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 2bbz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDSKEVPSLP FLRHLLEELD SHEDSLLLFL CHDAAPGCTT VTQALCSLSQ DATA SEQUENCE QRKLTLAALV EMLYVLQRMD LLKSRFGLSK EGAEQLLGTS FLTRYRKLMV DATA SEQUENCE CVGEELDSSE LRALRLFACN LNPSLSTALS ESSRFVELVL ALENVGLVSP DATA SEQUENCE SSVSVLADML RTLRRLDLCQ QLVEYEQQEQ ARYRYCYAAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 D N 0.851 121.263 120.400 0.020 0.000 2.689 3 D HA 0.506 5.146 4.640 -0.000 0.000 0.255 3 D C -0.435 175.877 176.300 0.020 0.000 1.113 3 D CA -0.374 53.636 54.000 0.017 0.000 1.115 3 D CB 1.096 41.906 40.800 0.015 0.000 1.334 3 D HN 0.187 nan 8.370 nan 0.000 0.621 4 S N -0.690 115.018 115.700 0.013 0.000 2.743 4 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 4 S C 0.991 175.601 174.600 0.017 0.000 0.950 4 S CA 0.039 58.243 58.200 0.008 0.000 0.976 4 S CB -0.267 62.926 63.200 -0.012 0.000 0.779 4 S HN 0.314 nan 8.310 nan 0.000 0.487 5 K N -0.216 120.204 120.400 0.032 0.000 2.533 5 K HA 0.344 4.664 4.320 -0.000 0.000 0.202 5 K C -0.114 176.525 176.600 0.065 0.000 1.096 5 K CA -0.217 56.099 56.287 0.048 0.000 1.056 5 K CB 0.506 33.028 32.500 0.036 0.000 0.890 5 K HN -0.057 nan 8.250 nan 0.000 0.552 6 E N 0.668 120.908 120.200 0.066 0.000 2.703 6 E HA 0.143 4.493 4.350 -0.000 0.000 0.214 6 E C -0.816 175.831 176.600 0.078 0.000 0.944 6 E CA -0.014 56.430 56.400 0.073 0.000 1.299 6 E CB 1.873 31.605 29.700 0.055 0.000 1.189 6 E HN 0.046 nan 8.360 nan 0.000 0.597 7 V N 3.267 123.229 119.914 0.080 0.000 2.509 7 V HA 0.321 4.441 4.120 -0.000 0.000 0.289 7 V C -2.481 173.680 176.094 0.113 0.000 1.026 7 V CA -1.492 60.858 62.300 0.083 0.000 0.872 7 V CB 2.030 33.886 31.823 0.056 0.000 1.017 7 V HN -0.058 nan 8.190 nan 0.000 0.436 8 P HA 0.452 nan 4.420 nan 0.000 0.274 8 P C 0.058 177.517 177.300 0.265 0.000 1.256 8 P CA -0.115 63.156 63.100 0.283 0.000 0.795 8 P CB 0.671 32.578 31.700 0.345 0.000 1.038 9 S N -0.450 115.532 115.700 0.470 0.000 2.671 9 S HA 0.316 4.786 4.470 -0.000 0.000 0.272 9 S C 1.173 175.860 174.600 0.146 0.000 1.174 9 S CA -0.539 57.857 58.200 0.327 0.000 1.004 9 S CB 0.122 63.602 63.200 0.467 0.000 1.077 9 S HN 0.314 nan 8.310 nan 0.000 0.553 10 L N 0.407 121.683 121.223 0.088 0.000 2.526 10 L HA 0.156 4.496 4.340 -0.000 0.000 0.210 10 L C -1.271 175.576 176.870 -0.038 0.000 1.048 10 L CA -0.039 54.789 54.840 -0.019 0.000 0.852 10 L CB -1.044 41.014 42.059 -0.001 0.000 1.128 10 L HN 0.404 nan 8.230 nan 0.000 0.482 11 P HA -0.182 nan 4.420 nan 0.000 0.217 11 P C 1.492 178.906 177.300 0.189 0.000 1.150 11 P CA 1.332 64.491 63.100 0.099 0.000 0.832 11 P CB -0.005 31.785 31.700 0.149 0.000 0.787 12 F N -0.424 119.599 119.950 0.122 0.000 2.367 12 F HA 0.039 4.566 4.527 0.000 0.000 0.298 12 F C 1.855 177.729 175.800 0.124 0.000 1.094 12 F CA 0.429 58.517 58.000 0.148 0.000 1.409 12 F CB -1.264 37.762 39.000 0.043 0.000 1.064 12 F HN -0.221 nan 8.300 nan 0.000 0.528 13 L N 0.766 121.412 121.223 -0.962 0.000 1.989 13 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 13 L C 2.684 179.372 176.870 -0.303 0.000 1.071 13 L CA 1.590 55.962 54.840 -0.780 0.000 0.749 13 L CB -0.473 41.262 42.059 -0.539 0.000 0.890 13 L HN 0.061 nan 8.230 nan 0.000 0.431 14 R N -0.570 119.793 120.500 -0.229 0.000 2.139 14 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 14 R C 2.266 178.452 176.300 -0.190 0.000 1.145 14 R CA 1.547 57.526 56.100 -0.201 0.000 0.976 14 R CB -0.642 29.509 30.300 -0.249 0.000 0.866 14 R HN 0.571 nan 8.270 nan 0.000 0.449 15 H N -1.314 117.740 119.070 -0.026 0.000 2.535 15 H HA 0.015 4.571 4.556 -0.000 0.000 0.273 15 H C 1.527 176.891 175.328 0.059 0.000 0.983 15 H CA 0.870 56.940 56.048 0.036 0.000 1.238 15 H CB 0.250 30.062 29.762 0.084 0.000 1.412 15 H HN 0.114 nan 8.280 nan 0.000 0.562 16 L N 0.499 121.798 121.223 0.126 0.000 2.145 16 L HA -0.013 4.327 4.340 -0.000 0.000 0.201 16 L C 1.986 178.904 176.870 0.079 0.000 1.075 16 L CA 0.860 55.787 54.840 0.146 0.000 0.773 16 L CB -0.612 41.542 42.059 0.158 0.000 0.936 16 L HN 0.066 nan 8.230 nan 0.000 0.451 17 L N -0.176 121.055 121.223 0.012 0.000 2.651 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.236 17 L C 1.933 178.812 176.870 0.015 0.000 1.173 17 L CA 1.431 56.273 54.840 0.003 0.000 0.843 17 L CB -0.793 41.245 42.059 -0.034 0.000 0.964 17 L HN 0.439 nan 8.230 nan 0.000 0.454 18 E N -0.756 119.465 120.200 0.036 0.000 2.075 18 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 18 E C 1.611 178.244 176.600 0.055 0.000 0.969 18 E CA 0.676 57.101 56.400 0.042 0.000 0.815 18 E CB -0.010 29.728 29.700 0.063 0.000 0.776 18 E HN 0.570 nan 8.360 nan 0.000 0.457 19 E N 0.489 120.734 120.200 0.074 0.000 2.516 19 E HA -0.025 4.325 4.350 -0.000 0.000 0.199 19 E C -0.086 176.549 176.600 0.059 0.000 1.069 19 E CA 0.133 56.574 56.400 0.069 0.000 0.876 19 E CB 0.170 29.921 29.700 0.084 0.000 0.843 19 E HN 0.166 nan 8.360 nan 0.000 0.530 20 L N 2.713 123.968 121.223 0.053 0.000 2.261 20 L HA 0.110 4.450 4.340 -0.000 0.000 0.289 20 L C 0.356 177.250 176.870 0.040 0.000 1.059 20 L CA -0.904 53.963 54.840 0.046 0.000 0.816 20 L CB 0.506 42.589 42.059 0.040 0.000 1.191 20 L HN 0.082 nan 8.230 nan 0.000 0.431 21 D N 1.020 121.448 120.400 0.047 0.000 2.192 21 D HA -0.158 4.482 4.640 -0.000 0.000 0.238 21 D C 1.224 177.555 176.300 0.052 0.000 1.348 21 D CA 0.054 54.084 54.000 0.050 0.000 0.938 21 D CB 0.433 41.270 40.800 0.061 0.000 1.256 21 D HN 0.342 nan 8.370 nan 0.000 0.529 22 S N -2.161 113.575 115.700 0.059 0.000 2.436 22 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 22 S C 1.703 176.348 174.600 0.075 0.000 1.014 22 S CA 1.060 59.292 58.200 0.054 0.000 0.950 22 S CB -0.601 62.627 63.200 0.046 0.000 0.784 22 S HN 0.583 nan 8.310 nan 0.000 0.504 23 H N 1.398 120.463 119.070 -0.007 0.000 2.284 23 H HA 0.141 4.697 4.556 -0.000 0.000 0.304 23 H C 1.850 177.170 175.328 -0.014 0.000 1.069 23 H CA 2.142 58.181 56.048 -0.014 0.000 1.327 23 H CB -0.333 29.418 29.762 -0.018 0.000 1.387 23 H HN 0.466 nan 8.280 nan 0.000 0.498 24 E N -0.315 119.885 120.200 0.001 0.000 2.463 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 24 E C 0.909 177.475 176.600 -0.056 0.000 1.045 24 E CA 0.890 57.253 56.400 -0.061 0.000 0.872 24 E CB 0.105 29.815 29.700 0.016 0.000 0.797 24 E HN 0.625 nan 8.360 nan 0.000 0.538 25 D N -0.257 120.120 120.400 -0.039 0.000 2.255 25 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 25 D C 1.871 178.151 176.300 -0.033 0.000 0.997 25 D CA 0.889 54.877 54.000 -0.020 0.000 0.906 25 D CB -0.311 40.488 40.800 -0.001 0.000 1.047 25 D HN -0.095 nan 8.370 nan 0.000 0.458 26 S N -0.414 115.257 115.700 -0.048 0.000 2.419 26 