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 3p3f_1_E DATA FIRST_RESID 10 DATA SEQUENCE RFTHDFVVPP HKTVRHLYPE SPEFAEAPEV FATGFMVGLM EWACVRAMAP DATA SEQUENCE YLEPGEGSLG TAICVTHTAA TPPGLTVTVT AELRSXXGRR LSWRVSAHDG DATA SEQUENCE VDEIGSGTHE RAVIHLEKFN AKVRQKTPA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.439 176.300 0.232 0.000 0.893 10 R CA 0.000 56.207 56.100 0.178 0.000 0.921 10 R CB 0.000 30.368 30.300 0.114 0.000 0.687 11 F N 1.335 121.326 119.950 0.069 0.000 2.561 11 F HA 0.693 5.227 4.527 0.012 0.000 0.321 11 F C -0.596 175.211 175.800 0.012 0.000 1.065 11 F CA -0.489 57.530 58.000 0.032 0.000 0.934 11 F CB 2.343 41.349 39.000 0.011 0.000 1.215 11 F HN 0.267 nan 8.300 nan 0.000 0.471 12 T N 2.595 116.473 114.554 -1.126 0.000 2.893 12 T HA 0.421 4.778 4.350 0.012 0.000 0.293 12 T C -2.170 171.805 174.700 -1.208 0.000 1.027 12 T CA -0.372 61.196 62.100 -0.887 0.000 0.988 12 T CB 0.581 69.208 68.868 -0.402 0.000 1.043 12 T HN 0.858 nan 8.240 nan 0.000 0.461 13 H N 2.785 121.408 119.070 -0.745 0.000 2.924 13 H HA 0.526 5.089 4.556 0.011 0.000 0.333 13 H C -1.230 173.899 175.328 -0.330 0.000 0.979 13 H CA -0.648 55.081 56.048 -0.532 0.000 1.326 13 H CB 0.858 30.373 29.762 -0.411 0.000 1.600 13 H HN 0.473 nan 8.280 nan 0.000 0.520 14 D N 4.376 124.470 120.400 -0.510 0.000 2.163 14 D HA 0.229 4.876 4.640 0.012 0.000 0.248 14 D C -1.058 175.083 176.300 -0.265 0.000 1.035 14 D CA -0.170 53.648 54.000 -0.303 0.000 0.872 14 D CB 1.854 42.504 40.800 -0.249 0.000 1.183 14 D HN 0.362 nan 8.370 nan 0.000 0.445 15 F N 1.723 121.491 119.950 -0.304 0.000 2.730 15 F HA 0.206 4.739 4.527 0.011 0.000 0.335 15 F C -1.153 174.510 175.800 -0.229 0.000 1.212 15 F CA -0.790 57.056 58.000 -0.258 0.000 1.016 15 F CB 1.074 39.967 39.000 -0.178 0.000 1.290 15 F HN 0.019 nan 8.300 nan 0.000 0.495 16 V N 6.657 126.187 119.914 -0.641 0.000 2.446 16 V HA 0.086 4.214 4.120 0.012 0.000 0.276 16 V C 0.158 175.663 176.094 -0.982 0.000 1.030 16 V CA -0.311 61.619 62.300 -0.617 0.000 1.033 16 V CB 0.638 32.212 31.823 -0.414 0.000 0.993 16 V HN 0.508 nan 8.190 nan 0.000 0.477 17 V N 9.952 129.424 119.914 -0.737 0.000 2.446 17 V HA 0.155 4.282 4.120 0.012 0.000 0.276 17 V C -1.339 174.446 176.094 -0.514 0.000 1.030 17 V CA -0.912 60.968 62.300 -0.700 0.000 1.033 17 V CB 0.732 32.225 31.823 -0.550 0.000 0.993 17 V HN 0.771 nan 8.190 nan 0.000 0.477 18 P HA 0.334 nan 4.420 nan 0.000 0.282 18 P C -2.398 174.664 177.300 -0.397 0.000 1.287 18 P CA -1.919 60.907 63.100 -0.456 0.000 0.792 18 P CB 0.635 31.936 31.700 -0.666 0.000 1.163 19 P HA -0.067 nan 4.420 nan 0.000 0.222 19 P C 0.951 178.033 177.300 -0.362 0.000 1.153 19 P CA 1.378 64.366 63.100 -0.187 0.000 0.798 19 P CB -0.447 31.221 31.700 -0.052 0.000 0.796 20 H N -1.678 117.116 119.070 -0.460 0.000 2.610 20 H HA 0.307 4.871 4.556 0.013 0.000 0.302 20 H C 0.187 175.071 175.328 -0.740 0.000 1.063 20 H CA 0.059 55.527 56.048 -0.967 0.000 1.159 20 H CB -0.156 29.335 29.762 -0.453 0.000 1.427 20 H HN -0.020 nan 8.280 nan 0.000 0.553 21 K N 1.723 121.747 120.400 -0.626 0.000 2.646 21 K HA 0.101 4.429 4.320 0.012 0.000 0.206 21 K C 0.578 177.131 176.600 -0.078 0.000 1.069 21 K CA -0.001 55.895 56.287 -0.650 0.000 1.067 21 K CB 1.170 33.397 32.500 -0.455 0.000 0.807 21 K HN 0.485 nan 8.250 nan 0.000 0.482 22 T N -3.280 111.344 114.554 0.117 0.000 2.847 22 T HA 0.177 4.534 4.350 0.012 0.000 0.279 22 T C 1.548 176.503 174.700 0.424 0.000 0.984 22 T CA -0.571 61.711 62.100 0.303 0.000 0.988 22 T CB 1.525 70.571 68.868 0.296 0.000 1.040 22 T HN -0.174 nan 8.240 nan 0.000 0.528 23 V N 1.539 121.599 119.914 0.243 0.000 2.392 23 V HA -0.154 3.973 4.120 0.012 0.000 0.249 23 V C 2.922 179.130 176.094 0.189 0.000 1.059 23 V CA 1.987 64.350 62.300 0.106 0.000 1.051 23 V CB -0.771 30.930 31.823 -0.204 0.000 0.658 23 V HN 0.862 nan 8.190 nan 0.000 0.455 24 R N -1.303 119.320 120.500 0.206 0.000 2.189 24 R HA -0.105 4.242 4.340 0.012 0.000 0.223 24 R C 1.932 178.307 176.300 0.125 0.000 1.092 24 R CA 1.281 57.490 56.100 0.182 0.000 0.989 24 R CB -0.271 30.074 30.300 0.075 0.000 0.876 24 R HN 0.646 nan 8.270 nan 0.000 0.457 25 H N -0.775 118.459 119.070 0.274 0.000 2.544 25 H HA 0.026 4.589 4.556 0.012 0.000 0.269 25 H C 