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_C DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYA 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 0.049 0.000 1.055 28 S CA 0.000 58.222 58.200 0.037 0.000 1.107 28 S CB 0.000 63.216 63.200 0.027 0.000 0.593 29 L N 0.734 121.985 121.223 0.048 0.000 2.473 29 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 29 L C 0.016 176.918 176.870 0.053 0.000 1.215 29 L CA 0.396 55.274 54.840 0.062 0.000 0.823 29 L CB 0.067 42.156 42.059 0.050 0.000 1.099 29 L HN 0.585 nan 8.230 nan 0.000 0.483 30 K N 3.216 123.654 120.400 0.063 0.000 2.535 30 K HA 0.405 4.725 4.320 -0.000 0.000 0.253 30 K C -0.910 175.725 176.600 0.058 0.000 0.953 30 K CA -0.768 55.549 56.287 0.050 0.000 0.863 30 K CB 0.927 33.453 32.500 0.042 0.000 1.111 30 K HN 0.667 nan 8.250 nan 0.000 0.431 31 I N 5.503 126.103 120.570 0.049 0.000 2.752 31 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 31 I C 0.835 176.980 176.117 0.048 0.000 1.197 31 I CA 0.380 61.713 61.300 0.055 0.000 1.432 31 I CB 0.037 38.062 38.000 0.042 0.000 1.359 31 I HN 0.550 nan 8.210 nan 0.000 0.571 32 I N 5.973 126.578 120.570 0.058 0.000 2.505 32 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 32 I C 0.861 176.999 176.117 0.035 0.000 1.104 32 I CA -0.010 61.316 61.300 0.043 0.000 1.387 32 I CB 0.531 38.559 38.000 0.047 0.000 1.404 32 I HN 0.639 nan 8.210 nan 0.000 0.528 33 A N 8.776 131.608 122.820 0.020 0.000 2.331 33 A HA 0.576 4.896 4.320 -0.000 0.000 0.283 33 A C -2.110 175.480 177.584 0.010 0.000 1.142 33 A CA -1.373 50.670 52.037 0.011 0.000 0.812 33 A CB -0.145 18.857 19.000 0.004 0.000 1.074 33 A HN 0.463 nan 8.150 nan 0.000 0.497 34 P HA 0.179 nan 4.420 nan 0.000 0.269 34 P C -0.009 177.295 177.300 0.006 0.000 1.200 34 P CA 0.545 63.651 63.100 0.010 0.000 0.779 34 P CB 0.424 32.123 31.700 -0.002 0.000 0.841 35 T N -0.416 114.144 114.554 0.009 0.000 2.821 35 T HA 0.162 4.512 4.350 -0.000 0.000 0.306 35 T C 0.327 175.031 174.700 0.007 0.000 1.313 35 T CA -0.365 61.737 62.100 0.005 0.000 1.012 35 T CB 1.115 69.984 68.868 0.001 0.000 1.298 35 T HN 0.392 nan 8.240 nan 0.000 0.502 36 D N 0.589 120.991 120.400 0.003 0.000 2.219 36 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 36 D C 1.327 177.631 176.300 0.007 0.000 0.970 36 D CA 1.073 55.076 54.000 0.005 0.000 0.851 36 D CB 0.061 40.862 40.800 0.002 0.000 0.943 36 D HN 0.275 nan 8.370 nan 0.000 0.488 37 K N -0.774 119.629 120.400 0.005 0.000 2.365 37 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 37 K C 0.420 177.029 176.600 0.014 0.000 1.042 37 K CA 0.439 56.730 56.287 0.006 0.000 0.987 37 K CB 0.378 32.876 32.500 -0.003 0.000 0.779 37 K HN 0.032 nan 8.250 nan 0.000 0.484 38 T N 0.042 114.607 114.554 0.019 0.000 2.944 38 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 38 T C 0.096 174.825 174.700 0.049 0.000 1.010 38 T CA -0.715 61.404 62.100 0.032 0.000 1.025 38 T CB 0.959 69.844 68.868 0.028 0.000 1.079 38 T HN -0.064 nan 8.240 nan 0.000 0.516 39 I N 1.871 122.485 120.570 0.074 0.000 2.836 39 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 39 I C 0.542 176.717 176.117 0.097 0.000 1.174 39 I CA 0.244 61.607 61.300 0.106 0.000 1.405 39 I CB 0.962 39.057 38.000 0.160 0.000 1.385 39 I HN 0.501 nan 8.210 nan 0.000 0.594 40 T N 6.635 121.239 114.554 0.083 0.000 2.758 40 T HA 0.310 4.660 4.350 -0.000 0.000 0.285 40 T C -2.257 172.428 174.700 -0.026 0.000 0.981 40 T CA -1.129 60.984 62.100 0.023 0.000 0.965 40 T CB 1.020 69.886 68.868 -0.002 0.000 0.927 40 T HN 0.369 nan 8.240 nan 0.000 0.448 41 P HA 0.125 nan 4.420 nan 0.000 0.266 41 P C 0.358 177.287 177.300 -0.618 0.000 1.215 41 P CA -0.122 62.542 63.100 -0.727 0.000 0.763 41 P CB 0.580 31.850 31.700 -0.717 0.000 0.806 42 S N 1.840 117.168 115.700 -0.619 0.000 2.574 42 S HA 0.520 4.990 4.470 -0.000 0.000 0.242 42 S C 0.660 175.101 174.600 -0.266 0.000 0.982 42 S CA 0.135 58.179 58.200 -0.260 0.000 0.977 42 S CB -0.252 62.948 63.200 -0.001 0.000 0.814 42 S HN 0.658 nan 8.310 nan 0.000 0.464 43 G N 0.891 109.343 108.800 -0.580 0.000 2.428 43 G HA2 0.358 4.318 3.960 -0.000 0.000 0.305 43 G HA3 0.358 4.318 3.960 -0.000 0.000 0.305 43 G C -0.431 174.192 174.900 -0.462 0.000 1.260 43 G CA -0.031 44.869 45.100 -0.334 0.000 0.853 43 G HN 0.474 nan 8.290 nan 0.000 0.480 44 T N -0.229 114.269 114.554 -0.093 0.000 4.647 44 T HA 0.445 4.795 4.350 -0.000 0.000 0.224 44 T C -0.003 174.803 174.700 0.178 