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 1lie_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVEXVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.149 174.990 0.265 0.000 1.270 1 C CA 0.000 59.188 59.018 0.283 0.000 1.963 1 C CB 0.000 27.879 27.740 0.231 0.000 2.134 2 D N 2.141 122.627 120.400 0.143 0.000 2.182 2 D HA -0.121 4.519 4.640 -0.001 0.000 0.201 2 D C 2.076 178.426 176.300 0.082 0.000 0.986 2 D CA 1.855 55.912 54.000 0.096 0.000 0.847 2 D CB 0.196 41.026 40.800 0.051 0.000 0.942 2 D HN 0.740 nan 8.370 nan 0.000 0.467 3 A N -0.093 122.734 122.820 0.012 0.000 2.172 3 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 3 A C 1.524 178.999 177.584 -0.183 0.000 1.154 3 A CA 0.707 52.664 52.037 -0.133 0.000 0.701 3 A CB -0.504 18.317 19.000 -0.299 0.000 0.789 3 A HN 0.124 nan 8.150 nan 0.000 0.465 4 F N -0.961 119.073 119.950 0.141 0.000 2.656 4 F HA 0.162 4.689 4.527 -0.000 0.000 0.291 4 F C 0.908 176.907 175.800 0.331 0.000 1.122 4 F CA -0.195 57.907 58.000 0.171 0.000 1.427 4 F CB -0.023 38.995 39.000 0.030 0.000 1.125 4 F HN -0.179 nan 8.300 nan 0.000 0.583 5 V N 1.263 121.393 119.914 0.360 0.000 2.617 5 V HA 0.405 4.525 4.120 -0.001 0.000 0.304 5 V C 0.682 176.899 176.094 0.204 0.000 1.040 5 V CA 0.778 63.225 62.300 0.244 0.000 1.149 5 V CB -0.198 31.699 31.823 0.123 0.000 0.914 5 V HN 0.501 nan 8.190 nan 0.000 0.487 6 G N 4.111 112.997 108.800 0.143 0.000 2.359 6 G HA2 0.179 4.139 3.960 -0.001 0.000 0.303 6 G HA3 0.179 4.139 3.960 -0.001 0.000 0.303 6 G C -0.740 174.092 174.900 -0.113 0.000 1.293 6 G CA -0.464 44.583 45.100 -0.089 0.000 0.964 6 G HN 0.639 nan 8.290 nan 0.000 0.531 7 T N 0.666 115.032 114.554 -0.313 0.000 2.794 7 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 7 T C -1.098 173.383 174.700 -0.365 0.000 0.987 7 T CA 0.124 62.122 62.100 -0.169 0.000 0.993 7 T CB 0.838 69.647 68.868 -0.098 0.000 0.939 7 T HN 0.477 nan 8.240 nan 0.000 0.449 8 W N 2.835 124.164 121.300 0.048 0.000 2.736 8 W HA 0.564 5.223 4.660 -0.001 0.000 0.335 8 W C -0.125 176.537 176.519 0.238 0.000 1.059 8 W CA -1.099 56.320 57.345 0.122 0.000 1.226 8 W CB 1.232 30.736 29.460 0.074 0.000 1.416 8 W HN 0.488 nan 8.180 nan 0.000 0.505 9 K N 1.954 122.622 120.400 0.446 0.000 2.270 9 K HA 0.730 5.049 4.320 -0.001 0.000 0.255 9 K C -1.019 175.645 176.600 0.108 0.000 0.936 9 K CA -1.124 55.324 56.287 0.268 0.000 0.809 9 K CB 2.200 34.763 32.500 0.106 0.000 1.131 9 K HN 0.454 nan 8.250 nan 0.000 0.427 10 L N 3.783 124.890 121.223 -0.194 0.000 2.455 10 L HA -0.013 4.327 4.340 -0.001 0.000 0.272 10 L C 0.603 177.297 176.870 -0.294 0.000 1.174 10 L CA 0.411 54.872 54.840 -0.633 0.000 0.869 10 L CB 1.353 43.058 42.059 -0.590 0.000 1.130 10 L HN 0.780 nan 8.230 nan 0.000 0.474 11 V N 0.535 120.286 119.914 -0.272 0.000 3.359 11 V HA 0.476 4.595 4.120 -0.001 0.000 0.245 11 V C 0.434 176.453 176.094 -0.126 0.000 1.247 11 V CA 0.809 63.029 62.300 -0.133 0.000 1.145 11 V CB -0.075 31.712 31.823 -0.060 0.000 0.906 11 V HN 0.861 nan 8.190 nan 0.000 0.464 12 S N -0.594 115.009 115.700 -0.162 0.000 2.550 12 S HA 0.760 5.230 4.470 -0.001 0.000 0.270 12 S C -0.779 173.736 174.600 -0.142 0.000 1.145 12 S CA 0.030 58.161 58.200 -0.116 0.000 0.852 12 S CB 1.942 65.102 63.200 -0.066 0.000 1.119 12 S HN 0.696 nan 8.310 nan 0.000 0.465 13 S N 0.169 115.812 115.700 -0.094 0.000 2.541 13 S HA 0.656 5.126 4.470 -0.001 0.000 0.280 13 S C -1.732 172.865 174.600 -0.005 0.000 1.112 13 S CA -0.436 57.715 58.200 -0.082 0.000 0.925 13 S CB 1.596 64.737 63.200 -0.098 0.000 1.067 13 S HN 0.855 nan 8.310 nan 0.000 0.479 14 E N 2.708 122.923 120.200 0.025 0.000 2.263 14 E HA 0.397 4.747 4.350 -0.001 0.000 0.268 14 E C -0.612 176.050 176.600 0.104 0.000 0.884 14 E CA -0.500 55.933 56.400 0.054 0.000 0.766 14 E CB 0.539 30.257 29.700 0.030 0.000 1.196 14 E HN 0.721 nan 8.360 nan 0.000 0.416 15 N N 2.822 121.592 118.700 0.118 0.000 2.741 15 N HA -0.248 4.492 4.740 -0.001 0.000 0.251 15 N C 0.252 175.893 175.510 0.218 0.000 1.112 15 N CA 1.006 54.139 53.050 0.138 0.000 0.750 15 N CB -1.471 37.084 38.487 0.114 0.000 1.119 15 N HN 0.528 nan 8.380 nan 0.000 0.561 16 F N 1.383 121.372 119.950 0.064 0.000 2.134 16 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 16 F C 2.180 178.064 175.800 0.140 0.000 1.097 16 F CA 1.969 60.029 58.000 0.099 0.000 1.264 16 F CB -0.357 38.676 39.000 0.054 0.000 1.001 16 F HN 0.143 nan 8.300 nan 0.000 0.479 17 D N -0.421 119.994 120.400 0.024 0.000 2.144 