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_B 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 0.015 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.005 19.000 0.009 0.000 0.831 10 E N -0.293 119.919 120.200 0.022 0.000 2.358 10 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 10 E C 1.614 178.236 176.600 0.037 0.000 1.010 10 E CA 0.955 57.375 56.400 0.033 0.000 0.856 10 E CB 0.041 29.760 29.700 0.031 0.000 0.795 10 E HN 0.449 nan 8.360 nan 0.000 0.504 11 Q N 0.290 120.105 119.800 0.025 0.000 2.269 11 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 11 Q C 2.088 178.100 176.000 0.019 0.000 0.946 11 Q CA 0.439 56.257 55.803 0.024 0.000 0.877 11 Q CB 0.160 28.907 28.738 0.016 0.000 0.963 11 Q HN 0.404 nan 8.270 nan 0.000 0.472 12 I N 0.633 121.207 120.570 0.007 0.000 2.099 12 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 12 I C 2.096 178.201 176.117 -0.020 0.000 1.066 12 I CA 1.248 62.538 61.300 -0.016 0.000 1.324 12 I CB -1.170 36.811 38.000 -0.032 0.000 1.037 12 I HN 0.229 nan 8.210 nan 0.000 0.401 13 M N -0.111 119.493 119.600 0.007 0.000 2.279 13 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 13 M C 2.283 178.682 176.300 0.165 0.000 1.062 13 M CA 1.261 56.601 55.300 0.067 0.000 1.099 13 M CB -1.474 31.222 32.600 0.160 0.000 1.394 13 M HN 0.172 nan 8.290 nan 0.000 0.426 14 R N 1.189 121.753 120.500 0.107 0.000 2.070 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 14 R C 1.672 178.029 176.300 0.096 0.000 1.137 14 R CA 1.801 57.964 56.100 0.106 0.000 0.945 14 R CB -0.365 29.975 30.300 0.066 0.000 0.845 14 R HN 0.274 nan 8.270 nan 0.000 0.430 15 D N -0.162 120.270 120.400 0.054 0.000 2.097 15 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 15 D C 1.965 178.284 176.300 0.031 0.000 0.984 15 D CA 0.994 55.013 54.000 0.031 0.000 0.826 15 D CB -0.173 40.630 40.800 0.006 0.000 0.973 15 D HN 0.181 nan 8.370 nan 0.000 0.460 16 R N 0.637 121.142 120.500 0.008 0.000 2.103 16 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 16 R C 2.353 178.748 176.300 0.158 0.000 1.142 16 R CA 0.982 57.062 56.100 -0.034 0.000 0.960 16 R CB -0.928 29.177 30.300 -0.325 0.000 0.858 16 R HN 0.114 nan 8.270 nan 0.000 0.439 17 S N 0.622 116.524 115.700 0.337 0.000 2.368 17 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 17 S C 1.796 176.433 174.600 0.062 0.000 1.030 17 S CA 1.035 59.468 58.200 0.390 0.000 0.999 17 S CB 0.046 63.506 63.200 0.434 0.000 0.844 17 S HN 0.221 nan 8.310 nan 0.000 0.459 18 E N 1.082 121.318 120.200 0.060 0.000 2.072 18 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 18 E C 2.125 178.699 176.600 -0.044 0.000 0.985 18 E CA 0.817 57.221 56.400 0.007 0.000 0.801 18 E CB -0.634 29.080 29.700 0.024 0.000 0.750 18 E HN 0.563 nan 8.360 nan 0.000 0.452 19 L N 0.503 121.703 121.223 -0.038 0.000 2.012 19 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 19 L C 2.287 179.096 176.870 -0.103 0.000 1.073 19 L CA 1.888 56.699 54.840 -0.050 0.000 0.748 19 L CB -0.265 41.777 42.059 -0.029 0.000 0.891 19 L HN 0.065 nan 8.230 nan 0.000 0.431 20 A N -0.082 122.613 122.820 -0.208 0.000 1.855 20 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 20 A C 2.446 179.803 177.584 -0.378 0.000 1.191 20 A CA 1.721 53.531 52.037 -0.380 0.000 0.613 20 A CB -0.729 17.756 19.000 -0.858 0.000 0.829 20 A HN 0.527 nan 8.150 nan 0.000 0.442 21 R N 0.033 120.285 120.500 -0.413 0.000 2.096 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 21 R C 2.136 178.403 176.300 -0.055 0.000 1.139 21 R CA 2.086 58.096 56.100 -0.149 0.000 0.952 21 R CB -0.286 29.995 30.300 -0.032 0.000 0.854 21 R HN 0.543 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 -0.078 4.242 4.320 -0.000 0.000 0.208 22 K C 2.118 178.710 176.600 -0.014 0.000 1.048 22 K CA 1.353 57.629 56.287 -0.020 0.000 0.929 22 K CB -0.354 32.136 32.500 -0.016 0.000 0.713 22 K HN 0.390 nan 8.250 nan 0.000 0.439 23 G N 1.474 110.258 108.800 -0.027 0.000 2.442 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 23 G C 1.494 176.403 174.900 0.016 0.000 1.141 23 G CA 0.774 45.870 45.100 -0.007 0.000 0.763 23 G HN 0.155 nan 8.290 nan 0.000 0.554 24 I N 1.032 121.610 120.570 0.013 0.000 2.333 24 I HA -0.032 4.138 4.170 -0.000 0.000 0.246 24 I C 3.170 179.312 176.117 0.042 0.000 1.106 24 I CA 0.799 62.126 61.300 0.045 0.000 1.411 24 I CB -0.142 37.895 38.000 0.062 0.000 1.082 24 I HN 0.216 nan 8.210 nan 0.000 0.420 25 A N 0.547 123.385 122.820 0.030 0.000 2.121 25 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 25 A C 2.381 179.981 177.584 0.027 0.000 1.154 25 A CA 1.188 53.243 52.037 0.030 0.000 0.679 25 A CB -0.597 18.418 19.000 0.025 0.000 0.795 25 A HN 0.342 nan 8.150 nan 0.000 0.458 26 R N -0.507 120.008 120.500 0.025 0.000 2.240 26 R HA 0.057 4.397 4.340 -0.000 0.000 0.203 26 R C 1.212 177.531 176.300 0.032 0.000 1.011 26 R CA 0.640 56.754 56.100 0.024 0.000 1.007 26 R CB -0.156 30.155 30.300 0.019 0.000 0.911 26 R HN 0.478 nan 8.270 nan 0.000 0.468 27 G N -0.032 108.794 108.800 0.043 0.000 2.537 27 G HA2 0.278 4.238 3.960 -0.000 0.000 0.297 27 G HA3 0.278 4.238 3.960 -0.000 0.000 0.297 27 G C -0.561 174.368 174.900 0.048 0.000 1.310 27 G CA -0.703 44.430 45.100 0.055 0.000 1.027 27 G HN 0.167 nan 8.290 nan 0.000 0.505 28 R N -1.102 119.431 120.500 0.054 0.000 2.668 28 R HA 0.489 4.829 4.340 -0.000 0.000 0.268 28 R C -0.085 176.238 176.300 0.038 0.000 1.232 28 R CA -0.329 55.797 56.100 0.043 0.000 1.166 28 R CB 0.458 30.786 30.300 0.046 0.000 1.179 28 R HN 0.427 nan 8.270 nan 0.000 0.606 29 S N -0.518 115.201 115.700 0.032 0.000 2.704 29 S HA 0.609 5.079 4.470 -0.000 0.000 0.305 29 S C -0.854 173.761 174.600 0.026 0.000 1.107 29 S CA -0.786 57.430 58.200 0.026 0.000 0.993 29 S CB 2.083 65.298 63.200 0.024 0.000 1.110 29 S HN 0.255 nan 8.310 nan 0.000 0.534 30 V N 1.308 121.236 119.914 0.024 0.000 2.888 30 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 30 V C -1.210 174.909 176.094 0.042 0.000 1.114 30 V CA -0.655 61.666 62.300 0.035 0.000 0.940 30 V CB 2.106 33.941 31.823 0.020 0.000 1.021 30 V HN 0.651 nan 8.190 nan 0.000 0.426 31 V N 3.879 123.824 119.914 0.051 0.000 2.531 31 V HA 0.647 4.767 4.120 -0.000 0.000 0.301 31 V C -0.651 175.467 176.094 0.038 0.000 1.034 31 V CA -0.618 61.709 62.300 0.044 0.000 0.865 31 V CB 2.004 33.834 31.823 0.011 0.000 0.995 31 V HN 0.601 nan 8.190 nan 0.000 0.424 32 V N 6.221 126.153 119.914 0.030 0.000 2.487 32 V HA 0.723 4.843 4.120 -0.000 0.000 0.298 32 V C -0.608 175.475 176.094 -0.018 0.000 1.028 32 V CA -0.517 61.740 62.300 -0.071 0.000 0.860 32 V CB 1.552 33.326 31.823 -0.082 0.000 0.991 32 V HN 0.810 nan 8.190 nan 0.000 0.427 33 L N 2.007 123.205 121.223 -0.042 0.000 2.409 33 L HA 0.856 5.196 4.340 -0.000 0.000 0.255 33 L C -0.304 176.663 176.870 0.162 0.000 1.027 33 L CA -0.532 54.365 54.840 0.095 0.000 0.834 33 L CB 1.864 44.019 42.059 0.161 0.000 1.426 33 L HN 0.351 nan 8.230 nan 0.000 0.411 34 T N 2.291 117.002 114.554 0.262 0.000 2.799 34 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 34 T C -0.617 174.350 174.700 0.445 0.000 0.973 34 T CA 0.081 62.359 62.100 0.297 0.000 1.035 34 T CB 0.346 69.358 68.868 0.240 0.000 0.932 34 T HN 0.602 nan 8.240 nan 0.000 0.469 35 F N 0.994 120.990 119.950 0.077 0.000 2.980 35 F HA 0.619 5.146 4.527 -0.000 0.000 0.335 35 F C 1.359 177.170 175.800 0.017 0.000 1.210 35 F CA -1.626 56.396 58.000 0.038 0.000 0.986 35 F CB 0.665 39.671 39.000 0.010 0.000 1.469 35 F HN 0.385 nan 8.300 nan 0.000 0.519 36 R N 0.175 120.637 120.500 -0.064 0.000 2.096 36 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 36 R