0.000 0.928 44 T CA 0.210 62.318 62.100 0.014 0.000 0.969 44 T CB -1.288 67.631 68.868 0.085 0.000 1.425 44 T HN 1.010 nan 8.240 nan 0.000 1.045 45 W N -1.545 119.764 121.300 0.015 0.000 2.937 45 W HA 0.635 5.295 4.660 -0.000 0.000 0.360 45 W C -1.397 175.134 176.519 0.020 0.000 1.215 45 W CA -1.124 56.232 57.345 0.018 0.000 1.183 45 W CB 0.623 30.097 29.460 0.023 0.000 1.458 45 W HN 0.067 nan 8.180 nan 0.000 0.574 46 S N 0.740 116.673 115.700 0.389 0.000 2.726 46 S HA 0.432 4.902 4.470 -0.000 0.000 0.308 46 S C 1.187 176.048 174.600 0.436 0.000 1.115 46 S CA -0.550 57.813 58.200 0.273 0.000 0.965 46 S CB 1.940 65.235 63.200 0.158 0.000 1.145 46 S HN 0.533 nan 8.310 nan 0.000 0.532 47 I N -1.006 119.741 120.570 0.295 0.000 2.500 47 I HA 0.413 4.583 4.170 -0.000 0.000 0.252 47 I C 0.856 177.084 176.117 0.185 0.000 1.142 47 I CA 0.718 62.180 61.300 0.271 0.000 1.451 47 I CB -0.383 37.730 38.000 0.189 0.000 1.093 47 I HN 0.649 nan 8.210 nan 0.000 0.430 48 G N 0.396 109.295 108.800 0.166 0.000 2.317 48 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 48 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 48 G C -2.104 172.888 174.900 0.153 0.000 1.287 48 G CA -0.238 44.961 45.100 0.166 0.000 0.850 48 G HN 0.591 nan 8.290 nan 0.000 0.515 49 A N -0.519 122.418 122.820 0.196 0.000 2.549 49 A HA 0.882 5.202 4.320 -0.000 0.000 0.297 49 A C -0.483 177.240 177.584 0.230 0.000 1.061 49 A CA -0.482 51.661 52.037 0.177 0.000 0.690 49 A CB 1.916 21.006 19.000 0.151 0.000 1.287 49 A HN 1.198 nan 8.150 nan 0.000 0.402 50 R N 1.105 121.707 120.500 0.169 0.000 2.297 50 R HA 0.685 5.024 4.340 -0.000 0.000 0.308 50 R C -0.471 175.957 176.300 0.214 0.000 1.029 50 R CA 0.349 56.559 56.100 0.184 0.000 0.929 50 R CB 1.123 31.485 30.300 0.103 0.000 1.046 50 R HN 1.210 nan 8.270 nan 0.000 0.461 51 A N 4.064 127.066 122.820 0.303 0.000 2.522 51 A HA 0.566 4.886 4.320 -0.000 0.000 0.285 51 A C 0.559 178.329 177.584 0.309 0.000 1.198 51 A CA -0.092 52.113 52.037 0.279 0.000 0.742 51 A CB 0.775 19.964 19.000 0.314 0.000 1.176 51 A HN 1.088 nan 8.150 nan 0.000 0.444 52 G N 2.236 111.160 108.800 0.206 0.000 2.646 52 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.324 52 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.324 52 G C 0.534 175.534 174.900 0.166 0.000 1.195 52 G CA 1.016 46.230 45.100 0.190 0.000 0.976 52 G HN 0.616 nan 8.290 nan 0.000 0.546 53 D N 0.723 121.251 120.400 0.212 0.000 2.339 53 D HA 0.327 4.967 4.640 -0.000 0.000 0.217 53 D C 0.689 176.874 176.300 -0.192 0.000 1.050 53 D CA 0.388 54.344 54.000 -0.074 0.000 0.856 53 D CB 0.123 40.800 40.800 -0.205 0.000 0.922 53 D HN 0.202 nan 8.370 nan 0.000 0.518 54 F N -0.140 119.886 119.950 0.127 0.000 2.541 54 F HA 0.476 5.003 4.527 -0.000 0.000 0.331 54 F C 0.224 176.060 175.800 0.058 0.000 1.057 54 F CA -1.024 57.032 58.000 0.094 0.000 0.975 54 F CB 1.796 40.849 39.000 0.089 0.000 1.246 54 F HN -0.437 nan 8.300 nan 0.000 0.484 55 V N 1.920 121.918 119.914 0.140 0.000 2.623 55 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 55 V C -1.271 174.829 176.094 0.009 0.000 1.054 55 V CA -0.938 61.438 62.300 0.128 0.000 0.882 55 V CB 1.776 33.630 31.823 0.051 0.000 1.002 55 V HN 0.484 nan 8.190 nan 0.000 0.424 56 F N 5.004 125.085 119.950 0.218 0.000 2.366 56 F HA 0.559 5.086 4.527 -0.000 0.000 0.366 56 F C 0.056 175.951 175.800 0.158 0.000 1.096 56 F CA -0.682 57.436 58.000 0.197 0.000 1.060 56 F CB 1.322 40.401 39.000 0.133 0.000 1.282 56 F HN 0.213 nan 8.300 nan 0.000 0.450 57 I N 2.931 123.678 120.570 0.296 0.000 2.371 57 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 57 I C 1.052 177.268 176.117 0.165 0.000 1.028 57 I CA -0.289 61.133 61.300 0.204 0.000 1.345 57 I CB 0.465 38.574 38.000 0.181 0.000 1.407 57 I HN 0.587 nan 8.210 nan 0.000 0.501 58 G N 4.297 113.167 108.800 0.117 0.000 2.683 58 G HA2 0.355 4.315 3.960 -0.000 0.000 0.260 58 G HA3 0.355 4.315 3.960 -0.000 0.000 0.260 58 G C 0.455 175.323 174.900 -0.054 0.000 1.238 58 G CA -0.408 44.714 45.100 0.036 0.000 0.934 58 G HN 0.820 nan 8.290 nan 0.000 0.534 59 G N -0.661 108.044 108.800 -0.158 0.000 2.305 59 G HA2 0.398 4.358 3.960 -0.000 0.000 0.243 59 G HA3 0.398 4.358 3.960 -0.000 0.000 0.243 59 G C -0.037 174.646 174.900 -0.360 0.000 1.288 59 G CA -0.183 44.768 45.100 -0.248 0.000 0.901 59 G HN 0.297 nan 8.290 nan 0.000 0.516 60 M N 1.965 121.367 119.600 -0.330 0.000 2.393 60 M HA 0.347 4.827 4.480 -0.000 0.000 