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 1tid_1_C DATA FIRST_RESID 3 DATA SEQUENCE NEXHLQFSAR SENESFARVT VAAFVAQLDP TXDELTEIKT VVSEAVTNAI DATA SEQUENCE IHGYNNDPNG IVSISVIIED GVVHLTVRDE GVGIPDIEEA RQPLFTTKPE DATA SEQUENCE LERSGXGFTI XENFXDEVIV ESEVNKGTTV YLKK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.700 175.510 0.317 0.000 1.280 3 N CA 0.000 53.164 53.050 0.190 0.000 0.885 3 N CB 0.000 38.550 38.487 0.106 0.000 1.341 7 L N 2.557 123.857 121.223 0.128 0.000 2.470 7 L HA 0.432 4.773 4.340 0.000 0.000 0.268 7 L C -1.234 175.792 176.870 0.260 0.000 0.964 7 L CA -0.242 54.701 54.840 0.172 0.000 0.839 7 L CB 2.040 44.169 42.059 0.117 0.000 1.276 7 L HN 0.549 nan 8.230 nan 0.000 0.403 8 Q N 4.042 123.999 119.800 0.261 0.000 2.416 8 Q HA 0.909 5.249 4.340 0.000 0.000 0.279 8 Q C -1.586 174.610 176.000 0.328 0.000 1.101 8 Q CA -0.237 55.659 55.803 0.155 0.000 0.830 8 Q CB 2.496 31.263 28.738 0.048 0.000 1.402 8 Q HN 0.533 nan 8.270 nan 0.000 0.445 9 F N -3.006 116.997 119.950 0.088 0.000 2.740 9 F HA 0.479 5.006 4.527 0.000 0.000 0.312 9 F C -0.746 175.083 175.800 0.049 0.000 1.121 9 F CA -1.358 56.692 58.000 0.083 0.000 0.977 9 F CB 0.353 39.446 39.000 0.155 0.000 1.265 9 F HN 0.435 nan 8.300 nan 0.000 0.443 10 S N 0.934 116.707 115.700 0.121 0.000 2.558 10 S HA 0.435 4.905 4.470 0.000 0.000 0.288 10 S C 0.589 175.243 174.600 0.090 0.000 1.318 10 S CA -0.243 57.966 58.200 0.015 0.000 1.056 10 S CB 1.118 64.332 63.200 0.024 0.000 0.853 10 S HN 1.622 nan 8.310 nan 0.000 0.505 11 A N 3.727 126.533 122.820 -0.025 0.000 3.065 11 A HA 0.200 4.520 4.320 0.000 0.000 0.262 11 A C 0.656 178.312 177.584 0.120 0.000 1.901 11 A CA -0.292 51.794 52.037 0.080 0.000 1.475 11 A CB -0.710 18.344 19.000 0.089 0.000 0.984 11 A HN 0.755 nan 8.150 nan 0.000 0.618 12 R N 0.301 120.900 120.500 0.166 0.000 2.460 12 R HA 0.282 4.622 4.340 0.000 0.000 0.303 12 R C 1.388 177.765 176.300 0.129 0.000 0.968 12 R CA 0.288 56.456 56.100 0.113 0.000 0.889 12 R CB 1.367 31.715 30.300 0.080 0.000 1.123 12 R HN 0.623 nan 8.270 nan 0.000 0.455 13 S N 1.700 117.452 115.700 0.086 0.000 2.440 13 S HA -0.176 4.294 4.470 0.000 0.000 0.238 13 S C 1.054 175.688 174.600 0.057 0.000 1.010 13 S CA 1.093 59.335 58.200 0.071 0.000 0.972 13 S CB -0.116 63.109 63.200 0.042 0.000 0.774 13 S HN 0.679 nan 8.310 nan 0.000 0.501 14 E N 1.530 121.759 120.200 0.048 0.000 2.478 14 E HA -0.009 4.341 4.350 0.000 0.000 0.198 14 E C 0.553 177.169 176.600 0.026 0.000 1.046 14 E CA 0.493 56.909 56.400 0.027 0.000 0.870 14 E CB -0.443 29.264 29.700 0.011 0.000 0.818 14 E HN 0.552 nan 8.360 nan 0.000 0.527 15 N N 0.977 119.707 118.700 0.051 0.000 2.254 15 N HA 0.024 4.764 4.740 0.000 0.000 0.190 15 N C 1.270 176.758 175.510 -0.036 0.000 1.107 15 N CA 0.103 53.164 53.050 0.019 0.000 0.869 15 N CB 0.362 38.870 38.487 0.034 0.000 0.983 15 N HN 0.280 nan 8.380 nan 0.000 0.487 16 E N 0.498 120.706 120.200 0.014 0.000 2.038 16 E HA -0.186 4.164 4.350 0.000 0.000 0.195 16 E C 1.635 178.213 176.600 -0.037 0.000 1.000 16 E CA 1.373 57.770 56.400 -0.004 0.000 0.803 16 E CB -0.073 29.653 29.700 0.044 0.000 0.750 16 E HN 0.211 nan 8.360 nan 0.000 0.448 17 S N 0.485 116.186 115.700 0.001 0.000 2.359 17 S HA -0.219 4.251 4.470 0.000 0.000 0.224 17 S C 1.879 176.469 174.600 -0.017 0.000 1.035 17 S CA 1.313 59.512 58.200 -0.002 0.000 1.018 17 S CB -0.418 62.795 63.200 0.022 0.000 0.876 17 S HN 0.378 nan 8.310 nan 0.000 0.448 18 F N 2.586 122.458 119.950 -0.130 0.000 2.120 18 F HA -0.035 4.492 4.527 0.000 0.000 0.300 18 F C 2.236 177.922 175.800 -0.191 0.000 1.095 18 F CA 1.359 59.271 58.000 -0.148 0.000 1.249 18 F CB -1.069 37.828 39.000 -0.170 0.000 0.995 18 F HN 0.289 nan 8.300 nan 0.000 0.480 19 A N 1.750 124.236 122.820 -0.557 0.000 1.858 19 A HA -0.197 4.123 4.320 0.000 0.000 0.216 19 A C 2.361 179.713 177.584 -0.388 0.000 1.190 19 A CA 2.014 53.654 52.037 -0.662 0.000 0.617 19 A CB -0.909 17.721 19.000 -0.616 0.000 0.827 19 A HN 0.611 nan 8.150 nan 0.000 0.443 20 R N -0.749 119.617 120.500 -0.223 0.000 2.115 20 R HA 0.005 4.345 4.340 0.000 