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 3h3i_1_A DATA FIRST_RESID 29 DATA SEQUENCE AVEKXAGDWW VTVNAFIDGK EVEDPFGAGH LQXSTYNTAS NSETEXWLDD DATA SEQUENCE LGNFWEYKLK VNVNYAARTF STTGFVDNVT YESKVKITDG KVLEKAATTP DATA SEQUENCE SGXPADSIVY XVQFDDDEDG LTYKVSGFRR TGFPADDF 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.335 177.584 -0.414 0.000 1.274 29 A CA 0.000 51.915 52.037 -0.204 0.000 0.836 29 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 30 V N 1.531 121.265 119.914 -0.299 0.000 2.854 30 V HA 0.519 4.639 4.120 0.000 0.000 0.366 30 V C 1.510 177.592 176.094 -0.021 0.000 1.322 30 V CA 1.821 63.922 62.300 -0.332 0.000 1.243 30 V CB -0.068 31.702 31.823 -0.089 0.000 1.337 30 V HN 0.800 nan 8.190 nan 0.000 0.585 31 E N 1.096 121.267 120.200 -0.048 0.000 2.068 31 E HA -0.244 4.106 4.350 0.000 0.000 0.207 31 E C 1.473 178.173 176.600 0.166 0.000 1.032 31 E CA 2.213 58.653 56.400 0.067 0.000 0.839 31 E CB -0.685 29.042 29.700 0.045 0.000 0.758 31 E HN 0.917 nan 8.360 nan 0.000 0.457 35 G N 0.365 109.199 108.800 0.056 0.000 2.356 35 G HA2 0.542 4.502 3.960 0.000 0.000 0.294 35 G HA3 0.542 4.502 3.960 0.000 0.000 0.294 35 G C -2.444 172.113 174.900 -0.571 0.000 1.423 35 G CA -0.640 44.204 45.100 -0.426 0.000 0.806 35 G HN 0.633 nan 8.290 nan 0.000 0.527 36 D N 0.098 120.047 120.400 -0.752 0.000 2.256 36 D HA 0.593 5.233 4.640 0.000 0.000 0.240 36 D C -0.885 174.971 176.300 -0.740 0.000 1.062 36 D CA 0.272 53.945 54.000 -0.544 0.000 0.832 36 D CB 1.166 41.747 40.800 -0.365 0.000 1.135 36 D HN 0.352 nan 8.370 nan 0.000 0.484 37 W N 1.443 122.613 121.300 -0.217 0.000 2.781 37 W HA 0.520 5.181 4.660 0.000 0.000 0.345 37 W C -0.696 175.607 176.519 -0.359 0.000 1.085 37 W CA -0.996 56.215 57.345 -0.224 0.000 1.198 37 W CB 1.049 30.460 29.460 -0.081 0.000 1.423 37 W HN 0.247 nan 8.180 nan 0.000 0.532 38 W N 2.927 124.147 121.300 -0.134 0.000 2.361 38 W HA 0.557 5.217 4.660 0.000 0.000 0.314 38 W C -0.353 176.126 176.519 -0.067 0.000 1.041 38 W CA -0.800 56.452 57.345 -0.156 0.000 1.241 38 W CB 1.313 30.575 29.460 -0.330 0.000 1.279 38 W HN 0.193 nan 8.180 nan 0.000 0.436 39 V N 0.666 120.730 119.914 0.250 0.000 3.141 39 V HA 0.892 5.012 4.120 0.000 0.000 0.312 39 V C -0.236 175.842 176.094 -0.026 0.000 1.157 39 V CA -0.971 61.392 62.300 0.105 0.000 1.041 39 V CB 1.509 33.350 31.823 0.031 0.000 1.071 39 V HN 0.422 nan 8.190 nan 0.000 0.441 40 T N -0.875 113.592 114.554 -0.145 0.000 2.924 40 T HA 0.824 5.174 4.350 0.000 0.000 0.291 40 T C -0.818 173.719 174.700 -0.271 0.000 1.045 40 T CA -0.776 61.168 62.100 -0.261 0.000 1.015 40 T CB 1.713 70.378 68.868 -0.339 0.000 1.103 40 T HN 1.039 nan 8.240 nan 0.000 0.496 41 V N 2.771 122.489 119.914 -0.326 0.000 2.376 41 V HA 0.488 4.608 4.120 0.000 0.000 0.287 41 V C -0.655 175.260 176.094 -0.297 0.000 1.015 41 V CA -0.951 61.098 62.300 -0.419 0.000 0.834 41 V CB 1.085 32.393 31.823 -0.859 0.000 1.001 41 V HN 0.853 nan 8.190 nan 0.000 0.428 42 N N 2.477 121.032 118.700 -0.242 0.000 2.485 42 N HA 0.896 5.636 4.740 0.000 0.000 0.280 42 N C -0.284 175.106 175.510 -0.200 0.000 1.205 42 N CA -0.369 52.542 53.050 -0.232 0.000 0.959 42 N CB 2.052 40.367 38.487 -0.287 0.000 1.206 42 N HN 0.856 nan 8.380 nan 0.000 0.545 43 A N -0.015 122.642 122.820 -0.272 0.000 2.539 43 A HA 0.673 4.993 4.320 0.000 0.000 0.296 43 A C -1.606 175.733 177.584 -0.409 0.000 1.073 43 A CA -0.632 51.237 52.037 -0.281 0.000 0.700 43 A CB 0.582 19.469 19.000 -0.188 0.000 1.296 43 A HN 0.477 nan 8.150 nan 0.000 0.405 44 F N 1.524 121.371 119.950 -0.172 0.000 2.368 44 F HA 0.471 4.998 4.527 0.000 0.000 0.362 44 F C 0.070 175.815 175.800 -0.093 0.000 1.137 44 F CA 0.101 58.034 58.000 -0.112 0.000 1.161 44 F CB 0.771 39.703 39.000 -0.112 0.000 1.265 44 F HN 0.262 nan 8.300 nan 0.000 0.530 45 I N 4.021 124.615 120.570 0.040 0.000 2.355 45 I HA 0.207 4.377 4.170 0.000 0.000 0.288 45 I C -0.459 175.689 176.117 0.053 0.000 0.999 45 I CA -0.627 60.701 61.300 0.046 0.000 1.163 45 I CB 1.210 39.236 38.000 0.043 0.000 1.316 45 I HN 0.518 nan 8.210 nan 0.000 0.454 46 D N 5.602 126.035 120.400 0.054 0.000 2.723 46 D HA -0.191 4.449 4.640 0.000 0.000 0.236 46 D C 1.120 177.450 176.300 0.050 0.000 1.138 46 D CA 1.469 55.495 54.000 0.045 0.000 0.676 46 D CB -0.866 39.956 40.800 