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 1q5q_1_F DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.593 177.584 0.016 0.000 1.274 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.006 19.000 0.009 0.000 0.831 10 E N -0.282 119.931 120.200 0.022 0.000 2.358 10 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 10 E C 1.620 178.242 176.600 0.037 0.000 1.010 10 E CA 0.964 57.385 56.400 0.034 0.000 0.856 10 E CB 0.038 29.757 29.700 0.032 0.000 0.795 10 E HN 0.453 nan 8.360 nan 0.000 0.504 11 Q N 0.289 120.104 119.800 0.025 0.000 2.245 11 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 11 Q C 2.097 178.109 176.000 0.020 0.000 0.955 11 Q CA 0.450 56.268 55.803 0.025 0.000 0.870 11 Q CB 0.155 28.902 28.738 0.016 0.000 0.945 11 Q HN 0.405 nan 8.270 nan 0.000 0.461 12 I N 0.642 121.216 120.570 0.007 0.000 2.099 12 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 12 I C 2.101 178.206 176.117 -0.020 0.000 1.066 12 I CA 1.257 62.548 61.300 -0.016 0.000 1.324 12 I CB -1.171 36.810 38.000 -0.032 0.000 1.037 12 I HN 0.229 nan 8.210 nan 0.000 0.401 13 M N -0.115 119.490 119.600 0.008 0.000 2.279 13 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 13 M C 2.283 178.683 176.300 0.166 0.000 1.062 13 M CA 1.255 56.595 55.300 0.067 0.000 1.099 13 M CB -1.469 31.228 32.600 0.162 0.000 1.394 13 M HN 0.172 nan 8.290 nan 0.000 0.426 14 R N 1.174 121.739 120.500 0.108 0.000 2.070 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 14 R C 1.657 178.015 176.300 0.097 0.000 1.137 14 R CA 1.778 57.943 56.100 0.108 0.000 0.945 14 R CB -0.349 29.991 30.300 0.067 0.000 0.845 14 R HN 0.273 nan 8.270 nan 0.000 0.430 15 D N -0.199 120.233 120.400 0.055 0.000 2.097 15 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 15 D C 1.957 178.276 176.300 0.032 0.000 0.984 15 D CA 0.981 55.000 54.000 0.032 0.000 0.826 15 D CB -0.160 40.644 40.800 0.006 0.000 0.973 15 D HN 0.181 nan 8.370 nan 0.000 0.460 16 R N 0.632 121.137 120.500 0.009 0.000 2.091 16 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 16 R C 2.349 178.745 176.300 0.161 0.000 1.136 16 R CA 0.950 57.030 56.100 -0.033 0.000 0.959 16 R CB -0.899 29.204 30.300 -0.327 0.000 0.856 16 R HN 0.109 nan 8.270 nan 0.000 0.437 17 S N 0.657 116.562 115.700 0.341 0.000 2.368 17 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 17 S C 1.803 176.442 174.600 0.065 0.000 1.030 17 S CA 1.065 59.502 58.200 0.395 0.000 0.999 17 S CB 0.039 63.499 63.200 0.434 0.000 0.844 17 S HN 0.222 nan 8.310 nan 0.000 0.459 18 E N 1.072 121.309 120.200 0.063 0.000 2.072 18 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 18 E C 2.128 178.702 176.600 -0.043 0.000 0.985 18 E CA 0.830 57.234 56.400 0.008 0.000 0.801 18 E CB -0.637 29.078 29.700 0.025 0.000 0.750 18 E HN 0.569 nan 8.360 nan 0.000 0.452 19 L N 0.465 121.666 121.223 -0.037 0.000 2.042 19 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 19 L C 2.273 179.083 176.870 -0.101 0.000 1.076 19 L CA 1.880 56.691 54.840 -0.048 0.000 0.749 19 L CB -0.251 41.791 42.059 -0.028 0.000 0.893 19 L HN 0.063 nan 8.230 nan 0.000 0.432 20 A N -0.088 122.609 122.820 -0.205 0.000 1.855 20 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 20 A C 2.444 179.803 177.584 -0.375 0.000 1.191 20 A CA 1.653 53.465 52.037 -0.374 0.000 0.613 20 A CB -0.717 17.778 19.000 -0.842 0.000 0.829 20 A HN 0.521 nan 8.150 nan 0.000 0.442 21 R N 0.065 120.317 120.500 -0.413 0.000 2.096 21 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 21 R C 2.138 178.404 176.300 -0.057 0.000 1.139 21 R CA 2.115 58.124 56.100 -0.153 0.000 0.952 21 R CB -0.293 29.986 30.300 -0.035 0.000 0.854 21 R HN 0.541 nan 8.270 nan 0.000 0.436 22 K N -0.836 119.533 120.400 -0.052 0.000 2.026 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 22 K C 2.127 178.719 176.600 -0.014 0.000 1.048 22 K CA 1.365 57.640 56.287 -0.020 0.000 0.929 22 K CB -0.372 32.118 32.500 -0.016 0.000 0.713 22 K HN 0.396 nan 8.250 nan 0.000 0.439 23 G N 1.526 110.309 108.800 -0.028 0.000 2.442 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 23 G C 1.498 176.408 174.900 0.016 0.000 1.141 23 G CA 0.814 45.909 45.100 -0.008 0.000 0.763 23 G HN 0.159 nan 8.290 nan 0.000 0.554 24 I N 1.037 121.614 120.570 0.012 0.000 2.333 24 I HA -0.036 4.134 4.170 -0.000 0.000 0.246 24 I C 3.176 179.318 176.117 0.041 0.000 1.106 24 I CA 0.809 62.136 61.300 0.044 0.000 1.411 24 I CB -0.155 37.881 38.000 0.060 0.000 1.082 24 I HN 0.218 nan 8.210 nan 0.000 0.420 25 A N 0.557 123.394 122.820 0.030 0.000 2.067 25 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 25 A C 2.384 179.984 177.584 0.026 0.000 1.158 25 A CA 1.175 53.229 52.037 0.029 0.000 0.661 25 A CB -0.598 18.416 19.000 0.025 0.000 0.801 25 A HN 0.338 nan 8.150 nan 0.000 0.452 26 R N -0.477 120.038 120.500 0.025 0.000 2.193 26 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 26 R C 1.227 177.546 176.300 0.032 0.000 1.055 26 R CA 0.656 56.770 56.100 0.024 0.000 0.995 26 R CB -0.172 30.139 30.300 0.019 0.000 0.893 26 R HN 0.481 nan 8.270 nan 0.000 0.459 27 G N -0.048 108.778 108.800 0.043 0.000 2.537 27 G HA2 0.274 4.234 3.960 -0.000 0.000 0.297 27 G HA3 0.274 4.234 3.960 -0.000 0.000 0.297 27 G C -0.558 174.370 174.900 0.048 0.000 1.310 27 G CA -0.702 44.432 45.100 0.055 0.000 1.027 27 G HN 0.169 nan 8.290 nan 0.000 0.505 28 R N -1.098 119.434 120.500 0.053 0.000 2.668 28 R HA 0.488 4.828 4.340 -0.000 0.000 0.268 28 R C -0.069 176.253 176.300 0.037 0.000 1.232 28 R CA -0.328 55.797 56.100 0.042 0.000 1.166 28 R CB 0.437 30.764 30.300 0.044 0.000 1.179 28 R HN 0.429 nan 8.270 nan 0.000 0.606 29 S N -0.562 115.156 115.700 0.030 0.000 2.739 29 S HA 0.621 5.091 4.470 -0.000 0.000 0.306 29 S C -0.872 173.743 174.600 0.024 0.000 1.115 29 S CA -0.780 57.435 58.200 0.024 0.000 0.985 29 S CB 2.080 65.294 63.200 0.022 0.000 1.133 29 S HN 0.258 nan 8.310 nan 0.000 0.541 30 V N 1.253 121.180 119.914 0.022 0.000 2.932 30 V HA 0.554 4.674 4.120 -0.000 0.000 0.307 30 V C -1.251 174.866 176.094 0.039 0.000 1.147 30 V CA -0.653 61.667 62.300 0.033 0.000 0.951 30 V CB 2.107 33.941 31.823 0.018 0.000 1.031 30 V HN 0.649 nan 8.190 nan 0.000 0.426 31 V N 3.886 123.829 119.914 0.048 0.000 2.588 31 V HA 0.665 4.785 4.120 -0.000 0.000 0.304 31 V C -0.672 175.443 176.094 0.034 0.000 1.042 31 V CA -0.624 61.700 62.300 0.040 0.000 0.877 31 V CB 2.024 33.851 31.823 0.006 0.000 0.996 31 V HN 0.602 nan 8.190 nan 0.000 0.425 32 V N 6.154 126.083 119.914 0.024 0.000 2.531 32 V HA 0.720 4.840 4.120 -0.000 0.000 0.301 32 V C -0.643 175.437 176.094 -0.023 0.000 1.034 32 V CA -0.520 61.733 62.300 -0.080 0.000 0.865 32 V CB 1.568 33.333 31.823 -0.096 0.000 0.995 32 V HN 0.811 nan 8.190 nan 0.000 0.424 33 L N 1.989 123.185 121.223 -0.044 0.000 2.409 33 L HA 0.860 5.200 4.340 -0.000 0.000 0.255 33 L C -0.301 176.668 176.870 0.165 0.000 1.027 33 L CA -0.530 54.367 54.840 0.095 0.000 0.834 33 L CB 1.864 44.020 42.059 0.161 0.000 1.426 33 L HN 0.353 nan 8.230 nan 0.000 0.411 34 T N 2.309 117.021 114.554 0.263 0.000 2.799 34 T HA 0.750 5.100 4.350 -0.000 0.000 0.286 34 T C -0.615 174.350 174.700 0.441 0.000 0.973 34 T CA 0.089 62.365 62.100 0.294 0.000 1.035 34 T CB 0.333 69.344 68.868 0.238 0.000 0.932 34 T HN 0.604 nan 8.240 nan 0.000 0.469 35 F N 0.964 120.960 119.950 0.078 0.000 2.980 35 F HA 0.617 5.144 4.527 -0.000 0.000 0.335 35 F C 1.358 177.168 175.800 0.017 0.000 1.210 35 F CA -1.609 56.414 58.000 0.037 0.000 0.986 35 F CB 0.667 39.672 39.000 0.009 0.000 1.469 35 F HN 0.383 nan 8.300 nan 0.000 0.519 36 R N 0.167 120.638 120.500 -0.048 0.000 2.103 36 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 