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 26 S C 1.855 176.412 174.600 -0.073 0.000 1.019 26 S CA 0.668 58.840 58.200 -0.046 0.000 0.982 26 S CB -0.301 62.868 63.200 -0.052 0.000 0.789 26 S HN 0.187 nan 8.310 nan 0.000 0.490 27 L N 0.554 121.683 121.223 -0.157 0.000 2.072 27 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 27 L C 2.160 179.000 176.870 -0.049 0.000 1.079 27 L CA 1.241 55.966 54.840 -0.191 0.000 0.752 27 L CB -0.399 41.450 42.059 -0.349 0.000 0.906 27 L HN 0.392 nan 8.230 nan 0.000 0.436 28 L N -0.626 120.577 121.223 -0.033 0.000 2.093 28 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 28 L C 2.247 179.152 176.870 0.058 0.000 1.085 28 L CA 1.817 56.666 54.840 0.014 0.000 0.755 28 L CB -0.699 41.365 42.059 0.008 0.000 0.904 28 L HN 0.433 nan 8.230 nan 0.000 0.435 29 L N -0.993 120.264 121.223 0.056 0.000 2.042 29 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 29 L C 2.328 179.266 176.870 0.113 0.000 1.076 29 L CA 2.269 57.155 54.840 0.077 0.000 0.749 29 L CB -1.388 40.704 42.059 0.055 0.000 0.893 29 L HN 0.331 nan 8.230 nan 0.000 0.432 30 F N 0.296 120.214 119.950 -0.052 0.000 2.026 30 F HA -0.252 4.275 4.527 -0.000 0.000 0.296 30 F C 2.227 178.003 175.800 -0.041 0.000 1.133 30 F CA 2.135 60.090 58.000 -0.075 0.000 1.188 30 F CB -0.581 38.330 39.000 -0.147 0.000 0.968 30 F HN 0.069 nan 8.300 nan 0.000 0.476 31 L N 0.276 121.595 121.223 0.159 0.000 2.386 31 L HA -0.261 4.079 4.340 -0.000 0.000 0.220 31 L C 0.392 177.169 176.870 -0.156 0.000 1.115 31 L CA 1.265 56.088 54.840 -0.029 0.000 0.780 31 L CB -0.775 41.286 42.059 0.003 0.000 0.902 31 L HN 0.605 nan 8.230 nan 0.000 0.442 32 C N -3.945 115.336 119.300 -0.032 0.000 3.287 32 C HA 0.401 4.861 4.460 -0.000 0.000 0.260 32 C C 0.491 175.556 174.990 0.124 0.000 1.133 32 C CA -0.826 58.274 59.018 0.137 0.000 1.402 32 C CB -0.501 27.474 27.740 0.391 0.000 1.832 32 C HN 0.412 nan 8.230 nan 0.000 0.509 33 H N -0.389 118.628 119.070 -0.088 0.000 3.233 33 H HA 0.315 4.871 4.556 -0.000 0.000 0.263 33 H C 0.935 176.226 175.328 -0.061 0.000 1.168 33 H CA 0.516 56.509 56.048 -0.092 0.000 1.159 33 H CB 0.444 30.092 29.762 -0.190 0.000 1.593 33 H HN 0.494 nan 8.280 nan 0.000 0.580 34 D N -0.313 120.006 120.400 -0.135 0.000 2.392 34 D HA 0.209 4.849 4.640 -0.000 0.000 0.206 34 D C 1.482 177.749 176.300 -0.055 0.000 1.046 34 D CA 0.880 54.795 54.000 -0.142 0.000 0.865 34 D CB 0.800 41.570 40.800 -0.050 0.000 0.969 34 D HN 0.494 nan 8.370 nan 0.000 0.509 35 A N 0.482 123.314 122.820 0.021 0.000 2.013 35 A HA 0.464 4.784 4.320 -0.000 0.000 0.204 35 A C 1.470 179.002 177.584 -0.087 0.000 1.262 35 A CA 0.532 52.551 52.037 -0.030 0.000 0.800 35 A CB 0.422 19.369 19.000 -0.089 0.000 0.909 35 A HN 0.089 nan 8.150 nan 0.000 0.472 36 A N 1.456 124.246 122.820 -0.051 0.000 3.257 36 A HA 0.535 4.855 4.320 -0.000 0.000 0.308 36 A C -2.508 175.049 177.584 -0.045 0.000 1.175 36 A CA -1.396 50.611 52.037 -0.050 0.000 1.018 36 A CB -0.427 18.560 19.000 -0.022 0.000 1.088 36 A HN 0.259 nan 8.150 nan 0.000 0.567 37 P HA 0.109 nan 4.420 nan 0.000 0.255 37 P C 1.008 178.286 177.300 -0.038 0.000 1.173 37 P CA 2.126 65.156 63.100 -0.116 0.000 0.780 37 P CB 0.431 32.050 31.700 -0.134 0.000 0.758 38 G N 2.864 111.675 108.800 0.018 0.000 2.493 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 38 G C 0.286 175.212 174.900 0.042 0.000 1.109 38 G CA -0.136 44.986 45.100 0.036 0.000 0.689 38 G HN 0.649 nan 8.290 nan 0.000 0.516 39 C N 2.286 121.604 119.300 0.029 0.000 2.591 39 C HA 0.437 4.897 4.460 -0.000 0.000 0.391 39 C C 1.956 176.967 174.990 0.036 0.000 1.324 39 C CA 1.185 60.218 59.018 0.025 0.000 1.675 39 C CB 0.242 27.994 27.740 0.020 0.000 2.600 39 C HN 0.723 nan 8.230 nan 0.000 0.609 40 T N 0.756 115.324 114.554 0.024 0.000 3.066 40 T HA 0.104 4.454 4.350 -0.000 0.000 0.176 40 T C 0.532 175.243 174.700 0.018 0.000 0.826 40 T CA -0.035 62.078 62.100 0.022 0.000 1.280 40 T CB -0.542 68.334 68.868 0.014 0.000 2.214 40 T HN 0.744 nan 8.240 nan 0.000 0.399 41 T N 2.700 117.260 114.554 0.010 0.000 2.870 41 T HA -0.041 4.309 4.350 -0.000 0.000 0.311 41 T C 1.651 176.357 174.700 0.009 0.000 1.052 41 T CA 0.020 62.123 62.100 0.006 0.000 1.131 41 T CB 0.225 69.092 68.868 -0.001 0.000 1.082 41 T HN 0.159 nan 8.240 nan 0.000 0.511 42 V N 3.394 123.312 119.914 0.008 0.000 2.380 42 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 42 V C 2.682 178.779 176.094 0.006 0.000 1.063 42 V CA 2.421 64.728 62.300 0.013 0.000 1.055 42 V CB -1.146 30.682 31.823 0.009 0.000 0.657 42 V HN 1.058 nan 8.190 nan 0.000 0.455 43 T N -1.150 113.400 114.554 -0.007 0.000 2.652 43 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 43 T C 1.979 176.672 174.700 -0.012 0.000 1.039 43 T CA 1.564 63.653 62.100 -0.017 0.000 1.153 43 T CB -0.332 68.522 68.868 -0.025 0.000 0.863 43 T HN 0.372 nan 8.240 nan 0.000 0.428 44 Q N 0.610 120.406 119.800 -0.006 0.000 2.103 44 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 44 Q C 2.650 178.648 176.000 -0.002 0.000 1.008 44 Q CA 2.269 58.069 55.803 -0.004 0.000 0.879 44 Q CB -0.784 27.956 28.738 0.004 0.000 0.946 44 Q HN 0.587 nan 8.270 nan 0.000 0.413 45 A N 0.508 123.334 122.820 0.010 0.000 1.858 45 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 45 A C 2.322 179.906 177.584 0.000 0.000 1.190 45 A CA 1.495 53.542 52.037 0.017 0.000 0.617 45 A CB -0.864 18.164 19.000 0.047 0.000 0.827 45 A HN 0.375 nan 8.150 nan 0.000 0.443 46 L N -0.984 120.241 121.223 0.003 0.000 2.012 46 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 46 L C 2.806 179.658 176.870 -0.030 0.000 1.073 46 L CA 1.451 56.286 54.840 -0.010 0.000 0.748 46 L CB -0.937 41.114 42.059 -0.012 0.000 0.891 46 L HN 0.620 nan 8.230 nan 0.000 0.431 47 C N -0.672 118.611 119.300 -0.028 0.000 2.391 47 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 47 C C 3.391 178.358 174.990 -0.038 0.000 1.217 47 C CA 1.755 60.755 59.018 -0.031 0.000 1.766 47 C CB -0.581 27.143 27.740 -0.026 0.000 2.046 47 C HN 0.612 nan 8.230 nan 0.000 0.475 48 S N -0.975 114.700 115.700 -0.042 0.000 2.436 48 S HA 0.073 4.543 4.470 -0.000 0.000 0.228 48 S C 1.702 176.251 174.600 -0.086 0.000 1.014 48 S CA 0.901 59.068 58.200 -0.055 0.000 0.950 48 S CB -0.199 62.971 63.200 -0.051 0.000 0.784 48 S HN 0.678 nan 8.310 nan 0.000 0.504 49 L N 0.672 121.833 121.223 -0.102 0.000 2.131 49 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 49 L C 2.805 179.603 176.870 -0.119 0.000 1.087 49 L CA 1.117 55.857 54.840 -0.167 0.000 0.767 49 L CB -0.788 41.157 42.059 -0.191 0.000 0.917 49 L HN 0.353 nan 8.230 nan 0.000 0.441 50 S N -0.189 115.468 115.700 -0.070 0.000 2.359 50 S HA -0.336 4.134 4.470 -0.000 0.000 0.222 50 S C 2.005 176.578 174.600 -0.045 0.000 1.038 50 S CA 2.180 60.354 58.200 -0.044 0.000 1.051 50 S CB -0.182 62.999 63.200 -0.031 0.000 0.944 50 S HN 0.463 nan 8.310 nan 0.000 0.433 51 Q N 0.191 119.963 119.800 -0.047 0.000 1.993 51 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 51 Q C 2.343 178.313 176.000 -0.050 0.000 0.984 51 Q CA 1.805 57.583 55.803 -0.041 0.000 0.837 51 Q CB -0.465 28.251 28.738 -0.037 0.000 0.902 51 Q HN 0.682 nan 8.270 nan 0.000 0.423 52 Q N -0.355 119.402 119.800 -0.070 0.000 2.404 52 Q HA -0.220 4.120 4.340 -0.000 0.000 0.214 52 Q C 0.322 176.275 176.000 -0.078 0.000 0.992 52 Q CA 1.132 56.886 55.803 -0.081 0.000 0.899 52 Q CB 0.104 28.770 28.738 -0.119 0.000 0.921 52 Q HN 0.267 nan 8.270 nan 0.000 0.453 53 R N -1.423 119.034 120.500 -0.071 0.000 3.919 53 R HA -0.200 4.140 4.340 -0.000 0.000 0.412 53 R C 0.192 176.450 176.300 -0.069 0.000 1.102 53 R CA 1.512 57.582 56.100 -0.051 0.000 1.082 53 R CB -1.349 28.932 30.300 -0.032 0.000 1.671 53 R HN 0.346 nan 8.270 nan 0.000 0.540 54 K N -0.157 120.160 120.400 -0.139 0.000 2.166 54 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 54 K C 1.140 177.632 176.600 -0.180 0.000 1.052 54 K CA 0.551 56.712 56.287 -0.209 0.000 0.969 54 K CB 0.020 32.257 32.500 -0.439 0.000 0.761 54 K HN -0.021 nan 8.250 nan 0.000 0.459 55 L N 3.743 124.867 121.223 -0.165 0.000 3.515 55 L HA -0.043 4.297 4.340 -0.000 0.000 0.248 55 L C 0.348 177.250 176.870 0.053 0.000 1.499 55 L CA 0.580 55.396 54.840 -0.041 0.000 1.101 55 L CB -1.614 40.424 42.059 -0.035 0.000 1.434 55 L HN 0.140 nan 8.230 nan 0.000 0.451 56 T N -1.940 112.668 114.554 0.090 0.000 2.726 56 T HA 0.050 4.400 4.350 -0.000 0.000 0.294 56 T C 1.219 176.010 174.700 0.153 0.000 1.013 56 T CA -0.336 61.829 62.100 0.110 0.000 0.996 56 T CB 0.719 69.653 68.868 0.109 0.000 1.016 56 T HN 0.295 nan 8.240 nan 0.000 0.529 57 L N 0.731 122.047 121.223 0.155 0.000 2.068 57 L HA 0.138 4.478 4.340 -0.000 0.000 0.204 57 L C 2.752 179.733 176.870 0.186 0.000 1.076 57 L CA 2.319 57.284 54.840 0.208 0.000 0.753 57 L CB -1.946 40.228 42.059 0.192 0.000 0.910 57 L HN 0.966 nan 8.230 nan 0.000 0.439 58 A N 0.451 123.350 122.820 0.132 0.000 1.851 58 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 58 A C 2.506 180.142 177.584 0.086 0.000 1.195 58 A CA 2.356 54.447 52.037 0.090 0.000 0.622 58 A CB -1.185 17.856 19.000 0.069 0.000 0.831 58 A HN 0.558 nan 8.150 nan 0.000 0.444 59 A N -0.663 122.233 122.820 0.127 0.000 1.971 59 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 59 A C 2.164 179.823 177.584 0.124 0.000 1.182 59 A CA 1.941 54.068 52.037 0.151 0.000 0.649 59 A CB -0.606 18.599 19.000 0.342 0.000 0.818 59 A HN 0.540 nan 8.150 nan 0.000 0.458 60 L N 0.155 121.470 121.223 0.153 0.000 2.005 60 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 60 L C 2.503 179.389 176.870 0.025 0.000 1.072 60 L CA 2.190 57.108 54.840 0.130 0.000 0.744 60 L CB -1.178 41.006 42.059 0.209 0.000 0.895 60 L HN 0.277 nan 8.230 nan 0.000 0.433 61 V N 0.569 120.476 119.914 -0.012 0.000 2.527 61 V HA -0.315 3.805 4.120 -0.000 0.000 0.255 61 V C 2.513 178.565 176.094 -0.069 0.000 1.081 61 V CA 1.893 64.102 62.300 -0.152 0.000 1.092 61 V CB -0.686 31.072 31.823 -0.108 0.000 0.673 61 V HN 0.513 nan 8.190 nan 0.000 0.470 62 E N -0.309 119.889 120.200 -0.004 0.000 2.021 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 62 E C 2.278 178.904 176.600 0.043 0.000 0.980 62 E CA 1.237 57.672 56.400 0.058 0.000 0.803 62 E CB -0.271 29.439 29.700 0.017 0.000 0.766 62 E HN 0.507 nan 8.360 nan 0.000 0.449 63 M N 0.875 120.470 119.600 -0.010 0.000 2.146 63 M HA -0.243 4.237 4.480 -0.000 0.000 0.256 63 M C 2.469 178.761 176.300 -0.013 0.000 1.075 63 M CA 1.453 56.742 55.300 -0.020 0.000 1.082 63 M CB -0.391 32.211 32.600 0.003 0.000 1.355 63 M HN 0.168 nan 8.290 nan 0.000 0.402 64 L N -1.291 119.920 121.223 -0.020 0.000 2.068 64 L HA -0.194 4.146 4.340 -0.000 0.000 0.204 64 L C 2.570 179.445 176.870 0.007 0.000 1.076 64 L CA 1.055 55.873 54.840 -0.036 0.000 0.753 64 L CB -0.421 41.555 42.059 -0.138 0.000 0.910 64 L HN 0.191 nan 8.230 nan 0.000 0.439 65 Y N -0.028 120.207 120.300 -0.109 0.000 2.298 65 Y HA -0.246 4.303 4.550 -0.000 0.000 0.287 65 Y C 2.110 177.975 175.900 -0.059 0.000 1.164 65 Y CA 1.740 59.791 58.100 -0.082 0.000 1.229 65 Y CB -0.401 38.013 38.460 -0.077 0.000 0.977 65 Y HN -0.008 nan 8.280 nan 0.000 0.538 66 V N -0.065 119.781 119.914 -0.114 0.000 2.446 66 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 66 V C 2.218 178.225 176.094 -0.144 0.000 1.039 66 V CA 1.454 63.648 62.300 -0.178 0.000 1.045 66 V CB -0.662 31.102 31.823 -0.098 0.000 0.681 66 V HN 0.318 nan 8.190 nan 0.000 0.459 67 L N 0.149 121.320 121.223 -0.086 0.000 2.642 67 L HA -0.037 4.303 4.340 -0.000 0.000 0.236 67 L C 0.681 177.515 176.870 -0.061 0.000 1.169 67 L CA 0.530 55.335 54.840 -0.060 0.000 0.851 67 L CB -1.220 40.821 42.059 -0.030 0.000 0.968 67 L HN 0.507 nan 8.230 nan 0.000 0.453 68 Q N 1.087 120.822 119.800 -0.108 0.000 2.448 68 Q HA -0.191 4.149 4.340 -0.000 0.000 0.356 68 Q C 0.021 175.994 176.000 -0.044 0.000 1.430 68 Q CA 0.596 56.334 55.803 -0.110 0.000 1.011 68 Q CB -0.919 27.752 28.738 -0.112 0.000 1.203 68 Q HN 0.528 nan 8.270 nan 0.000 0.351 69 R N 0.958 121.448 120.500 -0.017 0.000 2.651 69 R HA 0.186 4.526 4.340 -0.000 0.000 0.282 69 R C 0.544 176.862 176.300 0.031 0.000 1.565 69 R CA -0.531 55.575 56.100 0.011 0.000 1.661 69 R CB 0.418 30.730 30.300 0.020 0.000 1.189 69 R HN 0.259 nan 8.270 nan 0.000 0.621 70 M N 0.947 120.570 119.600 0.038 0.000 2.202 70 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 70 M C 1.812 178.145 176.300 0.056 0.000 1.063 70 M CA 1.673 57.007 55.300 0.056 0.000 1.097 70 M CB -0.390 32.243 32.600 0.054 0.000 1.382 70 M HN 0.410 nan 8.290 nan 0.000 0.413 71 D N 0.025 120.454 120.400 0.049 0.000 2.103 71 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 71 D C 1.986 178.334 176.300 0.081 0.000 0.997 71 D CA 1.559 55.593 54.000 0.056 0.000 0.833 71 D CB -0.851 39.977 40.800 0.046 0.000 0.961 71 D HN 0.387 nan 8.370 nan 0.000 0.447 72 L N -0.068 121.208 121.223 0.087 0.000 2.275 72 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 72 L C 2.707 179.683 176.870 0.177 0.000 1.119 72 L CA 0.215 55.137 54.840 0.136 0.000 0.790 72 L CB -0.154 41.979 42.059 0.124 0.000 0.919 72 L HN 0.047 nan 8.230 nan 0.000 0.443 73 L N -0.808 120.471 121.223 0.093 0.000 2.313 73 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 73 L C 2.224 179.193 176.870 0.166 0.000 1.119 73 L CA 1.034 55.909 54.840 0.060 0.000 0.809 73 L CB -0.098 41.964 42.059 0.005 0.000 0.933 73 L HN 0.251 nan 8.230 nan 0.000 0.449 74 K N -0.746 119.738 120.400 0.139 0.000 2.240 