0.036 0.000 1.069 46 D HN 1.146 nan 8.370 nan 0.000 0.430 47 G N -1.585 107.258 108.800 0.071 0.000 2.284 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.247 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.247 47 G C 0.515 175.492 174.900 0.129 0.000 1.012 47 G CA 1.326 46.474 45.100 0.080 0.000 0.618 47 G HN 1.051 nan 8.290 nan 0.000 0.521 48 K N 0.862 121.320 120.400 0.096 0.000 2.138 48 K HA 0.787 5.107 4.320 0.000 0.000 0.263 48 K C 0.086 176.673 176.600 -0.022 0.000 0.965 48 K CA 0.208 56.532 56.287 0.061 0.000 0.868 48 K CB 1.035 33.546 32.500 0.019 0.000 1.083 48 K HN 0.651 nan 8.250 nan 0.000 0.443 49 E N 1.802 121.921 120.200 -0.136 0.000 2.166 49 E HA 0.276 4.627 4.350 0.000 0.000 0.279 49 E C -0.925 175.502 176.600 -0.288 0.000 1.095 49 E CA -0.341 55.759 56.400 -0.500 0.000 0.888 49 E CB 0.603 29.964 29.700 -0.564 0.000 1.041 49 E HN 0.360 nan 8.360 nan 0.000 0.414 50 V N 5.158 124.912 119.914 -0.267 0.000 2.407 50 V HA 0.100 4.221 4.120 0.000 0.000 0.278 50 V C 0.343 176.346 176.094 -0.151 0.000 1.037 50 V CA -0.482 61.735 62.300 -0.139 0.000 0.900 50 V CB 1.347 33.134 31.823 -0.061 0.000 0.983 50 V HN 0.720 nan 8.190 nan 0.000 0.459 51 E N 4.151 124.288 120.200 -0.104 0.000 2.217 51 E HA 0.055 4.405 4.350 0.000 0.000 0.279 51 E C 0.037 176.598 176.600 -0.066 0.000 1.068 51 E CA -0.291 56.050 56.400 -0.099 0.000 0.882 51 E CB 0.241 29.898 29.700 -0.071 0.000 1.039 51 E HN 0.753 nan 8.360 nan 0.000 0.418 52 D N 5.179 125.524 120.400 -0.091 0.000 2.810 52 D HA -0.155 4.485 4.640 0.000 0.000 0.224 52 D C -1.595 174.734 176.300 0.049 0.000 1.222 52 D CA 0.363 54.331 54.000 -0.053 0.000 0.698 52 D CB 0.116 40.880 40.800 -0.061 0.000 0.961 52 D HN 0.430 nan 8.370 nan 0.000 0.403 53 P HA -0.156 nan 4.420 nan 0.000 0.218 53 P C 1.513 179.074 177.300 0.435 0.000 1.149 53 P CA 0.794 64.031 63.100 0.229 0.000 0.817 53 P CB -0.132 31.727 31.700 0.264 0.000 0.785 54 F N -0.159 119.875 119.950 0.140 0.000 2.661 54 F HA 0.287 4.814 4.527 0.000 0.000 0.298 54 F C 1.973 177.831 175.800 0.097 0.000 1.137 54 F CA 0.369 58.452 58.000 0.138 0.000 1.454 54 F CB -1.509 37.624 39.000 0.223 0.000 1.103 54 F HN 0.083 nan 8.300 nan 0.000 0.577 55 G N 0.116 109.071 108.800 0.258 0.000 2.176 55 G HA2 -0.252 3.709 3.960 0.000 0.000 0.252 55 G HA3 -0.252 3.709 3.960 0.000 0.000 0.252 55 G C 1.358 176.349 174.900 0.152 0.000 1.024 55 G CA 0.471 45.662 45.100 0.153 0.000 0.755 55 G HN 0.599 nan 8.290 nan 0.000 0.507 56 A N -0.617 122.319 122.820 0.193 0.000 2.066 56 A HA 0.517 4.837 4.320 0.000 0.000 0.218 56 A C 2.666 180.320 177.584 0.118 0.000 1.157 56 A CA 1.985 54.138 52.037 0.194 0.000 0.670 56 A CB -0.482 18.691 19.000 0.288 0.000 0.804 56 A HN 2.701 nan 8.150 nan 0.000 0.453 57 G N -1.249 107.574 108.800 0.038 0.000 2.601 57 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 57 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 57 G C -0.369 174.451 174.900 -0.132 0.000 1.294 57 G CA 0.180 45.263 45.100 -0.028 0.000 0.912 57 G HN 0.808 nan 8.290 nan 0.000 0.574 58 H N -0.389 118.611 119.070 -0.117 0.000 2.646 58 H HA 0.640 5.197 4.556 0.000 0.000 0.325 58 H C 0.731 176.204 175.328 0.241 0.000 1.075 58 H CA 0.123 56.079 56.048 -0.153 0.000 1.421 58 H CB 0.738 29.951 29.762 -0.914 0.000 1.461 58 H HN 0.533 nan 8.280 nan 0.000 0.525 59 L N 2.523 123.979 121.223 0.389 0.000 2.354 59 L HA 0.386 4.726 4.340 0.000 0.000 0.264 59 L C 0.036 176.998 176.870 0.155 0.000 1.008 59 L CA -0.969 54.059 54.840 0.313 0.000 0.819 59 L CB 2.044 44.206 42.059 0.173 0.000 1.339 59 L HN 0.558 nan 8.230 nan 0.000 0.420 63 T N 0.583 115.301 114.554 0.273 0.000 2.861 63 T HA 0.881 5.231 4.350 0.000 0.000 0.287 63 T C -1.046 173.733 174.700 0.131 0.000 1.003 63 T CA -0.728 61.395 62.100 0.037 0.000 0.977 63 T CB 1.020 69.916 68.868 0.046 0.000 0.996 63 T HN 0.762 nan 8.240 nan 0.000 0.448 64 Y N -0.349 120.013 120.300 0.104 0.000 2.655 64 Y HA 0.682 5.232 4.550 0.000 0.000 0.336 64 Y C -0.494 175.493 175.900 0.146 0.000 1.154 64 Y CA -1.701 56.455 58.100 0.093 0.000 1.055 64 Y CB 0.365 38.854 38.460 0.049 0.000 1.295 64 Y HN 0.442 nan 8.280 nan 0.000 0.465 65 N N 0.920 119.802 118.700 0.302 0.000 2.371 65 N HA 0.185 4.925 4.740 0.000 0.000 0.243 65 N C 0.081 175.803 175.510 0.354 0.000 1.287 65 N CA 