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 2j4l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEXXXXXX XXXXXXXXXX XXXXFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPX DATA SEQUENCE XXXXVKLIPH LTTQDLRKIL EGSXXXQAGT YELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 0.000 176.074 176.300 -0.376 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.300 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 N N 0.531 119.100 118.700 -0.218 0.000 2.417 2 N HA 0.840 5.580 4.740 -0.000 0.000 0.300 2 N C -1.527 173.909 175.510 -0.123 0.000 1.102 2 N CA -0.414 52.608 53.050 -0.047 0.000 0.886 2 N CB 2.352 40.946 38.487 0.177 0.000 1.203 2 N HN 0.686 nan 8.380 nan 0.000 0.496 3 I N 0.934 121.509 120.570 0.008 0.000 2.752 3 I HA 0.406 4.576 4.170 -0.000 0.000 0.295 3 I C -1.579 174.574 176.117 0.059 0.000 1.219 3 I CA -0.719 60.600 61.300 0.032 0.000 1.030 3 I CB 1.565 39.657 38.000 0.153 0.000 1.259 3 I HN 0.229 nan 8.210 nan 0.000 0.423 4 I N 7.517 128.080 120.570 -0.012 0.000 2.412 4 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 4 I C -0.622 175.478 176.117 -0.029 0.000 0.987 4 I CA -0.709 60.562 61.300 -0.048 0.000 1.180 4 I CB 1.691 39.597 38.000 -0.156 0.000 1.340 4 I HN 0.501 nan 8.210 nan 0.000 0.455 5 L N 6.335 127.544 121.223 -0.024 0.000 2.316 5 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 5 L C -0.271 176.554 176.870 -0.076 0.000 1.006 5 L CA -0.639 54.179 54.840 -0.036 0.000 0.836 5 L CB 0.954 43.006 42.059 -0.012 0.000 1.221 5 L HN 0.445 nan 8.230 nan 0.000 0.418 6 K N 6.305 126.651 120.400 -0.089 0.000 2.264 6 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 6 K C -0.670 175.871 176.600 -0.098 0.000 1.067 6 K CA -0.602 55.623 56.287 -0.103 0.000 0.900 6 K CB 0.752 33.189 32.500 -0.106 0.000 1.124 6 K HN 0.496 nan 8.250 nan 0.000 0.469 7 I N 3.077 123.577 120.570 -0.117 0.000 2.301 7 I HA 0.046 4.216 4.170 -0.000 0.000 0.292 7 I C 1.068 177.158 176.117 -0.046 0.000 1.046 7 I CA -0.321 60.864 61.300 -0.193 0.000 1.282 7 I CB 0.645 38.434 38.000 -0.352 0.000 1.409 7 I HN 0.504 nan 8.210 nan 0.000 0.484 8 S N 4.409 120.116 115.700 0.012 0.000 2.566 8 S HA 0.137 4.607 4.470 -0.000 0.000 0.280 8 S C 1.574 176.275 174.600 0.169 0.000 1.343 8 S CA 0.346 58.612 58.200 0.111 0.000 1.036 8 S CB 1.000 64.329 63.200 0.216 0.000 0.866 8 S HN 0.853 nan 8.310 nan 0.000 0.526 9 G N 2.971 111.891 108.800 0.200 0.000 2.432 9 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 9 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 9 G C 1.310 176.383 174.900 0.287 0.000 1.135 9 G CA 0.658 45.936 45.100 0.298 0.000 0.767 9 G HN 0.835 nan 8.290 nan 0.000 0.550 10 K N -0.390 120.134 120.400 0.207 0.000 2.160 10 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 10 K C 2.038 178.668 176.600 0.050 0.000 1.047 10 K CA 1.100 57.494 56.287 0.179 0.000 0.930 10 K CB -0.359 32.295 32.500 0.257 0.000 0.720 10 K HN 0.345 nan 8.250 nan 0.000 0.450 11 F N 0.783 120.491 119.950 -0.403 0.000 2.184 11 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 11 F C 1.375 176.733 175.800 -0.737 0.000 1.076 11 F CA 1.564 58.962 58.000 -1.003 0.000 1.295 11 F CB -0.062 38.111 39.000 -1.377 0.000 1.026 11 F HN -0.082 nan 8.300 nan 0.000 0.494 12 F N -0.420 119.513 119.950 -0.028 0.000 2.698 12 F HA 0.045 4.572 4.527 -0.000 0.000 0.295 12 F C 1.946 177.710 175.800 -0.060 0.000 1.124 12 F CA 0.207 58.173 58.000 -0.056 0.000 1.426 12 F CB -0.490 38.539 39.000 0.049 0.000 1.120 12 F HN -0.128 nan 8.300 nan 0.000 0.583 13 D N 0.504 120.970 120.400 0.110 0.000 2.224 13 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 13 D C 0.869 177.178 176.300 0.016 0.000 0.965 13 D CA 0.626 54.673 54.000 0.078 0.000 0.852 13 D CB -0.236 40.618 40.800 0.089 0.000 0.947 13 D HN 0.362 nan 8.370 nan 0.000 0.494 36 R N 2.295 122.869 120.500 0.123 0.000 2.428 36 R HA 0.885 5.225 4.340 -0.000 0.000 0.294 36 R C -1.211 175.263 176.300 0.290 0.000 1.000 36 R CA -1.068 55.115 56.100 0.138 0.000 0.960 36 R CB 2.371 32.703 30.300 0.052 0.000 1.076 36 R HN 0.281 nan 8.270 nan 0.000 0.475 37 V N 1.292 121.384 119.914 0.296 0.000 2.540 37 V HA 0.510 4.629 4.120 -0.000 0.000 0.302 37 V C 0.310 176.682 176.094 0.463 0.000 1.035 37 V CA -0.887 61.618 62.300 0.341 0.000 0.873 37 V CB 1.920 33.877 31.823 0.224 0.000 0.992 37 V HN 0.954 nan 8.190 nan 0.000 0.428 38 G N 4.192 113.246 108.800 0.422 0.000 2.379 38 G HA2 0.786 4.746 3.960 -0.000 0.000 0.327 38 G HA3 0.786 4.746 3.960 -0.000 0.000 0.327 38 G C -1.001 173.999 174.900 0.167 0.000 1.145 38 G CA -0.522 44.822 45.100 0.407 0.000 0.905 38 G HN 0.597 nan 8.290 nan 0.000 0.466 39 I N 1.403 122.058 120.570 0.142 0.000 2.509 39 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 39 I C -0.671 175.422 176.117 -0.039 0.000 1.020 39 I CA -1.054 60.264 61.300 0.030 0.000 1.088 39 I CB 2.527 40.549 38.000 0.037 0.000 1.267 39 I HN 0.067 nan 8.210 nan 0.000 0.430 40 V N 3.921 123.773 119.914 -0.104 0.000 2.487 40 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 40 V C 0.044 176.063 176.094 -0.126 0.000 1.028 40 V CA -0.526 61.673 62.300 -0.169 0.000 0.860 40 V CB 1.923 33.597 31.823 -0.248 0.000 0.991 40 V HN 0.860 nan 8.190 nan 0.000 0.427 41 T N 1.519 115.994 114.554 -0.132 0.000 2.823 41 T HA 0.772 5.122 4.350 -0.000 0.000 0.279 41 T C 0.292 174.924 174.700 -0.113 0.000 0.998 41 T CA -0.337 61.728 62.100 -0.059 0.000 0.994 41 T CB 1.773 70.567 68.868 -0.123 0.000 0.960 41 T HN 0.862 nan 8.240 nan 0.000 0.448 42 G N 0.427 109.220 108.800 -0.012 0.000 2.547 42 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 42 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 42 G C 0.984 175.848 174.900 -0.059 0.000 1.211 42 G CA -0.565 44.505 45.100 -0.050 0.000 0.950 42 G HN 1.014 nan 8.290 nan 0.000 0.504 43 G N -1.036 107.731 108.800 -0.056 0.000 2.448 43 G HA2 0.377 4.337 3.960 -0.000 0.000 0.218 43 G HA3 0.377 4.337 3.960 -0.000 0.000 0.218 43 G C 1.278 176.197 174.900 0.032 0.000 1.135 43 G CA 1.018 46.096 45.100 -0.037 0.000 0.784 43 G HN 1.884 nan 8.290 nan 0.000 0.543 44 G N -0.053 108.797 108.800 0.084 0.000 2.578 44 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.275 44 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.275 44 G C 1.524 176.490 174.900 0.111 0.000 1.271 44 G CA 1.469 46.647 45.100 0.130 0.000 0.941 44 G HN 1.318 nan 8.290 nan 0.000 0.564 45 S N -1.722 114.048 115.700 0.117 0.000 2.402 45 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 45 S C 2.237 176.908 174.600 0.119 0.000 1.021 45 S CA 2.401 60.662 58.200 0.102 0.000 0.974 45 S CB -0.683 62.570 63.200 0.089 0.000 0.800 45 S HN 1.098 nan 8.310 nan 0.000 0.484 46 T N 2.985 117.622 114.554 0.139 0.000 2.684 46 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 46 T C 2.247 177.109 174.700 0.269 0.000 1.036 46 T CA 1.588 63.814 