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 1n5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRXXXX ARDNYERDAE 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 0.000 176.270 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 L N 4.659 125.864 121.223 -0.030 0.000 2.257 2 L HA 0.685 5.025 4.340 0.000 0.000 0.290 2 L C -1.059 175.793 176.870 -0.031 0.000 1.044 2 L CA 0.124 54.926 54.840 -0.063 0.000 0.810 2 L CB 0.640 42.650 42.059 -0.082 0.000 1.193 2 L HN 0.568 nan 8.230 nan 0.000 0.425 3 I N 5.153 125.696 120.570 -0.046 0.000 2.406 3 I HA 0.607 4.777 4.170 0.000 0.000 0.290 3 I C -0.261 175.829 176.117 -0.046 0.000 0.999 3 I CA -0.650 60.657 61.300 0.012 0.000 1.124 3 I CB 1.842 39.874 38.000 0.054 0.000 1.289 3 I HN 0.740 nan 8.210 nan 0.000 0.441 4 A N 7.784 130.576 122.820 -0.046 0.000 2.303 4 A HA 0.734 5.054 4.320 0.000 0.000 0.320 4 A C -0.639 176.938 177.584 -0.011 0.000 1.192 4 A CA -0.524 51.487 52.037 -0.043 0.000 0.821 4 A CB 0.820 19.805 19.000 -0.024 0.000 1.188 4 A HN 0.516 nan 8.150 nan 0.000 0.492 5 I N 2.612 123.196 120.570 0.024 0.000 2.331 5 I HA 0.373 4.543 4.170 0.000 0.000 0.292 5 I C 0.128 176.273 176.117 0.047 0.000 0.998 5 I CA -0.071 61.245 61.300 0.026 0.000 1.267 5 I CB 0.931 38.949 38.000 0.030 0.000 1.386 5 I HN 0.628 nan 8.210 nan 0.000 0.476 6 E N 3.633 123.840 120.200 0.011 0.000 2.320 6 E HA 0.859 5.209 4.350 0.000 0.000 0.264 6 E C -0.157 176.318 176.600 -0.209 0.000 0.923 6 E CA -0.765 55.613 56.400 -0.036 0.000 0.796 6 E CB 2.950 32.643 29.700 -0.011 0.000 1.262 6 E HN 0.808 nan 8.360 nan 0.000 0.428 7 G N -0.554 108.053 108.800 -0.321 0.000 2.347 7 G HA2 0.250 4.211 3.960 0.000 0.000 0.303 7 G HA3 0.250 4.211 3.960 0.000 0.000 0.303 7 G C -0.410 174.600 174.900 0.183 0.000 1.481 7 G CA -0.371 44.601 45.100 -0.214 0.000 0.914 7 G HN 0.403 nan 8.290 nan 0.000 0.638 8 V N -1.269 118.769 119.914 0.207 0.000 3.503 8 V HA 0.483 4.603 4.120 0.000 0.000 0.300 8 V C 0.263 176.503 176.094 0.244 0.000 1.099 8 V CA -0.569 61.901 62.300 0.284 0.000 1.117 8 V CB 0.660 32.574 31.823 0.152 0.000 1.122 8 V HN 0.649 nan 8.190 nan 0.000 0.476 9 D N 1.155 121.716 120.400 0.268 0.000 2.424 9 D HA 0.396 5.036 4.640 0.000 0.000 0.244 9 D C 1.168 177.543 176.300 0.124 0.000 1.134 9 D CA 1.530 55.643 54.000 0.189 0.000 0.881 9 D CB 1.049 41.965 40.800 0.193 0.000 1.191 9 D HN 1.386 nan 8.370 nan 0.000 0.445 10 G N 1.733 110.591 108.800 0.097 0.000 2.157 10 G HA2 -0.323 3.637 3.960 0.000 0.000 0.248 10 G HA3 -0.323 3.637 3.960 0.000 0.000 0.248 10 G C 1.047 175.981 174.900 0.058 0.000 0.979 10 G CA 0.451 45.593 45.100 0.070 0.000 0.650 10 G HN 0.666 nan 8.290 nan 0.000 0.529 11 A N -0.056 122.802 122.820 0.064 0.000 2.119 11 A HA 0.515 4.835 4.320 0.000 0.000 0.217 11 A C 2.560 180.163 177.584 0.032 0.000 1.153 11 A CA 2.044 54.108 52.037 0.044 0.000 0.692 11 A CB -0.445 18.580 19.000 0.042 0.000 0.799 11 A HN 2.506 nan 8.150 nan 0.000 0.458 12 G N -0.588 108.235 108.800 0.038 0.000 2.165 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 12 G C 0.637 175.552 174.900 0.025 0.000 1.035 12 G CA 0.555 45.672 45.100 0.028 0.000 0.744 12 G HN 0.499 nan 8.290 nan 0.000 0.501 13 K N -0.642 119.779 120.400 0.035 0.000 2.097 13 K HA -0.031 4.289 4.320 0.000 0.000 0.206 13 K C 2.658 179.275 176.600 0.027 0.000 1.049 13 K CA 1.314 57.620 56.287 0.032 0.000 0.933 13 K CB -0.073 32.455 32.500 0.048 0.000 0.717 13 K HN 0.414 nan 8.250 nan 0.000 0.442 14 R N 0.305 120.823 120.500 0.030 0.000 2.083 14 R HA -0.111 4.229 4.340 0.000 0.000 0.237 14 R C 2.349 178.657 176.300 0.014 0.000 1.137 14 R CA 1.878 57.992 56.100 0.023 0.000 0.951 14 R CB -0.446 29.869 30.300 0.026 0.000 0.851 14 R HN 0.208 nan 8.270 nan 0.000 0.434 15 T N 1.667 116.228 114.554 0.012 0.000 2.720 15 T HA -0.163 4.187 4.350 0.000 0.000 0.268 15 T C 1.680 176.378 174.700 -0.002 0.000 1.037 15 T CA 1.220 63.323 62.100 0.004 0.000 1.144 15 T CB -0.229 68.641 68.868 0.004 0.000 0.864 15 T HN 0.101 nan 8.240 nan 0.000 0.444 16 L N 1.304 122.526 121.223 -0.002 0.000 2.093 16 L HA -0.003 4.337 4.340 0.000 0.000 0.208 16 L C 2.387 179.253 176.870 -0.008 0.000 1.085 16 L CA 1.330 56.164 54.840 -0.011 0.000 0.755 16 L CB -0.676 41.378 42.059 -0.008 0.000 0.904 16 L HN 0.069 nan 8.230 nan 0.000 0.435 17 V N 0.006 119.922 119.914 0.005 0.000 2.287 17 V HA -0.315 3.805 4.120 0.000 0.000 0.248 17 V C 2.478 178.578 176.094 0.010 0.000 1.053 17 V CA 2.155 64.463 62.300 0.012 0.000 1.027 17 V CB -0.719 31.110 31.823 0.010 0.000 0.646 17 V HN 0.521 nan 8.190 nan 0.000 0.447 18 E N 0.210 120.411 120.200 0.003 0.000 2.012 18 E HA -0.273 4.077 4.350 0.000 0.000 0.197 18 E C 2.300 178.896 176.600 -0.006 0.000 1.007 18 E CA 1.568 57.969 56.400 0.001 0.000 0.816 18 E CB -0.289 29.410 29.700 -0.002 0.000 0.762 18 E HN 0.565 nan 8.360 nan 0.000 0.451 19 K N 0.454 120.842 120.400 -0.020 0.000 2.059 19 K HA -0.212 4.108 4.320 0.000 0.000 0.212 19 K C 2.240 178.797 176.600 -0.071 0.000 1.050 19 K CA 1.196 57.457 56.287 -0.043 0.000 0.927 19 K CB -0.306 32.163 32.500 -0.051 0.000 0.714 19 K HN 0.031 nan 8.250 nan 0.000 0.447 20 L N 1.216 122.397 121.223 -0.071 0.000 2.131 20 L HA -0.141 4.199 4.340 0.000 0.000 0.210 20 L C 2.016 178.881 176.870 -0.008 0.000 1.092 20 L CA 1.638 56.400 54.840 -0.130 0.000 0.759 20 L CB -0.389 41.635 42.059 -0.057 0.000 0.903 20 L HN 0.028 nan 8.230 nan 0.000 0.435 21 S N -0.355 115.392 115.700 0.078 0.000 2.343 21 S HA -0.118 4.352 4.470 0.000 0.000 0.219 21 S C 1.930 176.594 174.600 0.106 0.000 1.033 21 S CA 1.183 59.465 58.200 0.137 0.000 1.014 21 S CB -1.113 62.125 63.200 0.064 0.000 0.915 21 S HN 0.647 nan 8.310 nan 0.000 0.435 22 G N 1.542 110.365 108.800 0.037 0.000 2.446 22 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 22 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 22 G C 1.607 176.511 174.900 0.007 0.000 1.168 22 G CA 1.113 46.226 45.100 0.022 0.000 0.771 22 G HN 0.588 nan 8.290 nan 0.000 0.551 23 A N 0.277 123.062 122.820 -0.060 0.000 1.917 23 A HA 0.010 4.330 4.320 0.000 0.000 0.219 23 A C 2.259 179.791 177.584 -0.088 0.000 1.182 23 A CA 1.546 53.505 52.037 -0.128 0.000 0.633 23 A CB -0.619 18.224 19.000 -0.263 0.000 0.819 23 A HN 0.388 nan 8.150 nan 0.000 0.448 24 F N -0.678 119.256 119.950 -0.026 0.000 2.146 24 F HA -0.139 4.388 4.527 0.000 0.000 0.298 24 F C 2.670 178.467 175.800 -0.005 0.000 1.096 24 F CA 1.305 59.293 58.000 -0.020 0.000 1.275 24 F CB -0.084 38.904 39.000 -0.021 0.000 1.008 24 F HN 0.111 nan 8.300 nan 0.000 0.480 25 R N -0.055 120.563 120.500 0.196 0.000 2.148 25 R HA -0.101 4.239 4.340 0.000 0.000 0.227 25 R C 2.305 178.651 176.300 0.077 0.000 1.103 25 R CA 0.890 57.060 56.100 0.117 0.000 0.983 25 R CB -0.469 29.885 30.300 0.089 0.000 0.874 25 R HN 0.251 nan 8.270 nan 0.000 0.451 26 A N 1.165 124.020 122.820 0.059 0.000 1.873 26 A HA -0.022 4.298 4.320 0.000 0.000 0.215 26 A C 2.186 179.792 177.584 0.038 0.000 1.186 26 A CA 1.401 53.457 52.037 0.031 0.000 0.616 26 A CB -0.500 