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 1cki_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELRXXXVGN RYRLGRKIGS GSFGDIYLGT DIAAGEEVAI KLECVKTKHP DATA SEQUENCE QLHIESKIYK MMQGGVGIPT IRWCGAEGDY NVMVMELLGP SLEDLFNFCS DATA SEQUENCE RKFSLKTVLL LADQMISRIE YIHSKNFIHR DVKPDNFLMG XXLGKKGNLV DATA SEQUENCE YIIDFGLAKK YRDARTHQHI PYRENKNLTG TARYASINTH LGIEQSRRDD DATA SEQUENCE LESLGYVLMY FNLGSLPWQG LXXXXXXXKY ERISEKKMST PIEVLCKGYP DATA SEQUENCE SEFATYLNFC RSLRFDDKPD YSYLRQLFRN LFHRQGFSYD YVFDWNMLKF DATA SEQUENCE GASR 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 1.185 121.382 120.200 -0.005 0.000 2.360 2 E HA 0.392 4.742 4.350 -0.000 0.000 0.269 2 E C -1.183 175.412 176.600 -0.008 0.000 1.022 2 E CA -0.496 55.900 56.400 -0.006 0.000 0.887 2 E CB 0.937 30.631 29.700 -0.010 0.000 0.990 2 E HN 0.476 nan 8.360 nan 0.000 0.426 3 L N 5.555 126.774 121.223 -0.006 0.000 2.290 3 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 3 L C -0.512 176.348 176.870 -0.017 0.000 1.078 3 L CA 0.335 55.169 54.840 -0.011 0.000 0.815 3 L CB 0.448 42.500 42.059 -0.012 0.000 1.162 3 L HN 0.596 nan 8.230 nan 0.000 0.435 9 G N 4.942 113.761 108.800 0.032 0.000 2.609 9 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.288 9 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.288 9 G C 0.374 175.194 174.900 -0.134 0.000 1.211 9 G CA 1.312 46.383 45.100 -0.049 0.000 0.963 9 G HN 1.063 nan 8.290 nan 0.000 0.541 10 N N 0.216 118.739 118.700 -0.296 0.000 2.104 10 N HA 0.213 4.953 4.740 -0.000 0.000 0.227 10 N C 1.509 176.830 175.510 -0.315 0.000 1.321 10 N CA 0.472 53.371 53.050 -0.251 0.000 0.877 10 N CB 0.613 38.959 38.487 -0.236 0.000 1.117 10 N HN 0.614 nan 8.380 nan 0.000 0.486 11 R N -0.591 119.614 120.500 -0.492 0.000 2.591 11 R HA 0.162 4.502 4.340 -0.000 0.000 0.288 11 R C -0.949 175.012 176.300 -0.566 0.000 0.947 11 R CA -0.085 55.688 56.100 -0.544 0.000 1.085 11 R CB -0.275 29.613 30.300 -0.688 0.000 1.618 11 R HN 0.032 nan 8.270 nan 0.000 0.524 12 Y N 3.254 123.439 120.300 -0.192 0.000 2.535 12 Y HA 0.391 4.941 4.550 -0.000 0.000 0.349 12 Y C 0.669 176.514 175.900 -0.093 0.000 0.992 12 Y CA -1.041 56.980 58.100 -0.132 0.000 1.248 12 Y CB 0.644 39.027 38.460 -0.129 0.000 1.124 12 Y HN -0.186 nan 8.280 nan 0.000 0.520 13 R N 3.847 124.379 120.500 0.053 0.000 2.370 13 R HA 0.179 4.519 4.340 -0.000 0.000 0.309 13 R C -0.827 175.496 176.300 0.038 0.000 1.059 13 R CA -0.588 55.524 56.100 0.020 0.000 0.981 13 R CB 0.308 30.610 30.300 0.003 0.000 0.972 13 R HN 0.630 nan 8.270 nan 0.000 0.437 14 L N 4.171 125.403 121.223 0.015 0.000 2.397 14 L HA 0.411 4.750 4.340 -0.000 0.000 0.271 14 L C 0.360 177.253 176.870 0.038 0.000 1.148 14 L CA 0.721 55.567 54.840 0.010 0.000 0.825 14 L CB 1.482 43.507 42.059 -0.058 0.000 1.117 14 L HN 0.820 nan 8.230 nan 0.000 0.456 15 G N 3.426 112.275 108.800 0.081 0.000 3.262 15 G HA2 0.422 4.381 3.960 -0.000 0.000 0.229 15 G HA3 0.422 4.381 3.960 -0.000 0.000 0.229 15 G C -0.934 174.052 174.900 0.143 0.000 1.280 15 G CA -0.924 44.225 45.100 0.082 0.000 0.951 15 G HN 0.795 nan 8.290 nan 0.000 0.589 16 R N 0.193 120.736 120.500 0.073 0.000 2.811 16 R HA 0.192 4.532 4.340 -0.000 0.000 0.265 16 R C 0.131 176.387 176.300 -0.072 0.000 1.026 16 R CA -0.126 55.992 56.100 0.030 0.000 1.142 16 R CB 0.408 30.700 30.300 -0.014 0.000 1.027 16 R HN 0.343 nan 8.270 nan 0.000 0.465 17 K N 5.143 125.382 120.400 -0.268 0.000 2.292 17 K HA 0.081 4.401 4.320 -0.000 0.000 0.290 17 K C 0.983 177.376 176.600 -0.346 0.000 1.083 17 K CA -0.251 55.632 56.287 -0.673 0.000 0.918 17 K CB 0.226 32.275 32.500 -0.752 0.000 1.089 17 K HN 0.734 nan 8.250 nan 0.000 0.473 18 I N 0.620 121.023 120.570 -0.278 0.000 3.428 18 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 18 I C 0.689 176.720 176.117 -0.144 0.000 1.287 18 I CA -0.165 61.038 61.300 -0.161 0.000 1.396 18 I CB -0.018 37.916 38.000 -0.111 0.000 1.062 18 I HN 0.659 nan 8.210 nan 0.000 0.471 19 G N 0.868 109.559 108.800 -0.182 0.000 2.341 19 G HA2 0.307 4.267 3.960 -0.000 0.000 0.293 19 G HA3 0.307 4.267 3.960 -0.000 0.000 0.293 19 G C -1.073 173.765 174.900 -0.104 0.000 1.298 19 G CA -0.077 44.952 45.100 -0.119 0.000 0.868 19 G HN 0.371 nan 8.290 nan 0.000 0.540 20 S N -1.463 114.206 115.700 -0.052 0.000 2.759 20 S HA 0.997 5.466 4.470 -0.000 0.000 0.310 20 S C 0.412 175.009 174.600 -0.005 0.000 1.123 20 S CA 0.276 58.468 58.200 -0.015 0.000 0.959 20 S CB 1.888 65.090 63.200 0.004 0.000 1.172 20 S HN 2.413 nan 8.310 nan 0.000 0.539 21 G N -0.158 108.652 108.800 0.017 0.000 2.753 21 G HA2 0.478 4.438 3.960 -0.000 0.000 0.303 21 G HA3 0.478 4.438 3.960 -0.000 0.000 0.303 21 G C 0.451 175.361 174.900 0.016 0.000 1.242 21 G CA 0.077 45.173 45.100 -0.006 0.000 0.810 21 G HN 1.101 nan 8.290 nan 0.000 0.515 22 S N -0.659 115.020 115.700 -0.034 0.000 2.356 22 S HA 0.164 4.634 4.470 -0.000 0.000 0.219 22 S C 0.944 175.708 174.600 0.274 0.000 1.036 22 S CA 0.896 59.114 58.200 0.029 0.000 0.965 22 S CB -0.210 62.894 63.200 -0.161 0.000 0.864 22 S HN 0.226 nan 8.310 nan 0.000 0.471 23 F N 3.852 123.812 119.950 0.017 0.000 2.733 23 F HA 0.607 5.134 4.527 -0.000 0.000 0.344 23 F C 1.624 177.451 175.800 0.045 0.000 1.179 23 F CA -0.533 57.478 58.000 0.020 0.000 1.316 23 F CB -0.907 38.098 39.000 0.008 0.000 1.577 23 F HN 0.606 nan 8.300 nan 0.000 0.591 24 G N 0.683 109.620 108.800 0.229 0.000 2.466 24 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 24 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 24 G C -0.987 173.995 174.900 0.136 0.000 1.237 24 G CA -0.783 44.421 45.100 0.173 0.000 0.954 24 G HN 0.206 nan 8.290 nan 0.000 0.580 25 D N -0.092 120.403 120.400 0.157 0.000 2.340 25 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 25 D C -0.427 175.966 176.300 0.156 0.000 1.001 25 D CA -0.239 53.832 54.000 0.119 0.000 0.888 25 D CB 1.946 42.821 40.800 0.125 0.000 1.310 25 D HN 0.348 nan 8.370 nan 0.000 0.474 26 I N 1.522 122.114 120.570 0.037 0.000 2.377 26 I HA 0.248 4.417 4.170 -0.000 0.000 0.293 26 I C -0.704 175.392 176.117 -0.034 0.000 0.987 26 I CA -0.466 60.866 61.300 0.053 0.000 1.185 26 I CB 0.752 38.743 38.000 -0.015 0.000 1.341 26 I HN 0.162 nan 8.210 nan 0.000 0.455 27 Y N 4.884 125.151 120.300 -0.056 0.000 2.524 27 Y HA 0.567 5.117 4.550 -0.000 0.000 0.344 27 Y C -0.102 175.763 175.900 -0.059 0.000 1.012 27 Y CA -0.915 57.152 58.100 -0.055 0.000 1.068 27 Y CB 1.645 40.066 38.460 -0.065 0.000 1.249 27 Y HN 0.368 nan 8.280 nan 0.000 0.468 28 L N 1.722 122.993 121.223 0.080 0.000 2.417 28 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 28 L C 0.351 177.254 176.870 0.055 0.000 1.158 28 L CA 0.247 55.105 54.840 0.029 0.000 0.819 28 L CB 0.490 42.550 42.059 0.002 0.000 1.112 28 L HN 0.864 nan 8.230 nan 0.000 0.458 29 G N 1.221 110.034 108.800 0.023 0.000 2.695 29 G HA2 0.620 4.580 3.960 -0.000 0.000 0.290 29 G HA3 0.620 4.580 3.960 -0.000 0.000 0.290 29 G C -1.592 173.334 174.900 0.044 0.000 1.410 29 G CA -0.352 44.769 45.100 0.036 0.000 0.844 29 G HN 0.410 nan 8.290 nan 0.000 0.478 30 T N 0.437 115.040 114.554 0.081 0.000 2.949 30 T HA 0.313 4.662 4.350 -0.000 0.000 0.300 30 T C -1.110 173.670 174.700 0.134 0.000 0.988 30 T CA -0.455 61.693 62.100 0.080 0.000 0.993 30 T CB 1.636 70.524 68.868 0.033 0.000 0.984 30 T HN 0.579 nan 8.240 nan 0.000 0.442 31 D N 2.933 123.443 120.400 0.183 0.000 2.398 31 D HA 0.091 4.731 4.640 -0.000 0.000 0.250 31 D C 1.165 177.443 176.300 -0.036 0.000 1.287 31 D CA -0.390 53.687 54.000 0.127 0.000 0.992 31 D CB 0.073 41.006 40.800 0.222 0.000 1.071 31 D HN 0.326 nan 8.370 nan 0.000 0.514 32 I N 3.730 124.241 120.570 -0.098 0.000 2.315 32 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 32 I C 2.096 178.150 176.117 -0.105 0.000 1.125 32 I CA 1.290 62.535 61.300 -0.092 0.000 1.392 32 I CB -0.185 37.752 38.000 -0.104 0.000 1.065 32 I HN 0.554 nan 8.210 nan 0.000 0.424 33 A N -0.497 122.227 122.820 -0.160 0.000 2.172 33 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 33 A C 1.887 179.421 177.584 -0.083 0.000 1.154 33 A CA 1.463 53.417 52.037 -0.139 0.000 0.701 33 A CB -0.582 18.298 19.000 -0.200 0.000 0.789 33 A HN 0.502 nan 8.150 nan 0.000 0.465 34 A N -3.127 119.659 122.820 -0.057 0.000 2.699 34 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 34 A C 1.329 178.905 177.584 -0.012 0.000 1.142 34 A CA 0.787 52.808 52.037 -0.027 0.000 1.008 34 A CB -0.711 18.280 19.000 -0.014 0.000 1.232 34 A HN 1.866 nan 8.150 nan 0.000 0.574 35 G N 0.343 109.135 108.800 -0.014 0.000 2.273 35 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 35 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 35 G C -0.111 174.793 174.900 0.007 0.000 1.047 35 G CA 0.728 45.825 45.100 -0.005 0.000 0.869 35 G HN 0.813 nan 8.290 nan 0.000 0.502 36 E N 0.382 120.596 120.200 0.024 0.000 2.113 36 E HA 0.403 4.753 4.350 -0.000 0.000 0.273 36 E C -0.071 176.547 176.600 0.029 0.000 0.924 36 E CA -0.708 55.707 56.400 0.025 0.000 0.764 36 E CB 0.581 30.303 29.700 0.036 0.000 1.104 36 E HN 0.411 nan 8.360 nan 0.000 0.406 37 E N 2.150 122.352 120.200 0.004 0.000 2.344 37 E HA 0.157 4.507 4.350 -0.000 0.000 0.270 37 E C 0.064 176.650 176.600 -0.023 0.000 1.021 37 E CA -0.151 56.247 56.400 -0.004 0.000 0.887 37 E CB 1.173 30.863 29.700 -0.018 0.000 0.997 37 E HN 0.377 nan 8.360 nan 0.000 0.429 38 V N -0.956 118.938 119.914 -0.033 0.000 3.139 38 V HA 0.945 5.065 4.120 -0.000 0.000 0.310 38 V C -0.645 175.399 176.094 -0.083 0.000 1.260 38 V CA -1.289 60.963 62.300 -0.080 0.000 1.064 38 V CB 1.732 33.470 31.823 -0.142 0.000 1.160 38 V HN 0.619 nan 8.190 nan 0.000 0.470 39 A N 0.860 123.615 122.820 -0.110 0.000 2.330 39 A HA 0.897 5.217 4.320 -0.000 0.000 0.313 39 A C -0.786 176.742 177.584 -0.094 0.000 1.124 39 A CA -0.623 51.365 52.037 -0.083 0.000 0.774 39 A CB 0.703 19.648 19.000 -0.093 0.000 1.198 39 A HN 0.835 nan 8.150 nan 0.000 0.465 40 I N 1.774 122.321 120.570 -0.038 0.000 2.406 40 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 40 I C 0.032 176.165 176.117 0.026 0.000 0.999 40 I CA -0.500 60.776 61.300 -0.040 0.000 1.124 40 I CB 2.018 39.992 38.000 -0.044 0.000 1.289 40 I HN 0.631 nan 8.210 nan 0.000 0.441 41 K N 7.144 127.551 