74 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 74 K C 2.087 178.754 176.600 0.112 0.000 1.053 74 K CA 0.987 57.342 56.287 0.115 0.000 0.973 74 K CB 0.075 32.618 32.500 0.072 0.000 0.924 74 K HN 0.148 nan 8.250 nan 0.000 0.477 75 S N 0.937 116.702 115.700 0.109 0.000 2.595 75 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 75 S C 1.498 176.148 174.600 0.082 0.000 0.974 75 S CA 0.583 58.832 58.200 0.082 0.000 0.942 75 S CB 0.004 63.250 63.200 0.077 0.000 0.766 75 S HN 0.142 nan 8.310 nan 0.000 0.536 76 R N -1.245 119.344 120.500 0.148 0.000 2.650 76 R HA 0.325 4.665 4.340 -0.000 0.000 0.212 76 R C 0.241 176.430 176.300 -0.184 0.000 0.904 76 R CA 0.322 56.441 56.100 0.031 0.000 1.021 76 R CB -0.309 30.126 30.300 0.225 0.000 1.519 76 R HN 0.527 nan 8.270 nan 0.000 0.639 77 F N 0.279 120.220 119.950 -0.014 0.000 2.682 77 F HA 0.345 4.872 4.527 -0.000 0.000 0.308 77 F C 1.580 177.367 175.800 -0.021 0.000 1.093 77 F CA 0.362 58.348 58.000 -0.024 0.000 1.244 77 F CB 0.466 39.471 39.000 0.008 0.000 1.052 77 F HN 0.254 nan 8.300 nan 0.000 0.573 78 G N 1.148 110.032 108.800 0.141 0.000 2.413 78 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.259 78 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.259 78 G C 0.504 175.450 174.900 0.077 0.000 1.003 78 G CA 0.496 45.642 45.100 0.076 0.000 0.629 78 G HN 0.288 nan 8.290 nan 0.000 0.548 79 L N 1.391 122.677 121.223 0.106 0.000 2.367 79 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 79 L C 1.087 177.986 176.870 0.047 0.000 1.129 79 L CA 0.002 54.879 54.840 0.062 0.000 0.839 79 L CB 1.376 43.467 42.059 0.053 0.000 1.133 79 L HN 0.256 nan 8.230 nan 0.000 0.453 80 S N 1.883 117.601 115.700 0.029 0.000 2.713 80 S HA 0.131 4.601 4.470 -0.000 0.000 0.277 80 S C 1.153 175.768 174.600 0.024 0.000 1.168 80 S CA -0.575 57.644 58.200 0.032 0.000 0.994 80 S CB 1.186 64.403 63.200 0.028 0.000 1.054 80 S HN 0.674 nan 8.310 nan 0.000 0.555 81 K N 1.071 121.501 120.400 0.049 0.000 2.173 81 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 81 K C 1.437 178.048 176.600 0.018 0.000 1.046 81 K CA 2.315 58.649 56.287 0.078 0.000 0.929 81 K CB -0.676 31.890 32.500 0.110 0.000 0.720 81 K HN 0.796 nan 8.250 nan 0.000 0.453 82 E N -1.635 118.571 120.200 0.011 0.000 2.516 82 E HA -0.019 4.331 4.350 -0.000 0.000 0.199 82 E C 1.270 177.854 176.600 -0.027 0.000 1.069 82 E CA 1.083 57.480 56.400 -0.004 0.000 0.876 82 E CB -0.144 29.559 29.700 0.006 0.000 0.843 82 E HN 0.302 nan 8.360 nan 0.000 0.530 83 G N -0.593 108.182 108.800 -0.042 0.000 3.651 83 G HA2 0.400 4.360 3.960 -0.000 0.000 0.267 83 G HA3 0.400 4.360 3.960 -0.000 0.000 0.267 83 G C 1.025 175.869 174.900 -0.093 0.000 1.009 83 G CA 0.096 45.166 45.100 -0.050 0.000 0.866 83 G HN 0.316 nan 8.290 nan 0.000 0.488 84 A N 1.004 123.720 122.820 -0.173 0.000 2.063 84 A HA 0.294 4.614 4.320 -0.000 0.000 0.211 84 A C 1.796 179.101 177.584 -0.465 0.000 1.177 84 A CA 1.086 52.942 52.037 -0.302 0.000 0.759 84 A CB 0.101 18.884 19.000 -0.361 0.000 0.857 84 A HN 0.232 nan 8.150 nan 0.000 0.468 85 E N 0.983 120.910 120.200 -0.455 0.000 2.516 85 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 85 E C 0.862 177.349 176.600 -0.188 0.000 1.069 85 E CA 0.534 56.705 56.400 -0.382 0.000 0.876 85 E CB -0.408 29.170 29.700 -0.203 0.000 0.843 85 E HN 0.690 nan 8.360 nan 0.000 0.530 86 Q N 0.815 120.524 119.800 -0.152 0.000 2.247 86 Q HA 0.224 4.564 4.340 -0.000 0.000 0.234 86 Q C 0.322 176.284 176.000 -0.063 0.000 0.899 86 Q CA 0.078 55.832 55.803 -0.081 0.000 0.951 86 Q CB -0.169 28.535 28.738 -0.056 0.000 1.057 86 Q HN 0.434 nan 8.270 nan 0.000 0.444 87 L N -4.851 116.326 121.223 -0.077 0.000 3.982 87 L HA 0.306 4.646 4.340 -0.000 0.000 0.402 87 L C -0.758 176.091 176.870 -0.034 0.000 1.254 87 L CA -0.368 54.449 54.840 -0.040 0.000 1.286 87 L CB -0.496 41.548 42.059 -0.026 0.000 1.420 87 L HN -0.017 nan 8.230 nan 0.000 0.591 88 L N 1.636 122.832 121.223 -0.046 0.000 2.436 88 L HA 0.648 4.988 4.340 -0.000 0.000 0.265 88 L C 1.556 178.434 176.870 0.013 0.000 1.168 88 L CA 1.008 55.840 54.840 -0.014 0.000 0.815 88 L CB 1.074 43.134 42.059 0.002 0.000 1.109 88 L HN 0.455 nan 8.230 nan 0.000 0.462 89 G N 0.387 109.200 108.800 0.022 0.000 2.299 89 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.237 89 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.237 89 G C 0.886 175.812 174.900 0.043 0.000 1.027 89 G CA 0.518 45.638 45.100 0.033 0.000 0.619 89 G HN 0.706 nan 8.290 nan 0.000 0.513 90 T N 0.027 114.606 114.554 0.042 0.000 3.400 90 T HA 0.480 4.830 4.350 -0.000 0.000 0.254 90 T C 1.121 175.870 174.700 0.081 0.000 1.153 90 T CA 1.447 63.581 62.100 0.056 0.000 1.012 90 T CB -0.347 68.549 68.868 0.047 0.000 0.994 90 T HN 1.669 nan 8.240 nan 0.000 0.555 91 S N 0.657 116.403 115.700 0.076 0.000 2.801 91 S HA 0.641 5.111 4.470 -0.000 0.000 0.312 91 S C 0.394 175.085 174.600 0.152 0.000 1.112 91 S CA -1.077 57.197 58.200 0.124 0.000 0.943 91 S CB 0.536 63.744 63.200 0.013 0.000 1.269 91 S HN 0.391 nan 8.310 nan 0.000 0.558 92 F N -0.587 119.373 119.950 0.016 0.000 2.641 92 F HA 0.533 5.060 4.527 -0.000 0.000 0.302 92 F C -0.260 175.539 175.800 -0.002 0.000 1.098 92 F CA -0.938 57.066 58.000 0.006 0.000 1.318 92 F CB -0.255 38.744 39.000 -0.002 0.000 1.035 92 F HN 0.140 nan 8.300 nan 0.000 0.551 93 L N 3.137 124.088 121.223 -0.454 0.000 2.268 93 L HA 0.302 4.642 4.340 -0.000 0.000 0.289 93 L C 0.367 177.141 176.870 -0.160 0.000 1.064 93 L CA -0.714 53.879 54.840 -0.411 0.000 0.824 93 L CB 0.644 42.465 42.059 -0.395 0.000 1.202 93 L HN 0.215 nan 8.230 nan 0.000 0.433 94 T N -0.600 113.888 114.554 -0.109 0.000 2.903 94 T HA 0.025 4.375 4.350 -0.000 0.000 0.314 94 T C 1.130 175.831 174.700 0.001 0.000 1.078 94 T CA -0.643 61.445 62.100 -0.020 0.000 1.114 94 T CB 1.332 70.225 68.868 0.041 0.000 0.987 94 T HN 0.483 nan 8.240 nan 0.000 0.548 95 R N 0.310 120.846 120.500 0.059 0.000 2.105 95 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 95 R C 1.964 178.293 176.300 0.047 0.000 1.135 95 R CA 1.391 57.548 56.100 0.095 0.000 0.967 95 R CB -1.129 29.293 30.300 0.203 0.000 0.861 95 R HN 0.826 nan 8.270 nan 0.000 0.442 96 Y N 0.985 121.224 120.300 -0.102 0.000 2.070 96 Y HA -0.208 4.342 4.550 -0.000 0.000 0.279 96 Y C 1.913 177.736 175.900 -0.129 0.000 1.134 96 Y CA 1.688 59.631 58.100 -0.261 0.000 1.113 96 Y CB -0.398 37.976 38.460 -0.143 0.000 0.981 96 Y HN -0.083 nan 8.280 nan 0.000 0.487 97 R N 0.985 121.285 120.500 -0.334 0.000 2.136 97 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 97 R C 2.134 178.385 176.300 -0.082 0.000 1.131 97 R CA 2.109 58.031 56.100 -0.296 0.000 0.937 97 R CB -0.997 29.139 30.300 -0.274 0.000 0.863 97 R HN 0.464 nan 