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 2okf_1_B DATA FIRST_RESID 4 DATA SEQUENCE RDVFHEVVKT ALKKDGWQIT DDPLTISVGG VNLXXXXXXX KLIAAERQGQ DATA SEQUENCE KIAVEVKSFL KQSSAISEFH TALGQFINYR GALRKVEPDR VLYLAVPLTT DATA SEQUENCE YKTFFQLDFP KEIIIENQVK XLVYDVEQEV IFQWIN 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.426 176.300 0.209 0.000 0.893 4 R CA 0.000 56.211 56.100 0.186 0.000 0.921 4 R CB 0.000 30.351 30.300 0.084 0.000 0.687 5 D N 0.642 121.116 120.400 0.124 0.000 2.149 5 D HA 0.049 4.689 4.640 0.001 0.000 0.198 5 D C 2.047 178.429 176.300 0.135 0.000 0.990 5 D CA 2.127 56.179 54.000 0.087 0.000 0.839 5 D CB -0.430 40.386 40.800 0.027 0.000 0.948 5 D HN 0.397 nan 8.370 nan 0.000 0.460 6 V N -0.306 119.680 119.914 0.121 0.000 2.295 6 V HA -0.128 3.992 4.120 0.001 0.000 0.246 6 V C 2.420 178.492 176.094 -0.035 0.000 1.049 6 V CA 1.693 63.999 62.300 0.010 0.000 1.024 6 V CB -0.766 31.010 31.823 -0.078 0.000 0.648 6 V HN 0.558 nan 8.190 nan 0.000 0.447 7 F N -0.357 119.655 119.950 0.102 0.000 2.234 7 F HA -0.111 4.417 4.527 0.002 0.000 0.299 7 F C 2.400 178.225 175.800 0.041 0.000 1.087 7 F CA 1.905 59.971 58.000 0.111 0.000 1.340 7 F CB -0.724 38.375 39.000 0.166 0.000 1.031 7 F HN 0.237 nan 8.300 nan 0.000 0.500 8 H N 0.178 119.335 119.070 0.146 0.000 2.319 8 H HA -0.133 4.424 4.556 0.001 0.000 0.299 8 H C 2.163 177.478 175.328 -0.021 0.000 1.092 8 H CA 1.996 58.068 56.048 0.039 0.000 1.302 8 H CB 0.089 29.878 29.762 0.046 0.000 1.373 8 H HN -0.013 nan 8.280 nan 0.000 0.497 9 E N -0.013 120.260 120.200 0.122 0.000 2.106 9 E HA -0.110 4.240 4.350 0.001 0.000 0.192 9 E C 2.586 179.153 176.600 -0.054 0.000 0.984 9 E CA 0.894 57.316 56.400 0.036 0.000 0.806 9 E CB -0.389 29.337 29.700 0.042 0.000 0.750 9 E HN 0.362 nan 8.360 nan 0.000 0.458 10 V N 1.023 120.890 119.914 -0.079 0.000 2.332 10 V HA -0.227 3.894 4.120 0.001 0.000 0.248 10 V C 2.538 178.523 176.094 -0.181 0.000 1.055 10 V CA 1.424 63.664 62.300 -0.100 0.000 1.038 10 V CB -0.491 31.290 31.823 -0.070 0.000 0.651 10 V HN 0.072 nan 8.190 nan 0.000 0.450 11 V N -0.477 119.241 119.914 -0.328 0.000 2.427 11 V HA -0.244 3.876 4.120 0.001 0.000 0.248 11 V C 2.385 178.307 176.094 -0.288 0.000 1.051 11 V CA 1.898 63.919 62.300 -0.466 0.000 1.048 11 V CB -0.701 30.756 31.823 -0.609 0.000 0.666 11 V HN 0.533 nan 8.190 nan 0.000 0.456 12 K N -0.150 120.108 120.400 -0.238 0.000 2.063 12 K HA -0.168 4.153 4.320 0.001 0.000 0.208 12 K C 2.263 178.821 176.600 -0.069 0.000 1.048 12 K CA 1.956 58.158 56.287 -0.142 0.000 0.928 12 K CB -0.496 31.944 32.500 -0.101 0.000 0.713 12 K HN 0.429 nan 8.250 nan 0.000 0.442 13 T N 0.955 115.471 114.554 -0.063 0.000 2.708 13 T HA -0.164 4.187 4.350 0.001 0.000 0.266 13 T C 1.970 176.662 174.700 -0.013 0.000 1.037 13 T CA 1.453 63.538 62.100 -0.025 0.000 1.146 13 T CB -0.274 68.580 68.868 -0.023 0.000 0.865 13 T HN 0.353 nan 8.240 nan 0.000 0.435 14 A N 1.043 123.835 122.820 -0.047 0.000 1.902 14 A HA 0.006 4.327 4.320 0.001 0.000 0.217 14 A C 2.307 179.893 177.584 0.003 0.000 1.181 14 A CA 1.212 53.231 52.037 -0.029 0.000 0.623 14 A CB -0.861 18.095 19.000 -0.073 0.000 0.818 14 A HN 0.465 nan 8.150 nan 0.000 0.443 15 L N -0.656 120.547 121.223 -0.034 0.000 1.989 15 L HA -0.234 4.106 4.340 0.001 0.000 0.211 15 L C 2.623 179.636 176.870 0.238 0.000 1.071 15 L CA 1.944 56.821 54.840 0.061 0.000 0.749 15 L CB -0.417 41.621 42.059 -0.035 0.000 0.890 15 L HN 0.343 nan 8.230 nan 0.000 0.431 16 K N -0.058 120.425 120.400 0.137 0.000 2.147 16 K HA -0.178 4.142 4.320 0.001 0.000 0.205 16 K C 2.096 178.766 176.600 0.117 0.000 1.049 16 K CA 1.165 57.530 56.287 0.131 0.000 0.936 16 K CB -0.069 32.475 32.500 0.074 0.000 0.722 16 K HN 0.254 nan 8.250 nan 0.000 0.446 17 K N 0.692 121.152 120.400 0.100 0.000 2.209 17 K HA -0.134 4.186 4.320 0.001 0.000 0.204 17 K C 0.809 177.476 176.600 0.112 0.000 1.048 17 K CA 1.200 57.538 56.287 0.085 0.000 0.940 17 K CB 0.043 32.583 32.500 0.067 0.000 0.729 17 K HN 0.080 nan 8.250 nan 0.000 0.451 18 D N -0.806 119.712 120.400 0.195 0.000 2.325 18 D HA 0.078 4.719 4.640 0.001 0.000 0.225 18 D C 0.662 177.038 176.300 0.126 0.000 1.096 18 D CA 0.435 54.578 54.000 0.238 0.000 0.844 18 D CB 0.672 41.733 40.800 0.435 0.000 0.925 18 D HN 0.348 nan 8.370 nan 0.000 