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 1gh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.156 0.000 1.302 2 K N 3.685 124.021 120.400 -0.106 0.000 2.367 2 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 2 K C -0.626 175.912 176.600 -0.104 0.000 1.125 2 K CA 1.053 57.284 56.287 -0.093 0.000 1.133 2 K CB 0.207 32.659 32.500 -0.081 0.000 0.875 2 K HN 0.616 nan 8.250 nan 0.000 0.467 3 T N 1.412 115.912 114.554 -0.091 0.000 2.843 3 T HA 0.357 4.706 4.350 -0.000 0.000 0.302 3 T C -2.325 172.323 174.700 -0.087 0.000 1.232 3 T CA -1.788 60.256 62.100 -0.093 0.000 1.009 3 T CB 1.734 70.541 68.868 -0.102 0.000 1.254 3 T HN 0.194 nan 8.240 nan 0.000 0.504 4 P HA -0.001 nan 4.420 nan 0.000 0.215 4 P C 1.727 178.965 177.300 -0.104 0.000 1.153 4 P CA 0.968 64.009 63.100 -0.097 0.000 0.853 4 P CB -0.039 31.590 31.700 -0.118 0.000 0.788 5 L N -1.065 120.082 121.223 -0.125 0.000 2.027 5 L HA -0.119 4.220 4.340 -0.000 0.000 0.206 5 L C 2.616 179.443 176.870 -0.072 0.000 1.074 5 L CA 2.306 57.083 54.840 -0.105 0.000 0.745 5 L CB -1.996 39.996 42.059 -0.113 0.000 0.898 5 L HN 0.141 nan 8.230 nan 0.000 0.433 6 T N -3.278 111.234 114.554 -0.070 0.000 2.867 6 T HA -0.128 4.221 4.350 -0.000 0.000 0.268 6 T C 1.631 176.299 174.700 -0.054 0.000 1.057 6 T CA 0.863 62.928 62.100 -0.058 0.000 1.136 6 T CB -0.159 68.672 68.868 -0.062 0.000 0.874 6 T HN 0.306 nan 8.240 nan 0.000 0.466 7 E N 1.264 121.430 120.200 -0.056 0.000 2.107 7 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 7 E C 2.654 179.230 176.600 -0.041 0.000 0.982 7 E CA 0.979 57.351 56.400 -0.047 0.000 0.809 7 E CB -0.318 29.354 29.700 -0.046 0.000 0.756 7 E HN 0.705 nan 8.360 nan 0.000 0.459 8 A N 1.198 123.990 122.820 -0.045 0.000 1.877 8 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 8 A C 2.531 180.094 177.584 -0.034 0.000 1.186 8 A CA 1.196 53.210 52.037 -0.038 0.000 0.620 8 A CB -0.679 18.294 19.000 -0.046 0.000 0.822 8 A HN 0.106 nan 8.150 nan 0.000 0.443 9 V N -0.312 119.579 119.914 -0.038 0.000 2.490 9 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 9 V C 2.754 178.824 176.094 -0.040 0.000 1.061 9 V CA 2.218 64.496 62.300 -0.038 0.000 1.064 9 V CB -0.673 31.127 31.823 -0.039 0.000 0.670 9 V HN 0.547 nan 8.190 nan 0.000 0.461 10 S N 0.348 116.025 115.700 -0.038 0.000 2.355 10 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 10 S C 2.102 176.683 174.600 -0.031 0.000 1.031 10 S CA 1.595 59.774 58.200 -0.036 0.000 0.993 10 S CB -0.149 63.029 63.200 -0.035 0.000 0.859 10 S HN 0.593 nan 8.310 nan 0.000 0.453 11 V N 0.549 120.446 119.914 -0.027 0.000 2.490 11 V HA -0.043 4.077 4.120 -0.000 0.000 0.250 11 V C 2.211 178.292 176.094 -0.021 0.000 1.061 11 V CA 1.574 63.861 62.300 -0.021 0.000 1.064 11 V CB -1.409 30.405 31.823 -0.016 0.000 0.670 11 V HN 0.406 nan 8.190 nan 0.000 0.461 12 A N 0.442 123.247 122.820 -0.024 0.000 1.929 12 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 12 A C 2.019 179.577 177.584 -0.043 0.000 1.176 12 A CA 1.691 53.713 52.037 -0.025 0.000 0.628 12 A CB -0.777 18.209 19.000 -0.023 0.000 0.816 12 A HN 0.576 nan 8.150 nan 0.000 0.444 13 D N 0.137 120.507 120.400 -0.051 0.000 2.144 13 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 13 D C 2.310 178.581 176.300 -0.048 0.000 0.978 13 D CA 1.858 55.821 54.000 -0.062 0.000 0.833 13 D CB -0.095 40.670 40.800 -0.059 0.000 0.961 13 D HN 0.449 nan 8.370 nan 0.000 0.470 14 S N -0.734 114.945 115.700 -0.036 0.000 2.419 14 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 14 S C 1.687 176.273 174.600 -0.024 0.000 1.016 14 S CA 0.881 59.064 58.200 -0.028 0.000 0.974 14 S CB -0.363 62.824 63.200 -0.022 0.000 0.786 14 S HN 0.355 nan 8.310 nan 0.000 0.492 15 Q N 0.302 120.088 119.800 -0.023 0.000 2.319 15 Q HA 0.358 4.697 4.340 -0.000 0.000 0.202 15 Q C 1.107 177.096 176.000 -0.019 0.000 0.896 15 Q CA 0.171 55.965 55.803 -0.015 0.000 0.942 15 Q CB 0.279 29.013 28.738 -0.006 0.000 1.083 15 Q HN 0.716 nan 8.270 nan 0.000 0.510 16 G N 2.075 110.852 108.800 -0.038 0.000 2.249 16 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.273 16 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.273 16 G C -0.256 174.611 174.900 -0.056 0.000 1.036 16 G CA 0.283 45.350 45.100 -0.056 0.000 0.824 16 G HN 0.219 nan 8.290 nan 0.000 0.504 17 R N -1.469 119.003 120.500 -0.046 0.000 2.787 17 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 17 R C -0.198 176.085 176.300 -0.029 0.000 0.993 17 R CA -0.979 55.126 56.100 0.008 0.000 0.993 17 R CB 1.038 31.365 30.300 0.045 0.000 1.155 17 R HN 0.059 nan 8.270 nan 0.000 0.486 18 F N 0.979 120.924 119.950 -0.009 0.000 2.406 18 F HA 0.212 4.739 4.527 -0.000 0.000 0.327 18 F C 0.895 176.687 175.800 -0.013 0.000 1.153 18 F CA -0.355 57.638 58.000 -0.011 0.000 1.218 18 F CB 0.587 39.582 39.000 -0.009 0.000 1.215 18 F HN 0.124 nan 8.300 nan 0.000 0.570 19 L N 2.119 123.448 121.223 0.177 0.000 2.483 19 L HA 0.153 4.493 4.340 -0.000 0.000 0.276 19 L C 0.457 177.380 176.870 0.088 0.000 1.213 19 L CA 0.084 54.977 54.840 0.088 0.000 0.843 19 L CB 0.317 42.408 42.059 0.053 0.000 1.107 19 L HN 0.786 nan 8.230 nan 0.000 0.487 20 S N -0.679 115.048 115.700 0.046 0.000 2.841 20 S HA 0.272 4.742 4.470 -0.000 0.000 0.318 20 S C 0.829 175.436 174.600 0.012 0.000 1.127 20 S CA -0.057 58.163 58.200 0.033 0.000 0.883 20 S CB 1.258 64.479 63.200 0.035 0.000 1.271 20 S HN 0.635 nan 8.310 nan 0.000 0.567 21 S N 0.062 115.772 115.700 0.015 0.000 2.442 21 S HA -0.098 4.372 4.470 -0.000 0.000 0.236 21 S C 1.556 176.167 174.600 0.017 0.000 1.007 21 S CA 1.759 59.969 58.200 0.018 0.000 0.965 21 S CB -1.462 61.760 63.200 0.037 0.000 0.773 21 S HN 0.729 nan 8.310 nan 0.000 0.504 22 T N 2.101 116.665 114.554 0.016 