328 58.509 58.200 -0.031 0.000 1.098 195 S CB -0.380 62.816 63.200 -0.008 0.000 0.858 195 S HN 0.442 nan 8.310 nan 0.000 0.502 196 I N 4.730 125.272 120.570 -0.046 0.000 2.382 196 I HA 0.386 4.543 4.170 -0.021 0.000 0.286 196 I C 0.228 176.309 176.117 -0.060 0.000 1.002 196 I CA -0.369 60.896 61.300 -0.058 0.000 1.135 196 I CB 1.115 39.070 38.000 -0.075 0.000 1.288 196 I HN 0.542 nan 8.210 nan 0.000 0.448 197 N N 6.826 125.468 118.700 -0.096 0.000 2.453 197 N HA 0.496 5.224 4.740 -0.021 0.000 0.290 197 N C -2.694 172.639 175.510 -0.294 0.000 1.250 197 N CA -1.519 51.423 53.050 -0.179 0.000 0.815 197 N CB 2.097 40.465 38.487 -0.199 0.000 1.381 197 N HN 0.138 nan 8.380 nan 0.000 0.510 198 P HA 0.039 nan 4.420 nan 0.000 0.260 198 P C 0.616 177.685 177.300 -0.385 0.000 1.185 198 P CA 1.062 63.956 63.100 -0.342 0.000 0.763 198 P CB 0.024 31.519 31.700 -0.341 0.000 0.776 199 G N 1.992 110.669 108.800 -0.206 0.000 2.229 199 G HA2 -0.175 3.772 3.960 -0.021 0.000 0.189 199 G HA3 -0.175 3.772 3.960 -0.021 0.000 0.189 199 G C 0.291 175.112 174.900 -0.132 0.000 1.000 199 G CA -0.468 44.527 45.100 -0.174 0.000 0.663 199 G HN 0.510 nan 8.290 nan 0.000 0.493 203 G N 0.003 108.796 108.800 -0.013 0.000 2.547 203 G HA2 0.673 4.620 3.960 -0.021 0.000 0.291 203 G HA3 0.673 4.620 3.960 -0.021 0.000 0.291 203 G C 0.143 175.048 174.900 0.008 0.000 1.211 203 G CA 0.237 45.330 45.100 -0.011 0.000 0.950 203 G HN 1.003 nan 8.290 nan 0.000 0.504 204 A N -0.165 122.659 122.820 0.005 0.000 2.276 204 A HA 0.553 4.860 4.320 -0.021 0.000 0.300 204 A C -0.537 177.049 177.584 0.003 0.000 1.235 204 A CA -0.426 51.618 52.037 0.012 0.000 0.867 204 A CB 0.881 19.886 19.000 0.008 0.000 1.137 204 A HN 0.756 nan 8.150 nan 0.000 0.527 205 L N 5.070 126.301 121.223 0.013 0.000 2.257 205 L HA 0.649 4.976 4.340 -0.021 0.000 0.290 205 L C -0.138 176.726 176.870 -0.011 0.000 1.044 205 L CA -0.129 54.712 54.840 0.002 0.000 0.810 205 L CB 1.232 43.304 42.059 0.022 0.000 1.193 205 L HN 0.757 nan 8.230 nan 0.000 0.425 206 V N 3.194 123.087 119.914 -0.034 0.000 3.040 206 V HA 0.736 4.843 4.120 -0.021 0.000 0.312 206 V C -0.440 175.616 176.094 -0.063 0.000 1.115 206 V CA -0.835 61.433 62.300 -0.053 0.000 0.998 206 V CB 1.897 33.691 31.823 -0.048 0.000 1.042 206 V HN 0.906 nan 8.190 nan 0.000 0.433 207 N N 1.584 120.245 118.700 -0.066 0.000 2.364 207 N HA 0.204 4.931 4.740 -0.021 0.000 0.264 207 N C 1.321 176.811 175.510 -0.034 0.000 1.263 207 N CA 0.123 53.140 53.050 -0.056 0.000 0.959 207 N CB 0.704 39.164 38.487 -0.045 0.000 1.204 207 N HN 1.074 nan 8.380 nan 0.000 0.550 208 S N -0.606 115.095 115.700 0.001 0.000 2.419 208 S HA -0.095 4.362 4.470 -0.021 0.000 0.233 208 S C 1.753 176.400 174.600 0.079 0.000 1.016 208 S CA 0.523 58.788 58.200 0.109 0.000 0.974 208 S CB -0.747 62.596 63.200 0.239 0.000 0.786 208 S HN 0.523 nan 8.310 nan 0.000 0.492 209 L N 0.720 121.959 121.223 0.028 0.000 2.217 209 L HA 0.188 4.515 4.340 -0.021 0.000 0.211 209 L C 2.288 179.156 176.870 -0.003 0.000 1.107 209 L CA 0.795 55.640 54.840 0.008 0.000 0.783 209 L CB -0.997 41.054 42.059 -0.013 0.000 0.919 209 L HN 0.664 nan 8.230 nan 0.000 0.442 210 G N -0.288 108.503 108.800 -0.015 0.000 2.179 210 G HA2 -0.215 3.732 3.960 -0.021 0.000 0.220 210 G HA3 -0.215 3.732 3.960 -0.021 0.000 0.220 210 G C 0.034 174.901 174.900 -0.056 0.000 0.990 210 G CA -0.353 44.733 45.100 -0.023 0.000 0.646 210 G HN 0.423 nan 8.290 nan 0.000 0.517 211 E N 0.505 120.653 120.200 -0.086 0.000 2.376 211 E HA 0.380 4.717 4.350 -0.021 0.000 0.266 211 E C 0.562 177.040 176.600 -0.204 0.000 1.009 211 E CA -0.569 55.737 56.400 -0.158 0.000 0.902 211 E CB 1.268 30.850 29.700 -0.197 0.000 0.972 211 E HN 0.369 nan 8.360 nan 0.000 0.439 212 L N 3.823 124.907 121.223 -0.231 0.000 2.513 212 L HA -0.088 4.239 4.340 -0.021 0.000 0.272 212 L C 0.440 177.111 176.870 -0.333 0.000 1.187 212 L CA 0.708 55.432 54.840 -0.193 0.000 0.895 212 L CB 0.366 42.371 42.059 -0.091 0.000 1.147 212 L HN 0.713 nan 8.230 nan 0.000 0.483 213 M N 3.622 123.154 119.600 -0.113 0.000 2.691 213 M HA 0.423 4.890 4.480 -0.021 0.000 0.261 213 M C 0.809 177.235 176.300 0.209 0.000 1.227 213 M CA 0.850 56.154 55.300 0.006 0.000 1.197 213 M CB -0.445 32.168 32.600 0.021 0.000 1.294 213 M HN 0.738 nan 8.290 nan 0.000 0.508 214 G N -0.091 108.796 108.800 0.146 0.000 2.576 214 G HA2 0.520 4.467 3.960 -0.021 0.000 0.290 214 G HA3 0.520 4.467 3.960 -0.021 0.000 0.290 214 G C -1.535 173.438 174.900 0.122 0.000 1.442 214 G CA -0.582 44.620 45.100 0.171 0.000 0.792 214 G HN -0.013 nan 8.290 nan 0.000 0.491 215 I N 2.148 122.796 120.570 0.130 0.000 2.307 215 I HA 0.224 4.381 4.170 -0.021 0.000 0.289 215 I C -0.303 175.873 176.117 0.098 0.000 1.021 215 I CA -1.182 60.177 61.300 0.098 0.000 1.224 215 I CB 0.833 38.891 38.000 0.095 0.000 1.376 215 I HN 0.303 nan 8.210 