17 D HA -0.192 4.448 4.640 -0.001 0.000 0.199 17 D C 1.816 178.081 176.300 -0.057 0.000 0.984 17 D CA 1.613 55.564 54.000 -0.081 0.000 0.834 17 D CB -0.123 40.679 40.800 0.002 0.000 0.955 17 D HN 0.210 nan 8.370 nan 0.000 0.465 18 D N -0.800 119.614 120.400 0.023 0.000 2.144 18 D HA -0.185 4.454 4.640 -0.001 0.000 0.199 18 D C 1.677 177.994 176.300 0.028 0.000 0.984 18 D CA 0.688 54.708 54.000 0.033 0.000 0.834 18 D CB -0.380 40.460 40.800 0.066 0.000 0.955 18 D HN 0.386 nan 8.370 nan 0.000 0.465 19 Y N 1.225 121.488 120.300 -0.061 0.000 2.145 19 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 19 Y C 2.398 178.225 175.900 -0.122 0.000 1.145 19 Y CA 1.506 59.572 58.100 -0.056 0.000 1.148 19 Y CB -0.328 38.129 38.460 -0.005 0.000 0.981 19 Y HN -0.162 nan 8.280 nan 0.000 0.507 20 M N 0.064 119.474 119.600 -0.316 0.000 2.159 20 M HA -0.234 4.246 4.480 -0.001 0.000 0.263 20 M C 2.121 178.272 176.300 -0.248 0.000 1.063 20 M CA 1.810 56.881 55.300 -0.381 0.000 1.110 20 M CB -0.293 32.062 32.600 -0.407 0.000 1.374 20 M HN 0.174 nan 8.290 nan 0.000 0.411 21 K N 0.010 120.314 120.400 -0.161 0.000 2.032 21 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 21 K C 1.959 178.503 176.600 -0.093 0.000 1.048 21 K CA 1.489 57.725 56.287 -0.085 0.000 0.927 21 K CB -0.145 32.333 32.500 -0.037 0.000 0.712 21 K HN 0.095 nan 8.250 nan 0.000 0.441 22 E N 0.524 120.647 120.200 -0.129 0.000 2.106 22 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 22 E C 1.729 178.255 176.600 -0.123 0.000 0.984 22 E CA 0.690 57.023 56.400 -0.113 0.000 0.806 22 E CB 0.035 29.671 29.700 -0.108 0.000 0.750 22 E HN -0.001 nan 8.360 nan 0.000 0.458 23 V N -0.935 118.838 119.914 -0.235 0.000 2.809 23 V HA -0.002 4.118 4.120 -0.001 0.000 0.256 23 V C 1.533 177.633 176.094 0.009 0.000 1.080 23 V CA 1.289 63.511 62.300 -0.131 0.000 1.102 23 V CB -0.313 31.286 31.823 -0.372 0.000 0.705 23 V HN 0.539 nan 8.190 nan 0.000 0.475 24 G N -0.333 108.440 108.800 -0.045 0.000 2.134 24 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.209 24 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.209 24 G C 0.059 174.948 174.900 -0.019 0.000 0.993 24 G CA -0.040 45.059 45.100 -0.002 0.000 0.669 24 G HN 0.358 nan 8.290 nan 0.000 0.519 25 V N 1.071 120.946 119.914 -0.065 0.000 2.637 25 V HA 0.549 4.669 4.120 -0.001 0.000 0.296 25 V C 1.626 177.706 176.094 -0.023 0.000 1.046 25 V CA 0.343 62.605 62.300 -0.062 0.000 1.066 25 V CB 1.157 32.914 31.823 -0.110 0.000 0.968 25 V HN 0.763 nan 8.190 nan 0.000 0.483 26 G N 2.285 111.084 108.800 -0.002 0.000 2.544 26 G HA2 0.166 4.126 3.960 -0.001 0.000 0.242 26 G HA3 0.166 4.126 3.960 -0.001 0.000 0.242 26 G C 0.405 175.346 174.900 0.069 0.000 1.247 26 G CA -0.182 44.945 45.100 0.044 0.000 0.840 26 G HN 0.684 nan 8.290 nan 0.000 0.578 27 F N 2.475 122.409 119.950 -0.026 0.000 2.063 27 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 27 F C 2.653 178.444 175.800 -0.015 0.000 1.109 27 F CA 2.573 60.561 58.000 -0.021 0.000 1.212 27 F CB -0.349 38.641 39.000 -0.015 0.000 0.973 27 F HN 0.433 nan 8.300 nan 0.000 0.480 28 A N -0.648 122.160 122.820 -0.021 0.000 1.883 28 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 28 A C 2.195 179.692 177.584 -0.145 0.000 1.186 28 A CA 2.477 54.442 52.037 -0.120 0.000 0.624 28 A CB -1.493 17.507 19.000 -0.001 0.000 0.822 28 A HN 0.480 nan 8.150 nan 0.000 0.444 29 T N -0.297 114.207 114.554 -0.083 0.000 2.788 29 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 29 T C 2.017 176.667 174.700 -0.083 0.000 1.044 29 T CA 1.402 63.464 62.100 -0.063 0.000 1.139 29 T CB -0.245 68.600 68.868 -0.039 0.000 0.867 29 T HN 0.494 nan 8.240 nan 0.000 0.454 30 R N 0.883 121.303 120.500 -0.132 0.000 2.081 30 R HA -0.017 4.322 4.340 -0.001 0.000 0.235 30 R C 2.470 178.675 176.300 -0.158 0.000 1.131 30 R CA 0.864 56.875 56.100 -0.149 0.000 0.960 30 R CB -0.115 30.089 30.300 -0.160 0.000 0.856 30 R HN 0.224 nan 8.270 nan 0.000 0.436 31 K N 0.485 120.717 120.400 -0.279 0.000 2.057 31 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 31 K C 2.182 178.728 176.600 -0.090 0.000 1.050 31 K CA 0.939 57.078 56.287 -0.247 0.000 0.935 31 K CB -0.533 31.722 32.500 -0.408 0.000 0.715 31 K HN 0.055 nan 8.250 nan 0.000 0.439 32 V N 1.631 121.510 119.914 -0.059 0.000 2.307 32 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 32 V C 2.488 178.633 176.094 0.085 0.000 1.045 32 V CA 1.935 64.256 62.300 0.035 0.000 1.024 32 V CB -0.974 30.872 31.823 0.038 