0.316 60 M C -0.457 175.611 176.300 -0.387 0.000 1.087 60 M CA -0.812 54.309 55.300 -0.299 0.000 0.937 60 M CB 2.073 34.596 32.600 -0.128 0.000 1.668 60 M HN 0.643 nan 8.290 nan 0.000 0.438 61 H N -0.349 118.692 119.070 -0.047 0.000 2.559 61 H HA 0.554 5.110 4.556 -0.000 0.000 0.343 61 H C 1.050 176.377 175.328 -0.001 0.000 1.209 61 H CA -0.578 55.453 56.048 -0.028 0.000 1.287 61 H CB 0.774 30.517 29.762 -0.032 0.000 1.650 61 H HN 0.894 nan 8.280 nan 0.000 0.567 62 G N 0.977 109.857 108.800 0.134 0.000 3.316 62 G HA2 0.188 4.147 3.960 -0.000 0.000 0.255 62 G HA3 0.188 4.147 3.960 -0.000 0.000 0.255 62 G C -0.094 174.856 174.900 0.085 0.000 0.880 62 G CA -0.157 44.999 45.100 0.094 0.000 1.956 62 G HN 0.669 nan 8.290 nan 0.000 0.634 63 T N -2.421 112.191 114.554 0.096 0.000 2.952 63 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 63 T C -0.614 174.129 174.700 0.071 0.000 1.024 63 T CA -0.922 61.226 62.100 0.080 0.000 1.029 63 T CB 2.450 71.374 68.868 0.093 0.000 1.094 63 T HN -0.020 nan 8.240 nan 0.000 0.515 64 D N 0.250 120.685 120.400 0.058 0.000 2.348 64 D HA 0.131 4.771 4.640 -0.000 0.000 0.253 64 D C 1.660 177.996 176.300 0.059 0.000 1.161 64 D CA -0.527 53.504 54.000 0.051 0.000 0.876 64 D CB 1.212 42.036 40.800 0.040 0.000 1.160 64 D HN 0.732 nan 8.370 nan 0.000 0.459 65 R N 2.516 123.049 120.500 0.056 0.000 2.105 65 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 65 R C 1.716 178.045 176.300 0.047 0.000 1.135 65 R CA 1.186 57.321 56.100 0.058 0.000 0.967 65 R CB -0.528 29.801 30.300 0.048 0.000 0.861 65 R HN 0.311 nan 8.270 nan 0.000 0.442 66 V N 1.041 120.977 119.914 0.037 0.000 2.878 66 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 66 V C 2.063 178.173 176.094 0.028 0.000 1.075 66 V CA 2.020 64.337 62.300 0.028 0.000 1.096 66 V CB 0.371 32.207 31.823 0.021 0.000 0.724 66 V HN 0.761 nan 8.190 nan 0.000 0.467 67 T N -3.675 110.898 114.554 0.032 0.000 2.999 67 T HA 0.295 4.645 4.350 -0.000 0.000 0.247 67 T C 1.675 176.396 174.700 0.035 0.000 1.012 67 T CA 1.296 63.413 62.100 0.029 0.000 1.048 67 T CB 0.620 69.503 68.868 0.024 0.000 1.020 67 T HN 1.321 nan 8.240 nan 0.000 0.478 68 G N 1.774 110.602 108.800 0.047 0.000 2.179 68 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.260 68 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.260 68 G C 0.049 174.972 174.900 0.039 0.000 0.977 68 G CA 0.215 45.348 45.100 0.056 0.000 0.641 68 G HN 0.643 nan 8.290 nan 0.000 0.533 69 K N 0.469 120.887 120.400 0.031 0.000 2.270 69 K HA 0.414 4.734 4.320 -0.000 0.000 0.276 69 K C 1.114 177.728 176.600 0.024 0.000 1.023 69 K CA -0.351 55.949 56.287 0.021 0.000 0.955 69 K CB 0.471 32.982 32.500 0.019 0.000 0.975 69 K HN 0.344 nan 8.250 nan 0.000 0.471 70 M N 2.729 122.337 119.600 0.013 0.000 2.292 70 M HA 0.012 4.492 4.480 -0.000 0.000 0.342 70 M C 0.304 176.617 176.300 0.022 0.000 1.538 70 M CA -0.237 55.073 55.300 0.017 0.000 1.163 70 M CB 0.444 33.044 32.600 -0.000 0.000 1.823 70 M HN 0.168 nan 8.290 nan 0.000 0.462 71 V N 4.346 124.279 119.914 0.031 0.000 2.843 71 V HA -0.141 3.979 4.120 -0.000 0.000 0.305 71 V C 0.505 176.615 176.094 0.027 0.000 1.120 71 V CA 0.833 63.151 62.300 0.031 0.000 1.254 71 V CB 0.304 32.149 31.823 0.038 0.000 0.901 71 V HN 0.689 nan 8.190 nan 0.000 0.503 72 D N 3.508 123.923 120.400 0.026 0.000 2.304 72 D HA 0.509 5.149 4.640 -0.000 0.000 0.250 72 D C 0.399 176.717 176.300 0.031 0.000 1.107 72 D CA 1.440 55.455 54.000 0.026 0.000 0.885 72 D CB 1.348 42.163 40.800 0.024 0.000 1.192 72 D HN 1.073 nan 8.370 nan 0.000 0.436 73 G N 3.121 111.942 108.800 0.035 0.000 2.999 73 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.686 73 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.686 73 G C 0.596 175.526 174.900 0.049 0.000 1.057 73 G CA -0.505 44.622 45.100 0.044 0.000 0.784 73 G HN 0.395 nan 8.290 nan 0.000 0.575 74 D N 0.863 121.306 120.400 0.071 0.000 2.242 74 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 74 D C 2.029 178.373 176.300 0.073 0.000 1.005 74 D CA 1.847 55.900 54.000 0.088 0.000 0.856 74 D CB -0.289 40.624 40.800 0.188 0.000 1.001 74 D HN 0.848 nan 8.370 nan 0.000 0.452 75 E N 0.404 120.651 120.200 0.078 0.000 2.086 75 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 75 E C 1.958 178.590 176.600 0.053 0.000 1.012 75 E CA 1.697 58.136 56.400 0.064 0.000 0.812 75 E CB -0.185 29.545 29.700 0.050 0.000 0.743 75 E HN 0.247 nan 8.360 nan 0.000 0.453 76 