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_C 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 0.000 177.592 177.584 0.014 0.000 1.274 9 A CA 0.000 52.041 52.037 0.006 0.000 0.836 9 A CB 0.000 19.005 19.000 0.008 0.000 0.831 10 E N -0.279 119.933 120.200 0.021 0.000 2.358 10 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 10 E C 1.630 178.251 176.600 0.036 0.000 1.010 10 E CA 0.997 57.416 56.400 0.033 0.000 0.856 10 E CB 0.034 29.753 29.700 0.031 0.000 0.795 10 E HN 0.453 nan 8.360 nan 0.000 0.504 11 Q N 0.278 120.092 119.800 0.024 0.000 2.245 11 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 11 Q C 2.088 178.098 176.000 0.018 0.000 0.955 11 Q CA 0.452 56.269 55.803 0.023 0.000 0.870 11 Q CB 0.156 28.903 28.738 0.015 0.000 0.945 11 Q HN 0.407 nan 8.270 nan 0.000 0.461 12 I N 0.604 121.177 120.570 0.005 0.000 2.099 12 I HA -0.276 3.894 4.170 -0.000 0.000 0.239 12 I C 2.104 178.206 176.117 -0.024 0.000 1.066 12 I CA 1.236 62.525 61.300 -0.019 0.000 1.324 12 I CB -1.169 36.810 38.000 -0.035 0.000 1.037 12 I HN 0.228 nan 8.210 nan 0.000 0.401 13 M N -0.098 119.503 119.600 0.002 0.000 2.279 13 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 13 M C 2.289 178.685 176.300 0.161 0.000 1.062 13 M CA 1.274 56.608 55.300 0.056 0.000 1.099 13 M CB -1.475 31.216 32.600 0.152 0.000 1.394 13 M HN 0.171 nan 8.290 nan 0.000 0.426 14 R N 1.196 121.760 120.500 0.106 0.000 2.070 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 14 R C 1.673 178.031 176.300 0.097 0.000 1.137 14 R CA 1.824 57.989 56.100 0.107 0.000 0.945 14 R CB -0.383 29.957 30.300 0.066 0.000 0.845 14 R HN 0.276 nan 8.270 nan 0.000 0.430 15 D N -0.167 120.265 120.400 0.053 0.000 2.097 15 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 15 D C 1.970 178.288 176.300 0.031 0.000 0.984 15 D CA 1.003 55.021 54.000 0.031 0.000 0.826 15 D CB -0.169 40.635 40.800 0.006 0.000 0.973 15 D HN 0.188 nan 8.370 nan 0.000 0.460 16 R N 0.629 121.133 120.500 0.008 0.000 2.091 16 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 16 R C 2.358 178.757 176.300 0.166 0.000 1.136 16 R CA 0.976 57.057 56.100 -0.031 0.000 0.959 16 R CB -0.935 29.167 30.300 -0.330 0.000 0.856 16 R HN 0.114 nan 8.270 nan 0.000 0.437 17 S N 0.654 116.562 115.700 0.347 0.000 2.368 17 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 17 S C 1.803 176.440 174.600 0.062 0.000 1.030 17 S CA 1.073 59.512 58.200 0.398 0.000 0.999 17 S CB 0.038 63.503 63.200 0.442 0.000 0.844 17 S HN 0.223 nan 8.310 nan 0.000 0.459 18 E N 1.057 121.294 120.200 0.061 0.000 2.072 18 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 18 E C 2.127 178.701 176.600 -0.044 0.000 0.985 18 E CA 0.816 57.220 56.400 0.007 0.000 0.801 18 E CB -0.637 29.078 29.700 0.025 0.000 0.750 18 E HN 0.568 nan 8.360 nan 0.000 0.452 19 L N 0.518 121.719 121.223 -0.037 0.000 2.012 19 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 19 L C 2.286 179.095 176.870 -0.102 0.000 1.073 19 L CA 1.914 56.725 54.840 -0.048 0.000 0.748 19 L CB -0.265 41.777 42.059 -0.028 0.000 0.891 19 L HN 0.066 nan 8.230 nan 0.000 0.431 20 A N -0.102 122.595 122.820 -0.205 0.000 1.855 20 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 20 A C 2.445 179.800 177.584 -0.381 0.000 1.191 20 A CA 1.710 53.521 52.037 -0.378 0.000 0.613 20 A CB -0.722 17.771 19.000 -0.844 0.000 0.829 20 A HN 0.529 nan 8.150 nan 0.000 0.442 21 R N 0.035 120.286 120.500 -0.416 0.000 2.096 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 21 R C 2.140 178.405 176.300 -0.059 0.000 1.139 21 R CA 2.094 58.101 56.100 -0.155 0.000 0.952 21 R CB -0.292 29.986 30.300 -0.037 0.000 0.854 21 R HN 0.537 nan 8.270 nan 0.000 0.436 22 K N -0.818 119.549 120.400 -0.054 0.000 2.026 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 22 K C 2.117 178.708 176.600 -0.015 0.000 1.048 22 K CA 1.366 57.640 56.287 -0.021 0.000 0.929 22 K CB -0.358 32.132 32.500 -0.017 0.000 0.713 22 K HN 0.398 nan 8.250 nan 0.000 0.439 23 G N 1.492 110.274 108.800 -0.029 0.000 2.442 23 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 23 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 23 G C 1.498 176.407 174.900 0.015 0.000 1.141 23 G CA 0.782 45.877 45.100 -0.008 0.000 0.763 23 G HN 0.154 nan 8.290 nan 0.000 0.554 24 I N 1.085 121.662 120.570 0.012 0.000 2.286 24 I HA -0.049 4.121 4.170 -0.000 0.000 0.245 24 I C 3.186 179.328 176.117 0.042 0.000 1.104 24 I CA 0.826 62.153 61.300 0.044 0.000 1.397 24 I CB -0.164 37.873 38.000 0.061 0.000 1.072 24 I HN 0.218 nan 8.210 nan 0.000 0.417 25 A N 0.540 123.378 122.820 0.030 0.000 2.067 25 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 25 A C 2.384 179.984 177.584 0.027 0.000 1.158 25 A CA 1.215 53.269 52.037 0.029 0.000 0.661 25 A CB -0.612 18.403 19.000 0.025 0.000 0.801 25 A HN 0.345 nan 8.150 nan 0.000 0.452 26 R N -0.500 120.015 120.500 0.025 0.000 2.240 26 R HA 0.051 4.391 4.340 -0.000 0.000 0.203 26 R C 1.223 177.542 176.300 0.032 0.000 1.011 26 R CA 0.650 56.764 56.100 0.024 0.000 1.007 26 R CB -0.167 30.144 30.300 0.018 0.000 0.911 26 R HN 0.480 nan 8.270 nan 0.000 0.468 27 G N -0.041 108.785 108.800 0.043 0.000 2.537 27 G HA2 0.275 4.235 3.960 -0.000 0.000 0.297 27 G HA3 0.275 4.235 3.960 -0.000 0.000 0.297 27 G C -0.566 174.363 174.900 0.049 0.000 1.310 27 G CA -0.703 44.431 45.100 0.056 0.000 1.027 27 G HN 0.168 nan 8.290 nan 0.000 0.505 28 R N -1.093 119.440 120.500 0.054 0.000 2.652 28 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 28 R C -0.084 176.239 176.300 0.039 0.000 1.162 28 R CA -0.320 55.806 56.100 0.044 0.000 1.199 28 R CB 0.465 30.792 30.300 0.046 0.000 1.166 28 R HN 0.427 nan 8.270 nan 0.000 0.597 29 S N -0.509 115.210 115.700 0.032 0.000 2.704 29 S HA 0.611 5.081 4.470 -0.000 0.000 0.305 29 S C -0.841 173.775 174.600 0.027 0.000 1.107 29 S CA -0.787 57.429 58.200 0.027 0.000 0.993 29 S CB 2.077 65.291 63.200 0.024 0.000 1.110 29 S HN 0.257 nan 8.310 nan 0.000 0.534 30 V N 1.280 121.209 119.914 0.024 0.000 2.888 30 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 30 V C -1.215 174.904 176.094 0.042 0.000 1.114 30 V CA -0.651 61.670 62.300 0.035 0.000 0.940 30 V CB 2.107 33.943 31.823 0.020 0.000 1.021 30 V HN 0.650 nan 8.190 nan 0.000 0.426 31 V N 3.836 123.781 119.914 0.051 0.000 2.588 31 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 31 V C -0.682 175.436 176.094 0.039 0.000 1.042 31 V CA -0.615 61.712 62.300 0.044 0.000 0.877 31 V CB 2.045 33.874 31.823 0.009 0.000 0.996 31 V HN 0.604 nan 8.190 nan 0.000 0.425 32 V N 6.157 126.088 119.914 0.029 0.000 2.487 32 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 32 V C -0.641 175.441 176.094 -0.020 0.000 1.028 32 V CA -0.527 61.730 62.300 -0.072 0.000 0.860 32 V CB 1.568 33.343 31.823 -0.081 0.000 0.991 32 V HN 0.809 nan 8.190 nan 0.000 0.427 33 L N 1.960 123.156 121.223 -0.044 0.000 2.415 33 L HA 0.851 5.191 4.340 -0.000 0.000 0.256 33 L C -0.303 176.665 176.870 0.163 0.000 1.010 33 L CA -0.528 54.368 54.840 0.094 0.000 0.826 33 L CB 1.854 44.009 42.059 0.160 0.000 1.405 33 L HN 0.354 nan 8.230 nan 0.000 0.410 34 T N 2.392 117.104 114.554 0.262 0.000 2.771 34 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 34 T C -0.591 174.375 174.700 0.443 0.000 0.954 34 T CA 0.105 62.383 62.100 0.297 0.000 1.045 34 T CB 0.284 69.297 68.868 0.241 0.000 0.917 34 T HN 0.599 nan 8.240 nan 0.000 0.484 35 F N 1.008 121.003 119.950 0.075 0.000 2.980 35 F HA 0.618 5.145 4.527 -0.000 0.000 0.335 35 F C 1.364 177.173 175.800 0.015 0.000 1.210 35 F CA -1.629 56.392 58.000 0.035 0.000 0.986 35 F CB 0.648 39.652 39.000 0.007 0.000 1.469 35 F HN 0.380 nan 8.300 nan 