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 3bbo_1_Q DATA FIRST_RESID 40 DATA SEQUENCE KAKTRREDRT ARHVRIRKKV EGTPERPRLC VFRSNKHLYV QVIDDSKMHT DATA SEQUENCE LASASTMQKS ISEELDYSSS PTIEVAKKVG EVIASACLEK GITKVAFDRG DATA SEQUENCE GYPYHGRVKA LADAAREKGL QF 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.599 176.600 -0.001 0.000 0.988 40 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 40 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 41 A N 2.617 125.436 122.820 -0.001 0.000 2.319 41 A HA 0.493 4.813 4.320 0.000 0.000 0.310 41 A C -0.967 176.617 177.584 -0.001 0.000 1.152 41 A CA -0.539 51.498 52.037 -0.001 0.000 0.783 41 A CB 1.498 20.497 19.000 -0.001 0.000 1.184 41 A HN 0.203 nan 8.150 nan 0.000 0.474 42 K N 1.964 122.363 120.400 -0.001 0.000 2.451 42 K HA 0.220 4.540 4.320 0.000 0.000 0.280 42 K C -0.734 175.865 176.600 -0.001 0.000 1.020 42 K CA 0.749 57.035 56.287 -0.002 0.000 1.008 42 K CB 0.141 32.640 32.500 -0.002 0.000 0.917 42 K HN 0.646 nan 8.250 nan 0.000 0.478 43 T N 5.411 119.965 114.554 -0.001 0.000 2.824 43 T HA 0.372 4.722 4.350 0.000 0.000 0.282 43 T C -0.508 174.192 174.700 -0.001 0.000 0.993 43 T CA -0.829 61.271 62.100 -0.001 0.000 0.967 43 T CB 0.932 69.800 68.868 -0.001 0.000 0.960 43 T HN 0.562 nan 8.240 nan 0.000 0.441 44 R N 1.937 122.436 120.500 -0.001 0.000 2.229 44 R HA 0.761 5.101 4.340 0.000 0.000 0.328 44 R C -1.008 175.292 176.300 0.000 0.000 1.009 44 R CA -0.989 55.111 56.100 -0.001 0.000 0.864 44 R CB 0.740 31.039 30.300 -0.001 0.000 1.085 44 R HN 0.270 nan 8.270 nan 0.000 0.453 45 R N 2.102 122.603 120.500 0.001 0.000 2.476 45 R HA 0.119 4.459 4.340 0.000 0.000 0.305 45 R C -0.718 175.585 176.300 0.005 0.000 0.965 45 R CA -0.850 55.252 56.100 0.003 0.000 0.867 45 R CB 1.430 31.732 30.300 0.003 0.000 1.176 45 R HN 0.702 nan 8.270 nan 0.000 0.447 46 E N 2.049 122.253 120.200 0.007 0.000 2.415 46 E HA -0.048 4.302 4.350 0.000 0.000 0.260 46 E C -0.460 176.151 176.600 0.018 0.000 1.016 46 E CA -0.092 56.315 56.400 0.011 0.000 0.924 46 E CB 0.504 30.212 29.700 0.014 0.000 0.961 46 E HN 0.494 nan 8.360 nan 0.000 0.459 47 D N 2.664 123.073 120.400 0.014 0.000 2.362 47 D HA -0.034 4.606 4.640 0.000 0.000 0.238 47 D C 1.211 177.535 176.300 0.039 0.000 1.212 47 D CA -0.122 53.887 54.000 0.014 0.000 0.902 47 D CB 0.755 41.552 40.800 -0.005 0.000 1.180 47 D HN 0.374 nan 8.370 nan 0.000 0.445 48 R N -0.191 120.332 120.500 0.038 0.000 2.080 48 R HA -0.127 4.213 4.340 0.000 0.000 0.236 48 R C 1.826 178.157 176.300 0.050 0.000 1.137 48 R CA 1.573 57.729 56.100 0.093 0.000 0.943 48 R CB -0.717 29.580 30.300 -0.006 0.000 0.846 48 R HN 0.449 nan 8.270 nan 0.000 0.431 49 T N -0.496 114.013 114.554 -0.075 0.000 3.427 49 T HA 0.096 4.446 4.350 0.000 0.000 0.256 49 T C 0.804 175.508 174.700 0.007 0.000 1.172 49 T CA 0.755 62.807 62.100 -0.080 0.000 1.018 49 T CB -0.094 68.717 68.868 -0.095 0.000 0.981 49 T HN 0.370 nan 8.240 nan 0.000 0.555 50 A N 0.843 123.696 122.820 0.054 0.000 2.585 50 A HA 0.367 4.687 4.320 0.000 0.000 0.266 50 A C 1.730 179.355 177.584 0.067 0.000 1.178 50 A CA -0.299 51.766 52.037 0.046 0.000 0.966 50 A CB 0.262 19.277 19.000 0.025 0.000 1.170 50 A HN 0.617 nan 8.150 nan 0.000 0.558 51 R N -2.217 118.361 120.500 0.130 0.000 2.556 51 R HA 0.207 4.547 4.340 0.000 0.000 0.276 51 R C 0.124 176.456 176.300 0.052 0.000 0.931 51 R CA 0.091 56.236 56.100 0.076 0.000 1.061 51 R CB -0.440 29.883 30.300 0.039 0.000 1.432 51 R HN 0.266 nan 8.270 nan 0.000 0.547 52 H N 1.381 120.445 119.070 -0.010 0.000 2.547 52 H HA 0.236 4.792 4.556 0.000 0.000 0.274 52 H C -0.029 175.295 175.328 -0.006 0.000 1.024 52 H CA 0.296 56.338 56.048 -0.010 0.000 1.155 52 H CB 0.332 30.091 29.762 -0.004 0.000 1.344 52 H HN -0.053 nan 8.280 nan 0.000 0.598 53 V N 0.554 120.519 119.914 0.085 0.000 5.961 53 V HA -0.359 3.761 4.120 0.000 0.000 0.311 53 V C 1.896 178.024 176.094 0.056 0.000 0.552 53 V CA 1.237 63.567 62.300 0.049 0.000 0.641 53 V CB -1.776 30.062 31.823 0.026 0.000 0.286 53 V HN 0.597 nan 8.190 nan 0.000 0.939 54 R N 0.944 121.479 120.500 0.058 0.000 2.060 54 R HA 0.081 4.421 4.340 0.000 0.000 0.225 54 R C 1.384 177.698 176.300 0.024 0.000 1.155 54 R CA 1.258 57.382 56.100 0.040 0.000 0.930 54 R CB 