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 2wfc_1_D DATA FIRST_RESID 29 DATA SEQUENCE PIKEGDKLPA VTVFGATPND KVNMAELFAG KKGVLFAVPG AFTPGSSKTH DATA SEQUENCE LPGYVEQAAA IHGKGVDIIA CMAVNDSFVM DAWGKAHGAD DKVQMLADPG DATA SEQUENCE GAFTKAVDME LDLSAVLGNV RSKRYSLVIE DGVVTKVNVE PDGKGLTCSL DATA SEQUENCE APNILSQLG 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.216 177.300 -0.139 0.000 1.155 29 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 29 P CB 0.000 31.606 31.700 -0.157 0.000 0.726 30 I N 0.958 121.418 120.570 -0.183 0.000 2.845 30 I HA -0.006 4.164 4.170 -0.000 0.000 0.296 30 I C 0.026 176.071 176.117 -0.120 0.000 1.216 30 I CA 0.576 61.783 61.300 -0.155 0.000 1.438 30 I CB 0.256 38.142 38.000 -0.189 0.000 1.342 30 I HN 0.206 nan 8.210 nan 0.000 0.577 31 K N 6.138 126.487 120.400 -0.085 0.000 2.123 31 K HA 0.281 4.601 4.320 -0.000 0.000 0.259 31 K C -0.553 176.015 176.600 -0.052 0.000 0.960 31 K CA -0.707 55.542 56.287 -0.063 0.000 0.872 31 K CB 1.157 33.628 32.500 -0.048 0.000 1.079 31 K HN 0.537 nan 8.250 nan 0.000 0.440 32 E N 0.200 120.374 120.200 -0.042 0.000 2.694 32 E HA -0.109 4.241 4.350 -0.000 0.000 0.250 32 E C 0.756 177.339 176.600 -0.028 0.000 0.963 32 E CA 1.392 57.773 56.400 -0.032 0.000 0.949 32 E CB 0.124 29.811 29.700 -0.022 0.000 0.911 32 E HN 0.861 nan 8.360 nan 0.000 0.500 33 G N 3.413 112.197 108.800 -0.026 0.000 2.218 33 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 33 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 33 G C -0.164 174.723 174.900 -0.021 0.000 0.994 33 G CA -0.193 44.895 45.100 -0.020 0.000 0.637 33 G HN 0.554 nan 8.290 nan 0.000 0.505 34 D N 1.258 121.640 120.400 -0.029 0.000 2.304 34 D HA 0.557 5.197 4.640 -0.000 0.000 0.247 34 D C 0.673 176.961 176.300 -0.020 0.000 1.089 34 D CA 0.013 53.995 54.000 -0.029 0.000 0.910 34 D CB 1.055 41.828 40.800 -0.045 0.000 1.199 34 D HN 0.074 nan 8.370 nan 0.000 0.426 35 K N 0.692 121.087 120.400 -0.008 0.000 2.237 35 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 35 K C -0.071 176.540 176.600 0.019 0.000 1.015 35 K CA -0.385 55.908 56.287 0.010 0.000 0.949 35 K CB 0.467 32.977 32.500 0.017 0.000 0.976 35 K HN 0.283 nan 8.250 nan 0.000 0.472 36 L N 5.206 126.462 121.223 0.056 0.000 2.453 36 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 36 L C -1.645 175.293 176.870 0.114 0.000 1.182 36 L CA -1.602 53.308 54.840 0.117 0.000 0.858 36 L CB 0.256 42.447 42.059 0.221 0.000 1.120 36 L HN 0.516 nan 8.230 nan 0.000 0.474 37 P HA 0.060 nan 4.420 nan 0.000 0.272 37 P C -0.796 176.584 177.300 0.132 0.000 1.230 37 P CA -0.536 62.610 63.100 0.077 0.000 0.788 37 P CB 0.808 32.515 31.700 0.011 0.000 0.949 38 A N 2.383 125.252 122.820 0.081 0.000 3.063 38 A HA 0.346 4.666 4.320 -0.000 0.000 0.263 38 A C 0.133 177.757 177.584 0.066 0.000 1.736 38 A CA -0.210 51.867 52.037 0.066 0.000 1.408 38 A CB -1.098 17.924 19.000 0.037 0.000 1.108 38 A HN 0.332 nan 8.150 nan 0.000 0.621 39 V N 0.930 120.914 119.914 0.117 0.000 2.581 39 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 39 V C 0.402 176.513 176.094 0.028 0.000 1.041 39 V CA -0.405 61.963 62.300 0.113 0.000 0.907 39 V CB 2.044 34.005 31.823 0.229 0.000 0.994 39 V HN 0.601 nan 8.190 nan 0.000 0.442 40 T N 4.525 119.050 114.554 -0.049 0.000 2.806 40 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 40 T C -0.018 174.460 174.700 -0.369 0.000 0.966 40 T CA -0.293 61.670 62.100 -0.228 0.000 1.060 40 T CB 1.320 70.034 68.868 -0.257 0.000 0.927 40 T HN 0.704 nan 8.240 nan 0.000 0.485 41 V N 0.303 119.901 119.914 -0.527 0.000 3.229 41 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 41 V C -1.265 174.243 176.094 -0.977 0.000 1.206 41 V CA -1.230 60.734 62.300 -0.561 0.000 1.051 41 V CB 1.353 32.991 31.823 -0.309 0.000 1.183 41 V HN 0.677 nan 8.190 nan 0.000 0.466 42 F N -0.691 119.199 119.950 -0.100 0.000 2.588 42 F HA 0.875 5.402 4.527 -0.000 0.000 0.314 42 F C 0.968 176.699 175.800 -0.115 0.000 1.069 42 F CA 0.153 58.090 58.000 -0.106 0.000 0.931 42 F CB 2.029 40.962 39.000 -0.112 0.000 1.260 42 F HN 0.885 nan 8.300 nan 0.000 0.465 43 G N 0.508 109.342 108.800 0.057 0.000 3.137 43 G HA2 0.404 4.364 3.960 -0.000 0.000 0.163 43 G HA3 0.404 4.364 3.960 -0.000 0.000 0.163 43 G C 1.142 176.035 174.900 -0.011 0.000 1.602 43 G CA 0.136 45.232 45.100 -0.006 0.000 1.067 43 G HN 0.785 nan 8.290 nan 0.000 0.568 44 A N -1.072 121.734 122.820 -0.022 0.000 1.972 44 A HA 0.278 4.598 4.320 -0.000 0.000 0.219 44 A C 1.562 179.077 177.584 -0.115 0.000 1.169 44 A CA 2.324 54.343 52.037 -0.031 0.000 0.635 44 A CB -0.863 18.138 19.000 0.002 0.000 0.810 44 A HN 1.192 nan 8.150 nan 0.000 0.446 45 T N -6.400 108.075 114.554 -0.131 0.000 2.865 45 T HA 0.551 4.901 4.350 -0.000 0.000 0.294 45 T C -2.821 171.741 174.700 -0.229 0.000 1.119 45 T CA -1.551 60.387 62.100 -0.269 0.000 1.007 45 T CB 1.665 70.487 68.868 -0.076 0.000 1.225 45 T HN -0.124 nan 8.240 nan 0.000 0.515 46 P HA 0.138 nan 4.420 nan 0.000 0.239 46 P C 0.378 177.621 177.300 -0.095 0.000 1.184 46 P CA 0.666 63.547 63.100 -0.365 0.000 0.760 46 P CB -0.270 31.202 31.700 -0.380 0.000 0.884 47 N N -1.028 117.673 118.700 0.002 0.000 2.230 47 N HA 0.030 4.770 4.740 -0.000 0.000 0.202 47 N C -0.390 175.174 175.510 0.089 0.000 1.119 47 N CA -0.047 53.043 53.050 0.065 0.000 0.851 47 N CB 0.233 38.741 38.487 0.035 0.000 0.990 47 N HN -0.004 nan 8.380 nan 0.000 0.497 48 D N 1.595 122.064 120.400 0.115 0.000 2.499 48 D HA 0.109 4.749 4.640 -0.000 0.000 0.225 48 D C -0.318 176.026 176.300 0.073 0.000 1.124 48 D CA 0.015 54.056 54.000 0.069 0.000 0.938 48 D CB 