1.488 177.045 175.328 0.381 0.000 0.970 25 H CA 0.344 56.571 56.048 0.299 0.000 1.219 25 H CB 0.365 30.297 29.762 0.283 0.000 1.421 25 H HN 0.006 nan 8.280 nan 0.000 0.555 26 L N -0.699 120.809 121.223 0.475 0.000 2.095 26 L HA -0.015 4.333 4.340 0.012 0.000 0.204 26 L C -0.293 176.567 176.870 -0.017 0.000 1.080 26 L CA 1.479 56.402 54.840 0.138 0.000 0.759 26 L CB 0.210 42.272 42.059 0.005 0.000 0.914 26 L HN 0.155 nan 8.230 nan 0.000 0.439 27 Y N -1.150 119.266 120.300 0.193 0.000 2.628 27 Y HA 0.307 4.864 4.550 0.011 0.000 0.354 27 Y C -1.822 174.164 175.900 0.143 0.000 1.061 27 Y CA -1.775 56.422 58.100 0.161 0.000 1.251 27 Y CB 0.749 39.326 38.460 0.194 0.000 1.098 27 Y HN 0.027 nan 8.280 nan 0.000 0.626 28 P HA -0.170 nan 4.420 nan 0.000 0.219 28 P C 0.889 178.247 177.300 0.097 0.000 1.146 28 P CA 1.394 64.549 63.100 0.093 0.000 0.808 28 P CB 0.444 32.169 31.700 0.043 0.000 0.779 29 E N -0.775 119.500 120.200 0.125 0.000 2.331 29 E HA -0.087 4.271 4.350 0.012 0.000 0.199 29 E C 0.767 177.395 176.600 0.047 0.000 1.008 29 E CA 0.751 57.210 56.400 0.099 0.000 0.843 29 E CB -0.673 29.122 29.700 0.158 0.000 0.761 29 E HN 0.084 nan 8.360 nan 0.000 0.507 30 S N 0.467 116.195 115.700 0.047 0.000 2.423 30 S HA 0.224 4.701 4.470 0.012 0.000 0.317 30 S C -2.000 172.553 174.600 -0.078 0.000 1.065 30 S CA -1.818 56.309 58.200 -0.122 0.000 1.111 30 S CB 0.719 63.682 63.200 -0.395 0.000 0.968 30 S HN -0.168 nan 8.310 nan 0.000 0.474 31 P HA 0.033 nan 4.420 nan 0.000 0.223 31 P C 0.590 177.865 177.300 -0.041 0.000 1.151 31 P CA 0.684 63.762 63.100 -0.037 0.000 0.787 31 P CB 0.186 31.863 31.700 -0.038 0.000 0.788 32 E N -1.772 118.341 120.200 -0.145 0.000 2.418 32 E HA -0.027 4.331 4.350 0.012 0.000 0.197 32 E C 0.813 177.459 176.600 0.076 0.000 1.026 32 E CA 0.673 57.006 56.400 -0.111 0.000 0.862 32 E CB -0.562 29.000 29.700 -0.230 0.000 0.799 32 E HN 0.245 nan 8.360 nan 0.000 0.518 33 F N -0.611 119.347 119.950 0.013 0.000 2.695 33 F HA 0.402 4.937 4.527 0.014 0.000 0.303 33 F C 1.892 177.710 175.800 0.031 0.000 1.091 33 F CA -0.512 57.504 58.000 0.027 0.000 1.300 33 F CB -0.659 38.368 39.000 0.046 0.000 1.071 33 F HN -0.010 nan 8.300 nan 0.000 0.578 34 A N 0.583 123.517 122.820 0.191 0.000 1.997 34 A HA -0.244 4.084 4.320 0.012 0.000 0.221 34 A C 1.965 179.610 177.584 0.102 0.000 1.172 34 A CA 2.168 54.275 52.037 0.116 0.000 0.645 34 A CB -0.603 18.438 19.000 0.069 0.000 0.813 34 A HN 0.463 nan 8.150 nan 0.000 0.454 35 E N -0.050 120.215 120.200 0.108 0.000 2.447 35 E HA 0.388 4.745 4.350 0.012 0.000 0.195 35 E C 0.839 177.482 176.600 0.071 0.000 1.028 35 E CA 0.113 56.560 56.400 0.078 0.000 0.876 35 E CB -0.141 29.602 29.700 0.071 0.000 0.885 35 E HN 0.583 nan 8.360 nan 0.000 0.500 36 A N 2.951 125.820 122.820 0.082 0.000 2.531 36 A HA 0.147 4.474 4.320 0.012 0.000 0.236 36 A C -2.090 175.518 177.584 0.040 0.000 1.062 36 A CA -1.007 51.054 52.037 0.040 0.000 0.760 36 A CB -0.294 18.697 19.000 -0.014 0.000 0.995 36 A HN -0.078 nan 8.150 nan 0.000 0.501 37 P HA 0.082 nan 4.420 nan 0.000 0.266 37 P C -0.283 177.049 177.300 0.054 0.000 1.195 37 P CA 0.026 63.146 63.100 0.034 0.000 0.768 37 P CB 0.432 32.143 31.700 0.019 0.000 0.838 38 E N 2.042 122.279 120.200 0.062 0.000 1.999 38 E HA 0.124 4.481 4.350 0.012 0.000 0.296 38 E C 0.049 176.698 176.600 0.081 0.000 1.187 38 E CA 0.121 56.572 56.400 0.084 0.000 1.229 38 E CB -0.426 29.321 29.700 0.078 0.000 1.131 38 E HN 0.221 nan 8.360 nan 0.000 0.478 39 V N -1.413 118.563 119.914 0.102 0.000 3.040 39 V HA 0.455 4.582 4.120 0.012 0.000 0.312 39 V C -0.000 176.234 176.094 0.235 0.000 1.115 39 V CA -1.380 61.000 62.300 0.134 0.000 0.998 39 V CB 1.590 33.469 31.823 0.094 0.000 1.042 39 V HN 0.142 nan 8.190 nan 0.000 0.433 40 F N 3.285 123.293 119.950 0.096 0.000 2.569 40 F HA 0.481 5.013 4.527 0.009 0.000 0.395 40 F C 0.980 176.930 175.800 0.251 0.000 1.028 40 F CA 0.249 58.343 58.000 0.157 0.000 1.158 40 F CB -0.267 38.836 39.000 0.171 0.000 1.023 40 F HN 1.016 nan 8.300 nan 0.000 0.547 41 A N 5.112 127.996 122.820 0.107 0.000 2.445 41 A HA 0.226 4.553 4.320 0.012 0.000 0.242 41 A C 1.364 178.829 177.584 -0.199 0.000 1.075 41 A CA 0.263 52.322 52.037 0.036 0.000 0.777 41 A CB 0.028 19.119 19.000 0.151 