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 3lme_1_E DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.630 174.600 0.051 0.000 1.055 28 S CA 0.000 58.225 58.200 0.041 0.000 1.107 28 S CB 0.000 63.217 63.200 0.028 0.000 0.593 29 L N -0.514 120.739 121.223 0.050 0.000 2.476 29 L HA 0.768 5.108 4.340 0.000 0.000 0.264 29 L C 0.125 177.031 176.870 0.059 0.000 1.224 29 L CA 0.146 55.026 54.840 0.067 0.000 0.821 29 L CB -0.031 42.063 42.059 0.058 0.000 1.101 29 L HN 0.786 nan 8.230 nan 0.000 0.488 30 K N 2.474 122.918 120.400 0.072 0.000 2.545 30 K HA 0.433 4.753 4.320 0.000 0.000 0.252 30 K C -1.262 175.376 176.600 0.065 0.000 0.948 30 K CA -0.564 55.758 56.287 0.057 0.000 0.827 30 K CB 1.194 33.726 32.500 0.053 0.000 1.128 30 K HN 0.671 nan 8.250 nan 0.000 0.429 31 I N 5.785 126.386 120.570 0.050 0.000 2.471 31 I HA 0.120 4.290 4.170 0.000 0.000 0.286 31 I C 0.919 177.064 176.117 0.047 0.000 1.079 31 I CA -0.428 60.904 61.300 0.054 0.000 1.398 31 I CB 0.500 38.523 38.000 0.038 0.000 1.403 31 I HN 0.461 nan 8.210 nan 0.000 0.530 32 I N 6.147 126.753 120.570 0.059 0.000 2.576 32 I HA 0.032 4.202 4.170 0.000 0.000 0.288 32 I C 1.048 177.183 176.117 0.031 0.000 1.126 32 I CA -0.046 61.280 61.300 0.044 0.000 1.362 32 I CB 0.211 38.241 38.000 0.049 0.000 1.419 32 I HN 0.617 nan 8.210 nan 0.000 0.533 33 A N 8.914 131.744 122.820 0.016 0.000 2.511 33 A HA 0.335 4.655 4.320 0.000 0.000 0.242 33 A C -2.017 175.571 177.584 0.006 0.000 1.069 33 A CA -0.936 51.104 52.037 0.005 0.000 0.763 33 A CB -0.510 18.490 19.000 -0.001 0.000 1.001 33 A HN 0.469 nan 8.150 nan 0.000 0.498 34 P HA 0.281 nan 4.420 nan 0.000 0.269 34 P C -0.049 177.251 177.300 0.002 0.000 1.211 34 P CA 0.319 63.421 63.100 0.003 0.000 0.781 34 P CB 0.564 32.258 31.700 -0.010 0.000 0.877 35 T N -0.258 114.299 114.554 0.006 0.000 2.885 35 T HA 0.113 4.463 4.350 0.000 0.000 0.322 35 T C 0.392 175.095 174.700 0.005 0.000 1.387 35 T CA -0.385 61.717 62.100 0.003 0.000 1.041 35 T CB 0.947 69.815 68.868 0.001 0.000 1.287 35 T HN 0.457 nan 8.240 nan 0.000 0.491 36 D N 1.252 121.654 120.400 0.002 0.000 2.271 36 D HA -0.128 4.512 4.640 0.000 0.000 0.207 36 D C 1.100 177.404 176.300 0.007 0.000 0.983 36 D CA 1.274 55.276 54.000 0.004 0.000 0.878 36 D CB 0.153 40.953 40.800 0.001 0.000 0.920 36 D HN 0.237 nan 8.370 nan 0.000 0.479 37 K N -0.913 119.490 120.400 0.006 0.000 2.374 37 K HA 0.229 4.549 4.320 0.000 0.000 0.196 37 K C -0.069 176.541 176.600 0.017 0.000 1.023 37 K CA 0.080 56.371 56.287 0.007 0.000 1.103 37 K CB 0.910 33.408 32.500 -0.003 0.000 0.848 37 K HN 0.009 nan 8.250 nan 0.000 0.528 38 T N 0.070 114.638 114.554 0.024 0.000 2.924 38 T HA 0.341 4.691 4.350 0.000 0.000 0.291 38 T C -0.442 174.292 174.700 0.057 0.000 1.045 38 T CA -0.718 61.405 62.100 0.038 0.000 1.015 38 T CB 1.347 70.234 68.868 0.032 0.000 1.103 38 T HN -0.133 nan 8.240 nan 0.000 0.496 39 I N 1.937 122.560 120.570 0.088 0.000 3.060 39 I HA 0.180 4.350 4.170 0.000 0.000 0.285 39 I C 0.420 176.604 176.117 0.112 0.000 1.190 39 I CA 0.397 61.772 61.300 0.123 0.000 1.363 39 I CB 1.372 39.480 38.000 0.180 0.000 1.396 39 I HN 0.583 nan 8.210 nan 0.000 0.607 40 T N 6.692 121.308 114.554 0.104 0.000 2.842 40 T HA 0.324 4.674 4.350 0.000 0.000 0.308 40 T C -2.259 172.395 174.700 -0.077 0.000 1.041 40 T CA -1.052 61.058 62.100 0.017 0.000 0.964 40 T CB 1.144 70.011 68.868 -0.002 0.000 0.972 40 T HN 0.386 nan 8.240 nan 0.000 0.460 41 P HA 0.098 nan 4.420 nan 0.000 0.263 41 P C 0.468 177.384 177.300 -0.641 0.000 1.195 41 P CA 0.010 62.603 63.100 -0.845 0.000 0.762 41 P CB 0.777 32.045 31.700 -0.720 0.000 0.799 42 S N 1.503 116.770 115.700 -0.721 0.000 2.559 42 S HA 0.344 4.814 4.470 0.000 0.000 0.226 42 S C 0.912 175.344 174.600 -0.279 0.000 1.030 42 S CA 0.295 58.317 58.200 -0.297 0.000 0.956 42 S CB 0.236 63.422 63.200 -0.024 0.000 0.900 42 S HN 0.559 nan 8.310 nan 0.000 0.510 43 G N 1.510 109.985 108.800 -0.541 0.000 3.252 43 G HA2 0.474 4.434 3.960 0.000 0.000 0.181 43 G HA3 0.474 4.434 3.960 0.000 0.000 0.181 43 G C -0.459 174.252 174.900 -0.316 0.000 1.187 43 G CA 0.088 45.064 45.100 -0.206 0.000 0.886 43 G HN 0.400 nan 8.290 nan 0.000 0.615 44 T N -0.750 113.814 114.554 0.015 0.000 3.766 44 T HA 0.493 4.843 4.350 0.000 0.000 0.327 44 T C -0.360 174.467 174.700 0.211 0.000 1.595 44 T CA -0.498 61.630 62.100 0.047 0.000 1.204 44 T CB -1.029 67.889 68.868 