36 R C 0.783 176.842 176.300 -0.402 0.000 1.142 36 R CA 2.607 58.613 56.100 -0.158 0.000 0.960 36 R CB -0.615 29.704 30.300 0.032 0.000 0.858 36 R HN 0.755 nan 8.270 nan 0.000 0.439 37 D N -1.669 118.213 120.400 -0.863 0.000 2.333 37 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 37 D C 1.015 176.938 176.300 -0.629 0.000 0.984 37 D CA 1.139 54.768 54.000 -0.617 0.000 0.873 37 D CB 1.172 41.777 40.800 -0.325 0.000 0.935 37 D HN 0.544 nan 8.370 nan 0.000 0.521 38 G N -0.410 107.817 108.800 -0.954 0.000 1.969 38 G HA2 0.011 3.971 3.960 -0.000 0.000 0.055 38 G HA3 0.011 3.971 3.960 -0.000 0.000 0.055 38 G C -1.251 173.473 174.900 -0.293 0.000 0.734 38 G CA -0.150 44.691 45.100 -0.431 0.000 1.109 38 G HN 0.068 nan 8.290 nan 0.000 0.348 39 V N 1.148 121.048 119.914 -0.025 0.000 2.789 39 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 39 V C -0.965 175.263 176.094 0.224 0.000 1.073 39 V CA -0.586 61.775 62.300 0.101 0.000 0.921 39 V CB 1.759 33.545 31.823 -0.061 0.000 1.009 39 V HN 0.912 nan 8.190 nan 0.000 0.426 40 L N 4.332 125.610 121.223 0.091 0.000 2.346 40 L HA 0.750 5.090 4.340 -0.000 0.000 0.276 40 L C -1.394 175.294 176.870 -0.303 0.000 1.006 40 L CA 0.050 54.858 54.840 -0.055 0.000 0.817 40 L CB 1.448 43.373 42.059 -0.223 0.000 1.272 40 L HN 0.474 nan 8.230 nan 0.000 0.421 41 F N 4.685 124.671 119.950 0.060 0.000 2.449 41 F HA 0.641 5.168 4.527 0.000 0.000 0.342 41 F C -0.306 175.509 175.800 0.026 0.000 1.127 41 F CA -0.753 57.284 58.000 0.061 0.000 0.975 41 F CB 1.978 41.042 39.000 0.107 0.000 1.146 41 F HN 0.091 nan 8.300 nan 0.000 0.444 42 V N 3.377 123.386 119.914 0.159 0.000 2.419 42 V HA 0.780 4.900 4.120 -0.000 0.000 0.287 42 V C -0.469 175.682 176.094 0.095 0.000 1.017 42 V CA -0.714 61.642 62.300 0.093 0.000 0.844 42 V CB 1.250 33.087 31.823 0.023 0.000 1.011 42 V HN 0.870 nan 8.190 nan 0.000 0.429 43 A N 3.623 126.505 122.820 0.103 0.000 2.365 43 A HA 0.779 5.099 4.320 -0.000 0.000 0.318 43 A C -0.292 177.332 177.584 0.067 0.000 1.091 43 A CA -0.701 51.386 52.037 0.083 0.000 0.763 43 A CB 1.063 20.121 19.000 0.097 0.000 1.248 43 A HN 0.759 nan 8.150 nan 0.000 0.442 44 E N 1.515 121.746 120.200 0.052 0.000 2.166 44 E HA 0.250 4.600 4.350 -0.000 0.000 0.279 44 E C -0.887 175.746 176.600 0.055 0.000 1.095 44 E CA -0.023 56.405 56.400 0.045 0.000 0.888 44 E CB 0.454 30.175 29.700 0.035 0.000 1.041 44 E HN 0.473 nan 8.360 nan 0.000 0.414 45 N N 4.067 122.801 118.700 0.056 0.000 2.616 45 N HA 0.118 4.858 4.740 -0.000 0.000 0.281 45 N C -2.306 173.227 175.510 0.037 0.000 1.145 45 N CA -1.568 51.516 53.050 0.056 0.000 0.919 45 N CB 1.404 39.941 38.487 0.085 0.000 1.509 45 N HN 0.077 nan 8.380 nan 0.000 0.537 46 P HA -0.028 nan 4.420 nan 0.000 0.223 46 P C 0.281 177.578 177.300 -0.005 0.000 1.151 46 P CA 0.467 63.572 63.100 0.007 0.000 0.787 46 P CB 0.400 32.100 31.700 0.001 0.000 0.788 47 S N -0.099 115.587 115.700 -0.022 0.000 2.610 47 S HA 0.294 4.764 4.470 -0.000 0.000 0.273 47 S C 1.123 175.694 174.600 -0.050 0.000 1.274 47 S CA 0.008 58.175 58.200 -0.055 0.000 1.023 47 S CB 0.425 63.559 63.200 -0.111 0.000 0.962 47 S HN 0.210 nan 8.310 nan 0.000 0.523 48 T N 0.655 115.174 114.554 -0.057 0.000 3.040 48 T HA 0.451 4.801 4.350 -0.000 0.000 0.266 48 T C 1.108 175.750 174.700 -0.097 0.000 1.005 48 T CA 0.207 62.297 62.100 -0.016 0.000 0.906 48 T CB 0.298 69.189 68.868 0.037 0.000 1.082 48 T HN 0.533 nan 8.240 nan 0.000 0.531 49 A N 1.426 124.129 122.820 -0.196 0.000 1.963 49 A HA 0.599 4.919 4.320 -0.000 0.000 0.207 49 A C 0.774 178.103 177.584 -0.426 0.000 1.243 49 A CA 0.055 51.964 52.037 -0.214 0.000 0.728 49 A CB 0.000 18.929 19.000 -0.119 0.000 0.895 49 A HN 0.484 nan 8.150 nan 0.000 0.467 50 L N 2.504 123.468 121.223 -0.432 0.000 2.265 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 50 L C -0.465 176.192 176.870 -0.355 0.000 1.033 50 L CA -0.754 53.839 54.840 -0.411 0.000 0.814 50 L CB 0.791 42.539 42.059 -0.518 0.000 1.203 50 L HN 0.360 nan 8.230 nan 0.000 0.423 51 H N 2.705 121.903 119.070 0.213 0.000 2.508 51 H HA 0.384 4.940 4.556 -0.000 0.000 0.344 51 H C -0.222 175.356 175.328 0.416 0.000 1.192 51 H CA -0.625 55.577 56.048 0.257 0.000 1.290 51 H CB 2.070 31.955 29.762 0.206 0.000 1.571 51 H HN 0.502 nan 8.280 nan 0.000 0.555 52 K N 0.259 120.913 120.400 0.423 0.000 2.477 52 K HA 0.274 4.594 4.320 -0.000 0.000 0.208 52 K C -0.485 176.210 176.600 0.159 0.000 1.117 52 K CA 0.149 56.592 56.287 0.260 0.000 1.039 52 K CB 1.438 33.994 32.500 0.093 0.000 0.937 52 K HN 0.091 nan 8.250 nan 0.000 0.570 53 V N 0.722 120.766 119.914 0.217 0.000 2.735 53 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 53 V C -0.612 175.538 176.094 0.093 0.000 1.061 53 V CA -0.801 61.557 62.300 0.098 0.000 0.913 53 V CB 1.815 33.669 31.823 0.053 0.000 1.005 53 V HN 0.149 nan 8.190 nan 0.000 0.428 54 S N 2.045 117.700 115.700 -0.076 0.000 2.587 54 S HA 0.428 4.898 4.470 -0.000 0.000 0.269 54 S C -1.217 172.829 174.600 -0.923 0.000 1.154 54 S CA -0.663 57.282 58.200 -0.425 0.000 0.824 54 S CB 1.833 64.913 63.200 -0.199 0.000 1.118 54 S HN 0.968 nan 8.310 nan 0.000 0.462 55 E N 2.042 121.407 120.200 -1.393 0.000 2.366 55 E HA 0.377 4.727 4.350 -0.000 0.000 0.266 55 E C -0.013 176.376 176.600 -0.351 0.000 1.051 55 E CA -0.449 55.327 56.400 -1.039 0.000 0.884 55 E CB 0.644 29.872 29.700 -0.786 0.000 1.006 55 E HN 0.659 nan 8.360 nan 0.000 0.417 56 L N 3.003 124.170 121.223 -0.094 0.000 2.453 56 L HA 0.251 4.591 4.340 -0.000 0.000 0.190 56 L C 0.184 177.162 176.870 0.180 0.000 1.093 56 L CA 0.050 54.924 54.840 0.057 0.000 0.834 56 L CB 0.309 42.471 42.059 0.172 0.000 1.090 56 L HN 0.620 nan 8.230 nan 0.000 0.489 57 Y N -0.883 119.431 120.300 0.023 0.000 2.974 57 Y HA 0.152 4.702 4.550 -0.000 0.000 0.310 57 Y C 0.571 176.509 175.900 0.065 0.000 1.551 57 Y CA -0.996 57.126 58.100 0.037 0.000 1.084 57 Y CB 0.402 38.892 38.460 0.050 0.000 1.446 57 Y HN -0.065 nan 8.280 nan 0.000 0.472 58 D N 0.336 120.578 120.400 -0.264 0.000 2.154 58 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 58 D C 0.890 177.234 176.300 0.073 0.000 1.003 58 D CA 1.867 55.790 54.000 -0.128 0.000 0.849 58 D CB 0.111 40.817 40.800 -0.158 0.000 0.942 58 D HN 0.300 nan 8.370 nan 0.000 0.446 59 R N -0.299 120.298 120.500 0.160 0.000 2.613 59 R HA 0.345 4.685 4.340 -0.000 0.000 0.361 59 R C -0.175 176.262 176.300 0.228 0.000 1.072 59 R CA -0.166 56.040 56.100 0.178 0.000 1.089 59 R CB 0.416 30.805 30.300 0.149 0.000 1.343 59 R HN 0.195 nan 8.270 nan 0.000 0.571 60 L N -0.309 121.068 121.223 0.258 0.000 2.362 60 L HA 0.746 5.086 4.340 -0.000 0.000 0.271 60 L C 0.324 177.367 176.870 0.289 0.000 1.002 60 L CA -1.077 53.931 54.840 0.281 0.000 0.818 60 L CB 2.335 44.555 42.059 0.268 0.000 1.298 60 L HN 0.027 nan 8.230 nan 0.000 0.420 61 G N 1.045 110.066 108.800 0.369 0.000 2.519 61 G HA2 0.676 4.636 3.960 -0.000 0.000 0.307 61 G HA3 0.676 4.636 3.960 -0.000 0.000 0.307 61 G C -2.103 172.980 174.900 0.306 0.000 1.266 61 G CA -0.354 44.943 45.100 0.329 0.000 0.970 61 G HN 0.347 nan 8.290 nan 0.000 0.481 62 F N 1.063 120.944 119.950 -0.115 0.000 2.540 62 F HA 0.788 5.315 4.527 0.000 0.000 0.317 62 F C -0.282 175.422 175.800 -0.161 0.000 1.104 62 F CA -0.801 57.165 58.000 -0.058 0.000 0.913 62 F CB 2.261 41.235 39.000 -0.042 0.000 1.170 62 F HN 0.779 nan 8.300 nan 0.000 0.450 63 A N 4.014 126.446 122.820 -0.646 0.000 2.488 63 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 63 A C -1.796 175.302 177.584 -0.811 0.000 1.044 63 A CA -0.069 51.688 52.037 -0.468 0.000 0.693 63 A CB 1.197 20.207 19.000 0.018 0.000 1.272 63 A HN 1.635 nan 8.150 nan 0.000 0.402 64 A N 0.637 