0.228 30.541 30.300 0.022 0.000 0.829 54 R HN 0.563 nan 8.270 nan 0.000 0.433 55 I N 3.222 123.802 120.570 0.016 0.000 2.471 55 I HA 0.041 4.211 4.170 0.000 0.000 0.286 55 I C -0.404 175.719 176.117 0.010 0.000 1.079 55 I CA -0.014 61.292 61.300 0.009 0.000 1.398 55 I CB 0.637 38.639 38.000 0.003 0.000 1.403 55 I HN 0.434 nan 8.210 nan 0.000 0.530 56 R N 7.154 127.659 120.500 0.008 0.000 2.902 56 R HA 0.486 4.826 4.340 0.000 0.000 0.258 56 R C -0.039 176.263 176.300 0.002 0.000 1.071 56 R CA -0.794 55.310 56.100 0.007 0.000 1.024 56 R CB 0.898 31.203 30.300 0.009 0.000 1.184 56 R HN 0.449 nan 8.270 nan 0.000 0.492 57 K N 1.030 121.431 120.400 0.002 0.000 2.465 57 K HA -0.052 4.268 4.320 0.000 0.000 0.176 57 K C 1.217 177.815 176.600 -0.003 0.000 1.104 57 K CA 0.877 57.164 56.287 -0.000 0.000 1.160 57 K CB -0.437 32.063 32.500 0.001 0.000 1.607 57 K HN 0.529 nan 8.250 nan 0.000 0.469 58 K N 0.608 121.006 120.400 -0.003 0.000 2.413 58 K HA -0.284 4.036 4.320 0.000 0.000 0.205 58 K C 1.721 178.314 176.600 -0.011 0.000 0.830 58 K CA 3.268 59.551 56.287 -0.006 0.000 0.991 58 K CB -1.671 30.824 32.500 -0.008 0.000 1.171 58 K HN 0.362 nan 8.250 nan 0.000 0.553 59 V N -1.175 118.729 119.914 -0.016 0.000 2.511 59 V HA -0.268 3.852 4.120 0.000 0.000 0.257 59 V C 1.574 177.659 176.094 -0.016 0.000 1.088 59 V CA 2.532 64.818 62.300 -0.023 0.000 1.098 59 V CB -0.836 30.970 31.823 -0.027 0.000 0.674 59 V HN 0.504 nan 8.190 nan 0.000 0.470 60 E N 1.194 121.388 120.200 -0.010 0.000 2.533 60 E HA 0.058 4.408 4.350 0.000 0.000 0.201 60 E C 2.130 178.727 176.600 -0.005 0.000 1.097 60 E CA 0.498 56.894 56.400 -0.006 0.000 0.887 60 E CB -0.425 29.273 29.700 -0.004 0.000 0.855 60 E HN 0.798 nan 8.360 nan 0.000 0.540 61 G N 1.181 109.977 108.800 -0.006 0.000 2.485 61 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 61 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 61 G C 0.932 175.831 174.900 -0.001 0.000 1.115 61 G CA 0.962 46.060 45.100 -0.003 0.000 0.751 61 G HN 0.242 nan 8.290 nan 0.000 0.567 62 T N -0.589 113.964 114.554 -0.002 0.000 2.940 62 T HA 0.493 4.843 4.350 0.000 0.000 0.288 62 T C -1.128 173.572 174.700 0.000 0.000 1.033 62 T CA -1.669 60.431 62.100 0.000 0.000 1.033 62 T CB 2.070 70.939 68.868 0.001 0.000 1.079 62 T HN -0.116 nan 8.240 nan 0.000 0.496 63 P HA -0.108 nan 4.420 nan 0.000 0.218 63 P C -0.252 177.048 177.300 0.001 0.000 1.152 63 P CA 1.413 64.514 63.100 0.002 0.000 0.857 63 P CB 0.245 31.947 31.700 0.004 0.000 0.787 64 E N -1.420 118.780 120.200 0.001 0.000 2.347 64 E HA 0.229 4.579 4.350 0.000 0.000 0.285 64 E C -0.462 176.135 176.600 -0.004 0.000 0.925 64 E CA -0.858 55.541 56.400 -0.001 0.000 0.779 64 E CB 1.535 31.235 29.700 0.001 0.000 1.233 64 E HN 0.010 nan 8.360 nan 0.000 0.414 65 R N 2.758 123.252 120.500 -0.009 0.000 2.390 65 R HA 0.314 4.654 4.340 0.000 0.000 0.291 65 R C -2.346 173.944 176.300 -0.017 0.000 1.070 65 R CA -2.104 53.985 56.100 -0.017 0.000 1.014 65 R CB -0.054 30.230 30.300 -0.027 0.000 1.007 65 R HN 0.248 nan 8.270 nan 0.000 0.466 66 P HA 0.077 nan 4.420 nan 0.000 0.244 66 P C -0.495 176.788 177.300 -0.027 0.000 1.723 66 P CA 0.076 63.166 63.100 -0.017 0.000 1.110 66 P CB -0.074 31.620 31.700 -0.009 0.000 1.972 67 R N 1.348 121.838 120.500 -0.016 0.000 2.801 67 R HA 0.347 4.687 4.340 0.000 0.000 0.273 67 R C 0.217 176.520 176.300 0.005 0.000 1.080 67 R CA -0.501 55.594 56.100 -0.008 0.000 1.197 67 R CB 0.159 30.461 30.300 0.003 0.000 1.109 67 R HN 0.257 nan 8.270 nan 0.000 0.535 68 L N 1.531 122.769 121.223 0.025 0.000 2.366 68 L HA 0.265 4.605 4.340 0.000 0.000 0.266 68 L C -1.077 175.843 176.870 0.084 0.000 1.010 68 L CA -0.500 54.369 54.840 0.047 0.000 0.879 68 L CB 0.990 43.075 42.059 0.043 0.000 1.228 68 L HN 0.670 nan 8.230 nan 0.000 0.439 69 C N 4.859 124.232 119.300 0.122 0.000 2.709 69 C HA 0.244 4.704 4.460 0.000 0.000 0.388 69 C C 1.104 176.278 174.990 0.306 0.000 1.307 69 C CA -0.568 58.581 59.018 0.218 0.000 1.466 69 C CB -1.802 26.095 27.740 0.262 0.000 2.218 69 C HN 0.582 nan 8.230 nan 0.000 0.599 70 V N 2.144 122.180 119.914 0.204 0.000 2.294 70 V HA 0.491 4.611 4.120 0.000 0.000 0.258 70 V C -0.278 175.845 176.094 0.048 0.000 1.080 70 V CA -0.471 61.871 62.300 0.070 0.000 1.128 