0.000 0.230 20 R C 1.630 177.849 176.300 -0.135 0.000 1.111 20 R CA 1.473 57.497 56.100 -0.126 0.000 0.976 20 R CB -0.838 29.425 30.300 -0.061 0.000 0.870 20 R HN 0.222 nan 8.270 nan 0.000 0.445 21 V N 1.592 121.405 119.914 -0.168 0.000 2.358 21 V HA -0.188 3.932 4.120 0.000 0.000 0.246 21 V C 2.132 178.126 176.094 -0.166 0.000 1.047 21 V CA 2.271 64.493 62.300 -0.130 0.000 1.035 21 V CB -0.402 31.365 31.823 -0.094 0.000 0.658 21 V HN 0.465 nan 8.190 nan 0.000 0.452 22 T N 0.201 114.563 114.554 -0.321 0.000 2.684 22 T HA -0.182 4.168 4.350 0.000 0.000 0.267 22 T C 1.942 176.554 174.700 -0.147 0.000 1.036 22 T CA 1.801 63.716 62.100 -0.309 0.000 1.148 22 T CB -0.244 68.271 68.868 -0.590 0.000 0.863 22 T HN 0.290 nan 8.240 nan 0.000 0.436 23 V N 1.969 121.796 119.914 -0.145 0.000 2.233 23 V HA -0.210 3.910 4.120 0.000 0.000 0.247 23 V C 2.939 179.041 176.094 0.014 0.000 1.050 23 V CA 1.837 64.109 62.300 -0.047 0.000 1.010 23 V CB -1.403 30.392 31.823 -0.047 0.000 0.637 23 V HN 0.541 nan 8.190 nan 0.000 0.444 24 A N -0.008 122.799 122.820 -0.022 0.000 1.986 24 A HA -0.195 4.125 4.320 0.000 0.000 0.220 24 A C 2.391 179.975 177.584 0.000 0.000 1.171 24 A CA 2.400 54.429 52.037 -0.012 0.000 0.640 24 A CB -0.809 18.174 19.000 -0.029 0.000 0.811 24 A HN 0.643 nan 8.150 nan 0.000 0.451 25 A N -1.489 121.334 122.820 0.005 0.000 1.898 25 A HA -0.002 4.318 4.320 0.000 0.000 0.216 25 A C 2.031 179.651 177.584 0.062 0.000 1.181 25 A CA 1.554 53.603 52.037 0.020 0.000 0.620 25 A CB -0.633 18.377 19.000 0.017 0.000 0.819 25 A HN 0.635 nan 8.150 nan 0.000 0.442 26 F N 0.479 120.394 119.950 -0.058 0.000 2.146 26 F HA -0.089 4.438 4.527 0.000 0.000 0.298 26 F C 2.211 177.985 175.800 -0.043 0.000 1.096 26 F CA 1.664 59.635 58.000 -0.048 0.000 1.275 26 F CB -0.142 38.825 39.000 -0.055 0.000 1.008 26 F HN 0.017 nan 8.300 nan 0.000 0.480 27 V N 0.373 120.308 119.914 0.035 0.000 2.626 27 V HA -0.240 3.880 4.120 0.000 0.000 0.252 27 V C 2.655 178.681 176.094 -0.114 0.000 1.067 27 V CA 1.372 63.636 62.300 -0.059 0.000 1.081 27 V CB -1.481 30.343 31.823 0.003 0.000 0.686 27 V HN 0.443 nan 8.190 nan 0.000 0.468 28 A N 0.844 123.611 122.820 -0.088 0.000 2.139 28 A HA -0.304 4.016 4.320 0.000 0.000 0.221 28 A C 2.205 179.722 177.584 -0.112 0.000 1.159 28 A CA 1.889 53.877 52.037 -0.083 0.000 0.662 28 A CB -0.528 18.437 19.000 -0.058 0.000 0.796 28 A HN 0.815 nan 8.150 nan 0.000 0.463 29 Q N -0.425 119.268 119.800 -0.178 0.000 2.364 29 Q HA 0.002 4.342 4.340 0.000 0.000 0.207 29 Q C 1.146 177.061 176.000 -0.142 0.000 0.970 29 Q CA 1.152 56.843 55.803 -0.186 0.000 0.888 29 Q CB -0.434 28.121 28.738 -0.305 0.000 0.951 29 Q HN 0.630 nan 8.270 nan 0.000 0.469 30 L N 1.219 122.365 121.223 -0.128 0.000 2.685 30 L HA 0.122 4.462 4.340 0.000 0.000 0.233 30 L C 0.035 176.861 176.870 -0.073 0.000 1.173 30 L CA -0.329 54.455 54.840 -0.094 0.000 0.961 30 L CB -0.161 41.845 42.059 -0.089 0.000 1.217 30 L HN 0.219 nan 8.230 nan 0.000 0.478 31 D N 1.701 122.057 120.400 -0.072 0.000 2.740 31 D HA -0.131 4.509 4.640 0.000 0.000 0.231 31 D C -1.746 174.522 176.300 -0.052 0.000 1.194 31 D CA 0.026 53.992 54.000 -0.057 0.000 0.673 31 D CB 0.140 40.910 40.800 -0.049 0.000 0.995 31 D HN 0.247 nan 8.370 nan 0.000 0.411 32 P HA 0.208 nan 4.420 nan 0.000 0.289 32 P C 0.241 177.511 177.300 -0.050 0.000 1.299 32 P CA -0.372 62.695 63.100 -0.054 0.000 0.766 32 P CB 0.593 32.258 31.700 -0.058 0.000 1.226 36 E N 1.359 121.488 120.200 -0.118 0.000 2.085 36 E HA -0.103 4.247 4.350 0.000 0.000 0.194 36 E C 2.195 178.735 176.600 -0.100 0.000 0.994 36 E CA 0.860 57.192 56.400 -0.113 0.000 0.801 36 E CB 0.122 29.772 29.700 -0.083 0.000 0.743 36 E HN 0.249 nan 8.360 nan 0.000 0.453 37 L N 0.490 121.665 121.223 -0.081 0.000 2.056 37 L HA -0.149 4.191 4.340 0.000 0.000 0.207 37 L C 2.600 179.434 176.870 -0.061 0.000 1.078 37 L CA 1.095 55.898 54.840 -0.061 0.000 0.749 37 L CB -0.322 41.707 42.059 -0.050 0.000 0.901 37 L HN 0.153 nan 8.230 nan 0.000 0.433 38 T N -0.564 113.941 114.554 -0.082 0.000 2.759 38 T HA -0.196 4.155 4.350 0.000 0.000 0.269 38 