0.000 0.651 32 V HN 0.259 nan 8.190 nan 0.000 0.449 33 A N 0.734 123.604 122.820 0.082 0.000 1.940 33 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 33 A C 2.351 180.056 177.584 0.202 0.000 1.176 33 A CA 2.028 54.165 52.037 0.166 0.000 0.631 33 A CB -1.149 17.970 19.000 0.197 0.000 0.814 33 A HN 0.565 nan 8.150 nan 0.000 0.446 34 G N -1.308 107.577 108.800 0.141 0.000 2.484 34 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.218 34 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.218 34 G C 1.495 176.444 174.900 0.082 0.000 1.130 34 G CA 0.869 46.053 45.100 0.140 0.000 0.784 34 G HN 0.493 nan 8.290 nan 0.000 0.543 35 M N 0.572 120.212 119.600 0.068 0.000 2.447 35 M HA 0.266 4.746 4.480 -0.001 0.000 0.264 35 M C 1.510 177.836 176.300 0.044 0.000 1.095 35 M CA -0.005 55.327 55.300 0.053 0.000 1.125 35 M CB 0.302 32.942 32.600 0.066 0.000 1.389 35 M HN 0.172 nan 8.290 nan 0.000 0.459 36 A N 1.454 124.312 122.820 0.063 0.000 2.388 36 A HA 0.193 4.513 4.320 -0.001 0.000 0.257 36 A C 0.251 177.840 177.584 0.007 0.000 1.095 36 A CA -0.090 51.971 52.037 0.039 0.000 0.791 36 A CB 0.187 19.230 19.000 0.072 0.000 1.029 36 A HN 0.307 nan 8.150 nan 0.000 0.489 37 K N 3.271 123.664 120.400 -0.013 0.000 2.682 37 K HA 0.312 4.631 4.320 -0.001 0.000 0.189 37 K C -2.570 174.028 176.600 -0.004 0.000 1.062 37 K CA -1.612 54.654 56.287 -0.035 0.000 0.997 37 K CB 0.346 32.821 32.500 -0.042 0.000 1.405 37 K HN 0.518 nan 8.250 nan 0.000 0.588 38 P HA 0.016 nan 4.420 nan 0.000 0.270 38 P C -0.956 176.443 177.300 0.165 0.000 1.223 38 P CA -0.097 63.056 63.100 0.088 0.000 0.785 38 P CB 0.570 32.339 31.700 0.114 0.000 0.923 39 N N 0.822 119.613 118.700 0.151 0.000 2.419 39 N HA 0.334 5.074 4.740 -0.001 0.000 0.277 39 N C -0.527 175.088 175.510 0.175 0.000 1.006 39 N CA -0.527 52.635 53.050 0.186 0.000 0.923 39 N CB 0.955 39.504 38.487 0.103 0.000 1.140 39 N HN 0.398 nan 8.380 nan 0.000 0.488 40 M N 4.301 124.021 119.600 0.200 0.000 2.157 40 M HA 0.435 4.914 4.480 -0.001 0.000 0.354 40 M C -1.314 175.092 176.300 0.177 0.000 1.170 40 M CA -0.427 54.912 55.300 0.066 0.000 1.060 40 M CB 0.677 33.122 32.600 -0.257 0.000 1.615 40 M HN 0.436 nan 8.290 nan 0.000 0.460 41 I N 6.683 127.326 120.570 0.122 0.000 2.382 41 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 41 I C -0.900 175.286 176.117 0.115 0.000 1.002 41 I CA -0.490 60.886 61.300 0.128 0.000 1.135 41 I CB 1.459 39.499 38.000 0.067 0.000 1.288 41 I HN 0.651 nan 8.210 nan 0.000 0.448 42 I N 5.755 126.427 120.570 0.171 0.000 2.433 42 I HA 0.471 4.641 4.170 -0.001 0.000 0.292 42 I C -0.091 176.083 176.117 0.095 0.000 1.001 42 I CA -0.199 61.179 61.300 0.130 0.000 1.119 42 I CB 2.005 40.120 38.000 0.191 0.000 1.289 42 I HN 0.628 nan 8.210 nan 0.000 0.438 43 S N 4.856 120.571 115.700 0.024 0.000 2.588 43 S HA 0.839 5.308 4.470 -0.001 0.000 0.275 43 S C -1.068 173.500 174.600 -0.053 0.000 1.130 43 S CA -0.760 57.439 58.200 -0.001 0.000 0.855 43 S CB 2.331 65.523 63.200 -0.014 0.000 1.116 43 S HN 0.259 nan 8.310 nan 0.000 0.472 44 V N 1.434 121.320 119.914 -0.047 0.000 2.638 44 V HA 0.620 4.740 4.120 -0.001 0.000 0.306 44 V C -0.788 175.266 176.094 -0.067 0.000 1.052 44 V CA -0.662 61.591 62.300 -0.078 0.000 0.885 44 V CB 1.614 33.409 31.823 -0.047 0.000 0.999 44 V HN 1.042 nan 8.190 nan 0.000 0.424 45 N N 2.814 121.462 118.700 -0.088 0.000 2.577 45 N HA 0.562 5.302 4.740 -0.001 0.000 0.275 45 N C 0.351 175.819 175.510 -0.071 0.000 1.091 45 N CA 0.533 53.543 53.050 -0.067 0.000 0.843 45 N CB 1.446 39.892 38.487 -0.068 0.000 1.295 45 N HN 1.117 nan 8.380 nan 0.000 0.530 46 G N 2.616 111.384 108.800 -0.052 0.000 2.556 46 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.283 46 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.283 46 G C 0.017 174.882 174.900 -0.057 0.000 1.177 46 G CA 0.384 45.456 45.100 -0.047 0.000 0.978 46 G HN 0.644 nan 8.290 nan 0.000 0.554 47 D N 0.544 120.907 120.400 -0.062 0.000 2.342 47 D HA 0.238 4.877 4.640 -0.001 0.000 0.221 47 D C 0.181 176.409 176.300 -0.121 0.000 1.101 47 D CA 0.077 54.037 54.000 -0.068 0.000 0.837 47 D CB 0.468 41.243 40.800 -0.041 0.000 0.938 47 D HN 0.030 nan 8.370 nan 0.000 0.508 48 L N 1.639 122.770 121.223 -0.154 0.000 2.272 48 L HA 0.225 4.565 4.340 -0.001 0.000 0.289 48 L C -0.257 176.410 176.870 -0.339 0.000 1.032 48 L CA -0.665 54.026 54.840 -0.247 0.000 0.810 48 L CB 1.706 43.649 42.059 -0.192 0.000 1.205 48 L HN -0.294 nan 8.230 nan 0.000 0.422 49 V N 3.074 