70 V CB -1.071 30.713 31.823 -0.066 0.000 1.323 70 V HN 0.521 nan 8.190 nan 0.000 0.498 71 F N 0.054 120.021 119.950 0.028 0.000 2.422 71 F HA 0.850 5.377 4.527 0.000 0.000 0.333 71 F C -0.069 175.840 175.800 0.183 0.000 1.095 71 F CA -1.914 56.161 58.000 0.125 0.000 1.038 71 F CB 1.290 40.360 39.000 0.117 0.000 1.156 71 F HN 0.372 nan 8.300 nan 0.000 0.483 72 R N 2.571 123.227 120.500 0.259 0.000 2.494 72 R HA 0.536 4.876 4.340 0.000 0.000 0.305 72 R C -0.068 176.322 176.300 0.150 0.000 0.959 72 R CA -0.388 55.785 56.100 0.121 0.000 0.864 72 R CB 1.505 31.927 30.300 0.202 0.000 1.159 72 R HN 1.104 nan 8.270 nan 0.000 0.446 73 S N 2.627 118.382 115.700 0.091 0.000 2.484 73 S HA -0.001 4.469 4.470 0.000 0.000 0.256 73 S C 0.770 175.409 174.600 0.065 0.000 1.223 73 S CA -0.226 58.041 58.200 0.111 0.000 1.002 73 S CB 0.158 63.425 63.200 0.111 0.000 1.043 73 S HN 0.841 nan 8.310 nan 0.000 0.517 74 N N 0.170 118.894 118.700 0.040 0.000 2.295 74 N HA 0.201 4.941 4.740 0.000 0.000 0.221 74 N C 0.289 175.775 175.510 -0.039 0.000 1.129 74 N CA -0.246 52.808 53.050 0.007 0.000 0.836 74 N CB 0.403 38.895 38.487 0.010 0.000 1.040 74 N HN 0.498 nan 8.380 nan 0.000 0.494 75 K N -0.487 119.867 120.400 -0.076 0.000 2.907 75 K HA 0.083 4.403 4.320 0.000 0.000 0.175 75 K C -0.423 175.966 176.600 -0.351 0.000 1.860 75 K CA 0.419 56.566 56.287 -0.234 0.000 1.404 75 K CB 0.427 32.741 32.500 -0.310 0.000 2.100 75 K HN 0.155 nan 8.250 nan 0.000 0.616 76 H N -0.318 118.762 119.070 0.017 0.000 2.995 76 H HA 0.523 5.079 4.556 -0.000 0.000 0.305 76 H C -0.830 174.485 175.328 -0.023 0.000 1.510 76 H CA -0.642 55.405 56.048 -0.001 0.000 1.376 76 H CB 1.563 31.326 29.762 0.001 0.000 1.918 76 H HN 0.079 nan 8.280 nan 0.000 0.709 77 L N 1.004 122.286 121.223 0.099 0.000 2.436 77 L HA 0.316 4.656 4.340 0.000 0.000 0.268 77 L C -1.813 174.969 176.870 -0.147 0.000 0.974 77 L CA -0.870 53.939 54.840 -0.052 0.000 0.826 77 L CB 1.879 43.922 42.059 -0.028 0.000 1.291 77 L HN 0.461 nan 8.230 nan 0.000 0.406 78 Y N 5.001 124.970 120.300 -0.551 0.000 2.341 78 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 78 Y C -0.751 174.857 175.900 -0.487 0.000 0.965 78 Y CA -0.745 57.023 58.100 -0.553 0.000 1.108 78 Y CB 1.694 39.742 38.460 -0.686 0.000 1.180 78 Y HN 0.341 nan 8.280 nan 0.000 0.458 79 V N 3.917 123.680 119.914 -0.251 0.000 2.667 79 V HA 0.726 4.846 4.120 0.000 0.000 0.308 79 V C -1.084 175.047 176.094 0.062 0.000 1.048 79 V CA -0.751 61.531 62.300 -0.030 0.000 0.928 79 V CB 1.679 33.446 31.823 -0.094 0.000 1.004 79 V HN 0.851 nan 8.190 nan 0.000 0.444 80 Q N 2.243 122.162 119.800 0.199 0.000 2.327 80 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 80 Q C -1.000 175.063 176.000 0.106 0.000 0.993 80 Q CA -0.642 55.280 55.803 0.198 0.000 0.885 80 Q CB 2.603 31.571 28.738 0.384 0.000 1.379 80 Q HN 1.290 nan 8.270 nan 0.000 0.408 81 V N 2.441 122.381 119.914 0.044 0.000 2.966 81 V HA 0.361 4.481 4.120 0.000 0.000 0.378 81 V C 0.521 176.611 176.094 -0.007 0.000 1.279 81 V CA -0.565 61.741 62.300 0.011 0.000 1.439 81 V CB -0.545 31.270 31.823 -0.014 0.000 1.451 81 V HN 0.727 nan 8.190 nan 0.000 0.570 82 I N 2.236 122.813 120.570 0.012 0.000 3.076 82 I HA -0.010 4.160 4.170 0.000 0.000 0.321 82 I C 0.950 177.056 176.117 -0.018 0.000 1.216 82 I CA 0.823 62.117 61.300 -0.009 0.000 1.460 82 I CB 0.250 38.255 38.000 0.008 0.000 1.313 82 I HN 0.746 nan 8.210 nan 0.000 0.546 83 D N 4.733 125.114 120.400 -0.031 0.000 2.045 83 D HA 0.150 4.790 4.640 0.000 0.000 0.280 83 D C 0.105 176.411 176.300 0.011 0.000 1.117 83 D CA 0.731 54.728 54.000 -0.005 0.000 1.001 83 D CB 0.403 41.216 40.800 0.022 0.000 1.159 83 D HN 0.697 nan 8.370 nan 0.000 0.477 84 D N -2.827 117.589 120.400 0.027 0.000 4.224 84 D HA 0.133 4.773 4.640 0.000 0.000 0.305 84 D C 0.772 177.089 176.300 0.028 0.000 1.612 84 D CA 0.680 54.692 54.000 0.021 0.000 0.977 84 D CB 0.158 40.966 40.800 0.014 0.000 1.419 84 D HN 0.437 nan 8.370 nan 0.000 0.661 85 S N 0.457 116.170 115.700 0.021 0.000 4.151 85 S HA -0.396 4.074 4.470 0.000 0.000 0.533 85 S C 1.060 175.670 174.600 0.018 0.000 1.753 85 S CA 2.433 60.644 58.200 0.019 0.000 4.124 85 S CB -1.077 62.137 63.200 0.024 0.000 0.941 85 S HN 0.530 nan 8.310 nan 0.000 0.454 