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 1n5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERX DATA SEQUENCE XXXXXXXXXX XXDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 L N 6.302 127.488 121.223 -0.061 0.000 2.287 2 L HA 0.767 5.107 4.340 -0.000 0.000 0.287 2 L C -1.699 175.144 176.870 -0.045 0.000 1.022 2 L CA -0.172 54.617 54.840 -0.086 0.000 0.814 2 L CB 1.392 43.385 42.059 -0.109 0.000 1.217 2 L HN 0.717 nan 8.230 nan 0.000 0.420 3 I N 4.782 125.321 120.570 -0.051 0.000 2.465 3 I HA 0.699 4.869 4.170 -0.000 0.000 0.291 3 I C -0.326 175.763 176.117 -0.046 0.000 1.014 3 I CA -0.736 60.571 61.300 0.012 0.000 1.093 3 I CB 2.002 40.041 38.000 0.066 0.000 1.267 3 I HN 0.748 nan 8.210 nan 0.000 0.431 4 A N 7.299 130.101 122.820 -0.031 0.000 2.331 4 A HA 0.775 5.095 4.320 -0.000 0.000 0.320 4 A C -0.783 176.801 177.584 0.000 0.000 1.138 4 A CA -0.496 51.531 52.037 -0.018 0.000 0.790 4 A CB 0.921 19.952 19.000 0.052 0.000 1.206 4 A HN 0.507 nan 8.150 nan 0.000 0.470 5 I N 2.808 123.395 120.570 0.029 0.000 2.312 5 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 5 I C -0.021 176.124 176.117 0.046 0.000 1.008 5 I CA -0.181 61.134 61.300 0.025 0.000 1.226 5 I CB 0.902 38.916 38.000 0.023 0.000 1.371 5 I HN 0.624 nan 8.210 nan 0.000 0.468 6 E N 3.848 124.057 120.200 0.015 0.000 2.281 6 E HA 0.868 5.218 4.350 -0.000 0.000 0.262 6 E C -0.047 176.405 176.600 -0.247 0.000 0.933 6 E CA -0.754 55.625 56.400 -0.035 0.000 0.809 6 E CB 2.985 32.715 29.700 0.050 0.000 1.242 6 E HN 0.787 nan 8.360 nan 0.000 0.418 7 G N -0.556 107.989 108.800 -0.424 0.000 2.358 7 G HA2 0.245 4.205 3.960 -0.000 0.000 0.303 7 G HA3 0.245 4.205 3.960 -0.000 0.000 0.303 7 G C -0.506 174.431 174.900 0.061 0.000 1.537 7 G CA -0.375 44.516 45.100 -0.349 0.000 0.928 7 G HN 0.415 nan 8.290 nan 0.000 0.656 8 V N -1.913 118.084 119.914 0.138 0.000 3.319 8 V HA 0.732 4.852 4.120 -0.000 0.000 0.303 8 V C 0.901 177.114 176.094 0.199 0.000 1.094 8 V CA 0.554 63.009 62.300 0.259 0.000 1.106 8 V CB 0.469 32.384 31.823 0.153 0.000 1.099 8 V HN 1.822 nan 8.190 nan 0.000 0.476 9 D N 0.524 121.061 120.400 0.228 0.000 2.458 9 D HA 0.452 5.092 4.640 -0.000 0.000 0.243 9 D C 1.389 177.752 176.300 0.104 0.000 1.146 9 D CA 0.517 54.612 54.000 0.158 0.000 0.877 9 D CB 0.276 41.173 40.800 0.162 0.000 1.176 9 D HN 2.426 nan 8.370 nan 0.000 0.461 10 G N -0.081 108.766 108.800 0.079 0.000 2.175 10 G HA2 0.057 4.017 3.960 -0.000 0.000 0.244 10 G HA3 0.057 4.017 3.960 -0.000 0.000 0.244 10 G C 1.352 176.277 174.900 0.042 0.000 0.982 10 G CA 1.155 46.288 45.100 0.055 0.000 0.641 10 G HN 1.800 nan 8.290 nan 0.000 0.527 11 A N 0.001 122.848 122.820 0.044 0.000 2.014 11 A HA 0.515 4.835 4.320 -0.000 0.000 0.218 11 A C 2.530 180.124 177.584 0.017 0.000 1.163 11 A CA 2.192 54.243 52.037 0.024 0.000 0.652 11 A CB -0.434 18.574 19.000 0.013 0.000 0.808 11 A HN 2.510 nan 8.150 nan 0.000 0.449 12 G N -0.686 108.128 108.800 0.023 0.000 2.288 12 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.205 12 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.205 12 G C 0.555 175.463 174.900 0.013 0.000 1.071 12 G CA 0.476 45.586 45.100 0.016 0.000 0.788 12 G HN 0.466 nan 8.290 nan 0.000 0.491 13 K N -0.481 119.931 120.400 0.021 0.000 2.057 13 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 13 K C 2.881 179.490 176.600 0.015 0.000 1.050 13 K CA 1.524 57.823 56.287 0.019 0.000 0.935 13 K CB -0.100 32.420 32.500 0.033 0.000 0.715 13 K HN 0.266 nan 8.250 nan 0.000 0.439 14 R N 0.301 120.811 120.500 0.018 0.000 2.083 14 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 14 R C 2.584 178.887 176.300 0.005 0.000 1.137 14 R CA 1.906 58.013 56.100 0.011 0.000 0.951 14 R CB -1.470 28.838 30.300 0.014 0.000 0.851 14 R HN 0.430 nan 8.270 nan 0.000 0.434 15 T N 1.625 116.182 114.554 0.005 0.000 2.684 15 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 15 T C 1.839 176.535 174.700 -0.006 0.000 1.036 15 T CA 1.610 63.709 62.100 -0.000 0.000 1.148 15 T CB -0.431 68.437 68.868 -0.000 0.000 0.863 15 T HN 0.136 nan 8.240 nan 0.000 0.436 16 L N 1.262 122.481 121.223 -0.006 0.000 2.056 16 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 16 L C 2.430 179.295 176.870 -0.008 0.000 1.078 16 L CA 1.355 56.187 54.840 -0.013 0.000 0.749 16 L CB -0.783 41.269 42.059 -0.012 0.000 0.901 16 L HN 0.067 nan 8.230 nan 0.000 0.433 17 V N -0.078 119.836 119.914 0.001 0.000 2.287 17 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 17 V C 2.554 178.653 176.094 0.008 0.000 1.053 17 V CA 2.178 64.482 62.300 0.007 0.000 1.027 17 V CB -0.607 31.217 31.823 0.001 0.000 0.646 17 V HN 0.516 nan 8.190 nan 0.000 0.447 18 E N -0.128 120.072 120.200 0.001 0.000 2.038 18 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 18 E C 2.330 178.929 176.600 -0.002 0.000 1.000 18 E CA 1.550 57.951 56.400 0.001 0.000 0.803 18 E CB -0.171 29.528 29.700 -0.002 0.000 0.750 18 E HN 0.599 nan 8.360 nan 0.000 0.448 19 K N 0.386 120.777 120.400 -0.015 0.000 2.026 19 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 19 K C 2.244 178.813 176.600 -0.051 0.000 1.048 19 K CA 0.829 57.097 56.287 -0.032 0.000 0.929 19 K CB -0.241 32.233 32.500 -0.042 0.000 0.713 19 K HN 0.031 nan 8.250 nan 0.000 0.439 20 L N 1.551 122.745 121.223 -0.049 0.000 2.042 20 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 20 L C 2.079 178.953 176.870 0.007 0.000 1.076 20 L CA 1.767 56.555 54.840 -0.086 0.000 0.749 20 L CB -0.606 41.438 42.059 -0.024 0.000 0.893 20 L HN 0.019 nan 8.230 nan 0.000 0.432 21 S N -0.217 115.537 115.700 0.091 0.000 2.359 21 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 21 S C 1.916 176.581 174.600 0.108 0.000 1.035 21 S CA 1.211 59.501 58.200 0.149 0.000 1.018 21 S CB -1.085 62.162 63.200 0.078 0.000 0.876 21 S HN 0.702 nan 8.310 nan 0.000 0.448 22 G N 1.272 110.096 108.800 0.039 0.000 2.440 22 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 22 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 22 G C 1.560 176.461 174.900 0.002 0.000 1.154 22 G CA 1.033 46.146 45.100 0.021 0.000 0.767 22 G HN 0.584 nan 8.290 nan 0.000 0.552 23 A N 0.423 123.207 122.820 -0.060 0.000 1.877 23 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 23 A C 2.228 179.748 177.584 -0.107 0.000 1.186 23 A CA 1.374 53.328 52.037 -0.138 0.000 0.620 23 A CB -0.612 18.223 19.000 -0.275 0.000 0.822 23 A HN 0.348 nan 8.150 nan 0.000 0.443 24 F N -0.363 119.578 119.950 -0.015 0.000 2.134 24 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 24 F C 2.699 178.501 175.800 0.003 0.000 1.097 24 F CA 1.557 59.553 58.000 -0.006 0.000 1.264 24 F CB -0.151 38.848 39.000 -0.002 0.000 1.001 24 F HN 0.115 nan 8.300 nan 0.000 0.479 25 R N 0.114 120.733 120.500 0.199 0.000 2.091 25 R HA -0.166 4.173 4.340 -0.000 0.000 0.238 25 R C 2.388 178.734 176.300 0.076 0.000 1.136 25 R CA 1.284 57.455 56.100 