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_D 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 0.021 0.000 0.593 3 D N 0.858 121.270 120.400 0.021 0.000 2.689 3 D HA 0.508 5.148 4.640 -0.000 0.000 0.255 3 D C -0.426 175.886 176.300 0.020 0.000 1.113 3 D CA -0.374 53.636 54.000 0.017 0.000 1.115 3 D CB 1.101 41.910 40.800 0.015 0.000 1.334 3 D HN 0.189 nan 8.370 nan 0.000 0.621 4 S N -0.694 115.013 115.700 0.012 0.000 2.743 4 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 4 S C 0.994 175.604 174.600 0.016 0.000 0.950 4 S CA 0.046 58.250 58.200 0.007 0.000 0.976 4 S CB -0.266 62.926 63.200 -0.013 0.000 0.779 4 S HN 0.313 nan 8.310 nan 0.000 0.487 5 K N -0.215 120.204 120.400 0.032 0.000 2.533 5 K HA 0.343 4.663 4.320 -0.000 0.000 0.202 5 K C -0.122 176.517 176.600 0.065 0.000 1.096 5 K CA -0.216 56.099 56.287 0.048 0.000 1.056 5 K CB 0.507 33.029 32.500 0.036 0.000 0.890 5 K HN -0.057 nan 8.250 nan 0.000 0.552 6 E N 0.662 120.901 120.200 0.066 0.000 2.703 6 E HA 0.142 4.492 4.350 -0.000 0.000 0.214 6 E C -0.820 175.827 176.600 0.079 0.000 0.944 6 E CA -0.015 56.429 56.400 0.074 0.000 1.299 6 E CB 1.866 31.599 29.700 0.056 0.000 1.189 6 E HN 0.047 nan 8.360 nan 0.000 0.597 7 V N 3.264 123.226 119.914 0.080 0.000 2.509 7 V HA 0.323 4.443 4.120 -0.000 0.000 0.289 7 V C -2.481 173.680 176.094 0.112 0.000 1.026 7 V CA -1.492 60.858 62.300 0.083 0.000 0.872 7 V CB 2.023 33.880 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 0.055 177.511 177.300 0.261 0.000 1.256 8 P CA -0.113 63.155 63.100 0.280 0.000 0.795 8 P CB 0.672 32.576 31.700 0.341 0.000 1.038 9 S N -0.431 115.546 115.700 0.462 0.000 2.671 9 S HA 0.316 4.786 4.470 -0.000 0.000 0.272 9 S C 1.174 175.862 174.600 0.148 0.000 1.174 9 S CA -0.542 57.852 58.200 0.324 0.000 1.004 9 S CB 0.133 63.610 63.200 0.462 0.000 1.077 9 S HN 0.314 nan 8.310 nan 0.000 0.553 10 L N 0.423 121.700 121.223 0.090 0.000 2.526 10 L HA 0.154 4.494 4.340 -0.000 0.000 0.210 10 L C -1.261 175.589 176.870 -0.034 0.000 1.048 10 L CA -0.033 54.797 54.840 -0.017 0.000 0.852 10 L CB -1.072 40.987 42.059 0.000 0.000 1.128 10 L HN 0.405 nan 8.230 nan 0.000 0.482 11 P HA -0.185 nan 4.420 nan 0.000 0.217 11 P C 1.478 178.894 177.300 0.194 0.000 1.150 11 P CA 1.344 64.505 63.100 0.102 0.000 0.832 11 P CB -0.005 31.785 31.700 0.151 0.000 0.787 12 F N -0.530 119.493 119.950 0.122 0.000 2.416 12 F HA 0.056 4.584 4.527 0.000 0.000 0.296 12 F C 1.844 177.718 175.800 0.124 0.000 1.099 12 F CA 0.381 58.469 58.000 0.147 0.000 1.427 12 F CB -1.237 37.788 39.000 0.041 0.000 1.079 12 F HN -0.222 nan 8.300 nan 0.000 0.536 13 L N 0.726 121.373 121.223 -0.960 0.000 1.989 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 13 L C 2.669 179.356 176.870 -0.305 0.000 1.071 13 L CA 1.550 55.918 54.840 -0.786 0.000 0.749 13 L CB -0.453 41.281 42.059 -0.542 0.000 0.890 13 L HN 0.065 nan 8.230 nan 0.000 0.431 14 R N -0.595 119.769 120.500 -0.226 0.000 2.127 14 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 14 R C 2.269 178.458 176.300 -0.185 0.000 1.134 14 R CA 1.512 57.493 56.100 -0.198 0.000 0.975 14 R CB -0.615 29.538 30.300 -0.245 0.000 0.865 14 R HN 0.564 nan 8.270 nan 0.000 0.447 15 H N -1.275 117.780 119.070 -0.026 0.000 2.535 15 H HA 0.008 4.564 4.556 0.000 0.000 0.273 15 H C 1.539 176.903 175.328 0.059 0.000 0.983 15 H CA 0.897 56.966 56.048 0.036 0.000 1.238 15 H CB 0.236 30.049 29.762 0.085 0.000 1.412 15 H HN 0.113 nan 8.280 nan 0.000 0.562 16 L N 0.523 121.824 121.223 0.129 0.000 2.145 16 L HA -0.019 4.321 4.340 -0.000 0.000 0.201 16 L C 2.003 178.921 176.870 0.080 0.000 1.075 16 L CA 0.873 55.800 54.840 0.146 0.000 0.773 16 L CB -0.628 41.524 42.059 0.156 0.000 0.936 16 L HN 0.068 nan 8.230 nan 0.000 0.451 17 L N -0.187 121.043 121.223 0.013 0.000 2.651 17 L HA -0.144 4.196 4.340 -0.000 0.000 0.236 17 L C 1.956 178.835 176.870 0.015 0.000 1.173 17 L CA 1.436 56.279 54.840 0.003 0.000 0.843 17 L CB -0.791 41.247 42.059 -0.034 0.000 0.964 17 L HN 0.439 nan 8.230 nan 0.000 0.454 18 E N -0.749 119.473 120.200 0.036 0.000 2.057 18 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 18 E C 1.620 178.253 176.600 0.055 0.000 0.969 18 E CA 0.685 57.110 56.400 0.042 0.000 0.812 18 E CB -0.013 29.724 29.700 0.063 0.000 0.777 18 E HN 0.568 nan 8.360 nan 0.000 0.455 19 E N 0.489 120.733 120.200 0.074 0.000 2.516 19 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 19 E C -0.082 176.553 176.600 0.058 0.000 1.069 19 E CA 0.143 56.585 56.400 0.069 0.000 0.876 19 E CB 0.158 29.908 29.700 0.084 0.000 0.843 19 E HN 0.167 nan 8.360 nan 0.000 0.530 20 L N 2.711 123.966 121.223 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 -0.912 53.955 54.840 0.045 0.000 0.816 20 L CB 0.494 42.577 42.059 0.039 0.000 1.191 20 L HN 0.081 nan 8.230 nan 0.000 0.431 21 D N 1.016 121.443 120.400 0.046 0.000 2.151 21 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 21 D C 1.227 177.558 176.300 0.051 0.000 1.365 21 D CA 0.103 54.133 54.000 0.050 0.000 0.925 21 D CB 0.427 41.264 40.800 0.061 0.000 1.316 21 D HN 0.343 nan 8.370 nan 0.000 0.531 22 S N -2.179 113.556 115.700 0.059 0.000 2.436 22 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 22 S C 1.707 176.353 174.600 0.076 0.000 1.014 22 S CA 1.039 59.271 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 1.406 120.472 119.070 -0.007 0.000 2.307 23 H HA 0.141 4.697 4.556 -0.000 0.000 0.303 23 H C 1.837 177.157 175.328 -0.013 0.000 1.073 23 H CA 2.140 58.180 56.048 -0.013 0.000 1.338 23 H CB -0.319 29.432 29.762 -0.017 0.000 1.389 23 H HN 0.468 nan 8.280 nan 0.000 0.503 24 E N -0.333 119.867 120.200 0.000 0.000 2.463 24 E HA -0.119 4.231 4.350 -0.000 0.000 0.201 24 E C 0.869 177.436 176.600 -0.054 0.000 1.045 24 E CA 0.838 57.202 56.400 -0.061 0.000 0.872 24 E CB 0.124 29.833 29.700 0.014 0.000 0.797 24 E HN 0.624 nan 8.360 nan 0.000 0.538 25 D N -0.274 120.103 120.400 -0.037 0.000 2.255 25 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 25 D C 1.862 178.143 176.300 -0.031 0.000 0.997 25 D CA 0.870 54.859 54.000 -0.019 0.000 0.906 25 D CB -0.345 40.455 40.800 -0.000 0.000 1.047 25 D HN -0.101 nan 8.370 nan 0.000 0.458 26 S N -0.364 115.310 115.700 -0.043 0.000 2.420 26 S HA -0.152 4.318 4.470 -0.000 0.000 0.237 26 S C 1.885 176.444 174.600 -0.067 0.000 1.023 26 S CA 0.759 58.934 58.200 -0.042 0.000 0.991 26 S CB -0.340 62.831 63.200 -0.048 0.000 0.792 26 S HN 0.195 nan 8.310 nan 0.000 0.488 27 L N 0.555 121.687 121.223 -0.153 0.000 2.072 27 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 27 L C 2.184 179.027 176.870 -0.045 0.000 1.079 27 L CA 1.331 56.058 54.840 -0.189 0.000 0.752 27 L CB -0.418 41.431 42.059 -0.350 0.000 0.906 27 L HN 0.396 nan 8.230 nan 0.000 0.436 28 L N -0.661 120.544 121.223 -0.030 0.000 2.093 28 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 28 L C 2.253 179.160 176.870 0.060 0.000 1.085 28 L CA 1.828 56.678 54.840 0.016 0.000 0.755 28 L CB -0.717 41.348 42.059 0.010 0.000 0.904 28 L HN 0.437 nan 8.230 nan 0.000 0.435 29 L N -0.980 120.278 121.223 0.058 0.000 2.042 29 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 29 L C 2.335 179.272 176.870 0.112 0.000 1.076 29 L CA 2.288 57.174 54.840 0.077 0.000 0.749 29 L CB -1.391 40.701 42.059 0.055 0.000 0.893 29 L HN 0.331 nan 8.230 nan 0.000 0.432 30 F N 0.265 120.184 119.950 -0.052 0.000 2.046 30 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 30 F C 2.228 178.003 175.800 -0.042 0.000 1.123 30 F CA 2.133 60.087 58.000 -0.077 0.000 1.199 30 F CB -0.568 38.342 39.000 -0.150 0.000 0.972 30 F HN 0.074 nan 8.300 nan 0.000 0.474 31 L N 0.268 121.593 121.223 0.170 0.000 2.386 31 L HA -0.261 4.079 4.340 -0.000 0.000 0.220 31 L C 0.411 177.193 176.870 -0.147 0.000 1.115 31 L CA 1.272 56.102 54.840 -0.018 0.000 0.780 31 L CB -0.754 41.310 42.059 0.009 0.000 0.902 31 L HN 0.606 nan 8.230 nan 0.000 0.442 32 C N -3.965 115.320 119.300 -0.025 0.000 3.287 32 C HA 0.401 4.861 4.460 -0.000 0.000 0.260 32 C C 0.501 175.563 174.990 0.120 0.000 1.133 32 C CA -0.829 58.279 59.018 0.150 0.000 1.402 32 C CB -0.479 27.507 27.740 0.410 0.000 1.832 32 C HN 0.410 nan 8.230 nan 0.000 0.509 33 H N -0.274 118.738 119.070 -0.096 0.000 3.360 33 H HA 0.310 4.866 4.556 -0.000 0.000 0.262 33 H C 0.980 176.267 175.328 -0.068 0.000 1.149 33 H CA 0.591 56.578 56.048 -0.102 0.000 1.181 33 H CB 0.456 30.093 29.762 -0.207 0.000 1.564 33 H HN 0.501 nan 8.280 nan 0.000 0.565 34 D N -0.273 120.043 120.400 -0.141 0.000 2.366 34 D HA 0.200 4.840 4.640 -0.000 0.000 0.205 34 D C 1.479 177.744 176.300 -0.059 0.000 1.022 34 D CA 0.881 54.795 54.000 -0.144 0.000 0.868 34 D CB 0.776 41.545 40.800 -0.052 0.000 0.953 34 D HN 0.496 nan 8.370 nan 0.000 0.514 35 A N 0.500 123.328 122.820 0.013 0.000 2.013 35 A HA 0.463 4.783 4.320 -0.000 0.000 0.204 35 A C 1.478 179.004 177.584 -0.098 0.000 1.262 35 A CA 0.537 52.548 52.037 -0.044 0.000 0.800 35 A CB 0.421 19.349 19.000 -0.120 0.000 0.909 35 A HN 0.092 nan 8.150 nan 0.000 0.472 36 A N 1.433 124.216 122.820 -0.062 0.000 3.219 36 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 36 A C -2.516 175.038 177.584 -0.051 0.000 1.081 36 A CA -1.396 50.606 52.037 -0.058 0.000 0.995 36 A CB -0.412 18.569 19.000 -0.031 0.000 1.067 36 A HN 0.261 nan 8.150 nan 0.000 0.533 37 P HA 0.109 nan 4.420 nan 0.000 0.255 37 P C 1.010 178.286 177.300 -0.041 0.000 1.173 37 P CA 2.135 65.163 63.100 -0.120 0.000 0.780 37 P CB 0.466 32.082 31.700 -0.140 0.000 0.758 38 G N 2.872 111.680 108.800 0.013 0.000 2.493 38 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 38 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 38 G C 0.283 175.208 174.900 0.040 0.000 1.109 38 G CA -0.129 44.991 45.100 0.033 0.000 0.689 38 G HN 0.655 nan 8.290 nan 0.000 0.516 39 C N 2.273 121.589 119.300 0.026 0.000 2.591 39 C HA 0.438 4.898 4.460 -0.000 0.000 0.391 39 C C 1.955 176.966 174.990 0.035 0.000 1.324 39 C CA 1.177 60.209 59.018 0.023 0.000 1.675 39 C CB 0.237 27.988 27.740 0.017 0.000 2.600 39 C HN 0.724 nan 8.230 nan 0.000 0.609 40 T N 0.733 115.301 114.554 0.022 0.000 3.066 40 T HA 0.100 4.450 4.350 -0.000 0.000 0.176 40 T C 0.526 175.236 174.700 0.017 0.000 0.826 40 T CA -0.027 62.086 62.100 0.021 0.000 1.280 40 T CB -0.534 68.342 68.868 0.014 0.000 2.214 40 T HN 0.741 nan 8.240 nan 0.000 0.399 41 T N 2.777 117.337 114.554 0.009 0.000 2.860 41 T HA -0.033 4.317 4.350 -0.000 0.000 0.295 41 T C 1.655 176.360 174.700 0.008 0.000 1.041 41 T CA -0.004 62.099 62.100 0.005 0.000 1.132 41 T CB 0.264 69.131 68.868 -0.002 0.000 1.072 41 T HN 0.151 nan 8.240 nan 0.000 0.504 42 V N 3.480 123.399 119.914 0.008 0.000 2.380 42 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 42 V C 2.684 178.781 176.094 0.005 0.000 1.063 42 V CA 2.420 64.727 62.300 0.013 0.000 1.055 42 V CB -1.137 30.692 31.823 0.009 0.000 0.657 42 V HN 1.054 nan 8.190 nan 0.000 0.455 43 T N -1.204 113.346 114.554 -0.007 0.000 2.652 43 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 43 T C 1.982 176.674 174.700 -0.013 0.000 1.039 43 T CA 1.522 63.612 62.100 -0.018 0.000 1.153 43 T CB -0.319 68.534 68.868 -0.025 0.000 0.863 43 T HN 0.375 nan 8.240 nan 0.000 0.428 44 Q N 0.622 120.418 119.800 -0.007 0.000 2.082 44 Q HA -0.229 4.111 4.340 -0.000 0.000 0.211 44 Q C 2.652 178.649 176.000 -0.004 0.000 1.002 44 Q CA 2.236 58.036 55.803 -0.005 0.000 0.868 44 Q CB -0.769 27.970 28.738 0.002 0.000 0.931 44 Q HN 0.582 nan 8.270 nan 0.000 0.414 45 A N 0.564 123.388 122.820 0.008 0.000 1.858 45 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 45 A C 2.321 179.903 177.584 -0.004 0.000 1.190 45 A CA 1.510 53.555 52.037 0.013 0.000 0.617 45 A CB -0.887 18.139 19.000 0.044 0.000 0.827 45 A HN 0.377 nan 8.150 nan 0.000 0.443 46 L N -0.972 120.252 121.223 0.001 0.000 2.012 46 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 46 L C 2.810 179.661 176.870 -0.032 0.000 1.073 46 L CA 1.485 56.318 54.840 -0.012 0.000 0.748 46 L CB -0.942 41.109 42.059 -0.013 0.000 0.891 46 L HN 0.623 nan 8.230 nan 0.000 0.431 47 C N -0.691 118.592 119.300 -0.030 0.000 2.396 47 C HA -0.238 4.222 4.460 -0.000 0.000 0.277 47 C C 3.395 178.361 174.990 -0.039 0.000 1.231 47 C CA 1.740 60.738 59.018 -0.033 0.000 1.775 47 C CB -0.579 27.145 27.740 -0.027 0.000 2.036 47 C HN 0.614 nan 8.230 nan 0.000 0.484 48 S N -0.942 114.731 115.700 -0.044 0.000 2.436 48 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 48 S C 1.710 176.256 174.600 -0.089 0.000 1.014 48 S CA 0.927 59.093 58.200 -0.058 0.000 0.950 48 S CB -0.201 62.967 63.200 -0.055 0.000 0.784 48 S HN 0.676 nan 8.310 nan 0.000 0.504 49 L N 0.690 121.850 121.223 -0.106 0.000 2.095 49 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 