0.000 0.519 36 R N 0.168 120.622 120.500 -0.077 0.000 2.096 36 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 36 R C 0.806 176.856 176.300 -0.417 0.000 1.139 36 R CA 2.601 58.595 56.100 -0.177 0.000 0.952 36 R CB -0.620 29.688 30.300 0.014 0.000 0.854 36 R HN 0.754 nan 8.270 nan 0.000 0.436 37 D N -1.648 118.227 120.400 -0.876 0.000 2.333 37 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 37 D C 1.027 176.951 176.300 -0.625 0.000 0.984 37 D CA 1.155 54.780 54.000 -0.624 0.000 0.873 37 D CB 1.147 41.739 40.800 -0.346 0.000 0.935 37 D HN 0.546 nan 8.370 nan 0.000 0.521 38 G N -0.435 107.798 108.800 -0.946 0.000 1.969 38 G HA2 0.010 3.970 3.960 -0.000 0.000 0.055 38 G HA3 0.010 3.970 3.960 -0.000 0.000 0.055 38 G C -1.244 173.487 174.900 -0.282 0.000 0.734 38 G CA -0.144 44.701 45.100 -0.425 0.000 1.109 38 G HN 0.069 nan 8.290 nan 0.000 0.348 39 V N 1.165 121.070 119.914 -0.015 0.000 2.789 39 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 39 V C -0.958 175.267 176.094 0.218 0.000 1.073 39 V CA -0.588 61.773 62.300 0.103 0.000 0.921 39 V CB 1.758 33.540 31.823 -0.068 0.000 1.009 39 V HN 0.906 nan 8.190 nan 0.000 0.426 40 L N 4.322 125.589 121.223 0.074 0.000 2.346 40 L HA 0.747 5.087 4.340 -0.000 0.000 0.276 40 L C -1.386 175.287 176.870 -0.329 0.000 1.006 40 L CA 0.040 54.831 54.840 -0.082 0.000 0.817 40 L CB 1.449 43.351 42.059 -0.262 0.000 1.272 40 L HN 0.476 nan 8.230 nan 0.000 0.421 41 F N 4.702 124.684 119.950 0.053 0.000 2.449 41 F HA 0.637 5.164 4.527 -0.000 0.000 0.342 41 F C -0.319 175.495 175.800 0.023 0.000 1.127 41 F CA -0.754 57.280 58.000 0.057 0.000 0.975 41 F CB 1.963 41.024 39.000 0.102 0.000 1.146 41 F HN 0.091 nan 8.300 nan 0.000 0.444 42 V N 3.383 123.393 119.914 0.160 0.000 2.419 42 V HA 0.786 4.906 4.120 -0.000 0.000 0.287 42 V C -0.462 175.689 176.094 0.096 0.000 1.017 42 V CA -0.716 61.640 62.300 0.093 0.000 0.844 42 V CB 1.267 33.104 31.823 0.023 0.000 1.011 42 V HN 0.865 nan 8.190 nan 0.000 0.429 43 A N 3.645 126.527 122.820 0.103 0.000 2.365 43 A HA 0.780 5.100 4.320 -0.000 0.000 0.318 43 A C -0.311 177.314 177.584 0.068 0.000 1.091 43 A CA -0.702 51.386 52.037 0.084 0.000 0.763 43 A CB 1.073 20.131 19.000 0.097 0.000 1.248 43 A HN 0.760 nan 8.150 nan 0.000 0.442 44 E N 1.494 121.725 120.200 0.053 0.000 2.166 44 E HA 0.261 4.611 4.350 -0.000 0.000 0.279 44 E C -0.897 175.736 176.600 0.056 0.000 1.095 44 E CA -0.036 56.392 56.400 0.046 0.000 0.888 44 E CB 0.495 30.217 29.700 0.036 0.000 1.041 44 E HN 0.473 nan 8.360 nan 0.000 0.414 45 N N 4.075 122.809 118.700 0.056 0.000 2.616 45 N HA 0.115 4.855 4.740 -0.000 0.000 0.281 45 N C -2.325 173.207 175.510 0.037 0.000 1.145 45 N CA -1.537 51.547 53.050 0.056 0.000 0.919 45 N CB 1.395 39.934 38.487 0.085 0.000 1.509 45 N HN 0.084 nan 8.380 nan 0.000 0.537 46 P HA -0.024 nan 4.420 nan 0.000 0.223 46 P C 0.272 177.569 177.300 -0.005 0.000 1.151 46 P CA 0.460 63.564 63.100 0.007 0.000 0.787 46 P CB 0.406 32.106 31.700 0.000 0.000 0.788 47 S N -0.094 115.593 115.700 -0.022 0.000 2.610 47 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 47 S C 1.129 175.699 174.600 -0.050 0.000 1.274 47 S CA -0.014 58.153 58.200 -0.055 0.000 1.023 47 S CB 0.446 63.580 63.200 -0.110 0.000 0.962 47 S HN 0.205 nan 8.310 nan 0.000 0.523 48 T N 0.730 115.249 114.554 -0.058 0.000 3.040 48 T HA 0.442 4.792 4.350 -0.000 0.000 0.266 48 T C 1.145 175.785 174.700 -0.100 0.000 1.005 48 T CA 0.215 62.305 62.100 -0.017 0.000 0.906 48 T CB 0.286 69.176 68.868 0.037 0.000 1.082 48 T HN 0.530 nan 8.240 nan 0.000 0.531 49 A N 1.453 124.156 122.820 -0.194 0.000 1.942 49 A HA 0.596 4.916 4.320 -0.000 0.000 0.209 49 A C 0.781 178.115 177.584 -0.417 0.000 1.214 49 A CA 0.069 51.980 52.037 -0.210 0.000 0.686 49 A CB -0.031 18.898 19.000 -0.117 0.000 0.871 49 A HN 0.485 nan 8.150 nan 0.000 0.460 50 L N 2.379 123.349 121.223 -0.422 0.000 2.265 50 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 50 L C -0.461 176.201 176.870 -0.346 0.000 1.033 50 L CA -0.748 53.855 54.840 -0.395 0.000 0.814 50 L CB 0.836 42.588 42.059 -0.512 0.000 1.203 50 L HN 0.360 nan 8.230 nan 0.000 0.423 51 H N 2.620 121.824 119.070 0.223 0.000 2.544 51 H HA 0.389 4.945 4.556 -0.000 0.000 0.342 51 H C -0.250 175.325 175.328 0.413 0.000 1.185 51 H CA -0.657 55.547 56.048 0.260 0.000 1.264 51 H CB 2.146 32.032 29.762 0.206 0.000 1.607 51 H HN 0.508 nan 8.280 nan 0.000 0.550 52 K N 0.281 120.931 120.400 0.416 0.000 2.481 52 K HA 0.272 4.592 4.320 -0.000 0.000 0.210 52 K C -0.442 176.248 176.600 0.149 0.000 1.161 52 K CA 0.155 56.592 56.287 0.249 0.000 1.023 52 K CB 1.423 33.977 32.500 0.091 0.000 0.971 52 K HN 0.092 nan 8.250 nan 0.000 0.577 53 V N 0.768 120.808 119.914 0.210 0.000 2.735 53 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 53 V C -0.611 175.539 176.094 0.093 0.000 1.061 53 V CA -0.803 61.553 62.300 0.093 0.000 0.913 53 V CB 1.792 33.642 31.823 0.046 0.000 1.005 53 V HN 0.144 nan 8.190 nan 0.000 0.428 54 S N 2.138 117.798 115.700 -0.068 0.000 2.567 54 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 54 S C -1.149 172.900 174.600 -0.920 0.000 1.152 54 S CA -0.667 57.277 58.200 -0.425 0.000 0.835 54 S CB 1.845 64.922 63.200 -0.205 0.000 1.115 54 S HN 0.965 nan 8.310 nan 0.000 0.459 55 E N 2.072 121.398 120.200 -1.457 0.000 2.383 55 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 55 E C 0.013 176.401 176.600 -0.352 0.000 1.050 55 E CA -0.401 55.369 56.400 -1.050 0.000 0.896 55 E CB 0.591 29.805 29.700 -0.811 0.000 0.982 55 E HN 0.662 nan 8.360 nan 0.000 0.424 56 L N 3.002 124.170 121.223 -0.091 0.000 2.453 56 L HA 0.245 4.585 4.340 -0.000 0.000 0.190 56 L C 0.205 177.182 176.870 0.179 0.000 1.093 56 L CA 0.050 54.923 54.840 0.055 0.000 0.834 56 L CB 0.297 42.458 42.059 0.170 0.000 1.090 56 L HN 0.622 nan 8.230 nan 0.000 0.489 57 Y N -0.882 119.431 120.300 0.022 0.000 2.974 57 Y HA 0.154 4.704 4.550 -0.000 0.000 0.310 57 Y C 0.579 176.517 175.900 0.064 0.000 1.551 57 Y CA -0.977 57.144 58.100 0.036 0.000 1.084 57 Y CB 0.390 38.879 38.460 0.049 0.000 1.446 57 Y HN -0.078 nan 8.280 nan 0.000 0.472 58 D N 0.310 120.550 120.400 -0.267 0.000 2.127 58 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 58 D C 0.916 177.260 176.300 0.074 0.000 1.000 58 D CA 1.842 55.763 54.000 -0.131 0.000 0.839 58 D CB 0.114 40.816 40.800 -0.162 0.000 0.955 58 D HN 0.295 nan 8.370 nan 0.000 0.446 59 R N -0.254 120.342 120.500 0.161 0.000 2.613 59 R HA 0.344 4.684 4.340 -0.000 0.000 0.361 59 R C -0.168 176.270 176.300 0.230 0.000 1.072 59 R CA -0.167 56.041 56.100 0.179 0.000 1.089 59 R CB 0.386 30.776 30.300 0.150 0.000 1.343 59 R HN 0.197 nan 8.270 nan 0.000 0.571 60 L N -0.321 121.058 121.223 0.260 0.000 2.362 60 L HA 0.742 5.082 4.340 -0.000 0.000 0.271 60 L C 0.306 177.351 176.870 0.292 0.000 1.002 60 L CA -1.076 53.935 54.840 0.284 0.000 0.818 60 L CB 2.345 44.566 42.059 0.269 0.000 1.298 60 L HN 0.028 nan 8.230 nan 0.000 0.420 61 G N 1.081 110.104 108.800 0.372 0.000 2.519 61 G HA2 0.674 4.634 3.960 -0.000 0.000 0.307 61 G HA3 0.674 4.634 3.960 -0.000 0.000 0.307 61 G C -2.104 172.979 174.900 0.306 0.000 1.266 61 G CA -0.355 44.945 45.100 0.333 0.000 0.970 61 G HN 0.347 nan 8.290 nan 0.000 0.481 62 F N 1.115 120.993 119.950 -0.120 0.000 2.540 62 F HA 0.793 5.320 4.527 -0.000 0.000 0.317 62 F C -0.268 175.426 175.800 -0.178 0.000 1.104 62 F CA -0.812 57.149 58.000 -0.066 0.000 0.913 62 F CB 2.241 41.215 39.000 -0.044 0.000 1.170 62 F HN 0.777 nan 8.300 nan 0.000 0.450 63 A N 3.983 126.414 122.820 -0.650 0.000 2.520 63 A HA 0.964 5.284 4.320 -0.000 0.000 0.298 63 A C -1.781 175.307 177.584 -0.826 0.000 1.051 