0.084 0.000 1.245 44 T HN 0.699 nan 8.240 nan 0.000 0.875 45 W N 0.015 121.321 121.300 0.011 0.000 2.982 45 W HA 0.609 5.269 4.660 0.000 0.000 0.344 45 W C -1.345 175.187 176.519 0.021 0.000 1.215 45 W CA -1.021 56.334 57.345 0.017 0.000 1.182 45 W CB 0.530 30.005 29.460 0.024 0.000 1.437 45 W HN 0.436 nan 8.180 nan 0.000 0.570 46 S N -0.045 115.846 115.700 0.317 0.000 2.704 46 S HA 0.571 5.041 4.470 0.000 0.000 0.296 46 S C 0.830 175.658 174.600 0.380 0.000 1.138 46 S CA -0.428 57.881 58.200 0.183 0.000 0.875 46 S CB 1.883 65.133 63.200 0.084 0.000 1.151 46 S HN 0.835 nan 8.310 nan 0.000 0.500 47 I N -1.580 119.154 120.570 0.273 0.000 2.406 47 I HA 0.471 4.641 4.170 0.000 0.000 0.249 47 I C 0.879 177.125 176.117 0.216 0.000 1.122 47 I CA 0.757 62.232 61.300 0.292 0.000 1.431 47 I CB -0.803 37.324 38.000 0.211 0.000 1.087 47 I HN 0.892 nan 8.210 nan 0.000 0.424 48 G N 0.355 109.263 108.800 0.181 0.000 2.349 48 G HA2 0.648 4.608 3.960 0.000 0.000 0.294 48 G HA3 0.648 4.608 3.960 0.000 0.000 0.294 48 G C -2.116 172.885 174.900 0.168 0.000 1.380 48 G CA -0.152 45.060 45.100 0.186 0.000 0.811 48 G HN 0.526 nan 8.290 nan 0.000 0.519 49 A N -0.452 122.500 122.820 0.220 0.000 2.498 49 A HA 0.913 5.233 4.320 0.000 0.000 0.298 49 A C -0.604 177.137 177.584 0.262 0.000 1.075 49 A CA -0.723 51.437 52.037 0.204 0.000 0.714 49 A CB 2.136 21.240 19.000 0.173 0.000 1.299 49 A HN 1.089 nan 8.150 nan 0.000 0.407 50 R N 0.737 121.356 120.500 0.197 0.000 2.255 50 R HA 0.693 5.033 4.340 0.000 0.000 0.326 50 R C -0.690 175.748 176.300 0.230 0.000 0.986 50 R CA 0.425 56.644 56.100 0.199 0.000 0.847 50 R CB 1.199 31.568 30.300 0.114 0.000 1.111 50 R HN 1.191 nan 8.270 nan 0.000 0.452 51 A N 3.865 126.882 122.820 0.329 0.000 2.357 51 A HA 0.613 4.933 4.320 0.000 0.000 0.295 51 A C 0.672 178.455 177.584 0.332 0.000 1.121 51 A CA -0.184 52.042 52.037 0.315 0.000 0.742 51 A CB 0.953 20.191 19.000 0.397 0.000 1.181 51 A HN 1.018 nan 8.150 nan 0.000 0.454 52 G N 2.236 111.171 108.800 0.225 0.000 2.698 52 G HA2 -0.374 3.586 3.960 0.000 0.000 0.337 52 G HA3 -0.374 3.586 3.960 0.000 0.000 0.337 52 G C 0.532 175.537 174.900 0.175 0.000 1.286 52 G CA 1.067 46.286 45.100 0.199 0.000 1.000 52 G HN 0.698 nan 8.290 nan 0.000 0.547 53 D N 0.655 121.172 120.400 0.196 0.000 2.349 53 D HA 0.238 4.878 4.640 0.000 0.000 0.224 53 D C 0.697 176.924 176.300 -0.121 0.000 1.029 53 D CA 0.520 54.496 54.000 -0.038 0.000 0.879 53 D CB 0.045 40.748 40.800 -0.161 0.000 0.906 53 D HN 0.179 nan 8.370 nan 0.000 0.528 54 F N -0.176 119.848 119.950 0.124 0.000 2.497 54 F HA 0.432 4.959 4.527 0.000 0.000 0.331 54 F C 0.286 176.087 175.800 0.002 0.000 1.060 54 F CA -0.959 57.067 58.000 0.044 0.000 0.989 54 F CB 1.824 40.794 39.000 -0.050 0.000 1.245 54 F HN -0.430 nan 8.300 nan 0.000 0.486 55 V N 2.228 122.201 119.914 0.097 0.000 2.569 55 V HA 0.356 4.477 4.120 0.000 0.000 0.301 55 V C -1.310 174.818 176.094 0.056 0.000 1.044 55 V CA -0.898 61.480 62.300 0.131 0.000 0.874 55 V CB 1.710 33.590 31.823 0.096 0.000 1.002 55 V HN 0.476 nan 8.190 nan 0.000 0.424 56 F N 5.301 125.403 119.950 0.254 0.000 2.403 56 F HA 0.583 5.110 4.527 0.000 0.000 0.355 56 F C 0.062 175.978 175.800 0.195 0.000 1.119 56 F CA -0.673 57.463 58.000 0.226 0.000 1.007 56 F CB 1.382 40.471 39.000 0.149 0.000 1.194 56 F HN 0.188 nan 8.300 nan 0.000 0.443 57 I N 2.914 123.702 120.570 0.364 0.000 2.353 57 I HA 0.307 4.477 4.170 0.000 0.000 0.293 57 I C 1.017 177.265 176.117 0.219 0.000 0.992 57 I CA -0.308 61.149 61.300 0.262 0.000 1.268 57 I CB 0.851 39.004 38.000 0.254 0.000 1.387 57 I HN 0.627 nan 8.210 nan 0.000 0.478 58 G N 4.245 113.151 108.800 0.178 0.000 2.590 58 G HA2 0.300 4.260 3.960 0.000 0.000 0.276 58 G HA3 0.300 4.260 3.960 0.000 0.000 0.276 58 G C 0.381 175.306 174.900 0.042 0.000 1.337 58 G CA -0.357 44.812 45.100 0.117 0.000 1.030 58 G HN 0.797 nan 8.290 nan 0.000 0.534 59 G N -0.593 108.177 108.800 -0.049 0.000 2.361 59 G HA2 0.447 4.408 3.960 0.000 0.000 0.260 59 G HA3 0.447 4.408 3.960 0.000 0.000 0.260 59 G C -0.031 174.768 174.900 -0.168 0.000 1.261 59 G CA -0.416 44.615 45.100 -0.115 0.000 0.897 59 G HN 0.281 nan 8.290 nan 0.000 0.499 60 M N 2.479 121.977 119.600 -0.169 0.000 2.364 60 M HA 0.375 4.855 4.480 0.000 0.000 0.334 60 M C -0.284 175.861 176.300 -0.259 0.000 1.107 60 M CA -0.531 54.691 55.300 -0.131 0.000 0.988 60 M CB 1.851 34.418 32.600 -0.055 0.000 1.673 60 M HN 0.537 nan 8.290 nan 0.000 0.441 61 H N -0.021 119.012 119.070 -0.062 0.000 2.710 61 H HA 0.388 4.944 4.556 0.000 0.000 0.361 61 H C 0.402 175.722 175.328 -0.013 0.000 1.175 61 H CA -0.659 55.361 56.048 -0.045 0.000 1.206 61 H CB 1.592 31.320 29.762 -0.057 0.000 1.750 61 H HN 0.887 nan 8.280 nan 0.000 0.553 62 G N 1.724 110.600 108.800 0.126 0.000 3.008 62 G HA2 0.167 4.127 3.960 0.000 0.000 0.272 62 G HA3 0.167 4.127 3.960 0.000 0.000 0.272 62 G C 0.295 175.243 174.900 0.081 0.000 0.764 62 G CA -0.160 44.995 45.100 0.092 0.000 2.029 62 G HN 0.558 nan 8.290 nan 0.000 0.587 63 T N -1.524 113.080 114.554 0.083 0.000 2.932 63 T HA 0.490 4.840 4.350 0.000 0.000 0.289 63 T C -0.683 174.051 174.700 0.058 0.000 1.039 63 T CA -0.926 61.210 62.100 0.060 0.000 1.024 63 T CB 2.460 71.359 68.868 0.051 0.000 1.090 63 T HN 0.098 nan 8.240 nan 0.000 0.496 64 D N -0.180 120.248 120.400 0.046 0.000 2.317 64 D HA 0.227 4.867 4.640 0.000 0.000 0.252 64 D C 1.702 178.031 176.300 0.048 0.000 1.174 64 D CA -0.811 53.215 54.000 0.043 0.000 0.866 64 D CB 1.038 41.858 40.800 0.034 0.000 1.127 64 D HN 0.658 nan 8.370 nan 0.000 0.467 65 R N 2.234 122.764 120.500 0.050 0.000 2.127 65 R HA -0.123 4.217 4.340 0.000 0.000 0.238 65 R C 1.187 177.513 176.300 0.043 0.000 1.134 65 R CA 1.072 57.205 56.100 0.054 0.000 0.975 65 R CB -0.575 29.755 30.300 0.049 0.000 0.865 65 R HN 0.329 nan 8.270 nan 0.000 0.447 66 V N 1.177 121.111 119.914 0.033 0.000 2.302 66 V HA -0.148 3.972 4.120 0.000 0.000 0.243 66 V C 2.487 178.596 176.094 0.025 0.000 1.036 66 V CA 2.117 64.432 62.300 0.025 0.000 1.020 66 V CB -0.193 31.641 31.823 0.020 0.000 0.657 66 V HN 0.696 nan 8.190 nan 0.000 0.453 67 T N -2.945 111.624 114.554 0.026 0.000 3.044 67 T HA 0.291 4.641 4.350 0.000 0.000 0.250 67 T C 1.638 176.353 174.700 0.026 0.000 1.081 67 T CA 1.053 63.166 62.100 0.022 0.000 1.040 67 T CB 0.686 69.565 68.868 0.019 0.000 0.962 67 T HN 0.942 nan 8.240 nan 0.000 0.506 68 G N 1.776 110.597 108.800 0.034 0.000 2.189 68 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 68 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 68 G C 0.118 175.033 174.900 0.025 0.000 0.975 68 G CA 0.590 45.714 45.100 0.039 0.000 0.644 68 G HN 0.687 nan 8.290 nan 0.000 0.537 69 K N -0.097 120.315 120.400 0.020 0.000 2.219 69 K HA 0.508 4.828 4.320 0.000 0.000 0.258 69 K C 0.988 177.597 176.600 0.014 0.000 1.008 69 K CA -0.357 55.937 56.287 0.012 0.000 0.928 69 K CB 0.466 32.974 32.500 0.013 0.000 0.983 69 K HN 0.252 nan 8.250 nan 0.000 0.484 70 M N 2.113 121.716 119.600 0.006 0.000 2.233 70 M HA 0.054 4.534 4.480 0.000 0.000 0.350 70 M C -0.227 176.085 176.300 0.021 0.000 1.176 70 M CA -0.507 54.801 55.300 0.013 0.000 1.150 70 M CB 0.897 33.499 32.600 0.002 0.000 1.530 70 M HN 0.249 nan 8.290 nan 0.000 0.459 71 V N 1.551 121.483 119.914 0.030 0.000 2.963 71 V HA 0.041 4.162 4.120 0.000 0.000 0.306 71 V C 0.046 176.157 176.094 0.028 0.000 1.077 71 V CA -0.458 61.860 62.300 0.031 0.000 1.124 71 V CB 0.279 32.125 31.823 0.038 0.000 0.987 71 V HN 0.661 nan 8.190 nan 0.000 0.487 72 D N 1.783 122.200 120.400 0.028 0.000 2.210 72 D HA 0.557 5.197 4.640 0.000 0.000 0.249 72 D C 0.462 176.783 176.300 0.035 0.000 1.078 72 D CA 1.228 55.246 54.000 0.029 0.000 0.875 72 D CB 1.418 42.233 40.800 0.026 0.000 1.175 72 D HN 1.156 nan 8.370 nan 0.000 0.440 73 G N 2.690 111.515 108.800 0.040 0.000 3.039 73 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 73 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 73 G C 0.599 175.535 174.900 0.060 0.000 1.066 73 G CA -0.618 44.513 45.100 0.052 0.000 0.774 73 G HN 0.377 nan 8.290 nan 0.000 0.591 74 D N 0.799 121.252 120.400 0.089 0.000 2.204 74 D HA -0.194 4.446 4.640 0.000 0.000 0.189 74 D C 1.892 178.246 176.300 0.090 0.000 1.006 74 D CA 1.929 55.999 54.000 0.116 0.000 0.855 74 D CB -0.017 40.927 40.800 0.241 0.000 0.946 74 D HN 0.814 nan 8.370 nan 0.000 0.448 75 E N 0.317 120.570 120.200 0.089 0.000 2.072 75 E HA -0.099 4.251 4.350 0.000 0.000 0.191 75 E C 2.065 178.702 176.600 0.063 0.000 0.985 75 E CA 0.981 57.425 56.400 0.074 0.000 0.801 75 E CB -0.035 29.700 29.700 0.059 0.000 0.750 75 E HN 0.209 nan 8.360 nan 0.000 0.452 76 A N 1.362 124.215 122.820 0.055 0.000 1.933 76 A HA -0.193 4.127 4.320 0.000 0.000 0.218 76 A C 2.183 179.804 177.584 0.062 0.000 1.175 76 A CA 1.525 53.593 52.037 0.052 