0.118 0.000 0.959 25 R CB -0.768 29.585 30.300 0.089 0.000 0.856 25 R HN 0.263 nan 8.270 nan 0.000 0.437 26 A N 0.877 123.727 122.820 0.051 0.000 2.070 26 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 26 A C 2.055 179.658 177.584 0.030 0.000 1.159 26 A CA 1.549 53.601 52.037 0.025 0.000 0.656 26 A CB -0.351 18.649 19.000 0.000 0.000 0.800 26 A HN 0.393 nan 8.150 nan 0.000 0.453 27 A N -1.514 121.339 122.820 0.054 0.000 2.278 27 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 27 A C 1.510 179.137 177.584 0.072 0.000 1.213 27 A CA 0.940 53.013 52.037 0.061 0.000 0.840 27 A CB -0.980 18.072 19.000 0.087 0.000 0.866 27 A HN 1.864 nan 8.150 nan 0.000 0.489 28 G N -0.382 108.457 108.800 0.066 0.000 2.204 28 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.244 28 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.244 28 G C -0.071 174.862 174.900 0.056 0.000 1.062 28 G CA 0.141 45.271 45.100 0.051 0.000 0.798 28 G HN 0.609 nan 8.290 nan 0.000 0.496 29 R N -0.215 120.334 120.500 0.081 0.000 2.686 29 R HA 0.616 4.956 4.340 -0.000 0.000 0.283 29 R C 0.302 176.640 176.300 0.063 0.000 0.978 29 R CA -0.160 55.975 56.100 0.059 0.000 0.897 29 R CB 1.766 32.102 30.300 0.060 0.000 1.192 29 R HN 0.476 nan 8.270 nan 0.000 0.457 30 S N 0.629 116.354 115.700 0.041 0.000 2.565 30 S HA 0.526 4.996 4.470 -0.000 0.000 0.274 30 S C -0.011 174.698 174.600 0.181 0.000 1.309 30 S CA -0.645 57.617 58.200 0.104 0.000 1.043 30 S CB 1.440 64.645 63.200 0.007 0.000 0.939 30 S HN 0.253 nan 8.310 nan 0.000 0.504 31 V N 1.367 121.426 119.914 0.243 0.000 2.686 31 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 31 V C -0.042 176.003 176.094 -0.081 0.000 1.065 31 V CA -0.636 61.718 62.300 0.090 0.000 0.894 31 V CB 1.463 33.323 31.823 0.062 0.000 1.004 31 V HN 1.265 nan 8.190 nan 0.000 0.424 32 A N 2.809 125.409 122.820 -0.366 0.000 2.401 32 A HA 1.002 5.322 4.320 -0.000 0.000 0.310 32 A C -0.156 177.240 177.584 -0.313 0.000 1.075 32 A CA -0.328 51.349 52.037 -0.599 0.000 0.746 32 A CB 2.029 20.294 19.000 -1.226 0.000 1.277 32 A HN 1.066 nan 8.150 nan 0.000 0.425 33 T N -0.818 113.590 114.554 -0.243 0.000 2.906 33 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 33 T C -1.109 173.484 174.700 -0.179 0.000 1.061 33 T CA -0.626 61.373 62.100 -0.168 0.000 1.000 33 T CB 1.353 70.157 68.868 -0.108 0.000 1.103 33 T HN 1.420 nan 8.240 nan 0.000 0.486 34 L N 1.365 122.480 121.223 -0.180 0.000 2.472 34 L HA 0.872 5.212 4.340 -0.000 0.000 0.260 34 L C -1.091 175.587 176.870 -0.319 0.000 0.963 34 L CA -0.608 54.074 54.840 -0.264 0.000 0.829 34 L CB 1.873 43.766 42.059 -0.276 0.000 1.348 34 L HN 1.213 nan 8.230 nan 0.000 0.408 35 A N 3.373 125.944 122.820 -0.415 0.000 2.350 35 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 35 A C -1.570 175.662 177.584 -0.587 0.000 1.118 35 A CA -0.294 51.538 52.037 -0.341 0.000 0.783 35 A CB 0.751 19.653 19.000 -0.163 0.000 1.236 35 A HN 0.495 nan 8.150 nan 0.000 0.457 36 F N 1.056 120.988 119.950 -0.030 0.000 2.551 36 F HA 0.569 5.096 4.527 -0.000 0.000 0.316 36 F C -2.281 173.424 175.800 -0.158 0.000 1.089 36 F CA -2.119 55.836 58.000 -0.075 0.000 0.915 36 F CB 2.113 41.121 39.000 0.015 0.000 1.186 36 F HN 0.307 nan 8.300 nan 0.000 0.456 37 P HA 0.236 nan 4.420 nan 0.000 0.272 37 P C -0.606 176.447 177.300 -0.411 0.000 1.223 37 P CA -0.484 62.480 63.100 -0.226 0.000 0.784 37 P CB 0.553 31.924 31.700 -0.550 0.000 0.923 38 R N 2.035 122.435 120.500 -0.166 0.000 4.556 38 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 38 R C -0.170 176.080 176.300 -0.084 0.000 1.791 38 R CA -0.219 55.790 56.100 -0.152 0.000 1.526 38 R CB -0.897 29.374 30.300 -0.047 0.000 1.410 38 R HN 0.566 nan 8.270 nan 0.000 0.826 39 Y N 0.196 120.537 120.300 0.067 0.000 2.712 39 Y HA -0.078 4.472 4.550 -0.000 0.000 0.333 39 Y C 1.882 177.800 175.900 0.030 0.000 1.225 39 Y CA 0.968 59.102 58.100 0.056 0.000 1.499 39 Y CB 0.605 39.097 38.460 0.053 0.000 1.288 39 Y HN 0.701 nan 8.280 nan 0.000 0.575 40 G N 1.919 110.836 108.800 0.196 0.000 2.253 40 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 40 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 40 G C 0.674 175.616 174.900 0.070 0.000 0.998 40 G CA 0.626 45.790 45.100 0.105 0.000 0.621 40 G HN 0.654 nan 8.290 nan 0.000 0.524 41 Q N -0.525 119.315 119.800 0.066 0.000 2.245 41 Q HA 0.468 4.808 4.340 -0.000 0.000 0.236 41 Q C 0.741 176.772 176.000 0.053 0.000 0.842 41 Q CA 0.804 56.633 55.803 0.045 0.000 0.945 41 Q CB 1.375 30.128 28.738 0.025 0.000 1.122 41 Q HN 0.436 nan 8.270 nan 0.000 0.506 42 S N -0.036 115.704 115.700 0.068 0.000 2.557 42 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 42 S C 0.766 175.406 174.600 0.066 0.000 1.116 42 S CA -0.689 57.551 58.200 0.066 0.000 0.992 42 S CB 1.698 64.945 63.200 0.078 0.000 1.028 42 S HN 0.129 nan 8.310 nan 0.000 0.484 43 V N 3.704 123.644 119.914 0.043 0.000 2.358 43 V HA 0.129 4.249 4.120 -0.000 0.000 0.246 43 V C 2.445 178.547 176.094 0.014 0.000 1.047 43 V CA 1.892 64.210 62.300 0.029 0.000 1.035 43 V CB -1.683 30.145 31.823 0.009 0.000 0.658 43 V HN 0.917 nan 8.190 nan 0.000 0.452 44 A N 0.923 123.744 122.820 0.003 0.000 1.908 44 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 44 A C 2.518 180.083 177.584 -0.032 0.000 1.181 44 A CA 2.686 54.702 52.037 -0.034 0.000 0.627 44 A CB -1.174 17.809 19.000 -0.029 0.000 0.818 44 A HN 0.988 nan 8.150 nan 0.000 0.445 45 A N 0.011 122.856 122.820 0.041 0.000 1.877 45 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 45 A C 1.799 179.537 177.584 0.258 0.000 1.186 45 A CA 1.918 54.025 52.037 0.116 0.000 0.620 45 A CB -0.624 18.424 19.000 0.079 0.000 0.822 45 A HN 0.460 nan 8.150 nan 0.000 0.443 46 D N 0.051 120.578 120.400 0.213 0.000 2.117 46 D HA -0.106 4.533 4.640 -0.000 0.000 0.197 46 D C 1.856 178.237 176.300 0.135 0.000 0.987 46 D CA 1.119 55.237 54.000 0.196 0.000 0.829 46 D CB -0.376 40.501 40.800 0.129 0.000 0.961 46 D HN 0.516 nan 8.370 nan 0.000 0.460 47 I N 1.059 121.672 120.570 0.071 0.000 2.286 47 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 47 I C 2.425 178.576 176.117 0.057 0.000 1.115 47 I CA 0.853 62.177 61.300 0.040 0.000 1.392 47 I CB -0.191 37.707 38.000 -0.171 0.000 1.065 47 I HN -0.072 nan 8.210 nan 0.000 0.418 48 A N 0.866 123.664 122.820 -0.037 0.000 1.877 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 48 A C 2.570 180.168 177.584 0.024 0.000 1.186 48 A CA 1.895 53.840 52.037 -0.154 0.000 0.620 48 A CB -0.828 17.831 19.000 -0.568 0.000 0.822 48 A HN 0.421 nan 8.150 nan 0.000 0.443 49 A N -0.205 122.711 122.820 0.160 0.000 1.877 49 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 49 A C 1.905 179.619 177.584 0.216 0.000 1.186 49 A CA 1.781 53.903 52.037 0.140 0.000 0.620 49 A CB -0.650 18.283 19.000 -0.112 0.000 0.822 49 A HN 0.619 nan 8.150 nan 0.000 0.443 50 E N -0.267 120.016 120.200 