63 A CA -0.077 51.667 52.037 -0.488 0.000 0.690 63 A CB 1.250 20.249 19.000 -0.001 0.000 1.281 63 A HN 1.660 nan 8.150 nan 0.000 0.402 64 A N 0.509 122.894 122.820 -0.725 0.000 2.594 64 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 64 A C -0.653 176.507 177.584 -0.707 0.000 1.105 64 A CA -0.045 51.524 52.037 -0.779 0.000 0.694 64 A CB 1.254 19.678 19.000 -0.959 0.000 1.291 64 A HN 2.350 nan 8.150 nan 0.000 0.410 65 V N -2.193 117.452 119.914 -0.447 0.000 3.078 65 V HA 1.033 5.153 4.120 -0.000 0.000 0.311 65 V C 0.344 176.490 176.094 0.087 0.000 1.138 65 V CA 0.170 62.370 62.300 -0.168 0.000 1.007 65 V CB 0.887 32.681 31.823 -0.048 0.000 1.045 65 V HN 2.895 nan 8.190 nan 0.000 0.432 66 G N 1.272 110.225 108.800 0.255 0.000 2.341 66 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.196 66 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.196 66 G C -0.649 174.457 174.900 0.344 0.000 1.231 66 G CA -0.200 45.068 45.100 0.279 0.000 1.155 66 G HN 1.044 nan 8.290 nan 0.000 0.529 67 K N 0.429 120.941 120.400 0.187 0.000 2.349 67 K HA 0.393 4.713 4.320 -0.000 0.000 0.289 67 K C 1.149 177.580 176.600 -0.282 0.000 1.064 67 K CA -0.253 56.037 56.287 0.005 0.000 0.947 67 K CB 0.409 32.860 32.500 -0.083 0.000 1.007 67 K HN 0.554 nan 8.250 nan 0.000 0.478 68 Y N 5.541 125.527 120.300 -0.524 0.000 2.053 68 Y HA -0.412 4.138 4.550 -0.000 0.000 0.277 68 Y C 1.983 177.330 175.900 -0.922 0.000 1.159 68 Y CA 2.623 60.045 58.100 -1.130 0.000 1.125 68 Y CB -0.178 37.992 38.460 -0.482 0.000 0.969 68 Y HN 0.822 nan 8.280 nan 0.000 0.492 69 N N 0.411 118.799 118.700 -0.519 0.000 2.258 69 N HA -0.227 4.513 4.740 -0.000 0.000 0.187 69 N C 1.308 176.525 175.510 -0.488 0.000 1.012 69 N CA 2.094 54.868 53.050 -0.460 0.000 0.870 69 N CB -0.660 37.715 38.487 -0.186 0.000 0.977 69 N HN 0.668 nan 8.380 nan 0.000 0.434 70 E N -0.033 119.850 120.200 -0.529 0.000 2.086 70 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 70 E C 1.691 178.197 176.600 -0.157 0.000 0.975 70 E CA 1.004 57.094 56.400 -0.517 0.000 0.813 70 E CB -0.319 28.862 29.700 -0.865 0.000 0.768 70 E HN 0.596 nan 8.360 nan 0.000 0.457 71 F N 1.453 121.352 119.950 -0.085 0.000 2.512 71 F HA 0.153 4.680 4.527 -0.000 0.000 0.296 71 F C 1.997 177.794 175.800 -0.005 0.000 1.110 71 F CA 0.660 58.699 58.000 0.065 0.000 1.446 71 F CB -0.412 38.663 39.000 0.125 0.000 1.092 71 F HN -0.131 nan 8.300 nan 0.000 0.554 72 E N 1.389 121.401 120.200 -0.313 0.000 2.150 72 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 72 E C 2.055 178.562 176.600 -0.155 0.000 0.985 72 E CA 1.435 57.645 56.400 -0.316 0.000 0.814 72 E CB -0.680 28.496 29.700 -0.873 0.000 0.752 72 E HN 0.422 nan 8.360 nan 0.000 0.466 73 N N 0.415 119.046 118.700 -0.116 0.000 2.106 73 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 73 N C 1.870 177.431 175.510 0.086 0.000 1.029 73 N CA 1.397 54.447 53.050 -0.000 0.000 0.848 73 N CB -0.219 38.304 38.487 0.060 0.000 1.007 73 N HN 0.307 nan 8.380 nan 0.000 0.423 74 L N 0.662 121.998 121.223 0.189 0.000 2.201 74 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 74 L C 2.814 179.797 176.870 0.188 0.000 1.105 74 L CA 0.570 55.581 54.840 0.286 0.000 0.775 74 L CB -0.342 41.924 42.059 0.346 0.000 0.913 74 L HN 0.221 nan 8.230 nan 0.000 0.440 75 R N 0.561 120.996 120.500 -0.108 0.000 2.066 75 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 75 R C 2.493 178.634 176.300 -0.266 0.000 1.131 75 R CA 1.279 57.008 56.100 -0.619 0.000 0.955 75 R CB -0.019 29.820 30.300 -0.768 0.000 0.851 75 R HN 0.284 nan 8.270 nan 0.000 0.432 76 R N -0.005 120.416 120.500 -0.131 0.000 2.073 76 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 76 R C 2.377 178.661 176.300 -0.027 0.000 1.134 76 R CA 1.376 57.434 56.100 -0.071 0.000 0.952 76 R CB -0.456 29.817 30.300 -0.044 0.000 0.850 76 R HN 0.251 nan 8.270 nan 0.000 0.433 77 A N 1.083 123.911 122.820 0.013 0.000 1.908 77 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 77 A C 2.428 180.009 177.584 -0.006 0.000 1.181 77 A CA 1.896 53.944 52.037 0.019 0.000 0.627 77 A CB -1.207 17.820 19.000 0.046 0.000 0.818 77 A HN 0.490 nan 8.150 nan 0.000 0.445 78 G N -0.057 108.747 108.800 0.008 0.000 2.418 78 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 78 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 78 G C 1.528 176.431 174.900 0.005 0.000 1.158 78 G CA 1.127 46.203 45.100 -0.039 0.000 0.771 78 G HN 0.493 nan 8.290 nan 0.000 0.545 79 I N 0.263 120.826 120.570 -0.012 0.000 2.226 79 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 79 I C 2.787 178.912 176.117 0.014 0.000 1.100 79 I CA 0.426 61.728 61.300 0.005 0.000 1.374 79 I CB -0.286 37.698 38.000 -0.027 0.000 1.057 79 I HN 0.026 nan 8.210 nan 0.000 0.413 80 V N 0.582 120.500 119.914 0.007 0.000 2.255 80 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 80 V C 2.534 178.630 176.094 0.004 0.000 1.051 80 V CA 2.540 64.843 62.300 0.005 0.000 1.018 80 V CB -0.896 30.931 31.823 0.007 0.000 0.641 80 V HN 0.500 nan 8.190 nan 0.000 0.445 81 H N 0.425 119.442 119.070 -0.088 0.000 2.319 81 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 81 H C 2.104 177.350 175.328 -0.137 0.000 1.092 81 H CA 2.181 58.162 56.048 -0.112 0.000 1.302 81 H CB -0.253 29.411 29.762 -0.163 0.000 1.373 81 H HN 0.378 nan 8.280 nan 0.000 0.497 82 A N 0.367 123.095 122.820 -0.153 0.000 1.873 82 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 82 A C 2.148 179.472 177.584 -0.434 0.000 1.186 82 A CA 1.696 53.513 52.037 -0.368 0.000 0.616 82 A CB -0.465 18.363 19.000 -0.286 0.000 0.823 82 A HN 0.534 nan 8.150 nan 0.000 0.442 83 D N -0.617 119.707 120.400 -0.127 0.000 2.123 83 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 83 D C 1.904 178.208 176.300 0.006 0.000 0.992 83 D CA 1.511 55.541 54.000 0.051 0.000 0.833 83 D CB -0.350 40.506 40.800 0.093 0.000 0.954 83 D HN 0.513 nan 8.370 nan 0.000 0.455 84 M N 0.456 120.018 119.600 -0.064 0.000 2.099 84 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 84 M C 1.848 178.118 176.300 -0.050 0.000 1.067 84 M CA 1.305 56.580 55.300 -0.041 0.000 1.124 84 M CB 0.078 32.632 32.600 -0.077 0.000 1.353 84 M HN -0.156 nan 8.290 nan 0.000 0.410 85 R N 0.311 120.710 120.500 -0.167 0.000 2.081 85 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 85 R C 2.308 178.630 176.300 0.036 0.000 1.131 85 R CA 1.626 57.680 56.100 -0.076 0.000 0.960 85 R CB -1.618 28.553 30.300 -0.215 0.000 0.856 85 R HN 0.608 nan 8.270 nan 0.000 0.436 86 G N -0.273 108.494 108.800 -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 1.406 176.391 174.900 0.141 0.000 1.146 86 G CA 0.524 45.672 45.100 0.080 0.000 0.769 86 G HN 0.338 nan 8.290 nan 0.000 0.547 87 Y N 1.839 122.142 120.300 0.004 0.000 2.220 87 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 87 Y C 3.045 178.887 175.900 -0.096 0.000 1.129 87 Y CA 1.531 59.617 58.100 -0.022 0.000 1.161 87 Y CB -0.108 38.333 38.460 -0.031 0.000 0.997 87 Y HN 0.208 nan 8.280 nan 0.000 0.522 88 S N -0.682 114.896 115.700 -0.202 0.000 2.419 88 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 88 S C 0.376 174.553 174.600 -0.705 0.000 1.016 88 S CA 1.507 59.402 58.200 -0.510 0.000 0.974 88 S CB -0.249 62.569 63.200 -0.637 0.000 0.786 88 S HN 0.515 nan 8.310 nan 0.000 0.492 89 Y N 0.038 120.270 120.300 -0.113 0.000 2.420 89 Y HA 0.529 5.079 4.550 -0.000 0.000 0.099 89 Y C -0.038 175.817 175.900 -0.076 0.000 1.023 89 Y CA -1.076 56.969 58.100 -0.090 0.000 1.758 89 Y CB 0.157 38.577 38.460 -0.067 0.000 1.102 89 Y HN -0.036 nan 8.280 nan 0.000 0.246 90 D N -1.276 119.236 120.400 0.187 0.000 2.601 90 D HA 0.363 5.003 4.640 -0.000 0.000 0.230 