49 L C 2.818 179.616 176.870 -0.119 0.000 1.080 49 L CA 1.163 55.900 54.840 -0.170 0.000 0.759 49 L CB -0.831 41.110 42.059 -0.197 0.000 0.914 49 L HN 0.354 nan 8.230 nan 0.000 0.439 50 S N -0.222 115.436 115.700 -0.071 0.000 2.359 50 S HA -0.340 4.130 4.470 -0.000 0.000 0.222 50 S C 2.012 176.585 174.600 -0.044 0.000 1.038 50 S CA 2.204 60.378 58.200 -0.044 0.000 1.051 50 S CB -0.189 62.992 63.200 -0.031 0.000 0.944 50 S HN 0.465 nan 8.310 nan 0.000 0.433 51 Q N 0.159 119.931 119.800 -0.047 0.000 1.993 51 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 51 Q C 2.340 178.310 176.000 -0.051 0.000 0.984 51 Q CA 1.753 57.531 55.803 -0.041 0.000 0.837 51 Q CB -0.448 28.267 28.738 -0.038 0.000 0.902 51 Q HN 0.683 nan 8.270 nan 0.000 0.423 52 Q N -0.345 119.412 119.800 -0.072 0.000 2.458 52 Q HA -0.214 4.126 4.340 -0.000 0.000 0.215 52 Q C 0.314 176.267 176.000 -0.078 0.000 0.989 52 Q CA 1.076 56.830 55.803 -0.082 0.000 0.895 52 Q CB 0.115 28.781 28.738 -0.121 0.000 0.934 52 Q HN 0.262 nan 8.270 nan 0.000 0.475 53 R N -1.413 119.044 120.500 -0.070 0.000 3.919 53 R HA -0.200 4.140 4.340 -0.000 0.000 0.412 53 R C 0.186 176.446 176.300 -0.066 0.000 1.102 53 R CA 1.522 57.593 56.100 -0.050 0.000 1.082 53 R CB -1.347 28.934 30.300 -0.031 0.000 1.671 53 R HN 0.347 nan 8.270 nan 0.000 0.540 54 K N -0.179 120.140 120.400 -0.135 0.000 2.166 54 K HA 0.052 4.372 4.320 -0.000 0.000 0.201 54 K C 1.128 177.625 176.600 -0.171 0.000 1.052 54 K CA 0.519 56.686 56.287 -0.201 0.000 0.969 54 K CB 0.026 32.268 32.500 -0.430 0.000 0.761 54 K HN -0.024 nan 8.250 nan 0.000 0.459 55 L N 3.764 124.890 121.223 -0.162 0.000 3.515 55 L HA -0.043 4.297 4.340 -0.000 0.000 0.248 55 L C 0.341 177.246 176.870 0.058 0.000 1.499 55 L CA 0.588 55.406 54.840 -0.036 0.000 1.101 55 L CB -1.622 40.417 42.059 -0.034 0.000 1.434 55 L HN 0.144 nan 8.230 nan 0.000 0.451 56 T N -1.888 112.724 114.554 0.097 0.000 2.698 56 T HA 0.056 4.406 4.350 -0.000 0.000 0.295 56 T C 1.220 176.014 174.700 0.155 0.000 1.007 56 T CA -0.341 61.827 62.100 0.113 0.000 0.980 56 T CB 0.715 69.650 68.868 0.111 0.000 1.036 56 T HN 0.294 nan 8.240 nan 0.000 0.526 57 L N 0.708 122.024 121.223 0.156 0.000 2.068 57 L HA 0.132 4.472 4.340 -0.000 0.000 0.204 57 L C 2.762 179.746 176.870 0.189 0.000 1.076 57 L CA 2.333 57.298 54.840 0.210 0.000 0.753 57 L CB -1.948 40.225 42.059 0.191 0.000 0.910 57 L HN 0.965 nan 8.230 nan 0.000 0.439 58 A N 0.471 123.371 122.820 0.134 0.000 1.841 58 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 58 A C 2.502 180.138 177.584 0.087 0.000 1.199 58 A CA 2.428 54.520 52.037 0.091 0.000 0.621 58 A CB -1.225 17.817 19.000 0.069 0.000 0.835 58 A HN 0.563 nan 8.150 nan 0.000 0.445 59 A N -0.719 122.176 122.820 0.125 0.000 1.971 59 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 59 A C 2.160 179.817 177.584 0.120 0.000 1.182 59 A CA 1.959 54.083 52.037 0.145 0.000 0.649 59 A CB -0.608 18.595 19.000 0.338 0.000 0.818 59 A HN 0.548 nan 8.150 nan 0.000 0.458 60 L N 0.126 121.440 121.223 0.153 0.000 2.005 60 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 60 L C 2.505 179.390 176.870 0.026 0.000 1.072 60 L CA 2.188 57.107 54.840 0.132 0.000 0.744 60 L CB -1.183 41.004 42.059 0.214 0.000 0.895 60 L HN 0.276 nan 8.230 nan 0.000 0.433 61 V N 0.584 120.491 119.914 -0.011 0.000 2.527 61 V HA -0.317 3.803 4.120 -0.000 0.000 0.255 61 V C 2.516 178.568 176.094 -0.071 0.000 1.081 61 V CA 1.911 64.121 62.300 -0.151 0.000 1.092 61 V CB -0.680 31.081 31.823 -0.103 0.000 0.673 61 V HN 0.514 nan 8.190 nan 0.000 0.470 62 E N -0.328 119.868 120.200 -0.007 0.000 2.021 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 62 E C 2.280 178.904 176.600 0.040 0.000 0.980 62 E CA 1.234 57.667 56.400 0.055 0.000 0.803 62 E CB -0.270 29.438 29.700 0.013 0.000 0.766 62 E HN 0.507 nan 8.360 nan 0.000 0.449 63 M N 0.871 120.465 119.600 -0.011 0.000 2.146 63 M HA -0.243 4.237 4.480 -0.000 0.000 0.256 63 M C 2.471 178.763 176.300 -0.013 0.000 1.075 63 M CA 1.453 56.741 55.300 -0.020 0.000 1.082 63 M CB -0.397 32.206 32.600 0.004 0.000 1.355 63 M HN 0.170 nan 8.290 nan 0.000 0.402 64 L N -1.270 119.941 121.223 -0.021 0.000 2.068 64 L HA -0.196 4.144 4.340 -0.000 0.000 0.204 64 L C 