0.513 19 G N 0.062 108.912 108.800 0.083 0.000 2.143 19 G HA2 -0.266 3.695 3.960 0.001 0.000 0.249 19 G HA3 -0.266 3.695 3.960 0.001 0.000 0.249 19 G C -0.150 174.672 174.900 -0.130 0.000 0.981 19 G CA -0.406 44.664 45.100 -0.050 0.000 0.665 19 G HN 0.187 nan 8.290 nan 0.000 0.528 20 W N 0.716 122.032 121.300 0.026 0.000 2.261 20 W HA 0.591 5.252 4.660 0.001 0.000 0.323 20 W C 0.777 177.303 176.519 0.012 0.000 1.243 20 W CA -0.357 57.001 57.345 0.022 0.000 1.210 20 W CB 0.745 30.235 29.460 0.049 0.000 1.149 20 W HN 0.228 nan 8.180 nan 0.000 0.562 21 Q N 3.687 123.606 119.800 0.198 0.000 2.303 21 Q HA 0.386 4.726 4.340 0.001 0.000 0.257 21 Q C -0.697 175.392 176.000 0.148 0.000 0.941 21 Q CA -0.525 55.353 55.803 0.125 0.000 0.931 21 Q CB 0.633 29.408 28.738 0.061 0.000 1.215 21 Q HN 0.501 nan 8.270 nan 0.000 0.437 22 I N 4.053 124.689 120.570 0.111 0.000 2.396 22 I HA 0.024 4.195 4.170 0.001 0.000 0.289 22 I C 1.305 177.462 176.117 0.067 0.000 1.056 22 I CA 0.113 61.465 61.300 0.086 0.000 1.365 22 I CB 1.233 39.269 38.000 0.060 0.000 1.407 22 I HN 0.802 nan 8.210 nan 0.000 0.509 23 T N -0.047 114.545 114.554 0.064 0.000 2.990 23 T HA 0.227 4.578 4.350 0.001 0.000 0.249 23 T C 0.337 175.060 174.700 0.037 0.000 1.039 23 T CA 0.016 62.145 62.100 0.048 0.000 1.036 23 T CB 0.388 69.285 68.868 0.049 0.000 0.994 23 T HN 0.430 nan 8.240 nan 0.000 0.489 24 D N 0.830 121.253 120.400 0.038 0.000 2.886 24 D HA 0.496 5.137 4.640 0.001 0.000 0.216 24 D C -2.017 174.308 176.300 0.041 0.000 1.256 24 D CA -0.220 53.799 54.000 0.031 0.000 0.844 24 D CB 2.296 43.107 40.800 0.018 0.000 1.669 24 D HN 0.161 nan 8.370 nan 0.000 0.513 25 D N 2.138 122.567 120.400 0.048 0.000 2.333 25 D HA 0.224 4.865 4.640 0.001 0.000 0.225 25 D C -2.559 173.768 176.300 0.044 0.000 1.345 25 D CA -0.877 53.173 54.000 0.083 0.000 0.971 25 D CB 1.373 42.261 40.800 0.147 0.000 1.451 25 D HN 0.027 nan 8.370 nan 0.000 0.561 26 P HA 0.362 nan 4.420 nan 0.000 0.281 26 P C -0.587 176.710 177.300 -0.004 0.000 1.249 26 P CA -0.855 62.253 63.100 0.014 0.000 0.810 26 P CB 1.064 32.754 31.700 -0.017 0.000 1.008 27 L N 2.863 124.074 121.223 -0.020 0.000 2.315 27 L HA 0.293 4.633 4.340 0.001 0.000 0.283 27 L C 0.205 177.034 176.870 -0.069 0.000 1.089 27 L CA 0.319 55.136 54.840 -0.039 0.000 0.833 27 L CB -0.158 41.870 42.059 -0.052 0.000 1.170 27 L HN 0.570 nan 8.230 nan 0.000 0.442 28 T N 3.601 118.126 114.554 -0.048 0.000 2.875 28 T HA 0.708 5.059 4.350 0.001 0.000 0.284 28 T C -0.053 174.619 174.700 -0.047 0.000 0.995 28 T CA -0.595 61.475 62.100 -0.050 0.000 1.060 28 T CB 1.048 69.900 68.868 -0.027 0.000 0.967 28 T HN 0.472 nan 8.240 nan 0.000 0.476 29 I N 1.608 122.149 120.570 -0.047 0.000 2.447 29 I HA 0.579 4.750 4.170 0.001 0.000 0.287 29 I C 0.243 176.359 176.117 -0.001 0.000 1.023 29 I CA -0.807 60.477 61.300 -0.027 0.000 1.083 29 I CB 1.627 39.605 38.000 -0.036 0.000 1.245 29 I HN 0.949 nan 8.210 nan 0.000 0.434 30 S N 5.596 121.297 115.700 0.002 0.000 2.552 30 S HA 0.845 5.316 4.470 0.001 0.000 0.314 30 S C -0.835 173.771 174.600 0.009 0.000 1.099 30 S CA -0.666 57.539 58.200 0.009 0.000 1.070 30 S CB 1.818 65.022 63.200 0.005 0.000 0.998 30 S HN 0.421 nan 8.310 nan 0.000 0.474 31 V N 1.734 121.656 119.914 0.014 0.000 3.098 31 V HA 0.748 4.868 4.120 0.001 0.000 0.294 31 V C 0.607 176.708 176.094 0.011 0.000 1.351 31 V CA 0.803 63.109 62.300 0.011 0.000 0.999 31 V CB 1.380 33.209 31.823 0.011 0.000 1.104 31 V HN 2.342 nan 8.190 nan 0.000 0.438 32 G N 3.583 112.388 108.800 0.008 0.000 2.305 32 G HA2 0.116 4.076 3.960 0.001 0.000 0.287 32 G HA3 0.116 4.076 3.960 0.001 0.000 0.287 32 G C 1.539 176.443 174.900 0.007 0.000 1.036 32 G CA 1.351 46.455 45.100 0.006 0.000 0.887 32 G HN 2.740 nan 8.290 nan 0.000 0.505 33 G N -3.541 105.263 108.800 0.007 0.000 2.176 33 G HA2 0.027 3.987 3.960 0.001 0.000 0.253 33 G HA3 0.027 3.987 3.960 0.001 0.000 0.253 33 G C 0.261 175.167 174.900 0.009 0.000 0.979 33 G CA 0.502 45.606 45.100 0.007 0.000 0.641 33 G HN 1.696 nan 8.290 nan 0.000 0.530 34 V N 0.643 120.564 119.914 0.013 0.000 2.735 34 V HA 0.616 4.737 4.120 0.001 0.000 0.310 34 V C -0.733 175.375 176.094 0.023 0.000 1.061 34 V CA -1.350 60.961 62.300 0.018 0.000 0.913 34 V CB 2.008 33.843 31.823 0.021 0.000 1.005 34 V HN 