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 3f08_1_A DATA FIRST_RESID 2 DATA SEQUENCE AHTTTSXEIF GSTEQVWQLI GGFNSLPDWL PYIPSSKLTE GGRVRHLANP DATA SEQUENCE DGETIIERLE VFNDKERYYT YSIXNAPFPV TNYLSTIQVK EGTESNTSLV DATA SEQUENCE EWSGTFTPVA VSDEEAINLV HGIYSDGLKA LQHAFLD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.121 177.584 -0.772 0.000 1.274 2 A CA 0.000 51.774 52.037 -0.438 0.000 0.836 2 A CB 0.000 18.733 19.000 -0.445 0.000 0.831 3 H N -0.451 118.268 119.070 -0.584 0.000 2.985 3 H HA 0.934 5.490 4.556 -0.001 0.000 0.360 3 H C -1.119 174.134 175.328 -0.125 0.000 1.221 3 H CA -0.241 55.553 56.048 -0.425 0.000 1.121 3 H CB 1.809 31.442 29.762 -0.216 0.000 1.854 3 H HN 1.064 nan 8.280 nan 0.000 0.551 4 T N 0.273 114.901 114.554 0.123 0.000 2.942 4 T HA 0.501 4.851 4.350 -0.001 0.000 0.327 4 T C -1.554 173.329 174.700 0.304 0.000 1.360 4 T CA -0.337 61.869 62.100 0.177 0.000 1.055 4 T CB 1.563 70.570 68.868 0.230 0.000 1.261 4 T HN 0.866 nan 8.240 nan 0.000 0.485 5 T N 2.133 116.870 114.554 0.305 0.000 2.923 5 T HA 0.702 5.051 4.350 -0.001 0.000 0.311 5 T C -1.175 173.676 174.700 0.252 0.000 1.183 5 T CA -0.679 61.586 62.100 0.275 0.000 1.020 5 T CB 1.906 70.888 68.868 0.190 0.000 1.165 5 T HN 0.716 nan 8.240 nan 0.000 0.482 6 T N 0.934 115.588 114.554 0.166 0.000 2.916 6 T HA 0.728 5.077 4.350 -0.001 0.000 0.305 6 T C -1.026 173.734 174.700 0.101 0.000 1.119 6 T CA -0.316 61.839 62.100 0.093 0.000 1.008 6 T CB 1.485 70.266 68.868 -0.145 0.000 1.129 6 T HN 0.548 nan 8.240 nan 0.000 0.480 10 I N 1.923 122.456 120.570 -0.063 0.000 2.474 10 I HA 0.336 4.506 4.170 -0.001 0.000 0.294 10 I C 0.091 176.127 176.117 -0.135 0.000 1.005 10 I CA -0.440 60.806 61.300 -0.090 0.000 1.113 10 I CB 0.852 38.685 38.000 -0.278 0.000 1.289 10 I HN 0.456 nan 8.210 nan 0.000 0.436 11 F N 4.910 124.790 119.950 -0.117 0.000 2.659 11 F HA 0.572 5.098 4.527 -0.001 0.000 0.360 11 F C 0.804 176.548 175.800 -0.093 0.000 1.218 11 F CA 0.210 58.181 58.000 -0.048 0.000 1.317 11 F CB -0.158 38.891 39.000 0.080 0.000 1.697 11 F HN 0.465 nan 8.300 nan 0.000 0.637 12 G N 0.304 108.898 108.800 -0.344 0.000 2.703 12 G HA2 0.379 4.339 3.960 -0.001 0.000 0.294 12 G HA3 0.379 4.339 3.960 -0.001 0.000 0.294 12 G C -1.047 173.687 174.900 -0.276 0.000 1.451 12 G CA -0.777 44.148 45.100 -0.292 0.000 0.869 12 G HN 0.320 nan 8.290 nan 0.000 0.516 13 S N -0.609 115.019 115.700 -0.121 0.000 2.580 13 S HA 0.299 4.769 4.470 -0.001 0.000 0.266 13 S C 1.916 176.452 174.600 -0.106 0.000 1.354 13 S CA 0.859 58.998 58.200 -0.102 0.000 1.008 13 S CB 1.031 64.212 63.200 -0.031 0.000 0.898 13 S HN 1.578 nan 8.310 nan 0.000 0.555 14 T N -1.637 112.863 114.554 -0.090 0.000 2.759 14 T HA -0.189 4.161 4.350 -0.001 0.000 0.269 14 T C 1.479 176.194 174.700 0.025 0.000 1.042 14 T CA 1.507 63.566 62.100 -0.069 0.000 1.140 14 T CB -0.757 68.056 68.868 -0.091 0.000 0.864 14 T HN 0.782 nan 8.240 nan 0.000 0.455 15 E N 1.025 121.248 120.200 0.038 0.000 2.077 15 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 15 E C 2.511 179.196 176.600 0.142 0.000 0.989 15 E CA 1.112 57.575 56.400 0.105 0.000 0.800 15 E CB -0.106 29.637 29.700 0.071 0.000 0.746 15 E HN 0.686 nan 8.360 nan 0.000 0.452 16 Q N -0.390 119.479 119.800 0.116 0.000 2.083 16 Q HA -0.100 4.240 4.340 -0.001 0.000 0.198 16 Q C 2.312 178.467 176.000 0.259 0.000 0.969 16 Q CA 1.352 57.276 55.803 0.203 0.000 0.838 16 Q CB 0.237 29.144 28.738 0.281 0.000 0.900 16 Q HN 0.202 nan 8.270 nan 0.000 0.436 17 V N 0.306 120.258 119.914 0.063 0.000 2.358 17 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 17 V C 1.778 177.942 176.094 0.117 0.000 1.047 17 V CA 1.516 63.811 62.300 -0.008 0.000 1.035 17 V CB -0.723 30.943 31.823 -0.262 0.000 0.658 17 V HN 0.590 nan 8.190 nan 0.000 0.452 18 W N 0.686 121.952 121.300 -0.056 0.000 2.402 18 W HA -0.249 4.410 4.660 -0.001 0.000 0.286 18 W C 2.461 179.004 176.519 0.039 0.000 1.221 18 W CA 1.778 59.109 57.345 -0.023 0.000 1.257 18 W CB 0.045 29.492 29.460 -0.021 0.000 1.120 18 W HN 0.307 nan 8.180 nan 0.000 0.551 19 Q N 1.049 120.896 119.800 0.078 0.000 2.170 19 Q HA -0.229 4.111 4.340 -0.001 0.000 0.203 19 Q C 2.116 178.077 176.000 -0.064 0.000 0.976 19 Q CA 1.904 57.695 55.803 -0.020 0.000 0.858 19 Q CB -0.752 28.027 28.738 0.070 0.000 0.907 19 Q HN 0.385 nan 8.270 nan 0.000 0.433 20 L N -0.285 120.936 121.223 -0.003 0.000 2.127 20 L HA 0.126 4.466 4.340 -0.001 0.000 0.203 20 L C 1.851 178.670 176.870 -0.084 0.000 1.080 20 L CA 1.467 56.308 54.840 0.001 0.000 0.768 20 L CB -0.259 41.855 42.059 