123.026 122.820 -0.719 0.000 2.594 64 A HA 0.935 5.255 4.320 -0.000 0.000 0.291 64 A C -0.610 176.540 177.584 -0.723 0.000 1.105 64 A CA -0.060 51.511 52.037 -0.776 0.000 0.694 64 A CB 1.319 19.762 19.000 -0.928 0.000 1.291 64 A HN 2.331 nan 8.150 nan 0.000 0.410 65 V N -2.079 117.559 119.914 -0.459 0.000 3.078 65 V HA 1.036 5.156 4.120 -0.000 0.000 0.311 65 V C 0.346 176.480 176.094 0.068 0.000 1.138 65 V CA 0.150 62.337 62.300 -0.188 0.000 1.007 65 V CB 0.889 32.678 31.823 -0.057 0.000 1.045 65 V HN 2.872 nan 8.190 nan 0.000 0.432 66 G N 1.301 110.249 108.800 0.246 0.000 2.341 66 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.196 66 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.196 66 G C -0.663 174.451 174.900 0.357 0.000 1.231 66 G CA -0.237 45.031 45.100 0.279 0.000 1.155 66 G HN 1.033 nan 8.290 nan 0.000 0.529 67 K N 0.373 120.892 120.400 0.199 0.000 2.349 67 K HA 0.374 4.694 4.320 -0.000 0.000 0.288 67 K C 1.143 177.588 176.600 -0.260 0.000 1.058 67 K CA -0.213 56.086 56.287 0.019 0.000 0.953 67 K CB 0.384 32.838 32.500 -0.077 0.000 0.997 67 K HN 0.554 nan 8.250 nan 0.000 0.477 68 Y N 5.558 125.560 120.300 -0.496 0.000 2.053 68 Y HA -0.397 4.153 4.550 -0.000 0.000 0.277 68 Y C 1.988 177.333 175.900 -0.926 0.000 1.159 68 Y CA 2.587 60.020 58.100 -1.111 0.000 1.125 68 Y CB -0.190 37.985 38.460 -0.475 0.000 0.969 68 Y HN 0.825 nan 8.280 nan 0.000 0.492 69 N N 0.440 118.823 118.700 -0.528 0.000 2.258 69 N HA -0.230 4.510 4.740 -0.000 0.000 0.187 69 N C 1.296 176.505 175.510 -0.502 0.000 1.012 69 N CA 2.097 54.862 53.050 -0.474 0.000 0.870 69 N CB -0.647 37.725 38.487 -0.192 0.000 0.977 69 N HN 0.668 nan 8.380 nan 0.000 0.434 70 E N -0.050 119.826 120.200 -0.540 0.000 2.086 70 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 70 E C 1.684 178.180 176.600 -0.173 0.000 0.975 70 E CA 0.993 57.076 56.400 -0.529 0.000 0.813 70 E CB -0.316 28.866 29.700 -0.863 0.000 0.768 70 E HN 0.599 nan 8.360 nan 0.000 0.457 71 F N 1.439 121.336 119.950 -0.089 0.000 2.512 71 F HA 0.156 4.683 4.527 0.000 0.000 0.296 71 F C 1.994 177.792 175.800 -0.004 0.000 1.110 71 F CA 0.639 58.678 58.000 0.065 0.000 1.446 71 F CB -0.393 38.683 39.000 0.127 0.000 1.092 71 F HN -0.132 nan 8.300 nan 0.000 0.554 72 E N 1.424 121.416 120.200 -0.346 0.000 2.106 72 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 72 E C 2.067 178.569 176.600 -0.162 0.000 0.984 72 E CA 1.480 57.679 56.400 -0.335 0.000 0.806 72 E CB -0.682 28.485 29.700 -0.888 0.000 0.750 72 E HN 0.419 nan 8.360 nan 0.000 0.458 73 N N 0.411 119.037 118.700 -0.125 0.000 2.084 73 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 73 N C 1.875 177.435 175.510 0.084 0.000 1.030 73 N CA 1.428 54.475 53.050 -0.005 0.000 0.849 73 N CB -0.223 38.295 38.487 0.053 0.000 1.012 73 N HN 0.307 nan 8.380 nan 0.000 0.423 74 L N 0.636 121.972 121.223 0.188 0.000 2.201 74 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 74 L C 2.810 179.796 176.870 0.192 0.000 1.105 74 L CA 0.555 55.571 54.840 0.293 0.000 0.775 74 L CB -0.338 41.941 42.059 0.366 0.000 0.913 74 L HN 0.221 nan 8.230 nan 0.000 0.440 75 R N 0.573 121.007 120.500 -0.110 0.000 2.066 75 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 75 R C 2.494 178.634 176.300 -0.267 0.000 1.131 75 R CA 1.244 56.972 56.100 -0.620 0.000 0.955 75 R CB -0.015 29.829 30.300 -0.759 0.000 0.851 75 R HN 0.280 nan 8.270 nan 0.000 0.432 76 R N 0.042 120.463 120.500 -0.133 0.000 2.073 76 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 76 R C 2.387 178.670 176.300 -0.028 0.000 1.134 76 R CA 1.396 57.453 56.100 -0.072 0.000 0.952 76 R CB -0.479 29.794 30.300 -0.045 0.000 0.850 76 R HN 0.252 nan 8.270 nan 0.000 0.433 77 A N 1.099 123.925 122.820 0.010 0.000 1.917 77 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 77 A C 2.443 180.022 177.584 -0.010 0.000 1.182 77 A CA 1.932 53.978 52.037 0.015 0.000 0.633 77 A CB -1.263 17.762 19.000 0.041 0.000 0.819 77 A HN 0.495 nan 8.150 nan 0.000 0.448 78 G N -0.165 108.637 108.800 0.004 0.000 2.418 78 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 78 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 78 G C 1.523 176.428 174.900 0.009 0.000 1.158 78 G CA 1.127 46.203 45.100 -0.039 0.000 0.771 78 G HN 0.500 nan 8.290 nan 0.000 0.545 79 I N 0.218 120.783 120.570 -0.009 0.000 2.252 79 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 79 I C 2.778 178.904 176.117 0.015 0.000 1.102 79 I CA 0.384 61.688 61.300 0.006 0.000 1.385 79 I CB -0.280 37.705 38.000 -0.025 0.000 1.064 79 I HN 0.019 nan 8.210 nan 0.000 0.414 80 V N 0.619 120.537 119.914 0.007 0.000 2.255 80 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 80 V C 2.537 178.635 176.094 0.006 0.000 1.051 80 V CA 2.541 64.845 62.300 0.006 0.000 1.018 80 V CB -0.912 30.915 31.823 0.007 0.000 0.641 80 V HN 0.500 nan 8.190 nan 0.000 0.445 81 H N 0.422 119.440 119.070 -0.088 0.000 2.319 81 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 81 H C 2.112 177.359 175.328 -0.136 0.000 1.092 81 H CA 2.148 58.129 56.048 -0.112 0.000 1.302 81 H CB -0.258 29.407 29.762 -0.162 0.000 1.373 81 H HN 0.375 nan 8.280 nan 0.000 0.497 82 A N 0.368 123.099 122.820 -0.150 0.000 1.873 82 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 82 A C 2.135 179.453 177.584 -0.443 0.000 1.186 82 A CA 1.713 53.530 52.037 -0.368 0.000 0.616 82 A CB -0.454 18.377 19.000 -0.282 0.000 0.823 82 A HN 0.533 nan 8.150 nan 0.000 0.442 83 D N -0.627 119.693 120.400 -0.135 0.000 2.117 83 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 83 D C 1.908 178.209 176.300 0.002 0.000 0.987 83 D CA 1.499 55.525 54.000 0.043 0.000 0.829 83 D CB -0.356 40.499 40.800 0.091 0.000 0.961 83 D HN 0.514 nan 8.370 nan 0.000 0.460 84 M N 0.461 120.023 119.600 -0.063 0.000 2.099 84 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 84 M C 1.841 178.113 176.300 -0.047 0.000 1.067 84 M CA 1.301 56.578 55.300 -0.038 0.000 1.124 84 M CB 0.083 32.640 32.600 -0.072 0.000 1.353 84 M HN -0.157 nan 8.290 nan 0.000 0.410 85 R N 0.311 120.712 120.500 -0.164 0.000 2.081 85 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 85 R C 2.307 178.631 176.300 0.040 0.000 1.131 85 R CA 1.629 57.686 56.100 -0.072 0.000 0.960 85 R CB -1.617 28.555 30.300 -0.213 0.000 0.856 85 R HN 0.607 nan 8.270 nan 0.000 0.436 86 G N -0.262 108.505 108.800 -0.055 0.000 2.422 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 86 G C 1.403 176.389 174.900 0.143 0.000 1.146 86 G CA 0.523 45.671 45.100 0.079 0.000 0.769 86 G HN 0.337 nan 8.290 nan 0.000 0.547 87 Y N 1.837 122.140 120.300 0.005 0.000 2.220 87 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 87 Y C 3.033 178.877 175.900 -0.093 0.000 1.129 87 Y CA 1.521 59.609 58.100 -0.020 0.000 1.161 87 Y CB -0.113 38.329 38.460 -0.030 0.000 0.997 87 Y HN 0.207 nan 8.280 nan 0.000 0.522 88 S N -0.695 114.887 115.700 -0.196 0.000 2.423 88 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 88 S C 0.334 174.511 174.600 -0.705 0.000 1.014 88 S CA 1.455 59.352 58.200 -0.505 0.000 0.965 88 S CB -0.233 62.596 63.200 -0.618 0.000 0.785 88 S HN 0.513 nan 8.310 nan 0.000 0.495 89 Y N 0.016 120.248 120.300 -0.113 0.000 2.420 89 Y HA 0.523 5.073 4.550 0.000 0.000 0.099 89 Y C -0.085 175.770 175.900 -0.074 0.000 1.023 89 Y CA -1.086 56.960 58.100 -0.090 0.000 1.758 89 Y CB 0.182 38.602 38.460 -0.067 0.000 1.102 89 Y HN -0.041 nan 8.280 nan 0.000 0.246 90 D N -1.238 119.274 120.400 0.187 0.000 2.601 90 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 90 D C 0.277 176.660 176.300 0.138 0.000 1.106 90 D CA -0.495 53.570 54.000 0.109 0.000 0.873 90 D CB 1.613 42.460 40.800 0.078 0.000 