62.100 0.211 0.000 1.148 46 T CB -0.966 68.003 68.868 0.169 0.000 0.863 46 T HN 0.646 nan 8.240 nan 0.000 0.436 47 A N 1.807 124.723 122.820 0.161 0.000 1.873 47 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 47 A C 2.376 180.062 177.584 0.169 0.000 1.193 47 A CA 1.915 54.038 52.037 0.144 0.000 0.629 47 A CB -0.593 18.450 19.000 0.071 0.000 0.826 47 A HN 0.439 nan 8.150 nan 0.000 0.447 48 R N -1.124 119.454 120.500 0.129 0.000 2.148 48 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 48 R C 2.447 178.804 176.300 0.095 0.000 1.103 48 R CA 1.283 57.447 56.100 0.107 0.000 0.983 48 R CB -0.266 30.084 30.300 0.084 0.000 0.874 48 R HN 0.666 nan 8.270 nan 0.000 0.451 49 R N -0.107 120.448 120.500 0.092 0.000 2.073 49 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 49 R C 1.406 177.677 176.300 -0.049 0.000 1.134 49 R CA 1.611 57.712 56.100 0.001 0.000 0.952 49 R CB -0.279 29.997 30.300 -0.040 0.000 0.850 49 R HN 0.218 nan 8.270 nan 0.000 0.433 50 Y N 0.599 120.928 120.300 0.048 0.000 2.263 50 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 50 Y C 2.153 178.087 175.900 0.058 0.000 1.130 50 Y CA 1.281 59.413 58.100 0.053 0.000 1.179 50 Y CB 0.009 38.507 38.460 0.064 0.000 0.998 50 Y HN 0.040 nan 8.280 nan 0.000 0.532 51 I N -0.074 120.621 120.570 0.209 0.000 2.286 51 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 51 I C 1.946 178.123 176.117 0.100 0.000 1.115 51 I CA 1.585 62.974 61.300 0.148 0.000 1.392 51 I CB -0.346 37.730 38.000 0.126 0.000 1.065 51 I HN 0.234 nan 8.210 nan 0.000 0.418 52 K N 0.203 120.645 120.400 0.071 0.000 2.116 52 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 52 K C 2.038 178.656 176.600 0.029 0.000 1.052 52 K CA 0.812 57.124 56.287 0.043 0.000 0.952 52 K CB -0.184 32.332 32.500 0.026 0.000 0.729 52 K HN 0.094 nan 8.250 nan 0.000 0.446 53 L N 1.508 122.737 121.223 0.011 0.000 2.017 53 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 53 L C 2.200 179.091 176.870 0.035 0.000 1.073 53 L CA 1.819 56.656 54.840 -0.005 0.000 0.745 53 L CB -0.801 41.216 42.059 -0.071 0.000 0.894 53 L HN 0.120 nan 8.230 nan 0.000 0.432 54 A N -0.265 122.601 122.820 0.077 0.000 1.877 54 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 54 A C 2.568 180.196 177.584 0.073 0.000 1.186 54 A CA 1.841 53.934 52.037 0.094 0.000 0.620 54 A CB -0.705 18.379 19.000 0.140 0.000 0.822 54 A HN 0.524 nan 8.150 nan 0.000 0.443 55 R N -0.305 120.238 120.500 0.072 0.000 2.096 55 R HA -0.182 4.157 4.340 -0.000 0.000 0.235 55 R C 2.063 178.388 176.300 0.042 0.000 1.127 55 R CA 1.776 57.912 56.100 0.060 0.000 0.968 55 R CB -0.314 30.021 30.300 0.057 0.000 0.861 55 R HN 0.677 nan 8.270 nan 0.000 0.440 56 E N 0.475 120.695 120.200 0.034 0.000 2.130 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 56 E C 1.558 178.171 176.600 0.021 0.000 0.998 56 E CA 1.767 58.180 56.400 0.022 0.000 0.806 56 E CB -0.130 29.578 29.700 0.014 0.000 0.738 56 E HN 0.642 nan 8.360 nan 0.000 0.459 57 I N -4.001 116.583 120.570 0.024 0.000 3.855 57 I HA 0.370 4.540 4.170 -0.000 0.000 0.327 57 I C 0.904 177.035 176.117 0.023 0.000 1.359 57 I CA 0.416 61.728 61.300 0.020 0.000 1.142 57 I CB 0.147 38.157 38.000 0.017 0.000 1.041 57 I HN 0.134 nan 8.210 nan 0.000 0.403 58 G N 2.093 110.912 108.800 0.031 0.000 2.147 58 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 58 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 58 G C 0.074 175.002 174.900 0.047 0.000 1.005 58 G CA -0.157 44.964 45.100 0.035 0.000 0.713 58 G HN 0.380 nan 8.290 nan 0.000 0.515 59 I N 1.578 122.184 120.570 0.060 0.000 2.618 59 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 59 I C 1.716 177.911 176.117 0.130 0.000 1.146 59 I CA 0.277 61.627 61.300 0.084 0.000 1.425 59 I CB -0.103 37.959 38.000 0.104 0.000 1.383 59 I HN 0.224 nan 8.210 nan 0.000 0.562 60 G N 4.400 113.312 108.800 0.185 0.000 2.690 60 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.239 60 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.239 60 G C 0.865 175.872 174.900 0.178 0.000 1.233 60 G CA -0.179 45.042 45.100 0.201 0.000 0.847 60 G HN 0.762 nan 8.290 nan 0.000 0.588 61 E N 0.718 120.982 120.200 0.107 0.000 2.118 61 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 61 E C 2.727 179.350 176.600 0.038 0.000 0.992 61 E CA 1.822 58.265 56.400 0.072 0.000 0.804 61 E CB -0.323 29.404 29.700 0.046 0.000 0.741 61 E HN 0.514 nan 8.360 nan 0.000 0.458 62 A N -0.561 122.239 122.820 -0.033 0.000 1.902 62 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 62 A C 1.955 179.396 177.584 -0.239 0.000 1.181 62 A CA 1.615 53.538 52.037 -0.190 0.000 0.623 62 A CB -0.902 17.878 19.000 -0.367 0.000 0.818 62 A HN 0.406 nan 8.150 nan 0.000 0.443 63 Y N 0.067 120.403 120.300 0.061 0.000 2.373 63 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 63 Y C 2.146 178.096 175.900 0.083 0.000 1.129 63 Y CA 0.893 59.038 58.100 0.074 0.000 1.226 63 Y CB -0.387 38.116 38.460 0.071 0.000 1.000 63 Y HN 0.167 nan 8.280 nan 0.000 0.549 64 L N -0.501 120.836 121.223 0.190 0.000 2.046 64 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 64 L C 1.930 178.867 176.870 0.112 0.000 1.077 64 L CA 1.370 56.300 54.840 0.151 0.000 0.747 64 L CB -0.546 41.589 42.059 0.126 0.000 0.896 64 L HN 0.150 nan 8.230 nan 0.000 0.432 65 D N 0.153 120.594 120.400 0.069 0.000 2.104 65 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 65 D C 2.198 178.496 176.300 -0.002 0.000 0.994 65 D CA 1.126 55.140 54.000 0.024 0.000 0.830 65 D CB -0.129 40.667 40.800 -0.006 0.000 0.959 65 D HN 0.058 nan 8.370 nan 0.000 0.452 66 L N 0.581 121.815 121.223 0.018 0.000 2.042 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 66 L C 2.511 179.450 176.870 0.116 0.000 1.076 66 L CA 1.106 55.966 54.840 0.034 0.000 0.749 66 L CB -1.002 41.142 42.059 0.142 0.000 0.893 66 L HN 0.125 nan 8.230 nan 0.000 0.432 67 L N -1.211 120.118 121.223 0.177 0.000 2.079 67 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 67 L C 2.455 179.387 176.870 0.103 0.000 1.081 67 L CA 1.374 56.321 54.840 0.178 0.000 0.752 67 L CB -1.090 41.074 42.059 0.175 0.000 0.896 67 L HN 0.422 nan 8.230 nan 0.000 0.433 68 G N 0.074 108.911 108.800 0.061 0.000 2.402 68 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 68 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 68 G C 1.572 176.436 174.900 -0.059 0.000 1.162 68 G CA 0.527 45.635 45.100 0.014 0.000 0.777 68 G HN 0.273 nan 8.290 nan 0.000 0.539 69 I N -0.953 119.544 120.570 -0.123 0.000 2.179 69 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 69 I C 2.611 178.563 176.117 -0.275 0.000 1.088 69 I CA 1.075 62.223 61.300 -0.253 0.000 1.357 69 I CB -0.309 37.477 38.000 -0.357 0.000 1.051 69 I HN 0.264 nan 8.210 nan 0.000 0.409 70 W N 0.868 122.131 121.300 -0.062 0.000 2.358 70 W HA -0.184 4.476 4.660 -0.000 0.000 0.303 70 W C 2.813 