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 1cnt_1_4 DATA FIRST_RESID 12 DATA SEQUENCE HRRDLCSRSI WLARKIRSDL TALTESYVKH QGLXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXELTEAE RLQENLQAYR TFHVLLARLL EDQQXXXXXX EGDFHQAIHT DATA SEQUENCE LLLQVAAFAY QIEELMILLE YKIPRNXXXX XXXXXXXXXX XXKKLWGLKV DATA SEQUENCE LQELSQWTVR SIHDLRFIS 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.316 175.328 -0.020 0.000 0.993 12 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 12 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 13 R N 1.184 121.269 120.500 -0.691 0.000 2.143 13 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 13 R C 2.154 178.324 176.300 -0.217 0.000 1.126 13 R CA 2.325 58.169 56.100 -0.426 0.000 0.927 13 R CB -0.354 29.664 30.300 -0.469 0.000 0.860 13 R HN 0.614 nan 8.270 nan 0.000 0.433 14 R N 0.471 120.874 120.500 -0.161 0.000 2.113 14 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 14 R C 1.534 177.846 176.300 0.020 0.000 1.142 14 R CA 2.205 58.308 56.100 0.005 0.000 0.953 14 R CB -0.336 30.032 30.300 0.114 0.000 0.860 14 R HN 0.296 nan 8.270 nan 0.000 0.438 15 D N 0.308 120.734 120.400 0.044 0.000 2.097 15 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 15 D C 2.045 178.347 176.300 0.002 0.000 0.989 15 D CA 1.240 55.256 54.000 0.027 0.000 0.827 15 D CB -0.119 40.704 40.800 0.039 0.000 0.966 15 D HN 0.298 nan 8.370 nan 0.000 0.456 16 L N 0.433 121.645 121.223 -0.019 0.000 2.042 16 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 16 L C 2.821 179.667 176.870 -0.040 0.000 1.076 16 L CA 0.831 55.648 54.840 -0.039 0.000 0.749 16 L CB -0.495 41.527 42.059 -0.061 0.000 0.893 16 L HN 0.137 nan 8.230 nan 0.000 0.432 17 C N -0.835 118.447 119.300 -0.029 0.000 2.436 17 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 17 C C 3.152 178.167 174.990 0.042 0.000 1.241 17 C CA 1.168 60.183 59.018 -0.005 0.000 1.721 17 C CB -0.662 27.077 27.740 -0.001 0.000 2.043 17 C HN 0.514 nan 8.230 nan 0.000 0.472 18 S N 0.513 116.241 115.700 0.047 0.000 2.359 18 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 18 S C 1.912 176.592 174.600 0.134 0.000 1.039 18 S CA 1.523 59.771 58.200 0.080 0.000 1.042 18 S CB -0.366 62.861 63.200 0.046 0.000 0.915 18 S HN 0.611 nan 8.310 nan 0.000 0.439 19 R N 1.057 121.614 120.500 0.096 0.000 2.092 19 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 19 R C 2.650 179.092 176.300 0.237 0.000 1.119 19 R CA 1.460 57.656 56.100 0.159 0.000 0.970 19 R CB -0.468 29.874 30.300 0.070 0.000 0.864 19 R HN 0.262 nan 8.270 nan 0.000 0.440 20 S N 1.055 116.817 115.700 0.103 0.000 2.368 20 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 20 S C 2.001 176.785 174.600 0.306 0.000 1.030 20 S CA 1.064 59.304 58.200 0.068 0.000 0.999 20 S CB -0.176 62.890 63.200 -0.222 0.000 0.844 20 S HN 0.203 nan 8.310 nan 0.000 0.459 21 I N -0.188 120.525 120.570 0.237 0.000 2.142 21 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 21 I C 2.319 178.571 176.117 0.225 0.000 1.078 21 I CA 1.489 62.924 61.300 0.225 0.000 1.343 21 I CB -0.320 37.785 38.000 0.175 0.000 1.046 21 I HN 0.438 nan 8.210 nan 0.000 0.405 22 W N 1.296 122.648 121.300 0.086 0.000 2.363 22 W HA -0.239 4.421 4.660 -0.000 0.000 0.296 22 W C 2.201 178.769 176.519 0.082 0.000 1.212 22 W CA 1.037 58.423 57.345 0.069 0.000 1.260 22 W CB -0.167 29.323 29.460 0.051 0.000 1.131 22 W HN 0.031 nan 8.180 nan 0.000 0.530 23 L N 1.436 122.778 121.223 0.198 0.000 2.046 23 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 23 L C 2.590 179.401 176.870 -0.098 0.000 1.077 23 L CA 2.513 57.367 54.840 0.022 0.000 0.747 23 L CB -1.578 40.676 42.059 0.325 0.000 0.896 23 L HN 0.107 nan 8.230 nan 0.000 0.432 24 A N -0.623 122.207 122.820 0.017 0.000 1.877 24 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 24 A C 2.392 179.894 177.584 -0.136 0.000 1.186 24 A CA 1.711 53.706 52.037 -0.070 0.000 0.620 24 A CB -0.488 18.516 19.000 0.006 0.000 0.822 24 A HN 0.456 nan 8.150 nan 0.000 0.443 25 R N -0.769 119.633 120.500 -0.165 0.000 2.096 25 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 25 R C 2.183 178.298 176.300 -0.308 0.000 1.127 25 R CA 