C 0.804 176.856 176.300 -0.414 0.000 1.139 36 R CA 2.616 58.614 56.100 -0.170 0.000 0.952 36 R CB -0.624 29.688 30.300 0.020 0.000 0.854 36 R HN 0.756 nan 8.270 nan 0.000 0.436 37 D N -1.642 118.232 120.400 -0.877 0.000 2.333 37 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 37 D C 1.020 176.939 176.300 -0.636 0.000 0.984 37 D CA 1.146 54.765 54.000 -0.635 0.000 0.873 37 D CB 1.149 41.739 40.800 -0.351 0.000 0.935 37 D HN 0.548 nan 8.370 nan 0.000 0.521 38 G N -0.452 107.778 108.800 -0.950 0.000 1.969 38 G HA2 0.008 3.968 3.960 -0.000 0.000 0.055 38 G HA3 0.008 3.968 3.960 -0.000 0.000 0.055 38 G C -1.237 173.498 174.900 -0.275 0.000 0.734 38 G CA -0.145 44.701 45.100 -0.423 0.000 1.109 38 G HN 0.071 nan 8.290 nan 0.000 0.348 39 V N 1.133 121.042 119.914 -0.009 0.000 2.789 39 V HA 0.776 4.896 4.120 -0.000 0.000 0.311 39 V C -0.980 175.247 176.094 0.222 0.000 1.073 39 V CA -0.590 61.776 62.300 0.110 0.000 0.921 39 V CB 1.775 33.561 31.823 -0.061 0.000 1.009 39 V HN 0.920 nan 8.190 nan 0.000 0.426 40 L N 4.268 125.532 121.223 0.068 0.000 2.346 40 L HA 0.745 5.085 4.340 -0.000 0.000 0.276 40 L C -1.403 175.276 176.870 -0.318 0.000 1.006 40 L CA 0.040 54.833 54.840 -0.080 0.000 0.817 40 L CB 1.451 43.357 42.059 -0.254 0.000 1.272 40 L HN 0.475 nan 8.230 nan 0.000 0.421 41 F N 4.746 124.729 119.950 0.055 0.000 2.426 41 F HA 0.639 5.166 4.527 -0.000 0.000 0.348 41 F C -0.302 175.513 175.800 0.025 0.000 1.124 41 F CA -0.753 57.282 58.000 0.059 0.000 1.008 41 F CB 1.961 41.023 39.000 0.104 0.000 1.139 41 F HN 0.094 nan 8.300 nan 0.000 0.452 42 V N 3.385 123.395 119.914 0.161 0.000 2.419 42 V HA 0.783 4.903 4.120 -0.000 0.000 0.287 42 V C -0.464 175.688 176.094 0.097 0.000 1.017 42 V CA -0.720 61.636 62.300 0.094 0.000 0.844 42 V CB 1.256 33.093 31.823 0.024 0.000 1.011 42 V HN 0.864 nan 8.190 nan 0.000 0.429 43 A N 3.627 126.510 122.820 0.104 0.000 2.386 43 A HA 0.778 5.098 4.320 -0.000 0.000 0.311 43 A C -0.309 177.316 177.584 0.069 0.000 1.068 43 A CA -0.700 51.388 52.037 0.085 0.000 0.743 43 A CB 1.069 20.128 19.000 0.098 0.000 1.258 43 A HN 0.761 nan 8.150 nan 0.000 0.429 44 E N 1.508 121.741 120.200 0.054 0.000 2.166 44 E HA 0.257 4.607 4.350 -0.000 0.000 0.279 44 E C -0.885 175.750 176.600 0.058 0.000 1.095 44 E CA -0.030 56.398 56.400 0.047 0.000 0.888 44 E CB 0.487 30.209 29.700 0.037 0.000 1.041 44 E HN 0.474 nan 8.360 nan 0.000 0.414 45 N N 4.085 122.820 118.700 0.058 0.000 2.616 45 N HA 0.116 4.856 4.740 -0.000 0.000 0.281 45 N C -2.322 173.212 175.510 0.040 0.000 1.145 45 N CA -1.553 51.532 53.050 0.059 0.000 0.919 45 N CB 1.393 39.934 38.487 0.090 0.000 1.509 45 N HN 0.084 nan 8.380 nan 0.000 0.537 46 P HA -0.023 nan 4.420 nan 0.000 0.223 46 P C 0.271 177.569 177.300 -0.002 0.000 1.151 46 P CA 0.451 63.556 63.100 0.009 0.000 0.787 46 P CB 0.408 32.109 31.700 0.002 0.000 0.788 47 S N -0.075 115.613 115.700 -0.019 0.000 2.610 47 S HA 0.296 4.766 4.470 -0.000 0.000 0.273 47 S C 1.130 175.704 174.600 -0.044 0.000 1.274 47 S CA -0.014 58.156 58.200 -0.051 0.000 1.023 47 S CB 0.447 63.583 63.200 -0.106 0.000 0.962 47 S HN 0.203 nan 8.310 nan 0.000 0.523 48 T N 0.741 115.265 114.554 -0.050 0.000 3.040 48 T HA 0.441 4.791 4.350 -0.000 0.000 0.266 48 T C 1.152 175.800 174.700 -0.086 0.000 1.005 48 T CA 0.214 62.311 62.100 -0.006 0.000 0.906 48 T CB 0.282 69.176 68.868 0.043 0.000 1.082 48 T HN 0.535 nan 8.240 nan 0.000 0.531 49 A N 1.443 124.151 122.820 -0.187 0.000 1.942 49 A HA 0.594 4.914 4.320 -0.000 0.000 0.209 49 A C 0.785 178.117 177.584 -0.420 0.000 1.214 49 A CA 0.070 51.983 52.037 -0.207 0.000 0.686 49 A CB -0.028 18.902 19.000 -0.116 0.000 0.871 49 A HN 0.487 nan 8.150 nan 0.000 0.460 50 L N 2.411 123.379 121.223 -0.425 0.000 2.265 50 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 50 L C -0.494 176.174 176.870 -0.337 0.000 1.033 50 L CA -0.751 53.853 54.840 -0.395 0.000 0.814 50 L CB 0.834 42.592 42.059 -0.502 0.000 1.203 50 L HN 0.353 nan 8.230 nan 0.000 0.423 51 H N 2.639 121.850 119.070 0.235 0.000 2.544 51 H HA 0.386 4.942 4.556 -0.000 0.000 0.342 51 H C -0.236 175.344 175.328 0.419 0.000 1.185 51 H CA -0.648 55.560 56.048 0.266 0.000 1.264 51 H CB 2.152 32.038 29.762 0.207 0.000 1.607 51 H HN 0.508 nan 8.280 nan 0.000 0.550 52 K N 0.309 120.963 120.400 0.422 0.000 2.481 52 K HA 0.269 4.589 4.320 -0.000 0.000 0.210 52 K C -0.408 176.285 176.600 0.155 0.000 1.161 52 K CA 0.154 56.596 56.287 0.260 0.000 1.023 52 K CB 1.414 33.972 32.500 0.097 0.000 0.971 52 K HN 0.092 nan 8.250 nan 0.000 0.577 53 V N 0.839 120.879 119.914 0.211 0.000 2.680 53 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 53 V C -0.595 175.554 176.094 0.093 0.000 1.052 53 V CA -0.793 61.562 62.300 0.092 0.000 0.908 53 V CB 1.766 33.616 31.823 0.045 0.000 1.001 53 V HN 0.150 nan 8.190 nan 0.000 0.431 54 S N 2.241 117.901 115.700 -0.067 0.000 2.567 54 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 54 S C -1.130 172.938 174.600 -0.887 0.000 1.152 54 S CA -0.678 57.275 58.200 -0.413 0.000 0.835 54 S CB 1.831 64.915 63.200 -0.194 0.000 1.115 54 S HN 0.961 nan 8.310 nan 0.000 0.459 55 E N 2.239 121.598 120.200 -1.401 0.000 2.373 55 E HA 0.332 4.682 4.350 -0.000 0.000 0.267 55 E C 0.017 176.409 176.600 -0.347 0.000 1.032 55 E CA -0.385 55.402 56.400 -1.021 0.000 0.889 55 E CB 0.577 29.809 29.700 -0.779 0.000 0.984 55 E HN 0.665 nan 8.360 nan 0.000 0.425 56 L N 3.103 124.272 121.223 -0.090 0.000 2.453 56 L HA 0.239 4.579 4.340 -0.000 0.000 0.190 56 L C 0.234 177.211 176.870 0.179 0.000 1.093 56 L CA 0.061 54.935 54.840 0.056 0.000 0.834 56 L CB 0.277 42.438 42.059 0.170 0.000 1.090 56 L HN 0.623 nan 8.230 nan 0.000 0.489 57 Y N -0.882 119.431 120.300 0.022 0.000 3.059 57 Y HA 0.155 4.705 4.550 -0.000 0.000 0.301 57 Y C 0.605 176.543 175.900 0.063 0.000 1.677 57 Y CA -0.961 57.160 58.100 0.035 0.000 1.079 57 Y CB 0.363 38.851 38.460 0.047 0.000 1.534 57 Y HN -0.079 nan 8.280 nan 0.000 0.473 58 D N 0.294 120.544 120.400 -0.250 0.000 2.126 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.190 58 D C 0.912 177.257 176.300 0.075 0.000 1.001 58 D CA 1.835 55.758 54.000 -0.127 0.000 0.841 58 D CB 0.118 40.826 40.800 -0.153 0.000 0.949 58 D HN 0.294 nan 8.370 nan 0.000 0.446 59 R N -0.275 120.322 120.500 0.162 0.000 2.613 59 R HA 0.342 4.683 4.340 -0.000 0.000 0.361 59 R C -0.167 176.270 176.300 0.228 0.000 1.072 59 R CA -0.165 56.042 56.100 0.178 0.000 1.089 59 R CB 0.420 30.809 30.300 0.149 0.000 1.343 59 R HN 0.193 nan 8.270 nan 0.000 0.571 60 L N -0.317 121.061 121.223 0.258 0.000 2.362 60 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 60 L C 0.326 177.370 176.870 0.290 0.000 1.002 60 L CA -1.077 53.932 54.840 0.281 0.000 0.818 60 L CB 2.326 44.545 42.059 0.266 0.000 1.298 60 L HN 0.027 nan 8.230 nan 0.000 0.420 61 G N 1.019 110.041 108.800 0.369 0.000 2.533 61 G HA2 0.682 4.642 3.960 -0.000 0.000 0.304 61 G HA3 0.682 4.642 3.960 -0.000 0.000 0.304 61 G C -2.120 172.968 174.900 0.313 0.000 1.263 61 G CA -0.355 44.945 45.100 0.333 0.000 0.964 61 G HN 0.348 nan 8.290 nan 0.000 0.479 62 F N 0.988 120.872 119.950 -0.111 0.000 2.556 62 F HA 0.795 5.322 4.527 -0.000 0.000 0.314 62 F C -0.308 175.392 175.800 -0.166 0.000 1.106 62 F CA -0.818 57.149 58.000 -0.056 0.000 0.911 62 F CB 2.246 41.223 39.000 -0.038 0.000 1.190 62 F HN 0.790 nan 8.300 nan 0.000 0.448 63 A N 3.923 126.354 122.820 -0.648 0.000 2.520 63 A HA 0.968 5.288 4.320 -0.000 0.000 0.298 63 A C -1.791 175.290 177.584 -0.839 0.000 1.051 63 A CA -0.080 51.666 52.037 -0.486 0.000 0.690 63 A CB 1.262 20.261 19.000 -0.003 0.000 1.281 63 