8.270 nan 0.000 0.435 98 K N 0.494 120.839 120.400 -0.093 0.000 2.286 98 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 98 K C 2.034 178.581 176.600 -0.088 0.000 1.045 98 K CA 0.904 57.149 56.287 -0.070 0.000 0.935 98 K CB -0.216 32.250 32.500 -0.056 0.000 0.737 98 K HN 0.028 nan 8.250 nan 0.000 0.460 99 L N 0.640 121.784 121.223 -0.132 0.000 2.013 99 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 99 L C 2.055 178.862 176.870 -0.105 0.000 1.081 99 L CA 1.477 56.237 54.840 -0.132 0.000 0.751 99 L CB -0.461 41.471 42.059 -0.213 0.000 0.901 99 L HN 0.051 nan 8.230 nan 0.000 0.440 100 M N -0.667 118.852 119.600 -0.136 0.000 2.146 100 M HA -0.288 4.192 4.480 -0.000 0.000 0.251 100 M C 2.201 178.498 176.300 -0.006 0.000 1.083 100 M CA 1.981 57.265 55.300 -0.026 0.000 1.076 100 M CB -1.659 30.802 32.600 -0.230 0.000 1.332 100 M HN 0.260 nan 8.290 nan 0.000 0.400 101 V N -0.716 119.118 119.914 -0.133 0.000 2.237 101 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 101 V C 2.325 178.361 176.094 -0.097 0.000 1.046 101 V CA 1.761 63.977 62.300 -0.140 0.000 1.007 101 V CB -0.796 30.958 31.823 -0.116 0.000 0.638 101 V HN 0.593 nan 8.190 nan 0.000 0.445 102 C N -0.276 118.965 119.300 -0.098 0.000 2.452 102 C HA 0.027 4.487 4.460 -0.000 0.000 0.300 102 C C 2.170 177.090 174.990 -0.117 0.000 1.509 102 C CA 0.797 59.752 59.018 -0.105 0.000 1.722 102 C CB -1.735 25.945 27.740 -0.100 0.000 1.591 102 C HN 0.446 nan 8.230 nan 0.000 0.592 103 V N -0.901 118.932 119.914 -0.136 0.000 3.137 103 V HA 0.224 4.344 4.120 -0.000 0.000 0.236 103 V C 2.366 178.206 176.094 -0.424 0.000 1.260 103 V CA 1.286 63.444 62.300 -0.237 0.000 1.244 103 V CB -0.801 30.898 31.823 -0.206 0.000 1.016 103 V HN 0.408 nan 8.190 nan 0.000 0.477 104 G N 0.158 108.729 108.800 -0.382 0.000 2.843 104 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.205 104 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.205 104 G C 1.098 175.894 174.900 -0.173 0.000 1.160 104 G CA 0.521 45.386 45.100 -0.392 0.000 0.819 104 G HN 0.462 nan 8.290 nan 0.000 0.516 105 E N 0.071 120.168 120.200 -0.172 0.000 2.330 105 E HA 0.028 4.378 4.350 -0.000 0.000 0.200 105 E C 1.878 178.401 176.600 -0.130 0.000 0.922 105 E CA 0.233 56.575 56.400 -0.097 0.000 0.935 105 E CB 0.147 29.802 29.700 -0.075 0.000 0.917 105 E HN 0.540 nan 8.360 nan 0.000 0.491 106 E N 0.570 120.665 120.200 -0.174 0.000 2.427 106 E HA 0.085 4.435 4.350 -0.000 0.000 0.196 106 E C 0.368 176.863 176.600 -0.175 0.000 1.028 106 E CA 0.047 56.354 56.400 -0.156 0.000 0.864 106 E CB 0.370 29.979 29.700 -0.153 0.000 0.813 106 E HN 0.051 nan 8.360 nan 0.000 0.514 107 L N 2.170 123.251 121.223 -0.236 0.000 2.326 107 L HA 0.170 4.510 4.340 -0.000 0.000 0.278 107 L C -0.005 176.781 176.870 -0.141 0.000 1.092 107 L CA -0.716 53.992 54.840 -0.221 0.000 0.810 107 L CB 0.802 42.652 42.059 -0.348 0.000 1.153 107 L HN 0.068 nan 8.230 nan 0.000 0.439 108 D N -0.428 119.910 120.400 -0.104 0.000 2.442 108 D HA 0.216 4.856 4.640 -0.000 0.000 0.254 108 D C 0.993 177.260 176.300 -0.054 0.000 1.069 108 D CA -0.335 53.620 54.000 -0.075 0.000 1.017 108 D CB 1.074 41.835 40.800 -0.065 0.000 1.172 108 D HN 0.441 nan 8.370 nan 0.000 0.561 109 S N -0.258 115.416 115.700 -0.044 0.000 2.413 109 S HA -0.308 4.162 4.470 -0.000 0.000 0.237 109 S C 1.843 176.433 174.600 -0.017 0.000 1.044 109 S CA 1.600 59.784 58.200 -0.027 0.000 1.024 109 S CB -0.752 62.431 63.200 -0.029 0.000 0.829 109 S HN 0.441 nan 8.310 nan 0.000 0.475 110 S N 1.299 116.986 115.700 -0.022 0.000 2.387 110 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 110 S C 1.920 176.513 174.600 -0.011 0.000 1.041 110 S CA 0.667 58.859 58.200 -0.013 0.000 0.959 110 S CB -0.386 62.805 63.200 -0.015 0.000 0.843 110 S HN 0.716 nan 8.310 nan 0.000 0.488 111 E N 0.841 121.025 120.200 -0.027 0.000 2.077 111 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 111 E C 1.965 178.552 176.600 -0.022 0.000 0.989 111 E CA 0.970 57.349 56.400 -0.034 0.000 0.800 111 E CB -0.272 29.389 29.700 -0.065 0.000 0.746 111 E HN 0.322 nan 8.360 nan 0.000 0.452 112 L N 1.422 122.633 121.223 -0.020 0.000 2.131 112 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 112 L C 2.165 179.062 176.870 0.044 0.000 1.092 112 L CA 1.678 56.528 54.840 0.018 0.000 0.759 112 L CB -0.353 41.717 42.059 0.018 0.000 0.903 112 L HN -0.073 nan 8.230 nan 0.000 0.435 113 R N -1.287 119.231 120.500 0.030 0.000 2.276 113 R HA 0.110 4.450 4.340 -0.000 0.000 0.196 113 R C 1.952 178.283 176.300 0.052 0.000 0.961 113 R CA 0.748 56.870 56.100 0.038 0.000 1.024 113 R CB 0.042 30.357 30.300 0.024 0.000 0.940 113 R HN 0.405 nan 8.270 nan 0.000 0.480 114 A N 0.778 123.628 122.820 0.049 0.000 1.930 114 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 114 A C 1.967 179.622 177.584 0.117 0.000 1.176 114 A CA 0.589 52.671 52.037 0.075 0.000 0.632 114 A CB -0.241 18.789 19.000 0.050 0.000 0.819 114 A HN 0.284 nan 8.150 nan 0.000 0.445 115 L N -1.270 119.998 121.223 0.076 0.000 2.093 115 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 115 L C 2.746 179.705 176.870 0.148 0.000 1.085 115 L CA 1.306 56.195 54.840 0.083 0.000 0.755 115 L CB -0.444 41.654 42.059 0.065 0.000 0.904 115 L HN 0.282 nan 8.230 nan 0.000 0.435 116 R N 0.622 121.189 120.500 0.111 0.000 2.096 116 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 116 R C 2.123 178.491 176.300 0.113 0.000 1.134 116 R CA 1.585 57.741 56.100 0.093 0.000 0.917 116 R CB -0.748 29.590 30.300 0.062 0.000 0.832 116 R HN 0.171 nan 8.270 nan 0.000 0.430 117 L N 0.227 121.511 121.223 0.103 0.000 2.651 117 L HA -0.166 4.174 4.340 -0.000 0.000 0.236 117 L C 1.671 178.612 176.870 0.118 0.000 1.173 117 L CA 0.611 55.502 54.840 0.087 0.000 0.843 117 L CB -0.280 41.819 42.059 0.066 0.000 0.964 117 L HN 0.242 nan 8.230 nan 0.000 0.454 118 F N -0.148 119.812 119.950 0.016 0.000 2.298 118 F HA 0.045 4.572 4.527 0.000 0.000 0.282 118 F C 2.484 178.294 175.800 0.016 0.000 1.045 118 F CA 0.957 58.967 58.000 0.017 0.000 1.280 118 F CB -0.101 38.913 39.000 0.023 0.000 1.114 118 F HN -0.045 nan 8.300 nan 0.000 0.546 119 A N -0.297 122.736 122.820 0.354 0.000 1.927 119 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 119 A C 1.948 179.585 177.584 0.088 0.000 1.185 119 A CA 1.905 54.071 52.037 0.214 0.000 0.639 119 A CB -1.875 17.209 19.000 0.140 0.000 0.820 119 A HN 0.568 nan 8.150 nan 0.000 0.451 120 C N 0.209 119.545 119.300 0.059 0.000 2.514 120 C HA 0.060 4.520 4.460 -0.000 0.000 0.289 120 C C 2.041 177.015 174.990 -0.026 0.000 1.458 120 C CA 0.591 59.618 59.018 0.015 0.000 1.669 120 C CB -1.953 25.797 27.740 0.017 0.000 1.613 120 C HN 0.581 nan 8.230 nan 0.000 0.594 121 N N 0.593 119.252 118.700 -0.069 0.000 2.646 121 N HA 0.089 4.829 4.740 -0.000 0.000 0.214 121 N C 1.462 176.908 175.510 -0.106 0.000 1.042 121 N CA 0.409 53.383 53.050 -0.127 0.000 0.925 121 N CB -0.435 37.898 38.487 -0.257 0.000 1.383 121 N HN 0.542 nan 8.380 nan 0.000 0.439 122 L N -0.597 120.564 121.223 -0.104 0.000 2.711 122 L HA 0.321 4.661 4.340 -0.000 0.000 0.242 122 L C -0.197 176.666 176.870 -0.011 0.000 1.153 122 L CA 0.706 55.518 54.840 -0.048 0.000 0.898 122 L CB -0.594 41.467 42.059 0.003 0.000 1.044 122 L HN 0.134 nan 8.230 nan 0.000 0.437 123 N N 0.398 119.090 118.700 -0.013 0.000 4.190 123 N HA 0.105 4.845 4.740 -0.000 0.000 0.184 123 N C -2.617 172.891 175.510 -0.003 0.000 1.230 123 N CA -0.535 52.514 53.050 -0.001 0.000 0.927 123 N CB 1.364 39.859 38.487 0.015 0.000 1.653 123 N HN -0.164 nan 8.380 nan 0.000 0.832 124 P HA 0.015 nan 4.420 nan 0.000 0.253 124 P C 0.630 177.930 177.300 -0.001 0.000 1.281 124 P CA 0.408 63.504 63.100 -0.007 0.000 0.792 124 P CB -0.008 31.685 31.700 -0.011 0.000 1.193 125 S N -1.658 114.044 115.700 0.003 0.000 2.597 125 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 125 S C 1.385 175.989 174.600 0.007 0.000 0.955 125 S CA -0.251 57.952 58.200 0.005 0.000 0.933 125 S CB -0.774 62.430 63.200 0.006 0.000 0.788 125 S HN 0.090 nan 8.310 nan 0.000 0.488 126 L N 1.410 122.638 121.223 0.009 0.000 2.609 126 L HA 0.205 4.545 4.340 -0.000 0.000 0.230 126 L C 1.911 178.787 176.870 0.010 0.000 1.087 126 L CA 0.602 55.449 54.840 0.012 0.000 0.874 126 L CB 0.024 42.095 42.059 0.020 0.000 1.114 126 L HN 0.472 nan 8.230 nan 0.000 0.488 127 S N -1.600 114.105 115.700 0.008 0.000 2.786 127 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 127 S C 1.204 175.807 174.600 0.005 0.000 0.956 127 S CA 0.539 58.743 58.200 0.007 0.000 0.961 127 S CB -0.765 62.438 63.200 0.005 0.000 0.784 127 S HN 0.456 nan 8.310 nan 0.000 0.519 128 T N -3.783 110.774 114.554 0.004 0.000 3.288 128 T HA 0.729 5.079 4.350 -0.000 0.000 0.293 128 T C 0.496 175.197 174.700 0.003 0.000 1.008 128 T CA 0.099 62.201 62.100 0.003 0.000 0.929 128 T CB 0.502 69.371 68.868 0.003 0.000 1.152 128 T HN 0.551 nan 8.240 nan 0.000 0.517 129 A N 1.010 123.831 122.820 0.002 0.000 2.504 129 A HA 0.559 4.879 4.320 -0.000 0.000 0.233 129 A C -0.347 177.234 177.584 -0.004 0.000 1.079 129 A CA -0.326 51.710 52.037 -0.002 0.000 1.080 129 A CB 0.318 19.317 19.000 -0.002 0.000 1.144 129 A HN 0.459 nan 8.150 nan 0.000 0.491 130 L N 2.028 123.252 121.223 0.000 0.000 2.568 130 L HA 0.404 4.744 4.340 -0.000 0.000 0.262 130 L C -0.270 176.604 176.870 0.007 0.000 0.980 130 L CA -0.412 54.429 54.840 0.002 0.000 0.882 130 L CB 2.114 44.177 42.059 0.007 0.000 1.198 130 L HN 0.337 nan 8.230 nan 0.000 0.425 131 S N 0.079 115.782 115.700 0.006 0.000 2.525 131 S HA 0.399 4.869 4.470 -0.000 0.000 0.290 131 S C 0.274 174.881 174.600 0.011 0.000 1.152 131 S CA -0.963 57.242 58.200 0.008 0.000 1.072 131 S CB 1.712 64.915 63.200 0.005 0.000 1.027 131 S HN 0.461 nan 8.310 nan 0.000 0.500 132 E N 1.876 122.084 120.200 0.014 0.000 3.079 132 E HA 0.057 4.407 4.350 -0.000 0.000 0.267 132 E C 0.535 177.144 176.600 0.015 0.000 1.509 132 E CA 0.129 56.539 56.400 0.017 0.000 1.630 132 E CB -1.004 28.706 29.700 0.018 0.000 1.373 132 E HN 0.788 nan 8.360 nan 0.000 0.439 133 S N -2.207 113.501 115.700 0.014 0.000 2.998 133 S HA 0.167 4.637 4.470 -0.000 0.000 0.256 133 S C 0.260 174.871 174.600 0.017 0.000 0.970 133 S CA -0.610 57.598 58.200 0.014 0.000 1.238 133 S CB 0.372 63.578 63.200 0.010 0.000 1.170 133 S HN -0.024 nan 8.310 nan 0.000 0.663 134 S N 2.469 118.179 115.700 0.016 0.000 2.508 134 S HA 0.636 5.106 4.470 -0.000 0.000 0.284 134 S C 0.074 174.687 174.600 0.021 0.000 1.192 134 S CA -0.705 57.500 58.200 0.009 0.000 1.070 134 S CB 0.899 64.095 63.200 -0.006 0.000 1.004 134 S HN 0.421 nan 8.310 nan 0.000 0.493 135 R N 0.916 121.429 120.500 0.021 0.000 2.774 135 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 135 R C 1.075 177.391 176.300 0.028 0.000 1.068 135 R CA -0.370 55.761 56.100 0.052 0.000 1.180 135 R CB -0.142 30.177 30.300 0.033 0.000 1.077 135 R HN 0.647 nan 8.270 nan 0.000 0.513 136 F N 1.756 121.653 119.950 -0.088 0.000 2.025 136 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 136 F C 1.711 177.384 175.800 -0.211 0.000 1.132 136 F CA 2.062 59.984 58.000 -0.130 0.000 1.191 136 F CB -0.612 38.304 39.000 -0.141 0.000 0.963 136 F HN 0.190 nan 8.300 nan 0.000 0.481 137 V N 0.454 120.146 119.914 -0.370 0.000 2.495 137 V HA -0.376 3.744 4.120 -0.000 0.000 0.260 137 V C 2.185 177.944 176.094 -0.559 0.000 1.097 137 V CA 2.338 64.196 62.300 -0.737 0.000 1.105 137 V CB -1.151 30.270 31.823 -0.669 0.000 0.678 137 V HN 0.496 nan 8.190 nan 0.000 0.469 138 E N -0.193 119.813 120.200 -0.323 0.000 2.030 138 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 138 E C 2.176 178.653 176.600 -0.206 0.000 0.974 138 E CA 0.863 57.146 56.400 -0.195 0.000 0.807 138 E CB -0.208 29.425 29.700 -0.111 0.000 0.771 138 E HN 0.524 nan 8.360 nan 0.000 0.451 139 L N 1.487 122.580 121.223 -0.217 0.000 2.197 139 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 139 L C 2.124 178.848 176.870 -0.243 0.000 1.095 139 L CA 0.799 55.533 54.840 -0.178 0.000 0.764 139 L CB -0.011 41.975 42.059 -0.122 0.000 0.897 139 L HN 0.000 nan 8.230 nan 0.000 0.436 140 V N -0.092 119.563 119.914 -0.431 0.000 2.283 140 V HA -0.292 3.828 4.120 -0.000 0.000 0.243 140 V C 2.361 178.394 176.094 -0.101 0.000 1.039 140 V CA 1.901 63.992 62.300 -0.348 0.000 1.016 140 V CB -0.428 31.082 31.823 -0.521 0.000 0.650 140 V HN 0.411 nan 8.190 nan 0.000 0.449 141 L N 0.299 121.483 121.223 -0.065 0.000 2.127 141 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 141 L C 2.680 179.536 176.870 -0.023 0.000 1.089 141 L CA 1.500 56.333 54.840 -0.013 0.000 0.757 141 L CB -0.817 41.200 42.059 -0.071 0.000 0.899 141 L HN 0.380 nan 8.230 nan 0.000 0.434 142 A N -0.001 122.793 122.820 -0.044 0.000 1.930 142 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 142 A C 2.253 179.835 177.584 -0.002 0.000 1.175 142 A CA 1.139 53.163 52.037 -0.022 0.000 0.627 142 A CB -0.485 18.498 19.000 -0.028 0.000 0.815 142 A HN 0.356 nan 8.150 nan 0.000 0.443 143 L N -0.961 120.258 121.223 -0.007 0.000 2.156 143 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 143 L C 2.497 179.386 176.870 0.031 0.000 1.095 143 L CA 1.154 56.004 54.840 0.016 0.000 0.770 143 L CB -0.412 41.655 42.059 0.013 0.000 0.914 143 L HN 0.474 nan 8.230 nan 0.000 0.439 144 E N 0.069 120.292 120.200 0.039 0.000 2.204 144 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 144 E C 1.702 178.331 176.600 0.048 0.000 0.990 144 E CA 0.728 57.164 56.400 0.060 0.000 0.821 144 E CB 