1.185 57.164 56.100 -0.201 0.000 0.968 25 R CB -0.271 29.924 30.300 -0.175 0.000 0.861 25 R HN 0.286 nan 8.270 nan 0.000 0.440 26 K N 1.366 121.454 120.400 -0.520 0.000 2.026 26 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 26 K C 2.045 178.463 176.600 -0.304 0.000 1.048 26 K CA 1.366 57.325 56.287 -0.546 0.000 0.929 26 K CB -0.289 31.678 32.500 -0.888 0.000 0.713 26 K HN 0.152 nan 8.250 nan 0.000 0.439 27 I N 0.369 120.787 120.570 -0.254 0.000 2.163 27 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 27 I C 2.729 178.737 176.117 -0.181 0.000 1.085 27 I CA 1.360 62.544 61.300 -0.193 0.000 1.347 27 I CB -0.273 37.622 38.000 -0.175 0.000 1.044 27 I HN 0.181 nan 8.210 nan 0.000 0.408 28 R N 0.497 120.895 120.500 -0.170 0.000 2.081 28 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 28 R C 2.476 178.703 176.300 -0.122 0.000 1.131 28 R CA 1.943 57.960 56.100 -0.139 0.000 0.960 28 R CB -0.330 29.902 30.300 -0.113 0.000 0.856 28 R HN 0.215 nan 8.270 nan 0.000 0.436 29 S N 0.251 115.873 115.700 -0.130 0.000 2.353 29 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 29 S C 1.274 175.819 174.600 -0.092 0.000 1.035 29 S CA 1.827 59.965 58.200 -0.103 0.000 1.025 29 S CB -0.414 62.716 63.200 -0.115 0.000 0.902 29 S HN 0.438 nan 8.310 nan 0.000 0.440 30 D N 1.322 121.655 120.400 -0.111 0.000 2.104 30 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 30 D C 1.901 178.147 176.300 -0.091 0.000 0.994 30 D CA 0.986 54.929 54.000 -0.096 0.000 0.830 30 D CB -0.538 40.194 40.800 -0.112 0.000 0.959 30 D HN 0.378 nan 8.370 nan 0.000 0.452 31 L N 0.566 121.721 121.223 -0.113 0.000 2.261 31 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 31 L C 2.300 179.123 176.870 -0.077 0.000 1.114 31 L CA 0.959 55.732 54.840 -0.112 0.000 0.777 31 L CB -0.529 41.443 42.059 -0.145 0.000 0.910 31 L HN 0.082 nan 8.230 nan 0.000 0.440 32 T N -0.185 114.330 114.554 -0.065 0.000 2.643 32 T HA -0.188 4.162 4.350 -0.000 0.000 0.264 32 T C 2.029 176.714 174.700 -0.024 0.000 1.045 32 T CA 1.466 63.540 62.100 -0.043 0.000 1.155 32 T CB -0.224 68.622 68.868 -0.038 0.000 0.863 32 T HN 0.474 nan 8.240 nan 0.000 0.420 33 A N 1.232 124.039 122.820 -0.022 0.000 1.858 33 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 33 A C 2.282 179.873 177.584 0.012 0.000 1.190 33 A CA 1.426 53.461 52.037 -0.003 0.000 0.617 33 A CB -1.023 17.974 19.000 -0.004 0.000 0.827 33 A HN 0.387 nan 8.150 nan 0.000 0.443 34 L N -0.058 121.163 121.223 -0.003 0.000 2.043 34 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 34 L C 2.500 179.423 176.870 0.087 0.000 1.075 34 L CA 2.798 57.653 54.840 0.025 0.000 0.752 34 L CB -0.928 41.097 42.059 -0.058 0.000 0.891 34 L HN 0.410 nan 8.230 nan 0.000 0.432 35 T N -0.737 113.837 114.554 0.032 0.000 2.746 35 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 35 T C 1.695 176.452 174.700 0.094 0.000 1.039 35 T CA 1.672 63.804 62.100 0.053 0.000 1.142 35 T CB -0.215 68.646 68.868 -0.011 0.000 0.866 35 T HN 0.487 nan 8.240 nan 0.000 0.444 36 E N 0.761 120.995 120.200 0.056 0.000 2.051 36 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 36 E C 2.485 179.114 176.600 0.048 0.000 0.991 36 E CA 1.130 57.559 56.400 0.047 0.000 0.799 36 E CB -0.210 29.509 29.700 0.031 0.000 0.748 36 E HN 0.305 nan 8.360 nan 0.000 0.449 37 S N -0.262 115.462 115.700 0.040 0.000 2.399 37 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 37 S C 1.817 176.295 174.600 -0.202 0.000 1.022 37 S CA 1.007 59.164 58.200 -0.071 0.000 0.983 37 S CB -0.227 62.955 63.200 -0.030 0.000 0.803 37 S HN 0.384 nan 8.310 nan 0.000 0.480 38 Y N 1.514 121.772 120.300 -0.070 0.000 2.184 38 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 38 Y C 2.190 178.048 175.900 -0.070 0.000 1.129 38 Y CA 1.619 59.674 58.100 -0.074 0.000 1.144 38 Y CB -0.548 37.971 38.460 0.098 0.000 0.995 38 Y HN 0.081 nan 8.280 nan 0.000 0.513 39 V N 0.863 120.842 119.914 0.108 0.000 2.332 39 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 39 V C 2.344 178.407 176.094 -0.051 0.000 1.055 39 V CA 2.370 64.694 62.300 0.040 0.000 1.038 39 V CB -0.681 31.194 31.823 0.087 0.000 0.651 39 V HN 0.324 nan 8.190 nan 