A N 0.876 123.725 122.820 0.048 0.000 1.972 76 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 76 A C 2.188 179.805 177.584 0.056 0.000 1.169 76 A CA 1.549 53.613 52.037 0.045 0.000 0.635 76 A CB -0.539 18.483 19.000 0.038 0.000 0.810 76 A HN 0.260 nan 8.150 nan 0.000 0.446 77 R N -0.349 120.182 120.500 0.051 0.000 2.062 77 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 77 R C 1.915 178.262 176.300 0.078 0.000 1.136 77 R CA 1.684 57.813 56.100 0.050 0.000 0.948 77 R CB -0.385 29.927 30.300 0.018 0.000 0.845 77 R HN 0.498 nan 8.270 nan 0.000 0.430 78 I N 0.641 121.260 120.570 0.083 0.000 2.423 78 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 78 I C 2.478 178.752 176.117 0.262 0.000 1.151 78 I CA 1.009 62.408 61.300 0.164 0.000 1.421 78 I CB -0.122 37.962 38.000 0.140 0.000 1.079 78 I HN 0.166 nan 8.210 nan 0.000 0.431 79 R N 0.900 121.491 120.500 0.153 0.000 2.153 79 R HA -0.098 4.241 4.340 -0.000 0.000 0.218 79 R C 2.160 178.561 176.300 0.169 0.000 1.072 79 R CA 1.118 57.300 56.100 0.137 0.000 0.990 79 R CB -0.242 30.090 30.300 0.053 0.000 0.889 79 R HN 0.016 nan 8.270 nan 0.000 0.452 80 R N 0.245 120.826 120.500 0.135 0.000 2.066 80 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 80 R C 2.131 178.510 176.300 0.132 0.000 1.131 80 R CA 2.041 58.208 56.100 0.112 0.000 0.955 80 R CB -0.643 29.706 30.300 0.083 0.000 0.851 80 R HN 0.357 nan 8.270 nan 0.000 0.432 81 M N -0.732 118.954 119.600 0.142 0.000 2.226 81 M HA -0.287 4.192 4.480 -0.000 0.000 0.257 81 M C 1.701 178.061 176.300 0.100 0.000 1.070 81 M CA 2.209 57.565 55.300 0.093 0.000 1.087 81 M CB -0.370 32.272 32.600 0.072 0.000 1.278 81 M HN 0.198 nan 8.290 nan 0.000 0.426 82 F N 0.415 120.409 119.950 0.074 0.000 2.126 82 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 82 F C 2.226 178.067 175.800 0.067 0.000 1.096 82 F CA 1.489 59.550 58.000 0.102 0.000 1.255 82 F CB -0.544 38.534 39.000 0.130 0.000 0.997 82 F HN 0.269 nan 8.300 nan 0.000 0.479 83 D N -0.084 120.452 120.400 0.227 0.000 2.144 83 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 83 D C 1.761 178.107 176.300 0.078 0.000 0.978 83 D CA 1.041 55.111 54.000 0.116 0.000 0.833 83 D CB -0.592 40.258 40.800 0.082 0.000 0.961 83 D HN 0.398 nan 8.370 nan 0.000 0.470 84 N N 0.313 119.061 118.700 0.079 0.000 2.013 84 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 84 N C 1.972 177.508 175.510 0.043 0.000 1.051 84 N CA 0.876 53.959 53.050 0.056 0.000 0.851 84 N CB -0.161 38.360 38.487 0.055 0.000 1.044 84 N HN 0.059 nan 8.380 nan 0.000 0.422 85 M N 0.957 120.582 119.600 0.042 0.000 2.108 85 M HA -0.220 4.260 4.480 -0.000 0.000 0.257 85 M C 1.712 178.041 176.300 0.048 0.000 1.071 85 M CA 1.674 57.005 55.300 0.052 0.000 1.093 85 M CB -0.115 32.515 32.600 0.051 0.000 1.345 85 M HN 0.193 nan 8.290 nan 0.000 0.403 86 L N -0.576 120.688 121.223 0.069 0.000 2.240 86 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 86 L C 2.643 179.479 176.870 -0.057 0.000 1.106 86 L CA 0.674 55.524 54.840 0.016 0.000 0.793 86 L CB -0.683 41.410 42.059 0.056 0.000 0.927 86 L HN 0.365 nan 8.230 nan 0.000 0.446 87 A N 0.161 122.966 122.820 -0.025 0.000 1.873 87 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 87 A C 2.543 180.095 177.584 -0.053 0.000 1.186 87 A CA 1.573 53.590 52.037 -0.033 0.000 0.616 87 A CB -0.670 18.328 19.000 -0.004 0.000 0.823 87 A HN 0.353 nan 8.150 nan 0.000 0.442 88 A N -0.009 122.786 122.820 -0.043 0.000 1.877 88 A HA 0.131 4.450 4.320 -0.000 0.000 0.216 88 A C 2.510 180.019 177.584 -0.125 0.000 1.186 88 A CA 2.194 54.205 52.037 -0.044 0.000 0.620 88 A CB -1.078 17.921 19.000 -0.002 0.000 0.822 88 A HN 1.097 nan 8.150 nan 0.000 0.443 89 A N -0.882 121.787 122.820 -0.251 0.000 1.940 89 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 89 A C 2.047 179.440 177.584 -0.319 0.000 1.176 89 A CA 1.812 53.552 52.037 -0.495 0.000 0.631 89 A CB -0.416 17.910 19.000 -1.125 0.000 0.814 89 A HN 0.474 nan 8.150 nan 0.000 0.446 90 E N -0.024 120.051 120.200 -0.208 0.000 2.106 90 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 90 E C 2.227 178.770 176.600 -0.096 0.000 0.984 90 E CA 1.034 57.353 56.400 -0.134 0.000 0.806 90 E CB -0.324 29.319 29.700 -0.094 0.000 0.750 90 E HN 0.511 nan 8.360 nan 0.000 0.458 91 A N 0.594 123.366 122.820 -0.080 0.000 2.076 91 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 91 A C 2.030 179.585 177.584 -0.049 0.000 1.160 91 A CA 1.706 