2.577 179.451 176.870 0.006 0.000 1.076 64 L CA 1.084 55.902 54.840 -0.038 0.000 0.753 64 L CB -0.446 41.527 42.059 -0.143 0.000 0.910 64 L HN 0.187 nan 8.230 nan 0.000 0.439 65 Y N -0.016 120.217 120.300 -0.111 0.000 2.298 65 Y HA -0.255 4.295 4.550 -0.000 0.000 0.287 65 Y C 2.098 177.962 175.900 -0.060 0.000 1.164 65 Y CA 1.762 59.812 58.100 -0.083 0.000 1.229 65 Y CB -0.414 37.999 38.460 -0.078 0.000 0.977 65 Y HN -0.003 nan 8.280 nan 0.000 0.538 66 V N -0.088 119.758 119.914 -0.113 0.000 2.379 66 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 66 V C 2.206 178.214 176.094 -0.144 0.000 1.035 66 V CA 1.448 63.642 62.300 -0.177 0.000 1.035 66 V CB -0.649 31.117 31.823 -0.096 0.000 0.673 66 V HN 0.316 nan 8.190 nan 0.000 0.457 67 L N 0.192 121.364 121.223 -0.086 0.000 2.721 67 L HA -0.035 4.305 4.340 -0.000 0.000 0.241 67 L C 0.659 177.492 176.870 -0.062 0.000 1.168 67 L CA 0.516 55.320 54.840 -0.061 0.000 0.866 67 L CB -1.243 40.797 42.059 -0.031 0.000 0.996 67 L HN 0.508 nan 8.230 nan 0.000 0.451 68 Q N 1.140 120.874 119.800 -0.110 0.000 2.448 68 Q HA -0.192 4.148 4.340 -0.000 0.000 0.356 68 Q C -0.002 175.971 176.000 -0.044 0.000 1.430 68 Q CA 0.612 56.349 55.803 -0.111 0.000 1.011 68 Q CB -0.901 27.769 28.738 -0.113 0.000 1.203 68 Q HN 0.531 nan 8.270 nan 0.000 0.351 69 R N 1.034 121.524 120.500 -0.018 0.000 2.564 69 R HA 0.185 4.525 4.340 -0.000 0.000 0.282 69 R C 0.510 176.828 176.300 0.029 0.000 1.573 69 R CA -0.537 55.569 56.100 0.010 0.000 1.588 69 R CB 0.431 30.742 30.300 0.019 0.000 1.154 69 R HN 0.261 nan 8.270 nan 0.000 0.606 70 M N 0.972 120.594 119.600 0.036 0.000 2.202 70 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 70 M C 1.812 178.145 176.300 0.054 0.000 1.063 70 M CA 1.668 57.001 55.300 0.054 0.000 1.097 70 M CB -0.370 32.261 32.600 0.052 0.000 1.382 70 M HN 0.415 nan 8.290 nan 0.000 0.413 71 D N 0.020 120.449 120.400 0.048 0.000 2.103 71 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 71 D C 1.983 178.331 176.300 0.079 0.000 0.997 71 D CA 1.556 55.589 54.000 0.055 0.000 0.833 71 D CB -0.848 39.979 40.800 0.046 0.000 0.961 71 D HN 0.386 nan 8.370 nan 0.000 0.447 72 L N -0.068 121.206 121.223 0.086 0.000 2.275 72 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 72 L C 2.706 179.681 176.870 0.175 0.000 1.119 72 L CA 0.233 55.154 54.840 0.135 0.000 0.790 72 L CB -0.158 41.974 42.059 0.122 0.000 0.919 72 L HN 0.044 nan 8.230 nan 0.000 0.443 73 L N -0.813 120.463 121.223 0.089 0.000 2.395 73 L HA -0.144 4.196 4.340 -0.000 0.000 0.218 73 L C 2.209 179.175 176.870 0.161 0.000 1.130 73 L CA 1.012 55.884 54.840 0.054 0.000 0.826 73 L CB -0.103 41.956 42.059 0.000 0.000 0.941 73 L HN 0.250 nan 8.230 nan 0.000 0.451 74 K N -0.759 119.724 120.400 0.138 0.000 2.240 74 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 74 K C 2.093 178.760 176.600 0.112 0.000 1.053 74 K CA 0.971 57.327 56.287 0.114 0.000 0.973 74 K CB 0.082 32.625 32.500 0.071 0.000 0.924 74 K HN 0.144 nan 8.250 nan 0.000 0.477 75 S N 0.944 116.710 115.700 0.109 0.000 2.595 75 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 75 S C 1.509 176.159 174.600 0.084 0.000 0.974 75 S CA 0.587 58.836 58.200 0.082 0.000 0.942 75 S CB 0.005 63.252 63.200 0.078 0.000 0.766 75 S HN 0.140 nan 8.310 nan 0.000 0.536 76 R N -1.222 119.369 120.500 0.152 0.000 2.650 76 R HA 0.328 4.668 4.340 -0.000 0.000 0.212 76 R C 0.258 176.457 176.300 -0.167 0.000 0.904 76 R CA 0.330 56.455 56.100 0.042 0.000 1.021 76 R CB -0.319 30.125 30.300 0.240 0.000 1.519 76 R HN 0.527 nan 8.270 nan 0.000 0.639 77 F N 0.261 120.202 119.950 -0.015 0.000 2.682 77 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 77 F C 1.572 177.359 175.800 -0.022 0.000 1.093 77 F CA 0.349 58.335 58.000 -0.025 0.000 1.244 77 F CB 0.438 39.442 39.000 0.008 0.000 1.052 77 F HN 0.255 nan 8.300 nan 0.000 0.573 78 G N 1.139 110.025 108.800 0.142 0.000 2.343 78 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 78 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 78 G C 0.484 175.430 174.900 0.077 0.000 0.989 78 G CA 0.483 45.629 45.100 0.077 0.000 0.627 78 G HN 0.289 nan 8.290 nan 0.000 0.549 79 L N 1.414 122.700 121.223 0.106 0.000 2.367 79 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 