0.000 0.450 40 K N -0.261 120.125 120.400 -0.023 0.000 2.001 40 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 40 K C 2.027 178.617 176.600 -0.017 0.000 1.048 40 K CA 1.607 57.898 56.287 0.007 0.000 0.932 40 K CB -0.354 32.194 32.500 0.081 0.000 0.715 40 K HN 0.609 nan 8.250 nan 0.000 0.437 41 H N -0.556 118.335 119.070 -0.299 0.000 2.568 41 H HA -0.002 4.554 4.556 -0.000 0.000 0.275 41 H C 0.673 175.767 175.328 -0.390 0.000 1.028 41 H CA 0.211 56.029 56.048 -0.384 0.000 1.173 41 H CB 0.529 29.906 29.762 -0.642 0.000 1.335 41 H HN 0.283 nan 8.280 nan 0.000 0.614 42 Q N -1.021 118.629 119.800 -0.250 0.000 2.140 42 Q HA 0.139 4.479 4.340 -0.000 0.000 0.227 42 Q C 1.527 177.443 176.000 -0.140 0.000 0.798 42 Q CA 0.494 56.141 55.803 -0.259 0.000 0.987 42 Q CB 2.012 30.482 28.738 -0.447 0.000 1.161 42 Q HN 0.621 nan 8.270 nan 0.000 0.480 43 G N 1.398 110.135 108.800 -0.106 0.000 3.909 43 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 43 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 43 G C 0.403 175.279 174.900 -0.040 0.000 1.404 43 G CA 0.311 45.372 45.100 -0.065 0.000 0.905 43 G HN 0.289 nan 8.290 nan 0.000 0.589 67 L N 2.131 123.273 121.223 -0.136 0.000 2.513 67 L HA 0.388 4.728 4.340 -0.000 0.000 0.261 67 L C 0.227 177.076 176.870 -0.034 0.000 0.945 67 L CA -0.681 54.109 54.840 -0.083 0.000 0.848 67 L CB 1.874 43.869 42.059 -0.106 0.000 1.334 67 L HN 0.552 nan 8.230 nan 0.000 0.407 68 T N -2.737 111.827 114.554 0.016 0.000 2.926 68 T HA 0.139 4.489 4.350 -0.000 0.000 0.307 68 T C 1.003 175.752 174.700 0.081 0.000 1.059 68 T CA -0.217 61.924 62.100 0.068 0.000 1.122 68 T CB 1.183 70.085 68.868 0.057 0.000 0.972 68 T HN 0.800 nan 8.240 nan 0.000 0.545 69 E N 1.928 122.227 120.200 0.164 0.000 2.068 69 E HA -0.313 4.037 4.350 -0.000 0.000 0.207 69 E C 2.348 178.975 176.600 0.045 0.000 1.032 69 E CA 1.678 58.189 56.400 0.185 0.000 0.839 69 E CB -0.617 29.244 29.700 0.268 0.000 0.758 69 E HN 0.863 nan 8.360 nan 0.000 0.457 70 A N 0.825 123.592 122.820 -0.089 0.000 1.892 70 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 70 A C 2.076 179.524 177.584 -0.226 0.000 1.188 70 A CA 2.063 53.804 52.037 -0.493 0.000 0.631 70 A CB -0.822 17.811 19.000 -0.613 0.000 0.822 70 A HN 0.497 nan 8.150 nan 0.000 0.447 71 E N -0.704 119.438 120.200 -0.098 0.000 2.085 71 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 71 E C 2.361 178.959 176.600 -0.003 0.000 0.994 71 E CA 1.388 57.764 56.400 -0.039 0.000 0.801 71 E CB -0.066 29.626 29.700 -0.014 0.000 0.743 71 E HN 0.617 nan 8.360 nan 0.000 0.453 72 R N -0.019 120.484 120.500 0.005 0.000 2.062 72 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 72 R C 2.605 178.950 176.300 0.075 0.000 1.136 72 R CA 1.136 57.261 56.100 0.043 0.000 0.948 72 R CB -0.424 29.894 30.300 0.031 0.000 0.845 72 R HN 0.221 nan 8.270 nan 0.000 0.430 73 L N 1.445 122.685 121.223 0.028 0.000 1.989 73 L HA -0.281 4.059 4.340 -0.000 0.000 0.211 73 L C 2.964 179.850 176.870 0.027 0.000 1.071 73 L CA 1.786 56.638 54.840 0.020 0.000 0.749 73 L CB -0.758 41.280 42.059 -0.034 0.000 0.890 73 L HN 0.361 nan 8.230 nan 0.000 0.431 74 Q N -0.040 119.748 119.800 -0.019 0.000 2.170 74 Q HA -0.252 4.088 4.340 -0.000 0.000 0.203 74 Q C 1.726 177.766 176.000 0.066 0.000 0.976 74 Q CA 1.783 57.586 55.803 0.000 0.000 0.858 74 Q CB -0.397 28.316 28.738 -0.043 0.000 0.907 74 Q HN 0.567 nan 8.270 nan 0.000 0.433 75 E N 0.895 121.167 120.200 0.121 0.000 2.152 75 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 75 E C 1.608 178.375 176.600 0.279 0.000 0.983 75 E CA 1.070 57.602 56.400 0.220 0.000 0.818 75 E CB 0.028 29.909 29.700 0.302 0.000 0.758 75 E HN 0.488 nan 8.360 nan 0.000 0.467 76 N N 0.470 119.353 118.700 0.305 0.000 2.188 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 76 N C 1.661 177.299 175.510 0.214 0.000 1.018 76 N CA 0.437 53.687 53.050 0.334 0.000 0.858 76 N CB 0.003 38.717 38.487 0.378 0.000 0.989 76 N HN 0.019 nan 8.380 nan 0.000 0.426 77 L N 1.231 122.538 121.223 0.141 0.000 2.017 77 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 77 L C 2.283 179.210 176.870 0.095 0.000 1.073 77 L CA 1.725 56.630 54.840 