0.720 41.538 40.800 0.029 0.000 1.014 48 D HN 0.120 nan 8.370 nan 0.000 0.517 49 K N 0.409 120.814 120.400 0.007 0.000 2.185 49 K HA 0.511 4.831 4.320 -0.000 0.000 0.271 49 K C -0.233 176.229 176.600 -0.230 0.000 1.013 49 K CA -0.687 55.485 56.287 -0.191 0.000 0.943 49 K CB 2.091 34.510 32.500 -0.134 0.000 0.998 49 K HN 0.007 nan 8.250 nan 0.000 0.468 50 V N 2.665 122.371 119.914 -0.347 0.000 2.462 50 V HA 0.071 4.191 4.120 -0.000 0.000 0.288 50 V C -0.647 175.288 176.094 -0.265 0.000 1.020 50 V CA -1.115 61.024 62.300 -0.269 0.000 0.857 50 V CB 1.290 32.954 31.823 -0.266 0.000 1.013 50 V HN 0.718 nan 8.190 nan 0.000 0.431 51 N N 5.186 123.776 118.700 -0.183 0.000 2.470 51 N HA 0.198 4.938 4.740 -0.000 0.000 0.268 51 N C 0.957 176.402 175.510 -0.108 0.000 1.136 51 N CA -0.239 52.734 53.050 -0.127 0.000 0.961 51 N CB 1.194 39.634 38.487 -0.077 0.000 1.067 51 N HN 0.505 nan 8.380 nan 0.000 0.468 52 M N 2.567 122.123 119.600 -0.074 0.000 2.319 52 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 52 M C 1.526 177.879 176.300 0.088 0.000 1.068 52 M CA 0.713 55.995 55.300 -0.028 0.000 1.118 52 M CB -1.289 31.297 32.600 -0.022 0.000 1.395 52 M HN 0.708 nan 8.290 nan 0.000 0.435 53 A N -0.508 122.354 122.820 0.071 0.000 2.168 53 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 53 A C 2.016 179.629 177.584 0.049 0.000 1.152 53 A CA 1.159 53.243 52.037 0.079 0.000 0.716 53 A CB -0.367 18.668 19.000 0.057 0.000 0.794 53 A HN 0.547 nan 8.150 nan 0.000 0.465 54 E N -1.403 118.797 120.200 -0.000 0.000 2.330 54 E HA 0.054 4.404 4.350 -0.000 0.000 0.200 54 E C 1.679 178.232 176.600 -0.077 0.000 0.922 54 E CA 0.064 56.446 56.400 -0.031 0.000 0.935 54 E CB -0.038 29.631 29.700 -0.052 0.000 0.917 54 E HN 0.415 nan 8.360 nan 0.000 0.491 55 L N 0.298 121.424 121.223 -0.162 0.000 2.042 55 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 55 L C 1.075 177.701 176.870 -0.407 0.000 1.076 55 L CA 1.786 56.413 54.840 -0.355 0.000 0.749 55 L CB -0.134 41.566 42.059 -0.600 0.000 0.893 55 L HN 0.038 nan 8.230 nan 0.000 0.432 56 F N 0.037 119.975 119.950 -0.021 0.000 2.730 56 F HA 0.453 4.980 4.527 -0.000 0.000 0.295 56 F C 1.050 176.851 175.800 0.002 0.000 1.143 56 F CA -0.270 57.729 58.000 -0.003 0.000 1.367 56 F CB -0.971 38.034 39.000 0.008 0.000 0.970 56 F HN 0.002 nan 8.300 nan 0.000 0.514 57 A N 0.230 123.112 122.820 0.102 0.000 2.451 57 A HA 0.463 4.783 4.320 -0.000 0.000 0.266 57 A C 1.486 179.107 177.584 0.061 0.000 1.119 57 A CA 0.477 52.556 52.037 0.071 0.000 0.786 57 A CB -0.635 18.383 19.000 0.029 0.000 1.061 57 A HN 0.915 nan 8.150 nan 0.000 0.503 58 G N 2.101 110.940 108.800 0.064 0.000 2.179 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 58 G C 0.129 175.066 174.900 0.061 0.000 1.010 58 G CA 1.138 46.269 45.100 0.050 0.000 0.736 58 G HN 0.868 nan 8.290 nan 0.000 0.513 59 K N -0.867 119.591 120.400 0.097 0.000 2.400 59 K HA 0.630 4.950 4.320 -0.000 0.000 0.246 59 K C -0.130 176.552 176.600 0.138 0.000 0.995 59 K CA -0.991 55.368 56.287 0.120 0.000 0.840 59 K CB 1.963 34.553 32.500 0.150 0.000 1.293 59 K HN 0.094 nan 8.250 nan 0.000 0.445 60 K N 0.401 120.878 120.400 0.129 0.000 2.138 60 K HA 0.581 4.901 4.320 -0.000 0.000 0.263 60 K C -0.754 175.947 176.600 0.169 0.000 0.965 60 K CA -0.534 55.818 56.287 0.108 0.000 0.868 60 K CB 1.447 33.993 32.500 0.076 0.000 1.083 60 K HN 0.777 nan 8.250 nan 0.000 0.443 61 G N 1.021 109.872 108.800 0.086 0.000 2.695 61 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 61 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 61 G C -1.754 173.135 174.900 -0.018 0.000 1.410 61 G CA -0.573 44.609 45.100 0.137 0.000 0.844 61 G HN 0.432 nan 8.290 nan 0.000 0.478 62 V N 0.439 120.409 119.914 0.094 0.000 2.540 62 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 62 V C -0.897 175.259 176.094 0.104 0.000 1.035 62 V CA -0.722 61.622 62.300 0.073 0.000 0.873 62 V CB 1.534 33.441 31.823 0.141 0.000 0.992 62 V HN 0.713 nan 8.190 nan 0.000 0.428 63 L N 6.944 128.204 121.223 0.061 0.000 2.376 63 L HA 0.784 5.124 4.340 -0.000 0.000 0.275 63 L C -0.904 176.032 176.870 0.110 0.000 0.987 63 L CA -0.187 54.700 54.840 0.079 0.000 0.828 63 L CB 1.351 43.472 42.059 0.103 0.000 1.249 63 L HN 0.583 nan 8.230 nan 0.000 0.409 64 F N 3.506 123.307 119.950 -0.249 0.000 2.579 64 F HA 1.010 5.537 4.527 -0.000 0.000 0.324 64 F C -0.494 175.056 175.800 -0.416 0.000 1.058 64 F CA -0.844 56.941 58.000 -0.357 0.000 0.944 64 F CB 1.322 39.963 39.000 -0.598 0.000 1.245 64 F HN 0.640 nan 8.300 nan 0.000 0.477 65 A N 1.797 124.299 122.820 -0.531 0.000 2.401 65 A HA 0.851 5.171 4.320 -0.000 0.000 0.310 65 A C -0.941 176.566 177.584 -0.129 0.000 1.075 65 A CA -0.427 51.297 52.037 -0.523 0.000 0.746 65 A CB 1.486 19.943 19.000 -0.905 0.000 1.277 65 A HN 1.624 nan 8.150 nan 0.000 0.425 66 V N -0.825 119.066 119.914 -0.037 0.000 2.960 66 V HA 0.679 4.799 4.120 -0.000 0.000 0.315 66 V C -2.557 173.543 176.094 0.010 0.000 1.087 66 V CA -2.058 60.301 62.300 0.098 0.000 0.982 66 V CB 1.553 33.477 31.823 0.169 0.000 1.039 66 V HN 0.555 nan 8.190 nan 0.000 0.437 67 P HA 0.228 nan 4.420 nan 0.000 0.223 67 P C 0.551 177.819 177.300 -0.053 0.000 1.151 67 P CA 1.460 64.559 63.100 -0.002 0.000 0.787 67 P CB 0.095 31.802 31.700 0.011 0.000 0.788 68 G N -1.653 107.068 108.800 -0.132 0.000 2.633 68 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 68 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 68 G C -1.312 173.259 174.900 -0.550 0.000 1.501 68 G CA -0.195 44.768 45.100 -0.229 0.000 0.887 68 G HN 0.112 nan 8.290 nan 0.000 0.561 69 A N 0.729 