0.000 1.013 41 A HN 0.891 nan 8.150 nan 0.000 0.493 42 T N 2.378 116.885 114.554 -0.078 0.000 2.759 42 T HA -0.127 4.230 4.350 0.012 0.000 0.269 42 T C 2.034 176.554 174.700 -0.301 0.000 1.042 42 T CA 2.011 63.967 62.100 -0.240 0.000 1.140 42 T CB -0.384 68.473 68.868 -0.018 0.000 0.864 42 T HN 0.920 nan 8.240 nan 0.000 0.455 43 G N 0.491 109.137 108.800 -0.257 0.000 2.418 43 G HA2 -0.129 3.838 3.960 0.012 0.000 0.217 43 G HA3 -0.129 3.838 3.960 0.012 0.000 0.217 43 G C 1.186 175.859 174.900 -0.379 0.000 1.158 43 G CA 0.321 45.238 45.100 -0.305 0.000 0.771 43 G HN 0.448 nan 8.290 nan 0.000 0.545 44 F N 0.084 119.839 119.950 -0.325 0.000 2.259 44 F HA 0.190 4.723 4.527 0.010 0.000 0.298 44 F C 2.648 178.172 175.800 -0.461 0.000 1.088 44 F CA 1.037 58.822 58.000 -0.357 0.000 1.358 44 F CB -0.249 38.526 39.000 -0.374 0.000 1.040 44 F HN 0.088 nan 8.300 nan 0.000 0.505 45 M N -0.449 118.814 119.600 -0.561 0.000 2.099 45 M HA -0.171 4.316 4.480 0.012 0.000 0.262 45 M C 2.101 178.297 176.300 -0.173 0.000 1.067 45 M CA 1.541 56.646 55.300 -0.325 0.000 1.124 45 M CB -0.308 32.021 32.600 -0.452 0.000 1.353 45 M HN -0.017 nan 8.290 nan 0.000 0.410 46 V N 0.783 120.565 119.914 -0.219 0.000 2.324 46 V HA -0.257 3.870 4.120 0.012 0.000 0.250 46 V C 2.580 178.570 176.094 -0.174 0.000 1.060 46 V CA 2.230 64.419 62.300 -0.186 0.000 1.042 46 V CB -1.613 30.110 31.823 -0.167 0.000 0.650 46 V HN 0.767 nan 8.190 nan 0.000 0.450 47 G N -0.713 108.011 108.800 -0.127 0.000 2.418 47 G HA2 -0.254 3.714 3.960 0.012 0.000 0.217 47 G HA3 -0.254 3.714 3.960 0.012 0.000 0.217 47 G C 1.562 176.456 174.900 -0.010 0.000 1.158 47 G CA 1.042 46.097 45.100 -0.075 0.000 0.771 47 G HN 0.447 nan 8.290 nan 0.000 0.545 48 L N 0.190 121.437 121.223 0.041 0.000 2.083 48 L HA 0.106 4.454 4.340 0.012 0.000 0.209 48 L C 2.890 179.704 176.870 -0.093 0.000 1.083 48 L CA 1.496 56.368 54.840 0.053 0.000 0.752 48 L CB -0.245 41.893 42.059 0.132 0.000 0.899 48 L HN 0.233 nan 8.230 nan 0.000 0.433 49 M N -1.228 118.302 119.600 -0.117 0.000 2.099 49 M HA -0.204 4.283 4.480 0.012 0.000 0.262 49 M C 2.120 178.246 176.300 -0.289 0.000 1.067 49 M CA 1.729 56.913 55.300 -0.193 0.000 1.124 49 M CB -0.369 32.122 32.600 -0.182 0.000 1.353 49 M HN 0.229 nan 8.290 nan 0.000 0.410 50 E N -0.622 119.374 120.200 -0.340 0.000 2.085 50 E HA -0.253 4.105 4.350 0.012 0.000 0.194 50 E C 1.747 178.268 176.600 -0.132 0.000 0.994 50 E CA 1.243 57.452 56.400 -0.318 0.000 0.801 50 E CB -0.273 29.285 29.700 -0.236 0.000 0.743 50 E HN 0.587 nan 8.360 nan 0.000 0.453 51 W N 1.734 122.832 121.300 -0.337 0.000 2.338 51 W HA -0.150 4.517 4.660 0.011 0.000 0.304 51 W C 2.278 178.535 176.519 -0.436 0.000 1.212 51 W CA 1.667 58.801 57.345 -0.351 0.000 1.264 51 W CB -0.792 28.440 29.460 -0.379 0.000 1.142 51 W HN 0.020 nan 8.180 nan 0.000 0.512 52 A N 0.040 122.592 122.820 -0.447 0.000 1.851 52 A HA -0.277 4.050 4.320 0.012 0.000 0.216 52 A C 2.233 179.685 177.584 -0.220 0.000 1.195 52 A CA 2.469 54.301 52.037 -0.340 0.000 0.622 52 A CB -1.519 17.318 19.000 -0.273 0.000 0.831 52 A HN 0.335 nan 8.150 nan 0.000 0.444 53 C N -1.210 117.837 119.300 -0.423 0.000 2.413 53 C HA -0.070 4.397 4.460 0.012 0.000 0.276 53 C C 2.732 177.363 174.990 -0.597 0.000 1.248 53 C CA 0.983 59.481 59.018 -0.868 0.000 1.742 53 C CB -1.412 25.670 27.740 -1.095 0.000 2.017 53 C HN 0.458 nan 8.230 nan 0.000 0.481 54 V N 0.767 120.509 119.914 -0.286 0.000 2.332 54 V HA -0.240 3.887 4.120 0.012 0.000 0.248 54 V C 2.646 178.675 176.094 -0.108 0.000 1.055 54 V CA 1.910 64.131 62.300 -0.132 0.000 1.038 54 V CB -0.646 31.165 31.823 -0.020 0.000 0.651 54 V HN 0.511 nan 8.190 nan 0.000 0.450 55 R N -0.135 120.306 120.500 -0.099 0.000 2.073 55 R HA -0.124 4.223 4.340 0.012 0.000 0.234 55 R C 2.477 178.558 176.300 -0.365 0.000 1.134 55 R CA 1.477 57.484 56.100 -0.155 0.000 0.952 55 R CB -0.651 29.585 30.300 -0.106 0.000 0.850 55 R HN 0.533 nan 8.270 nan 0.000 0.433 56 A N 1.778 124.296 122.820 -0.503 0.000 1.940 56 A HA -0.215 4.112 4.320 0.012 0.000 0.219 56 A C 2.188 179.600 177.584 -0.288 0.000 1.176 56 A CA 2.017 53.766 52.037 -0.480 0.000 0.631 56 A CB -0.526 18.289 19.000 -0.308 0.000 0.814 56 A HN 0.433 nan 8.150 nan 0.000 0.446 57 M N -2.085 