18.503 19.000 0.005 0.000 0.823 26 A HN 0.344 nan 8.150 nan 0.000 0.442 27 A N -1.422 121.432 122.820 0.056 0.000 2.264 27 A HA 0.370 4.690 4.320 0.000 0.000 0.207 27 A C 1.710 179.334 177.584 0.066 0.000 1.196 27 A CA 1.290 53.364 52.037 0.062 0.000 0.778 27 A CB -1.273 17.782 19.000 0.092 0.000 0.779 27 A HN 1.974 nan 8.150 nan 0.000 0.483 28 G N -1.212 107.626 108.800 0.063 0.000 2.132 28 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 28 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 28 G C 0.124 175.055 174.900 0.051 0.000 0.989 28 G CA 0.215 45.344 45.100 0.049 0.000 0.676 28 G HN 0.636 nan 8.290 nan 0.000 0.522 29 R N 0.403 120.949 120.500 0.075 0.000 2.589 29 R HA 0.601 4.941 4.340 0.000 0.000 0.293 29 R C 0.519 176.856 176.300 0.061 0.000 0.963 29 R CA 0.066 56.197 56.100 0.051 0.000 0.905 29 R CB 1.530 31.848 30.300 0.030 0.000 1.144 29 R HN 0.441 nan 8.270 nan 0.000 0.459 30 S N 0.921 116.653 115.700 0.053 0.000 2.562 30 S HA 0.511 4.981 4.470 0.000 0.000 0.275 30 S C -0.033 174.661 174.600 0.157 0.000 1.281 30 S CA -0.637 57.637 58.200 0.123 0.000 1.045 30 S CB 1.397 64.658 63.200 0.103 0.000 0.962 30 S HN 0.248 nan 8.310 nan 0.000 0.503 31 V N 1.395 121.415 119.914 0.178 0.000 2.841 31 V HA 0.862 4.982 4.120 0.000 0.000 0.310 31 V C -0.122 175.840 176.094 -0.220 0.000 1.090 31 V CA -0.615 61.689 62.300 0.007 0.000 0.930 31 V CB 1.821 33.639 31.823 -0.008 0.000 1.014 31 V HN 1.289 nan 8.190 nan 0.000 0.425 32 A N 2.088 124.623 122.820 -0.475 0.000 2.386 32 A HA 0.955 5.275 4.320 0.000 0.000 0.311 32 A C -0.244 177.140 177.584 -0.333 0.000 1.068 32 A CA -0.364 51.268 52.037 -0.675 0.000 0.743 32 A CB 1.950 20.178 19.000 -1.286 0.000 1.258 32 A HN 1.053 nan 8.150 nan 0.000 0.429 33 T N -0.516 113.892 114.554 -0.244 0.000 2.863 33 T HA 0.692 5.042 4.350 0.000 0.000 0.285 33 T C -0.995 173.610 174.700 -0.159 0.000 1.009 33 T CA -0.606 61.400 62.100 -0.156 0.000 0.989 33 T CB 1.268 70.079 68.868 -0.096 0.000 1.004 33 T HN 1.339 nan 8.240 nan 0.000 0.455 34 L N 2.236 123.366 121.223 -0.155 0.000 2.464 34 L HA 0.853 5.193 4.340 0.000 0.000 0.266 34 L C -0.754 175.968 176.870 -0.247 0.000 0.965 34 L CA -0.634 54.073 54.840 -0.221 0.000 0.833 34 L CB 1.681 43.586 42.059 -0.255 0.000 1.296 34 L HN 1.141 nan 8.230 nan 0.000 0.405 35 A N 3.858 126.508 122.820 -0.283 0.000 2.325 35 A HA 0.852 5.172 4.320 0.000 0.000 0.333 35 A C -1.389 175.948 177.584 -0.411 0.000 1.155 35 A CA -0.303 51.608 52.037 -0.211 0.000 0.814 35 A CB 0.601 19.550 19.000 -0.085 0.000 1.206 35 A HN 0.543 nan 8.150 nan 0.000 0.482 36 F N 1.043 120.971 119.950 -0.036 0.000 2.532 36 F HA 0.551 5.078 4.527 0.000 0.000 0.321 36 F C -2.166 173.529 175.800 -0.175 0.000 1.089 36 F CA -2.039 55.910 58.000 -0.086 0.000 0.926 36 F CB 2.116 41.115 39.000 -0.002 0.000 1.168 36 F HN 0.317 nan 8.300 nan 0.000 0.459 37 P HA 0.237 nan 4.420 nan 0.000 0.274 37 P C -0.746 176.285 177.300 -0.448 0.000 1.231 37 P CA -0.533 62.461 63.100 -0.178 0.000 0.790 37 P CB 0.540 32.070 31.700 -0.282 0.000 0.951 38 R N 2.227 122.605 120.500 -0.203 0.000 3.688 38 R HA 0.131 4.471 4.340 0.000 0.000 0.194 38 R C -0.229 176.004 176.300 -0.111 0.000 1.677 38 R CA -0.148 55.828 56.100 -0.206 0.000 1.351 38 R CB -0.965 29.259 30.300 -0.128 0.000 1.338 38 R HN 0.553 nan 8.270 nan 0.000 0.731 39 Y N 0.515 120.841 120.300 0.043 0.000 2.721 39 Y HA -0.039 4.511 4.550 0.000 0.000 0.329 39 Y C 1.839 177.754 175.900 0.024 0.000 1.211 39 Y CA 0.942 59.069 58.100 0.045 0.000 1.512 39 Y CB 0.627 39.115 38.460 0.046 0.000 1.249 39 Y HN 0.761 nan 8.280 nan 0.000 0.549 40 G N 2.027 110.937 108.800 0.184 0.000 2.199 40 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 40 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 40 G C 0.771 175.710 174.900 0.065 0.000 0.982 40 G CA 0.268 45.431 45.100 0.104 0.000 0.632 40 G HN 0.541 nan 8.290 nan 0.000 0.529 41 Q N -0.470 119.363 119.800 0.055 0.000 2.214 41 Q HA 0.400 4.740 4.340 0.000 0.000 0.229 41 Q C 0.631 176.655 176.000 0.041 0.000 0.835 41 Q CA 0.981 56.805 55.803 0.034 0.000 0.953 41 Q CB 1.418 30.160 28.738 0.007 0.000 1.131 41 Q HN 0.724 nan 8.270 nan 0.000 0.501 42 S N -0.420 115.311 115.700 0.052 0.000 2.572 42 S HA 0.349 4.819 4.470 0.000 0.000 0.274 42 S C 0.698 175.329 174.600 0.051 0.000 1.150 42 S CA -0.497 57.734 58.200 0.052 0.000 0.944 42 S CB 1.612 64.849 63.200 0.062 0.000 1.071 42 S HN -0.131 nan 8.310 nan 0.000 0.479 43 V N 4.563 124.497 119.914 0.034 0.000 2.427 43 V HA -0.052 4.068 4.120 0.000 0.000 0.248 43 V C 2.822 178.917 176.094 0.001 0.000 1.051 43 V CA 2.321 64.633 62.300 0.020 0.000 1.048 43 V CB -1.235 30.590 31.823 0.004 0.000 0.666 43 V HN 0.950 nan 8.190 nan 0.000 0.456 44 A N 0.205 123.022 122.820 -0.005 0.000 1.908 44 A HA -0.150 4.170 4.320 0.000 0.000 0.218 44 A C 2.423 179.980 177.584 -0.045 0.000 1.181 44 A CA 2.203 54.215 52.037 -0.040 0.000 0.627 44 A CB -0.706 18.277 19.000 -0.028 0.000 0.818 44 A HN 0.562 nan 8.150 nan 0.000 0.445 45 A N -0.079 122.755 122.820 0.023 0.000 1.873 45 A HA -0.133 4.187 4.320 0.000 0.000 0.215 45 A C 1.777 179.462 177.584 0.168 0.000 1.186 45 A CA 1.773 53.851 52.037 0.069 0.000 0.616 45 A CB -0.554 18.470 19.000 0.039 0.000 0.823 45 A HN 0.440 nan 8.150 nan 0.000 0.442 46 D N 0.118 120.614 120.400 0.160 0.000 2.144 46 D HA -0.105 4.535 4.640 0.000 0.000 0.199 46 D C 1.822 178.203 176.300 0.135 0.000 0.984 46 D CA 1.082 55.192 54.000 0.183 0.000 0.834 46 D CB -0.329 40.548 40.800 0.127 0.000 0.955 46 D HN 0.520 nan 8.370 nan 0.000 0.465 47 I N 0.929 121.526 120.570 0.044 0.000 2.315 47 I HA -0.201 3.969 4.170 0.000 0.000 0.248 47 I C 2.420 178.544 176.117 0.012 0.000 1.117 47 I CA 0.740 62.025 61.300 -0.025 0.000 1.404 47 I CB -0.155 37.717 38.000 -0.214 0.000 1.071 47 I HN -0.079 nan 8.210 nan 0.000 0.419 48 A N 0.888 123.670 122.820 -0.063 0.000 1.902 48 A HA -0.163 4.157 4.320 0.000 0.000 0.217 48 A C 2.557 180.155 177.584 0.022 0.000 1.181 48 A CA 1.855 53.789 52.037 -0.170 0.000 0.623 48 A CB -0.792 17.886 19.000 -0.536 0.000 0.818 48 A HN 0.416 nan 8.150 nan 0.000 0.443 49 A N -0.101 122.830 122.820 0.185 0.000 1.902 49 A HA -0.177 4.143 4.320 0.000 0.000 0.217 49 A C 1.908 179.601 177.584 0.182 0.000 1.181 49 A CA 1.693 53.864 52.037 0.224 0.000 0.623 49 A CB -0.558 18.599 19.000 0.260 0.000 0.818 49 A HN 0.641 nan 8.150 nan 0.000 0.443 50 E N -0.216 120.095 120.200 0.185 0.000 2.106 50 E HA -0.055 4.295 4.350 0.000 0.000 0.192 50 E C 2.245 178.920 176.600 0.125 0.000 0.984 50 E CA 0.836 57.335 56.400 0.164 0.000 0.806 50 E CB -0.280 29.529 29.700 0.180 0.000 0.750 50 E HN 0.620 nan 8.360 nan 0.000 0.458 51 A N 1.230 124.154 122.820 0.174 0.000 1.933 51 A HA -0.130 4.190 4.320 0.000 0.000 0.218 51 A C 2.136 179.718 177.584 -0.004 0.000 1.175 51 A CA 0.916 53.019 52.037 0.110 0.000 0.628 51 A CB -0.556 18.501 19.000 0.095 0.000 0.814 51 A HN 0.147 nan 8.150 nan 0.000 0.444 52 L N -1.496 119.679 121.223 -0.081 0.000 2.362 52 L HA -0.136 4.204 4.340 0.000 0.000 