0.224 nan 8.190 nan 0.000 0.428 35 N N 3.484 122.199 118.700 0.025 0.000 2.469 35 N HA 0.608 5.349 4.740 0.001 0.000 0.253 35 N C -0.637 174.900 175.510 0.045 0.000 0.970 35 N CA -0.346 52.720 53.050 0.027 0.000 0.940 35 N CB 1.684 40.182 38.487 0.018 0.000 1.128 35 N HN 0.433 nan 8.380 nan 0.000 0.503 45 L N 2.190 123.405 121.223 -0.012 0.000 2.456 45 L HA 0.474 4.815 4.340 0.001 0.000 0.272 45 L C 0.572 177.461 176.870 0.032 0.000 1.189 45 L CA -0.529 54.293 54.840 -0.030 0.000 0.846 45 L CB 0.797 42.745 42.059 -0.185 0.000 1.111 45 L HN 0.615 nan 8.230 nan 0.000 0.475 46 I N 2.502 123.080 120.570 0.013 0.000 2.336 46 I HA 0.380 4.551 4.170 0.001 0.000 0.292 46 I C 0.252 176.367 176.117 -0.004 0.000 0.991 46 I CA -0.232 61.064 61.300 -0.007 0.000 1.227 46 I CB 1.609 39.544 38.000 -0.108 0.000 1.366 46 I HN 0.607 nan 8.210 nan 0.000 0.466 47 A N 5.464 128.292 122.820 0.013 0.000 2.292 47 A HA 0.918 5.239 4.320 0.001 0.000 0.319 47 A C -0.357 177.260 177.584 0.055 0.000 1.206 47 A CA -0.294 51.760 52.037 0.029 0.000 0.835 47 A CB 1.048 20.064 19.000 0.026 0.000 1.164 47 A HN 0.845 nan 8.150 nan 0.000 0.505 48 A N 2.155 125.029 122.820 0.090 0.000 2.593 48 A HA 0.886 5.207 4.320 0.001 0.000 0.290 48 A C -0.810 176.943 177.584 0.282 0.000 1.126 48 A CA -0.253 51.890 52.037 0.176 0.000 0.695 48 A CB 1.297 20.406 19.000 0.182 0.000 1.290 48 A HN 1.185 nan 8.150 nan 0.000 0.414 49 E N 0.001 120.416 120.200 0.359 0.000 2.412 49 E HA 0.752 5.103 4.350 0.001 0.000 0.279 49 E C -1.081 175.581 176.600 0.103 0.000 0.984 49 E CA -1.008 55.575 56.400 0.306 0.000 0.788 49 E CB 2.000 31.777 29.700 0.129 0.000 1.277 49 E HN 0.654 nan 8.360 nan 0.000 0.455 50 R N 1.190 121.562 120.500 -0.213 0.000 2.515 50 R HA 0.096 4.436 4.340 0.001 0.000 0.278 50 R C -0.928 175.151 176.300 -0.369 0.000 1.107 50 R CA -0.348 55.430 56.100 -0.536 0.000 0.945 50 R CB 1.135 30.577 30.300 -1.430 0.000 1.219 50 R HN 0.610 nan 8.270 nan 0.000 0.434 51 Q N 1.886 121.539 119.800 -0.246 0.000 2.435 51 Q HA -0.235 4.106 4.340 0.001 0.000 0.312 51 Q C 0.662 176.590 176.000 -0.119 0.000 1.333 51 Q CA 1.643 57.346 55.803 -0.167 0.000 0.883 51 Q CB -1.524 27.105 28.738 -0.182 0.000 1.170 51 Q HN 1.211 nan 8.270 nan 0.000 0.443 52 G N -0.366 108.383 108.800 -0.086 0.000 2.212 52 G HA2 -0.397 3.564 3.960 0.001 0.000 0.266 52 G HA3 -0.397 3.564 3.960 0.001 0.000 0.266 52 G C 0.103 174.992 174.900 -0.019 0.000 0.978 52 G CA 0.716 45.791 45.100 -0.042 0.000 0.632 52 G HN 0.485 nan 8.290 nan 0.000 0.537 53 Q N 0.884 120.664 119.800 -0.033 0.000 2.295 53 Q HA 0.527 4.868 4.340 0.001 0.000 0.259 53 Q C 0.005 176.089 176.000 0.140 0.000 0.976 53 Q CA -0.181 55.642 55.803 0.033 0.000 0.923 53 Q CB 0.306 29.044 28.738 -0.001 0.000 1.185 53 Q HN 0.417 nan 8.270 nan 0.000 0.410 54 K N 4.978 125.458 120.400 0.134 0.000 2.182 54 K HA 0.536 4.857 4.320 0.001 0.000 0.262 54 K C -0.462 176.234 176.600 0.159 0.000 0.957 54 K CA -0.547 55.831 56.287 0.151 0.000 0.842 54 K CB 1.227 33.779 32.500 0.086 0.000 1.099 54 K HN 0.629 nan 8.250 nan 0.000 0.438 55 I N -1.788 118.876 120.570 0.156 0.000 2.969 55 I HA 0.811 4.981 4.170 0.001 0.000 0.307 55 I C -1.374 174.801 176.117 0.095 0.000 1.149 55 I CA -1.133 60.247 61.300 0.133 0.000 1.008 55 I CB 2.425 40.442 38.000 0.028 0.000 1.232 55 I HN 0.563 nan 8.210 nan 0.000 0.435 56 A N 3.650 126.541 122.820 0.119 0.000 2.371 56 A HA 0.829 5.150 4.320 0.001 0.000 0.311 56 A C -1.179 176.483 177.584 0.131 0.000 1.068 56 A CA -0.628 51.450 52.037 0.069 0.000 0.744 56 A CB 1.839 20.846 19.000 0.012 0.000 1.239 56 A HN 0.576 nan 8.150 nan 0.000 0.435 57 V N 2.050 122.010 119.914 0.078 0.000 2.483 57 V HA 0.367 4.488 4.120 0.001 0.000 0.297 57 V C -0.021 176.128 176.094 0.093 0.000 1.027 57 V CA -0.523 61.843 62.300 0.110 0.000 0.855 57 V CB 1.613 33.440 31.823 0.007 0.000 0.995 57 V HN 0.972 nan 8.190 nan 0.000 0.424 58 E N 4.300 124.610 120.200 0.184 0.000 2.044 58 E HA 0.402 4.753 4.350 0.001 0.000 0.282 58 E C -1.064 175.658 176.600 0.203 0.000 1.031 58 E CA -0.385 56.148 56.400 0.223 0.000 0.824 58 E CB 1.304 31.220 29.700 0.360 0.000 1.076 58 E HN 0.523 nan 8.360 nan 0.000 0.395 59 V N 5.851 125.856 119.914 0.151 0.000 2.461 59 V HA 0.266 4.386 4.120 0.001 0.000 0.275 59 V C 0.175 176.370 176.094 