0.108 0.000 0.745 77 L CB -0.710 41.383 42.059 0.057 0.000 0.894 77 L HN 0.238 nan 8.230 nan 0.000 0.432 78 Q N -0.920 118.909 119.800 0.048 0.000 2.050 78 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 78 Q C 2.141 178.088 176.000 -0.088 0.000 0.980 78 Q CA 1.889 57.689 55.803 -0.005 0.000 0.840 78 Q CB -0.247 28.490 28.738 -0.003 0.000 0.898 78 Q HN 0.635 nan 8.270 nan 0.000 0.424 79 A N -0.082 122.621 122.820 -0.195 0.000 1.883 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 79 A C 1.749 179.172 177.584 -0.268 0.000 1.186 79 A CA 1.577 53.299 52.037 -0.525 0.000 0.624 79 A CB -1.049 17.107 19.000 -1.407 0.000 0.822 79 A HN 0.579 nan 8.150 nan 0.000 0.444 80 Y N -0.350 119.853 120.300 -0.162 0.000 2.314 80 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 80 Y C 2.597 178.521 175.900 0.041 0.000 1.129 80 Y CA 1.267 59.375 58.100 0.013 0.000 1.201 80 Y CB -0.330 38.149 38.460 0.032 0.000 0.999 80 Y HN 0.238 nan 8.280 nan 0.000 0.541 81 R N -0.811 119.764 120.500 0.124 0.000 2.075 81 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 81 R C 2.167 178.495 176.300 0.047 0.000 1.126 81 R CA 1.883 58.027 56.100 0.074 0.000 0.963 81 R CB -0.668 29.658 30.300 0.043 0.000 0.858 81 R HN 0.222 nan 8.270 nan 0.000 0.435 82 T N 0.864 115.381 114.554 -0.062 0.000 2.643 82 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 82 T C 1.468 176.082 174.700 -0.145 0.000 1.045 82 T CA 1.394 63.405 62.100 -0.148 0.000 1.155 82 T CB -0.356 68.322 68.868 -0.318 0.000 0.863 82 T HN 0.049 nan 8.240 nan 0.000 0.420 83 F N 1.186 121.012 119.950 -0.206 0.000 2.147 83 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 83 F C 2.486 178.195 175.800 -0.152 0.000 1.084 83 F CA 1.250 59.091 58.000 -0.265 0.000 1.268 83 F CB -0.748 37.967 39.000 -0.476 0.000 1.009 83 F HN 0.375 nan 8.300 nan 0.000 0.486 84 H N -0.253 118.841 119.070 0.040 0.000 2.321 84 H HA -0.114 4.441 4.556 -0.000 0.000 0.300 84 H C 2.269 177.610 175.328 0.022 0.000 1.087 84 H CA 2.005 58.063 56.048 0.016 0.000 1.319 84 H CB -0.235 29.536 29.762 0.014 0.000 1.379 84 H HN 0.120 nan 8.280 nan 0.000 0.501 85 V N 1.021 121.002 119.914 0.113 0.000 2.515 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 85 V C 2.681 178.806 176.094 0.053 0.000 1.058 85 V CA 1.030 63.377 62.300 0.077 0.000 1.064 85 V CB -0.478 31.400 31.823 0.090 0.000 0.675 85 V HN 0.207 nan 8.190 nan 0.000 0.461 86 L N -1.087 120.164 121.223 0.047 0.000 2.131 86 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 86 L C 2.148 179.040 176.870 0.037 0.000 1.087 86 L CA 1.472 56.376 54.840 0.106 0.000 0.767 86 L CB -0.753 41.279 42.059 -0.044 0.000 0.917 86 L HN 0.193 nan 8.230 nan 0.000 0.441 87 L N -0.694 120.489 121.223 -0.068 0.000 2.093 87 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 87 L C 2.652 179.455 176.870 -0.112 0.000 1.085 87 L CA 1.845 56.610 54.840 -0.125 0.000 0.755 87 L CB -1.852 40.094 42.059 -0.189 0.000 0.904 87 L HN 0.249 nan 8.230 nan 0.000 0.435 88 A N -0.437 122.295 122.820 -0.147 0.000 1.877 88 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 88 A C 2.551 180.134 177.584 -0.002 0.000 1.186 88 A CA 1.780 53.756 52.037 -0.102 0.000 0.620 88 A CB -0.526 18.405 19.000 -0.115 0.000 0.822 88 A HN 0.347 nan 8.150 nan 0.000 0.443 89 R N -0.597 119.934 120.500 0.051 0.000 2.081 89 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 89 R C 2.152 178.537 176.300 0.141 0.000 1.131 89 R CA 1.566 57.727 56.100 0.101 0.000 0.960 89 R CB -0.415 29.981 30.300 0.159 0.000 0.856 89 R HN 0.543 nan 8.270 nan 0.000 0.436 90 L N 0.731 122.066 121.223 0.186 0.000 2.083 90 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 90 L C 2.192 179.123 176.870 0.103 0.000 1.083 90 L CA 1.046 56.002 54.840 0.194 0.000 0.752 90 L CB -0.224 41.896 42.059 0.101 0.000 0.899 90 L HN 0.309 nan 8.230 nan 0.000 0.433 91 L N -0.186 121.042 121.223 0.009 0.000 2.027 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 91 L C 2.517 179.387 176.870 0.000 0.000 1.074 91 L CA 1.698 56.497 54.840 -0.068 0.000 0.745 91 L CB -0.715 41.278 42.059 -0.109 0.000 0.898 91 L HN 0.231 nan 8.230 nan 0.000 0.433 92 E N -0.068 120.155 