0.443 53.618 53.050 0.209 0.000 0.911 65 N CB 0.768 39.330 38.487 0.124 0.000 1.142 65 N HN 0.885 nan 8.380 nan 0.000 0.451 66 T N -2.956 111.732 114.554 0.223 0.000 2.754 66 T HA 0.406 4.756 4.350 0.000 0.000 0.286 66 T C 1.355 176.196 174.700 0.236 0.000 0.997 66 T CA -0.276 62.005 62.100 0.302 0.000 0.982 66 T CB 0.634 69.549 68.868 0.079 0.000 1.027 66 T HN 0.432 nan 8.240 nan 0.000 0.529 67 A N 0.788 123.751 122.820 0.237 0.000 1.972 67 A HA 0.007 4.327 4.320 0.000 0.000 0.219 67 A C 2.386 180.020 177.584 0.083 0.000 1.169 67 A CA 1.584 53.703 52.037 0.136 0.000 0.635 67 A CB -1.210 17.863 19.000 0.123 0.000 0.810 67 A HN 0.822 nan 8.150 nan 0.000 0.446 68 S N 0.074 115.818 115.700 0.074 0.000 2.603 68 S HA 0.052 4.522 4.470 0.000 0.000 0.220 68 S C 0.276 174.889 174.600 0.021 0.000 0.967 68 S CA 0.348 58.570 58.200 0.037 0.000 0.920 68 S CB -0.441 62.773 63.200 0.024 0.000 0.773 68 S HN 0.741 nan 8.310 nan 0.000 0.529 69 N N 1.482 120.201 118.700 0.032 0.000 2.735 69 N HA -0.158 4.582 4.740 0.000 0.000 0.248 69 N C -0.134 175.365 175.510 -0.018 0.000 1.083 69 N CA 0.785 53.841 53.050 0.010 0.000 0.703 69 N CB -1.953 36.533 38.487 -0.002 0.000 1.005 69 N HN 0.394 nan 8.380 nan 0.000 0.550 70 S N -0.470 115.218 115.700 -0.020 0.000 2.558 70 S HA -0.001 4.469 4.470 0.000 0.000 0.288 70 S C 1.236 175.800 174.600 -0.061 0.000 1.318 70 S CA 0.066 58.240 58.200 -0.042 0.000 1.056 70 S CB 0.700 63.866 63.200 -0.057 0.000 0.853 70 S HN 0.325 nan 8.310 nan 0.000 0.505 71 E N 1.636 121.799 120.200 -0.062 0.000 2.340 71 E HA -0.026 4.325 4.350 0.000 0.000 0.194 71 E C 1.658 178.233 176.600 -0.041 0.000 0.996 71 E CA 1.045 57.400 56.400 -0.075 0.000 0.869 71 E CB 0.108 29.770 29.700 -0.063 0.000 0.835 71 E HN 0.922 nan 8.360 nan 0.000 0.493 72 T N -1.570 112.961 114.554 -0.038 0.000 3.022 72 T HA 0.052 4.402 4.350 0.000 0.000 0.250 72 T C 0.466 175.137 174.700 -0.048 0.000 1.060 72 T CA -0.156 61.928 62.100 -0.027 0.000 1.013 72 T CB 0.092 68.942 68.868 -0.030 0.000 0.982 72 T HN 0.204 nan 8.240 nan 0.000 0.508 76 L N 3.521 124.655 121.223 -0.149 0.000 2.356 76 L HA 0.694 5.034 4.340 0.000 0.000 0.277 76 L C -1.251 175.525 176.870 -0.157 0.000 0.996 76 L CA -0.250 54.448 54.840 -0.236 0.000 0.822 76 L CB 1.198 43.074 42.059 -0.304 0.000 1.256 76 L HN 0.311 nan 8.230 nan 0.000 0.413 77 D N 3.147 123.445 120.400 -0.170 0.000 2.686 77 D HA 0.139 4.780 4.640 0.000 0.000 0.249 77 D C -0.033 176.181 176.300 -0.143 0.000 1.260 77 D CA -0.285 53.640 54.000 -0.125 0.000 0.910 77 D CB 1.705 42.522 40.800 0.028 0.000 1.323 77 D HN 0.706 nan 8.370 nan 0.000 0.561 78 D N 4.238 124.458 120.400 -0.300 0.000 2.363 78 D HA -0.073 4.567 4.640 0.000 0.000 0.226 78 D C 1.174 177.469 176.300 -0.008 0.000 1.020 78 D CA -0.015 53.891 54.000 -0.157 0.000 0.892 78 D CB -0.183 40.502 40.800 -0.192 0.000 0.900 78 D HN 0.597 nan 8.370 nan 0.000 0.531 79 L N -0.901 120.317 121.223 -0.009 0.000 4.001 79 L HA -0.257 4.083 4.340 0.000 0.000 0.413 79 L C 1.307 178.201 176.870 0.040 0.000 1.185 79 L CA 0.234 55.082 54.840 0.014 0.000 0.963 79 L CB -2.154 39.903 42.059 -0.005 0.000 1.976 79 L HN 0.395 nan 8.230 nan 0.000 0.939 80 G N -1.053 107.790 108.800 0.070 0.000 2.155 80 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 80 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 80 G C 0.637 175.602 174.900 0.108 0.000 0.983 80 G CA 0.624 45.781 45.100 0.095 0.000 0.676 80 G HN 0.522 nan 8.290 nan 0.000 0.528 81 N N -1.190 117.594 118.700 0.140 0.000 2.422 81 N HA 0.219 4.959 4.740 0.000 0.000 0.181 81 N C 1.157 176.841 175.510 0.291 0.000 1.080 81 N CA 1.037 54.191 53.050 0.173 0.000 0.893 81 N CB 0.052 38.629 38.487 0.150 0.000 0.973 81 N HN 0.552 nan 8.380 nan 0.000 0.456 82 F N -1.298 118.754 119.950 0.170 0.000 1.997 82 F HA 0.259 4.786 4.527 0.000 0.000 0.217 82 F C 1.085 177.017 175.800 0.220 0.000 1.228 82 F CA -0.231 57.898 58.000 0.215 0.000 1.297 82 F CB -0.226 38.943 39.000 0.281 0.000 1.821 82 F HN -0.097 nan 8.300 nan 0.000 0.270 83 W N 2.062 123.354 121.300 -0.013 0.000 3.197 83 W HA 0.244 4.904 4.660 -0.000 0.000 0.274 83 W C -0.480 176.104 176.519 0.109 0.000 1.297 83 W CA 1.133 58.306 57.345 -0.287 0.000 1.662 83 W CB -0.015 28.959 29.460 -0.810 0.000 1.106 83 W HN 0.377 nan 8.180 nan 0.000 0.663 