0.000 2.708 22 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 22 T C 1.670 176.369 174.700 -0.002 0.000 1.037 22 T CA 1.864 63.973 62.100 0.015 0.000 1.146 22 T CB -0.433 68.443 68.868 0.014 0.000 0.865 22 T HN 0.543 nan 8.240 nan 0.000 0.435 23 E N 0.673 120.865 120.200 -0.014 0.000 2.150 23 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 23 E C 2.020 178.576 176.600 -0.073 0.000 0.985 23 E CA 0.507 56.886 56.400 -0.033 0.000 0.814 23 E CB -0.327 29.358 29.700 -0.025 0.000 0.752 23 E HN 0.468 nan 8.360 nan 0.000 0.466 24 I N 0.610 121.120 120.570 -0.100 0.000 2.394 24 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 24 I C 2.212 178.144 176.117 -0.307 0.000 1.136 24 I CA 1.105 62.260 61.300 -0.241 0.000 1.425 24 I CB -0.078 37.775 38.000 -0.246 0.000 1.079 24 I HN 0.134 nan 8.210 nan 0.000 0.425 25 Q N -0.210 119.547 119.800 -0.071 0.000 2.167 25 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 25 Q C 2.372 178.413 176.000 0.068 0.000 0.970 25 Q CA 1.199 57.063 55.803 0.101 0.000 0.855 25 Q CB 0.104 28.915 28.738 0.122 0.000 0.911 25 Q HN 0.364 nan 8.270 nan 0.000 0.438 26 V N 0.598 120.508 119.914 -0.007 0.000 2.295 26 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 26 V C 2.227 178.289 176.094 -0.053 0.000 1.049 26 V CA 1.859 64.146 62.300 -0.022 0.000 1.024 26 V CB -0.935 30.861 31.823 -0.044 0.000 0.648 26 V HN 0.416 nan 8.190 nan 0.000 0.447 27 A N -0.361 122.399 122.820 -0.100 0.000 1.908 27 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 27 A C 2.057 179.665 177.584 0.041 0.000 1.181 27 A CA 1.907 53.870 52.037 -0.124 0.000 0.627 27 A CB -0.739 18.221 19.000 -0.067 0.000 0.818 27 A HN 0.436 nan 8.150 nan 0.000 0.445 28 F N 0.404 120.423 119.950 0.115 0.000 2.095 28 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 28 F C 2.668 178.517 175.800 0.082 0.000 1.104 28 F CA 0.831 58.913 58.000 0.137 0.000 1.232 28 F CB -1.272 37.779 39.000 0.086 0.000 0.987 28 F HN 0.268 nan 8.300 nan 0.000 0.475 29 G N -0.983 107.948 108.800 0.218 0.000 2.422 29 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 29 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 29 G C 1.752 176.675 174.900 0.038 0.000 1.140 29 G CA 0.910 46.074 45.100 0.106 0.000 0.775 29 G HN 0.251 nan 8.290 nan 0.000 0.545 30 R N 0.018 120.485 120.500 -0.055 0.000 2.066 30 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 30 R C 2.042 178.238 176.300 -0.173 0.000 1.131 30 R CA 1.227 57.211 56.100 -0.193 0.000 0.955 30 R CB -0.875 29.177 30.300 -0.412 0.000 0.851 30 R HN 0.288 nan 8.270 nan 0.000 0.432 31 F N 1.006 121.001 119.950 0.075 0.000 2.407 31 F HA 0.111 4.638 4.527 -0.000 0.000 0.299 31 F C 2.451 178.293 175.800 0.071 0.000 1.097 31 F CA 0.977 59.022 58.000 0.075 0.000 1.422 31 F CB -0.432 38.628 39.000 0.101 0.000 1.067 31 F HN 0.078 nan 8.300 nan 0.000 0.539 32 R N 0.690 121.324 120.500 0.223 0.000 2.073 32 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 32 R C 2.018 178.373 176.300 0.091 0.000 1.120 32 R CA 1.500 57.683 56.100 0.138 0.000 0.967 32 R CB -0.439 29.922 30.300 0.102 0.000 0.862 32 R HN 0.268 nan 8.270 nan 0.000 0.436 33 Q N 0.203 120.043 119.800 0.068 0.000 2.311 33 Q HA 0.093 4.432 4.340 -0.000 0.000 0.203 33 Q C 1.759 177.791 176.000 0.053 0.000 0.954 33 Q CA 1.370 57.199 55.803 0.043 0.000 0.885 33 Q CB -0.103 28.647 28.738 0.020 0.000 0.963 33 Q HN 0.398 nan 8.270 nan 0.000 0.471 34 A N 0.864 123.727 122.820 0.072 0.000 1.986 34 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 34 A C 1.848 179.481 177.584 0.081 0.000 1.171 34 A CA 1.810 53.897 52.037 0.084 0.000 0.640 34 A CB -0.460 18.626 19.000 0.143 0.000 0.811 34 A HN 0.420 nan 8.150 nan 0.000 0.451 35 K N -0.435 120.013 120.400 0.080 0.000 2.032 35 K HA -0.134 4.185 4.320 -0.000 0.000 0.209 35 K C 2.304 178.932 176.600 0.046 0.000 1.048 35 K CA 1.361 57.684 56.287 0.061 0.000 0.927 35 K CB -0.356 32.176 32.500 0.054 0.000 0.712 35 K HN 0.468 nan 8.250 nan 0.000 0.441 36 A N 1.145 123.989 122.820 0.040 0.000 1.929 36 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 36 A C 2.434 180.038 177.584 0.033 0.000 1.176 36 A CA 1.639 53.692 52.037 0.028 0.000 0.628 36 A CB -0.977 18.034 19.000 0.017 0.000 0.816 36 A HN 0.418 nan 8.150 nan 0.000 0.444 37 G N -0.223 108.607 108.800 0.050 0.000 2.418 37 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 37 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 37 G C 1.342 176.277 174.900 0.059 0.000 1.158 37 G CA 1.062 46.203 45.100 0.068 0.000 0.771 37 G HN 0.321 nan 8.290 nan 0.000 0.545 38 L N 0.892 122.148 121.223 0.055 0.000 2.083 38 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 38 L C 2.601 179.496 176.870 0.042 0.000 1.083 38 L CA 1.908 56.779 54.840 0.052 0.000 0.752 38 L CB -0.967 41.125 42.059 0.055 0.000 0.899 38 L HN 0.518 nan 8.230 nan 0.000 0.433 39 E N -0.536 119.685 120.200 0.035 0.000 2.046 39 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 39 E C 2.207 178.818 176.600 0.018 0.000 0.982 39 E CA 1.106 57.522 56.400 0.026 0.000 0.800 39 E CB 0.011 29.724 29.700 0.021 0.000 0.756 39 E HN 0.360 nan 8.360 nan 0.000 0.449 40 A N 1.351 124.177 122.820 0.011 0.000 1.908 40 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 40 A C 2.444 180.031 177.584 0.006 0.000 1.181 40 A CA 1.964 53.993 52.037 -0.012 0.000 0.627 40 A CB -0.929 18.056 19.000 -0.024 0.000 0.818 40 A HN 0.446 nan 8.150 nan 0.000 0.445 41 A N -0.471 122.368 122.820 0.031 0.000 1.902 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 41 A C 2.147 179.754 177.584 0.038 0.000 1.181 41 A CA 2.012 54.074 52.037 0.041 0.000 0.623 41 A CB -0.436 18.600 19.000 0.059 0.000 0.818 41 A HN 0.542 nan 8.150 nan 0.000 0.443 42 K N -0.492 119.930 