A HN 1.676 nan 8.150 nan 0.000 0.402 64 A N 0.472 122.852 122.820 -0.733 0.000 2.593 64 A HA 0.934 5.254 4.320 -0.000 0.000 0.290 64 A C -0.655 176.496 177.584 -0.722 0.000 1.126 64 A CA -0.049 51.516 52.037 -0.787 0.000 0.695 64 A CB 1.268 19.691 19.000 -0.962 0.000 1.290 64 A HN 2.347 nan 8.150 nan 0.000 0.414 65 V N -2.208 117.428 119.914 -0.465 0.000 3.078 65 V HA 1.032 5.152 4.120 -0.000 0.000 0.311 65 V C 0.329 176.468 176.094 0.074 0.000 1.138 65 V CA 0.179 62.370 62.300 -0.182 0.000 1.007 65 V CB 0.887 32.678 31.823 -0.054 0.000 1.045 65 V HN 2.886 nan 8.190 nan 0.000 0.432 66 G N 1.365 110.313 108.800 0.248 0.000 2.341 66 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.196 66 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.196 66 G C -0.661 174.444 174.900 0.343 0.000 1.231 66 G CA -0.214 45.051 45.100 0.276 0.000 1.155 66 G HN 1.036 nan 8.290 nan 0.000 0.529 67 K N 0.476 120.991 120.400 0.191 0.000 2.349 67 K HA 0.388 4.708 4.320 -0.000 0.000 0.289 67 K C 1.153 177.597 176.600 -0.261 0.000 1.064 67 K CA -0.248 56.047 56.287 0.014 0.000 0.947 67 K CB 0.399 32.853 32.500 -0.075 0.000 1.007 67 K HN 0.555 nan 8.250 nan 0.000 0.478 68 Y N 5.625 125.623 120.300 -0.503 0.000 2.040 68 Y HA -0.423 4.127 4.550 -0.000 0.000 0.275 68 Y C 1.997 177.350 175.900 -0.912 0.000 1.171 68 Y CA 2.632 60.069 58.100 -1.105 0.000 1.123 68 Y CB -0.180 37.996 38.460 -0.473 0.000 0.963 68 Y HN 0.824 nan 8.280 nan 0.000 0.493 69 N N 0.439 118.841 118.700 -0.496 0.000 2.192 69 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 69 N C 1.327 176.544 175.510 -0.488 0.000 1.013 69 N CA 2.153 54.936 53.050 -0.445 0.000 0.863 69 N CB -0.701 37.680 38.487 -0.177 0.000 0.990 69 N HN 0.673 nan 8.380 nan 0.000 0.430 70 E N -0.043 119.839 120.200 -0.529 0.000 2.076 70 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 70 E C 1.715 178.207 176.600 -0.181 0.000 0.979 70 E CA 1.057 57.134 56.400 -0.539 0.000 0.807 70 E CB -0.322 28.834 29.700 -0.907 0.000 0.761 70 E HN 0.609 nan 8.360 nan 0.000 0.454 71 F N 1.401 121.292 119.950 -0.098 0.000 2.512 71 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 71 F C 2.002 177.797 175.800 -0.009 0.000 1.110 71 F CA 0.648 58.681 58.000 0.055 0.000 1.446 71 F CB -0.413 38.656 39.000 0.115 0.000 1.092 71 F HN -0.134 nan 8.300 nan 0.000 0.554 72 E N 1.418 121.416 120.200 -0.336 0.000 2.106 72 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 72 E C 2.070 178.574 176.600 -0.160 0.000 0.984 72 E CA 1.480 57.681 56.400 -0.331 0.000 0.806 72 E CB -0.688 28.486 29.700 -0.877 0.000 0.750 72 E HN 0.419 nan 8.360 nan 0.000 0.458 73 N N 0.435 119.061 118.700 -0.123 0.000 2.084 73 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 73 N C 1.884 177.444 175.510 0.082 0.000 1.030 73 N CA 1.484 54.531 53.050 -0.005 0.000 0.849 73 N CB -0.237 38.282 38.487 0.054 0.000 1.012 73 N HN 0.308 nan 8.380 nan 0.000 0.423 74 L N 0.663 121.997 121.223 0.185 0.000 2.201 74 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 74 L C 2.821 179.798 176.870 0.179 0.000 1.105 74 L CA 0.589 55.597 54.840 0.280 0.000 0.775 74 L CB -0.349 41.912 42.059 0.336 0.000 0.913 74 L HN 0.223 nan 8.230 nan 0.000 0.440 75 R N 0.575 121.010 120.500 -0.108 0.000 2.066 75 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 75 R C 2.501 178.638 176.300 -0.271 0.000 1.131 75 R CA 1.298 57.029 56.100 -0.615 0.000 0.955 75 R CB -0.024 29.822 30.300 -0.758 0.000 0.851 75 R HN 0.284 nan 8.270 nan 0.000 0.432 76 R N 0.003 120.422 120.500 -0.135 0.000 2.073 76 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 76 R C 2.380 178.665 176.300 -0.025 0.000 1.134 76 R CA 1.387 57.444 56.100 -0.072 0.000 0.952 76 R CB -0.465 29.808 30.300 -0.045 0.000 0.850 76 R HN 0.253 nan 8.270 nan 0.000 0.433 77 A N 1.082 123.911 122.820 0.016 0.000 1.908 77 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 77 A C 2.432 180.018 177.584 0.003 0.000 1.181 77 A CA 1.897 53.949 52.037 0.025 0.000 0.627 77 A CB -1.211 17.821 19.000 0.054 0.000 0.818 77 A HN 0.492 nan 8.150 nan 0.000 0.445 78 G N -0.107 108.705 108.800 0.020 0.000 2.418 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 78 G C 1.526 176.434 174.900 0.013 0.000 1.158 78 G CA 1.109 46.193 45.100 -0.026 0.000 0.771 78 G HN 0.493 nan 8.290 nan 0.000 0.545 79 I N 0.273 120.837 120.570 -0.009 0.000 2.179 79 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 79 I C 2.789 178.916 176.117 0.016 0.000 1.088 79 I CA 0.446 61.750 61.300 0.006 0.000 1.357 79 I CB -0.301 37.683 38.000 -0.026 0.000 1.051 79 I HN 0.022 nan 8.210 nan 0.000 0.409 80 V N 0.598 120.517 119.914 0.009 0.000 2.255 80 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 80 V C 2.534 178.633 176.094 0.008 0.000 1.051 80 V CA 2.544 64.849 62.300 0.008 0.000 1.018 80 V CB -0.919 30.910 31.823 0.010 0.000 0.641 80 V HN 0.501 nan 8.190 nan 0.000 0.445 81 H N 0.459 119.479 119.070 -0.084 0.000 2.319 81 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 81 H C 2.116 177.364 175.328 -0.133 0.000 1.092 81 H CA 2.178 58.161 56.048 -0.109 0.000 1.302 81 H CB -0.282 29.385 29.762 -0.158 0.000 1.373 81 H HN 0.372 nan 8.280 nan 0.000 0.497 82 A N 0.381 123.103 122.820 -0.162 0.000 1.873 82 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 82 A C 2.148 179.468 177.584 -0.440 0.000 1.186 82 A CA 1.740 53.552 52.037 -0.376 0.000 0.616 82 A CB -0.476 18.352 19.000 -0.286 0.000 0.823 82 A HN 0.539 nan 8.150 nan 0.000 0.442 83 D N -0.657 119.665 120.400 -0.131 0.000 2.144 83 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 83 D C 1.906 178.208 176.300 0.004 0.000 0.984 83 D CA 1.478 55.506 54.000 0.047 0.000 0.834 83 D CB -0.344 40.513 40.800 0.095 0.000 0.955 83 D HN 0.515 nan 8.370 nan 0.000 0.465 84 M N 0.470 120.032 119.600 -0.064 0.000 2.099 84 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 84 M C 1.846 178.115 176.300 -0.050 0.000 1.067 84 M CA 1.290 56.567 55.300 -0.039 0.000 1.124 84 M CB 0.078 32.635 32.600 -0.071 0.000 1.353 84 M HN -0.159 nan 8.290 nan 0.000 0.410 85 R N 0.323 120.721 120.500 -0.170 0.000 2.096 85 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 85 R C 2.300 178.617 176.300 0.029 0.000 1.127 85 R CA 1.627 57.678 56.100 -0.082 0.000 0.968 85 R CB -1.624 28.543 30.300 -0.223 0.000 0.861 85 R HN 0.609 nan 8.270 nan 0.000 0.440 86 G N -0.290 108.474 108.800 -0.061 0.000 2.422 86 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 86 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 86 G C 1.403 176.384 174.900 0.136 0.000 1.146 86 G CA 0.514 45.657 45.100 0.072 0.000 0.769 86 G HN 0.339 nan 8.290 nan 0.000 0.547 87 Y N 1.828 122.129 120.300 0.001 0.000 2.220 87 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 87 Y C 3.031 178.874 175.900 -0.094 0.000 1.129 87 Y CA 1.512 59.598 58.100 -0.022 0.000 1.161 87 Y CB -0.105 38.336 38.460 -0.031 0.000 0.997 87 Y HN 0.206 nan 8.280 nan 0.000 0.522 88 S N -0.689 114.887 115.700 -0.207 0.000 2.423 88 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 88 S C 0.353 174.534 174.600 -0.698 0.000 1.014 88 S CA 1.468 59.364 58.200 -0.505 0.000 0.965 88 S CB -0.233 62.597 63.200 -0.618 0.000 0.785 88 S HN 0.516 nan 8.310 nan 0.000 0.495 89 Y N 0.012 120.243 120.300 -0.116 0.000 2.420 89 Y HA 0.524 5.074 4.550 -0.000 0.000 0.099 89 Y C -0.055 175.798 175.900 -0.077 0.000 1.023 89 Y CA -1.068 56.977 58.100 -0.092 0.000 1.758 89 Y CB 0.181 38.600 38.460 -0.069 0.000 1.102 89 Y HN -0.033 nan 8.280 nan 0.000 0.246 90 D N -1.292 119.218 120.400 0.183 0.000 2.601 90 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 90 D C 