1.515 90 D HN 0.208 nan 8.370 nan 0.000 0.468 91 R N 1.087 121.689 120.500 0.170 0.000 2.103 91 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 91 R C 1.545 177.997 176.300 0.253 0.000 1.142 91 R CA 1.207 57.486 56.100 0.297 0.000 0.960 91 R CB -0.121 30.326 30.300 0.246 0.000 0.858 91 R HN 0.354 nan 8.270 nan 0.000 0.439 92 R N 0.486 121.073 120.500 0.145 0.000 2.328 92 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 92 R C 0.982 177.318 176.300 0.061 0.000 1.056 92 R CA 0.804 56.965 56.100 0.102 0.000 1.016 92 R CB 0.060 30.399 30.300 0.066 0.000 0.872 92 R HN 0.269 nan 8.270 nan 0.000 0.471 93 D N -0.340 120.085 120.400 0.041 0.000 2.350 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 93 D C -0.228 176.035 176.300 -0.063 0.000 1.031 93 D CA 0.404 54.382 54.000 -0.037 0.000 0.861 93 D CB 0.533 41.278 40.800 -0.091 0.000 0.926 93 D HN -0.048 nan 8.370 nan 0.000 0.520 94 V N 2.601 122.494 119.914 -0.034 0.000 2.415 94 V HA 0.089 4.209 4.120 -0.000 0.000 0.267 94 V C 0.817 176.898 176.094 -0.022 0.000 1.042 94 V CA 0.082 62.314 62.300 -0.114 0.000 1.000 94 V CB 0.642 32.266 31.823 -0.331 0.000 1.015 94 V HN 0.134 nan 8.190 nan 0.000 0.478 95 T N 1.729 116.264 114.554 -0.032 0.000 2.940 95 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 95 T C 1.304 176.017 174.700 0.022 0.000 1.033 95 T CA -0.017 62.091 62.100 0.014 0.000 1.033 95 T CB 1.904 70.771 68.868 -0.002 0.000 1.079 95 T HN 0.551 nan 8.240 nan 0.000 0.496 96 G N 0.614 109.460 108.800 0.075 0.000 2.408 96 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G C 1.482 176.308 174.900 -0.122 0.000 1.150 96 G CA 0.681 45.835 45.100 0.091 0.000 0.776 96 G HN 0.843 nan 8.290 nan 0.000 0.542 97 R N 0.385 120.775 120.500 -0.184 0.000 2.096 97 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 97 R C 2.666 178.787 176.300 -0.299 0.000 1.127 97 R CA 1.798 57.617 56.100 -0.468 0.000 0.968 97 R CB -0.487 29.708 30.300 -0.174 0.000 0.861 97 R HN 0.318 nan 8.270 nan 0.000 0.440 98 S N -0.092 115.522 115.700 -0.143 0.000 2.356 98 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 98 S C 1.805 176.351 174.600 -0.090 0.000 1.032 98 S CA 1.209 59.360 58.200 -0.083 0.000 1.005 98 S CB -0.170 63.014 63.200 -0.028 0.000 0.867 98 S HN 0.326 nan 8.310 nan 0.000 0.449 99 L N 1.495 122.670 121.223 -0.081 0.000 2.093 99 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 99 L C 2.775 179.535 176.870 -0.183 0.000 1.085 99 L CA 1.551 56.301 54.840 -0.150 0.000 0.755 99 L CB -0.908 41.132 42.059 -0.032 0.000 0.904 99 L HN 0.394 nan 8.230 nan 0.000 0.435 100 A N -0.443 122.295 122.820 -0.138 0.000 1.883 100 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 100 A C 2.182 179.709 177.584 -0.094 0.000 1.186 100 A CA 1.989 53.971 52.037 -0.091 0.000 0.624 100 A CB -0.677 18.048 19.000 -0.457 0.000 0.822 100 A HN 0.494 nan 8.150 nan 0.000 0.444 101 N N 0.199 118.794 118.700 -0.175 0.000 2.166 101 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 101 N C 1.930 177.364 175.510 -0.127 0.000 1.019 101 N CA 1.457 54.432 53.050 -0.126 0.000 0.856 101 N CB -0.400 38.014 38.487 -0.122 0.000 0.993 101 N HN 0.491 nan 8.380 nan 0.000 0.426 102 A N 0.303 122.991 122.820 -0.220 0.000 1.898 102 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 102 A C 1.977 179.427 177.584 -0.222 0.000 1.181 102 A CA 0.961 52.805 52.037 -0.322 0.000 0.620 102 A CB -0.956 17.630 19.000 -0.690 0.000 0.819 102 A HN 0.361 nan 8.150 nan 0.000 0.442 103 Y N -0.197 120.032 120.300 -0.120 0.000 2.181 103 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 103 Y C 2.966 178.832 175.900 -0.057 0.000 1.146 103 Y CA 0.718 58.784 58.100 -0.057 0.000 1.164 103 Y CB -0.192 38.268 38.460 -0.000 0.000 0.982 103 Y HN 0.380 nan 8.280 nan 0.000 0.515 104 A N -0.196 122.681 122.820 0.094 0.000 1.883 104 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 104 A C 2.016 179.598 177.584 -0.003 0.000 1.186 104 A CA 2.006 54.056 52.037 0.022 0.000 0.624 104 A CB -0.775 18.218 19.000 -0.011 0.000 0.822 104 A HN 0.379 nan 8.150 nan 0.000 0.444 105 Q N -0.492 119.293 119.800 -0.024 0.000 2.030 105 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 105 Q C 2.221 178.206 176.000 -0.024 0.000 0.986 105 Q CA 2.539 58.322 55.803 -0.033 0.000 0.843 105 Q CB -1.000 27.704 28.738 -0.057 0.000 0.904 105 Q HN 0.648 nan 8.270 nan 0.000 0.420 106 T N 0.674 115.213 114.554 -0.025 0.000 2.652 106 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 106 T C 1.793 176.474 174.700 -0.032 0.000 1.039 106 T CA 1.428 63.512 62.100 -0.027 0.000 1.153 106 T CB -0.386 68.479 68.868 -0.005 0.000 0.863 106 T HN 0.200 nan 8.240 nan 0.000 0.428 107 L N 0.623 121.848 121.223 0.004 0.000 2.083 107 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 107 L C 2.960 179.854 176.870 0.041 0.000 1.083 107 L CA 1.213 56.055 54.840 0.003 0.000 0.752 107 L CB -0.860 41.221 42.059 0.036 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 G N -1.008 107.807 108.800 0.024 0.000 2.418 108 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 108 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 108 G C 1.580 176.537 174.900 0.094 0.000 1.158 108 G CA 1.267 46.398 45.100 0.052 0.000 0.771 108 G HN 0.274 nan 8.290 nan 0.000 0.545 109 T N 1.173 115.751 114.554 0.039 0.000 2.821 109 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 109 T C 2.387 177.102 174.700 0.025 0.000 1.046 109 T CA 0.718 62.833 62.100 0.026 0.000 1.139 109 T CB -0.106 68.758 68.868 -0.007 0.000 0.871 109 T HN 0.232 nan 8.240 nan 0.000 0.454 110 I N 0.313 120.881 120.570 -0.004 0.000 2.226 110 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 110 I C 2.072 178.232 176.117 0.071 0.000 1.100 110 I CA 1.246 62.526 61.300 -0.034 0.000 1.374 110 I CB -0.337 37.533 38.000 -0.216 0.000 1.057 110 I HN 0.161 nan 8.210 nan 0.000 0.413 111 F N 1.207 121.162 119.950 0.009 0.000 2.333 111 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 111 F C 2.283 178.112 175.800 0.048 0.000 1.083 111 F CA 1.577 59.616 58.000 0.066 0.000 1.395 111 F CB -0.185 38.873 39.000 0.096 0.000 1.056 111 F HN -0.077 nan 8.300 nan 0.000 0.529 112 T N -1.115 113.474 114.554 0.059 0.000 3.033 112 T HA 0.025 4.375 4.350 -0.000 0.000 0.248 112 T C 1.555 176.229 174.700 -0.043 0.000 1.040 112 T CA 0.983 63.076 62.100 -0.012 0.000 1.133 112 T CB 0.159 69.068 68.868 0.069 0.000 0.895 112 T HN 0.251 nan 8.240 nan 0.000 0.465 113 E N 0.002 120.190 120.200 -0.021 0.000 2.330 113 E HA 0.155 4.505 4.350 -0.000 0.000 0.200 113 E C 0.558 177.145 176.600 -0.023 0.000 0.922 113 E CA 0.004 56.391 56.400 -0.021 0.000 0.935 113 E CB 0.406 30.100 29.700 -0.009 0.000 0.917 113 E HN 0.196 nan 8.360 nan 0.000 0.491 114 Q N 0.700 120.490 119.800 -0.017 0.000 2.454 114 Q HA 0.044 4.384 4.340 -0.000 0.000 0.247 114 Q C -1.683 174.313 176.000 -0.007 0.000 1.028 114 Q CA -1.030 54.774 55.803 0.003 0.000 0.910 114 Q CB 0.131 28.888 28.738 0.033 0.000 1.276 114 Q HN -0.004 nan 8.270 nan 0.000 0.489 115 P HA -0.087 nan 4.420 nan 0.000 0.218 115 P C -0.207 177.090 177.300 -0.005 0.000 1.148 115 P CA 1.482 64.582 63.100 -0.001 0.000 0.822 115 P CB 0.377 32.083 31.700 0.010 0.000 0.784 116 K N -0.812 119.605 120.400 0.028 0.000 2.501 116 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 116 K C -2.864 173.799 176.600 0.105 0.000 0.934 116 K CA -2.475 53.833 56.287 0.036 0.000 0.797 116 K CB 1.934 34.459 32.500 0.041 0.000 1.270 116 K HN -0.236 nan 8.250 nan 0.000 0.431 117 P HA 0.013 nan 4.420 nan 0.000 0.272 117 P C -0.945 176.574 177.300 0.365 0.000 1.240 117 P CA -0.232 63.011 63.100 0.239 0.000 0.791 117 P CB 0.389 32.260 31.700 0.285 0.000 