0.090 0.000 0.924 20 L HN 0.474 nan 8.230 nan 0.000 0.444 21 I N -3.952 116.469 120.570 -0.248 0.000 3.956 21 I HA 0.374 4.543 4.170 -0.001 0.000 0.333 21 I C 1.777 177.774 176.117 -0.199 0.000 1.302 21 I CA 0.552 61.653 61.300 -0.331 0.000 1.122 21 I CB -0.524 36.986 38.000 -0.815 0.000 1.013 21 I HN 0.113 nan 8.210 nan 0.000 0.405 22 G N 1.439 109.857 108.800 -0.638 0.000 2.448 22 G HA2 0.073 4.032 3.960 -0.001 0.000 0.218 22 G HA3 0.073 4.032 3.960 -0.001 0.000 0.218 22 G C 0.961 175.613 174.900 -0.412 0.000 1.135 22 G CA 0.382 44.748 45.100 -1.223 0.000 0.784 22 G HN 0.527 nan 8.290 nan 0.000 0.543 23 G N -0.370 108.277 108.800 -0.254 0.000 2.378 23 G HA2 0.312 4.271 3.960 -0.001 0.000 0.255 23 G HA3 0.312 4.271 3.960 -0.001 0.000 0.255 23 G C 0.337 175.155 174.900 -0.136 0.000 1.270 23 G CA -0.631 44.364 45.100 -0.174 0.000 0.876 23 G HN 0.008 nan 8.290 nan 0.000 0.521 24 F N 2.433 122.125 119.950 -0.430 0.000 2.216 24 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 24 F C 2.031 177.691 175.800 -0.234 0.000 1.085 24 F CA 1.253 58.971 58.000 -0.469 0.000 1.326 24 F CB 0.102 38.849 39.000 -0.422 0.000 1.027 24 F HN 0.505 nan 8.300 nan 0.000 0.497 25 N N -0.957 117.660 118.700 -0.138 0.000 2.270 25 N HA 0.018 4.758 4.740 -0.001 0.000 0.198 25 N C 0.771 176.213 175.510 -0.114 0.000 1.117 25 N CA 0.455 53.403 53.050 -0.170 0.000 0.845 25 N CB -0.031 38.397 38.487 -0.100 0.000 0.980 25 N HN -0.028 nan 8.380 nan 0.000 0.486 26 S N -0.245 115.421 115.700 -0.055 0.000 2.605 26 S HA 0.177 4.647 4.470 -0.001 0.000 0.217 26 S C 1.627 176.259 174.600 0.053 0.000 0.958 26 S CA -0.258 57.963 58.200 0.035 0.000 0.919 26 S CB 0.056 63.319 63.200 0.104 0.000 0.780 26 S HN 0.341 nan 8.310 nan 0.000 0.507 27 L N 2.246 123.407 121.223 -0.103 0.000 2.013 27 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 27 L C -0.427 176.187 176.870 -0.427 0.000 1.073 27 L CA 1.450 56.053 54.840 -0.396 0.000 0.753 27 L CB -1.747 40.110 42.059 -0.336 0.000 0.890 27 L HN 0.221 nan 8.230 nan 0.000 0.432 28 P HA -0.163 nan 4.420 nan 0.000 0.221 28 P C 0.530 177.779 177.300 -0.085 0.000 1.145 28 P CA 1.352 64.358 63.100 -0.156 0.000 0.795 28 P CB -0.078 31.557 31.700 -0.109 0.000 0.775 29 D N -1.246 119.144 120.400 -0.018 0.000 2.269 29 D HA -0.091 4.548 4.640 -0.001 0.000 0.208 29 D C 1.629 178.057 176.300 0.212 0.000 0.963 29 D CA 0.880 54.939 54.000 0.098 0.000 0.864 29 D CB -0.337 40.559 40.800 0.159 0.000 0.936 29 D HN 0.510 nan 8.370 nan 0.000 0.505 30 W N -0.964 120.356 121.300 0.034 0.000 2.120 30 W HA 0.279 4.939 4.660 -0.001 0.000 0.227 30 W C -0.674 175.903 176.519 0.097 0.000 0.910 30 W CA -0.364 57.020 57.345 0.065 0.000 1.111 30 W CB 0.061 29.571 29.460 0.083 0.000 0.887 30 W HN -0.224 nan 8.180 nan 0.000 0.598 31 L N 4.553 125.440 121.223 -0.560 0.000 2.276 31 L HA 0.475 4.814 4.340 -0.001 0.000 0.286 31 L C -1.592 175.183 176.870 -0.158 0.000 1.024 31 L CA -1.997 52.560 54.840 -0.472 0.000 0.826 31 L CB 1.483 43.006 42.059 -0.893 0.000 1.211 31 L HN -0.382 nan 8.230 nan 0.000 0.422 32 P HA -0.206 nan 4.420 nan 0.000 0.216 32 P C 0.902 178.238 177.300 0.061 0.000 1.150 32 P CA 1.167 64.290 63.100 0.039 0.000 0.837 32 P CB -0.029 31.723 31.700 0.087 0.000 0.786 33 Y N -0.034 120.244 120.300 -0.037 0.000 2.403 33 Y HA -0.050 4.499 4.550 -0.001 0.000 0.291 33 Y C 0.572 176.451 175.900 -0.035 0.000 1.143 33 Y CA 0.794 58.884 58.100 -0.016 0.000 1.257 33 Y CB -0.048 38.421 38.460 0.015 0.000 0.984 33 Y HN -0.160 nan 8.280 nan 0.000 0.550 34 I N 3.484 123.979 120.570 -0.125 0.000 2.555 34 I HA 0.195 4.365 4.170 -0.001 0.000 0.275 34 I C -1.916 174.100 176.117 -0.169 0.000 1.082 34 I CA -2.225 58.952 61.300 -0.204 0.000 1.167 34 I CB 0.970 38.866 38.000 -0.173 0.000 1.312 34 I HN -0.003 nan 8.210 nan 0.000 0.493 35 P HA -0.025 nan 4.420 nan 0.000 0.229 35 P C 0.557 177.796 177.300 -0.102 0.000 1.160 35 P CA 0.713 63.749 63.100 -0.108 0.000 0.777 35 P CB 1.070 32.715 31.700 -0.092 0.000 0.814 36 S N -1.155 114.475 115.700 -0.117 0.000 2.540 36 S HA 0.575 5.045 4.470 -0.001 0.000 0.275 36 S C -1.264 173.271 174.600 -0.108 0.000 1.123 36 S CA -0.447 57.694 58.200 -0.099 0.000 0.907 36 S CB 1.480 64.629 63.200 -0.084 0.000 1.081 36 S HN -0.002 nan 8.310 nan 0.000 0.476 37 S N 2.713 118.353 115.700 -0.099 0.000 2.533 37 S HA 0.733 5.202 4.470 -0.001 0.000 0.271 37 S C -2.110 172.439 174.600 -0.085 0.000 1.143 37 S CA -0.777 57.359 58.200 -0.108 0.000 0.891 37 S CB 0.898 64.005 63.200 -0.155 0.000 1.105 37 S HN 0.860 nan 8.310 nan 0.000 0.468 38 K N 3.264 123.625 