120.400 0.037 0.000 2.057 42 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 42 K C 2.195 178.813 176.600 0.031 0.000 1.050 42 K CA 1.066 57.374 56.287 0.035 0.000 0.935 42 K CB -0.294 32.226 32.500 0.033 0.000 0.715 42 K HN 0.381 nan 8.250 nan 0.000 0.439 43 A N 1.234 124.069 122.820 0.026 0.000 1.858 43 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 43 A C 2.078 179.682 177.584 0.033 0.000 1.190 43 A CA 1.319 53.372 52.037 0.027 0.000 0.617 43 A CB -0.709 18.302 19.000 0.020 0.000 0.827 43 A HN 0.297 nan 8.150 nan 0.000 0.443 44 L N -0.620 120.620 121.223 0.029 0.000 2.131 44 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 44 L C 2.656 179.551 176.870 0.042 0.000 1.092 44 L CA 1.661 56.526 54.840 0.041 0.000 0.759 44 L CB -0.812 41.267 42.059 0.034 0.000 0.903 44 L HN 0.349 nan 8.230 nan 0.000 0.435 45 T N -1.047 113.528 114.554 0.036 0.000 2.867 45 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 45 T C 2.027 176.748 174.700 0.035 0.000 1.057 45 T CA 1.498 63.619 62.100 0.035 0.000 1.136 45 T CB -0.102 68.788 68.868 0.037 0.000 0.874 45 T HN 0.530 nan 8.240 nan 0.000 0.466 46 S N 0.694 116.416 115.700 0.036 0.000 2.496 46 S HA 0.144 4.614 4.470 -0.000 0.000 0.224 46 S C 1.537 176.160 174.600 0.037 0.000 0.996 46 S CA 0.218 58.438 58.200 0.034 0.000 0.927 46 S CB -0.103 63.116 63.200 0.031 0.000 0.774 46 S HN 0.396 nan 8.310 nan 0.000 0.524 47 K N 0.630 121.057 120.400 0.044 0.000 2.358 47 K HA 0.459 4.779 4.320 -0.000 0.000 0.200 47 K C 1.949 178.584 176.600 0.058 0.000 1.030 47 K CA 0.370 56.688 56.287 0.052 0.000 1.097 47 K CB 0.227 32.764 32.500 0.062 0.000 0.862 47 K HN 0.361 nan 8.250 nan 0.000 0.534 48 A N 2.544 125.395 122.820 0.051 0.000 1.870 48 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 48 A C 1.545 179.157 177.584 0.046 0.000 1.224 48 A CA 2.276 54.342 52.037 0.049 0.000 0.650 48 A CB -0.554 18.468 19.000 0.037 0.000 0.836 48 A HN 0.221 nan 8.150 nan 0.000 0.454 49 D N -0.655 119.766 120.400 0.035 0.000 2.133 49 D HA -0.140 4.499 4.640 -0.000 0.000 0.195 49 D C 2.231 178.550 176.300 0.031 0.000 0.997 49 D CA 1.716 55.732 54.000 0.026 0.000 0.840 49 D CB -0.536 40.276 40.800 0.021 0.000 0.947 49 D HN 0.484 nan 8.370 nan 0.000 0.452 50 S N -0.340 115.387 115.700 0.045 0.000 2.387 50 S HA -0.036 4.433 4.470 -0.000 0.000 0.226 50 S C 2.100 176.757 174.600 0.095 0.000 1.026 50 S CA 0.377 58.612 58.200 0.059 0.000 0.972 50 S CB -0.169 63.068 63.200 0.061 0.000 0.814 50 S HN 0.173 nan 8.310 nan 0.000 0.477 51 L N 0.701 121.992 121.223 0.114 0.000 2.109 51 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 51 L C 2.357 179.303 176.870 0.128 0.000 1.086 51 L CA 0.968 55.921 54.840 0.189 0.000 0.760 51 L CB -0.425 41.731 42.059 0.163 0.000 0.910 51 L HN 0.350 nan 8.230 nan 0.000 0.437 52 I N -0.930 119.673 120.570 0.054 0.000 2.252 52 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 52 I C 2.553 178.626 176.117 -0.073 0.000 1.102 52 I CA 0.997 62.296 61.300 -0.002 0.000 1.385 52 I CB -0.140 37.860 38.000 -0.000 0.000 1.064 52 I HN 0.160 nan 8.210 nan 0.000 0.414 53 S N 0.709 116.375 115.700 -0.057 0.000 2.355 53 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 53 S C 2.127 176.612 174.600 -0.191 0.000 1.031 53 S CA 1.375 59.521 58.200 -0.090 0.000 0.993 53 S CB -0.717 62.460 63.200 -0.039 0.000 0.859 53 S HN 0.612 nan 8.310 nan 0.000 0.453 54 G N 1.217 109.896 108.800 -0.202 0.000 2.432 54 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.219 54 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.219 54 G C 1.508 175.710 174.900 -1.164 0.000 1.135 54 G CA 0.899 45.710 45.100 -0.482 0.000 0.767 54 G HN 0.559 nan 8.290 nan 0.000 0.550 55 A N 1.268 123.564 122.820 -0.873 0.000 1.873 55 A HA 0.323 4.643 4.320 -0.000 0.000 0.215 55 A C 2.844 180.096 177.584 -0.553 0.000 1.186 55 A CA 2.156 53.771 52.037 -0.703 0.000 0.616 55 A CB -0.906 17.995 19.000 -0.165 0.000 0.823 55 A HN 0.744 nan 8.150 nan 0.000 0.442 56 A N -0.963 121.566 122.820 -0.484 0.000 1.883 56 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 56 A C 2.162 179.160 177.584 -0.977 0.000 1.186 56 A CA 2.299 53.928 52.037 -0.680 0.000 0.624 56 A CB -0.632 18.088 19.000 -0.467 0.000 0.822 56 A HN 0.507 nan 8.150 nan 0.000 0.444 57 Q N -0.246 119.211 119.800 -0.573 0.000 2.181 57 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 57 Q C 2.000 177.799 176.000 -0.334 0.000 0.980 57 Q CA 2.002 57.609 55.803 -0.328 0.000 0.862 57 Q CB -0.651 27.977 28.738 -0.183 0.000 0.905 57 Q HN 0.594 nan 8.270 nan 0.000 0.429 58 A N -0.916 121.639 122.820 -0.443 0.000 1.930 58 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 58 A C 2.201 179.641 177.584 -0.240 0.000 1.175 58 A CA 1.514 53.368 52.037 -0.305 0.000 0.627 58 A CB -0.585 18.217 19.000 -0.330 0.000 0.815 58 A HN 0.255 nan 8.150 nan 0.000 0.443 59 V N -1.144 118.567 119.914 -0.337 0.000 2.358 59 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 59 V C 2.385 178.410 176.094 -0.115 0.000 1.047 59 V CA 1.696 63.878 62.300 -0.195 0.000 1.035 59 V CB -1.169 30.443 31.823 -0.351 0.000 0.658 59 V HN 0.628 nan 8.190 nan 0.000 0.452 60 Y N 0.989 121.189 120.300 -0.166 0.000 2.224 60 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 60 Y C 2.497 178.301 175.900 -0.158 0.000 1.146 60 Y CA 0.911 58.900 58.100 -0.185 0.000 1.182 60 Y CB -1.178 37.174 38.460 -0.179 0.000 0.983 60 Y HN 0.313 nan 8.280 nan 0.000 0.524 61 N N 0.230 118.920 118.700 -0.017 0.000 2.188 61 N HA -0.133 4.606 4.740 -0.000 0.000 0.184 61 N C 1.832 177.261 175.510 -0.134 0.000 1.018 61 N CA 1.310 54.322 53.050 -0.064 0.000 0.858 61 N CB -0.261 38.182 38.487 -0.074 0.000 0.989 61 N HN 0.281 nan 8.380 nan 0.000 0.426 62 K N -0.496 119.761 120.400 -0.238 0.000 2.167 62 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 62 K C -0.493 175.684 176.600 -0.705 0.000 1.052 62 K CA 0.842 56.821 56.287 -0.513 0.000 0.956 62 K CB 0.139 32.206 32.500 -0.723 0.000 0.735 62 K HN 0.018 nan 8.250 nan 0.000 0.451 63 F N 0.394 120.296 119.950 -0.079 0.000 2.622 63 F HA 0.349 4.876 4.527 -0.000 0.000 0.338 63 F C -2.131 173.467 175.800 -0.336 0.000 1.334 63 F CA -2.556 55.328 58.000 -0.193 0.000 1.179 63 F CB 1.598 40.384 39.000 -0.358 0.000 1.471 63 F HN -0.057 nan 8.300 nan 0.000 0.576 64 P HA -0.248 nan 4.420 nan 0.000 0.217 64 P C 1.664 178.915 177.300 -0.081 0.000 1.148 64 P CA 1.624 64.698 63.100 -0.043 0.000 0.828 64 P CB -0.231 31.475 31.700 0.010 0.000 0.783 65 Y N -0.195 120.113 120.300 0.013 0.000 2.315 65 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 65 Y C 2.014 177.819 175.900 -0.160 0.000 1.154 65 Y CA 1.556 59.616 58.100 -0.066 0.000 1.229 65 Y CB -2.591 35.853 38.460 -0.026 0.000 0.980 65 Y HN -0.017 nan 8.280 nan 0.000 0.540 66 T N -2.490 111.673 114.554 -0.652 0.000 2.946 66 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 66 T C 1.377 175.889 174.700 -0.314 0.000 1.104 66 T CA 1.482 63.287 62.100 -0.492 0.000 1.114 66 T CB -1.006 67.405 68.868 -0.761 0.000 0.867 66 T HN 0.665 nan 8.240 nan 0.000 0.513 67 T N -2.296 112.076 114.554 -0.303 0.000 3.023 67 T HA 0.297 4.646 4.350 -0.000 0.000 0.253 67 T C 1.740 176.320 174.700 -0.201 0.000 1.038 67 T CA -0.299 61.616 62.100 -0.309 0.000 0.962 67 T CB 0.141 68.773 68.868 -0.394 0.000 1.018 67 T HN 0.440 nan 8.240 nan 0.000 0.521 68 Q N 0.025 119.727 119.800 -0.162 0.000 2.481 68 Q HA 0.424 4.763 4.340 -0.000 0.000 0.219 68 Q C 0.593 176.513 176.000 -0.135 0.000 0.920 68 Q CA -0.072 55.661 55.803 -0.117 0.000 0.915 68 Q CB 0.170 28.864 28.738 -0.072 0.000 1.057 68 Q HN 0.409 nan 8.270 nan 0.000 0.581 69 M N 1.636 121.101 119.600 -0.225 0.000 2.252 69 M HA -0.054 4.426 4.480 -0.000 0.000 0.321 69 M C -0.173 176.000 176.300 -0.212 0.000 1.070 69 M CA 0.512 55.607 55.300 -0.340 0.000 1.143 69 M CB 0.551 32.664 32.600 -0.811 0.000 1.498 69 M HN 0.008 nan 8.290 nan 0.000 0.445 70 Q N 1.611 121.374 119.800 -0.061 0.000 2.230 70 Q HA 0.734 5.074 4.340 -0.000 0.000 0.248 70 Q C -0.209 175.977 176.000 0.310 0.000 0.915 70 Q CA -0.128 55.733 55.803 0.097 0.000 0.900 70 Q CB 1.802 30.578 28.738 0.063 0.000 1.229 70 Q HN 0.919 nan 8.270 nan 0.000 0.439 71 G N 1.951 110.932 108.800 0.302 0.000 2.307 71 G HA2 0.038 3.997 3.960 -0.000 0.000 0.348 71 G HA3 0.038 3.997 3.960 -0.000 0.000 0.348 71 G C -2.476 172.537 174.900 0.188 0.000 1.603 71 G CA -0.720 44.555 45.100 0.292 0.000 0.961 71 G HN 0.355 nan 8.290 nan 0.000 0.686 72 P HA -0.031 nan 4.420 nan 0.000 0.226 72 P C 1.232 178.563 177.300 0.052 0.000 1.153 72 P CA 1.093 64.243 63.100 0.083 0.000 0.777 72 P CB 0.075 31.831 31.700 0.094 0.000 0.794 73 N N -1.229 117.448 118.700 -0.038 0.000 2.467 73 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 73 N C 0.230 175.637 175.510 -0.172 0.000 1.106 73 N CA 0.262 53.260 53.050 -0.086 0.000 0.892 73 N CB -0.735 37.666 38.487 -0.142 0.000 0.969 73 N HN 0.157 nan 8.380 nan 0.000 0.454 74 Y N 0.302 120.658 120.300 0.094 0.000 2.519 74 Y HA 0.615 5.164 4.550 -0.000 0.000 0.324 74 Y C 0.743 176.583 175.900 -0.100 0.000 1.214 74 Y CA -1.395 56.681 58.100 -0.040 0.000 1.260 74 Y CB 1.070 39.525 38.460 -0.009 0.000 1.311 74 Y HN 0.043 nan 8.280 nan 0.000 0.505 75 A N 0.242 123.057 122.820 -0.009 0.000 3.106 75 A HA 0.598 4.918 4.320 -0.000 0.000 0.306 75 A C 0.948 178.415 177.584 -0.196 0.000 1.192 75 A CA 0.200 52.165 52.037 -0.120 0.000 0.994 75 A CB -1.041 17.858 19.000 -0.169 0.000 1.107 75 A HN 0.769 nan 8.150 nan 0.000 0.585 76 A N 0.163 122.925 122.820 -0.096 0.000 2.218 76 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 76 A C 0.664 178.187 177.584 -0.101 0.000 1.168 76 A CA 0.851 52.816 52.037 -0.121 0.000 0.804 76 A CB -0.086 18.871 19.000 -0.071 0.000 0.834 76 A HN 0.613 nan 8.150 nan 0.000 0.482 77 D N -3.038 117.317 120.400 -0.076 0.000 2.533 77 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 77 D C 0.544 176.805 176.300 -0.064 0.000 1.056 77 D CA -0.667 53.297 54.000 -0.059 0.000 1.054 77 D CB 0.457 41.242 40.800 -0.026 0.000 1.400 77 D HN -0.151 nan 8.370 nan 0.000 0.533 78 Q N -0.207 119.564 119.800 -0.048 0.000 2.124 78 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 78 Q C 2.002 177.985 176.000 -0.028 0.000 0.977 78 Q CA 1.663 57.441 55.803 -0.041 0.000 0.850 78 Q CB -0.091 28.629 28.738 -0.030 0.000 0.901 78 Q HN 0.502 nan 8.270 nan 0.000 0.429 79 R N -0.885 119.604 120.500 -0.019 0.000 2.097 79 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 79 R C 2.073 178.368 176.300 -0.009 0.000 1.135 79 R CA 1.750 57.845 56.100 -0.009 0.000 0.934 79 R CB -0.902 29.399 30.300 0.001 0.000 0.846 79 R HN 0.459 nan 8.270 nan 0.000 0.431 80 G N 1.208 110.002 108.800 -0.010 0.000 2.418 80 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 80 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 80 G C 1.384 176.277 174.900 -0.011 0.000 1.158 80 G CA 0.513 45.609 45.100 -0.006 0.000 0.771 80 G HN 0.297 nan 8.290 nan 0.000 0.545 81 K N 0.479 120.861 120.400 -0.031 0.000 2.057 81 K HA -0.081 4.238 4.320 -0.000 0.000 0.207 81 K C 2.078 178.692 176.600 0.024 0.000 1.049 81 K CA 1.314 57.605 56.287 0.006 0.000 0.931 81 K CB -0.239 32.233 32.500 -0.048 0.000 0.714 81 K HN 0.161 nan 8.250 nan 0.000 0.440 82 D N 1.004 121.401 120.400 -0.005 0.000 2.117 82 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 82 D C 1.890 178.174 176.300 -0.027 0.000 0.987 82 D CA 1.032 55.023 54.000 -0.015 0.000 0.829 82 D CB 0.021 40.810 40.800 -0.019 0.000 0.961 82 D HN 