0.273 176.654 176.300 0.135 0.000 1.106 90 D CA -0.504 53.559 54.000 0.106 0.000 0.873 90 D CB 1.619 42.465 40.800 0.076 0.000 1.515 90 D HN 0.200 nan 8.370 nan 0.000 0.468 91 R N 0.991 121.591 120.500 0.168 0.000 2.103 91 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 91 R C 1.573 178.022 176.300 0.248 0.000 1.142 91 R CA 1.196 57.472 56.100 0.293 0.000 0.960 91 R CB -0.117 30.331 30.300 0.247 0.000 0.858 91 R HN 0.349 nan 8.270 nan 0.000 0.439 92 R N 0.496 121.081 120.500 0.143 0.000 2.328 92 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 92 R C 1.012 177.347 176.300 0.059 0.000 1.056 92 R CA 0.826 56.986 56.100 0.101 0.000 1.016 92 R CB 0.059 30.398 30.300 0.065 0.000 0.872 92 R HN 0.265 nan 8.270 nan 0.000 0.471 93 D N -0.273 120.150 120.400 0.038 0.000 2.349 93 D HA -0.004 4.636 4.640 -0.000 0.000 0.215 93 D C -0.246 176.016 176.300 -0.064 0.000 1.016 93 D CA 0.423 54.400 54.000 -0.038 0.000 0.870 93 D CB 0.515 41.260 40.800 -0.093 0.000 0.917 93 D HN -0.043 nan 8.370 nan 0.000 0.524 94 V N 2.540 122.431 119.914 -0.038 0.000 2.405 94 V HA 0.091 4.211 4.120 -0.000 0.000 0.264 94 V C 0.811 176.888 176.094 -0.028 0.000 1.048 94 V CA 0.033 62.261 62.300 -0.120 0.000 0.966 94 V CB 0.693 32.311 31.823 -0.343 0.000 1.015 94 V HN 0.130 nan 8.190 nan 0.000 0.477 95 T N 1.731 116.263 114.554 -0.036 0.000 2.918 95 T HA 0.545 4.895 4.350 -0.000 0.000 0.286 95 T C 1.313 176.023 174.700 0.017 0.000 1.026 95 T CA -0.009 62.097 62.100 0.010 0.000 1.031 95 T CB 1.901 70.766 68.868 -0.005 0.000 1.046 95 T HN 0.553 nan 8.240 nan 0.000 0.479 96 G N 0.665 109.508 108.800 0.072 0.000 2.408 96 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 96 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 96 G C 1.483 176.304 174.900 -0.132 0.000 1.150 96 G CA 0.674 45.825 45.100 0.085 0.000 0.776 96 G HN 0.840 nan 8.290 nan 0.000 0.542 97 R N 0.381 120.769 120.500 -0.187 0.000 2.096 97 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 97 R C 2.667 178.783 176.300 -0.306 0.000 1.127 97 R CA 1.782 57.601 56.100 -0.470 0.000 0.968 97 R CB -0.473 29.727 30.300 -0.168 0.000 0.861 97 R HN 0.321 nan 8.270 nan 0.000 0.440 98 S N -0.097 115.513 115.700 -0.149 0.000 2.356 98 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 98 S C 1.805 176.346 174.600 -0.099 0.000 1.032 98 S CA 1.197 59.344 58.200 -0.088 0.000 1.005 98 S CB -0.170 63.012 63.200 -0.030 0.000 0.867 98 S HN 0.323 nan 8.310 nan 0.000 0.449 99 L N 1.530 122.698 121.223 -0.091 0.000 2.056 99 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 99 L C 2.791 179.536 176.870 -0.209 0.000 1.078 99 L CA 1.588 56.328 54.840 -0.167 0.000 0.749 99 L CB -0.922 41.108 42.059 -0.050 0.000 0.901 99 L HN 0.395 nan 8.230 nan 0.000 0.433 100 A N -0.449 122.276 122.820 -0.159 0.000 1.883 100 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 100 A C 2.181 179.701 177.584 -0.106 0.000 1.186 100 A CA 2.017 53.987 52.037 -0.110 0.000 0.624 100 A CB -0.688 18.027 19.000 -0.475 0.000 0.822 100 A HN 0.501 nan 8.150 nan 0.000 0.444 101 N N 0.191 118.780 118.700 -0.185 0.000 2.166 101 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 101 N C 1.938 177.369 175.510 -0.131 0.000 1.019 101 N CA 1.457 54.428 53.050 -0.131 0.000 0.856 101 N CB -0.408 38.004 38.487 -0.126 0.000 0.993 101 N HN 0.491 nan 8.380 nan 0.000 0.426 102 A N 0.373 123.057 122.820 -0.226 0.000 1.898 102 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 102 A C 1.976 179.431 177.584 -0.215 0.000 1.181 102 A CA 0.990 52.833 52.037 -0.324 0.000 0.620 102 A CB -0.983 17.606 19.000 -0.684 0.000 0.819 102 A HN 0.365 nan 8.150 nan 0.000 0.442 103 Y N -0.197 120.032 120.300 -0.118 0.000 2.181 103 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 103 Y C 2.974 178.840 175.900 -0.057 0.000 1.146 103 Y CA 0.709 58.775 58.100 -0.056 0.000 1.164 103 Y CB -0.212 38.248 38.460 0.001 0.000 0.982 103 Y HN 0.380 nan 8.280 nan 0.000 0.515 104 A N -0.167 122.708 122.820 0.092 0.000 1.883 104 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 104 A C 2.018 179.600 177.584 -0.004 0.000 1.186 104 A CA 2.009 54.059 52.037 0.020 0.000 0.624 104 A CB -0.787 18.206 19.000 -0.012 0.000 0.822 104 A HN 0.379 nan 8.150 nan 0.000 0.444 105 Q N -0.484 119.302 119.800 -0.024 0.000 2.030 105 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 105 Q C 2.224 178.211 176.000 -0.023 0.000 0.986 105 Q CA 2.562 58.346 55.803 -0.032 0.000 0.843 105 Q CB -1.018 27.686 28.738 -0.057 0.000 0.904 105 Q HN 0.651 nan 8.270 nan 0.000 0.420 106 T N 0.679 115.219 114.554 -0.023 0.000 2.652 106 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 106 T C 1.790 176.471 174.700 -0.032 0.000 1.039 106 T CA 1.474 63.560 62.100 -0.024 0.000 1.153 106 T CB -0.400 68.469 68.868 0.002 0.000 0.863 106 T HN 0.204 nan 8.240 nan 0.000 0.428 107 L N 0.607 121.831 121.223 0.001 0.000 2.131 107 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 107 L C 2.955 179.849 176.870 0.039 0.000 1.092 107 L CA 1.185 56.024 54.840 -0.002 0.000 0.759 107 L CB -0.838 41.240 42.059 0.032 0.000 0.903 107 L HN 0.379 nan 8.230 nan 0.000 0.435 108 G N -1.020 107.794 108.800 0.024 0.000 2.418 108 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 108 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 108 G C 1.583 176.539 174.900 0.093 0.000 1.158 108 G CA 1.222 46.353 45.100 0.052 0.000 0.771 108 G HN 0.267 nan 8.290 nan 0.000 0.545 109 T N 1.175 115.751 114.554 0.038 0.000 2.821 109 T HA 0.024 4.374 4.350 -0.000 0.000 0.267 109 T C 2.382 177.095 174.700 0.022 0.000 1.046 109 T CA 0.665 62.780 62.100 0.025 0.000 1.139 109 T CB -0.095 68.769 68.868 -0.007 0.000 0.871 109 T HN 0.231 nan 8.240 nan 0.000 0.454 110 I N 0.314 120.881 120.570 -0.006 0.000 2.226 110 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 110 I C 2.071 178.228 176.117 0.066 0.000 1.100 110 I CA 1.248 62.526 61.300 -0.037 0.000 1.374 110 I CB -0.338 37.529 38.000 -0.222 0.000 1.057 110 I HN 0.162 nan 8.210 nan 0.000 0.413 111 F N 1.224 121.177 119.950 0.005 0.000 2.333 111 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 111 F C 2.277 178.104 175.800 0.046 0.000 1.083 111 F CA 1.577 59.615 58.000 0.062 0.000 1.395 111 F CB -0.192 38.864 39.000 0.094 0.000 1.056 111 F HN -0.075 nan 8.300 nan 0.000 0.529 112 T N -1.108 113.479 114.554 0.055 0.000 3.033 112 T HA 0.026 4.376 4.350 -0.000 0.000 0.248 112 T C 1.559 176.232 174.700 -0.044 0.000 1.040 112 T CA 0.990 63.081 62.100 -0.014 0.000 1.133 112 T CB 0.161 69.070 68.868 0.067 0.000 0.895 112 T HN 0.251 nan 8.240 nan 0.000 0.465 113 E N 0.015 120.202 120.200 -0.022 0.000 2.330 113 E HA 0.154 4.504 4.350 -0.000 0.000 0.200 113 E C 0.552 177.138 176.600 -0.023 0.000 0.922 113 E CA 0.001 56.388 56.400 -0.022 0.000 0.935 113 E CB 0.397 30.091 29.700 -0.010 0.000 0.917 113 E HN 0.197 nan 8.360 nan 0.000 0.491 114 Q N 0.723 120.513 119.800 -0.018 0.000 2.454 114 Q HA 0.036 4.376 4.340 -0.000 0.000 0.247 114 Q C -1.684 174.312 176.000 -0.008 0.000 1.028 114 Q CA -0.965 54.839 55.803 0.001 0.000 0.910 114 Q CB 0.090 28.846 28.738 0.029 0.000 1.276 114 Q HN 0.003 nan 8.270 nan 0.000 0.489 115 P HA -0.084 nan 4.420 nan 0.000 0.218 115 P C -0.202 177.095 177.300 -0.005 0.000 1.148 115 P CA 1.466 64.565 63.100 -0.002 0.000 0.822 115 P CB 0.379 32.085 31.700 0.010 0.000 0.784 116 K N -0.824 119.592 120.400 0.027 0.000 2.501 116 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 116 K C -2.886 173.775 176.600 0.101 0.000 0.934 116 K CA -2.465 53.843 56.287 0.035 0.000 0.797 116 K CB 1.967 34.492 32.500 0.042 0.000 1.270 116 K HN -0.243 nan 8.250 nan 0.000 0.431 117 P HA 0.029 nan 4.420 nan 0.000 0.274 117 P C -0.952 176.564 177.300 0.360 0.000 1.246 117 P CA -0.258 62.980 63.100 0.231 0.000 0.795 117 P CB 0.396 32.262 31.700 0.276 0.000 1.006 118 Y N 0.345 120.752 120.300 0.179 0.000 2.393 118 Y HA 0.097 4.647 4.550 -0.000 0.000 0.338 118 Y C 1.207 177.193 175.900 0.143 0.000 1.029 118 Y CA -0.166 58.019 58.100 0.141 0.000 1.239 118 Y CB 0.078 38.629 38.460 0.151 0.000 1.170 118 Y HN 0.356 nan 8.280 nan 0.000 0.515 119 E N 3.383 123.677 120.200 0.157 0.000 1.972 119 E HA 0.329 4.679 4.350 -0.000 0.000 0.292 119 E C -0.951 175.745 176.600 0.159 0.000 1.193 119 E CA -0.100 56.356 56.400 0.094 0.000 1.228 119 E CB 0.127 29.842 29.700 0.025 0.000 1.167 119 E HN 0.234 nan 8.360 nan 0.000 0.479 120 V N 1.381 121.443 119.914 0.247 0.000 3.114 120 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 120 V C -0.614 175.603 176.094 0.206 0.000 1.168 120 V CA -0.945 61.508 62.300 0.254 0.000 1.015 120 V CB 2.604 34.623 31.823 0.327 0.000 1.050 120 V HN 0.393 nan 8.190 nan 0.000 0.433 121 E N 1.531 121.787 120.200 0.093 0.000 2.290 121 E HA 0.723 5.073 4.350 -0.000 0.000 0.274 121 E C -1.953 174.575 176.600 -0.121 0.000 0.889 121 E CA -0.470 55.939 56.400 0.016 0.000 0.760 121 E CB 2.165 31.881 29.700 0.026 0.000 1.206 121 E HN 0.627 nan 8.360 nan 0.000 0.419 122 I N 2.587 123.058 120.570 -0.165 0.000 2.689 122 I HA 0.467 4.637 4.170 -0.000 0.000 0.299 122 I C -0.916 175.055 176.117 -0.243 0.000 1.059 122 I CA -1.098 60.004 61.300 -0.331 0.000 1.055 122 I CB 2.085 39.822 38.000 -0.438 0.000 1.243 122 I HN 0.549 nan 8.210 nan 0.000 0.425 123 C N 5.859 124.979 119.300 -0.301 0.000 2.396 123 C HA 0.743 5.203 4.460 -0.000 0.000 0.321 123 C C -0.667 174.317 174.990 -0.010 0.000 1.233 123 C CA -0.266 58.696 59.018 -0.094 0.000 1.440 123 C CB 0.915 28.638 27.740 -0.029 0.000 2.110 123 C HN 0.531 nan 8.230 nan 0.000 0.473 124 V N 5.689 125.700 119.914 0.161 0.000 2.417 124 V HA 0.773 4.893 4.120 -0.000 0.000 0.291 124 V C 0.479 176.770 176.094 0.328 0.000 1.024 124 V CA -0.119 62.354 62.300 0.287 0.000 0.861 124 V CB 1.379 33.400 31.823 0.331 0.000 0.985 124 V HN 1.118 nan 8.190 nan 0.000 0.436 125 A N 4.260 127.302 122.820 0.370 0.000 2.342 125 A HA 0.843 5.163 4.320 -0.000 0.000 0.323 125 A C -0.514 177.256 177.584 0.311 0.000 1.125 125 A CA -0.578 51.650 52.037 0.317 0.000 0.785 125 A CB 1.263 20.464 19.000 0.335 0.000 1.221 125 A HN 0.852 nan 8.150 nan 0.000 0.463 126 E N 1.640 121.980 120.200 0.234 0.000 2.248 126 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 126 E C -1.814 174.872 176.600 0.143 0.000 0.877 126 E CA -0.540 55.985 56.400 0.208 0.000 0.759 126 E CB 2.115 31.944 29.700 0.215 0.000 1.182 126 E HN 0.572 nan 8.360 nan 0.000 0.418 127 V N 3.483 123.477 119.914 0.133 0.000 2.815 127 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 127 V C 0.433 176.571 176.094 0.073 0.000 1.064 127 V CA 0.050 62.399 62.300 0.082 0.000 0.952 127 V CB 1.672 33.539 31.823 0.074 0.000 1.020 127 V HN 0.823 nan 8.190 nan 0.000 0.439 128 G N 4.154 112.980 108.800 0.044 0.000 2.684 128 G HA2 0.310 4.270 3.960 -0.000 0.000 0.255 128 G HA3 0.310 4.270 3.960 -0.000 0.000 0.255 128 G C -0.067 174.858 174.900 0.041 0.000 1.219 128 G CA -0.586 44.539 45.100 0.041 0.000 0.901 128 G HN 0.876 nan 8.290 nan 0.000 0.548 129 R N -1.197 119.325 120.500 0.037 0.000 2.707 129 R HA 0.194 4.534 4.340 -0.000 0.000 0.270 129 R C 1.769 178.083 176.300 0.022 0.000 1.083 129 R CA -0.698 55.423 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 1.306 121.232 119.914 0.020 0.000 2.236 130 V HA -0.334 3.786 4.120 -0.000 0.000 0.255 130 V C 2.135 178.233 176.094 0.007 0.000 1.068 130 V CA 2.478 64.786 62.300 0.012 0.000 1.044 130 V CB -1.098 30.732 31.823 0.012 0.000 0.653 130 V HN 1.109 nan 8.190 nan 0.000 0.448 131 G N -1.335 107.470 108.800 0.008 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 0.004 0.000 1.189 131 G CA 0.758 45.861 45.100 0.005 0.000 0.796 131 G HN 0.548 nan 8.290 nan 0.000 0.532 132 S N 1.701 117.406 115.700 0.008 0.000 2.806 132 S HA 0.011 4.481 4.470 -0.000 0.000 0.334 132 S C -0.761 173.842 174.600 0.004 0.000 1.226 132 S CA 0.191 58.396 58.200 0.008 0.000 1.017 132 S CB 0.897 64.106 63.200 0.015 0.000 0.712 132 S HN 0.260 nan 8.310 nan 0.000 0.491 133 P HA 0.157 nan 4.420 nan 0.000 0.262 133 P C -0.238 177.063 177.300 0.002 0.000 1.304 133 P CA -0.211 62.889 63.100 -0.000 0.000 0.859 133 P CB 0.126 31.826 31.700 0.001 0.000 1.310 134 K N 2.050 122.454 120.400 0.006 0.000 2.484 134 K HA 0.278 4.598 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 -0.021 56.272 56.287 0.009 0.000 1.029 134 K CB -0.200 32.310 32.500 0.017 0.000 0.902 134 K HN 0.015 nan 8.250 nan 0.000 0.481 135 A N 7.009 129.834 122.820 0.008 0.000 2.401 135 A HA 0.348 4.668 4.320 -0.000 0.000 0.259 135 A C -2.039 175.551 177.584 0.009 0.000 1.103 135 A CA -1.309 50.734 52.037 0.010 0.000 0.789 135 A CB -0.464 18.548 19.000 0.020 0.000 1.035 135 A HN 0.775 nan 8.150 nan 0.000 0.491 136 P HA 0.074 nan 4.420 nan 0.000 0.269 136 P C -0.679 176.618 177.300 -0.005 0.000 1.211 136 P CA 0.239 63.347 63.100 0.013 0.000 0.781 136 P CB 0.510 32.215 31.700 0.008 0.000 0.877 137 Q N 0.753 120.551 119.800 -0.003 0.000 2.397 137 Q HA 0.648 4.988 4.340 -0.000 0.000 0.275 137 Q C -1.507 174.436 176.000 -0.096 0.000 1.090 137 Q CA -0.639 55.111 55.803 -0.088 0.000 0.809 137 Q CB 1.402 30.097 28.738 -0.071 0.000 1.362 137 Q HN 0.358 nan 8.270 nan 0.000 0.431 138 L N 3.118 124.189 121.223 -0.253 0.000 2.381 138 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 138 L C -1.208 175.443 176.870 -0.365 0.000 0.997 138 L CA -0.972 53.765 54.840 -0.172 0.000 0.818 138 L CB 1.675 43.655 42.059 -0.133 0.000 1.310 138 L HN 0.678 nan 8.230 nan 0.000 0.416 139 Y N 0.933 121.236 120.300 0.005 0.000 2.477 139 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 139 Y C -0.320 175.567 175.900 -0.022 0.000 0.981 139 Y CA -0.728 57.368 58.100 -0.007 0.000 1.033 139 Y CB 2.407 40.883 38.460 0.027 0.000 1.245 139 Y HN 0.418 nan 8.280 nan 0.000 0.455 140 R N 2.802 123.365 120.500 0.106 0.000 2.513 140 R HA 0.727 5.067 4.340 -0.000 0.000 0.301 140 R C -2.060 174.248 176.300 0.013 0.000 0.968 140 R CA -0.723 55.389 56.100 0.020 0.000 0.872 140 R CB 0.955 31.233 30.300 -0.036 0.000 1.177 140 R HN 0.688 nan 8.270 nan 0.000 0.444 141 I N 2.962 123.521 120.570 -0.019 0.000 2.465 141 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 141 I C 0.465 176.538 176.117 -0.074 0.000 1.014 141 I CA -0.397 60.883 61.300 -0.034 0.000 1.093 141 I CB 2.118 40.122 38.000 0.006 0.000 1.267 141 I HN 0.642 nan 8.210 nan 0.000 0.431 142 T N 1.065 115.541 114.554 -0.129 0.000 2.923 142 T HA 0.339 4.689 4.350 -0.000 0.000 0.281 142 T C 1.135 175.708 174.700 -0.211 0.000 0.995 142 T CA -0.412 61.573 62.100 -0.192 0.000 0.985 142 T CB 0.599 69.237 68.868 -0.384 0.000 1.114 142 T HN 0.600 nan 8.240 nan 0.000 0.548 143 Y N 0.364 120.638 120.300 -0.043 0.000 2.365 143 Y HA -0.043 4.507 4.550 -0.000 0.000 0.287 143 Y C 1.531 177.344 175.900 -0.144 0.000 1.162 143 Y CA 1.287 59.384 58.100 -0.005 0.000 1.260 143 Y CB -0.865 37.638 38.460 0.072 0.000 0.976 143 Y HN 0.660 nan 8.280 nan 0.000 0.548 144 D N -0.746 119.198 120.400 -0.760 0.000 2.363 144 D HA 0.192 4.832 4.640 -0.000 0.000 0.214 144 D C 1.628 177.690 176.300 -0.396 0.000 1.093 144 D CA 0.376 53.859 54.000 -0.861 0.000 0.837 144 D CB 0.131 40.126 40.800 -1.343 0.000 0.948 144 D HN 0.506 nan 8.370 nan 0.000 0.507 145 G N -0.038 108.607 108.800 -0.258 0.000 2.141 