90 D C 0.291 176.674 176.300 0.138 0.000 1.106 90 D CA -0.506 53.559 54.000 0.108 0.000 0.873 90 D CB 1.618 42.465 40.800 0.078 0.000 1.515 90 D HN 0.206 nan 8.370 nan 0.000 0.468 91 R N 1.010 121.612 120.500 0.170 0.000 2.103 91 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 91 R C 1.579 178.032 176.300 0.255 0.000 1.142 91 R CA 1.205 57.484 56.100 0.298 0.000 0.960 91 R CB -0.119 30.328 30.300 0.244 0.000 0.858 91 R HN 0.352 nan 8.270 nan 0.000 0.439 92 R N 0.482 121.069 120.500 0.145 0.000 2.328 92 R HA -0.060 4.280 4.340 -0.000 0.000 0.207 92 R C 1.019 177.356 176.300 0.062 0.000 1.056 92 R CA 0.840 57.002 56.100 0.103 0.000 1.016 92 R CB 0.057 30.396 30.300 0.066 0.000 0.872 92 R HN 0.270 nan 8.270 nan 0.000 0.471 93 D N -0.301 120.124 120.400 0.041 0.000 2.349 93 D HA -0.004 4.636 4.640 -0.000 0.000 0.215 93 D C -0.244 176.019 176.300 -0.062 0.000 1.016 93 D CA 0.418 54.396 54.000 -0.037 0.000 0.870 93 D CB 0.523 41.266 40.800 -0.094 0.000 0.917 93 D HN -0.044 nan 8.370 nan 0.000 0.524 94 V N 2.548 122.441 119.914 -0.034 0.000 2.405 94 V HA 0.093 4.213 4.120 -0.000 0.000 0.264 94 V C 0.789 176.868 176.094 -0.024 0.000 1.048 94 V CA 0.047 62.277 62.300 -0.116 0.000 0.966 94 V CB 0.687 32.305 31.823 -0.342 0.000 1.015 94 V HN 0.128 nan 8.190 nan 0.000 0.477 95 T N 1.687 116.221 114.554 -0.034 0.000 2.918 95 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 95 T C 1.315 176.026 174.700 0.018 0.000 1.026 95 T CA -0.012 62.095 62.100 0.012 0.000 1.031 95 T CB 1.898 70.764 68.868 -0.003 0.000 1.046 95 T HN 0.557 nan 8.240 nan 0.000 0.479 96 G N 0.802 109.646 108.800 0.073 0.000 2.422 96 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 96 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 96 G C 1.476 176.296 174.900 -0.133 0.000 1.146 96 G CA 0.728 45.878 45.100 0.084 0.000 0.769 96 G HN 0.846 nan 8.290 nan 0.000 0.547 97 R N 0.370 120.756 120.500 -0.191 0.000 2.081 97 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 97 R C 2.680 178.797 176.300 -0.305 0.000 1.131 97 R CA 1.808 57.627 56.100 -0.469 0.000 0.960 97 R CB -0.501 29.696 30.300 -0.171 0.000 0.856 97 R HN 0.319 nan 8.270 nan 0.000 0.436 98 S N -0.096 115.516 115.700 -0.148 0.000 2.356 98 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 98 S C 1.811 176.352 174.600 -0.098 0.000 1.032 98 S CA 1.244 59.392 58.200 -0.086 0.000 1.005 98 S CB -0.184 62.999 63.200 -0.028 0.000 0.867 98 S HN 0.323 nan 8.310 nan 0.000 0.449 99 L N 1.523 122.692 121.223 -0.091 0.000 2.056 99 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 99 L C 2.789 179.536 176.870 -0.204 0.000 1.078 99 L CA 1.605 56.344 54.840 -0.169 0.000 0.749 99 L CB -0.933 41.095 42.059 -0.051 0.000 0.901 99 L HN 0.396 nan 8.230 nan 0.000 0.433 100 A N -0.461 122.268 122.820 -0.152 0.000 1.883 100 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 100 A C 2.180 179.703 177.584 -0.101 0.000 1.186 100 A CA 2.017 53.992 52.037 -0.103 0.000 0.624 100 A CB -0.690 18.029 19.000 -0.468 0.000 0.822 100 A HN 0.501 nan 8.150 nan 0.000 0.444 101 N N 0.168 118.759 118.700 -0.181 0.000 2.166 101 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 101 N C 1.917 177.350 175.510 -0.129 0.000 1.019 101 N CA 1.430 54.403 53.050 -0.129 0.000 0.856 101 N CB -0.387 38.025 38.487 -0.124 0.000 0.993 101 N HN 0.495 nan 8.380 nan 0.000 0.426 102 A N 0.280 122.965 122.820 -0.225 0.000 1.898 102 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 102 A C 1.964 179.419 177.584 -0.216 0.000 1.181 102 A CA 0.925 52.768 52.037 -0.323 0.000 0.620 102 A CB -0.948 17.638 19.000 -0.691 0.000 0.819 102 A HN 0.356 nan 8.150 nan 0.000 0.442 103 Y N -0.174 120.052 120.300 -0.123 0.000 2.181 103 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 103 Y C 2.959 178.824 175.900 -0.059 0.000 1.146 103 Y CA 0.690 58.754 58.100 -0.060 0.000 1.164 103 Y CB -0.178 38.280 38.460 -0.004 0.000 0.982 103 Y HN 0.383 nan 8.280 nan 0.000 0.515 104 A N -0.208 122.669 122.820 0.095 0.000 1.883 104 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 104 A C 2.014 179.596 177.584 -0.003 0.000 1.186 104 A CA 1.965 54.016 52.037 0.022 0.000 0.624 104 A CB -0.757 18.237 19.000 -0.011 0.000 0.822 104 A HN 0.375 nan 8.150 nan 0.000 0.444 105 Q N -0.468 119.318 119.800 -0.023 0.000 2.030 105 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 105 Q C 2.216 178.203 176.000 -0.022 0.000 0.986 105 Q CA 2.538 58.322 55.803 -0.032 0.000 0.843 105 Q CB -0.995 27.709 28.738 -0.056 0.000 0.904 105 Q HN 0.644 nan 8.270 nan 0.000 0.420 106 T N 0.704 115.244 114.554 -0.023 0.000 2.652 106 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 106 T C 1.786 176.468 174.700 -0.031 0.000 1.039 106 T CA 1.489 63.574 62.100 -0.025 0.000 1.153 106 T CB -0.422 68.446 68.868 -0.001 0.000 0.863 106 T HN 0.206 nan 8.240 nan 0.000 0.428 107 L N 0.614 121.838 121.223 0.002 0.000 2.131 107 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 107 L C 2.942 179.837 176.870 0.040 0.000 1.092 107 L CA 1.217 56.057 54.840 -0.001 0.000 0.759 107 L CB -0.835 41.243 42.059 0.031 0.000 0.903 107 L HN 0.382 nan 8.230 nan 0.000 0.435 108 G N -1.083 107.732 108.800 0.025 0.000 2.402 108 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 108 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 108 G C 1.582 176.539 174.900 0.096 0.000 1.162 108 G CA 1.197 46.330 45.100 0.055 0.000 0.777 108 G HN 0.268 nan 8.290 nan 0.000 0.539 109 T N 1.227 115.805 114.554 0.040 0.000 2.821 109 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 109 T C 2.383 177.099 174.700 0.026 0.000 1.046 109 T CA 0.703 62.819 62.100 0.027 0.000 1.139 109 T CB -0.107 68.758 68.868 -0.005 0.000 0.871 109 T HN 0.229 nan 8.240 nan 0.000 0.454 110 I N 0.316 120.885 120.570 -0.001 0.000 2.226 110 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 110 I C 2.078 178.242 176.117 0.078 0.000 1.100 110 I CA 1.274 62.557 61.300 -0.029 0.000 1.374 110 I CB -0.346 37.529 38.000 -0.209 0.000 1.057 110 I HN 0.163 nan 8.210 nan 0.000 0.413 111 F N 1.212 121.169 119.950 0.010 0.000 2.333 111 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 111 F C 2.273 178.102 175.800 0.049 0.000 1.083 111 F CA 1.556 59.596 58.000 0.066 0.000 1.395 111 F CB -0.183 38.875 39.000 0.096 0.000 1.056 111 F HN -0.078 nan 8.300 nan 0.000 0.529 112 T N -1.131 113.457 114.554 0.057 0.000 3.042 112 T HA 0.030 4.380 4.350 -0.000 0.000 0.245 112 T C 1.548 176.222 174.700 -0.043 0.000 1.029 112 T CA 0.954 63.045 62.100 -0.016 0.000 1.120 112 T CB 0.173 69.080 68.868 0.065 0.000 0.917 112 T HN 0.251 nan 8.240 nan 0.000 0.467 113 E N 0.008 120.196 120.200 -0.020 0.000 2.330 113 E HA 0.157 4.507 4.350 -0.000 0.000 0.200 113 E C 0.541 177.129 176.600 -0.021 0.000 0.922 113 E CA -0.004 56.384 56.400 -0.020 0.000 0.935 113 E CB 0.406 30.101 29.700 -0.008 0.000 0.917 113 E HN 0.196 nan 8.360 nan 0.000 0.491 114 Q N 0.747 120.538 119.800 -0.014 0.000 2.454 114 Q HA 0.038 4.378 4.340 -0.000 0.000 0.247 114 Q C -1.691 174.306 176.000 -0.004 0.000 1.028 114 Q CA -0.990 54.816 55.803 0.006 0.000 0.910 114 Q CB 0.117 28.877 28.738 0.037 0.000 1.276 114 Q HN 0.001 nan 8.270 nan 0.000 0.489 115 P HA -0.089 nan 4.420 nan 0.000 0.218 115 P C -0.201 177.097 177.300 -0.003 0.000 1.148 115 P CA 1.484 64.584 63.100 -0.000 0.000 0.822 115 P CB 0.376 32.082 31.700 0.011 0.000 0.784 116 K N -0.841 119.577 120.400 0.029 0.000 2.501 116 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 116 K C -2.893 173.772 176.600 0.107 0.000 0.934 116 K CA -2.438 53.871 56.287 0.037 0.000 0.797 116 K CB 1.954 34.478 32.500 0.041 0.000 1.270 116 K HN -0.242 nan 8.250 nan 