120.400 0.012 0.000 2.235 41 K HA 0.676 4.996 4.320 -0.000 0.000 0.266 41 K C -1.408 175.218 176.600 0.044 0.000 0.980 41 K CA -0.517 55.806 56.287 0.059 0.000 0.849 41 K CB 1.215 33.750 32.500 0.058 0.000 1.098 41 K HN 0.554 nan 8.250 nan 0.000 0.445 42 L N 2.881 124.127 121.223 0.039 0.000 2.334 42 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 42 L C -0.448 176.503 176.870 0.134 0.000 1.013 42 L CA -0.710 54.122 54.840 -0.014 0.000 0.816 42 L CB 1.887 43.734 42.059 -0.352 0.000 1.278 42 L HN 0.671 nan 8.230 nan 0.000 0.431 43 E N 1.591 121.933 120.200 0.237 0.000 2.274 43 E HA 0.294 4.644 4.350 -0.000 0.000 0.269 43 E C -1.105 175.654 176.600 0.264 0.000 0.891 43 E CA -0.781 55.755 56.400 0.226 0.000 0.784 43 E CB 1.772 31.540 29.700 0.112 0.000 1.225 43 E HN 0.800 nan 8.360 nan 0.000 0.412 44 C N 2.276 121.679 119.300 0.170 0.000 2.637 44 C HA 0.204 4.663 4.460 -0.000 0.000 0.418 44 C C 1.946 176.881 174.990 -0.091 0.000 1.319 44 C CA -0.822 58.126 59.018 -0.118 0.000 1.949 44 C CB -0.166 27.465 27.740 -0.182 0.000 2.639 44 C HN 0.660 nan 8.230 nan 0.000 0.594 45 V N 2.560 122.386 119.914 -0.146 0.000 3.061 45 V HA -0.210 3.910 4.120 -0.000 0.000 0.269 45 V C 1.870 177.920 176.094 -0.072 0.000 1.154 45 V CA 2.006 64.249 62.300 -0.095 0.000 1.168 45 V CB -1.636 30.125 31.823 -0.104 0.000 0.758 45 V HN 1.020 nan 8.190 nan 0.000 0.530 46 K N 0.642 121.002 120.400 -0.067 0.000 2.319 46 K HA -0.010 4.310 4.320 -0.000 0.000 0.277 46 K C 0.426 177.010 176.600 -0.026 0.000 1.111 46 K CA 0.469 56.731 56.287 -0.042 0.000 1.093 46 K CB -0.129 32.354 32.500 -0.029 0.000 0.910 46 K HN 0.192 nan 8.250 nan 0.000 0.452 47 T N 3.077 117.615 114.554 -0.028 0.000 3.699 47 T HA -0.074 4.275 4.350 -0.000 0.000 0.257 47 T C 1.193 175.899 174.700 0.011 0.000 1.155 47 T CA 0.350 62.439 62.100 -0.019 0.000 0.987 47 T CB -0.225 68.626 68.868 -0.028 0.000 1.028 47 T HN 0.612 nan 8.240 nan 0.000 0.583 48 K N 1.554 121.967 120.400 0.021 0.000 2.009 48 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 48 K C 0.984 177.652 176.600 0.114 0.000 1.049 48 K CA 1.363 57.679 56.287 0.048 0.000 0.929 48 K CB 0.023 32.551 32.500 0.047 0.000 0.714 48 K HN 0.553 nan 8.250 nan 0.000 0.440 49 H N -0.001 119.052 119.070 -0.029 0.000 2.927 49 H HA 0.210 4.766 4.556 -0.000 0.000 0.213 49 H C -2.647 172.635 175.328 -0.076 0.000 1.363 49 H CA -1.321 54.703 56.048 -0.040 0.000 1.369 49 H CB 0.878 30.616 29.762 -0.039 0.000 2.040 49 H HN 0.091 nan 8.280 nan 0.000 0.544 50 P HA -0.007 nan 4.420 nan 0.000 0.263 50 P C 0.219 177.388 177.300 -0.218 0.000 1.195 50 P CA 0.337 63.365 63.100 -0.119 0.000 0.762 50 P CB 1.659 33.346 31.700 -0.023 0.000 0.799 51 Q N 1.695 121.152 119.800 -0.572 0.000 2.279 51 Q HA 0.077 4.417 4.340 -0.000 0.000 0.261 51 Q C 1.789 177.279 176.000 -0.849 0.000 0.796 51 Q CA -0.079 55.074 55.803 -1.084 0.000 0.971 51 Q CB -0.336 27.107 28.738 -2.158 0.000 1.179 51 Q HN 0.279 nan 8.270 nan 0.000 0.505 52 L N 1.882 122.851 121.223 -0.422 0.000 2.197 52 L HA -0.247 4.092 4.340 -0.000 0.000 0.215 52 L C 2.228 179.136 176.870 0.063 0.000 1.095 52 L CA 2.336 57.203 54.840 0.045 0.000 0.764 52 L CB -0.340 41.779 42.059 0.099 0.000 0.897 52 L HN 0.422 nan 8.230 nan 0.000 0.436 53 H N -3.347 115.703 119.070 -0.035 0.000 2.389 53 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 53 H C 2.111 177.455 175.328 0.026 0.000 1.081 53 H CA 1.491 57.530 56.048 -0.016 0.000 1.345 53 H CB -0.488 29.245 29.762 -0.048 0.000 1.393 53 H HN 0.344 nan 8.280 nan 0.000 0.520 54 I N 0.993 121.272 120.570 -0.485 0.000 2.141 54 I HA -0.210 3.959 4.170 -0.000 0.000 0.236 54 I C 2.748 178.865 176.117 -0.000 0.000 1.071 54 I CA 1.721 62.882 61.300 -0.233 0.000 1.345 54 I CB -0.354 37.461 38.000 -0.308 0.000 1.066 54 I HN 0.405 nan 8.210 nan 0.000 0.406 55 E N 0.635 120.948 120.200 0.189 0.000 2.130 55 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 55 E C 2.218 178.951 176.600 0.223 0.000 0.998 55 E CA 1.706 58.234 56.400 0.213 0.000 0.806 55 E CB -0.034 29.858 29.700 0.321 0.000 0.738 55 E HN 0.329 nan 8.360 nan 0.000 0.459 56 S N -0.138 115.686 115.700 0.207 0.000 2.368 56 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 56 S C 1.777 176.441 174.600 0.107 0.000 1.030 56 S CA 1.188 59.498 58.200 0.183 0.000 0.999 56 S CB -0.078 63.178 63.200 0.094 0.000 0.844 56 S HN 0.215 nan 8.310 nan 0.000 0.459 57 K N 1.177 121.599 120.400 0.036 0.000 2.026 57 K HA -0.016 4.303 4.320 -0.000 0.000 0.208 57 K C 2.038 178.581 176.600 -0.094 0.000 1.048 57 K CA 1.286 57.566 56.287 -0.011 0.000 0.929 57 K CB -0.805 31.691 32.500 -0.007 0.000 0.713 57 K HN 0.495 nan 8.250 nan 0.000 0.439 58 I N -0.080 120.364 120.570 -0.210 0.000 2.226 58 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 58 I C 2.238 178.063 176.117 -0.486 0.000 1.100 58 I CA 1.335 62.320 61.300 -0.526 0.000 1.374 58 I CB -0.473 37.051 38.000 -0.793 0.000 1.057 58 I HN 0.014 nan 8.210 nan 0.000 0.413 59 Y N 1.529 121.664 120.300 -0.275 0.000 2.224 59 Y HA -0.180 4.369 4.550 -0.000 0.000 0.289 59 Y C 2.489 178.321 175.900 -0.113 0.000 1.146 59 Y CA 1.425 59.427 58.100 -0.163 0.000 1.182 59 Y CB -0.315 38.144 38.460 -0.001 0.000 0.983 59 Y HN 0.058 nan 8.280 nan 0.000 0.524 60 K N -0.547 119.897 120.400 0.073 0.000 2.288 60 K HA -0.152 4.168 4.320 -0.000 0.000 0.201 60 K C 2.088 178.686 176.600 -0.002 0.000 1.048 60 K CA 1.259 57.568 56.287 0.037 0.000 0.956 60 K CB -0.149 32.367 32.500 0.026 0.000 0.746 60 K HN 0.384 nan 8.250 nan 0.000 0.461 61 M N 0.193 119.750 119.600 -0.072 0.000 2.193 61 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 61 M C 1.464 177.719 176.300 -0.076 0.000 1.071 61 M CA 1.196 56.446 55.300 -0.085 0.000 1.140 61 M CB 0.293 32.800 32.600 -0.153 0.000 1.369 61 M HN 0.008 nan 8.290 nan 0.000 0.423 62 M N 0.540 120.053 119.600 -0.146 0.000 2.659 62 M HA 0.066 4.546 4.480 -0.000 0.000 0.243 62 M C 0.445 176.835 176.300 0.150 0.000 1.111 62 M CA 0.415 55.691 55.300 -0.039 0.000 1.070 62 M CB -1.463 31.006 32.600 -0.217 0.000 1.525 62 M HN 0.243 nan 8.290 nan 0.000 0.517 63 Q N 0.458 120.316 119.800 0.095 0.000 2.386 63 Q HA 0.314 4.654 4.340 -0.000 0.000 0.282 63 Q C 1.289 177.356 176.000 0.111 0.000 1.050 63 Q CA 1.896 57.764 55.803 0.109 0.000 0.918 63 Q CB 0.315 29.100 28.738 0.078 0.000 1.266 63 Q HN 0.628 nan 8.270 nan 0.000 0.423 64 G N 1.399 110.245 108.800 0.076 0.000 2.363 64 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.238 64 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.238 64 G C 0.485 175.360 174.900 -0.042 0.000 1.062 64 G CA 0.012 45.134 45.100 0.037 0.000 0.629 64 G HN 1.034 nan 8.290 nan 0.000 0.514 65 G N 0.042 108.787 108.800 -0.091 0.000 2.544 65 G HA2 0.539 4.499 3.960 -0.000 0.000 0.242 65 G HA3 0.539 4.499 3.960 -0.000 0.000 0.242 65 G C 0.473 175.108 174.900 -0.441 0.000 1.247 65 G CA 0.340 45.088 45.100 -0.586 0.000 0.840 65 G HN 1.111 nan 8.290 nan 0.000 0.578 66 V N 1.749 121.368 119.914 -0.493 0.000 2.540 66 V HA 0.400 4.520 4.120 -0.000 0.000 0.297 66 V C 1.568 177.460 176.094 -0.337 0.000 1.024 66 V CA 1.308 63.412 62.300 -0.327 0.000 1.105 66 V CB 0.337 32.000 31.823 -0.268 0.000 0.938 66 V HN 1.797 nan 8.190 nan 0.000 0.482 67 G N 4.649 113.202 108.800 -0.412 0.000 2.147 67 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 67 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 67 G C -0.188 174.639 174.900 -0.122 0.000 1.005 67 G CA -0.168 44.578 45.100 -0.589 0.000 0.713 67 G HN 0.495 nan 8.290 nan 0.000 0.515 68 I N 1.716 122.331 120.570 0.075 0.000 2.389 68 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 68 I C -1.779 174.568 176.117 0.384 0.000 0.999 68 I CA -3.047 58.434 61.300 0.302 0.000 1.129 68 I CB 1.354 39.514 38.000 0.266 0.000 1.288 68 I HN -0.074 nan 8.210 nan 0.000 0.444 69 P HA 0.112 nan 4.420 nan 0.000 0.271 69 P C -0.371 177.013 177.300 0.140 0.000 1.218 69 P CA -0.109 63.131 63.100 0.233 0.000 0.780 69 P CB 0.445 32.200 31.700 0.090 0.000 0.901 70 T N 3.744 118.337 114.554 0.067 0.000 2.794 70 T HA 0.255 4.604 4.350 -0.000 0.000 0.296 70 T C 0.661 175.337 174.700 -0.040 0.000 0.949 70 T CA -0.334 61.787 62.100 0.035 0.000 1.101 70 T CB 0.124 69.015 68.868 0.038 0.000 0.905 70 T HN 0.201 nan 8.240 nan 0.000 0.516 71 I N 4.194 124.734 120.570 -0.050 0.000 2.441 71 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 71 I C 1.532 177.637 176.117 -0.021 0.000 1.049 71 I CA -0.236 61.006 61.300 -0.096 0.000 1.381 71 I CB 1.147 39.089 38.000 -0.097 0.000 1.409 71 I HN 0.597 nan 8.210 nan 0.000 0.523 72 R N 3.837 124.323 120.500 -0.023 0.000 2.057 72 R HA 0.015 4.354 4.340 -0.000 0.000 0.224 72 R C -0.168 176.260 176.300 0.214 0.000 1.136 72 R CA 0.944 57.077 56.100 0.056 0.000 0.968 72 R CB 0.110 30.386 30.300 -0.038 0.000 0.863 72 R HN 0.713 nan 8.270 nan 0.000 0.433 73 W N -1.642 119.621 121.300 -0.062 0.000 3.066 73 W HA 0.371 5.031 4.660 -0.000 0.000 0.330 73 W C -1.733 174.776 176.519 -0.016 0.000 1.253 73 W CA -0.576 56.777 57.345 0.012 0.000 1.187 73 W CB 1.161 30.703 29.460 0.137 0.000 1.434 73 W HN -0.086 nan 8.180 nan 0.000 0.572 74 C N 2.624 121.535 119.300 -0.649 0.000 2.985 74 C HA 1.039 5.499 4.460 -0.000 0.000 0.314 74 C C 0.364 174.611 174.990 -1.238 0.000 1.215 74 C CA 0.211 58.850 59.018 -0.632 0.000 1.414 74 C CB 1.248 28.788 27.740 -0.333 0.000 1.842 74 C HN 1.041 nan 8.230 nan 0.000 0.477 75 G N 0.377 108.701 108.800 -0.792 0.000 2.393 75 G HA2 0.805 4.764 3.960 -0.000 0.000 0.264 75 G HA3 0.805 4.764 3.960 -0.000 0.000 0.264 75 G C -1.959 172.825 174.900 -0.193 0.000 1.221 75 G CA 0.306 45.020 45.100 -0.644 0.000 0.912 75 G HN 1.526 nan 8.290 nan 0.000 0.483 76 A N -0.413 122.389 122.820 -0.030 0.000 2.455 76 A HA 0.803 5.122 4.320 -0.000 0.000 0.300 76 A C -1.001 176.671 177.584 0.147 0.000 1.040 76 A CA -0.259 51.815 52.037 0.062 0.000 0.697 76 A CB 2.007 21.018 19.000 0.019 0.000 1.265 76 A HN 0.725 nan 8.150 nan 0.000 0.407 77 E N 2.329 122.629 120.200 0.167 0.000 2.373 77 E HA 0.474 4.823 4.350 -0.000 0.000 0.251 77 E C 0.687 177.381 176.600 0.156 0.000 0.923 77 E CA 0.386 56.888 56.400 0.171 0.000 0.798 77 E CB 0.905 30.720 29.700 0.192 0.000 1.303 77 E HN 1.915 