120.200 0.040 0.000 2.114 92 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 92 E C 1.937 178.582 176.600 0.074 0.000 1.008 92 E CA 1.717 58.153 56.400 0.061 0.000 0.810 92 E CB -0.480 29.251 29.700 0.051 0.000 0.739 92 E HN 0.612 nan 8.360 nan 0.000 0.456 93 D N 0.098 120.548 120.400 0.083 0.000 2.183 93 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 93 D C 1.938 178.306 176.300 0.113 0.000 0.969 93 D CA 0.600 54.656 54.000 0.092 0.000 0.842 93 D CB 0.173 41.036 40.800 0.105 0.000 0.957 93 D HN 0.164 nan 8.370 nan 0.000 0.484 94 Q N 0.507 120.383 119.800 0.126 0.000 2.123 94 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 94 Q C 1.388 177.534 176.000 0.244 0.000 0.966 94 Q CA 0.390 56.295 55.803 0.169 0.000 0.845 94 Q CB -0.253 28.573 28.738 0.147 0.000 0.907 94 Q HN 0.494 nan 8.270 nan 0.000 0.439 103 G N 0.541 109.414 108.800 0.121 0.000 2.464 103 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 103 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 103 G C 0.802 175.787 174.900 0.142 0.000 1.218 103 G CA 1.391 46.545 45.100 0.091 0.000 0.794 103 G HN 0.468 nan 8.290 nan 0.000 0.542 104 D N -0.078 120.415 120.400 0.155 0.000 2.117 104 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 104 D C 1.978 178.369 176.300 0.151 0.000 0.987 104 D CA 0.459 54.542 54.000 0.137 0.000 0.829 104 D CB -0.366 40.512 40.800 0.131 0.000 0.961 104 D HN 0.227 nan 8.370 nan 0.000 0.460 105 F N 1.149 121.148 119.950 0.081 0.000 2.134 105 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 105 F C 2.373 178.179 175.800 0.010 0.000 1.097 105 F CA 1.659 59.672 58.000 0.022 0.000 1.264 105 F CB -0.221 38.796 39.000 0.028 0.000 1.001 105 F HN 0.139 nan 8.300 nan 0.000 0.479 106 H N -0.988 118.017 119.070 -0.108 0.000 2.395 106 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 106 H C 2.242 177.298 175.328 -0.453 0.000 1.070 106 H CA 1.384 57.232 56.048 -0.334 0.000 1.356 106 H CB -0.231 29.442 29.762 -0.149 0.000 1.401 106 H HN 0.416 nan 8.280 nan 0.000 0.524 107 Q N 0.914 120.697 119.800 -0.028 0.000 2.050 107 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 107 Q C 2.443 178.412 176.000 -0.052 0.000 0.980 107 Q CA 1.407 57.233 55.803 0.039 0.000 0.840 107 Q CB -0.040 28.748 28.738 0.083 0.000 0.898 107 Q HN 0.394 nan 8.270 nan 0.000 0.424 108 A N 0.901 123.640 122.820 -0.136 0.000 1.933 108 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 108 A C 1.951 179.383 177.584 -0.252 0.000 1.175 108 A CA 1.255 53.191 52.037 -0.169 0.000 0.628 108 A CB -0.510 18.384 19.000 -0.176 0.000 0.814 108 A HN 0.484 nan 8.150 nan 0.000 0.444 109 I N -0.677 119.633 120.570 -0.433 0.000 2.353 109 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 109 I C 2.239 178.222 176.117 -0.224 0.000 1.119 109 I CA 1.254 62.299 61.300 -0.426 0.000 1.417 109 I CB -1.616 36.016 38.000 -0.614 0.000 1.078 109 I HN 0.367 nan 8.210 nan 0.000 0.421 110 H N 0.906 119.891 119.070 -0.142 0.000 2.321 110 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 110 H C 2.473 177.772 175.328 -0.047 0.000 1.087 110 H CA 2.232 58.238 56.048 -0.069 0.000 1.319 110 H CB -0.706 29.043 29.762 -0.021 0.000 1.379 110 H HN 0.392 nan 8.280 nan 0.000 0.501 111 T N -0.625 113.974 114.554 0.075 0.000 2.821 111 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 111 T C 2.183 176.883 174.700 -0.001 0.000 1.046 111 T CA 1.114 63.237 62.100 0.038 0.000 1.139 111 T CB -0.559 68.321 68.868 0.020 0.000 0.871 111 T HN 0.117 nan 8.240 nan 0.000 0.454 112 L N 0.443 121.634 121.223 -0.053 0.000 2.083 112 L HA 0.245 4.585 4.340 -0.000 0.000 0.209 112 L C 2.412 179.252 176.870 -0.050 0.000 1.083 112 L CA 1.421 56.209 54.840 -0.087 0.000 0.752 112 L CB -0.674 41.292 42.059 -0.156 0.000 0.899 112 L HN 0.317 nan 8.230 nan 0.000 0.433 113 L N -1.500 119.708 121.223 -0.025 0.000 2.056 113 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 113 L C 2.397 179.341 176.870 0.124 0.000 1.078 113 L CA 1.142 55.993 54.840 0.019 0.000 0.749 113 L CB -0.418 41.635 42.059 -0.011 0.000 0.901 113 L HN 0.265 nan 8.230 nan 0.000 0.433 114 L N -1.079 120.198 121.223 0.090 0.000 2.093 114 