0.000 0.431 117 P HA 0.016 nan 4.420 nan 0.000 0.272 117 P C -0.931 176.588 177.300 0.365 0.000 1.240 117 P CA -0.236 63.011 63.100 0.247 0.000 0.791 117 P CB 0.396 32.276 31.700 0.299 0.000 0.978 118 Y N 0.350 120.761 120.300 0.184 0.000 2.359 118 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 118 Y C 1.216 177.203 175.900 0.145 0.000 1.058 118 Y CA -0.137 58.049 58.100 0.143 0.000 1.244 118 Y CB 0.121 38.673 38.460 0.153 0.000 1.187 118 Y HN 0.358 nan 8.280 nan 0.000 0.510 119 E N 3.381 123.670 120.200 0.148 0.000 1.972 119 E HA 0.336 4.686 4.350 -0.000 0.000 0.292 119 E C -0.960 175.734 176.600 0.156 0.000 1.193 119 E CA -0.106 56.348 56.400 0.091 0.000 1.228 119 E CB 0.139 29.852 29.700 0.022 0.000 1.167 119 E HN 0.237 nan 8.360 nan 0.000 0.479 120 V N 1.324 121.384 119.914 0.244 0.000 3.114 120 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 120 V C -0.623 175.594 176.094 0.205 0.000 1.168 120 V CA -0.950 61.502 62.300 0.255 0.000 1.015 120 V CB 2.613 34.633 31.823 0.328 0.000 1.050 120 V HN 0.388 nan 8.190 nan 0.000 0.433 121 E N 1.404 121.660 120.200 0.094 0.000 2.290 121 E HA 0.719 5.069 4.350 -0.000 0.000 0.274 121 E C -1.967 174.559 176.600 -0.122 0.000 0.889 121 E CA -0.471 55.938 56.400 0.015 0.000 0.760 121 E CB 2.182 31.897 29.700 0.025 0.000 1.206 121 E HN 0.627 nan 8.360 nan 0.000 0.419 122 I N 2.610 123.078 120.570 -0.171 0.000 2.689 122 I HA 0.465 4.635 4.170 -0.000 0.000 0.299 122 I C -0.910 175.057 176.117 -0.251 0.000 1.059 122 I CA -1.090 60.006 61.300 -0.341 0.000 1.055 122 I CB 2.069 39.797 38.000 -0.452 0.000 1.243 122 I HN 0.550 nan 8.210 nan 0.000 0.425 123 C N 6.003 125.118 119.300 -0.308 0.000 2.396 123 C HA 0.741 5.201 4.460 -0.000 0.000 0.321 123 C C -0.661 174.321 174.990 -0.013 0.000 1.233 123 C CA -0.272 58.688 59.018 -0.096 0.000 1.440 123 C CB 0.887 28.610 27.740 -0.028 0.000 2.110 123 C HN 0.533 nan 8.230 nan 0.000 0.473 124 V N 5.760 125.769 119.914 0.158 0.000 2.384 124 V HA 0.765 4.885 4.120 -0.000 0.000 0.287 124 V C 0.509 176.801 176.094 0.329 0.000 1.020 124 V CA -0.107 62.365 62.300 0.286 0.000 0.850 124 V CB 1.368 33.389 31.823 0.330 0.000 0.987 124 V HN 1.120 nan 8.190 nan 0.000 0.436 125 A N 4.294 127.340 122.820 0.376 0.000 2.330 125 A HA 0.837 5.157 4.320 -0.000 0.000 0.327 125 A C -0.489 177.284 177.584 0.316 0.000 1.155 125 A CA -0.572 51.660 52.037 0.325 0.000 0.803 125 A CB 1.223 20.435 19.000 0.354 0.000 1.208 125 A HN 0.852 nan 8.150 nan 0.000 0.477 126 E N 1.642 121.984 120.200 0.237 0.000 2.248 126 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 126 E C -1.801 174.887 176.600 0.145 0.000 0.877 126 E CA -0.544 55.982 56.400 0.211 0.000 0.759 126 E CB 2.117 31.947 29.700 0.217 0.000 1.182 126 E HN 0.573 nan 8.360 nan 0.000 0.418 127 V N 3.441 123.436 119.914 0.136 0.000 2.815 127 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 127 V C 0.428 176.566 176.094 0.074 0.000 1.064 127 V CA 0.055 62.406 62.300 0.084 0.000 0.952 127 V CB 1.674 33.542 31.823 0.075 0.000 1.020 127 V HN 0.823 nan 8.190 nan 0.000 0.439 128 G N 4.066 112.892 108.800 0.045 0.000 2.683 128 G HA2 0.314 4.274 3.960 -0.000 0.000 0.260 128 G HA3 0.314 4.274 3.960 -0.000 0.000 0.260 128 G C -0.076 174.849 174.900 0.041 0.000 1.238 128 G CA -0.596 44.529 45.100 0.042 0.000 0.934 128 G HN 0.876 nan 8.290 nan 0.000 0.534 129 R N -1.226 119.297 120.500 0.038 0.000 2.707 129 R HA 0.199 4.539 4.340 -0.000 0.000 0.270 129 R C 1.767 178.080 176.300 0.023 0.000 1.083 129 R CA -0.703 55.418 56.100 0.035 0.000 1.182 129 R CB 0.678 30.998 30.300 0.034 0.000 1.084 129 R HN 0.237 nan 8.270 nan 0.000 0.528 130 V N 1.323 121.249 119.914 0.020 0.000 2.236 130 V HA -0.335 3.785 4.120 -0.000 0.000 0.255 130 V C 2.136 178.234 176.094 0.007 0.000 1.068 130 V CA 2.480 64.787 62.300 0.012 0.000 1.044 130 V CB -1.097 30.733 31.823 0.012 0.000 0.653 130 V HN 1.111 nan 8.190 nan 0.000 0.448 131 G N -1.335 107.470 108.800 0.009 0.000 2.404 131 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.213 131 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.213 131 G C 0.971 175.873 174.900 0.005 0.000 1.189 131 G CA 0.757 45.861 45.100 0.006 0.000 0.796 131 G HN 0.549 nan 8.290 nan 0.000 0.532 132 S N 1.718 117.423 115.700 0.009 0.000 2.806 132 S HA 0.011 4.481 4.470 -0.000 0.000 0.334 132 S C -0.746 173.856 174.600 0.004 0.000 1.226 132 S CA 0.179 58.384 58.200 0.009 0.000 1.017 132 S CB 0.898 64.107 63.200 0.015 0.000 0.712 132 S HN 0.260 nan 8.310 nan 0.000 0.491 133 P HA 0.152 nan 4.420 nan 0.000 0.261 133 P C -0.230 177.071 177.300 0.002 0.000 1.268 133 P CA -0.202 62.897 63.100 -0.000 0.000 0.833 133 P CB 0.121 31.821 31.700 0.001 0.000 1.231 134 K N 2.055 122.459 120.400 0.006 0.000 2.484 134 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 134 K C -0.075 176.530 176.600 0.008 0.000 1.013 134 K CA -0.024 56.269 56.287 0.010 0.000 1.029 134 K CB -0.217 32.293 32.500 0.017 0.000 0.902 134 K HN 0.016 nan 8.250 nan 0.000 0.481 135 A N 7.035 129.860 122.820 0.009 0.000 2.401 135 A HA 0.341 4.661 4.320 -0.000 0.000 0.259 135 A C -2.030 175.559 177.584 0.009 0.000 1.103 135 A CA -1.281 50.762 52.037 0.010 0.000 0.789 135 A CB -0.478 18.535 19.000 0.021 0.000 1.035 135 A HN 0.775 nan 8.150 nan 0.000 0.491 136 P HA 0.081 nan 4.420 nan 0.000 0.269 136 P C -0.679 176.619 177.300 -0.004 0.000 1.211 136 P CA 0.224 63.332 63.100 0.014 0.000 0.781 136 P CB 0.517 32.221 31.700 0.008 0.000 0.877 137 Q N 0.752 120.551 119.800 -0.001 0.000 2.394 137 Q HA 0.650 4.990 4.340 -0.000 0.000 0.273 137 Q C -1.504 174.442 176.000 -0.091 0.000 1.089 137 Q CA -0.642 55.110 55.803 -0.085 0.000 0.812 137 Q CB 1.399 30.096 28.738 -0.067 0.000 1.353 137 Q HN 0.358 nan 8.270 nan 0.000 0.438 138 L N 3.079 124.153 121.223 -0.248 0.000 2.381 138 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 138 L C -1.212 175.442 176.870 -0.360 0.000 0.997 138 L CA -0.971 53.768 54.840 -0.168 0.000 0.818 138 L CB 1.685 43.666 42.059 -0.129 0.000 1.310 138 L HN 0.675 nan 8.230 nan 0.000 0.416 139 Y N 0.886 121.189 120.300 0.005 0.000 2.512 139 Y HA 0.599 5.149 4.550 -0.000 0.000 0.348 139 Y C -0.334 175.553 175.900 -0.022 0.000 0.990 139 Y CA -0.736 57.359 58.100 -0.008 0.000 1.033 139 Y CB 2.418 40.894 38.460 0.027 0.000 1.259 139 Y HN 0.416 nan 8.280 nan 0.000 0.461 140 R N 2.756 123.319 120.500 0.104 0.000 2.513 140 R HA 0.725 5.065 4.340 -0.000 0.000 0.301 140 R C -2.069 174.237 176.300 0.011 0.000 0.968 140 R CA -0.723 55.389 56.100 0.019 0.000 0.872 140 R CB 0.974 31.252 30.300 -0.037 0.000 1.177 140 R HN 0.689 nan 8.270 nan 0.000 0.444 141 I N 2.935 123.491 120.570 -0.022 0.000 2.465 141 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 141 I C 0.471 176.542 176.117 -0.077 0.000 1.014 141 I CA -0.400 60.878 61.300 -0.038 0.000 1.093 141 I CB 2.117 40.117 38.000 -0.000 0.000 1.267 141 I HN 0.638 nan 8.210 nan 0.000 0.431 142 T N 1.067 115.541 114.554 -0.132 0.000 2.923 142 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 142 T C 1.140 175.711 174.700 -0.215 0.000 0.995 142 T CA -0.420 61.564 62.100 -0.194 0.000 0.985 142 T CB 0.616 69.252 68.868 -0.385 0.000 1.114 142 T HN 0.603 nan 8.240 nan 0.000 0.548 143 Y N 0.395 120.667 120.300 -0.048 0.000 2.365 143 Y HA -0.054 4.496 4.550 -0.000 0.000 0.287 143 Y C 1.520 177.323 175.900 -0.161 0.000 1.162 143 Y CA 1.328 59.421 58.100 -0.013 0.000 1.260 143 Y CB -0.874 37.623 38.460 0.062 0.000 0.976 143 Y HN 0.661 nan 8.280 nan 0.000 0.548 144 D N -0.729 119.197 120.400 -0.791 0.000 2.363 144 D HA 0.192 4.832 4.640 -0.000 0.000 0.214 144 D C 1.622 177.678 176.300 -0.407 0.000 1.093 144 D CA 0.353 