0.000 0.628 76 A CB -0.542 18.484 19.000 0.043 0.000 0.814 76 A HN 0.204 nan 8.150 nan 0.000 0.444 77 R N -0.440 120.093 120.500 0.055 0.000 2.073 77 R HA -0.090 4.250 4.340 0.000 0.000 0.234 77 R C 1.880 178.226 176.300 0.077 0.000 1.134 77 R CA 1.846 57.977 56.100 0.052 0.000 0.952 77 R CB -0.367 29.946 30.300 0.022 0.000 0.850 77 R HN 0.544 nan 8.270 nan 0.000 0.433 78 I N 0.179 120.803 120.570 0.089 0.000 2.439 78 I HA -0.195 3.975 4.170 0.000 0.000 0.251 78 I C 2.524 178.804 176.117 0.272 0.000 1.139 78 I CA 0.775 62.176 61.300 0.169 0.000 1.438 78 I CB -0.138 37.957 38.000 0.159 0.000 1.085 78 I HN 0.108 nan 8.210 nan 0.000 0.427 79 R N 1.212 121.812 120.500 0.167 0.000 2.075 79 R HA -0.166 4.174 4.340 0.000 0.000 0.232 79 R C 2.260 178.669 176.300 0.181 0.000 1.126 79 R CA 1.480 57.673 56.100 0.156 0.000 0.963 79 R CB -0.385 29.958 30.300 0.072 0.000 0.858 79 R HN 0.018 nan 8.270 nan 0.000 0.435 80 R N 0.279 120.859 120.500 0.133 0.000 2.073 80 R HA -0.047 4.293 4.340 0.000 0.000 0.234 80 R C 2.213 178.591 176.300 0.129 0.000 1.134 80 R CA 2.114 58.281 56.100 0.112 0.000 0.952 80 R CB -0.709 29.641 30.300 0.082 0.000 0.850 80 R HN 0.401 nan 8.270 nan 0.000 0.433 81 M N -0.899 118.782 119.600 0.135 0.000 2.110 81 M HA -0.265 4.215 4.480 0.000 0.000 0.257 81 M C 1.730 178.075 176.300 0.074 0.000 1.071 81 M CA 2.132 57.479 55.300 0.079 0.000 1.096 81 M CB -0.328 32.297 32.600 0.043 0.000 1.300 81 M HN 0.189 nan 8.290 nan 0.000 0.411 82 F N 0.485 120.482 119.950 0.079 0.000 2.171 82 F HA -0.263 4.264 4.527 0.000 0.000 0.300 82 F C 2.156 177.999 175.800 0.073 0.000 1.090 82 F CA 1.438 59.504 58.000 0.110 0.000 1.293 82 F CB -0.466 38.618 39.000 0.139 0.000 1.013 82 F HN 0.260 nan 8.300 nan 0.000 0.486 83 D N -0.132 120.403 120.400 0.225 0.000 2.097 83 D HA -0.142 4.498 4.640 0.000 0.000 0.197 83 D C 1.833 178.181 176.300 0.079 0.000 0.984 83 D CA 1.171 55.241 54.000 0.118 0.000 0.826 83 D CB -0.658 40.195 40.800 0.088 0.000 0.973 83 D HN 0.344 nan 8.370 nan 0.000 0.460 84 N N 0.296 119.044 118.700 0.081 0.000 2.043 84 N HA -0.174 4.566 4.740 0.000 0.000 0.193 84 N C 1.946 177.489 175.510 0.055 0.000 1.037 84 N CA 0.951 54.039 53.050 0.064 0.000 0.851 84 N CB -0.138 38.390 38.487 0.069 0.000 1.027 84 N HN 0.113 nan 8.380 nan 0.000 0.422 85 M N 1.006 120.640 119.600 0.056 0.000 2.082 85 M HA -0.187 4.293 4.480 0.000 0.000 0.258 85 M C 1.819 178.149 176.300 0.049 0.000 1.069 85 M CA 1.624 56.965 55.300 0.069 0.000 1.102 85 M CB -0.065 32.577 32.600 0.070 0.000 1.336 85 M HN 0.164 nan 8.290 nan 0.000 0.404 86 L N -0.150 121.109 121.223 0.060 0.000 2.141 86 L HA -0.111 4.229 4.340 0.000 0.000 0.209 86 L C 2.735 179.562 176.870 -0.072 0.000 1.094 86 L CA 0.897 55.729 54.840 -0.014 0.000 0.763 86 L CB -0.839 41.225 42.059 0.010 0.000 0.908 86 L HN 0.420 nan 8.230 nan 0.000 0.437 87 A N 0.185 122.989 122.820 -0.027 0.000 1.858 87 A HA -0.195 4.125 4.320 0.000 0.000 0.216 87 A C 2.549 180.108 177.584 -0.042 0.000 1.190 87 A CA 1.772 53.792 52.037 -0.028 0.000 0.617 87 A CB -0.807 18.195 19.000 0.003 0.000 0.827 87 A HN 0.379 nan 8.150 nan 0.000 0.443 88 A N -0.160 122.646 122.820 -0.024 0.000 1.908 88 A HA 0.095 4.416 4.320 0.000 0.000 0.218 88 A C 2.514 180.041 177.584 -0.094 0.000 1.181 88 A CA 2.364 54.388 52.037 -0.021 0.000 0.627 88 A CB -1.065 17.951 19.000 0.027 0.000 0.818 88 A HN 1.118 nan 8.150 nan 0.000 0.445 89 A N -0.860 121.835 122.820 -0.207 0.000 1.902 89 A HA -0.168 4.152 4.320 0.000 0.000 0.217 89 A C 2.074 179.486 177.584 -0.287 0.000 1.181 89 A CA 1.773 53.559 52.037 -0.419 0.000 0.623 89 A CB -0.451 17.981 19.000 -0.947 0.000 0.818 89 A HN 0.488 nan 8.150 nan 0.000 0.443 90 E N 0.309 120.389 120.200 -0.200 0.000 2.110 90 E HA -0.131 4.219 4.350 0.000 0.000 0.193 90 E C 2.149 178.691 176.600 -0.096 0.000 0.988 90 E CA 1.128 57.446 56.400 -0.136 0.000 0.804 90 E CB -0.321 29.319 29.700 -0.100 0.000 0.745 90 E HN 0.484 nan 8.360 nan 0.000 0.458 91 A N 0.588 123.361 122.820 -0.077 0.000 2.076 91 A HA -0.042 4.278 4.320 0.000 0.000 0.220 91 A C 2.054 179.611 177.584 -0.045 0.000 1.160 91 A CA 1.666 53.675 52.037 -0.047 0.000 0.653 91 A CB -0.258 18.726 19.000 -0.027 0.000 0.801 91 A HN 0.248 nan 8.150 nan 0.000 0.455 92 A N -2.011 120.769 122.820 -0.066 0.000 2.465 92 A HA 0.475 4.795 4.320 0.000 0.000 0.255 92 A C 1.430 178.975 177.584 -0.066 0.000 1.274 92 A CA 0.880 