179.270 176.519 -0.103 0.000 1.208 70 W CA 1.132 58.435 57.345 -0.069 0.000 1.274 70 W CB -0.262 29.151 29.460 -0.079 0.000 1.138 70 W HN 0.089 nan 8.180 nan 0.000 0.515 71 A N 0.274 123.143 122.820 0.082 0.000 1.902 71 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 71 A C 2.037 179.588 177.584 -0.056 0.000 1.181 71 A CA 2.530 54.566 52.037 -0.002 0.000 0.623 71 A CB -1.415 17.587 19.000 0.003 0.000 0.818 71 A HN 0.290 nan 8.150 nan 0.000 0.443 72 S N -0.176 115.466 115.700 -0.097 0.000 2.382 72 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 72 S C 1.987 176.464 174.600 -0.206 0.000 1.027 72 S CA 1.313 59.408 58.200 -0.174 0.000 0.991 72 S CB -0.449 62.634 63.200 -0.194 0.000 0.823 72 S HN 0.608 nan 8.310 nan 0.000 0.469 73 R N 0.218 120.632 120.500 -0.144 0.000 2.092 73 R HA 0.132 4.472 4.340 -0.000 0.000 0.231 73 R C 2.341 178.617 176.300 -0.041 0.000 1.119 73 R CA 1.110 57.128 56.100 -0.136 0.000 0.970 73 R CB -0.604 29.676 30.300 -0.034 0.000 0.864 73 R HN 0.390 nan 8.270 nan 0.000 0.440 74 L N 1.479 122.738 121.223 0.060 0.000 2.042 74 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 74 L C 1.209 178.026 176.870 -0.088 0.000 1.076 74 L CA 1.877 56.766 54.840 0.081 0.000 0.749 74 L CB -0.543 41.539 42.059 0.038 0.000 0.893 74 L HN 0.165 nan 8.230 nan 0.000 0.432 75 N N -0.875 117.659 118.700 -0.277 0.000 2.188 75 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 75 N C 1.849 177.081 175.510 -0.463 0.000 1.018 75 N CA 0.908 53.603 53.050 -0.591 0.000 0.858 75 N CB -0.209 37.617 38.487 -1.102 0.000 0.989 75 N HN 0.511 nan 8.380 nan 0.000 0.426 76 A N 0.676 123.269 122.820 -0.378 0.000 1.908 76 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 76 A C 1.690 179.010 177.584 -0.440 0.000 1.181 76 A CA 1.277 53.091 52.037 -0.371 0.000 0.627 76 A CB -0.892 17.852 19.000 -0.426 0.000 0.818 76 A HN 0.308 nan 8.150 nan 0.000 0.445 77 Y N -0.842 119.230 120.300 -0.379 0.000 2.145 77 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 77 Y C 2.259 177.669 175.900 -0.816 0.000 1.145 77 Y CA 1.360 59.005 58.100 -0.759 0.000 1.148 77 Y CB -0.669 37.386 38.460 -0.675 0.000 0.981 77 Y HN 0.330 nan 8.280 nan 0.000 0.507 78 L N -0.604 120.486 121.223 -0.221 0.000 2.013 78 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 78 L C 2.201 179.092 176.870 0.036 0.000 1.073 78 L CA 1.601 56.426 54.840 -0.024 0.000 0.753 78 L CB -0.973 41.111 42.059 0.041 0.000 0.890 78 L HN 0.047 nan 8.230 nan 0.000 0.432 79 V N -0.363 119.563 119.914 0.021 0.000 2.295 79 V HA -0.355 3.764 4.120 -0.000 0.000 0.246 79 V C 2.583 178.707 176.094 0.050 0.000 1.049 79 V CA 2.224 64.585 62.300 0.102 0.000 1.024 79 V CB -0.613 31.279 31.823 0.114 0.000 0.648 79 V HN 0.660 nan 8.190 nan 0.000 0.447 80 M N -0.236 119.323 119.600 -0.068 0.000 2.073 80 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 80 M C 2.228 178.631 176.300 0.171 0.000 1.070 80 M CA 2.323 57.612 55.300 -0.018 0.000 1.103 80 M CB -0.427 32.075 32.600 -0.164 0.000 1.321 80 M HN 0.318 nan 8.290 nan 0.000 0.405 81 F N 0.315 120.333 119.950 0.114 0.000 2.192 81 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 81 F C 2.764 178.612 175.800 0.081 0.000 1.079 81 F CA 0.913 58.972 58.000 0.099 0.000 1.303 81 F CB -0.580 38.482 39.000 0.104 0.000 1.024 81 F HN 0.456 nan 8.300 nan 0.000 0.494 82 S N 0.353 116.214 115.700 0.268 0.000 2.436 82 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 82 S C 1.518 176.204 174.600 0.144 0.000 1.014 82 S CA 0.497 58.806 58.200 0.183 0.000 0.950 82 S CB -0.676 62.623 63.200 0.164 0.000 0.784 82 S HN 0.419 nan 8.310 nan 0.000 0.504 83 L N 2.087 123.395 121.223 0.143 0.000 2.558 83 L HA 0.151 4.491 4.340 -0.000 0.000 0.225 83 L C 1.040 177.977 176.870 0.113 0.000 1.128 83 L CA -0.260 54.649 54.840 0.114 0.000 0.868 83 L CB -0.782 41.340 42.059 0.106 0.000 1.006 83 L HN 0.499 nan 8.230 nan 0.000 0.454 84 Q N 0.807 120.690 119.800 0.138 0.000 3.252 84 Q HA -0.279 4.061 4.340 -0.000 0.000 0.402 84 Q C -0.309 175.741 176.000 0.084 0.000 1.131 84 Q CA 1.001 56.876 55.803 0.121 0.000 1.152 84 Q CB -0.112 28.691 28.738 0.108 0.000 1.184 84 Q HN 0.316 nan 8.270 nan 0.000 0.516 85 D N 1.336 121.782 120.400 0.076 0.000 2.981 85 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 85 D C 0.326 176.661 176.300 0.059 0.000 1.049 85 D CA 1.415 55.450 54.000 0.058 0.000 1.003 85 D CB -0.978 39.849 40.800 0.044 0.000 1.085 85 D HN 0.672 nan 8.370 nan 0.000 0.432 86 L N -0.922 120.345 121.223 0.073 0.000 2.854 86 L HA 0.383 4.723 4.340 -0.000 0.000 0.249 86 L C 0.940 177.860 176.870 0.084 0.000 1.091 86 L CA 0.467 55.349 54.840 0.069 0.000 0.935 86 L CB 0.484 42.585 42.059 0.069 0.000 1.367 86 L HN 0.059 nan 8.230 nan 0.000 0.524 87 A N -0.674 122.210 122.820 0.106 0.000 2.325 87 A HA 0.440 4.760 4.320 -0.000 0.000 0.333 87 A C -1.424 176.261 177.584 0.168 0.000 1.155 87 A CA -0.278 51.839 52.037 0.134 0.000 0.814 87 A CB 0.499 19.575 19.000 0.127 0.000 1.206 87 A HN 0.146 nan 8.150 nan 0.000 0.482 88 Y N 3.120 123.473 120.300 0.088 0.000 2.496 88 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 88 Y C 0.622 176.620 175.900 0.164 0.000 1.080 88 Y CA -0.798 57.375 58.100 0.121 0.000 1.355 88 Y CB 0.577 39.124 38.460 0.144 0.000 1.193 88 Y HN 0.556 nan 8.280 nan 0.000 0.523 89 M N 7.927 127.316 119.600 -0.352 0.000 3.763 89 M HA 0.022 4.501 4.480 -0.000 0.000 0.183 89 M C -0.554 175.670 176.300 -0.126 0.000 1.544 89 M CA 0.865 56.077 55.300 -0.147 0.000 1.722 89 M CB -2.072 30.504 32.600 -0.040 0.000 1.155 89 M HN 0.666 nan 8.290 nan 0.000 0.528 90 H N -0.842 118.094 119.070 -0.224 0.000 3.086 90 H HA 0.342 4.898 4.556 -0.000 0.000 0.353 90 H C -1.769 173.585 175.328 0.045 0.000 1.134 90 H CA -0.449 55.585 56.048 -0.024 0.000 1.248 90 H CB 2.081 31.830 29.762 -0.022 0.000 1.878 90 H HN -0.026 nan 8.280 nan 0.000 0.527 91 V N 7.499 127.044 119.914 -0.614 0.000 2.288 91 V HA 0.192 4.312 4.120 -0.000 0.000 0.266 91 V C -1.945 173.806 176.094 -0.571 0.000 1.048 91 V CA -1.358 60.610 62.300 -0.553 0.000 0.842 91 V CB 0.660 32.027 31.823 -0.759 0.000 1.064 91 V HN 0.576 nan 8.190 nan 0.000 0.472 92 P HA 0.021 nan 4.420 nan 0.000 0.265 92 P C -0.226 177.097 177.300 0.039 0.000 1.187 92 P CA 0.228 63.314 63.100 -0.024 0.000 0.766 92 P CB 0.809 32.637 31.700 0.213 0.000 0.820 93 Q N 0.365 120.175 119.800 0.016 0.000 2.194 93 Q HA 0.189 4.529 4.340 -0.000 0.000 0.214 93 Q C 0.369 176.283 176.000 -0.142 0.000 0.838 93 Q CA -0.077 55.721 55.803 -0.008 0.000 0.972 93 Q CB 0.417 29.131 28.738 -0.039 0.000 1.131 93 Q HN 0.620 nan 8.270 nan 0.000 0.498 94 S N -1.242 114.166 115.700 -0.488 0.000 2.588 94 S HA 0.277 4.747 4.470 -0.000 0.000 0.269 94 S C 0.095 173.921 174.600 -1.291 0.000 1.157 94 S CA -0.828 56.782 58.200 -0.983 0.000 0.824 94 S CB 1.121 64.075 63.200 -0.411 0.000 1.126 94 S HN 