84 E N 0.372 120.860 120.200 0.480 0.000 2.346 84 E HA -0.263 4.087 4.350 0.000 0.000 0.200 84 E C -1.245 175.718 176.600 0.604 0.000 1.331 84 E CA 0.590 57.239 56.400 0.415 0.000 0.668 84 E CB -2.253 27.604 29.700 0.262 0.000 1.157 84 E HN 0.336 nan 8.360 nan 0.000 0.393 85 Y N -0.732 119.773 120.300 0.340 0.000 2.524 85 Y HA 0.772 5.323 4.550 0.000 0.000 0.347 85 Y C -0.740 175.299 175.900 0.232 0.000 1.005 85 Y CA -1.579 56.699 58.100 0.296 0.000 1.025 85 Y CB 1.767 40.462 38.460 0.392 0.000 1.275 85 Y HN 0.076 nan 8.280 nan 0.000 0.460 86 K N 5.067 125.610 120.400 0.238 0.000 2.588 86 K HA 0.726 5.046 4.320 0.000 0.000 0.250 86 K C -2.210 174.587 176.600 0.327 0.000 0.972 86 K CA -0.681 55.713 56.287 0.178 0.000 0.821 86 K CB 1.756 34.319 32.500 0.105 0.000 1.249 86 K HN 1.025 nan 8.250 nan 0.000 0.442 87 L N -0.271 121.158 121.223 0.343 0.000 2.568 87 L HA 0.614 4.954 4.340 0.000 0.000 0.257 87 L C -1.344 175.515 176.870 -0.018 0.000 1.024 87 L CA -1.305 53.680 54.840 0.243 0.000 0.854 87 L CB 1.797 43.935 42.059 0.131 0.000 1.460 87 L HN 0.368 nan 8.230 nan 0.000 0.409 88 K N 1.371 121.517 120.400 -0.424 0.000 2.249 88 K HA 0.585 4.905 4.320 0.000 0.000 0.280 88 K C -0.627 175.785 176.600 -0.313 0.000 1.033 88 K CA -0.543 55.359 56.287 -0.642 0.000 0.946 88 K CB 1.785 33.815 32.500 -0.783 0.000 1.005 88 K HN 0.563 nan 8.250 nan 0.000 0.469 89 V N -0.173 119.578 119.914 -0.273 0.000 2.769 89 V HA 0.398 4.518 4.120 0.000 0.000 0.312 89 V C -0.445 175.578 176.094 -0.118 0.000 1.061 89 V CA -1.354 60.860 62.300 -0.144 0.000 0.931 89 V CB 1.735 33.514 31.823 -0.074 0.000 1.010 89 V HN 0.599 nan 8.190 nan 0.000 0.433 90 N N 1.844 120.505 118.700 -0.065 0.000 2.518 90 N HA 0.491 5.231 4.740 0.000 0.000 0.266 90 N C -0.604 174.919 175.510 0.021 0.000 1.196 90 N CA -0.047 52.978 53.050 -0.043 0.000 0.947 90 N CB 1.759 40.222 38.487 -0.040 0.000 1.098 90 N HN 0.673 nan 8.380 nan 0.000 0.450 91 V N 1.948 121.876 119.914 0.023 0.000 2.709 91 V HA 0.273 4.393 4.120 0.000 0.000 0.308 91 V C -0.122 176.021 176.094 0.082 0.000 1.062 91 V CA -0.966 61.384 62.300 0.083 0.000 0.901 91 V CB 2.050 33.917 31.823 0.073 0.000 1.003 91 V HN 0.617 nan 8.190 nan 0.000 0.425 92 N N 2.492 121.252 118.700 0.100 0.000 2.558 92 N HA 0.199 4.939 4.740 0.000 0.000 0.242 92 N C 0.211 175.797 175.510 0.128 0.000 0.979 92 N CA -0.366 52.736 53.050 0.086 0.000 0.931 92 N CB 0.891 39.401 38.487 0.039 0.000 1.122 92 N HN 0.704 nan 8.380 nan 0.000 0.508 93 Y N 3.920 124.234 120.300 0.024 0.000 2.200 93 Y HA -0.064 4.487 4.550 0.000 0.000 0.290 93 Y C 2.036 177.956 175.900 0.033 0.000 1.137 93 Y CA 2.117 60.236 58.100 0.032 0.000 1.163 93 Y CB -0.106 38.369 38.460 0.024 0.000 0.988 93 Y HN 0.657 nan 8.280 nan 0.000 0.518 94 A N 0.187 123.021 122.820 0.023 0.000 1.877 94 A HA -0.145 4.175 4.320 0.000 0.000 0.216 94 A C 2.406 179.938 177.584 -0.088 0.000 1.186 94 A CA 2.101 54.108 52.037 -0.052 0.000 0.620 94 A CB -1.476 17.532 19.000 0.013 0.000 0.822 94 A HN 0.526 nan 8.150 nan 0.000 0.443 95 A N -1.841 120.952 122.820 -0.044 0.000 2.066 95 A HA 0.095 4.415 4.320 0.000 0.000 0.218 95 A C 1.325 178.877 177.584 -0.053 0.000 1.157 95 A CA 1.052 53.064 52.037 -0.042 0.000 0.670 95 A CB -0.316 18.671 19.000 -0.023 0.000 0.804 95 A HN 0.538 nan 8.150 nan 0.000 0.453 96 R N -0.538 119.921 120.500 -0.068 0.000 3.531 96 R HA -0.129 4.211 4.340 0.000 0.000 0.280 96 R C -0.200 176.134 176.300 0.057 0.000 1.130 96 R CA 0.820 56.895 56.100 -0.040 0.000 0.757 96 R CB -2.704 27.547 30.300 -0.081 0.000 1.218 96 R HN 0.771 nan 8.270 nan 0.000 0.454 97 T N -2.061 112.532 114.554 0.064 0.000 2.930 97 T HA 0.840 5.190 4.350 0.000 0.000 0.290 97 T C -0.271 174.516 174.700 0.145 0.000 1.052 97 T CA -0.807 61.307 62.100 0.023 0.000 1.017 97 T CB 2.172 71.001 68.868 -0.064 0.000 1.137 97 T HN 0.323 nan 8.240 nan 0.000 0.511 98 F N -1.040 118.872 119.950 -0.064 0.000 2.654 98 F HA 0.860 5.387 4.527 0.000 0.000 0.308 98 F C -0.679 175.057 175.800 -0.105 0.000 1.108 98 F CA -0.764 57.184 58.000 -0.087 0.000 0.957 98 F CB 1.398 40.333 39.000 -0.109 0.000 1.309 98 F HN 1.092 nan 8.300 nan 0.000 0.446 99 S N -0.217 115.497 115.700 0.024 0.000 2.643 99 S HA 0.750 5.220 4.470 0.000 0.000 0.266 99 S C -1.083 173.483 174.600 -0.058 0.000 1.130 