0.051 nan 8.370 nan 0.000 0.460 83 K N 0.434 120.824 120.400 -0.017 0.000 2.032 83 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 83 K C 2.358 178.954 176.600 -0.006 0.000 1.048 83 K CA 0.469 56.744 56.287 -0.020 0.000 0.927 83 K CB -1.032 31.468 32.500 -0.000 0.000 0.712 83 K HN 0.233 nan 8.250 nan 0.000 0.441 84 C N 1.097 120.406 119.300 0.016 0.000 2.413 84 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 84 C C 2.897 177.876 174.990 -0.018 0.000 1.228 84 C CA 1.311 60.338 59.018 0.014 0.000 1.731 84 C CB -0.986 26.761 27.740 0.013 0.000 2.042 84 C HN 0.551 nan 8.230 nan 0.000 0.468 85 A N 0.283 123.085 122.820 -0.031 0.000 1.908 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 85 A C 2.403 179.934 177.584 -0.089 0.000 1.181 85 A CA 1.858 53.862 52.037 -0.056 0.000 0.627 85 A CB -0.812 18.165 19.000 -0.038 0.000 0.818 85 A HN 0.752 nan 8.150 nan 0.000 0.445 86 R N -0.353 120.064 120.500 -0.138 0.000 2.073 86 R HA -0.178 4.161 4.340 -0.000 0.000 0.234 86 R C 1.469 177.484 176.300 -0.473 0.000 1.134 86 R CA 1.981 57.890 56.100 -0.319 0.000 0.952 86 R CB -0.476 29.629 30.300 -0.326 0.000 0.850 86 R HN 0.427 nan 8.270 nan 0.000 0.433 87 D N 0.562 120.843 120.400 -0.198 0.000 2.104 87 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 87 D C 1.936 178.403 176.300 0.279 0.000 0.994 87 D CA 1.350 55.394 54.000 0.073 0.000 0.830 87 D CB -0.206 40.826 40.800 0.387 0.000 0.959 87 D HN 0.310 nan 8.370 nan 0.000 0.452 88 I N 0.661 121.346 120.570 0.193 0.000 2.286 88 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 88 I C 2.478 178.701 176.117 0.175 0.000 1.115 88 I CA 1.287 62.704 61.300 0.194 0.000 1.392 88 I CB -0.353 37.667 38.000 0.033 0.000 1.065 88 I HN 0.031 nan 8.210 nan 0.000 0.418 89 G N -0.001 108.823 108.800 0.040 0.000 2.418 89 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 89 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 89 G C 1.466 176.446 174.900 0.133 0.000 1.158 89 G CA 0.602 45.719 45.100 0.028 0.000 0.771 89 G HN 0.225 nan 8.290 nan 0.000 0.545 90 Y N -0.046 120.302 120.300 0.081 0.000 2.128 90 Y HA -0.078 4.472 4.550 -0.000 0.000 0.284 90 Y C 2.617 178.505 175.900 -0.020 0.000 1.154 90 Y CA 0.320 58.420 58.100 0.000 0.000 1.149 90 Y CB -1.179 37.268 38.460 -0.023 0.000 0.976 90 Y HN 0.275 nan 8.280 nan 0.000 0.505 91 Y N -0.915 119.499 120.300 0.189 0.000 2.165 91 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 91 Y C 2.485 178.431 175.900 0.077 0.000 1.155 91 Y CA 1.489 59.665 58.100 0.126 0.000 1.164 91 Y CB -0.760 37.789 38.460 0.149 0.000 0.978 91 Y HN 0.095 nan 8.280 nan 0.000 0.513 92 L N 0.262 121.619 121.223 0.224 0.000 2.093 92 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 92 L C 2.484 179.354 176.870 0.001 0.000 1.085 92 L CA 1.616 56.528 54.840 0.121 0.000 0.755 92 L CB -0.530 41.594 42.059 0.108 0.000 0.904 92 L HN 0.073 nan 8.230 nan 0.000 0.435 93 R N -1.319 119.143 120.500 -0.064 0.000 2.075 93 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 93 R C 2.101 178.056 176.300 -0.574 0.000 1.126 93 R CA 1.608 57.525 56.100 -0.306 0.000 0.963 93 R CB -0.138 29.996 30.300 -0.277 0.000 0.858 93 R HN 0.259 nan 8.270 nan 0.000 0.435 94 M N 0.104 119.515 119.600 -0.316 0.000 2.117 94 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 94 M C 2.259 178.495 176.300 -0.107 0.000 1.065 94 M CA 1.210 56.399 55.300 -0.185 0.000 1.114 94 M CB -0.685 31.880 32.600 -0.058 0.000 1.361 94 M HN 0.086 nan 8.290 nan 0.000 0.408 95 V N 0.678 120.561 119.914 -0.051 0.000 2.343 95 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 95 V C 2.623 178.699 176.094 -0.031 0.000 1.051 95 V CA 2.296 64.597 62.300 0.001 0.000 1.036 95 V CB -1.421 30.466 31.823 0.108 0.000 0.654 95 V HN 0.630 nan 8.190 nan 0.000 0.451 96 T N -2.714 111.809 114.554 -0.052 0.000 2.867 96 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 96 T C 1.865 176.614 174.700 0.082 0.000 1.057 96 T CA 1.369 63.469 62.100 -0.001 0.000 1.136 96 T CB -0.474 68.382 68.868 -0.020 0.000 0.874 96 T HN 0.386 nan 8.240 nan 0.000 0.466 97 Y N 1.098 121.373 120.300 -0.042 0.000 2.200 97 Y HA 0.058 4.608 4.550 -0.000 0.000 0.290 97 Y C 3.170 178.975 175.900 -0.157 0.000 1.137 97 Y CA -0.865 57.199 58.100 -0.061 0.000 1.163 97 Y CB -1.341 37.105 38.460 -0.023 0.000 0.988 97 Y HN 0.345 nan 8.280 nan 0.000 0.518 98 C N -0.290 118.935 119.300 -0.126 0.000 2.429 98 C HA -0.151 4.308 4.460 -0.000 0.000 0.277 98 C C 2.894 177.635 174.990 -0.414 0.000 1.262 98 C CA 0.658 59.366 59.018 -0.517 0.000 1.733 98 C CB -1.445 25.596 27.740 -1.165 0.000 2.010 98 C HN 0.456 nan 8.230 nan 0.000 0.483 99 L N 0.335 121.463 121.223 -0.159 0.000 2.093 99 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 99 L C 2.485 179.388 176.870 0.055 0.000 1.085 99 L CA 1.105 56.000 54.840 0.091 0.000 0.755 99 L CB -0.512 41.624 42.059 0.129 0.000 0.904 99 L HN 0.281 nan 8.230 nan 0.000 0.435 100 I N 0.061 120.655 120.570 0.039 0.000 2.353 100 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 100 I C 2.645 178.764 176.117 0.003 0.000 1.119 100 I CA 1.516 62.841 61.300 0.042 0.000 1.417 100 I CB -1.328 36.713 38.000 0.068 0.000 1.078 100 I HN 0.172 nan 8.210 nan 0.000 0.421 101 A N -0.094 122.704 122.820 -0.036 0.000 2.072 101 A HA 0.279 4.599 4.320 -0.000 0.000 0.216 101 A C 1.929 179.472 177.584 -0.069 0.000 1.156 101 A CA 1.018 53.014 52.037 -0.069 0.000 0.701 101 A CB -0.558 18.379 19.000 -0.106 0.000 0.816 101 A HN 0.539 nan 8.150 nan 0.000 0.458 102 G N -2.377 106.401 108.800 -0.037 0.000 2.147 102 G HA2 0.210 4.170 3.960 -0.000 0.000 0.244 102 G HA3 0.210 4.170 3.960 -0.000 0.000 0.244 102 G C 0.572 175.487 174.900 0.025 0.000 1.005 102 G CA 0.409 45.520 45.100 0.019 0.000 0.713 