53.713 52.037 -0.050 0.000 0.653 91 A CB -0.200 18.782 19.000 -0.031 0.000 0.801 91 A HN 0.217 nan 8.150 nan 0.000 0.455 92 A N -2.126 120.651 122.820 -0.073 0.000 2.430 92 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 92 A C 1.441 178.980 177.584 -0.075 0.000 1.254 92 A CA 0.894 52.896 52.037 -0.059 0.000 0.914 92 A CB -0.627 18.345 19.000 -0.048 0.000 0.998 92 A HN 1.827 nan 8.150 nan 0.000 0.515 93 G N -1.378 107.369 108.800 -0.089 0.000 2.149 93 G HA2 0.171 4.131 3.960 -0.000 0.000 0.235 93 G HA3 0.171 4.131 3.960 -0.000 0.000 0.235 93 G C 0.188 175.025 174.900 -0.104 0.000 1.018 93 G CA 0.229 45.278 45.100 -0.084 0.000 0.728 93 G HN 1.653 nan 8.290 nan 0.000 0.508 94 A N 0.093 122.823 122.820 -0.151 0.000 2.318 94 A HA 0.948 5.268 4.320 -0.000 0.000 0.324 94 A C 0.477 177.972 177.584 -0.148 0.000 1.170 94 A CA 0.578 52.517 52.037 -0.163 0.000 0.810 94 A CB 1.173 20.002 19.000 -0.286 0.000 1.198 94 A HN 1.643 nan 8.150 nan 0.000 0.484 95 T N -0.687 113.856 114.554 -0.019 0.000 2.936 95 T HA 0.425 4.774 4.350 -0.000 0.000 0.282 95 T C 0.905 175.703 174.700 0.162 0.000 1.003 95 T CA -0.281 61.828 62.100 0.015 0.000 1.005 95 T CB 1.138 70.009 68.868 0.006 0.000 1.097 95 T HN 0.637 nan 8.240 nan 0.000 0.532 96 K N 0.823 121.285 120.400 0.103 0.000 2.211 96 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 96 K C 2.132 178.951 176.600 0.364 0.000 1.047 96 K CA 1.342 57.743 56.287 0.190 0.000 0.935 96 K CB -0.791 31.487 32.500 -0.370 0.000 0.728 96 K HN 0.593 nan 8.250 nan 0.000 0.452 97 A N 1.432 124.380 122.820 0.213 0.000 2.225 97 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 97 A C 0.825 178.547 177.584 0.230 0.000 1.164 97 A CA 1.412 53.588 52.037 0.232 0.000 0.710 97 A CB -0.277 18.792 19.000 0.115 0.000 0.780 97 A HN 0.305 nan 8.150 nan 0.000 0.473 98 D N -0.353 120.222 120.400 0.291 0.000 2.369 98 D HA 0.273 4.913 4.640 -0.000 0.000 0.211 98 D C 0.674 177.105 176.300 0.219 0.000 1.077 98 D CA 0.554 54.723 54.000 0.281 0.000 0.842 98 D CB 0.079 41.065 40.800 0.309 0.000 0.947 98 D HN 0.372 nan 8.370 nan 0.000 0.509 99 A N 1.172 124.037 122.820 0.075 0.000 2.491 99 A HA 0.241 4.561 4.320 -0.000 0.000 0.261 99 A C 1.485 178.949 177.584 -0.201 0.000 1.101 99 A CA -0.138 51.651 52.037 -0.414 0.000 0.772 99 A CB 0.299 19.098 19.000 -0.335 0.000 1.043 99 A HN 0.088 nan 8.150 nan 0.000 0.501 100 V N 0.494 120.276 119.914 -0.218 0.000 3.565 100 V HA 0.393 4.513 4.120 -0.000 0.000 0.260 100 V C 0.695 176.707 176.094 -0.137 0.000 1.231 100 V CA 0.829 63.064 62.300 -0.109 0.000 1.100 100 V CB -0.738 31.078 31.823 -0.011 0.000 0.807 100 V HN 0.819 nan 8.190 nan 0.000 0.454 101 R N 0.222 120.597 120.500 -0.207 0.000 2.535 101 R HA 0.667 5.007 4.340 -0.000 0.000 0.274 101 R C -2.106 174.068 176.300 -0.210 0.000 1.090 101 R CA -0.693 55.304 56.100 -0.171 0.000 0.930 101 R CB 1.971 32.207 30.300 -0.107 0.000 1.223 101 R HN 0.362 nan 8.270 nan 0.000 0.441 102 L N 3.139 124.247 121.223 -0.191 0.000 2.356 102 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 102 L C -0.648 176.099 176.870 -0.205 0.000 0.996 102 L CA -0.833 53.892 54.840 -0.191 0.000 0.822 102 L CB 2.441 44.395 42.059 -0.175 0.000 1.256 102 L HN 0.630 nan 8.230 nan 0.000 0.413 103 T N 2.615 117.025 114.554 -0.239 0.000 2.786 103 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 103 T C -0.295 174.083 174.700 -0.537 0.000 0.992 103 T CA -0.408 61.457 62.100 -0.393 0.000 0.954 103 T CB 1.772 70.417 68.868 -0.372 0.000 0.934 103 T HN 0.183 nan 8.240 nan 0.000 0.440 104 V N 4.652 124.234 119.914 -0.553 0.000 2.409 104 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 104 V C -0.882 174.933 176.094 -0.466 0.000 1.020 104 V CA -0.940 61.124 62.300 -0.394 0.000 0.848 104 V CB 0.758 32.483 31.823 -0.163 0.000 0.990 104 V HN 0.765 nan 8.190 nan 0.000 0.430 105 F N 4.570 124.501 119.950 -0.032 0.000 2.420 105 F HA 0.764 5.291 4.527 -0.000 0.000 0.342 105 F C 0.298 176.102 175.800 0.006 0.000 1.113 105 F CA -0.729 57.264 58.000 -0.010 0.000 1.059 105 F CB 1.895 40.883 39.000 -0.021 0.000 1.128 105 F HN 0.426 nan 8.300 nan 0.000 0.475 106 V N -0.545 119.489 119.914 0.200 0.000 3.141 106 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 106 V C 0.044 176.248 176.094 0.184 0.000 1.157 106 V CA -0.591 61.809 62.300 0.166 0.000 1.041 106 V CB 1.584 33.527 31.823 0.200 0.000 1.071 106 V HN 0.691 nan 8.190 nan 0.000 0.441 107 T N 0.345 115.022 114.554 0.205 