122.620 119.914 -0.614 0.000 2.472 49 V HA 0.603 4.722 4.120 -0.001 0.000 0.290 49 V C 0.172 175.778 176.094 -0.813 0.000 1.037 49 V CA -0.549 61.337 62.300 -0.690 0.000 0.908 49 V CB 1.824 33.143 31.823 -0.841 0.000 0.985 49 V HN 0.774 nan 8.190 nan 0.000 0.454 50 T N 5.835 120.149 114.554 -0.400 0.000 2.812 50 T HA 0.657 5.007 4.350 -0.001 0.000 0.282 50 T C -0.460 174.198 174.700 -0.069 0.000 0.990 50 T CA -0.166 61.800 62.100 -0.223 0.000 0.960 50 T CB 1.008 69.797 68.868 -0.130 0.000 0.948 50 T HN 0.403 nan 8.240 nan 0.000 0.438 51 I N 3.167 123.768 120.570 0.052 0.000 2.410 51 I HA 0.502 4.671 4.170 -0.001 0.000 0.286 51 I C 0.072 176.230 176.117 0.068 0.000 1.009 51 I CA -0.779 60.573 61.300 0.086 0.000 1.111 51 I CB 1.654 39.744 38.000 0.150 0.000 1.262 51 I HN 0.301 nan 8.210 nan 0.000 0.443 52 R N 4.242 124.770 120.500 0.047 0.000 2.562 52 R HA 0.593 4.933 4.340 -0.001 0.000 0.298 52 R C -1.073 175.253 176.300 0.044 0.000 0.961 52 R CA -0.338 55.788 56.100 0.044 0.000 0.881 52 R CB 2.000 32.321 30.300 0.036 0.000 1.159 52 R HN 0.607 nan 8.270 nan 0.000 0.450 53 S N 2.798 118.527 115.700 0.048 0.000 2.498 53 S HA 0.338 4.807 4.470 -0.001 0.000 0.317 53 S C -1.211 173.424 174.600 0.058 0.000 1.090 53 S CA -0.677 57.556 58.200 0.055 0.000 1.089 53 S CB 1.099 64.333 63.200 0.056 0.000 0.997 53 S HN 0.669 nan 8.310 nan 0.000 0.470 54 E N 2.258 122.495 120.200 0.060 0.000 2.187 54 E HA 0.609 4.958 4.350 -0.001 0.000 0.268 54 E C -0.933 175.690 176.600 0.039 0.000 0.896 54 E CA -0.716 55.711 56.400 0.045 0.000 0.766 54 E CB 1.943 31.663 29.700 0.034 0.000 1.142 54 E HN 0.651 nan 8.360 nan 0.000 0.408 55 S N -0.124 115.590 115.700 0.023 0.000 2.570 55 S HA 0.203 4.673 4.470 -0.001 0.000 0.270 55 S C 0.936 175.502 174.600 -0.056 0.000 1.149 55 S CA -0.347 57.851 58.200 -0.004 0.000 0.837 55 S CB 1.258 64.476 63.200 0.031 0.000 1.124 55 S HN 0.553 nan 8.310 nan 0.000 0.465 56 T N -0.458 113.994 114.554 -0.169 0.000 2.778 56 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 56 T C 0.862 175.328 174.700 -0.390 0.000 1.050 56 T CA 1.560 63.440 62.100 -0.368 0.000 1.137 56 T CB -0.700 67.779 68.868 -0.648 0.000 0.860 56 T HN 0.552 nan 8.240 nan 0.000 0.468 57 F N 1.106 121.068 119.950 0.020 0.000 2.704 57 F HA 0.589 5.115 4.527 -0.000 0.000 0.304 57 F C 0.728 176.540 175.800 0.020 0.000 1.094 57 F CA -0.890 57.121 58.000 0.017 0.000 1.275 57 F CB 0.388 39.396 39.000 0.014 0.000 1.073 57 F HN 0.096 nan 8.300 nan 0.000 0.586 58 K N 0.569 121.070 120.400 0.169 0.000 2.582 58 K HA 0.262 4.581 4.320 -0.001 0.000 0.259 58 K C -1.553 175.095 176.600 0.080 0.000 0.973 58 K CA -0.430 55.927 56.287 0.117 0.000 0.880 58 K CB 0.842 33.409 32.500 0.112 0.000 1.310 58 K HN -0.229 nan 8.250 nan 0.000 0.443 59 N N 1.813 120.552 118.700 0.065 0.000 2.399 59 N HA 0.387 5.127 4.740 -0.001 0.000 0.295 59 N C -0.983 174.558 175.510 0.053 0.000 1.048 59 N CA -0.359 52.723 53.050 0.053 0.000 0.886 59 N CB 2.010 40.522 38.487 0.042 0.000 1.185 59 N HN 0.666 nan 8.380 nan 0.000 0.487 60 T N -2.051 112.535 114.554 0.053 0.000 2.907 60 T HA 0.668 5.018 4.350 -0.001 0.000 0.292 60 T C -0.636 174.097 174.700 0.055 0.000 1.043 60 T CA -0.862 61.270 62.100 0.054 0.000 1.003 60 T CB 2.486 71.388 68.868 0.057 0.000 1.084 60 T HN 0.469 nan 8.240 nan 0.000 0.483 61 E N 1.383 121.619 120.200 0.060 0.000 2.321 61 E HA 0.550 4.900 4.350 -0.001 0.000 0.281 61 E C -1.485 175.165 176.600 0.083 0.000 0.910 61 E CA -1.020 55.417 56.400 0.061 0.000 0.770 61 E CB 1.678 31.402 29.700 0.039 0.000 1.225 61 E HN 0.871 nan 8.360 nan 0.000 0.417 62 I N 0.210 120.846 120.570 0.110 0.000 2.533 62 I HA 0.635 4.805 4.170 -0.001 0.000 0.290 62 I C -0.887 175.289 176.117 0.098 0.000 1.056 62 I CA -0.735 60.656 61.300 0.152 0.000 1.057 62 I CB 2.307 40.478 38.000 0.286 0.000 1.240 62 I HN 0.197 nan 8.210 nan 0.000 0.423 63 S N 5.688 121.363 115.700 -0.042 0.000 2.502 63 S HA 0.879 5.349 4.470 -0.001 0.000 0.304 63 S C -0.809 173.595 174.600 -0.328 0.000 1.097 63 S CA -0.535 57.534 58.200 -0.219 0.000 1.045 63 S CB 1.296 64.394 63.200 -0.171 0.000 1.019 63 S HN 0.637 nan 8.310 nan 0.000 0.481 64 F N -0.026 119.666 119.950 -0.431 0.000 2.713 64 F HA 0.680 5.207 4.527 -0.001 0.000 0.311 64 F C -1.016 174.630 175.800 -0.257 0.000 1.141 64 F CA -1.326 56.351 58.000 -0.539 0.000 0.939 64 F CB 1.237 39.662 39.000 -0.957 0.000 1.325 64 F HN 0.377 nan 8.300 nan 0.000 0.453 65 K N 2.129 122.540 120.400 0.019 0.000 2.206 65 K