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 145 G C 0.155 174.969 174.900 -0.143 0.000 0.984 145 G CA 0.101 45.119 45.100 -0.137 0.000 0.660 145 G HN 0.374 nan 8.290 nan 0.000 0.525 146 S N -0.243 115.330 115.700 -0.212 0.000 2.601 146 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 146 S C 0.124 174.659 174.600 -0.108 0.000 1.305 146 S CA 0.173 58.274 58.200 -0.166 0.000 1.022 146 S CB 1.899 64.967 63.200 -0.219 0.000 0.940 146 S HN 0.918 nan 8.310 nan 0.000 0.525 147 I N 2.412 122.944 120.570 -0.063 0.000 2.692 147 I HA 0.622 4.792 4.170 -0.000 0.000 0.293 147 I C -1.517 174.604 176.117 0.006 0.000 1.200 147 I CA -0.816 60.477 61.300 -0.011 0.000 1.036 147 I CB 1.569 39.579 38.000 0.017 0.000 1.258 147 I HN 0.528 nan 8.210 nan 0.000 0.421 148 V N 3.619 123.545 119.914 0.020 0.000 2.925 148 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 148 V C -1.341 174.742 176.094 -0.018 0.000 1.104 148 V CA -0.560 61.733 62.300 -0.012 0.000 0.954 148 V CB 1.954 33.736 31.823 -0.068 0.000 1.022 148 V HN 0.752 nan 8.190 nan 0.000 0.427 149 D N 1.448 121.790 120.400 -0.096 0.000 2.193 149 D HA 0.601 5.241 4.640 -0.000 0.000 0.244 149 D C -0.705 175.416 176.300 -0.298 0.000 1.064 149 D CA -0.239 53.581 54.000 -0.299 0.000 0.845 149 D CB 2.658 43.245 40.800 -0.355 0.000 1.148 149 D HN 0.648 nan 8.370 nan 0.000 0.464 150 E N 0.640 120.632 120.200 -0.347 0.000 2.222 150 E HA 0.171 4.521 4.350 -0.000 0.000 0.267 150 E C -0.096 176.298 176.600 -0.344 0.000 0.884 150 E CA -0.481 55.712 56.400 -0.345 0.000 0.764 150 E CB 2.224 31.720 29.700 -0.339 0.000 1.169 150 E HN 0.496 nan 8.360 nan 0.000 0.413 151 Q N 1.799 121.370 119.800 -0.382 0.000 2.247 151 Q HA 0.168 4.508 4.340 -0.000 0.000 0.211 151 Q C 0.195 176.091 176.000 -0.175 0.000 0.861 151 Q CA 0.394 56.015 55.803 -0.303 0.000 0.949 151 Q CB 0.410 28.952 28.738 -0.327 0.000 1.115 151 Q HN 0.749 nan 8.270 nan 0.000 0.507 152 H N -1.792 117.108 119.070 -0.283 0.000 2.274 152 H HA 0.223 4.779 4.556 -0.000 0.000 0.271 152 H C -0.414 174.709 175.328 -0.343 0.000 0.945 152 H CA 0.124 55.938 56.048 -0.390 0.000 1.200 152 H CB 0.959 30.354 29.762 -0.612 0.000 1.456 152 H HN 0.113 nan 8.280 nan 0.000 0.536 153 F N -0.892 118.901 119.950 -0.262 0.000 2.713 153 F HA 0.636 5.163 4.527 -0.000 0.000 0.311 153 F C -2.099 173.614 175.800 -0.145 0.000 1.141 153 F CA -1.281 56.593 58.000 -0.210 0.000 0.939 153 F CB 1.269 40.116 39.000 -0.255 0.000 1.325 153 F HN -0.289 nan 8.300 nan 0.000 0.453 154 V N 1.985 121.947 119.914 0.081 0.000 2.760 154 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 154 V C -1.197 174.977 176.094 0.133 0.000 1.077 154 V CA -0.798 61.510 62.300 0.014 0.000 0.910 154 V CB 2.003 33.799 31.823 -0.045 0.000 1.008 154 V HN 0.831 nan 8.190 nan 0.000 0.424 155 V N 5.907 125.891 119.914 0.116 0.000 2.588 155 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 155 V C -0.346 175.776 176.094 0.047 0.000 1.042 155 V CA -0.415 61.944 62.300 0.100 0.000 0.877 155 V CB 1.729 33.633 31.823 0.135 0.000 0.996 155 V HN 0.963 nan 8.190 nan 0.000 0.425 156 M N 2.530 122.148 119.600 0.030 0.000 2.520 156 M HA 0.928 5.408 4.480 -0.000 0.000 0.280 156 M C -0.169 176.141 176.300 0.017 0.000 1.232 156 M CA -0.474 54.836 55.300 0.016 0.000 0.892 156 M CB 2.399 34.994 32.600 -0.009 0.000 1.728 156 M HN 1.174 nan 8.290 nan 0.000 0.475 157 G N 0.212 109.028 108.800 0.026 0.000 2.785 157 G HA2 0.431 4.391 3.960 -0.000 0.000 0.686 157 G HA3 0.431 4.391 3.960 -0.000 0.000 0.686 157 G C 0.094 175.014 174.900 0.034 0.000 1.155 157 G CA -0.121 44.998 45.100 0.031 0.000 0.760 157 G HN 2.439 nan 8.290 nan 0.000 0.624 158 G N 0.316 109.137 108.800 0.036 0.000 2.582 158 G HA2 0.246 4.206 3.960 -0.000 0.000 0.288 158 G HA3 0.246 4.206 3.960 -0.000 0.000 0.288 158 G C 0.818 175.736 174.900 0.030 0.000 1.247 158 G CA 1.357 46.475 45.100 0.031 0.000 0.972 158 G HN 2.786 nan 8.290 nan 0.000 0.557 159 T N -1.974 112.595 114.554 0.025 0.000 2.794 159 T HA 0.546 4.896 4.350 -0.000 0.000 0.304 159 T C 1.558 176.274 174.700 0.026 0.000 0.973 159 T CA 0.817 62.932 62.100 0.025 0.000 0.972 159 T CB 0.898 69.778 68.868 0.020 0.000 0.952 159 T HN 1.555 nan 8.240 nan 0.000 0.509 160 T N 0.965 115.538 114.554 0.031 0.000 2.809 160 T HA -0.064 4.286 4.350 -0.000 0.000 0.260 160 T C 1.514 176.236 174.700 0.037 0.000 1.039 160 T CA 0.652 62.773 62.100 0.036 0.000 1.141 160 T CB -0.486 68.406 68.868 0.042 0.000 0.869 160 T HN 0.634 nan 8.240 nan 0.000 0.437 161 E N 2.173 122.393 120.200 0.034 0.000 2.149 161 E HA -0.186 4.164 4.350 -0.000 0.000 0.215 161 E C -0.267 176.350 176.600 0.028 0.000 1.055 161 E CA 2.147 58.567 56.400 0.033 0.000 0.870 161 E CB -1.122 28.594 29.700 0.026 0.000 0.764 161 E HN 0.547 nan 8.360 nan 0.000 0.463 162 P HA -0.132 nan 4.420 nan 0.000 0.216 162 P C 1.569 178.872 177.300 0.005 0.000 1.153 162 P CA 1.389 64.496 63.100 0.011 0.000 0.844 162 P CB -0.121 31.584 31.700 0.008 0.000 0.787 163 I N -0.134 120.441 120.570 0.007 0.000 2.315 163 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 163 I C 2.671 178.782 176.117 -0.011 0.000 1.117 163 I CA 1.190 62.486 61.300 -0.006 0.000 1.404 163 I CB -0.856 37.146 38.000 0.003 0.000 1.071 163 I HN -0.086 nan 8.210 nan 0.000 0.419 164 A N 1.501 124.343 122.820 0.037 0.000 1.835 164 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 164 A C 2.510 180.129 177.584 0.058 0.000 1.199 164 A CA 2.808 54.905 52.037 0.100 0.000 0.615 164 A CB -1.398 17.682 19.000 0.134 0.000 0.838 164 A HN 0.490 nan 8.150 nan 0.000 0.444 165 T N -1.066 113.516 114.554 0.047 0.000 2.699 165 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 165 T C 1.963 176.656 174.700 -0.011 0.000 1.036 165 T CA 2.243 64.363 62.100 0.033 0.000 1.147 165 T CB -0.929 67.954 68.868 0.025 0.000 0.862 165 T HN 0.727 nan 8.240 nan 0.000 0.446 166 A N 2.182 124.980 122.820 -0.037 0.000 1.873 166 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 166 A C 2.556 180.065 177.584 -0.125 0.000 1.193 166 A CA 2.119 54.118 52.037 -0.064 0.000 0.629 166 A CB -0.779 18.185 19.000 -0.061 0.000 0.826 166 A HN 0.422 nan 8.150 nan 0.000 0.447 167 M N -1.124 118.339 119.600 -0.230 0.000 2.086 167 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 167 M C 2.232 178.263 176.300 -0.449 0.000 1.067 167 M CA 1.613 56.617 55.300 -0.493 0.000 1.116 167 M CB -1.189 30.811 32.600 -0.999 0.000 1.348 167 M HN 0.509 nan 8.290 nan 0.000 0.407 168 R N 0.064 120.428 120.500 -0.227 0.000 2.170 168 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 168 R C 1.969 178.311 176.300 0.070 0.000 1.145 168 R CA 1.872 58.027 56.100 0.093 0.000 0.984 168 R CB -0.040 30.367 30.300 0.179 0.000 0.869 168 R HN 0.517 nan 8.270 nan 0.000 0.455 169 E N -0.754 119.446 120.200 0.001 0.000 2.201 169 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 169 E C 1.081 177.674 176.600 -0.011 0.000 0.957 169 E CA 0.812 57.217 56.400 0.007 0.000 0.858 169 E CB 0.244 29.942 29.700 -0.004 0.000 0.816 169 E HN 0.315 nan 8.360 nan 0.000 0.475 170 S N -0.381 115.292 115.700 -0.046 0.000 2.634 170 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 170 S C 0.071 174.638 174.600 -0.054 0.000 0.952 170 S CA -0.630 57.535 58.200 -0.058 0.000 0.930 170 S CB -0.312 62.843 63.200 -0.076 0.000 0.780 170 S HN 0.284 nan 8.310 nan 0.000 0.498 171 Y N 2.886 123.098 120.300 -0.146 0.000 2.308 171 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 171 Y C 0.095 175.939 175.900 -0.094 0.000 1.111 171 Y CA -0.902 57.119 58.100 -0.133 0.000 1.179 171 Y CB 0.712 39.100 38.460 -0.120 0.000 1.201 171 Y HN 0.149 