0.978 118 Y N 0.305 120.716 120.300 0.184 0.000 2.393 118 Y HA 0.105 4.655 4.550 -0.000 0.000 0.338 118 Y C 1.181 177.169 175.900 0.148 0.000 1.029 118 Y CA -0.200 57.987 58.100 0.144 0.000 1.239 118 Y CB 0.080 38.634 38.460 0.155 0.000 1.170 118 Y HN 0.353 nan 8.280 nan 0.000 0.515 119 E N 3.420 123.712 120.200 0.153 0.000 1.852 119 E HA 0.330 4.680 4.350 -0.000 0.000 0.276 119 E C -0.942 175.753 176.600 0.158 0.000 1.163 119 E CA -0.093 56.362 56.400 0.092 0.000 1.117 119 E CB 0.126 29.840 29.700 0.024 0.000 1.124 119 E HN 0.236 nan 8.360 nan 0.000 0.458 120 V N 1.432 121.494 119.914 0.247 0.000 3.114 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 120 V C -0.624 175.596 176.094 0.209 0.000 1.168 120 V CA -0.949 61.506 62.300 0.257 0.000 1.015 120 V CB 2.611 34.634 31.823 0.332 0.000 1.050 120 V HN 0.401 nan 8.190 nan 0.000 0.433 121 E N 1.475 121.733 120.200 0.096 0.000 2.308 121 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 121 E C -1.966 174.563 176.600 -0.119 0.000 0.890 121 E CA -0.480 55.931 56.400 0.018 0.000 0.754 121 E CB 2.217 31.933 29.700 0.027 0.000 1.207 121 E HN 0.628 nan 8.360 nan 0.000 0.426 122 I N 2.540 123.010 120.570 -0.167 0.000 2.730 122 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 122 I C -0.947 175.018 176.117 -0.253 0.000 1.089 122 I CA -1.094 60.004 61.300 -0.337 0.000 1.041 122 I CB 2.094 39.826 38.000 -0.447 0.000 1.235 122 I HN 0.549 nan 8.210 nan 0.000 0.423 123 C N 5.894 125.004 119.300 -0.316 0.000 2.396 123 C HA 0.746 5.206 4.460 -0.000 0.000 0.321 123 C C -0.676 174.302 174.990 -0.020 0.000 1.233 123 C CA -0.261 58.694 59.018 -0.104 0.000 1.440 123 C CB 0.927 28.645 27.740 -0.036 0.000 2.110 123 C HN 0.532 nan 8.230 nan 0.000 0.473 124 V N 5.663 125.668 119.914 0.152 0.000 2.417 124 V HA 0.779 4.899 4.120 -0.000 0.000 0.291 124 V C 0.463 176.751 176.094 0.322 0.000 1.024 124 V CA -0.120 62.349 62.300 0.280 0.000 0.861 124 V CB 1.405 33.425 31.823 0.329 0.000 0.985 124 V HN 1.118 nan 8.190 nan 0.000 0.436 125 A N 4.261 127.301 122.820 0.367 0.000 2.342 125 A HA 0.844 5.164 4.320 -0.000 0.000 0.323 125 A C -0.529 177.241 177.584 0.310 0.000 1.125 125 A CA -0.578 51.648 52.037 0.315 0.000 0.785 125 A CB 1.280 20.480 19.000 0.333 0.000 1.221 125 A HN 0.852 nan 8.150 nan 0.000 0.463 126 E N 1.624 121.964 120.200 0.233 0.000 2.248 126 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 126 E C -1.803 174.882 176.600 0.143 0.000 0.877 126 E CA -0.552 55.973 56.400 0.207 0.000 0.759 126 E CB 2.131 31.960 29.700 0.214 0.000 1.182 126 E HN 0.580 nan 8.360 nan 0.000 0.418 127 V N 3.394 123.388 119.914 0.133 0.000 2.815 127 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 127 V C 0.409 176.546 176.094 0.072 0.000 1.064 127 V CA 0.050 62.399 62.300 0.082 0.000 0.952 127 V CB 1.686 33.553 31.823 0.074 0.000 1.020 127 V HN 0.824 nan 8.190 nan 0.000 0.439 128 G N 3.986 112.812 108.800 0.043 0.000 2.683 128 G HA2 0.319 4.279 3.960 -0.000 0.000 0.260 128 G HA3 0.319 4.279 3.960 -0.000 0.000 0.260 128 G C -0.074 174.850 174.900 0.040 0.000 1.238 128 G CA -0.593 44.532 45.100 0.041 0.000 0.934 128 G HN 0.878 nan 8.290 nan 0.000 0.534 129 R N -1.219 119.303 120.500 0.037 0.000 2.707 129 R HA 0.195 4.535 4.340 -0.000 0.000 0.270 129 R C 1.775 178.088 176.300 0.022 0.000 1.083 129 R CA -0.696 55.425 56.100 0.035 0.000 1.182 129 R CB 0.649 30.969 30.300 0.033 0.000 1.084 129 R HN 0.238 nan 8.270 nan 0.000 0.528 130 V N 1.284 121.210 119.914 0.020 0.000 2.236 130 V HA -0.333 3.787 4.120 -0.000 0.000 0.255 130 V C 2.134 178.232 176.094 0.007 0.000 1.068 130 V CA 2.478 64.785 62.300 0.012 0.000 1.044 130 V CB -1.097 30.734 31.823 0.012 0.000 0.653 130 V HN 1.109 nan 8.190 nan 0.000 0.448 131 G N -1.331 107.474 108.800 0.009 0.000 2.404 131 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.213 131 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.213 131 G C 0.970 175.873 174.900 0.005 0.000 1.189 131 G CA 0.757 45.860 45.100 0.006 0.000 0.796 131 G HN 0.547 nan 8.290 nan 0.000 0.532 132 S N 1.713 117.418 115.700 0.009 0.000 2.806 132 S HA 0.010 4.480 4.470 -0.000 0.000 0.334 132 S C -0.749 173.854 174.600 0.004 0.000 1.226 132 S CA 0.189 58.395 58.200 0.009 0.000 1.017 132 S CB 0.896 64.105 63.200 0.015 0.000 0.712 132 S HN 0.261 nan 8.310 nan 0.000 0.491 133 P HA 0.156 nan 4.420 nan 0.000 0.261 133 P C -0.234 177.067 177.300 0.002 0.000 1.268 133 P CA -0.205 62.895 63.100 -0.000 0.000 0.833 133 P CB 0.125 31.825 31.700 0.001 0.000 1.231 134 K N 2.047 122.450 120.400 0.006 0.000 2.484 134 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 134 K C -0.082 176.522 176.600 0.007 0.000 1.013 134 K CA -0.029 56.264 56.287 0.010 0.000 1.029 134 K CB -0.200 32.310 32.500 0.017 0.000 0.902 134 K HN 0.014 nan 8.250 nan 0.000 0.481 135 A N 7.030 129.855 122.820 0.008 0.000 2.401 135 A HA 0.342 4.662 4.320 -0.000 0.000 0.259 135 A C -2.032 175.557 177.584 0.008 0.000 1.103 135 A CA -1.295 50.748 52.037 0.009 0.000 0.789 135 A CB -0.477 18.535 19.000 0.020 0.000 1.035 135 A HN 0.776 nan 8.150 nan 0.000 0.491 136 P HA 0.072 nan 4.420 nan 0.000 0.269 136 P C -0.680 176.616 177.300 -0.006 0.000 1.211 136 P CA 0.237 63.344 63.100 0.012 0.000 0.781 136 P CB 0.509 32.212 31.700 0.005 0.000 0.877 137 Q N 0.763 120.561 119.800 -0.004 0.000 2.397 137 Q HA 0.640 4.980 4.340 -0.000 0.000 0.275 137 Q C -1.496 174.444 176.000 -0.099 0.000 1.090 137 Q CA -0.635 55.115 55.803 -0.089 0.000 0.809 137 Q CB 1.384 30.081 28.738 -0.069 0.000 1.362 137 Q HN 0.357 nan 8.270 nan 0.000 0.431 138 L N 3.162 124.231 121.223 -0.256 0.000 2.381 138 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 138 L C -1.184 175.457 176.870 -0.382 0.000 0.997 138 L CA -0.982 53.749 54.840 -0.182 0.000 0.818 138 L CB 1.648 43.624 42.059 -0.139 0.000 1.310 138 L HN 0.678 nan 8.230 nan 0.000 0.416 139 Y N 0.923 121.224 120.300 0.002 0.000 2.477 139 Y HA 0.593 5.143 4.550 -0.000 0.000 0.347 139 Y C -0.322 175.563 175.900 -0.025 0.000 0.981 139 Y CA -0.731 57.363 58.100 -0.009 0.000 1.033 139 Y CB 2.414 40.889 38.460 0.026 0.000 1.245 139 Y HN 0.419 nan 8.280 nan 0.000 0.455 140 R N 2.783 123.342 120.500 0.099 0.000 2.513 140 R HA 0.723 5.063 4.340 -0.000 0.000 0.301 140 R C -2.065 174.240 176.300 0.009 0.000 0.968 140 R CA -0.730 55.380 56.100 0.016 0.000 0.872 140 R CB 0.971 31.248 30.300 -0.038 0.000 1.177 140 R HN 0.686 nan 8.270 nan 0.000 0.444 141 I N 2.984 123.541 120.570 -0.023 0.000 2.465 141 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 141 I C 0.484 176.556 176.117 -0.075 0.000 1.014 141 I CA -0.394 60.884 61.300 -0.037 0.000 1.093 141 I CB 2.102 40.103 38.000 0.002 0.000 1.267 141 I HN 0.639 nan 8.210 nan 0.000 0.431 142 T N 1.116 115.592 114.554 -0.130 0.000 2.923 142 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 142 T C 1.158 175.731 174.700 -0.212 0.000 0.995 142 T CA -0.407 61.578 62.100 -0.191 0.000 0.985 142 T CB 0.592 69.232 68.868 -0.381 0.000 1.114 142 T HN 0.600 nan 8.240 nan 0.000 0.548 143 Y N 0.384 120.659 120.300 -0.041 0.000 2.365 143 Y HA -0.054 4.496 4.550 -0.000 0.000 0.287 143 Y C 1.537 177.350 175.900 -0.146 0.000 1.162 143 Y CA 1.327 59.425 58.100 -0.003 0.000 1.260 143 Y CB -0.884 37.621 38.460 0.075 0.000 0.976 143 Y HN 0.662 nan 8.280 nan 0.000 0.548 144 D N -0.716 119.214 120.400 -0.783 0.000 2.363 144 D HA 0.191 4.831 4.640 -0.000 0.000 0.214 144 D C 1.629 177.687 176.300 -0.404 0.000 1.093 144 D CA 0.364 53.834 54.000 -0.882 0.000 0.837 144 D CB 0.111 40.097 40.800 -1.358 0.000 0.948 144 D HN 0.515 nan 8.370 nan 0.000 0.507 145 G N -0.052 108.591 108.800 -0.261 0.000 2.141 145 