102 G HN 1.826 nan 8.290 nan 0.000 0.515 103 G N -2.423 106.340 108.800 -0.062 0.000 2.623 103 G HA2 0.696 4.656 3.960 -0.000 0.000 0.290 103 G HA3 0.696 4.656 3.960 -0.000 0.000 0.290 103 G C 0.604 175.344 174.900 -0.267 0.000 1.437 103 G CA 0.796 45.846 45.100 -0.084 0.000 0.798 103 G HN 1.209 nan 8.290 nan 0.000 0.488 104 T N -1.958 112.444 114.554 -0.254 0.000 3.118 104 T HA 0.157 4.507 4.350 -0.000 0.000 0.260 104 T C 2.368 176.926 174.700 -0.237 0.000 1.139 104 T CA 1.615 63.497 62.100 -0.363 0.000 1.085 104 T CB -0.130 68.342 68.868 -0.660 0.000 0.934 104 T HN 1.174 nan 8.240 nan 0.000 0.518 105 G N 3.218 111.895 108.800 -0.205 0.000 2.681 105 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 105 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 105 G C -0.403 174.331 174.900 -0.277 0.000 1.210 105 G CA 1.224 46.204 45.100 -0.201 0.000 0.783 105 G HN 0.477 nan 8.290 nan 0.000 0.609 106 P HA -0.172 nan 4.420 nan 0.000 0.216 106 P C 2.031 179.146 177.300 -0.309 0.000 1.154 106 P CA 1.653 64.521 63.100 -0.387 0.000 0.865 106 P CB -0.197 31.454 31.700 -0.081 0.000 0.789 107 M N -0.907 118.611 119.600 -0.137 0.000 2.156 107 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 107 M C 1.353 177.628 176.300 -0.042 0.000 1.067 107 M CA 1.807 57.080 55.300 -0.046 0.000 1.131 107 M CB -0.391 32.222 32.600 0.021 0.000 1.368 107 M HN -0.212 nan 8.290 nan 0.000 0.416 108 D N 0.330 120.707 120.400 -0.038 0.000 2.123 108 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 108 D C 1.765 178.018 176.300 -0.078 0.000 0.992 108 D CA 1.651 55.649 54.000 -0.003 0.000 0.833 108 D CB -0.251 40.551 40.800 0.004 0.000 0.954 108 D HN 0.551 nan 8.370 nan 0.000 0.455 109 E N -0.890 119.187 120.200 -0.205 0.000 2.076 109 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 109 E C 1.413 177.951 176.600 -0.104 0.000 0.979 109 E CA 0.763 57.020 56.400 -0.238 0.000 0.807 109 E CB 0.034 29.460 29.700 -0.457 0.000 0.761 109 E HN 0.240 nan 8.360 nan 0.000 0.454 110 Y N -0.699 119.570 120.300 -0.051 0.000 2.510 110 Y HA 0.242 4.792 4.550 -0.000 0.000 0.273 110 Y C 1.668 177.497 175.900 -0.119 0.000 1.119 110 Y CA 0.152 58.205 58.100 -0.079 0.000 1.286 110 Y CB 0.128 38.550 38.460 -0.064 0.000 1.061 110 Y HN 0.123 nan 8.280 nan 0.000 0.542 111 L N -1.867 119.361 121.223 0.010 0.000 2.664 111 L HA 0.202 4.542 4.340 -0.000 0.000 0.198 111 L C 1.789 178.607 176.870 -0.087 0.000 1.057 111 L CA 0.449 55.231 54.840 -0.096 0.000 0.871 111 L CB -0.174 41.758 42.059 -0.211 0.000 1.364 111 L HN -0.116 nan 8.230 nan 0.000 0.483 112 I N 1.454 121.992 120.570 -0.053 0.000 2.142 112 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 112 I C 1.292 177.394 176.117 -0.024 0.000 1.078 112 I CA 0.768 62.049 61.300 -0.032 0.000 1.343 112 I CB -0.443 37.559 38.000 0.002 0.000 1.046 112 I HN 0.262 nan 8.210 nan 0.000 0.405 113 A N 1.177 123.987 122.820 -0.016 0.000 2.505 113 A HA 0.364 4.683 4.320 -0.000 0.000 0.271 113 A C 1.216 178.795 177.584 -0.008 0.000 1.112 113 A CA 0.791 52.821 52.037 -0.011 0.000 0.781 113 A CB -0.754 18.241 19.000 -0.009 0.000 1.059 113 A HN 0.785 nan 8.150 nan 0.000 0.508 114 G N 2.075 110.871 108.800 -0.006 0.000 2.195 114 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 114 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 114 G C 0.893 175.795 174.900 0.004 0.000 0.990 114 G CA 0.473 45.574 45.100 0.002 0.000 0.639 114 G HN 1.034 nan 8.290 nan 0.000 0.514 115 I N 1.750 122.314 120.570 -0.010 0.000 2.264 115 I HA -0.013 4.157 4.170 -0.000 0.000 0.248 115 I C 2.212 178.328 176.117 -0.002 0.000 1.111 115 I CA 2.484 63.775 61.300 -0.014 0.000 1.382 115 I CB -0.105 37.875 38.000 -0.032 0.000 1.060 115 I HN 0.257 nan 8.210 nan 0.000 0.418 116 D N 0.473 120.870 120.400 -0.005 0.000 2.092 116 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 116 D C 2.084 178.387 176.300 0.004 0.000 0.994 116 D CA 1.578 55.574 54.000 -0.006 0.000 0.828 116 D CB -0.334 40.459 40.800 -0.012 0.000 0.963 116 D HN 0.399 nan 8.370 nan 0.000 0.450 117 E N 0.343 120.549 120.200 0.010 0.000 2.160 117 E HA -0.091 4.258 4.350 -0.000 0.000 0.195 117 E C 2.258 178.886 176.600 0.047 0.000 0.991 117 E CA 0.356 56.764 56.400 0.014 0.000 0.810 117 E CB -0.149 29.559 29.700 0.013 0.000 0.742 117 E HN 0.362 nan 8.360 nan 0.000 0.466 118 I N 0.854 121.477 120.570 0.089 0.000 2.286 118 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 118 I C 1.599 177.852 176.117 0.227 0.000 1.104 118 I CA 0.741 62.165 61.300 0.208 0.000 1.397 118 I CB -0.141 37.953 38.000 0.157 0.000 1.072 118 I HN 0.114 nan 8.210 nan 0.000 0.417 119 N N 0.472 119.234 118.700 0.104 0.000 2.270 119 N HA -0.144 4.595 4.740 -0.000 0.000 0.181 119 N C 1.852 177.385 175.510 0.039 0.000 1.016 119 N CA 0.801 53.896 53.050 0.074 0.000 0.870 119 N CB -0.321 38.170 38.487 0.007 0.000 0.979 119 N HN 0.297 nan 8.380 nan 0.000 0.431 120 R N 0.665 121.173 120.500 0.013 0.000 2.057 120 R HA -0.009 4.330 4.340 -0.000 0.000 0.229 120 R C 1.510 177.782 176.300 -0.046 0.000 1.136 120 R CA 1.404 57.489 56.100 -0.024 0.000 0.952 120 R CB -0.418 29.864 30.300 -0.030 0.000 0.848 120 R HN 0.108 nan 8.270 nan 0.000 0.430 121 T N 0.533 115.044 114.554 -0.072 0.000 2.746 121 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 121 T C 1.195 175.682 174.700 -0.355 0.000 1.039 121 T CA 1.465 63.422 62.100 -0.238 0.000 1.142 121 T CB -0.218 68.444 68.868 -0.344 0.000 0.866 121 T HN 0.189 nan 8.240 nan 0.000 0.444 122 F N 0.747 120.696 119.950 -0.001 0.000 2.732 122 F HA 0.335 4.862 4.527 -0.000 0.000 0.303 122 F C 0.983 176.777 175.800 -0.010 0.000 1.110 122 F CA -0.375 57.629 58.000 0.007 0.000 1.355 122 F CB -0.328 38.692 39.000 0.034 0.000 1.081 122 F HN 0.088 nan 