117.402 119.600 -0.189 0.000 2.514 57 M HA 0.389 4.876 4.480 0.012 0.000 0.258 57 M C 2.010 178.332 176.300 0.038 0.000 1.119 57 M CA 0.912 56.161 55.300 -0.085 0.000 1.111 57 M CB -0.408 32.245 32.600 0.087 0.000 1.390 57 M HN 0.191 nan 8.290 nan 0.000 0.475 58 A N 2.161 124.984 122.820 0.004 0.000 1.940 58 A HA -0.146 4.181 4.320 0.012 0.000 0.221 58 A C -0.125 177.528 177.584 0.116 0.000 1.190 58 A CA 2.051 54.116 52.037 0.047 0.000 0.647 58 A CB -2.076 16.932 19.000 0.014 0.000 0.821 58 A HN 0.447 nan 8.150 nan 0.000 0.457 59 P HA -0.107 nan 4.420 nan 0.000 0.216 59 P C 0.750 178.208 177.300 0.264 0.000 1.153 59 P CA 1.020 64.261 63.100 0.234 0.000 0.844 59 P CB -0.212 31.682 31.700 0.324 0.000 0.787 60 Y N -1.827 118.488 120.300 0.024 0.000 2.553 60 Y HA 0.049 4.608 4.550 0.014 0.000 0.303 60 Y C 0.680 176.597 175.900 0.030 0.000 1.194 60 Y CA -0.871 57.247 58.100 0.031 0.000 1.305 60 Y CB -0.150 38.339 38.460 0.048 0.000 1.045 60 Y HN -0.068 nan 8.280 nan 0.000 0.514 61 L N 0.210 121.536 121.223 0.173 0.000 2.331 61 L HA 0.337 4.684 4.340 0.012 0.000 0.275 61 L C -0.096 176.816 176.870 0.071 0.000 1.022 61 L CA -1.033 53.872 54.840 0.109 0.000 0.812 61 L CB 1.486 43.599 42.059 0.090 0.000 1.257 61 L HN -0.028 nan 8.230 nan 0.000 0.435 62 E N 2.279 122.516 120.200 0.061 0.000 2.446 62 E HA 0.489 4.846 4.350 0.012 0.000 0.251 62 E C -2.334 174.297 176.600 0.052 0.000 1.087 62 E CA -1.656 54.773 56.400 0.049 0.000 0.937 62 E CB 0.176 29.903 29.700 0.046 0.000 1.254 62 E HN 0.319 nan 8.360 nan 0.000 0.479 63 P HA 0.128 nan 4.420 nan 0.000 0.266 63 P C 0.125 177.466 177.300 0.069 0.000 1.215 63 P CA 0.930 64.060 63.100 0.049 0.000 0.763 63 P CB 0.402 32.129 31.700 0.045 0.000 0.806 64 G N 2.062 110.888 108.800 0.043 0.000 2.175 64 G HA2 -0.219 3.748 3.960 0.012 0.000 0.244 64 G HA3 -0.219 3.748 3.960 0.012 0.000 0.244 64 G C 0.109 175.004 174.900 -0.008 0.000 0.982 64 G CA -0.367 44.740 45.100 0.011 0.000 0.641 64 G HN 0.523 nan 8.290 nan 0.000 0.527 65 E N -0.038 120.187 120.200 0.041 0.000 2.318 65 E HA 0.575 4.932 4.350 0.012 0.000 0.265 65 E C 0.758 177.356 176.600 -0.003 0.000 1.069 65 E CA 0.230 56.652 56.400 0.037 0.000 0.893 65 E CB 1.280 31.019 29.700 0.066 0.000 1.076 65 E HN 0.503 nan 8.360 nan 0.000 0.414 66 G N -0.042 108.745 108.800 -0.022 0.000 2.827 66 G HA2 0.535 4.503 3.960 0.012 0.000 0.296 66 G HA3 0.535 4.503 3.960 0.012 0.000 0.296 66 G C -1.210 173.658 174.900 -0.053 0.000 1.362 66 G CA -0.483 44.591 45.100 -0.044 0.000 0.809 66 G HN 0.502 nan 8.290 nan 0.000 0.522 67 S N -1.569 114.089 115.700 -0.071 0.000 2.661 67 S HA 0.852 5.329 4.470 0.012 0.000 0.285 67 S C -1.699 172.829 174.600 -0.119 0.000 1.138 67 S CA -0.730 57.428 58.200 -0.070 0.000 0.855 67 S CB 2.184 65.382 63.200 -0.005 0.000 1.136 67 S HN 0.789 nan 8.310 nan 0.000 0.484 68 L N 0.858 122.014 121.223 -0.112 0.000 2.409 68 L HA 0.763 5.111 4.340 0.012 0.000 0.262 68 L C 0.357 177.208 176.870 -0.032 0.000 0.992 68 L CA -0.090 54.674 54.840 -0.127 0.000 0.817 68 L CB 1.752 43.663 42.059 -0.246 0.000 1.350 68 L HN 1.146 nan 8.230 nan 0.000 0.411 69 G N -0.037 108.780 108.800 0.029 0.000 2.380 69 G HA2 0.442 4.410 3.960 0.012 0.000 0.262 69 G HA3 0.442 4.410 3.960 0.012 0.000 0.262 69 G C 0.481 175.419 174.900 0.063 0.000 1.243 69 G CA 0.486 45.666 45.100 0.135 0.000 0.865 69 G HN 0.774 nan 8.290 nan 0.000 0.513 70 T N -1.763 112.801 114.554 0.017 0.000 2.975 70 T HA 0.610 4.967 4.350 0.012 0.000 0.261 70 T C 0.526 175.241 174.700 0.026 0.000 0.984 70 T CA 0.692 62.799 62.100 0.011 0.000 0.911 70 T CB 0.465 69.324 68.868 -0.015 0.000 1.127 70 T HN 1.517 nan 8.240 nan 0.000 0.514 71 A N 0.534 123.382 122.820 0.046 0.000 2.577 71 A HA 0.751 5.078 4.320 0.012 0.000 0.297 71 A C -2.089 175.607 177.584 0.188 0.000 1.060 71 A CA -0.784 51.299 52.037 0.076 0.000 0.697 71 A CB 1.349 20.368 19.000 0.031 0.000 1.281 71 A HN 0.483 nan 8.150 nan 0.000 0.402 72 I N 1.172 121.830 120.570 0.146 0.000 2.548 72 I HA 0.626 4.803 4.170 0.012 0.000 0.287 72 I C -1.305 174.861 176.117 0.081 0.000 1.103 72 I CA -0.139 61.252 61.300 0.152 0.000 1.049 72 I CB 1.660 39.713 38.000 0.088 0.000 1.232 72 I HN 0.821 nan 8.210 nan 0.000 0.429 73 C N 8.746 128.095 119.300 0.081 