nan 8.360 nan 0.000 0.412 78 G N 5.222 114.076 108.800 0.090 0.000 2.611 78 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.301 78 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.301 78 G C 0.395 175.284 174.900 -0.018 0.000 1.233 78 G CA 0.377 45.501 45.100 0.041 0.000 0.993 78 G HN 0.694 nan 8.290 nan 0.000 0.553 79 D N 0.990 121.312 120.400 -0.129 0.000 2.395 79 D HA 0.266 4.906 4.640 -0.000 0.000 0.250 79 D C -0.369 175.628 176.300 -0.504 0.000 1.203 79 D CA 0.908 54.718 54.000 -0.317 0.000 0.872 79 D CB -0.098 40.441 40.800 -0.435 0.000 0.941 79 D HN 0.253 nan 8.370 nan 0.000 0.504 80 Y N 0.013 120.312 120.300 -0.002 0.000 2.457 80 Y HA 0.236 4.786 4.550 -0.000 0.000 0.343 80 Y C 0.169 176.072 175.900 0.004 0.000 0.994 80 Y CA -0.983 57.117 58.100 -0.001 0.000 1.031 80 Y CB 1.296 39.752 38.460 -0.006 0.000 1.246 80 Y HN -0.269 nan 8.280 nan 0.000 0.449 81 N N 1.404 120.220 118.700 0.193 0.000 2.456 81 N HA 0.637 5.377 4.740 -0.000 0.000 0.288 81 N C -1.534 174.039 175.510 0.106 0.000 1.059 81 N CA -0.602 52.506 53.050 0.096 0.000 0.946 81 N CB 1.434 39.959 38.487 0.064 0.000 1.150 81 N HN 0.399 nan 8.380 nan 0.000 0.479 82 V N 1.153 121.104 119.914 0.062 0.000 2.483 82 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 82 V C -0.521 175.589 176.094 0.026 0.000 1.027 82 V CA -0.822 61.521 62.300 0.071 0.000 0.855 82 V CB 1.605 33.528 31.823 0.168 0.000 0.995 82 V HN 0.662 nan 8.190 nan 0.000 0.424 83 M N 5.702 125.314 119.600 0.020 0.000 2.114 83 M HA 0.669 5.149 4.480 -0.000 0.000 0.332 83 M C -1.680 174.596 176.300 -0.041 0.000 1.014 83 M CA -0.520 54.769 55.300 -0.018 0.000 0.956 83 M CB 1.667 34.260 32.600 -0.012 0.000 1.551 83 M HN 0.675 nan 8.290 nan 0.000 0.427 84 V N 7.192 127.075 119.914 -0.050 0.000 2.398 84 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 84 V C -0.010 175.978 176.094 -0.176 0.000 1.026 84 V CA -0.523 61.677 62.300 -0.167 0.000 0.868 84 V CB 1.469 33.087 31.823 -0.341 0.000 0.982 84 V HN 1.002 nan 8.190 nan 0.000 0.443 85 M N 2.507 121.989 119.600 -0.197 0.000 2.618 85 M HA 0.647 5.127 4.480 -0.000 0.000 0.281 85 M C -0.434 175.769 176.300 -0.162 0.000 1.267 85 M CA -0.742 54.444 55.300 -0.190 0.000 0.845 85 M CB 2.226 34.664 32.600 -0.270 0.000 1.732 85 M HN 0.645 nan 8.290 nan 0.000 0.461 86 E N 2.033 122.152 120.200 -0.136 0.000 2.585 86 E HA 0.082 4.432 4.350 -0.000 0.000 0.252 86 E C -1.403 175.106 176.600 -0.152 0.000 0.981 86 E CA -0.255 56.073 56.400 -0.121 0.000 0.943 86 E CB 0.563 30.204 29.700 -0.099 0.000 0.923 86 E HN 0.613 nan 8.360 nan 0.000 0.486 87 L N 5.559 126.701 121.223 -0.135 0.000 2.380 87 L HA 0.305 4.645 4.340 -0.000 0.000 0.273 87 L C -0.838 175.922 176.870 -0.184 0.000 1.138 87 L CA 0.127 54.883 54.840 -0.141 0.000 0.832 87 L CB 0.653 42.649 42.059 -0.105 0.000 1.124 87 L HN 0.653 nan 8.230 nan 0.000 0.454 88 L N 3.176 124.272 121.223 -0.212 0.000 2.422 88 L HA 0.750 5.090 4.340 -0.000 0.000 0.263 88 L C 0.863 177.614 176.870 -0.199 0.000 1.110 88 L CA -0.661 54.016 54.840 -0.272 0.000 1.065 88 L CB 0.707 42.523 42.059 -0.404 0.000 1.701 88 L HN 0.722 nan 8.230 nan 0.000 0.548 89 G N -1.069 107.611 108.800 -0.201 0.000 2.543 89 G HA2 0.501 4.461 3.960 -0.000 0.000 0.267 89 G HA3 0.501 4.461 3.960 -0.000 0.000 0.267 89 G C -2.652 172.135 174.900 -0.189 0.000 1.406 89 G CA -0.983 44.010 45.100 -0.179 0.000 1.048 89 G HN 0.283 nan 8.290 nan 0.000 0.548 90 P HA 0.169 nan 4.420 nan 0.000 0.269 90 P C 0.169 177.343 177.300 -0.210 0.000 1.217 90 P CA -0.236 62.717 63.100 -0.244 0.000 0.783 90 P CB 0.839 32.315 31.700 -0.374 0.000 0.898 91 S N 1.016 116.630 115.700 -0.143 0.000 2.707 91 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 91 S C 1.190 175.745 174.600 -0.075 0.000 1.179 91 S CA -0.635 57.524 58.200 -0.069 0.000 0.992 91 S CB 0.092 63.283 63.200 -0.014 0.000 1.030 91 S HN 0.298 nan 8.310 nan 0.000 0.554 92 L N 0.027 121.271 121.223 0.035 0.000 2.376 92 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 92 L C 2.686 179.677 176.870 0.203 0.000 1.133 92 L CA 1.232 56.123 54.840 0.085 0.000 0.816 92 L CB -0.605 41.600 42.059 0.243 0.000 0.933 92 L HN 0.790 nan 8.230 nan 0.000 0.449 93 E N 0.652 120.971 120.200 0.197 0.000 2.076 93 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 93 E C 1.651 178.373 176.600 0.203 0.000 0.979 93 E CA 1.247 57.806 56.400 0.264 0.000 0.807 93 E CB 0.075 29.897 29.700 0.204 0.000 0.761 93 E HN 0.305 nan 8.360 nan 0.000 0.454 94 D N 0.338 120.788 120.400 0.083 0.000 2.104 94 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 94 D C 2.071 178.397 176.300 0.044 0.000 0.994 94 D CA 1.099 55.118 54.000 0.032 0.000 0.830 94 D CB -0.352 40.409 40.800 -0.064 0.000 0.959 94 D HN 0.253 nan 8.370 nan 0.000 0.452 95 L N -0.332 120.854 121.223 -0.062 0.000 2.083 95 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 95 L C 2.363 179.435 176.870 0.336 0.000 1.083 95 L CA 0.620 55.405 54.840 -0.092 0.000 0.752 95 L CB -0.335 41.306 42.059 -0.697 0.000 0.899 95 L HN -0.041 nan 8.230 nan 0.000 0.433 96 F N 1.071 121.084 119.950 0.105 0.000 2.171 96 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 96 F C 2.412 178.207 175.800 -0.009 0.000 1.090 96 F CA 1.446 59.359 58.000 -0.144 0.000 1.293 96 F CB -0.357 38.478 39.000 -0.275 0.000 1.013 96 F HN 0.120 nan 8.300 nan 0.000 0.486 97 N N -0.433 118.317 118.700 0.084 0.000 2.216 97 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 97 N C 2.003 177.535 175.510 0.038 0.000 1.017 97 N CA 1.161 54.196 53.050 -0.025 0.000 0.861 97 N CB -0.711 37.804 38.487 0.046 0.000 0.986 97 N HN 0.355 nan 8.380 nan 0.000 0.428 98 F N 1.898 121.840 119.950 -0.014 0.000 2.202 98 F HA -0.138 4.388 4.527 -0.000 0.000 0.301 98 F C 1.648 177.469 175.800 0.035 0.000 1.082 98 F CA 0.991 58.994 58.000 0.005 0.000 1.313 98 F CB -0.063 38.939 39.000 0.003 0.000 1.024 98 F HN -0.035 nan 8.300 nan 0.000 0.495 99 C N 1.105 120.515 119.300 0.183 0.000 2.435 99 C HA 0.314 4.774 4.460 -0.000 0.000 0.326 99 C C 1.149 176.094 174.990 -0.074 0.000 1.328 99 C CA 0.281 59.369 59.018 0.116 0.000 1.741 99 C CB -2.308 25.694 27.740 0.438 0.000 1.998 99 C HN 0.552 nan 8.230 nan 0.000 0.585 100 S N 1.130 116.728 115.700 -0.170 0.000 3.635 100 S HA -0.220 4.250 4.470 -0.000 0.000 0.328 100 S C 0.498 174.866 174.600 -0.387 0.000 1.135 100 S CA 0.727 58.794 58.200 -0.223 0.000 0.942 100 S CB -1.286 61.823 63.200 -0.152 0.000 0.930 100 S HN 0.877 nan 8.310 nan 0.000 0.512 101 R N -1.052 119.012 120.500 -0.727 0.000 3.333 101 R HA -0.198 4.141 4.340 -0.000 0.000 0.256 101 R C -0.697 174.961 176.300 -1.070 0.000 1.010 101 R CA 1.182 56.327 56.100 -1.592 0.000 0.680 101 R CB -1.539 28.169 30.300 -0.987 0.000 1.102 101 R HN 0.604 nan 8.270 nan 0.000 0.440 102 K N 0.684 120.755 120.400 -0.547 0.000 2.652 102 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 102 K C -1.080 175.722 176.600 0.336 0.000 0.986 102 K CA -0.625 55.646 56.287 -0.026 0.000 0.867 102 K CB 1.220 33.717 32.500 -0.005 0.000 1.201 102 K HN -0.159 nan 8.250 nan 0.000 0.450 103 F N 1.357 121.453 119.950 0.243 0.000 2.480 103 F HA 0.373 4.899 4.527 -0.000 0.000 0.329 103 F C 1.038 176.884 175.800 0.076 0.000 1.091 103 F CA -1.504 56.583 58.000 0.144 0.000 0.972 103 F CB 1.922 40.971 39.000 0.082 0.000 1.150 103 F HN 0.469 nan 8.300 nan 0.000 0.467 104 S N 2.462 118.269 115.700 0.179 0.000 2.652 104 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 104 S C 1.013 175.651 174.600 0.064 0.000 1.243 104 S CA -0.668 57.585 58.200 0.089 0.000 0.999 104 S CB 1.119 64.312 63.200 -0.012 0.000 0.973 104 S HN 0.594 nan 8.310 nan 0.000 0.544 105 L N 1.275 122.563 121.223 0.109 0.000 2.081 105 L HA -0.078 4.261 4.340 -0.000 0.000 0.212 105 L C 2.499 179.385 176.870 0.027 0.000 1.080 105 L CA 2.049 57.000 54.840 0.184 0.000 0.754 105 L CB -0.928 41.346 42.059 0.358 0.000 0.893 105 L HN 0.981 nan 8.230 nan 0.000 0.433 106 K N -1.511 118.673 120.400 -0.360 0.000 2.002 106 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 106 K C 1.895 178.321 176.600 -0.289 0.000 1.048 106 K CA 2.019 57.904 56.287 -0.670 0.000 0.930 106 K CB -0.270 31.567 32.500 -1.106 0.000 0.714 106 K HN 0.368 nan 8.250 nan 0.000 0.438 107 T N 0.881 115.261 114.554 -0.290 0.000 2.746 107 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 107 T C 1.880 176.477 174.700 -0.172 0.000 1.039 107 T CA 1.400 63.327 62.100 -0.288 0.000 1.142 107 T CB -0.167 68.391 68.868 -0.517 0.000 0.866 107 T HN 0.015 nan 8.240 nan 0.000 0.444 108 V N 1.769 121.651 119.914 -0.054 0.000 2.255 108 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 108 V C 2.505 178.599 176.094 0.000 0.000 1.051 108 V CA 1.625 63.961 62.300 0.059 0.000 1.018 108 V CB -0.750 31.172 31.823 0.165 0.000 0.641 108 V HN 0.460 nan 8.190 nan 0.000 0.445 109 L N -1.109 120.133 121.223 0.031 0.000 2.083 109 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 109 L C 2.479 179.252 176.870 -0.161 0.000 1.083 109 L CA 0.892 55.707 54.840 -0.041 0.000 0.752 109 L CB -0.640 41.535 42.059 0.194 0.000 0.899 109 L HN 0.299 nan 8.230 nan 0.000 0.433 110 L N -0.142 120.982 121.223 -0.164 0.000 2.017 110 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 110 L C 2.406 179.259 176.870 -0.028 0.000 1.073 110 L CA 1.769 56.484 54.840 -0.208 0.000 0.745 110 L CB -0.705 41.195 42.059 -0.264 0.000 0.894 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 L N -1.406 119.815 121.223 -0.004 0.000 2.027 111 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 111 L C 2.620 179.423 176.870 -0.111 0.000 1.074 111 L CA 1.168 55.993 54.840 -0.026 0.000 0.745 111 L CB -0.854 41.174 42.059 -0.052 0.000 0.898 111 L HN 0.265 nan 8.230 nan 0.000 0.433 112 A N -0.053 122.657 122.820 -0.183 0.000 1.948 112 A HA -0.319 4.000 4.320 -0.000 0.000 0.220 112 A C 1.927 179.381 177.584 -0.218 0.000 1.177 112 A CA 2.339 54.179 52.037 -0.328 0.000 0.636 112 A CB -0.696 17.885 19.000 -0.700 0.000 0.815 112 A HN 0.458 nan 8.150 nan 0.000 0.449 113 D N -1.021 119.299 120.400 -0.133 0.000 2.097 113 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 113 D C 2.248 178.552 176.300 0.006 0.000 0.989 113 D CA 1.638 55.620 54.000 -0.031 0.000 0.827 113 D CB -0.118 40.688 40.800 0.009 0.000 0.966 113 D HN 0.592 nan 8.370 nan 0.000 0.456 114 Q N -0.797 119.009 119.800 0.010 0.000 2.083 114 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 114 Q C 2.378 178.365 176.000 -0.021 0.000 0.969 114 Q CA 0.842 56.654 55.803 0.016 0.000 0.838 114 Q CB -0.060 28.702 28.738 0.040 0.000 0.900 114 Q HN 0.388 nan 8.270 nan 0.000 0.436 115 M N 0.401 119.936 119.600 -0.108 0.000 2.065 115 M HA -0.221 4.258 4.480 -0.000 0.000 0.259 115 M C 2.183 178.471 176.300 -0.020 0.000 1.069 115 M CA 1.636 56.829 55.300 -0.178 0.000 1.110 115 M CB -0.428 31.881 32.600 -0.485 0.000 1.328 115 M HN 0.185 nan 8.290 nan 0.000 0.405 116 I N -0.346 120.227 120.570 0.005 0.000 2.194 116 I HA -0.323 3.846 4.170 -0.000 0.000 0.246 116 I C 2.377 178.536 176.117 0.069 0.000 1.093 116 I CA 1.353 62.721 61.300 0.112 0.000 1.355 116 I CB -0.547 37.568 38.000 0.191 0.000 1.046 116 I HN 0.275 nan 8.210 nan 0.000 0.413 117 S N 0.345 116.066 115.700 0.034 0.000 2.382 117 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 117 S C 2.031 176.634 174.600 0.006 0.000 1.027 117 S CA 0.867 59.065 58.200 -0.003 0.000 0.991 117 S CB -0.201 63.000 63.200 0.002 0.000 0.823 117 S HN 0.340 nan 8.310 nan 0.000 0.469 118 R N 1.269 121.800 120.500 0.052 0.000 2.081 118 R HA 0.100 4.439 4.340 -0.000 0.000 0.235 118 R C 2.174 178.523 176.300 0.082 0.000 1.131 118 R CA 0.989 57.155 56.100 0.111 0.000 0.960 118 R CB -1.058 29.359 30.300 0.195 0.000 0.856 118 R HN 0.452 nan 8.270 nan 0.000 0.436 119 I N 0.749 121.330 120.570 0.019 0.000 2.179 119 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 119 I C 2.600 178.441 176.117 -0.459 0.000 1.088 119 I CA 1.353 62.563 61.300 -0.150 0.000 1.357 119 I CB -0.392 37.588 38.000 -0.034 0.000 1.051 119 I HN 0.272 nan 8.210 nan 0.000 0.409 120 E N 0.774 120.736 120.200 -0.397 0.000 2.058 120 E HA -0.318 4.031 4.350 -0.000 0.000 0.194 120 E C 2.317 178.725 176.600 -0.320 0.000 0.997 120 E CA 1.669 57.641 56.400 -0.713 0.000 0.801 120 E CB -0.299 28.903 29.700 -0.830 0.000 0.746 120 E HN 0.478 nan 8.360 nan 0.000 0.450 121 Y N 1.165 121.332 120.300 -0.221 0.000 2.097 121 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 121 Y C 2.023 177.913 175.900 -0.017 0.000 1.152 121 Y CA 1.982 60.027 58.100 -0.092 0.000 1.136 121 Y CB -0.460 37.969 38.460 -0.053 0.000 0.975 121 Y HN 0.062 nan 8.280 nan 0.000 0.498 122 I N -0.190 120.307 120.570 -0.121 0.000 2.194 122 I HA -0.447 3.723 4.170 -0.000 0.000 0.246 122 I C 2.334 178.519 176.117 0.114 0.000 1.093 122 I CA 2.145 63.412 61.300 -0.055 0.000 1.355 122 I CB -0.573 37.535 38.000 0.179 0.000 1.046 122 I HN 0.402 nan 8.210 nan 0.000 0.413 123 H N -0.567 118.549 119.070 0.076 0.000 2.389 123 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 123 H C 2.508 177.938 175.328 0.170 0.000 1.081 123 H CA 1.158 57.340 56.048 0.224 0.000 1.345 123 H CB -0.042 29.827 29.762 0.178 0.000 1.393 123 H HN 0.405 nan 8.280 nan 0.000 0.520 124 S N 0.884 116.651 115.700 0.112 0.000 2.442 124 S HA -0.088 4.381 4.470 -0.000 0.000 0.236 124 S C 1.588 176.159 174.600 -0.049 0.000 1.007 124 S CA 0.846 59.067 58.200 0.034 0.000 0.965 124 S CB 0.025 63.220 63.200 -0.008 0.000 0.773 124 S HN 0.199 nan 8.310 nan 0.000 0.504 125 K N 1.550 121.887 120.400 -0.105 0.000 2.469 125 K HA 0.217 4.536 4.320 -0.000 0.000 0.201 125 K C -0.049 176.554 176.600 0.003 0.000 1.028 125 K CA 0.003 56.238 56.287 -0.085 0.000 1.170 125 K CB -0.393 31.981 32.500 -0.210 0.000 0.874 125 K HN 0.436 nan 8.250 nan 0.000 0.507 126 N N -0.290 118.311 118.700 -0.165 0.000 2.878 126 N HA -0.197 4.542 4.740 -0.000 0.000 0.247 126 N C -0.568 174.565 175.510 -0.627 0.000 1.021 126 N CA 0.996 53.673 53.050 -0.622 0.000 0.873 126 N CB -1.634 36.459 38.487 -0.656 0.000 1.128 126 N HN 0.143 nan 8.380 nan 0.000 0.571 127 F N 0.689 120.653 119.950 0.024 0.000 2.579 127 F HA 0.676 5.203 4.527 -0.000 0.000 0.324 127 F C 0.796 176.811 175.800 0.357 0.000 1.058 127 F CA -1.103 56.987 58.000 0.150 0.000 0.944 127 F CB 1.455 40.471 39.000 0.027 0.000 1.245 127 F HN -0.085 nan 8.300 nan 0.000 0.477 128 I N -0.687 120.155 120.570 0.455 0.000 2.509 128 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 128 I C 0.701 177.037 176.117 0.364 0.000 1.020 128 I CA -0.638 60.860 61.300 0.331 0.000 1.088 128 I CB 1.864 39.903 38.000 0.065 0.000 1.267 128 I HN 0.720 nan 8.210 nan 0.000 0.430 129 H N 6.236 125.473 119.070 0.278 0.000 2.321 129 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 129 H C 0.705 176.094 175.328 0.101 0.000 1.087 129 H CA 2.224 58.376 56.048 0.173 0.000 1.319 129 H CB 0.383 30.197 29.762 0.088 0.000 1.379 129 H HN 0.768 nan 8.280 nan 0.000 0.501 130 R N -0.451 120.150 120.500 0.168 0.000 3.922 130 R HA -0.180 4.159 4.340 -0.000 0.000 0.447 130 R C -0.642 175.700 176.300 0.070 0.000 1.035 130 R CA 1.153 57.307 56.100 0.090 0.000 1.289 130 R CB -1.630 28.698 30.300 0.046 0.000 1.906 130 R HN 0.374 nan 8.270 nan 0.000 0.540 131 D N 0.284 120.757 120.400 0.123 0.000 3.118 131 D HA 0.185 4.825 4.640 -0.000 0.000 0.286 131 D C -0.991 175.464 176.300 0.258 0.000 1.255 131 D CA -0.162 53.913 54.000 0.126 0.000 0.748 131 D CB 0.861 41.635 40.800 -0.044 0.000 1.332 131 D HN -0.049 nan 8.370 nan 0.000 0.575 132 V N 3.192 123.255 119.914 0.248 0.000 2.455 132 V HA 0.387 4.507 4.120 -0.000 0.000 0.273 132 V C 0.279 176.389 176.094 0.026 0.000 1.045 132 V CA 0.383 62.769 62.300 0.143 0.000 0.976 132 V CB 0.659 32.604 31.823 0.204 0.000 0.993 132 V HN 0.394 nan 8.190 nan 0.000 0.475 133 K N 4.085 124.453 120.400 -0.053 0.000 2.607 133 K HA 0.507 4.827 4.320 -0.000 0.000 0.287 133 K C -2.874 173.661 176.600 -0.108 0.000 0.996 133 K CA -1.660 54.406 56.287 -0.368 0.000 0.876 133 K CB 1.421 33.810 32.500 -0.186 0.000 1.496 133 K HN 0.039 nan 8.250 nan 0.000 0.415 134 P HA -0.209 nan 4.420 nan 0.000 0.217 134 P C -0.098 177.294 177.300 0.153 0.000 1.151 134 P CA 1.775 64.926 63.100 0.084 0.000 0.849 134 P CB -0.012 31.720 31.700 0.052 0.000 0.787 135 D N -1.644 118.792 120.400 0.060 0.000 2.219 135 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 135 D C 1.128 177.417 176.300 -0.020 0.000 0.970 135 D CA 0.801 54.822 54.000 0.036 0.000 0.851 135 D CB -0.645 40.169 40.800 0.023 0.000 0.943 135 D HN 0.147 nan 8.370 nan 0.000 0.488 136 N N -0.266 118.380 118.700 -0.090 0.000 2.362 136 N HA 0.078 4.818 4.740 -0.000 0.000 0.204 136 N C -0.902 174.282 175.510 -0.543 0.000 1.166 136 N CA 0.190 53.057 53.050 -0.306 0.000 0.831 136 N CB 0.120 38.392 38.487 -0.358 0.000 1.008 136 N HN 0.130 nan 8.380 nan 0.000 0.472 137 F N 0.493 120.411 119.950 -0.054 0.000 2.507 137 F HA 0.469 4.996 4.527 -0.000 0.000 0.328 137 F C -0.078 175.709 175.800 -0.022 0.000 1.136 137 F CA -0.709 57.274 58.000 -0.028 0.000 0.930 137 F CB 1.504 40.497 39.000 -0.012 0.000 1.166 137 F HN -0.314 nan 8.300 nan 0.000 0.436 138 L N 4.243 125.556 121.223 0.150 0.000 2.342 138 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 138 L C -0.459 176.462 176.870 0.085 0.000 1.008 138 L CA -1.102 53.764 54.840 0.043 0.000 0.818 138 L CB 1.726 43.759 42.059 -0.043 0.000 1.296 138 L HN 0.417 nan 8.230 nan 0.000 0.427 139 M N 1.366 120.940 119.600 -0.042 0.000 2.249 139 M HA 0.300 4.780 4.480 -0.000 0.000 0.351 139 M C 0.634 176.930 176.300 -0.007 0.000 1.180 139 M CA -0.265 55.023 55.300 -0.020 0.000 1.127 139 M CB 0.988 33.477 32.600 -0.185 0.000 1.546 139 M HN 0.694 nan 8.290 nan 0.000 0.461 144 G N 1.209 110.006 108.800 -0.004 0.000 2.591 144 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.298 144 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.298 144 G C 0.580 175.492 174.900 0.020 0.000 1.195 144 G CA 0.876 45.981 45.100 0.008 0.000 0.989 144 G HN 0.683 nan 8.290 nan 0.000 0.551 145 K N 0.815 121.227 120.400 0.021 0.000 2.113 145 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 145 K C 1.943 178.555 176.600 0.019 0.000 1.047 145 K CA 1.936 58.236 56.287 0.021 0.000 0.928 145 K CB -0.134 32.378 32.500 0.021 0.000 0.716 145 K HN 0.489 nan 8.250 nan 0.000 0.446 146 K N -0.020 120.402 120.400 0.037 0.000 2.684 146 K HA 0.163 4.483 4.320 -0.000 0.000 0.215 146 K C 1.188 177.828 176.600 0.066 0.000 1.073 146 K CA 0.182 56.501 56.287 0.054 0.000 1.197 146 K CB 0.758 33.337 32.500 0.130 0.000 0.955 146 K HN 0.194 nan 8.250 nan 0.000 0.473 147 G N 1.360 110.184 108.800 0.040 0.000 2.509 147 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 147 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 147 G C 1.080 176.021 174.900 0.068 0.000 1.124 147 G CA 0.361 45.492 45.100 0.051 0.000 0.776 147 G HN 0.266 nan 8.290 nan 0.000 0.547 148 N N -0.105 118.602 118.700 0.011 0.000 2.270 148 N HA 0.185 4.925 4.740 -0.000 0.000 0.198 148 N C 0.003 175.457 175.510 -0.094 0.000 1.117 148 N CA -0.000 53.029 53.050 -0.034 0.000 0.845 148 N CB 0.713 38.972 38.487 -0.380 0.000 0.980 148 N HN 0.239 nan 8.380 nan 0.000 0.486 149 L N 1.113 122.314 121.223 -0.036 0.000 2.295 149 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 149 L C -0.352 176.532 176.870 0.023 0.000 1.035 149 L CA -0.698 54.103 54.840 -0.065 0.000 0.806 149 L CB 2.052 44.023 42.059 -0.146 0.000 1.214 149 L HN -0.266 nan 8.230 nan 0.000 0.426 150 V N 3.889 123.792 119.914 -0.018 0.000 2.465 150 V HA 0.277 4.396 4.120 -0.000 0.000 0.279 150 V C -0.688 175.428 176.094 0.036 0.000 1.045 150 V CA -0.346 62.001 62.300 0.079 0.000 0.938 150 V CB 1.211 33.069 31.823 0.059 0.000 0.986 150 V HN 0.408 nan 8.190 nan 0.000 0.467 151 Y N 3.697 124.048 120.300 0.086 0.000 2.468 151 Y HA 0.623 5.173 4.550 -0.000 0.000 0.342 151 Y C 0.011 175.940 175.900 0.049 0.000 1.021 151 Y CA -0.768 57.373 58.100 0.068 0.000 1.079 151 Y CB 1.963 40.439 38.460 0.026 0.000 1.226 151 Y HN 0.513 nan 8.280 nan 0.000 0.460 152 I N 5.358 126.003 120.570 0.126 0.000 2.378 152 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 152 I C -0.812 175.180 176.117 -0.208 0.000 0.992 152 I CA -0.570 60.591 61.300 -0.231 0.000 1.154 152 I CB 0.406 38.238 38.000 -0.279 0.000 1.315 152 I HN 0.632 nan 8.210 nan 0.000 0.448 153 I N 3.768 124.130 120.570 -0.348 0.000 3.170 153 I HA 0.638 4.808 4.170 -0.000 0.000 0.312 153 I