0.101 nan 8.310 nan 0.000 0.464 95 L N 1.491 121.939 121.223 -1.293 0.000 2.046 95 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 95 L C 2.406 179.151 176.870 -0.209 0.000 1.077 95 L CA 2.021 56.502 54.840 -0.598 0.000 0.747 95 L CB -0.805 41.101 42.059 -0.254 0.000 0.896 95 L HN 0.913 nan 8.230 nan 0.000 0.432 96 E N -0.452 119.623 120.200 -0.209 0.000 2.085 96 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 96 E C 2.094 178.661 176.600 -0.055 0.000 0.994 96 E CA 1.748 58.091 56.400 -0.096 0.000 0.801 96 E CB -0.196 29.450 29.700 -0.091 0.000 0.743 96 E HN 0.640 nan 8.360 nan 0.000 0.453 97 E N 0.018 120.178 120.200 -0.068 0.000 2.106 97 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 97 E C 1.807 178.441 176.600 0.057 0.000 0.984 97 E CA 0.646 57.059 56.400 0.021 0.000 0.806 97 E CB -0.145 29.599 29.700 0.074 0.000 0.750 97 E HN 0.174 nan 8.360 nan 0.000 0.458 98 F N 1.472 121.396 119.950 -0.044 0.000 2.095 98 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 98 F C 1.983 177.812 175.800 0.048 0.000 1.104 98 F CA 1.407 59.433 58.000 0.044 0.000 1.232 98 F CB -0.182 38.855 39.000 0.062 0.000 0.987 98 F HN -0.063 nan 8.300 nan 0.000 0.475 99 I N 0.081 120.690 120.570 0.065 0.000 2.194 99 I HA -0.377 3.793 4.170 -0.000 0.000 0.246 99 I C 2.566 178.619 176.117 -0.107 0.000 1.093 99 I CA 1.888 63.188 61.300 0.000 0.000 1.355 99 I CB -0.584 37.439 38.000 0.039 0.000 1.046 99 I HN 0.381 nan 8.210 nan 0.000 0.413 100 Q N 0.697 120.419 119.800 -0.130 0.000 2.016 100 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 100 Q C 1.720 177.445 176.000 -0.459 0.000 0.978 100 Q CA 1.844 57.523 55.803 -0.206 0.000 0.833 100 Q CB 0.099 28.770 28.738 -0.112 0.000 0.895 100 Q HN 0.415 nan 8.270 nan 0.000 0.427 101 D N -0.164 120.000 120.400 -0.393 0.000 2.178 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 101 D C 1.280 177.182 176.300 -0.664 0.000 0.980 101 D CA 0.697 54.347 54.000 -0.584 0.000 0.842 101 D CB -0.522 40.261 40.800 -0.028 0.000 0.948 101 D HN 0.487 nan 8.370 nan 0.000 0.472 102 W N 1.463 122.315 121.300 -0.746 0.000 2.425 102 W HA -0.128 4.531 4.660 -0.000 0.000 0.277 102 W C 1.594 177.858 176.519 -0.426 0.000 1.231 102 W CA 0.824 57.799 57.345 -0.617 0.000 1.248 102 W CB 0.108 29.139 29.460 -0.715 0.000 1.117 102 W HN -0.079 nan 8.180 nan 0.000 0.568 103 S N -0.265 115.178 115.700 -0.429 0.000 2.400 103 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 103 S C 0.972 175.381 174.600 -0.319 0.000 1.025 103 S CA 1.416 59.407 58.200 -0.349 0.000 0.993 103 S CB -0.694 62.323 63.200 -0.306 0.000 0.808 103 S HN 0.493 nan 8.310 nan 0.000 0.478 104 H N 0.354 119.194 119.070 -0.384 0.000 2.563 104 H HA 0.198 4.754 4.556 -0.000 0.000 0.272 104 H C 1.793 176.942 175.328 -0.299 0.000 1.005 104 H CA -0.015 55.824 56.048 -0.348 0.000 1.171 104 H CB -0.239 29.217 29.762 -0.510 0.000 1.351 104 H HN 0.497 nan 8.280 nan 0.000 0.602 105 G N 0.824 109.433 108.800 -0.318 0.000 2.166 105 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 105 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 105 G C 0.271 175.000 174.900 -0.285 0.000 0.986 105 G CA 0.602 45.499 45.100 -0.338 0.000 0.683 105 G HN 0.391 nan 8.290 nan 0.000 0.527 106 K N -0.949 119.310 120.400 -0.234 0.000 2.354 106 K HA 0.681 5.001 4.320 -0.000 0.000 0.238 106 K C 0.486 177.011 176.600 -0.126 0.000 1.068 106 K CA -0.967 55.258 56.287 -0.104 0.000 0.925 106 K CB 1.642 34.175 32.500 0.055 0.000 1.286 106 K HN -0.001 nan 8.250 nan 0.000 0.500 107 V N 1.676 121.598 119.914 0.013 0.000 2.715 107 V HA 0.091 4.211 4.120 -0.000 0.000 0.299 107 V C -0.219 175.983 176.094 0.180 0.000 1.054 107 V CA -0.261 62.099 62.300 0.100 0.000 1.077 107 V CB 1.134 33.030 31.823 0.123 0.000 0.972 107 V HN 0.342 nan 8.190 nan 0.000 0.484 108 V N 5.234 125.332 119.914 0.306 0.000 2.444 108 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 108 V C -0.237 176.040 176.094 0.304 0.000 1.022 108 V CA -0.578 61.920 62.300 0.330 0.000 0.850 108 V CB 1.862 33.916 31.823 0.386 0.000 0.992 108 V HN 0.598 nan 8.190 nan 0.000 0.426 109 V N 4.193 124.200 119.914 0.154 0.000 2.427 109 V HA 0.644 4.764 4.120 -0.000 0.000 0.286 109 V C 0.316 176.403 176.094 -0.013 0.000 1.034 109 V CA -0.080 62.247 62.300 0.044 0.000 0.893 109 V CB 1.805 33.595 31.823 -0.055 0.000 0.982 109 V HN 0.973 nan 8.190 nan 0.000 0.452 110 T N 2.833 117.359 114.554 -0.047 0.000 2.916 110 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 110 T C 0.343 174.904 174.700 -0.232 0.000 1.055 110 T CA -0.078 61.959 62.100 -0.105 0.000 1.009 110 T CB 2.096 70.925 68.868 -0.065 0.000 1.118 110 T HN 0.923 nan 8.240 nan 0.000 0.497 111 G N -0.220 108.418 108.800 -0.270 0.000 3.212 111 G HA2 0.698 4.658 3.960 -0.000 0.000 0.188 111 G HA3 0.698 4.658 3.960 -0.000 0.000 0.188 111 G C 0.304 174.963 174.900 -0.400 0.000 1.254 111 G CA -0.350 44.564 45.100 -0.310 0.000 0.957 111 G HN 0.908 nan 8.290 nan 0.000 0.596 112 G N -1.690 106.896 108.800 -0.356 0.000 2.684 112 G HA2 0.394 4.354 3.960 -0.000 0.000 0.255 112 G HA3 0.394 4.354 3.960 -0.000 0.000 0.255 112 G C -0.239 174.548 174.900 -0.188 0.000 1.219 112 G CA 0.007 44.885 45.100 -0.370 0.000 0.901 112 G HN 0.201 nan 8.290 nan 0.000 0.548 113 F N -1.501 118.309 119.950 -0.233 0.000 2.421 113 F HA 0.366 4.893 4.527 -0.000 0.000 0.270 113 F C 0.967 176.659 175.800 -0.181 0.000 0.894 113 F CA 0.070 57.952 58.000 -0.197 0.000 1.128 113 F CB -0.104 38.801 39.000 -0.157 0.000 1.011 113 F HN 0.423 nan 8.300 nan 0.000 0.788 114 Q N 0.442 120.277 119.800 0.060 0.000 2.379 114 Q HA 0.413 4.753 4.340 -0.000 0.000 0.278 114 Q C -2.903 173.060 176.000 -0.060 0.000 1.068 114 Q CA -2.027 53.766 55.803 -0.016 0.000 0.816 114 Q CB 3.001 31.745 28.738 0.010 0.000 1.387 114 Q HN -0.164 nan 8.270 nan 0.000 0.413 115 P HA 0.135 nan 4.420 nan 0.000 0.271 115 P C 0.062 177.356 177.300 -0.010 0.000 1.233 115 P CA 1.300 64.369 63.100 -0.052 0.000 0.789 115 P CB 0.455 32.114 31.700 -0.068 0.000 0.951 116 G N -0.740 108.095 108.800 0.059 0.000 2.179 116 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 116 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 116 G C 0.025 175.047 174.900 0.203 0.000 0.977 116 G CA 0.550 45.737 45.100 0.146 0.000 0.641 116 G HN 0.811 nan 8.290 nan 0.000 0.533 117 Q N -0.876 118.905 119.800 -0.032 0.000 2.857 117 Q HA 0.785 5.125 4.340 -0.000 0.000 0.319 117 Q C -0.249 175.266 176.000 -0.809 0.000 0.963 117 Q CA -0.128 55.545 55.803 -0.217 0.000 0.770 117 Q CB 1.409 30.074 28.738 -0.122 0.000 1.492 117 Q HN 0.945 nan 8.270 nan 0.000 0.493 118 S N -1.217 114.080 115.700 -0.672 0.000 2.709 118 S HA 0.376 4.846 4.470 -0.000 0.000 0.302 118 S C 0.778 175.145 174.600 -0.390 0.000 1.127 118 S CA 0.088 57.897 58.200 -0.652 0.000 0.905 118 S CB 1.178 64.052 63.200 -0.544 0.000 1.151 118 S HN 