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 145 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 145 G C 0.169 174.982 174.900 -0.146 0.000 0.984 145 G CA 0.114 45.131 45.100 -0.139 0.000 0.660 145 G HN 0.379 nan 8.290 nan 0.000 0.525 146 S N -0.244 115.326 115.700 -0.216 0.000 2.601 146 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 146 S C 0.122 174.656 174.600 -0.109 0.000 1.305 146 S CA 0.176 58.275 58.200 -0.168 0.000 1.022 146 S CB 1.901 64.968 63.200 -0.221 0.000 0.940 146 S HN 0.918 nan 8.310 nan 0.000 0.525 147 I N 2.421 122.952 120.570 -0.064 0.000 2.692 147 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 147 I C -1.495 174.625 176.117 0.005 0.000 1.200 147 I CA -0.813 60.479 61.300 -0.013 0.000 1.036 147 I CB 1.554 39.563 38.000 0.015 0.000 1.258 147 I HN 0.528 nan 8.210 nan 0.000 0.421 148 V N 3.646 123.571 119.914 0.018 0.000 3.007 148 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 148 V C -1.339 174.745 176.094 -0.017 0.000 1.120 148 V CA -0.556 61.737 62.300 -0.012 0.000 0.980 148 V CB 1.961 33.743 31.823 -0.068 0.000 1.033 148 V HN 0.753 nan 8.190 nan 0.000 0.429 149 D N 1.418 121.762 120.400 -0.094 0.000 2.217 149 D HA 0.591 5.231 4.640 -0.000 0.000 0.243 149 D C -0.714 175.409 176.300 -0.296 0.000 1.054 149 D CA -0.237 53.588 54.000 -0.293 0.000 0.838 149 D CB 2.629 43.224 40.800 -0.341 0.000 1.162 149 D HN 0.646 nan 8.370 nan 0.000 0.472 150 E N 0.714 120.707 120.200 -0.345 0.000 2.222 150 E HA 0.169 4.519 4.350 -0.000 0.000 0.267 150 E C -0.088 176.306 176.600 -0.343 0.000 0.884 150 E CA -0.476 55.718 56.400 -0.344 0.000 0.764 150 E CB 2.205 31.703 29.700 -0.338 0.000 1.169 150 E HN 0.496 nan 8.360 nan 0.000 0.413 151 Q N 1.870 121.442 119.800 -0.380 0.000 2.247 151 Q HA 0.167 4.507 4.340 -0.000 0.000 0.211 151 Q C 0.183 176.079 176.000 -0.173 0.000 0.861 151 Q CA 0.394 56.017 55.803 -0.299 0.000 0.949 151 Q CB 0.404 28.949 28.738 -0.322 0.000 1.115 151 Q HN 0.749 nan 8.270 nan 0.000 0.507 152 H N -1.804 117.093 119.070 -0.288 0.000 2.274 152 H HA 0.222 4.778 4.556 -0.000 0.000 0.271 152 H C -0.432 174.689 175.328 -0.345 0.000 0.945 152 H CA 0.117 55.925 56.048 -0.398 0.000 1.200 152 H CB 0.982 30.366 29.762 -0.629 0.000 1.456 152 H HN 0.117 nan 8.280 nan 0.000 0.536 153 F N -0.908 118.884 119.950 -0.264 0.000 2.741 153 F HA 0.628 5.155 4.527 -0.000 0.000 0.311 153 F C -2.138 173.574 175.800 -0.147 0.000 1.149 153 F CA -1.283 56.590 58.000 -0.212 0.000 0.930 153 F CB 1.242 40.087 39.000 -0.257 0.000 1.312 153 F HN -0.292 nan 8.300 nan 0.000 0.450 154 V N 1.990 121.966 119.914 0.102 0.000 2.760 154 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 154 V C -1.186 174.992 176.094 0.139 0.000 1.077 154 V CA -0.801 61.516 62.300 0.027 0.000 0.910 154 V CB 2.001 33.800 31.823 -0.040 0.000 1.008 154 V HN 0.834 nan 8.190 nan 0.000 0.424 155 V N 5.861 125.847 119.914 0.120 0.000 2.588 155 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 155 V C -0.349 175.773 176.094 0.047 0.000 1.042 155 V CA -0.423 61.936 62.300 0.099 0.000 0.877 155 V CB 1.746 33.649 31.823 0.133 0.000 0.996 155 V HN 0.966 nan 8.190 nan 0.000 0.425 156 M N 2.456 122.074 119.600 0.029 0.000 2.520 156 M HA 0.919 5.399 4.480 -0.000 0.000 0.280 156 M C -0.182 176.127 176.300 0.016 0.000 1.232 156 M CA -0.463 54.846 55.300 0.016 0.000 0.892 156 M CB 2.379 34.974 32.600 -0.009 0.000 1.728 156 M HN 1.197 nan 8.290 nan 0.000 0.475 157 G N 0.220 109.035 108.800 0.025 0.000 2.785 157 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 157 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 157 G C 0.101 175.021 174.900 0.033 0.000 1.155 157 G CA -0.114 45.005 45.100 0.030 0.000 0.760 157 G HN 2.461 nan 8.290 nan 0.000 0.624 158 G N 0.344 109.165 108.800 0.035 0.000 2.574 158 G HA2 0.246 4.206 3.960 -0.000 0.000 0.282 158 G HA3 0.246 4.206 3.960 -0.000 0.000 0.282 158 G C 0.816 175.734 174.900 0.029 0.000 1.257 158 G CA 1.330 46.448 45.100 0.030 0.000 0.956 158 G HN 2.785 nan 8.290 nan 0.000 0.560 159 T N -1.955 112.614 114.554 0.025 0.000 2.794 159 T HA 0.541 4.891 4.350 -0.000 0.000 0.304 159 T C 1.575 176.290 174.700 0.025 0.000 0.973 159 T CA 0.824 62.939 62.100 0.024 0.000 0.972 159 T CB 0.881 69.761 68.868 0.019 0.000 0.952 159 T HN 1.564 nan 8.240 nan 0.000 0.509 160 T N 0.967 115.539 114.554 0.031 0.000 2.809 160 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 160 T C 1.516 176.237 174.700 0.036 0.000 1.039 160 T CA 0.665 62.786 62.100 0.035 0.000 1.141 160 T CB -0.489 68.404 68.868 0.041 0.000 0.869 160 T HN 0.635 nan 8.240 nan 0.000 0.437 161 E N 2.159 122.379 120.200 0.033 0.000 2.149 161 E HA -0.185 4.165 4.350 -0.000 0.000 0.215 161 E C -0.266 176.351 176.600 0.028 0.000 1.055 161 E CA 2.143 58.563 56.400 0.033 0.000 0.870 161 E CB -1.105 28.611 29.700 0.026 0.000 0.764 161 E HN 0.550 nan 8.360 nan 0.000 0.463 162 P HA -0.127 nan 4.420 nan 0.000 0.216 162 P C 1.572 178.874 177.300 0.004 0.000 1.153 162 P CA 1.374 64.480 63.100 0.011 0.000 0.844 162 P CB -0.117 31.587 31.700 0.008 0.000 0.787 163 I N -0.099 120.474 120.570 0.006 0.000 2.315 163 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 163 I C 2.673 178.783 176.117 -0.013 0.000 1.117 163 I CA 1.203 62.499 61.300 -0.008 0.000 1.404 163 I CB -0.863 37.138 38.000 0.001 0.000 1.071 163 I HN -0.086 nan 8.210 nan 0.000 0.419 164 A N 1.495 124.336 122.820 0.036 0.000 1.835 164 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 164 A C 2.511 180.131 177.584 0.060 0.000 1.199 164 A CA 2.816 54.913 52.037 0.100 0.000 0.615 164 A CB -1.401 17.680 19.000 0.135 0.000 0.838 164 A HN 0.491 nan 8.150 nan 0.000 0.444 165 T N -1.034 113.549 114.554 0.049 0.000 2.699 165 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 165 T C 1.967 176.662 174.700 -0.009 0.000 1.036 165 T CA 2.274 64.396 62.100 0.035 0.000 1.147 165 T CB -0.948 67.936 68.868 0.027 0.000 0.862 165 T HN 0.735 nan 8.240 nan 0.000 0.446 166 A N 2.178 124.977 122.820 -0.035 0.000 1.873 166 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 166 A C 2.556 180.067 177.584 -0.123 0.000 1.193 166 A CA 2.140 54.139 52.037 -0.063 0.000 0.629 166 A CB -0.783 18.180 19.000 -0.061 0.000 0.826 166 A HN 0.423 nan 8.150 nan 0.000 0.447 167 M N -1.131 118.333 119.600 -0.228 0.000 2.086 167 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 167 M C 2.230 178.265 176.300 -0.442 0.000 1.067 167 M CA 1.613 56.618 55.300 -0.492 0.000 1.116 167 M CB -1.192 30.811 32.600 -0.995 0.000 1.348 167 M HN 0.510 nan 8.290 nan 0.000 0.407 168 R N 0.057 120.430 120.500 -0.212 0.000 2.170 168 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 168 R C 1.972 178.320 176.300 0.080 0.000 1.145 168 R CA 1.870 58.037 56.100 0.112 0.000 0.984 168 R CB -0.040 30.375 30.300 0.190 0.000 0.869 168 R HN 0.517 nan 8.270 nan 0.000 0.455 169 E N -0.752 119.452 120.200 0.007 0.000 2.201 169 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 169 E C 1.092 177.687 176.600 -0.008 0.000 0.957 169 E CA 0.815 57.222 56.400 0.011 0.000 0.858 169 E CB 0.242 29.941 29.700 -0.002 0.000 0.816 169 E HN 0.317 nan 8.360 nan 0.000 0.475 170 S N -0.380 115.294 115.700 -0.043 0.000 2.634 170 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 170 S C 0.081 174.649 174.600 -0.054 0.000 0.952 170 S CA -0.621 57.545 58.200 -0.057 0.000 0.930 170 S CB -0.315 62.839 63.200 -0.076 0.000 0.780 170 S HN 0.285 nan 8.310 nan 0.000 0.498 171 Y N 2.890 123.105 120.300 -0.142 0.000 2.308 171 Y HA 0.608 5.158 4.550 -0.000 0.000 0.329 171 Y C 0.097 175.942 175.900 -0.091 0.000 1.111 171 Y CA -0.896 57.127 58.100 -0.129 0.000 1.179 171 Y CB 0.705 39.098 38.460 -0.111 