HA 0.599 4.918 4.320 -0.001 0.000 0.264 65 K C -1.127 175.598 176.600 0.208 0.000 0.967 65 K CA -0.682 55.625 56.287 0.034 0.000 0.844 65 K CB 1.268 33.781 32.500 0.021 0.000 1.099 65 K HN 0.854 nan 8.250 nan 0.000 0.441 66 L N 4.095 125.430 121.223 0.188 0.000 2.534 66 L HA 0.069 4.408 4.340 -0.001 0.000 0.271 66 L C 1.266 178.215 176.870 0.133 0.000 1.178 66 L CA 1.171 56.134 54.840 0.205 0.000 0.907 66 L CB 0.313 42.455 42.059 0.138 0.000 1.164 66 L HN 1.188 nan 8.230 nan 0.000 0.482 67 G N 2.441 111.319 108.800 0.131 0.000 2.213 67 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.226 67 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.226 67 G C -0.053 174.909 174.900 0.102 0.000 0.992 67 G CA -0.210 44.945 45.100 0.092 0.000 0.632 67 G HN 0.397 nan 8.290 nan 0.000 0.511 68 V N 1.775 121.777 119.914 0.147 0.000 2.370 68 V HA 0.499 4.619 4.120 -0.001 0.000 0.283 68 V C 0.609 176.848 176.094 0.242 0.000 1.023 68 V CA -0.659 61.734 62.300 0.155 0.000 0.857 68 V CB 1.660 33.565 31.823 0.136 0.000 0.985 68 V HN 0.437 nan 8.190 nan 0.000 0.443 69 E N 4.621 124.917 120.200 0.160 0.000 2.384 69 E HA 0.341 4.691 4.350 -0.001 0.000 0.266 69 E C -1.034 175.696 176.600 0.217 0.000 1.012 69 E CA -0.180 56.291 56.400 0.118 0.000 0.901 69 E CB 0.594 30.310 29.700 0.027 0.000 0.967 69 E HN 0.571 nan 8.360 nan 0.000 0.435 70 F N 1.087 121.045 119.950 0.014 0.000 2.664 70 F HA 0.473 5.000 4.527 -0.001 0.000 0.317 70 F C -0.943 174.867 175.800 0.015 0.000 1.108 70 F CA -1.379 56.637 58.000 0.025 0.000 0.957 70 F CB 0.917 39.948 39.000 0.051 0.000 1.365 70 F HN 0.140 nan 8.300 nan 0.000 0.475 71 D N 1.480 121.966 120.400 0.144 0.000 2.256 71 D HA 0.249 4.889 4.640 -0.001 0.000 0.250 71 D C -1.033 175.329 176.300 0.102 0.000 1.093 71 D CA 0.097 54.118 54.000 0.035 0.000 0.882 71 D CB 1.985 42.829 40.800 0.074 0.000 1.185 71 D HN 0.753 nan 8.370 nan 0.000 0.437 72 E N 2.173 122.354 120.200 -0.031 0.000 2.292 72 E HA 0.300 4.650 4.350 -0.001 0.000 0.272 72 E C -1.275 175.313 176.600 -0.019 0.000 0.881 72 E CA -0.721 55.695 56.400 0.026 0.000 0.754 72 E CB 1.520 31.196 29.700 -0.041 0.000 1.201 72 E HN 0.202 nan 8.360 nan 0.000 0.425 73 I N 4.399 124.975 120.570 0.010 0.000 2.328 73 I HA 0.136 4.305 4.170 -0.001 0.000 0.287 73 I C 0.893 176.994 176.117 -0.027 0.000 1.012 73 I CA -0.382 60.907 61.300 -0.019 0.000 1.195 73 I CB 0.551 38.553 38.000 0.004 0.000 1.350 73 I HN 0.634 nan 8.210 nan 0.000 0.464 74 T N 2.357 116.865 114.554 -0.077 0.000 2.766 74 T HA 0.363 4.713 4.350 -0.001 0.000 0.295 74 T C 1.444 176.124 174.700 -0.034 0.000 1.024 74 T CA 0.006 62.063 62.100 -0.070 0.000 1.018 74 T CB 1.285 70.064 68.868 -0.148 0.000 1.002 74 T HN 0.592 nan 8.240 nan 0.000 0.532 75 A N 1.066 123.885 122.820 -0.002 0.000 1.978 75 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 75 A C 1.895 179.482 177.584 0.004 0.000 1.170 75 A CA 1.578 53.629 52.037 0.023 0.000 0.636 75 A CB -0.842 18.196 19.000 0.063 0.000 0.810 75 A HN 0.983 nan 8.150 nan 0.000 0.448 76 D N -1.402 118.982 120.400 -0.027 0.000 2.336 76 D HA 0.006 4.646 4.640 -0.001 0.000 0.228 76 D C -0.660 175.603 176.300 -0.062 0.000 1.120 76 D CA 0.497 54.471 54.000 -0.045 0.000 0.839 76 D CB -0.436 40.323 40.800 -0.069 0.000 0.932 76 D HN 0.368 nan 8.370 nan 0.000 0.509 77 D N 0.578 120.943 120.400 -0.058 0.000 2.835 77 D HA -0.152 4.487 4.640 -0.001 0.000 0.230 77 D C -0.306 175.941 176.300 -0.087 0.000 1.130 77 D CA 0.478 54.444 54.000 -0.056 0.000 0.738 77 D CB -1.079 39.703 40.800 -0.030 0.000 1.090 77 D HN 0.488 nan 8.370 nan 0.000 0.433 78 R N 0.475 120.879 120.500 -0.160 0.000 2.404 78 R HA 0.360 4.700 4.340 -0.001 0.000 0.291 78 R C 0.584 176.778 176.300 -0.176 0.000 1.025 78 R CA -0.380 55.579 56.100 -0.234 0.000 0.991 78 R CB 1.373 31.346 30.300 -0.545 0.000 1.053 78 R HN -0.102 nan 8.270 nan 0.000 0.479 79 K N 3.057 123.397 120.400 -0.100 0.000 2.292 79 K HA 0.231 4.551 4.320 -0.001 0.000 0.270 79 K C -0.278 176.303 176.600 -0.032 0.000 1.062 79 K CA -0.430 55.828 56.287 -0.048 0.000 0.916 79 K CB 1.175 33.675 32.500 0.000 0.000 1.166 79 K HN 0.353 nan 8.250 nan 0.000 0.458 80 V N -0.606 119.262 119.914 -0.077 0.000 3.113 80 V HA 0.557 4.677 4.120 -0.001 0.000 0.316 80 V C -0.769 175.272 176.094 -0.087 0.000 1.125 80 V CA -1.170 61.106 62.300 -0.041 0.000 1.026 80 V CB 2.040 33.784 31.823 -0.131 0.000 1.080 80 V HN 0.414 nan 8.190 nan 0.000 0.444 81 K N 1.940 122.297 120.400 -0.071 0.000 2.265 81 K HA 0.655 