0.800 nan 8.310 nan 0.000 0.510 119 T N -1.388 112.968 114.554 -0.331 0.000 2.929 119 T HA 0.005 4.355 4.350 -0.000 0.000 0.271 119 T C 1.924 176.458 174.700 -0.276 0.000 1.085 119 T CA 1.044 62.953 62.100 -0.319 0.000 1.125 119 T CB -0.937 67.775 68.868 -0.260 0.000 0.874 119 T HN 0.915 nan 8.240 nan 0.000 0.494 120 A N 2.233 124.926 122.820 -0.212 0.000 1.865 120 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 120 A C 2.887 180.362 177.584 -0.182 0.000 1.191 120 A CA 2.012 53.951 52.037 -0.163 0.000 0.623 120 A CB -1.552 17.385 19.000 -0.105 0.000 0.826 120 A HN 0.714 nan 8.150 nan 0.000 0.444 121 A N -0.570 122.141 122.820 -0.180 0.000 1.892 121 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 121 A C 2.261 179.715 177.584 -0.217 0.000 1.188 121 A CA 2.116 54.056 52.037 -0.161 0.000 0.631 121 A CB -1.166 17.753 19.000 -0.136 0.000 0.822 121 A HN 0.477 nan 8.150 nan 0.000 0.447 122 V N -0.152 119.561 119.914 -0.336 0.000 2.287 122 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 122 V C 3.077 178.905 176.094 -0.443 0.000 1.053 122 V CA 2.138 64.118 62.300 -0.532 0.000 1.027 122 V CB -1.416 29.875 31.823 -0.886 0.000 0.646 122 V HN 0.659 nan 8.190 nan 0.000 0.447 123 A N -0.005 122.595 122.820 -0.366 0.000 1.892 123 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 123 A C 2.444 179.869 177.584 -0.265 0.000 1.188 123 A CA 2.556 54.408 52.037 -0.309 0.000 0.631 123 A CB -0.944 17.919 19.000 -0.229 0.000 0.822 123 A HN 0.613 nan 8.150 nan 0.000 0.447 124 A N -0.289 122.406 122.820 -0.208 0.000 1.851 124 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 124 A C 2.210 179.690 177.584 -0.174 0.000 1.195 124 A CA 1.610 53.549 52.037 -0.164 0.000 0.622 124 A CB -0.795 18.132 19.000 -0.122 0.000 0.831 124 A HN 0.484 nan 8.150 nan 0.000 0.444 125 L N -0.639 120.487 121.223 -0.161 0.000 1.971 125 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 125 L C 2.565 179.314 176.870 -0.202 0.000 1.072 125 L CA 1.644 56.411 54.840 -0.122 0.000 0.758 125 L CB -0.773 41.272 42.059 -0.023 0.000 0.889 125 L HN 0.261 nan 8.230 nan 0.000 0.433 126 V N -0.067 119.644 119.914 -0.338 0.000 2.380 126 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 126 V C 2.688 178.458 176.094 -0.540 0.000 1.063 126 V CA 1.906 63.800 62.300 -0.677 0.000 1.055 126 V CB -0.833 30.381 31.823 -1.016 0.000 0.657 126 V HN 0.531 nan 8.190 nan 0.000 0.455 127 A N -0.529 122.070 122.820 -0.368 0.000 1.873 127 A HA -0.270 4.050 4.320 -0.000 0.000 0.215 127 A C 2.294 179.750 177.584 -0.214 0.000 1.186 127 A CA 1.951 53.823 52.037 -0.274 0.000 0.616 127 A CB -0.533 18.349 19.000 -0.197 0.000 0.823 127 A HN 0.643 nan 8.150 nan 0.000 0.442 128 E N -0.020 120.076 120.200 -0.173 0.000 2.038 128 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 128 E C 2.101 178.631 176.600 -0.115 0.000 1.000 128 E CA 1.242 57.569 56.400 -0.121 0.000 0.803 128 E CB -0.308 29.335 29.700 -0.096 0.000 0.750 128 E HN 0.494 nan 8.360 nan 0.000 0.448 129 A N 0.721 123.464 122.820 -0.128 0.000 1.972 129 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 129 A C 2.222 179.739 177.584 -0.111 0.000 1.169 129 A CA 1.819 53.806 52.037 -0.084 0.000 0.635 129 A CB -0.472 18.508 19.000 -0.033 0.000 0.810 129 A HN 0.418 nan 8.150 nan 0.000 0.446 130 S N -1.992 113.569 115.700 -0.230 0.000 2.605 130 S HA 0.256 4.726 4.470 -0.000 0.000 0.217 130 S C 0.621 175.129 174.600 -0.154 0.000 0.958 130 S CA 0.667 58.647 58.200 -0.368 0.000 0.919 130 S CB -0.304 62.376 63.200 -0.867 0.000 0.780 130 S HN 0.688 nan 8.310 nan 0.000 0.507 131 S N 0.821 116.457 115.700 -0.107 0.000 3.698 131 S HA -0.141 4.329 4.470 -0.000 0.000 0.338 131 S C 0.084 174.644 174.600 -0.066 0.000 1.089 131 S CA 0.571 58.736 58.200 -0.059 0.000 0.991 131 S CB -2.091 61.103 63.200 -0.011 0.000 0.909 131 S HN 0.704 nan 8.310 nan 0.000 0.485 132 S N 0.608 116.245 115.700 -0.106 0.000 2.513 132 S HA 0.260 4.730 4.470 -0.000 0.000 0.276 132 S C 1.224 175.775 174.600 -0.081 0.000 1.254 132 S CA -0.730 57.410 58.200 -0.099 0.000 1.053 132 S CB 1.267 64.391 63.200 -0.126 0.000 0.958 132 S HN 0.429 nan 8.310 nan 0.000 0.491 133 K N 1.261 121.620 120.400 -0.067 0.000 2.361 133 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 133 K C -0.017 176.563 176.600 -0.034 0.000 1.039 133 K CA 0.624 56.884 56.287 -0.045 0.000 1.001 133 K CB 0.300 32.781 32.500 -0.032 0.000 0.795 133 K HN 0.453 nan 8.250 nan 0.000 0.495 134 T N 1.325 115.860 114.554 -0.032 0.000 2.848 134 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 134 T C -1.432 173.252 174.700 -0.027 0.000 0.995 134 T CA -0.755 61.338 62.100 -0.013 0.000 0.970 134 T CB 1.915 70.805 68.868 0.036 0.000 0.976 134 T HN -0.098 nan 8.240 nan 0.000 0.441 135 L N 4.289 125.488 121.223 -0.040 0.000 2.316 135 L HA 0.673 5.013 4.340 -0.000 0.000 0.280 135 L C -1.061 175.783 176.870 -0.044 0.000 1.006 135 L CA -0.626 54.179 54.840 -0.058 0.000 0.836 135 L CB 1.075 43.084 42.059 -0.085 0.000 1.221 135 L HN 0.469 nan 8.230 nan 0.000 0.418 136 V N 6.164 126.059 119.914 -0.031 0.000 2.364 136 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 136 V C -0.019 176.049 176.094 -0.044 0.000 1.036 136 V CA -0.571 61.714 62.300 -0.026 0.000 0.880 136 V CB 1.412 33.234 31.823 -0.003 0.000 0.991 136 V HN 0.520 nan 8.190 nan 0.000 0.460 137 V N 5.312 125.197 119.914 -0.047 0.000 2.304 137 V HA 0.511 4.631 4.120 -0.000 0.000 0.269 137 V C 0.672 176.745 176.094 -0.034 0.000 1.036 137 V CA -0.440 61.830 62.300 -0.050 0.000 0.840 137 V CB 1.159 32.947 31.823 -0.057 0.000 1.036 137 V HN 0.934 nan 8.190 nan 0.000 0.466 138 A N 3.984 126.793 122.820 -0.018 0.000 2.279 138 A HA 0.678 4.998 4.320 -0.000 0.000 0.306 138 A C 0.342 178.001 177.584 0.125 0.000 1.300 138 A CA 0.028 52.084 52.037 0.031 0.000 0.925 138 A CB 0.781 19.801 19.000 0.032 0.000 1.152 138 A HN 0.726 nan 8.150 nan 0.000 0.544 139 T N 0.713 115.295 114.554 0.047 0.000 2.678 139 T HA 0.364 4.714 4.350 -0.000 0.000 0.260 139 T C 0.137 174.661 174.700 -0.293 0.000 0.932 139 T CA -0.444 61.691 62.100 0.058 0.000 1.043 139 T CB 1.051 69.910 68.868 -0.015 0.000 1.413 139 T HN 0.560 nan 8.240 nan 0.000 0.568 140 N N 0.608 119.198 118.700 -0.184 0.000 3.131 140 N HA 0.506 5.246 4.740 -0.000 0.000 0.312 140 N C -1.513 173.874 175.510 -0.206 0.000 1.433 140 N CA -0.206 52.663 53.050 -0.301 0.000 1.141 140 N CB -0.220 38.246 38.487 -0.033 0.000 1.431 140 N HN 0.411 nan 8.380 nan 0.000 0.523 141 V N 0.356 120.123 119.914 -0.246 0.000 3.088 141 V HA 0.054 4.174 4.120 -0.000 0.000 0.272 141 V C -0.306 175.658 176.094 -0.217 0.000 1.611 141 V CA -0.813 61.354 62.300 -0.220 0.000 0.990 141 V CB 2.036 33.679 31.823 -0.300 0.000 1.234 141 V HN 0.298 nan 8.190 nan 0.000 0.453 142 D N 2.005 122.320 120.400 -0.142 0.000 2.348 142 D HA 0.238 4.877 4.640 -0.000 0.000 0.216 142 D C 0.712 