120.400 -0.065 0.000 2.527 38 K HA 0.615 4.935 4.320 -0.001 0.000 0.260 38 K C -1.490 175.095 176.600 -0.025 0.000 0.937 38 K CA -1.006 55.247 56.287 -0.056 0.000 0.826 38 K CB 1.361 33.817 32.500 -0.073 0.000 1.359 38 K HN 0.469 nan 8.250 nan 0.000 0.434 39 L N 1.635 122.844 121.223 -0.023 0.000 2.334 39 L HA 0.551 4.891 4.340 -0.001 0.000 0.275 39 L C 0.206 177.088 176.870 0.020 0.000 1.036 39 L CA -0.515 54.342 54.840 0.028 0.000 0.807 39 L CB 1.871 43.947 42.059 0.029 0.000 1.231 39 L HN 0.998 nan 8.230 nan 0.000 0.438 40 T N -2.789 111.811 114.554 0.076 0.000 2.838 40 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 40 T C -0.295 174.447 174.700 0.071 0.000 1.113 40 T CA -0.690 61.438 62.100 0.047 0.000 1.008 40 T CB 1.858 70.762 68.868 0.060 0.000 1.259 40 T HN 0.577 nan 8.240 nan 0.000 0.520 41 E N -0.280 119.950 120.200 0.049 0.000 2.476 41 E HA -0.214 4.136 4.350 -0.001 0.000 0.251 41 E C 0.977 177.592 176.600 0.024 0.000 1.130 41 E CA 1.199 57.625 56.400 0.043 0.000 0.736 41 E CB -2.000 27.739 29.700 0.066 0.000 1.298 41 E HN 1.888 nan 8.360 nan 0.000 0.400 42 G N -1.257 107.549 108.800 0.011 0.000 2.225 42 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.267 42 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.267 42 G C 1.001 175.894 174.900 -0.012 0.000 1.024 42 G CA 1.275 46.371 45.100 -0.006 0.000 0.784 42 G HN 1.587 nan 8.290 nan 0.000 0.507 43 G N -1.609 107.200 108.800 0.015 0.000 2.176 43 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.232 43 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.232 43 G C 0.977 175.903 174.900 0.044 0.000 0.986 43 G CA 0.997 46.113 45.100 0.027 0.000 0.643 43 G HN 0.886 nan 8.290 nan 0.000 0.522 44 R N -0.684 119.835 120.500 0.030 0.000 2.200 44 R HA 0.367 4.707 4.340 -0.001 0.000 0.208 44 R C 0.581 176.967 176.300 0.143 0.000 1.033 44 R CA 1.082 57.176 56.100 -0.010 0.000 1.000 44 R CB 0.417 30.714 30.300 -0.005 0.000 0.906 44 R HN 0.331 nan 8.270 nan 0.000 0.462 45 V N 1.566 121.640 119.914 0.267 0.000 2.735 45 V HA 0.345 4.464 4.120 -0.001 0.000 0.310 45 V C -0.718 175.565 176.094 0.316 0.000 1.061 45 V CA -1.061 61.447 62.300 0.347 0.000 0.913 45 V CB 2.088 34.040 31.823 0.214 0.000 1.005 45 V HN 0.226 nan 8.190 nan 0.000 0.428 46 R N 2.400 123.001 120.500 0.168 0.000 2.561 46 R HA 0.608 4.947 4.340 -0.001 0.000 0.297 46 R C -1.113 175.162 176.300 -0.042 0.000 0.969 46 R CA -0.722 55.347 56.100 -0.053 0.000 0.879 46 R CB 1.570 31.539 30.300 -0.552 0.000 1.178 46 R HN 0.763 nan 8.270 nan 0.000 0.445 47 H N 4.288 123.297 119.070 -0.102 0.000 2.556 47 H HA 0.340 4.896 4.556 -0.000 0.000 0.310 47 H C -0.351 174.907 175.328 -0.118 0.000 1.057 47 H CA -0.582 55.415 56.048 -0.084 0.000 1.264 47 H CB 1.536 31.262 29.762 -0.061 0.000 1.404 47 H HN 0.330 nan 8.280 nan 0.000 0.462 48 L N 1.789 122.977 121.223 -0.059 0.000 2.303 48 L HA 0.739 5.078 4.340 -0.001 0.000 0.266 48 L C -0.008 176.797 176.870 -0.108 0.000 1.011 48 L CA -1.124 53.655 54.840 -0.101 0.000 0.818 48 L CB 1.818 43.797 42.059 -0.132 0.000 1.326 48 L HN 0.524 nan 8.230 nan 0.000 0.435 49 A N 1.054 123.791 122.820 -0.138 0.000 2.374 49 A HA 0.658 4.978 4.320 -0.001 0.000 0.305 49 A C -0.887 176.553 177.584 -0.240 0.000 1.053 49 A CA -0.711 51.233 52.037 -0.156 0.000 0.726 49 A CB 1.133 20.064 19.000 -0.115 0.000 1.229 49 A HN 0.784 nan 8.150 nan 0.000 0.431 50 N N 2.228 120.737 118.700 -0.318 0.000 2.476 50 N HA 0.465 5.205 4.740 -0.001 0.000 0.287 50 N C -2.446 172.872 175.510 -0.321 0.000 1.262 50 N CA -2.100 50.627 53.050 -0.538 0.000 0.980 50 N CB -0.310 37.676 38.487 -0.835 0.000 1.163 50 N HN 0.125 nan 8.380 nan 0.000 0.592 51 P HA -0.037 nan 4.420 nan 0.000 0.223 51 P C -0.189 177.065 177.300 -0.077 0.000 1.144 51 P CA 1.139 64.168 63.100 -0.119 0.000 0.783 51 P CB 0.117 31.795 31.700 -0.037 0.000 0.771 52 D N -1.909 118.440 120.400 -0.085 0.000 2.339 52 D HA 0.098 4.738 4.640 -0.001 0.000 0.217 52 D C 1.561 177.821 176.300 -0.067 0.000 1.050 52 D CA 0.790 54.760 54.000 -0.051 0.000 0.856 52 D CB 0.016 40.802 40.800 -0.025 0.000 0.922 52 D HN 0.139 nan 8.370 nan 0.000 0.518 53 G N 1.766 110.510 108.800 -0.094 0.000 2.179 53 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.260 53 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.260 53 G C 0.099 174.944 174.900 -0.093 0.000 0.977 53 G CA -0.080 44.969 45.100 -0.085 0.000 0.641 53 G HN 0.367 nan 8.290 nan 0.000 0.533 54 E N 1.571 121.704 120.200 -0.112 0.000 2.338 54 E HA 0.435 4.785 4.350 -0.001 0.000 0.272 54 E C 0.818 177.331 176.600 -0.144 0.000 1.029 54 E CA 0.422 56.748 56.400 -0.123 0.000 0.872 54 E CB 0.621 30.238 29.700 -0.138 0.000 1.015 54 E HN 0.423 nan 8.360 nan 0.000 0.417 55 T N 0.295 114.775 114.554 -0.124 0.000 2.882 55 T HA 0.584 4.933 4.350 -0.001 0.000 0.287 55 T C 0.105 174.714 174.700 -0.152 0.000 0.992 55 T CA -0.691 61.339 62.100 -0.117 0.000 1.076 55 T CB 0.518 69.346 68.868 -0.067 0.000 0.961 55 T HN 0.281 nan 8.240 nan 0.000 0.490 56 I N 2.494 122.977 120.570 -0.145 0.000 2.498 56 I HA 0.459 4.629 4.170 -0.001 0.000 0.290 56 I C -0.596 175.436 176.117 -0.142 0.000 1.032 56 I CA -1.104 60.112 61.300 -0.140 0.000 1.073 56 I CB 1.980 39.924 38.000 -0.093 0.000 1.251 56 I HN 0.568 nan 8.210 nan 0.000 0.426 57 I N 5.834 126.320 120.570 -0.140 0.000 2.389 57 I HA 0.394 4.564 4.170 -0.001 0.000 0.288 57 I C -0.495 175.610 176.117 -0.020 0.000 0.999 57 I CA -0.368 60.816 61.300 -0.194 0.000 1.129 57 I CB 1.636 39.458 38.000 -0.296 0.000 1.288 57 I HN 0.579 nan 8.210 nan 0.000 0.444 58 E N 5.536 125.761 120.200 0.042 0.000 2.312 58 E HA 0.557 4.907 4.350 -0.001 0.000 0.267 58 E C -0.980 175.847 176.600 0.378 0.000 0.894 58 E CA -1.092 55.459 56.400 0.252 0.000 0.773 58 E CB 3.196 33.069 29.700 0.288 0.000 1.241 58 E HN 0.415 nan 8.360 nan 0.000 0.432 59 R N 2.124 122.894 120.500 0.450 0.000 2.562 59 R HA 0.344 4.684 4.340 -0.001 0.000 0.298 59 R C -1.163 175.328 176.300 0.319 0.000 0.961 59 R CA -0.878 55.442 56.100 0.367 0.000 0.881 59 R CB 0.932 31.365 30.300 0.222 0.000 1.159 59 R HN 0.426 nan 8.270 nan 0.000 0.450 60 L N 4.121 125.295 121.223 -0.082 0.000 2.418 60 L HA 0.129 4.469 4.340 -0.001 0.000 0.274 60 L C 0.440 177.281 176.870 -0.049 0.000 1.135 60 L CA 0.781 55.374 54.840 -0.411 0.000 0.870 60 L CB 0.929 42.422 42.059 -0.942 0.000 1.154 60 L HN 0.784 nan 8.230 nan 0.000 0.462 61 E N 3.878 124.136 120.200 0.096 0.000 2.206 61 E HA 0.234 4.583 4.350 -0.001 0.000 0.195 61 E C -0.422 176.246 176.600 0.114 0.000 0.935 61 E CA 0.611 57.082 56.400 0.118 0.000 0.875 61 E CB 0.514 30.311 29.700 0.163 0.000 0.841 61 E HN 0.445 nan 8.360 nan 0.000 0.477 62 V N 0.762 120.776 119.914 0.167 0.000 2.971 62 V HA 0.463 4.583 4.120 -0.001 0.000 0.309 62 V C -1.352 174.860 176.094 0.197 0.000 1.130 62 V CA -0.986 61.413 62.300 0.164 0.000 0.964 62 V CB 2.608 34.560 31.823 0.216 0.000 1.029 62 V HN 0.134 nan 8.190 nan 0.000 0.427 63 F N 3.345 123.244 119.950 -0.086 0.000 2.588 63 F HA 0.678 5.205 4.527 -0.000 0.000 0.314 63 F C -0.987 174.670 175.800 -0.239 0.000 1.134 63 F CA -0.263 57.663 58.000 -0.123 0.000 0.961 63 F CB 1.925 40.895 39.000 -0.050 0.000 1.239 63 F HN 0.506 nan 8.300 nan 0.000 0.448 64 N N 5.152 123.129 118.700 -1.205 0.000 2.558 64 N HA 0.126 4.866 4.740 -0.001 0.000 0.285 64 N C -0.253 174.679 175.510 -0.964 0.000 1.112 64 N CA -0.166 52.351 53.050 -0.889 0.000 0.857 64 N CB 1.582 39.604 38.487 -0.775 0.000 1.376 64 N HN 0.917 nan 8.380 nan 0.000 0.526 65 D N 2.576 122.572 120.400 -0.674 0.000 2.117 65 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 65 D C 1.670 177.799 176.300 -0.285 0.000 0.987 65 D CA 1.457 55.322 54.000 -0.225 0.000 0.829 65 D CB 0.473 41.409 40.800 0.227 0.000 0.961 65 D HN 0.583 nan 8.370 nan 0.000 0.460 66 K N 0.160 120.429 120.400 -0.218 0.000 2.097 66 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 66 K C 1.468 177.906 176.600 -0.271 0.000 1.049 66 K CA 1.229 57.403 56.287 -0.189 0.000 0.933 66 K CB 0.044 32.480 32.500 -0.108 0.000 0.717 66 K HN 0.154 nan 8.250 nan 0.000 0.442 67 E N 0.279 120.300 120.200 -0.299 0.000 2.479 67 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 67 E C -0.730 175.635 176.600 -0.391 0.000 1.049 67 E CA -0.169 56.097 56.400 -0.224 0.000 0.870 67 E CB 0.263 29.968 29.700 0.008 0.000 0.944 67 E HN 0.191 nan 8.360 nan 0.000 0.492 68 R N 0.240 120.222 120.500 -0.863 0.000 3.188 68 R HA -0.227 4.112 4.340 -0.001 0.000 0.247 68 R C -1.176 174.360 176.300 -1.274 0.000 0.918 68 R CA 0.754 55.792 56.100 -1.769 0.000 0.629 68 R CB -2.371 27.087 30.300 -1.403 0.000 1.087 68 R HN 0.327 nan 8.270 nan 0.000 0.462 69 Y N -1.601 118.187 120.300 -0.853 0.000 2.624 69 Y HA 0.670 5.219 4.550 -0.000 0.000 0.334 69 Y C -1.191 174.802 175.900 0.155 0.000 1.155 69 Y CA -1.898 56.063 58.100 -0.232 0.000 1.046 69 Y CB 1.190 39.518 38.460 -0.221 0.000 1.316 69 Y HN 0.152 nan 8.280 nan 0.000 0.457 70 Y N -0.810 119.714 120.300 0.373 0.000 2.534 70 Y HA 0.868 5.418 4.550 -0.000 0.000 0.345 70 Y C -1.613 174.551 175.900 0.440 0.000 1.031 70 Y CA -1.391 56.916 58.100 0.346 0.000 1.022 70 Y CB 