4.974 4.320 -0.001 0.000 0.267 81 K C -0.675 175.764 176.600 -0.269 0.000 0.994 81 K CA -0.044 56.148 56.287 -0.159 0.000 0.860 81 K CB 1.603 34.060 32.500 -0.071 0.000 1.099 81 K HN 0.869 nan 8.250 nan 0.000 0.448 82 S N 2.750 118.098 115.700 -0.587 0.000 2.532 82 S HA 0.679 5.148 4.470 -0.001 0.000 0.301 82 S C -0.141 174.093 174.600 -0.610 0.000 1.083 82 S CA -0.738 57.052 58.200 -0.683 0.000 1.025 82 S CB 1.275 63.874 63.200 -1.002 0.000 1.056 82 S HN 0.398 nan 8.310 nan 0.000 0.494 83 I N 2.555 122.958 120.570 -0.279 0.000 2.534 83 I HA 0.483 4.652 4.170 -0.001 0.000 0.288 83 I C -1.213 174.860 176.117 -0.072 0.000 1.077 83 I CA -0.436 60.817 61.300 -0.078 0.000 1.051 83 I CB 1.695 39.671 38.000 -0.039 0.000 1.234 83 I HN 0.418 nan 8.210 nan 0.000 0.425 84 I N 5.052 125.603 120.570 -0.031 0.000 2.436 84 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 84 I C -0.132 175.986 176.117 0.003 0.000 1.010 84 I CA -0.381 60.852 61.300 -0.111 0.000 1.098 84 I CB 2.319 40.069 38.000 -0.417 0.000 1.266 84 I HN 0.604 nan 8.210 nan 0.000 0.434 85 T N 3.237 117.788 114.554 -0.005 0.000 2.924 85 T HA 0.633 4.983 4.350 -0.001 0.000 0.291 85 T C -0.816 173.893 174.700 0.014 0.000 1.045 85 T CA -0.816 61.298 62.100 0.024 0.000 1.015 85 T CB 2.282 71.161 68.868 0.019 0.000 1.103 85 T HN 0.285 nan 8.240 nan 0.000 0.496 86 L N 2.038 123.280 121.223 0.032 0.000 2.262 86 L HA 0.556 4.896 4.340 -0.001 0.000 0.288 86 L C -1.328 175.564 176.870 0.038 0.000 1.035 86 L CA -0.127 54.734 54.840 0.035 0.000 0.820 86 L CB 0.205 42.297 42.059 0.055 0.000 1.204 86 L HN 0.669 nan 8.230 nan 0.000 0.424 87 D N 4.500 124.920 120.400 0.035 0.000 2.696 87 D HA 0.445 5.084 4.640 -0.001 0.000 0.251 87 D C 0.662 176.988 176.300 0.043 0.000 1.188 87 D CA 0.251 54.271 54.000 0.034 0.000 0.876 87 D CB 1.974 42.786 40.800 0.021 0.000 1.334 87 D HN 0.783 nan 8.370 nan 0.000 0.540 88 G N 1.753 110.578 108.800 0.043 0.000 2.283 88 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.280 88 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.280 88 G C 1.060 175.997 174.900 0.062 0.000 1.029 88 G CA 0.737 45.863 45.100 0.043 0.000 0.840 88 G HN 1.261 nan 8.290 nan 0.000 0.505 89 G N -2.546 106.305 108.800 0.086 0.000 2.159 89 G HA2 0.218 4.178 3.960 -0.001 0.000 0.256 89 G HA3 0.218 4.178 3.960 -0.001 0.000 0.256 89 G C 0.572 175.610 174.900 0.230 0.000 0.977 89 G CA 1.228 46.406 45.100 0.130 0.000 0.652 89 G HN 2.356 nan 8.290 nan 0.000 0.531 90 A N -0.311 122.609 122.820 0.168 0.000 2.355 90 A HA 0.846 5.166 4.320 -0.001 0.000 0.324 90 A C -0.060 177.533 177.584 0.015 0.000 1.117 90 A CA -0.678 51.459 52.037 0.166 0.000 0.785 90 A CB 1.161 20.216 19.000 0.093 0.000 1.254 90 A HN 0.720 nan 8.150 nan 0.000 0.453 91 L N 2.208 123.334 121.223 -0.161 0.000 2.260 91 L HA 0.381 4.721 4.340 -0.001 0.000 0.289 91 L C -0.805 175.981 176.870 -0.140 0.000 1.057 91 L CA -0.531 54.173 54.840 -0.226 0.000 0.811 91 L CB 1.179 42.965 42.059 -0.454 0.000 1.184 91 L HN 0.417 nan 8.230 nan 0.000 0.429 92 V N 4.066 123.929 119.914 -0.086 0.000 2.347 92 V HA 0.282 4.401 4.120 -0.001 0.000 0.280 92 V C -0.020 176.025 176.094 -0.081 0.000 1.021 92 V CA -0.522 61.738 62.300 -0.066 0.000 0.847 92 V CB 1.387 33.191 31.823 -0.031 0.000 0.990 92 V HN 0.748 nan 8.190 nan 0.000 0.444 93 Q N 3.946 123.690 119.800 -0.094 0.000 2.293 93 Q HA 0.704 5.044 4.340 -0.001 0.000 0.261 93 Q C -1.660 174.301 176.000 -0.065 0.000 0.960 93 Q CA -0.485 55.252 55.803 -0.110 0.000 0.882 93 Q CB 2.171 30.822 28.738 -0.145 0.000 1.275 93 Q HN 0.578 nan 8.270 nan 0.000 0.445 94 V N 4.165 124.039 119.914 -0.068 0.000 2.487 94 V HA 0.353 4.473 4.120 -0.001 0.000 0.298 94 V C -0.765 175.303 176.094 -0.043 0.000 1.028 94 V CA -0.712 61.572 62.300 -0.025 0.000 0.860 94 V CB 1.768 33.581 31.823 -0.015 0.000 0.991 94 V HN 0.828 nan 8.190 nan 0.000 0.427 95 Q N 3.760 123.577 119.800 0.029 0.000 2.316 95 Q HA 0.606 4.945 4.340 -0.001 0.000 0.264 95 Q C -1.078 175.062 176.000 0.234 0.000 0.987 95 Q CA -0.684 55.146 55.803 0.045 0.000 0.852 95 Q CB 2.826 31.566 28.738 0.003 0.000 1.287 95 Q HN 0.593 nan 8.270 nan 0.000 0.448 96 K N 2.410 122.934 120.400 0.208 0.000 2.324 96 K HA 0.626 4.945 4.320 -0.001 0.000 0.253 96 K C -1.482 175.338 176.600 0.366 0.000 0.932 96 K CA -0.689 55.740 56.287 0.237 0.000 0.799 96 K CB 1.715 34.250 32.500 0.059 0.000 1.154 96 K HN 0.638 nan 8.250 nan 0.000 0.425 97 W N 1.398 122.667 121.300 -0.052 0.000 3.707 97 W HA 0.278 