52.887 52.037 -0.049 0.000 0.920 92 A CB -0.693 18.289 19.000 -0.031 0.000 1.033 92 A HN 1.824 nan 8.150 nan 0.000 0.516 93 G N -1.549 107.201 108.800 -0.083 0.000 2.142 93 G HA2 0.193 4.153 3.960 0.000 0.000 0.225 93 G HA3 0.193 4.153 3.960 0.000 0.000 0.225 93 G C 0.142 174.981 174.900 -0.102 0.000 1.015 93 G CA 0.175 45.226 45.100 -0.082 0.000 0.716 93 G HN 1.686 nan 8.290 nan 0.000 0.508 94 A N -0.016 122.716 122.820 -0.148 0.000 2.343 94 A HA 0.962 5.282 4.320 0.000 0.000 0.316 94 A C 0.367 177.841 177.584 -0.182 0.000 1.104 94 A CA 0.585 52.520 52.037 -0.170 0.000 0.768 94 A CB 1.353 20.189 19.000 -0.273 0.000 1.213 94 A HN 1.719 nan 8.150 nan 0.000 0.456 95 T N -0.788 113.732 114.554 -0.056 0.000 2.923 95 T HA 0.372 4.722 4.350 0.000 0.000 0.281 95 T C 1.103 175.879 174.700 0.126 0.000 0.995 95 T CA -0.075 62.011 62.100 -0.023 0.000 0.985 95 T CB 1.059 69.915 68.868 -0.020 0.000 1.114 95 T HN 0.750 nan 8.240 nan 0.000 0.548 96 K N 0.343 120.788 120.400 0.075 0.000 2.211 96 K HA -0.063 4.257 4.320 0.000 0.000 0.204 96 K C 2.178 179.023 176.600 0.409 0.000 1.047 96 K CA 1.405 57.803 56.287 0.185 0.000 0.935 96 K CB -0.817 31.385 32.500 -0.497 0.000 0.728 96 K HN 0.583 nan 8.250 nan 0.000 0.452 97 A N 1.779 124.734 122.820 0.225 0.000 2.125 97 A HA -0.123 4.197 4.320 0.000 0.000 0.219 97 A C 1.174 178.900 177.584 0.238 0.000 1.156 97 A CA 1.463 53.638 52.037 0.230 0.000 0.671 97 A CB -0.158 18.908 19.000 0.110 0.000 0.794 97 A HN 0.378 nan 8.150 nan 0.000 0.459 98 D N -0.212 120.364 120.400 0.294 0.000 2.369 98 D HA 0.266 4.906 4.640 0.000 0.000 0.211 98 D C 0.534 177.013 176.300 0.298 0.000 1.077 98 D CA 0.461 54.630 54.000 0.283 0.000 0.842 98 D CB 0.199 41.156 40.800 0.262 0.000 0.947 98 D HN 0.376 nan 8.370 nan 0.000 0.509 99 A N 1.327 124.277 122.820 0.217 0.000 2.444 99 A HA 0.224 4.544 4.320 0.000 0.000 0.273 99 A C 1.513 179.005 177.584 -0.153 0.000 1.136 99 A CA -0.243 51.639 52.037 -0.259 0.000 0.799 99 A CB 0.308 19.183 19.000 -0.209 0.000 1.081 99 A HN 0.091 nan 8.150 nan 0.000 0.509 100 V N 0.729 120.534 119.914 -0.181 0.000 3.354 100 V HA 0.360 4.480 4.120 0.000 0.000 0.258 100 V C 0.644 176.670 176.094 -0.113 0.000 1.159 100 V CA 1.029 63.280 62.300 -0.081 0.000 1.125 100 V CB -1.003 30.828 31.823 0.013 0.000 0.774 100 V HN 0.928 nan 8.190 nan 0.000 0.464 101 R N -0.058 120.328 120.500 -0.190 0.000 2.633 101 R HA 0.614 4.954 4.340 0.000 0.000 0.255 101 R C -2.386 173.794 176.300 -0.200 0.000 1.106 101 R CA -0.718 55.289 56.100 -0.156 0.000 0.959 101 R CB 1.488 31.731 30.300 -0.095 0.000 1.259 101 R HN 0.290 nan 8.270 nan 0.000 0.453 102 L N 2.889 124.008 121.223 -0.173 0.000 2.410 102 L HA 0.554 4.894 4.340 0.000 0.000 0.270 102 L C -0.848 175.909 176.870 -0.188 0.000 0.983 102 L CA -0.946 53.790 54.840 -0.172 0.000 0.822 102 L CB 2.776 44.744 42.059 -0.151 0.000 1.285 102 L HN 0.710 nan 8.230 nan 0.000 0.409 103 T N 2.171 116.589 114.554 -0.226 0.000 2.833 103 T HA 0.448 4.798 4.350 0.000 0.000 0.297 103 T C -0.294 174.065 174.700 -0.569 0.000 1.015 103 T CA -0.427 61.438 62.100 -0.392 0.000 0.963 103 T CB 1.714 70.357 68.868 -0.375 0.000 0.955 103 T HN 0.157 nan 8.240 nan 0.000 0.449 104 V N 4.654 124.241 119.914 -0.544 0.000 2.370 104 V HA 0.504 4.624 4.120 0.000 0.000 0.279 104 V C -0.670 175.103 176.094 -0.535 0.000 1.029 104 V CA -0.848 61.196 62.300 -0.427 0.000 0.870 104 V CB 0.253 31.965 31.823 -0.185 0.000 0.984 104 V HN 0.755 nan 8.190 nan 0.000 0.451 105 F N 4.761 124.671 119.950 -0.067 0.000 2.420 105 F HA 0.726 5.253 4.527 0.000 0.000 0.342 105 F C 0.258 176.035 175.800 -0.038 0.000 1.113 105 F CA -0.795 57.177 58.000 -0.047 0.000 1.059 105 F CB 1.775 40.739 39.000 -0.060 0.000 1.128 105 F HN 0.417 nan 8.300 nan 0.000 0.475 106 V N -0.582 119.422 119.914 0.151 0.000 3.102 106 V HA 0.491 4.611 4.120 0.000 0.000 0.312 106 V C 0.353 176.532 176.094 0.142 0.000 1.135 106 V CA -0.620 61.749 62.300 0.114 0.000 1.022 106 V CB 1.516 33.423 31.823 0.141 0.000 1.056 106 V HN 0.721 nan 8.190 nan 0.000 0.436 107 T N 0.959 115.597 114.554 0.141 0.000 2.951 107 T HA 0.033 4.383 4.350 0.000 0.000 0.268 107 T C 0.276 175.101 174.700 0.208 0.000 1.073 107 T CA 2.166 64.365 62.100 0.166 0.000 1.134 107 T CB -0.358 68.604 68.868 0.156 0.000 0.884 107 T HN 0.934 nan 8.240 nan 0.000 0.479 108 D N 0.127 120.711 120.400 0.307 0.000 2.354 108 D HA 0.131 4.771 4.640 0.000 