0.000 2.534 73 C HA 0.854 5.322 4.460 0.012 0.000 0.309 73 C C -0.778 174.242 174.990 0.050 0.000 1.072 73 C CA -0.208 58.843 59.018 0.055 0.000 1.441 73 C CB -0.452 27.319 27.740 0.051 0.000 1.906 73 C HN 0.689 nan 8.230 nan 0.000 0.429 74 V N 3.258 123.193 119.914 0.035 0.000 3.114 74 V HA 0.891 5.018 4.120 0.012 0.000 0.308 74 V C -0.043 176.074 176.094 0.038 0.000 1.168 74 V CA -0.349 61.971 62.300 0.033 0.000 1.015 74 V CB 1.594 33.424 31.823 0.013 0.000 1.050 74 V HN 0.702 nan 8.190 nan 0.000 0.433 75 T N -0.957 113.628 114.554 0.051 0.000 2.881 75 T HA 0.564 4.921 4.350 0.012 0.000 0.278 75 T C -0.353 174.427 174.700 0.134 0.000 0.982 75 T CA -0.250 61.895 62.100 0.076 0.000 0.989 75 T CB 1.102 70.008 68.868 0.063 0.000 1.058 75 T HN 1.150 nan 8.240 nan 0.000 0.529 76 H N 0.539 119.616 119.070 0.012 0.000 2.917 76 H HA 0.309 4.868 4.556 0.005 0.000 0.279 76 H C 0.743 176.081 175.328 0.017 0.000 1.211 76 H CA -0.501 55.557 56.048 0.017 0.000 1.534 76 H CB 0.836 30.601 29.762 0.006 0.000 1.581 76 H HN 0.928 nan 8.280 nan 0.000 0.510 77 T N 0.648 115.255 114.554 0.088 0.000 3.044 77 T HA 0.386 4.743 4.350 0.012 0.000 0.255 77 T C 0.771 175.447 174.700 -0.041 0.000 1.073 77 T CA 0.303 62.407 62.100 0.007 0.000 1.125 77 T CB 0.580 69.461 68.868 0.022 0.000 0.908 77 T HN 0.386 nan 8.240 nan 0.000 0.480 78 A N 0.557 123.352 122.820 -0.041 0.000 2.435 78 A HA 0.887 5.214 4.320 0.012 0.000 0.304 78 A C -0.298 177.236 177.584 -0.084 0.000 1.064 78 A CA -0.732 51.274 52.037 -0.052 0.000 0.727 78 A CB 1.384 20.381 19.000 -0.006 0.000 1.284 78 A HN 0.651 nan 8.150 nan 0.000 0.415 79 A N 0.576 123.356 122.820 -0.067 0.000 2.316 79 A HA 0.714 5.041 4.320 0.012 0.000 0.284 79 A C 0.073 177.692 177.584 0.058 0.000 1.115 79 A CA -0.192 51.831 52.037 -0.024 0.000 0.812 79 A CB 0.250 19.230 19.000 -0.033 0.000 1.064 79 A HN 0.849 nan 8.150 nan 0.000 0.489 80 T N 4.515 119.146 114.554 0.127 0.000 2.892 80 T HA 0.536 4.893 4.350 0.012 0.000 0.311 80 T C -2.712 172.027 174.700 0.065 0.000 1.033 80 T CA -0.808 61.351 62.100 0.099 0.000 0.991 80 T CB 1.227 70.173 68.868 0.131 0.000 0.981 80 T HN 0.520 nan 8.240 nan 0.000 0.457 81 P HA 0.389 nan 4.420 nan 0.000 0.276 81 P C -2.732 174.539 177.300 -0.048 0.000 1.261 81 P CA -1.999 61.102 63.100 0.002 0.000 0.800 81 P CB -0.488 31.208 31.700 -0.006 0.000 1.066 82 P HA 0.095 nan 4.420 nan 0.000 0.266 82 P C 1.003 178.227 177.300 -0.127 0.000 1.193 82 P CA 1.410 64.439 63.100 -0.119 0.000 0.770 82 P CB -0.123 31.518 31.700 -0.097 0.000 0.836 83 G N 0.445 109.137 108.800 -0.180 0.000 2.279 83 G HA2 -0.209 3.758 3.960 0.012 0.000 0.223 83 G HA3 -0.209 3.758 3.960 0.012 0.000 0.223 83 G C -0.175 174.627 174.900 -0.164 0.000 1.015 83 G CA -0.419 44.584 45.100 -0.161 0.000 0.621 83 G HN 0.440 nan 8.290 nan 0.000 0.506 84 L N 2.093 123.223 121.223 -0.157 0.000 2.464 84 L HA 0.537 4.884 4.340 0.012 0.000 0.264 84 L C 0.981 177.731 176.870 -0.200 0.000 1.199 84 L CA 0.593 55.347 54.840 -0.143 0.000 0.818 84 L CB 0.771 42.770 42.059 -0.099 0.000 1.102 84 L HN 0.152 nan 8.230 nan 0.000 0.473 85 T N 1.499 115.950 114.554 -0.173 0.000 2.744 85 T HA 0.420 4.778 4.350 0.012 0.000 0.291 85 T C -0.197 174.417 174.700 -0.143 0.000 0.957 85 T CA -0.464 61.521 62.100 -0.191 0.000 1.002 85 T CB 0.863 69.627 68.868 -0.174 0.000 0.919 85 T HN 0.220 nan 8.240 nan 0.000 0.468 86 V N 4.650 124.485 119.914 -0.132 0.000 2.406 86 V HA 0.298 4.425 4.120 0.012 0.000 0.272 86 V C 0.569 176.655 176.094 -0.014 0.000 1.043 86 V CA -0.415 61.859 62.300 -0.044 0.000 0.915 86 V CB 1.232 33.035 31.823 -0.033 0.000 0.988 86 V HN 0.945 nan 8.190 nan 0.000 0.466 87 T N 5.129 119.671 114.554 -0.021 0.000 2.758 87 T HA 0.480 4.837 4.350 0.012 0.000 0.285 87 T C -0.200 174.499 174.700 -0.002 0.000 0.981 87 T CA -0.319 61.752 62.100 -0.048 0.000 0.965 87 T CB 1.370 70.175 68.868 -0.104 0.000 0.927 87 T HN 0.338 nan 8.240 nan 0.000 0.448 88 V N 4.160 124.065 119.914 -0.014 0.000 2.439 88 V HA 0.408 4.536 4.120 0.012 0.000 0.282 88 V C 0.503 176.552 176.094 -0.076 0.000 1.039 88 V CA -0.645 61.644 62.300 -0.019 0.000 0.913 88 V CB 1.498 33.302 31.823 -0.032 0.000 0.983 88 V HN 0.932 nan 8.190 nan 0.000 0.460 89 T N 4.299 118.833 114.554 -0.034 0.000 