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 3hdf_1_B DATA FIRST_RESID 32 DATA SEQUENCE DGLEGVSYIP YKDIVGVWTV cHGHTGKDIM LGKTYTKAEc KALLNKDLAT DATA SEQUENCE VARQINPYIK VDIPETMRGA LYSFVYNVGA GNFRTSTLLR KINQGDIKGA DATA SEQUENCE cDQLRRWTYA GGKQWKGLMT RREIEREIcL WG 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.292 176.300 -0.014 0.000 2.045 32 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 32 D CB 0.000 40.806 40.800 0.009 0.000 0.688 33 G N 0.140 108.910 108.800 -0.051 0.000 2.559 33 G HA2 0.507 4.467 3.960 -0.000 0.000 0.235 33 G HA3 0.507 4.467 3.960 -0.000 0.000 0.235 33 G C 0.544 175.555 174.900 0.185 0.000 1.266 33 G CA -0.273 44.833 45.100 0.010 0.000 0.847 33 G HN 0.883 nan 8.290 nan 0.000 0.583 34 L N 0.686 122.099 121.223 0.316 0.000 2.426 34 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 34 L C 1.298 178.269 176.870 0.169 0.000 1.169 34 L CA -0.448 54.522 54.840 0.216 0.000 0.836 34 L CB 0.297 42.495 42.059 0.231 0.000 1.112 34 L HN 0.775 nan 8.230 nan 0.000 0.465 35 E N 1.755 122.025 120.200 0.118 0.000 2.480 35 E HA 0.350 4.700 4.350 -0.000 0.000 0.258 35 E C 1.151 177.792 176.600 0.069 0.000 0.984 35 E CA 0.338 56.789 56.400 0.085 0.000 0.930 35 E CB 0.140 29.882 29.700 0.069 0.000 0.936 35 E HN 0.945 nan 8.360 nan 0.000 0.466 36 G N 0.884 109.709 108.800 0.041 0.000 2.179 36 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 36 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 36 G C 0.437 175.315 174.900 -0.037 0.000 0.977 36 G CA 0.197 45.302 45.100 0.009 0.000 0.641 36 G HN 1.376 nan 8.290 nan 0.000 0.533 37 V N 1.468 121.338 119.914 -0.074 0.000 2.407 37 V HA 0.609 4.729 4.120 -0.000 0.000 0.278 37 V C 0.591 176.478 176.094 -0.344 0.000 1.037 37 V CA -0.217 61.915 62.300 -0.281 0.000 0.900 37 V CB 1.746 33.272 31.823 -0.496 0.000 0.983 37 V HN 0.302 nan 8.190 nan 0.000 0.459 38 S N 3.955 119.477 115.700 -0.296 0.000 2.452 38 S HA 0.382 4.852 4.470 -0.000 0.000 0.284 38 S C 0.163 174.609 174.600 -0.257 0.000 1.171 38 S CA -0.313 57.793 58.200 -0.156 0.000 1.064 38 S CB 0.343 63.535 63.200 -0.014 0.000 0.967 38 S HN 0.650 nan 8.310 nan 0.000 0.484 39 Y N 1.595 121.936 120.300 0.068 0.000 2.482 39 Y HA 0.360 4.910 4.550 0.000 0.000 0.270 39 Y C 0.494 176.510 175.900 0.193 0.000 1.152 39 Y CA 0.029 58.191 58.100 0.104 0.000 1.292 39 Y CB 0.045 38.564 38.460 0.099 0.000 1.070 39 Y HN 0.470 nan 8.280 nan 0.000 0.528 40 I N 1.189 121.926 120.570 0.278 0.000 2.474 40 I HA 0.331 4.501 4.170 -0.000 0.000 0.294 40 I C -2.501 173.790 176.117 0.291 0.000 1.005 40 I CA -2.567 58.901 61.300 0.280 0.000 1.113 40 I CB 1.926 40.060 38.000 0.224 0.000 1.289 40 I HN -0.258 nan 8.210 nan 0.000 0.436 41 P HA 0.090 nan 4.420 nan 0.000 0.269 41 P C -1.558 176.056 177.300 0.522 0.000 1.209 41 P CA 0.309 63.573 63.100 0.273 0.000 0.776 41 P CB 0.231 32.012 31.700 0.135 0.000 0.876 42 Y N -1.369 119.171 120.300 0.399 0.000 2.588 42 Y HA 0.598 5.148 4.550 -0.000 0.000 0.343 42 Y C -0.623 175.261 175.900 -0.027 0.000 1.065 42 Y CA -1.570 56.672 58.100 0.236 0.000 1.038 42 Y CB 1.377 39.886 38.460 0.081 0.000 1.297 42 Y HN 0.046 nan 8.280 nan 0.000 0.467 43 K N 2.863 123.045 120.400 -0.363 0.000 2.234 43 K HA 0.156 4.476 4.320 -0.000 0.000 0.282 43 K C -0.678 175.826 176.600 -0.159 0.000 1.039 43 K CA -0.646 55.304 56.287 -0.562 0.000 0.928 43 K CB 0.704 32.761 32.500 -0.739 0.000 1.039 43 K HN 0.835 nan 8.250 nan 0.000 0.470 44 D N 1.930 122.214 120.400 -0.193 0.000 2.440 44 D HA -0.051 4.589 4.640 -0.000 0.000 0.269 44 D C 1.031 177.298 176.300 -0.055 0.000 1.249 44 D CA -0.499 53.491 54.000 -0.016 0.000 1.055 44 D CB 0.431 41.205 40.800 -0.043 0.000 1.104 44 D HN 0.292 nan 8.370 nan 0.000 0.561 45 I N -0.230 120.324 120.570 -0.026 0.000 2.361 45 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 45 I C 1.679 177.759 176.117 -0.062 0.000 1.133 45 I CA 1.177 62.454 61.300 -0.039 0.000 1.413 45 I CB -0.149 37.836 38.000 -0.025 0.000 1.073 45 I HN 0.445 nan 8.210 nan 0.000 0.424 46 V N -1.764 118.105 119.914 -0.075 0.000 3.514 46 V HA 0.551 4.671 4.120 -0.000 0.000 0.301 46 V C 1.398 177.427 176.094 -0.108 0.000 1.346 46 V CA 0.323 62.575 62.300 -0.080 0.000 1.156 46 V CB -0.773 31.009 31.823 -0.069 0.000 1.029 46 V HN 0.530 nan 8.190 nan 0.000 0.428 47 G N -0.086 108.624 108.800 -0.150 0.000 2.157 47 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 47 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 47 G C 0.011 174.742 174.900 -0.282 0.000 0.979 47 G CA -0.009 44.964 45.100 -0.213 0.000 0.650 47 G HN 0.794 nan 8.290 nan 0.000 0.529 48 V N 0.592 120.362 119.914 -0.239 0.000 2.465 48 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 48 V C 0.705 176.642 176.094 -0.262 0.000 1.045 48 V CA -0.746 61.433 62.300 -0.201 0.000 0.938 48 V CB 0.799 32.542 31.823 -0.134 0.000 0.986 48 V HN 0.293 nan 8.190 nan 0.000 0.467 49 W N 3.389 124.596 121.300 -0.154 0.000 2.251 49 W HA 0.410 5.070 4.660 0.000 0.000 0.327 49 W C 0.565 176.907 176.519 -0.295 0.000 1.361 49 W CA 0.256 57.479 57.345 -0.203 0.000 1.234 49 W CB 0.654 30.043 29.460 -0.118 0.000 1.212 49 W HN 0.498 nan 8.180 nan 0.000 0.557 50 T N 2.546 116.973 114.554 -0.213 0.000 2.909 50 T HA 0.629 4.979 4.350 -0.000 0.000 0.299 50 T C -1.341 173.141 174.700 -0.364 0.000 1.073 50 T CA -0.719 61.151 62.100 -0.384 0.000 0.999 50 T CB 2.063 70.552 68.868 -0.632 0.000 1.098 50 T HN 0.274 nan 8.240 nan 0.000 0.477 51 V N 1.136 120.948 119.914 -0.171 0.000 3.242 51 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 51 V C -0.044 175.951 176.094 -0.166 0.000 1.352 51 V CA -0.282 61.932 62.300 -0.143 0.000 1.052 51 V CB 1.272 32.916 31.823 -0.297 0.000 1.101 51 V HN 1.325 nan 8.190 nan 0.000 0.446 52 c N 2.003 120.439 118.600 -0.275 0.000 0.168 52 c HA -0.218 4.352 4.570 -0.000 0.000 0.017 52 c C 0.847 174.729 174.090 -0.346 0.000 0.171 52 c CA 0.838 56.914 56.329 -0.422 0.000 0.499 52 c CB -1.718 40.591 42.510 -0.334 0.000 3.212 52 c HN 1.007 nan 8.230 nan 0.000 1.118 53 H N 2.343 121.395 119.070 -0.030 0.000 2.768 53 H HA 0.350 4.906 4.556 -0.000 0.000 0.219 53 H C 1.411 176.819 175.328 0.134 0.000 1.898 53 H CA 1.260 57.334 56.048 0.044 0.000 1.313 53 H CB -0.750 29.039 29.762 0.046 0.000 1.701 53 H HN 1.303 nan 8.280 nan 0.000 0.534 54 G N 1.459 110.340 108.800 0.134 0.000 2.168 54 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 54 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 54 G C 0.206 175.166 174.900 0.100 0.000 0.997 54 G CA 0.483 45.634 45.100 0.085 0.000 0.708 54 G HN 0.703 nan 8.290 nan 0.000 0.520 55 H N 1.309 120.397 119.070 0.030 0.000 2.886 55 H HA 0.519 5.075 4.556 0.000 0.000 0.329 55 H C 0.878 176.177 175.328 -0.049 0.000 1.044 55 H CA 1.247 57.300 56.048 0.009 0.000 1.456 55 H CB 0.627 30.358 29.762 -0.053 0.000 1.464 55 H HN 0.443 nan 8.280 nan 0.000 0.573 56 T N 2.029 116.188 114.554 -0.659 0.000 2.907 56 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 56 T C 0.009 174.347 174.700 -0.604 0.000 1.043 56 T CA -0.254 61.565 62.100 -0.470 0.000 1.003 56 T CB 1.914 70.637 68.868 -0.242 0.000 1.084 56 T HN 1.024 nan 8.240 nan 0.000 0.483 57 G N -0.573 108.072 108.800 -0.258 0.000 2.350 57 G HA2 0.455 4.415 3.960 -0.000 0.000 0.305 57 G HA3 0.455 4.415 3.960 -0.000 0.000 0.305 57 G C 0.071 174.973 174.900 0.003 0.000 1.479 57 G CA 0.052 45.082 45.100 -0.116 0.000 0.949 57 G HN 0.947 nan 8.290 nan 0.000 0.651 58 K N -0.611 119.801 120.400 0.021 0.000 2.555 58 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 58 K C 1.667 178.291 176.600 0.040 0.000 1.032 58 K CA 2.025 58.328 56.287 0.026 0.000 1.004 58 K CB -0.446 32.065 32.500 0.018 0.000 0.804 58 K HN 0.787 nan 8.250 nan 0.000 0.496 59 D N -0.695 119.757 120.400 0.086 0.000 2.349 59 D HA 0.027 4.667 4.640 -0.000 0.000 0.215 59 D C 0.501 176.870 176.300 0.115 0.000 1.016 59 D CA -0.280 53.779 54.000 0.098 0.000 0.870 59 D CB -0.425 40.447 40.800 0.121 0.000 0.917 59 D HN 0.522 nan 8.370 nan 0.000 0.524 60 I N 0.845 121.486 120.570 0.118 0.000 2.618 60 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 60 I C 0.543 176.684 176.117 0.040 0.000 1.146 60 I CA 0.113 61.487 61.300 0.123 0.000 1.425 60 I CB 0.556 38.593 38.000 0.061 0.000 1.383 60 I HN -0.257 nan 8.210 nan 0.000 0.562 61 M N 7.405 127.073 119.600 0.115 0.000 2.069 61 M HA 0.341 4.821 4.480 -0.000 0.000 0.349 61 M C -0.523 175.732 176.300 -0.074 0.000 1.194 61 M CA -0.419 54.868 55.300 -0.022 0.000 1.081 61 M CB 0.655 33.222 32.600 -0.055 0.000 1.500 61 M HN 0.368 nan 8.290 nan 0.000 0.438 62 L N 3.055 124.132 121.223 -0.243 0.000 2.540 62 L HA 0.124 4.464 4.340 -0.000 0.000 0.276 62 L C 1.340 178.099 176.870 -0.185 0.000 1.212 62 L CA 0.606 55.211 54.840 -0.390 0.000 0.893 62 L CB 0.019 41.717 42.059 -0.601 0.000 1.138 62 L HN 1.103 nan 8.230 nan 0.000 0.491 63 G N 2.185 110.923 108.800 -0.105 0.000 2.253 63 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 63 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 63 G C 0.441 175.346 174.900 0.009 0.000 0.998 63 G CA 0.331 45.419 45.100 -0.019 0.000 0.621 63 G HN 0.648 nan 8.290 nan 0.000 0.524 64 K N 1.528 121.925 120.400 -0.006 0.000 2.401 64 K HA 0.417 4.737 4.320 -0.000 0.000 0.278 64 K C -0.335 176.286 176.600 0.035 0.000 1.018 64 K CA 0.436 56.684 56.287 -0.065 0.000 0.981 64 K CB 0.225 32.574 32.500 -0.251 0.000 0.933 64 K HN 0.058 nan 8.250 nan 0.000 0.477 65 T N 4.793 119.348 114.554 0.003 0.000 2.727 