0.219 52 L C 1.521 178.222 176.870 -0.283 0.000 1.134 52 L CA 0.954 55.647 54.840 -0.245 0.000 0.807 52 L CB -0.442 41.391 42.059 -0.377 0.000 0.927 52 L HN 0.501 nan 8.230 nan 0.000 0.447 53 H N -1.015 118.030 119.070 -0.042 0.000 2.520 53 H HA 0.229 4.785 4.556 0.000 0.000 0.284 53 H C 1.379 176.683 175.328 -0.039 0.000 1.037 53 H CA 0.517 56.542 56.048 -0.038 0.000 1.168 53 H CB 0.593 30.326 29.762 -0.048 0.000 1.497 53 H HN 0.278 nan 8.280 nan 0.000 0.547 54 G N 0.260 109.081 108.800 0.036 0.000 2.176 54 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 54 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 54 G C 0.210 175.091 174.900 -0.032 0.000 0.986 54 G CA -0.134 44.974 45.100 0.013 0.000 0.643 54 G HN 0.424 nan 8.290 nan 0.000 0.522 55 E N -0.066 120.080 120.200 -0.089 0.000 2.322 55 E HA 0.485 4.835 4.350 0.000 0.000 0.257 55 E C 0.550 177.010 176.600 -0.233 0.000 1.155 55 E CA -0.569 55.668 56.400 -0.272 0.000 0.936 55 E CB 0.251 29.633 29.700 -0.529 0.000 1.130 55 E HN 0.395 nan 8.360 nan 0.000 0.465 56 H N -0.548 118.526 119.070 0.008 0.000 2.826 56 H HA -0.192 4.364 4.556 0.000 0.000 0.306 56 H C 0.994 176.323 175.328 0.003 0.000 1.235 56 H CA 0.645 56.695 56.048 0.002 0.000 1.150 56 H CB -2.147 27.613 29.762 -0.004 0.000 1.409 56 H HN 0.964 nan 8.280 nan 0.000 0.420 57 G N 1.394 110.231 108.800 0.062 0.000 2.685 57 G HA2 -0.452 3.508 3.960 0.000 0.000 0.329 57 G HA3 -0.452 3.508 3.960 0.000 0.000 0.329 57 G C 0.881 175.808 174.900 0.046 0.000 1.271 57 G CA 1.458 46.585 45.100 0.045 0.000 1.003 57 G HN 0.607 nan 8.290 nan 0.000 0.549 58 D N 1.132 121.558 120.400 0.043 0.000 2.319 58 D HA 0.195 4.835 4.640 0.000 0.000 0.230 58 D C 2.201 178.528 176.300 0.044 0.000 1.094 58 D CA 0.562 54.585 54.000 0.039 0.000 0.856 58 D CB 0.006 40.823 40.800 0.029 0.000 0.915 58 D HN 0.491 nan 8.370 nan 0.000 0.517 59 L N 0.534 121.790 121.223 0.055 0.000 1.990 59 L HA -0.247 4.093 4.340 0.000 0.000 0.213 59 L C 2.248 179.144 176.870 0.044 0.000 1.072 59 L CA 1.906 56.773 54.840 0.045 0.000 0.755 59 L CB -0.385 41.708 42.059 0.057 0.000 0.889 59 L HN 0.198 nan 8.230 nan 0.000 0.432 60 A N -0.902 121.951 122.820 0.054 0.000 2.172 60 A HA -0.164 4.156 4.320 0.000 0.000 0.216 60 A C 2.307 179.950 177.584 0.098 0.000 1.154 60 A CA 1.431 53.510 52.037 0.070 0.000 0.701 60 A CB -0.574 18.461 19.000 0.057 0.000 0.789 60 A HN 0.675 nan 8.150 nan 0.000 0.465 61 S N -0.875 114.869 115.700 0.073 0.000 2.481 61 S HA 0.034 4.504 4.470 0.000 0.000 0.231 61 S C 1.033 175.674 174.600 0.069 0.000 0.996 61 S CA 0.715 58.957 58.200 0.069 0.000 0.942 61 S CB -0.439 62.790 63.200 0.048 0.000 0.768 61 S HN 0.464 nan 8.310 nan 0.000 0.520 62 S N 0.660 116.400 115.700 0.067 0.000 2.422 62 S HA 0.434 4.904 4.470 0.000 0.000 0.298 62 S C 0.994 175.651 174.600 0.095 0.000 1.118 62 S CA -0.758 57.483 58.200 0.069 0.000 1.083 62 S CB 1.074 64.303 63.200 0.048 0.000 0.971 62 S HN 0.180 nan 8.310 nan 0.000 0.478 63 V N 6.135 126.113 119.914 0.107 0.000 2.295 63 V HA -0.138 3.982 4.120 0.000 0.000 0.246 63 V C 1.604 177.707 176.094 0.015 0.000 1.049 63 V CA 1.822 64.166 62.300 0.074 0.000 1.024 63 V CB -1.059 30.784 31.823 0.034 0.000 0.648 63 V HN 0.946 nan 8.190 nan 0.000 0.447 64 Y N 0.540 120.754 120.300 -0.144 0.000 2.293 64 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 64 Y C 2.472 178.314 175.900 -0.097 0.000 1.137 64 Y CA 0.976 58.911 58.100 -0.274 0.000 1.202 64 Y CB -0.861 37.299 38.460 -0.500 0.000 0.990 64 Y HN 0.181 nan 8.280 nan 0.000 0.537 65 A N -0.233 122.643 122.820 0.095 0.000 1.877 65 A HA -0.188 4.132 4.320 0.000 0.000 0.216 65 A C 2.199 179.799 177.584 0.026 0.000 1.186 65 A CA 1.759 53.831 52.037 0.058 0.000 0.620 65 A CB -0.549 18.470 19.000 0.033 0.000 0.822 65 A HN 0.252 nan 8.150 nan 0.000 0.443 66 M N -0.356 119.266 119.600 0.037 0.000 2.132 66 M HA -0.076 4.404 4.480 0.000 0.000 0.263 66 M C 2.513 178.851 176.300 0.064 0.000 1.065 66 M CA 1.526 56.817 55.300 -0.015 0.000 1.122 66 M CB -1.592 31.102 32.600 0.157 0.000 1.365 66 M HN 0.485 nan 8.290 nan 0.000 0.411 67 A N -0.152 122.784 122.820 0.195 0.000 1.902 67 A HA -0.146 4.175 4.320 0.000 0.000 0.217 67 A C 2.342 180.097 177.584 0.284 0.000 1.181 67 A CA 2.298 54.519 52.037 0.306 0.000 0.623 67 A CB -1.174 17.981 19.000 0.258 0.000 0.818 67 A HN 0.470 nan 8.150 nan 0.000 0.443 68 T N 0.524 115.240 114.554 0.269 0.000 2.720 68 T HA -0.119 4.231 4.350 0.000 0.000 0.268 68 T C 1.802 176.539 174.700 0.061 0.000 1.037 68 T CA 1.510 63.748 62.100 0.231 0.000 1.144 68 T CB -0.402 68.607 68.868 0.234 0.000 0.864 68 T HN 0.374 nan 8.240 nan 0.000 0.444 69 L N -0.398 120.789 121.223 -0.061 0.000 2.017 69 L HA -0.055 4.285 4.340 0.000 0.000 0.208 69 L C 2.310 179.088 176.870 -0.154 0.000 1.073 69 L CA 1.575 56.307 54.840 -0.180 0.000 0.745 69 L CB -0.604 41.234 42.059 -0.369 0.000 0.894 69 L HN 0.290 nan 8.230 nan 0.000 0.432 70 F N -0.317 119.634 119.950 0.002 0.000 2.186 70 F HA -0.196 4.331 4.527 0.000 0.000 0.299 70 F C 2.604 178.347 175.800 -0.094 0.000 1.090 70 F CA 0.704 58.682 58.000 -0.037 0.000 1.307 70 F CB -0.409 38.569 39.000 -0.038 0.000 1.019 70 F HN 0.047 nan 8.300 nan 0.000 0.489 71 A N 0.244 123.114 122.820 0.083 0.000 1.930 71 A HA -0.091 4.229 4.320 0.000 0.000 0.217 71 A C 2.145 179.690 177.584 -0.066 0.000 1.175 71 A CA 1.138 53.139 52.037 -0.059 0.000 0.627 71 A CB -0.906 18.051 19.000 -0.072 0.000 0.815 71 A HN 0.390 nan 8.150 nan 0.000 0.443 72 L N -0.585 120.626 121.223 -0.021 0.000 2.156 72 L HA -0.151 4.189 4.340 0.000 0.000 0.208 72 L C 2.361 179.234 176.870 0.006 0.000 1.095 72 L CA 1.518 56.348 54.840 -0.016 0.000 0.770 72 L CB -0.510 41.543 42.059 -0.010 0.000 0.914 72 L HN 0.465 nan 8.230 nan 0.000 0.439 73 D N 0.415 120.833 120.400 0.031 0.000 2.097 73 D HA -0.203 4.437 4.640 0.000 0.000 0.195 73 D C 2.298 178.676 176.300 0.130 0.000 0.989 73 D CA 1.501 55.559 54.000 0.096 0.000 0.827 73 D CB 0.116 41.012 40.800 0.160 0.000 0.966 73 D HN 0.062 nan 8.370 nan 0.000 0.456 74 R N -0.160 120.338 120.500 -0.002 0.000 2.092 74 R HA 0.021 4.361 4.340 0.000 0.000 0.231 74 R C 2.412 178.697 176.300 -0.025 0.000 1.119 74 R CA 1.056 57.086 56.100 -0.117 0.000 0.970 74 R CB -0.347 29.662 30.300 -0.485 0.000 0.864 74 R HN 0.214 nan 8.270 nan 0.000 0.440 75 A N 0.692 123.479 122.820 -0.056 0.000 1.908 75 A HA -0.121 4.199 4.320 0.000 0.000 0.218 75 A C 2.194 179.775 177.584 -0.004 0.000 1.181 75 A CA 1.805 53.813 52.037 -0.049 0.000 0.627 75 A CB -1.029 17.938 19.000 -0.055 0.000 0.818 75 A HN 0.471 nan 8.150 nan 0.000 0.445 76 G N -1.740 107.084 108.800 0.039 0.000 2.882 76 G HA2 0.276 4.236 3.960 0.000 0.000 0.206 76 G HA3 0.276 4.236 3.960 0.000 0.000 0.206 76 G C 0.893 175.857 174.900 0.106 0.000 1.155 76 G CA 0.919 46.061 45.100 0.069 0.000 0.800 76 G HN 0.869 nan 8.290 nan 0.000 0.524 77 A N -0.786 122.111 122.820 0.127 0.000 2.469 77 A HA 0.472 4.793 4.320 0.000 0.000 0.245 77 A C 2.067 179.734 177.584 0.140 0.000 1.221 77 A CA 0.331 52.480 