0.000 3.037 107 T HA 0.209 4.559 4.350 -0.000 0.000 0.251 107 T C -0.002 174.824 174.700 0.210 0.000 1.079 107 T CA 1.228 63.438 62.100 0.185 0.000 1.067 107 T CB -0.347 68.608 68.868 0.145 0.000 0.948 107 T HN 0.882 nan 8.240 nan 0.000 0.496 108 D N 0.620 121.201 120.400 0.301 0.000 2.470 108 D HA 0.152 4.792 4.640 -0.000 0.000 0.233 108 D C 0.658 177.019 176.300 0.101 0.000 1.372 108 D CA -0.211 53.868 54.000 0.132 0.000 0.994 108 D CB 1.705 42.493 40.800 -0.019 0.000 1.377 108 D HN -0.069 nan 8.370 nan 0.000 0.586 109 V N 4.224 124.179 119.914 0.068 0.000 2.323 109 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 109 V C 2.274 178.369 176.094 0.001 0.000 1.041 109 V CA 2.552 64.888 62.300 0.061 0.000 1.025 109 V CB -0.182 31.669 31.823 0.047 0.000 0.656 109 V HN 0.648 nan 8.190 nan 0.000 0.451 110 A N -0.403 122.395 122.820 -0.037 0.000 1.917 110 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 110 A C 2.358 179.870 177.584 -0.119 0.000 1.182 110 A CA 2.495 54.494 52.037 -0.063 0.000 0.633 110 A CB -0.615 18.350 19.000 -0.058 0.000 0.819 110 A HN 0.620 nan 8.150 nan 0.000 0.448 111 K N -2.217 118.041 120.400 -0.238 0.000 2.116 111 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 111 K C 1.445 177.802 176.600 -0.404 0.000 1.052 111 K CA 1.294 57.330 56.287 -0.418 0.000 0.952 111 K CB -0.131 31.962 32.500 -0.680 0.000 0.729 111 K HN 0.555 nan 8.250 nan 0.000 0.446 112 Y N 0.468 120.783 120.300 0.025 0.000 2.509 112 Y HA 0.100 4.650 4.550 -0.000 0.000 0.270 112 Y C 1.967 177.884 175.900 0.029 0.000 1.103 112 Y CA 0.212 58.332 58.100 0.034 0.000 1.278 112 Y CB 0.011 38.501 38.460 0.050 0.000 1.087 112 Y HN 0.074 nan 8.280 nan 0.000 0.542 113 R N 0.219 120.792 120.500 0.122 0.000 2.091 113 R HA -0.089 4.250 4.340 -0.000 0.000 0.238 113 R C -1.038 175.291 176.300 0.049 0.000 1.136 113 R CA 1.266 57.410 56.100 0.074 0.000 0.959 113 R CB -2.282 28.035 30.300 0.027 0.000 0.856 113 R HN 0.159 nan 8.270 nan 0.000 0.437 114 P HA -0.154 nan 4.420 nan 0.000 0.215 114 P C 1.526 178.849 177.300 0.039 0.000 1.157 114 P CA 1.313 64.424 63.100 0.019 0.000 0.874 114 P CB -0.068 31.636 31.700 0.006 0.000 0.790 115 V N -0.563 119.403 119.914 0.087 0.000 2.295 115 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 115 V C 2.543 178.679 176.094 0.069 0.000 1.049 115 V CA 1.812 64.172 62.300 0.100 0.000 1.024 115 V CB -1.444 30.490 31.823 0.185 0.000 0.648 115 V HN -0.047 nan 8.190 nan 0.000 0.447 116 V N 0.732 120.706 119.914 0.100 0.000 2.233 116 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 116 V C 2.413 178.500 176.094 -0.011 0.000 1.050 116 V CA 2.384 64.736 62.300 0.085 0.000 1.010 116 V CB -1.037 30.881 31.823 0.158 0.000 0.637 116 V HN 0.548 nan 8.190 nan 0.000 0.444 117 N N 0.211 118.904 118.700 -0.013 0.000 2.096 117 N HA -0.269 4.471 4.740 -0.000 0.000 0.195 117 N C 1.843 177.323 175.510 -0.050 0.000 1.017 117 N CA 2.175 55.190 53.050 -0.059 0.000 0.870 117 N CB -0.410 38.044 38.487 -0.057 0.000 1.024 117 N HN 0.596 nan 8.380 nan 0.000 0.434 118 K N 0.899 121.283 120.400 -0.027 0.000 2.025 118 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 118 K C 1.884 178.464 176.600 -0.033 0.000 1.049 118 K CA 0.856 57.134 56.287 -0.015 0.000 0.933 118 K CB 0.000 32.501 32.500 0.000 0.000 0.714 118 K HN -0.095 nan 8.250 nan 0.000 0.438 119 V N 1.876 121.742 119.914 -0.081 0.000 2.392 119 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 119 V C 2.349 178.329 176.094 -0.189 0.000 1.059 119 V CA 1.799 63.996 62.300 -0.171 0.000 1.051 119 V CB -0.540 31.107 31.823 -0.294 0.000 0.658 119 V HN 0.429 nan 8.190 nan 0.000 0.455 120 Q N -0.424 119.294 119.800 -0.137 0.000 2.167 120 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 120 Q C 2.355 178.544 176.000 0.314 0.000 0.970 120 Q CA 1.389 57.265 55.803 0.122 0.000 0.855 120 Q CB -0.118 28.634 28.738 0.023 0.000 0.911 120 Q HN 0.577 nan 8.270 nan 0.000 0.438 121 K N 0.533 121.034 120.400 0.168 0.000 2.057 121 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 121 K C 1.544 178.229 176.600 0.143 0.000 1.050 121 K CA 1.409 57.820 56.287 0.206 0.000 0.935 121 K CB 0.180 32.746 32.500 0.111 0.000 0.715 121 K HN 0.095 nan 8.250 nan 0.000 0.439 122 D N 0.509 120.947 120.400 0.063 0.000 2.133 122 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 122 D C 1.802 178.096 176.300 -0.010 0.000 0.997 122 D CA 1.311 55.320 54.000 0.014 0.000 0.840 122 D CB -0.041 40.746 