0.000 1.201 171 Y HN 0.148 nan 8.280 nan 0.000 0.483 172 R N 3.673 123.558 120.500 -1.025 0.000 2.668 172 R HA 0.739 5.079 4.340 -0.000 0.000 0.272 172 R C -1.080 174.667 176.300 -0.921 0.000 1.019 172 R CA -0.973 54.697 56.100 -0.717 0.000 0.894 172 R CB 1.442 31.536 30.300 -0.344 0.000 1.228 172 R HN 0.753 nan 8.270 nan 0.000 0.460 173 A N 0.734 123.237 122.820 -0.529 0.000 2.346 173 A HA 0.274 4.594 4.320 -0.000 0.000 0.252 173 A C 0.211 177.695 177.584 -0.167 0.000 1.089 173 A CA 0.671 52.536 52.037 -0.288 0.000 0.797 173 A CB -0.073 18.861 19.000 -0.109 0.000 1.047 173 A HN 0.965 nan 8.150 nan 0.000 0.494 174 D N -1.526 118.837 120.400 -0.062 0.000 2.751 174 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 174 D C -0.357 175.941 176.300 -0.003 0.000 1.149 174 D CA 0.870 54.858 54.000 -0.020 0.000 0.682 174 D CB -1.548 39.235 40.800 -0.028 0.000 1.068 174 D HN 0.505 nan 8.370 nan 0.000 0.429 175 L N 0.285 121.514 121.223 0.009 0.000 2.461 175 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 175 L C 1.135 178.084 176.870 0.132 0.000 1.197 175 L CA -0.174 54.675 54.840 0.015 0.000 0.836 175 L CB 0.444 42.474 42.059 -0.047 0.000 1.105 175 L HN 0.217 nan 8.230 nan 0.000 0.477 176 D N 1.472 121.905 120.400 0.055 0.000 2.357 176 D HA -0.026 4.614 4.640 -0.000 0.000 0.242 176 D C 0.722 177.038 176.300 0.027 0.000 1.153 176 D CA -0.300 53.745 54.000 0.073 0.000 0.918 176 D CB 0.985 41.792 40.800 0.012 0.000 1.181 176 D HN 0.331 nan 8.370 nan 0.000 0.435 177 L N 2.401 123.654 121.223 0.050 0.000 2.012 177 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 177 L C 2.023 178.778 176.870 -0.192 0.000 1.073 177 L CA 2.188 56.936 54.840 -0.154 0.000 0.748 177 L CB -0.944 41.118 42.059 0.004 0.000 0.891 177 L HN 0.758 nan 8.230 nan 0.000 0.431 178 E N -0.741 119.404 120.200 -0.092 0.000 2.110 178 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 178 E C 2.034 178.575 176.600 -0.099 0.000 0.988 178 E CA 1.169 57.519 56.400 -0.084 0.000 0.804 178 E CB -0.168 29.503 29.700 -0.048 0.000 0.745 178 E HN 0.640 nan 8.360 nan 0.000 0.458 179 A N 1.309 124.073 122.820 -0.093 0.000 1.855 179 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 179 A C 2.454 179.961 177.584 -0.128 0.000 1.191 179 A CA 1.810 53.791 52.037 -0.094 0.000 0.613 179 A CB -0.943 18.011 19.000 -0.077 0.000 0.829 179 A HN 0.418 nan 8.150 nan 0.000 0.442 180 A N -0.496 122.214 122.820 -0.184 0.000 1.917 180 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 180 A C 2.241 179.698 177.584 -0.212 0.000 1.182 180 A CA 2.030 53.928 52.037 -0.233 0.000 0.633 180 A CB -1.082 17.630 19.000 -0.481 0.000 0.819 180 A HN 0.445 nan 8.150 nan 0.000 0.448 181 V N -0.137 119.643 119.914 -0.223 0.000 2.343 181 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 181 V C 2.804 178.835 176.094 -0.106 0.000 1.051 181 V CA 1.991 64.196 62.300 -0.157 0.000 1.036 181 V CB -1.500 30.243 31.823 -0.135 0.000 0.654 181 V HN 0.633 nan 8.190 nan 0.000 0.451 182 G N 0.327 109.068 108.800 -0.098 0.000 2.421 182 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 182 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 182 G C 1.474 176.328 174.900 -0.076 0.000 1.171 182 G CA 0.962 46.017 45.100 -0.076 0.000 0.775 182 G HN 0.349 nan 8.290 nan 0.000 0.543 183 I N 2.110 122.627 120.570 -0.088 0.000 2.145 183 I HA -0.252 3.918 4.170 -0.000 0.000 0.244 183 I C 3.228 179.290 176.117 -0.092 0.000 1.075 183 I CA 1.483 62.730 61.300 -0.089 0.000 1.332 183 I CB -1.431 36.516 38.000 -0.088 0.000 1.033 183 I HN 0.280 nan 8.210 nan 0.000 0.410 184 A N 0.377 123.144 122.820 -0.089 0.000 1.873 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 184 A C 2.537 180.085 177.584 -0.059 0.000 1.186 184 A CA 1.696 53.685 52.037 -0.079 0.000 0.616 184 A CB -0.986 17.973 19.000 -0.070 0.000 0.823 184 A HN 0.238 nan 8.150 nan 0.000 0.442 185 V N 1.269 121.150 119.914 -0.054 0.000 2.332 185 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 185 V C 2.270 178.341 176.094 -0.038 0.000 1.055 185 V CA 2.169 64.446 62.300 -0.039 0.000 1.038 185 V CB -0.978 30.823 31.823 -0.037 0.000 0.651 185 V HN 0.554 nan 8.190 nan 0.000 0.450 186 N N 0.542 119.214 118.700 -0.046 0.000 2.188 186 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 186 N C 1.904 177.387 175.510 -0.044 0.000 1.018 186 N CA 1.578 54.603 53.050 -0.042 0.000 0.858 186 N CB -0.468 37.991 38.487 -0.046 0.000 0.989 186 N HN 0.490 nan 8.380 nan 0.000 0.426 187 A N 1.192 123.977 122.820 -0.060 0.000 1.972 187 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 187 A C 2.331 179.890 177.584 -0.042 0.000 1.169 187 A CA 0.809 52.807 52.037 -0.065 0.000 0.635 187 A CB -0.667 18.270 19.000 -0.105 0.000 0.810 187 A HN 0.207 nan 8.150 nan 0.000 0.446 188 L N -1.272 119.931 121.223 -0.034 0.000 2.201 188 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 188 L C 2.638 179.501 176.870 -0.012 0.000 1.105 188 L CA 0.970 55.799 54.840 -0.017 0.000 0.775 188 L CB -0.273 41.780 42.059 -0.011 0.000 0.913 188 L HN 0.335 nan 8.230 nan 0.000 0.440 189 R N -0.578 119.912 120.500 -0.017 0.000 2.280 189 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 189 R C 1.407 177.701 176.300 -0.011 0.000 1.043 189 R CA 0.413 56.506 56.100 -0.013 0.000 1.006 189 R CB 0.061 30.352 30.300 -0.015 0.000 0.885 189 R HN 0.315 nan 8.270 nan 0.000 0.467 190 Q N -0.053 119.739 119.800 -0.014 0.000 2.373 190 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 190 Q C 0.509 176.507 176.000 -0.004 0.000 0.942 190 Q CA 0.268 56.065 55.803 -0.011 0.000 0.953 190 Q CB 0.859 29.587 28.738 -0.015 0.000 1.022 190 Q HN 0.258 nan 8.270 nan 0.000 0.502 191 G N -1.160 107.639 108.800 -0.002 0.000 2.597 191 G HA2 0.706 4.666 3.960 -0.000 0.000 0.317 191 G HA3 0.706 4.666 3.960 -0.000 0.000 0.317 191 G C -0.261 174.642 174.900 0.005 0.000 1.230 191 G CA -0.074 45.029 45.100 0.004 0.000 0.996 191 G HN 0.268 nan 8.290 nan 0.000 0.490 202 D N 3.259 123.661 120.400 0.004 0.000 2.865 202 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 202 D C -0.551 175.749 176.300 0.000 0.000 1.069 202 D CA 1.195 55.197 54.000 0.002 0.000 0.761 202 D CB -0.737 40.062 40.800 -0.001 0.000 1.081 202 D HN 0.810 nan 8.370 nan 0.000 0.440 203 V N 0.316 120.231 119.914 0.003 0.000 3.871 203 V HA 0.773 4.893 4.120 -0.000 0.000 0.274 203 V C 1.452 177.548 176.094 0.004 0.000 1.104 203 V CA 0.445 62.746 62.300 0.001 0.000 0.852 203 V CB 1.271 33.095 31.823 0.002 0.000 1.222 203 V HN 0.412 nan 8.190 nan 0.000 0.420 204 A N 0.848 123.671 122.820 0.004 0.000 2.281 204 A HA 0.253 4.573 4.320 -0.000 0.000 0.231 204 A C 0.997 178.589 177.584 0.013 0.000 1.317 204 A CA 0.954 52.996 52.037 0.007 0.000 0.959 204 A CB -0.767 18.237 19.000 0.005 0.000 0.900 204 A HN 0.666 nan 8.150 nan 0.000 0.497 205 S N 0.477 116.186 115.700 0.014 0.000 2.497 205 S HA 0.564 5.034 4.470 -0.000 0.000 0.176 205 S C -0.733 173.882 174.600 0.025 0.000 1.445 205 S CA -0.528 57.683 58.200 0.019 0.000 1.092 205 S CB -1.016 62.192 63.200 0.013 0.000 1.216 205 S HN 0.566 nan 8.310 nan 0.000 0.486 206 L N 0.078 121.321 121.223 0.034 0.000 2.671 206 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 206 L C -0.626 176.284 176.870 0.066 0.000 1.021 206 L CA -0.955 53.913 54.840 0.047 0.000 0.871 206 L CB 0.991 43.073 42.059 0.038 0.000 1.472 206 L HN 0.221 nan 8.230 nan 0.000 0.410 207 E N 0.573 120.827 120.200 0.089 0.000 2.130 207 E HA 0.674 5.024 4.350 -0.000 0.000 0.284 207 E C -1.524 175.145 176.600 0.116 0.000 1.018 207 E CA -0.529 55.944 56.400 0.121 0.000 0.817 207 E CB 1.287 31.086 29.700 0.166 0.000 1.078 207 E HN 0.555 nan 8.360 nan 0.000 0.396 208 V N 