86 K N 0.713 121.128 120.400 0.026 0.000 2.494 86 K HA 0.462 4.782 4.320 0.000 0.000 0.201 86 K C 0.719 177.337 176.600 0.030 0.000 1.338 86 K CA 0.930 57.230 56.287 0.022 0.000 0.935 86 K CB 0.385 32.896 32.500 0.019 0.000 1.514 86 K HN 0.642 nan 8.250 nan 0.000 0.490 87 M N -2.153 117.479 119.600 0.054 0.000 2.702 87 M HA 0.374 4.854 4.480 0.000 0.000 0.532 87 M C -1.260 175.126 176.300 0.142 0.000 2.148 87 M CA -0.812 54.530 55.300 0.069 0.000 0.688 87 M CB 0.176 32.811 32.600 0.059 0.000 3.942 87 M HN 0.109 nan 8.290 nan 0.000 0.477 88 H N -1.119 117.958 119.070 0.010 0.000 4.618 88 H HA 0.197 4.753 4.556 -0.000 0.000 0.257 88 H C -1.372 173.969 175.328 0.021 0.000 0.545 88 H CA 1.076 57.134 56.048 0.015 0.000 0.688 88 H CB -0.740 29.028 29.762 0.011 0.000 0.965 88 H HN 1.280 nan 8.280 nan 0.000 0.303 89 T N 2.534 116.655 114.554 -0.722 0.000 2.838 89 T HA 0.579 4.929 4.350 0.000 0.000 0.292 89 T C 1.215 175.572 174.700 -0.572 0.000 1.113 89 T CA -0.264 61.567 62.100 -0.448 0.000 1.008 89 T CB 0.910 69.669 68.868 -0.182 0.000 1.259 89 T HN 0.465 nan 8.240 nan 0.000 0.520 90 L N 1.103 122.181 121.223 -0.241 0.000 2.145 90 L HA 0.612 4.952 4.340 0.000 0.000 0.201 90 L C 0.969 177.785 176.870 -0.090 0.000 1.075 90 L CA 0.316 55.075 54.840 -0.135 0.000 0.773 90 L CB -0.130 41.891 42.059 -0.062 0.000 0.936 90 L HN 0.713 nan 8.230 nan 0.000 0.451 91 A N -0.318 122.458 122.820 -0.073 0.000 2.532 91 A HA 0.553 4.873 4.320 0.000 0.000 0.296 91 A C -0.831 176.728 177.584 -0.041 0.000 1.058 91 A CA -0.412 51.595 52.037 -0.049 0.000 0.729 91 A CB 1.264 20.239 19.000 -0.041 0.000 1.285 91 A HN 0.062 nan 8.150 nan 0.000 0.396 92 S N 1.126 116.803 115.700 -0.039 0.000 2.552 92 S HA 0.880 5.350 4.470 0.000 0.000 0.314 92 S C -0.194 174.306 174.600 -0.166 0.000 1.099 92 S CA 0.022 58.188 58.200 -0.057 0.000 1.070 92 S CB 1.490 64.734 63.200 0.073 0.000 0.998 92 S HN 2.174 nan 8.310 nan 0.000 0.474 93 A N 2.669 125.317 122.820 -0.286 0.000 2.386 93 A HA 0.984 5.304 4.320 0.000 0.000 0.308 93 A C -0.174 177.098 177.584 -0.520 0.000 1.128 93 A CA -0.822 51.032 52.037 -0.306 0.000 0.789 93 A CB 1.737 20.622 19.000 -0.190 0.000 1.325 93 A HN 0.871 nan 8.150 nan 0.000 0.437 94 S N -1.470 114.001 115.700 -0.383 0.000 2.685 94 S HA 0.522 4.992 4.470 0.000 0.000 0.282 94 S C 1.216 175.680 174.600 -0.227 0.000 1.159 94 S CA 0.160 58.133 58.200 -0.378 0.000 0.833 94 S CB 1.419 64.417 63.200 -0.336 0.000 1.151 94 S HN 1.149 nan 8.310 nan 0.000 0.485 95 T N -0.694 113.741 114.554 -0.199 0.000 2.821 95 T HA -0.072 4.278 4.350 0.000 0.000 0.267 95 T C 1.643 176.228 174.700 -0.191 0.000 1.046 95 T CA 1.042 63.050 62.100 -0.153 0.000 1.139 95 T CB -0.250 68.570 68.868 -0.081 0.000 0.871 95 T HN 0.355 nan 8.240 nan 0.000 0.454 96 M N 1.435 120.872 119.600 -0.271 0.000 2.123 96 M HA 0.051 4.531 4.480 0.000 0.000 0.263 96 M C 2.527 178.750 176.300 -0.128 0.000 1.069 96 M CA 1.304 56.471 55.300 -0.221 0.000 1.133 96 M CB -1.335 31.123 32.600 -0.237 0.000 1.356 96 M HN 0.414 nan 8.290 nan 0.000 0.415 97 Q N 0.010 119.735 119.800 -0.125 0.000 2.152 97 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 97 Q C 2.166 178.119 176.000 -0.078 0.000 0.985 97 Q CA 1.137 56.885 55.803 -0.092 0.000 0.863 97 Q CB -0.292 28.382 28.738 -0.106 0.000 0.904 97 Q HN 0.299 nan 8.270 nan 0.000 0.422 98 K N 0.743 121.090 120.400 -0.088 0.000 2.097 98 K HA -0.080 4.240 4.320 0.000 0.000 0.206 98 K C 1.959 178.527 176.600 -0.052 0.000 1.049 98 K CA 1.154 57.400 56.287 -0.068 0.000 0.933 98 K CB -0.131 32.328 32.500 -0.070 0.000 0.717 98 K HN 0.068 nan 8.250 nan 0.000 0.442 99 S N 1.145 116.813 115.700 -0.054 0.000 2.440 99 S HA -0.146 4.324 4.470 0.000 0.000 0.240 99 S C 1.841 176.425 174.600 -0.026 0.000 1.014 99 S CA 1.107 59.285 58.200 -0.036 0.000 0.980 99 S CB -0.207 62.973 63.200 -0.034 0.000 0.775 99 S HN 0.194 nan 8.310 nan 0.000 0.499 100 I N 1.931 122.483 120.570 -0.031 0.000 2.277 100 I HA -0.126 4.044 4.170 0.000 0.000 0.243 100 I C 2.600 178.705 176.117 -0.020 0.000 1.094 100 I CA 1.139 62.426 61.300 -0.022 0.000 1.393 100 I CB -0.923 37.063 38.000 -0.024 0.000 1.078 100 I HN 0.316 nan 8.210 nan 0.000 0.417 101 S N 0.449 116.134 115.700 -0.025 0.000 2.363 101 S HA -0.167 