1.862 40.629 38.460 0.512 0.000 1.292 70 Y HN 0.759 nan 8.280 nan 0.000 0.459 71 T N 4.127 119.033 114.554 0.587 0.000 2.856 71 T HA 0.623 4.972 4.350 -0.001 0.000 0.283 71 T C -1.543 173.471 174.700 0.523 0.000 1.008 71 T CA -0.670 61.684 62.100 0.423 0.000 0.997 71 T CB 0.924 69.963 68.868 0.286 0.000 0.992 71 T HN 0.722 nan 8.240 nan 0.000 0.454 72 Y N -0.665 119.880 120.300 0.409 0.000 2.588 72 Y HA 0.783 5.333 4.550 -0.001 0.000 0.343 72 Y C -0.446 175.694 175.900 0.399 0.000 1.065 72 Y CA -1.386 56.971 58.100 0.428 0.000 1.038 72 Y CB 1.030 39.893 38.460 0.671 0.000 1.297 72 Y HN 0.613 nan 8.280 nan 0.000 0.467 73 S N 2.278 118.279 115.700 0.501 0.000 2.537 73 S HA 0.766 5.235 4.470 -0.001 0.000 0.301 73 S C -0.700 174.218 174.600 0.529 0.000 1.092 73 S CA -0.740 57.711 58.200 0.418 0.000 1.048 73 S CB 1.577 64.947 63.200 0.283 0.000 1.053 73 S HN 0.740 nan 8.310 nan 0.000 0.501 77 A N 1.106 123.825 122.820 -0.169 0.000 2.597 77 A HA 0.717 5.037 4.320 -0.001 0.000 0.292 77 A C -2.655 174.649 177.584 -0.468 0.000 1.057 77 A CA -0.958 50.847 52.037 -0.386 0.000 0.674 77 A CB 1.246 19.990 19.000 -0.427 0.000 1.278 77 A HN 0.483 nan 8.150 nan 0.000 0.416 78 P HA 0.360 nan 4.420 nan 0.000 0.244 78 P C -1.010 176.065 177.300 -0.376 0.000 1.632 78 P CA 0.263 63.087 63.100 -0.460 0.000 0.944 78 P CB -0.651 30.832 31.700 -0.362 0.000 1.569 79 F N 1.857 121.768 119.950 -0.065 0.000 2.480 79 F HA 0.381 4.908 4.527 -0.001 0.000 0.329 79 F C -1.587 174.169 175.800 -0.073 0.000 1.091 79 F CA -3.599 54.342 58.000 -0.099 0.000 0.972 79 F CB 0.794 39.682 39.000 -0.186 0.000 1.150 79 F HN -0.157 nan 8.300 nan 0.000 0.467 80 P HA 0.148 nan 4.420 nan 0.000 0.225 80 P C -0.841 176.513 177.300 0.090 0.000 1.768 80 P CA 0.263 63.412 63.100 0.081 0.000 0.943 80 P CB -0.085 31.650 31.700 0.058 0.000 1.936 81 V N -2.887 117.094 119.914 0.112 0.000 3.159 81 V HA 0.894 5.013 4.120 -0.001 0.000 0.308 81 V C -0.765 175.437 176.094 0.179 0.000 1.190 81 V CA -0.764 61.632 62.300 0.160 0.000 1.037 81 V CB 1.927 33.833 31.823 0.138 0.000 1.060 81 V HN 0.165 nan 8.190 nan 0.000 0.437 82 T N 0.630 115.323 114.554 0.231 0.000 2.821 82 T HA 0.539 4.889 4.350 -0.001 0.000 0.306 82 T C -0.162 174.686 174.700 0.247 0.000 1.313 82 T CA 0.373 62.597 62.100 0.207 0.000 1.012 82 T CB 1.418 70.371 68.868 0.141 0.000 1.298 82 T HN 2.060 nan 8.240 nan 0.000 0.502 83 N N 1.051 119.881 118.700 0.217 0.000 2.740 83 N HA -0.205 4.534 4.740 -0.001 0.000 0.248 83 N C -1.212 174.453 175.510 0.259 0.000 1.062 83 N CA 0.829 53.996 53.050 0.195 0.000 0.704 83 N CB -1.727 36.842 38.487 0.138 0.000 0.968 83 N HN 0.616 nan 8.380 nan 0.000 0.547 84 Y N 0.367 120.781 120.300 0.189 0.000 2.336 84 Y HA 0.519 5.068 4.550 -0.001 0.000 0.335 84 Y C -0.361 175.648 175.900 0.180 0.000 1.046 84 Y CA -0.731 57.507 58.100 0.230 0.000 1.198 84 Y CB 0.577 39.171 38.460 0.224 0.000 1.182 84 Y HN 0.254 nan 8.280 nan 0.000 0.502 85 L N 5.705 126.802 121.223 -0.210 0.000 2.410 85 L HA 0.622 4.961 4.340 -0.001 0.000 0.270 85 L C -1.150 175.479 176.870 -0.402 0.000 0.983 85 L CA -0.181 54.563 54.840 -0.160 0.000 0.822 85 L CB 2.137 44.168 42.059 -0.046 0.000 1.285 85 L HN 0.597 nan 8.230 nan 0.000 0.409 86 S N 2.198 117.654 115.700 -0.407 0.000 2.549 86 S HA 0.882 5.352 4.470 -0.001 0.000 0.280 86 S C -1.132 173.319 174.600 -0.249 0.000 1.109 86 S CA -0.307 57.684 58.200 -0.349 0.000 0.905 86 S CB 1.695 64.729 63.200 -0.277 0.000 1.081 86 S HN 0.707 nan 8.310 nan 0.000 0.477 87 T N 3.758 118.295 114.554 -0.028 0.000 2.881 87 T HA 0.556 4.905 4.350 -0.001 0.000 0.290 87 T C -0.924 173.738 174.700 -0.063 0.000 1.000 87 T CA -0.371 61.728 62.100 -0.003 0.000 0.978 87 T CB 0.752 69.614 68.868 -0.010 0.000 0.997 87 T HN 0.558 nan 8.240 nan 0.000 0.443 88 I N 2.968 123.395 120.570 -0.238 0.000 2.406 88 I HA 0.534 4.704 4.170 -0.001 0.000 0.290 88 I C -0.214 175.797 176.117 -0.177 0.000 0.999 88 I CA -0.721 60.333 61.300 -0.410 0.000 1.124 88 I CB 1.995 39.523 38.000 -0.786 0.000 1.289 88 I HN 0.479 nan 8.210 nan 0.000 0.441 89 Q N 5.130 124.854 119.800 -0.127 0.000 2.359 89 Q HA 0.548 4.887 4.340 -0.001 0.000 0.274 89 Q C -1.991 173.942 176.000 -0.112 0.000 1.074 89 Q CA -0.687 55.063 55.803 -0.088 0.000 0.810 89 Q CB 2.949 31.615 28.738 -0.119 0.000 1.342 89 Q HN 0.486 nan 8.270 nan 0.000 0.427 90 V N 4.391 124.213 119.914 -0.152 0.000 2.294 90 V HA 0.371 4.491 4.120 -0.001 0.000 0.272 90 V C -0.387 175.598 176.094 -0.181 0.000 1.027 90 V CA -0.479 61.738 62.300 -0.138 0.000 0.823 90 V CB 0.885 32.668 31.823 -0.067 