53.819 54.000 -0.891 0.000 0.837 144 D CB 0.108 40.089 40.800 -1.366 0.000 0.948 144 D HN 0.514 nan 8.370 nan 0.000 0.507 145 G N -0.046 108.596 108.800 -0.264 0.000 2.141 145 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 145 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 145 G C 0.172 174.985 174.900 -0.145 0.000 0.984 145 G CA 0.116 45.133 45.100 -0.139 0.000 0.660 145 G HN 0.380 nan 8.290 nan 0.000 0.525 146 S N -0.275 115.296 115.700 -0.215 0.000 2.601 146 S HA 0.733 5.203 4.470 -0.000 0.000 0.271 146 S C 0.126 174.661 174.600 -0.109 0.000 1.305 146 S CA 0.181 58.281 58.200 -0.167 0.000 1.022 146 S CB 1.869 64.938 63.200 -0.220 0.000 0.940 146 S HN 0.922 nan 8.310 nan 0.000 0.525 147 I N 2.371 122.902 120.570 -0.064 0.000 2.692 147 I HA 0.620 4.790 4.170 -0.000 0.000 0.293 147 I C -1.512 174.608 176.117 0.005 0.000 1.200 147 I CA -0.809 60.484 61.300 -0.012 0.000 1.036 147 I CB 1.562 39.572 38.000 0.017 0.000 1.258 147 I HN 0.526 nan 8.210 nan 0.000 0.421 148 V N 3.600 123.525 119.914 0.019 0.000 3.007 148 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 148 V C -1.341 174.741 176.094 -0.019 0.000 1.120 148 V CA -0.557 61.736 62.300 -0.012 0.000 0.980 148 V CB 1.959 33.741 31.823 -0.068 0.000 1.033 148 V HN 0.752 nan 8.190 nan 0.000 0.429 149 D N 1.400 121.742 120.400 -0.098 0.000 2.217 149 D HA 0.599 5.239 4.640 -0.000 0.000 0.243 149 D C -0.713 175.408 176.300 -0.298 0.000 1.054 149 D CA -0.242 53.579 54.000 -0.298 0.000 0.838 149 D CB 2.651 43.237 40.800 -0.356 0.000 1.162 149 D HN 0.647 nan 8.370 nan 0.000 0.472 150 E N 0.664 120.657 120.200 -0.345 0.000 2.222 150 E HA 0.170 4.520 4.350 -0.000 0.000 0.267 150 E C -0.079 176.315 176.600 -0.343 0.000 0.884 150 E CA -0.477 55.717 56.400 -0.344 0.000 0.764 150 E CB 2.224 31.721 29.700 -0.337 0.000 1.169 150 E HN 0.495 nan 8.360 nan 0.000 0.413 151 Q N 1.821 121.391 119.800 -0.383 0.000 2.247 151 Q HA 0.163 4.503 4.340 -0.000 0.000 0.211 151 Q C 0.209 176.105 176.000 -0.174 0.000 0.861 151 Q CA 0.403 56.025 55.803 -0.302 0.000 0.949 151 Q CB 0.407 28.950 28.738 -0.325 0.000 1.115 151 Q HN 0.749 nan 8.270 nan 0.000 0.507 152 H N -1.779 117.121 119.070 -0.283 0.000 2.274 152 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 152 H C -0.404 174.719 175.328 -0.341 0.000 0.945 152 H CA 0.137 55.950 56.048 -0.390 0.000 1.200 152 H CB 0.944 30.334 29.762 -0.620 0.000 1.456 152 H HN 0.114 nan 8.280 nan 0.000 0.536 153 F N -0.914 118.877 119.950 -0.265 0.000 2.713 153 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 153 F C -2.100 173.612 175.800 -0.146 0.000 1.141 153 F CA -1.285 56.588 58.000 -0.211 0.000 0.939 153 F CB 1.261 40.106 39.000 -0.257 0.000 1.325 153 F HN -0.290 nan 8.300 nan 0.000 0.453 154 V N 2.001 121.967 119.914 0.087 0.000 2.760 154 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 154 V C -1.186 174.988 176.094 0.134 0.000 1.077 154 V CA -0.801 61.510 62.300 0.017 0.000 0.910 154 V CB 2.002 33.800 31.823 -0.041 0.000 1.008 154 V HN 0.831 nan 8.190 nan 0.000 0.424 155 V N 5.909 125.893 119.914 0.116 0.000 2.588 155 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 155 V C -0.350 175.772 176.094 0.047 0.000 1.042 155 V CA -0.418 61.941 62.300 0.100 0.000 0.877 155 V CB 1.730 33.634 31.823 0.135 0.000 0.996 155 V HN 0.965 nan 8.190 nan 0.000 0.425 156 M N 2.563 122.181 119.600 0.030 0.000 2.520 156 M HA 0.920 5.400 4.480 -0.000 0.000 0.280 156 M C -0.203 176.107 176.300 0.017 0.000 1.232 156 M CA -0.451 54.859 55.300 0.016 0.000 0.892 156 M CB 2.393 34.988 32.600 -0.009 0.000 1.728 156 M HN 1.188 nan 8.290 nan 0.000 0.475 157 G N 0.263 109.079 108.800 0.026 0.000 2.788 157 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 157 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 157 G C 0.091 175.012 174.900 0.034 0.000 1.147 157 G CA -0.122 44.997 45.100 0.032 0.000 0.755 157 G HN 2.471 nan 8.290 nan 0.000 0.634 158 G N 0.300 109.122 108.800 0.036 0.000 2.582 158 G HA2 0.248 4.208 3.960 -0.000 0.000 0.288 158 G HA3 0.248 4.208 3.960 -0.000 0.000 0.288 158 G C 0.812 175.730 174.900 0.030 0.000 1.247 158 G CA 1.346 46.465 45.100 0.031 0.000 0.972 158 G HN 2.785 nan 8.290 nan 0.000 0.557 159 T N -1.980 112.589 114.554 0.025 0.000 2.794 159 T HA 0.547 4.897 4.350 -0.000 0.000 0.304 159 T C 1.555 176.271 174.700 0.026 0.000 0.973 159 T CA 0.817 62.932 62.100 0.025 0.000 0.972 159 T CB 0.909 69.789 68.868 0.020 0.000 0.952 159 T HN 1.559 nan 8.240 nan 0.000 0.509 160 T N 0.956 115.529 114.554 0.031 0.000 2.851 160 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 160 T C 1.512 176.235 174.700 0.037 0.000 1.043 160 T CA 0.642 62.763 62.100 0.036 0.000 1.140 160 T CB -0.482 68.411 68.868 0.041 0.000 0.872 160 T HN 0.634 nan 8.240 nan 0.000 0.446 161 E N 2.175 122.395 120.200 0.034 0.000 2.149 161 E HA -0.184 4.166 4.350 -0.000 0.000 0.215 161 E C -0.271 176.347 176.600 0.029 0.000 1.055 161 E CA 2.142 58.562 56.400 0.033 0.000 0.870 161 E CB -1.116 28.600 29.700 0.027 0.000 0.764 161 E HN 0.546 nan 8.360 nan 0.000 0.463 162 P HA -0.130 nan 4.420 nan 0.000 0.216 162 P C 1.563 178.866 177.300 0.006 0.000 1.153 162 P CA 1.383 64.490 63.100 0.012 0.000 0.844 162 P CB -0.113 31.592 31.700 0.009 0.000 0.787 163 I N -0.097 120.478 120.570 0.008 0.000 2.315 163 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 163 I C 2.679 178.791 176.117 -0.008 0.000 1.117 163 I CA 1.192 62.489 61.300 -0.005 0.000 1.404 163 I CB -0.864 37.138 38.000 0.004 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.481 124.325 122.820 0.040 0.000 1.845 164 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 164 A C 2.508 180.132 177.584 0.066 0.000 1.195 164 A CA 2.842 54.942 52.037 0.105 0.000 0.616 164 A CB -1.406 17.675 19.000 0.135 0.000 0.832 164 A HN 0.494 nan 8.150 nan 0.000 0.443 165 T N -1.090 113.495 114.554 0.051 0.000 2.699 165 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 165 T C 1.967 176.663 174.700 -0.007 0.000 1.036 165 T CA 2.229 64.351 62.100 0.037 0.000 1.147 165 T CB -0.928 67.956 68.868 0.027 0.000 0.862 165 T HN 0.728 nan 8.240 nan 0.000 0.446 166 A N 2.189 124.989 122.820 -0.034 0.000 1.873 166 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 166 A C 2.553 180.065 177.584 -0.121 0.000 1.193 166 A CA 2.125 54.125 52.037 -0.061 0.000 0.629 166 A CB -0.783 18.182 19.000 -0.059 0.000 0.826 166 A HN 0.421 nan 8.150 nan 0.000 0.447 167 M N -1.118 118.346 119.600 -0.226 0.000 2.086 167 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 167 M C 2.229 178.264 176.300 -0.442 0.000 1.067 167 M CA 1.617 56.622 55.300 -0.491 0.000 1.116 167 M CB -1.195 30.805 32.600 -0.999 0.000 1.348 167 M HN 0.509 nan 8.290 nan 0.000 0.407 168 R N 0.050 120.423 120.500 -0.211 0.000 2.170 168 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 168 R C 1.971 178.317 176.300 0.078 0.000 1.145 168 R CA 1.858 58.023 56.100 0.108 0.000 0.984 168 R CB -0.036 30.376 30.300 0.188 0.000 0.869 168 R HN 0.517 nan 8.270 nan 0.000 0.455 169 E N -0.759 119.444 120.200 0.006 0.000 2.201 169 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 169 E C 1.096 177.691 176.600 -0.009 0.000 0.957 169 E CA 0.812 57.218 56.400 0.011 0.000 0.858 169 E CB 0.244 29.942 29.700 -0.002 0.000 0.816 169 E HN 0.315 nan 8.360 nan 0.000 0.475 170 S N -0.382 115.292 115.700 -0.044 0.000 2.634 170 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 170 S C 0.089 174.657 174.600 -0.054 0.000 0.952 170 S CA -0.620 57.546 58.200 -0.057 0.000 0.930 170 S CB -0.314 62.841 63.200 -0.075 0.000 0.780 170 S HN 0.285 nan 8.310 nan 0.000 0.498 171 Y N 2.904 123.117 120.300 -0.144 0.000 