123.128 122.820 -0.703 0.000 2.531 69 A HA 0.559 4.879 4.320 -0.000 0.000 0.236 69 A C 0.878 177.858 177.584 -1.006 0.000 1.062 69 A CA 1.076 52.231 52.037 -1.470 0.000 0.760 69 A CB -0.546 18.049 19.000 -0.675 0.000 0.995 69 A HN 1.784 nan 8.150 nan 0.000 0.501 70 F N -0.850 118.212 119.950 -1.480 0.000 2.871 70 F HA -0.253 4.274 4.527 -0.000 0.000 0.326 70 F C 1.415 177.105 175.800 -0.182 0.000 0.675 70 F CA 1.286 59.040 58.000 -0.411 0.000 1.188 70 F CB -2.605 36.292 39.000 -0.172 0.000 1.567 70 F HN 0.857 nan 8.300 nan 0.000 0.325 71 T N -1.855 112.610 114.554 -0.148 0.000 2.918 71 T HA 0.348 4.698 4.350 -0.000 0.000 0.302 71 T C -1.287 173.455 174.700 0.070 0.000 1.045 71 T CA -1.095 60.992 62.100 -0.022 0.000 1.114 71 T CB 1.761 70.594 68.868 -0.058 0.000 0.965 71 T HN -0.189 nan 8.240 nan 0.000 0.540 72 P HA 0.022 nan 4.420 nan 0.000 0.214 72 P C 1.940 179.309 177.300 0.114 0.000 1.162 72 P CA 1.243 64.409 63.100 0.111 0.000 0.879 72 P CB -0.449 31.300 31.700 0.081 0.000 0.786 73 G N -0.399 108.454 108.800 0.089 0.000 2.446 73 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 73 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 73 G C 1.657 176.645 174.900 0.146 0.000 1.168 73 G CA 1.241 46.395 45.100 0.088 0.000 0.771 73 G HN 0.201 nan 8.290 nan 0.000 0.551 74 S N 0.799 116.611 115.700 0.187 0.000 2.383 74 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 74 S C 2.627 177.456 174.600 0.381 0.000 1.030 74 S CA 1.542 59.941 58.200 0.332 0.000 1.002 74 S CB -0.171 63.189 63.200 0.267 0.000 0.829 74 S HN 0.371 nan 8.310 nan 0.000 0.467 75 S N 0.662 116.549 115.700 0.311 0.000 2.439 75 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 75 S C 1.802 176.430 174.600 0.046 0.000 1.029 75 S CA 0.480 58.809 58.200 0.215 0.000 0.946 75 S CB -0.009 63.462 63.200 0.451 0.000 0.797 75 S HN 0.508 nan 8.310 nan 0.000 0.504 76 K N 0.680 121.150 120.400 0.116 0.000 2.098 76 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 76 K C 1.505 178.135 176.600 0.051 0.000 1.051 76 K CA 1.367 57.710 56.287 0.093 0.000 0.957 76 K CB 0.052 32.608 32.500 0.093 0.000 0.738 76 K HN 0.208 nan 8.250 nan 0.000 0.447 77 T N -1.134 113.457 114.554 0.062 0.000 3.138 77 T HA 0.009 4.359 4.350 -0.000 0.000 0.245 77 T C 1.305 176.057 174.700 0.086 0.000 0.982 77 T CA 0.185 62.314 62.100 0.049 0.000 1.134 77 T CB -0.341 68.552 68.868 0.042 0.000 1.032 77 T HN 0.229 nan 8.240 nan 0.000 0.442 78 H N 1.576 120.661 119.070 0.024 0.000 2.268 78 H HA 0.146 4.702 4.556 0.000 0.000 0.304 78 H C 2.120 177.475 175.328 0.045 0.000 1.064 78 H CA 1.337 57.416 56.048 0.053 0.000 1.316 78 H CB -0.756 29.097 29.762 0.152 0.000 1.386 78 H HN 0.133 nan 8.280 nan 0.000 0.496 79 L N 0.984 122.254 121.223 0.077 0.000 2.012 79 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 79 L C -0.858 175.935 176.870 -0.128 0.000 1.073 79 L CA 1.775 56.570 54.840 -0.075 0.000 0.748 79 L CB -1.373 40.435 42.059 -0.419 0.000 0.891 79 L HN 0.220 nan 8.230 nan 0.000 0.431 80 P HA -0.091 nan 4.420 nan 0.000 0.216 80 P C 1.656 178.902 177.300 -0.090 0.000 1.150 80 P CA 1.746 64.785 63.100 -0.102 0.000 0.837 80 P CB -0.424 31.238 31.700 -0.064 0.000 0.786 81 G N -1.294 107.438 108.800 -0.114 0.000 2.440 81 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 81 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 81 G C 1.227 175.930 174.900 -0.329 0.000 1.154 81 G CA 0.734 45.708 45.100 -0.211 0.000 0.767 81 G HN 0.243 nan 8.290 nan 0.000 0.552 82 Y N 0.143 120.263 120.300 -0.301 0.000 2.314 82 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 82 Y C 2.995 178.800 175.900 -0.158 0.000 1.129 82 Y CA 0.653 58.569 58.100 -0.308 0.000 1.201 82 Y CB -0.196 37.929 38.460 -0.557 0.000 0.999 82 Y HN 0.051 nan 8.280 nan 0.000 0.541 83 V N 0.012 119.930 119.914 0.007 0.000 2.295 83 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 83 V C 1.968 178.046 176.094 -0.027 0.000 1.049 83 V CA 2.108 64.407 62.300 -0.002 0.000 1.024 83 V CB -0.509 31.306 31.823 -0.014 0.000 0.648 83 V HN 0.384 nan 8.190 nan 0.000 0.447 84 E N -0.360 119.807 120.200 -0.055 0.000 2.110 84 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 84 E C 1.984 178.540 176.600 -0.072 0.000 0.988 84 E CA 0.940 57.305 56.400 -0.057 0.000 0.804 84 E CB -0.047 29.612 29.700 -0.068 0.000 0.745 84 E HN 0.565 nan 8.360 nan 0.000 0.458 85 Q N -0.692 119.037 119.800 -0.118 0.000 2.246 85 Q HA 0.197 4.537 4.340 -0.000 0.000 0.202 85 Q C 1.542 177.476 176.000 -0.111 0.000 0.883 85 Q CA 0.136 55.861 55.803 -0.129 0.000 0.952 85 Q CB 1.026 29.637 28.738 -0.211 0.000 1.078 85 Q HN 0.180 nan 8.270 nan 0.000 0.493 86 A N 1.199 123.969 122.820 -0.083 0.000 1.908 86 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 86 A C 2.287 179.808 177.584 -0.106 0.000 1.181 86 A CA 1.781 53.739 52.037 -0.132 0.000 0.627 86 A CB -0.416 18.554 19.000 -0.050 0.000 0.818 86 A HN 0.385 nan 8.150 nan 0.000 0.445 87 A N -0.173 122.660 122.820 0.022 0.000 1.902 87 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 87 A C 2.521 180.135 177.584 0.050 0.000 1.181 87 A CA 2.260 54.349 52.037 0.087 0.000 0.623 87 A CB -1.044 17.989 19.000 0.056 0.000 0.818 87 A HN 1.083 nan 8.150 nan 0.000 0.443 88 A N -0.221 122.597 122.820 -0.004 0.000 1.898 88 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 88 A C 2.133 179.709 177.584 -0.015 0.000 1.181 88 A CA 1.499 53.529 52.037 -0.012 0.000 0.620 88 A CB -0.580 18.397 19.000 -0.038 0.000 0.819 88 A HN 0.495 nan 8.150 nan 0.000 0.442 89 I N -1.196 119.339 120.570 -0.058 0.000 2.202 89 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 