0.131 29.888 29.700 0.095 0.000 0.750 144 E HN 0.501 nan 8.360 nan 0.000 0.477 145 N N -0.145 118.577 118.700 0.038 0.000 2.290 145 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 145 N C 1.637 177.163 175.510 0.027 0.000 1.016 145 N CA 0.724 53.794 53.050 0.034 0.000 0.871 145 N CB 0.267 38.770 38.487 0.028 0.000 0.987 145 N HN 0.032 nan 8.380 nan 0.000 0.431 146 V N 0.192 120.121 119.914 0.025 0.000 3.573 146 V HA 0.140 4.260 4.120 -0.000 0.000 0.270 146 V C 1.208 177.317 176.094 0.024 0.000 1.221 146 V CA 0.695 63.009 62.300 0.023 0.000 1.163 146 V CB -0.776 31.062 31.823 0.025 0.000 0.847 146 V HN 0.429 nan 8.190 nan 0.000 0.468 147 G N 0.732 109.548 108.800 0.027 0.000 2.248 147 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 147 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 147 G C 0.349 175.265 174.900 0.026 0.000 1.082 147 G CA 0.469 45.583 45.100 0.023 0.000 0.863 147 G HN 0.477 nan 8.290 nan 0.000 0.495 148 L N -1.292 119.951 121.223 0.033 0.000 2.590 148 L HA 0.387 4.727 4.340 -0.000 0.000 0.227 148 L C 1.288 178.182 176.870 0.039 0.000 1.099 148 L CA 0.753 55.616 54.840 0.040 0.000 0.872 148 L CB 0.222 42.311 42.059 0.051 0.000 1.088 148 L HN 0.520 nan 8.230 nan 0.000 0.479 149 V N -3.921 116.015 119.914 0.037 0.000 3.165 149 V HA 0.957 5.077 4.120 -0.000 0.000 0.309 149 V C -0.657 175.435 176.094 -0.003 0.000 1.267 149 V CA -0.275 62.047 62.300 0.036 0.000 1.067 149 V CB 1.756 33.632 31.823 0.088 0.000 1.082 149 V HN 0.171 nan 8.190 nan 0.000 0.451 150 S N -1.168 114.470 115.700 -0.104 0.000 2.703 150 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 150 S C -2.923 171.313 174.600 -0.608 0.000 0.972 150 S CA 0.027 58.072 58.200 -0.258 0.000 0.949 150 S CB 0.603 63.728 63.200 -0.125 0.000 1.209 150 S HN 0.911 nan 8.310 nan 0.000 0.464 151 P HA 0.217 nan 4.420 nan 0.000 0.242 151 P C 0.522 177.712 177.300 -0.183 0.000 1.197 151 P CA 0.474 63.210 63.100 -0.608 0.000 0.765 151 P CB -0.108 31.366 31.700 -0.377 0.000 0.936 152 S N -1.658 113.950 115.700 -0.154 0.000 2.666 152 S HA 0.119 4.589 4.470 -0.000 0.000 0.239 152 S C 0.661 175.236 174.600 -0.041 0.000 1.031 152 S CA -0.072 58.086 58.200 -0.071 0.000 1.015 152 S CB 0.263 63.433 63.200 -0.049 0.000 0.981 152 S HN 0.067 nan 8.310 nan 0.000 0.547 153 S N 1.864 117.538 115.700 -0.042 0.000 2.317 153 S HA 0.237 4.707 4.470 -0.000 0.000 0.144 153 S C 0.579 175.187 174.600 0.013 0.000 1.660 153 S CA -0.441 57.754 58.200 -0.008 0.000 1.273 153 S CB 0.157 63.352 63.200 -0.007 0.000 1.330 153 S HN 0.224 nan 8.310 nan 0.000 0.395 154 V N 1.684 121.626 119.914 0.046 0.000 3.406 154 V HA 0.100 4.220 4.120 -0.000 0.000 0.263 154 V C 2.122 178.256 176.094 0.067 0.000 1.172 154 V CA 1.263 63.610 62.300 0.078 0.000 1.140 154 V CB -0.846 31.062 31.823 0.141 0.000 0.784 154 V HN 0.760 nan 8.190 nan 0.000 0.467 155 S N 1.830 117.560 115.700 0.050 0.000 2.377 155 S HA -0.299 4.171 4.470 -0.000 0.000 0.224 155 S C 1.861 176.485 174.600 0.041 0.000 1.042 155 S CA 2.033 60.258 58.200 0.042 0.000 1.086 155 S CB -1.514 61.706 63.200 0.033 0.000 0.995 155 S HN 0.554 nan 8.310 nan 0.000 0.428 156 V N 2.255 122.196 119.914 0.045 0.000 2.311 156 V HA -0.245 3.875 4.120 -0.000 0.000 0.259 156 V C 2.521 178.639 176.094 0.040 0.000 1.086 156 V CA 2.332 64.665 62.300 0.055 0.000 1.078 156 V CB -1.146 30.715 31.823 0.062 0.000 0.668 156 V HN 0.510 nan 8.190 nan 0.000 0.452 157 L N -0.007 121.240 121.223 0.039 0.000 2.049 157 L HA 0.140 4.480 4.340 -0.000 0.000 0.203 157 L C 2.451 179.321 176.870 0.000 0.000 1.074 157 L CA 2.080 56.935 54.840 0.026 0.000 0.749 157 L CB -1.077 41.028 42.059 0.076 0.000 0.907 157 L HN 0.201 nan 8.230 nan 0.000 0.439 158 A N 0.654 123.489 122.820 0.025 0.000 1.870 158 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 158 A C 1.675 179.248 177.584 -0.018 0.000 1.286 158 A CA 2.445 54.490 52.037 0.014 0.000 0.682 158 A CB -1.634 17.384 19.000 0.031 0.000 0.844 158 A HN 0.701 nan 8.150 nan 0.000 0.460 159 D N -0.836 119.558 120.400 -0.010 0.000 2.348 159 D HA -0.015 4.625 4.640 -0.000 0.000 0.248 159 D C 1.179 177.437 176.300 -0.070 0.000 1.142 159 D CA 0.753 54.742 54.000 -0.019 0.000 0.904 159 D CB -0.367 40.441 40.800 0.014 0.000 0.901 159 D HN 0.592 nan 8.370 nan 0.000 0.523 160 M N -0.607 118.908 119.600 -0.142 0.000 2.545 160 M HA 0.149 4.629 4.480 -0.000 0.000 0.264 160 M C 1.298 177.404 176.300 -0.323 0.000 1.155 160 M CA 0.453 55.526 55.300 -0.378 0.000 1.162 160 M CB 0.317 32.696 32.600 -0.369 0.000 1.330 160 M HN 0.004 nan 8.290 nan 0.000 0.479 161 L N -0.648 120.474 121.223 -0.167 0.000 2.145 161 L HA 0.024 4.364 4.340 -0.000 0.000 0.201 161 L C 2.468 179.282 176.870 -0.094 0.000 1.075 161 L CA 0.699 55.464 54.840 -0.126 0.000 0.773 161 L CB -0.563 41.445 42.059 -0.085 0.000 0.936 161 L HN 0.234 nan 8.230 nan 0.000 0.451 162 R N -0.418 120.042 120.500 -0.066 0.000 2.261 162 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 162 R C 2.031 178.308 176.300 -0.038 0.000 1.141 162 R CA 1.547 57.624 56.100 -0.039 0.000 1.001 162 R CB -0.145 30.143 30.300 -0.020 0.000 0.866 162 R HN 0.290 nan 8.270 nan 0.000 0.468 163 T N 0.702 115.218 114.554 -0.064 0.000 2.732 163 T HA -0.026 4.323 4.350 -0.000 0.000 0.261 163 T C 1.311 175.989 174.700 -0.036 0.000 1.040 163 T CA 0.625 62.701 62.100 -0.041 0.000 1.145 163 T CB 0.037 68.853 68.868 -0.087 0.000 0.866 163 T HN 0.105 nan 8.240 nan 0.000 0.427 164 L N 1.378 122.557 121.223 -0.072 0.000 2.700 164 L HA 0.127 4.467 4.340 -0.000 0.000 0.240 164 L C 0.791 177.637 176.870 -0.041 0.000 1.162 164 L CA 1.006 55.814 54.840 -0.053 0.000 0.874 164 L CB -1.129 40.885 42.059 -0.077 0.000 1.001 164 L HN 0.371 nan 8.230 nan 0.000 0.447 165 R N -0.089 120.389 120.500 -0.035 0.000 3.770 165 R HA -0.191 4.149 4.340 -0.000 0.000 0.305 165 R C 0.390 176.669 176.300 -0.035 0.000 1.184 165 R CA 0.467 56.550 56.100 -0.028 0.000 0.823 165 R CB -2.017 28.272 30.300 -0.019 0.000 1.285 165 R HN 0.414 nan 8.270 nan 0.000 0.499 166 R N 1.467 121.939 120.500 -0.047 0.000 4.017 166 R HA 0.178 4.518 4.340 -0.000 0.000 0.272 166 R C 1.567 177.841 176.300 -0.044 0.000 1.516 166 R CA -0.558 55.510 56.100 -0.052 0.000 1.519 166 R CB 0.265 30.521 30.300 -0.074 0.000 1.422 166 R HN -0.065 nan 8.270 nan 0.000 0.719 167 L N 1.317 122.521 121.223 -0.031 0.000 2.054 167 L HA -0.338 4.002 4.340 -0.000 0.000 0.220 167 L C 1.969 178.825 176.870 -0.023 0.000 1.081 167 L CA 2.050 56.877 54.840 -0.022 0.000 0.780 167 L CB -1.262 40.788 42.059 -0.015 0.000 0.893 167 L HN 0.493 nan 8.230 nan 0.000 0.438 168 D N 0.276 120.659 120.400 -0.028 0.000 2.177 168 D HA -0.270 4.370 4.640 -0.000 0.000 0.189 168 D C 2.226 178.508 176.300 -0.031 0.000 