2.304 171 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 171 Y C 0.104 175.948 175.900 -0.092 0.000 1.123 171 Y CA -0.893 57.129 58.100 -0.131 0.000 1.218 171 Y CB 0.700 39.090 38.460 -0.116 0.000 1.207 171 Y HN 0.147 nan 8.280 nan 0.000 0.495 172 R N 3.671 123.556 120.500 -1.024 0.000 2.668 172 R HA 0.735 5.075 4.340 -0.000 0.000 0.272 172 R C -1.074 174.672 176.300 -0.924 0.000 1.019 172 R CA -0.974 54.694 56.100 -0.719 0.000 0.894 172 R CB 1.451 31.543 30.300 -0.346 0.000 1.228 172 R HN 0.757 nan 8.270 nan 0.000 0.460 173 A N 0.761 123.261 122.820 -0.534 0.000 2.346 173 A HA 0.265 4.585 4.320 -0.000 0.000 0.252 173 A C 0.218 177.700 177.584 -0.170 0.000 1.089 173 A CA 0.685 52.548 52.037 -0.290 0.000 0.797 173 A CB -0.077 18.855 19.000 -0.113 0.000 1.047 173 A HN 0.966 nan 8.150 nan 0.000 0.494 174 D N -1.489 118.872 120.400 -0.065 0.000 2.751 174 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 174 D C -0.366 175.930 176.300 -0.006 0.000 1.149 174 D CA 0.864 54.849 54.000 -0.024 0.000 0.682 174 D CB -1.550 39.232 40.800 -0.030 0.000 1.068 174 D HN 0.506 nan 8.370 nan 0.000 0.429 175 L N 0.302 121.530 121.223 0.007 0.000 2.461 175 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 175 L C 1.144 178.095 176.870 0.134 0.000 1.197 175 L CA -0.181 54.668 54.840 0.016 0.000 0.836 175 L CB 0.450 42.482 42.059 -0.044 0.000 1.105 175 L HN 0.222 nan 8.230 nan 0.000 0.477 176 D N 1.493 121.928 120.400 0.059 0.000 2.368 176 D HA -0.029 4.611 4.640 -0.000 0.000 0.240 176 D C 0.721 177.048 176.300 0.046 0.000 1.169 176 D CA -0.294 53.754 54.000 0.080 0.000 0.906 176 D CB 0.971 41.781 40.800 0.016 0.000 1.187 176 D HN 0.330 nan 8.370 nan 0.000 0.435 177 L N 2.300 123.565 121.223 0.070 0.000 2.012 177 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 177 L C 2.029 178.791 176.870 -0.179 0.000 1.073 177 L CA 2.173 56.939 54.840 -0.123 0.000 0.748 177 L CB -0.947 41.126 42.059 0.024 0.000 0.891 177 L HN 0.756 nan 8.230 nan 0.000 0.431 178 E N -0.744 119.406 120.200 -0.084 0.000 2.110 178 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 178 E C 2.022 178.565 176.600 -0.095 0.000 0.988 178 E CA 1.156 57.508 56.400 -0.080 0.000 0.804 178 E CB -0.154 29.519 29.700 -0.045 0.000 0.745 178 E HN 0.641 nan 8.360 nan 0.000 0.458 179 A N 1.301 124.067 122.820 -0.090 0.000 1.855 179 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 179 A C 2.454 179.962 177.584 -0.126 0.000 1.191 179 A CA 1.752 53.734 52.037 -0.092 0.000 0.613 179 A CB -0.928 18.027 19.000 -0.075 0.000 0.829 179 A HN 0.413 nan 8.150 nan 0.000 0.442 180 A N -0.480 122.232 122.820 -0.181 0.000 1.917 180 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 180 A C 2.240 179.695 177.584 -0.215 0.000 1.182 180 A CA 2.036 53.932 52.037 -0.234 0.000 0.633 180 A CB -1.072 17.636 19.000 -0.486 0.000 0.819 180 A HN 0.440 nan 8.150 nan 0.000 0.448 181 V N -0.158 119.622 119.914 -0.224 0.000 2.343 181 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 181 V C 2.812 178.842 176.094 -0.107 0.000 1.051 181 V CA 1.991 64.195 62.300 -0.159 0.000 1.036 181 V CB -1.495 30.247 31.823 -0.135 0.000 0.654 181 V HN 0.631 nan 8.190 nan 0.000 0.451 182 G N 0.303 109.045 108.800 -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 1.475 176.329 174.900 -0.076 0.000 1.171 182 G CA 0.942 45.997 45.100 -0.075 0.000 0.775 182 G HN 0.357 nan 8.290 nan 0.000 0.543 183 I N 2.052 122.569 120.570 -0.088 0.000 2.151 183 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 183 I C 3.218 179.280 176.117 -0.092 0.000 1.080 183 I CA 1.408 62.654 61.300 -0.089 0.000 1.339 183 I CB -1.413 36.535 38.000 -0.088 0.000 1.039 183 I HN 0.277 nan 8.210 nan 0.000 0.409 184 A N 0.427 123.193 122.820 -0.089 0.000 1.873 184 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 184 A C 2.534 180.083 177.584 -0.059 0.000 1.186 184 A CA 1.653 53.643 52.037 -0.078 0.000 0.616 184 A CB -0.996 17.962 19.000 -0.070 0.000 0.823 184 A HN 0.229 nan 8.150 nan 0.000 0.442 185 V N 1.307 121.189 119.914 -0.054 0.000 2.332 185 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 185 V C 2.283 178.355 176.094 -0.037 0.000 1.055 185 V CA 2.194 64.471 62.300 -0.038 0.000 1.038 185 V CB -0.991 30.810 31.823 -0.037 0.000 0.651 185 V HN 0.553 nan 8.190 nan 0.000 0.450 186 N N 0.522 119.194 118.700 -0.046 0.000 2.142 186 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 186 N C 1.906 177.389 175.510 -0.043 0.000 1.023 186 N CA 1.592 54.617 53.050 -0.042 0.000 0.852 186 N CB -0.482 37.978 38.487 -0.045 0.000 0.998 186 N HN 0.490 nan 8.380 nan 0.000 0.424 187 A N 1.180 123.965 122.820 -0.058 0.000 1.972 187 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 187 A C 2.332 179.892 177.584 -0.040 0.000 1.169 187 A CA 0.813 52.812 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 0.209 nan 8.150 nan 0.000 0.446 188 L N -1.292 119.911 121.223 -0.032 0.000 2.201 188 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 188 L C 2.639 179.502 176.870 -0.011 0.000 1.105 188 L CA 0.960 55.790 54.840 -0.016 0.000 0.775 188 L CB -0.272 41.781 42.059 -0.010 0.000 0.913 188 L HN 0.335 nan 8.230 nan 0.000 0.440 189 R N -0.557 119.934 120.500 -0.016 0.000 2.280 189 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 189 R C 1.398 177.692 176.300 -0.010 0.000 1.043 189 R CA 0.420 56.513 56.100 -0.012 0.000 1.006 189 R CB 0.056 30.348 30.300 -0.015 0.000 0.885 189 R HN 0.317 nan 8.270 nan 0.000 0.467 190 Q N -0.047 119.746 119.800 -0.013 0.000 2.373 190 Q HA 0.143 4.483 4.340 -0.000 0.000 0.206 190 Q C 0.512 176.510 176.000 -0.003 0.000 0.942 190 Q CA 0.269 56.066 55.803 -0.010 0.000 0.953 190 Q CB 0.852 29.582 28.738 -0.014 0.000 1.022 190 Q HN 0.261 nan 8.270 nan 0.000 0.502 191 G N -1.177 107.623 108.800 -0.001 0.000 2.597 191 G HA2 0.708 4.668 3.960 -0.000 0.000 0.317 191 G HA3 0.708 4.668 3.960 -0.000 0.000 0.317 191 G C -0.265 174.639 174.900 0.006 0.000 1.230 191 G CA -0.082 45.021 45.100 0.005 0.000 0.996 191 G HN 0.269 nan 8.290 nan 0.000 0.490 202 D N 3.237 123.640 120.400 0.004 0.000 2.865 202 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 202 D C -0.566 175.735 176.300 0.001 0.000 1.069 202 D CA 1.200 55.202 54.000 0.003 0.000 0.761 202 D CB -0.738 40.061 40.800 -0.001 0.000 1.081 202 D HN 0.812 nan 8.370 nan 0.000 0.440 203 V N 0.309 120.225 119.914 0.003 0.000 3.871 203 V HA 0.776 4.896 4.120 -0.000 0.000 0.274 203 V C 1.427 177.523 176.094 0.004 0.000 1.104 203 V CA 0.422 62.724 62.300 0.002 0.000 0.852 203 V CB 1.294 33.118 31.823 0.002 0.000 1.222 203 V HN 0.412 nan 8.190 nan 0.000 0.420 204 A N 0.895 123.718 122.820 0.004 0.000 2.324 204 A HA 0.261 4.581 4.320 -0.000 0.000 0.240 204 A C 0.957 178.550 177.584 0.014 0.000 1.347 204 A CA 0.949 52.991 52.037 0.007 0.000 1.036 204 A CB -0.780 18.223 19.000 0.006 0.000 0.917 204 A HN 0.666 nan 8.150 nan 0.000 0.519 205 S N 0.464 116.173 115.700 0.015 0.000 2.217 205 S HA 0.568 5.038 4.470 -0.000 0.000 0.168 205 S C -0.752 173.863 174.600 0.026 0.000 1.526 205 S CA -0.530 57.682 58.200 0.019 0.000 1.150 205 S CB -0.983 62.225 63.200 0.014 0.000 1.158 205 S HN 0.573 nan 8.310 nan 0.000 0.473 206 L N 0.137 121.381 121.223 0.035 0.000 2.671 206 L HA 0.664 5.004 4.340 -0.000 0.000 0.259 206 L C -0.633 176.277 176.870 0.066 0.000 1.021 206 L CA -0.953 53.916 54.840 0.047 0.000 0.871 206 L CB 0.979 43.061 42.059 0.038 0.000 1.472 206 L HN 0.235 nan 8.230 nan 0.000 0.410 207 E N 0.551 120.805 120.200 0.089 0.000 2.167 207 E HA 0.686 5.036 4.350 -0.000 0.000 0.284 207 E C -1.544 175.126 176.600 0.116 0.000 1.016 207 E CA -0.552 55.920 56.400 0.121 0.000 0.817 207 E CB 1.349 