176.958 176.300 -0.088 0.000 0.970 142 D CA 1.622 55.579 54.000 -0.072 0.000 0.889 142 D CB 0.976 41.802 40.800 0.043 0.000 0.912 142 D HN 0.861 nan 8.370 nan 0.000 0.524 143 G N -0.560 108.104 108.800 -0.228 0.000 2.392 143 G HA2 0.217 4.177 3.960 -0.000 0.000 0.260 143 G HA3 0.217 4.177 3.960 -0.000 0.000 0.260 143 G C -1.462 173.236 174.900 -0.336 0.000 1.226 143 G CA -0.593 44.397 45.100 -0.183 0.000 0.913 143 G HN -0.033 nan 8.290 nan 0.000 0.483 144 V N 1.299 121.130 119.914 -0.138 0.000 2.509 144 V HA 0.641 4.761 4.120 -0.000 0.000 0.284 144 V C -0.177 176.005 176.094 0.146 0.000 1.047 144 V CA -0.261 61.983 62.300 -0.092 0.000 0.952 144 V CB 0.947 32.758 31.823 -0.019 0.000 0.988 144 V HN 0.581 nan 8.190 nan 0.000 0.469 145 Y N 1.637 121.930 120.300 -0.012 0.000 3.303 145 Y HA 0.478 5.028 4.550 -0.000 0.000 0.326 145 Y C 1.348 177.245 175.900 -0.006 0.000 1.476 145 Y CA -1.383 56.712 58.100 -0.008 0.000 0.816 145 Y CB 0.550 39.004 38.460 -0.009 0.000 1.213 145 Y HN 0.570 nan 8.280 nan 0.000 0.806 146 E N -0.710 119.606 120.200 0.195 0.000 2.576 146 E HA 0.212 4.562 4.350 -0.000 0.000 0.214 146 E C -0.925 175.723 176.600 0.080 0.000 0.859 146 E CA 0.205 56.660 56.400 0.092 0.000 1.399 146 E CB 1.475 31.205 29.700 0.050 0.000 1.374 146 E HN 0.381 nan 8.360 nan 0.000 0.718 147 K N 0.737 121.203 120.400 0.110 0.000 2.579 147 K HA 0.177 4.496 4.320 -0.000 0.000 0.284 147 K C -1.244 175.441 176.600 0.142 0.000 0.990 147 K CA -0.877 55.461 56.287 0.086 0.000 0.880 147 K CB 1.460 33.989 32.500 0.047 0.000 1.488 147 K HN -0.099 nan 8.250 nan 0.000 0.425 148 D N 0.055 120.521 120.400 0.110 0.000 2.530 148 D HA 0.389 5.029 4.640 -0.000 0.000 0.282 148 D C -1.641 174.716 176.300 0.094 0.000 1.204 148 D CA -0.865 53.216 54.000 0.135 0.000 1.093 148 D CB -0.979 39.867 40.800 0.077 0.000 1.154 148 D HN 0.213 nan 8.370 nan 0.000 0.593 156 K N 2.404 122.646 120.400 -0.264 0.000 2.123 156 K HA 0.733 5.053 4.320 -0.000 0.000 0.248 156 K C -0.649 175.738 176.600 -0.355 0.000 0.969 156 K CA -0.665 55.450 56.287 -0.288 0.000 0.882 156 K CB 1.922 34.344 32.500 -0.130 0.000 1.080 156 K HN 0.729 nan 8.250 nan 0.000 0.441 157 L N 4.170 125.243 121.223 -0.251 0.000 2.281 157 L HA 0.348 4.688 4.340 -0.000 0.000 0.285 157 L C -0.622 176.324 176.870 0.127 0.000 1.074 157 L CA -0.607 54.291 54.840 0.098 0.000 0.817 157 L CB 0.366 42.568 42.059 0.238 0.000 1.168 157 L HN 0.518 nan 8.230 nan 0.000 0.434 158 I N 8.191 128.868 120.570 0.178 0.000 2.389 158 I HA 0.129 4.299 4.170 -0.000 0.000 0.295 158 I C -1.283 174.893 176.117 0.099 0.000 1.117 158 I CA -1.766 59.598 61.300 0.107 0.000 1.317 158 I CB 0.356 38.410 38.000 0.091 0.000 1.431 158 I HN 0.544 nan 8.210 nan 0.000 0.521 159 P HA -0.098 nan 4.420 nan 0.000 0.230 159 P C 0.045 177.434 177.300 0.148 0.000 1.158 159 P CA 1.077 64.239 63.100 0.103 0.000 0.769 159 P CB 0.320 32.075 31.700 0.092 0.000 0.807 160 H N -0.921 118.162 119.070 0.022 0.000 3.222 160 H HA 0.397 4.953 4.556 -0.000 0.000 0.315 160 H C -0.425 174.911 175.328 0.013 0.000 1.116 160 H CA -0.617 55.440 56.048 0.015 0.000 1.511 160 H CB 0.309 30.078 29.762 0.011 0.000 2.059 160 H HN -0.163 nan 8.280 nan 0.000 0.420 161 L N 1.095 122.286 121.223 -0.054 0.000 2.311 161 L HA 0.866 5.205 4.340 -0.000 0.000 0.245 161 L C -0.652 176.202 176.870 -0.026 0.000 1.181 161 L CA -0.844 54.002 54.840 0.009 0.000 1.167 161 L CB 1.595 43.656 42.059 0.004 0.000 1.646 161 L HN 0.582 nan 8.230 nan 0.000 0.491 162 T N -4.464 110.085 114.554 -0.008 0.000 2.865 162 T HA 0.355 4.705 4.350 -0.000 0.000 0.294 162 T C 0.677 175.365 174.700 -0.019 0.000 1.119 162 T CA 0.173 62.265 62.100 -0.013 0.000 1.007 162 T CB 1.461 70.335 68.868 0.010 0.000 1.225 162 T HN 0.714 nan 8.240 nan 0.000 0.515 163 T N 0.691 115.232 114.554 -0.021 0.000 2.849 163 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 163 T C 1.804 176.496 174.700 -0.014 0.000 1.066 163 T CA 1.585 63.672 62.100 -0.022 0.000 1.130 163 T CB -0.363 68.491 68.868 -0.022 0.000 0.864 163 T HN 0.701 nan 8.240 nan 0.000 0.481 164 Q N 0.646 120.442 119.800 -0.007 0.000 2.096 164 Q HA -0.068 4.271 4.340 -0.000 0.000 0.197 164 Q C 2.122 178.121 176.000 -0.001 0.000 0.964 164 Q CA 1.071 56.872 55.803 -0.003 0.000 0.838 164 Q CB -0.080 28.658 28.738 0.000 0.000 0.906 164 Q HN 0.519 nan 8.270 nan 0.000 0.444 165 D N 1.009 121.411 120.400 0.002 0.000 2.097 165 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 165 D C 1.980 178.282 176.300 0.002 0.000 0.989 165 D CA 0.881 54.885 54.000 0.006 0.000 0.827 165 D CB -0.108 40.700 40.800 0.012 0.000 0.966 165 D HN 0.100 nan 8.370 nan 0.000 0.456 166 L N 1.368 122.588 121.223 -0.005 0.000 2.017 166 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 166 L C 2.406 179.272 176.870 -0.007 0.000 1.073 166 L CA 1.606 56.441 54.840 -0.008 0.000 0.745 166 L CB -0.434 41.614 42.059 -0.019 0.000 0.894 166 L HN -0.146 nan 8.230 nan 0.000 0.432 167 R N -0.566 119.929 120.500 -0.008 0.000 2.117 167 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 167 R C 2.225 178.522 176.300 -0.005 0.000 1.143 167 R CA 1.725 57.821 56.100 -0.008 0.000 0.968 167 R CB -0.094 30.201 30.300 -0.008 0.000 0.863 167 R HN 0.396 nan 8.270 nan 0.000 0.444 168 K N 0.154 120.553 120.400 -0.002 0.000 2.044 168 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 168 K C 2.121 178.723 176.600 0.003 0.000 1.049 168 K CA 1.151 57.438 56.287 0.000 0.000 0.945 168 K CB -0.118 32.384 32.500 0.003 0.000 0.724 168 K HN 0.249 nan 8.250 nan 0.000 0.440 169 I N 1.751 122.324 120.570 0.006 0.000 2.502 169 I HA -0.227 3.943 4.170 -0.000 0.000 0.258 169 I C 1.166 177.287 176.117 0.007 0.000 1.172 169 I CA 0.815 62.122 61.300 0.011 0.000 1.430 169 I CB -0.259 37.751 38.000 0.017 0.000 1.086 169 I HN 0.061 nan 8.210 nan 0.000 0.440 170 L N 0.503 121.727 121.223 0.001 0.000 2.431 170 L HA 0.366 4.706 4.340 -0.000 0.000 0.260 170 L C -0.054 176.813 176.870 -0.005 0.000 1.098 170 L CA -0.218 54.620 54.840 -0.003 0.000 0.800 170 L CB 1.217 43.273 42.059 -0.006 0.000 1.210 170 L HN 0.180 nan 8.230 nan 0.000 0.465 171 E N -0.918 119.276 120.200 -0.010 0.000 2.398 171 E HA 0.271 4.621 4.350 -0.000 0.000 0.280 171 E C -0.216 176.373 176.600 -0.019 0.000 1.122 171 E CA -0.437 55.956 56.400 -0.012 0.000 0.873 171 E CB 0.391 30.087 29.700 -0.008 0.000 1.294 171 E HN 0.465 nan 8.360 nan 0.000 0.435 172 G N 1.104 109.891 108.800 -0.022 0.000 2.879 172 G HA2 0.078 4.038 3.960 -0.000 0.000 0.200 172 G HA3 0.078 4.038 3.960 -0.000 0.000 0.200 172 G C 0.363 175.248 174.900 -0.025 0.000 1.437 172 G CA 1.013 46.096 45.100 -0.029 0.000 0.835 172 G HN 0.482 nan 8.290 nan 0.000 0.640 178 A N 0.423 123.323 122.820 0.132 0.000 2.600 178 A HA 0.344 4.664 4.320 -0.000 0.000 0.244 178 A C 1.394 179.075 177.584 0.161 0.000 1.016 178 A CA 2.067 54.220 52.037 0.194 0.000 