40.800 -0.022 0.000 0.947 122 D HN 0.287 nan 8.370 nan 0.000 0.452 123 I N -1.104 119.458 120.570 -0.014 0.000 2.400 123 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 123 I C 1.944 177.926 176.117 -0.224 0.000 1.109 123 I CA 0.522 61.705 61.300 -0.194 0.000 1.425 123 I CB 0.050 37.801 38.000 -0.416 0.000 1.094 123 I HN 0.047 nan 8.210 nan 0.000 0.425 124 W N 1.501 122.815 121.300 0.024 0.000 3.220 124 W HA 0.310 4.970 4.660 -0.000 0.000 0.328 124 W C 1.451 177.904 176.519 -0.110 0.000 1.205 124 W CA 0.766 58.094 57.345 -0.028 0.000 1.773 124 W CB -0.214 29.256 29.460 0.017 0.000 1.086 124 W HN 0.267 nan 8.180 nan 0.000 0.622 125 G N 2.174 111.059 108.800 0.141 0.000 2.574 125 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.286 125 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.286 125 G C 0.566 175.514 174.900 0.079 0.000 1.212 125 G CA 0.909 46.052 45.100 0.073 0.000 0.979 125 G HN 0.156 nan 8.290 nan 0.000 0.557 126 D N 2.043 122.446 120.400 0.006 0.000 2.323 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.209 126 D C 1.273 177.463 176.300 -0.183 0.000 0.973 126 D CA 1.987 56.002 54.000 0.024 0.000 0.874 126 D CB 0.378 41.193 40.800 0.025 0.000 0.930 126 D HN 1.460 nan 8.370 nan 0.000 0.521 127 G N 0.788 109.359 108.800 -0.382 0.000 2.347 127 G HA2 0.324 4.284 3.960 -0.000 0.000 0.303 127 G HA3 0.324 4.284 3.960 -0.000 0.000 0.303 127 G C -2.903 171.845 174.900 -0.254 0.000 1.481 127 G CA -1.008 43.763 45.100 -0.548 0.000 0.914 127 G HN -0.134 nan 8.290 nan 0.000 0.638 128 P HA 0.774 nan 4.420 nan 0.000 0.284 128 P C -1.458 175.621 177.300 -0.369 0.000 1.287 128 P CA -0.717 62.220 63.100 -0.272 0.000 0.824 128 P CB 0.681 32.334 31.700 -0.078 0.000 1.180 129 Y N -0.893 119.344 120.300 -0.105 0.000 2.468 129 Y HA 0.477 5.027 4.550 -0.000 0.000 0.342 129 Y C -1.725 173.971 175.900 -0.339 0.000 1.021 129 Y CA -2.076 55.812 58.100 -0.354 0.000 1.079 129 Y CB 0.576 38.841 38.460 -0.325 0.000 1.226 129 Y HN 0.287 nan 8.280 nan 0.000 0.460 130 P HA 0.272 nan 4.420 nan 0.000 0.276 130 P C -2.699 174.487 177.300 -0.189 0.000 1.252 130 P CA -1.526 61.437 63.100 -0.230 0.000 0.802 130 P CB 0.182 31.706 31.700 -0.293 0.000 1.035 131 P HA 0.225 nan 4.420 nan 0.000 0.269 131 P C -0.127 177.079 177.300 -0.157 0.000 1.215 131 P CA 0.149 63.173 63.100 -0.127 0.000 0.780 131 P CB 0.380 32.020 31.700 -0.099 0.000 0.898 132 R N -0.570 119.843 120.500 -0.145 0.000 2.752 132 R HA 0.828 5.168 4.340 -0.000 0.000 0.271 132 R C -1.617 174.602 176.300 -0.136 0.000 1.026 132 R CA -0.847 55.161 56.100 -0.153 0.000 0.901 132 R CB 1.317 31.518 30.300 -0.165 0.000 1.243 132 R HN 0.428 nan 8.270 nan 0.000 0.463 133 T N 0.126 114.587 114.554 -0.155 0.000 2.993 133 T HA 0.524 4.873 4.350 -0.000 0.000 0.312 133 T C -1.595 172.994 174.700 -0.184 0.000 1.115 133 T CA -0.581 61.431 62.100 -0.147 0.000 1.027 133 T CB 1.773 70.562 68.868 -0.132 0.000 1.116 133 T HN 0.391 nan 8.240 nan 0.000 0.464 134 V N 5.910 125.743 119.914 -0.135 0.000 2.443 134 V HA 0.613 4.733 4.120 -0.000 0.000 0.293 134 V C -0.454 175.595 176.094 -0.076 0.000 1.021 134 V CA -0.661 61.568 62.300 -0.118 0.000 0.848 134 V CB 1.055 32.843 31.823 -0.058 0.000 0.998 134 V HN 0.859 nan 8.190 nan 0.000 0.424 135 L N 3.292 124.469 121.223 -0.075 0.000 2.301 135 L HA 0.674 5.014 4.340 -0.000 0.000 0.264 135 L C -0.366 176.563 176.870 0.098 0.000 1.016 135 L CA -0.725 54.128 54.840 0.023 0.000 0.821 135 L CB 2.045 44.146 42.059 0.071 0.000 1.346 135 L HN 0.560 nan 8.230 nan 0.000 0.429 136 Q N 0.800 120.663 119.800 0.104 0.000 2.257 136 Q HA 0.657 4.997 4.340 -0.000 0.000 0.255 136 Q C -1.609 174.467 176.000 0.127 0.000 0.920 136 Q CA -0.451 55.423 55.803 0.117 0.000 0.927 136 Q CB 2.057 30.844 28.738 0.082 0.000 1.229 136 Q HN 0.486 nan 8.270 nan 0.000 0.433 137 V N 5.836 125.827 119.914 0.129 0.000 2.789 137 V HA 0.362 4.481 4.120 -0.000 0.000 0.311 137 V C -1.817 174.312 176.094 0.059 0.000 1.073 137 V CA -1.452 60.900 62.300 0.087 0.000 0.921 137 V CB 2.202 34.075 31.823 0.083 0.000 1.009 137 V HN 0.872 nan 8.190 nan 0.000 0.426 138 P HA 0.147 nan 4.420 nan 0.000 0.225 138 P C -0.030 177.284 177.300 0.024 0.000 1.156 138 P CA 0.676 63.794 63.100 0.030 0.000 0.787 138 P CB 0.680 32.390 31.700 0.017 0.000 0.802 139 A N -0.800 122.025 122.820 0.009 0.000 2.589 139 A HA 0.668 4.987 4.320 -0.000 0.000 0.296 139 A C -1.211 176.365 177.584 -0.014 0.000 1.062 139 A CA -0.605 