0.000 1.030 90 V HN 0.670 nan 8.190 nan 0.000 0.457 91 K N 2.988 123.302 120.400 -0.144 0.000 2.095 91 K HA 0.508 4.827 4.320 -0.001 0.000 0.252 91 K C -0.043 176.482 176.600 -0.126 0.000 0.977 91 K CA -0.811 55.395 56.287 -0.136 0.000 0.900 91 K CB 1.812 34.244 32.500 -0.114 0.000 1.060 91 K HN 0.589 nan 8.250 nan 0.000 0.449 92 E N 0.663 120.793 120.200 -0.117 0.000 2.452 92 E HA -0.019 4.331 4.350 -0.001 0.000 0.261 92 E C 0.440 176.978 176.600 -0.103 0.000 0.987 92 E CA -0.176 56.159 56.400 -0.108 0.000 0.926 92 E CB 0.592 30.236 29.700 -0.094 0.000 0.934 92 E HN 0.652 nan 8.360 nan 0.000 0.452 93 G N 0.914 109.645 108.800 -0.116 0.000 2.508 93 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.278 93 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.278 93 G C 1.102 175.943 174.900 -0.098 0.000 1.389 93 G CA 0.234 45.264 45.100 -0.116 0.000 1.050 93 G HN 0.614 nan 8.290 nan 0.000 0.522 94 T N -2.262 112.235 114.554 -0.094 0.000 2.867 94 T HA 0.027 4.376 4.350 -0.001 0.000 0.268 94 T C 0.727 175.380 174.700 -0.078 0.000 1.057 94 T CA 1.753 63.809 62.100 -0.072 0.000 1.136 94 T CB -0.363 68.469 68.868 -0.059 0.000 0.874 94 T HN 0.732 nan 8.240 nan 0.000 0.466 95 E N 0.410 120.546 120.200 -0.107 0.000 2.456 95 E HA 0.434 4.784 4.350 -0.001 0.000 0.276 95 E C 0.720 177.249 176.600 -0.118 0.000 0.981 95 E CA -0.226 56.114 56.400 -0.100 0.000 0.814 95 E CB 1.111 30.752 29.700 -0.098 0.000 1.382 95 E HN 0.103 nan 8.360 nan 0.000 0.459 96 S N 0.699 116.343 115.700 -0.093 0.000 2.419 96 S HA -0.254 4.215 4.470 -0.001 0.000 0.235 96 S C 1.065 175.599 174.600 -0.110 0.000 1.019 96 S CA 1.795 59.944 58.200 -0.086 0.000 0.982 96 S CB -0.849 62.318 63.200 -0.056 0.000 0.789 96 S HN 0.638 nan 8.310 nan 0.000 0.490 97 N N 1.424 120.035 118.700 -0.148 0.000 2.322 97 N HA 0.132 4.871 4.740 -0.001 0.000 0.194 97 N C 0.287 175.593 175.510 -0.340 0.000 1.126 97 N CA 0.474 53.410 53.050 -0.189 0.000 0.845 97 N CB 0.101 38.494 38.487 -0.157 0.000 0.976 97 N HN 0.622 nan 8.380 nan 0.000 0.475 98 T N -3.255 111.101 114.554 -0.331 0.000 2.887 98 T HA 0.803 5.152 4.350 -0.001 0.000 0.292 98 T C -0.770 173.777 174.700 -0.254 0.000 1.087 98 T CA -0.755 61.114 62.100 -0.385 0.000 1.009 98 T CB 1.803 70.408 68.868 -0.439 0.000 1.203 98 T HN 0.168 nan 8.240 nan 0.000 0.518 99 S N 0.396 115.953 115.700 -0.238 0.000 2.537 99 S HA 0.609 5.078 4.470 -0.001 0.000 0.271 99 S C -1.536 172.973 174.600 -0.152 0.000 1.148 99 S CA -1.031 57.059 58.200 -0.184 0.000 0.868 99 S CB 1.383 64.468 63.200 -0.193 0.000 1.115 99 S HN 1.035 nan 8.310 nan 0.000 0.461 100 L N 2.587 123.739 121.223 -0.119 0.000 2.257 100 L HA 0.686 5.026 4.340 -0.001 0.000 0.290 100 L C -1.116 175.701 176.870 -0.088 0.000 1.044 100 L CA -0.353 54.434 54.840 -0.087 0.000 0.810 100 L CB 0.932 42.950 42.059 -0.069 0.000 1.193 100 L HN 0.652 nan 8.230 nan 0.000 0.425 101 V N 5.342 125.210 119.914 -0.077 0.000 2.407 101 V HA 0.424 4.544 4.120 -0.001 0.000 0.278 101 V C 0.014 176.092 176.094 -0.027 0.000 1.037 101 V CA -0.574 61.680 62.300 -0.077 0.000 0.900 101 V CB 1.303 33.062 31.823 -0.106 0.000 0.983 101 V HN 0.811 nan 8.190 nan 0.000 0.459 102 E N 4.259 124.441 120.200 -0.031 0.000 2.187 102 E HA 0.335 4.685 4.350 -0.001 0.000 0.268 102 E C -1.830 174.804 176.600 0.056 0.000 0.896 102 E CA -0.714 55.697 56.400 0.019 0.000 0.766 102 E CB 1.474 31.168 29.700 -0.011 0.000 1.142 102 E HN 0.639 nan 8.360 nan 0.000 0.408 103 W N 4.548 125.762 121.300 -0.143 0.000 2.554 103 W HA 0.392 5.052 4.660 -0.001 0.000 0.324 103 W C -1.346 175.009 176.519 -0.273 0.000 1.018 103 W CA -0.944 56.218 57.345 -0.305 0.000 1.243 103 W CB 1.262 30.442 29.460 -0.467 0.000 1.345 103 W HN 0.530 nan 8.180 nan 0.000 0.441 104 S N 3.463 119.267 115.700 0.174 0.000 2.599 104 S HA 0.976 5.445 4.470 -0.001 0.000 0.287 104 S C -0.532 174.220 174.600 0.252 0.000 1.105 104 S CA -0.824 57.507 58.200 0.219 0.000 0.899 104 S CB 2.419 65.701 63.200 0.137 0.000 1.100 104 S HN 0.746 nan 8.310 nan 0.000 0.482 105 G N -0.336 108.669 108.800 0.341 0.000 2.696 105 G HA2 0.628 4.587 3.960 -0.001 0.000 0.295 105 G HA3 0.628 4.587 3.960 -0.001 0.000 0.295 105 G C -1.440 173.537 174.900 0.128 0.000 1.398 105 G CA -0.589 44.615 45.100 0.173 0.000 0.920 105 G HN 0.860 nan 8.290 nan 0.000 0.492 106 T N -0.214 114.317 114.554 -0.038 0.000 2.861 106 T HA 0.817 5.167 4.350 -0.001 0.000 0.287 106 T C -1.242 173.438 174.700 -0.033 0.000 1.003 106 T CA -0.598 61.421 62.100 -0.136 0.000 0.977 106 T CB 0.517 69.319 68.868 -0.111 0.000 0.996 106 T HN 1.149 