79 L C 1.083 177.982 176.870 0.047 0.000 1.129 79 L CA -0.026 54.851 54.840 0.062 0.000 0.839 79 L CB 1.402 43.494 42.059 0.054 0.000 1.133 79 L HN 0.251 nan 8.230 nan 0.000 0.453 80 S N 1.909 117.627 115.700 0.030 0.000 2.713 80 S HA 0.131 4.601 4.470 -0.000 0.000 0.277 80 S C 1.165 175.779 174.600 0.024 0.000 1.168 80 S CA -0.556 57.663 58.200 0.032 0.000 0.994 80 S CB 1.159 64.375 63.200 0.028 0.000 1.054 80 S HN 0.674 nan 8.310 nan 0.000 0.555 81 K N 1.030 121.459 120.400 0.049 0.000 2.160 81 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 81 K C 1.450 178.061 176.600 0.019 0.000 1.047 81 K CA 2.272 58.605 56.287 0.077 0.000 0.930 81 K CB -0.670 31.896 32.500 0.109 0.000 0.720 81 K HN 0.793 nan 8.250 nan 0.000 0.450 82 E N -1.644 118.562 120.200 0.011 0.000 2.478 82 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 82 E C 1.275 177.859 176.600 -0.026 0.000 1.046 82 E CA 1.075 57.473 56.400 -0.004 0.000 0.870 82 E CB -0.143 29.560 29.700 0.006 0.000 0.818 82 E HN 0.293 nan 8.360 nan 0.000 0.527 83 G N -0.568 108.208 108.800 -0.040 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 1.038 175.884 174.900 -0.091 0.000 1.009 83 G CA 0.097 45.169 45.100 -0.048 0.000 0.866 83 G HN 0.318 nan 8.290 nan 0.000 0.488 84 A N 1.024 123.742 122.820 -0.170 0.000 2.063 84 A HA 0.289 4.609 4.320 -0.000 0.000 0.211 84 A C 1.806 179.113 177.584 -0.461 0.000 1.177 84 A CA 1.099 52.957 52.037 -0.298 0.000 0.759 84 A CB 0.096 18.882 19.000 -0.356 0.000 0.857 84 A HN 0.236 nan 8.150 nan 0.000 0.468 85 E N 0.976 120.904 120.200 -0.453 0.000 2.516 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 85 E C 0.882 177.372 176.600 -0.185 0.000 1.069 85 E CA 0.551 56.724 56.400 -0.379 0.000 0.876 85 E CB -0.408 29.171 29.700 -0.203 0.000 0.843 85 E HN 0.692 nan 8.360 nan 0.000 0.530 86 Q N 0.798 120.510 119.800 -0.148 0.000 2.247 86 Q HA 0.225 4.565 4.340 -0.000 0.000 0.234 86 Q C 0.342 176.306 176.000 -0.061 0.000 0.899 86 Q CA 0.079 55.835 55.803 -0.078 0.000 0.951 86 Q CB -0.158 28.547 28.738 -0.054 0.000 1.057 86 Q HN 0.437 nan 8.270 nan 0.000 0.444 87 L N -4.873 116.305 121.223 -0.075 0.000 3.982 87 L HA 0.307 4.647 4.340 -0.000 0.000 0.402 87 L C -0.781 176.068 176.870 -0.035 0.000 1.254 87 L CA -0.363 54.453 54.840 -0.040 0.000 1.286 87 L CB -0.479 41.565 42.059 -0.026 0.000 1.420 87 L HN -0.021 nan 8.230 nan 0.000 0.591 88 L N 1.642 122.837 121.223 -0.047 0.000 2.436 88 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 88 L C 1.548 178.424 176.870 0.011 0.000 1.168 88 L CA 0.968 55.798 54.840 -0.016 0.000 0.815 88 L CB 1.095 43.153 42.059 -0.003 0.000 1.109 88 L HN 0.449 nan 8.230 nan 0.000 0.462 89 G N 0.413 109.225 108.800 0.019 0.000 2.299 89 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.237 89 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.237 89 G C 0.885 175.809 174.900 0.040 0.000 1.027 89 G CA 0.516 45.635 45.100 0.031 0.000 0.619 89 G HN 0.703 nan 8.290 nan 0.000 0.513 90 T N -0.007 114.570 114.554 0.039 0.000 3.400 90 T HA 0.483 4.833 4.350 -0.000 0.000 0.254 90 T C 1.155 175.902 174.700 0.079 0.000 1.153 90 T CA 1.436 63.569 62.100 0.055 0.000 1.012 90 T CB -0.301 68.595 68.868 0.046 0.000 0.994 90 T HN 1.650 nan 8.240 nan 0.000 0.555 91 S N 0.706 116.449 115.700 0.072 0.000 2.801 91 S HA 0.639 5.108 4.470 -0.000 0.000 0.312 91 S C 0.404 175.090 174.600 0.143 0.000 1.112 91 S CA -1.065 57.204 58.200 0.116 0.000 0.943 91 S CB 0.510 63.707 63.200 -0.004 0.000 1.269 91 S HN 0.393 nan 8.310 nan 0.000 0.558 92 F N -0.637 119.322 119.950 0.016 0.000 2.641 92 F HA 0.535 5.062 4.527 -0.000 0.000 0.302 92 F C -0.265 175.533 175.800 -0.004 0.000 1.098 92 F CA -0.939 57.064 58.000 0.005 0.000 1.318 92 F CB -0.258 38.740 39.000 -0.003 0.000 1.035 92 F HN 0.137 nan 8.300 nan 0.000 0.551 93 L N 3.147 124.088 121.223 -0.470 0.000 2.268 93 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 93 L C 0.365 177.136 176.870 -0.165 0.000 1.064 93 L CA -0.712 53.876 54.840 -0.419 0.000 0.824 93 L CB 0.629 42.447 42.059 -0.402 0.000 1.202 93 L HN 0.218 nan 8.230 nan 0.000 0.433 94 T N -0.619 113.868 114.554 -0.112 0.000 2.903 94 T HA 0.014 4.364 4.350 -0.000 0.000 0.314 94 T C 1.139 175.840 