4.937 4.660 -0.001 0.000 0.294 97 W C -1.320 175.176 176.519 -0.038 0.000 1.248 97 W CA -0.778 56.539 57.345 -0.046 0.000 1.217 97 W CB 0.599 30.032 29.460 -0.046 0.000 1.306 97 W HN 0.554 nan 8.180 nan 0.000 0.532 98 D N 2.948 123.280 120.400 -0.112 0.000 2.686 98 D HA -0.159 4.481 4.640 -0.001 0.000 0.235 98 D C 1.447 177.567 176.300 -0.301 0.000 1.160 98 D CA 2.722 56.604 54.000 -0.198 0.000 0.645 98 D CB -1.210 39.487 40.800 -0.171 0.000 1.039 98 D HN 1.728 nan 8.370 nan 0.000 0.423 99 G N -0.717 107.935 108.800 -0.247 0.000 2.184 99 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.264 99 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.264 99 G C 0.393 175.099 174.900 -0.324 0.000 0.975 99 G CA 1.047 46.009 45.100 -0.229 0.000 0.642 99 G HN 0.521 nan 8.290 nan 0.000 0.536 100 K N -0.024 120.036 120.400 -0.567 0.000 2.238 100 K HA 0.759 5.078 4.320 -0.001 0.000 0.239 100 K C 0.046 176.297 176.600 -0.582 0.000 0.987 100 K CA -0.031 55.831 56.287 -0.709 0.000 0.857 100 K CB 1.877 33.636 32.500 -1.235 0.000 1.154 100 K HN 0.553 nan 8.250 nan 0.000 0.439 101 S N -0.620 114.881 115.700 -0.332 0.000 2.550 101 S HA 0.512 4.981 4.470 -0.001 0.000 0.270 101 S C -1.106 173.587 174.600 0.155 0.000 1.145 101 S CA -0.754 57.450 58.200 0.006 0.000 0.852 101 S CB 2.071 65.271 63.200 -0.000 0.000 1.119 101 S HN 0.532 nan 8.310 nan 0.000 0.465 102 T N 0.927 115.655 114.554 0.291 0.000 2.916 102 T HA 0.715 5.064 4.350 -0.001 0.000 0.305 102 T C -1.333 173.476 174.700 0.181 0.000 1.119 102 T CA -0.252 62.011 62.100 0.273 0.000 1.008 102 T CB 1.878 70.982 68.868 0.393 0.000 1.129 102 T HN 0.807 nan 8.240 nan 0.000 0.480 103 T N 4.113 118.755 114.554 0.145 0.000 2.829 103 T HA 0.663 5.012 4.350 -0.001 0.000 0.280 103 T C -0.524 174.202 174.700 0.042 0.000 0.999 103 T CA -0.478 61.665 62.100 0.071 0.000 0.983 103 T CB 0.620 69.516 68.868 0.045 0.000 0.968 103 T HN 0.510 nan 8.240 nan 0.000 0.446 104 I N 3.131 123.698 120.570 -0.004 0.000 2.439 104 I HA 0.377 4.547 4.170 -0.001 0.000 0.283 104 I C -0.077 176.001 176.117 -0.066 0.000 1.023 104 I CA -0.757 60.514 61.300 -0.048 0.000 1.100 104 I CB 1.530 39.499 38.000 -0.051 0.000 1.238 104 I HN 0.290 nan 8.210 nan 0.000 0.445 105 K N 6.627 126.988 120.400 -0.064 0.000 2.206 105 K HA 0.616 4.935 4.320 -0.001 0.000 0.264 105 K C -0.677 175.878 176.600 -0.075 0.000 0.967 105 K CA -0.821 55.429 56.287 -0.062 0.000 0.844 105 K CB 2.005 34.486 32.500 -0.032 0.000 1.099 105 K HN 0.472 nan 8.250 nan 0.000 0.441 106 R N 3.072 123.511 120.500 -0.103 0.000 2.360 106 R HA 0.257 4.597 4.340 -0.001 0.000 0.318 106 R C -0.628 175.706 176.300 0.056 0.000 0.950 106 R CA -0.706 55.332 56.100 -0.103 0.000 0.837 106 R CB 1.474 31.622 30.300 -0.254 0.000 1.165 106 R HN 0.645 nan 8.270 nan 0.000 0.458 107 K N 1.320 121.807 120.400 0.145 0.000 2.509 107 K HA 0.534 4.854 4.320 -0.001 0.000 0.266 107 K C -0.691 175.943 176.600 0.058 0.000 0.987 107 K CA -1.256 55.163 56.287 0.220 0.000 0.868 107 K CB 1.748 34.305 32.500 0.094 0.000 1.421 107 K HN 0.090 nan 8.250 nan 0.000 0.444 108 R N 1.097 121.552 120.500 -0.075 0.000 2.428 108 R HA 0.303 4.642 4.340 -0.001 0.000 0.294 108 R C -1.103 175.152 176.300 -0.075 0.000 1.000 108 R CA -0.497 55.495 56.100 -0.180 0.000 0.960 108 R CB 0.769 30.889 30.300 -0.301 0.000 1.076 108 R HN 0.798 nan 8.270 nan 0.000 0.475 109 D N 1.240 121.610 120.400 -0.051 0.000 2.402 109 D HA 0.334 4.974 4.640 -0.001 0.000 0.252 109 D C 0.718 177.019 176.300 0.002 0.000 1.294 109 D CA 0.516 54.506 54.000 -0.017 0.000 0.948 109 D CB 0.950 41.746 40.800 -0.006 0.000 1.202 109 D HN 0.663 nan 8.370 nan 0.000 0.561 110 G N 4.781 113.581 108.800 0.001 0.000 2.565 110 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.295 110 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.295 110 G C 0.596 175.516 174.900 0.033 0.000 1.165 110 G CA 0.713 45.822 45.100 0.015 0.000 0.977 110 G HN 0.598 nan 8.290 nan 0.000 0.546 111 D N 1.044 121.480 120.400 0.060 0.000 2.340 111 D HA 0.240 4.880 4.640 -0.001 0.000 0.217 111 D C 0.772 177.198 176.300 0.210 0.000 1.081 111 D CA 0.474 54.538 54.000 0.106 0.000 0.842 111 D CB 0.218 41.062 40.800 0.073 0.000 0.934 111 D HN 0.432 nan 8.370 nan 0.000 0.511 112 K N 0.362 120.856 120.400 0.155 0.000 2.168 112 K HA 0.524 4.843 4.320 -0.001 0.000 0.239 112 K C -0.555 176.045 176.600 -0.000 0.000 0.999 112 K CA -0.960 55.435 56.287 0.180 0.000 0.900 112 K CB 2.223 34.783 32.500 0.100 0.000 1.111 112 K HN 