65 T HA 0.161 4.511 4.350 -0.000 0.000 0.298 65 T C -0.814 173.926 174.700 0.067 0.000 0.942 65 T CA -0.222 61.939 62.100 0.103 0.000 0.997 65 T CB -0.188 68.718 68.868 0.063 0.000 0.917 65 T HN 0.318 nan 8.240 nan 0.000 0.487 66 Y N 2.545 122.918 120.300 0.122 0.000 2.336 66 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 66 Y C 1.741 177.722 175.900 0.135 0.000 1.211 66 Y CA -0.598 57.579 58.100 0.129 0.000 1.346 66 Y CB 0.541 39.093 38.460 0.154 0.000 1.271 66 Y HN 0.591 nan 8.280 nan 0.000 0.538 67 T N -1.044 113.623 114.554 0.188 0.000 2.874 67 T HA 0.250 4.600 4.350 -0.000 0.000 0.281 67 T C 0.969 175.776 174.700 0.179 0.000 0.994 67 T CA -0.874 61.274 62.100 0.080 0.000 1.015 67 T CB 1.068 69.954 68.868 0.030 0.000 1.028 67 T HN 0.681 nan 8.240 nan 0.000 0.523 68 K N 0.878 121.326 120.400 0.080 0.000 2.074 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 68 K C 2.614 179.322 176.600 0.180 0.000 1.048 68 K CA 1.467 57.874 56.287 0.200 0.000 0.926 68 K CB -0.719 31.843 32.500 0.104 0.000 0.713 68 K HN 0.731 nan 8.250 nan 0.000 0.444 69 A N 1.688 124.575 122.820 0.111 0.000 1.908 69 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 69 A C 1.924 179.572 177.584 0.106 0.000 1.181 69 A CA 1.670 53.761 52.037 0.090 0.000 0.627 69 A CB -0.389 18.643 19.000 0.054 0.000 0.818 69 A HN 0.336 nan 8.150 nan 0.000 0.445 70 E N -1.068 119.215 120.200 0.139 0.000 2.107 70 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 70 E C 2.014 178.717 176.600 0.171 0.000 0.982 70 E CA 1.056 57.558 56.400 0.171 0.000 0.809 70 E CB -0.327 29.522 29.700 0.247 0.000 0.756 70 E HN 0.669 nan 8.360 nan 0.000 0.459 71 c N 1.074 119.792 118.600 0.196 0.000 2.425 71 c HA -0.092 4.478 4.570 -0.000 0.000 0.277 71 c C 2.390 176.575 174.090 0.157 0.000 1.280 71 c CA 0.680 57.077 56.329 0.113 0.000 1.744 71 c CB -0.513 42.052 42.510 0.092 0.000 1.989 71 c HN 0.363 nan 8.230 nan 0.000 0.491 72 K N 0.860 121.358 120.400 0.163 0.000 2.103 72 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 72 K C 2.243 178.865 176.600 0.037 0.000 1.052 72 K CA 1.279 57.632 56.287 0.109 0.000 0.945 72 K CB -0.257 32.298 32.500 0.093 0.000 0.722 72 K HN 0.462 nan 8.250 nan 0.000 0.443 73 A N 1.491 124.331 122.820 0.033 0.000 1.902 73 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 73 A C 2.079 179.632 177.584 -0.053 0.000 1.181 73 A CA 1.267 53.302 52.037 -0.003 0.000 0.623 73 A CB -0.597 18.409 19.000 0.011 0.000 0.818 73 A HN 0.158 nan 8.150 nan 0.000 0.443 74 L N -1.227 119.943 121.223 -0.089 0.000 2.093 74 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 74 L C 2.538 179.323 176.870 -0.143 0.000 1.085 74 L CA 1.002 55.702 54.840 -0.234 0.000 0.755 74 L CB -0.445 41.353 42.059 -0.436 0.000 0.904 74 L HN 0.462 nan 8.230 nan 0.000 0.435 75 L N 0.256 121.435 121.223 -0.073 0.000 2.056 75 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 75 L C 2.270 179.039 176.870 -0.168 0.000 1.078 75 L CA 1.734 56.493 54.840 -0.136 0.000 0.749 75 L CB -0.928 41.056 42.059 -0.125 0.000 0.901 75 L HN 0.306 nan 8.230 nan 0.000 0.433 76 N N -0.090 118.549 118.700 -0.102 0.000 2.104 76 N HA -0.299 4.441 4.740 -0.000 0.000 0.190 76 N C 2.038 177.488 175.510 -0.099 0.000 1.024 76 N CA 1.739 54.737 53.050 -0.087 0.000 0.853 76 N CB -0.079 38.379 38.487 -0.048 0.000 1.008 76 N HN 0.484 nan 8.380 nan 0.000 0.424 77 K N 0.400 120.748 120.400 -0.087 0.000 2.057 77 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 77 K C 1.179 177.737 176.600 -0.070 0.000 1.049 77 K CA 1.599 57.847 56.287 -0.064 0.000 0.931 77 K CB -0.009 32.464 32.500 -0.045 0.000 0.714 77 K HN 0.124 nan 8.250 nan 0.000 0.440 78 D N 0.885 121.228 120.400 -0.094 0.000 2.144 78 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 78 D C 2.014 178.181 176.300 -0.221 0.000 0.978 78 D CA 0.883 54.811 54.000 -0.121 0.000 0.833 78 D CB -0.048 40.641 40.800 -0.186 0.000 0.961 78 D HN 0.244 nan 8.370 nan 0.000 0.470 79 L N 0.639 121.688 121.223 -0.290 0.000 2.093 79 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 79 L C 2.488 179.173 176.870 -0.308 0.000 1.085 79 L CA 0.866 55.542 54.840 -0.274 0.000 0.755 79 L CB -0.362 41.575 42.059 -0.202 0.000 0.904 79 L HN -0.032 nan 8.230 nan 0.000 0.435 80 A N -0.365 122.319 122.820 -0.227 0.000 1.933 80 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 80 A C 2.351 179.823 177.584 -0.186 0.000 1.175 80 A CA 2.186 54.093 52.037 -0.217 0.000 0.628 80 A CB -0.747 18.179 19.000 -0.124 0.000 0.814 80 A HN 0.366 nan 8.150 nan 0.000 0.444 81 T N -0.378 114.099 114.554 -0.128 0.000 2.777 81 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 81 T C 1.887 176.540 174.700 -0.078 0.000 1.040 81 T CA 1.489 63.544 62.100 -0.075 0.000 1.141 