0.000 0.230 108 D C 0.510 176.886 176.300 0.128 0.000 1.361 108 D CA -0.286 53.813 54.000 0.167 0.000 0.992 108 D CB 1.131 41.960 40.800 0.048 0.000 1.409 108 D HN -0.107 nan 8.370 nan 0.000 0.573 109 V N 3.703 123.664 119.914 0.078 0.000 2.453 109 V HA -0.067 4.053 4.120 0.000 0.000 0.247 109 V C 2.302 178.400 176.094 0.006 0.000 1.048 109 V CA 2.362 64.698 62.300 0.060 0.000 1.049 109 V CB -0.149 31.699 31.823 0.042 0.000 0.672 109 V HN 0.655 nan 8.190 nan 0.000 0.457 110 A N -0.389 122.413 122.820 -0.029 0.000 1.933 110 A HA -0.263 4.057 4.320 0.000 0.000 0.218 110 A C 2.307 179.830 177.584 -0.102 0.000 1.175 110 A CA 2.266 54.270 52.037 -0.055 0.000 0.628 110 A CB -0.447 18.521 19.000 -0.053 0.000 0.814 110 A HN 0.585 nan 8.150 nan 0.000 0.444 111 K N -2.263 118.016 120.400 -0.202 0.000 2.098 111 K HA -0.045 4.275 4.320 0.000 0.000 0.203 111 K C 1.350 177.748 176.600 -0.337 0.000 1.051 111 K CA 1.148 57.215 56.287 -0.367 0.000 0.957 111 K CB -0.139 31.966 32.500 -0.657 0.000 0.738 111 K HN 0.486 nan 8.250 nan 0.000 0.447 112 Y N 0.064 120.374 120.300 0.016 0.000 2.481 112 Y HA 0.228 4.778 4.550 0.000 0.000 0.258 112 Y C 2.103 178.014 175.900 0.019 0.000 1.103 112 Y CA -0.035 58.080 58.100 0.024 0.000 1.287 112 Y CB 0.004 38.487 38.460 0.037 0.000 1.108 112 Y HN 0.014 nan 8.280 nan 0.000 0.529 113 R N 1.155 121.725 120.500 0.117 0.000 2.083 113 R HA -0.136 4.204 4.340 0.000 0.000 0.237 113 R C -0.947 175.374 176.300 0.034 0.000 1.137 113 R CA 1.967 58.104 56.100 0.061 0.000 0.951 113 R CB -1.179 29.133 30.300 0.019 0.000 0.851 113 R HN 0.154 nan 8.270 nan 0.000 0.434 114 P HA -0.079 nan 4.420 nan 0.000 0.220 114 P C 1.108 178.418 177.300 0.017 0.000 1.148 114 P CA 0.866 63.966 63.100 0.000 0.000 0.803 114 P CB 0.096 31.789 31.700 -0.011 0.000 0.782 115 V N -0.652 119.300 119.914 0.063 0.000 2.323 115 V HA -0.171 3.949 4.120 0.000 0.000 0.244 115 V C 2.461 178.590 176.094 0.058 0.000 1.041 115 V CA 1.532 63.881 62.300 0.082 0.000 1.025 115 V CB -1.241 30.683 31.823 0.168 0.000 0.656 115 V HN -0.035 nan 8.190 nan 0.000 0.451 116 V N 0.836 120.801 119.914 0.084 0.000 2.287 116 V HA -0.279 3.841 4.120 0.000 0.000 0.248 116 V C 2.440 178.510 176.094 -0.040 0.000 1.053 116 V CA 2.231 64.573 62.300 0.070 0.000 1.027 116 V CB -0.874 31.032 31.823 0.139 0.000 0.646 116 V HN 0.566 nan 8.190 nan 0.000 0.447 117 N N 0.094 118.768 118.700 -0.043 0.000 2.036 117 N HA -0.213 4.527 4.740 0.000 0.000 0.195 117 N C 1.877 177.329 175.510 -0.096 0.000 1.037 117 N CA 1.697 54.689 53.050 -0.097 0.000 0.855 117 N CB -0.382 38.053 38.487 -0.086 0.000 1.033 117 N HN 0.484 nan 8.380 nan 0.000 0.423 118 K N 0.959 121.325 120.400 -0.056 0.000 1.991 118 K HA -0.094 4.226 4.320 0.000 0.000 0.212 118 K C 1.951 178.514 176.600 -0.061 0.000 1.049 118 K CA 1.207 57.469 56.287 -0.041 0.000 0.932 118 K CB -0.265 32.226 32.500 -0.016 0.000 0.717 118 K HN -0.083 nan 8.250 nan 0.000 0.441 119 V N 1.843 121.698 119.914 -0.098 0.000 2.324 119 V HA -0.306 3.814 4.120 0.000 0.000 0.250 119 V C 2.411 178.381 176.094 -0.207 0.000 1.060 119 V CA 1.934 64.132 62.300 -0.170 0.000 1.042 119 V CB -0.524 31.153 31.823 -0.244 0.000 0.650 119 V HN 0.452 nan 8.190 nan 0.000 0.450 120 Q N -0.665 119.003 119.800 -0.220 0.000 2.167 120 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 120 Q C 2.345 178.487 176.000 0.236 0.000 0.970 120 Q CA 1.343 57.156 55.803 0.017 0.000 0.855 120 Q CB -0.180 28.486 28.738 -0.120 0.000 0.911 120 Q HN 0.585 nan 8.270 nan 0.000 0.438 121 K N 0.699 121.151 120.400 0.088 0.000 2.026 121 K HA -0.172 4.148 4.320 0.000 0.000 0.208 121 K C 1.502 178.187 176.600 0.142 0.000 1.048 121 K CA 1.697 58.070 56.287 0.143 0.000 0.929 121 K CB 0.116 32.647 32.500 0.051 0.000 0.713 121 K HN 0.119 nan 8.250 nan 0.000 0.439 122 D N 0.133 120.572 120.400 0.066 0.000 2.178 122 D HA -0.129 4.511 4.640 0.000 0.000 0.201 122 D C 1.695 178.009 176.300 0.024 0.000 0.980 122 D CA 1.094 55.112 54.000 0.031 0.000 0.842 122 D CB 0.036 40.833 40.800 -0.005 0.000 0.948 122 D HN 0.252 nan 8.370 nan 0.000 0.472 123 I N -1.112 119.484 120.570 0.042 0.000 2.364 123 I HA -0.061 4.109 4.170 0.000 0.000 0.241 123 I C 1.943 177.996 176.117 -0.108 0.000 1.082 123 I CA 0.415 61.660 61.300 -0.092 0.000 1.401 123 I CB -0.022 37.827 38.000 -0.252 0.000 1.126 123 I HN 0.048 nan 8.210 nan 0.000 0.429 124 W N 1.538 122.882 121.300 0.074 0.000 