T C 1.658 176.310 174.700 -0.081 0.000 1.042 38 T CA 1.431 63.485 62.100 -0.076 0.000 1.140 38 T CB -0.118 68.693 68.868 -0.096 0.000 0.864 38 T HN 0.430 nan 8.240 nan 0.000 0.455 39 E N 0.489 120.576 120.200 -0.189 0.000 2.072 39 E HA -0.029 4.321 4.350 0.000 0.000 0.191 39 E C 2.244 178.900 176.600 0.095 0.000 0.985 39 E CA 0.845 57.117 56.400 -0.213 0.000 0.801 39 E CB -0.215 29.193 29.700 -0.488 0.000 0.750 39 E HN 0.467 nan 8.360 nan 0.000 0.452 40 I N 1.538 122.116 120.570 0.013 0.000 2.179 40 I HA -0.300 3.870 4.170 0.000 0.000 0.242 40 I C 2.949 179.089 176.117 0.038 0.000 1.088 40 I CA 1.818 63.136 61.300 0.029 0.000 1.357 40 I CB -0.538 37.458 38.000 -0.007 0.000 1.051 40 I HN 0.114 nan 8.210 nan 0.000 0.409 41 K N 0.404 120.816 120.400 0.021 0.000 2.097 41 K HA -0.167 4.153 4.320 0.000 0.000 0.206 41 K C 1.988 178.614 176.600 0.043 0.000 1.049 41 K CA 2.157 58.453 56.287 0.015 0.000 0.933 41 K CB -1.653 30.846 32.500 -0.002 0.000 0.717 41 K HN 0.374 nan 8.250 nan 0.000 0.442 42 T N 0.428 115.040 114.554 0.097 0.000 2.737 42 T HA -0.090 4.260 4.350 0.000 0.000 0.265 42 T C 2.118 176.870 174.700 0.086 0.000 1.038 42 T CA 1.310 63.489 62.100 0.130 0.000 1.144 42 T CB -0.243 68.805 68.868 0.300 0.000 0.866 42 T HN 0.179 nan 8.240 nan 0.000 0.434 43 V N 1.352 121.341 119.914 0.124 0.000 2.287 43 V HA -0.171 3.949 4.120 0.000 0.000 0.248 43 V C 2.666 178.762 176.094 0.003 0.000 1.053 43 V CA 1.426 63.752 62.300 0.043 0.000 1.027 43 V CB -0.647 31.222 31.823 0.076 0.000 0.646 43 V HN 0.308 nan 8.190 nan 0.000 0.447 44 V N -0.615 119.311 119.914 0.019 0.000 2.295 44 V HA -0.273 3.847 4.120 0.000 0.000 0.246 44 V C 2.661 178.764 176.094 0.015 0.000 1.049 44 V CA 2.441 64.750 62.300 0.015 0.000 1.024 44 V CB -0.728 31.100 31.823 0.008 0.000 0.648 44 V HN 0.630 nan 8.190 nan 0.000 0.447 45 S N -0.939 114.768 115.700 0.011 0.000 2.383 45 S HA -0.224 4.246 4.470 0.000 0.000 0.229 45 S C 2.015 176.611 174.600 -0.008 0.000 1.030 45 S CA 1.600 59.806 58.200 0.009 0.000 1.002 45 S CB -0.264 62.942 63.200 0.009 0.000 0.829 45 S HN 0.610 nan 8.310 nan 0.000 0.467 46 E N 1.314 121.493 120.200 -0.034 0.000 2.031 46 E HA -0.045 4.305 4.350 0.000 0.000 0.193 46 E C 2.441 178.980 176.600 -0.101 0.000 0.994 46 E CA 1.351 57.701 56.400 -0.083 0.000 0.800 46 E CB -0.939 28.680 29.700 -0.134 0.000 0.752 46 E HN 0.582 nan 8.360 nan 0.000 0.447 47 A N 0.860 123.625 122.820 -0.092 0.000 1.898 47 A HA -0.114 4.206 4.320 0.000 0.000 0.216 47 A C 2.632 180.206 177.584 -0.016 0.000 1.181 47 A CA 1.462 53.447 52.037 -0.086 0.000 0.620 47 A CB -0.674 18.292 19.000 -0.057 0.000 0.819 47 A HN 0.137 nan 8.150 nan 0.000 0.442 48 V N -0.152 119.784 119.914 0.035 0.000 2.343 48 V HA -0.223 3.897 4.120 0.000 0.000 0.247 48 V C 2.719 178.858 176.094 0.075 0.000 1.051 48 V CA 2.446 64.808 62.300 0.104 0.000 1.036 48 V CB -1.238 30.704 31.823 0.198 0.000 0.654 48 V HN 0.601 nan 8.190 nan 0.000 0.451 49 T N 0.176 114.750 114.554 0.032 0.000 2.788 49 T HA -0.165 4.186 4.350 0.000 0.000 0.268 49 T C 1.849 176.520 174.700 -0.048 0.000 1.044 49 T CA 1.522 63.622 62.100 -0.000 0.000 1.139 49 T CB -0.377 68.477 68.868 -0.022 0.000 0.867 49 T HN 0.421 nan 8.240 nan 0.000 0.454 50 N N 1.570 120.252 118.700 -0.030 0.000 2.069 50 N HA -0.046 4.695 4.740 0.000 0.000 0.191 50 N C 2.151 177.675 175.510 0.022 0.000 1.031 50 N CA 1.488 54.569 53.050 0.050 0.000 0.852 50 N CB -0.760 37.771 38.487 0.072 0.000 1.018 50 N HN 0.428 nan 8.380 nan 0.000 0.423 51 A N 1.243 124.056 122.820 -0.013 0.000 1.883 51 A HA -0.122 4.198 4.320 0.000 0.000 0.217 51 A C 2.356 179.882 177.584 -0.097 0.000 1.186 51 A CA 1.199 53.179 52.037 -0.095 0.000 0.624 51 A CB -0.752 18.209 19.000 -0.064 0.000 0.822 51 A HN 0.258 nan 8.150 nan 0.000 0.444 52 I N 0.278 120.864 120.570 0.026 0.000 2.163 52 I HA -0.230 3.940 4.170 0.000 0.000 0.240 52 I C 2.568 178.701 176.117 0.027 0.000 1.081 52 I CA 1.838 63.201 61.300 0.105 0.000 1.353 52 I CB -0.471 37.598 38.000 0.116 0.000 1.054 52 I HN 0.566 nan 8.210 nan 0.000 0.407 53 I N -1.482 119.027 120.570 -0.100 0.000 