81 T CB -0.406 68.445 68.868 -0.028 0.000 0.868 81 T HN 0.155 nan 8.240 nan 0.000 0.444 82 V N 1.870 121.726 119.914 -0.096 0.000 2.332 82 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 82 V C 2.900 178.920 176.094 -0.123 0.000 1.055 82 V CA 1.764 64.028 62.300 -0.059 0.000 1.038 82 V CB -1.236 30.585 31.823 -0.003 0.000 0.651 82 V HN 0.534 nan 8.190 nan 0.000 0.450 83 A N -0.089 122.503 122.820 -0.380 0.000 1.902 83 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 83 A C 2.374 179.887 177.584 -0.119 0.000 1.181 83 A CA 1.827 53.587 52.037 -0.461 0.000 0.623 83 A CB -0.514 17.980 19.000 -0.844 0.000 0.818 83 A HN 0.512 nan 8.150 nan 0.000 0.443 84 R N -0.533 119.906 120.500 -0.102 0.000 2.096 84 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 84 R C 2.429 178.744 176.300 0.025 0.000 1.127 84 R CA 1.678 57.761 56.100 -0.029 0.000 0.968 84 R CB -0.337 29.945 30.300 -0.031 0.000 0.861 84 R HN 0.717 nan 8.270 nan 0.000 0.440 85 Q N 0.316 120.138 119.800 0.037 0.000 2.079 85 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 85 Q C 2.236 178.352 176.000 0.194 0.000 0.974 85 Q CA 1.528 57.389 55.803 0.097 0.000 0.840 85 Q CB -0.029 28.748 28.738 0.066 0.000 0.898 85 Q HN 0.514 nan 8.270 nan 0.000 0.430 86 I N -3.269 117.411 120.570 0.184 0.000 3.708 86 I HA 0.054 4.224 4.170 -0.000 0.000 0.302 86 I C 1.355 177.639 176.117 0.278 0.000 1.255 86 I CA 0.388 61.853 61.300 0.276 0.000 1.362 86 I CB -0.125 38.011 38.000 0.226 0.000 1.100 86 I HN 0.017 nan 8.210 nan 0.000 0.434 87 N N 2.225 121.041 118.700 0.193 0.000 2.149 87 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 87 N C -0.962 174.585 175.510 0.063 0.000 1.019 87 N CA 1.278 54.415 53.050 0.145 0.000 0.857 87 N CB -0.746 37.812 38.487 0.118 0.000 0.997 87 N HN 0.360 nan 8.380 nan 0.000 0.426 88 P HA -0.122 nan 4.420 nan 0.000 0.225 88 P C 0.085 177.184 177.300 -0.336 0.000 1.148 88 P CA 1.158 64.131 63.100 -0.211 0.000 0.779 88 P CB 0.004 31.490 31.700 -0.356 0.000 0.780 89 Y N -1.937 118.383 120.300 0.033 0.000 2.458 89 Y HA 0.256 4.806 4.550 -0.000 0.000 0.256 89 Y C 1.055 176.969 175.900 0.023 0.000 1.159 89 Y CA -0.304 57.813 58.100 0.028 0.000 1.261 89 Y CB -0.082 38.398 38.460 0.034 0.000 1.119 89 Y HN -0.150 nan 8.280 nan 0.000 0.524 90 I N 1.359 122.003 120.570 0.124 0.000 2.297 90 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 90 I C 0.394 176.527 176.117 0.026 0.000 1.033 90 I CA 0.036 61.378 61.300 0.070 0.000 1.253 90 I CB 1.148 39.186 38.000 0.064 0.000 1.396 90 I HN 0.068 nan 8.210 nan 0.000 0.476 91 K N 5.340 125.749 120.400 0.014 0.000 2.387 91 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 91 K C -0.238 176.353 176.600 -0.015 0.000 1.030 91 K CA -0.011 56.274 56.287 -0.004 0.000 1.099 91 K CB 0.759 33.260 32.500 0.000 0.000 0.863 91 K HN 0.541 nan 8.250 nan 0.000 0.529 92 V N -2.308 117.592 119.914 -0.022 0.000 3.001 92 V HA 0.450 4.569 4.120 -0.000 0.000 0.314 92 V C -0.958 175.104 176.094 -0.054 0.000 1.099 92 V CA -1.232 61.045 62.300 -0.039 0.000 0.989 92 V CB 2.078 33.873 31.823 -0.047 0.000 1.040 92 V HN -0.154 nan 8.190 nan 0.000 0.434 93 D N 2.287 122.647 120.400 -0.067 0.000 2.325 93 D HA 0.524 5.164 4.640 -0.000 0.000 0.251 93 D C -0.138 176.087 176.300 -0.125 0.000 1.196 93 D CA 0.159 54.111 54.000 -0.080 0.000 0.866 93 D CB 0.684 41.440 40.800 -0.073 0.000 1.101 93 D HN 0.828 nan 8.370 nan 0.000 0.476 94 I N 0.139 120.630 120.570 -0.133 0.000 2.740 94 I HA 0.660 4.830 4.170 -0.000 0.000 0.303 94 I C -2.426 173.571 176.117 -0.200 0.000 1.044 94 I CA -2.572 58.610 61.300 -0.197 0.000 1.064 94 I CB 1.742 39.640 38.000 -0.170 0.000 1.249 94 I HN 0.049 nan 8.210 nan 0.000 0.433 95 P HA 0.007 nan 4.420 nan 0.000 0.265 95 P C 0.609 177.858 177.300 -0.086 0.000 1.187 95 P CA -0.080 62.906 63.100 -0.190 0.000 0.766 95 P CB 0.506 32.060 31.700 -0.244 0.000 0.820 96 E N 1.829 122.009 120.200 -0.034 0.000 2.204 96 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 96 E C 0.976 177.569 176.600 -0.011 0.000 0.990 96 E CA 2.219 58.605 56.400 -0.023 0.000 0.821 96 E CB -1.131 28.573 29.700 0.006 0.000 0.750 96 E HN 0.561 nan 8.360 nan 0.000 0.477 97 T N -0.796 113.784 114.554 0.044 0.000 2.821 97 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 97 T C 2.086 176.816 174.700 0.050 0.000 1.046 97 T CA 1.313 63.456 62.100 0.070 0.000 1.139 97 T CB -0.360 68.593 68.868 0.142 0.000 0.871 97 T HN 0.174 nan 8.240 nan 0.000 0.454 98 M N 0.548 120.174 119.600 0.044 0.000 2.132 98 M HA 0.042 4.522 4.480 -0.000 0.000 0.263 98 M C 2.714 178.949 176.300 -0.108 0.000 1.065 98 M CA 1.334 56.637 55.300 0.005 0.000 1.122 98 M CB -0.134 32.447 32.600 -0.032 0.000 1.365 98 M HN 0.153 nan 8.290 nan 0.000 0.411 