nan 8.240 nan 0.000 0.448 107 F N -0.078 119.869 119.950 -0.005 0.000 2.719 107 F HA 0.613 5.139 4.527 -0.001 0.000 0.309 107 F C -0.820 175.031 175.800 0.084 0.000 1.138 107 F CA -1.104 56.943 58.000 0.078 0.000 0.943 107 F CB 0.992 40.123 39.000 0.218 0.000 1.304 107 F HN 0.323 nan 8.300 nan 0.000 0.445 108 T N 3.817 118.546 114.554 0.292 0.000 2.770 108 T HA 0.441 4.790 4.350 -0.001 0.000 0.297 108 T C -2.712 172.139 174.700 0.252 0.000 0.997 108 T CA -1.282 60.930 62.100 0.186 0.000 0.949 108 T CB 1.231 70.174 68.868 0.124 0.000 0.941 108 T HN 0.398 nan 8.240 nan 0.000 0.457 109 P HA 0.240 nan 4.420 nan 0.000 0.272 109 P C -0.939 176.436 177.300 0.126 0.000 1.223 109 P CA -0.337 62.884 63.100 0.202 0.000 0.784 109 P CB 0.839 32.645 31.700 0.176 0.000 0.923 110 V N 2.117 122.093 119.914 0.103 0.000 2.443 110 V HA 0.451 4.571 4.120 -0.001 0.000 0.293 110 V C 0.914 177.041 176.094 0.056 0.000 1.021 110 V CA 0.242 62.587 62.300 0.075 0.000 0.848 110 V CB 0.435 32.302 31.823 0.074 0.000 0.998 110 V HN 0.851 nan 8.190 nan 0.000 0.424 111 A N 3.900 126.747 122.820 0.045 0.000 3.413 111 A HA -0.142 4.178 4.320 -0.001 0.000 0.268 111 A C 0.474 178.077 177.584 0.031 0.000 1.128 111 A CA 1.568 53.625 52.037 0.034 0.000 1.062 111 A CB -2.195 16.823 19.000 0.029 0.000 1.121 111 A HN 1.931 nan 8.150 nan 0.000 0.895 112 V N -2.758 117.180 119.914 0.039 0.000 3.126 112 V HA 0.953 5.073 4.120 -0.001 0.000 0.314 112 V C 0.419 176.535 176.094 0.037 0.000 1.138 112 V CA -0.079 62.241 62.300 0.033 0.000 1.034 112 V CB 1.649 33.491 31.823 0.032 0.000 1.075 112 V HN 1.647 nan 8.190 nan 0.000 0.442 113 S N -0.127 115.589 115.700 0.027 0.000 2.632 113 S HA 0.282 4.752 4.470 -0.001 0.000 0.267 113 S C 0.505 175.128 174.600 0.039 0.000 1.276 113 S CA 0.395 58.610 58.200 0.025 0.000 0.998 113 S CB 1.006 64.212 63.200 0.010 0.000 0.953 113 S HN 0.810 nan 8.310 nan 0.000 0.547 114 D N 1.043 121.462 120.400 0.032 0.000 2.123 114 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 114 D C 1.812 178.135 176.300 0.038 0.000 0.992 114 D CA 1.768 55.792 54.000 0.041 0.000 0.833 114 D CB -0.248 40.549 40.800 -0.004 0.000 0.954 114 D HN 0.741 nan 8.370 nan 0.000 0.455 115 E N 0.434 120.636 120.200 0.003 0.000 2.051 115 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 115 E C 1.924 178.516 176.600 -0.014 0.000 0.991 115 E CA 0.959 57.349 56.400 -0.017 0.000 0.799 115 E CB -0.124 29.559 29.700 -0.028 0.000 0.748 115 E HN 0.354 nan 8.360 nan 0.000 0.449 116 E N 0.002 120.198 120.200 -0.007 0.000 2.058 116 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 116 E C 1.971 178.552 176.600 -0.031 0.000 0.997 116 E CA 1.132 57.521 56.400 -0.019 0.000 0.801 116 E CB -0.113 29.583 29.700 -0.007 0.000 0.746 116 E HN 0.269 nan 8.360 nan 0.000 0.450 117 A N 0.928 123.755 122.820 0.012 0.000 1.877 117 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 117 A C 2.165 179.713 177.584 -0.061 0.000 1.186 117 A CA 1.298 53.331 52.037 -0.006 0.000 0.620 117 A CB -0.626 18.482 19.000 0.179 0.000 0.822 117 A HN 0.304 nan 8.150 nan 0.000 0.443 118 I N 0.192 120.829 120.570 0.112 0.000 2.163 118 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 118 I C 2.152 178.231 176.117 -0.063 0.000 1.085 118 I CA 1.334 62.707 61.300 0.120 0.000 1.347 118 I CB -0.525 37.521 38.000 0.076 0.000 1.044 118 I HN 0.331 nan 8.210 nan 0.000 0.408 119 N N 0.955 119.603 118.700 -0.086 0.000 2.104 119 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 119 N C 1.938 177.346 175.510 -0.170 0.000 1.024 119 N CA 1.208 54.193 53.050 -0.108 0.000 0.853 119 N CB -0.485 37.948 38.487 -0.089 0.000 1.008 119 N HN 0.350 nan 8.380 nan 0.000 0.424 120 L N 0.824 121.912 121.223 -0.224 0.000 1.989 120 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 120 L C 2.018 178.580 176.870 -0.515 0.000 1.071 120 L CA 1.212 55.855 54.840 -0.329 0.000 0.749 120 L CB -0.286 41.577 42.059 -0.327 0.000 0.890 120 L HN -0.073 nan 8.230 nan 0.000 0.431 121 V N -0.587 118.953 119.914 -0.623 0.000 2.223 121 V HA -0.373 3.746 4.120 -0.001 0.000 0.244 121 V C 2.388 177.929 176.094 -0.922 0.000 1.045 121 V CA 2.327 64.099 62.300 -0.879 0.000 1.000 121 V CB -0.966 30.291 31.823 -0.944 0.000 0.635 121 V HN 0.611 nan 8.190 nan 0.000 0.445 122 H N 0.471 119.136 119.070 -0.675 0.000 2.426 122 H HA -0.153 4.402 4.556 -0.001 0.000 0.298 122 H C 2.171 177.296 175.328 -0.338 0.000 1.107 122 H CA 1.880 57.653 56.048 -0.458 0.000 1.298 122 H CB -0.496 29.135 29.762 -0.218 0.000 1.377 122 H HN 0.421 nan 8.280 nan 0.000 0.519 123 G N -0.007 108.664 