0.778 178 A CB -0.308 18.769 19.000 0.129 0.000 0.920 178 A HN 1.368 nan 8.150 nan 0.000 0.513 179 G N 1.470 110.390 108.800 0.200 0.000 2.784 179 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.204 179 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.204 179 G C 0.500 175.504 174.900 0.173 0.000 1.300 179 G CA 0.587 45.775 45.100 0.147 0.000 0.863 179 G HN 2.336 nan 8.290 nan 0.000 0.541 180 T N -1.005 113.653 114.554 0.174 0.000 2.809 180 T HA 0.784 5.134 4.350 -0.000 0.000 0.284 180 T C -0.823 173.954 174.700 0.128 0.000 0.992 180 T CA -0.616 61.569 62.100 0.142 0.000 0.957 180 T CB 2.309 71.202 68.868 0.043 0.000 0.942 180 T HN 0.501 nan 8.240 nan 0.000 0.439 181 Y N 0.490 120.784 120.300 -0.010 0.000 2.698 181 Y HA 0.546 5.095 4.550 -0.000 0.000 0.332 181 Y C 0.489 176.378 175.900 -0.019 0.000 1.119 181 Y CA -1.391 56.698 58.100 -0.019 0.000 1.109 181 Y CB 1.476 39.918 38.460 -0.030 0.000 1.308 181 Y HN 0.802 nan 8.280 nan 0.000 0.499 182 E N 0.513 120.790 120.200 0.128 0.000 2.254 182 E HA 0.234 4.584 4.350 -0.000 0.000 0.261 182 E C 0.700 177.328 176.600 0.047 0.000 1.051 182 E CA -0.523 55.910 56.400 0.055 0.000 0.902 182 E CB 1.431 31.143 29.700 0.020 0.000 1.168 182 E HN 0.753 nan 8.360 nan 0.000 0.423 183 L N -0.173 121.057 121.223 0.011 0.000 1.987 183 L HA -0.174 4.166 4.340 -0.000 0.000 0.230 183 L C 0.795 177.657 176.870 -0.013 0.000 1.089 183 L CA 1.652 56.485 54.840 -0.012 0.000 0.802 183 L CB -0.122 41.917 42.059 -0.034 0.000 0.905 183 L HN 0.487 nan 8.230 nan 0.000 0.441 184 L N 0.716 121.930 121.223 -0.014 0.000 2.316 184 L HA 0.217 4.557 4.340 -0.000 0.000 0.280 184 L C -0.727 176.145 176.870 0.003 0.000 1.006 184 L CA -0.976 53.852 54.840 -0.020 0.000 0.836 184 L CB 1.255 43.293 42.059 -0.035 0.000 1.221 184 L HN 0.304 nan 8.230 nan 0.000 0.418 185 D N 4.517 124.933 120.400 0.028 0.000 2.369 185 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 185 D C -1.686 174.631 176.300 0.029 0.000 1.271 185 D CA -1.466 52.574 54.000 0.066 0.000 0.942 185 D CB 0.183 41.086 40.800 0.173 0.000 1.129 185 D HN 0.187 nan 8.370 nan 0.000 0.476 186 P HA -0.235 nan 4.420 nan 0.000 0.215 186 P C 1.786 179.087 177.300 0.002 0.000 1.163 186 P CA 1.020 64.126 63.100 0.011 0.000 0.894 186 P CB 0.016 31.723 31.700 0.012 0.000 0.791 187 L N -0.138 121.089 121.223 0.006 0.000 2.042 187 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 187 L C 2.535 179.387 176.870 -0.030 0.000 1.076 187 L CA 2.123 56.956 54.840 -0.011 0.000 0.749 187 L CB -1.635 40.418 42.059 -0.011 0.000 0.893 187 L HN -0.064 nan 8.230 nan 0.000 0.432 188 A N -0.037 122.761 122.820 -0.037 0.000 1.865 188 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 188 A C 2.267 179.823 177.584 -0.047 0.000 1.191 188 A CA 2.267 54.270 52.037 -0.056 0.000 0.623 188 A CB -0.942 18.021 19.000 -0.062 0.000 0.826 188 A HN 0.519 nan 8.150 nan 0.000 0.444 189 I N -0.349 120.201 120.570 -0.034 0.000 2.163 189 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 189 I C 2.568 178.668 176.117 -0.029 0.000 1.085 189 I CA 2.001 63.282 61.300 -0.031 0.000 1.347 189 I CB -0.355 37.632 38.000 -0.022 0.000 1.044 189 I HN 0.435 nan 8.210 nan 0.000 0.408 190 K N 1.292 121.677 120.400 -0.025 0.000 2.063 190 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 190 K C 2.128 178.711 176.600 -0.030 0.000 1.048 190 K CA 1.526 57.798 56.287 -0.024 0.000 0.928 190 K CB 0.059 32.548 32.500 -0.019 0.000 0.713 190 K HN 0.184 nan 8.250 nan 0.000 0.442 191 I N 1.593 122.140 120.570 -0.038 0.000 2.193 191 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 191 I C 2.577 178.664 176.117 -0.049 0.000 1.084 191 I CA 1.161 62.434 61.300 -0.046 0.000 1.365 191 I CB -1.241 36.724 38.000 -0.059 0.000 1.064 191 I HN 0.181 nan 8.210 nan 0.000 0.410 192 V N -0.844 119.038 119.914 -0.053 0.000 2.392 192 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 192 V C 2.166 178.236 176.094 -0.041 0.000 1.059 192 V CA 1.653 63.922 62.300 -0.052 0.000 1.051 192 V CB -1.052 30.738 31.823 -0.055 0.000 0.658 192 V HN 0.379 nan 8.190 nan 0.000 0.455 193 E N 1.241 121.421 120.200 -0.034 0.000 2.028 193 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 193 E C 2.465 179.050 176.600 -0.024 0.000 0.984 193 E CA 1.558 57.942 56.400 -0.026 0.000 0.800 193 E CB -0.267 29.421 29.700 -0.022 0.000 0.758 193 E HN 0.803 nan 8.360 nan 0.000 0.448 194 R N 0.207 120.692 120.500 -0.025 0.000 2.152 194 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 194 R C 1.602 177.887 176.300 -0.025 0.000 1.117 194 R CA 1.594 57.680 56.100 -0.023 0.000 0.981 194 R CB -0.103 30.183 30.300 -0.023 0.000 0.870 194 R HN -0.113 nan 8.270 nan 0.000 0.451 195 S N 0.107 115.788 115.700 -0.032 0.000 2.554 195 S HA 0.199 4.669 4.470 -0.000 0.000 0.226 195 S C -0.683 173.898 174.600 -0.032 0.000 0.980 195 S CA -0.476 57.704 58.200 -0.034 0.000 0.939 195 S CB 0.322 63.495 63.200 -0.044 0.000 0.832 195 S HN 0.314 nan 8.310 nan 0.000 0.486 196 K N 1.410 121.793 120.400 -0.029 0.000 3.689 196 K HA -0.175 4.145 4.320 -0.000 0.000 0.276 196 K C -0.912 175.670 176.600 -0.029 0.000 0.932 196 K CA 0.509 56.782 56.287 -0.024 0.000 0.758 196 K CB -1.641 30.849 32.500 -0.016 0.000 1.500 196 K HN 0.427 nan 8.250 nan 0.000 0.448 197 I N 1.809 122.356 120.570 -0.038 0.000 2.354 197 I HA 0.205 4.374 4.170 -0.000 0.000 0.292 197 I C 0.835 176.927 176.117 -0.042 0.000 0.989 197 I CA -0.826 60.447 61.300 -0.045 0.000 1.188 197 I CB 1.293 39.256 38.000 -0.061 0.000 1.342 197 I HN 0.249 nan 8.210 nan 0.000 0.457 198 R N 5.840 126.319 120.500 -0.035 0.000 2.410 198 R HA 0.630 4.970 4.340 -0.000 0.000 0.288 198 R C -1.480 174.791 176.300 -0.048 0.000 1.051 198 R CA -0.544 55.532 56.100 -0.040 0.000 1.021 198 R CB 1.204 31.488 30.300 -0.027 0.000 1.032 198 R HN 0.339 nan 8.270 nan 0.000 0.481 199 V N 5.451 125.327 119.914 -0.063 0.000 2.398 199 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 199 V C 0.162 176.216 176.094 -0.068 0.000 1.026 199 V CA -0.733 61.529 62.300 -0.063 0.000 0.868 199 V CB 1.404 33.186 31.823 -0.068 0.000 0.982 199 V HN 0.713 nan 8.190 nan 0.000 0.443 200 I N 5.395 125.934 120.570 -0.051 0.000 2.330 200 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 200 I C -0.333 175.756 176.117 -0.047 0.000 1.025 200 I CA -0.549 60.724 61.300 -0.045 0.000 1.197 200 I CB 1.623 39.611 38.000 -0.019 0.000 1.358 200 I HN 0.298 nan 8.210 nan 0.000 0.467 201 V N 7.825 127.704 119.914 -0.057 0.000 2.432 201 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 201 V C 0.375 176.435 176.094 -0.056 0.000 1.043 201 V CA -0.192 62.070 62.300 -0.063 0.000 0.925 201 V CB 1.091 32.864 31.823 -0.082 0.000 0.985 201 V HN 0.804 nan 8.190 nan 0.000 0.466 202 M N 3.181 122.747 119.600 -0.056 0.000 3.007 202 M HA 0.659 5.139 4.480 -0.000 0.000 0.306 202 M C -0.572 175.678 176.300 -0.082 