89 I C 2.367 178.474 176.117 -0.018 0.000 1.091 89 I CA 1.617 62.880 61.300 -0.062 0.000 1.368 89 I CB -0.600 37.339 38.000 -0.101 0.000 1.058 89 I HN 0.448 nan 8.210 nan 0.000 0.410 90 H N 0.125 119.220 119.070 0.043 0.000 2.387 90 H HA -0.119 4.437 4.556 0.000 0.000 0.299 90 H C 2.347 177.691 175.328 0.028 0.000 1.099 90 H CA 0.966 57.037 56.048 0.039 0.000 1.315 90 H CB -0.308 29.474 29.762 0.034 0.000 1.380 90 H HN 0.398 nan 8.280 nan 0.000 0.513 91 G N 0.754 109.632 108.800 0.131 0.000 2.498 91 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 91 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 91 G C 1.343 176.276 174.900 0.055 0.000 1.119 91 G CA 0.477 45.623 45.100 0.075 0.000 0.766 91 G HN 0.211 nan 8.290 nan 0.000 0.552 92 K N 0.238 120.670 120.400 0.054 0.000 2.437 92 K HA 0.206 4.526 4.320 -0.000 0.000 0.198 92 K C 1.473 178.104 176.600 0.052 0.000 1.024 92 K CA 0.432 56.743 56.287 0.041 0.000 1.148 92 K CB 0.312 32.830 32.500 0.029 0.000 0.860 92 K HN 0.357 nan 8.250 nan 0.000 0.515 93 G N 0.620 109.463 108.800 0.072 0.000 2.159 93 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 93 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 93 G C 0.053 175.012 174.900 0.099 0.000 0.986 93 G CA -0.086 45.058 45.100 0.073 0.000 0.651 93 G HN 0.114 nan 8.290 nan 0.000 0.523 94 V N 1.628 121.621 119.914 0.131 0.000 2.508 94 V HA 0.244 4.364 4.120 -0.000 0.000 0.281 94 V C 1.214 177.469 176.094 0.268 0.000 1.041 94 V CA 0.428 62.832 62.300 0.173 0.000 1.016 94 V CB 1.394 33.300 31.823 0.139 0.000 0.984 94 V HN 0.303 nan 8.190 nan 0.000 0.478 95 D N 3.800 124.329 120.400 0.214 0.000 2.162 95 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 95 D C 0.389 176.818 176.300 0.215 0.000 0.964 95 D CA 1.318 55.416 54.000 0.164 0.000 0.847 95 D CB 0.681 41.547 40.800 0.109 0.000 0.988 95 D HN 0.399 nan 8.370 nan 0.000 0.480 96 I N 1.247 121.980 120.570 0.272 0.000 2.499 96 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 96 I C -0.703 175.600 176.117 0.310 0.000 1.048 96 I CA -0.552 60.901 61.300 0.256 0.000 1.062 96 I CB 2.764 40.820 38.000 0.093 0.000 1.238 96 I HN -0.290 nan 8.210 nan 0.000 0.426 97 I N 5.520 126.236 120.570 0.243 0.000 2.378 97 I HA 0.724 4.894 4.170 -0.000 0.000 0.291 97 I C -0.034 176.157 176.117 0.123 0.000 0.992 97 I CA -0.444 60.965 61.300 0.181 0.000 1.154 97 I CB 1.769 39.836 38.000 0.111 0.000 1.315 97 I HN 0.586 nan 8.210 nan 0.000 0.448 98 A N 5.130 127.998 122.820 0.081 0.000 2.414 98 A HA 0.648 4.968 4.320 -0.000 0.000 0.306 98 A C -1.191 176.130 177.584 -0.438 0.000 1.054 98 A CA -0.498 51.482 52.037 -0.094 0.000 0.724 98 A CB 1.774 20.760 19.000 -0.023 0.000 1.267 98 A HN 0.825 nan 8.150 nan 0.000 0.418 99 C N 3.513 122.435 119.300 -0.631 0.000 2.351 99 C HA 0.834 5.294 4.460 -0.000 0.000 0.326 99 C C -0.253 174.424 174.990 -0.522 0.000 1.272 99 C CA -0.446 57.925 59.018 -1.077 0.000 1.650 99 C CB 0.147 27.280 27.740 -1.011 0.000 2.257 99 C HN 0.941 nan 8.230 nan 0.000 0.505 100 M N 5.589 124.913 119.600 -0.460 0.000 2.436 100 M HA 0.793 5.273 4.480 -0.000 0.000 0.331 100 M C -0.409 175.813 176.300 -0.129 0.000 1.135 100 M CA 0.043 55.212 55.300 -0.217 0.000 0.987 100 M CB 1.579 34.101 32.600 -0.131 0.000 1.687 100 M HN 0.944 nan 8.290 nan 0.000 0.445 101 A N 3.346 126.139 122.820 -0.045 0.000 2.594 101 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 101 A C -1.470 176.127 177.584 0.020 0.000 1.071 101 A CA -0.796 51.229 52.037 -0.020 0.000 0.685 101 A CB 1.396 20.366 19.000 -0.050 0.000 1.285 101 A HN 0.606 nan 8.150 nan 0.000 0.405 102 V N 3.739 123.670 119.914 0.029 0.000 2.149 102 V HA 0.227 4.347 4.120 -0.000 0.000 0.245 102 V C -0.036 176.071 176.094 0.023 0.000 1.349 102 V CA 0.087 62.414 62.300 0.045 0.000 1.289 102 V CB -1.589 30.266 31.823 0.055 0.000 1.401 102 V HN 0.686 nan 8.190 nan 0.000 0.501 103 N N 1.832 120.549 118.700 0.028 0.000 2.494 103 N HA 0.293 5.033 4.740 -0.000 0.000 0.270 103 N C -1.033 174.499 175.510 0.038 0.000 1.285 103 N CA -0.663 52.405 53.050 0.029 0.000 0.812 103 N CB 2.808 41.308 38.487 0.022 0.000 1.557 103 N HN 0.646 nan 8.380 nan 0.000 0.487 104 D N -0.997 119.427 120.400 0.041 0.000 2.360 104 D HA 0.181 4.821 4.640 -0.000 0.000 0.242 104 D C 0.734 177.022 176.300 -0.021 0.000 1.184 104 D CA -0.218 53.786 54.000 0.007 0.000 0.930 104 D CB 0.664 41.497 40.800 0.055 0.000 1.161 104 D HN 0.164 nan 8.370 nan 0.000 0.447 105 S N -0.255 115.337 115.700 -0.181 0.000 2.382 105 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 105 S C 1.425 175.908 174.600 -0.195 0.000 1.027 105 S CA 0.693 58.753 58.200 -0.234 0.000 0.991 105 S CB -0.525 62.411 63.200 -0.440 0.000 0.823 105 S HN 0.461 nan 8.310 nan 0.000 0.469 106 F N 1.081 121.059 119.950 0.046 0.000 2.113 106 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 106 F C 2.387 178.256 175.800 0.115 0.000 1.103 106 F CA 0.465 58.502 58.000 0.063 0.000 1.248 106 F CB -1.200 37.821 39.000 0.035 0.000 0.999 106 F HN 0.004 nan 8.300 nan 0.000 0.475 107 V N -0.380 119.716 119.914 0.302 0.000 2.343 107 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 107 V C 2.368 178.664 176.094 0.335 0.000 1.051 107 V CA 1.892 64.381 62.300 0.315 0.000 1.036 107 V CB -0.615 31.351 31.823 0.237 0.000 0.654 107 V HN 0.293 nan 8.190 nan 0.000 0.451 108 M N 0.700 120.430 119.600 0.216 0.000 2.117 108 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 108 M C 1.754 178.181 176.300 0.212 0.000 1.065 108 M CA 1.994 57.423 55.300 0.215 0.000 1.114 108 M CB -0.801 31.870 32.600 0.119 0.000 1.361 108 M HN 