8.300 nan 0.000 0.565 123 E N 1.154 121.395 120.200 0.069 0.000 2.320 123 E HA -0.209 4.141 4.350 -0.000 0.000 0.234 123 E C -0.910 175.671 176.600 -0.032 0.000 1.183 123 E CA -0.029 56.370 56.400 -0.002 0.000 0.713 123 E CB -1.230 28.460 29.700 -0.017 0.000 1.226 123 E HN 0.333 nan 8.360 nan 0.000 0.382 124 L N 0.337 121.547 121.223 -0.021 0.000 2.317 124 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 124 L C 0.584 177.178 176.870 -0.460 0.000 1.024 124 L CA -0.708 54.060 54.840 -0.120 0.000 0.810 124 L CB 1.853 44.054 42.059 0.237 0.000 1.240 124 L HN -0.020 nan 8.230 nan 0.000 0.427 125 S N 2.708 117.620 115.700 -1.313 0.000 2.523 125 S HA 0.297 4.767 4.470 -0.000 0.000 0.275 125 S C -1.625 172.638 174.600 -0.562 0.000 1.281 125 S CA -1.322 56.220 58.200 -1.097 0.000 1.050 125 S CB 1.163 63.324 63.200 -1.732 0.000 0.937 125 S HN 0.379 nan 8.310 nan 0.000 0.492 126 P HA -0.030 nan 4.420 nan 0.000 0.218 126 P C 1.308 178.605 177.300 -0.005 0.000 1.149 126 P CA 0.824 63.917 63.100 -0.011 0.000 0.817 126 P CB 0.051 31.729 31.700 -0.036 0.000 0.785 127 S N -1.379 114.223 115.700 -0.163 0.000 2.400 127 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 127 S C 1.510 176.102 174.600 -0.013 0.000 1.025 127 S CA 1.009 59.159 58.200 -0.083 0.000 0.993 127 S CB -1.002 62.111 63.200 -0.145 0.000 0.808 127 S HN 0.234 nan 8.310 nan 0.000 0.478 128 W N 0.849 121.969 121.300 -0.300 0.000 2.381 128 W HA 0.027 4.686 4.660 -0.000 0.000 0.301 128 W C 1.908 178.226 176.519 -0.335 0.000 1.205 128 W CA 0.101 57.201 57.345 -0.408 0.000 1.285 128 W CB -1.517 27.592 29.460 -0.585 0.000 1.133 128 W HN 0.409 nan 8.180 nan 0.000 0.521 129 Y N -0.298 120.046 120.300 0.073 0.000 2.373 129 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 129 Y C 2.436 178.267 175.900 -0.115 0.000 1.129 129 Y CA 0.910 58.933 58.100 -0.128 0.000 1.226 129 Y CB -0.988 37.300 38.460 -0.287 0.000 1.000 129 Y HN -0.169 nan 8.280 nan 0.000 0.549 130 I N -0.216 120.423 120.570 0.115 0.000 2.315 130 I HA -0.232 3.937 4.170 -0.000 0.000 0.248 130 I C 2.376 178.559 176.117 0.110 0.000 1.117 130 I CA 1.466 62.825 61.300 0.099 0.000 1.404 130 I CB -0.095 37.969 38.000 0.107 0.000 1.071 130 I HN 0.160 nan 8.210 nan 0.000 0.419 131 E N 1.508 121.800 120.200 0.154 0.000 2.072 131 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 131 E C 2.112 178.767 176.600 0.092 0.000 0.982 131 E CA 1.542 58.032 56.400 0.150 0.000 0.803 131 E CB -0.128 29.724 29.700 0.254 0.000 0.755 131 E HN 0.377 nan 8.360 nan 0.000 0.453 132 A N 0.503 123.343 122.820 0.034 0.000 1.933 132 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 132 A C 2.271 179.904 177.584 0.082 0.000 1.175 132 A CA 1.395 53.430 52.037 -0.004 0.000 0.628 132 A CB -0.681 18.260 19.000 -0.099 0.000 0.814 132 A HN 0.347 nan 8.150 nan 0.000 0.444 133 L N -0.820 120.440 121.223 0.062 0.000 2.109 133 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 133 L C 2.504 179.442 176.870 0.113 0.000 1.086 133 L CA 1.339 56.236 54.840 0.095 0.000 0.760 133 L CB -0.395 41.714 42.059 0.082 0.000 0.910 133 L HN 0.322 nan 8.230 nan 0.000 0.437 134 K N -0.652 119.809 120.400 0.102 0.000 2.147 134 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 134 K C 2.115 178.753 176.600 0.063 0.000 1.049 134 K CA 1.525 57.859 56.287 0.077 0.000 0.936 134 K CB -0.254 32.290 32.500 0.073 0.000 0.722 134 K HN 0.237 nan 8.250 nan 0.000 0.446 135 Y N 1.674 121.967 120.300 -0.011 0.000 2.163 135 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 135 Y C 1.897 177.782 175.900 -0.025 0.000 1.136 135 Y CA 1.242 59.324 58.100 -0.030 0.000 1.147 135 Y CB -0.166 38.268 38.460 -0.043 0.000 0.987 135 Y HN -0.098 nan 8.280 nan 0.000 0.509 136 I N 0.330 120.968 120.570 0.114 0.000 2.286 136 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 136 I C 2.366 178.465 176.117 -0.030 0.000 1.115 136 I CA 1.524 62.864 61.300 0.067 0.000 1.392 136 I CB -0.382 37.729 38.000 0.185 0.000 1.065 136 I HN 0.193 nan 8.210 nan 0.000 0.418 137 K N 0.720 121.110 120.400 -0.017 0.000 2.057 137 K HA -0.118 4.201 4.320 -0.000 0.000 0.207 137 K C 2.083 178.457 176.600 -0.376 0.000 1.049 137 K CA 1.536 57.787 56.287 -0.061 0.000 0.931 137 K CB -0.167 32.340 32.500 0.012 0.000 0.714 137 K HN 0.312 nan 8.250 nan 0.000 0.440 138 A N 0.745 123.370 122.820 -0.326 0.000 2.169 138 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 138 A C 1.123 178.438 177.584 -0.447 0.000 1.153 138 A CA 0.758 52.583 52.037 -0.354 0.000 0.756 138 A CB 0.043 18.891 19.000 -0.254 0.000 0.813 138 A HN 0.256 nan 8.150 nan 0.000 0.471 139 N N -0.871 117.506 118.700 -0.538 0.000 2.170 139 N HA 0.014 4.754 4.740 -0.000 0.000 0.222 139 N C 0.671 176.038 175.510 -0.238 0.000 1.218 139 N CA 0.481 53.269 53.050 -0.436 0.000 0.889 139 N CB 0.181 38.276 38.487 -0.655 0.000 1.083 139 N HN 0.792 nan 8.380 nan 0.000 0.520 140 H N -0.141 118.870 119.070 -0.098 0.000 2.524 140 H HA 0.194 4.749 4.556 -0.000 0.000 0.282 140 H C 1.447 176.760 175.328 -0.025 0.000 1.016 140 H CA 0.861 56.887 56.048 -0.037 0.000 1.270 140 H CB -0.534 29.224 29.762 -0.007 0.000 1.394 140 H HN 0.089 nan 8.280 nan 0.000 0.568 141 G N 0.502 109.363 108.800 0.102 0.000 2.258 141 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.274 141 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.274 141 G C -0.054 174.958 174.900 0.188 0.000 1.021 141 G CA 0.571 45.735 45.100 0.106 0.000 0.798 141 G HN 0.469 nan 8.290 nan 0.000 0.507 142 L N 0.048 121.499 121.223 0.380 0.000 2.439 142 L HA 0.740 5.080 4.340 -0.000 0.000 0.259 142 L C 0.954 177.895 176.870 0.119 0.000 1.129 142 L CA -0.046 54.879 54.840 0.141 0.000 0.803 142 L CB 1.645 43.659 42.059 -0.075 0.000 1.161 142 L HN 0.457 nan 