2.771 89 T HA 0.683 5.040 4.350 0.012 0.000 0.281 89 T C -0.017 174.696 174.700 0.022 0.000 0.982 89 T CA -0.286 61.795 62.100 -0.031 0.000 0.978 89 T CB 1.458 70.330 68.868 0.007 0.000 0.930 89 T HN 0.905 nan 8.240 nan 0.000 0.447 90 A N 2.988 125.840 122.820 0.052 0.000 2.304 90 A HA 0.614 4.941 4.320 0.012 0.000 0.314 90 A C -0.201 177.560 177.584 0.295 0.000 1.187 90 A CA -0.717 51.395 52.037 0.125 0.000 0.810 90 A CB 0.735 19.697 19.000 -0.063 0.000 1.183 90 A HN 0.812 nan 8.150 nan 0.000 0.487 91 E N 3.695 124.107 120.200 0.353 0.000 2.102 91 E HA 0.244 4.601 4.350 0.012 0.000 0.263 91 E C -0.833 175.937 176.600 0.283 0.000 0.894 91 E CA -0.665 55.912 56.400 0.296 0.000 0.746 91 E CB 0.835 30.629 29.700 0.157 0.000 1.129 91 E HN 0.696 nan 8.360 nan 0.000 0.416 92 L N 5.472 126.800 121.223 0.175 0.000 2.559 92 L HA 0.043 4.391 4.340 0.012 0.000 0.274 92 L C -0.090 176.629 176.870 -0.252 0.000 1.205 92 L CA 1.047 55.622 54.840 -0.441 0.000 0.907 92 L CB -0.016 41.763 42.059 -0.467 0.000 1.153 92 L HN 0.695 nan 8.230 nan 0.000 0.490 93 R N 3.109 123.426 120.500 -0.305 0.000 2.701 93 R HA 0.526 4.873 4.340 0.012 0.000 0.281 93 R C -0.615 175.573 176.300 -0.187 0.000 1.367 93 R CA 0.200 56.200 56.100 -0.166 0.000 1.510 93 R CB 0.138 30.392 30.300 -0.076 0.000 1.306 93 R HN 0.834 nan 8.270 nan 0.000 0.682 98 R N -0.052 120.445 120.500 -0.005 0.000 2.386 98 R HA 0.177 4.524 4.340 0.012 0.000 0.216 98 R C 0.433 176.729 176.300 -0.008 0.000 1.119 98 R CA 0.265 56.367 56.100 0.003 0.000 1.158 98 R CB -0.086 30.222 30.300 0.013 0.000 1.057 98 R HN 0.164 nan 8.270 nan 0.000 0.489 99 R N 0.667 121.151 120.500 -0.028 0.000 2.599 99 R HA 0.400 4.748 4.340 0.012 0.000 0.295 99 R C -1.581 174.664 176.300 -0.093 0.000 0.963 99 R CA -0.593 55.480 56.100 -0.045 0.000 0.883 99 R CB 0.986 31.260 30.300 -0.044 0.000 1.171 99 R HN -0.068 nan 8.270 nan 0.000 0.450 100 L N 1.508 122.663 121.223 -0.113 0.000 2.381 100 L HA 0.592 4.939 4.340 0.012 0.000 0.268 100 L C -0.690 176.005 176.870 -0.292 0.000 0.997 100 L CA -0.250 54.410 54.840 -0.300 0.000 0.818 100 L CB 2.330 44.131 42.059 -0.429 0.000 1.310 100 L HN 0.631 nan 8.230 nan 0.000 0.416 101 S N 2.595 118.042 115.700 -0.421 0.000 2.519 101 S HA 0.640 5.117 4.470 0.012 0.000 0.309 101 S C -1.515 172.908 174.600 -0.296 0.000 1.100 101 S CA -0.535 57.532 58.200 -0.223 0.000 1.059 101 S CB 0.624 63.740 63.200 -0.140 0.000 1.008 101 S HN 0.441 nan 8.310 nan 0.000 0.478 102 W N 3.703 124.993 121.300 -0.017 0.000 2.627 102 W HA 0.467 5.131 4.660 0.006 0.000 0.339 102 W C 0.437 176.979 176.519 0.040 0.000 1.058 102 W CA -0.954 56.405 57.345 0.023 0.000 1.223 102 W CB 1.737 31.233 29.460 0.060 0.000 1.389 102 W HN 0.600 nan 8.180 nan 0.000 0.541 103 R N 1.988 122.636 120.500 0.247 0.000 2.357 103 R HA 0.462 4.810 4.340 0.012 0.000 0.296 103 R C -0.694 175.729 176.300 0.204 0.000 1.052 103 R CA -0.159 56.048 56.100 0.178 0.000 0.988 103 R CB 1.136 31.504 30.300 0.113 0.000 1.025 103 R HN 0.317 nan 8.270 nan 0.000 0.469 104 V N 0.561 120.564 119.914 0.147 0.000 2.962 104 V HA 0.832 4.959 4.120 0.012 0.000 0.313 104 V C -0.905 175.232 176.094 0.072 0.000 1.099 104 V CA -0.623 61.740 62.300 0.105 0.000 0.971 104 V CB 1.947 33.817 31.823 0.079 0.000 1.028 104 V HN 0.945 nan 8.190 nan 0.000 0.430 105 S N 1.734 117.469 115.700 0.057 0.000 2.550 105 S HA 0.983 5.460 4.470 0.012 0.000 0.270 105 S C -0.624 174.012 174.600 0.059 0.000 1.145 105 S CA -0.218 58.015 58.200 0.055 0.000 0.852 105 S CB 1.633 64.867 63.200 0.055 0.000 1.119 105 S HN 2.496 nan 8.310 nan 0.000 0.465 106 A N 1.381 124.247 122.820 0.077 0.000 2.475 106 A HA 0.858 5.186 4.320 0.012 0.000 0.301 106 A C -1.430 176.246 177.584 0.154 0.000 1.059 106 A CA -0.516 51.585 52.037 0.106 0.000 0.710 106 A CB 1.514 20.581 19.000 0.112 0.000 1.288 106 A HN 1.125 nan 8.150 nan 0.000 0.408 107 H N 1.019 120.109 119.070 0.032 0.000 2.865 107 H HA 0.437 5.005 4.556 0.021 0.000 0.362 107 H C -1.304 174.027 175.328 0.006 0.000 1.114 107 H CA -0.769 55.291 56.048 0.021 0.000 1.208 107 H CB 2.071 31.834 29.762 0.002 0.000 1.727 107 H HN 0.687 nan 8.280 nan 0.000 0.534 108 D N 2.102 122.687 120.400 0.309 0.000 2.427 108 D HA 0.206 4.853 4.640 0.012 0.000 0.224 108 D C 