99 R N -0.174 120.214 120.500 -0.186 0.000 2.083 99 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 99 R C 2.136 178.047 176.300 -0.649 0.000 1.137 99 R CA 1.897 57.752 56.100 -0.408 0.000 0.951 99 R CB -0.805 29.276 30.300 -0.365 0.000 0.851 99 R HN 0.579 nan 8.270 nan 0.000 0.434 100 G N -0.161 108.432 108.800 -0.345 0.000 2.440 100 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 100 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 100 G C 1.488 176.359 174.900 -0.049 0.000 1.154 100 G CA 0.871 45.874 45.100 -0.163 0.000 0.767 100 G HN 0.501 nan 8.290 nan 0.000 0.552 101 A N 0.489 123.297 122.820 -0.020 0.000 1.933 101 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 101 A C 2.441 180.099 177.584 0.123 0.000 1.175 101 A CA 1.255 53.343 52.037 0.084 0.000 0.628 101 A CB -0.369 18.678 19.000 0.079 0.000 0.814 101 A HN 0.364 nan 8.150 nan 0.000 0.444 102 L N -1.711 119.509 121.223 -0.005 0.000 2.083 102 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 102 L C 2.577 179.588 176.870 0.236 0.000 1.083 102 L CA 1.187 56.065 54.840 0.063 0.000 0.752 102 L CB -0.701 41.320 42.059 -0.062 0.000 0.899 102 L HN 0.422 nan 8.230 nan 0.000 0.433 103 Y N 0.026 120.405 120.300 0.132 0.000 2.181 103 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 103 Y C 2.966 178.944 175.900 0.130 0.000 1.146 103 Y CA 0.895 59.058 58.100 0.106 0.000 1.164 103 Y CB -1.177 37.312 38.460 0.049 0.000 0.982 103 Y HN 0.124 nan 8.280 nan 0.000 0.515 104 S N 0.017 115.902 115.700 0.309 0.000 2.368 104 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 104 S C 1.892 176.634 174.600 0.236 0.000 1.030 104 S CA 1.209 59.560 58.200 0.251 0.000 0.999 104 S CB -0.853 62.514 63.200 0.278 0.000 0.844 104 S HN 0.459 nan 8.310 nan 0.000 0.459 105 F N 2.647 122.729 119.950 0.219 0.000 2.069 105 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 105 F C 2.132 177.961 175.800 0.048 0.000 1.113 105 F CA 1.365 59.506 58.000 0.236 0.000 1.214 105 F CB -0.508 38.615 39.000 0.206 0.000 0.978 105 F HN -0.032 nan 8.300 nan 0.000 0.474 106 V N -0.389 119.665 119.914 0.235 0.000 2.515 106 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 106 V C 2.018 178.079 176.094 -0.055 0.000 1.058 106 V CA 1.822 64.164 62.300 0.070 0.000 1.064 106 V CB -1.255 30.689 31.823 0.202 0.000 0.675 106 V HN 0.561 nan 8.190 nan 0.000 0.461 107 Y N 1.777 121.997 120.300 -0.135 0.000 2.207 107 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 107 Y C 2.361 178.056 175.900 -0.342 0.000 1.156 107 Y CA 1.863 59.846 58.100 -0.196 0.000 1.182 107 Y CB -0.278 38.086 38.460 -0.160 0.000 0.979 107 Y HN 0.304 nan 8.280 nan 0.000 0.521 108 N N -1.016 117.299 118.700 -0.641 0.000 2.387 108 N HA -0.039 4.701 4.740 -0.000 0.000 0.176 108 N C 1.664 176.770 175.510 -0.674 0.000 1.022 108 N CA 1.308 53.808 53.050 -0.917 0.000 0.883 108 N CB 0.256 37.703 38.487 -1.733 0.000 1.019 108 N HN 0.275 nan 8.380 nan 0.000 0.435 109 V N -0.037 119.487 119.914 -0.650 0.000 3.125 109 V HA 0.253 4.373 4.120 -0.000 0.000 0.249 109 V C 0.759 176.635 176.094 -0.363 0.000 1.113 109 V CA 0.606 62.570 62.300 -0.560 0.000 1.106 109 V CB -0.031 31.253 31.823 -0.899 0.000 0.768 109 V HN 0.425 nan 8.190 nan 0.000 0.468 110 G N -0.265 108.359 108.800 -0.293 0.000 3.067 110 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 110 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 110 G C 0.377 175.213 174.900 -0.107 0.000 1.119 110 G CA -0.163 44.830 45.100 -0.178 0.000 0.790 110 G HN 0.561 nan 8.290 nan 0.000 0.605 111 A N 0.918 123.700 122.820 -0.063 0.000 2.019 111 A HA 0.338 4.658 4.320 -0.000 0.000 0.219 111 A C 2.551 180.098 177.584 -0.061 0.000 1.164 111 A CA 2.442 54.456 52.037 -0.038 0.000 0.644 111 A CB -0.282 18.707 19.000 -0.017 0.000 0.805 111 A HN 2.271 nan 8.150 nan 0.000 0.449 112 G N -0.959 107.807 108.800 -0.057 0.000 3.042 112 G HA2 0.010 3.970 3.960 -0.000 0.000 0.212 112 G HA3 0.010 3.970 3.960 -0.000 0.000 0.212 112 G C 0.545 175.433 174.900 -0.020 0.000 1.166 112 G CA -0.184 44.890 45.100 -0.044 0.000 0.767 112 G HN 0.409 nan 8.290 nan 0.000 0.546 113 N N 0.792 119.467 118.700 -0.041 0.000 2.520 113 N HA 0.046 4.786 4.740 -0.000 0.000 0.273 113 N C 1.409 176.917 175.510 -0.004 0.000 1.155 113 N CA -0.648 52.384 53.050 -0.029 0.000 0.967 113 N CB 0.693 39.099 38.487 -0.136 0.000 1.092 113 N HN 0.156 nan 8.380 nan 0.000 0.457 114 F N 4.064 123.998 119.950 -0.027 0.000 2.250 114 F HA -0.047 4.480 4.527 0.000 0.000 0.301 114 F C 1.742 177.551 175.800 0.015 0.000 1.077 114 F CA 0.779 58.776 58.000 -0.005 0.000 1.348 114 F CB -0.042 38.964 39.000 0.011 0.000 1.040 114 F HN 0.422 nan 8.300 nan 0.000 0.509 115 R N 0.402 120.368 120.500 -0.890 0.000 2.120 115 