8.230 nan 0.000 0.462 143 S N -0.349 115.384 115.700 0.055 0.000 2.627 143 S HA 0.874 5.344 4.470 -0.000 0.000 0.283 143 S C -0.086 174.528 174.600 0.024 0.000 1.127 143 S CA -0.037 58.190 58.200 0.044 0.000 0.863 143 S CB 1.777 64.997 63.200 0.033 0.000 1.121 143 S HN 1.232 nan 8.310 nan 0.000 0.479 144 G N 2.060 110.872 108.800 0.020 0.000 2.552 144 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 144 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 144 G C 0.113 175.015 174.900 0.004 0.000 1.234 144 G CA 0.692 45.799 45.100 0.010 0.000 0.944 144 G HN 0.778 nan 8.290 nan 0.000 0.568 145 D N 0.580 120.979 120.400 -0.001 0.000 2.178 145 D HA 0.131 4.771 4.640 -0.000 0.000 0.202 145 D C 2.768 179.057 176.300 -0.019 0.000 0.974 145 D CA 2.102 56.096 54.000 -0.010 0.000 0.841 145 D CB -0.733 40.065 40.800 -0.004 0.000 0.953 145 D HN 0.836 nan 8.370 nan 0.000 0.478 146 A N 0.998 123.809 122.820 -0.016 0.000 1.908 146 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 146 A C 2.303 179.843 177.584 -0.073 0.000 1.181 146 A CA 2.290 54.308 52.037 -0.032 0.000 0.627 146 A CB -0.680 18.305 19.000 -0.025 0.000 0.818 146 A HN 0.249 nan 8.150 nan 0.000 0.445 147 A N -0.670 122.118 122.820 -0.053 0.000 1.872 147 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 147 A C 2.222 179.791 177.584 -0.025 0.000 1.187 147 A CA 1.623 53.632 52.037 -0.046 0.000 0.614 147 A CB -0.935 18.118 19.000 0.087 0.000 0.826 147 A HN 0.397 nan 8.150 nan 0.000 0.442 148 V N 0.133 120.035 119.914 -0.020 0.000 2.287 148 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 148 V C 2.523 178.563 176.094 -0.090 0.000 1.053 148 V CA 2.364 64.644 62.300 -0.034 0.000 1.027 148 V CB -0.733 31.071 31.823 -0.032 0.000 0.646 148 V HN 0.703 nan 8.190 nan 0.000 0.447 149 E N -0.153 119.978 120.200 -0.114 0.000 2.107 149 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 149 E C 2.293 178.734 176.600 -0.265 0.000 0.982 149 E CA 1.120 57.390 56.400 -0.217 0.000 0.809 149 E CB -0.135 29.489 29.700 -0.127 0.000 0.756 149 E HN 0.568 nan 8.360 nan 0.000 0.459 150 A N 1.378 124.131 122.820 -0.112 0.000 1.902 150 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 150 A C 1.855 179.439 177.584 0.000 0.000 1.181 150 A CA 1.498 53.514 52.037 -0.035 0.000 0.623 150 A CB -0.500 18.392 19.000 -0.179 0.000 0.818 150 A HN 0.212 nan 8.150 nan 0.000 0.443 151 N N 0.371 119.069 118.700 -0.004 0.000 2.309 151 N HA -0.121 4.618 4.740 -0.000 0.000 0.182 151 N C 2.008 177.526 175.510 0.014 0.000 1.018 151 N CA 1.601 54.691 53.050 0.066 0.000 0.876 151 N CB -0.406 38.133 38.487 0.086 0.000 0.972 151 N HN 0.647 nan 8.380 nan 0.000 0.434 152 S N -0.405 115.225 115.700 -0.116 0.000 2.402 152 S HA -0.098 4.371 4.470 -0.000 0.000 0.229 152 S C 1.722 176.269 174.600 -0.088 0.000 1.021 152 S CA 0.627 58.731 58.200 -0.160 0.000 0.974 152 S CB -0.449 62.554 63.200 -0.329 0.000 0.800 152 S HN 0.248 nan 8.310 nan 0.000 0.484 153 Y N 1.593 121.942 120.300 0.082 0.000 2.337 153 Y HA 0.339 4.889 4.550 -0.000 0.000 0.293 153 Y C 2.188 178.203 175.900 0.191 0.000 1.123 153 Y CA -0.162 58.006 58.100 0.113 0.000 1.201 153 Y CB -0.632 37.863 38.460 0.059 0.000 1.011 153 Y HN 0.222 nan 8.280 nan 0.000 0.545 154 L N -0.474 120.920 121.223 0.285 0.000 2.056 154 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 154 L C 1.918 178.915 176.870 0.212 0.000 1.078 154 L CA 1.376 56.362 54.840 0.243 0.000 0.749 154 L CB -0.416 41.761 42.059 0.197 0.000 0.901 154 L HN 0.072 nan 8.230 nan 0.000 0.433 155 D N -1.012 119.493 120.400 0.175 0.000 2.178 155 D HA -0.220 4.420 4.640 -0.000 0.000 0.202 155 D C 1.877 178.282 176.300 0.175 0.000 0.974 155 D CA 1.064 55.149 54.000 0.142 0.000 0.841 155 D CB -0.107 40.754 40.800 0.101 0.000 0.953 155 D HN 0.297 nan 8.370 nan 0.000 0.478 156 Y N 1.688 122.051 120.300 0.106 0.000 2.145 156 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 156 Y C 2.254 178.226 175.900 0.121 0.000 1.145 156 Y CA 1.853 60.020 58.100 0.112 0.000 1.148 156 Y CB -0.385 38.170 38.460 0.158 0.000 0.981 156 Y HN -0.050 nan 8.280 nan 0.000 0.507 157 A N 0.509 123.462 122.820 0.222 0.000 1.908 157 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 157 A C 2.317 179.950 177.584 0.083 0.000 1.181 157 A CA 2.043 54.175 52.037 0.159 0.000 0.627 157 A CB -1.196 17.998 19.000 0.324 0.000 0.818 157 A HN 0.598 nan 8.150 nan 0.000 0.445 158 I N 0.033 120.660 120.570 0.094 0.000 2.226 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 158 I C 2.123 178.249 176.117 0.015 0.000 1.100 158 I CA 1.237 62.576 61.300 0.065 0.000 1.374 158 I CB -0.432 37.613 38.000 0.076 0.000 1.057 158 I HN 0.393 nan 8.210 nan 0.000 0.413 159 N N 0.857 119.543 118.700 -0.024 0.000 2.309 159 N HA -0.080 4.659 4.740 -0.000 0.000 0.182 159 N C 1.807 177.253 175.510 -0.106 0.000 1.018 159 N CA 1.290 54.305 53.050 -0.058 0.000 0.876 159 N CB 0.030 38.479 38.487 -0.064 0.000 0.972 159 N HN 0.328 nan 8.380 nan 0.000 0.434 160 A N 0.479 123.200 122.820 -0.165 0.000 2.119 160 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 160 A C 1.923 179.469 177.584 -0.062 0.000 1.152 160 A CA 0.561 52.502 52.037 -0.159 0.000 0.708 160 A CB -0.118 18.749 19.000 -0.221 0.000 0.805 160 A HN 0.175 nan 8.150 nan 0.000 0.460 161 L N -0.040 121.169 121.223 -0.022 0.000 2.640 161 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 161 L C 0.587 177.455 176.870 -0.002 0.000 1.123 161 L CA 0.207 55.049 54.840 0.003 0.000 0.900 161 L CB 0.126 42.211 42.059 0.042 0.000 1.146 161 L HN 0.441 nan 8.230 nan 0.000 0.484 162 S N 0.000 115.695 115.700 -0.009 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 162 S CB 0.000 63.207 63.200 0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517