nan 0.000 0.470 216 N N 5.249 123.984 118.700 0.058 0.000 2.411 216 N HA 0.060 4.787 4.740 -0.021 0.000 0.261 216 N C 0.816 176.353 175.510 0.045 0.000 1.248 216 N CA 0.376 53.447 53.050 0.035 0.000 0.885 216 N CB 0.992 39.480 38.487 0.001 0.000 1.062 216 N HN 0.560 nan 8.380 nan 0.000 0.471 217 T N 0.488 115.059 114.554 0.028 0.000 3.313 217 T HA 0.175 4.513 4.350 -0.021 0.000 0.266 217 T C 0.081 174.773 174.700 -0.014 0.000 0.987 217 T CA 0.050 62.183 62.100 0.055 0.000 1.086 217 T CB 0.350 69.267 68.868 0.081 0.000 1.159 217 T HN 0.243 nan 8.240 nan 0.000 0.450 218 L N 0.930 122.071 121.223 -0.137 0.000 2.388 218 L HA 0.795 5.123 4.340 -0.021 0.000 0.264 218 L C -1.056 175.787 176.870 -0.045 0.000 0.998 218 L CA -0.427 54.335 54.840 -0.130 0.000 0.817 218 L CB 2.420 44.324 42.059 -0.258 0.000 1.338 218 L HN 0.078 nan 8.230 nan 0.000 0.414 219 S N 2.439 118.121 115.700 -0.031 0.000 2.536 219 S HA 0.555 5.012 4.470 -0.021 0.000 0.298 219 S C -1.078 173.569 174.600 0.077 0.000 1.083 219 S CA -0.512 57.682 58.200 -0.010 0.000 0.995 219 S CB 0.686 63.870 63.200 -0.027 0.000 1.058 219 S HN 0.450 nan 8.310 nan 0.000 0.488 220 F N 3.269 123.196 119.950 -0.039 0.000 2.421 220 F HA 0.322 4.836 4.527 -0.021 0.000 0.358 220 F C 0.816 176.616 175.800 0.000 0.000 1.115 220 F CA 0.002 58.021 58.000 0.031 0.000 1.160 220 F CB 0.710 39.728 39.000 0.031 0.000 1.123 220 F HN 0.655 nan 8.300 nan 0.000 0.508 221 D N 4.293 124.847 120.400 0.257 0.000 2.520 221 D HA 0.087 4.714 4.640 -0.021 0.000 0.223 221 D C 0.466 176.894 176.300 0.212 0.000 1.186 221 D CA 0.178 54.311 54.000 0.221 0.000 0.821 221 D CB 0.185 41.033 40.800 0.079 0.000 1.072 221 D HN 0.458 nan 8.370 nan 0.000 0.518 222 K N 0.422 120.926 120.400 0.173 0.000 2.484 222 K HA 0.382 4.690 4.320 -0.021 0.000 0.280 222 K C 0.349 177.143 176.600 0.323 0.000 1.013 222 K CA 0.073 56.458 56.287 0.163 0.000 1.029 222 K CB -0.315 32.150 32.500 -0.058 0.000 0.902 222 K HN 0.254 nan 8.250 nan 0.000 0.481 223 S N 1.684 117.480 115.700 0.159 0.000 2.552 223 S HA 0.658 5.115 4.470 -0.021 0.000 0.314 223 S C -0.871 173.780 174.600 0.085 0.000 1.099 223 S CA -0.992 57.279 58.200 0.117 0.000 1.070 223 S CB 0.888 64.134 63.200 0.077 0.000 0.998 223 S HN 0.626 nan 8.310 nan 0.000 0.474 224 N N 1.684 120.430 118.700 0.078 0.000 2.225 224 N HA 0.529 5.257 4.740 -0.021 0.000 0.298 224 N C -1.079 174.452 175.510 0.036 0.000 1.076 224 N CA -0.422 52.660 53.050 0.052 0.000 0.792 224 N CB 1.443 39.964 38.487 0.056 0.000 1.498 224 N HN 0.669 nan 8.380 nan 0.000 0.474 225 D N 0.257 120.672 120.400 0.026 0.000 3.028 225 D HA -0.135 4.493 4.640 -0.021 0.000 0.207 225 D C 0.724 177.034 176.300 0.016 0.000 1.100 225 D CA 1.571 55.582 54.000 0.018 0.000 0.995 225 D CB -1.438 39.370 40.800 0.013 0.000 1.108 225 D HN 0.952 nan 8.370 nan 0.000 0.421 226 G N -0.593 108.220 108.800 0.022 0.000 2.143 226 G HA2 -0.327 3.621 3.960 -0.021 0.000 0.249 226 G HA3 -0.327 3.621 3.960 -0.021 0.000 0.249 226 G C -0.077 174.835 174.900 0.021 0.000 0.981 226 G CA 0.387 45.499 45.100 0.021 0.000 0.665 226 G HN 0.404 nan 8.290 nan 0.000 0.528 227 E N 0.717 120.931 120.200 0.023 0.000 2.392 227 E HA 0.348 4.685 4.350 -0.021 0.000 0.264 227 E C 0.141 176.756 176.600 0.025 0.000 1.024 227 E CA 0.428 56.836 56.400 0.014 0.000 0.903 227 E CB 0.759 30.461 29.700 0.003 0.000 0.963 227 E HN 0.154 nan 8.360 nan 0.000 0.432 228 T N 4.913 119.472 114.554 0.010 0.000 2.770 228 T HA 0.338 4.675 4.350 -0.021 0.000 0.297 228 T C -2.214 172.478 174.700 -0.014 0.000 0.997 228 T CA -1.424 60.687 62.100 0.018 0.000 0.949 228 T CB 0.953 69.830 68.868 0.015 0.000 0.941 228 T HN 0.146 nan 8.240 nan 0.000 0.457 229 P HA 0.201 nan 4.420 nan 0.000 0.266 229 P C -0.423 176.832 177.300 -0.075 0.000 1.195 229 P CA -0.188 62.842 63.100 -0.115 0.000 0.768 229 P CB 0.610 32.230 31.700 -0.134 0.000 0.838 230 E N 1.378 121.514 120.200 -0.108 0.000 2.255 230 E HA 0.443 4.780 4.350 -0.021 0.000 0.256 230 E C -0.108 176.436 176.600 -0.094 0.000 0.887 230 E CA -0.644 55.711 56.400 -0.076 0.000 0.782 230 E CB 0.425 30.090 29.700 -0.059 0.000 1.214 230 E HN 0.683 nan 8.360 nan 0.000 0.417 231 G N 5.000 113.749 108.800 -0.086 0.000 2.256 231 G HA2 -0.210 3.738 3.960 -0.021 0.000 0.272 231 G HA3 -0.210 3.738 3.960 -0.021 0.000 0.272 231 G C -0.132 174.679 174.900 -0.147 0.000 1.076 231 G CA 0.273 45.313 45.100 -0.099 0.000 0.882 231 G HN 0.542 nan 8.290 nan 0.000 0.497 232 I N 0.907 121.370 120.570 -0.180 0.000 2.641 232 I HA 0.506 4.663 4.170 -0.021 0.000 0.275 232 I C 0.745 176.623 176.117 -0.398 0.000 1.129 232 I CA -0.329 60.797 61.300 -0.288 0.000 1.094 232 I CB 1.258 39.093 38.000 -0.276 0.000 1.232 232 I HN 0.270 nan 8.210 nan 0.000 0.503 233 G N 3.921 112.435 108.800 -0.477 0.000 2.511 233 G HA2 0.807 4.754 3.960 -0.021 0.000 0.318 233 G HA3 0.807 