4.303 4.470 0.000 0.000 0.218 101 S C 0.996 175.584 174.600 -0.019 0.000 1.035 101 S CA 1.316 59.502 58.200 -0.023 0.000 1.043 101 S CB -0.224 62.959 63.200 -0.028 0.000 0.986 101 S HN 0.405 nan 8.310 nan 0.000 0.423 102 E N 0.165 120.352 120.200 -0.022 0.000 2.639 102 E HA 0.430 4.780 4.350 0.000 0.000 0.378 102 E C -1.233 175.353 176.600 -0.024 0.000 1.002 102 E CA -0.063 56.326 56.400 -0.019 0.000 0.747 102 E CB 0.566 30.256 29.700 -0.017 0.000 1.571 102 E HN 0.577 nan 8.360 nan 0.000 0.382 103 E N 3.646 123.832 120.200 -0.024 0.000 2.390 103 E HA 0.273 4.623 4.350 0.000 0.000 0.280 103 E C -1.142 175.438 176.600 -0.033 0.000 0.992 103 E CA -0.944 55.438 56.400 -0.032 0.000 0.790 103 E CB 1.035 30.714 29.700 -0.034 0.000 1.248 103 E HN 0.387 nan 8.360 nan 0.000 0.447 104 L N 3.875 125.064 121.223 -0.057 0.000 2.525 104 L HA 0.025 4.365 4.340 0.000 0.000 0.278 104 L C 0.594 177.428 176.870 -0.059 0.000 1.218 104 L CA 0.819 55.608 54.840 -0.085 0.000 0.878 104 L CB 0.409 42.361 42.059 -0.177 0.000 1.127 104 L HN 0.848 nan 8.230 nan 0.000 0.492 105 D N 4.729 125.133 120.400 0.007 0.000 2.127 105 D HA -0.260 4.380 4.640 0.000 0.000 0.206 105 D C 0.750 177.121 176.300 0.119 0.000 0.989 105 D CA 2.131 56.191 54.000 0.100 0.000 0.877 105 D CB -0.354 40.574 40.800 0.213 0.000 1.042 105 D HN 0.777 nan 8.370 nan 0.000 0.455 106 Y N 1.405 121.716 120.300 0.019 0.000 3.057 106 Y HA 0.326 4.876 4.550 0.000 0.000 0.389 106 Y C 0.167 176.083 175.900 0.025 0.000 1.049 106 Y CA -1.290 56.825 58.100 0.025 0.000 1.876 106 Y CB -1.197 37.274 38.460 0.019 0.000 1.918 106 Y HN -0.251 nan 8.280 nan 0.000 0.446 107 S N -0.780 114.840 115.700 -0.134 0.000 2.586 107 S HA 0.377 4.847 4.470 0.000 0.000 0.274 107 S C 0.228 174.809 174.600 -0.032 0.000 1.281 107 S CA -0.750 57.359 58.200 -0.152 0.000 1.035 107 S CB 1.543 64.665 63.200 -0.129 0.000 0.962 107 S HN 0.547 nan 8.310 nan 0.000 0.512 108 S N 1.013 116.693 115.700 -0.034 0.000 2.568 108 S HA 0.214 4.684 4.470 0.000 0.000 0.282 108 S C 0.988 175.602 174.600 0.023 0.000 1.338 108 S CA -0.039 58.161 58.200 0.001 0.000 1.045 108 S CB 0.807 64.002 63.200 -0.009 0.000 0.873 108 S HN 0.885 nan 8.310 nan 0.000 0.516 109 S N 3.295 119.020 115.700 0.042 0.000 2.691 109 S HA 0.308 4.778 4.470 0.000 0.000 0.241 109 S C -1.367 173.261 174.600 0.047 0.000 1.077 109 S CA -0.089 58.162 58.200 0.085 0.000 0.900 109 S CB -0.961 62.388 63.200 0.248 0.000 0.805 109 S HN 0.631 nan 8.310 nan 0.000 0.529 110 P HA 0.001 nan 4.420 nan 0.000 0.222 110 P C 0.069 177.384 177.300 0.024 0.000 1.142 110 P CA 0.951 64.060 63.100 0.015 0.000 0.788 110 P CB -0.424 31.272 31.700 -0.006 0.000 0.767 111 T N 0.215 114.779 114.554 0.017 0.000 2.946 111 T HA -0.056 4.294 4.350 0.000 0.000 0.311 111 T C 1.404 176.116 174.700 0.021 0.000 1.063 111 T CA 0.047 62.156 62.100 0.014 0.000 1.139 111 T CB 0.262 69.132 68.868 0.004 0.000 0.994 111 T HN -0.085 nan 8.240 nan 0.000 0.547 112 I N 2.105 122.688 120.570 0.023 0.000 2.454 112 I HA -0.106 4.064 4.170 0.000 0.000 0.254 112 I C 2.279 178.406 176.117 0.017 0.000 1.156 112 I CA 1.479 62.796 61.300 0.028 0.000 1.433 112 I CB -0.482 37.536 38.000 0.030 0.000 1.082 112 I HN 0.846 nan 8.210 nan 0.000 0.432 113 E N -0.181 120.024 120.200 0.008 0.000 2.160 113 E HA -0.196 4.154 4.350 0.000 0.000 0.195 113 E C 2.053 178.653 176.600 -0.001 0.000 0.991 113 E CA 1.684 58.084 56.400 0.001 0.000 0.810 113 E CB 0.025 29.722 29.700 -0.006 0.000 0.742 113 E HN 0.437 nan 8.360 nan 0.000 0.466 114 V N 0.886 120.801 119.914 0.002 0.000 2.591 114 V HA -0.141 3.979 4.120 0.000 0.000 0.249 114 V C 2.391 178.484 176.094 -0.003 0.000 1.053 114 V CA 1.242 63.541 62.300 -0.001 0.000 1.068 114 V CB -0.522 31.307 31.823 0.010 0.000 0.689 114 V HN 0.398 nan 8.190 nan 0.000 0.462 115 A N 1.966 124.790 122.820 0.007 0.000 1.859 115 A HA -0.306 4.014 4.320 0.000 0.000 0.217 115 A C 2.282 179.865 177.584 -0.002 0.000 1.198 115 A CA 2.581 54.622 52.037 0.006 0.000 0.629 115 A CB -0.580 18.434 19.000 0.023 0.000 0.830 115 A HN 0.715 nan 8.150 nan 0.000 0.446 116 K N -1.231 119.170 120.400 0.003 0.000 2.209 116 K HA -0.128 4.192 4.320 0.000 0.000 0.204 116 K C 1.574 178.169 176.600 -0.010 0.000 1.048 116 K CA 1.387 57.675 56.287 0.002 