52.037 0.187 0.000 0.946 77 A CB 0.340 19.573 19.000 0.387 0.000 1.049 77 A HN 0.094 nan 8.150 nan 0.000 0.529 78 V N 0.411 120.343 119.914 0.031 0.000 2.317 78 V HA -0.315 3.805 4.120 0.000 0.000 0.251 78 V C 2.385 178.439 176.094 -0.067 0.000 1.065 78 V CA 2.398 64.664 62.300 -0.058 0.000 1.049 78 V CB -0.946 30.749 31.823 -0.213 0.000 0.651 78 V HN 0.659 nan 8.190 nan 0.000 0.450 79 H N -0.542 118.571 119.070 0.072 0.000 2.428 79 H HA -0.048 4.508 4.556 0.000 0.000 0.296 79 H C 2.489 177.854 175.328 0.060 0.000 1.062 79 H CA 1.782 57.864 56.048 0.057 0.000 1.350 79 H CB -0.432 29.357 29.762 0.044 0.000 1.403 79 H HN 0.404 nan 8.280 nan 0.000 0.533 80 T N 1.270 115.930 114.554 0.177 0.000 2.821 80 T HA -0.024 4.326 4.350 0.000 0.000 0.267 80 T C 2.338 177.098 174.700 0.100 0.000 1.046 80 T CA 0.669 62.842 62.100 0.120 0.000 1.139 80 T CB -0.057 68.866 68.868 0.092 0.000 0.871 80 T HN 0.207 nan 8.240 nan 0.000 0.454 81 I N 0.880 121.518 120.570 0.114 0.000 2.193 81 I HA -0.176 3.994 4.170 0.000 0.000 0.240 81 I C 2.801 178.965 176.117 0.079 0.000 1.084 81 I CA 1.266 62.623 61.300 0.096 0.000 1.365 81 I CB -0.463 37.618 38.000 0.134 0.000 1.064 81 I HN 0.231 nan 8.210 nan 0.000 0.410 82 Q N 0.725 120.577 119.800 0.087 0.000 2.133 82 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 82 Q C 2.305 178.355 176.000 0.084 0.000 0.991 82 Q CA 1.883 57.733 55.803 0.080 0.000 0.867 82 Q CB -0.539 28.256 28.738 0.094 0.000 0.911 82 Q HN 0.682 nan 8.270 nan 0.000 0.417 83 G N 0.879 109.738 108.800 0.099 0.000 2.459 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 83 G C 1.377 176.345 174.900 0.113 0.000 1.183 83 G CA 0.808 45.964 45.100 0.094 0.000 0.776 83 G HN 0.206 nan 8.290 nan 0.000 0.552 84 L N 0.098 121.392 121.223 0.119 0.000 2.042 84 L HA -0.150 4.190 4.340 0.000 0.000 0.210 84 L C 2.902 179.879 176.870 0.177 0.000 1.076 84 L CA 0.896 55.837 54.840 0.168 0.000 0.749 84 L CB -0.575 41.502 42.059 0.030 0.000 0.893 84 L HN 0.244 nan 8.230 nan 0.000 0.432 85 C N -0.266 119.087 119.300 0.089 0.000 2.443 85 C HA -0.112 4.348 4.460 0.000 0.000 0.290 85 C C 3.127 178.154 174.990 0.061 0.000 1.476 85 C CA 1.195 60.249 59.018 0.061 0.000 1.772 85 C CB -1.661 26.098 27.740 0.031 0.000 1.714 85 C HN 0.560 nan 8.230 nan 0.000 0.562 86 R N -0.083 120.460 120.500 0.073 0.000 2.167 86 R HA 0.313 4.653 4.340 0.000 0.000 0.201 86 R C 2.155 178.457 176.300 0.003 0.000 1.024 86 R CA 1.137 57.258 56.100 0.035 0.000 1.053 86 R CB -1.138 29.181 30.300 0.032 0.000 0.987 86 R HN 0.492 nan 8.270 nan 0.000 0.493 87 G N -1.151 107.661 108.800 0.020 0.000 3.088 87 G HA2 0.382 4.342 3.960 0.000 0.000 0.217 87 G HA3 0.382 4.342 3.960 0.000 0.000 0.217 87 G C -0.338 174.261 174.900 -0.502 0.000 1.159 87 G CA 0.145 45.122 45.100 -0.204 0.000 0.760 87 G HN 0.434 nan 8.290 nan 0.000 0.550 88 Y N -0.953 119.329 120.300 -0.029 0.000 2.544 88 Y HA 0.296 4.847 4.550 0.000 0.000 0.342 88 Y C 0.275 176.139 175.900 -0.060 0.000 1.062 88 Y CA -1.392 56.683 58.100 -0.043 0.000 1.023 88 Y CB 1.478 39.909 38.460 -0.048 0.000 1.308 88 Y HN -0.106 nan 8.280 nan 0.000 0.457 89 D N 0.686 121.130 120.400 0.073 0.000 2.117 89 D HA -0.019 4.621 4.640 0.000 0.000 0.198 89 D C -0.088 176.170 176.300 -0.069 0.000 0.982 89 D CA 1.580 55.574 54.000 -0.011 0.000 0.828 89 D CB 0.427 41.207 40.800 -0.033 0.000 0.967 89 D HN 0.122 nan 8.370 nan 0.000 0.464 90 V N 1.068 120.918 119.914 -0.106 0.000 2.638 90 V HA 0.293 4.413 4.120 0.000 0.000 0.306 90 V C -0.216 175.777 176.094 -0.168 0.000 1.052 90 V CA -0.803 61.356 62.300 -0.234 0.000 0.885 90 V CB 2.877 34.340 31.823 -0.601 0.000 0.999 90 V HN -0.262 nan 8.190 nan 0.000 0.424 91 V N 5.983 125.808 119.914 -0.149 0.000 2.378 91 V HA 0.521 4.641 4.120 0.000 0.000 0.288 91 V C -0.275 175.741 176.094 -0.129 0.000 1.016 91 V CA -0.343 61.873 62.300 -0.140 0.000 0.840 91 V CB 1.609 33.371 31.823 -0.103 0.000 0.994 91 V HN 0.678 nan 8.190 nan 0.000 0.431 92 I N 6.191 126.692 120.570 -0.115 0.000 2.339 92 I HA 0.451 4.621 4.170 0.000 0.000 0.290 92 I C -0.581 175.496 176.117 -0.067 0.000 0.994 92 I CA -0.383 60.878 61.300 -0.065 0.000 1.191 92 I CB 1.463 39.457 38.000 -0.010 0.000 1.343 92 I HN 0.342 nan 8.210 nan 0.000 0.458 93 L N 5.382 126.571 121.223 -0.057 0.000 2.296 93 L HA 0.382 4.722 4.340 0.000 0.000 0.286 93 L C -0.232 176.670 176.870 0.053 0.000 1.023 93 L CA -0.639 54.196 54.840 -0.009 0.000 0.812 93 L CB 1.487 43.528 42.059 -0.031 0.000 1.223 93 L HN 0.503 nan 8.230 nan 0.000 0.421 94 D N 5.916 126.353 120.400 0.063 0.000 2.422 94 D HA 0.243 4.883 4.640 0.000 0.000 0.227 94 D C -0.145 176.251 176.300 0.160 0.000 1.190 94 D CA 0.080 54.128 54.000 0.080 0.000 0.905 94 D CB 0.157 40.982 40.800 0.042 0.000 1.034 94 D HN 0.418 nan 8.370 nan 0.000 0.507 95 R N 1.276 121.889 120.500 0.189 0.000 0.961 95 R HA -0.216 4.124 4.340 0.000 0.000 0.431 95 R C -1.530 174.993 176.300 0.372 0.000 1.361 95 R CA 0.052 56.298 56.100 0.244 0.000 1.076 95 R CB -0.934 29.478 30.300 0.187 0.000 3.235 95 R HN 0.535 nan 8.270 nan 0.000 0.516 96 Y N 0.765 121.125 120.300 0.101 0.000 3.129 96 Y HA 0.349 4.899 4.550 0.000 0.000 0.266 96 Y C 1.139 177.022 175.900 -0.028 0.000 2.052 96 Y CA -0.012 58.084 58.100 -0.007 0.000 1.035 96 Y CB 0.205 38.699 38.460 0.056 0.000 2.140 96 Y HN 0.157 nan 8.280 nan 0.000 0.420 97 V N 1.343 121.000 119.914 -0.427 0.000 2.392 97 V HA -0.266 3.854 4.120 0.000 0.000 0.249 97 V C 2.241 178.387 176.094 0.086 0.000 1.059 97 V CA 2.500 64.609 62.300 -0.319 0.000 1.051 97 V CB -1.658 29.818 31.823 -0.578 0.000 0.658 97 V HN 0.739 nan 8.190 nan 0.000 0.455 98 A N -0.403 122.615 122.820 0.330 0.000 1.978 98 A HA -0.214 4.106 4.320 0.000 0.000 0.220 98 A C 2.481 180.172 177.584 0.179 0.000 1.170 98 A CA 2.115 54.344 52.037 0.319 0.000 0.636 98 A CB -0.636 18.792 19.000 0.713 0.000 0.810 98 A HN 0.508 nan 8.150 nan 0.000 0.448 99 S N 0.199 116.049 115.700 0.250 0.000 2.368 99 S HA -0.171 4.299 4.470 0.000 0.000 0.225 99 S C 2.011 176.659 174.600 0.081 0.000 1.030 99 S CA 1.452 59.796 58.200 0.240 0.000 0.999 99 S CB -0.418 62.892 63.200 0.182 0.000 0.844 99 S HN 0.699 nan 8.310 nan 0.000 0.459 100 N N 1.499 120.192 118.700 -0.012 0.000 2.142 100 N HA 0.040 4.780 4.740 0.000 0.000 0.186 100 N C 1.722 177.202 175.510 -0.051 0.000 1.023 100 N CA 1.322 54.365 53.050 -0.012 0.000 0.852 100 N CB -0.534 37.948 38.487 -0.007 0.000 0.998 100 N HN 0.367 nan 8.380 nan 0.000 0.424 101 A N 0.472 123.197 122.820 -0.157 0.000 1.877 101 A HA 0.033 4.353 4.320 0.000 0.000 0.216 101 A C 2.327 179.691 177.584 -0.367 0.000 1.186 101 A CA 1.987 53.843 52.037 -0.302 0.000 0.620 101 A CB -1.074 17.476 19.000 -0.750 0.000 0.822 101 A HN 0.344 nan 8.150 nan 0.000 0.443 102 A N -1.253 121.282 122.820 -0.475 0.000 1.858 102 A HA -0.103 4.217 4.320 0.000 0.000 0.216 102 A C 2.122 179.374 177.584 -0.553 0.000 1.190 102 A CA 1.678 53.303 52.037 -0.688 0.000 0.617 102 A CB -0.925 17.221 19.000 -1.423 0.000 0.827 102 A HN 0.579 nan 8.150 nan 0.000 0.443 103 