0.169 0.000 1.047 59 V CA -0.276 62.107 62.300 0.138 0.000 0.955 59 V CB 1.093 32.962 31.823 0.076 0.000 0.988 59 V HN 0.567 nan 8.190 nan 0.000 0.471 60 K N 2.573 123.104 120.400 0.218 0.000 2.426 60 K HA 0.481 4.801 4.320 0.001 0.000 0.251 60 K C 0.578 177.268 176.600 0.150 0.000 0.941 60 K CA -0.371 55.984 56.287 0.114 0.000 0.808 60 K CB 2.214 34.774 32.500 0.100 0.000 1.265 60 K HN 0.671 nan 8.250 nan 0.000 0.432 61 S N 0.312 115.919 115.700 -0.156 0.000 2.506 61 S HA 0.143 4.614 4.470 0.001 0.000 0.219 61 S C 0.349 174.850 174.600 -0.166 0.000 1.031 61 S CA -0.222 57.700 58.200 -0.463 0.000 0.911 61 S CB -0.385 61.997 63.200 -1.363 0.000 0.812 61 S HN 0.571 nan 8.310 nan 0.000 0.497 62 F N 1.781 121.613 119.950 -0.197 0.000 2.891 62 F HA -0.144 4.383 4.527 0.001 0.000 0.272 62 F C 0.009 175.701 175.800 -0.179 0.000 1.004 62 F CA -0.040 57.864 58.000 -0.161 0.000 0.938 62 F CB -1.675 37.252 39.000 -0.122 0.000 0.939 62 F HN 0.277 nan 8.300 nan 0.000 0.833 63 L N 0.254 121.406 121.223 -0.118 0.000 2.426 63 L HA 0.052 4.393 4.340 0.001 0.000 0.271 63 L C 1.648 178.492 176.870 -0.044 0.000 1.169 63 L CA -0.329 54.462 54.840 -0.082 0.000 0.836 63 L CB 0.755 42.755 42.059 -0.098 0.000 1.112 63 L HN 0.052 nan 8.230 nan 0.000 0.465 64 K N 0.823 121.211 120.400 -0.019 0.000 2.520 64 K HA -0.172 4.149 4.320 0.001 0.000 0.197 64 K C 1.591 178.179 176.600 -0.021 0.000 1.043 64 K CA 0.820 57.096 56.287 -0.018 0.000 0.944 64 K CB -0.438 32.059 32.500 -0.004 0.000 0.770 64 K HN 0.586 nan 8.250 nan 0.000 0.480 65 Q N 0.184 119.969 119.800 -0.024 0.000 2.170 65 Q HA 0.061 4.402 4.340 0.001 0.000 0.203 65 Q C 0.699 176.682 176.000 -0.027 0.000 0.976 65 Q CA 0.972 56.762 55.803 -0.021 0.000 0.858 65 Q CB 0.127 28.853 28.738 -0.020 0.000 0.907 65 Q HN 0.291 nan 8.270 nan 0.000 0.433 66 S N -0.988 114.687 115.700 -0.041 0.000 2.671 66 S HA 0.501 4.971 4.470 0.001 0.000 0.299 66 S C -0.735 173.835 174.600 -0.050 0.000 1.116 66 S CA -0.805 57.370 58.200 -0.041 0.000 0.912 66 S CB 1.719 64.889 63.200 -0.050 0.000 1.130 66 S HN 0.298 nan 8.310 nan 0.000 0.501 67 S N 0.998 116.672 115.700 -0.044 0.000 2.560 67 S HA 0.367 4.837 4.470 0.001 0.000 0.284 67 S C 1.275 175.812 174.600 -0.106 0.000 1.327 67 S CA -0.192 57.974 58.200 -0.057 0.000 1.055 67 S CB 0.723 63.904 63.200 -0.032 0.000 0.868 67 S HN 0.885 nan 8.310 nan 0.000 0.506 68 A N 2.651 125.359 122.820 -0.186 0.000 1.933 68 A HA -0.077 4.244 4.320 0.001 0.000 0.218 68 A C 1.952 179.286 177.584 -0.417 0.000 1.175 68 A CA 1.465 53.261 52.037 -0.401 0.000 0.628 68 A CB -0.870 17.591 19.000 -0.897 0.000 0.814 68 A HN 0.940 nan 8.150 nan 0.000 0.444 69 I N 0.833 121.275 120.570 -0.213 0.000 2.226 69 I HA -0.220 3.951 4.170 0.001 0.000 0.245 69 I C 2.714 178.704 176.117 -0.211 0.000 1.100 69 I CA 2.222 63.489 61.300 -0.055 0.000 1.374 69 I CB -0.356 37.666 38.000 0.037 0.000 1.057 69 I HN 0.436 nan 8.210 nan 0.000 0.413 70 S N -0.307 115.333 115.700 -0.101 0.000 2.368 70 S HA -0.201 4.270 4.470 0.001 0.000 0.224 70 S C 1.895 176.493 174.600 -0.003 0.000 1.029 70 S CA 1.306 59.508 58.200 0.002 0.000 0.988 70 S CB -0.858 62.366 63.200 0.040 0.000 0.838 70 S HN 0.624 nan 8.310 nan 0.000 0.462 71 E N 0.369 120.533 120.200 -0.060 0.000 2.110 71 E HA -0.055 4.296 4.350 0.001 0.000 0.193 71 E C 1.739 178.336 176.600 -0.006 0.000 0.988 71 E CA 1.217 57.528 56.400 -0.149 0.000 0.804 71 E CB -0.313 29.160 29.700 -0.379 0.000 0.745 71 E HN 0.590 nan 8.360 nan 0.000 0.458 72 F N 1.568 121.529 119.950 0.017 0.000 2.134 72 F HA -0.199 4.329 4.527 0.001 0.000 0.299 72 F C 2.140 178.052 175.800 0.186 0.000 1.097 72 F CA 1.535 59.673 58.000 0.230 0.000 1.264 72 F CB -0.279 38.900 39.000 0.298 0.000 1.001 72 F HN 0.064 nan 8.300 nan 0.000 0.479 73 H N -0.449 118.647 119.070 0.044 0.000 2.289 73 H HA -0.144 4.413 4.556 0.001 0.000 0.296 73 H C 2.286 177.554 175.328 -0.100 0.000 1.091 73 H CA 2.159 58.154 56.048 -0.088 0.000 1.274 73 H CB -1.164 28.596 29.762 -0.003 0.000 1.364 73 H HN 0.212 nan 8.280 nan 0.000 0.490 74 T N 0.972 115.582 114.554 0.094 0.000 2.777 74 T HA -0.061 4.290 4.350 0.001 0.000 0.266 74 T C 2.319 177.021 174.700 0.004 0.000 1.040 74 T CA 1.297 63.410 62.100 0.022 0.000 1.141 74 T CB -0.459 68.413 68.868 0.006 0.000 0.868 74 T HN 