2.333 53 I HA -0.179 3.991 4.170 0.000 0.000 0.246 53 I C 2.531 178.531 176.117 -0.194 0.000 1.106 53 I CA 1.548 62.737 61.300 -0.185 0.000 1.411 53 I CB -0.752 37.054 38.000 -0.325 0.000 1.082 53 I HN 0.200 nan 8.210 nan 0.000 0.420 54 H N 1.577 120.641 119.070 -0.010 0.000 2.300 54 H HA 0.196 4.752 4.556 0.000 0.000 0.312 54 H C 2.496 177.786 175.328 -0.064 0.000 1.057 54 H CA 1.431 57.469 56.048 -0.017 0.000 1.380 54 H CB -0.905 28.855 29.762 -0.003 0.000 1.424 54 H HN 0.395 nan 8.280 nan 0.000 0.534 55 G N -0.705 108.076 108.800 -0.033 0.000 2.462 55 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 55 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 55 G C 0.852 175.510 174.900 -0.403 0.000 1.121 55 G CA 0.882 45.797 45.100 -0.307 0.000 0.758 55 G HN 0.461 nan 8.290 nan 0.000 0.559 56 Y N -1.432 118.888 120.300 0.033 0.000 2.610 56 Y HA 0.250 4.800 4.550 0.000 0.000 0.254 56 Y C 0.726 176.634 175.900 0.013 0.000 1.110 56 Y CA -0.801 57.308 58.100 0.015 0.000 1.238 56 Y CB 0.659 39.118 38.460 -0.001 0.000 1.322 56 Y HN 0.000 nan 8.280 nan 0.000 0.547 57 N N 2.716 121.494 118.700 0.131 0.000 2.671 57 N HA -0.252 4.488 4.740 0.000 0.000 0.261 57 N C -0.744 174.810 175.510 0.073 0.000 1.053 57 N CA 0.903 54.000 53.050 0.079 0.000 0.732 57 N CB -1.077 37.454 38.487 0.073 0.000 0.887 57 N HN 0.570 nan 8.380 nan 0.000 0.546 58 N N -0.667 118.076 118.700 0.071 0.000 2.678 58 N HA -0.228 4.512 4.740 0.000 0.000 0.249 58 N C -0.409 175.133 175.510 0.054 0.000 1.119 58 N CA 1.464 54.549 53.050 0.057 0.000 0.718 58 N CB -0.637 37.866 38.487 0.027 0.000 1.060 58 N HN 0.676 nan 8.380 nan 0.000 0.552 59 D N 0.451 120.893 120.400 0.071 0.000 2.396 59 D HA 0.212 4.852 4.640 0.000 0.000 0.225 59 D C -0.880 175.404 176.300 -0.026 0.000 1.121 59 D CA -2.005 52.008 54.000 0.023 0.000 0.853 59 D CB 1.023 41.838 40.800 0.025 0.000 1.043 59 D HN 0.031 nan 8.370 nan 0.000 0.500 60 P HA -0.176 nan 4.420 nan 0.000 0.219 60 P C 0.576 177.813 177.300 -0.104 0.000 1.146 60 P CA 0.732 63.807 63.100 -0.042 0.000 0.808 60 P CB 0.331 32.024 31.700 -0.012 0.000 0.779 61 N N 0.242 118.870 118.700 -0.120 0.000 2.519 61 N HA -0.059 4.681 4.740 0.000 0.000 0.186 61 N C 1.398 176.744 175.510 -0.273 0.000 1.062 61 N CA 0.838 53.800 53.050 -0.146 0.000 0.910 61 N CB -0.574 37.847 38.487 -0.109 0.000 0.958 61 N HN 0.228 nan 8.380 nan 0.000 0.445 62 G N 0.556 109.080 108.800 -0.460 0.000 2.606 62 G HA2 0.400 4.360 3.960 0.000 0.000 0.252 62 G HA3 0.400 4.360 3.960 0.000 0.000 0.252 62 G C -0.258 174.252 174.900 -0.649 0.000 1.206 62 G CA -0.231 44.264 45.100 -1.008 0.000 0.861 62 G HN 0.013 nan 8.290 nan 0.000 0.561 63 I N 0.663 120.884 120.570 -0.582 0.000 2.498 63 I HA 0.252 4.422 4.170 0.000 0.000 0.290 63 I C -0.225 175.811 176.117 -0.136 0.000 1.032 63 I CA -0.614 60.520 61.300 -0.277 0.000 1.073 63 I CB 1.734 39.629 38.000 -0.174 0.000 1.251 63 I HN 0.086 nan 8.210 nan 0.000 0.426 64 V N 4.656 124.322 119.914 -0.414 0.000 2.481 64 V HA 0.427 4.547 4.120 0.000 0.000 0.286 64 V C 0.329 176.194 176.094 -0.381 0.000 1.042 64 V CA -0.456 61.602 62.300 -0.403 0.000 0.928 64 V CB 1.784 33.174 31.823 -0.722 0.000 0.986 64 V HN 0.820 nan 8.190 nan 0.000 0.462 65 S N 5.674 121.309 115.700 -0.110 0.000 2.498 65 S HA 0.718 5.188 4.470 0.000 0.000 0.317 65 S C -0.869 173.776 174.600 0.075 0.000 1.090 65 S CA -0.553 57.645 58.200 -0.004 0.000 1.089 65 S CB 0.377 63.590 63.200 0.023 0.000 0.997 65 S HN 0.520 nan 8.310 nan 0.000 0.470 66 I N 3.830 124.481 120.570 0.134 0.000 2.406 66 I HA 0.423 4.593 4.170 0.000 0.000 0.290 66 I C -0.094 176.090 176.117 0.112 0.000 0.999 66 I CA -0.470 60.908 61.300 0.132 0.000 1.124 66 I CB 2.223 40.314 38.000 0.151 0.000 1.289 66 I HN 0.462 nan 8.210 nan 0.000 0.441 67 S N 4.671 120.436 115.700 0.108 0.000 2.532 67 S HA 0.702 5.172 4.470 0.000 0.000 0.301 67 S C -0.529 174.049 174.600 -0.037 0.000 1.083 67 S CA -0.673 57.557 58.200 0.049 0.000 1.025 67 S CB 2.435 65.784 63.200 0.247 0.000 1.056 67 S HN 0.329 nan 8.310 nan 0.000 0.494 68 V N 3.443 123.241 119.914 -0.194 0.000 2.445 