2.905 124 W HA 0.153 4.813 4.660 0.000 0.000 0.251 124 W C 1.637 178.154 176.519 -0.002 0.000 1.305 124 W CA 1.110 58.487 57.345 0.054 0.000 1.465 124 W CB -0.308 29.221 29.460 0.115 0.000 1.122 124 W HN 0.402 nan 8.180 nan 0.000 0.659 125 G N 2.328 111.282 108.800 0.255 0.000 2.609 125 G HA2 -0.390 3.570 3.960 0.000 0.000 0.288 125 G HA3 -0.390 3.570 3.960 0.000 0.000 0.288 125 G C -0.022 174.989 174.900 0.186 0.000 1.211 125 G CA 0.840 46.030 45.100 0.150 0.000 0.963 125 G HN 0.241 nan 8.290 nan 0.000 0.541 126 D N 1.214 121.657 120.400 0.071 0.000 3.035 126 D HA 0.556 5.196 4.640 0.000 0.000 0.290 126 D C 1.204 177.357 176.300 -0.245 0.000 1.360 126 D CA 1.060 55.086 54.000 0.044 0.000 0.862 126 D CB 0.056 40.894 40.800 0.062 0.000 1.078 126 D HN 1.993 nan 8.370 nan 0.000 0.487 127 G N 1.420 109.856 108.800 -0.606 0.000 2.601 127 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 127 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 127 G C -2.034 172.674 174.900 -0.320 0.000 1.294 127 G CA -0.542 43.989 45.100 -0.948 0.000 0.912 127 G HN 0.476 nan 8.290 nan 0.000 0.574 128 P HA 0.344 nan 4.420 nan 0.000 0.266 128 P C -0.635 176.419 177.300 -0.409 0.000 1.193 128 P CA 0.325 63.245 63.100 -0.300 0.000 0.770 128 P CB 0.101 31.739 31.700 -0.103 0.000 0.836 129 Y N 1.748 121.981 120.300 -0.113 0.000 2.374 129 Y HA 0.430 4.980 4.550 0.000 0.000 0.322 129 Y C -1.265 174.447 175.900 -0.313 0.000 1.275 129 Y CA -2.069 55.827 58.100 -0.339 0.000 1.307 129 Y CB -0.232 38.024 38.460 -0.340 0.000 1.282 129 Y HN 0.333 nan 8.280 nan 0.000 0.509 130 P HA 0.285 nan 4.420 nan 0.000 0.284 130 P C -2.784 174.418 177.300 -0.164 0.000 1.258 130 P CA -2.076 60.906 63.100 -0.196 0.000 0.824 130 P CB 0.696 32.256 31.700 -0.233 0.000 1.038 131 P HA 0.107 nan 4.420 nan 0.000 0.261 131 P C -0.042 177.180 177.300 -0.130 0.000 1.203 131 P CA 0.351 63.389 63.100 -0.104 0.000 0.767 131 P CB 0.141 31.791 31.700 -0.082 0.000 0.785 132 R N 1.370 121.790 120.500 -0.133 0.000 3.006 132 R HA 0.932 5.272 4.340 0.000 0.000 0.235 132 R C -0.521 175.703 176.300 -0.127 0.000 1.362 132 R CA -0.873 55.142 56.100 -0.141 0.000 1.067 132 R CB 0.514 30.727 30.300 -0.145 0.000 1.396 132 R HN 0.290 nan 8.270 nan 0.000 0.504 133 T N -0.692 113.774 114.554 -0.146 0.000 3.291 133 T HA 0.465 4.815 4.350 0.000 0.000 0.344 133 T C -1.794 172.793 174.700 -0.187 0.000 1.293 133 T CA -0.689 61.324 62.100 -0.144 0.000 1.108 133 T CB 1.325 70.113 68.868 -0.133 0.000 1.231 133 T HN 0.368 nan 8.240 nan 0.000 0.474 134 V N 5.675 125.502 119.914 -0.145 0.000 2.577 134 V HA 0.749 4.869 4.120 0.000 0.000 0.303 134 V C -0.908 175.128 176.094 -0.097 0.000 1.042 134 V CA -0.691 61.526 62.300 -0.138 0.000 0.872 134 V CB 1.460 33.237 31.823 -0.076 0.000 0.998 134 V HN 0.876 nan 8.190 nan 0.000 0.423 135 L N 3.375 124.539 121.223 -0.098 0.000 2.393 135 L HA 0.604 4.944 4.340 0.000 0.000 0.260 135 L C -0.326 176.583 176.870 0.065 0.000 1.002 135 L CA -0.321 54.514 54.840 -0.008 0.000 0.818 135 L CB 2.063 44.136 42.059 0.023 0.000 1.369 135 L HN 0.648 nan 8.230 nan 0.000 0.412 136 Q N 0.784 120.631 119.800 0.078 0.000 2.230 136 Q HA 0.781 5.121 4.340 0.000 0.000 0.248 136 Q C -1.620 174.447 176.000 0.112 0.000 0.915 136 Q CA -0.455 55.406 55.803 0.098 0.000 0.900 136 Q CB 2.124 30.906 28.738 0.073 0.000 1.229 136 Q HN 0.533 nan 8.270 nan 0.000 0.439 137 V N 4.570 124.550 119.914 0.111 0.000 3.012 137 V HA 0.309 4.429 4.120 0.000 0.000 0.307 137 V C -2.167 173.964 176.094 0.061 0.000 1.166 137 V CA -1.610 60.742 62.300 0.087 0.000 0.974 137 V CB 2.329 34.219 31.823 0.111 0.000 1.040 137 V HN 0.829 nan 8.190 nan 0.000 0.428 138 P HA 0.191 nan 4.420 nan 0.000 0.217 138 P C -0.168 177.151 177.300 0.031 0.000 1.151 138 P CA 1.227 64.346 63.100 0.033 0.000 0.828 138 P CB 0.306 32.017 31.700 0.019 0.000 0.788 139 A N -1.546 121.284 122.820 0.017 0.000 2.604 139 A HA 0.695 5.015 4.320 0.000 0.000 0.295 139 A C -1.623 175.960 177.584 -0.001 0.000 1.067 139 A CA -0.534 51.511 52.037 0.013 0.000 0.683 139 A CB 0.620 19.623 19.000 0.006 0.000 1.281 139 A HN -0.036 nan 8.150 nan 0.000 0.407 140 L N 0.435 121.665 121.223 0.013 0.000 2.309 140 L HA 0.467 4.807 4.340 0.000 0.000 0.261 140 L C -0.340 176.544 176.870 0.023 0.000 1.021 140 L CA -1.057 53.800 54.840 0.029 0.000 0.823 140 L CB 1.955 44.066 42.059 0.086 0.000 1.366 140 L HN 0.898 nan 8.230 nan 