Y N 0.684 120.748 120.300 -0.392 0.000 2.242 103 Y HA -0.141 4.410 4.550 0.000 0.000 0.291 103 Y C 3.076 178.807 175.900 -0.282 0.000 1.137 103 Y CA 1.532 59.441 58.100 -0.319 0.000 1.181 103 Y CB -0.330 37.991 38.460 -0.232 0.000 0.989 103 Y HN 0.275 nan 8.280 nan 0.000 0.527 104 S N -0.125 115.528 115.700 -0.078 0.000 2.356 104 S HA -0.236 4.234 4.470 0.000 0.000 0.223 104 S C 2.366 176.862 174.600 -0.173 0.000 1.032 104 S CA 1.092 59.213 58.200 -0.131 0.000 1.005 104 S CB -0.759 62.345 63.200 -0.161 0.000 0.867 104 S HN 0.518 nan 8.310 nan 0.000 0.449 105 A N 1.721 124.425 122.820 -0.193 0.000 1.883 105 A HA 0.053 4.373 4.320 0.000 0.000 0.217 105 A C 2.376 179.841 177.584 -0.199 0.000 1.186 105 A CA 1.835 53.766 52.037 -0.176 0.000 0.624 105 A CB -1.193 17.685 19.000 -0.203 0.000 0.822 105 A HN 0.521 nan 8.150 nan 0.000 0.444 106 A N -0.227 122.427 122.820 -0.276 0.000 1.908 106 A HA -0.187 4.133 4.320 0.000 0.000 0.218 106 A C 2.229 179.619 177.584 -0.323 0.000 1.181 106 A CA 1.566 53.406 52.037 -0.328 0.000 0.627 106 A CB -0.499 18.253 19.000 -0.415 0.000 0.818 106 A HN 0.552 nan 8.150 nan 0.000 0.445 107 R N -0.811 119.539 120.500 -0.251 0.000 2.152 107 R HA 0.013 4.353 4.340 0.000 0.000 0.232 107 R C 1.292 177.545 176.300 -0.077 0.000 1.117 107 R CA 1.149 57.136 56.100 -0.187 0.000 0.981 107 R CB -0.341 29.869 30.300 -0.150 0.000 0.870 107 R HN 0.499 nan 8.270 nan 0.000 0.451 108 L N -0.900 120.289 121.223 -0.056 0.000 2.607 108 L HA 0.128 4.469 4.340 0.000 0.000 0.228 108 L C -0.310 176.643 176.870 0.138 0.000 1.123 108 L CA -0.004 54.868 54.840 0.053 0.000 0.890 108 L CB -0.148 41.930 42.059 0.033 0.000 1.103 108 L HN 0.269 nan 8.230 nan 0.000 0.468 109 H N -0.496 118.533 119.070 -0.068 0.000 2.839 109 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 109 H C 0.073 175.366 175.328 -0.058 0.000 1.224 109 H CA 0.493 56.503 56.048 -0.064 0.000 1.144 109 H CB -1.506 28.228 29.762 -0.046 0.000 1.372 109 H HN 0.489 nan 8.280 nan 0.000 0.408 110 E N -0.003 120.192 120.200 -0.008 0.000 2.264 110 E HA 0.425 4.775 4.350 0.000 0.000 0.260 110 E C 0.400 176.959 176.600 -0.068 0.000 0.961 110 E CA -0.908 55.482 56.400 -0.018 0.000 0.834 110 E CB 1.174 30.866 29.700 -0.013 0.000 1.230 110 E HN 0.437 nan 8.360 nan 0.000 0.412 111 N N -0.624 118.042 118.700 -0.056 0.000 2.879 111 N HA 0.343 5.083 4.740 0.000 0.000 0.329 111 N C 0.292 175.749 175.510 -0.088 0.000 1.337 111 N CA -0.414 52.585 53.050 -0.085 0.000 0.844 111 N CB -0.040 38.411 38.487 -0.061 0.000 1.236 111 N HN 0.397 nan 8.380 nan 0.000 0.601 112 A N -1.243 121.515 122.820 -0.103 0.000 2.131 112 A HA 0.106 4.426 4.320 0.000 0.000 0.220 112 A C 1.683 179.268 177.584 0.001 0.000 1.158 112 A CA 1.654 53.634 52.037 -0.095 0.000 0.665 112 A CB -1.366 17.574 19.000 -0.101 0.000 0.795 112 A HN 0.797 nan 8.150 nan 0.000 0.460 113 A N -0.668 122.157 122.820 0.008 0.000 2.275 113 A HA 0.504 4.824 4.320 0.000 0.000 0.212 113 A C 1.273 178.887 177.584 0.050 0.000 1.201 113 A CA 0.559 52.621 52.037 0.042 0.000 0.843 113 A CB -0.583 18.434 19.000 0.028 0.000 0.873 113 A HN 0.627 nan 8.150 nan 0.000 0.492 114 G N -0.959 107.864 108.800 0.038 0.000 2.580 114 G HA2 0.365 4.325 3.960 0.000 0.000 0.278 114 G HA3 0.365 4.325 3.960 0.000 0.000 0.278 114 G C 0.690 175.648 174.900 0.096 0.000 1.212 114 G CA -0.483 44.648 45.100 0.052 0.000 0.939 114 G HN 0.115 nan 8.290 nan 0.000 0.513 115 K N 0.282 120.749 120.400 0.112 0.000 2.057 115 K HA -0.110 4.210 4.320 0.000 0.000 0.207 115 K C 2.800 179.547 176.600 0.244 0.000 1.049 115 K CA 1.313 57.703 56.287 0.171 0.000 0.931 115 K CB -0.545 32.049 32.500 0.155 0.000 0.714 115 K HN 0.438 nan 8.250 nan 0.000 0.440 116 A N 1.882 124.808 122.820 0.176 0.000 1.865 116 A HA -0.163 4.157 4.320 0.000 0.000 0.217 116 A C 2.492 180.189 177.584 0.188 0.000 1.191 116 A CA 2.357 54.455 52.037 0.103 0.000 0.623 116 A CB -0.779 18.161 19.000 -0.099 0.000 0.826 116 A HN 0.331 nan 8.150 nan 0.000 0.444 117 A N -0.391 122.499 122.820 0.115 0.000 1.940 117 A HA 0.138 4.458 4.320 0.000 0.000 0.219 117 A C 2.486 180.302 177.584 0.387 0.000 1.176 117 A CA 2.228 54.348 52.037 0.139 0.000 0.631 117 A CB -0.972 18.022 19.000 -0.010 0.000 0.814 117 A HN 1.129 nan 8.150 nan 0.000 0.446 118 A N -1.814 121.206 122.820 0.333 0.000 1.969 118 A HA -0.096 4.224 4.320 0.000 0.000 0.218 118 A C 1.946 179.714 177.584 0.306 0.000 1.169 118 A CA 1.418 53.646 52.037 0.318 0.000 0.635 118 A CB -0.784 18.358 19.000 0.236 0.000 0.810 118 A HN 0.851 nan 8.150 nan 0.000 0.445 119 W N 0.615 122.009 121.300 0.156 0.000 2.355 119 W HA -0.165 4.495 4.660 0.000 0.000 0.309 119 W C 1.903 178.489 176.519 0.111 0.000 1.206 119 W CA 2.160 59.591 57.345 0.144 0.000 1.284 119 W CB -0.376 29.208 29.460 0.207 0.000 1.145 119 W HN 0.081 nan 8.180 nan 0.000 0.502 120 V N 1.075 121.127 119.914 0.230 0.000 2.469 120 V HA -0.354 3.766 4.120 0.000 0.000 0.251 120 V C 2.323 178.381 176.094 -0.060 0.000 1.064 120 V CA 2.336 64.630 62.300 -0.010 0.000 1.066 120 V CB -1.193 30.747 31.823 0.194 0.000 0.667 120 V HN 0.324 nan 8.190 nan 0.000 0.461 121 Q N 0.615 120.512 119.800 0.162 0.000 1.993 121 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 121 Q C 2.347 178.317 176.000 -0.049 0.000 0.984 121 Q CA 1.970 57.821 55.803 0.080 0.000 0.837 121 Q CB -0.308 28.489 28.738 0.098 0.000 0.902 121 Q HN 0.532 nan 8.270 nan 0.000 0.423 122 R N -0.244 120.206 120.500 -0.084 0.000 2.080 122 R HA -0.135 4.205 4.340 0.000 0.000 0.236 122 R C 2.279 178.444 176.300 -0.225 0.000 1.137 122 R CA 1.617 57.642 56.100 -0.123 0.000 0.943 122 R CB -0.617 29.620 30.300 -0.105 0.000 0.846 122 R HN 0.342 nan 8.270 nan 0.000 0.431 123 I N 1.450 121.759 120.570 -0.434 0.000 2.142 123 I HA -0.238 3.932 4.170 0.000 0.000 0.240 123 I C 2.284 178.176 176.117 -0.375 0.000 1.078 123 I CA 1.653 62.661 61.300 -0.486 0.000 1.343 123 I CB -1.202 36.266 38.000 -0.888 0.000 1.046 123 I HN 0.267 nan 8.210 nan 0.000 0.405 124 E N 0.043 119.975 120.200 -0.447 0.000 2.046 124 E HA -0.140 4.210 4.350 0.000 0.000 0.190 124 E C 2.354 178.710 176.600 -0.408 0.000 0.982 124 E CA 1.210 57.311 56.400 -0.499 0.000 0.800 124 E CB -0.226 29.034 29.700 -0.733 0.000 0.756 124 E HN 0.441 nan 8.360 nan 0.000 0.449 125 F N 0.774 120.607 119.950 -0.193 0.000 2.220 125 F HA 0.077 4.604 4.527 0.000 0.000 0.290 125 F C 2.564 178.280 175.800 -0.141 0.000 1.080 125 F CA 0.455 58.354 58.000 -0.168 0.000 1.318 125 F CB -0.025 38.855 39.000 -0.200 0.000 1.063 125 F HN -0.007 nan 8.300 nan 0.000 0.498 126 A N -0.092 122.755 122.820 0.045 0.000 1.970 126 A HA -0.059 4.261 4.320 0.000 0.000 0.216 126 A C 2.080 179.641 177.584 -0.038 0.000 1.170 126 A CA 1.209 53.240 52.037 -0.009 0.000 0.645 126 A CB -0.416 18.567 19.000 -0.027 0.000 0.816 126 A HN 0.316 nan 8.150 nan 0.000 0.447 127 R N -0.814 119.641 120.500 -0.076 0.000 2.121 127 R HA 0.279 4.619 4.340 0.000 0.000 0.206 127 R C 1.370 177.625 176.300 -0.076 0.000 1.094 127 R CA 0.413 56.466 56.100 -0.078 0.000 1.055 