0.468 nan 8.240 nan 0.000 0.444 75 A N 1.280 124.120 122.820 0.034 0.000 1.908 75 A HA -0.043 4.278 4.320 0.001 0.000 0.218 75 A C 2.238 179.891 177.584 0.115 0.000 1.181 75 A CA 1.338 53.442 52.037 0.113 0.000 0.627 75 A CB -0.798 18.356 19.000 0.256 0.000 0.818 75 A HN 0.400 nan 8.150 nan 0.000 0.445 76 L N -0.008 121.196 121.223 -0.032 0.000 2.027 76 L HA 0.016 4.356 4.340 0.001 0.000 0.206 76 L C 2.428 179.298 176.870 0.001 0.000 1.074 76 L CA 2.384 57.167 54.840 -0.094 0.000 0.745 76 L CB -1.179 40.612 42.059 -0.445 0.000 0.898 76 L HN 0.293 nan 8.230 nan 0.000 0.433 77 G N -1.490 107.282 108.800 -0.048 0.000 2.421 77 G HA2 -0.280 3.681 3.960 0.001 0.000 0.216 77 G HA3 -0.280 3.681 3.960 0.001 0.000 0.216 77 G C 1.448 176.268 174.900 -0.134 0.000 1.171 77 G CA 0.777 45.839 45.100 -0.065 0.000 0.775 77 G HN 0.537 nan 8.290 nan 0.000 0.543 78 Q N -0.816 118.877 119.800 -0.179 0.000 2.061 78 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 78 Q C 2.229 177.959 176.000 -0.449 0.000 0.984 78 Q CA 1.463 56.975 55.803 -0.485 0.000 0.846 78 Q CB -0.325 28.216 28.738 -0.328 0.000 0.902 78 Q HN 0.518 nan 8.270 nan 0.000 0.421 79 F N 1.185 121.035 119.950 -0.166 0.000 2.095 79 F HA -0.260 4.267 4.527 0.001 0.000 0.298 79 F C 1.910 177.686 175.800 -0.039 0.000 1.104 79 F CA 1.201 59.191 58.000 -0.016 0.000 1.232 79 F CB -0.062 38.967 39.000 0.049 0.000 0.987 79 F HN 0.008 nan 8.300 nan 0.000 0.475 80 I N 0.566 121.197 120.570 0.102 0.000 2.226 80 I HA -0.296 3.875 4.170 0.001 0.000 0.245 80 I C 2.067 178.131 176.117 -0.089 0.000 1.100 80 I CA 1.237 62.554 61.300 0.030 0.000 1.374 80 I CB -1.590 36.448 38.000 0.063 0.000 1.057 80 I HN 0.249 nan 8.210 nan 0.000 0.413 81 N N 0.593 119.201 118.700 -0.153 0.000 2.084 81 N HA -0.198 4.543 4.740 0.001 0.000 0.190 81 N C 1.908 177.375 175.510 -0.071 0.000 1.030 81 N CA 1.378 54.341 53.050 -0.146 0.000 0.849 81 N CB -0.445 37.914 38.487 -0.213 0.000 1.012 81 N HN 0.293 nan 8.380 nan 0.000 0.423 82 Y N 1.407 121.642 120.300 -0.108 0.000 2.181 82 Y HA -0.031 4.520 4.550 0.002 0.000 0.288 82 Y C 2.565 178.344 175.900 -0.201 0.000 1.146 82 Y CA 0.619 58.636 58.100 -0.138 0.000 1.164 82 Y CB -0.759 37.618 38.460 -0.139 0.000 0.982 82 Y HN 0.069 nan 8.280 nan 0.000 0.515 83 R N 0.162 120.554 120.500 -0.181 0.000 2.073 83 R HA -0.119 4.222 4.340 0.001 0.000 0.234 83 R C 2.525 178.763 176.300 -0.102 0.000 1.134 83 R CA 1.522 57.477 56.100 -0.241 0.000 0.952 83 R CB -0.780 29.283 30.300 -0.396 0.000 0.850 83 R HN 0.402 nan 8.270 nan 0.000 0.433 84 G N -0.187 108.572 108.800 -0.068 0.000 2.418 84 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 84 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 84 G C 1.501 176.392 174.900 -0.015 0.000 1.158 84 G CA 0.719 45.800 45.100 -0.032 0.000 0.771 84 G HN 0.488 nan 8.290 nan 0.000 0.545 85 A N 0.580 123.402 122.820 0.003 0.000 1.873 85 A HA 0.141 4.462 4.320 0.001 0.000 0.215 85 A C 2.420 180.005 177.584 0.002 0.000 1.186 85 A CA 1.154 53.202 52.037 0.017 0.000 0.616 85 A CB -0.434 18.599 19.000 0.055 0.000 0.823 85 A HN 0.334 nan 8.150 nan 0.000 0.442 86 L N -0.933 120.285 121.223 -0.009 0.000 2.131 86 L HA -0.195 4.146 4.340 0.001 0.000 0.210 86 L C 2.807 179.666 176.870 -0.020 0.000 1.092 86 L CA 1.238 56.065 54.840 -0.021 0.000 0.759 86 L CB -0.438 41.597 42.059 -0.040 0.000 0.903 86 L HN 0.365 nan 8.230 nan 0.000 0.435 87 R N 0.039 120.525 120.500 -0.023 0.000 2.105 87 R HA -0.136 4.204 4.340 0.001 0.000 0.239 87 R C 1.629 177.924 176.300 -0.009 0.000 1.135 87 R CA 1.003 57.093 56.100 -0.017 0.000 0.967 87 R CB -0.101 30.190 30.300 -0.016 0.000 0.861 87 R HN 0.224 nan 8.270 nan 0.000 0.442 88 K N -0.032 120.364 120.400 -0.007 0.000 2.374 88 K HA 0.106 4.427 4.320 0.001 0.000 0.196 88 K C 1.208 177.807 176.600 -0.002 0.000 1.023 88 K CA 0.345 56.630 56.287 -0.003 0.000 1.103 88 K CB 1.134 33.633 32.500 -0.001 0.000 0.848 88 K HN 0.077 nan 8.250 nan 0.000 0.528 89 V N -0.251 119.661 119.914 -0.004 0.000 3.103 89 V HA 0.103 4.224 4.120 0.001 0.000 0.229 89 V C -0.052 176.040 176.094 -0.003 0.000 1.304 89 V CA 0.210 62.508 62.300 -0.003 0.000 1.298 89 V CB 0.693 32.514 31.823 -0.004 0.000 1.093 89 V HN 0.128 nan 8.190 nan 0.000 0.489 90 E N 1.594 121.791 120.200 -0.005 0.000 3.132 90 