68 V HA 0.365 4.486 4.120 0.000 0.000 0.283 68 V C -1.360 174.730 176.094 -0.008 0.000 1.014 68 V CA -0.442 61.827 62.300 -0.051 0.000 0.852 68 V CB 0.937 32.739 31.823 -0.036 0.000 1.021 68 V HN 0.715 nan 8.190 nan 0.000 0.435 69 I N 5.830 126.474 120.570 0.123 0.000 2.312 69 I HA 0.458 4.628 4.170 0.000 0.000 0.290 69 I C 0.055 176.331 176.117 0.265 0.000 1.008 69 I CA -0.101 61.309 61.300 0.183 0.000 1.226 69 I CB 1.274 39.389 38.000 0.191 0.000 1.371 69 I HN 0.390 nan 8.210 nan 0.000 0.468 70 I N 5.991 126.706 120.570 0.241 0.000 2.392 70 I HA 0.542 4.712 4.170 0.000 0.000 0.295 70 I C -0.141 176.069 176.117 0.155 0.000 0.985 70 I CA -0.523 60.875 61.300 0.164 0.000 1.221 70 I CB 1.583 39.633 38.000 0.082 0.000 1.366 70 I HN 0.575 nan 8.210 nan 0.000 0.467 71 E N 5.283 125.568 120.200 0.142 0.000 2.451 71 E HA 0.115 4.465 4.350 0.000 0.000 0.295 71 E C -1.456 175.204 176.600 0.100 0.000 0.966 71 E CA -0.568 55.909 56.400 0.129 0.000 0.808 71 E CB 1.130 30.933 29.700 0.173 0.000 1.242 71 E HN 0.643 nan 8.360 nan 0.000 0.412 72 D N 3.416 123.853 120.400 0.060 0.000 2.686 72 D HA -0.221 4.419 4.640 0.000 0.000 0.235 72 D C 0.740 177.054 176.300 0.024 0.000 1.160 72 D CA 1.827 55.852 54.000 0.042 0.000 0.645 72 D CB -1.313 39.522 40.800 0.058 0.000 1.039 72 D HN 1.057 nan 8.370 nan 0.000 0.423 73 G N -1.905 106.896 108.800 0.002 0.000 2.168 73 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 73 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 73 G C 0.354 175.227 174.900 -0.046 0.000 0.977 73 G CA 0.463 45.550 45.100 -0.023 0.000 0.659 73 G HN 0.657 nan 8.290 nan 0.000 0.533 74 V N 0.412 120.294 119.914 -0.054 0.000 2.459 74 V HA 0.607 4.727 4.120 0.000 0.000 0.295 74 V C 0.484 176.391 176.094 -0.313 0.000 1.029 74 V CA -0.993 61.197 62.300 -0.182 0.000 0.874 74 V CB 2.056 33.764 31.823 -0.192 0.000 0.985 74 V HN 0.183 nan 8.190 nan 0.000 0.438 75 V N 5.090 124.818 119.914 -0.309 0.000 2.353 75 V HA 0.286 4.406 4.120 0.000 0.000 0.264 75 V C -0.072 175.832 176.094 -0.316 0.000 1.049 75 V CA -0.420 61.749 62.300 -0.219 0.000 0.896 75 V CB 0.111 31.870 31.823 -0.106 0.000 1.025 75 V HN 0.796 nan 8.190 nan 0.000 0.475 76 H N 5.541 124.665 119.070 0.090 0.000 2.724 76 H HA 0.339 4.895 4.556 0.000 0.000 0.278 76 H C -0.335 175.068 175.328 0.124 0.000 1.159 76 H CA -0.554 55.587 56.048 0.156 0.000 1.254 76 H CB 1.565 31.493 29.762 0.276 0.000 1.412 76 H HN 0.439 nan 8.280 nan 0.000 0.488 77 L N 3.361 124.629 121.223 0.076 0.000 2.295 77 L HA 0.382 4.722 4.340 0.000 0.000 0.285 77 L C -0.237 176.695 176.870 0.103 0.000 1.035 77 L CA -0.017 54.859 54.840 0.060 0.000 0.806 77 L CB 1.552 43.605 42.059 -0.011 0.000 1.214 77 L HN 0.352 nan 8.230 nan 0.000 0.426 78 T N 4.189 118.833 114.554 0.150 0.000 2.886 78 T HA 0.630 4.980 4.350 0.000 0.000 0.292 78 T C -1.101 173.674 174.700 0.125 0.000 1.012 78 T CA -0.469 61.740 62.100 0.182 0.000 0.982 78 T CB 1.729 70.739 68.868 0.236 0.000 1.018 78 T HN 0.335 nan 8.240 nan 0.000 0.451 79 V N 4.049 124.027 119.914 0.107 0.000 2.444 79 V HA 0.620 4.740 4.120 0.000 0.000 0.294 79 V C -0.314 175.824 176.094 0.072 0.000 1.022 79 V CA -0.934 61.416 62.300 0.084 0.000 0.850 79 V CB 1.597 33.459 31.823 0.064 0.000 0.992 79 V HN 0.781 nan 8.190 nan 0.000 0.426 80 R N 2.927 123.462 120.500 0.058 0.000 2.854 80 R HA 0.886 5.226 4.340 0.000 0.000 0.271 80 R C -1.628 174.687 176.300 0.024 0.000 0.994 80 R CA -0.984 55.142 56.100 0.043 0.000 0.945 80 R CB 2.011 32.341 30.300 0.050 0.000 1.194 80 R HN 0.886 nan 8.270 nan 0.000 0.476 81 D N -1.184 119.222 120.400 0.010 0.000 2.837 81 D HA 0.120 4.760 4.640 0.000 0.000 0.220 81 D C -1.098 175.219 176.300 0.028 0.000 1.236 81 D CA -0.938 53.071 54.000 0.015 0.000 0.838 81 D CB 1.384 42.039 40.800 -0.240 0.000 1.647 81 D HN 0.512 nan 8.370 nan 0.000 0.486 82 E N 0.929 121.236 120.200 0.179 0.000 2.427 82 E HA 0.443 4.793 4.350 0.000 0.000 0.259 82 E C 0.001 176.723 176.600 0.203 0.000 1.267 82 E CA -0.596 55.888 56.400 0.140 0.000 1.425 82 E CB 0.687 30.466 29.700 0.132 0.000 1.482 82 E HN 0.507 nan 8.360 