127 R CB -0.128 30.108 30.300 -0.108 0.000 0.964 127 R HN 0.406 nan 8.270 nan 0.000 0.473 128 L N 0.607 121.766 121.223 -0.106 0.000 2.599 128 L HA 0.255 4.595 4.340 0.000 0.000 0.230 128 L C 0.834 177.660 176.870 -0.073 0.000 1.141 128 L CA 0.492 55.272 54.840 -0.100 0.000 0.877 128 L CB 0.220 42.191 42.059 -0.147 0.000 1.009 128 L HN 0.597 nan 8.230 nan 0.000 0.447 129 G N 1.342 110.118 108.800 -0.040 0.000 2.283 129 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 129 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 129 G C 0.239 175.156 174.900 0.027 0.000 1.029 129 G CA -0.037 45.063 45.100 -0.000 0.000 0.840 129 G HN 0.277 nan 8.290 nan 0.000 0.505 130 L N 1.384 122.628 121.223 0.035 0.000 2.453 130 L HA 0.244 4.584 4.340 0.000 0.000 0.272 130 L C -1.003 176.026 176.870 0.265 0.000 1.182 130 L CA -1.594 53.294 54.840 0.081 0.000 0.858 130 L CB 0.402 42.389 42.059 -0.120 0.000 1.120 130 L HN 0.068 nan 8.230 nan 0.000 0.474 131 P HA -0.001 nan 4.420 nan 0.000 0.267 131 P C -0.859 176.608 177.300 0.278 0.000 1.209 131 P CA -0.207 63.011 63.100 0.196 0.000 0.763 131 P CB 0.458 32.237 31.700 0.131 0.000 0.816 132 K N 5.373 125.799 120.400 0.044 0.000 2.447 132 K HA 0.138 4.458 4.320 0.000 0.000 0.281 132 K C -1.725 174.848 176.600 -0.045 0.000 1.031 132 K CA -1.147 55.034 56.287 -0.176 0.000 1.019 132 K CB -0.149 32.101 32.500 -0.417 0.000 0.918 132 K HN 0.457 nan 8.250 nan 0.000 0.476 133 P HA 0.082 nan 4.420 nan 0.000 0.275 133 P C -0.227 176.999 177.300 -0.122 0.000 1.228 133 P CA -0.263 62.818 63.100 -0.032 0.000 0.786 133 P CB 0.852 32.562 31.700 0.017 0.000 0.927 134 D N 1.073 121.410 120.400 -0.104 0.000 2.123 134 D HA -0.040 4.600 4.640 0.000 0.000 0.200 134 D C 0.053 176.134 176.300 -0.365 0.000 0.976 134 D CA 1.689 55.570 54.000 -0.198 0.000 0.831 134 D CB -0.080 40.690 40.800 -0.050 0.000 0.974 134 D HN 0.468 nan 8.370 nan 0.000 0.469 135 W N 0.407 121.642 121.300 -0.109 0.000 2.915 135 W HA 0.439 5.099 4.660 0.000 0.000 0.337 135 W C -0.558 175.824 176.519 -0.228 0.000 1.102 135 W CA -0.734 56.535 57.345 -0.127 0.000 1.224 135 W CB 1.389 30.819 29.460 -0.051 0.000 1.416 135 W HN -0.393 nan 8.180 nan 0.000 0.503 136 Q N 2.080 121.791 119.800 -0.148 0.000 2.327 136 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 136 Q C -1.034 174.827 176.000 -0.232 0.000 1.022 136 Q CA -0.840 54.645 55.803 -0.531 0.000 0.773 136 Q CB 2.542 30.299 28.738 -1.636 0.000 1.251 136 Q HN 0.210 nan 8.270 nan 0.000 0.457 137 V N 4.087 123.969 119.914 -0.053 0.000 2.328 137 V HA 0.212 4.332 4.120 0.000 0.000 0.278 137 V C -0.510 175.654 176.094 0.117 0.000 1.021 137 V CA -0.662 61.691 62.300 0.088 0.000 0.838 137 V CB 1.086 32.934 31.823 0.043 0.000 0.999 137 V HN 0.578 nan 8.190 nan 0.000 0.447 138 L N 6.844 128.219 121.223 0.254 0.000 2.278 138 L HA 0.470 4.810 4.340 0.000 0.000 0.287 138 L C -0.363 176.529 176.870 0.036 0.000 1.072 138 L CA -0.137 54.789 54.840 0.144 0.000 0.819 138 L CB 1.085 43.262 42.059 0.196 0.000 1.176 138 L HN 0.611 nan 8.230 nan 0.000 0.435 139 L N 6.457 127.664 121.223 -0.026 0.000 2.334 139 L HA 0.565 4.905 4.340 0.000 0.000 0.286 139 L C 0.157 177.008 176.870 -0.030 0.000 1.108 139 L CA -0.111 54.718 54.840 -0.017 0.000 0.875 139 L CB 0.055 42.106 42.059 -0.014 0.000 1.246 139 L HN 0.766 nan 8.230 nan 0.000 0.439 140 A N 5.443 128.253 122.820 -0.015 0.000 2.362 140 A HA 0.638 4.958 4.320 0.000 0.000 0.276 140 A C -0.261 177.321 177.584 -0.004 0.000 1.153 140 A CA 0.144 52.173 52.037 -0.013 0.000 0.813 140 A CB 0.289 19.286 19.000 -0.005 0.000 1.081 140 A HN 1.051 nan 8.150 nan 0.000 0.507 141 V N 0.262 120.176 119.914 0.000 0.000 3.159 141 V HA 0.792 4.912 4.120 0.000 0.000 0.308 141 V C 0.208 176.307 176.094 0.007 0.000 1.190 141 V CA -0.406 61.898 62.300 0.006 0.000 1.037 141 V CB 1.233 33.062 31.823 0.011 0.000 1.060 141 V HN 1.139 nan 8.190 nan 0.000 0.437 142 S N 1.190 116.894 115.700 0.007 0.000 2.537 142 S HA 0.437 4.907 4.470 0.000 0.000 0.286 142 S C 1.436 176.042 174.600 0.011 0.000 1.299 142 S CA 0.241 58.445 58.200 0.007 0.000 1.067 142 S CB 0.800 64.004 63.200 0.006 0.000 0.864 142 S HN 1.871 nan 8.310 nan 0.000 0.494 143 A N 4.791 127.615 122.820 0.007 0.000 1.933 143 A HA -0.036 4.284 4.320 0.000 0.000 0.218 143 A C 1.907 179.499 177.584 0.013 0.000 1.175 143 A CA 1.763 53.805 52.037 0.010 0.000 0.628 143 A CB -0.784 18.216 19.000 0.000 0.000 0.814 143 A HN 0.870 nan 8.150 nan 0.000 0.444 144 E N -0.130 120.076 120.200 0.010 0.000 2.047 144 E HA -0.124 4.226 4.350 0.000 0.000 0.191 144 E C 1.967 178.576 176.600 0.015 0.000 0.987 144 E CA 0.830 57.237 56.400 0.012 0.000 0.799 144 E CB -0.382 29.323 29.700 0.009 0.000 0.752 144 E HN 0.457 nan 8.360 nan 0.000 0.449 145 L N 0.409 121.641 121.223 0.015 0.000 2.056 145 L HA -0.052 4.288 4.340 0.000 0.000 0.207 145 L C 2.022 178.906 176.870 0.023 0.000 1.078 145 L CA 2.041 56.891 54.840 0.016 0.000 0.749 145 L CB -0.974 41.093 42.059 0.013 0.000 0.901 145 L HN 0.178 nan 8.230 nan 0.000 0.433 146 A N -0.119 122.717 122.820 0.027 0.000 1.902 146 A HA -0.109 4.211 4.320 0.000 0.000 0.217 146 A C 2.348 179.958 177.584 0.042 0.000 1.181 146 A CA 1.541 53.601 52.037 0.038 0.000 0.623 146 A CB -1.254 17.773 19.000 0.044 0.000 0.818 146 A HN 0.505 nan 8.150 nan 0.000 0.443 147 G N -0.536 108.287 108.800 0.037 0.000 2.422 147 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 147 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 147 G C 1.455 176.376 174.900 0.035 0.000 1.146 147 G CA 1.339 46.462 45.100 0.039 0.000 0.769 147 G HN 0.552 nan 8.290 nan 0.000 0.547 148 E N 0.784 121.001 120.200 0.028 0.000 2.072 148 E HA -0.066 4.284 4.350 0.000 0.000 0.191 148 E C 2.634 179.250 176.600 0.027 0.000 0.985 148 E CA 0.744 57.159 56.400 0.025 0.000 0.801 148 E CB -0.173 29.539 29.700 0.020 0.000 0.750 148 E HN 0.220 nan 8.360 nan 0.000 0.452 149 R N 0.206 120.724 120.500 0.029 0.000 2.080 149 R HA -0.072 4.268 4.340 0.000 0.000 0.236 149 R C 2.588 178.910 176.300 0.036 0.000 1.137 149 R CA 1.569 57.688 56.100 0.031 0.000 0.943 149 R CB -1.085 29.235 30.300 0.033 0.000 0.846 149 R HN 0.172 nan 8.270 nan 0.000 0.431 150 S N 0.764 116.490 115.700 0.044 0.000 2.365 150 S HA -0.198 4.272 4.470 0.000 0.000 0.225 150 S C 1.940 176.566 174.600 0.044 0.000 1.039 150 S CA 1.612 59.842 58.200 0.050 0.000 1.033 150 S CB -0.296 62.941 63.200 0.062 0.000 0.887 150 S HN 0.374 nan 8.310 nan 0.000 0.447 151 R N 0.889 121.412 120.500 0.039 0.000 2.083 151 R HA -0.111 4.229 4.340 0.000 0.000 0.237 151 R C 2.416 178.733 176.300 0.029 0.000 1.137 151 R CA 1.679 57.800 56.100 0.034 0.000 0.951 151 R CB -0.825 29.494 30.300 0.030 0.000 0.851 151 R HN 0.439 nan 8.270 nan 0.000 0.434 152 G N -0.323 108.492 108.800 0.026 0.000 2.414 152 G HA2 -0.272 3.689 3.960 0.000 0.000 0.215 152 G HA3 -0.272 3.689 3.960 0.000 0.000 0.215 152 G C 1.647 176.560 174.900 0.021 0.000 1.188 152 G CA 0.826 45.938 45.100 0.021 0.000 0.783 152 G HN 0.523 nan 8.290 nan 0.000 0.537 153 R N 