C -0.987 174.871 176.117 -0.433 0.000 1.085 153 I CA -0.722 60.431 61.300 -0.245 0.000 0.999 153 I CB 1.818 39.781 38.000 -0.062 0.000 1.233 153 I HN 0.559 nan 8.210 nan 0.000 0.467 154 D N 1.616 121.801 120.400 -0.359 0.000 4.520 154 D HA -0.180 4.460 4.640 -0.000 0.000 0.245 154 D C -1.012 174.807 176.300 -0.802 0.000 1.068 154 D CA 0.592 54.336 54.000 -0.426 0.000 1.211 154 D CB -0.534 40.090 40.800 -0.293 0.000 0.818 154 D HN 0.570 nan 8.370 nan 0.000 0.392 155 F N 1.111 120.782 119.950 -0.464 0.000 2.819 155 F HA 0.363 4.889 4.527 -0.000 0.000 0.294 155 F C 2.048 177.532 175.800 -0.526 0.000 1.166 155 F CA 0.132 57.819 58.000 -0.522 0.000 1.374 155 F CB 0.680 39.319 39.000 -0.600 0.000 0.956 155 F HN 0.355 nan 8.300 nan 0.000 0.509 156 G N 0.363 108.772 108.800 -0.651 0.000 2.404 156 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 156 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 156 G C 1.423 176.145 174.900 -0.298 0.000 1.174 156 G CA 0.532 45.011 45.100 -1.035 0.000 0.780 156 G HN 0.386 nan 8.290 nan 0.000 0.537 157 L N 0.893 121.970 121.223 -0.245 0.000 2.592 157 L HA 0.384 4.724 4.340 -0.000 0.000 0.227 157 L C 1.608 178.454 176.870 -0.041 0.000 1.127 157 L CA -0.408 54.386 54.840 -0.078 0.000 0.884 157 L CB -0.308 41.696 42.059 -0.092 0.000 1.065 157 L HN 0.192 nan 8.230 nan 0.000 0.457 158 A N 1.132 123.913 122.820 -0.065 0.000 2.520 158 A HA 0.244 4.564 4.320 -0.000 0.000 0.235 158 A C 0.291 178.004 177.584 0.215 0.000 1.065 158 A CA 0.618 52.710 52.037 0.092 0.000 0.764 158 A CB 0.324 19.408 19.000 0.140 0.000 1.002 158 A HN 0.147 nan 8.150 nan 0.000 0.502 159 K N 0.588 121.173 120.400 0.308 0.000 2.523 159 K HA 0.284 4.604 4.320 -0.000 0.000 0.257 159 K C -1.027 175.655 176.600 0.136 0.000 0.932 159 K CA -0.801 55.629 56.287 0.238 0.000 0.812 159 K CB 2.111 34.691 32.500 0.133 0.000 1.326 159 K HN 0.760 nan 8.250 nan 0.000 0.433 160 K N 2.177 122.457 120.400 -0.200 0.000 2.322 160 K HA 0.044 4.363 4.320 -0.000 0.000 0.283 160 K C 0.554 176.940 176.600 -0.357 0.000 1.042 160 K CA 0.235 56.081 56.287 -0.736 0.000 0.958 160 K CB 0.243 32.258 32.500 -0.809 0.000 0.984 160 K HN 0.569 nan 8.250 nan 0.000 0.473 161 Y N 3.757 123.794 120.300 -0.438 0.000 2.458 161 Y HA 0.300 4.850 4.550 -0.000 0.000 0.256 161 Y C -0.280 175.295 175.900 -0.541 0.000 1.159 161 Y CA -0.693 57.145 58.100 -0.437 0.000 1.261 161 Y CB 0.241 38.422 38.460 -0.465 0.000 1.119 161 Y HN 0.512 nan 8.280 nan 0.000 0.524 162 R N -0.472 119.555 120.500 -0.789 0.000 2.690 162 R HA 0.241 4.581 4.340 -0.000 0.000 0.269 162 R C -1.986 174.053 176.300 -0.435 0.000 1.037 162 R CA -0.796 54.961 56.100 -0.571 0.000 0.877 162 R CB 0.393 30.296 30.300 -0.661 0.000 1.255 162 R HN 0.082 nan 8.270 nan 0.000 0.467 163 D N 1.268 121.537 120.400 -0.219 0.000 2.434 163 D HA 0.165 4.805 4.640 -0.000 0.000 0.252 163 D C 1.284 177.536 176.300 -0.080 0.000 1.185 163 D CA 0.869 54.794 54.000 -0.126 0.000 0.886 163 D CB 1.475 42.252 40.800 -0.039 0.000 1.148 163 D HN 0.630 nan 8.370 nan 0.000 0.483 164 A N 4.129 126.890 122.820 -0.098 0.000 2.076 164 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 164 A C 1.927 179.588 177.584 0.129 0.000 1.160 164 A CA 1.396 53.422 52.037 -0.019 0.000 0.653 164 A CB -0.129 18.840 19.000 -0.052 0.000 0.801 164 A HN 0.627 nan 8.150 nan 0.000 0.455 165 R N -1.211 119.330 120.500 0.069 0.000 2.072 165 R HA 0.058 4.397 4.340 -0.000 0.000 0.214 165 R C 2.392 178.665 176.300 -0.046 0.000 1.168 165 R CA 1.631 57.734 56.100 0.005 0.000 1.020 165 R CB -0.864 29.429 30.300 -0.012 0.000 0.914 165 R HN 0.546 nan 8.270 nan 0.000 0.449 166 T N -2.407 112.150 114.554 0.004 0.000 3.023 166 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 166 T C 0.272 175.019 174.700 0.079 0.000 1.093 166 T CA 0.688 62.787 62.100 -0.003 0.000 1.129 166 T CB -0.301 68.576 68.868 0.015 0.000 0.899 166 T HN 0.473 nan 8.240 nan 0.000 0.491 167 H N -0.077 118.958 119.070 -0.058 0.000 2.969 167 H HA -0.123 4.433 4.556 -0.000 0.000 0.269 167 H C 0.002 175.310 175.328 -0.033 0.000 1.230 167 H CA 0.024 56.028 56.048 -0.073 0.000 1.123 167 H CB -1.401 28.338 29.762 -0.037 0.000 1.289 167 H HN 0.422 nan 8.280 nan 0.000 0.364 168 Q N 1.572 121.418 119.800 0.077 0.000 2.244 168 Q HA 0.023 4.363 4.340 -0.000 0.000 0.276 168 Q C 0.225 176.265 176.000 0.066 0.000 1.122 168 Q CA 0.213 56.061 55.803 0.076 0.000 0.920 168 Q CB 0.333 29.100 28.738 0.048 0.000 1.186 168 Q HN 0.306 nan 8.270 nan 0.000 0.393 169 H N 3.783 122.884 119.070 0.050 0.000 2.852 169 H HA 0.070 4.625 4.556 -0.000 0.000 0.362 169 H C 0.213 175.610 175.328 0.116 0.000 1.122 169 H CA 0.136 56.231 56.048 0.079 0.000 1.419 169 H CB 0.469 30.294 29.762 0.105 0.000 1.401 169 H HN 0.761 nan 8.280 nan 0.000 0.609 170 I N 1.689 122.372 120.570 0.189 0.000 2.938 170 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 170 I C -2.327 174.107 176.117 0.529 0.000 1.182 170 I CA -1.955 59.518 61.300 0.288 0.000 1.388 170 I CB 0.002 38.129 38.000 0.211 0.000 1.390 170 I HN 0.336 nan 8.210 nan 0.000 0.600 171 P HA 0.053 nan 4.420 nan 0.000 0.274 171 P C -1.198 176.141 177.300 0.066 0.000 1.231 171 P CA -0.044 63.179 63.100 0.204 0.000 0.790 171 P CB 0.229 31.982 31.700 0.088 0.000 0.951 172 Y N 4.413 124.516 120.300 -0.328 0.000 2.584 172 Y HA 0.206 4.755 4.550 -0.000 0.000 0.351 172 Y C 0.158 175.827 175.900 -0.385 0.000 1.030 172 Y CA 0.237 57.852 58.100 -0.807 0.000 1.332 172 Y CB -0.266 37.795 38.460 -0.665 0.000 1.148 172 Y HN 0.237 nan 8.280 nan 0.000 0.528 173 R N 3.431 123.632 120.500 -0.498 0.000 2.831 173 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 173 R C -0.691 175.400 176.300 -0.348 0.000 1.051 173 R CA -1.060 54.824 56.100 -0.360 0.000 0.943 173 R CB 1.244 31.450 30.300 -0.156 0.000 1.228 173 R HN 0.794 nan 8.270 nan 0.000 0.467 174 E N 0.453 120.509 120.200 -0.239 0.000 2.349 174 E HA 0.155 4.505 4.350 -0.000 0.000 0.262 174 E C -0.350 176.202 176.600 -0.081 0.000 1.088 174 E CA -0.646 55.655 56.400 -0.164 0.000 0.899 174 E CB 0.903 30.525 29.700 -0.130 0.000 1.044 174 E HN 0.328 nan 8.360 nan 0.000 0.420 175 N N 1.558 120.235 118.700 -0.038 0.000 2.483 175 N HA -0.029 4.711 4.740 -0.000 0.000 0.264 175 N C -0.800 174.706 175.510 -0.008 0.000 1.197 175 N CA 0.218 53.267 53.050 -0.002 0.000 0.927 175 N CB 0.477 38.978 38.487 0.022 0.000 1.065 175 N HN 0.424 nan 8.380 nan 0.000 0.461 176 K N 2.942 123.342 120.400 0.001 0.000 3.146 176 K HA 0.282 4.602 4.320 -0.000 0.000 0.168 176 K C -1.061 175.541 176.600 0.003 0.000 1.075 176 K CA -0.556 55.728 56.287 -0.006 0.000 0.843 176 K CB 0.359 32.853 32.500 -0.010 0.000 1.002 176 K HN 0.542 nan 8.250 nan 0.000 0.597 177 N N 0.594 119.298 118.700 0.006 0.000 3.116 177 N HA 0.306 5.046 4.740 -0.000 0.000 0.244 177 N C -1.430 174.087 175.510 0.011 0.000 1.485 177 N CA -0.614 52.446 53.050 0.016 0.000 0.884 177 N CB 1.129 39.641 38.487 0.041 0.000 1.415 177 N HN -0.019 nan 8.380 nan 0.000 0.524 178 L N 1.207 122.445 121.223 0.025 0.000 2.453 178 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 178 L C 1.021 177.905 176.870 0.023 0.000 1.182 178 L CA 0.495 55.350 54.840 0.024 0.000 0.858 178 L CB 0.053 42.150 42.059 0.064 0.000 1.120 178 L HN 0.417 nan 8.230 nan 0.000 0.474 179 T N 0.861 115.418 114.554 0.004 0.000 2.927 179 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 179 T C 0.526 175.238 174.700 0.020 0.000 0.998 179 T CA -0.221 61.883 62.100 0.007 0.000 1.019 179 T CB 1.641 70.492 68.868 -0.029 0.000 1.061 179 T HN 0.762 nan 8.240 nan 0.000 0.518 180 G N 0.148 108.971 108.800 0.038 0.000 2.857 180 G HA2 0.502 4.462 3.960 -0.000 0.000 0.217 180 G HA3 0.502 4.462 3.960 -0.000 0.000 0.217 180 G C -0.329 174.618 174.900 0.077 0.000 1.357 180 G CA -0.658 44.474 45.100 0.052 0.000 1.033 180 G HN 0.666 nan 8.290 nan 0.000 0.571 181 T N 0.719 115.339 114.554 0.110 0.000 2.928 181 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 181 T C 1.506 176.274 174.700 0.113 0.000 1.035 181 T CA 0.463 62.634 62.100 0.117 0.000 1.145 181 T CB 1.368 70.341 68.868 0.174 0.000 0.963 181 T HN 0.684 nan 8.240 nan 0.000 0.545 182 A N 3.436 126.337 122.820 0.135 0.000 2.067 182 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 182 A C 2.298 179.919 177.584 0.061 0.000 1.156 182 A CA 0.752 52.911 52.037 0.204 0.000 0.683 182 A CB -0.337 18.901 19.000 0.397 0.000 0.808 182 A HN 0.822 nan 8.150 nan 0.000 0.455 183 R N -1.515 118.953 120.500 -0.052 0.000 2.096 183 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 183 R C 0.747 176.900 176.300 -0.244 0.000 1.127 183 R CA 1.695 57.691 56.100 -0.172 0.000 0.968 183 R CB -0.192 29.767 30.300 -0.569 0.000 0.861 183 R HN 0.595 nan 8.270 nan 0.000 0.440 184 Y N -0.593 119.773 120.300 0.110 0.000 2.467 184 Y HA 0.401 4.951 4.550 -0.000 0.000 0.250 184 Y C 0.582 176.564 175.900 0.137 0.000 1.155 184 Y CA -0.316 57.874 58.100 0.150 0.000 1.249 184 Y CB 0.110 38.645 38.460 0.126 0.000 1.146 184 Y HN 0.035 nan 8.280 nan 0.000 0.524 185 A N 1.086 123.949 122.820 0.071 0.000 2.483 185 A HA 0.342 4.662 4.320 -0.000 0.000 0.238 185 A C 0.810 178.357 177.584 -0.062 0.000 1.070 185 A CA 0.106 52.105 52.037 -0.063 0.000 0.770 185 A CB -0.082 18.701 19.000 -0.361 0.000 1.008 185 A HN 0.368 nan 8.150 nan 0.000 0.497 186 S N 1.940 117.657 115.700 0.029 0.000 2.632 186 S HA 0.386 4.856 4.470 -0.000 0.000 0.267 186 S C 1.251 175.849 174.600 -0.004 0.000 1.276 186 S CA -0.664 57.619 58.200 0.139 0.000 0.998 186 S CB 0.457 63.746 63.200 0.149 0.000 0.953 186 S HN 0.462 nan 8.310 nan 0.000 0.547 187 I N 1.748 122.370 120.570 0.087 0.000 2.151 187 I HA -0.204 3.965 4.170 -0.000 0.000 0.243 187 I C 2.183 178.342 176.117 0.071 0.000 1.080 187 I CA 1.357 62.708 61.300 0.084 0.000 1.339 187 I CB -1.997 36.049 38.000 0.075 0.000 1.039 187 I HN 0.676 nan 8.210 nan 0.000 0.409 188 N N 0.793 119.537 118.700 0.073 0.000 2.094 188 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 188 N C 1.809 177.361 175.510 0.070 0.000 1.023 188 N CA 2.065 55.169 53.050 0.090 0.000 0.857 188 N CB -0.751 37.812 38.487 0.127 0.000 1.013 188 N HN 0.394 nan 8.380 nan 0.000 0.426 189 T N 1.041 115.606 114.554 0.018 0.000 2.720 189 