0.389 nan 8.290 nan 0.000 0.408 109 D N -0.452 120.042 120.400 0.156 0.000 2.097 109 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 109 D C 1.860 178.259 176.300 0.165 0.000 0.989 109 D CA 1.771 55.845 54.000 0.123 0.000 0.827 109 D CB -0.156 40.706 40.800 0.103 0.000 0.966 109 D HN 0.410 nan 8.370 nan 0.000 0.456 110 A N -0.419 122.554 122.820 0.254 0.000 1.940 110 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 110 A C 2.142 179.928 177.584 0.336 0.000 1.176 110 A CA 1.562 53.786 52.037 0.312 0.000 0.631 110 A CB -1.386 17.857 19.000 0.404 0.000 0.814 110 A HN 0.563 nan 8.150 nan 0.000 0.446 111 W N 0.739 122.066 121.300 0.046 0.000 2.381 111 W HA -0.002 4.658 4.660 0.000 0.000 0.301 111 W C 2.249 178.707 176.519 -0.101 0.000 1.205 111 W CA 1.482 58.615 57.345 -0.353 0.000 1.285 111 W CB -0.735 28.374 29.460 -0.585 0.000 1.133 111 W HN 0.242 nan 8.180 nan 0.000 0.521 112 G N 0.419 109.168 108.800 -0.084 0.000 2.418 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 112 G C 1.530 176.356 174.900 -0.124 0.000 1.158 112 G CA 1.169 46.157 45.100 -0.187 0.000 0.771 112 G HN 0.308 nan 8.290 nan 0.000 0.545 113 K N 0.606 120.980 120.400 -0.042 0.000 2.148 113 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 113 K C 2.857 179.411 176.600 -0.076 0.000 1.050 113 K CA 0.819 57.089 56.287 -0.029 0.000 0.942 113 K CB -0.169 32.346 32.500 0.025 0.000 0.724 113 K HN 0.260 nan 8.250 nan 0.000 0.446 114 A N 1.057 123.807 122.820 -0.116 0.000 2.019 114 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 114 A C 1.211 178.462 177.584 -0.555 0.000 1.164 114 A CA 1.281 53.163 52.037 -0.259 0.000 0.644 114 A CB -0.370 18.506 19.000 -0.207 0.000 0.805 114 A HN 0.312 nan 8.150 nan 0.000 0.449 115 H N -1.574 117.378 119.070 -0.197 0.000 2.528 115 H HA 0.301 4.857 4.556 0.000 0.000 0.282 115 H C 1.304 176.545 175.328 -0.146 0.000 1.097 115 H CA 0.220 56.148 56.048 -0.201 0.000 1.121 115 H CB -0.143 29.404 29.762 -0.360 0.000 1.590 115 H HN 0.569 nan 8.280 nan 0.000 0.553 116 G N 1.589 110.355 108.800 -0.058 0.000 2.323 116 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.292 116 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.292 116 G C 1.378 176.261 174.900 -0.028 0.000 1.040 116 G CA 0.560 45.640 45.100 -0.034 0.000 0.942 116 G HN 0.558 nan 8.290 nan 0.000 0.506 117 A N -0.091 122.699 122.820 -0.050 0.000 2.019 117 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 117 A C 1.401 178.976 177.584 -0.015 0.000 1.164 117 A CA 1.412 53.423 52.037 -0.044 0.000 0.644 117 A CB -0.293 18.655 19.000 -0.087 0.000 0.805 117 A HN 1.373 nan 8.150 nan 0.000 0.449 118 D N 0.497 120.888 120.400 -0.015 0.000 5.247 118 D HA -0.119 4.521 4.640 -0.000 0.000 0.184 118 D C 0.135 176.440 176.300 0.009 0.000 1.197 118 D CA 1.442 55.439 54.000 -0.004 0.000 0.747 118 D CB -0.263 40.534 40.800 -0.004 0.000 1.304 118 D HN 0.373 nan 8.370 nan 0.000 0.732 119 D N 1.680 122.085 120.400 0.009 0.000 2.758 119 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 119 D C 0.948 177.288 176.300 0.067 0.000 1.036 119 D CA 1.757 55.769 54.000 0.020 0.000 1.030 119 D CB -0.672 40.133 40.800 0.009 0.000 1.109 119 D HN 0.647 nan 8.370 nan 0.000 0.430 120 K N -0.449 119.998 120.400 0.078 0.000 2.172 120 K HA 0.234 4.554 4.320 -0.000 0.000 0.203 120 K C 0.579 177.256 176.600 0.128 0.000 1.040 120 K CA 0.680 57.051 56.287 0.139 0.000 0.974 120 K CB 0.946 33.498 32.500 0.087 0.000 0.857 120 K HN -0.060 nan 8.250 nan 0.000 0.464 121 V N 2.732 122.686 119.914 0.067 0.000 2.444 121 V HA 0.196 4.316 4.120 -0.000 0.000 0.294 121 V C -0.762 175.326 176.094 -0.011 0.000 1.022 121 V CA -0.904 61.428 62.300 0.054 0.000 0.850 121 V CB 1.464 33.333 31.823 0.076 0.000 0.992 121 V HN 0.192 nan 8.190 nan 0.000 0.426 122 Q N 4.711 124.494 119.800 -0.028 0.000 2.304 122 Q HA 0.448 4.788 4.340 -0.000 0.000 0.260 122 Q C -0.729 175.200 176.000 -0.117 0.000 0.965 122 Q CA -0.174 55.587 55.803 -0.071 0.000 0.898 122 Q CB 1.237 29.920 28.738 -0.092 0.000 1.196 122 Q HN 0.531 nan 8.270 nan 0.000 0.402 123 M N 4.052 123.591 119.600 -0.101 0.000 2.149 123 M HA 0.424 4.904 4.480 -0.000 0.000 0.342 123 M C -0.774 175.473 176.300 -0.088 0.000 1.068 123 M CA -0.294 54.944 55.300 -0.102 0.000 0.991 123 M CB 0.583 33.153 32.600 -0.050 0.000 1.596 123 M HN 0.468 nan 8.290 nan 0.000 0.439 124 L N 2.611 123.766 121.223 -0.114 0.000 2.356 124 L HA 0.756 5.096 4.340 -0.000 0.000 0.277 124 L C 0.003 176.837 176.870 -0.060 0.000 0.996 124 L CA -0.825 53.947 54.840 -0.114 0.000 0.822 124 L CB 1.981 43.924 42.059 -0.194 0.000 1.256 124 L HN 0.795 nan 8.230 nan 0.000 0.413 125 A N 1.373 124.194 122.820 0.001 0.000 2.276 125 A HA 0.462 4.782 4.320 -0.000 0.000 0.316 125 A C -0.584 177.068 177.584 0.113 0.000 1.229 125 A CA -0.325 51.748 52.037 0.060 0.000 0.851 125 A CB 0.678 19.725 19.000 0.079 0.000 1.165 125 A HN 0.705 nan 8.150 nan 0.000 0.513 126 D N 3.253 123.713 120.400 0.100 0.000 2.683 126 D HA 0.388 5.028 4.640 -0.000 0.000 0.309 126 D C -1.950 174.432 176.300 0.137 0.000 1.238 126 D CA -1.720 52.365 54.000 0.141 0.000 0.936 126 D CB 0.877 41.767 40.800 0.151 0.000 1.001 126 D HN 0.178 nan 8.370 nan 0.000 0.505 127 P HA 0.027 nan 4.420 nan 0.000 0.216 127 P C 1.338 178.678 177.300 0.067 0.000 1.153 127 P CA 0.829 63.972 63.100 0.072 0.000 0.848 127 P CB 0.321 32.027 31.700 0.010 0.000 0.787 128 G N -1.780 107.072 108.800 0.087 0.000 2.985 128 G HA2 0.265 4.225 3.960 -0.000 0.000 0.209 128 G HA3 0.265 4.225 3.960 -0.000 0.000 0.209 128 G C 1.037 175.986 174.900 0.082 0.000 1.165 128 G CA 0.336 45.481 45.100 