174.700 0.000 0.000 1.078 94 T CA -0.631 61.456 62.100 -0.022 0.000 1.114 94 T CB 1.304 70.196 68.868 0.039 0.000 0.987 94 T HN 0.482 nan 8.240 nan 0.000 0.548 95 R N 0.369 120.904 120.500 0.059 0.000 2.105 95 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 95 R C 1.968 178.293 176.300 0.042 0.000 1.135 95 R CA 1.402 57.559 56.100 0.095 0.000 0.967 95 R CB -1.152 29.273 30.300 0.208 0.000 0.861 95 R HN 0.825 nan 8.270 nan 0.000 0.442 96 Y N 1.046 121.279 120.300 -0.111 0.000 2.070 96 Y HA -0.227 4.323 4.550 -0.000 0.000 0.279 96 Y C 1.919 177.739 175.900 -0.133 0.000 1.134 96 Y CA 1.735 59.672 58.100 -0.273 0.000 1.113 96 Y CB -0.425 37.947 38.460 -0.147 0.000 0.981 96 Y HN -0.076 nan 8.280 nan 0.000 0.487 97 R N 0.966 121.278 120.500 -0.314 0.000 2.136 97 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 97 R C 2.137 178.400 176.300 -0.062 0.000 1.131 97 R CA 2.122 58.063 56.100 -0.265 0.000 0.937 97 R CB -1.018 29.130 30.300 -0.255 0.000 0.863 97 R HN 0.465 nan 8.270 nan 0.000 0.435 98 K N 0.503 120.853 120.400 -0.083 0.000 2.286 98 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 98 K C 2.041 178.591 176.600 -0.084 0.000 1.045 98 K CA 0.924 57.172 56.287 -0.065 0.000 0.935 98 K CB -0.223 32.245 32.500 -0.054 0.000 0.737 98 K HN 0.032 nan 8.250 nan 0.000 0.460 99 L N 0.622 121.770 121.223 -0.126 0.000 2.013 99 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 99 L C 2.066 178.876 176.870 -0.100 0.000 1.081 99 L CA 1.467 56.231 54.840 -0.127 0.000 0.751 99 L CB -0.456 41.478 42.059 -0.208 0.000 0.901 99 L HN 0.047 nan 8.230 nan 0.000 0.440 100 M N -0.662 118.860 119.600 -0.129 0.000 2.128 100 M HA -0.277 4.203 4.480 -0.000 0.000 0.253 100 M C 2.192 178.488 176.300 -0.008 0.000 1.079 100 M CA 1.887 57.170 55.300 -0.028 0.000 1.082 100 M CB -1.600 30.851 32.600 -0.248 0.000 1.335 100 M HN 0.257 nan 8.290 nan 0.000 0.401 101 V N -0.793 119.036 119.914 -0.142 0.000 2.229 101 V HA -0.272 3.847 4.120 -0.000 0.000 0.243 101 V C 2.310 178.347 176.094 -0.095 0.000 1.042 101 V CA 1.732 63.945 62.300 -0.145 0.000 1.000 101 V CB -0.804 30.946 31.823 -0.121 0.000 0.637 101 V HN 0.589 nan 8.190 nan 0.000 0.446 102 C N -0.254 118.989 119.300 -0.096 0.000 2.452 102 C HA 0.015 4.475 4.460 -0.000 0.000 0.300 102 C C 2.174 177.097 174.990 -0.112 0.000 1.509 102 C CA 0.847 59.804 59.018 -0.102 0.000 1.722 102 C CB -1.747 25.934 27.740 -0.098 0.000 1.591 102 C HN 0.443 nan 8.230 nan 0.000 0.592 103 V N -0.877 118.960 119.914 -0.127 0.000 3.058 103 V HA 0.227 4.347 4.120 -0.000 0.000 0.233 103 V C 2.381 178.235 176.094 -0.400 0.000 1.255 103 V CA 1.280 63.446 62.300 -0.224 0.000 1.267 103 V CB -0.837 30.871 31.823 -0.191 0.000 1.049 103 V HN 0.406 nan 8.190 nan 0.000 0.486 104 G N 0.189 108.782 108.800 -0.344 0.000 2.843 104 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.205 104 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.205 104 G C 1.117 175.923 174.900 -0.157 0.000 1.160 104 G CA 0.543 45.438 45.100 -0.343 0.000 0.819 104 G HN 0.462 nan 8.290 nan 0.000 0.516 105 E N 0.165 120.269 120.200 -0.160 0.000 2.290 105 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 105 E C 1.933 178.459 176.600 -0.124 0.000 0.912 105 E CA 0.268 56.614 56.400 -0.091 0.000 0.924 105 E CB 0.090 29.747 29.700 -0.072 0.000 0.901 105 E HN 0.547 nan 8.360 nan 0.000 0.487 106 E N 0.585 120.684 120.200 -0.167 0.000 2.427 106 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 106 E C 0.376 176.872 176.600 -0.172 0.000 1.028 106 E CA 0.054 56.363 56.400 -0.152 0.000 0.864 106 E CB 0.334 29.945 29.700 -0.148 0.000 0.813 106 E HN 0.057 nan 8.360 nan 0.000 0.514 107 L N 2.104 123.188 121.223 -0.232 0.000 2.334 107 L HA 0.175 4.515 4.340 -0.000 0.000 0.277 107 L C -0.002 176.784 176.870 -0.141 0.000 1.075 107 L CA -0.726 53.983 54.840 -0.219 0.000 0.804 107 L CB 0.832 42.685 42.059 -0.343 0.000 1.174 107 L HN 0.063 nan 8.230 nan 0.000 0.438 108 D N -0.564 119.774 120.400 -0.104 0.000 2.384 108 D HA 0.216 4.856 4.640 -0.000 0.000 0.250 108 D C 0.972 177.239 176.300 -0.054 0.000 1.029 108 D CA -0.345 53.610 54.000 -0.075 0.000 0.990 108 D CB 1.113 41.874 40.800 -0.065 0.000 1.175 108 D HN 0.441 nan 8.370 nan 0.000 0.532 109 S N -0.232 