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 189 T C 1.563 176.277 174.700 0.024 0.000 1.037 189 T CA 1.174 63.266 62.100 -0.012 0.000 1.144 189 T CB -0.308 68.500 68.868 -0.100 0.000 0.864 189 T HN 0.362 nan 8.240 nan 0.000 0.444 190 H N 0.720 119.828 119.070 0.064 0.000 2.423 190 H HA 0.150 4.706 4.556 -0.000 0.000 0.297 190 H C 2.102 177.456 175.328 0.043 0.000 1.075 190 H CA 0.753 56.821 56.048 0.032 0.000 1.342 190 H CB -0.409 29.260 29.762 -0.155 0.000 1.395 190 H HN 0.313 nan 8.280 nan 0.000 0.530 191 L N -0.309 121.000 121.223 0.143 0.000 2.610 191 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 191 L C 1.176 178.085 176.870 0.065 0.000 1.149 191 L CA 0.589 55.479 54.840 0.084 0.000 0.872 191 L CB -0.091 42.006 42.059 0.063 0.000 0.992 191 L HN 0.370 nan 8.230 nan 0.000 0.447 192 G N 1.174 110.022 108.800 0.080 0.000 2.182 192 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.248 192 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.248 192 G C 0.010 174.915 174.900 0.008 0.000 1.042 192 G CA -0.149 44.979 45.100 0.047 0.000 0.775 192 G HN 0.300 nan 8.290 nan 0.000 0.501 193 I N -0.277 120.310 120.570 0.028 0.000 2.498 193 I HA 0.424 4.594 4.170 -0.000 0.000 0.301 193 I C 0.711 176.874 176.117 0.077 0.000 0.984 193 I CA -1.155 60.149 61.300 0.007 0.000 1.204 193 I CB 1.478 39.516 38.000 0.062 0.000 1.362 193 I HN 0.134 nan 8.210 nan 0.000 0.471 194 E N 4.358 124.600 120.200 0.071 0.000 2.415 194 E HA 0.001 4.351 4.350 -0.000 0.000 0.263 194 E C -0.784 176.035 176.600 0.366 0.000 0.995 194 E CA 0.330 56.843 56.400 0.189 0.000 0.915 194 E CB 0.509 30.323 29.700 0.191 0.000 0.951 194 E HN 0.349 nan 8.360 nan 0.000 0.449 195 Q N 2.051 122.003 119.800 0.254 0.000 2.306 195 Q HA 0.440 4.780 4.340 -0.000 0.000 0.241 195 Q C -0.355 175.726 176.000 0.135 0.000 0.948 195 Q CA -0.270 55.654 55.803 0.201 0.000 0.886 195 Q CB 1.376 30.186 28.738 0.120 0.000 1.227 195 Q HN 0.752 nan 8.270 nan 0.000 0.457 196 S N 0.069 115.752 115.700 -0.028 0.000 2.903 196 S HA 0.405 4.875 4.470 -0.000 0.000 0.314 196 S C 0.467 174.868 174.600 -0.331 0.000 1.177 196 S CA -0.994 57.037 58.200 -0.282 0.000 0.859 196 S CB 1.034 63.865 63.200 -0.614 0.000 1.265 196 S HN 0.655 nan 8.310 nan 0.000 0.584 197 R N 1.097 121.250 120.500 -0.578 0.000 2.119 197 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 197 R C 2.537 178.727 176.300 -0.183 0.000 1.146 197 R CA 2.185 57.919 56.100 -0.610 0.000 0.962 197 R CB -0.605 29.286 30.300 -0.681 0.000 0.863 197 R HN 0.773 nan 8.270 nan 0.000 0.442 198 R N 0.610 121.004 120.500 -0.177 0.000 2.159 198 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 198 R C 1.095 177.394 176.300 -0.000 0.000 1.131 198 R CA 1.861 57.907 56.100 -0.091 0.000 0.982 198 R CB -0.369 29.849 30.300 -0.136 0.000 0.868 198 R HN 0.252 nan 8.270 nan 0.000 0.453 199 D N 1.037 121.447 120.400 0.017 0.000 2.149 199 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 199 D C 1.056 177.444 176.300 0.146 0.000 0.972 199 D CA 1.052 55.103 54.000 0.084 0.000 0.835 199 D CB -0.157 40.693 40.800 0.082 0.000 0.966 199 D HN 0.251 nan 8.370 nan 0.000 0.476 200 D N 0.766 121.270 120.400 0.173 0.000 2.117 200 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 200 D C 2.385 178.842 176.300 0.260 0.000 0.987 200 D CA 0.412 54.566 54.000 0.258 0.000 0.829 200 D CB -0.201 40.834 40.800 0.391 0.000 0.961 200 D HN 0.206 nan 8.370 nan 0.000 0.460 201 L N 0.505 121.880 121.223 0.253 0.000 2.056 201 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 201 L C 2.444 179.461 176.870 0.244 0.000 1.078 201 L CA 1.000 56.001 54.840 0.267 0.000 0.749 201 L CB -0.333 41.847 42.059 0.202 0.000 0.901 201 L HN 0.025 nan 8.230 nan 0.000 0.433 202 E N 0.105 120.393 120.200 0.147 0.000 2.058 202 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 202 E C 2.250 178.908 176.600 0.097 0.000 0.997 202 E CA 1.651 58.105 56.400 0.090 0.000 0.801 202 E CB 0.098 29.857 29.700 0.098 0.000 0.746 202 E HN 0.363 nan 8.360 nan 0.000 0.450 203 S N 0.796 116.646 115.700 0.250 0.000 2.374 203 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 203 S C 1.875 176.620 174.600 0.242 0.000 1.037 203 S CA 1.077 59.503 58.200 0.376 0.000 1.024 203 S CB -0.363 63.031 63.200 0.324 0.000 0.861 203 S HN 0.252 nan 8.310 nan 0.000 0.456 204 L N 2.019 123.352 121.223 0.184 0.000 2.042 204 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 204 L C 2.323 179.211 176.870 0.030 0.000 1.076 204 L CA 1.895 56.786 54.840 0.086 0.000 0.749 204 L CB -1.247 40.900 42.059 0.146 0.000 0.893 204 L HN 0.335 nan 8.230 nan 0.000 0.432 205 G N -1.610 107.283 108.800 0.155 0.000 2.469 205 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 205 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 205 G C 1.306 176.188 174.900 -0.030 0.000 1.150 205 G CA 1.210 46.371 45.100 0.101 0.000 0.763 205 G HN 0.460 nan 8.290 nan 0.000 0.561 206 Y N 0.445 120.897 120.300 0.252 0.000 2.242 206 Y HA -0.000 4.549 4.550 -0.000 0.000 0.291 206 Y C 2.996 178.973 175.900 0.129 0.000 1.137 206 Y CA 0.304 58.573 58.100 0.282 0.000 1.181 206 Y CB -0.743 37.996 38.460 0.465 0.000 0.989 206 Y HN 0.050 nan 8.280 nan 0.000 0.527 207 V N 0.055 119.995 119.914 0.042 0.000 2.343 207 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 207 V C 2.310 178.093 176.094 -0.518 0.000 1.051 207 V CA 1.597 63.656 62.300 -0.402 0.000 1.036 207 V CB -0.846 30.637 31.823 -0.567 0.000 0.654 207 V HN 0.358 nan 8.190 nan 0.000 0.451 208 L N -1.215 119.853 121.223 -0.260 0.000 2.017 208 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 208 L C 2.623 179.379 176.870 -0.189 0.000 1.073 208 L CA 1.283 56.035 54.840 -0.145 0.000 0.745 208 L CB -0.591 41.446 42.059 -0.037 0.000 0.894 208 L HN 0.281 nan 8.230 nan 0.000 0.432 209 M N -1.099 118.428 119.600 -0.122 0.000 2.279 209 M HA -0.219 4.260 4.480 -0.000 0.000 0.264 209 M C 2.267 178.474 176.300 -0.155 0.000 1.062 209 M CA 1.560 56.753 55.300 -0.179 0.000 1.099 209 M CB -1.105 31.496 32.600 0.002 0.000 1.394 209 M HN 0.234 nan 8.290 nan 0.000 0.426 210 Y N 0.302 120.452 120.300 -0.249 0.000 2.200 210 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 210 Y C 1.916 177.630 175.900 -0.309 0.000 1.137 210 Y CA 1.554 59.495 58.100 -0.266 0.000 1.163 210 Y CB -0.440 37.869 38.460 -0.253 0.000 0.988 210 Y HN 0.024 nan 8.280 nan 0.000 0.518 211 F N 0.879 120.582 119.950 -0.412 0.000 2.216 211 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 211 F C 2.204 177.846 175.800 -0.262 0.000 1.085 211 F CA 1.215 58.853 58.000 -0.604 0.000 1.326 211 F CB -1.037 37.805 39.000 -0.263 0.000 1.027 211 F HN 0.197 nan 8.300 nan 0.000 0.497 212 N N -0.267 118.341 118.700 -0.153 0.000 2.207 212 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 212 N C 1.852 177.234 175.510 -0.213 0.000 1.020 212 N CA 0.770 53.632 53.050 -0.314 0.000 0.858 212 N CB -0.292 37.632 38.487 -0.939 0.000 0.991 212 N HN 0.132 nan 8.380 nan 0.000 0.427 213 L N -0.377 120.712 121.223 -0.222 0.000 2.249 213 L HA 0.195 4.534 4.340 -0.000 0.000 0.207 213 L C 1.770 178.618 176.870 -0.037 0.000 1.090 213 L CA 1.173 55.962 54.840 -0.084 0.000 0.802 213 L CB -1.108 40.886 42.059 -0.108 0.000 0.947 213 L HN 0.366 nan 8.230 nan 0.000 0.453 214 G N -0.696 108.065 108.800 -0.066 0.000 2.299 214 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 214 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 214 G C 0.354 175.185 174.900 -0.115 0.000 1.027 214 G CA 0.474 45.550 45.100 -0.039 0.000 0.619 214 G HN 0.681 nan 8.290 nan 0.000 0.513 215 S N -0.760 114.898 115.700 -0.069 0.000 2.560 215 S HA 0.645 5.115 4.470 -0.000 0.000 0.283 215 S C -0.664 173.885 174.600 -0.086 0.000 1.141 215 S CA -0.797 57.417 58.200 0.024 0.000 0.902 215 S CB 1.478 64.680 63.200 0.002 0.000 1.104 215 S HN 0.879 nan 8.310 nan 0.000 0.454 216 L N 3.289 124.398 121.223 -0.190 0.000 2.439 216 L HA 0.361 4.701 4.340 -0.000 0.000 0.269 216 L C -0.930 175.545 176.870 -0.659 0.000 1.179 216 L CA -2.108 52.352 54.840 -0.633 0.000 0.828 216 L CB 0.675 42.044 42.059 -1.150 0.000 1.106 216 L HN 0.570 nan 8.230 nan 0.000 0.467 217 P HA -0.167 nan 4.420 nan 0.000 0.223 217 P C 0.481 177.723 177.300 -0.098 0.000 1.144 217 P CA 1.403 64.352 63.100 -0.250 0.000 0.783 217 P CB -0.072 31.586 31.700 -0.069 0.000 0.771 218 W N -0.632 120.644 121.300 -0.041 0.000 3.102 218 W HA 0.513 5.173 4.660 -0.000 0.000 0.401 218 W C 0.398 176.871 176.519 -0.076 0.000 1.070 218 W CA -0.923 56.377 57.345 -0.074 0.000 1.921 218 W CB -0.992 28.394 29.460 -0.123 0.000 1.118 218 W HN -0.138 nan 8.180 nan 0.000 0.647 219 Q N 1.088 120.802 119.800 -0.144 0.000 2.230 219 Q HA 0.465 4.805 4.340 -0.000 0.000 0.248 219 Q C 1.032 177.019 176.000 -0.022 0.000 0.915 219 Q CA 0.164 55.912 55.803 -0.091 0.000 0.900 219 Q CB 1.267 29.909 28.738 -0.160 0.000 1.229 219 Q HN 0.468 nan 8.270 nan 0.000 0.439 220 G N 2.919 111.721 108.800 0.003 0.000 2.326 220 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.286 220 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.286 220 G C -0.632 174.279 174.900 0.019 0.000 1.096 220 G CA 0.287 45.394 45.100 0.011 0.000 1.003 220 G HN 0.432 nan 8.290 nan 0.000 0.503 230 Y N 3.231 123.519 120.300 -0.020 0.000 2.151 230 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 230 Y C 2.418 178.262 175.900 -0.092 0.000 1.166 230 Y CA 2.696 60.776 58.100 -0.033 0.000 1.163 230 Y CB -0.018 38.444 38.460 0.002 0.000 0.974 230 Y HN 0.339 nan 8.280 nan 0.000 0.511 231 E N -0.139 120.061 120.200 -0.001 0.000 2.110 231 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 231 E C 2.289 178.779 176.600 -0.184 0.000 0.988 231 E CA 1.508 57.851 56.400 -0.096 0.000 0.804 231 E CB -0.103 29.595 29.700 -0.003 0.000 0.745 231 E HN 0.422 nan 8.360 nan 0.000 0.458 232 R N -0.104 120.320 120.500 -0.128 0.000 2.062 232 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 232 R C 2.545 178.727 176.300 -0.198 0.000 1.136 232 R CA 1.619 57.648 56.100 -0.119 0.000 0.948 232 R CB -0.564 29.706 30.300 -0.051 0.000 0.845 232 R HN 0.267 nan 8.270 nan 0.000 0.430 233 I N 0.947 121.375 120.570 -0.238 0.000 2.185 233 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 233 