0.074 0.000 0.776 128 G HN 0.417 nan 8.290 nan 0.000 0.541 129 G N -0.621 108.241 108.800 0.104 0.000 2.153 129 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.252 129 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.252 129 G C 1.302 176.267 174.900 0.109 0.000 0.994 129 G CA 1.006 46.170 45.100 0.106 0.000 0.698 129 G HN 1.086 nan 8.290 nan 0.000 0.521 130 A N -0.297 122.599 122.820 0.128 0.000 1.877 130 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 130 A C 1.982 179.641 177.584 0.125 0.000 1.186 130 A CA 2.181 54.285 52.037 0.112 0.000 0.620 130 A CB -0.441 18.633 19.000 0.123 0.000 0.822 130 A HN 1.259 nan 8.150 nan 0.000 0.443 131 F N 1.303 121.277 119.950 0.039 0.000 2.113 131 F HA -0.124 4.403 4.527 0.000 0.000 0.297 131 F C 2.474 178.303 175.800 0.049 0.000 1.103 131 F CA 2.260 60.282 58.000 0.037 0.000 1.248 131 F CB -0.721 38.301 39.000 0.038 0.000 0.999 131 F HN 0.204 nan 8.300 nan 0.000 0.475 132 T N 0.759 115.384 114.554 0.118 0.000 2.699 132 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 132 T C 2.031 176.688 174.700 -0.072 0.000 1.036 132 T CA 1.883 64.005 62.100 0.036 0.000 1.147 132 T CB -0.380 68.574 68.868 0.144 0.000 0.862 132 T HN 0.259 nan 8.240 nan 0.000 0.446 133 K N 0.995 121.373 120.400 -0.037 0.000 2.026 133 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 133 K C 2.496 179.030 176.600 -0.109 0.000 1.048 133 K CA 1.272 57.528 56.287 -0.051 0.000 0.929 133 K CB -0.339 32.152 32.500 -0.014 0.000 0.713 133 K HN 0.288 nan 8.250 nan 0.000 0.439 134 A N 0.728 123.460 122.820 -0.147 0.000 2.070 134 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 134 A C 1.817 179.238 177.584 -0.271 0.000 1.159 134 A CA 1.608 53.537 52.037 -0.179 0.000 0.656 134 A CB -0.371 18.540 19.000 -0.149 0.000 0.800 134 A HN 0.312 nan 8.150 nan 0.000 0.453 135 V N -3.948 115.730 119.914 -0.392 0.000 3.376 135 V HA 0.269 4.389 4.120 -0.000 0.000 0.313 135 V C 0.343 176.284 176.094 -0.254 0.000 1.393 135 V CA 0.569 62.641 62.300 -0.380 0.000 1.125 135 V CB -0.663 30.815 31.823 -0.576 0.000 1.037 135 V HN 0.422 nan 8.190 nan 0.000 0.440 136 D N 0.962 121.256 120.400 -0.176 0.000 2.692 136 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 136 D C 0.578 176.819 176.300 -0.099 0.000 1.172 136 D CA 0.995 54.928 54.000 -0.112 0.000 0.636 136 D CB -0.639 40.105 40.800 -0.093 0.000 1.028 136 D HN 0.439 nan 8.370 nan 0.000 0.419 137 M N 0.274 119.822 119.600 -0.087 0.000 2.673 137 M HA 0.166 4.646 4.480 -0.000 0.000 0.334 137 M C 0.223 176.561 176.300 0.064 0.000 1.211 137 M CA -0.063 55.228 55.300 -0.014 0.000 0.962 137 M CB 0.110 32.707 32.600 -0.004 0.000 1.343 137 M HN 0.078 nan 8.290 nan 0.000 0.511 138 E N 1.228 121.444 120.200 0.027 0.000 2.373 138 E HA 0.264 4.614 4.350 -0.000 0.000 0.267 138 E C -0.960 175.665 176.600 0.041 0.000 1.032 138 E CA -0.019 56.404 56.400 0.039 0.000 0.889 138 E CB 1.232 30.944 29.700 0.019 0.000 0.984 138 E HN 0.028 nan 8.360 nan 0.000 0.425 139 L N 3.332 124.582 121.223 0.046 0.000 2.406 139 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 139 L C -1.118 175.769 176.870 0.029 0.000 0.980 139 L CA -0.533 54.329 54.840 0.037 0.000 0.831 139 L CB 1.787 43.874 42.059 0.046 0.000 1.253 139 L HN 0.341 nan 8.230 nan 0.000 0.406 140 D N 5.125 125.538 120.400 0.021 0.000 2.435 140 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 140 D C 0.205 176.514 176.300 0.016 0.000 1.215 140 D CA 0.222 54.232 54.000 0.017 0.000 0.947 140 D CB 0.346 41.154 40.800 0.013 0.000 1.048 140 D HN 0.569 nan 8.370 nan 0.000 0.512 141 L N 2.638 123.871 121.223 0.016 0.000 2.984 141 L HA 0.118 4.458 4.340 -0.000 0.000 0.246 141 L C 1.932 178.808 176.870 0.010 0.000 1.268 141 L CA -0.258 54.590 54.840 0.013 0.000 1.054 141 L CB 0.131 42.197 42.059 0.012 0.000 1.393 141 L HN 0.164 nan 8.230 nan 0.000 0.532 142 S N 1.079 116.785 115.700 0.010 0.000 2.383 142 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 142 S C 2.190 176.794 174.600 0.006 0.000 1.030 142 S CA 1.687 59.892 58.200 0.008 0.000 1.002 142 S CB 0.028 63.233 63.200 0.009 0.000 0.829 142 S HN 0.623 nan 8.310 nan 0.000 0.467 143 A N 0.202 123.025 122.820 0.006 0.000 2.119 143 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 143 A C 2.033 179.620 177.584 0.005 0.000 1.153 143 A CA 0.918 52.958 52.037 0.005 0.000 0.692 143 A CB -0.183 18.820 19.000 0.005 0.000 0.799 143 A HN 0.371 nan 8.150 nan 0.000 0.458 144 V N -1.051 118.866 119.914 0.005 0.000 2.721 144 V HA 0.069 4.189 4.120 -0.000 0.000 0.236 144 V C 1.958 178.054 176.094 0.002 0.000 1.116 144 V CA 0.934 63.237 62.300 0.004 0.000 1.148 144 V CB -0.462 31.365 31.823 0.006 0.000 0.886 144 V HN 0.461 nan 8.190 nan 0.000 0.490 145 L N 0.432 121.656 121.223 0.002 0.000 2.592 145 L HA 0.424 4.764 4.340 -0.000 0.000 0.227 145 L C 1.732 178.602 176.870 0.001 0.000 1.127 145 L CA 0.934 55.774 54.840 -0.001 0.000 0.884 145 L CB 0.018 42.075 42.059 -0.003 0.000 1.065 145 L HN 0.623 nan 8.230 nan 0.000 0.457 146 G N 0.787 109.589 108.800 0.003 0.000 2.258 146 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.233 146 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.233 146 G C 0.095 174.999 174.900 0.007 0.000 1.006 146 G CA 0.266 45.369 45.100 0.004 0.000 0.620 146 G HN 0.495 nan 8.290 nan 0.000 0.511 147 N N -0.885 117.820 118.700 0.009 0.000 2.934 147 N HA 0.530 5.270 4.740 -0.000 0.000 0.253 147 N C -0.516 175.004 175.510 0.016 0.000 1.466 147 N CA -0.226 52.831 53.050 0.013 0.000 0.858 147 N CB 1.181 39.677 38.487 0.015 0.000 1.459 147 N HN 0.400 nan 8.380 nan 0.000 0.532 148 V N 