0.221 120.736 120.500 0.024 0.000 2.389 153 R HA 0.617 4.957 4.340 0.000 0.000 0.210 153 R C 1.508 177.823 176.300 0.025 0.000 1.157 153 R CA 1.634 57.748 56.100 0.024 0.000 1.169 153 R CB -1.162 29.154 30.300 0.028 0.000 1.004 153 R HN 0.774 nan 8.270 nan 0.000 0.482 154 A N -3.011 119.823 122.820 0.025 0.000 1.704 154 A HA 0.334 4.654 4.320 0.000 0.000 0.205 154 A C 2.170 179.766 177.584 0.020 0.000 1.837 154 A CA 0.967 53.020 52.037 0.026 0.000 1.364 154 A CB -0.324 18.700 19.000 0.040 0.000 1.377 154 A HN 0.712 nan 8.150 nan 0.000 0.390 155 Q N -0.154 119.659 119.800 0.021 0.000 2.439 155 Q HA 0.273 4.613 4.340 0.000 0.000 0.211 155 Q C 1.376 177.382 176.000 0.011 0.000 0.978 155 Q CA 2.134 57.947 55.803 0.017 0.000 0.897 155 Q CB -1.296 27.452 28.738 0.017 0.000 0.956 155 Q HN 1.157 nan 8.270 nan 0.000 0.483 162 R N 0.728 121.298 120.500 0.118 0.000 2.442 162 R HA 0.339 4.679 4.340 0.000 0.000 0.291 162 R C -0.368 175.966 176.300 0.056 0.000 1.069 162 R CA 0.164 56.318 56.100 0.091 0.000 1.022 162 R CB 0.321 30.659 30.300 0.063 0.000 0.976 162 R HN 0.851 nan 8.270 nan 0.000 0.443 163 D N 1.354 121.701 120.400 -0.088 0.000 2.433 163 D HA 0.001 4.641 4.640 0.000 0.000 0.255 163 D C 0.534 176.771 176.300 -0.105 0.000 1.226 163 D CA -0.579 53.213 54.000 -0.347 0.000 1.015 163 D CB 0.482 40.906 40.800 -0.626 0.000 1.091 163 D HN 0.211 nan 8.370 nan 0.000 0.527 164 N N -0.881 117.762 118.700 -0.096 0.000 2.223 164 N HA -0.162 4.578 4.740 0.000 0.000 0.185 164 N C 1.363 177.020 175.510 0.244 0.000 1.016 164 N CA 1.004 54.097 53.050 0.071 0.000 0.863 164 N CB -0.369 38.172 38.487 0.091 0.000 0.983 164 N HN 0.425 nan 8.380 nan 0.000 0.429 165 Y N 1.528 121.826 120.300 -0.004 0.000 2.243 165 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 165 Y C 2.279 178.216 175.900 0.062 0.000 1.124 165 Y CA 0.150 58.279 58.100 0.049 0.000 1.159 165 Y CB -0.595 37.889 38.460 0.040 0.000 1.008 165 Y HN 0.140 nan 8.280 nan 0.000 0.527 166 E N -0.179 120.142 120.200 0.202 0.000 2.110 166 E HA -0.203 4.147 4.350 0.000 0.000 0.193 166 E C 2.425 179.084 176.600 0.100 0.000 0.988 166 E CA 1.380 57.860 56.400 0.133 0.000 0.804 166 E CB -0.028 29.724 29.700 0.087 0.000 0.745 166 E HN 0.407 nan 8.360 nan 0.000 0.458 167 R N 1.348 121.900 120.500 0.087 0.000 2.313 167 R HA -0.029 4.311 4.340 0.000 0.000 0.199 167 R C 0.705 177.043 176.300 0.062 0.000 0.958 167 R CA 0.849 56.989 56.100 0.066 0.000 1.047 167 R CB -0.401 29.933 30.300 0.057 0.000 0.955 167 R HN -0.031 nan 8.270 nan 0.000 0.481 168 D N 0.050 120.494 120.400 0.073 0.000 2.499 168 D HA 0.450 5.091 4.640 0.000 0.000 0.225 168 D C 1.170 177.486 176.300 0.026 0.000 1.124 168 D CA 0.295 54.322 54.000 0.047 0.000 0.938 168 D CB 0.980 41.806 40.800 0.043 0.000 1.014 168 D HN 0.214 nan 8.370 nan 0.000 0.517 169 A N 3.672 126.505 122.820 0.022 0.000 1.940 169 A HA -0.201 4.119 4.320 0.000 0.000 0.219 169 A C 1.893 179.469 177.584 -0.013 0.000 1.176 169 A CA 1.299 53.343 52.037 0.011 0.000 0.631 169 A CB -0.188 18.820 19.000 0.014 0.000 0.814 169 A HN 0.595 nan 8.150 nan 0.000 0.446 170 E N -0.940 119.248 120.200 -0.020 0.000 2.106 170 E HA -0.146 4.204 4.350 0.000 0.000 0.192 170 E C 1.956 178.497 176.600 -0.099 0.000 0.984 170 E CA 1.041 57.415 56.400 -0.044 0.000 0.806 170 E CB -0.235 29.452 29.700 -0.022 0.000 0.750 170 E HN 0.537 nan 8.360 nan 0.000 0.458 171 L N 1.426 122.586 121.223 -0.104 0.000 2.017 171 L HA -0.222 4.118 4.340 0.000 0.000 0.208 171 L C 2.137 178.898 176.870 -0.183 0.000 1.073 171 L CA 1.771 56.508 54.840 -0.172 0.000 0.745 171 L CB -0.349 41.621 42.059 -0.148 0.000 0.894 171 L HN 0.002 nan 8.230 nan 0.000 0.432 172 Q N -0.486 119.257 119.800 -0.096 0.000 2.124 172 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 172 Q C 2.239 178.176 176.000 -0.105 0.000 0.977 172 Q CA 1.922 57.678 55.803 -0.079 0.000 0.850 172 Q CB -0.411 28.333 28.738 0.011 0.000 0.901 172 Q HN 0.680 nan 8.270 nan 0.000 0.429 173 Q N 1.042 120.789 119.800 -0.087 0.000 2.046 173 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 173 Q C 1.951 177.878 176.000 -0.121 0.000 0.975 173 Q CA 1.545 57.301 55.803 -0.079 0.000 0.836 173 Q CB -0.068 28.636 28.738 -0.058 0.000 0.896 173 Q HN 0.236 nan 8.270 nan 0.000 0.428 174 R N -0.706 119.694 120.500 -0.167 0.000 2.096 174 R HA -0.072 4.268 4.340 0.000 0.000 0.235 174 R C 2.292 178.431 176.300 -0.268 0.000 1.127 174 R CA 1.694 57.669 56.100 -0.209 0.000 0.968 174 R CB -0.486 29.654 30.300 -0.267 0.000 0.861 174 R HN 0.323 nan 8.270 nan 0.000 0.440 175 T N -0.055 114.289 114.554 -0.350 0.000 2.788 175 T HA -0.103 4.247 4.350 0.000 0.000 0.268 175 T C 1.882 176.392 174.700 -0.316 0.000 1.044 175 T CA 1.465 63.248 62.100 -0.529 0.000 1.139 175 T CB -0.390 67.956 68.868 -0.870 0.000 0.867 175 T HN 0.526 nan 8.240 nan 0.000 0.454 176 G N 0.970 109.692 108.800 -0.130 0.000 2.408 176 G HA2 -0.013 3.947 3.960 0.000 0.000 0.217 176 G HA3 -0.013 3.947 3.960 0.000 0.000 0.217 176 G C 1.798 176.692 174.900 -0.011 0.000 1.150 176 G CA 0.837 45.952 45.100 0.025 0.000 0.776 176 G HN 0.574 nan 8.290 nan 0.000 0.542 177 A N 0.160 122.929 122.820 -0.084 0.000 1.898 177 A HA 0.129 4.449 4.320 0.000 0.000 0.216 177 A C 2.587 180.097 177.584 -0.123 0.000 1.181 177 A CA 1.691 53.674 52.037 -0.090 0.000 0.620 177 A CB -0.548 18.394 19.000 -0.097 0.000 0.819 177 A HN 0.237 nan 8.150 nan 0.000 0.442 178 V N -1.409 118.390 119.914 -0.192 0.000 2.343 178 V HA -0.304 3.816 4.120 0.000 0.000 0.247 178 V C 2.295 178.246 176.094 -0.238 0.000 1.051 178 V CA 1.899 64.049 62.300 -0.249 0.000 1.036 178 V CB -1.157 30.453 31.823 -0.356 0.000 0.654 178 V HN 0.677 nan 8.190 nan 0.000 0.451 179 Y N 0.490 120.633 120.300 -0.262 0.000 2.114 179 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 179 Y C 2.607 178.294 175.900 -0.356 0.000 1.165 179 Y CA 1.305 59.235 58.100 -0.283 0.000 1.148 179 Y CB -0.375 37.991 38.460 -0.156 0.000 0.972 179 Y HN 0.248 nan 8.280 nan 0.000 0.504 180 A N 0.175 122.955 122.820 -0.068 0.000 1.908 180 A HA -0.249 4.071 4.320 0.000 0.000 0.218 180 A C 1.960 179.431 177.584 -0.187 0.000 1.181 180 A CA 2.032 53.994 52.037 -0.125 0.000 0.627 180 A CB -0.634 18.322 19.000 -0.072 0.000 0.818 180 A HN 0.549 nan 8.150 nan 0.000 0.445 181 E N -0.219 119.875 120.200 -0.177 0.000 2.072 181 E HA -0.137 4.213 4.350 0.000 0.000 0.191 181 E C 1.999 178.458 176.600 -0.234 0.000 0.985 181 E CA 1.116 57.415 56.400 -0.168 0.000 0.801 181 E CB -0.306 29.310 29.700 -0.140 0.000 0.750 181 E HN 0.643 nan 8.360 nan 0.000 0.452 182 L N 0.646 121.660 121.223 -0.349 0.000 2.017 182 L HA -0.203 4.137 4.340 0.000 0.000 0.208 182 L C 2.646 179.036 176.870 -0.800 0.000 1.073 182 L CA 1.150 55.724 54.840 -0.443 0.000 0.745 182 L CB -0.559 41.184 42.059 -0.527 0.000 0.894 182 L HN 0.146 nan 8.230 nan 0.000 0.432 183 A N 0.019 122.131 122.820 -1.180 0.000 1.902 183 A HA -0.141 4.179 4.320 0.000 0.000 0.217 183 A C 2.531 179.869 177.584 -0.409 0.000 1.181 183 A CA 1.661 52.961 52.037 -1.229 0.000 