0.000 0.940 116 K CB -0.132 32.371 32.500 0.005 0.000 0.729 116 K HN 0.194 nan 8.250 nan 0.000 0.451 117 K N 1.077 121.467 120.400 -0.016 0.000 2.103 117 K HA -0.000 4.320 4.320 0.000 0.000 0.204 117 K C 2.138 178.715 176.600 -0.039 0.000 1.052 117 K CA 0.892 57.164 56.287 -0.025 0.000 0.945 117 K CB -0.192 32.293 32.500 -0.026 0.000 0.722 117 K HN 0.086 nan 8.250 nan 0.000 0.443 118 V N 0.400 120.287 119.914 -0.044 0.000 2.871 118 V HA -0.052 4.068 4.120 0.000 0.000 0.256 118 V C 2.204 178.258 176.094 -0.066 0.000 1.082 118 V CA 1.812 64.069 62.300 -0.071 0.000 1.105 118 V CB -0.501 31.273 31.823 -0.082 0.000 0.713 118 V HN 0.349 nan 8.190 nan 0.000 0.473 119 G N 0.666 109.443 108.800 -0.039 0.000 2.623 119 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 119 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 119 G C 1.364 176.252 174.900 -0.020 0.000 1.138 119 G CA 0.725 45.811 45.100 -0.023 0.000 0.794 119 G HN 0.699 nan 8.290 nan 0.000 0.535 120 E N 0.648 120.833 120.200 -0.025 0.000 2.166 120 E HA -0.026 4.324 4.350 0.000 0.000 0.192 120 E C 2.442 179.022 176.600 -0.033 0.000 0.967 120 E CA 0.979 57.366 56.400 -0.023 0.000 0.840 120 E CB -0.506 29.183 29.700 -0.019 0.000 0.795 120 E HN 0.288 nan 8.360 nan 0.000 0.470 121 V N 0.328 120.215 119.914 -0.045 0.000 2.407 121 V HA -0.186 3.934 4.120 0.000 0.000 0.248 121 V C 2.443 178.501 176.094 -0.059 0.000 1.055 121 V CA 1.609 63.877 62.300 -0.053 0.000 1.049 121 V CB -0.768 31.015 31.823 -0.067 0.000 0.662 121 V HN 0.351 nan 8.190 nan 0.000 0.455 122 I N 0.594 121.123 120.570 -0.067 0.000 2.546 122 I HA 0.160 4.330 4.170 0.000 0.000 0.255 122 I C 1.827 177.916 176.117 -0.046 0.000 1.163 122 I CA 0.851 62.109 61.300 -0.069 0.000 1.457 122 I CB -0.271 37.682 38.000 -0.079 0.000 1.092 122 I HN 0.476 nan 8.210 nan 0.000 0.434 123 A N -0.612 122.186 122.820 -0.037 0.000 2.372 123 A HA 0.325 4.645 4.320 0.000 0.000 0.271 123 A C 1.427 178.993 177.584 -0.029 0.000 1.470 123 A CA 0.646 52.665 52.037 -0.030 0.000 0.827 123 A CB 0.349 19.335 19.000 -0.023 0.000 1.405 123 A HN 0.508 nan 8.150 nan 0.000 0.536 124 S N -2.855 112.829 115.700 -0.026 0.000 4.141 124 S HA -0.364 4.106 4.470 0.000 0.000 0.443 124 S C 1.812 176.398 174.600 -0.022 0.000 1.849 124 S CA 2.676 60.862 58.200 -0.024 0.000 4.221 124 S CB -2.001 61.185 63.200 -0.023 0.000 0.370 124 S HN 2.361 nan 8.310 nan 0.000 0.455 125 A N 0.545 123.352 122.820 -0.023 0.000 1.978 125 A HA -0.120 4.200 4.320 0.000 0.000 0.220 125 A C 2.847 180.420 177.584 -0.018 0.000 1.170 125 A CA 2.383 54.408 52.037 -0.019 0.000 0.636 125 A CB -1.530 17.457 19.000 -0.021 0.000 0.810 125 A HN 1.394 nan 8.150 nan 0.000 0.448 126 C N -0.974 118.311 119.300 -0.024 0.000 2.425 126 C HA -0.001 4.459 4.460 0.000 0.000 0.277 126 C C 2.475 177.453 174.990 -0.020 0.000 1.280 126 C CA 1.136 60.140 59.018 -0.024 0.000 1.744 126 C CB -1.423 26.299 27.740 -0.030 0.000 1.989 126 C HN 0.651 nan 8.230 nan 0.000 0.491 127 L N 0.603 121.812 121.223 -0.022 0.000 2.109 127 L HA -0.008 4.332 4.340 0.000 0.000 0.207 127 L C 2.587 179.448 176.870 -0.015 0.000 1.086 127 L CA 1.576 56.402 54.840 -0.022 0.000 0.760 127 L CB -0.613 41.428 42.059 -0.028 0.000 0.910 127 L HN 0.285 nan 8.230 nan 0.000 0.437 128 E N 0.298 120.490 120.200 -0.013 0.000 2.265 128 E HA -0.272 4.078 4.350 0.000 0.000 0.196 128 E C 1.898 178.497 176.600 -0.001 0.000 0.996 128 E CA 0.821 57.216 56.400 -0.008 0.000 0.832 128 E CB -0.114 29.581 29.700 -0.008 0.000 0.756 128 E HN 0.296 nan 8.360 nan 0.000 0.491 129 K N 0.065 120.466 120.400 0.001 0.000 2.280 129 K HA -0.100 4.220 4.320 0.000 0.000 0.202 129 K C 1.247 177.857 176.600 0.016 0.000 1.047 129 K CA 1.456 57.750 56.287 0.013 0.000 0.942 129 K CB 0.031 32.540 32.500 0.015 0.000 0.739 129 K HN 0.194 nan 8.250 nan 0.000 0.457 130 G N -1.303 107.501 108.800 0.007 0.000 4.099 130 G HA2 0.125 4.085 3.960 0.000 0.000 0.114 130 G HA3 0.125 4.085 3.960 0.000 0.000 0.114 130 G C -1.002 173.897 174.900 -0.002 0.000 1.603 130 G CA 0.108 45.212 45.100 0.007 0.000 1.010 130 G HN 0.129 nan 8.290 nan 0.000 0.324 131 I N 2.223 122.791 120.570 -0.004 0.000 2.785 131 I HA 0.379 4.549 4.170 0.000 0.000 0.293 131 I C -0.220 175.886 176.117 -0.019 0.000 1.446 131 I