1.455 177.795 176.300 0.067 0.000 1.157 108 D CA 0.304 54.372 54.000 0.114 0.000 0.828 108 D CB -0.049 40.791 40.800 0.067 0.000 0.974 108 D HN 0.879 nan 8.370 nan 0.000 0.498 109 G N -0.822 107.995 108.800 0.028 0.000 2.245 109 G HA2 -0.354 3.613 3.960 0.012 0.000 0.264 109 G HA3 -0.354 3.613 3.960 0.012 0.000 0.264 109 G C 0.888 175.845 174.900 0.096 0.000 0.985 109 G CA 0.572 45.603 45.100 -0.115 0.000 0.625 109 G HN 0.397 nan 8.290 nan 0.000 0.536 110 V N -0.493 119.530 119.914 0.182 0.000 2.996 110 V HA 0.311 4.438 4.120 0.012 0.000 0.235 110 V C 0.603 176.762 176.094 0.110 0.000 1.205 110 V CA 1.391 63.766 62.300 0.124 0.000 1.225 110 V CB 0.524 32.380 31.823 0.056 0.000 0.995 110 V HN 0.317 nan 8.190 nan 0.000 0.484 111 D N 0.211 120.654 120.400 0.070 0.000 2.527 111 D HA 0.337 4.984 4.640 0.012 0.000 0.233 111 D C -0.691 175.467 176.300 -0.236 0.000 1.063 111 D CA -0.357 53.597 54.000 -0.076 0.000 0.880 111 D CB 2.472 43.259 40.800 -0.022 0.000 1.457 111 D HN 0.359 nan 8.370 nan 0.000 0.475 112 E N 1.147 121.122 120.200 -0.374 0.000 2.313 112 E HA 0.210 4.567 4.350 0.012 0.000 0.276 112 E C 0.662 177.229 176.600 -0.056 0.000 1.031 112 E CA -0.316 55.913 56.400 -0.286 0.000 0.857 112 E CB 0.714 30.260 29.700 -0.257 0.000 1.040 112 E HN 0.539 nan 8.360 nan 0.000 0.408 113 I N 0.881 121.481 120.570 0.050 0.000 4.035 113 I HA 0.509 4.686 4.170 0.012 0.000 0.321 113 I C 0.610 176.847 176.117 0.200 0.000 1.289 113 I CA -0.164 61.221 61.300 0.143 0.000 1.236 113 I CB 0.752 38.896 38.000 0.240 0.000 1.076 113 I HN 0.483 nan 8.210 nan 0.000 0.418 114 G N 0.848 109.725 108.800 0.128 0.000 2.387 114 G HA2 0.496 4.463 3.960 0.012 0.000 0.294 114 G HA3 0.496 4.463 3.960 0.012 0.000 0.294 114 G C -1.371 173.569 174.900 0.066 0.000 1.509 114 G CA 0.109 45.275 45.100 0.110 0.000 0.806 114 G HN 0.458 nan 8.290 nan 0.000 0.546 115 S N -1.032 114.701 115.700 0.054 0.000 2.567 115 S HA 0.996 5.473 4.470 0.012 0.000 0.270 115 S C 0.041 174.670 174.600 0.048 0.000 1.152 115 S CA 0.516 58.745 58.200 0.048 0.000 0.835 115 S CB 1.599 64.826 63.200 0.043 0.000 1.115 115 S HN 2.742 nan 8.310 nan 0.000 0.459 116 G N 0.856 109.690 108.800 0.056 0.000 2.512 116 G HA2 0.554 4.521 3.960 0.012 0.000 0.181 116 G HA3 0.554 4.521 3.960 0.012 0.000 0.181 116 G C -0.538 174.413 174.900 0.085 0.000 1.173 116 G CA 0.327 45.464 45.100 0.061 0.000 0.988 116 G HN 1.905 nan 8.290 nan 0.000 0.485 117 T N -2.831 111.782 114.554 0.098 0.000 2.907 117 T HA 0.740 5.097 4.350 0.012 0.000 0.290 117 T C -1.046 173.780 174.700 0.210 0.000 1.066 117 T CA -0.406 61.777 62.100 0.139 0.000 1.012 117 T CB 2.335 71.263 68.868 0.099 0.000 1.184 117 T HN 1.514 nan 8.240 nan 0.000 0.522 118 H N -0.382 118.766 119.070 0.130 0.000 3.042 118 H HA 0.574 5.135 4.556 0.009 0.000 0.345 118 H C -1.684 173.761 175.328 0.196 0.000 1.052 118 H CA -0.370 55.758 56.048 0.133 0.000 1.311 118 H CB 1.585 31.410 29.762 0.105 0.000 1.810 118 H HN 0.667 nan 8.280 nan 0.000 0.505 119 E N 3.537 123.553 120.200 -0.307 0.000 2.166 119 E HA 0.520 4.877 4.350 0.012 0.000 0.275 119 E C -0.356 176.002 176.600 -0.404 0.000 0.941 119 E CA -0.647 55.603 56.400 -0.250 0.000 0.784 119 E CB 1.320 30.960 29.700 -0.099 0.000 1.115 119 E HN 0.516 nan 8.360 nan 0.000 0.399 120 R N 1.148 121.539 120.500 -0.182 0.000 2.912 120 R HA 0.910 5.257 4.340 0.012 0.000 0.262 120 R C -1.143 175.146 176.300 -0.018 0.000 1.057 120 R CA -1.402 54.649 56.100 -0.082 0.000 0.981 120 R CB 2.002 32.339 30.300 0.062 0.000 1.201 120 R HN 0.463 nan 8.270 nan 0.000 0.484 121 A N 0.991 123.801 122.820 -0.017 0.000 2.381 121 A HA 0.462 4.789 4.320 0.012 0.000 0.299 121 A C -0.712 176.859 177.584 -0.023 0.000 1.049 121 A CA -0.671 51.355 52.037 -0.018 0.000 0.715 121 A CB 1.481 20.464 19.000 -0.028 0.000 1.222 121 A HN 0.356 nan 8.150 nan 0.000 0.428 122 V N 3.461 123.375 119.914 0.001 0.000 2.637 122 V HA 0.362 4.489 4.120 0.012 0.000 0.296 122 V C 0.291 176.381 176.094 -0.006 0.000 1.046 122 V CA 0.534 62.838 62.300 0.005 0.000 1.066 122 V CB 0.287 32.130 31.823 0.033 0.000 0.968 122 V HN 0.761 nan 8.190 nan 0.000 0.483 123 I N 0.797 121.353 120.570 -0.024 0.000 2.934 123 I HA 0.509 4.687 4.170 0.012 0.000 0.306 123 I C -0.108 176.051 176.117 