E HA 0.229 4.579 4.350 0.001 0.000 0.241 90 E C -2.191 174.408 176.600 -0.003 0.000 1.196 90 E CA -1.353 55.045 56.400 -0.002 0.000 0.869 90 E CB 1.667 31.366 29.700 -0.002 0.000 1.387 90 E HN 0.344 nan 8.360 nan 0.000 0.393 91 P HA -0.091 nan 4.420 nan 0.000 0.230 91 P C 0.240 177.540 177.300 0.001 0.000 1.158 91 P CA 0.776 63.874 63.100 -0.004 0.000 0.769 91 P CB 0.464 32.163 31.700 -0.003 0.000 0.807 92 D N -0.619 119.785 120.400 0.007 0.000 2.339 92 D HA 0.024 4.665 4.640 0.001 0.000 0.217 92 D C 0.811 177.126 176.300 0.025 0.000 1.050 92 D CA 0.173 54.182 54.000 0.014 0.000 0.856 92 D CB 0.316 41.125 40.800 0.015 0.000 0.922 92 D HN 0.206 nan 8.370 nan 0.000 0.518 93 R N 1.366 121.879 120.500 0.021 0.000 2.198 93 R HA 0.320 4.661 4.340 0.001 0.000 0.339 93 R C -0.897 175.417 176.300 0.024 0.000 1.020 93 R CA -0.306 55.815 56.100 0.035 0.000 0.864 93 R CB 0.860 31.177 30.300 0.027 0.000 1.105 93 R HN -0.268 nan 8.270 nan 0.000 0.463 94 V N 6.335 126.282 119.914 0.055 0.000 2.432 94 V HA 0.179 4.300 4.120 0.001 0.000 0.275 94 V C 0.016 176.111 176.094 0.001 0.000 1.043 94 V CA -0.719 61.586 62.300 0.008 0.000 0.925 94 V CB 1.211 33.060 31.823 0.043 0.000 0.985 94 V HN 0.617 nan 8.190 nan 0.000 0.466 95 L N 6.578 127.725 121.223 -0.127 0.000 2.305 95 L HA 0.508 4.848 4.340 0.001 0.000 0.281 95 L C -0.976 175.820 176.870 -0.124 0.000 1.085 95 L CA 0.324 55.110 54.840 -0.090 0.000 0.813 95 L CB 0.525 42.421 42.059 -0.273 0.000 1.157 95 L HN 0.533 nan 8.230 nan 0.000 0.436 96 Y N 4.446 124.905 120.300 0.265 0.000 2.446 96 Y HA 0.524 5.074 4.550 0.002 0.000 0.345 96 Y C -0.551 175.567 175.900 0.364 0.000 0.984 96 Y CA -0.891 57.420 58.100 0.352 0.000 1.058 96 Y CB 1.841 40.473 38.460 0.286 0.000 1.220 96 Y HN 0.491 nan 8.280 nan 0.000 0.455 97 L N 3.216 124.702 121.223 0.438 0.000 2.265 97 L HA 0.758 5.099 4.340 0.001 0.000 0.288 97 L C -0.224 176.785 176.870 0.233 0.000 1.058 97 L CA -0.397 54.635 54.840 0.320 0.000 0.809 97 L CB 0.219 42.375 42.059 0.161 0.000 1.179 97 L HN 0.697 nan 8.230 nan 0.000 0.429 98 A N 5.889 128.852 122.820 0.238 0.000 2.289 98 A HA 0.648 4.969 4.320 0.001 0.000 0.298 98 A C -0.591 177.239 177.584 0.410 0.000 1.208 98 A CA -0.041 52.140 52.037 0.240 0.000 0.845 98 A CB 0.483 19.538 19.000 0.091 0.000 1.125 98 A HN 1.163 nan 8.150 nan 0.000 0.517 99 V N 0.481 120.594 119.914 0.332 0.000 2.841 99 V HA 0.752 4.872 4.120 0.001 0.000 0.310 99 V C -3.187 172.804 176.094 -0.173 0.000 1.090 99 V CA -2.722 59.715 62.300 0.229 0.000 0.930 99 V CB 1.894 33.805 31.823 0.146 0.000 1.014 99 V HN 0.603 nan 8.190 nan 0.000 0.425 100 P HA 0.167 nan 4.420 nan 0.000 0.269 100 P C 0.663 177.824 177.300 -0.230 0.000 1.209 100 P CA -0.180 62.569 63.100 -0.585 0.000 0.776 100 P CB 0.749 32.300 31.700 -0.249 0.000 0.876 101 L N 3.623 124.709 121.223 -0.228 0.000 2.079 101 L HA -0.178 4.163 4.340 0.001 0.000 0.210 101 L C 2.095 178.953 176.870 -0.020 0.000 1.081 101 L CA 2.718 57.502 54.840 -0.093 0.000 0.752 101 L CB -1.799 40.140 42.059 -0.199 0.000 0.896 101 L HN 0.486 nan 8.230 nan 0.000 0.433 102 T N -5.014 109.507 114.554 -0.054 0.000 2.746 102 T HA -0.188 4.162 4.350 0.001 0.000 0.267 102 T C 1.768 176.463 174.700 -0.007 0.000 1.039 102 T CA 1.877 63.959 62.100 -0.030 0.000 1.142 102 T CB -1.180 67.674 68.868 -0.023 0.000 0.866 102 T HN 0.381 nan 8.240 nan 0.000 0.444 103 T N 0.744 115.302 114.554 0.006 0.000 2.777 103 T HA -0.044 4.306 4.350 0.001 0.000 0.266 103 T C 1.518 176.293 174.700 0.126 0.000 1.040 103 T CA 1.330 63.432 62.100 0.002 0.000 1.141 103 T CB -0.676 68.162 68.868 -0.051 0.000 0.868 103 T HN 0.500 nan 8.240 nan 0.000 0.444 104 Y N 2.245 122.584 120.300 0.065 0.000 2.165 104 Y HA -0.131 4.420 4.550 0.001 0.000 0.286 104 Y C 2.077 178.012 175.900 0.059 0.000 1.155 104 Y CA 1.317 59.483 58.100 0.109 0.000 1.164 104 Y CB -0.206 38.258 38.460 0.007 0.000 0.978 104 Y HN 0.082 nan 8.280 nan 0.000 0.513 105 K N -0.828 119.535 120.400 -0.063 0.000 2.366 105 K HA -0.026 4.295 4.320 0.001 0.000 0.198 105 K C 1.643 178.157 176.600 -0.143 0.000 1.044 105 K CA 1.315 57.513 56.287 -0.149 0.000 0.973 105 K CB 0.031 32.491 32.500 -0.067 0.000 0.767 105 K HN 0.541 nan 8.250 nan 0.000 0.475 106 T N -1.837 112.652 114.554 -0.108 0.000 3.571 106 T HA 0.018 4.369 