0.623 183 A CB -0.718 17.909 19.000 -0.620 0.000 0.818 183 A HN 0.400 nan 8.150 nan 0.000 0.443 184 A N 0.177 122.844 122.820 -0.255 0.000 1.972 184 A HA -0.192 4.128 4.320 0.000 0.000 0.219 184 A C 2.084 179.638 177.584 -0.049 0.000 1.169 184 A CA 1.701 53.678 52.037 -0.099 0.000 0.635 184 A CB -0.549 18.403 19.000 -0.080 0.000 0.810 184 A HN 0.804 nan 8.150 nan 0.000 0.446 185 Q N -1.775 117.989 119.800 -0.059 0.000 2.319 185 Q HA 0.390 4.730 4.340 0.000 0.000 0.202 185 Q C 0.814 176.866 176.000 0.086 0.000 0.896 185 Q CA 0.465 56.281 55.803 0.023 0.000 0.942 185 Q CB -0.243 28.522 28.738 0.046 0.000 1.083 185 Q HN 0.886 nan 8.270 nan 0.000 0.510 186 G N 1.699 110.561 108.800 0.103 0.000 2.272 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 186 G C -0.628 174.493 174.900 0.369 0.000 1.067 186 G CA 0.088 45.356 45.100 0.279 0.000 0.902 186 G HN 0.605 nan 8.290 nan 0.000 0.500 187 W N 0.196 121.637 121.300 0.235 0.000 2.381 187 W HA 0.425 5.085 4.660 0.000 0.000 0.321 187 W C 1.284 178.063 176.519 0.433 0.000 1.407 187 W CA 1.036 58.549 57.345 0.279 0.000 1.274 187 W CB 0.335 29.926 29.460 0.218 0.000 1.310 187 W HN 1.388 nan 8.180 nan 0.000 0.551 188 G N 3.308 111.987 108.800 -0.202 0.000 2.184 188 G HA2 0.072 4.032 3.960 0.000 0.000 0.264 188 G HA3 0.072 4.032 3.960 0.000 0.000 0.264 188 G C 0.484 175.266 174.900 -0.197 0.000 0.975 188 G CA 0.201 45.089 45.100 -0.353 0.000 0.642 188 G HN 1.877 nan 8.290 nan 0.000 0.536 189 G N -2.187 106.605 108.800 -0.013 0.000 2.302 189 G HA2 0.622 4.582 3.960 0.000 0.000 0.276 189 G HA3 0.622 4.582 3.960 0.000 0.000 0.276 189 G C -0.264 174.672 174.900 0.061 0.000 1.316 189 G CA 0.816 45.871 45.100 -0.075 0.000 0.988 189 G HN 1.960 nan 8.290 nan 0.000 0.479 190 R N -1.426 119.004 120.500 -0.116 0.000 2.390 190 R HA 0.622 4.962 4.340 0.000 0.000 0.291 190 R C -0.440 175.910 176.300 0.083 0.000 1.070 190 R CA 0.325 56.391 56.100 -0.056 0.000 1.014 190 R CB 0.131 30.173 30.300 -0.431 0.000 1.007 190 R HN 0.869 nan 8.270 nan 0.000 0.466 191 W N 0.510 121.892 121.300 0.137 0.000 2.736 191 W HA 0.756 5.416 4.660 0.000 0.000 0.355 191 W C -0.217 176.488 176.519 0.310 0.000 1.102 191 W CA -0.701 56.788 57.345 0.239 0.000 1.164 191 W CB 1.764 31.331 29.460 0.178 0.000 1.422 191 W HN 0.506 nan 8.180 nan 0.000 0.572 192 L N 1.946 123.488 121.223 0.533 0.000 2.470 192 L HA 0.556 4.896 4.340 0.000 0.000 0.268 192 L C -1.442 175.583 176.870 0.258 0.000 0.964 192 L CA -0.919 54.120 54.840 0.331 0.000 0.839 192 L CB 1.619 43.795 42.059 0.196 0.000 1.276 192 L HN 0.101 nan 8.230 nan 0.000 0.403 193 V N 5.224 125.248 119.914 0.182 0.000 2.370 193 V HA 0.522 4.642 4.120 0.000 0.000 0.279 193 V C -0.013 176.119 176.094 0.064 0.000 1.029 193 V CA -0.488 61.886 62.300 0.123 0.000 0.870 193 V CB 1.627 33.503 31.823 0.088 0.000 0.984 193 V HN 0.520 nan 8.190 nan 0.000 0.451 194 V N 2.467 122.406 119.914 0.042 0.000 3.074 194 V HA 1.072 5.192 4.120 0.000 0.000 0.314 194 V C 0.277 176.374 176.094 0.004 0.000 1.117 194 V CA -0.295 62.012 62.300 0.012 0.000 1.014 194 V CB 1.814 33.633 31.823 -0.007 0.000 1.057 194 V HN 0.836 nan 8.190 nan 0.000 0.438 195 G N -0.374 108.423 108.800 -0.005 0.000 2.613 195 G HA2 0.622 4.582 3.960 0.000 0.000 0.303 195 G HA3 0.622 4.582 3.960 0.000 0.000 0.303 195 G C 0.787 175.681 174.900 -0.010 0.000 1.312 195 G CA -0.331 44.766 45.100 -0.006 0.000 1.036 195 G HN 1.508 nan 8.290 nan 0.000 0.513 196 A N -0.377 122.439 122.820 -0.007 0.000 1.969 196 A HA 0.023 4.343 4.320 0.000 0.000 0.218 196 A C 1.675 179.251 177.584 -0.013 0.000 1.169 196 A CA 2.045 54.077 52.037 -0.008 0.000 0.635 196 A CB -0.256 18.742 19.000 -0.003 0.000 0.810 196 A HN 0.581 nan 8.150 nan 0.000 0.445 197 D N -0.444 119.948 120.400 -0.014 0.000 2.325 197 D HA 0.109 4.749 4.640 0.000 0.000 0.225 197 D C 0.452 176.737 176.300 -0.025 0.000 1.096 197 D CA -0.210 53.780 54.000 -0.017 0.000 0.844 197 D CB -0.955 39.836 40.800 -0.014 0.000 0.925 197 D HN 0.121 nan 8.370 nan 0.000 0.513 198 V N 1.075 120.972 119.914 -0.029 0.000 2.788 198 V HA -0.055 4.065 4.120 0.000 0.000 0.307 198 V C -0.130 175.933 176.094 -0.052 0.000 1.069 198 V CA -0.034 62.241 62.300 -0.040 0.000 1.173 198 V CB 0.547 32.343 31.823 -0.046 0.000 0.925 198 V HN 0.125 nan 8.190 nan 0.000 0.492 199 D N 7.288 127.653 120.400 -0.058 0.000 2.339 199 D HA 0.311 4.951 4.640 0.000 0.000 0.256 199 D C -1.539 174.703 176.300 -0.097 0.000 1.214 199 D CA -1.276 52.683 54.000 -0.067 0.000 0.877 199 D CB 1.682 42.446 40.800 -0.060 0.000 1.111 199 D HN 0.375 nan 8.370 nan 0.000 0.478 200 P HA -0.138 nan 4.420 nan 0.000 0.213 200 P C 1.425 178.610 177.300 -0.191 0.000 1.176 200 P CA 1.547 64.561 63.100 -0.145 0.000 0.919 200 P CB -0.004 31.627 31.700 -0.115 0.000 0.791 201 G N -0.655 108.056 108.800 -0.149 0.000 2.469 201 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 201 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 201 G C 1.875 176.678 174.900 -0.161 0.000 1.150 201 G CA 1.914 46.923 45.100 -0.152 0.000 0.763 201 G HN 0.376 nan 8.290 nan 0.000 0.561 202 R N -0.043 120.377 120.500 -0.132 0.000 2.075 202 R HA 0.198 4.538 4.340 0.000 0.000 0.232 202 R C 2.480 178.683 176.300 -0.162 0.000 1.126 202 R CA 1.663 57.691 56.100 -0.120 0.000 0.963 202 R CB -1.164 29.083 30.300 -0.088 0.000 0.858 202 R HN 0.442 nan 8.270 nan 0.000 0.435 203 L N 0.329 121.434 121.223 -0.196 0.000 2.046 203 L HA 0.062 4.402 4.340 0.000 0.000 0.208 203 L C 2.770 179.432 176.870 -0.346 0.000 1.077 203 L CA 2.144 56.839 54.840 -0.241 0.000 0.747 203 L CB -0.860 41.064 42.059 -0.225 0.000 0.896 203 L HN 0.441 nan 8.230 nan 0.000 0.432 204 A N -0.426 122.105 122.820 -0.481 0.000 1.877 204 A HA -0.134 4.186 4.320 0.000 0.000 0.216 204 A C 2.466 179.881 177.584 -0.280 0.000 1.186 204 A CA 2.008 53.594 52.037 -0.753 0.000 0.620 204 A CB -1.283 17.159 19.000 -0.930 0.000 0.822 204 A HN 0.573 nan 8.150 nan 0.000 0.443 205 A N -1.040 121.666 122.820 -0.189 0.000 1.940 205 A HA -0.099 4.221 4.320 0.000 0.000 0.219 205 A C 2.289 179.824 177.584 -0.082 0.000 1.176 205 A CA 2.372 54.359 52.037 -0.082 0.000 0.631 205 A CB -1.233 17.725 19.000 -0.071 0.000 0.814 205 A HN 0.465 nan 8.150 nan 0.000 0.446 206 T N 0.467 114.930 114.554 -0.151 0.000 2.737 206 T HA -0.065 4.285 4.350 0.000 0.000 0.265 206 T C 1.842 176.357 174.700 -0.309 0.000 1.038 206 T CA 1.482 63.469 62.100 -0.188 0.000 1.144 206 T CB -0.388 68.343 68.868 -0.228 0.000 0.866 206 T HN 0.384 nan 8.240 nan 0.000 0.434 207 L N 0.322 121.301 121.223 -0.407 0.000 1.994 207 L HA 0.098 4.438 4.340 0.000 0.000 0.208 207 L C 1.594 178.384 176.870 -0.133 0.000 1.071 207 L CA 0.793 55.261 54.840 -0.621 0.000 0.745 207 L CB -0.538 41.330 42.059 -0.318 0.000 0.892 207 L HN 0.232 nan 8.230 nan 0.000 0.431 208 A N 0.000 122.883 122.820 0.105 0.000 2.254 208 A HA 0.000 4.320 4.320 0.000 0.000 0.244 208 A CA 0.000 52.134 52.037 0.162 0.000 0.836 208 A CB 0.000 19.142 19.000 0.236 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486