51.433 52.037 0.002 0.000 0.686 139 A CB 0.673 19.669 19.000 -0.006 0.000 1.282 139 A HN -0.019 nan 8.150 nan 0.000 0.404 140 L N 0.210 121.431 121.223 -0.004 0.000 2.271 140 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 140 L C -0.170 176.687 176.870 -0.022 0.000 1.013 140 L CA -1.113 53.727 54.840 -0.001 0.000 0.820 140 L CB 1.343 43.437 42.059 0.058 0.000 1.352 140 L HN 0.825 nan 8.230 nan 0.000 0.443 141 D N 1.220 121.611 120.400 -0.015 0.000 2.488 141 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 141 D C 0.261 176.458 176.300 -0.172 0.000 1.138 141 D CA 0.628 54.577 54.000 -0.084 0.000 0.873 141 D CB 0.420 41.176 40.800 -0.074 0.000 1.183 141 D HN 0.535 nan 8.370 nan 0.000 0.458 142 Q N 1.712 121.444 119.800 -0.114 0.000 2.475 142 Q HA -0.240 4.100 4.340 -0.000 0.000 0.280 142 Q C 0.751 176.700 176.000 -0.086 0.000 1.234 142 Q CA 0.923 56.664 55.803 -0.103 0.000 0.873 142 Q CB -2.498 26.162 28.738 -0.129 0.000 1.256 142 Q HN 1.103 nan 8.270 nan 0.000 0.475 143 G N -0.363 108.403 108.800 -0.057 0.000 2.258 143 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 143 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 143 G C -0.015 174.869 174.900 -0.026 0.000 1.021 143 G CA 0.383 45.466 45.100 -0.029 0.000 0.798 143 G HN 0.772 nan 8.290 nan 0.000 0.507 144 D N -0.607 119.766 120.400 -0.044 0.000 2.360 144 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 144 D C 2.127 178.419 176.300 -0.013 0.000 1.184 144 D CA 0.146 54.128 54.000 -0.030 0.000 0.930 144 D CB 0.523 41.311 40.800 -0.020 0.000 1.161 144 D HN 0.418 nan 8.370 nan 0.000 0.447 145 I N -1.219 119.315 120.570 -0.060 0.000 3.427 145 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 145 I C 0.461 176.483 176.117 -0.157 0.000 1.249 145 I CA 0.085 61.292 61.300 -0.154 0.000 1.421 145 I CB 0.290 38.033 38.000 -0.428 0.000 1.086 145 I HN 0.204 nan 8.210 nan 0.000 0.448 146 A N 0.719 123.502 122.820 -0.061 0.000 2.577 146 A HA 0.741 5.060 4.320 -0.000 0.000 0.297 146 A C -1.211 176.406 177.584 0.054 0.000 1.060 146 A CA -0.434 51.597 52.037 -0.010 0.000 0.697 146 A CB 1.375 20.335 19.000 -0.067 0.000 1.281 146 A HN 0.298 nan 8.150 nan 0.000 0.402 147 E N 1.162 121.405 120.200 0.072 0.000 2.308 147 E HA 0.652 5.002 4.350 -0.000 0.000 0.275 147 E C -1.865 174.746 176.600 0.019 0.000 0.890 147 E CA -0.454 55.955 56.400 0.016 0.000 0.754 147 E CB 1.936 31.657 29.700 0.034 0.000 1.207 147 E HN 0.692 nan 8.360 nan 0.000 0.426 148 I N 2.666 123.171 120.570 -0.108 0.000 2.530 148 I HA 0.385 4.555 4.170 -0.000 0.000 0.297 148 I C -1.419 174.643 176.117 -0.090 0.000 1.011 148 I CA -0.715 60.487 61.300 -0.163 0.000 1.107 148 I CB 1.463 39.247 38.000 -0.359 0.000 1.285 148 I HN 0.488 nan 8.210 nan 0.000 0.436 149 D N 5.626 125.984 120.400 -0.069 0.000 2.408 149 D HA 0.521 5.161 4.640 -0.000 0.000 0.243 149 D C -0.332 175.954 176.300 -0.024 0.000 1.075 149 D CA -0.035 53.967 54.000 0.003 0.000 0.832 149 D CB 2.077 42.926 40.800 0.082 0.000 1.162 149 D HN 0.667 nan 8.370 nan 0.000 0.515 150 G N 0.678 109.508 108.800 0.050 0.000 2.452 150 G HA2 0.607 4.566 3.960 -0.000 0.000 0.324 150 G HA3 0.607 4.566 3.960 -0.000 0.000 0.324 150 G C -0.599 174.337 174.900 0.060 0.000 1.214 150 G CA -0.426 44.685 45.100 0.019 0.000 0.947 150 G HN 0.250 nan 8.290 nan 0.000 0.478 151 T N 0.900 115.330 114.554 -0.207 0.000 2.886 151 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 151 T C -1.329 173.185 174.700 -0.310 0.000 1.012 151 T CA -0.108 61.894 62.100 -0.163 0.000 0.982 151 T CB 1.137 69.890 68.868 -0.192 0.000 1.018 151 T HN 0.304 nan 8.240 nan 0.000 0.451 152 F N 1.395 121.295 119.950 -0.082 0.000 2.603 152 F HA 0.617 5.144 4.527 -0.000 0.000 0.317 152 F C -0.930 174.883 175.800 0.021 0.000 1.066 152 F CA -1.176 56.828 58.000 0.006 0.000 0.941 152 F CB 1.688 40.685 39.000 -0.005 0.000 1.291 152 F HN 0.512 nan 8.300 nan 0.000 0.472 153 Y N 1.702 122.005 120.300 0.005 0.000 2.338 153 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 153 Y C -0.650 175.149 175.900 -0.169 0.000 0.968 153 Y CA -0.990 56.924 58.100 -0.310 0.000 1.123 153 Y CB 0.919 39.131 38.460 -0.414 0.000 1.165 153 Y HN 0.772 nan 8.280 nan 0.000 0.452 154 A N 0.000 122.457 122.820 -0.605 0.000 2.254 154 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 154 A CA 0.000 51.734 52.037 -0.505 0.000 0.836 154 A CB 0.000 18.838 19.000 -0.269 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486