0.138 0.000 2.085 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 50 E C 2.271 178.940 176.600 0.116 0.000 0.994 50 E CA 1.166 57.624 56.400 0.096 0.000 0.801 50 E CB -0.318 29.442 29.700 0.100 0.000 0.743 50 E HN 0.626 nan 8.360 nan 0.000 0.453 51 A N 0.932 123.868 122.820 0.193 0.000 1.933 51 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 51 A C 2.119 179.740 177.584 0.062 0.000 1.175 51 A CA 0.984 53.110 52.037 0.148 0.000 0.628 51 A CB -0.541 18.542 19.000 0.139 0.000 0.814 51 A HN 0.166 nan 8.150 nan 0.000 0.444 52 L N -1.344 119.894 121.223 0.024 0.000 2.456 52 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 52 L C 1.307 178.072 176.870 -0.174 0.000 1.148 52 L CA 0.827 55.608 54.840 -0.098 0.000 0.825 52 L CB -0.409 41.517 42.059 -0.221 0.000 0.937 52 L HN 0.490 nan 8.230 nan 0.000 0.450 53 H N -0.908 118.143 119.070 -0.032 0.000 2.505 53 H HA 0.257 4.813 4.556 -0.000 0.000 0.289 53 H C 1.364 176.672 175.328 -0.034 0.000 1.052 53 H CA 0.451 56.479 56.048 -0.034 0.000 1.156 53 H CB 0.470 30.199 29.762 -0.056 0.000 1.507 53 H HN 0.245 nan 8.280 nan 0.000 0.548 54 G N -0.069 108.758 108.800 0.046 0.000 2.175 54 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 54 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 54 G C 0.251 175.139 174.900 -0.020 0.000 0.982 54 G CA -0.166 44.946 45.100 0.019 0.000 0.641 54 G HN 0.335 nan 8.290 nan 0.000 0.527 55 E N 0.074 120.229 120.200 -0.075 0.000 2.292 55 E HA 0.465 4.815 4.350 -0.000 0.000 0.258 55 E C 0.664 177.148 176.600 -0.193 0.000 1.115 55 E CA -0.543 55.710 56.400 -0.245 0.000 0.929 55 E CB 0.233 29.632 29.700 -0.502 0.000 1.161 55 E HN 0.418 nan 8.360 nan 0.000 0.453 56 H N -0.350 118.726 119.070 0.011 0.000 2.819 56 H HA -0.196 4.360 4.556 -0.000 0.000 0.315 56 H C 1.124 176.458 175.328 0.009 0.000 1.242 56 H CA 0.703 56.755 56.048 0.007 0.000 1.157 56 H CB -2.081 27.682 29.762 0.001 0.000 1.451 56 H HN 0.922 nan 8.280 nan 0.000 0.430 57 G N 1.534 110.382 108.800 0.080 0.000 2.702 57 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.342 57 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.342 57 G C 0.881 175.815 174.900 0.056 0.000 1.258 57 G CA 1.581 46.715 45.100 0.056 0.000 0.990 57 G HN 0.636 nan 8.290 nan 0.000 0.548 58 D N 0.978 121.409 120.400 0.052 0.000 2.342 58 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 58 D C 2.145 178.477 176.300 0.053 0.000 1.101 58 D CA 0.505 54.532 54.000 0.047 0.000 0.837 58 D CB 0.078 40.898 40.800 0.033 0.000 0.938 58 D HN 0.503 nan 8.370 nan 0.000 0.508 59 L N 0.563 121.826 121.223 0.067 0.000 1.990 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 59 L C 2.266 179.173 176.870 0.062 0.000 1.072 59 L CA 1.841 56.715 54.840 0.057 0.000 0.755 59 L CB -0.305 41.794 42.059 0.065 0.000 0.889 59 L HN 0.172 nan 8.230 nan 0.000 0.432 60 A N -0.812 122.054 122.820 0.077 0.000 2.125 60 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 60 A C 2.341 179.995 177.584 0.116 0.000 1.156 60 A CA 1.474 53.570 52.037 0.100 0.000 0.671 60 A CB -0.694 18.368 19.000 0.103 0.000 0.794 60 A HN 0.676 nan 8.150 nan 0.000 0.459 61 S N -0.873 114.878 115.700 0.084 0.000 2.474 61 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 61 S C 0.994 175.638 174.600 0.072 0.000 0.997 61 S CA 0.783 59.027 58.200 0.073 0.000 0.949 61 S CB -0.458 62.772 63.200 0.050 0.000 0.766 61 S HN 0.428 nan 8.310 nan 0.000 0.517 62 S N 0.438 116.184 115.700 0.076 0.000 2.438 62 S HA 0.458 4.928 4.470 -0.000 0.000 0.293 62 S C 0.978 175.642 174.600 0.108 0.000 1.141 62 S CA -0.775 57.472 58.200 0.079 0.000 1.080 62 S CB 1.138 64.375 63.200 0.061 0.000 0.978 62 S HN 0.177 nan 8.310 nan 0.000 0.479 63 V N 6.178 126.163 119.914 0.118 0.000 2.261 63 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 63 V C 1.594 177.701 176.094 0.021 0.000 1.047 63 V CA 1.782 64.135 62.300 0.088 0.000 1.015 63 V CB -1.063 30.789 31.823 0.048 0.000 0.642 63 V HN 0.941 nan 8.190 nan 0.000 0.446 64 Y N 0.632 120.852 120.300 -0.133 0.000 2.293 64 Y HA -0.056 4.493 4.550 -0.000 0.000 0.291 64 Y C 2.475 178.347 175.900 -0.047 0.000 1.137 64 Y CA 0.993 58.944 58.100 -0.248 0.000 1.202 64 Y CB -0.869 37.311 38.460 -0.467 0.000 0.990 64 Y HN 0.182 nan 8.280 nan 0.000 0.537 65 A N -0.308 122.585 122.820 0.122 0.000 1.873 65 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 65 A C 2.212 179.822 177.584 0.044 0.000 1.186 65 A CA 1.675 53.762 52.037 0.083 0.000 0.616 65 A CB -0.577 18.453 19.000 0.051 0.000 0.823 65 A HN 0.234 nan 8.150 nan 0.000 0.442 66 M N -0.152 119.475 119.600 0.046 0.000 2.108 66 M HA -0.138 4.341 4.480 -0.000 0.000 0.261 66 M C 2.505 178.829 176.300 0.040 0.000 1.066 66 M CA 1.637 56.930 55.300 -0.011 0.000 1.107 66 M CB -1.635 31.054 32.600 0.149 0.000 1.356 66 M HN 0.491 nan 8.290 nan 0.000 0.406 67 A N -0.435 122.490 122.820 0.174 0.000 1.902 67 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 67 A C 2.319 180.068 177.584 0.276 0.000 1.181 67 A CA 2.320 54.524 52.037 0.279 0.000 0.623 67 A CB -1.160 17.965 19.000 0.209 0.000 0.818 67 A HN 0.502 nan 8.150 nan 0.000 0.443 68 T N 0.429 115.141 114.554 0.263 0.000 2.788 68 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 68 T C 1.775 176.511 174.700 0.059 0.000 1.044 68 T CA 1.358 63.589 62.100 0.217 0.000 1.139 68 T CB -0.341 68.668 68.868 0.234 0.000 0.867 68 T HN 0.374 nan 8.240 nan 0.000 0.454 69 L N -0.419 120.774 121.223 -0.049 0.000 2.056 69 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 69 L C 2.260 179.037 176.870 -0.155 0.000 1.078 69 L CA 1.482 56.222 54.840 -0.167 0.000 0.749 69 L CB -0.578 41.280 42.059 -0.334 0.000 0.901 69 L HN 0.273 nan 8.230 nan 0.000 0.433 70 F N -0.184 119.773 119.950 0.010 0.000 2.186 70 F HA -0.190 4.336 4.527 -0.000 0.000 0.299 70 F C 2.607 178.366 175.800 -0.068 0.000 1.090 70 F CA 0.744 58.729 58.000 -0.025 0.000 1.307 70 F CB -0.365 38.617 39.000 -0.030 0.000 1.019 70 F HN 0.041 nan 8.300 nan 0.000 0.489 71 A N 0.213 123.095 122.820 0.102 0.000 1.898 71 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 71 A C 2.122 179.682 177.584 -0.039 0.000 1.181 71 A CA 1.102 53.121 52.037 -0.028 0.000 0.620 71 A CB -0.950 18.012 19.000 -0.063 0.000 0.819 71 A HN 0.380 nan 8.150 nan 0.000 0.442 72 L N -0.404 120.814 121.223 -0.009 0.000 2.201 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 72 L C 2.318 179.196 176.870 0.013 0.000 1.105 72 L CA 1.506 56.342 54.840 -0.007 0.000 0.775 72 L CB -0.444 41.612 42.059 -0.006 0.000 0.913 72 L HN 0.485 nan 8.230 nan 0.000 0.440 73 D N 0.282 120.702 120.400 0.033 0.000 2.117 73 D HA -0.182 4.457 4.640 -0.000 0.000 0.198 73 D C 2.300 178.659 176.300 0.098 0.000 0.982 73 D CA 1.370 55.421 54.000 0.085 0.000 0.828 73 D CB 0.119 41.000 40.800 0.134 0.000 0.967 73 D HN 0.053 nan 8.370 nan 0.000 0.464 74 R N -0.180 120.305 120.500 -0.025 0.000 2.092 74 