1.188 121.114 119.914 0.019 0.000 2.655 148 V HA 0.196 4.316 4.120 -0.000 0.000 0.300 148 V C 0.737 176.849 176.094 0.030 0.000 1.044 148 V CA 0.115 62.429 62.300 0.024 0.000 1.095 148 V CB -0.123 31.714 31.823 0.024 0.000 0.952 148 V HN 0.562 nan 8.190 nan 0.000 0.485 149 R N 2.208 122.727 120.500 0.033 0.000 3.228 149 R HA 0.603 4.943 4.340 -0.000 0.000 0.229 149 R C -0.343 175.992 176.300 0.059 0.000 1.583 149 R CA -0.791 55.332 56.100 0.038 0.000 1.035 149 R CB 1.069 31.383 30.300 0.023 0.000 1.696 149 R HN 0.601 nan 8.270 nan 0.000 0.523 150 S N 0.260 116.002 115.700 0.069 0.000 2.475 150 S HA 0.353 4.823 4.470 -0.000 0.000 0.298 150 S C -0.525 174.142 174.600 0.112 0.000 1.119 150 S CA -0.610 57.659 58.200 0.116 0.000 1.085 150 S CB 0.670 63.951 63.200 0.136 0.000 1.028 150 S HN 0.257 nan 8.310 nan 0.000 0.489 151 K N 2.062 122.559 120.400 0.162 0.000 2.397 151 K HA 0.073 4.393 4.320 -0.000 0.000 0.265 151 K C 0.349 177.056 176.600 0.178 0.000 0.982 151 K CA -0.088 56.299 56.287 0.167 0.000 0.931 151 K CB 0.326 32.943 32.500 0.196 0.000 0.943 151 K HN 0.523 nan 8.250 nan 0.000 0.501 152 R N 2.463 123.039 120.500 0.127 0.000 2.316 152 R HA 0.095 4.435 4.340 -0.000 0.000 0.314 152 R C -1.154 175.255 176.300 0.182 0.000 1.069 152 R CA 0.002 56.160 56.100 0.096 0.000 0.959 152 R CB 0.165 30.490 30.300 0.042 0.000 0.987 152 R HN 0.569 nan 8.270 nan 0.000 0.446 153 Y N -0.247 120.176 120.300 0.205 0.000 2.670 153 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 153 Y C -1.447 174.604 175.900 0.251 0.000 1.185 153 Y CA -1.305 56.899 58.100 0.173 0.000 1.053 153 Y CB 1.132 39.658 38.460 0.110 0.000 1.298 153 Y HN 0.483 nan 8.280 nan 0.000 0.459 154 S N 1.585 117.557 115.700 0.454 0.000 2.548 154 S HA 0.882 5.352 4.470 -0.000 0.000 0.286 154 S C -1.616 173.190 174.600 0.343 0.000 1.098 154 S CA -0.827 57.605 58.200 0.386 0.000 0.930 154 S CB 1.727 65.116 63.200 0.315 0.000 1.070 154 S HN 0.828 nan 8.310 nan 0.000 0.480 155 L N 1.729 123.112 121.223 0.266 0.000 2.354 155 L HA 0.713 5.053 4.340 -0.000 0.000 0.269 155 L C -0.896 176.004 176.870 0.049 0.000 1.005 155 L CA -1.239 53.679 54.840 0.128 0.000 0.819 155 L CB 2.132 44.246 42.059 0.091 0.000 1.311 155 L HN 0.509 nan 8.230 nan 0.000 0.423 156 V N 3.043 122.963 119.914 0.010 0.000 2.472 156 V HA 0.515 4.635 4.120 -0.000 0.000 0.290 156 V C -0.125 175.915 176.094 -0.090 0.000 1.037 156 V CA -0.319 61.965 62.300 -0.026 0.000 0.908 156 V CB 1.946 33.771 31.823 0.004 0.000 0.985 156 V HN 0.477 nan 8.190 nan 0.000 0.454 157 I N 3.621 124.098 120.570 -0.156 0.000 2.582 157 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 157 I C -0.527 175.524 176.117 -0.110 0.000 1.066 157 I CA -0.399 60.773 61.300 -0.214 0.000 1.053 157 I CB 2.326 39.995 38.000 -0.553 0.000 1.241 157 I HN 0.597 nan 8.210 nan 0.000 0.421 158 E N 4.385 124.553 120.200 -0.054 0.000 2.244 158 E HA 0.224 4.574 4.350 -0.000 0.000 0.260 158 E C -1.122 175.491 176.600 0.021 0.000 0.884 158 E CA -0.552 55.849 56.400 0.001 0.000 0.777 158 E CB 1.562 31.266 29.700 0.006 0.000 1.197 158 E HN 0.607 nan 8.360 nan 0.000 0.416 159 D N 2.546 122.981 120.400 0.058 0.000 2.723 159 D HA -0.215 4.425 4.640 -0.000 0.000 0.236 159 D C 0.824 177.166 176.300 0.069 0.000 1.138 159 D CA 1.907 55.947 54.000 0.067 0.000 0.676 159 D CB -1.126 39.700 40.800 0.042 0.000 1.069 159 D HN 0.952 nan 8.370 nan 0.000 0.430 160 G N -2.292 106.564 108.800 0.095 0.000 2.234 160 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 160 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 160 G C 0.414 175.333 174.900 0.032 0.000 0.987 160 G CA 0.369 45.523 45.100 0.091 0.000 0.625 160 G HN 0.999 nan 8.290 nan 0.000 0.532 161 V N 1.435 121.352 119.914 0.006 0.000 2.439 161 V HA 0.552 4.672 4.120 -0.000 0.000 0.282 161 V C 0.987 177.058 176.094 -0.038 0.000 1.039 161 V CA -0.792 61.503 62.300 -0.009 0.000 0.913 161 V CB 1.858 33.678 31.823 -0.004 0.000 0.983 161 V HN 0.215 nan 8.190 nan 0.000 0.460 162 V N 5.063 124.953 119.914 -0.040 0.000 2.439 162 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 162 V C 1.410 177.480 176.094 -0.040 0.000 1.040 162 V CA 0.862 63.130 62.300 -0.054 0.000 1.002 162 V CB 1.099 32.890 31.823 -0.054 0.000 1.000 162 V HN 1.148 nan 8.190 nan 0.000 0.477 163 T N 1.555 116.086 114.554 -0.038 0.000 3.040 163 T HA 0.332 4.682 4.350 -0.000 0.000 0.250 163 T C 0.389 175.081 174.700 -0.015 0.000 1.058 163 T CA -0.043 62.044 62.100 -0.022 0.000 0.988 163 T CB 0.250 69.108 68.868 -0.016 0.000 0.993 163 T HN 0.508 nan 8.240 nan 0.000 0.519 164 K N 0.447 120.838 120.400 -0.014 0.000 2.572 164 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 164 K C -2.128 174.477 176.600 0.007 0.000 0.932 164 K CA -0.722 55.566 56.287 -0.000 0.000 0.838 164 K CB 3.110 35.618 32.500 0.012 0.000 1.366 164 K HN -0.050 nan 8.250 nan 0.000 0.425 165 V N 2.191 122.111 119.914 0.009 0.000 2.482 165 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 165 V C -1.136 174.983 176.094 0.042 0.000 1.026 165 V CA -1.007 61.301 62.300 0.013 0.000 0.856 165 V CB 1.609 33.411 31.823 -0.035 0.000 1.001 165 V HN 0.725 nan 8.190 nan 0.000 0.424 166 N N 2.897 121.654 118.700 0.094 0.000 2.518 166 N HA 0.619 5.359 4.740 -0.000 0.000 0.254 166 N C -0.742 174.856 175.510 0.147 0.000 0.979 166 N CA -0.492 52.621 53.050 0.105 0.000 0.930 166 N CB 2.300 40.860 38.487 0.123 0.000 1.152 166 N HN 0.649 nan 8.380 nan 0.000 0.505 167 V N -0.557 119.419 119.914 0.103 0.000 2.495 167 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 167 V C 0.030 176.177 176.094 0.087 0.000 1.031 167 V