0.000 1.315 202 M CA -0.702 54.568 55.300 -0.051 0.000 0.883 202 M CB 1.152 33.736 32.600 -0.026 0.000 1.944 202 M HN 0.322 nan 8.290 nan 0.000 0.501 203 N N -0.147 118.504 118.700 -0.082 0.000 2.346 203 N HA 0.267 5.007 4.740 -0.000 0.000 0.289 203 N C -0.621 174.836 175.510 -0.089 0.000 1.027 203 N CA -0.474 52.474 53.050 -0.170 0.000 0.864 203 N CB 1.477 39.870 38.487 -0.158 0.000 1.370 203 N HN 0.841 nan 8.380 nan 0.000 0.481 204 Y N 2.539 122.845 120.300 0.010 0.000 2.651 204 Y HA 0.124 4.674 4.550 -0.000 0.000 0.296 204 Y C 1.780 177.732 175.900 0.085 0.000 1.150 204 Y CA 0.330 58.449 58.100 0.031 0.000 1.348 204 Y CB -0.355 38.139 38.460 0.057 0.000 0.983 204 Y HN 0.417 nan 8.280 nan 0.000 0.555 205 R N 1.208 121.807 120.500 0.166 0.000 2.148 205 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 205 R C 1.215 177.576 176.300 0.101 0.000 1.103 205 R CA 1.113 57.305 56.100 0.152 0.000 0.983 205 R CB -0.084 30.235 30.300 0.033 0.000 0.874 205 R HN 0.389 nan 8.270 nan 0.000 0.451 206 K N -0.106 120.334 120.400 0.067 0.000 2.397 206 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 206 K C 1.085 177.715 176.600 0.050 0.000 1.022 206 K CA -0.140 56.174 56.287 0.044 0.000 1.141 206 K CB 0.366 32.877 32.500 0.017 0.000 0.857 206 K HN 0.079 nan 8.250 nan 0.000 0.514 207 L N 1.712 122.985 121.223 0.082 0.000 2.034 207 L HA -0.360 3.980 4.340 -0.000 0.000 0.217 207 L C 1.863 178.758 176.870 0.040 0.000 1.077 207 L CA 1.998 56.874 54.840 0.060 0.000 0.769 207 L CB -0.873 41.233 42.059 0.078 0.000 0.890 207 L HN 0.439 nan 8.230 nan 0.000 0.435 208 N N 0.535 119.265 118.700 0.049 0.000 2.192 208 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 208 N C 1.279 176.799 175.510 0.016 0.000 1.013 208 N CA 1.302 54.372 53.050 0.033 0.000 0.863 208 N CB -0.446 38.063 38.487 0.037 0.000 0.990 208 N HN 0.305 nan 8.380 nan 0.000 0.430 209 R N -0.513 119.997 120.500 0.016 0.000 2.752 209 R HA 0.239 4.579 4.340 -0.000 0.000 0.279 209 R C 0.768 177.066 176.300 -0.003 0.000 1.212 209 R CA -0.259 55.843 56.100 0.005 0.000 1.169 209 R CB -0.165 30.140 30.300 0.008 0.000 1.286 209 R HN 0.222 nan 8.270 nan 0.000 0.564 210 I N 0.805 121.372 120.570 -0.005 0.000 2.252 210 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 210 I C 1.607 177.703 176.117 -0.036 0.000 1.102 210 I CA 1.418 62.712 61.300 -0.011 0.000 1.385 210 I CB 0.115 38.111 38.000 -0.006 0.000 1.064 210 I HN 0.178 nan 8.210 nan 0.000 0.414 211 I N 0.810 121.344 120.570 -0.060 0.000 2.264 211 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 211 I C 2.029 178.106 176.117 -0.067 0.000 1.111 211 I CA 1.553 62.792 61.300 -0.101 0.000 1.382 211 I CB -1.497 36.438 38.000 -0.110 0.000 1.060 211 I HN 0.362 nan 8.210 nan 0.000 0.418 212 D N 0.584 120.962 120.400 -0.037 0.000 2.146 212 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 212 D C 2.382 178.677 176.300 -0.007 0.000 0.973 212 D CA 0.639 54.627 54.000 -0.019 0.000 0.860 212 D CB 0.139 40.932 40.800 -0.011 0.000 1.015 212 D HN 0.128 nan 8.370 nan 0.000 0.465 213 I N 1.728 122.296 120.570 -0.003 0.000 2.113 213 I HA -0.277 3.892 4.170 -0.000 0.000 0.242 213 I C 2.722 178.845 176.117 0.010 0.000 1.057 213 I CA 1.080 62.383 61.300 0.005 0.000 1.314 213 I CB -0.946 37.056 38.000 0.004 0.000 1.022 213 I HN 0.062 nan 8.210 nan 0.000 0.408 214 L N 0.598 121.824 121.223 0.007 0.000 1.989 214 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 214 L C 2.321 179.207 176.870 0.027 0.000 1.071 214 L CA 1.947 56.800 54.840 0.022 0.000 0.749 214 L CB -0.442 41.625 42.059 0.015 0.000 0.890 214 L HN 0.378 nan 8.230 nan 0.000 0.431 215 K N -0.865 119.539 120.400 0.007 0.000 2.372 215 K HA 0.205 4.524 4.320 -0.000 0.000 0.200 215 K C 0.838 177.448 176.600 0.017 0.000 1.022 215 K CA 0.321 56.619 56.287 0.017 0.000 1.125 215 K CB 0.572 33.073 32.500 0.002 0.000 0.855 215 K HN 0.183 nan 8.250 nan 0.000 0.524 216 G N 0.957 109.765 108.800 0.015 0.000 3.271 216 G HA2 0.407 4.366 3.960 -0.000 0.000 0.174 216 G HA3 0.407 4.366 3.960 -0.000 0.000 0.174 216 G C -1.225 173.692 174.900 0.028 0.000 1.385 216 G CA -0.385 44.725 45.100 0.016 0.000 0.979 216 G HN 0.210 nan 8.290 nan 0.000 0.610 217 E N -1.643 118.573 120.200 0.026 0.000 2.363 217 E HA 0.451 4.801 4.350 -0.000 0.000 0.281 217 E C -0.262 176.353 176.600 0.024 0.000 0.953 217 E CA -0.446 55.976 56.400 0.036 0.000 0.778 217 E CB 3.089 32.812 29.700 0.039 0.000 1.220 217 E HN 0.580 nan 8.360 nan 0.000 0.431 218 E N 1.196 121.410 120.200 0.024 0.000 4.161 218 E HA 0.224 4.574 4.350 -0.000 0.000 0.171 218 E C -0.908 175.705 176.600 0.021 0.000 1.256 218 E CA -0.092 56.319 56.400 0.017 0.000 0.777 218 E CB 0.620 30.327 29.700 0.012 0.000 2.798 218 E HN 0.181 nan 8.360 nan 0.000 0.642 219 V N 2.879 122.804 119.914 0.018 0.000 2.776 219 V HA 0.358 4.478 4.120 -0.000 0.000 0.332 219 V C -0.218 175.887 176.094 0.019 0.000 1.201 219 V CA 0.081 62.394 62.300 0.022 0.000 1.401 219 V CB -0.159 31.675 31.823 0.018 0.000 1.552 219 V HN 0.422 nan 8.190 nan 0.000 0.605 220 S N -0.436 115.277 115.700 0.022 0.000 2.600 220 S HA 0.764 5.234 4.470 -0.000 0.000 0.300 220 S C -0.368 174.244 174.600 0.020 0.000 1.087 220 S CA -0.637 57.571 58.200 0.012 0.000 0.965 220 S CB 2.293 65.497 63.200 0.007 0.000 1.089 220 S HN 0.217 nan 8.310 nan 0.000 0.496 221 S N 1.378 117.075 115.700 -0.005 0.000 2.456 221 S HA 0.516 4.986 4.470 -0.000 0.000 0.316 221 S C -0.507 174.048 174.600 -0.075 0.000 1.089 221 S CA -0.681 57.508 58.200 -0.018 0.000 1.101 221 S CB 0.234 63.423 63.200 -0.018 0.000 0.995 221 S HN 0.651 nan 8.310 nan 0.000 0.468 222 I N 3.807 124.287 120.570 -0.150 0.000 2.312 222 I HA 0.328 4.497 4.170 -0.000 0.000 0.290 222 I C -0.936 174.941 176.117 -0.400 0.000 1.008 222 I CA -0.728 60.423 61.300 -0.248 0.000 1.226 222 I CB 0.990 38.851 38.000 -0.231 0.000 1.371 222 I HN 0.438 nan 8.210 nan 0.000 0.468 223 I N 6.655 127.089 120.570 -0.227 0.000 2.312 223 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 223 I C 0.407 176.433 176.117 -0.151 0.000 1.031 223 I CA -0.173 61.017 61.300 -0.183 0.000 1.293 223 I CB 0.408 38.345 38.000 -0.104 0.000 1.403 223 I HN 0.396 nan 8.210 nan 0.000 0.484 224 E N 8.471 128.589 120.200 -0.137 0.000 2.227 224 E HA 0.325 4.675 4.350 -0.000 0.000 0.282 224 E C -2.304 174.279 176.600 -0.028 0.000 1.015 224 E CA -2.045 54.323 56.400 -0.054 0.000 0.823 224 E CB 0.769 30.480 29.700 0.019 0.000 1.081 224 E HN 0.280 nan 8.360 nan 0.000 0.396 225 P HA 0.089 nan 4.420 nan 0.000 0.275 225 P C -0.278 177.018 177.300 -0.007 0.000 1.227 225 P CA -0.139 62.950 63.100 -0.018 0.000 0.781 225 P CB 1.022 32.709 31.700 -0.021 0.000 0.906 226 V N 0.000 119.910 119.914 -0.007 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 226 V CB 0.000 31.825 31.823 0.004 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556