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 74 R C 2.360 178.644 176.300 -0.027 0.000 1.119 74 R CA 1.041 57.037 56.100 -0.174 0.000 0.970 74 R CB -0.302 29.735 30.300 -0.438 0.000 0.864 74 R HN 0.214 nan 8.270 nan 0.000 0.440 75 A N 0.541 123.348 122.820 -0.021 0.000 1.940 75 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 75 A C 2.259 179.877 177.584 0.056 0.000 1.176 75 A CA 1.791 53.834 52.037 0.009 0.000 0.631 75 A CB -0.996 18.000 19.000 -0.008 0.000 0.814 75 A HN 0.478 nan 8.150 nan 0.000 0.446 76 G N -1.388 107.454 108.800 0.071 0.000 2.559 76 G HA2 0.181 4.141 3.960 -0.000 0.000 0.216 76 G HA3 0.181 4.141 3.960 -0.000 0.000 0.216 76 G C 1.111 176.090 174.900 0.133 0.000 1.126 76 G CA 0.991 46.143 45.100 0.088 0.000 0.778 76 G HN 0.866 nan 8.290 nan 0.000 0.543 77 A N -0.382 122.547 122.820 0.181 0.000 2.430 77 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 77 A C 2.083 179.795 177.584 0.213 0.000 1.254 77 A CA 0.204 52.386 52.037 0.241 0.000 0.914 77 A CB 0.242 19.510 19.000 0.446 0.000 0.998 77 A HN 0.103 nan 8.150 nan 0.000 0.515 78 V N -0.111 119.902 119.914 0.166 0.000 2.287 78 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 78 V C 2.515 178.690 176.094 0.135 0.000 1.053 78 V CA 2.344 64.730 62.300 0.142 0.000 1.027 78 V CB -0.876 31.013 31.823 0.110 0.000 0.646 78 V HN 0.832 nan 8.190 nan 0.000 0.447 79 H N 0.006 119.116 119.070 0.066 0.000 2.421 79 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 79 H C 2.278 177.638 175.328 0.053 0.000 1.087 79 H CA 2.022 58.101 56.048 0.051 0.000 1.330 79 H CB 0.046 29.833 29.762 0.041 0.000 1.388 79 H HN 0.438 nan 8.280 nan 0.000 0.526 80 T N 1.094 115.714 114.554 0.110 0.000 2.777 80 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 80 T C 2.326 177.026 174.700 0.000 0.000 1.040 80 T CA 1.157 63.287 62.100 0.051 0.000 1.141 80 T CB -0.067 68.855 68.868 0.091 0.000 0.868 80 T HN 0.283 nan 8.240 nan 0.000 0.444 81 I N 1.013 121.612 120.570 0.049 0.000 2.252 81 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 81 I C 2.765 178.872 176.117 -0.016 0.000 1.102 81 I CA 1.296 62.616 61.300 0.033 0.000 1.385 81 I CB -0.401 37.658 38.000 0.099 0.000 1.064 81 I HN 0.273 nan 8.210 nan 0.000 0.414 82 Q N 0.480 120.259 119.800 -0.036 0.000 2.167 82 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 82 Q C 2.345 178.287 176.000 -0.098 0.000 0.970 82 Q CA 1.465 57.230 55.803 -0.063 0.000 0.855 82 Q CB -0.319 28.378 28.738 -0.068 0.000 0.911 82 Q HN 0.646 nan 8.270 nan 0.000 0.438 83 G N 0.842 109.548 108.800 -0.157 0.000 2.402 83 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 83 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 83 G C 1.401 176.295 174.900 -0.010 0.000 1.162 83 G CA 0.358 45.384 45.100 -0.124 0.000 0.777 83 G HN 0.161 nan 8.290 nan 0.000 0.539 84 L N 0.158 121.378 121.223 -0.005 0.000 2.046 84 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 84 L C 2.967 179.888 176.870 0.085 0.000 1.077 84 L CA 0.762 55.628 54.840 0.044 0.000 0.747 84 L CB -0.637 41.366 42.059 -0.094 0.000 0.896 84 L HN 0.226 nan 8.230 nan 0.000 0.432 85 C N -0.328 118.979 119.300 0.011 0.000 2.419 85 C HA -0.111 4.349 4.460 -0.000 0.000 0.281 85 C C 2.903 177.899 174.990 0.011 0.000 1.336 85 C CA 0.660 59.679 59.018 0.002 0.000 1.770 85 C CB -1.087 26.638 27.740 -0.025 0.000 1.929 85 C HN 0.408 nan 8.230 nan 0.000 0.509 86 R N -0.148 120.358 120.500 0.011 0.000 2.140 86 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 86 R C 2.395 178.695 176.300 -0.000 0.000 1.059 86 R CA 1.241 57.339 56.100 -0.004 0.000 1.000 86 R CB -0.389 29.899 30.300 -0.020 0.000 0.910 86 R HN 0.577 nan 8.270 nan 0.000 0.455 87 G N -0.506 108.324 108.800 0.050 0.000 2.595 87 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.213 87 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.213 87 G C -0.047 174.748 174.900 -0.176 0.000 1.141 87 G CA 0.216 45.298 45.100 -0.030 0.000 0.806 87 G HN 0.067 nan 8.290 nan 0.000 0.530 88 Y N 0.244 120.510 120.300 -0.056 0.000 2.485 88 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 88 Y C 0.674 176.524 175.900 -0.083 0.000 0.998 88 Y CA -1.469 56.592 58.100 -0.064 0.000 1.059 88 Y CB 1.722 40.141 38.460 -0.068 0.000 1.234 88 Y HN -0.100 nan 8.280 nan 0.000 0.461 89 D N 0.711 121.140 120.400 0.049 0.000 2.144 89 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 89 D C -0.202 176.040 176.300 -0.095 0.000 0.978 89 D CA 1.465 55.444 54.000 -0.034 0.000 0.833 89 D CB 0.323 41.090 40.800 -0.056 0.000 0.961 89 D HN 0.129 nan 8.370 nan 0.000 0.470 90 V N 1.140 120.986 119.914 -0.113 0.000 2.577 90 V HA 0.315 4.434 4.120 -0.000 0.000 0.303 90 V C -0.216 175.786 176.094 -0.153 0.000 1.042 90 V CA -0.831 61.326 62.300 -0.240 0.000 0.872 90 V CB 2.813 34.290 31.823 -0.578 0.000 0.998 90 V HN -0.277 nan 8.190 nan 0.000 0.423 91 V N 6.047 125.872 119.914 -0.148 0.000 2.378 91 V HA 0.524 4.644 4.120 -0.000 0.000 0.288 91 V C -0.307 175.707 176.094 -0.134 0.000 1.016 91 V CA -0.321 61.889 62.300 -0.150 0.000 0.840 91 V CB 1.675 33.419 31.823 -0.131 0.000 0.994 91 V HN 0.713 nan 8.190 nan 0.000 0.431 92 I N 6.091 126.591 120.570 -0.118 0.000 2.339 92 I HA 0.434 4.603 4.170 -0.000 0.000 0.290 92 I C -0.525 175.543 176.117 -0.082 0.000 0.994 92 I CA -0.395 60.861 61.300 -0.073 0.000 1.191 92 I CB 1.445 39.433 38.000 -0.020 0.000 1.343 92 I HN 0.333 nan 8.210 nan 0.000 0.458 93 L N 5.493 126.669 121.223 -0.079 0.000 2.265 93 L HA 0.326 4.665 4.340 -0.000 0.000 0.289 93 L C -0.133 176.761 176.870 0.041 0.000 1.033 93 L CA -0.571 54.249 54.840 -0.033 0.000 0.814 93 L CB 1.172 43.173 42.059 -0.096 0.000 1.203 93 L HN 0.532 nan 8.230 nan 0.000 0.423 94 D N 6.254 126.677 120.400 0.039 0.000 2.402 94 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 94 D C -0.052 176.337 176.300 0.148 0.000 1.226 94 D CA 0.122 54.159 54.000 0.061 0.000 0.918 94 D CB 0.189 40.998 40.800 0.014 0.000 1.043 94 D HN 0.404 nan 8.370 nan 0.000 0.506 95 R N 1.570 122.183 120.500 0.189 0.000 1.108 95 R HA -0.224 4.116 4.340 -0.000 0.000 0.425 95 R C -1.565 174.983 176.300 0.412 0.000 1.347 95 R CA 0.158 56.414 56.100 0.260 0.000 1.080 95 R CB -0.963 29.461 30.300 0.205 0.000 3.248 95 R HN 0.556 nan 8.270 nan 0.000 0.507 96 Y N 1.357 121.757 120.300 0.166 0.000 3.246 96 Y HA 0.381 4.931 4.550 -0.000 0.000 0.281 96 Y C 1.212 177.152 175.900 0.066 0.000 1.948 96 Y CA -0.127 58.027 58.100 0.090 0.000 1.035 96 Y CB 0.302 38.837 38.460 0.125 0.000 1.620 96 Y HN 0.143 nan 8.280 nan 0.000 0.500 97 V N 1.298 120.979 119.914 -0.388 0.000 2.453 97 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 97 V C 2.189 178.338 176.094 0.092 0.000 1.068 97 V CA 2.458 64.585 62.300 -0.288 0.000 1.070 97 V CB -1.682 29.824 31.823 -0.529 0.000 0.664 97 V HN 0.732 nan 8.190 nan 0.000 0.461 98 A N -0.447 122.567 122.820 0.323 0.000 2.019 98 