1.002 168 D CA 1.356 55.339 54.000 -0.028 0.000 0.845 168 D CB -0.768 40.011 40.800 -0.035 0.000 0.960 168 D HN 0.211 nan 8.370 nan 0.000 0.447 169 L N 0.681 121.874 121.223 -0.050 0.000 2.012 169 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 169 L C 3.090 179.943 176.870 -0.027 0.000 1.073 169 L CA 1.070 55.876 54.840 -0.057 0.000 0.748 169 L CB -1.210 40.791 42.059 -0.097 0.000 0.891 169 L HN 0.368 nan 8.230 nan 0.000 0.431 170 C N -0.489 118.795 119.300 -0.026 0.000 2.401 170 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 170 C C 3.059 178.055 174.990 0.009 0.000 1.233 170 C CA 1.695 60.708 59.018 -0.009 0.000 1.753 170 C CB -0.776 26.955 27.740 -0.015 0.000 2.029 170 C HN 0.725 nan 8.230 nan 0.000 0.478 171 Q N -0.302 119.501 119.800 0.005 0.000 2.008 171 Q HA -0.235 4.105 4.340 -0.000 0.000 0.196 171 Q C 2.317 178.335 176.000 0.030 0.000 0.973 171 Q CA 1.665 57.478 55.803 0.016 0.000 0.826 171 Q CB -0.747 27.996 28.738 0.008 0.000 0.894 171 Q HN 0.803 nan 8.270 nan 0.000 0.439 172 Q N -0.114 119.698 119.800 0.020 0.000 2.376 172 Q HA -0.169 4.171 4.340 -0.000 0.000 0.211 172 Q C 1.483 177.521 176.000 0.064 0.000 0.986 172 Q CA 0.945 56.766 55.803 0.030 0.000 0.886 172 Q CB 0.075 28.813 28.738 0.000 0.000 0.927 172 Q HN 0.422 nan 8.270 nan 0.000 0.457 173 L N -0.961 120.303 121.223 0.068 0.000 2.607 173 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 173 L C 0.863 177.830 176.870 0.162 0.000 1.123 173 L CA 0.390 55.297 54.840 0.113 0.000 0.890 173 L CB 1.093 43.200 42.059 0.079 0.000 1.103 173 L HN 0.008 nan 8.230 nan 0.000 0.468 174 V N -1.958 118.024 119.914 0.114 0.000 3.612 174 V HA 0.124 4.244 4.120 -0.000 0.000 0.268 174 V C 1.890 178.026 176.094 0.070 0.000 1.365 174 V CA 0.215 62.567 62.300 0.087 0.000 1.044 174 V CB 0.359 32.211 31.823 0.048 0.000 0.820 174 V HN 0.269 nan 8.190 nan 0.000 0.444 175 E N -0.042 120.209 120.200 0.086 0.000 2.268 175 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 175 E C 1.849 178.506 176.600 0.095 0.000 0.995 175 E CA 1.393 57.834 56.400 0.069 0.000 0.836 175 E CB 0.015 29.755 29.700 0.067 0.000 0.763 175 E HN 0.785 nan 8.360 nan 0.000 0.491 176 Y N 1.562 121.872 120.300 0.016 0.000 2.201 176 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 176 Y C 2.060 177.963 175.900 0.004 0.000 1.119 176 Y CA 1.531 59.643 58.100 0.019 0.000 1.127 176 Y CB -0.297 38.188 38.460 0.041 0.000 1.019 176 Y HN -0.122 nan 8.280 nan 0.000 0.514 177 E N -0.016 120.093 120.200 -0.152 0.000 2.352 177 E HA -0.295 4.055 4.350 -0.000 0.000 0.203 177 E C 1.861 178.319 176.600 -0.236 0.000 1.024 177 E CA 1.593 57.845 56.400 -0.247 0.000 0.842 177 E CB -0.013 29.674 29.700 -0.021 0.000 0.753 177 E HN 0.714 nan 8.360 nan 0.000 0.508 178 Q N -0.439 119.260 119.800 -0.168 0.000 2.019 178 Q HA -0.098 4.242 4.340 -0.000 0.000 0.195 178 Q C 2.230 178.131 176.000 -0.165 0.000 0.981 178 Q CA 0.783 56.512 55.803 -0.124 0.000 0.832 178 Q CB -0.127 28.581 28.738 -0.049 0.000 0.902 178 Q HN 0.252 nan 8.270 nan 0.000 0.461 179 Q N 0.764 120.489 119.800 -0.125 0.000 2.028 179 Q HA -0.276 4.064 4.340 -0.000 0.000 0.213 179 Q C 2.105 178.010 176.000 -0.159 0.000 1.017 179 Q CA 1.884 57.629 55.803 -0.098 0.000 0.875 179 Q CB -0.208 28.509 28.738 -0.035 0.000 0.962 179 Q HN 0.268 nan 8.270 nan 0.000 0.413 180 E N 0.729 120.743 120.200 -0.311 0.000 2.013 180 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 180 E C 1.930 178.391 176.600 -0.232 0.000 1.018 180 E CA 1.506 57.701 56.400 -0.341 0.000 0.834 180 E CB -0.250 29.012 29.700 -0.731 0.000 0.770 180 E HN 0.371 nan 8.360 nan 0.000 0.459 181 Q N -0.473 119.150 119.800 -0.295 0.000 2.585 181 Q HA -0.146 4.194 4.340 -0.000 0.000 0.219 181 Q C 1.167 176.988 176.000 -0.299 0.000 0.984 181 Q CA 0.786 56.458 55.803 -0.218 0.000 0.915 181 Q CB 0.060 28.672 28.738 -0.210 0.000 0.967 181 Q HN 0.267 nan 8.270 nan 0.000 0.530 182 A N 0.803 123.453 122.820 -0.284 0.000 2.930 182 A HA -0.003 4.317 4.320 -0.000 0.000 0.213 182 A C 1.596 179.018 177.584 -0.270 0.000 2.276 182 A CA 0.522 52.310 52.037 -0.414 0.000 1.182 182 A CB -0.577 18.309 19.000 -0.190 0.000 1.301 182 A HN 0.427 nan 8.150 nan 0.000 0.481 183 R N -1.277 119.205 120.500 -0.030 0.000 2.196 183 R HA -0.312 4.028 4.340 -0.000 0.000 0.244 183 R C 1.667 178.102 176.300 0.225 0.000 1.121 183 R CA 2.405 58.585 56.100 0.133 0.000 0.930 183 R CB -1.477 28.924 30.300 0.168 0.000 0.890 183 R HN 0.483 nan 8.270 nan 0.000 0.435 184 Y N 2.048 122.354 120.300 0.010 0.000 2.940 184 Y HA -0.163 4.387 4.550 -0.000 0.000 0.313 184 Y C 0.896 176.720 175.900 -0.127 0.000 1.178 184 Y CA 0.818 58.832 58.100 -0.143 0.000 1.441 184 Y CB 0.023 38.338 38.460 -0.242 0.000 0.997 184 Y HN 0.242 nan 8.280 nan 0.000 0.553 185 R N -3.446 117.035 120.500 -0.033 0.000 2.700 185 R HA 0.017 4.357 4.340 -0.000 0.000 0.151 185 R C 1.150 177.571 176.300 0.201 0.000 0.918 185 R CA 0.332 56.398 56.100 -0.057 0.000 1.891 185 R CB -0.348 29.850 30.300 -0.170 0.000 1.667 185 R HN 0.439 nan 8.270 nan 0.000 0.523 186 Y N -0.302 120.033 120.300 0.059 0.000 2.509 186 Y HA 0.046 4.596 4.550 -0.000 0.000 0.270 186 Y C 2.361 178.299 175.900 0.063 0.000 1.103 186 Y CA 0.203 58.332 58.100 0.048 0.000 1.278 186 Y CB 0.541 39.024 38.460 0.039 0.000 1.087 186 Y HN 0.070 nan 8.280 nan 0.000 0.542 187 C N -0.343 119.119 119.300 0.270 0.000 2.611 187 C HA -0.032 4.428 4.460 -0.000 0.000 0.283 187 C C 1.808 176.873 174.990 0.125 0.000 1.340 187 C CA 0.262 59.379 59.018 0.165 0.000 1.716 187 C CB -1.037 26.791 27.740 0.147 0.000 2.134 187 C HN 0.464 nan 8.230 nan 0.000 0.526 188 Y N 1.769 122.086 120.300 0.029 0.000 2.497 188 Y HA 0.289 4.839 4.550 -0.000 0.000 0.345 188 Y C 1.466 177.356 175.900 -0.018 0.000 1.204 188 Y CA 0.379 58.474 58.100 -0.008 0.000 1.265 188 Y CB -1.046 37.377 38.460 -0.062 0.000 1.121 188 Y HN 0.445 nan 8.280 nan 0.000 0.493 189 A N 0.574 123.479 122.820 0.141 0.000 2.984 189 A HA 0.561 4.881 4.320 -0.000 0.000 0.212 189 A C 1.503 179.117 177.584 0.049 0.000 2.164 189 A CA 0.242 52.336 52.037 0.094 0.000 0.982 189 A CB -0.947 18.124 19.000 0.119 0.000 1.352 189 A HN 0.230 nan 8.150 nan 0.000 0.491 190 A N 0.506 123.346 122.820 0.033 0.000 3.029 190 A HA 0.548 4.868 4.320 -0.000 0.000 0.251 190 A C 0.317 177.903 177.584 0.003 0.000 1.749 190 A CA 0.691 52.735 52.037 0.011 0.000 1.386 190 A CB -1.529 17.471 19.000 -0.001 0.000 1.043 190 A HN 1.546 nan 8.150 nan 0.000 0.638 191 S N 0.000 115.701 115.700 0.002 0.000 2.498 191 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 191 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 191 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 191 S HN 0.000 nan 8.310 nan 0.000 0.517