4.754 3.960 -0.021 0.000 0.318 233 G C -1.391 173.094 174.900 -0.690 0.000 1.210 233 G CA -0.354 44.459 45.100 -0.479 0.000 0.969 233 G HN 0.184 nan 8.290 nan 0.000 0.484 234 F N -0.026 119.835 119.950 -0.148 0.000 2.540 234 F HA 0.752 5.267 4.527 -0.020 0.000 0.317 234 F C 0.418 176.105 175.800 -0.189 0.000 1.104 234 F CA -0.838 57.031 58.000 -0.219 0.000 0.913 234 F CB 2.707 41.347 39.000 -0.600 0.000 1.170 234 F HN 0.669 nan 8.300 nan 0.000 0.450 235 A N 3.209 126.162 122.820 0.222 0.000 2.449 235 A HA 0.798 5.106 4.320 -0.021 0.000 0.302 235 A C -0.943 176.878 177.584 0.396 0.000 1.048 235 A CA -0.708 51.468 52.037 0.231 0.000 0.708 235 A CB 0.937 20.020 19.000 0.139 0.000 1.274 235 A HN 0.709 nan 8.150 nan 0.000 0.410 236 I N 2.904 123.695 120.570 0.370 0.000 2.452 236 I HA 0.220 4.377 4.170 -0.021 0.000 0.287 236 I C -2.096 174.125 176.117 0.174 0.000 1.079 236 I CA -1.652 59.809 61.300 0.269 0.000 1.387 236 I CB 0.918 39.036 38.000 0.197 0.000 1.404 236 I HN 0.369 nan 8.210 nan 0.000 0.522 237 P HA -0.094 nan 4.420 nan 0.000 0.267 237 P C 0.562 177.931 177.300 0.115 0.000 1.201 237 P CA 0.061 63.244 63.100 0.138 0.000 0.775 237 P CB 0.325 32.056 31.700 0.050 0.000 0.854 238 F N 1.463 121.433 119.950 0.034 0.000 2.186 238 F HA -0.218 4.297 4.527 -0.020 0.000 0.299 238 F C 1.676 177.484 175.800 0.014 0.000 1.090 238 F CA 0.981 58.996 58.000 0.025 0.000 1.307 238 F CB -1.354 37.661 39.000 0.025 0.000 1.019 238 F HN 0.143 nan 8.300 nan 0.000 0.489 239 Q N 1.454 120.576 119.800 -1.129 0.000 2.020 239 Q HA -0.139 4.189 4.340 -0.021 0.000 0.202 239 Q C 2.118 177.919 176.000 -0.332 0.000 0.982 239 Q CA 1.838 57.163 55.803 -0.797 0.000 0.838 239 Q CB -1.203 27.089 28.738 -0.743 0.000 0.899 239 Q HN 0.526 nan 8.270 nan 0.000 0.423 240 L N 0.743 121.822 121.223 -0.239 0.000 2.012 240 L HA -0.115 4.213 4.340 -0.021 0.000 0.210 240 L C 2.144 178.960 176.870 -0.090 0.000 1.073 240 L CA 2.300 57.058 54.840 -0.135 0.000 0.748 240 L CB -1.283 40.713 42.059 -0.105 0.000 0.891 240 L HN 0.226 nan 8.230 nan 0.000 0.431 241 A N -1.444 121.345 122.820 -0.051 0.000 1.892 241 A HA -0.255 4.053 4.320 -0.021 0.000 0.218 241 A C 2.260 179.835 177.584 -0.014 0.000 1.188 241 A CA 2.625 54.661 52.037 -0.001 0.000 0.631 241 A CB -1.370 17.668 19.000 0.062 0.000 0.822 241 A HN 0.551 nan 8.150 nan 0.000 0.447 242 T N -0.465 114.075 114.554 -0.024 0.000 2.720 242 T HA -0.174 4.163 4.350 -0.021 0.000 0.268 242 T C 1.974 176.643 174.700 -0.052 0.000 1.037 242 T CA 1.760 63.846 62.100 -0.022 0.000 1.144 242 T CB -0.202 68.656 68.868 -0.018 0.000 0.864 242 T HN 0.579 nan 8.240 nan 0.000 0.444 243 K N 0.424 120.780 120.400 -0.075 0.000 2.032 243 K HA -0.099 4.208 4.320 -0.021 0.000 0.209 243 K C 2.128 178.689 176.600 -0.064 0.000 1.048 243 K CA 1.219 57.463 56.287 -0.073 0.000 0.927 243 K CB -0.174 32.275 32.500 -0.085 0.000 0.712 243 K HN 0.211 nan 8.250 nan 0.000 0.441 244 I N 1.146 121.680 120.570 -0.059 0.000 2.252 244 I HA -0.277 3.881 4.170 -0.021 0.000 0.245 244 I C 2.456 178.539 176.117 -0.055 0.000 1.102 244 I CA 1.305 62.573 61.300 -0.053 0.000 1.385 244 I CB -1.317 36.657 38.000 -0.044 0.000 1.064 244 I HN 0.408 nan 8.210 nan 0.000 0.414 245 M N 1.272 120.840 119.600 -0.054 0.000 2.073 245 M HA -0.279 4.188 4.480 -0.021 0.000 0.258 245 M C 1.855 178.083 176.300 -0.120 0.000 1.070 245 M CA 2.175 57.431 55.300 -0.073 0.000 1.103 245 M CB -0.276 32.289 32.600 -0.060 0.000 1.321 245 M HN 0.130 nan 8.290 nan 0.000 0.405 246 D N 0.532 120.865 120.400 -0.111 0.000 2.123 246 D HA -0.165 4.463 4.640 -0.021 0.000 0.196 246 D C 1.881 178.119 176.300 -0.103 0.000 0.992 246 D CA 1.418 55.344 54.000 -0.124 0.000 0.833 246 D CB -0.423 40.322 40.800 -0.090 0.000 0.954 246 D HN 0.484 nan 8.370 nan 0.000 0.455 247 K N 0.079 120.433 120.400 -0.076 0.000 2.280 247 K HA -0.046 4.262 4.320 -0.021 0.000 0.202 247 K C 2.095 178.660 176.600 -0.058 0.000 1.047 247 K CA 0.416 56.668 56.287 -0.059 0.000 0.942 247 K CB 0.073 32.544 32.500 -0.048 0.000 0.739 247 K HN 0.200 nan 8.250 nan 0.000 0.457 248 L N 0.015 121.195 121.223 -0.072 0.000 2.253 248 L HA 0.007 4.335 4.340 -0.021 0.000 0.205 248 L C 2.046 178.867 176.870 -0.081 0.000 1.078 248 L CA 0.386 55.190 54.840 -0.060 0.000 0.805 248 L CB -0.087 41.944 42.059 -0.047 0.000 0.963 248 L HN 0.091 nan 8.230 nan 0.000 0.459 249 I N -0.497 119.975 120.570 -0.164 0.000 2.286 249 I HA -0.248 3.910 4.170 -0.021 0.000 0.245 249 I C 2.748 178.792 176.117 -0.121 0.000 1.104 249 I CA 1.103 62.257 61.300 -0.244 0.000 1.397 249 I CB -0.378 37.314 38.000 -0.514 0.000 1.072 249 I HN 0.208 nan 8.210 nan 0.000 0.417 250 R N 0.759 121.198 120.500 -0.101 0.000 2.075 250 R HA -0.102 4.225 4.340 -0.021 0.000 0.232 250 R C -0.393 175.887 176.300 -0.032 0.000 1.126 250 R CA 1.373 57.438 56.100 -0.057 0.000 0.963 250 R CB 0.141 