nan 0.000 0.460 83 G N -0.566 108.215 108.800 -0.033 0.000 2.887 83 G HA2 0.159 4.119 3.960 0.000 0.000 0.277 83 G HA3 0.159 4.119 3.960 0.000 0.000 0.277 83 G C 1.120 175.990 174.900 -0.049 0.000 1.346 83 G CA -0.648 44.380 45.100 -0.120 0.000 1.058 83 G HN 0.127 nan 8.290 nan 0.000 0.535 84 V N 0.661 120.554 119.914 -0.034 0.000 2.495 84 V HA -0.011 4.109 4.120 0.000 0.000 0.260 84 V C 1.866 177.959 176.094 -0.002 0.000 1.097 84 V CA 2.289 64.591 62.300 0.002 0.000 1.105 84 V CB -1.771 30.063 31.823 0.018 0.000 0.678 84 V HN 2.017 nan 8.190 nan 0.000 0.469 85 G N -0.708 108.081 108.800 -0.019 0.000 2.781 85 G HA2 -0.198 3.762 3.960 0.000 0.000 0.683 85 G HA3 -0.198 3.762 3.960 0.000 0.000 0.683 85 G C -0.791 174.109 174.900 0.001 0.000 1.390 85 G CA -0.259 44.837 45.100 -0.007 0.000 0.850 85 G HN 0.429 nan 8.290 nan 0.000 0.557 86 I N 2.052 122.620 120.570 -0.002 0.000 2.410 86 I HA 0.277 4.447 4.170 0.000 0.000 0.286 86 I C -1.294 174.807 176.117 -0.026 0.000 1.009 86 I CA -2.138 59.156 61.300 -0.010 0.000 1.111 86 I CB 2.157 40.147 38.000 -0.016 0.000 1.262 86 I HN 0.362 nan 8.210 nan 0.000 0.443 87 P HA -0.147 nan 4.420 nan 0.000 0.205 87 P C 0.022 177.287 177.300 -0.057 0.000 1.181 87 P CA 1.179 64.263 63.100 -0.026 0.000 0.933 87 P CB 0.190 31.885 31.700 -0.008 0.000 0.775 88 D N -0.972 119.377 120.400 -0.084 0.000 2.396 88 D HA 0.166 4.806 4.640 0.000 0.000 0.225 88 D C 0.998 177.171 176.300 -0.211 0.000 1.121 88 D CA -0.109 53.807 54.000 -0.139 0.000 0.853 88 D CB 0.236 40.942 40.800 -0.157 0.000 1.043 88 D HN -0.030 nan 8.370 nan 0.000 0.500 89 I N 2.252 122.709 120.570 -0.190 0.000 2.584 89 I HA -0.098 4.073 4.170 0.000 0.000 0.255 89 I C 1.990 177.925 176.117 -0.303 0.000 1.145 89 I CA 0.300 61.455 61.300 -0.241 0.000 1.462 89 I CB 0.321 38.216 38.000 -0.174 0.000 1.102 89 I HN 0.335 nan 8.210 nan 0.000 0.433 90 E N 0.621 120.677 120.200 -0.240 0.000 2.338 90 E HA -0.234 4.116 4.350 0.000 0.000 0.197 90 E C 1.731 178.156 176.600 -0.292 0.000 1.007 90 E CA 0.921 57.185 56.400 -0.227 0.000 0.849 90 E CB 0.102 29.708 29.700 -0.157 0.000 0.774 90 E HN 0.535 nan 8.360 nan 0.000 0.506 91 E N -0.370 119.595 120.200 -0.393 0.000 2.216 91 E HA 0.046 4.396 4.350 0.000 0.000 0.192 91 E C 1.875 177.866 176.600 -1.015 0.000 0.973 91 E CA 0.518 56.565 56.400 -0.588 0.000 0.851 91 E CB 0.174 29.524 29.700 -0.583 0.000 0.804 91 E HN 0.140 nan 8.360 nan 0.000 0.477 92 A N 1.288 123.573 122.820 -0.891 0.000 1.930 92 A HA -0.082 4.238 4.320 0.000 0.000 0.217 92 A C 1.981 179.300 177.584 -0.441 0.000 1.175 92 A CA 0.726 52.338 52.037 -0.709 0.000 0.627 92 A CB -0.295 18.484 19.000 -0.368 0.000 0.815 92 A HN 0.076 nan 8.150 nan 0.000 0.443 93 R N 0.209 120.396 120.500 -0.523 0.000 2.357 93 R HA -0.012 4.328 4.340 0.000 0.000 0.202 93 R C -0.199 175.988 176.300 -0.189 0.000 1.047 93 R CA 0.363 56.213 56.100 -0.416 0.000 1.034 93 R CB -0.096 29.984 30.300 -0.367 0.000 0.875 93 R HN 0.551 nan 8.270 nan 0.000 0.473 94 Q N 1.754 121.451 119.800 -0.173 0.000 2.307 94 Q HA 0.193 4.533 4.340 0.000 0.000 0.259 94 Q C -2.165 173.876 176.000 0.069 0.000 0.998 94 Q CA -2.134 53.637 55.803 -0.053 0.000 0.923 94 Q CB 0.918 29.618 28.738 -0.063 0.000 1.196 94 Q HN 0.062 nan 8.270 nan 0.000 0.416 95 P HA -0.132 nan 4.420 nan 0.000 0.263 95 P C 0.356 177.719 177.300 0.105 0.000 1.168 95 P CA 0.440 63.587 63.100 0.079 0.000 0.759 95 P CB 0.550 32.278 31.700 0.046 0.000 0.782 96 L N -1.027 120.261 121.223 0.108 0.000 4.496 96 L HA -0.252 4.088 4.340 0.000 0.000 0.419 96 L C 0.446 177.381 176.870 0.108 0.000 1.139 96 L CA 0.177 55.070 54.840 0.088 0.000 0.975 96 L CB -1.922 40.171 42.059 0.056 0.000 2.099 96 L HN 0.361 nan 8.230 nan 0.000 0.818 97 F N 0.865 120.830 119.950 0.024 0.000 2.394 97 F HA 0.591 5.118 4.527 0.000 0.000 0.340 97 F C 0.555 176.372 175.800 0.028 0.000 1.105 97 F CA 0.562 58.570 58.000 0.014 0.000 1.124 97 F CB 1.508 40.503 39.000 -0.007 0.000 1.145 97 F HN -0.096 nan 8.300 nan 0.000 0.505 98 T N 2.503 116.512 114.554 -0.908 0.000 2.853 98 T HA 0.377 4.727 4.350 0.000 0.000 0.311 98 T C -0.048 174.242 174.700 -0.683 0.000 1.307 98 T CA 0.024 61.781 62.100 -0.571 0.000 1.019 98 T CB 1.441 70.193 68.868 -0.194 0.000 1.264 98 T HN 0.728 nan 8.240 nan 0.000 0.497 99 T N 0.054 114.416 114.554 -0.320 0.000 3.200 99 T HA 0.437 4.787 4.350 0.000 0.000 0.284 99 T C 0.141 174.825 174.700 -0.026 0.000 1.009 99 T CA -0.492 61.502 62.100 -0.176 0.000 0.907 99 T CB 0.062 68.884 68.868 -0.077 0.000 1.120 99 T HN 0.379 nan 8.240 nan 0.000 0.534 100 K N 1.846 122.247 120.400 0.002 0.000 3.209 100 K HA 0.265 4.585 4.320 0.000 0.000 0.202 100 K C -2.338 174.261 176.600 -0.001 0.000 1.109 100 K CA -1.245 55.063 56.287 0.035 0.000 0.968 100 K CB 1.518 34.078 32.500 0.100 0.000 0.732 100 K HN 0.173 nan 8.250 nan 0.000 0.450 101 P HA -0.150 nan 4.420 nan 0.000 0.228 101 P C 0.286 177.575 177.300 -0.019 0.000 1.151 101 P CA 1.136 64.217 63.100 -0.032 0.000 0.770 101 P CB 0.384 32.054 31.700 -0.049 0.000 0.786 102 E N 0.064 120.257 120.200 -0.013 0.000 2.358 102 E HA 0.005 4.355 4.350 0.000 0.000 0.195 102 E C 1.631 178.227 176.600 -0.007 0.000 1.010 102 E CA 0.641 57.036 56.400 -0.008 0.000 0.856 102 E CB -0.621 29.076 29.700 -0.004 0.000 0.795 102 E HN 0.314 nan 8.360 nan 0.000 0.504 103 L N 0.652 121.870 121.223 -0.008 0.000 2.818 103 L HA 0.238 4.578 4.340 0.000 0.000 0.243 103 L C -0.305 176.558 176.870 -0.011 0.000 1.185 103 L CA -0.124 54.709 54.840 -0.011 0.000 0.988 103 L CB -0.383 41.666 42.059 -0.017 0.000 1.292 103 L HN 0.040 nan 8.230 nan 0.000 0.519 104 E N 0.437 120.631 120.200 -0.010 0.000 2.360 104 E HA -0.181 4.169 4.350 0.000 0.000 0.238 104 E C -0.342 176.253 176.600 -0.007 0.000 1.186 104 E CA 0.094 56.489 56.400 -0.009 0.000 0.719 104 E CB -0.795 28.901 29.700 -0.007 0.000 1.236 104 E HN 0.307 nan 8.360 nan 0.000 0.386 105 R N 0.328 120.825 120.500 -0.004 0.000 2.265 105 R HA 0.145 4.485 4.340 0.000 0.000 0.314 105 R C 1.362 177.664 176.300 0.003 0.000 1.053 105 R CA 0.176 56.280 56.100 0.006 0.000 0.931 105 R CB 0.929 31.249 30.300 0.034 0.000 1.024 105 R HN 0.269 nan 8.270 nan 0.000 0.457 106 S N 0.854 116.557 115.700 0.006 0.000 2.527 106 S HA 0.079 4.549 4.470 0.000 0.000 0.222 106 S C 1.030 175.639 174.600 0.014 0.000 0.985 106 S CA 0.200 58.403 58.200 0.004 0.000 0.921 106 S CB -0.205 62.997 63.200 0.004 0.000 0.772 106 S HN 0.958 nan 8.310 nan 0.000 0.529 110 F N 2.603 122.540 119.950 -0.022 0.000 2.154 110 F HA -0.042 4.485 4.527 0.000 0.000 0.301 110 F C 3.072 178.835 175.800 -0.061 0.000 1.087 110 F CA 2.160 60.140 58.000 -0.033 0.000 1.274 110 F CB -0.550 38.442 39.000 -0.013 0.000 1.009 110 F HN 0.197 nan 8.300 nan 0.000 0.485 111 T N 0.835 115.456 114.554 0.112 0.000 2.684 111 T HA -0.142 4.208 4.350 0.000 0.000 0.267 111 T C 1.253 175.895 174.700 -0.098 0.000 1.036 111 T CA 0.887 62.999 62.100 0.020 0.000 1.148 111 T CB -0.501 68.376 68.868 0.014 0.000 0.863 111 T HN 0.000 nan 8.240 nan 0.000 0.436 115 N N 0.160 118.873 118.700 0.023 0.000 2.409 115 N HA 0.100 4.840 4.740 0.000 0.000 0.179 115 N C 0.820 176.536 175.510 0.345 0.000 1.032 115 N CA 0.438 53.566 53.050 0.129 0.000 0.898 115 N CB 0.380 38.931 38.487 0.106 0.000 0.971 115 N HN -0.018 nan 8.380 nan 0.000 0.441 119 E N 0.483 120.689 120.200 0.011 0.000 2.388 119 E HA 0.491 4.841 4.350 0.000 0.000 0.282 119 E C -2.111 174.488 176.600 -0.002 0.000 1.026 119 E CA -0.620 55.797 56.400 0.029 0.000 0.820 119 E CB 1.993 31.736 29.700 0.073 0.000 1.226 119 E HN -0.196 nan 8.360 nan 0.000 0.432 120 V N 4.594 124.540 119.914 0.053 0.000 2.577 120 V HA 0.444 4.564 4.120 0.000 0.000 0.294 120 V C -0.673 175.500 176.094 0.131 0.000 1.052 120 V CA -0.487 61.856 62.300 0.073 0.000 0.891 120 V CB 1.396 33.278 31.823 0.097 0.000 1.017 120 V HN 0.702 nan 8.190 nan 0.000 0.436 121 I N 4.870 125.556 120.570 0.194 0.000 2.382 121 I HA 0.494 4.664 4.170 0.000 0.000 0.286 121 I C -0.639 175.586 176.117 0.181 0.000 1.002 121 I CA -0.859 60.556 61.300 0.192 0.000 1.135 121 I CB 2.109 40.263 38.000 0.257 0.000 1.288 121 I HN 0.312 nan 8.210 nan 0.000 0.448 122 V N 5.678 125.666 119.914 0.123 0.000 2.311 122 V HA 0.344 