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 98 A C 2.455 180.089 177.584 0.084 0.000 1.164 98 A CA 1.909 54.076 52.037 0.217 0.000 0.644 98 A CB -0.556 18.825 19.000 0.634 0.000 0.805 98 A HN 0.512 nan 8.150 nan 0.000 0.449 99 S N 0.289 116.116 115.700 0.212 0.000 2.399 99 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 99 S C 1.963 176.608 174.600 0.074 0.000 1.022 99 S CA 1.378 59.708 58.200 0.218 0.000 0.983 99 S CB -0.371 62.949 63.200 0.200 0.000 0.803 99 S HN 0.701 nan 8.310 nan 0.000 0.480 100 N N 1.546 120.238 118.700 -0.014 0.000 2.171 100 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 100 N C 1.711 177.192 175.510 -0.049 0.000 1.021 100 N CA 1.236 54.286 53.050 -0.000 0.000 0.854 100 N CB -0.481 38.014 38.487 0.012 0.000 0.994 100 N HN 0.348 nan 8.380 nan 0.000 0.426 101 A N 0.452 123.160 122.820 -0.187 0.000 1.873 101 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 101 A C 2.312 179.676 177.584 -0.368 0.000 1.186 101 A CA 1.925 53.766 52.037 -0.327 0.000 0.616 101 A CB -1.052 17.470 19.000 -0.797 0.000 0.823 101 A HN 0.345 nan 8.150 nan 0.000 0.442 102 A N -1.324 121.212 122.820 -0.474 0.000 1.858 102 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 102 A C 2.116 179.411 177.584 -0.483 0.000 1.190 102 A CA 1.619 53.269 52.037 -0.646 0.000 0.617 102 A CB -0.878 17.319 19.000 -1.338 0.000 0.827 102 A HN 0.569 nan 8.150 nan 0.000 0.443 103 Y N 0.658 120.761 120.300 -0.328 0.000 2.242 103 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 103 Y C 3.059 178.852 175.900 -0.179 0.000 1.137 103 Y CA 1.534 59.510 58.100 -0.206 0.000 1.181 103 Y CB -0.280 38.147 38.460 -0.056 0.000 0.989 103 Y HN 0.276 nan 8.280 nan 0.000 0.527 104 S N -0.203 115.493 115.700 -0.007 0.000 2.355 104 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 104 S C 2.360 176.880 174.600 -0.133 0.000 1.031 104 S CA 1.028 59.181 58.200 -0.079 0.000 0.993 104 S CB -0.718 62.400 63.200 -0.138 0.000 0.859 104 S HN 0.509 nan 8.310 nan 0.000 0.453 105 A N 1.765 124.487 122.820 -0.163 0.000 1.877 105 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 105 A C 2.377 179.862 177.584 -0.165 0.000 1.186 105 A CA 1.809 53.755 52.037 -0.151 0.000 0.620 105 A CB -1.202 17.688 19.000 -0.183 0.000 0.822 105 A HN 0.517 nan 8.150 nan 0.000 0.443 106 A N -0.293 122.384 122.820 -0.238 0.000 1.908 106 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 106 A C 2.240 179.670 177.584 -0.256 0.000 1.181 106 A CA 1.601 53.465 52.037 -0.287 0.000 0.627 106 A CB -0.490 18.288 19.000 -0.370 0.000 0.818 106 A HN 0.556 nan 8.150 nan 0.000 0.445 107 R N -0.845 119.548 120.500 -0.179 0.000 2.115 107 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 107 R C 1.376 177.704 176.300 0.046 0.000 1.111 107 R CA 1.197 57.234 56.100 -0.105 0.000 0.976 107 R CB -0.333 29.908 30.300 -0.100 0.000 0.870 107 R HN 0.502 nan 8.270 nan 0.000 0.445 108 L N -0.649 120.596 121.223 0.037 0.000 2.592 108 L HA 0.112 4.452 4.340 -0.000 0.000 0.227 108 L C -0.296 176.696 176.870 0.202 0.000 1.127 108 L CA -0.001 54.905 54.840 0.109 0.000 0.884 108 L CB -0.167 41.922 42.059 0.050 0.000 1.065 108 L HN 0.275 nan 8.230 nan 0.000 0.457 109 H N -0.707 118.321 119.070 -0.071 0.000 2.862 109 H HA -0.169 4.387 4.556 -0.000 0.000 0.290 109 H C 0.207 175.500 175.328 -0.059 0.000 1.211 109 H CA 0.473 56.481 56.048 -0.066 0.000 1.140 109 H CB -1.805 27.927 29.762 -0.051 0.000 1.341 109 H HN 0.492 nan 8.280 nan 0.000 0.392 110 E N 0.047 120.251 120.200 0.007 0.000 2.254 110 E HA 0.432 4.781 4.350 -0.000 0.000 0.258 110 E C 0.541 177.106 176.600 -0.059 0.000 1.033 110 E CA -0.859 55.534 56.400 -0.011 0.000 0.893 110 E CB 0.949 30.645 29.700 -0.007 0.000 1.204 110 E HN 0.459 nan 8.360 nan 0.000 0.425 111 N N -1.093 117.577 118.700 -0.049 0.000 2.531 111 N HA 0.341 5.081 4.740 -0.000 0.000 0.290 111 N C 0.092 175.553 175.510 -0.082 0.000 1.257 111 N CA -0.435 52.570 53.050 -0.075 0.000 0.863 111 N CB 0.659 39.115 38.487 -0.051 0.000 1.320 111 N HN 0.410 nan 8.380 nan 0.000 0.538 112 A N -0.768 121.986 122.820 -0.110 0.000 2.139 112 A HA 0.023 4.343 4.320 -0.000 0.000 0.221 112 A C 1.680 179.256 177.584 -0.014 0.000 1.159 112 A CA 1.764 53.727 52.037 -0.123 0.000 0.662 112 A CB -1.302 17.610 19.000 -0.147 0.000 0.796 112 A HN 0.847 nan 8.150 nan 0.000 0.463 113 A N -0.826 122.001 122.820 0.012 0.000 2.308 113 A HA 0.515 4.835 4.320 -0.000 0.000 0.217 113 A C 1.314 178.939 177.584 0.068 0.000 1.216 113 A CA 0.611 52.685 52.037 0.062 0.000 0.864 113 A CB -0.576 18.452 19.000 0.046 0.000 0.902 113 A HN 0.644 nan 8.150 nan 0.000 0.499 114 G N -0.742 108.086 108.800 0.047 0.000 2.588 114 G HA2 0.344 4.303 3.960 -0.000 0.000 0.278 114 G HA3 0.344 4.303 3.960 -0.000 0.000 0.278 114 G C 0.750 175.711 174.900 0.100 0.000 1.307 114 G CA -0.413 44.722 45.100 0.058 0.000 1.016 114 G HN 0.081 nan 8.290 nan 0.000 0.503 115 K N -0.043 120.421 120.400 0.107 0.000 2.002 115 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 115 K C 2.855 179.591 176.600 0.226 0.000 1.048 115 K CA 1.513 57.896 56.287 0.160 0.000 0.930 115 K CB -1.022 31.561 32.500 0.138 0.000 0.714 115 K HN 0.424 nan 8.250 nan 0.000 0.438 116 A N 1.686 124.601 122.820 0.158 0.000 1.883 116 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 116 A C 2.463 180.158 177.584 0.184 0.000 1.186 116 A CA 2.477 54.571 52.037 0.094 0.000 0.624 116 A CB -0.744 18.191 19.000 -0.108 0.000 0.822 116 A HN 0.349 nan 8.150 nan 0.000 0.444 117 A N -0.503 122.387 122.820 0.117 0.000 1.969 117 A HA 0.213 4.532 4.320 -0.000 0.000 0.218 117 A C 2.445 180.289 177.584 0.434 0.000 1.169 117 A CA 1.944 54.062 52.037 0.136 0.000 0.635 117 A CB -0.830 18.139 19.000 -0.051 0.000 0.810 117 A HN 1.045 nan 8.150 nan 0.000 0.445 118 A N -1.653 121.384 122.820 0.362 0.000 1.929 118 A HA -0.077 4.242 4.320 -0.000 0.000 0.216 118 A C 1.946 179.716 177.584 0.310 0.000 1.176 118 A CA 1.339 53.578 52.037 0.337 0.000 0.628 118 A CB -0.803 18.345 19.000 0.247 0.000 0.816 118 A HN 0.833 nan 8.150 nan 0.000 0.444 119 W N 0.650 122.038 121.300 0.146 0.000 2.355 119 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 119 W C 1.896 178.463 176.519 0.080 0.000 1.206 119 W CA 2.178 59.599 57.345 0.127 0.000 1.284 119 W CB -0.337 29.238 29.460 0.192 0.000 1.145 119 W HN 0.090 nan 8.180 nan 0.000 0.502 120 V N 0.788 120.843 119.914 0.235 0.000 2.392 120 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 120 V C 2.354 178.332 176.094 -0.193 0.000 1.059 120 V CA 2.487 64.774 62.300 -0.021 0.000 1.051 120 V CB -1.081 30.850 31.823 0.179 0.000 0.658 120 V HN 0.385 nan 8.190 nan 0.000 0.455 121 Q N -0.332 119.464 119.800 -0.007 0.000 2.079 121 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 121 Q C 2.472 178.373 176.000 -0.166 0.000 0.974 121 Q CA 1.510 57.204 55.803 -0.183 0.000 0.840 121 Q CB -0.046 28.654 28.738 -0.065 0.000 0.898 121 Q HN 0.538 nan 