30.409 30.300 -0.053 0.000 0.858 250 R HN 0.331 nan 8.270 nan 0.000 0.435 251 D N -2.564 117.816 120.400 -0.033 0.000 2.601 251 D HA 0.210 4.837 4.640 -0.021 0.000 0.230 251 D C -0.341 175.951 176.300 -0.013 0.000 1.106 251 D CA -0.481 53.509 54.000 -0.017 0.000 0.873 251 D CB 1.569 42.361 40.800 -0.014 0.000 1.515 251 D HN 0.126 nan 8.370 nan 0.000 0.468 252 G N 0.677 109.476 108.800 -0.002 0.000 3.262 252 G HA2 0.193 4.141 3.960 -0.021 0.000 0.222 252 G HA3 0.193 4.141 3.960 -0.021 0.000 0.222 252 G C 0.314 175.212 174.900 -0.003 0.000 1.269 252 G CA 0.207 45.309 45.100 0.003 0.000 1.032 252 G HN 0.500 nan 8.290 nan 0.000 0.502 253 R N -3.377 117.116 120.500 -0.011 0.000 2.888 253 R HA 0.439 4.766 4.340 -0.021 0.000 0.277 253 R C -2.232 174.054 176.300 -0.023 0.000 0.981 253 R CA -0.931 55.159 56.100 -0.017 0.000 0.841 253 R CB 0.586 30.878 30.300 -0.012 0.000 1.405 253 R HN -0.093 nan 8.270 nan 0.000 0.472 254 V N 1.753 121.650 119.914 -0.029 0.000 2.487 254 V HA 0.500 4.607 4.120 -0.021 0.000 0.298 254 V C -0.180 175.901 176.094 -0.021 0.000 1.028 254 V CA -0.691 61.590 62.300 -0.031 0.000 0.860 254 V CB 1.584 33.379 31.823 -0.046 0.000 0.991 254 V HN 0.468 nan 8.190 nan 0.000 0.427 255 I N 5.522 126.088 120.570 -0.006 0.000 2.336 255 I HA 0.611 4.768 4.170 -0.021 0.000 0.292 255 I C 0.049 176.184 176.117 0.030 0.000 0.991 255 I CA -0.559 60.752 61.300 0.019 0.000 1.227 255 I CB 1.356 39.370 38.000 0.022 0.000 1.366 255 I HN 0.513 nan 8.210 nan 0.000 0.466 256 R N 3.424 123.966 120.500 0.070 0.000 2.795 256 R HA 0.538 4.865 4.340 -0.021 0.000 0.275 256 R C -0.134 176.259 176.300 0.156 0.000 0.981 256 R CA -0.963 55.193 56.100 0.092 0.000 0.917 256 R CB 1.886 32.236 30.300 0.082 0.000 1.202 256 R HN 0.772 nan 8.270 nan 0.000 0.469 257 G N 1.155 110.029 108.800 0.123 0.000 2.380 257 G HA2 0.090 4.038 3.960 -0.021 0.000 0.242 257 G HA3 0.090 4.038 3.960 -0.021 0.000 0.242 257 G C -1.225 173.796 174.900 0.201 0.000 1.298 257 G CA 0.364 45.536 45.100 0.121 0.000 0.878 257 G HN 0.453 nan 8.290 nan 0.000 0.542 258 Y N 1.913 122.196 120.300 -0.028 0.000 2.524 258 Y HA 0.614 5.158 4.550 -0.009 0.000 0.344 258 Y C 0.191 176.014 175.900 -0.127 0.000 1.012 258 Y CA -1.795 56.213 58.100 -0.154 0.000 1.068 258 Y CB 2.015 40.260 38.460 -0.359 0.000 1.249 258 Y HN 0.348 nan 8.280 nan 0.000 0.468 259 I N 2.273 122.366 120.570 -0.795 0.000 4.390 259 I HA 0.255 4.412 4.170 -0.021 0.000 0.334 259 I C 0.709 176.352 176.117 -0.790 0.000 1.379 259 I CA 0.383 61.317 61.300 -0.609 0.000 1.197 259 I CB 0.285 38.127 38.000 -0.263 0.000 1.396 259 I HN 1.000 nan 8.210 nan 0.000 0.511 260 G N 3.079 110.924 108.800 -1.591 0.000 2.350 260 G HA2 -0.261 3.686 3.960 -0.021 0.000 0.298 260 G HA3 -0.261 3.686 3.960 -0.021 0.000 0.298 260 G C -0.241 174.495 174.900 -0.274 0.000 1.037 260 G CA 0.624 45.249 45.100 -0.791 0.000 1.074 260 G HN 0.424 nan 8.290 nan 0.000 0.511 261 I N -0.666 119.810 120.570 -0.157 0.000 2.692 261 I HA 0.586 4.743 4.170 -0.021 0.000 0.293 261 I C 0.340 176.467 176.117 0.017 0.000 1.200 261 I CA -0.769 60.496 61.300 -0.058 0.000 1.036 261 I CB 2.544 40.496 38.000 -0.080 0.000 1.258 261 I HN 0.250 nan 8.210 nan 0.000 0.421 262 G N 3.620 112.431 108.800 0.020 0.000 2.728 262 G HA2 0.684 4.631 3.960 -0.021 0.000 0.296 262 G HA3 0.684 4.631 3.960 -0.021 0.000 0.296 262 G C -0.631 174.279 174.900 0.016 0.000 1.401 262 G CA -0.441 44.679 45.100 0.033 0.000 1.007 262 G HN 0.826 nan 8.290 nan 0.000 0.527 263 G N -0.428 108.381 108.800 0.015 0.000 2.818 263 G HA2 0.986 4.934 3.960 -0.021 0.000 0.286 263 G HA3 0.986 4.934 3.960 -0.021 0.000 0.286 263 G C -0.809 174.096 174.900 0.008 0.000 1.364 263 G CA -0.325 44.779 45.100 0.007 0.000 0.938 263 G HN 1.072 nan 8.290 nan 0.000 0.490 264 R N -0.183 120.320 120.500 0.004 0.000 2.771 264 R HA 0.732 5.060 4.340 -0.021 0.000 0.274 264 R C 0.063 176.364 176.300 0.002 0.000 0.987 264 R CA -0.614 55.489 56.100 0.004 0.000 0.908 264 R CB 0.386 30.689 30.300 0.004 0.000 1.213 264 R HN 0.803 nan 8.270 nan 0.000 0.468 281 G N -0.264 108.533 108.800 -0.004 0.000 2.320 281 G HA2 0.516 4.464 3.960 -0.021 0.000 0.296 281 G HA3 0.516 4.464 3.960 -0.021 0.000 0.296 281 G C -1.753 173.144 174.900 -0.005 0.000 1.306 281 G CA -0.577 44.520 45.100 -0.006 0.000 0.836 281 G HN 0.553 nan 8.290 nan 0.000 0.517 282 I N 1.081 121.647 120.570 -0.006 0.000 2.503 282 I HA 0.345 4.503 4.170 -0.021 0.000 0.282 282 I C 0.561 176.674 176.117 -0.007 0.000 1.059 282 I CA -0.853 60.444 61.300 -0.006 0.000 1.081 282 I CB 1.477 39.474 38.000 -0.006 0.000 1.210 282 I HN 0.445 nan 8.210 nan 0.000 0.450 283 V N 7.502 127.413 119.914 -0.005 0.000 3.566 283 V HA 0.186 4.294 4.120 -0.021 0.000 0.301 283 V C 0.045 176.135 176.094 -0.007 0.000 1.105 283 V CA 0.316 62.612 62.300 -0.006 0.000 1.142 283 V CB 1.735 33.556 31.823 -0.004 0.000 1.107 283 V HN 0.451 nan 8.190 nan 0.000 0.481 284 V N 5.152 125.060 119.914 -0.009 0.000 2.320 284 V HA 0.354 4.462 4.120 -0.021 0.000 0.268 284 V C 0.501 176.591 176.094 -0.007 0.000 1.021 284 V CA -0.616 61.678 62.300 -0.010 0.000 0.813 284 V CB 0.564 32.376 31.823 -0.019 0.000 1.054 284 V HN 0.912 nan 8.190 nan 0.000 0.444 285 N N 1.965 120.664 118.700 -0.001 0.000 2.142 285 N HA -0.079 4.649 4.740 -0.021 0.000 0.186 285 N C 0.863 176.374 175.510 0.002 0.000 1.023 285 N CA 1.041 54.091 53.050 0.001 0.000 0.852 285 N CB 0.279 38.769 38.487 0.005 0.000 0.998 285 N HN 0.735 nan 8.380 nan 0.000 0.424 286 E N 0.579 120.782 120.200 0.004 0.000 2.248 286 E HA 0.336 4.674 4.350 -0.021 0.000 0.267 286 E C -1.559 175.040 176.600 -0.001 0.000 0.877 286 E CA -0.473 55.930 56.400 0.006 0.000 0.759 286 E CB 2.038 31.749 29.700 0.018 0.000 1.182 286 E HN -0.236 nan 8.360 nan 0.000 0.418 287 V N 3.304 123.214 119.914 -0.007 0.000 2.357 287 V HA 0.159 4.267 4.120 -0.021 0.000 0.281 287 V C 0.334 176.419 176.094 -0.015 0.000 1.015 287 V CA -0.833 61.453 62.300 -0.024 0.000 0.827 287 V CB 1.129 32.932 31.823 -0.033 0.000 1.018 287 V HN 0.713 nan 8.190 nan 0.000 0.432 288 S N 6.896 122.592 115.700 -0.005 0.000 2.575 288 S HA 0.143 4.601 4.470 -0.021 0.000 0.295 288 S C -2.101 172.500 174.600 0.002 0.000 1.267 288 S CA -0.472 57.746 58.200 0.030 0.000 1.074 288 S CB 0.390 63.663 63.200 0.122 0.000 0.829 288 S HN 0.562 nan 8.310 nan 0.000 0.497 289 P HA 0.155 nan 4.420 nan 0.000 0.268 289 P C 0.228 177.529 177.300 0.003 0.000 1.204 289 P CA 0.472 63.574 63.100 0.002 0.000 0.768 289 P CB 0.298 32.003 31.700 0.008 0.000 0.842 290 D N 0.949 121.343 120.400 -0.009 0.000 3.039 290 D HA -0.152 4.475 4.640 -0.021 0.000 0.222 290 D C 0.558 176.848 176.300 -0.016 0.000 1.179 290 D CA 1.671 55.664 54.000 -0.010 0.000 0.880 290 D CB -1.205 39.596 40.800 0.001 0.000 1.115 290 D HN 0.517 nan 8.370 nan 0.000 0.416 291 G N -0.793 107.984 108.800 -0.037 0.000 2.588 291 G HA2 0.418 4.366 3.960 -0.021 0.000 0.281 291 G HA3 0.418 4.366 3.960 -0.021 0.000 0.281 291 G C -1.334 173.482 174.900 -0.141 0.000 1.236 291 G CA -0.391 44.653 45.100 -0.092 0.000 0.969 291 G HN 0.041 nan 8.290 nan 0.000 0.504 292 P HA -0.136 nan 4.420 nan 0.000 0.215 292 P C 1.932 179.139 177.300 -0.156 0.000 1.157 292 P CA 2.366 65.356 63.100 -0.183 0.000 0.874 292 P CB 0.161 31.709 31.700 -0.254 0.000 0.790 293 A N -0.750 121.953 122.820 -0.194 0.000 2.067 293 A HA 0.136 4.444 4.320 -0.021 0.000 0.217 293 A C 2.230 179.755 177.584 -0.098 0.000 1.156 293 A CA 1.355 53.309 52.037 -0.137 0.000 0.683 293 A CB -1.313 17.597 19.000 -0.149 0.000 0.808 293 A HN 0.170 nan 8.150 nan 0.000 0.455 294 A N 1.009 123.770 122.820 -0.098 0.000 1.877 294 A HA -0.210 4.097 4.320 -0.021 0.000 0.216 294 A C 1.809 179.363 177.584 -0.051 0.000 1.186 294 A CA 1.696 53.695 52.037 -0.064 0.000 0.620 294 A CB -0.808 18.160 19.000 -0.054 0.000 0.822 294 A HN 0.693 nan 8.150 nan 0.000 0.443 295 N N 0.021 118.689 118.700 -0.053 0.000 2.396 295 N HA 0.055 4.782 4.740 -0.021 0.000 0.180 295 N C 1.591 177.076 175.510 -0.041 0.000 1.028 295 N CA 0.680 53.705 53.050 -0.041 0.000 0.893 295 N CB -0.146 38.318 38.487 -0.039 0.000 0.967 295 N HN 0.505 nan 8.380 nan 0.000 0.440 296 A N 0.455 123.245 122.820 -0.051 0.000 2.119 296 A HA 0.282 4.590 4.320 -0.021 0.000 0.216 296 A C 1.771 179.332 177.584 -0.039 0.000 1.152 296 A CA 0.952 52.962 52.037 -0.046 0.000 0.708 296 A CB -0.280 18.686 19.000 -0.056 0.000 0.805 296 A HN 0.320 nan 8.150 nan 0.000 0.460 297 G N -0.975 107.802 108.800 -0.039 0.000 2.157 297 G HA2 -0.202 3.745 3.960 -0.021 0.000 0.239 297 G HA3 -0.202 3.745 3.960 -0.021 0.000 0.239 297 G C 0.141 175.022 174.900 -0.032 0.000 0.982 297 G CA 0.038 45.119 45.100 -0.032 0.000 0.650 297 G HN 0.474 nan 8.290 nan 0.000 0.527 298 I N 1.620 122.166 120.570 -0.040 0.000 2.662 298 I HA 0.089 4.246 4.170 -0.021 0.000 0.285 298 I C 1.212 177.309 176.117 -0.034 0.000 1.161 298 I CA 0.442 61.719 61.300 -0.039 0.000 1.415 298 I CB 0.384 38.354 38.000 -0.050 0.000 1.385 298 I HN 0.283 nan 8.210 nan 0.000 0.552 299 Q N 4.251 124.035 119.800 -0.027 0.000 2.162 299 Q HA 0.457 4.784 4.340 -0.021 0.000 0.197 299 Q C -0.408 175.580 176.000 -0.020 0.000 1.013 299 Q CA -0.733 55.057 55.803 -0.022 0.000 1.040 299 Q CB 1.892 30.620 28.738 -0.017 0.000 1.114 299 Q HN 0.538 nan 8.270 nan 0.000 0.547 300 V N 1.167 121.071 119.914 -0.015 0.000 2.743 300 V HA 0.144 4.251 4.120 -0.021 0.000 0.301 300 V C -0.279 175.808 176.094 -0.011 0.000 1.057 300 V CA 0.012 62.305 62.300 -0.013 0.000 1.006 300 V CB 0.866 32.683 31.823 -0.009 0.000 1.024 300 V HN 0.910 nan 8.190 nan 0.000 0.473 301 N N 1.463 120.158 118.700 -0.009 0.000 2.965 301 N HA -0.144 4.583 4.740 -0.021 0.000 0.232 301 N C -0.283 175.221 175.510 -0.009 0.000 