0.069 0.000 1.110 123 I CA -0.888 60.412 61.300 -0.001 0.000 1.019 123 I CB 2.043 39.965 38.000 -0.129 0.000 1.227 123 I HN 0.601 nan 8.210 nan 0.000 0.434 124 H N 4.444 123.535 119.070 0.035 0.000 3.004 124 H HA 0.209 4.772 4.556 0.012 0.000 0.267 124 H C 0.236 175.610 175.328 0.078 0.000 1.165 124 H CA -0.437 55.640 56.048 0.049 0.000 1.450 124 H CB 1.192 30.987 29.762 0.055 0.000 1.488 124 H HN 0.667 nan 8.280 nan 0.000 0.478 125 L N 4.704 125.775 121.223 -0.253 0.000 2.010 125 L HA -0.280 4.067 4.340 0.012 0.000 0.219 125 L C 2.368 179.164 176.870 -0.124 0.000 1.077 125 L CA 1.831 56.582 54.840 -0.147 0.000 0.773 125 L CB -0.781 41.198 42.059 -0.133 0.000 0.892 125 L HN 0.605 nan 8.230 nan 0.000 0.436 126 E N -0.819 119.154 120.200 -0.378 0.000 2.107 126 E HA -0.172 4.186 4.350 0.012 0.000 0.191 126 E C 2.200 178.830 176.600 0.050 0.000 0.982 126 E CA 0.768 57.088 56.400 -0.133 0.000 0.809 126 E CB -0.128 29.509 29.700 -0.105 0.000 0.756 126 E HN 0.355 nan 8.360 nan 0.000 0.459 127 K N 0.032 120.568 120.400 0.227 0.000 1.991 127 K HA -0.220 4.107 4.320 0.012 0.000 0.212 127 K C 2.096 178.799 176.600 0.172 0.000 1.049 127 K CA 1.543 57.994 56.287 0.273 0.000 0.932 127 K CB -0.449 32.273 32.500 0.370 0.000 0.717 127 K HN 0.167 nan 8.250 nan 0.000 0.441 128 F N 2.852 122.834 119.950 0.054 0.000 2.065 128 F HA -0.311 4.224 4.527 0.013 0.000 0.298 128 F C 1.959 177.764 175.800 0.007 0.000 1.112 128 F CA 2.100 60.114 58.000 0.024 0.000 1.212 128 F CB -0.581 38.426 39.000 0.013 0.000 0.975 128 F HN 0.204 nan 8.300 nan 0.000 0.476 129 N N 0.851 119.606 118.700 0.092 0.000 2.060 129 N HA -0.258 4.489 4.740 0.012 0.000 0.195 129 N C 1.998 177.441 175.510 -0.112 0.000 1.028 129 N CA 1.760 54.794 53.050 -0.027 0.000 0.861 129 N CB -1.034 37.475 38.487 0.037 0.000 1.029 129 N HN 0.486 nan 8.380 nan 0.000 0.428 130 A N 1.708 124.493 122.820 -0.058 0.000 1.858 130 A HA -0.171 4.156 4.320 0.012 0.000 0.216 130 A C 2.135 179.655 177.584 -0.107 0.000 1.190 130 A CA 1.647 53.650 52.037 -0.056 0.000 0.617 130 A CB -0.470 18.526 19.000 -0.007 0.000 0.827 130 A HN 0.318 nan 8.150 nan 0.000 0.443 131 K N -0.429 119.886 120.400 -0.142 0.000 2.074 131 K HA -0.116 4.212 4.320 0.012 0.000 0.209 131 K C 1.855 178.304 176.600 -0.251 0.000 1.048 131 K CA 1.491 57.674 56.287 -0.174 0.000 0.926 131 K CB -0.550 31.846 32.500 -0.173 0.000 0.713 131 K HN 0.300 nan 8.250 nan 0.000 0.444 132 V N 1.502 121.165 119.914 -0.418 0.000 2.343 132 V HA -0.248 3.879 4.120 0.012 0.000 0.247 132 V C 2.298 178.280 176.094 -0.186 0.000 1.051 132 V CA 1.658 63.734 62.300 -0.373 0.000 1.036 132 V CB -0.481 31.054 31.823 -0.480 0.000 0.654 132 V HN 0.289 nan 8.190 nan 0.000 0.451 133 R N -0.419 119.994 120.500 -0.144 0.000 2.096 133 R HA -0.182 4.165 4.340 0.012 0.000 0.235 133 R C 2.259 178.517 176.300 -0.070 0.000 1.127 133 R CA 1.375 57.424 56.100 -0.085 0.000 0.968 133 R CB -0.270 29.992 30.300 -0.062 0.000 0.861 133 R HN 0.599 nan 8.270 nan 0.000 0.440 134 Q N -0.177 119.577 119.800 -0.077 0.000 2.541 134 Q HA -0.089 4.259 4.340 0.012 0.000 0.215 134 Q C 1.118 177.085 176.000 -0.054 0.000 0.977 134 Q CA 0.945 56.714 55.803 -0.057 0.000 0.934 134 Q CB 0.246 28.950 28.738 -0.056 0.000 0.988 134 Q HN 0.152 nan 8.270 nan 0.000 0.521 135 K N -0.488 119.872 120.400 -0.066 0.000 2.402 135 K HA 0.130 4.457 4.320 0.012 0.000 0.204 135 K C -0.485 176.089 176.600 -0.044 0.000 1.056 135 K CA 0.076 56.331 56.287 -0.054 0.000 1.069 135 K CB 1.214 33.672 32.500 -0.069 0.000 0.888 135 K HN -0.060 nan 8.250 nan 0.000 0.546 136 T N 3.218 117.745 114.554 -0.044 0.000 2.744 136 T HA 0.295 4.652 4.350 0.012 0.000 0.291 136 T C -2.529 172.156 174.700 -0.024 0.000 0.957 136 T CA -1.413 60.667 62.100 -0.034 0.000 1.002 136 T CB 1.470 70.316 68.868 -0.037 0.000 0.919 136 T HN -0.049 nan 8.240 nan 0.000 0.468 137 P HA 0.404 nan 4.420 nan 0.000 0.266 137 P C 0.126 177.418 177.300 -0.013 0.000 1.195 137 P CA 0.333 63.424 63.100 -0.014 0.000 0.768 137 P CB 0.129 31.822 31.700 -0.011 0.000 0.838 138 A N 0.000 122.813 122.820 -0.012 0.000 2.254 138 A HA 0.000 4.327 4.320 0.012 0.000 0.244 138 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 138 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486