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 115 R C 2.113 178.316 176.300 -0.161 0.000 1.123 115 R CA 1.876 57.580 56.100 -0.661 0.000 0.975 115 R CB -0.886 29.048 30.300 -0.610 0.000 0.866 115 R HN 0.343 nan 8.270 nan 0.000 0.446 116 T N 0.190 114.719 114.554 -0.042 0.000 2.770 116 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 116 T C 1.973 176.666 174.700 -0.011 0.000 1.039 116 T CA 1.512 63.663 62.100 0.084 0.000 1.142 116 T CB -0.099 68.815 68.868 0.077 0.000 0.868 116 T HN 0.194 nan 8.240 nan 0.000 0.435 117 S N 1.558 117.237 115.700 -0.034 0.000 2.370 117 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 117 S C 2.575 177.176 174.600 0.002 0.000 1.033 117 S CA 1.840 60.025 58.200 -0.025 0.000 1.011 117 S CB -0.762 62.444 63.200 0.009 0.000 0.852 117 S HN 0.841 nan 8.310 nan 0.000 0.457 118 T N 0.908 115.466 114.554 0.007 0.000 2.777 118 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 118 T C 1.775 176.465 174.700 -0.018 0.000 1.040 118 T CA 1.017 63.132 62.100 0.024 0.000 1.141 118 T CB -0.568 68.335 68.868 0.058 0.000 0.868 118 T HN 0.198 nan 8.240 nan 0.000 0.444 119 L N 0.936 122.116 121.223 -0.072 0.000 2.017 119 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 119 L C 2.410 179.229 176.870 -0.084 0.000 1.073 119 L CA 1.516 56.280 54.840 -0.126 0.000 0.745 119 L CB -0.748 41.136 42.059 -0.290 0.000 0.894 119 L HN 0.301 nan 8.230 nan 0.000 0.432 120 L N -1.090 120.104 121.223 -0.049 0.000 2.093 120 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 120 L C 2.767 179.643 176.870 0.010 0.000 1.085 120 L CA 1.059 55.893 54.840 -0.010 0.000 0.755 120 L CB -0.561 41.516 42.059 0.030 0.000 0.904 120 L HN 0.240 nan 8.230 nan 0.000 0.435 121 R N 0.443 120.953 120.500 0.016 0.000 2.081 121 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 121 R C 2.333 178.641 176.300 0.014 0.000 1.131 121 R CA 1.406 57.522 56.100 0.028 0.000 0.960 121 R CB -0.176 30.146 30.300 0.037 0.000 0.856 121 R HN 0.371 nan 8.270 nan 0.000 0.436 122 K N 0.308 120.710 120.400 0.003 0.000 2.057 122 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 122 K C 2.081 178.675 176.600 -0.010 0.000 1.049 122 K CA 1.214 57.500 56.287 -0.001 0.000 0.931 122 K CB -0.128 32.368 32.500 -0.006 0.000 0.714 122 K HN 0.142 nan 8.250 nan 0.000 0.440 123 I N 1.705 122.261 120.570 -0.023 0.000 2.226 123 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 123 I C 1.751 177.853 176.117 -0.025 0.000 1.100 123 I CA 0.948 62.228 61.300 -0.032 0.000 1.374 123 I CB -0.279 37.692 38.000 -0.048 0.000 1.057 123 I HN 0.180 nan 8.210 nan 0.000 0.413 124 N N 0.470 119.164 118.700 -0.009 0.000 2.223 124 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 124 N C 1.666 177.173 175.510 -0.005 0.000 1.016 124 N CA 1.007 54.055 53.050 -0.003 0.000 0.863 124 N CB -0.175 38.322 38.487 0.017 0.000 0.983 124 N HN 0.420 nan 8.380 nan 0.000 0.429 125 Q N -0.553 119.246 119.800 -0.001 0.000 2.451 125 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 125 Q C 0.820 176.817 176.000 -0.005 0.000 0.947 125 Q CA 0.432 56.235 55.803 0.000 0.000 0.937 125 Q CB 0.276 29.018 28.738 0.007 0.000 1.025 125 Q HN 0.427 nan 8.270 nan 0.000 0.511 126 G N 2.289 111.081 108.800 -0.013 0.000 2.143 126 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 126 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 126 G C -0.125 174.773 174.900 -0.003 0.000 0.991 126 G CA 0.401 45.491 45.100 -0.016 0.000 0.689 126 G HN 0.361 nan 8.290 nan 0.000 0.522 127 D N 0.872 121.272 120.400 0.001 0.000 2.558 127 D HA 0.335 4.975 4.640 -0.000 0.000 0.221 127 D C 1.834 178.140 176.300 0.010 0.000 1.143 127 D CA -0.772 53.233 54.000 0.008 0.000 1.010 127 D CB -0.308 40.498 40.800 0.010 0.000 1.068 127 D HN 0.115 nan 8.370 nan 0.000 0.511 128 I N 1.791 122.373 120.570 0.020 0.000 2.439 128 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 128 I C 2.262 178.397 176.117 0.031 0.000 1.139 128 I CA 0.546 61.866 61.300 0.033 0.000 1.438 128 I CB -0.734 37.308 38.000 0.071 0.000 1.085 128 I HN 0.364 nan 8.210 nan 0.000 0.427 129 K N 1.624 122.041 120.400 0.028 0.000 2.032 129 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 129 K C 2.080 178.691 176.600 0.018 0.000 1.048 129 K CA 1.776 58.077 56.287 0.022 0.000 0.927 129 K CB -0.569 31.942 32.500 0.019 0.000 0.712 129 K HN 0.362 nan 8.250 nan 0.000 0.441 130 G N 0.330 109.141 108.800 0.017 0.000 2.408 130 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 130 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 130 G C 1.656 176.565 174.900 0.016 0.000 1.150 130 G CA 1.101 46.213 45.100 0.020 0.000 0.776 130 G HN 0.447 nan 8.290 nan 0.000 0.542 131 A N -0.036 122.785 122.820 0.002 0.000 1.902 131 