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 114 L C 2.597 179.506 176.870 0.064 0.000 1.085 114 L CA 1.126 56.015 54.840 0.082 0.000 0.755 114 L CB -0.373 41.732 42.059 0.078 0.000 0.904 114 L HN 0.311 nan 8.230 nan 0.000 0.435 115 Q N -0.802 119.033 119.800 0.059 0.000 2.119 115 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 115 Q C 2.347 178.406 176.000 0.099 0.000 0.972 115 Q CA 1.294 57.138 55.803 0.067 0.000 0.847 115 Q CB -0.093 28.652 28.738 0.012 0.000 0.903 115 Q HN 0.311 nan 8.270 nan 0.000 0.433 116 V N 0.826 120.797 119.914 0.095 0.000 2.295 116 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 116 V C 2.235 178.401 176.094 0.120 0.000 1.049 116 V CA 1.869 64.272 62.300 0.173 0.000 1.024 116 V CB -0.983 30.919 31.823 0.131 0.000 0.648 116 V HN 0.423 nan 8.190 nan 0.000 0.447 117 A N 0.016 122.825 122.820 -0.019 0.000 1.883 117 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 117 A C 2.421 179.624 177.584 -0.634 0.000 1.186 117 A CA 2.220 53.991 52.037 -0.443 0.000 0.624 117 A CB -0.864 17.858 19.000 -0.464 0.000 0.822 117 A HN 0.586 nan 8.150 nan 0.000 0.444 118 A N -1.364 121.308 122.820 -0.247 0.000 1.933 118 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 118 A C 2.042 179.623 177.584 -0.004 0.000 1.175 118 A CA 1.582 53.573 52.037 -0.076 0.000 0.628 118 A CB -0.697 18.350 19.000 0.077 0.000 0.814 118 A HN 0.673 nan 8.150 nan 0.000 0.444 119 F N 0.971 120.866 119.950 -0.092 0.000 2.075 119 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 119 F C 2.562 178.279 175.800 -0.137 0.000 1.113 119 F CA 1.501 59.432 58.000 -0.115 0.000 1.218 119 F CB -0.474 38.407 39.000 -0.199 0.000 0.984 119 F HN 0.246 nan 8.300 nan 0.000 0.472 120 A N -0.472 122.369 122.820 0.035 0.000 1.940 120 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 120 A C 2.023 179.622 177.584 0.025 0.000 1.176 120 A CA 1.764 53.800 52.037 -0.003 0.000 0.631 120 A CB -1.470 17.540 19.000 0.017 0.000 0.814 120 A HN 0.569 nan 8.150 nan 0.000 0.446 121 Y N 0.114 120.385 120.300 -0.049 0.000 2.293 121 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 121 Y C 2.608 178.451 175.900 -0.094 0.000 1.137 121 Y CA 1.024 59.090 58.100 -0.056 0.000 1.202 121 Y CB -0.807 37.636 38.460 -0.029 0.000 0.990 121 Y HN 0.486 nan 8.280 nan 0.000 0.537 122 Q N -1.013 118.782 119.800 -0.009 0.000 2.187 122 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 122 Q C 1.994 177.887 176.000 -0.177 0.000 0.957 122 Q CA 0.709 56.447 55.803 -0.108 0.000 0.857 122 Q CB 0.055 28.691 28.738 -0.170 0.000 0.929 122 Q HN 0.357 nan 8.270 nan 0.000 0.453 123 I N 1.209 121.618 120.570 -0.269 0.000 2.252 123 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 123 I C 1.987 178.060 176.117 -0.074 0.000 1.102 123 I CA 1.387 62.556 61.300 -0.218 0.000 1.385 123 I CB -0.934 36.920 38.000 -0.243 0.000 1.064 123 I HN 0.250 nan 8.210 nan 0.000 0.414 124 E N 0.744 120.928 120.200 -0.027 0.000 2.058 124 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 124 E C 2.064 178.666 176.600 0.003 0.000 0.997 124 E CA 1.350 57.758 56.400 0.013 0.000 0.801 124 E CB -0.089 29.640 29.700 0.047 0.000 0.746 124 E HN 0.526 nan 8.360 nan 0.000 0.450 125 E N 0.447 120.641 120.200 -0.010 0.000 2.085 125 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 125 E C 2.117 178.706 176.600 -0.017 0.000 0.994 125 E CA 0.676 57.066 56.400 -0.016 0.000 0.801 125 E CB -0.053 29.635 29.700 -0.020 0.000 0.743 125 E HN 0.089 nan 8.360 nan 0.000 0.453 126 L N 0.531 121.736 121.223 -0.029 0.000 2.056 126 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 126 L C 2.123 179.012 176.870 0.032 0.000 1.078 126 L CA 1.599 56.425 54.840 -0.022 0.000 0.749 126 L CB -0.192 41.841 42.059 -0.044 0.000 0.901 126 L HN 0.155 nan 8.230 nan 0.000 0.433 127 M N -1.347 118.290 119.600 0.063 0.000 2.086 127 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 127 M C 2.111 178.489 176.300 0.129 0.000 1.067 127 M CA 1.471 56.866 55.300 0.160 0.000 1.116 127 M CB -0.447 32.223 32.600 0.116 0.000 1.348 127 M HN 0.206 nan 8.290 nan 0.000 0.407 128 I N 0.344 120.949 120.570 0.060 0.000 2.208 128 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 