CA 0.273 61.565 61.300 -0.013 0.000 1.028 131 I CB 1.507 39.502 38.000 -0.009 0.000 1.349 131 I HN 0.647 nan 8.210 nan 0.000 0.438 132 T N 4.269 118.801 114.554 -0.035 0.000 2.609 132 T HA 0.060 4.410 4.350 0.000 0.000 0.257 132 T C 0.165 174.849 174.700 -0.027 0.000 1.032 132 T CA 0.213 62.284 62.100 -0.048 0.000 1.244 132 T CB -0.511 68.302 68.868 -0.092 0.000 1.003 132 T HN 0.610 nan 8.240 nan 0.000 0.507 133 K N 3.027 123.419 120.400 -0.012 0.000 3.206 133 K HA 0.443 4.763 4.320 0.000 0.000 0.180 133 K C -1.023 175.580 176.600 0.006 0.000 1.088 133 K CA -0.528 55.765 56.287 0.010 0.000 0.872 133 K CB 1.156 33.661 32.500 0.009 0.000 0.976 133 K HN 0.483 nan 8.250 nan 0.000 0.564 134 V N 0.579 120.498 119.914 0.009 0.000 2.735 134 V HA 0.725 4.845 4.120 0.000 0.000 0.310 134 V C -0.296 175.777 176.094 -0.035 0.000 1.061 134 V CA -0.906 61.380 62.300 -0.023 0.000 0.913 134 V CB 1.757 33.552 31.823 -0.047 0.000 1.005 134 V HN 0.487 nan 8.190 nan 0.000 0.428 135 A N 2.876 125.611 122.820 -0.141 0.000 2.464 135 A HA 0.973 5.293 4.320 0.000 0.000 0.268 135 A C -1.431 175.924 177.584 -0.382 0.000 1.244 135 A CA -0.490 51.347 52.037 -0.333 0.000 0.871 135 A CB 1.143 20.004 19.000 -0.232 0.000 1.400 135 A HN 0.567 nan 8.150 nan 0.000 0.455 136 F N 1.200 121.122 119.950 -0.046 0.000 2.361 136 F HA 0.446 4.973 4.527 -0.000 0.000 0.364 136 F C 0.046 175.833 175.800 -0.023 0.000 1.117 136 F CA -0.655 57.337 58.000 -0.014 0.000 1.071 136 F CB 1.363 40.355 39.000 -0.013 0.000 1.188 136 F HN 0.453 nan 8.300 nan 0.000 0.464 137 D N 4.854 125.350 120.400 0.160 0.000 2.686 137 D HA 0.444 5.084 4.640 0.000 0.000 0.249 137 D C -1.062 175.280 176.300 0.071 0.000 1.260 137 D CA -0.548 53.506 54.000 0.089 0.000 0.910 137 D CB 1.413 42.242 40.800 0.048 0.000 1.323 137 D HN 0.806 nan 8.370 nan 0.000 0.561 138 R N 1.779 122.316 120.500 0.063 0.000 2.725 138 R HA 0.537 4.877 4.340 0.000 0.000 0.276 138 R C -1.096 175.261 176.300 0.096 0.000 1.189 138 R CA -1.101 55.029 56.100 0.051 0.000 1.083 138 R CB 0.671 30.954 30.300 -0.028 0.000 1.262 138 R HN 0.285 nan 8.270 nan 0.000 0.415 139 G N 0.818 109.703 108.800 0.141 0.000 2.866 139 G HA2 0.552 4.512 3.960 0.000 0.000 0.318 139 G HA3 0.552 4.512 3.960 0.000 0.000 0.318 139 G C 0.557 175.594 174.900 0.229 0.000 1.336 139 G CA -0.230 44.963 45.100 0.154 0.000 1.067 139 G HN 1.049 nan 8.290 nan 0.000 0.515 140 G N 0.594 109.526 108.800 0.221 0.000 3.272 140 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 140 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 140 G C -0.390 174.478 174.900 -0.053 0.000 0.952 140 G CA -0.490 44.692 45.100 0.137 0.000 0.833 140 G HN 0.454 nan 8.290 nan 0.000 0.608 141 Y N 1.185 121.450 120.300 -0.058 0.000 2.402 141 Y HA 0.510 5.060 4.550 -0.000 0.000 0.332 141 Y C -2.204 173.549 175.900 -0.244 0.000 0.960 141 Y CA -2.892 55.149 58.100 -0.098 0.000 1.228 141 Y CB 1.728 40.164 38.460 -0.040 0.000 1.120 141 Y HN -0.105 nan 8.280 nan 0.000 0.491 142 P HA -0.025 nan 4.420 nan 0.000 0.232 142 P C -0.594 176.391 177.300 -0.525 0.000 1.606 142 P CA 0.836 63.644 63.100 -0.487 0.000 1.105 142 P CB -0.438 31.032 31.700 -0.383 0.000 1.919 143 Y N -0.983 119.226 120.300 -0.151 0.000 2.730 143 Y HA -0.397 4.153 4.550 -0.000 0.000 0.479 143 Y C 1.791 177.644 175.900 -0.079 0.000 1.088 143 Y CA 2.267 60.299 58.100 -0.113 0.000 2.941 143 Y CB -2.401 35.999 38.460 -0.100 0.000 1.051 143 Y HN 0.544 nan 8.280 nan 0.000 0.592 144 H N 1.782 120.994 119.070 0.236 0.000 2.606 144 H HA 0.464 5.020 4.556 0.000 0.000 0.283 144 H C 1.097 176.504 175.328 0.132 0.000 1.084 144 H CA 0.060 56.193 56.048 0.141 0.000 1.191 144 H CB -0.955 28.874 29.762 0.111 0.000 1.289 144 H HN 0.641 nan 8.280 nan 0.000 0.628 145 G N 0.374 109.270 108.800 0.161 0.000 2.647 145 G HA2 -0.034 3.926 3.960 0.000 0.000 0.271 145 G HA3 -0.034 3.926 3.960 0.000 0.000 0.271 145 G C 0.714 175.789 174.900 0.292 0.000 1.300 145 G CA -0.849 44.427 45.100 0.293 0.000 0.997 145 G HN 0.359 nan 8.290 nan 0.000 0.533 146 R N -0.204 120.512 120.500 0.360 0.000 2.366 146 R HA -0.051 4.289 4.340 0.000 0.000 0.201 146 R C 1.745 178.107 176.300 0.104 0.000 1.057 146 R CA 0.692 56.925 56.100 0.221 0.000 1.086 146 R CB -0.852 29.593 30.300 0.242 