nan 8.280 nan 0.000 0.483 172 R N 3.664 123.552 120.500 -1.021 0.000 2.668 172 R HA 0.738 5.078 4.340 -0.000 0.000 0.272 172 R C -1.076 174.665 176.300 -0.932 0.000 1.019 172 R CA -0.975 54.694 56.100 -0.719 0.000 0.894 172 R CB 1.450 31.543 30.300 -0.344 0.000 1.228 172 R HN 0.755 nan 8.270 nan 0.000 0.460 173 A N 0.743 123.240 122.820 -0.537 0.000 2.346 173 A HA 0.270 4.590 4.320 -0.000 0.000 0.252 173 A C 0.212 177.695 177.584 -0.169 0.000 1.089 173 A CA 0.675 52.537 52.037 -0.291 0.000 0.797 173 A CB -0.076 18.857 19.000 -0.112 0.000 1.047 173 A HN 0.965 nan 8.150 nan 0.000 0.494 174 D N -1.531 118.831 120.400 -0.063 0.000 2.751 174 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 174 D C -0.369 175.928 176.300 -0.005 0.000 1.149 174 D CA 0.864 54.850 54.000 -0.022 0.000 0.682 174 D CB -1.546 39.236 40.800 -0.029 0.000 1.068 174 D HN 0.504 nan 8.370 nan 0.000 0.429 175 L N 0.312 121.540 121.223 0.008 0.000 2.461 175 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 175 L C 1.147 178.098 176.870 0.134 0.000 1.197 175 L CA -0.199 54.651 54.840 0.016 0.000 0.836 175 L CB 0.455 42.487 42.059 -0.045 0.000 1.105 175 L HN 0.220 nan 8.230 nan 0.000 0.477 176 D N 1.517 121.952 120.400 0.059 0.000 2.368 176 D HA -0.037 4.603 4.640 -0.000 0.000 0.240 176 D C 0.720 177.047 176.300 0.045 0.000 1.169 176 D CA -0.277 53.770 54.000 0.079 0.000 0.906 176 D CB 0.952 41.761 40.800 0.016 0.000 1.187 176 D HN 0.332 nan 8.370 nan 0.000 0.435 177 L N 2.247 123.511 121.223 0.068 0.000 2.012 177 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 177 L C 2.035 178.797 176.870 -0.179 0.000 1.073 177 L CA 2.163 56.927 54.840 -0.126 0.000 0.748 177 L CB -0.948 41.124 42.059 0.023 0.000 0.891 177 L HN 0.753 nan 8.230 nan 0.000 0.431 178 E N -0.705 119.445 120.200 -0.084 0.000 2.110 178 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 178 E C 2.029 178.573 176.600 -0.094 0.000 0.988 178 E CA 1.170 57.523 56.400 -0.079 0.000 0.804 178 E CB -0.161 29.513 29.700 -0.044 0.000 0.745 178 E HN 0.639 nan 8.360 nan 0.000 0.458 179 A N 1.306 124.073 122.820 -0.089 0.000 1.855 179 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 179 A C 2.455 179.964 177.584 -0.125 0.000 1.191 179 A CA 1.785 53.768 52.037 -0.090 0.000 0.613 179 A CB -0.937 18.019 19.000 -0.074 0.000 0.829 179 A HN 0.416 nan 8.150 nan 0.000 0.442 180 A N -0.496 122.217 122.820 -0.178 0.000 1.917 180 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 180 A C 2.239 179.697 177.584 -0.211 0.000 1.182 180 A CA 2.026 53.925 52.037 -0.230 0.000 0.633 180 A CB -1.063 17.651 19.000 -0.477 0.000 0.819 180 A HN 0.440 nan 8.150 nan 0.000 0.448 181 V N -0.161 119.620 119.914 -0.221 0.000 2.343 181 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 181 V C 2.807 178.838 176.094 -0.105 0.000 1.051 181 V CA 1.973 64.180 62.300 -0.156 0.000 1.036 181 V CB -1.488 30.256 31.823 -0.133 0.000 0.654 181 V HN 0.630 nan 8.190 nan 0.000 0.451 182 G N 0.325 109.067 108.800 -0.096 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 1.476 176.331 174.900 -0.075 0.000 1.171 182 G CA 0.953 46.008 45.100 -0.074 0.000 0.775 182 G HN 0.348 nan 8.290 nan 0.000 0.543 183 I N 2.096 122.614 120.570 -0.087 0.000 2.113 183 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 183 I C 3.232 179.295 176.117 -0.090 0.000 1.064 183 I CA 1.473 62.720 61.300 -0.087 0.000 1.320 183 I CB -1.427 36.522 38.000 -0.086 0.000 1.028 183 I HN 0.279 nan 8.210 nan 0.000 0.406 184 A N 0.382 123.150 122.820 -0.088 0.000 1.873 184 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 184 A C 2.536 180.085 177.584 -0.058 0.000 1.186 184 A CA 1.707 53.698 52.037 -0.076 0.000 0.616 184 A CB -0.996 17.963 19.000 -0.068 0.000 0.823 184 A HN 0.237 nan 8.150 nan 0.000 0.442 185 V N 1.280 121.162 119.914 -0.053 0.000 2.332 185 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 185 V C 2.278 178.350 176.094 -0.037 0.000 1.055 185 V CA 2.183 64.461 62.300 -0.038 0.000 1.038 185 V CB -0.983 30.818 31.823 -0.036 0.000 0.651 185 V HN 0.556 nan 8.190 nan 0.000 0.450 186 N N 0.547 119.220 118.700 -0.045 0.000 2.142 186 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 186 N C 1.906 177.390 175.510 -0.043 0.000 1.023 186 N CA 1.588 54.613 53.050 -0.041 0.000 0.852 186 N CB -0.483 37.977 38.487 -0.045 0.000 0.998 186 N HN 0.489 nan 8.380 nan 0.000 0.424 187 A N 1.186 123.972 122.820 -0.058 0.000 1.972 187 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 187 A C 2.329 179.889 177.584 -0.040 0.000 1.169 187 A CA 0.813 52.813 52.037 -0.063 0.000 0.635 187 A CB -0.661 18.278 19.000 -0.102 0.000 0.810 187 A HN 0.208 nan 8.150 nan 0.000 0.446 188 L N -1.295 119.908 121.223 -0.032 0.000 2.201 188 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 188 L C 2.627 179.491 176.870 -0.011 0.000 1.105 188 L CA 0.946 55.776 54.840 -0.016 0.000 0.775 188 L CB -0.269 41.784 42.059 -0.010 0.000 0.913 188 L HN 0.333 nan 8.230 nan 0.000 0.440 189 R N -0.570 119.920 120.500 -0.016 0.000 2.280 189 R HA -0.070 4.270 4.340 -0.000 0.000 0.207 189 R C 1.385 177.679 176.300 -0.010 0.000 1.043 189 R CA 0.400 56.493 56.100 -0.012 0.000 1.006 189 R CB 0.062 30.353 30.300 -0.014 0.000 0.885 189 R HN 0.311 nan 8.270 nan 0.000 0.467 190 Q N -0.046 119.746 119.800 -0.013 0.000 2.373 190 Q HA 0.146 4.486 4.340 -0.000 0.000 0.206 190 Q C 0.503 176.501 176.000 -0.003 0.000 0.942 190 Q CA 0.262 56.059 55.803 -0.010 0.000 0.953 190 Q CB 0.873 29.602 28.738 -0.015 0.000 1.022 190 Q HN 0.261 nan 8.270 nan 0.000 0.502 191 G N -1.198 107.602 108.800 -0.001 0.000 2.597 191 G HA2 0.709 4.669 3.960 -0.000 0.000 0.317 191 G HA3 0.709 4.669 3.960 -0.000 0.000 0.317 191 G C -0.271 174.632 174.900 0.006 0.000 1.230 191 G CA -0.084 45.018 45.100 0.005 0.000 0.996 191 G HN 0.266 nan 8.290 nan 0.000 0.490 202 D N 3.241 123.643 120.400 0.004 0.000 2.865 202 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 202 D C -0.554 175.747 176.300 0.001 0.000 1.069 202 D CA 1.204 55.206 54.000 0.003 0.000 0.761 202 D CB -0.734 40.066 40.800 -0.000 0.000 1.081 202 D HN 0.809 nan 8.370 nan 0.000 0.440 203 V N 0.310 120.226 119.914 0.004 0.000 3.871 203 V HA 0.774 4.894 4.120 -0.000 0.000 0.274 203 V C 1.431 177.528 176.094 0.005 0.000 1.104 203 V CA 0.439 62.740 62.300 0.002 0.000 0.852 203 V CB 1.281 33.105 31.823 0.003 0.000 1.222 203 V HN 0.412 nan 8.190 nan 0.000 0.420 204 A N 0.863 123.686 122.820 0.005 0.000 2.324 204 A HA 0.266 4.586 4.320 -0.000 0.000 0.240 204 A C 0.970 178.563 177.584 0.015 0.000 1.347 204 A CA 0.942 52.984 52.037 0.008 0.000 1.036 204 A CB -0.766 18.237 19.000 0.006 0.000 0.917 204 A HN 0.668 nan 8.150 nan 0.000 0.519 205 S N 0.474 116.183 115.700 0.015 0.000 2.217 205 S HA 0.566 5.036 4.470 -0.000 0.000 0.168 205 S C -0.735 173.881 174.600 0.027 0.000 1.526 205 S CA -0.528 57.684 58.200 0.020 0.000 1.150 205 S CB -1.006 62.203 63.200 0.015 0.000 1.158 205 S HN 0.559 nan 8.310 nan 0.000 0.473 206 L N 0.082 121.327 121.223 0.036 0.000 2.671 206 L HA 0.666 5.006 4.340 -0.000 0.000 0.259 206 L C -0.621 176.289 176.870 0.068 0.000 1.021 206 L CA -0.953 53.916 54.840 0.048 0.000 0.871 206 L CB 0.973 43.056 42.059 0.039 0.000 1.472 206 L HN 0.225 nan 8.230 nan 0.000 0.410 207 E N 0.537 120.791 120.200 0.091 0.000 2.115 207 E HA 0.683 5.033 4.350 -0.000 0.000 0.282 207 E C -1.556 175.113 176.600 0.117 0.000 0.987 207 E CA -0.547 55.926 56.400 0.122 0.000 0.797 207 E CB 1.346 31.147 29.700 0.168 0.000 1.086 207 E HN 0.554 nan 8.360 nan 0.000 0.397 208 V N 2.857 122.829 119.914 0.097 0.000 2.735 208 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 