4.464 4.120 0.000 0.000 0.275 122 V C -0.151 175.980 176.094 0.061 0.000 1.022 122 V CA -0.586 61.792 62.300 0.130 0.000 0.830 122 V CB 1.178 33.091 31.823 0.150 0.000 1.012 122 V HN 0.588 nan 8.190 nan 0.000 0.452 123 E N 2.500 122.741 120.200 0.068 0.000 2.204 123 E HA 0.815 5.165 4.350 0.000 0.000 0.276 123 E C -0.407 176.210 176.600 0.028 0.000 0.974 123 E CA 0.009 56.429 56.400 0.033 0.000 0.815 123 E CB 1.936 31.654 29.700 0.031 0.000 1.119 123 E HN 0.710 nan 8.360 nan 0.000 0.393 124 S N 1.121 116.826 115.700 0.008 0.000 2.565 124 S HA 0.675 5.145 4.470 0.000 0.000 0.274 124 S C -1.769 172.828 174.600 -0.005 0.000 1.144 124 S CA -0.065 58.139 58.200 0.005 0.000 0.849 124 S CB 0.809 64.014 63.200 0.008 0.000 1.103 124 S HN 0.443 nan 8.310 nan 0.000 0.455 125 E N 1.439 121.637 120.200 -0.002 0.000 2.292 125 E HA 0.669 5.019 4.350 0.000 0.000 0.272 125 E C -0.674 175.925 176.600 -0.002 0.000 0.881 125 E CA -0.640 55.758 56.400 -0.004 0.000 0.754 125 E CB 1.521 31.220 29.700 -0.002 0.000 1.201 125 E HN 0.923 nan 8.360 nan 0.000 0.425 126 V N 2.795 122.707 119.914 -0.002 0.000 2.763 126 V HA 0.078 4.198 4.120 0.000 0.000 0.306 126 V C 1.458 177.557 176.094 0.008 0.000 1.059 126 V CA 1.214 63.515 62.300 0.002 0.000 1.138 126 V CB 0.110 31.934 31.823 0.002 0.000 0.940 126 V HN 1.122 nan 8.190 nan 0.000 0.489 127 N N 0.749 119.456 118.700 0.012 0.000 2.900 127 N HA -0.300 4.440 4.740 0.000 0.000 0.240 127 N C 1.358 176.882 175.510 0.024 0.000 0.953 127 N CA 1.202 54.264 53.050 0.020 0.000 0.950 127 N CB -0.597 37.902 38.487 0.019 0.000 1.102 127 N HN 0.840 nan 8.380 nan 0.000 0.593 128 K N 0.711 121.121 120.400 0.017 0.000 2.214 128 K HA 0.529 4.849 4.320 0.000 0.000 0.201 128 K C 1.135 177.749 176.600 0.023 0.000 1.049 128 K CA 1.913 58.212 56.287 0.020 0.000 0.978 128 K CB -0.121 32.387 32.500 0.012 0.000 0.842 128 K HN 0.601 nan 8.250 nan 0.000 0.474 129 G N -2.188 106.616 108.800 0.006 0.000 2.247 129 G HA2 0.335 4.295 3.960 0.000 0.000 0.229 129 G HA3 0.335 4.295 3.960 0.000 0.000 0.229 129 G C -0.419 174.472 174.900 -0.016 0.000 1.345 129 G CA 0.110 45.201 45.100 -0.015 0.000 1.100 129 G HN 0.804 nan 8.290 nan 0.000 0.473 130 T N -0.995 113.550 114.554 -0.014 0.000 2.711 130 T HA 0.769 5.119 4.350 0.000 0.000 0.302 130 T C -1.327 173.390 174.700 0.029 0.000 1.373 130 T CA 0.067 62.173 62.100 0.010 0.000 1.000 130 T CB 1.823 70.699 68.868 0.013 0.000 1.483 130 T HN 1.102 nan 8.240 nan 0.000 0.499 131 T N 1.105 115.692 114.554 0.055 0.000 3.041 131 T HA 0.605 4.955 4.350 0.000 0.000 0.321 131 T C -1.497 173.272 174.700 0.115 0.000 1.184 131 T CA -0.500 61.647 62.100 0.078 0.000 1.050 131 T CB 1.490 70.403 68.868 0.075 0.000 1.159 131 T HN 0.480 nan 8.240 nan 0.000 0.469 132 V N 3.652 123.645 119.914 0.132 0.000 2.525 132 V HA 0.495 4.615 4.120 0.000 0.000 0.299 132 V C -1.365 174.842 176.094 0.188 0.000 1.034 132 V CA -0.962 61.434 62.300 0.161 0.000 0.863 132 V CB 1.550 33.446 31.823 0.121 0.000 0.999 132 V HN 0.874 nan 8.190 nan 0.000 0.423 133 Y N 6.347 126.697 120.300 0.084 0.000 2.331 133 Y HA 0.813 5.363 4.550 0.000 0.000 0.338 133 Y C -1.181 174.772 175.900 0.089 0.000 0.976 133 Y CA -0.889 57.261 58.100 0.084 0.000 1.137 133 Y CB 1.385 39.892 38.460 0.078 0.000 1.172 133 Y HN 0.546 nan 8.280 nan 0.000 0.478 134 L N 6.042 126.900 121.223 -0.609 0.000 2.342 134 L HA 0.609 4.949 4.340 0.000 0.000 0.271 134 L C -0.795 175.651 176.870 -0.707 0.000 1.008 134 L CA -0.817 53.708 54.840 -0.526 0.000 0.818 134 L CB 2.082 44.021 42.059 -0.201 0.000 1.296 134 L HN 0.603 nan 8.230 nan 0.000 0.427 135 K N 2.291 122.428 120.400 -0.438 0.000 2.427 135 K HA 0.702 5.022 4.320 0.000 0.000 0.252 135 K C -1.428 175.087 176.600 -0.142 0.000 0.931 135 K CA -0.691 55.433 56.287 -0.271 0.000 0.793 135 K CB 2.196 34.635 32.500 -0.101 0.000 1.211 135 K HN 0.639 nan 8.250 nan 0.000 0.426 136 K N 0.000 120.311 120.400 -0.148 0.000 2.780 136 K HA 0.000 4.320 4.320 0.000 0.000 0.191 136 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 136 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543