128 I C 2.466 178.583 176.117 0.000 0.000 1.097 128 I CA 1.477 62.794 61.300 0.030 0.000 1.363 128 I CB -1.310 36.695 38.000 0.009 0.000 1.051 128 I HN 0.312 nan 8.210 nan 0.000 0.413 129 L N 0.232 121.449 121.223 -0.010 0.000 2.131 129 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 129 L C 1.597 178.425 176.870 -0.071 0.000 1.092 129 L CA 1.579 56.397 54.840 -0.038 0.000 0.759 129 L CB -0.314 41.717 42.059 -0.047 0.000 0.903 129 L HN 0.103 nan 8.230 nan 0.000 0.435 130 L N 0.599 121.775 121.223 -0.078 0.000 2.805 130 L HA 0.181 4.521 4.340 -0.000 0.000 0.237 130 L C 0.561 177.193 176.870 -0.398 0.000 1.252 130 L CA 0.001 54.719 54.840 -0.203 0.000 1.064 130 L CB -1.137 40.833 42.059 -0.148 0.000 1.361 130 L HN 0.217 nan 8.230 nan 0.000 0.474 131 E N -1.208 118.863 120.200 -0.215 0.000 2.360 131 E HA -0.289 4.061 4.350 -0.000 0.000 0.238 131 E C -0.769 175.721 176.600 -0.182 0.000 1.186 131 E CA 0.774 57.062 56.400 -0.187 0.000 0.719 131 E CB -1.586 27.993 29.700 -0.201 0.000 1.236 131 E HN 0.268 nan 8.360 nan 0.000 0.386 132 Y N 0.019 120.316 120.300 -0.005 0.000 2.409 132 Y HA 0.404 4.954 4.550 -0.000 0.000 0.339 132 Y C 0.940 176.840 175.900 0.000 0.000 1.033 132 Y CA -1.064 57.036 58.100 0.001 0.000 1.094 132 Y CB 1.314 39.776 38.460 0.003 0.000 1.210 132 Y HN -0.197 nan 8.280 nan 0.000 0.456 133 K N 4.966 125.482 120.400 0.193 0.000 2.201 133 K HA 0.444 4.764 4.320 -0.000 0.000 0.278 133 K C -0.667 175.975 176.600 0.070 0.000 1.027 133 K CA -0.447 55.898 56.287 0.097 0.000 0.909 133 K CB 0.527 33.069 32.500 0.070 0.000 1.062 133 K HN 0.858 nan 8.250 nan 0.000 0.465 134 I N 2.282 122.881 120.570 0.049 0.000 2.428 134 I HA 0.420 4.590 4.170 -0.000 0.000 0.296 134 I C -2.114 174.016 176.117 0.021 0.000 0.985 134 I CA -1.934 59.384 61.300 0.030 0.000 1.260 134 I CB 0.951 38.969 38.000 0.030 0.000 1.389 134 I HN 0.496 nan 8.210 nan 0.000 0.484 135 P HA 0.427 nan 4.420 nan 0.000 0.327 135 P C -0.873 176.437 177.300 0.017 0.000 1.342 135 P CA -0.316 62.793 63.100 0.014 0.000 0.761 135 P CB 0.192 31.898 31.700 0.011 0.000 1.675 136 R N -0.087 120.424 120.500 0.017 0.000 2.508 136 R HA 0.321 4.661 4.340 -0.000 0.000 0.283 136 R C -0.164 176.147 176.300 0.019 0.000 1.120 136 R CA -0.736 55.375 56.100 0.019 0.000 0.958 136 R CB -0.928 29.381 30.300 0.015 0.000 1.215 136 R HN 0.780 nan 8.270 nan 0.000 0.427 155 K N 1.111 121.617 120.400 0.175 0.000 2.211 155 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 155 K C 1.693 178.457 176.600 0.273 0.000 1.050 155 K CA 0.817 57.226 56.287 0.203 0.000 0.945 155 K CB 0.251 32.808 32.500 0.096 0.000 0.732 155 K HN 0.124 nan 8.250 nan 0.000 0.451 156 L N -0.146 121.211 121.223 0.223 0.000 2.249 156 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 156 L C 1.761 178.752 176.870 0.202 0.000 1.090 156 L CA 0.994 55.950 54.840 0.193 0.000 0.802 156 L CB -0.994 41.146 42.059 0.136 0.000 0.947 156 L HN 0.350 nan 8.230 nan 0.000 0.453 157 W N 1.160 122.490 121.300 0.050 0.000 2.321 157 W HA -0.203 4.457 4.660 -0.000 0.000 0.306 157 W C 2.228 178.738 176.519 -0.015 0.000 1.217 157 W CA 2.368 59.723 57.345 0.016 0.000 1.257 157 W CB -0.482 28.988 29.460 0.016 0.000 1.145 157 W HN 0.201 nan 8.180 nan 0.000 0.509 158 G N 0.460 109.357 108.800 0.161 0.000 2.418 158 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 158 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 158 G C 1.377 175.973 174.900 -0.506 0.000 1.158 158 G CA 1.146 46.139 45.100 -0.179 0.000 0.771 158 G HN 0.317 nan 8.290 nan 0.000 0.545 159 L N 0.544 121.585 121.223 -0.303 0.000 2.131 159 L HA 0.074 4.414 4.340 -0.000 0.000 0.210 159 L C 2.702 179.440 176.870 -0.219 0.000 1.092 159 L CA 1.785 56.470 54.840 -0.258 0.000 0.759 159 L CB -0.360 41.715 42.059 0.027 0.000 0.903 159 L HN 0.154 nan 8.230 nan 0.000 0.435 160 K N -1.388 118.890 120.400 -0.204 0.000 2.057 160 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 160 K C 1.946 178.388 176.600 -0.263 0.000 1.050 160 K CA 1.495 57.662 56.287 -0.199 0.000 0.935 160 K CB -0.346 32.039 32.500 -0.191 0.000 0.715 160 K HN 0.212 nan 8.250 nan 0.000 0.439 161 V N 2.295 121.950 119.914 -0.431 0.000 2.255 161 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 161 V C 2.298 178.247 176.094 -0.243 0.000 1.051 161 V CA 1.757 63.830 62.300 -0.378 0.000 1.018 161 V CB -0.530 30.945 31.823 -0.580 0.000 0.641 161 V HN 0.278 nan 8.190 nan 0.000 0.445 162 L N -0.653 120.380 121.223 -0.316 0.000 2.012 162 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 162 L C 2.697 179.434 176.870 -0.221 0.000 1.073 162 L CA 1.841 56.510 54.840 -0.286 0.000 0.748 162 L CB -0.796 41.081 42.059 -0.304 0.000 0.891 162 L HN 0.380 nan 8.230 nan 0.000 0.431 163 Q N -0.354 119.341 119.800 -0.175 0.000 2.084 163 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 163 Q C 2.172 178.122 176.000 -0.084 0.000 0.978 163 Q CA 1.230 56.963 55.803 -0.116 0.000 0.844 163 Q CB -0.022 28.663 28.738 -0.089 0.000 0.898 163 Q HN 0.394 nan 8.270 nan 0.000 0.426 164 E N 0.414 120.587 120.200 -0.046 0.000 2.274 164 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 164 E C 1.870 178.513 176.600 0.072 0.000 0.996 164 E CA 0.434 56.889 56.400 0.092 0.000 0.840 164 E CB 0.019 29.825 29.700 0.176 0.000 0.772 164 E HN 0.209 nan 8.360 nan 0.000 0.491 165 L N 0.358 121.413 121.223 -0.280 0.000 2.068 165 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 165 L C 2.287 178.905 176.870 -0.420 0.000 1.076 165 L CA 1.567 55.898 54.840 -0.849 0.000 0.753 165 L CB -0.858 40.645 42.059 -0.927 0.000 0.910 165 L HN -0.090 nan 8.230 nan 0.000 0.439 166 S N -0.919 114.625 115.700 -0.261 0.000 2.370 166 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 166 S C 2.012 176.549 174.600 -0.106 0.000 1.033 166 S CA 1.674 59.772 58.200 -0.170 0.000 1.011 166 S CB -0.233 62.886 63.200 -0.134 0.000 0.852 166 S HN 0.640 nan 8.310 nan 0.000 0.457 167 Q N -0.528 119.230 119.800 -0.070 0.000 2.061 167 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 167 Q C 1.642 177.622 176.000 -0.034 0.000 0.984 167 Q CA 2.049 57.826 55.803 -0.043 0.000 0.846 167 Q CB -0.384 28.352 28.738 -0.003 0.000 0.902 167 Q HN 0.724 nan 8.270 nan 0.000 0.421 168 W N 0.106 121.322 121.300 -0.141 0.000 2.425 168 W HA -0.115 4.545 4.660 -0.000 0.000 0.277 168 W C 2.432 178.910 176.519 -0.068 0.000 1.231 168 W CA 1.929 59.219 57.345 -0.091 0.000 1.248 168 W CB -0.372 28.997 29.460 -0.151 0.000 1.117 168 W HN 0.370 nan 8.180 nan 0.000 0.568 169 T N -2.792 111.815 114.554 0.088 0.000 2.720 169 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 169 T C 1.747 176.471 174.700 0.039 0.000 1.037 169 T CA 1.728 63.853 62.100 0.041 0.000 1.144 169 T CB -1.116 67.717 68.868 -0.058 0.000 0.864 169 T HN -0.027 nan 8.240 nan 0.000 0.444 170 V N 1.679 121.591 119.914 -0.003 0.000 2.343 170 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 170 V C 3.122 179.219 176.094 0.005 0.000 1.051 170 V CA 1.885 64.177 62.300 -0.012 0.000 1.036 170 V CB -0.776 31.016 31.823 -0.052 0.000 0.654 170 V HN 0.454 nan 8.190 nan 0.000 0.451 171 R N 0.126 120.592 120.500 -0.057 0.000 2.081 171 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 171 R C 2.486 178.830 176.300 0.073 0.000 1.131 171 R CA 1.958 58.009 56.100 -0.081 0.000 0.960 171 R CB -0.561 29.488 30.300 -0.418 0.000 0.856 171 R HN 0.543 nan 8.270 nan 0.000 0.436 172 S N 1.173 116.969 115.700 0.160 0.000 2.353 172 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 172 S C 2.077 176.788 174.600 0.185 0.000 1.035 172 S CA 1.584 59.924 58.200 0.234 0.000 1.025 172 S CB -0.307 63.002 63.200 0.180 0.000 0.902 172 S HN 0.306 nan 8.310 nan 0.000 0.440 173 I N 0.932 121.591 120.570 0.148 0.000 2.151 173 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 173 I C 2.524 178.727 176.117 0.143 0.000 1.080 173 I CA 1.945 63.327 61.300 0.136 0.000 1.339 173 I CB -0.512 37.549 38.000 0.102 0.000 1.039 173 I HN 0.389 nan 8.210 nan 0.000 0.409 174 H N 1.156 120.260 119.070 0.056 0.000 2.321 174 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 174 H C 1.717 177.097 175.328 0.086 0.000 1.087 174 H CA 2.232 58.310 56.048 0.050 0.000 1.319 174 H CB -0.298 29.462 29.762 -0.004 0.000 1.379 174 H HN 0.252 nan 8.280 nan 0.000 0.501 175 D N 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