208 V C -0.415 175.715 176.094 0.061 0.000 1.061 208 V CA -0.515 61.838 62.300 0.088 0.000 0.913 208 V CB 1.496 33.346 31.823 0.044 0.000 1.005 208 V HN 0.845 nan 8.190 nan 0.000 0.428 209 A N 3.187 126.064 122.820 0.095 0.000 2.599 209 A HA 0.983 5.303 4.320 -0.000 0.000 0.290 209 A C -1.120 176.535 177.584 0.119 0.000 1.101 209 A CA -0.194 51.817 52.037 -0.043 0.000 0.674 209 A CB 2.048 20.873 19.000 -0.292 0.000 1.277 209 A HN 1.810 nan 8.150 nan 0.000 0.419 210 V N -2.244 117.646 119.914 -0.041 0.000 3.130 210 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 210 V C -1.431 174.731 176.094 0.113 0.000 1.158 210 V CA -0.860 61.532 62.300 0.153 0.000 1.029 210 V CB 1.830 33.761 31.823 0.181 0.000 1.057 210 V HN 0.960 nan 8.190 nan 0.000 0.436 211 L N 2.589 123.957 121.223 0.241 0.000 2.371 211 L HA 0.548 4.888 4.340 -0.000 0.000 0.262 211 L C -0.296 176.640 176.870 0.109 0.000 1.054 211 L CA 0.148 55.128 54.840 0.235 0.000 0.924 211 L CB 0.235 42.486 42.059 0.320 0.000 1.295 211 L HN 0.901 nan 8.230 nan 0.000 0.441 212 D N 1.703 122.148 120.400 0.074 0.000 2.359 212 D HA -0.024 4.616 4.640 -0.000 0.000 0.250 212 D C 1.046 177.353 176.300 0.012 0.000 1.264 212 D CA 0.276 54.290 54.000 0.024 0.000 0.911 212 D CB 0.941 41.760 40.800 0.032 0.000 1.056 212 D HN 0.601 nan 8.370 nan 0.000 0.499 213 Q N 2.658 122.442 119.800 -0.027 0.000 2.291 213 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 213 Q C 1.489 177.484 176.000 -0.009 0.000 0.976 213 Q CA 1.434 57.228 55.803 -0.015 0.000 0.875 213 Q CB 0.125 28.837 28.738 -0.043 0.000 0.927 213 Q HN 0.514 nan 8.270 nan 0.000 0.450 214 S N -0.308 115.382 115.700 -0.017 0.000 2.442 214 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 214 S C 0.713 175.317 174.600 0.005 0.000 1.007 214 S CA -0.007 58.188 58.200 -0.007 0.000 0.965 214 S CB -0.190 63.005 63.200 -0.008 0.000 0.773 214 S HN 0.291 nan 8.310 nan 0.000 0.504 215 R N 2.112 122.620 120.500 0.013 0.000 2.590 215 R HA 0.192 4.532 4.340 -0.000 0.000 0.274 215 R C -1.653 174.659 176.300 0.019 0.000 1.061 215 R CA -1.284 54.828 56.100 0.020 0.000 1.081 215 R CB 0.000 30.318 30.300 0.030 0.000 0.984 215 R HN 0.219 nan 8.270 nan 0.000 0.448 216 P HA -0.190 nan 4.420 nan 0.000 0.212 216 P C 0.744 178.052 177.300 0.013 0.000 1.178 216 P CA 1.450 64.558 63.100 0.013 0.000 0.915 216 P CB 0.236 31.942 31.700 0.010 0.000 0.788 217 R N -1.794 118.712 120.500 0.009 0.000 2.171 217 R HA 0.213 4.553 4.340 -0.000 0.000 0.171 217 R C 0.381 176.682 176.300 0.001 0.000 1.662 217 R CA -0.162 55.936 56.100 -0.003 0.000 1.323 217 R CB 0.332 30.619 30.300 -0.022 0.000 1.180 217 R HN -0.154 nan 8.270 nan 0.000 0.474 218 R N 1.427 121.927 120.500 0.000 0.000 2.345 218 R HA 0.150 4.490 4.340 -0.000 0.000 0.331 218 R C 0.214 176.560 176.300 0.077 0.000 1.067 218 R CA 0.302 56.418 56.100 0.027 0.000 0.962 218 R CB 1.306 31.620 30.300 0.022 0.000 0.987 218 R HN 0.439 nan 8.270 nan 0.000 0.451 219 A N 4.307 127.193 122.820 0.110 0.000 2.123 219 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 219 A C 0.605 178.295 177.584 0.178 0.000 1.152 219 A CA 0.034 52.146 52.037 0.125 0.000 0.728 219 A CB 0.050 19.125 19.000 0.124 0.000 0.814 219 A HN 0.635 nan 8.150 nan 0.000 0.464 220 F N 1.160 121.157 119.950 0.077 0.000 2.484 220 F HA 0.480 5.007 4.527 -0.000 0.000 0.360 220 F C 0.627 176.467 175.800 0.066 0.000 1.101 220 F CA -0.021 58.034 58.000 0.091 0.000 1.251 220 F CB 0.402 39.439 39.000 0.062 0.000 1.132 220 F HN 0.111 nan 8.300 nan 0.000 0.570 221 R N 6.099 126.256 120.500 -0.571 0.000 2.566 221 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 221 R C -1.287 174.713 176.300 -0.500 0.000 1.071 221 R CA -0.836 55.063 56.100 -0.334 0.000 0.915 221 R CB 1.637 31.867 30.300 -0.116 0.000 1.228 221 R HN 0.811 nan 8.270 nan 0.000 0.449 222 R N 3.231 123.570 120.500 -0.268 0.000 2.500 222 R HA 0.489 4.829 4.340 -0.000 0.000 0.277 222 R C -0.130 176.128 176.300 -0.071 0.000 1.026 222 R CA -0.553 55.448 56.100 -0.165 0.000 1.058 222 R CB 1.189 31.467 30.300 -0.037 0.000 1.078 222 R HN 0.430 nan 8.270 nan 0.000 0.509 223 I N 2.411 122.958 120.570 -0.037 0.000 2.359 223 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 223 I C 0.474 176.596 176.117 0.008 0.000 1.018 223 I CA -0.476 60.816 61.300 -0.012 0.000 1.173 223 I CB 1.563 39.556 38.000 -0.011 0.000 1.326 223 I HN 0.695 nan 8.210 nan 0.000 0.462 224 A N 4.742 127.570 122.820 0.013 0.000 2.325 224 A HA 0.507 4.827 4.320 -0.000 0.000 0.260 224 A C 1.489 179.085 177.584 0.019 0.000 1.133 224 A CA 0.466 52.516 52.037 0.023 0.000 0.801 224 A CB -0.225 18.789 19.000 0.023 0.000 1.092 224 A HN 0.836 nan 8.150 nan 0.000 0.504 225 G N -0.526 108.288 108.800 0.022 0.000 2.739 225 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 225 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 225 G C 1.368 176.274 174.900 0.011 0.000 1.298 225 G CA 2.026 47.136 45.100 0.017 0.000 0.804 225 G HN 0.797 nan 8.290 nan 0.000 0.623 226 T N 1.810 116.370 114.554 0.011 0.000 2.653 226 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 226 T C 2.649 177.352 174.700 0.005 0.000 1.037 226 T CA 2.402 64.507 62.100 0.007 0.000 1.159 226 T CB -0.588 68.284 68.868 0.008 0.000 0.859 226 T HN 0.508 nan 8.240 nan 0.000 0.449 227 A N 0.513 123.336 122.820 0.005 0.000 1.968 227 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 227 A C 2.318 179.900 177.584 -0.002 0.000 1.169 227 A CA 0.830 52.868 52.037 0.002 0.000 0.638 227 A CB -0.674 18.328 19.000 0.003 0.000 0.812 227 A HN 0.487 nan 8.150 nan 0.000 0.446 228 L N -0.555 120.668 121.223 -0.000 0.000 2.156 228 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 228 L C 2.485 179.351 176.870 -0.006 0.000 1.095 228 L CA 0.901 55.739 54.840 -0.004 0.000 0.770 228 L CB -0.350 41.711 42.059 0.004 0.000 0.914 228 L HN 0.437 nan 8.230 nan 0.000 0.439 229 E N 0.357 120.556 120.200 -0.002 0.000 2.065 229 E HA -0.301 4.049 4.350 -0.000 0.000 0.201 229 E C 1.319 177.914 176.600 -0.008 0.000 1.016 229 E CA 1.443 57.842 56.400 -0.003 0.000 0.818 229 E CB -0.359 29.341 29.700 -0.001 0.000 0.749 229 E HN 0.633 nan 8.360 nan 0.000 0.453 230 Q N 0.092 119.887 119.800 -0.008 0.000 2.404 230 Q HA 0.204 4.544 4.340 -0.000 0.000 0.272 230 Q C 1.136 177.126 176.000 -0.018 0.000 0.939 230 Q CA -0.024 55.772 55.803 -0.011 0.000 0.945 230 Q CB 0.198 28.931 28.738 -0.008 0.000 1.195 230 Q HN 0.218 nan 8.270 nan 0.000 0.415 231 L N -2.061 119.149 121.223 -0.022 0.000 2.824 231 L HA 0.160 4.500 4.340 -0.000 0.000 0.284 231 L C 0.110 176.958 176.870 -0.037 0.000 1.031 231 L CA -0.076 54.744 54.840 -0.034 0.000 1.226 231 L CB 0.828 42.862 42.059 -0.040 0.000 2.283 231 L HN 0.073 nan 8.230 nan 0.000 0.569 232 V N 4.937 124.834 119.914 -0.028 0.000 2.387 232 V HA 0.298 4.418 4.120 -0.000 0.000 0.260 232 V C -1.824 174.255 176.094 -0.024 0.000 1.054 232 V CA -1.425 60.859 62.300 -0.026 0.000 0.967 232 V CB 0.543 32.356 31.823 -0.017 0.000 1.036 232 V HN 0.023 nan 8.190 nan 0.000 0.481 233 P HA 0.293 nan 4.420 nan 0.000 0.271 233 P C -0.236 177.052 177.300 -0.020 0.000 1.218 233 P CA -0.171 62.914 63.100 -0.025 0.000 0.780 233 P CB 1.214 32.896 31.700 -0.030 0.000 0.901 234 A N 2.604 125.414 122.820 -0.017 0.000 2.296 234 A HA 0.301 4.621 4.320 -0.000 0.000 0.264 234 A C 0.739 178.314 177.584 -0.014 0.000 1.097 234 A CA -0.472 51.557 52.037 -0.014 0.000 0.811 234 A CB 0.006 18.999 19.000 -0.011 0.000 1.072 234 A HN 0.694 nan 8.150 nan 0.000 0.495 235 E N 0.000 120.193 120.200 -0.012 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440