0.913 301 N CA 1.441 54.487 53.050 -0.007 0.000 0.981 301 N CB -1.473 37.010 38.487 -0.006 0.000 1.077 301 N HN 1.037 nan 8.380 nan 0.000 0.589 302 D N 0.711 121.104 120.400 -0.011 0.000 2.256 302 D HA 0.405 5.033 4.640 -0.021 0.000 0.250 302 D C 0.333 176.625 176.300 -0.012 0.000 1.093 302 D CA -0.516 53.477 54.000 -0.012 0.000 0.882 302 D CB 1.029 41.820 40.800 -0.015 0.000 1.185 302 D HN 0.139 nan 8.370 nan 0.000 0.437 303 L N 2.012 123.229 121.223 -0.011 0.000 2.326 303 L HA 0.402 4.729 4.340 -0.021 0.000 0.278 303 L C -0.512 176.350 176.870 -0.012 0.000 1.092 303 L CA -0.434 54.400 54.840 -0.010 0.000 0.810 303 L CB 0.583 42.637 42.059 -0.008 0.000 1.153 303 L HN 0.432 nan 8.230 nan 0.000 0.439 304 I N 5.825 126.387 120.570 -0.013 0.000 2.392 304 I HA 0.192 4.350 4.170 -0.021 0.000 0.295 304 I C 0.270 176.380 176.117 -0.012 0.000 0.985 304 I CA -0.339 60.952 61.300 -0.015 0.000 1.221 304 I CB 1.605 39.594 38.000 -0.018 0.000 1.366 304 I HN 0.679 nan 8.210 nan 0.000 0.467 305 I N 2.970 123.533 120.570 -0.012 0.000 2.899 305 I HA 0.034 4.191 4.170 -0.021 0.000 0.257 305 I C 0.698 176.809 176.117 -0.011 0.000 1.115 305 I CA 0.673 61.967 61.300 -0.010 0.000 1.451 305 I CB 0.076 38.070 38.000 -0.010 0.000 1.251 305 I HN 0.646 nan 8.210 nan 0.000 0.456 306 S N -0.362 115.330 115.700 -0.012 0.000 2.564 306 S HA 0.816 5.274 4.470 -0.021 0.000 0.274 306 S C -0.976 173.615 174.600 -0.015 0.000 1.124 306 S CA -0.663 57.530 58.200 -0.012 0.000 0.869 306 S CB 2.263 65.456 63.200 -0.011 0.000 1.105 306 S HN -0.153 nan 8.310 nan 0.000 0.472 307 V N 2.137 122.043 119.914 -0.015 0.000 2.525 307 V HA 0.503 4.610 4.120 -0.021 0.000 0.299 307 V C -0.459 175.625 176.094 -0.015 0.000 1.034 307 V CA -0.266 62.024 62.300 -0.017 0.000 0.863 307 V CB 1.220 33.032 31.823 -0.018 0.000 0.999 307 V HN 1.193 nan 8.190 nan 0.000 0.423 308 D N 4.943 125.333 120.400 -0.016 0.000 2.697 308 D HA -0.207 4.420 4.640 -0.021 0.000 0.238 308 D C 0.971 177.264 176.300 -0.012 0.000 1.152 308 D CA 1.304 55.296 54.000 -0.014 0.000 0.666 308 D CB -0.800 39.992 40.800 -0.013 0.000 1.037 308 D HN 0.879 nan 8.370 nan 0.000 0.423 309 N N -1.946 116.747 118.700 -0.012 0.000 2.929 309 N HA -0.220 4.507 4.740 -0.021 0.000 0.234 309 N C -0.587 174.917 175.510 -0.010 0.000 0.908 309 N CA 1.467 54.511 53.050 -0.010 0.000 0.993 309 N CB -0.610 37.871 38.487 -0.010 0.000 1.075 309 N HN 0.474 nan 8.380 nan 0.000 0.603 310 K N 1.040 121.434 120.400 -0.010 0.000 2.293 310 K HA 0.455 4.763 4.320 -0.021 0.000 0.267 310 K C -2.384 174.210 176.600 -0.010 0.000 1.010 310 K CA -1.816 54.465 56.287 -0.010 0.000 0.875 310 K CB 1.143 33.637 32.500 -0.010 0.000 1.106 310 K HN -0.004 nan 8.250 nan 0.000 0.450 311 P HA -0.071 nan 4.420 nan 0.000 0.267 311 P C -0.569 176.726 177.300 -0.008 0.000 1.201 311 P CA 0.065 63.160 63.100 -0.008 0.000 0.775 311 P CB 0.496 32.192 31.700 -0.007 0.000 0.854 312 A N 2.834 125.649 122.820 -0.008 0.000 3.079 312 A HA 0.245 4.553 4.320 -0.021 0.000 0.315 312 A C 0.902 178.482 177.584 -0.006 0.000 1.334 312 A CA -0.175 51.857 52.037 -0.008 0.000 1.048 312 A CB -1.169 17.825 19.000 -0.009 0.000 1.156 312 A HN 0.365 nan 8.150 nan 0.000 0.523 313 I N 0.255 120.821 120.570 -0.006 0.000 2.206 313 I HA -0.037 4.120 4.170 -0.021 0.000 0.239 313 I C 1.562 177.676 176.117 -0.004 0.000 1.078 313 I CA 1.539 62.837 61.300 -0.005 0.000 1.367 313 I CB -0.093 37.904 38.000 -0.005 0.000 1.078 313 I HN 0.422 nan 8.210 nan 0.000 0.413 314 S N 0.079 115.776 115.700 -0.005 0.000 2.462 314 S HA 0.583 5.040 4.470 -0.021 0.000 0.294 314 S C 0.818 175.415 174.600 -0.005 0.000 1.144 314 S CA -0.414 57.783 58.200 -0.005 0.000 1.088 314 S CB 1.234 64.430 63.200 -0.007 0.000 1.009 314 S HN 0.278 nan 8.310 nan 0.000 0.484 315 A N 4.908 127.726 122.820 -0.003 0.000 2.252 315 A HA 0.250 4.557 4.320 -0.021 0.000 0.207 315 A C 1.232 178.815 177.584 -0.002 0.000 1.194 315 A CA 0.491 52.528 52.037 -0.001 0.000 0.809 315 A CB -0.415 18.586 19.000 0.002 0.000 0.814 315 A HN 0.840 nan 8.150 nan 0.000 0.482 316 L N -2.393 118.826 121.223 -0.007 0.000 2.445 316 L HA 0.127 4.454 4.340 -0.021 0.000 0.207 316 L C 2.231 179.090 176.870 -0.017 0.000 1.053 316 L CA 0.741 55.572 54.840 -0.014 0.000 0.841 316 L CB -0.142 41.905 42.059 -0.020 0.000 1.074 316 L HN 0.334 nan 8.230 nan 0.000 0.479 317 E N 0.152 120.343 120.200 -0.015 0.000 2.347 317 E HA -0.119 4.218 4.350 -0.021 0.000 0.196 317 E C 1.722 178.314 176.600 -0.013 0.000 1.008 317 E CA 1.267 57.657 56.400 -0.017 0.000 0.852 317 E CB 0.043 29.734 29.700 -0.016 0.000 0.783 317 E HN 0.242 nan 8.360 nan 0.000 0.505 318 T N 0.438 114.988 114.554 -0.007 0.000 2.901 318 T HA -0.048 4.289 4.350 -0.021 0.000 0.252 318 T C 1.733 176.436 174.700 0.005 0.000 1.035 318 T CA 1.179 63.277 62.100 -0.003 0.000 1.142 318 T CB -0.209 68.658 68.868 -0.003 0.000 0.869 318 T HN 0.413 nan 8.240 nan 0.000 0.442 319 M N 0.828 120.434 119.600 0.010 0.000 2.539 319 M HA 0.248 4.716 4.480 -0.021 0.000 0.261 319 M C 2.162 178.476 176.300 0.024 0.000 1.069 319 M CA 1.145 56.463 55.300 0.030 0.000 1.081 319 M CB -0.465 32.157 32.600 0.037 0.000 1.412 319 M HN 0.160 nan 8.290 nan 0.000 0.482 320 A N 0.611 123.432 122.820 0.001 0.000 1.943 320 A HA -0.072 4.235 4.320 -0.021 0.000 0.213 320 A C 2.198 179.779 177.584 -0.006 0.000 1.181 320 A CA 1.024 53.054 52.037 -0.011 0.000 0.653 320 A CB -0.532 18.450 19.000 -0.030 0.000 0.833 320 A HN 0.666 nan 8.150 nan 0.000 0.451 321 Q N 0.217 120.015 119.800 -0.004 0.000 2.050 321 Q HA -0.128 4.199 4.340 -0.021 0.000 0.202 321 Q C 1.786 177.790 176.000 0.006 0.000 0.980 321 Q CA 2.079 57.880 55.803 -0.004 0.000 0.840 321 Q CB -0.208 28.526 28.738 -0.006 0.000 0.898 321 Q HN 0.357 nan 8.270 nan 0.000 0.424 322 V N 1.288 121.212 119.914 0.017 0.000 2.469 322 V HA -0.255 3.852 4.120 -0.021 0.000 0.251 322 V C 2.355 178.480 176.094 0.051 0.000 1.064 322 V CA 1.678 63.995 62.300 0.029 0.000 1.066 322 V CB -1.029 30.817 31.823 0.037 0.000 0.667 322 V HN 0.504 nan 8.190 nan 0.000 0.461 323 A N -0.490 122.362 122.820 0.054 0.000 2.014 323 A HA -0.118 4.189 4.320 -0.021 0.000 0.218 323 A C 2.188 179.790 177.584 0.031 0.000 1.163 323 A CA 1.183 53.256 52.037 0.060 0.000 0.652 323 A CB -0.238 18.784 19.000 0.036 0.000 0.808 323 A HN 0.528 nan 8.150 nan 0.000 0.449 324 E N 0.137 120.345 120.200 0.013 0.000 2.112 324 E HA 0.019 4.357 4.350 -0.021 0.000 0.190 324 E C 0.496 177.099 176.600 0.005 0.000 0.979 324 E CA 0.137 56.537 56.400 0.001 0.000 0.814 324 E CB -0.374 29.320 29.700 -0.009 0.000 0.762 324 E HN 0.647 nan 8.360 nan 0.000 0.460 325 I N 3.331 123.907 120.570 0.010 0.000 2.752 325 I HA -0.100 4.058 4.170 -0.021 0.000 0.286 325 I C 0.676 176.802 176.117 0.014 0.000 1.180 325 I CA 0.271 61.576 61.300 0.008 0.000 1.404 325 I CB 0.078 38.081 38.000 0.005 0.000 1.389 325 I HN -0.218 nan 8.210 nan 0.000 0.549 326 R N 7.527 128.032 120.500 0.008 0.000 2.502 326 R HA 0.104 4.431 4.340 -0.021 0.000 0.292 326 R C -2.224 174.084 176.300 0.014 0.000 0.998 326 R CA -1.469 54.637 56.100 0.011 0.000 1.056 326 R CB -0.294 30.009 30.300 0.004 0.000 0.939 326 R HN 0.305 nan 8.270 nan 0.000 0.411 327 P HA -0.092 nan 4.420 nan 0.000 0.261 327 P C 0.691 177.998 177.300 0.013 0.000 1.183 327 P CA 1.062 64.178 63.100 0.025 0.000 0.761 327 P CB 0.684 32.407 31.700 0.037 0.000 0.785 328 G N 1.910 110.714 108.800 0.006 0.000 2.436 328 G HA2 -0.196 3.752 3.960 -0.021 0.000 0.204 328 G HA3 -0.196 3.752 3.960 -0.021 0.000 0.204 328 G C 0.382 175.279 174.900 -0.005 0.000 1.026 328 G CA -0.227 44.873 45.100 -0.000 0.000 0.658 328 G HN 0.544 nan 8.290 nan 0.000 0.499 329 S N 0.270 115.968 115.700 -0.004 0.000 2.558 329 S HA 0.410 4.867 4.470 -0.021 0.000 0.287 329 S C 0.431 175.023 174.600 -0.013 0.000 1.321 329 S CA 0.311 58.506 58.200 -0.007 0.000 1.048 329 S CB 1.735 64.931 63.200 -0.006 0.000 0.844 329 S HN 0.880 nan 8.310 nan 0.000 0.512 330 V N 4.492 124.398 119.914 -0.014 0.000 2.398 330 V HA 0.559 4.667 4.120 -0.021 0.000 0.286 330 V C 0.169 176.253 176.094 -0.018 0.000 1.026 330 V CA -0.553 61.736 62.300 -0.018 0.000 0.868 330 V CB 0.678 32.492 31.823 -0.016 0.000 0.982 330 V HN 0.764 nan 8.190 nan 0.000 0.443 331 I N 2.955 123.512 120.570 -0.022 0.000 2.828 331 I HA 0.788 4.945 4.170 -0.021 0.000 0.302 331 I C -2.963 173.140 176.117 -0.023 0.000 1.101 331 I CA -2.861 58.426 61.300 -0.021 0.000 1.031 331 I CB 2.772 40.760 38.000 -0.021 0.000 1.231 331 I HN 0.337 nan 8.210 nan 0.000 0.427 332 P HA 0.382 nan 4.420 nan 0.000 0.285 332 P C -1.030 176.257 177.300 -0.022 0.000 1.259 332 P CA -0.426 62.662 63.100 -0.020 0.000 0.794 332 P CB 1.526 33.216 31.700 -0.016 0.000 0.940 333 V N 4.084 123.983 119.914 -0.024 0.000 2.462 333 V HA 0.170 4.278 4.120 -0.021 0.000 0.288 333 V C -0.030 176.051 176.094 -0.023 0.000 1.020 333 V CA -0.711 61.574 62.300 -0.026 0.000 0.857 333 V CB 1.921 33.724 31.823 -0.034 0.000 1.013 333 V HN 0.236 nan 8.190 nan 0.000 0.431 334 V N 5.684 125.586 119.914 -0.019 0.000 2.583 334 V HA 0.620 4.728 4.120 -0.021 0.000 0.287 334 V C 0.101 176.185 176.094 -0.017 0.000 1.051 334 V CA -0.311 61.979 62.300 -0.017 0.000 1.010 334 V CB 1.594 33.409 31.823 -0.014 0.000 0.988 334 V HN 0.764 nan 8.190 nan 0.000 0.478 335 V N 3.252 123.156 119.914 -0.016 0.000 2.808 335 V HA 0.615 4.722 4.120 -0.021 0.000 0.308 335 V C -0.622 175.464 176.094 -0.013 0.000 1.099 335 V CA -0.959 61.331 62.300 -0.016 0.000 0.920 335 V CB 2.274 34.086 31.823 -0.019 0.000 1.014 335 V HN 0.649 nan 8.190 nan 0.000 0.425 336 M N 4.753 124.346 119.600 -0.012 0.000 2.206 336 M HA 0.504 4.972 4.480 -0.021 0.000 0.353 336 M C -0.187 176.107 176.300 -0.010 0.000 1.242 336 M