8.270 nan 0.000 0.430 122 R N -0.155 120.261 120.500 -0.140 0.000 2.092 122 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 122 R C 2.095 178.244 176.300 -0.251 0.000 1.119 122 R CA 1.003 57.016 56.100 -0.146 0.000 0.970 122 R CB -0.088 30.143 30.300 -0.115 0.000 0.864 122 R HN 0.342 nan 8.270 nan 0.000 0.440 123 I N 1.065 121.363 120.570 -0.453 0.000 2.260 123 I HA -0.142 4.028 4.170 -0.000 0.000 0.237 123 I C 2.281 178.185 176.117 -0.355 0.000 1.075 123 I CA 1.303 62.307 61.300 -0.494 0.000 1.376 123 I CB -1.246 36.227 38.000 -0.880 0.000 1.107 123 I HN 0.139 nan 8.210 nan 0.000 0.420 124 E N 0.620 120.559 120.200 -0.434 0.000 2.051 124 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 124 E C 2.383 178.843 176.600 -0.233 0.000 0.991 124 E CA 1.402 57.562 56.400 -0.400 0.000 0.799 124 E CB -0.312 29.030 29.700 -0.596 0.000 0.748 124 E HN 0.437 nan 8.360 nan 0.000 0.449 125 F N 0.918 120.765 119.950 -0.173 0.000 2.098 125 F HA -0.094 4.433 4.527 -0.000 0.000 0.294 125 F C 2.656 178.388 175.800 -0.115 0.000 1.107 125 F CA 0.519 58.431 58.000 -0.146 0.000 1.234 125 F CB -0.126 38.771 39.000 -0.172 0.000 1.002 125 F HN 0.037 nan 8.300 nan 0.000 0.472 126 A N 0.472 123.336 122.820 0.073 0.000 1.850 126 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 126 A C 2.131 179.703 177.584 -0.019 0.000 1.208 126 A CA 0.686 52.731 52.037 0.014 0.000 0.609 126 A CB -0.571 18.425 19.000 -0.006 0.000 0.860 126 A HN 0.183 nan 8.150 nan 0.000 0.448 127 R N -0.435 120.030 120.500 -0.058 0.000 2.075 127 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 127 R C 1.772 178.042 176.300 -0.050 0.000 1.126 127 R CA 1.331 57.394 56.100 -0.061 0.000 0.963 127 R CB -0.374 29.870 30.300 -0.094 0.000 0.858 127 R HN 0.440 nan 8.270 nan 0.000 0.435 128 L N -0.867 120.316 121.223 -0.066 0.000 2.477 128 L HA 0.201 4.540 4.340 -0.000 0.000 0.220 128 L C 1.085 177.950 176.870 -0.008 0.000 1.106 128 L CA 0.440 55.252 54.840 -0.047 0.000 0.851 128 L CB 0.183 42.191 42.059 -0.084 0.000 0.994 128 L HN 0.485 nan 8.230 nan 0.000 0.462 129 G N 0.994 109.801 108.800 0.012 0.000 2.147 129 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 129 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 129 G C 0.143 175.090 174.900 0.079 0.000 1.005 129 G CA -0.269 44.856 45.100 0.042 0.000 0.713 129 G HN 0.200 nan 8.290 nan 0.000 0.515 130 L N 1.250 122.539 121.223 0.109 0.000 2.410 130 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 130 L C -1.530 175.495 176.870 0.258 0.000 1.144 130 L CA -1.739 53.209 54.840 0.180 0.000 0.863 130 L CB 0.644 42.751 42.059 0.078 0.000 1.140 130 L HN -0.062 nan 8.230 nan 0.000 0.463 131 P HA 0.023 nan 4.420 nan 0.000 0.265 131 P C -0.980 176.363 177.300 0.072 0.000 1.193 131 P CA -0.065 63.090 63.100 0.091 0.000 0.765 131 P CB 0.386 32.126 31.700 0.066 0.000 0.823 132 K N 5.060 125.314 120.400 -0.244 0.000 2.339 132 K HA 0.210 4.530 4.320 -0.000 0.000 0.286 132 K C -1.857 174.633 176.600 -0.182 0.000 1.050 132 K CA -1.477 54.516 56.287 -0.490 0.000 0.956 132 K CB -0.116 31.941 32.500 -0.738 0.000 0.990 132 K HN 0.436 nan 8.250 nan 0.000 0.475 133 P HA -0.020 nan 4.420 nan 0.000 0.271 133 P C -0.453 176.763 177.300 -0.140 0.000 1.218 133 P CA -0.084 62.983 63.100 -0.056 0.000 0.780 133 P CB 0.852 32.568 31.700 0.026 0.000 0.901 134 D N 0.900 121.217 120.400 -0.139 0.000 2.183 134 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 134 D C 0.039 176.096 176.300 -0.406 0.000 0.969 134 D CA 1.627 55.465 54.000 -0.269 0.000 0.842 134 D CB 0.151 40.830 40.800 -0.201 0.000 0.957 134 D HN 0.475 nan 8.370 nan 0.000 0.484 135 W N 0.464 121.703 121.300 -0.102 0.000 3.138 135 W HA 0.360 5.020 4.660 -0.000 0.000 0.331 135 W C -0.597 175.794 176.519 -0.214 0.000 1.166 135 W CA -0.777 56.498 57.345 -0.116 0.000 1.212 135 W CB 1.495 30.928 29.460 -0.045 0.000 1.399 135 W HN -0.411 nan 8.180 nan 0.000 0.514 136 Q N 2.152 121.890 119.800 -0.102 0.000 2.327 136 Q HA 0.491 4.830 4.340 -0.000 0.000 0.270 136 Q C -1.008 174.841 176.000 -0.252 0.000 1.022 136 Q CA -0.846 54.664 55.803 -0.489 0.000 0.773 136 Q CB 2.601 30.459 28.738 -1.467 0.000 1.251 136 Q HN 0.211 nan 8.270 nan 0.000 0.457 137 V N 3.938 123.810 119.914 -0.070 0.000 2.333 137 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 137 V C -0.478 175.680 176.094 0.107 0.000 1.028 137 V CA -0.682 61.652 62.300 0.057 0.000 0.851 137 V CB 1.004 32.831 31.823 0.007 0.000 1.000 137 V HN 0.565 nan 8.190 nan 0.000 0.456 138 L N 6.812 128.191 121.223 0.261 0.000 2.260 138 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 138 L C -0.313 176.589 176.870 0.054 0.000 1.057 138 L CA -0.202 54.756 54.840 0.198 0.000 0.811 138 L CB 1.058 43.304 42.059 0.312 0.000 1.184 138 L HN 0.601 nan 8.230 nan 0.000 0.429 139 L N 6.346 127.557 121.223 -0.021 0.000 2.389 139 L HA 0.519 4.859 4.340 -0.000 0.000 0.265 139 L C 0.352 177.199 176.870 -0.040 0.000 1.167 139 L CA -0.139 54.688 54.840 -0.022 0.000 1.045 139 L CB -0.214 41.831 42.059 -0.023 0.000 1.351 139 L HN 0.788 nan 8.230 nan 0.000 0.419 140 A N 3.871 126.678 122.820 -0.022 0.000 2.492 140 A HA 0.488 4.808 4.320 -0.000 0.000 0.254 140 A C -0.374 177.203 177.584 -0.013 0.000 1.091 140 A CA 0.070 52.093 52.037 -0.022 0.000 0.768 140 A CB 0.468 19.463 19.000 -0.008 0.000 1.028 140 A HN 0.657 nan 8.150 nan 0.000 0.498 141 V N 3.545 123.453 119.914 -0.010 0.000 2.808 141 V HA 0.597 4.716 4.120 -0.000 0.000 0.308 141 V C 0.307 176.400 176.094 -0.002 0.000 1.099 141 V CA 0.027 62.325 62.300 -0.003 0.000 0.920 141 V CB 2.184 34.009 31.823 0.003 0.000 1.014 141 V HN 1.441 nan 8.190 nan 0.000 0.425 142 S N 5.463 121.161 115.700 -0.004 0.000 2.584 142 S HA 0.497 4.966 4.470 -0.000 0.000 0.270 142 S C 1.468 176.065 174.600 -0.005 0.000 1.346 142 S CA 0.256 58.452 58.200 -0.007 0.000 1.018 142 S CB 1.531 64.727 63.200 -0.007 0.000 0.899 142 S HN 1.835 nan 8.310 nan 0.000 0.542 143 A N 1.863 124.677 122.820 -0.010 0.000 1.908 143 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 143 A C 2.426 180.008 177.584 -0.003 0.000 1.181 143 A CA 2.172 54.203 52.037 -0.010 0.000 0.627 143 A CB -2.025 16.963 19.000 -0.019 0.000 0.818 143 A HN 1.234 nan 8.150 nan 0.000 0.445 144 E N -0.672 119.525 120.200 -0.004 0.000 2.077 144 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 144 E C 1.966 178.568 176.600 0.002 0.000 0.989 144 E CA 1.588 57.987 56.400 -0.001 0.000 0.800 144 E CB -0.800 28.898 29.700 -0.003 0.000 0.746 144 E HN 0.530 nan 8.360 nan 0.000 0.452 145 L N -0.043 121.182 121.223 0.002 0.000 2.109 145 L HA 0.243 4.582 4.340 -0.000 0.000 0.207 145 L C 2.733 179.609 176.870 0.010 0.000 1.086 145 L CA 1.837 56.680 54.840 0.005 0.000 0.760 145 L CB -0.423 41.638 42.059 0.003 0.000 0.910 145 L HN 0.366 nan 8.230 nan 0.000 0.437 146 A N -0.807 122.020 122.820 0.012 0.000 1.872 146 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 