4.350 0.001 0.000 0.217 106 T C 1.535 176.149 174.700 -0.142 0.000 0.925 106 T CA -0.307 61.733 62.100 -0.100 0.000 1.376 106 T CB -0.826 68.008 68.868 -0.056 0.000 1.375 106 T HN 0.027 nan 8.240 nan 0.000 0.404 107 F N 1.863 121.617 119.950 -0.326 0.000 2.091 107 F HA 0.069 4.597 4.527 0.001 0.000 0.299 107 F C 1.653 177.084 175.800 -0.615 0.000 1.103 107 F CA 1.104 58.797 58.000 -0.511 0.000 1.228 107 F CB -0.692 37.858 39.000 -0.749 0.000 0.984 107 F HN 0.175 nan 8.300 nan 0.000 0.477 108 F N 0.054 119.784 119.950 -0.366 0.000 2.802 108 F HA -0.024 4.503 4.527 0.001 0.000 0.300 108 F C 1.927 177.441 175.800 -0.476 0.000 1.168 108 F CA 0.412 58.119 58.000 -0.489 0.000 1.433 108 F CB -0.494 38.312 39.000 -0.323 0.000 1.115 108 F HN 0.065 nan 8.300 nan 0.000 0.582 109 Q N 0.027 119.641 119.800 -0.310 0.000 2.356 109 Q HA 0.212 4.552 4.340 0.001 0.000 0.205 109 Q C 0.681 176.539 176.000 -0.237 0.000 0.901 109 Q CA 0.184 55.828 55.803 -0.265 0.000 0.938 109 Q CB 0.148 28.744 28.738 -0.236 0.000 1.081 109 Q HN 0.365 nan 8.270 nan 0.000 0.517 110 L N 1.659 122.693 121.223 -0.314 0.000 2.461 110 L HA -0.013 4.328 4.340 0.001 0.000 0.272 110 L C 1.252 177.987 176.870 -0.224 0.000 1.197 110 L CA -0.358 54.322 54.840 -0.267 0.000 0.836 110 L CB 0.418 42.272 42.059 -0.342 0.000 1.105 110 L HN -0.058 nan 8.230 nan 0.000 0.477 111 D N 1.352 121.678 120.400 -0.124 0.000 2.123 111 D HA -0.237 4.404 4.640 0.001 0.000 0.196 111 D C 1.600 177.866 176.300 -0.057 0.000 0.992 111 D CA 1.489 55.445 54.000 -0.074 0.000 0.833 111 D CB -0.056 40.729 40.800 -0.024 0.000 0.954 111 D HN 0.536 nan 8.370 nan 0.000 0.455 112 F N 1.502 121.354 119.950 -0.163 0.000 2.060 112 F HA -0.044 4.483 4.527 0.001 0.000 0.295 112 F C -1.037 174.674 175.800 -0.147 0.000 1.120 112 F CA 0.922 58.851 58.000 -0.118 0.000 1.205 112 F CB -1.207 37.741 39.000 -0.087 0.000 0.986 112 F HN -0.027 nan 8.300 nan 0.000 0.470 113 P HA -0.201 nan 4.420 nan 0.000 0.217 113 P C 1.348 178.435 177.300 -0.354 0.000 1.150 113 P CA 1.977 64.694 63.100 -0.638 0.000 0.832 113 P CB -0.257 30.651 31.700 -1.321 0.000 0.787 114 K N 0.286 120.516 120.400 -0.283 0.000 2.032 114 K HA -0.255 4.066 4.320 0.001 0.000 0.209 114 K C 2.163 178.686 176.600 -0.129 0.000 1.048 114 K CA 1.850 58.049 56.287 -0.147 0.000 0.927 114 K CB -0.311 32.105 32.500 -0.141 0.000 0.712 114 K HN -0.105 nan 8.250 nan 0.000 0.441 115 E N 0.812 120.908 120.200 -0.173 0.000 2.077 115 E HA -0.154 4.196 4.350 0.001 0.000 0.193 115 E C 1.874 178.382 176.600 -0.153 0.000 0.989 115 E CA 1.308 57.623 56.400 -0.141 0.000 0.800 115 E CB -0.113 29.514 29.700 -0.121 0.000 0.746 115 E HN 0.298 nan 8.360 nan 0.000 0.452 116 I N 0.991 121.400 120.570 -0.268 0.000 2.226 116 I HA -0.246 3.925 4.170 0.001 0.000 0.245 116 I C 2.221 178.339 176.117 0.001 0.000 1.100 116 I CA 0.928 62.135 61.300 -0.156 0.000 1.374 116 I CB -0.949 36.934 38.000 -0.196 0.000 1.057 116 I HN 0.253 nan 8.210 nan 0.000 0.413 117 I N 0.869 121.463 120.570 0.041 0.000 2.163 117 I HA -0.292 3.879 4.170 0.001 0.000 0.243 117 I C 2.643 178.748 176.117 -0.020 0.000 1.085 117 I CA 1.800 63.121 61.300 0.034 0.000 1.347 117 I CB -0.723 37.276 38.000 -0.002 0.000 1.044 117 I HN 0.166 nan 8.210 nan 0.000 0.408 118 I N 0.417 120.972 120.570 -0.026 0.000 2.252 118 I HA -0.239 3.931 4.170 0.001 0.000 0.245 118 I C 2.349 178.460 176.117 -0.010 0.000 1.102 118 I CA 1.064 62.354 61.300 -0.018 0.000 1.385 118 I CB -0.390 37.599 38.000 -0.018 0.000 1.064 118 I HN 0.226 nan 8.210 nan 0.000 0.414 119 E N 0.791 120.982 120.200 -0.015 0.000 2.204 119 E HA -0.155 4.195 4.350 0.001 0.000 0.195 119 E C 1.116 177.723 176.600 0.011 0.000 0.990 119 E CA 0.845 57.243 56.400 -0.003 0.000 0.821 119 E CB -0.091 29.604 29.700 -0.008 0.000 0.750 119 E HN 0.511 nan 8.360 nan 0.000 0.477 120 N N 0.629 119.336 118.700 0.013 0.000 2.235 120 N HA 0.001 4.741 4.740 0.001 0.000 0.209 120 N C -0.586 174.949 175.510 0.043 0.000 1.122 120 N CA 0.131 53.201 53.050 0.033 0.000 0.845 120 N CB 0.912 39.422 38.487 0.038 0.000 1.004 120 N HN -0.016 nan 8.380 nan 0.000 0.499 121 Q N -0.419 119.392 119.800 0.019 0.000 2.453 121 Q HA -0.121 4.220 4.340 0.001 0.000 0.294 121 Q C -0.664 175.335 176.000 -0.001 0.000 1.295 121 Q CA 0.361 56.178 55.803 0.024 0.000 