99 S CA -0.371 57.782 58.200 -0.078 0.000 0.817 99 S CB 1.176 64.290 63.200 -0.143 0.000 1.107 99 S HN 1.452 nan 8.310 nan 0.000 0.471 100 T N -1.285 113.207 114.554 -0.103 0.000 2.950 100 T HA 0.710 5.060 4.350 0.000 0.000 0.288 100 T C -0.401 174.230 174.700 -0.115 0.000 1.035 100 T CA -0.682 61.353 62.100 -0.108 0.000 1.028 100 T CB 1.390 70.182 68.868 -0.127 0.000 1.109 100 T HN 0.660 nan 8.240 nan 0.000 0.514 101 T N 2.314 116.813 114.554 -0.092 0.000 3.151 101 T HA 0.592 4.942 4.350 0.000 0.000 0.332 101 T C 0.959 175.615 174.700 -0.072 0.000 1.245 101 T CA 0.397 62.451 62.100 -0.076 0.000 1.019 101 T CB -0.552 68.284 68.868 -0.054 0.000 1.109 101 T HN 1.327 nan 8.240 nan 0.000 0.621 102 G N 3.051 111.784 108.800 -0.112 0.000 2.598 102 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 102 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 102 G C -0.556 174.234 174.900 -0.184 0.000 1.302 102 G CA -0.855 44.179 45.100 -0.109 0.000 0.903 102 G HN 0.549 nan 8.290 nan 0.000 0.575 103 F N 0.228 120.146 119.950 -0.053 0.000 2.445 103 F HA 0.537 5.064 4.527 0.000 0.000 0.359 103 F C 1.082 176.859 175.800 -0.039 0.000 1.101 103 F CA -0.215 57.753 58.000 -0.054 0.000 1.177 103 F CB 1.466 40.440 39.000 -0.043 0.000 1.110 103 F HN 0.318 nan 8.300 nan 0.000 0.522 104 V N 2.832 122.804 119.914 0.096 0.000 2.919 104 V HA 0.251 4.371 4.120 0.000 0.000 0.316 104 V C -0.474 175.667 176.094 0.078 0.000 1.077 104 V CA -1.116 61.218 62.300 0.056 0.000 0.977 104 V CB 1.985 33.804 31.823 -0.007 0.000 1.039 104 V HN 0.473 nan 8.190 nan 0.000 0.441 105 D N 2.692 123.128 120.400 0.061 0.000 2.458 105 D HA 0.050 4.690 4.640 0.000 0.000 0.243 105 D C 0.068 176.418 176.300 0.084 0.000 1.146 105 D CA 0.406 54.445 54.000 0.065 0.000 0.877 105 D CB 0.211 41.046 40.800 0.058 0.000 1.176 105 D HN 0.505 nan 8.370 nan 0.000 0.461 106 N N 1.672 120.411 118.700 0.064 0.000 2.514 106 N HA 0.031 4.771 4.740 0.000 0.000 0.277 106 N C 0.413 175.974 175.510 0.085 0.000 1.126 106 N CA -0.314 52.784 53.050 0.080 0.000 0.978 106 N CB 1.292 39.754 38.487 -0.042 0.000 1.106 106 N HN 0.045 nan 8.380 nan 0.000 0.461 107 V N 2.264 122.272 119.914 0.157 0.000 3.307 107 V HA -0.036 4.084 4.120 0.000 0.000 0.253 107 V C 1.847 178.012 176.094 0.118 0.000 1.149 107 V CA 1.025 63.417 62.300 0.154 0.000 1.112 107 V CB -0.412 31.552 31.823 0.236 0.000 0.777 107 V HN 0.720 nan 8.190 nan 0.000 0.464 108 T N 0.307 114.942 114.554 0.135 0.000 2.737 108 T HA -0.035 4.315 4.350 0.000 0.000 0.265 108 T C 0.389 175.237 174.700 0.248 0.000 1.038 108 T CA 1.850 64.055 62.100 0.175 0.000 1.144 108 T CB -0.148 68.863 68.868 0.238 0.000 0.866 108 T HN 0.687 nan 8.240 nan 0.000 0.434 109 Y N -0.618 119.762 120.300 0.134 0.000 2.638 109 Y HA 0.598 5.148 4.550 0.000 0.000 0.335 109 Y C -0.701 175.274 175.900 0.125 0.000 1.155 109 Y CA -1.791 56.373 58.100 0.107 0.000 1.046 109 Y CB 0.927 39.438 38.460 0.086 0.000 1.303 109 Y HN -0.147 nan 8.280 nan 0.000 0.460 110 E N 2.424 122.730 120.200 0.178 0.000 2.059 110 E HA 0.420 4.770 4.350 0.000 0.000 0.262 110 E C -0.848 175.756 176.600 0.007 0.000 1.230 110 E CA 0.501 56.947 56.400 0.077 0.000 0.951 110 E CB -0.038 29.738 29.700 0.127 0.000 1.038 110 E HN 0.788 nan 8.360 nan 0.000 0.425 111 S N 3.134 118.749 115.700 -0.141 0.000 2.636 111 S HA 0.467 4.937 4.470 0.000 0.000 0.266 111 S C -1.098 173.491 174.600 -0.018 0.000 1.147 111 S CA -1.227 56.929 58.200 -0.073 0.000 0.815 111 S CB 1.238 64.337 63.200 -0.168 0.000 1.119 111 S HN 0.312 nan 8.310 nan 0.000 0.470 112 K N 0.315 120.755 120.400 0.066 0.000 2.267 112 K HA 0.840 5.160 4.320 0.000 0.000 0.246 112 K C -1.507 175.235 176.600 0.237 0.000 0.954 112 K CA -0.939 55.427 56.287 0.133 0.000 0.824 112 K CB 2.223 34.803 32.500 0.133 0.000 1.167 112 K HN 0.490 nan 8.250 nan 0.000 0.431 113 V N 1.697 121.740 119.914 0.216 0.000 2.789 113 V HA 0.389 4.509 4.120 0.000 0.000 0.311 113 V C -0.983 175.030 176.094 -0.135 0.000 1.073 113 V CA -0.924 61.412 62.300 0.060 0.000 0.921 113 V CB 2.077 33.910 31.823 0.016 0.000 1.009 113 V HN 0.688 nan 8.190 nan 0.000 0.426 114 K N 4.283 124.384 120.400 -0.498 0.000 2.413 114 K HA 0.617 4.938 4.320 0.000 0.000 0.257 114 K C -1.602 174.720 176.600 -0.463 0.000 0.946 114 K CA -0.596 55.262 56.287 -0.714 0.000 