0.000 0.423 141 D N 0.178 120.590 120.400 0.020 0.000 2.390 141 D HA 0.014 4.655 4.640 0.000 0.000 0.236 141 D C 0.296 176.537 176.300 -0.098 0.000 1.189 141 D CA 0.951 54.918 54.000 -0.055 0.000 0.887 141 D CB 0.529 41.268 40.800 -0.102 0.000 1.198 141 D HN 0.554 nan 8.370 nan 0.000 0.444 142 Q N 0.600 120.346 119.800 -0.089 0.000 2.348 142 Q HA -0.254 4.086 4.340 0.000 0.000 0.221 142 Q C 0.993 176.965 176.000 -0.048 0.000 0.735 142 Q CA 0.814 56.568 55.803 -0.083 0.000 1.351 142 Q CB -2.069 26.585 28.738 -0.139 0.000 1.640 142 Q HN 0.925 nan 8.270 nan 0.000 0.667 143 G N 0.607 109.390 108.800 -0.028 0.000 2.221 143 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 143 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 143 G C -0.125 174.778 174.900 0.004 0.000 1.041 143 G CA 0.321 45.418 45.100 -0.004 0.000 0.807 143 G HN 0.431 nan 8.290 nan 0.000 0.502 144 D N -0.629 119.777 120.400 0.011 0.000 2.369 144 D HA 0.372 5.012 4.640 0.000 0.000 0.241 144 D C 2.078 178.385 176.300 0.011 0.000 1.271 144 D CA 0.160 54.179 54.000 0.033 0.000 0.942 144 D CB 0.378 41.265 40.800 0.144 0.000 1.129 144 D HN 0.554 nan 8.370 nan 0.000 0.476 145 I N -1.977 118.560 120.570 -0.055 0.000 3.939 145 I HA 0.482 4.652 4.170 0.000 0.000 0.313 145 I C 0.355 176.361 176.117 -0.185 0.000 1.274 145 I CA -0.212 60.987 61.300 -0.168 0.000 1.301 145 I CB 0.454 38.189 38.000 -0.441 0.000 1.105 145 I HN 0.189 nan 8.210 nan 0.000 0.427 146 A N 0.956 123.708 122.820 -0.112 0.000 2.486 146 A HA 0.795 5.115 4.320 0.000 0.000 0.300 146 A C -1.097 176.434 177.584 -0.087 0.000 1.048 146 A CA -0.380 51.610 52.037 -0.078 0.000 0.696 146 A CB 1.726 20.667 19.000 -0.098 0.000 1.278 146 A HN 0.336 nan 8.150 nan 0.000 0.405 147 E N 0.835 120.985 120.200 -0.083 0.000 2.383 147 E HA 0.731 5.081 4.350 0.000 0.000 0.275 147 E C -1.886 174.680 176.600 -0.057 0.000 0.918 147 E CA -0.553 55.724 56.400 -0.204 0.000 0.764 147 E CB 2.142 31.659 29.700 -0.305 0.000 1.252 147 E HN 0.713 nan 8.360 nan 0.000 0.449 148 I N 2.354 122.845 120.570 -0.132 0.000 2.619 148 I HA 0.370 4.540 4.170 0.000 0.000 0.292 148 I C -1.799 174.278 176.117 -0.067 0.000 1.100 148 I CA -0.731 60.479 61.300 -0.150 0.000 1.043 148 I CB 1.711 39.503 38.000 -0.347 0.000 1.239 148 I HN 0.489 nan 8.210 nan 0.000 0.420 149 D N 6.256 126.644 120.400 -0.020 0.000 2.308 149 D HA 0.535 5.175 4.640 0.000 0.000 0.242 149 D C -0.139 176.163 176.300 0.003 0.000 1.059 149 D CA -0.044 53.982 54.000 0.044 0.000 0.830 149 D CB 2.162 43.034 40.800 0.120 0.000 1.161 149 D HN 0.688 nan 8.370 nan 0.000 0.494 150 G N 0.533 109.379 108.800 0.077 0.000 2.432 150 G HA2 0.620 4.580 3.960 0.000 0.000 0.331 150 G HA3 0.620 4.580 3.960 0.000 0.000 0.331 150 G C -0.635 174.285 174.900 0.033 0.000 1.170 150 G CA -0.432 44.671 45.100 0.004 0.000 0.943 150 G HN 0.279 nan 8.290 nan 0.000 0.483 151 T N 0.571 114.950 114.554 -0.292 0.000 2.916 151 T HA 0.616 4.966 4.350 0.000 0.000 0.298 151 T C -1.376 173.101 174.700 -0.371 0.000 1.031 151 T CA -0.139 61.857 62.100 -0.173 0.000 0.993 151 T CB 1.199 69.987 68.868 -0.134 0.000 1.045 151 T HN 0.315 nan 8.240 nan 0.000 0.454 152 F N 1.443 121.366 119.950 -0.045 0.000 2.588 152 F HA 0.603 5.131 4.527 0.000 0.000 0.314 152 F C -0.923 174.892 175.800 0.024 0.000 1.069 152 F CA -1.181 56.833 58.000 0.023 0.000 0.931 152 F CB 1.702 40.709 39.000 0.012 0.000 1.260 152 F HN 0.528 nan 8.300 nan 0.000 0.465 153 Y N 1.937 122.230 120.300 -0.012 0.000 2.338 153 Y HA 0.735 5.285 4.550 0.000 0.000 0.328 153 Y C -1.046 174.758 175.900 -0.160 0.000 0.965 153 Y CA -1.363 56.540 58.100 -0.329 0.000 1.208 153 Y CB 1.424 39.626 38.460 -0.430 0.000 1.132 153 Y HN 0.651 nan 8.280 nan 0.000 0.469 154 A N 8.166 130.694 122.820 -0.487 0.000 3.007 154 A HA 0.543 4.863 4.320 0.000 0.000 0.314 154 A C -3.079 174.247 177.584 -0.430 0.000 1.153 154 A CA -1.418 50.392 52.037 -0.378 0.000 0.780 154 A CB 0.057 18.961 19.000 -0.161 0.000 1.258 154 A HN 0.508 nan 8.150 nan 0.000 0.460 155 P HA 0.414 nan 4.420 nan 0.000 0.271 155 P C 0.640 177.815 177.300 -0.208 0.000 1.218 155 P CA 0.045 62.911 63.100 -0.391 0.000 0.780 155 P CB 0.932 32.382 31.700 -0.416 0.000 0.901 156 A N 0.000 122.742 122.820 -0.130 0.000 2.254 156 A HA 0.000 4.320 4.320 0.000 0.000 0.244 156 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 156 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486