0.853 121 Q CB -2.189 26.581 28.738 0.054 0.000 1.193 121 Q HN 0.091 nan 8.270 nan 0.000 0.461 122 V N 0.972 120.801 119.914 -0.143 0.000 2.352 122 V HA 0.047 4.167 4.120 0.001 0.000 0.253 122 V C 1.052 176.965 176.094 -0.302 0.000 1.083 122 V CA 0.056 62.057 62.300 -0.499 0.000 0.993 122 V CB 0.341 31.816 31.823 -0.580 0.000 1.111 122 V HN 0.256 nan 8.190 nan 0.000 0.490 126 V N 5.216 124.951 119.914 -0.298 0.000 2.406 126 V HA 0.393 4.514 4.120 0.001 0.000 0.272 126 V C -0.534 175.529 176.094 -0.052 0.000 1.043 126 V CA -0.190 61.995 62.300 -0.192 0.000 0.915 126 V CB 0.982 32.603 31.823 -0.336 0.000 0.988 126 V HN 0.585 nan 8.190 nan 0.000 0.466 127 Y N 1.459 121.699 120.300 -0.101 0.000 2.446 127 Y HA 0.655 5.205 4.550 0.001 0.000 0.345 127 Y C -0.446 175.451 175.900 -0.007 0.000 0.984 127 Y CA -1.782 56.277 58.100 -0.068 0.000 1.058 127 Y CB 1.305 39.710 38.460 -0.092 0.000 1.220 127 Y HN 0.571 nan 8.280 nan 0.000 0.455 128 D N 3.017 123.448 120.400 0.051 0.000 2.316 128 D HA 0.162 4.803 4.640 0.001 0.000 0.245 128 D C 0.653 176.991 176.300 0.063 0.000 1.171 128 D CA 0.021 54.008 54.000 -0.022 0.000 0.856 128 D CB 2.039 42.832 40.800 -0.012 0.000 1.090 128 D HN 0.613 nan 8.370 nan 0.000 0.476 129 V N 4.470 124.395 119.914 0.019 0.000 2.307 129 V HA -0.187 3.933 4.120 0.001 0.000 0.245 129 V C 2.401 178.513 176.094 0.031 0.000 1.045 129 V CA 1.683 64.041 62.300 0.096 0.000 1.024 129 V CB -0.474 31.412 31.823 0.104 0.000 0.651 129 V HN 0.670 nan 8.190 nan 0.000 0.449 130 E N -0.376 119.828 120.200 0.007 0.000 2.077 130 E HA -0.239 4.111 4.350 0.001 0.000 0.193 130 E C 2.177 178.777 176.600 -0.001 0.000 0.989 130 E CA 1.150 57.546 56.400 -0.007 0.000 0.800 130 E CB 0.045 29.740 29.700 -0.009 0.000 0.746 130 E HN 0.503 nan 8.360 nan 0.000 0.452 131 Q N 0.105 119.911 119.800 0.010 0.000 2.424 131 Q HA 0.006 4.347 4.340 0.001 0.000 0.204 131 Q C -0.349 175.667 176.000 0.026 0.000 0.933 131 Q CA 0.448 56.260 55.803 0.015 0.000 0.929 131 Q CB 0.496 29.244 28.738 0.016 0.000 1.037 131 Q HN 0.343 nan 8.270 nan 0.000 0.511 132 E N -0.056 120.169 120.200 0.043 0.000 2.246 132 E HA -0.148 4.202 4.350 0.001 0.000 0.211 132 E C -0.539 176.090 176.600 0.047 0.000 1.278 132 E CA 0.385 56.815 56.400 0.050 0.000 0.694 132 E CB -2.081 27.627 29.700 0.013 0.000 1.166 132 E HN 0.201 nan 8.360 nan 0.000 0.370 133 V N -2.809 117.147 119.914 0.070 0.000 3.078 133 V HA 0.667 4.787 4.120 0.001 0.000 0.311 133 V C 0.245 176.375 176.094 0.060 0.000 1.138 133 V CA -1.231 61.104 62.300 0.058 0.000 1.007 133 V CB 2.197 34.058 31.823 0.063 0.000 1.045 133 V HN 0.217 nan 8.190 nan 0.000 0.432 134 I N 2.954 123.527 120.570 0.003 0.000 2.337 134 I HA 0.234 4.405 4.170 0.001 0.000 0.291 134 I C 0.675 176.777 176.117 -0.024 0.000 1.046 134 I CA -0.047 61.192 61.300 -0.101 0.000 1.324 134 I CB 1.167 39.008 38.000 -0.265 0.000 1.409 134 I HN 0.869 nan 8.210 nan 0.000 0.494 135 F N 6.105 125.954 119.950 -0.168 0.000 2.220 135 F HA 0.133 4.661 4.527 0.001 0.000 0.290 135 F C 0.800 176.505 175.800 -0.160 0.000 1.080 135 F CA 0.798 58.720 58.000 -0.131 0.000 1.318 135 F CB 0.281 39.207 39.000 -0.123 0.000 1.063 135 F HN 0.470 nan 8.300 nan 0.000 0.498 136 Q N -0.988 118.509 119.800 -0.503 0.000 2.438 136 Q HA 0.208 4.549 4.340 0.001 0.000 0.272 136 Q C -2.179 173.559 176.000 -0.436 0.000 0.994 136 Q CA -0.663 54.805 55.803 -0.558 0.000 0.887 136 Q CB 1.156 29.432 28.738 -0.770 0.000 1.432 136 Q HN 0.175 nan 8.270 nan 0.000 0.392 137 W N 4.065 125.245 121.300 -0.200 0.000 2.433 137 W HA 0.595 5.256 4.660 0.001 0.000 0.315 137 W C -0.364 176.114 176.519 -0.069 0.000 1.087 137 W CA -0.398 56.864 57.345 -0.138 0.000 1.205 137 W CB 1.006 30.386 29.460 -0.134 0.000 1.288 137 W HN 0.398 nan 8.180 nan 0.000 0.504 138 I N 4.743 125.460 120.570 0.245 0.000 2.390 138 I HA 0.192 4.363 4.170 0.001 0.000 0.283 138 I C 0.009 176.264 176.117 0.231 0.000 1.016 138 I CA -0.608 60.785 61.300 0.154 0.000 1.151 138 I CB 0.171 38.197 38.000 0.044 0.000 1.293 138 I HN 0.439 nan 8.210 nan 0.000 0.458 139 N N 0.000 118.819 118.700 0.198 0.000 1.763 139 N HA 0.000 4.741 4.740 0.001 0.000 0.220 139 N CA 0.000 53.153 53.050 0.171 0.000 0.885 139 N CB 0.000 38.583 38.487 0.159 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667