0.823 114 K CB 1.309 32.882 32.500 -1.545 0.000 1.109 114 K HN 0.499 nan 8.250 nan 0.000 0.427 115 I N 3.577 123.975 120.570 -0.287 0.000 2.377 115 I HA 0.328 4.498 4.170 0.000 0.000 0.293 115 I C -0.280 175.728 176.117 -0.182 0.000 0.987 115 I CA -0.475 60.728 61.300 -0.161 0.000 1.185 115 I CB 1.624 39.575 38.000 -0.082 0.000 1.341 115 I HN 0.669 nan 8.210 nan 0.000 0.455 116 T N 3.914 118.372 114.554 -0.159 0.000 2.893 116 T HA 0.294 4.644 4.350 0.000 0.000 0.293 116 T C -0.638 173.938 174.700 -0.207 0.000 1.027 116 T CA -0.479 61.507 62.100 -0.189 0.000 0.988 116 T CB 1.729 70.483 68.868 -0.190 0.000 1.043 116 T HN 0.582 nan 8.240 nan 0.000 0.461 117 D N 1.044 121.296 120.400 -0.246 0.000 2.699 117 D HA -0.112 4.528 4.640 0.000 0.000 0.239 117 D C 0.679 176.737 176.300 -0.403 0.000 1.136 117 D CA 1.174 55.014 54.000 -0.267 0.000 0.668 117 D CB -1.090 39.600 40.800 -0.184 0.000 1.060 117 D HN 0.854 nan 8.370 nan 0.000 0.429 118 G N -0.251 108.077 108.800 -0.788 0.000 2.442 118 G HA2 0.539 4.499 3.960 0.000 0.000 0.249 118 G HA3 0.539 4.499 3.960 0.000 0.000 0.249 118 G C 0.162 174.483 174.900 -0.965 0.000 1.263 118 G CA 0.321 44.430 45.100 -1.653 0.000 0.846 118 G HN 0.529 nan 8.290 nan 0.000 0.555 119 K N 0.942 121.092 120.400 -0.416 0.000 2.550 119 K HA 0.640 4.960 4.320 0.000 0.000 0.252 119 K C -1.246 175.415 176.600 0.102 0.000 0.943 119 K CA -0.649 55.597 56.287 -0.069 0.000 0.806 119 K CB 1.960 34.407 32.500 -0.087 0.000 1.289 119 K HN 0.821 nan 8.250 nan 0.000 0.435 120 V N 3.860 123.857 119.914 0.138 0.000 2.357 120 V HA 0.555 4.675 4.120 0.000 0.000 0.284 120 V C -0.344 175.807 176.094 0.095 0.000 1.018 120 V CA -0.778 61.592 62.300 0.116 0.000 0.841 120 V CB 0.953 32.873 31.823 0.162 0.000 0.991 120 V HN 0.763 nan 8.190 nan 0.000 0.437 121 L N 4.014 125.298 121.223 0.102 0.000 2.322 121 L HA 0.537 4.877 4.340 0.000 0.000 0.281 121 L C 0.380 177.323 176.870 0.123 0.000 1.014 121 L CA -0.442 54.449 54.840 0.086 0.000 0.815 121 L CB 1.893 43.992 42.059 0.067 0.000 1.247 121 L HN 0.631 nan 8.230 nan 0.000 0.421 122 E N 4.637 124.894 120.200 0.096 0.000 2.299 122 E HA 0.004 4.354 4.350 0.000 0.000 0.272 122 E C -0.205 176.454 176.600 0.100 0.000 1.043 122 E CA -0.282 56.181 56.400 0.105 0.000 0.895 122 E CB 0.375 30.118 29.700 0.070 0.000 1.011 122 E HN 0.373 nan 8.360 nan 0.000 0.432 123 K N 1.757 122.230 120.400 0.122 0.000 3.130 123 K HA -0.267 4.053 4.320 0.000 0.000 0.282 123 K C 0.475 177.132 176.600 0.095 0.000 1.145 123 K CA 0.886 57.236 56.287 0.105 0.000 0.831 123 K CB -2.060 30.486 32.500 0.077 0.000 1.226 123 K HN 0.579 nan 8.250 nan 0.000 0.478 124 A N -0.103 122.784 122.820 0.111 0.000 1.975 124 A HA 0.317 4.637 4.320 0.000 0.000 0.215 124 A C 1.224 178.864 177.584 0.094 0.000 1.170 124 A CA 1.161 53.253 52.037 0.090 0.000 0.656 124 A CB 0.086 19.138 19.000 0.087 0.000 0.821 124 A HN 0.512 nan 8.150 nan 0.000 0.449 125 A N -0.820 122.080 122.820 0.133 0.000 2.246 125 A HA 0.604 4.924 4.320 0.000 0.000 0.291 125 A C 0.023 177.634 177.584 0.045 0.000 1.103 125 A CA 0.029 52.140 52.037 0.124 0.000 0.844 125 A CB 0.271 19.418 19.000 0.245 0.000 1.136 125 A HN 0.207 nan 8.150 nan 0.000 0.500 126 T N 1.088 115.621 114.554 -0.035 0.000 2.841 126 T HA 0.524 4.875 4.350 0.000 0.000 0.285 126 T C 0.258 174.770 174.700 -0.314 0.000 0.991 126 T CA -0.010 62.026 62.100 -0.107 0.000 0.966 126 T CB 1.100 69.932 68.868 -0.059 0.000 0.962 126 T HN 0.994 nan 8.240 nan 0.000 0.438 127 T N 1.308 115.631 114.554 -0.385 0.000 2.813 127 T HA 0.243 4.593 4.350 0.000 0.000 0.297 127 T C -1.658 172.833 174.700 -0.348 0.000 1.036 127 T CA -1.405 60.309 62.100 -0.644 0.000 1.044 127 T CB 0.331 69.002 68.868 -0.328 0.000 0.993 127 T HN 0.140 nan 8.240 nan 0.000 0.535 128 P HA 0.007 nan 4.420 nan 0.000 0.219 128 P C 1.353 178.578 177.300 -0.125 0.000 1.146 128 P CA 0.775 63.766 63.100 -0.182 0.000 0.808 128 P CB -0.058 31.491 31.700 -0.252 0.000 0.779 129 S N -1.292 114.349 115.700 -0.099 0.000 2.603 129 S HA 0.329 4.799 4.470 0.000 0.000 0.220 129 S C 1.116 175.690 174.600 -0.042 0.000 0.967 129 S CA 0.612 58.781 58.200 -0.052 0.000 0.920 129 S CB -0.815 62.384 63.200 -0.002 0.000 0.773 129 S HN 0.432 nan 8.310 nan 0.000 0.529 133 A N 0.713 123.595 122.820 0.103 0.000 2.572 133 A HA 