I C 2.304 178.035 176.117 -0.643 0.000 1.088 233 I CA 1.377 62.480 61.300 -0.330 0.000 1.347 233 I CB -0.391 37.431 38.000 -0.297 0.000 1.041 233 I HN 0.129 nan 8.210 nan 0.000 0.415 234 S N 0.312 115.496 115.700 -0.859 0.000 2.353 234 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 234 S C 1.912 176.182 174.600 -0.549 0.000 1.035 234 S CA 1.356 58.944 58.200 -1.020 0.000 1.025 234 S CB -0.302 62.415 63.200 -0.805 0.000 0.902 234 S HN 0.445 nan 8.310 nan 0.000 0.440 235 E N 1.123 121.111 120.200 -0.353 0.000 2.031 235 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 235 E C 2.162 178.661 176.600 -0.169 0.000 0.994 235 E CA 1.082 57.359 56.400 -0.206 0.000 0.800 235 E CB -0.358 29.261 29.700 -0.135 0.000 0.752 235 E HN 0.267 nan 8.360 nan 0.000 0.447 236 K N 1.720 122.029 120.400 -0.151 0.000 2.063 236 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 236 K C 2.036 178.586 176.600 -0.084 0.000 1.048 236 K CA 1.702 57.962 56.287 -0.045 0.000 0.928 236 K CB -0.197 32.336 32.500 0.055 0.000 0.713 236 K HN -0.047 nan 8.250 nan 0.000 0.442 237 K N -0.392 119.786 120.400 -0.370 0.000 2.057 237 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 237 K C 2.045 178.452 176.600 -0.321 0.000 1.049 237 K CA 1.721 57.603 56.287 -0.675 0.000 0.931 237 K CB -0.086 31.735 32.500 -1.133 0.000 0.714 237 K HN 0.171 nan 8.250 nan 0.000 0.440 238 M N -0.007 119.449 119.600 -0.240 0.000 2.394 238 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 238 M C 1.681 177.953 176.300 -0.048 0.000 1.073 238 M CA 1.019 56.249 55.300 -0.118 0.000 1.111 238 M CB 0.364 32.895 32.600 -0.115 0.000 1.401 238 M HN 0.066 nan 8.290 nan 0.000 0.448 239 S N -0.708 114.967 115.700 -0.041 0.000 2.470 239 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 239 S C 0.800 175.432 174.600 0.053 0.000 1.006 239 S CA 0.522 58.726 58.200 0.006 0.000 0.934 239 S CB 0.001 63.202 63.200 0.002 0.000 0.778 239 S HN 0.338 nan 8.310 nan 0.000 0.517 240 T N 5.201 119.809 114.554 0.090 0.000 2.875 240 T HA 0.246 4.595 4.350 -0.000 0.000 0.307 240 T C -2.449 172.351 174.700 0.167 0.000 1.013 240 T CA -1.277 60.920 62.100 0.161 0.000 0.970 240 T CB 0.621 69.665 68.868 0.293 0.000 0.986 240 T HN 0.187 nan 8.240 nan 0.000 0.536 241 P HA 0.169 nan 4.420 nan 0.000 0.266 241 P C 1.183 178.586 177.300 0.171 0.000 1.195 241 P CA -0.290 62.888 63.100 0.130 0.000 0.768 241 P CB 0.971 32.731 31.700 0.100 0.000 0.838 242 I N 1.616 122.292 120.570 0.178 0.000 2.087 242 I HA -0.353 3.816 4.170 -0.000 0.000 0.240 242 I C 2.089 178.322 176.117 0.193 0.000 1.054 242 I CA 1.935 63.359 61.300 0.207 0.000 1.311 242 I CB -0.796 37.314 38.000 0.183 0.000 1.024 242 I HN 0.354 nan 8.210 nan 0.000 0.402 243 E N 0.451 120.746 120.200 0.158 0.000 2.219 243 E HA -0.174 4.175 4.350 -0.000 0.000 0.198 243 E C 2.097 178.785 176.600 0.147 0.000 0.998 243 E CA 1.097 57.585 56.400 0.147 0.000 0.818 243 E CB -0.336 29.434 29.700 0.115 0.000 0.741 243 E HN 0.365 nan 8.360 nan 0.000 0.477 244 V N 0.237 120.238 119.914 0.143 0.000 2.535 244 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 244 V C 2.032 178.221 176.094 0.158 0.000 1.045 244 V CA 1.133 63.513 62.300 0.134 0.000 1.058 244 V CB -0.322 31.573 31.823 0.120 0.000 0.689 244 V HN 0.240 nan 8.190 nan 0.000 0.461 245 L N 0.606 121.944 121.223 0.191 0.000 1.994 245 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 245 L C 2.036 179.028 176.870 0.205 0.000 1.071 245 L CA 2.287 57.250 54.840 0.205 0.000 0.745 245 L CB -0.865 41.364 42.059 0.282 0.000 0.892 245 L HN 0.381 nan 8.230 nan 0.000 0.431 246 C N 0.317 119.757 119.300 0.234 0.000 2.551 246 C HA 0.127 4.586 4.460 -0.000 0.000 0.284 246 C C 1.188 176.383 174.990 0.342 0.000 1.329 246 C CA -0.849 58.341 59.018 0.287 0.000 1.683 246 C CB -2.159 25.763 27.740 0.305 0.000 1.730 246 C HN 0.322 nan 8.230 nan 0.000 0.591 247 K N 1.351 121.906 120.400 0.257 0.000 2.453 247 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 247 K C 1.233 177.904 176.600 0.117 0.000 1.045 247 K CA 1.225 57.617 56.287 0.174 0.000 1.059 247 K CB -0.107 32.469 32.500 0.126 0.000 0.901 247 K HN 0.562 nan 8.250 nan 0.000 0.475 248 G N 2.961 111.769 108.800 0.013 0.000 2.157 248 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 248 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 248 G C -0.809 173.826 174.900 -0.442 0.000 0.979 248 G CA 0.153 45.133 45.100 -0.200 0.000 0.650 248 G HN 0.586 nan 8.290 nan 0.000 0.529 249 Y N -0.462 119.902 120.300 0.107 0.000 2.602 249 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 249 Y C -2.051 173.986 175.900 0.230 0.000 1.029 249 Y CA -2.507 55.681 58.100 0.147 0.000 1.080 249 Y CB 1.166 39.681 38.460 0.091 0.000 1.284 249 Y HN -0.063 nan 8.280 nan 0.000 0.485 250 P HA -0.028 nan 4.420 nan 0.000 0.262 250 P C 0.550 178.064 177.300 0.357 0.000 1.182 250 P CA 0.493 63.818 63.100 0.374 0.000 0.761 250 P CB 0.654 32.611 31.700 0.428 0.000 0.795 251 S N 1.527 117.350 115.700 0.204 0.000 2.488 251 S HA -0.229 4.240 4.470 -0.000 0.000 0.246 251 S C 1.419 176.077 174.600 0.096 0.000 0.992 251 S CA 1.227 59.521 58.200 0.157 0.000 0.963 251 S CB -0.611 62.647 63.200 0.096 0.000 0.754 251 S HN 0.408 nan 8.310 nan 0.000 0.519 252 E N 0.830 121.027 120.200 -0.004 0.000 2.204 252 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 252 E C 1.301 177.763 176.600 -0.230 0.000 0.990 252 E CA 1.100 57.346 56.400 -0.256 0.000 0.821 252 E CB -0.450 28.950 29.700 -0.500 0.000 0.750 252 E HN 0.708 nan 8.360 nan 0.000 0.477 253 F N 0.142 120.220 119.950 0.213 0.000 2.163 253 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 253 F C 2.280 178.238 175.800 0.263 0.000 1.094 253 F CA 1.044 59.217 58.000 0.288 0.000 1.290 253 F CB -0.651 38.489 39.000 0.233 0.000 1.017 253 F HN 0.035 nan 8.300 nan 0.000 0.483 254 A N -0.591 122.439 122.820 0.350 0.000 1.968 254 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 254 A C 2.179 179.888 177.584 0.209 0.000 1.169 254 A CA 2.014 54.211 52.037 0.267 0.000 0.638 254 A CB -1.219 17.916 19.000 0.225 0.000 0.812 254 A HN 0.339 nan 8.150 nan 0.000 0.446 255 T N -1.573 113.076 114.554 0.158 0.000 2.821 255 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 255 T C 1.744 176.538 174.700 0.157 0.000 1.046 255 T CA 1.468 63.642 62.100 0.123 0.000 1.139 255 T CB -0.405 68.486 68.868 0.038 0.000 0.871 255 T HN 0.579 nan 8.240 nan 0.000 0.454 256 Y N 1.835 122.156 120.300 0.035 0.000 2.070 256 Y HA -0.114 4.436 4.550 -0.000 0.000 0.280 256 Y C 2.048 178.063 175.900 0.191 0.000 1.148 256 Y CA 1.242 59.398 58.100 0.093 0.000 1.125 256 Y CB -0.554 37.989 38.460 0.138 0.000 0.975 256 Y HN 0.077 nan 8.280 nan 0.000 0.492 257 L N 0.306 121.709 121.223 0.299 0.000 2.012 257 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 257 L C 2.398 179.310 176.870 0.071 0.000 1.073 257 L CA 1.529 56.465 54.840 0.160 0.000 0.748 257 L CB -0.693 41.482 42.059 0.194 0.000 0.891 257 L HN 0.351 nan 8.230 nan 0.000 0.431 258 N N -0.300 118.467 118.700 0.112 0.000 2.084 258 N HA -0.232 4.507 4.740 -0.000 0.000 0.190 258 N C 1.810 177.342 175.510 0.038 0.000 1.030 258 N CA 1.448 54.546 53.050 0.081 0.000 0.849 258 N CB -0.300 38.250 38.487 0.105 0.000 1.012 258 N HN 0.190 nan 8.380 nan 0.000 0.423 259 F N 1.832 121.748 119.950 -0.057 0.000 2.091 259 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 259 F C 2.535 178.253 175.800 -0.137 0.000 1.103 259 F CA 1.215 59.159 58.000 -0.092 0.000 1.228 259 F CB -0.616 38.347 39.000 -0.061 0.000 0.984 259 F HN 0.049 nan 8.300 nan 0.000 0.477 260 C N 1.317 120.501 119.300 -0.193 0.000 2.432 260 C HA -0.162 4.297 4.460 -0.000 0.000 0.277 260 C C 2.766 177.639 174.990 -0.194 0.000 1.249 260 C CA 1.051 59.929 59.018 -0.234 0.000 1.725 260 C CB -1.185 26.453 27.740 -0.171 0.000 2.028 260 C HN 0.413 nan 8.230 nan 0.000 0.477 261 R N 1.142 121.576 120.500 -0.111 0.000 2.193 261 R HA -0.071 4.268 4.340 -0.000 0.000 0.229 261 R C 1.999 178.227 176.300 -0.119 0.000 1.110 261 R CA 1.177 57.239 56.100 -0.064 0.000 0.988 261 R CB -0.854 29.443 30.300 -0.005 0.000 0.871 261 R HN 0.516 nan 8.270 nan 0.000 0.458 262 S N 0.914 116.489 115.700 -0.209 0.000 2.461 262 S HA 0.095 4.564 4.470 -0.000 0.000 0.228 262 S C 1.072 175.485 174.600 -0.311 0.000 1.005 262 S CA 0.043 58.093 58.200 -0.251 0.000 0.942 262 S CB 0.012 63.031 63.200 -0.302 0.000 0.776 262 S HN 0.159 nan 8.310 nan 0.000 0.514 263 L N 2.260 123.251 121.223 -0.387 0.000 2.483 263 L HA 0.123 4.462 4.340 -0.000 0.000 0.276 263 L C 0.870 177.605 176.870 -0.225 0.000 1.213 263 L CA 0.098 54.728 54.840 -0.351 0.000 0.843 263 L CB 0.261 42.108 42.059 -0.353 0.000 1.107 263 L HN 0.117 nan 8.230 nan 0.000 0.487 264 R N 1.002 121.378 120.500 -0.207 0.000 2.500 264 R HA 0.082 4.421 4.340 -0.000 0.000 0.275 264 R C 0.839 177.041 176.300 -0.163 0.000 1.051 264 R CA -0.531 55.468 56.100 -0.168 0.000 1.088 264 R CB 0.690 30.892 30.300 -0.162 0.000 1.063 264 R HN 0.492 nan 8.270 nan 0.000 0.511 265 F N 2.422 122.188 119.950 -0.307 0.000 2.048 265 F HA -0.340 4.187 4.527 -0.000 0.000 0.296 265 F C 1.663 177.274 175.800 -0.315 0.000 1.109 265 F CA 2.550 60.382 58.000 -0.281 0.000 1.214 265 F CB 0.001 38.760 39.000 -0.403 0.000 0.963 265 F HN 0.643 nan 8.300 nan 0.000 0.491 266 D N -1.254 118.855 120.400 -0.484 0.000 2.342 266 D HA 0.035 4.675 4.640 -0.000 0.000 0.221 266 D C -0.095 175.993 176.300 -0.354 0.000 1.101 266 D CA -0.161 53.363 54.000 -0.794 0.000 0.837 266 D CB -1.071 39.200 40.800 -0.882 0.000 0.938 266 D HN 0.169 nan 8.370 nan 0.000 0.508 267 D N 1.273 121.516 120.400 -0.262 0.000 2.382 267 D HA 0.052 4.692 4.640 -0.000 0.000 0.240 267 D C -0.007 176.204 176.300 -0.148 0.000 1.146 267 D CA 0.153 54.048 54.000 -0.174 0.000 0.897 267 D CB 1.123 41.809 40.800 -0.190 0.000 1.197 267 D HN 0.113 nan 8.370 nan 0.000 0.432 268 K N 2.275 122.625 120.400 -0.082 0.000 2.211 268 K HA 0.384 4.704 4.320 -0.000 0.000 0.275 268 K C -2.504 174.026 176.600 -0.118 0.000 1.024 268 K CA -1.506 54.754 56.287 -0.044 0.000 0.887 268 K CB 0.990 33.522 32.500 0.053 0.000 1.084 268 K HN 0.067 nan 8.250 nan 0.000 0.463 269 P HA 0.043 nan 4.420 nan 0.000 0.274 269 P C -1.097 175.982 177.300 -0.368 