CA -0.969 61.409 62.300 0.129 0.000 0.871 167 V CB 1.719 33.591 31.823 0.082 0.000 0.988 167 V HN 0.419 nan 8.190 nan 0.000 0.432 168 E N 5.276 125.531 120.200 0.092 0.000 2.480 168 E HA 0.117 4.467 4.350 -0.000 0.000 0.258 168 E C -1.724 174.901 176.600 0.041 0.000 0.984 168 E CA -1.419 55.010 56.400 0.048 0.000 0.930 168 E CB 1.343 31.062 29.700 0.032 0.000 0.936 168 E HN 0.596 nan 8.360 nan 0.000 0.466 169 P HA -0.182 nan 4.420 nan 0.000 0.216 169 P C 0.660 177.972 177.300 0.019 0.000 1.153 169 P CA 1.408 64.520 63.100 0.020 0.000 0.858 169 P CB 0.231 31.939 31.700 0.012 0.000 0.789 170 D N -2.495 117.916 120.400 0.018 0.000 2.340 170 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 170 D C 1.406 177.721 176.300 0.026 0.000 1.081 170 D CA 0.422 54.433 54.000 0.018 0.000 0.842 170 D CB -0.897 39.911 40.800 0.012 0.000 0.934 170 D HN 0.219 nan 8.370 nan 0.000 0.511 171 G N 0.945 109.767 108.800 0.036 0.000 2.196 171 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.268 171 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.268 171 G C 1.060 175.986 174.900 0.043 0.000 0.975 171 G CA 0.901 46.032 45.100 0.053 0.000 0.648 171 G HN 0.514 nan 8.290 nan 0.000 0.538 172 K N -0.380 120.034 120.400 0.024 0.000 2.502 172 K HA 0.357 4.677 4.320 -0.000 0.000 0.211 172 K C 1.620 178.217 176.600 -0.005 0.000 1.259 172 K CA 0.228 56.524 56.287 0.014 0.000 0.983 172 K CB 0.833 33.343 32.500 0.016 0.000 1.054 172 K HN 0.389 nan 8.250 nan 0.000 0.572 173 G N 1.012 109.806 108.800 -0.011 0.000 2.651 173 G HA2 0.339 4.299 3.960 -0.000 0.000 0.260 173 G HA3 0.339 4.299 3.960 -0.000 0.000 0.260 173 G C -0.429 174.435 174.900 -0.060 0.000 1.216 173 G CA -0.475 44.611 45.100 -0.023 0.000 0.913 173 G HN 0.075 nan 8.290 nan 0.000 0.535 174 L N 1.443 122.630 121.223 -0.059 0.000 2.502 174 L HA 0.343 4.683 4.340 -0.000 0.000 0.247 174 L C 1.014 177.842 176.870 -0.070 0.000 1.180 174 L CA -0.298 54.486 54.840 -0.093 0.000 0.956 174 L CB 0.818 42.838 42.059 -0.066 0.000 1.282 174 L HN 0.883 nan 8.230 nan 0.000 0.470 175 T N -4.078 110.435 114.554 -0.068 0.000 3.025 175 T HA -0.041 4.309 4.350 -0.000 0.000 0.142 175 T C 1.543 176.226 174.700 -0.028 0.000 0.865 175 T CA 0.628 62.706 62.100 -0.038 0.000 0.837 175 T CB -0.155 68.700 68.868 -0.021 0.000 1.934 175 T HN 0.386 nan 8.240 nan 0.000 0.331 176 C N 2.994 122.290 119.300 -0.007 0.000 2.500 176 C HA 0.350 4.810 4.460 -0.000 0.000 0.273 176 C C 2.750 177.769 174.990 0.048 0.000 1.428 176 C CA 0.630 59.658 59.018 0.017 0.000 1.766 176 C CB -1.821 25.935 27.740 0.027 0.000 1.817 176 C HN 0.758 nan 8.230 nan 0.000 0.543 177 S N 0.549 116.273 115.700 0.040 0.000 2.558 177 S HA 0.294 4.764 4.470 -0.000 0.000 0.217 177 S C 0.511 175.250 174.600 0.233 0.000 0.975 177 S CA -0.175 58.102 58.200 0.129 0.000 0.912 177 S CB -0.577 62.666 63.200 0.072 0.000 0.776 177 S HN 0.707 nan 8.310 nan 0.000 0.526 178 L N 1.063 122.327 121.223 0.069 0.000 2.464 178 L HA 0.378 4.718 4.340 -0.000 0.000 0.264 178 L C 1.907 178.682 176.870 -0.159 0.000 1.199 178 L CA -0.171 54.687 54.840 0.030 0.000 0.818 178 L CB 0.122 42.142 42.059 -0.065 0.000 1.102 178 L HN 0.234 nan 8.230 nan 0.000 0.473 179 A N 2.980 125.418 122.820 -0.638 0.000 1.908 179 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 179 A C -0.338 177.004 177.584 -0.403 0.000 1.181 179 A CA 1.516 52.952 52.037 -1.002 0.000 0.627 179 A CB -1.574 16.578 19.000 -1.413 0.000 0.818 179 A HN 0.723 nan 8.150 nan 0.000 0.445 180 P HA -0.128 nan 4.420 nan 0.000 0.218 180 P C 1.215 178.457 177.300 -0.097 0.000 1.149 180 P CA 1.385 64.391 63.100 -0.156 0.000 0.817 180 P CB -0.092 31.535 31.700 -0.120 0.000 0.785 181 N N -0.471 118.183 118.700 -0.076 0.000 2.106 181 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 181 N C 1.700 177.204 175.510 -0.010 0.000 1.029 181 N CA 1.021 54.053 53.050 -0.029 0.000 0.848 181 N CB -0.793 37.691 38.487 -0.005 0.000 1.007 181 N HN -0.067 nan 8.380 nan 0.000 0.423 182 I N 0.620 121.190 120.570 0.000 0.000 2.226 182 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 182 I C 2.176 178.297 176.117 0.007 0.000 1.100 182 I CA 0.802 62.126 61.300 0.039 0.000 1.374 182 I CB -0.580 37.496 38.000 0.126 0.000 1.057 182 I HN 0.310 nan 8.210 nan 0.000 0.413 183 L N 0.643 121.845 121.223 -0.036 0.000 2.012 183 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 183 L C 2.842 179.700 176.870 -0.021 0.000 1.073 183 L CA 2.204 57.022 54.840 -0.037 0.000 0.748 183 L CB -0.331 41.687 42.059 -0.070 0.000 0.891 183 L HN 0.365 nan 8.230 nan 0.000 0.431 184 S N -0.952 114.733 115.700 -0.024 0.000 2.383 184 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 184 S C 1.736 176.334 174.600 -0.004 0.000 1.030 184 S CA 1.307 59.498 58.200 -0.015 0.000 1.002 184 S CB -0.513 62.677 63.200 -0.017 0.000 0.829 184 S HN 0.527 nan 8.310 nan 0.000 0.467 185 Q N 0.949 120.751 119.800 0.002 0.000 2.084 185 Q HA 0.088 4.428 4.340 -0.000 0.000 0.202 185 Q C 2.283 178.289 176.000 0.011 0.000 0.978 185 Q CA 1.423 57.232 55.803 0.010 0.000 0.844 185 Q CB -0.491 28.259 28.738 0.019 0.000 0.898 185 Q HN 0.534 nan 8.270 nan 0.000 0.426 186 L N -0.391 120.839 121.223 0.012 0.000 2.201 186 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 186 L C 1.130 178.007 176.870 0.012 0.000 1.105 186 L CA 0.699 55.549 54.840 0.015 0.000 0.775 186 L CB -0.085 41.986 42.059 0.020 0.000 0.913 186 L HN 0.152 nan 8.230 nan 0.000 0.440 187 G N 0.000 108.803 108.800 0.006 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.103 45.100 0.005 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925