146 A C 2.320 179.917 177.584 0.022 0.000 1.187 146 A CA 1.278 53.327 52.037 0.020 0.000 0.614 146 A CB -1.479 17.535 19.000 0.024 0.000 0.826 146 A HN 0.456 nan 8.150 nan 0.000 0.442 147 G N -1.003 107.806 108.800 0.016 0.000 2.462 147 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 147 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 147 G C 1.409 176.319 174.900 0.015 0.000 1.121 147 G CA 1.794 46.904 45.100 0.016 0.000 0.758 147 G HN 0.725 nan 8.290 nan 0.000 0.559 148 E N 0.875 121.083 120.200 0.013 0.000 2.107 148 E HA 0.034 4.384 4.350 -0.000 0.000 0.191 148 E C 1.702 178.311 176.600 0.015 0.000 0.982 148 E CA 1.174 57.581 56.400 0.012 0.000 0.809 148 E CB -0.317 29.388 29.700 0.009 0.000 0.756 148 E HN 0.776 nan 8.360 nan 0.000 0.459 164 N N -0.972 117.708 118.700 -0.033 0.000 2.149 164 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 164 N C 1.497 177.171 175.510 0.274 0.000 1.019 164 N CA 1.920 55.051 53.050 0.134 0.000 0.857 164 N CB -1.035 37.573 38.487 0.203 0.000 0.997 164 N HN 0.425 nan 8.380 nan 0.000 0.426 165 Y N 0.485 120.789 120.300 0.007 0.000 2.114 165 Y HA 0.076 4.626 4.550 -0.000 0.000 0.284 165 Y C 3.259 179.198 175.900 0.065 0.000 1.119 165 Y CA 1.293 59.431 58.100 0.063 0.000 1.108 165 Y CB -0.888 37.621 38.460 0.082 0.000 0.995 165 Y HN 0.559 nan 8.280 nan 0.000 0.491 166 E N 0.882 121.214 120.200 0.219 0.000 2.114 166 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 166 E C 2.300 178.955 176.600 0.092 0.000 1.008 166 E CA 2.530 59.012 56.400 0.137 0.000 0.810 166 E CB -1.226 28.525 29.700 0.085 0.000 0.739 166 E HN 0.495 nan 8.360 nan 0.000 0.456 167 R N 0.900 121.444 120.500 0.073 0.000 2.237 167 R HA -0.006 4.334 4.340 -0.000 0.000 0.219 167 R C 1.440 177.765 176.300 0.042 0.000 1.080 167 R CA 1.164 57.293 56.100 0.048 0.000 0.995 167 R CB -0.676 29.646 30.300 0.036 0.000 0.875 167 R HN 0.479 nan 8.270 nan 0.000 0.462 168 D N -0.008 120.421 120.400 0.049 0.000 2.468 168 D HA 0.444 5.084 4.640 -0.000 0.000 0.218 168 D C 1.050 177.354 176.300 0.005 0.000 1.155 168 D CA 0.414 54.425 54.000 0.018 0.000 0.924 168 D CB 1.126 41.923 40.800 -0.004 0.000 1.029 168 D HN 0.261 nan 8.370 nan 0.000 0.515 169 A N 4.104 126.926 122.820 0.003 0.000 1.933 169 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 169 A C 1.876 179.441 177.584 -0.031 0.000 1.175 169 A CA 1.175 53.209 52.037 -0.005 0.000 0.628 169 A CB -0.178 18.822 19.000 -0.001 0.000 0.814 169 A HN 0.620 nan 8.150 nan 0.000 0.444 170 E N -0.484 119.693 120.200 -0.038 0.000 2.077 170 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 170 E C 2.373 178.903 176.600 -0.116 0.000 0.989 170 E CA 1.423 57.784 56.400 -0.065 0.000 0.800 170 E CB -0.584 29.088 29.700 -0.046 0.000 0.746 170 E HN 0.583 nan 8.360 nan 0.000 0.452 171 L N 1.051 122.204 121.223 -0.116 0.000 2.027 171 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 171 L C 2.441 179.202 176.870 -0.183 0.000 1.074 171 L CA 1.894 56.628 54.840 -0.177 0.000 0.745 171 L CB -1.365 40.588 42.059 -0.176 0.000 0.898 171 L HN 0.067 nan 8.230 nan 0.000 0.433 172 Q N -0.746 118.995 119.800 -0.099 0.000 2.096 172 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 172 Q C 2.154 178.089 176.000 -0.108 0.000 0.982 172 Q CA 2.115 57.871 55.803 -0.079 0.000 0.850 172 Q CB -0.328 28.414 28.738 0.006 0.000 0.901 172 Q HN 0.940 nan 8.270 nan 0.000 0.422 173 Q N 0.622 120.366 119.800 -0.094 0.000 2.020 173 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 173 Q C 2.086 178.007 176.000 -0.132 0.000 0.982 173 Q CA 1.295 57.044 55.803 -0.090 0.000 0.838 173 Q CB 0.055 28.749 28.738 -0.073 0.000 0.899 173 Q HN 0.247 nan 8.270 nan 0.000 0.423 174 R N -0.534 119.859 120.500 -0.180 0.000 2.120 174 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 174 R C 2.278 178.418 176.300 -0.267 0.000 1.123 174 R CA 1.627 57.593 56.100 -0.224 0.000 0.975 174 R CB -0.300 29.822 30.300 -0.296 0.000 0.866 174 R HN 0.338 nan 8.270 nan 0.000 0.446 175 T N -0.110 114.246 114.554 -0.329 0.000 2.777 175 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 175 T C 1.917 176.443 174.700 -0.289 0.000 1.040 175 T CA 1.455 63.264 62.100 -0.485 0.000 1.141 175 T CB -0.406 67.985 68.868 -0.794 0.000 0.868 175 T HN 0.519 nan 8.240 nan 0.000 0.444 176 G N 1.097 109.823 108.800 -0.123 0.000 2.422 176 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 176 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 176 G C 1.807 176.698 174.900 -0.016 0.000 1.146 176 G CA 0.912 46.025 45.100 0.022 0.000 0.769 176 G HN 0.577 nan 8.290 nan 0.000 0.547 177 A N 0.104 122.870 122.820 -0.091 0.000 1.898 177 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 177 A C 2.588 180.096 177.584 -0.128 0.000 1.181 177 A CA 1.762 53.740 52.037 -0.098 0.000 0.620 177 A CB -0.560 18.374 19.000 -0.110 0.000 0.819 177 A HN 0.253 nan 8.150 nan 0.000 0.442 178 V N -1.529 118.268 119.914 -0.194 0.000 2.427 178 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 178 V C 2.281 178.233 176.094 -0.237 0.000 1.051 178 V CA 1.775 63.927 62.300 -0.247 0.000 1.048 178 V CB -1.073 30.544 31.823 -0.343 0.000 0.666 178 V HN 0.679 nan 8.190 nan 0.000 0.456 179 Y N 0.497 120.653 120.300 -0.239 0.000 2.128 179 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 179 Y C 2.613 178.319 175.900 -0.323 0.000 1.154 179 Y CA 1.291 59.242 58.100 -0.249 0.000 1.149 179 Y CB -0.390 37.995 38.460 -0.124 0.000 0.976 179 Y HN 0.237 nan 8.280 nan 0.000 0.505 180 A N 0.172 122.964 122.820 -0.047 0.000 1.948 180 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 180 A C 1.931 179.411 177.584 -0.174 0.000 1.177 180 A CA 2.149 54.121 52.037 -0.108 0.000 0.636 180 A CB -0.590 18.371 19.000 -0.064 0.000 0.815 180 A HN 0.572 nan 8.150 nan 0.000 0.449 181 E N -0.414 119.682 120.200 -0.174 0.000 2.112 181 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 181 E C 1.946 178.405 176.600 -0.235 0.000 0.979 181 E CA 0.688 56.988 56.400 -0.167 0.000 0.814 181 E CB -0.228 29.394 29.700 -0.129 0.000 0.762 181 E HN 0.619 nan 8.360 nan 0.000 0.460 182 L N 0.869 121.887 121.223 -0.342 0.000 2.042 182 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 182 L C 2.619 179.018 176.870 -0.785 0.000 1.076 182 L CA 1.158 55.751 54.840 -0.412 0.000 0.749 182 L CB -0.508 41.272 42.059 -0.465 0.000 0.893 182 L HN 0.152 nan 8.230 nan 0.000 0.432 183 A N -0.031 122.082 122.820 -1.178 0.000 1.877 183 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 183 A C 2.521 179.864 177.584 -0.402 0.000 1.186 183 A CA 1.790 53.094 52.037 -1.221 0.000 0.620 183 A CB -0.771 17.850 19.000 -0.631 0.000 0.822 183 A HN 0.406 nan 8.150 nan 0.000 0.443 184 A N -0.743 121.935 122.820 -0.237 0.000 1.933 184 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 184 A C 1.995 179.561 177.584 -0.031 0.000 1.175 184 A CA 1.555 53.544 52.037 -0.082 