0.649 4.969 4.320 0.000 0.000 0.295 133 A C -1.109 176.618 177.584 0.237 0.000 1.072 133 A CA -0.699 51.444 52.037 0.177 0.000 0.691 133 A CB 1.184 20.345 19.000 0.267 0.000 1.291 133 A HN 0.492 nan 8.150 nan 0.000 0.404 134 D N 1.916 122.474 120.400 0.263 0.000 2.506 134 D HA 0.337 4.977 4.640 0.000 0.000 0.234 134 D C 0.752 177.344 176.300 0.487 0.000 1.143 134 D CA 1.111 55.314 54.000 0.338 0.000 0.871 134 D CB 0.765 41.793 40.800 0.380 0.000 1.190 134 D HN 0.636 nan 8.370 nan 0.000 0.459 135 S N 1.302 117.219 115.700 0.362 0.000 2.578 135 S HA 0.705 5.175 4.470 0.000 0.000 0.301 135 S C -0.240 174.423 174.600 0.105 0.000 1.091 135 S CA -0.984 57.394 58.200 0.297 0.000 1.032 135 S CB 1.594 64.911 63.200 0.194 0.000 1.064 135 S HN 0.491 nan 8.310 nan 0.000 0.508 136 I N 1.970 122.497 120.570 -0.072 0.000 2.608 136 I HA 0.746 4.916 4.170 0.000 0.000 0.295 136 I C -1.772 174.305 176.117 -0.066 0.000 1.049 136 I CA -0.945 60.185 61.300 -0.284 0.000 1.063 136 I CB 1.852 39.230 38.000 -1.036 0.000 1.248 136 I HN 0.651 nan 8.210 nan 0.000 0.424 137 V N 7.286 127.217 119.914 0.029 0.000 2.932 137 V HA 0.593 4.713 4.120 0.000 0.000 0.307 137 V C -1.335 174.807 176.094 0.080 0.000 1.147 137 V CA -0.548 61.752 62.300 0.000 0.000 0.951 137 V CB 1.799 33.601 31.823 -0.034 0.000 1.031 137 V HN 0.818 nan 8.190 nan 0.000 0.426 141 Q N 4.504 123.930 119.800 -0.623 0.000 2.397 141 Q HA 0.712 5.052 4.340 0.000 0.000 0.275 141 Q C -1.948 173.665 176.000 -0.644 0.000 1.090 141 Q CA -0.485 55.045 55.803 -0.455 0.000 0.809 141 Q CB 3.102 31.775 28.738 -0.108 0.000 1.362 141 Q HN 0.641 nan 8.270 nan 0.000 0.431 142 F N 1.283 121.195 119.950 -0.063 0.000 2.493 142 F HA 0.177 4.704 4.527 0.000 0.000 0.329 142 F C 0.917 176.733 175.800 0.028 0.000 1.126 142 F CA -1.000 56.898 58.000 -0.171 0.000 0.937 142 F CB 1.221 39.681 39.000 -0.899 0.000 1.146 142 F HN 0.633 nan 8.300 nan 0.000 0.442 143 D N 0.357 120.847 120.400 0.150 0.000 2.309 143 D HA -0.193 4.447 4.640 0.000 0.000 0.212 143 D C 0.737 177.080 176.300 0.073 0.000 0.968 143 D CA 1.155 55.085 54.000 -0.117 0.000 0.882 143 D CB -0.349 40.263 40.800 -0.313 0.000 0.918 143 D HN 0.585 nan 8.370 nan 0.000 0.503 144 D N -0.428 120.129 120.400 0.262 0.000 2.388 144 D HA 0.012 4.652 4.640 0.000 0.000 0.221 144 D C -0.317 176.256 176.300 0.455 0.000 1.133 144 D CA -0.544 53.650 54.000 0.323 0.000 0.831 144 D CB -0.431 40.589 40.800 0.367 0.000 0.962 144 D HN 0.017 nan 8.370 nan 0.000 0.502 145 D N 1.201 121.899 120.400 0.495 0.000 2.365 145 D HA 0.052 4.692 4.640 0.000 0.000 0.237 145 D C 0.694 177.194 176.300 0.334 0.000 1.190 145 D CA -0.196 54.154 54.000 0.583 0.000 0.867 145 D CB 0.926 42.071 40.800 0.574 0.000 1.050 145 D HN 0.039 nan 8.370 nan 0.000 0.491 146 E N 1.859 122.218 120.200 0.265 0.000 2.409 146 E HA -0.131 4.219 4.350 0.000 0.000 0.198 146 E C 0.238 176.931 176.600 0.156 0.000 1.024 146 E CA 0.783 57.282 56.400 0.166 0.000 0.861 146 E CB 0.284 30.055 29.700 0.117 0.000 0.788 146 E HN 0.570 nan 8.360 nan 0.000 0.521 147 D N -0.635 119.892 120.400 0.211 0.000 2.339 147 D HA 0.081 4.721 4.640 0.000 0.000 0.217 147 D C 0.939 177.330 176.300 0.151 0.000 1.050 147 D CA 0.509 54.614 54.000 0.175 0.000 0.856 147 D CB 0.492 41.418 40.800 0.210 0.000 0.922 147 D HN 0.180 nan 8.370 nan 0.000 0.518 148 G N 0.968 109.870 108.800 0.170 0.000 2.321 148 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 148 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 148 G C 0.002 174.946 174.900 0.073 0.000 1.018 148 G CA -0.135 45.040 45.100 0.125 0.000 0.855 148 G HN 0.169 nan 8.290 nan 0.000 0.507 149 L N 0.336 121.591 121.223 0.054 0.000 2.439 149 L HA 0.473 4.813 4.340 0.000 0.000 0.269 149 L C 1.124 177.819 176.870 -0.293 0.000 1.179 149 L CA 0.298 55.027 54.840 -0.184 0.000 0.828 149 L CB 1.028 42.825 42.059 -0.438 0.000 1.106 149 L HN 0.118 nan 8.230 nan 0.000 0.467 150 T N 2.704 117.102 114.554 -0.260 0.000 2.767 150 T HA 0.474 4.824 4.350 0.000 0.000 0.288 150 T C -0.723 173.862 174.700 -0.193 0.000 0.963 150 T CA -0.093 61.909 62.100 -0.164 0.000 1.019 150 T CB 0.165 68.964 68.868 -0.116 0.000 0.923 150 T HN 0.147 nan 8.240 nan 0.000 0.468 151 Y N 1.681 122.002 120.300 0.035 0.000 2.387 151 Y HA 0.509 5.060 4.550 0.000 0.000 0.336 151 Y C 0.499 