2.828 122.800 119.914 0.097 0.000 2.735 208 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 208 V C -0.408 175.722 176.094 0.061 0.000 1.061 208 V CA -0.511 61.842 62.300 0.088 0.000 0.913 208 V CB 1.529 33.378 31.823 0.043 0.000 1.005 208 V HN 0.848 nan 8.190 nan 0.000 0.428 209 A N 3.036 125.910 122.820 0.091 0.000 2.586 209 A HA 0.965 5.285 4.320 -0.000 0.000 0.290 209 A C -1.153 176.500 177.584 0.115 0.000 1.086 209 A CA -0.165 51.842 52.037 -0.051 0.000 0.665 209 A CB 1.971 20.790 19.000 -0.302 0.000 1.279 209 A HN 1.819 nan 8.150 nan 0.000 0.423 210 V N -2.169 117.719 119.914 -0.043 0.000 3.130 210 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 210 V C -1.403 174.758 176.094 0.113 0.000 1.158 210 V CA -0.870 61.524 62.300 0.156 0.000 1.029 210 V CB 1.837 33.769 31.823 0.182 0.000 1.057 210 V HN 0.973 nan 8.190 nan 0.000 0.436 211 L N 2.566 123.935 121.223 0.244 0.000 2.371 211 L HA 0.545 4.885 4.340 -0.000 0.000 0.262 211 L C -0.283 176.653 176.870 0.109 0.000 1.054 211 L CA 0.145 55.127 54.840 0.236 0.000 0.924 211 L CB 0.211 42.465 42.059 0.325 0.000 1.295 211 L HN 0.896 nan 8.230 nan 0.000 0.441 212 D N 1.672 122.116 120.400 0.074 0.000 2.359 212 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 212 D C 1.062 177.370 176.300 0.013 0.000 1.264 212 D CA 0.287 54.302 54.000 0.025 0.000 0.911 212 D CB 0.929 41.748 40.800 0.032 0.000 1.056 212 D HN 0.598 nan 8.370 nan 0.000 0.499 213 Q N 2.651 122.436 119.800 -0.026 0.000 2.226 213 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 213 Q C 1.514 177.509 176.000 -0.008 0.000 0.975 213 Q CA 1.488 57.283 55.803 -0.014 0.000 0.866 213 Q CB 0.117 28.830 28.738 -0.042 0.000 0.915 213 Q HN 0.518 nan 8.270 nan 0.000 0.440 214 S N -0.274 115.416 115.700 -0.015 0.000 2.419 214 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 214 S C 0.727 175.330 174.600 0.006 0.000 1.016 214 S CA 0.030 58.226 58.200 -0.006 0.000 0.974 214 S CB -0.215 62.981 63.200 -0.007 0.000 0.786 214 S HN 0.293 nan 8.310 nan 0.000 0.492 215 R N 2.108 122.617 120.500 0.014 0.000 2.623 215 R HA 0.185 4.525 4.340 -0.000 0.000 0.271 215 R C -1.652 174.660 176.300 0.019 0.000 1.043 215 R CA -1.232 54.880 56.100 0.020 0.000 1.083 215 R CB -0.028 30.290 30.300 0.030 0.000 0.974 215 R HN 0.221 nan 8.270 nan 0.000 0.436 216 P HA -0.178 nan 4.420 nan 0.000 0.211 216 P C 0.738 178.046 177.300 0.013 0.000 1.179 216 P CA 1.427 64.535 63.100 0.013 0.000 0.910 216 P CB 0.239 31.946 31.700 0.010 0.000 0.785 217 R N -1.762 118.744 120.500 0.009 0.000 2.081 217 R HA 0.217 4.557 4.340 -0.000 0.000 0.158 217 R C 0.353 176.653 176.300 0.001 0.000 1.886 217 R CA -0.183 55.915 56.100 -0.003 0.000 1.479 217 R CB 0.318 30.604 30.300 -0.022 0.000 1.254 217 R HN -0.164 nan 8.270 nan 0.000 0.475 218 R N 1.465 121.964 120.500 -0.000 0.000 2.345 218 R HA 0.137 4.477 4.340 -0.000 0.000 0.331 218 R C 0.232 176.579 176.300 0.078 0.000 1.067 218 R CA 0.321 56.437 56.100 0.027 0.000 0.962 218 R CB 1.257 31.570 30.300 0.023 0.000 0.987 218 R HN 0.445 nan 8.270 nan 0.000 0.451 219 A N 4.323 127.210 122.820 0.111 0.000 2.123 219 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 219 A C 0.615 178.306 177.584 0.178 0.000 1.152 219 A CA 0.029 52.142 52.037 0.126 0.000 0.728 219 A CB 0.049 19.123 19.000 0.124 0.000 0.814 219 A HN 0.636 nan 8.150 nan 0.000 0.464 220 F N 1.150 121.145 119.950 0.075 0.000 2.484 220 F HA 0.475 5.002 4.527 -0.000 0.000 0.360 220 F C 0.635 176.473 175.800 0.064 0.000 1.101 220 F CA -0.003 58.050 58.000 0.087 0.000 1.251 220 F CB 0.402 39.437 39.000 0.058 0.000 1.132 220 F HN 0.110 nan 8.300 nan 0.000 0.570 221 R N 6.130 126.271 120.500 -0.599 0.000 2.566 221 R HA 0.359 4.699 4.340 -0.000 0.000 0.271 221 R C -1.279 174.711 176.300 -0.516 0.000 1.071 221 R CA -0.830 55.057 56.100 -0.355 0.000 0.915 221 R CB 1.615 31.840 30.300 -0.124 0.000 1.228 221 R HN 0.812 nan 8.270 nan 0.000 0.449 222 R N 3.240 123.571 120.500 -0.282 0.000 2.500 222 R HA 0.487 4.827 4.340 -0.000 0.000 0.277 222 R C -0.111 176.144 176.300 -0.075 0.000 1.026 222 R CA -0.533 55.464 56.100 -0.173 0.000 1.058 222 R CB 1.162 31.438 30.300 -0.040 0.000 1.078 222 R HN 0.431 nan 8.270 nan 0.000 0.509 223 I N 2.423 122.969 120.570 -0.040 0.000 2.359 223 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 223 I C 0.462 176.583 176.117 0.007 0.000 1.018 223 I CA -0.485 60.807 61.300 -0.014 0.000 1.173 223 I CB 1.535 39.528 38.000 -0.013 0.000 1.326 223 I HN 0.696 nan 8.210 nan 0.000 0.462 224 A N 4.697 127.524 122.820 0.012 0.000 2.325 224 A HA 0.490 4.810 4.320 -0.000 0.000 0.260 224 A C 1.503 179.098 177.584 0.018 0.000 1.133 224 A CA 0.491 52.541 52.037 0.022 0.000 0.801 224 A CB -0.213 18.801 19.000 0.023 0.000 1.092 224 A HN 0.835 nan 8.150 nan 0.000 0.504 225 G N -0.479 108.333 108.800 0.022 0.000 2.739 225 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 225 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 225 G C 1.371 176.277 174.900 0.010 0.000 1.298 225 G CA 2.037 47.147 45.100 0.017 0.000 0.804 225 G HN 0.805 nan 8.290 nan 0.000 0.623 226 T N 1.793 116.353 114.554 0.010 0.000 2.653 226 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 226 T C 2.647 177.350 174.700 0.004 0.000 1.037 226 T CA 2.420 64.524 62.100 0.006 0.000 1.159 226 T CB -0.586 68.286 68.868 0.007 0.000 0.859 226 T HN 0.514 nan 8.240 nan 0.000 0.449 227 A N 0.497 123.320 122.820 0.004 0.000 1.968 227 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 227 A C 2.319 179.901 177.584 -0.003 0.000 1.169 227 A CA 0.820 52.858 52.037 0.001 0.000 0.638 227 A CB -0.669 18.332 19.000 0.002 0.000 0.812 227 A HN 0.485 nan 8.150 nan 0.000 0.446 228 L N -0.541 120.682 121.223 -0.001 0.000 2.156 228 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 228 L C 2.490 179.355 176.870 -0.007 0.000 1.095 228 L CA 0.921 55.758 54.840 -0.005 0.000 0.770 228 L CB -0.355 41.705 42.059 0.003 0.000 0.914 228 L HN 0.437 nan 8.230 nan 0.000 0.439 229 E N 0.341 120.539 120.200 -0.003 0.000 2.065 229 E HA -0.304 4.046 4.350 -0.000 0.000 0.201 229 E C 1.339 177.933 176.600 -0.009 0.000 1.016 229 E CA 1.455 57.853 56.400 -0.004 0.000 0.818 229 E CB -0.359 29.340 29.700 -0.002 0.000 0.749 229 E HN 0.634 nan 8.360 nan 0.000 0.453 230 Q N 0.063 119.857 119.800 -0.009 0.000 2.404 230 Q HA 0.205 4.545 4.340 -0.000 0.000 0.272 230 Q C 1.151 177.140 176.000 -0.019 0.000 0.939 230 Q CA -0.031 55.765 55.803 -0.012 0.000 0.945 230 Q CB 0.207 28.940 28.738 -0.009 0.000 1.195 230 Q HN 0.219 nan 8.270 nan 0.000 0.415 231 L N -2.070 119.139 121.223 -0.024 0.000 2.877 231 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 231 L C 0.128 176.975 176.870 -0.039 0.000 1.027 231 L CA -0.075 54.743 54.840 -0.036 0.000 1.135 231 L CB 0.828 42.862 42.059 -0.042 0.000 2.080 231 L HN 0.066 nan 8.230 nan 0.000 0.560 232 V N 4.945 124.841 119.914 -0.030 0.000 2.387 232 V HA 0.293 4.413 4.120 -0.000 0.000 0.260 232 V C -1.822 174.257 176.094 -0.025 0.000 1.054 232 V CA -1.421 60.862 62.300 -0.028 0.000 0.967 232 V CB 0.528 32.340 31.823 -0.018 0.000 1.036 232 V HN 0.024 nan 8.190 nan 0.000 0.481 233 P HA 0.294 nan 4.420 nan 0.000 0.271 233 P C -0.237 177.050 177.300 -0.021 0.000 1.218 233 P CA -0.174 62.910 63.100 -0.026 0.000 0.780 233 P CB 1.224 32.905 31.700 -0.031 0.000 0.901 234 A N 2.640 125.449 122.820 -0.018 0.000 2.296 234 A HA 0.298 4.618 4.320 -0.000 0.000 0.264 234 A C 0.745 178.320 177.584 -0.015 0.000 1.097 234 A CA -0.473 51.555 52.037 -0.014 0.000 0.811 234 A CB 0.004 18.996 19.000 -0.012 0.000 1.072 234 A HN 0.693 nan 8.150 nan 0.000 0.495 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440