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 131 A C 2.585 180.161 177.584 -0.014 0.000 1.181 131 A CA 1.800 53.823 52.037 -0.023 0.000 0.623 131 A CB -1.236 17.740 19.000 -0.041 0.000 0.818 131 A HN 0.508 nan 8.150 nan 0.000 0.443 132 c N -0.305 118.297 118.600 0.004 0.000 2.432 132 c HA -0.137 4.433 4.570 -0.000 0.000 0.277 132 c C 2.314 176.417 174.090 0.023 0.000 1.249 132 c CA 1.625 57.961 56.329 0.012 0.000 1.725 132 c CB -1.369 41.151 42.510 0.017 0.000 2.028 132 c HN 0.646 nan 8.230 nan 0.000 0.477 133 D N -0.223 120.192 120.400 0.024 0.000 2.123 133 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 133 D C 2.177 178.514 176.300 0.061 0.000 0.992 133 D CA 1.540 55.558 54.000 0.030 0.000 0.833 133 D CB -0.654 40.161 40.800 0.025 0.000 0.954 133 D HN 0.735 nan 8.370 nan 0.000 0.455 134 Q N 0.101 119.947 119.800 0.077 0.000 2.030 134 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 134 Q C 2.398 178.533 176.000 0.226 0.000 0.986 134 Q CA 1.037 56.929 55.803 0.149 0.000 0.843 134 Q CB -0.176 28.622 28.738 0.099 0.000 0.904 134 Q HN 0.282 nan 8.270 nan 0.000 0.420 135 L N 0.052 121.353 121.223 0.130 0.000 2.083 135 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 135 L C 2.732 179.706 176.870 0.174 0.000 1.083 135 L CA 1.336 56.270 54.840 0.158 0.000 0.752 135 L CB -0.376 41.713 42.059 0.050 0.000 0.899 135 L HN 0.195 nan 8.230 nan 0.000 0.433 136 R N -0.280 120.283 120.500 0.105 0.000 2.096 136 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 136 R C 2.460 178.811 176.300 0.085 0.000 1.127 136 R CA 1.149 57.293 56.100 0.073 0.000 0.968 136 R CB -0.251 30.065 30.300 0.026 0.000 0.861 136 R HN 0.342 nan 8.270 nan 0.000 0.440 137 R N -0.604 119.938 120.500 0.069 0.000 2.091 137 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 137 R C 1.820 178.080 176.300 -0.066 0.000 1.136 137 R CA 1.731 57.814 56.100 -0.028 0.000 0.959 137 R CB -0.231 30.005 30.300 -0.107 0.000 0.856 137 R HN 0.341 nan 8.270 nan 0.000 0.437 138 W N 0.078 121.430 121.300 0.087 0.000 2.576 138 W HA 0.003 4.663 4.660 -0.000 0.000 0.270 138 W C 2.267 178.804 176.519 0.029 0.000 1.255 138 W CA 0.732 58.121 57.345 0.073 0.000 1.314 138 W CB -0.182 29.333 29.460 0.092 0.000 1.101 138 W HN 0.005 nan 8.180 nan 0.000 0.595 139 T N -0.420 114.255 114.554 0.202 0.000 2.746 139 T HA -0.305 4.045 4.350 -0.000 0.000 0.267 139 T C 1.386 176.133 174.700 0.079 0.000 1.039 139 T CA 1.496 63.642 62.100 0.077 0.000 1.142 139 T CB -0.734 68.158 68.868 0.040 0.000 0.866 139 T HN 0.160 nan 8.240 nan 0.000 0.444 140 Y N 2.115 122.400 120.300 -0.024 0.000 2.274 140 Y HA -0.002 4.548 4.550 -0.000 0.000 0.290 140 Y C 2.419 178.285 175.900 -0.057 0.000 1.145 140 Y CA 0.574 58.645 58.100 -0.050 0.000 1.203 140 Y CB -0.627 37.790 38.460 -0.071 0.000 0.984 140 Y HN 0.191 nan 8.280 nan 0.000 0.533 141 A N 0.077 122.831 122.820 -0.110 0.000 2.121 141 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 141 A C 1.940 179.448 177.584 -0.127 0.000 1.154 141 A CA 1.286 53.216 52.037 -0.178 0.000 0.679 141 A CB -1.539 17.381 19.000 -0.134 0.000 0.795 141 A HN 0.853 nan 8.150 nan 0.000 0.458 142 G N -1.341 107.410 108.800 -0.081 0.000 2.566 142 G HA2 0.301 4.261 3.960 -0.000 0.000 0.280 142 G HA3 0.301 4.261 3.960 -0.000 0.000 0.280 142 G C 1.033 175.942 174.900 0.015 0.000 1.225 142 G CA 0.418 45.485 45.100 -0.055 0.000 0.966 142 G HN 2.608 nan 8.290 nan 0.000 0.560 143 G N -3.727 105.080 108.800 0.012 0.000 2.906 143 G HA2 0.556 4.516 3.960 -0.000 0.000 0.686 143 G HA3 0.556 4.516 3.960 -0.000 0.000 0.686 143 G C 0.232 175.168 174.900 0.061 0.000 1.170 143 G CA 1.066 46.197 45.100 0.052 0.000 0.775 143 G HN 2.213 nan 8.290 nan 0.000 0.630 144 K N 0.515 120.951 120.400 0.059 0.000 2.393 144 K HA 0.456 4.776 4.320 -0.000 0.000 0.193 144 K C 1.080 177.741 176.600 0.102 0.000 1.026 144 K CA 1.668 57.994 56.287 0.065 0.000 1.064 144 K CB 0.273 32.797 32.500 0.039 0.000 0.833 144 K HN 0.937 nan 8.250 nan 0.000 0.521 145 Q N 0.049 119.922 119.800 0.122 0.000 2.360 145 Q HA 0.337 4.677 4.340 -0.000 0.000 0.254 145 Q C -1.595 174.558 176.000 0.255 0.000 0.975 145 Q CA -0.922 54.959 55.803 0.129 0.000 0.912 145 Q CB 0.491 29.267 28.738 0.064 0.000 1.212 145 Q HN 0.596 nan 8.270 nan 0.000 0.452 146 W N 5.671 126.971 121.300 0.000 0.000 3.651 146 W HA 0.277 4.937 4.660 -0.000 0.000 0.322 146 W C -1.727 174.821 176.519 0.048 0.000 1.132 146 W CA -0.638 56.710 57.345 0.005 0.000 1.277 146 W CB 1.398 30.870 29.460 0.020 0.000 1.249 146 W HN 0.484 nan 8.180 nan 0.000 0.448 147 K N 2.901 123.150 120.400 -0.251 0.000 2.156 147 K HA 0.801 5.121 4.320 -0.000 0.000 0.250 147 K C 0.395 177.026 176.600 0.052 0.000 0.955 147 K CA -0.155 56.130 56.287 -0.004 0.000 