108.800 -0.214 0.000 2.408 123 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 123 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 123 G C 1.696 176.433 174.900 -0.272 0.000 1.150 123 G CA 0.976 45.966 45.100 -0.184 0.000 0.776 123 G HN 0.457 nan 8.290 nan 0.000 0.542 124 I N -0.564 119.744 120.570 -0.436 0.000 2.286 124 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 124 I C 2.440 178.373 176.117 -0.306 0.000 1.104 124 I CA 0.610 61.644 61.300 -0.444 0.000 1.397 124 I CB -0.270 37.368 38.000 -0.604 0.000 1.072 124 I HN 0.045 nan 8.210 nan 0.000 0.417 125 Y N 0.700 120.598 120.300 -0.669 0.000 2.070 125 Y HA -0.262 4.288 4.550 -0.001 0.000 0.280 125 Y C 3.109 178.850 175.900 -0.265 0.000 1.148 125 Y CA 1.200 58.832 58.100 -0.779 0.000 1.125 125 Y CB -1.420 36.550 38.460 -0.818 0.000 0.975 125 Y HN 0.139 nan 8.280 nan 0.000 0.492 126 S N -0.032 115.588 115.700 -0.133 0.000 2.365 126 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 126 S C 1.752 176.366 174.600 0.024 0.000 1.039 126 S CA 1.876 60.038 58.200 -0.064 0.000 1.033 126 S CB -0.377 62.778 63.200 -0.075 0.000 0.887 126 S HN 0.428 nan 8.310 nan 0.000 0.447 127 D N 0.449 120.849 120.400 0.001 0.000 2.144 127 D HA -0.009 4.631 4.640 -0.001 0.000 0.199 127 D C 2.069 178.440 176.300 0.118 0.000 0.984 127 D CA 1.213 55.233 54.000 0.033 0.000 0.834 127 D CB -1.007 39.789 40.800 -0.007 0.000 0.955 127 D HN 0.547 nan 8.370 nan 0.000 0.465 128 G N 0.814 109.739 108.800 0.208 0.000 2.404 128 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 128 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 128 G C 1.772 176.987 174.900 0.525 0.000 1.174 128 G CA 0.229 45.590 45.100 0.436 0.000 0.780 128 G HN 0.250 nan 8.290 nan 0.000 0.537 129 L N -0.172 121.314 121.223 0.438 0.000 2.093 129 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 129 L C 2.783 179.746 176.870 0.154 0.000 1.085 129 L CA 1.231 56.250 54.840 0.298 0.000 0.755 129 L CB -0.319 41.876 42.059 0.226 0.000 0.904 129 L HN 0.169 nan 8.230 nan 0.000 0.435 130 K N 0.629 121.076 120.400 0.078 0.000 2.032 130 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 130 K C 2.140 178.599 176.600 -0.236 0.000 1.048 130 K CA 1.536 57.756 56.287 -0.112 0.000 0.927 130 K CB -0.245 32.194 32.500 -0.101 0.000 0.712 130 K HN 0.249 nan 8.250 nan 0.000 0.441 131 A N 0.365 123.186 122.820 0.003 0.000 1.930 131 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 131 A C 2.030 179.749 177.584 0.225 0.000 1.175 131 A CA 1.405 53.507 52.037 0.108 0.000 0.627 131 A CB -0.611 18.509 19.000 0.199 0.000 0.815 131 A HN 0.352 nan 8.150 nan 0.000 0.443 132 L N 0.556 121.964 121.223 0.309 0.000 2.056 132 L HA -0.208 4.131 4.340 -0.001 0.000 0.207 132 L C 2.676 179.727 176.870 0.301 0.000 1.078 132 L CA 2.702 57.747 54.840 0.342 0.000 0.749 132 L CB -0.758 41.441 42.059 0.234 0.000 0.901 132 L HN 0.695 nan 8.230 nan 0.000 0.433 133 Q N -2.120 117.795 119.800 0.191 0.000 2.172 133 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 133 Q C 1.855 178.051 176.000 0.326 0.000 0.964 133 Q CA 1.875 57.812 55.803 0.223 0.000 0.855 133 Q CB -0.773 28.046 28.738 0.135 0.000 0.918 133 Q HN 0.667 nan 8.270 nan 0.000 0.444 134 H N 0.040 119.226 119.070 0.195 0.000 2.495 134 H HA 0.082 4.637 4.556 -0.001 0.000 0.287 134 H C 2.116 177.527 175.328 0.139 0.000 1.033 134 H CA 0.322 56.457 56.048 0.145 0.000 1.307 134 H CB 0.270 30.103 29.762 0.119 0.000 1.401 134 H HN 0.511 nan 8.280 nan 0.000 0.555 135 A N 0.748 123.745 122.820 0.295 0.000 1.930 135 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 135 A C 1.468 179.067 177.584 0.025 0.000 1.175 135 A CA 0.953 53.075 52.037 0.140 0.000 0.627 135 A CB -0.616 18.458 19.000 0.123 0.000 0.815 135 A HN 0.297 nan 8.150 nan 0.000 0.443 136 F N -0.938 119.094 119.950 0.136 0.000 2.769 136 F HA 0.193 4.719 4.527 -0.001 0.000 0.304 136 F C 1.059 176.933 175.800 0.124 0.000 1.158 136 F CA 0.171 58.251 58.000 0.134 0.000 1.398 136 F CB 0.388 39.484 39.000 0.159 0.000 1.094 136 F HN 0.082 nan 8.300 nan 0.000 0.553 137 L N -1.373 119.966 121.223 0.194 0.000 2.731 137 L HA 0.171 4.510 4.340 -0.001 0.000 0.240 137 L C 0.750 177.643 176.870 0.039 0.000 1.120 137 L CA 0.338 55.233 54.840 0.092 0.000 0.913 137 L CB -0.260 41.841 42.059 0.070 0.000 1.213 137 L HN -0.126 nan 8.230 nan 0.000 0.515 138 D N 0.000 120.420 120.400 0.033 0.000 6.856 138 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 138 D CA 0.000 54.002 54.000 0.004 0.000 0.868 138 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683