0.000 1.231 269 P CA -0.365 62.524 63.100 -0.353 0.000 0.790 269 P CB 0.551 31.904 31.700 -0.578 0.000 0.951 270 D N 1.363 121.730 120.400 -0.054 0.000 2.494 270 D HA 0.050 4.689 4.640 -0.000 0.000 0.217 270 D C 0.404 176.723 176.300 0.032 0.000 1.153 270 D CA -0.076 53.933 54.000 0.016 0.000 0.954 270 D CB -0.015 40.801 40.800 0.028 0.000 1.034 270 D HN 0.274 nan 8.370 nan 0.000 0.518 271 Y N 0.920 121.310 120.300 0.150 0.000 2.224 271 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 271 Y C 2.630 178.589 175.900 0.099 0.000 1.146 271 Y CA 0.704 58.886 58.100 0.137 0.000 1.182 271 Y CB -0.315 38.220 38.460 0.126 0.000 0.983 271 Y HN 0.291 nan 8.280 nan 0.000 0.524 272 S N -0.614 115.229 115.700 0.239 0.000 2.368 272 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 272 S C 1.794 176.441 174.600 0.077 0.000 1.030 272 S CA 1.527 59.810 58.200 0.138 0.000 0.999 272 S CB -0.949 62.322 63.200 0.117 0.000 0.844 272 S HN 0.596 nan 8.310 nan 0.000 0.459 273 Y N 2.564 122.827 120.300 -0.062 0.000 2.181 273 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 273 Y C 1.898 177.681 175.900 -0.195 0.000 1.146 273 Y CA 1.225 59.219 58.100 -0.177 0.000 1.164 273 Y CB -0.504 37.760 38.460 -0.326 0.000 0.982 273 Y HN 0.126 nan 8.280 nan 0.000 0.515 274 L N -0.240 120.880 121.223 -0.173 0.000 2.046 274 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 274 L C 2.687 179.577 176.870 0.033 0.000 1.077 274 L CA 1.565 56.350 54.840 -0.091 0.000 0.747 274 L CB -0.527 41.661 42.059 0.214 0.000 0.896 274 L HN 0.124 nan 8.230 nan 0.000 0.432 275 R N -0.399 120.157 120.500 0.094 0.000 2.090 275 R HA -0.187 4.153 4.340 -0.000 0.000 0.228 275 R C 2.319 178.620 176.300 0.001 0.000 1.110 275 R CA 1.248 57.423 56.100 0.125 0.000 0.973 275 R CB -0.163 30.193 30.300 0.093 0.000 0.869 275 R HN 0.269 nan 8.270 nan 0.000 0.440 276 Q N 1.157 120.893 119.800 -0.106 0.000 2.061 276 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 276 Q C 1.903 177.757 176.000 -0.244 0.000 0.984 276 Q CA 1.595 57.308 55.803 -0.150 0.000 0.846 276 Q CB -0.301 28.340 28.738 -0.161 0.000 0.902 276 Q HN 0.318 nan 8.270 nan 0.000 0.421 277 L N -0.650 120.288 121.223 -0.475 0.000 1.990 277 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 277 L C 2.240 178.829 176.870 -0.469 0.000 1.072 277 L CA 1.672 56.153 54.840 -0.598 0.000 0.755 277 L CB -0.581 40.905 42.059 -0.956 0.000 0.889 277 L HN 0.288 nan 8.230 nan 0.000 0.432 278 F N -0.529 119.309 119.950 -0.187 0.000 2.186 278 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 278 F C 2.726 178.477 175.800 -0.080 0.000 1.090 278 F CA 0.921 58.832 58.000 -0.148 0.000 1.307 278 F CB -0.579 38.322 39.000 -0.166 0.000 1.019 278 F HN -0.087 nan 8.300 nan 0.000 0.489 279 R N 0.327 120.846 120.500 0.031 0.000 2.073 279 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 279 R C 1.910 178.187 176.300 -0.037 0.000 1.134 279 R CA 1.507 57.565 56.100 -0.071 0.000 0.952 279 R CB -0.708 29.539 30.300 -0.088 0.000 0.850 279 R HN 0.260 nan 8.270 nan 0.000 0.433 280 N N 1.176 119.888 118.700 0.020 0.000 2.149 280 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 280 N C 1.684 177.242 175.510 0.079 0.000 1.019 280 N CA 0.873 53.973 53.050 0.083 0.000 0.857 280 N CB -0.327 38.167 38.487 0.012 0.000 0.997 280 N HN 0.107 nan 8.380 nan 0.000 0.426 281 L N -0.177 121.080 121.223 0.056 0.000 2.093 281 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 281 L C 1.922 178.880 176.870 0.147 0.000 1.085 281 L CA 1.215 56.106 54.840 0.085 0.000 0.755 281 L CB -0.830 41.283 42.059 0.090 0.000 0.904 281 L HN 0.004 nan 8.230 nan 0.000 0.435 282 F N 0.534 120.496 119.950 0.021 0.000 2.026 282 F HA -0.264 4.263 4.527 -0.000 0.000 0.296 282 F C 2.526 178.301 175.800 -0.042 0.000 1.133 282 F CA 2.373 60.422 58.000 0.083 0.000 1.188 282 F CB -0.734 38.246 39.000 -0.034 0.000 0.968 282 F HN 0.296 nan 8.300 nan 0.000 0.476 283 H N -0.920 118.267 119.070 0.196 0.000 2.319 283 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 283 H C 2.391 177.651 175.328 -0.113 0.000 1.097 283 H CA 1.627 57.684 56.048 0.016 0.000 1.285 283 H CB -0.307 29.497 29.762 0.070 0.000 1.368 283 H HN 0.171 nan 8.280 nan 0.000 0.495 284 R N 0.711 121.234 120.500 0.037 0.000 2.159 284 R HA -0.149 4.190 4.340 -0.000 0.000 0.237 284 R C 1.452 177.642 176.300 -0.183 0.000 1.131 284 R CA 1.189 57.259 56.100 -0.051 0.000 0.982 284 R CB 0.170 30.457 30.300 -0.023 0.000 0.868 284 R HN 0.400 nan 8.270 nan 0.000 0.453 285 Q N -1.040 118.542 119.800 -0.363 0.000 2.432 285 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 285 Q C 1.041 176.563 176.000 -0.796 0.000 0.945 285 Q CA 0.999 56.386 55.803 -0.693 0.000 0.924 285 Q CB 0.897 28.868 28.738 -1.278 0.000 1.016 285 Q HN 0.621 nan 8.270 nan 0.000 0.503 286 G N 0.753 109.216 108.800 -0.562 0.000 2.132 286 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.234 286 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.234 286 G C -0.233 174.463 174.900 -0.340 0.000 0.989 286 G CA -0.167 44.716 45.100 -0.363 0.000 0.676 286 G HN 0.168 nan 8.290 nan 0.000 0.522 287 F N 1.137 120.814 119.950 -0.456 0.000 2.410 287 F HA 0.719 5.246 4.527 -0.000 0.000 0.334 287 F C 0.956 176.415 175.800 -0.568 0.000 1.134 287 F CA -0.826 56.762 58.000 -0.687 0.000 1.227 287 F CB 1.539 39.689 39.000 -1.417 0.000 1.194 287 F HN 0.064 nan 8.300 nan 0.000 0.571 288 S N 0.927 116.561 115.700 -0.110 0.000 2.501 288 S HA 0.299 4.768 4.470 -0.000 0.000 0.301 288 S C -0.610 174.099 174.600 0.182 0.000 1.096 288 S CA -0.482 57.752 58.200 0.057 0.000 1.063 288 S CB 0.310 63.521 63.200 0.019 0.000 1.042 288 S HN 0.500 nan 8.310 nan 0.000 0.494 289 Y N 3.869 124.278 120.300 0.181 0.000 3.103 289 Y HA 0.137 4.686 4.550 -0.000 0.000 0.389 289 Y C 0.136 175.848 175.900 -0.314 0.000 1.082 289 Y CA -0.490 57.605 58.100 -0.008 0.000 1.987 289 Y CB -0.661 37.764 38.460 -0.058 0.000 2.096 289 Y HN 0.663 nan 8.280 nan 0.000 0.423 290 D N -1.491 118.729 120.400 -0.301 0.000 2.340 290 D HA 0.043 4.682 4.640 -0.000 0.000 0.251 290 D C -1.010 174.920 176.300 -0.617 0.000 1.080 290 D CA -0.511 53.296 54.000 -0.321 0.000 0.971 290 D CB 0.432 41.133 40.800 -0.165 0.000 1.137 290 D HN 0.168 nan 8.370 nan 0.000 0.475 291 Y N -0.209 119.869 120.300 -0.369 0.000 2.845 291 Y HA 0.344 4.894 4.550 -0.000 0.000 0.385 291 Y C -0.197 175.258 175.900 -0.742 0.000 1.133 291 Y CA -0.803 56.887 58.100 -0.684 0.000 1.660 291 Y CB 0.533 38.780 38.460 -0.356 0.000 1.683 291 Y HN 0.050 nan 8.280 nan 0.000 0.503 292 V N 2.941 122.515 119.914 -0.567 0.000 2.320 292 V HA 0.192 4.312 4.120 -0.000 0.000 0.265 292 V C -0.049 175.683 176.094 -0.603 0.000 1.048 292 V CA -0.610 61.449 62.300 -0.403 0.000 0.865 292 V CB -0.649 31.036 31.823 -0.229 0.000 1.043 292 V HN 0.268 nan 8.190 nan 0.000 0.474 293 F N 1.887 121.495 119.950 -0.570 0.000 2.375 293 F HA 0.360 4.887 4.527 -0.000 0.000 0.317 293 F C 1.609 176.890 175.800 -0.865 0.000 1.124 293 F CA -0.631 56.769 58.000 -0.999 0.000 1.050 293 F CB 0.440 38.279 39.000 -1.935 0.000 1.314 293 F HN 0.352 nan 8.300 nan 0.000 0.511 294 D N 0.456 120.469 120.400 -0.644 0.000 2.158 294 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 294 D C 1.975 178.261 176.300 -0.022 0.000 0.995 294 D CA 1.774 55.622 54.000 -0.254 0.000 0.846 294 D CB -0.424 40.314 40.800 -0.104 0.000 0.941 294 D HN 0.699 nan 8.370 nan 0.000 0.456 295 W N 0.973 122.343 121.300 0.117 0.000 2.425 295 W HA 0.002 4.662 4.660 -0.000 0.000 0.277 295 W C 1.641 178.258 176.519 0.162 0.000 1.231 295 W CA 0.451 57.924 57.345 0.213 0.000 1.248 295 W CB -1.221 28.311 29.460 0.122 0.000 1.117 295 W HN -0.111 nan 8.180 nan 0.000 0.568 296 N N 0.292 119.032 118.700 0.067 0.000 2.270 296 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 296 N C 1.895 177.452 175.510 0.079 0.000 1.016 296 N CA 1.302 54.404 53.050 0.086 0.000 0.870 296 N CB -0.239 38.264 38.487 0.026 0.000 0.979 296 N HN -0.012 nan 8.380 nan 0.000 0.431 297 M N 0.110 119.756 119.600 0.077 0.000 2.388 297 M HA 0.057 4.537 4.480 -0.000 0.000 0.265 297 M C 1.643 178.015 176.300 0.119 0.000 1.088 297 M CA 0.540 55.936 55.300 0.160 0.000 1.134 297 M CB -0.567 32.086 32.600 0.089 0.000 1.384 297 M HN 0.197 nan 8.290 nan 0.000 0.447 298 L N 1.862 123.137 121.223 0.087 0.000 2.127 298 L HA -0.204 4.135 4.340 -0.000 0.000 0.211 298 L C 2.314 179.153 176.870 -0.051 0.000 1.089 298 L CA 1.844 56.711 54.840 0.045 0.000 0.757 298 L CB -0.667 41.447 42.059 0.092 0.000 0.899 298 L HN 0.357 nan 8.230 nan 0.000 0.434 299 K N -2.245 118.048 120.400 -0.179 0.000 2.360 299 K HA -0.158 4.162 4.320 -0.000 0.000 0.201 299 K C 1.319 177.660 176.600 -0.431 0.000 1.046 299 K CA 1.550 57.629 56.287 -0.347 0.000 0.945 299 K CB -0.457 31.742 32.500 -0.503 0.000 0.750 299 K HN 0.271 nan 8.250 nan 0.000 0.464 300 F N -0.105 119.864 119.950 0.031 0.000 2.731 300 F HA 0.345 4.872 4.527 -0.000 0.000 0.298 300 F C 1.655 177.459 175.800 0.005 0.000 1.106 300 F CA 0.172 58.181 58.000 0.015 0.000 1.329 300 F CB 1.341 40.347 39.000 0.010 0.000 1.100 300 F HN 0.329 nan 8.300 nan 0.000 0.592 301 G N -0.445 108.423 108.800 0.113 0.000 3.505 301 G HA2 0.288 4.248 3.960 -0.000 0.000 0.210 301 G HA3 0.288 4.248 3.960 -0.000 0.000 0.210 301 G C -0.169 174.754 174.900 0.038 0.000 1.047 301 G CA -0.133 45.007 45.100 0.067 0.000 0.884 301 G HN 0.517 nan 8.290 nan 0.000 0.434 302 A N 0.353 123.208 122.820 0.058 0.000 2.465 302 A HA 0.695 5.015 4.320 -0.000 0.000 0.292 302 A C 0.081 177.694 177.584 0.048 0.000 1.041 302 A CA 0.657 52.715 52.037 0.036 0.000 0.718 302 A CB 1.121 20.140 19.000 0.032 0.000 1.266 302 A HN 1.564 nan 8.150 nan 0.000 0.403 303 S N 1.908 117.636 115.700 0.046 0.000 3.266 303 S HA 0.490 4.960 4.470 -0.000 0.000 0.209 303 S C 0.303 174.951 174.600 0.080 0.000 1.409 303 S CA -0.565 57.683 58.200 0.081 0.000 1.179 303 S CB -0.773 62.513 63.200 0.143 0.000 1.218 303 S HN 0.896 nan 8.310 nan 0.000 0.514 304 R N 0.000 120.530 120.500 0.050 0.000 2.786 304 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 304 R CA 0.000 56.132 56.100 0.052 0.000 0.921 304 R CB 0.000 30.326 30.300 0.044 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535