0.855 147 K CB 1.884 34.391 32.500 0.011 0.000 1.101 147 K HN 0.748 nan 8.250 nan 0.000 0.434 148 G N 0.253 109.137 108.800 0.140 0.000 2.409 148 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.421 148 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.421 148 G C -0.021 174.803 174.900 -0.127 0.000 1.259 148 G CA -0.732 44.308 45.100 -0.100 0.000 1.011 148 G HN 0.417 nan 8.290 nan 0.000 0.497 149 L N 0.280 121.410 121.223 -0.155 0.000 2.585 149 L HA 0.399 4.739 4.340 -0.000 0.000 0.226 149 L C 1.338 178.249 176.870 0.068 0.000 1.113 149 L CA 0.305 55.112 54.840 -0.054 0.000 0.876 149 L CB -0.046 41.956 42.059 -0.094 0.000 1.072 149 L HN 0.365 nan 8.230 nan 0.000 0.468 150 M N 0.406 120.086 119.600 0.133 0.000 2.264 150 M HA 0.269 4.749 4.480 -0.000 0.000 0.352 150 M C 0.443 176.921 176.300 0.295 0.000 1.173 150 M CA -0.388 55.027 55.300 0.191 0.000 1.075 150 M CB 1.690 34.418 32.600 0.213 0.000 1.621 150 M HN 0.039 nan 8.290 nan 0.000 0.457 151 T N -1.164 113.492 114.554 0.170 0.000 2.849 151 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 151 T C 1.255 175.872 174.700 -0.139 0.000 1.004 151 T CA -0.738 61.398 62.100 0.061 0.000 1.021 151 T CB 1.344 70.212 68.868 0.001 0.000 1.013 151 T HN 0.625 nan 8.240 nan 0.000 0.527 152 R N 0.444 120.572 120.500 -0.620 0.000 2.096 152 R HA -0.074 4.266 4.340 -0.000 0.000 0.240 152 R C 2.516 178.636 176.300 -0.301 0.000 1.139 152 R CA 1.649 57.257 56.100 -0.819 0.000 0.952 152 R CB -0.592 29.178 30.300 -0.883 0.000 0.854 152 R HN 0.735 nan 8.270 nan 0.000 0.436 153 R N 0.039 120.429 120.500 -0.184 0.000 2.115 153 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 153 R C 2.171 178.449 176.300 -0.036 0.000 1.100 153 R CA 1.236 57.286 56.100 -0.083 0.000 0.980 153 R CB -0.035 30.231 30.300 -0.057 0.000 0.875 153 R HN 0.357 nan 8.270 nan 0.000 0.445 154 E N 0.321 120.511 120.200 -0.017 0.000 2.106 154 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 154 E C 1.855 178.483 176.600 0.047 0.000 0.984 154 E CA 1.055 57.469 56.400 0.022 0.000 0.806 154 E CB 0.001 29.729 29.700 0.047 0.000 0.750 154 E HN 0.299 nan 8.360 nan 0.000 0.458 155 I N 1.038 121.652 120.570 0.073 0.000 2.252 155 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 155 I C 2.615 178.773 176.117 0.068 0.000 1.102 155 I CA 1.098 62.469 61.300 0.118 0.000 1.385 155 I CB -0.190 37.956 38.000 0.242 0.000 1.064 155 I HN 0.133 nan 8.210 nan 0.000 0.414 156 E N 1.406 121.625 120.200 0.031 0.000 2.085 156 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 156 E C 2.381 178.989 176.600 0.013 0.000 0.994 156 E CA 1.394 57.804 56.400 0.017 0.000 0.801 156 E CB -0.055 29.646 29.700 0.002 0.000 0.743 156 E HN 0.331 nan 8.360 nan 0.000 0.453 157 R N 0.322 120.825 120.500 0.005 0.000 2.096 157 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 157 R C 1.991 178.288 176.300 -0.005 0.000 1.127 157 R CA 1.640 57.733 56.100 -0.012 0.000 0.968 157 R CB -0.004 30.284 30.300 -0.020 0.000 0.861 157 R HN 0.105 nan 8.270 nan 0.000 0.440 158 E N 0.209 120.430 120.200 0.034 0.000 2.268 158 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 158 E C 1.796 178.499 176.600 0.172 0.000 0.995 158 E CA 0.847 57.299 56.400 0.086 0.000 0.836 158 E CB 0.019 29.779 29.700 0.101 0.000 0.763 158 E HN 0.381 nan 8.360 nan 0.000 0.491 159 I N -0.271 120.363 120.570 0.106 0.000 2.429 159 I HA -0.137 4.033 4.170 -0.000 0.000 0.247 159 I C 2.277 178.462 176.117 0.114 0.000 1.099 159 I CA 0.513 61.883 61.300 0.117 0.000 1.422 159 I CB -0.407 37.607 38.000 0.023 0.000 1.112 159 I HN 0.036 nan 8.210 nan 0.000 0.430 160 c N 0.249 118.878 118.600 0.048 0.000 2.425 160 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 160 c C 2.686 176.774 174.090 -0.003 0.000 1.280 160 c CA 0.504 56.847 56.329 0.023 0.000 1.744 160 c CB -1.014 41.497 42.510 0.001 0.000 1.989 160 c HN 0.419 nan 8.230 nan 0.000 0.491 161 L N -1.409 119.772 121.223 -0.069 0.000 2.362 161 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 161 L C 1.791 178.494 176.870 -0.279 0.000 1.134 161 L CA 1.253 55.969 54.840 -0.206 0.000 0.807 161 L CB -0.379 41.490 42.059 -0.317 0.000 0.927 161 L HN 0.588 nan 8.230 nan 0.000 0.447 162 W N 0.126 121.416 121.300 -0.017 0.000 3.405 162 W HA 0.147 4.807 4.660 -0.000 0.000 0.300 162 W C 1.345 177.855 176.519 -0.016 0.000 1.286 162 W CA -0.457 56.878 57.345 -0.017 0.000 1.762 162 W CB 0.077 29.524 29.460 -0.021 0.000 1.087 162 W HN -0.005 nan 8.180 nan 0.000 0.703 163 G N 0.000 108.889 108.800 0.149 0.000 5.446 163 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 163 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 163 G CA 0.000 45.158 45.100 0.097 0.000 0.502 163 G HN 0.000 nan 8.290 nan 0.000 0.925