176.356 175.900 -0.071 0.000 1.067 151 Y CA -1.140 56.956 58.100 -0.008 0.000 1.114 151 Y CB 1.421 39.876 38.460 -0.008 0.000 1.208 151 Y HN 0.416 nan 8.280 nan 0.000 0.458 152 K N 2.527 122.934 120.400 0.011 0.000 2.389 152 K HA 0.591 4.911 4.320 0.000 0.000 0.261 152 K C -1.817 174.628 176.600 -0.258 0.000 1.014 152 K CA -0.442 55.790 56.287 -0.092 0.000 0.920 152 K CB 0.659 33.149 32.500 -0.016 0.000 1.149 152 K HN 0.551 nan 8.250 nan 0.000 0.444 153 V N 3.056 122.683 119.914 -0.479 0.000 2.432 153 V HA 0.375 4.495 4.120 0.000 0.000 0.275 153 V C -0.230 175.622 176.094 -0.403 0.000 1.043 153 V CA -0.480 61.473 62.300 -0.578 0.000 0.925 153 V CB 1.140 32.329 31.823 -1.056 0.000 0.985 153 V HN 0.806 nan 8.190 nan 0.000 0.466 154 S N 3.088 118.655 115.700 -0.221 0.000 2.546 154 S HA 0.920 5.390 4.470 0.000 0.000 0.272 154 S C -0.283 174.324 174.600 0.012 0.000 1.140 154 S CA 0.322 58.467 58.200 -0.093 0.000 0.920 154 S CB 1.787 64.946 63.200 -0.068 0.000 1.083 154 S HN 1.324 nan 8.310 nan 0.000 0.476 155 G N 2.203 111.065 108.800 0.103 0.000 2.428 155 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 155 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 155 G C -1.701 173.453 174.900 0.423 0.000 1.260 155 G CA -0.171 45.089 45.100 0.266 0.000 0.853 155 G HN 1.326 nan 8.290 nan 0.000 0.480 156 F N -0.922 119.290 119.950 0.437 0.000 2.629 156 F HA 0.865 5.393 4.527 0.000 0.000 0.316 156 F C -0.148 176.008 175.800 0.594 0.000 1.081 156 F CA -1.506 56.789 58.000 0.492 0.000 0.954 156 F CB 1.723 40.925 39.000 0.337 0.000 1.337 156 F HN 0.586 nan 8.300 nan 0.000 0.474 157 R N 2.711 123.522 120.500 0.518 0.000 2.401 157 R HA 0.256 4.596 4.340 0.000 0.000 0.299 157 R C 0.046 176.367 176.300 0.035 0.000 1.064 157 R CA -0.554 55.492 56.100 -0.091 0.000 1.000 157 R CB 0.573 30.696 30.300 -0.295 0.000 0.973 157 R HN 0.980 nan 8.270 nan 0.000 0.438 158 R N 2.392 122.791 120.500 -0.167 0.000 2.538 158 R HA -0.055 4.285 4.340 0.000 0.000 0.282 158 R C 0.904 177.196 176.300 -0.014 0.000 1.009 158 R CA 0.875 56.983 56.100 0.013 0.000 1.063 158 R CB 0.646 30.866 30.300 -0.133 0.000 0.945 158 R HN 0.870 nan 8.270 nan 0.000 0.414 159 T N 0.860 115.438 114.554 0.040 0.000 3.035 159 T HA 0.157 4.507 4.350 0.000 0.000 0.259 159 T C 1.441 175.843 174.700 -0.498 0.000 1.078 159 T CA 0.555 62.479 62.100 -0.293 0.000 1.132 159 T CB 0.181 68.799 68.868 -0.418 0.000 0.900 159 T HN 0.831 nan 8.240 nan 0.000 0.480 160 G N 0.971 109.638 108.800 -0.221 0.000 2.213 160 G HA2 -0.167 3.794 3.960 0.000 0.000 0.236 160 G HA3 -0.167 3.794 3.960 0.000 0.000 0.236 160 G C -0.153 174.752 174.900 0.009 0.000 0.991 160 G CA -0.194 44.828 45.100 -0.130 0.000 0.629 160 G HN 0.499 nan 8.290 nan 0.000 0.517 161 F N 1.871 121.862 119.950 0.067 0.000 2.467 161 F HA 0.420 4.947 4.527 0.000 0.000 0.362 161 F C -0.427 175.386 175.800 0.021 0.000 1.090 161 F CA -2.181 55.839 58.000 0.033 0.000 1.202 161 F CB 0.712 39.722 39.000 0.017 0.000 1.113 161 F HN -0.137 nan 8.300 nan 0.000 0.541 162 P HA -0.197 nan 4.420 nan 0.000 0.219 162 P C 1.325 178.627 177.300 0.003 0.000 1.146 162 P CA 1.744 64.893 63.100 0.081 0.000 0.808 162 P CB 0.009 31.742 31.700 0.055 0.000 0.779 163 A N 0.017 122.846 122.820 0.016 0.000 2.070 163 A HA -0.152 4.168 4.320 0.000 0.000 0.220 163 A C 1.566 179.059 177.584 -0.152 0.000 1.159 163 A CA 1.605 53.603 52.037 -0.065 0.000 0.656 163 A CB -0.880 18.097 19.000 -0.039 0.000 0.800 163 A HN 0.111 nan 8.150 nan 0.000 0.453 164 D N 0.062 120.413 120.400 -0.081 0.000 2.368 164 D HA 0.115 4.755 4.640 0.000 0.000 0.218 164 D C -0.581 175.495 176.300 -0.374 0.000 1.112 164 D CA -0.018 53.891 54.000 -0.152 0.000 0.834 164 D CB 0.209 41.088 40.800 0.132 0.000 0.953 164 D HN 0.311 nan 8.370 nan 0.000 0.505 165 D N -0.218 119.930 120.400 -0.419 0.000 2.332 165 D HA 0.406 5.046 4.640 0.000 0.000 0.252 165 D C 0.086 175.780 176.300 -1.009 0.000 1.050 165 D CA -0.231 53.456 54.000 -0.522 0.000 0.970 165 D CB 1.196 42.025 40.800 0.048 0.000 1.141 165 D HN -0.148 nan 8.370 nan 0.000 0.485 166 F N 0.000 119.418 119.950 -0.887 0.000 2.286 166 F HA 0.000 4.527 4.527 0.000 0.000 0.279 166 F CA 0.000 57.652 58.000 -0.580 0.000 1.383 166 F CB 0.000 38.539 39.000 -0.768 0.000 1.145 166 F HN 0.000 nan 8.300 nan 0.000 0.574