0.000 0.914 146 R HN 0.455 nan 8.270 nan 0.000 0.476 147 V N -2.721 117.216 119.914 0.039 0.000 3.528 147 V HA 0.065 4.185 4.120 0.000 0.000 0.294 147 V C 1.857 177.946 176.094 -0.007 0.000 1.404 147 V CA 0.004 62.251 62.300 -0.089 0.000 1.065 147 V CB 0.123 31.743 31.823 -0.338 0.000 0.904 147 V HN 0.103 nan 8.190 nan 0.000 0.435 148 K N 2.398 122.827 120.400 0.048 0.000 2.147 148 K HA 0.060 4.380 4.320 0.000 0.000 0.205 148 K C 1.906 178.531 176.600 0.041 0.000 1.049 148 K CA 1.881 58.200 56.287 0.053 0.000 0.936 148 K CB -0.439 32.121 32.500 0.099 0.000 0.722 148 K HN 0.481 nan 8.250 nan 0.000 0.446 149 A N 1.443 124.288 122.820 0.042 0.000 2.030 149 A HA 0.171 4.491 4.320 0.000 0.000 0.215 149 A C 2.107 179.712 177.584 0.034 0.000 1.164 149 A CA 0.175 52.233 52.037 0.035 0.000 0.697 149 A CB -0.295 18.724 19.000 0.031 0.000 0.827 149 A HN 0.217 nan 8.150 nan 0.000 0.457 150 L N -0.700 120.540 121.223 0.028 0.000 2.056 150 L HA -0.148 4.192 4.340 0.000 0.000 0.207 150 L C 3.000 179.918 176.870 0.081 0.000 1.078 150 L CA 1.206 56.064 54.840 0.030 0.000 0.749 150 L CB -0.499 41.560 42.059 -0.001 0.000 0.901 150 L HN 0.410 nan 8.230 nan 0.000 0.433 151 A N -0.737 122.153 122.820 0.116 0.000 1.970 151 A HA -0.212 4.108 4.320 0.000 0.000 0.216 151 A C 2.115 179.838 177.584 0.232 0.000 1.170 151 A CA 1.516 53.710 52.037 0.262 0.000 0.645 151 A CB -0.434 18.684 19.000 0.197 0.000 0.816 151 A HN 0.417 nan 8.150 nan 0.000 0.447 152 D N 0.369 120.835 120.400 0.110 0.000 2.144 152 D HA -0.043 4.597 4.640 0.000 0.000 0.200 152 D C 2.027 178.373 176.300 0.076 0.000 0.978 152 D CA 1.217 55.266 54.000 0.082 0.000 0.833 152 D CB -0.072 40.754 40.800 0.043 0.000 0.961 152 D HN 0.310 nan 8.370 nan 0.000 0.470 153 A N 0.848 123.706 122.820 0.063 0.000 1.972 153 A HA -0.009 4.311 4.320 0.000 0.000 0.219 153 A C 2.353 179.961 177.584 0.040 0.000 1.169 153 A CA 1.887 53.947 52.037 0.039 0.000 0.635 153 A CB -0.576 18.438 19.000 0.023 0.000 0.810 153 A HN 0.317 nan 8.150 nan 0.000 0.446 154 A N -0.261 122.602 122.820 0.072 0.000 2.014 154 A HA -0.069 4.251 4.320 0.000 0.000 0.218 154 A C 2.065 179.670 177.584 0.037 0.000 1.163 154 A CA 1.075 53.144 52.037 0.052 0.000 0.652 154 A CB -0.336 18.712 19.000 0.080 0.000 0.808 154 A HN 0.531 nan 8.150 nan 0.000 0.449 155 R N -0.823 119.721 120.500 0.073 0.000 2.313 155 R HA 0.023 4.363 4.340 0.000 0.000 0.199 155 R C 1.325 177.634 176.300 0.014 0.000 0.958 155 R CA 0.907 57.035 56.100 0.047 0.000 1.047 155 R CB 0.092 30.444 30.300 0.087 0.000 0.955 155 R HN 0.504 nan 8.270 nan 0.000 0.481 156 E N 1.053 121.260 120.200 0.011 0.000 2.447 156 E HA -0.045 4.305 4.350 0.000 0.000 0.204 156 E C 1.100 177.693 176.600 -0.012 0.000 0.977 156 E CA 0.620 57.020 56.400 -0.000 0.000 0.950 156 E CB 0.422 30.124 29.700 0.004 0.000 0.975 156 E HN 0.167 nan 8.360 nan 0.000 0.496 157 K N -2.053 118.336 120.400 -0.018 0.000 2.348 157 K HA 0.423 4.743 4.320 0.000 0.000 0.194 157 K C 1.308 177.884 176.600 -0.039 0.000 1.052 157 K CA 0.955 57.226 56.287 -0.026 0.000 1.004 157 K CB 0.693 33.178 32.500 -0.025 0.000 0.873 157 K HN 0.070 nan 8.250 nan 0.000 0.523 158 G N 0.125 108.894 108.800 -0.053 0.000 3.611 158 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 158 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 158 G C -0.892 173.931 174.900 -0.128 0.000 1.023 158 G CA -0.284 44.770 45.100 -0.076 0.000 0.887 158 G HN 0.131 nan 8.290 nan 0.000 0.420 159 L N 2.815 123.950 121.223 -0.148 0.000 2.615 159 L HA 0.454 4.794 4.340 0.000 0.000 0.271 159 L C -0.341 176.340 176.870 -0.315 0.000 1.183 159 L CA 0.440 55.114 54.840 -0.275 0.000 0.933 159 L CB 0.305 42.239 42.059 -0.208 0.000 1.199 159 L HN 0.287 nan 8.230 nan 0.000 0.487 160 Q N 5.051 124.536 119.800 -0.525 0.000 2.347 160 Q HA 0.548 4.888 4.340 0.000 0.000 0.271 160 Q C -1.289 174.353 176.000 -0.596 0.000 1.064 160 Q CA -0.359 55.225 55.803 -0.364 0.000 0.800 160 Q CB 2.459 31.090 28.738 -0.178 0.000 1.304 160 Q HN 0.519 nan 8.270 nan 0.000 0.438 161 F N 0.000 120.024 119.950 0.123 0.000 2.286 161 F HA 0.000 4.527 4.527 0.000 0.000 0.279 161 F CA 0.000 58.079 58.000 0.132 0.000 1.383 161 F CB 0.000 39.141 39.000 0.234 0.000 1.145 161 F HN 0.000 nan 8.300 nan 0.000 0.574