0.078 nan 8.250 nan 0.000 0.452 113 L N 1.065 122.200 121.223 -0.148 0.000 2.349 113 L HA 0.363 4.702 4.340 -0.001 0.000 0.278 113 L C -1.293 175.503 176.870 -0.123 0.000 0.996 113 L CA -0.821 53.764 54.840 -0.426 0.000 0.825 113 L CB 1.545 42.870 42.059 -1.223 0.000 1.243 113 L HN 0.178 nan 8.230 nan 0.000 0.412 114 V N 5.527 125.398 119.914 -0.072 0.000 2.435 114 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 114 V C -0.286 175.795 176.094 -0.021 0.000 1.030 114 V CA -0.586 61.711 62.300 -0.006 0.000 0.881 114 V CB 1.893 33.713 31.823 -0.005 0.000 0.983 114 V HN 0.482 nan 8.190 nan 0.000 0.445 115 V N 4.582 124.497 119.914 0.002 0.000 2.409 115 V HA 0.498 4.618 4.120 -0.001 0.000 0.291 115 V C -0.014 176.049 176.094 -0.052 0.000 1.020 115 V CA -0.425 61.850 62.300 -0.041 0.000 0.848 115 V CB 1.539 33.339 31.823 -0.040 0.000 0.990 115 V HN 0.987 nan 8.190 nan 0.000 0.430 119 M N 4.617 124.412 119.600 0.324 0.000 2.149 119 M HA 0.597 5.077 4.480 -0.001 0.000 0.273 119 M C -0.270 176.088 176.300 0.097 0.000 0.972 119 M CA -0.331 55.082 55.300 0.189 0.000 0.984 119 M CB 1.201 33.826 32.600 0.040 0.000 1.699 119 M HN 0.617 nan 8.290 nan 0.000 0.462 120 K N 4.084 124.521 120.400 0.061 0.000 3.278 120 K HA -0.202 4.117 4.320 -0.001 0.000 0.270 120 K C 0.810 177.434 176.600 0.039 0.000 0.955 120 K CA 0.893 57.198 56.287 0.030 0.000 0.723 120 K CB -2.068 30.435 32.500 0.004 0.000 1.382 120 K HN 1.384 nan 8.250 nan 0.000 0.461 121 G N -1.430 107.401 108.800 0.052 0.000 2.320 121 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.242 121 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.242 121 G C 0.263 175.203 174.900 0.067 0.000 1.033 121 G CA 0.067 45.197 45.100 0.049 0.000 0.620 121 G HN 0.311 nan 8.290 nan 0.000 0.517 122 V N 3.018 122.985 119.914 0.089 0.000 2.470 122 V HA 0.533 4.653 4.120 -0.001 0.000 0.276 122 V C 0.835 177.029 176.094 0.166 0.000 1.040 122 V CA 0.671 63.040 62.300 0.116 0.000 1.008 122 V CB 0.932 32.825 31.823 0.118 0.000 0.990 122 V HN 0.830 nan 8.190 nan 0.000 0.477 123 T N 1.548 116.176 114.554 0.124 0.000 2.807 123 T HA 0.606 4.955 4.350 -0.001 0.000 0.279 123 T C -0.337 174.414 174.700 0.085 0.000 0.993 123 T CA -0.623 61.535 62.100 0.097 0.000 0.970 123 T CB 1.664 70.566 68.868 0.056 0.000 0.950 123 T HN 0.555 nan 8.240 nan 0.000 0.441 124 S N 1.805 117.528 115.700 0.038 0.000 2.503 124 S HA 0.704 5.173 4.470 -0.001 0.000 0.301 124 S C -0.689 173.904 174.600 -0.013 0.000 1.087 124 S CA -0.511 57.719 58.200 0.049 0.000 1.042 124 S CB 1.095 64.363 63.200 0.114 0.000 1.043 124 S HN 0.850 nan 8.310 nan 0.000 0.489 125 T N 4.706 119.262 114.554 0.004 0.000 2.840 125 T HA 0.509 4.858 4.350 -0.001 0.000 0.287 125 T C -0.800 173.874 174.700 -0.044 0.000 0.991 125 T CA -0.607 61.480 62.100 -0.022 0.000 0.964 125 T CB 0.974 69.837 68.868 -0.007 0.000 0.954 125 T HN 0.588 nan 8.240 nan 0.000 0.438 126 R N 1.850 122.313 120.500 -0.062 0.000 2.480 126 R HA 0.687 5.026 4.340 -0.001 0.000 0.306 126 R C -1.073 175.207 176.300 -0.033 0.000 0.958 126 R CA -0.732 55.305 56.100 -0.106 0.000 0.861 126 R CB 1.957 32.153 30.300 -0.174 0.000 1.171 126 R HN 0.369 nan 8.270 nan 0.000 0.445 127 V N 4.025 123.878 119.914 -0.102 0.000 2.435 127 V HA 0.420 4.540 4.120 -0.001 0.000 0.290 127 V C -0.857 175.172 176.094 -0.107 0.000 1.030 127 V CA -0.687 61.597 62.300 -0.025 0.000 0.881 127 V CB 1.052 32.862 31.823 -0.021 0.000 0.983 127 V HN 0.585 nan 8.190 nan 0.000 0.445 128 Y N 2.477 122.779 120.300 0.003 0.000 2.485 128 Y HA 0.607 5.156 4.550 -0.001 0.000 0.345 128 Y C 0.345 176.400 175.900 0.258 0.000 0.998 128 Y CA -0.917 57.249 58.100 0.110 0.000 1.059 128 Y CB 1.918 40.443 38.460 0.109 0.000 1.234 128 Y HN 0.766 nan 8.280 nan 0.000 0.461 129 E N 1.591 122.059 120.200 0.447 0.000 2.336 129 E HA 0.587 4.936 4.350 -0.001 0.000 0.267 129 E C -1.136 175.645 176.600 0.303 0.000 0.906 129 E CA -1.293 55.337 56.400 0.383 0.000 0.781 129 E CB 1.619 31.417 29.700 0.164 0.000 1.261 129 E HN 0.511 nan 8.360 nan 0.000 0.436 130 R N 0.763 121.253 120.500 -0.017 0.000 2.570 130 R HA 0.280 4.619 4.340 -0.001 0.000 0.277 130 R C 0.140 176.332 176.300 -0.180 0.000 1.039 130 R CA 0.262 56.120 56.100 -0.404 0.000 1.065 130 R CB 0.690 30.669 30.300 -0.534 0.000 0.964 130 R HN 0.644 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.704 122.820 -0.193 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 131 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486