0.000 0.628 184 A CB -0.467 18.494 19.000 -0.065 0.000 0.814 184 A HN 0.673 nan 8.150 nan 0.000 0.444 185 Q N -1.297 118.478 119.800 -0.043 0.000 2.403 185 Q HA 0.269 4.609 4.340 -0.000 0.000 0.203 185 Q C 0.890 176.961 176.000 0.119 0.000 0.932 185 Q CA 0.218 56.047 55.803 0.043 0.000 0.945 185 Q CB 0.098 28.873 28.738 0.062 0.000 1.045 185 Q HN 0.809 nan 8.270 nan 0.000 0.511 186 G N 1.685 110.570 108.800 0.141 0.000 2.295 186 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 186 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 186 G C -0.518 174.633 174.900 0.418 0.000 1.055 186 G CA -0.022 45.273 45.100 0.326 0.000 0.922 186 G HN 0.542 nan 8.290 nan 0.000 0.503 187 W N 0.185 121.661 121.300 0.292 0.000 2.397 187 W HA 0.401 5.061 4.660 -0.000 0.000 0.327 187 W C 1.289 178.087 176.519 0.466 0.000 1.421 187 W CA 1.107 58.653 57.345 0.334 0.000 1.288 187 W CB 0.225 29.858 29.460 0.288 0.000 1.312 187 W HN 1.409 nan 8.180 nan 0.000 0.559 188 G N 3.454 112.129 108.800 -0.207 0.000 2.175 188 G HA2 0.082 4.042 3.960 -0.000 0.000 0.265 188 G HA3 0.082 4.042 3.960 -0.000 0.000 0.265 188 G C 0.481 175.300 174.900 -0.133 0.000 0.979 188 G CA 0.375 45.296 45.100 -0.299 0.000 0.663 188 G HN 1.900 nan 8.290 nan 0.000 0.533 189 G N -2.565 106.250 108.800 0.025 0.000 2.325 189 G HA2 0.645 4.605 3.960 -0.000 0.000 0.285 189 G HA3 0.645 4.605 3.960 -0.000 0.000 0.285 189 G C -0.304 174.660 174.900 0.106 0.000 1.303 189 G CA 0.729 45.809 45.100 -0.034 0.000 0.970 189 G HN 1.932 nan 8.290 nan 0.000 0.490 190 R N -1.520 118.957 120.500 -0.038 0.000 2.490 190 R HA 0.644 4.984 4.340 -0.000 0.000 0.280 190 R C -0.461 175.998 176.300 0.266 0.000 1.077 190 R CA 0.401 56.548 56.100 0.078 0.000 1.065 190 R CB 0.222 30.363 30.300 -0.265 0.000 1.003 190 R HN 0.917 nan 8.270 nan 0.000 0.470 191 W N 0.172 121.641 121.300 0.281 0.000 2.820 191 W HA 0.762 5.422 4.660 -0.000 0.000 0.350 191 W C -0.352 176.365 176.519 0.331 0.000 1.116 191 W CA -0.624 56.914 57.345 0.322 0.000 1.146 191 W CB 1.811 31.408 29.460 0.228 0.000 1.433 191 W HN 0.464 nan 8.180 nan 0.000 0.561 192 L N 1.996 123.518 121.223 0.499 0.000 2.464 192 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 192 L C -1.201 175.803 176.870 0.225 0.000 0.965 192 L CA -1.046 53.946 54.840 0.254 0.000 0.833 192 L CB 1.898 43.973 42.059 0.027 0.000 1.296 192 L HN 0.057 nan 8.230 nan 0.000 0.405 193 V N 4.368 124.374 119.914 0.154 0.000 2.427 193 V HA 0.625 4.745 4.120 -0.000 0.000 0.286 193 V C -0.111 176.012 176.094 0.049 0.000 1.034 193 V CA -0.465 61.901 62.300 0.110 0.000 0.893 193 V CB 1.852 33.722 31.823 0.079 0.000 0.982 193 V HN 0.529 nan 8.190 nan 0.000 0.452 194 V N 2.030 121.962 119.914 0.030 0.000 3.181 194 V HA 1.061 5.181 4.120 -0.000 0.000 0.308 194 V C 0.002 176.094 176.094 -0.004 0.000 1.214 194 V CA -0.382 61.918 62.300 0.000 0.000 1.053 194 V CB 1.836 33.647 31.823 -0.021 0.000 1.069 194 V HN 0.928 nan 8.190 nan 0.000 0.441 195 G N -0.599 108.193 108.800 -0.012 0.000 2.471 195 G HA2 0.649 4.608 3.960 -0.000 0.000 0.332 195 G HA3 0.649 4.608 3.960 -0.000 0.000 0.332 195 G C 0.670 175.560 174.900 -0.016 0.000 1.176 195 G CA -0.407 44.686 45.100 -0.012 0.000 0.949 195 G HN 1.731 nan 8.290 nan 0.000 0.488 196 A N -0.068 122.744 122.820 -0.013 0.000 2.259 196 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 196 A C 1.440 179.014 177.584 -0.018 0.000 1.178 196 A CA 1.738 53.766 52.037 -0.014 0.000 0.734 196 A CB -0.178 18.817 19.000 -0.008 0.000 0.774 196 A HN 0.606 nan 8.150 nan 0.000 0.481 197 D N -1.291 119.098 120.400 -0.020 0.000 2.431 197 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 197 D C 0.354 176.636 176.300 -0.030 0.000 1.130 197 D CA -0.289 53.697 54.000 -0.022 0.000 0.834 197 D CB -0.860 39.930 40.800 -0.018 0.000 0.985 197 D HN 0.059 nan 8.370 nan 0.000 0.504 198 V N 1.220 121.112 119.914 -0.035 0.000 2.788 198 V HA -0.007 4.113 4.120 -0.000 0.000 0.307 198 V C -0.201 175.859 176.094 -0.057 0.000 1.069 198 V CA 0.070 62.342 62.300 -0.047 0.000 1.173 198 V CB 0.646 32.437 31.823 -0.055 0.000 0.925 198 V HN 0.110 nan 8.190 nan 0.000 0.492 199 D N 7.012 127.374 120.400 -0.063 0.000 2.339 199 D HA 0.307 4.947 4.640 -0.000 0.000 0.256 199 D C -1.577 174.663 176.300 -0.099 0.000 1.214 199 D CA -1.323 52.636 54.000 -0.070 0.000 0.877 199 D CB 1.722 42.484 40.800 -0.062 0.000 1.111 199 D HN 0.362 nan 8.370 nan 0.000 0.478 200 P HA -0.129 nan 4.420 nan 0.000 0.215 200 P C 1.356 178.537 177.300 -0.197 0.000 1.163 200 P CA 1.467 64.478 63.100 -0.149 0.000 0.894 200 P CB 0.077 31.705 31.700 -0.120 0.000 0.791 201 G N -0.158 108.551 108.800 -0.152 0.000 2.446 201 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 201 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 201 G C 1.529 176.336 174.900 -0.156 0.000 1.168 201 G CA 0.834 45.842 45.100 -0.153 0.000 0.771 201 G HN 0.259 nan 8.290 nan 0.000 0.551 202 R N -0.532 119.892 120.500 -0.127 0.000 2.092 202 R HA 0.054 4.394 4.340 -0.000 0.000 0.231 202 R C 2.424 178.631 176.300 -0.154 0.000 1.119 202 R CA 0.957 56.989 56.100 -0.114 0.000 0.970 202 R CB -0.554 29.694 30.300 -0.086 0.000 0.864 202 R HN 0.357 nan 8.270 nan 0.000 0.440 203 L N 1.079 122.189 121.223 -0.189 0.000 2.017 203 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 203 L C 2.276 178.950 176.870 -0.327 0.000 1.073 203 L CA 1.950 56.648 54.840 -0.237 0.000 0.745 203 L CB -0.781 41.144 42.059 -0.223 0.000 0.894 203 L HN 0.148 nan 8.230 nan 0.000 0.432 204 A N -0.522 122.026 122.820 -0.452 0.000 1.933 204 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 204 A C 2.432 179.845 177.584 -0.284 0.000 1.175 204 A CA 1.805 53.403 52.037 -0.732 0.000 0.628 204 A CB -1.131 17.290 19.000 -0.966 0.000 0.814 204 A HN 0.582 nan 8.150 nan 0.000 0.444 205 A N -1.175 121.533 122.820 -0.186 0.000 1.930 205 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 205 A C 2.250 179.803 177.584 -0.052 0.000 1.175 205 A CA 2.139 54.132 52.037 -0.073 0.000 0.627 205 A CB -1.042 17.919 19.000 -0.065 0.000 0.815 205 A HN 0.419 nan 8.150 nan 0.000 0.443 206 T N 0.194 114.677 114.554 -0.119 0.000 2.904 206 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 206 T C 1.579 176.157 174.700 -0.203 0.000 1.059 206 T CA 1.204 63.220 62.100 -0.139 0.000 1.137 206 T CB -0.222 68.520 68.868 -0.208 0.000 0.879 206 T HN 0.378 nan 8.240 nan 0.000 0.467 207 L N 0.402 121.479 121.223 -0.244 0.000 2.477 207 L HA 0.350 4.690 4.340 -0.000 0.000 0.220 207 L C 1.742 178.745 176.870 0.223 0.000 1.106 207 L CA -0.426 54.254 54.840 -0.266 0.000 0.851 207 L CB -0.664 41.240 42.059 -0.259 0.000 0.994 207 L HN 0.147 nan 8.230 nan 0.000 0.462 208 A N 0.000 122.961 122.820 0.235 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.196 52.037 0.265 0.000 0.836 208 A CB 0.000 19.113 19.000 0.189 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486