CA 0.139 55.433 55.300 -0.010 0.000 1.179 336 M CB 0.202 32.797 32.600 -0.008 0.000 1.374 336 M HN 0.894 nan 8.290 nan 0.000 0.427 337 R N 2.769 123.263 120.500 -0.010 0.000 2.387 337 R HA 0.271 4.598 4.340 -0.021 0.000 0.314 337 R C -0.660 175.635 176.300 -0.008 0.000 0.958 337 R CA -0.108 55.986 56.100 -0.010 0.000 0.846 337 R CB 0.863 31.157 30.300 -0.011 0.000 1.147 337 R HN 0.613 nan 8.270 nan 0.000 0.447 338 D N 2.761 123.156 120.400 -0.007 0.000 2.811 338 D HA -0.219 4.408 4.640 -0.021 0.000 0.231 338 D C -0.263 176.033 176.300 -0.006 0.000 1.157 338 D CA 1.912 55.908 54.000 -0.006 0.000 0.716 338 D CB -0.847 39.949 40.800 -0.007 0.000 1.077 338 D HN 0.903 nan 8.370 nan 0.000 0.428 339 D N -2.997 117.399 120.400 -0.006 0.000 2.947 339 D HA -0.194 4.434 4.640 -0.021 0.000 0.224 339 D C -0.156 176.140 176.300 -0.006 0.000 1.132 339 D CA 1.862 55.858 54.000 -0.006 0.000 0.801 339 D CB -1.084 39.714 40.800 -0.005 0.000 1.097 339 D HN 0.885 nan 8.370 nan 0.000 0.431 340 K N 0.200 120.596 120.400 -0.007 0.000 2.426 340 K HA 0.702 5.009 4.320 -0.021 0.000 0.251 340 K C -0.214 176.381 176.600 -0.008 0.000 0.941 340 K CA -0.398 55.884 56.287 -0.007 0.000 0.808 340 K CB 1.452 33.948 32.500 -0.008 0.000 1.265 340 K HN 0.271 nan 8.250 nan 0.000 0.432 341 Q N 1.771 121.566 119.800 -0.008 0.000 2.274 341 Q HA 0.614 4.941 4.340 -0.021 0.000 0.256 341 Q C -1.180 174.814 176.000 -0.010 0.000 0.927 341 Q CA -0.489 55.309 55.803 -0.009 0.000 0.939 341 Q CB 0.422 29.155 28.738 -0.009 0.000 1.201 341 Q HN 0.630 nan 8.270 nan 0.000 0.426 342 L N 4.302 125.518 121.223 -0.012 0.000 2.415 342 L HA 0.347 4.674 4.340 -0.021 0.000 0.268 342 L C -0.279 176.582 176.870 -0.015 0.000 0.984 342 L CA -0.907 53.925 54.840 -0.013 0.000 0.853 342 L CB 1.777 43.827 42.059 -0.014 0.000 1.215 342 L HN 0.686 nan 8.230 nan 0.000 0.419 343 T N 1.424 115.970 114.554 -0.014 0.000 2.727 343 T HA 0.576 4.914 4.350 -0.021 0.000 0.295 343 T C -0.047 174.642 174.700 -0.018 0.000 0.915 343 T CA -0.412 61.678 62.100 -0.016 0.000 1.066 343 T CB 0.488 69.348 68.868 -0.014 0.000 0.891 343 T HN 0.285 nan 8.240 nan 0.000 0.516 344 L N 2.547 123.758 121.223 -0.021 0.000 2.387 344 L HA 0.547 4.875 4.340 -0.021 0.000 0.266 344 L C 0.378 177.233 176.870 -0.025 0.000 1.059 344 L CA -1.112 53.713 54.840 -0.024 0.000 0.801 344 L CB 1.673 43.715 42.059 -0.029 0.000 1.223 344 L HN 0.674 nan 8.230 nan 0.000 0.456 345 Q N 1.311 121.095 119.800 -0.026 0.000 2.341 345 Q HA 0.555 4.882 4.340 -0.021 0.000 0.268 345 Q C -1.745 174.235 176.000 -0.033 0.000 1.013 345 Q CA -0.407 55.380 55.803 -0.027 0.000 0.798 345 Q CB 2.152 30.876 28.738 -0.022 0.000 1.253 345 Q HN 0.439 nan 8.270 nan 0.000 0.457 346 V N 3.947 123.838 119.914 -0.038 0.000 2.588 346 V HA 0.597 4.704 4.120 -0.021 0.000 0.304 346 V C -0.705 175.362 176.094 -0.045 0.000 1.042 346 V CA -0.276 61.995 62.300 -0.049 0.000 0.877 346 V CB 2.194 33.978 31.823 -0.064 0.000 0.996 346 V HN 0.946 nan 8.190 nan 0.000 0.425 347 T N 6.124 120.650 114.554 -0.046 0.000 2.728 347 T HA 0.511 4.849 4.350 -0.021 0.000 0.296 347 T C -0.028 174.644 174.700 -0.046 0.000 0.940 347 T CA -0.600 61.477 62.100 -0.037 0.000 1.013 347 T CB 0.363 69.214 68.868 -0.029 0.000 0.912 347 T HN 0.458 nan 8.240 nan 0.000 0.484 348 I N 3.931 124.478 120.570 -0.037 0.000 2.648 348 I HA 0.155 4.312 4.170 -0.021 0.000 0.284 348 I C 0.646 176.755 176.117 -0.013 0.000 1.153 348 I CA 0.117 61.396 61.300 -0.035 0.000 1.426 348 I CB 0.330 38.320 38.000 -0.015 0.000 1.381 348 I HN 0.730 nan 8.210 nan 0.000 0.571 349 Q N 4.660 124.459 119.800 -0.001 0.000 2.445 349 Q HA 0.382 4.709 4.340 -0.021 0.000 0.281 349 Q C -0.341 175.714 176.000 0.093 0.000 1.101 349 Q CA -0.928 54.899 55.803 0.039 0.000 0.833 349 Q CB 1.326 30.088 28.738 0.041 0.000 1.416 349 Q HN 0.657 nan 8.270 nan 0.000 0.451 350 E N 0.150 120.403 120.200 0.089 0.000 2.383 350 E HA 0.099 4.437 4.350 -0.021 0.000 0.264 350 E C -1.036 175.649 176.600 0.142 0.000 1.050 350 E CA -0.471 55.995 56.400 0.111 0.000 0.896 350 E CB 0.522 30.267 29.700 0.075 0.000 0.982 350 E HN 0.510 nan 8.360 nan 0.000 0.424 351 Y N 2.836 123.152 120.300 0.027 0.000 2.610 351 Y HA 0.079 4.619 4.550 -0.017 0.000 0.332 351 Y C -1.727 174.080 175.900 -0.156 0.000 1.201 351 Y CA -1.708 56.320 58.100 -0.119 0.000 1.465 351 Y CB 0.534 38.915 38.460 -0.132 0.000 1.283 351 Y HN 0.523 nan 8.280 nan 0.000 0.563 352 P HA -0.068 nan 4.420 nan 0.000 0.263 352 P C -0.603 176.743 177.300 0.076 0.000 1.175 352 P CA 0.395 63.488 63.100 -0.011 0.000 0.761 352 P CB 0.283 31.910 31.700 -0.121 0.000 0.794 353 A N 0.000 122.838 122.820 0.031 0.000 2.254 353 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 353 A CA 0.000 52.046 52.037 0.015 0.000 0.836 353 A CB 0.000 19.004 19.000 0.007 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486