31.148 29.700 0.166 0.000 1.080 207 E HN 0.556 nan 8.360 nan 0.000 0.397 208 V N 2.827 122.799 119.914 0.097 0.000 2.735 208 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 208 V C -0.437 175.695 176.094 0.062 0.000 1.061 208 V CA -0.514 61.839 62.300 0.089 0.000 0.913 208 V CB 1.509 33.358 31.823 0.043 0.000 1.005 208 V HN 0.851 nan 8.190 nan 0.000 0.428 209 A N 3.108 125.984 122.820 0.094 0.000 2.586 209 A HA 0.977 5.297 4.320 -0.000 0.000 0.290 209 A C -1.141 176.515 177.584 0.119 0.000 1.086 209 A CA -0.186 51.824 52.037 -0.045 0.000 0.665 209 A CB 2.022 20.842 19.000 -0.301 0.000 1.279 209 A HN 1.821 nan 8.150 nan 0.000 0.423 210 V N -2.195 117.696 119.914 -0.039 0.000 3.130 210 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 210 V C -1.402 174.758 176.094 0.110 0.000 1.158 210 V CA -0.854 61.538 62.300 0.152 0.000 1.029 210 V CB 1.835 33.767 31.823 0.181 0.000 1.057 210 V HN 0.967 nan 8.190 nan 0.000 0.436 211 L N 2.566 123.932 121.223 0.238 0.000 2.426 211 L HA 0.541 4.881 4.340 -0.000 0.000 0.255 211 L C -0.241 176.695 176.870 0.109 0.000 1.080 211 L CA 0.142 55.122 54.840 0.233 0.000 0.960 211 L CB 0.183 42.437 42.059 0.325 0.000 1.326 211 L HN 0.896 nan 8.230 nan 0.000 0.441 212 D N 1.615 122.059 120.400 0.073 0.000 2.348 212 D HA -0.039 4.601 4.640 -0.000 0.000 0.259 212 D C 1.074 177.381 176.300 0.012 0.000 1.296 212 D CA 0.322 54.336 54.000 0.024 0.000 0.931 212 D CB 0.907 41.726 40.800 0.031 0.000 1.067 212 D HN 0.595 nan 8.370 nan 0.000 0.503 213 Q N 2.629 122.413 119.800 -0.027 0.000 2.291 213 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 213 Q C 1.507 177.501 176.000 -0.009 0.000 0.976 213 Q CA 1.440 57.234 55.803 -0.015 0.000 0.875 213 Q CB 0.124 28.836 28.738 -0.043 0.000 0.927 213 Q HN 0.520 nan 8.270 nan 0.000 0.450 214 S N -0.315 115.375 115.700 -0.016 0.000 2.442 214 S HA -0.081 4.389 4.470 -0.000 0.000 0.236 214 S C 0.714 175.318 174.600 0.006 0.000 1.007 214 S CA -0.003 58.193 58.200 -0.007 0.000 0.965 214 S CB -0.194 63.001 63.200 -0.008 0.000 0.773 214 S HN 0.289 nan 8.310 nan 0.000 0.504 215 R N 2.135 122.643 120.500 0.014 0.000 2.623 215 R HA 0.186 4.526 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 -1.255 54.857 56.100 0.020 0.000 1.083 215 R CB -0.017 30.301 30.300 0.031 0.000 0.974 215 R HN 0.219 nan 8.270 nan 0.000 0.436 216 P HA -0.189 nan 4.420 nan 0.000 0.212 216 P C 0.747 178.055 177.300 0.013 0.000 1.178 216 P CA 1.444 64.552 63.100 0.013 0.000 0.915 216 P CB 0.234 31.940 31.700 0.010 0.000 0.788 217 R N -1.753 118.753 120.500 0.009 0.000 2.081 217 R HA 0.214 4.554 4.340 -0.000 0.000 0.158 217 R C 0.375 176.676 176.300 0.001 0.000 1.886 217 R CA -0.172 55.927 56.100 -0.003 0.000 1.479 217 R CB 0.309 30.596 30.300 -0.022 0.000 1.254 217 R HN -0.158 nan 8.270 nan 0.000 0.475 218 R N 1.472 121.972 120.500 0.000 0.000 2.357 218 R HA 0.138 4.478 4.340 -0.000 0.000 0.330 218 R C 0.260 176.607 176.300 0.079 0.000 1.102 218 R CA 0.307 56.423 56.100 0.028 0.000 0.974 218 R CB 1.255 31.570 30.300 0.024 0.000 1.002 218 R HN 0.445 nan 8.270 nan 0.000 0.463 219 A N 4.318 127.205 122.820 0.111 0.000 2.123 219 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 219 A C 0.627 178.318 177.584 0.178 0.000 1.152 219 A CA 0.065 52.178 52.037 0.127 0.000 0.728 219 A CB 0.030 19.105 19.000 0.126 0.000 0.814 219 A HN 0.635 nan 8.150 nan 0.000 0.464 220 F N 1.148 121.145 119.950 0.078 0.000 2.484 220 F HA 0.472 4.999 4.527 -0.000 0.000 0.360 220 F C 0.638 176.478 175.800 0.067 0.000 1.101 220 F CA 0.009 58.064 58.000 0.091 0.000 1.251 220 F CB 0.396 39.432 39.000 0.062 0.000 1.132 220 F HN 0.116 nan 8.300 nan 0.000 0.570 221 R N 6.131 126.281 120.500 -0.583 0.000 2.566 221 R HA 0.360 4.700 4.340 -0.000 0.000 0.271 221 R C -1.295 174.705 176.300 -0.500 0.000 1.071 221 R CA -0.828 55.068 56.100 -0.340 0.000 0.915 221 R CB 1.617 31.846 30.300 -0.117 0.000 1.228 221 R HN 0.813 nan 8.270 nan 0.000 0.449 222 R N 3.233 123.571 120.500 -0.270 0.000 2.500 222 R HA 0.492 4.832 4.340 -0.000 0.000 0.277 222 R C -0.121 176.136 176.300 -0.071 0.000 1.026 222 R CA -0.554 55.447 56.100 -0.166 0.000 1.058 222 R CB 1.184 31.463 30.300 -0.035 0.000 1.078 222 R HN 0.429 nan 8.270 nan 0.000 0.509 223 I N 2.396 122.944 120.570 -0.037 0.000 2.359 223 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 223 I C 0.463 176.586 176.117 0.009 0.000 1.018 223 I CA -0.478 60.815 61.300 -0.012 0.000 1.173 223 I CB 1.555 39.548 38.000 -0.012 0.000 1.326 223 I HN 0.696 nan 8.210 nan 0.000 0.462 224 A N 4.708 127.536 122.820 0.013 0.000 2.325 224 A HA 0.493 4.813 4.320 -0.000 0.000 0.260 224 A C 1.501 179.097 177.584 0.020 0.000 1.133 224 A CA 0.484 52.535 52.037 0.023 0.000 0.801 224 A CB -0.225 18.790 19.000 0.024 0.000 1.092 224 A HN 0.836 nan 8.150 nan 0.000 0.504 225 G N -0.510 108.304 108.800 0.022 0.000 2.739 225 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 225 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 225 G C 1.371 176.277 174.900 0.011 0.000 1.298 225 G CA 2.027 47.137 45.100 0.017 0.000 0.804 225 G HN 0.799 nan 8.290 nan 0.000 0.623 226 T N 1.809 116.370 114.554 0.011 0.000 2.653 226 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 226 T C 2.653 177.356 174.700 0.005 0.000 1.037 226 T CA 2.408 64.512 62.100 0.007 0.000 1.159 226 T CB -0.591 68.282 68.868 0.008 0.000 0.859 226 T HN 0.509 nan 8.240 nan 0.000 0.449 227 A N 0.516 123.339 122.820 0.005 0.000 1.968 227 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 227 A C 2.320 179.903 177.584 -0.002 0.000 1.169 227 A CA 0.842 52.880 52.037 0.002 0.000 0.638 227 A CB -0.677 18.325 19.000 0.003 0.000 0.812 227 A HN 0.486 nan 8.150 nan 0.000 0.446 228 L N -0.561 120.662 121.223 -0.000 0.000 2.156 228 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 228 L C 2.491 179.357 176.870 -0.006 0.000 1.095 228 L CA 0.911 55.749 54.840 -0.004 0.000 0.770 228 L CB -0.356 41.705 42.059 0.004 0.000 0.914 228 L HN 0.436 nan 8.230 nan 0.000 0.439 229 E N 0.353 120.552 120.200 -0.002 0.000 2.065 229 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 229 E C 1.332 177.927 176.600 -0.008 0.000 1.016 229 E CA 1.457 57.855 56.400 -0.004 0.000 0.818 229 E CB -0.360 29.339 29.700 -0.001 0.000 0.749 229 E HN 0.633 nan 8.360 nan 0.000 0.453 230 Q N 0.069 119.864 119.800 -0.009 0.000 2.404 230 Q HA 0.206 4.546 4.340 -0.000 0.000 0.272 230 Q C 1.148 177.137 176.000 -0.018 0.000 0.939 230 Q CA -0.031 55.765 55.803 -0.011 0.000 0.945 230 Q CB 0.208 28.941 28.738 -0.008 0.000 1.195 230 Q HN 0.218 nan 8.270 nan 0.000 0.415 231 L N -2.054 119.156 121.223 -0.023 0.000 2.877 231 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 231 L C 0.120 176.967 176.870 -0.038 0.000 1.027 231 L CA -0.074 54.745 54.840 -0.035 0.000 1.135 231 L CB 0.840 42.874 42.059 -0.041 0.000 2.080 231 L HN 0.069 nan 8.230 nan 0.000 0.560 232 V N 4.917 124.814 119.914 -0.029 0.000 2.387 232 V HA 0.295 4.415 4.120 -0.000 0.000 0.260 232 V C -1.825 174.254 176.094 -0.024 0.000 1.054 232 V CA -1.427 60.856 62.300 -0.027 0.000 0.967 232 V CB 0.548 32.360 31.823 -0.018 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 -0.230 177.058 177.300 -0.020 0.000 1.218 233 P CA -0.169 62.915 63.100 -0.025 0.000 0.780 233 P CB 1.220 32.902 31.700 -0.031 0.000 0.901 234 A N 2.677 125.487 122.820 -0.017 0.000 2.327 234 A HA 0.296 4.616 4.320 -0.000 0.000 0.255 234 A C 0.743 178.318 177.584 -0.015 0.000 1.099 234 A CA -0.462 51.567 52.037 -0.014 0.000 0.801 234 A CB -0.000 18.992 19.000 -0.012 0.000 1.062 234 A HN 0.695 nan 8.150 nan 0.000 0.496 235 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