115.441 115.700 -0.045 0.000 2.407 109 S HA -0.305 4.165 4.470 -0.000 0.000 0.235 109 S C 1.830 176.419 174.600 -0.018 0.000 1.036 109 S CA 1.580 59.763 58.200 -0.028 0.000 1.013 109 S CB -0.726 62.456 63.200 -0.030 0.000 0.820 109 S HN 0.441 nan 8.310 nan 0.000 0.476 110 S N 1.281 116.968 115.700 -0.022 0.000 2.387 110 S HA 0.026 4.496 4.470 -0.000 0.000 0.221 110 S C 1.906 176.499 174.600 -0.011 0.000 1.041 110 S CA 0.635 58.827 58.200 -0.013 0.000 0.959 110 S CB -0.365 62.826 63.200 -0.015 0.000 0.843 110 S HN 0.718 nan 8.310 nan 0.000 0.488 111 E N 0.820 121.004 120.200 -0.027 0.000 2.072 111 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 111 E C 1.955 178.541 176.600 -0.024 0.000 0.985 111 E CA 0.933 57.312 56.400 -0.035 0.000 0.801 111 E CB -0.263 29.398 29.700 -0.066 0.000 0.750 111 E HN 0.322 nan 8.360 nan 0.000 0.452 112 L N 1.415 122.625 121.223 -0.023 0.000 2.191 112 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 112 L C 2.162 179.058 176.870 0.043 0.000 1.103 112 L CA 1.664 56.512 54.840 0.014 0.000 0.769 112 L CB -0.325 41.742 42.059 0.013 0.000 0.908 112 L HN -0.077 nan 8.230 nan 0.000 0.438 113 R N -1.301 119.216 120.500 0.029 0.000 2.276 113 R HA 0.113 4.452 4.340 -0.000 0.000 0.196 113 R C 1.957 178.289 176.300 0.053 0.000 0.961 113 R CA 0.749 56.872 56.100 0.038 0.000 1.024 113 R CB 0.039 30.354 30.300 0.025 0.000 0.940 113 R HN 0.405 nan 8.270 nan 0.000 0.480 114 A N 0.784 123.634 122.820 0.051 0.000 1.930 114 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 114 A C 1.969 179.629 177.584 0.126 0.000 1.176 114 A CA 0.591 52.675 52.037 0.079 0.000 0.632 114 A CB -0.245 18.787 19.000 0.054 0.000 0.819 114 A HN 0.283 nan 8.150 nan 0.000 0.445 115 L N -1.268 120.005 121.223 0.083 0.000 2.093 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 115 L C 2.754 179.718 176.870 0.158 0.000 1.085 115 L CA 1.347 56.243 54.840 0.093 0.000 0.755 115 L CB -0.453 41.648 42.059 0.071 0.000 0.904 115 L HN 0.284 nan 8.230 nan 0.000 0.435 116 R N 0.619 121.188 120.500 0.116 0.000 2.096 116 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 116 R C 2.130 178.499 176.300 0.115 0.000 1.134 116 R CA 1.580 57.738 56.100 0.097 0.000 0.917 116 R CB -0.750 29.589 30.300 0.065 0.000 0.832 116 R HN 0.170 nan 8.270 nan 0.000 0.430 117 L N 0.232 121.517 121.223 0.104 0.000 2.651 117 L HA -0.169 4.171 4.340 -0.000 0.000 0.236 117 L C 1.694 178.629 176.870 0.109 0.000 1.173 117 L CA 0.612 55.502 54.840 0.084 0.000 0.843 117 L CB -0.289 41.808 42.059 0.063 0.000 0.964 117 L HN 0.240 nan 8.230 nan 0.000 0.454 118 F N -0.089 119.871 119.950 0.016 0.000 2.222 118 F HA 0.028 4.555 4.527 0.000 0.000 0.285 118 F C 2.492 178.302 175.800 0.017 0.000 1.068 118 F CA 0.992 59.002 58.000 0.017 0.000 1.265 118 F CB -0.118 38.896 39.000 0.023 0.000 1.087 118 F HN -0.041 nan 8.300 nan 0.000 0.511 119 A N -0.288 122.743 122.820 0.351 0.000 1.927 119 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 119 A C 1.973 179.608 177.584 0.084 0.000 1.185 119 A CA 1.936 54.100 52.037 0.211 0.000 0.639 119 A CB -1.869 17.216 19.000 0.142 0.000 0.820 119 A HN 0.571 nan 8.150 nan 0.000 0.451 120 C N 0.183 119.516 119.300 0.055 0.000 2.514 120 C HA 0.050 4.510 4.460 -0.000 0.000 0.289 120 C C 2.069 177.041 174.990 -0.030 0.000 1.458 120 C CA 0.634 59.659 59.018 0.012 0.000 1.669 120 C CB -1.952 25.797 27.740 0.014 0.000 1.613 120 C HN 0.581 nan 8.230 nan 0.000 0.594 121 N N 0.602 119.257 118.700 -0.074 0.000 2.646 121 N HA 0.088 4.828 4.740 -0.000 0.000 0.214 121 N C 1.473 176.919 175.510 -0.108 0.000 1.042 121 N CA 0.427 53.398 53.050 -0.130 0.000 0.925 121 N CB -0.437 37.893 38.487 -0.261 0.000 1.383 121 N HN 0.544 nan 8.380 nan 0.000 0.439 122 L N -0.616 120.545 121.223 -0.105 0.000 2.711 122 L HA 0.314 4.654 4.340 -0.000 0.000 0.242 122 L C -0.175 176.689 176.870 -0.010 0.000 1.153 122 L CA 0.722 55.534 54.840 -0.046 0.000 0.898 122 L CB -0.582 41.481 42.059 0.006 0.000 1.044 122 L HN 0.130 nan 8.230 nan 0.000 0.437 123 N N 0.410 119.102 118.700 -0.013 0.000 4.190 123 N HA 0.108 4.848 4.740 -0.000 0.000 0.184 123 N C -2.613 172.895 175.510 -0.003 0.000 1.230 123 N CA -0.544 52.505 53.050 -0.000 0.000 0.927 123 N CB 1.364 39.861 38.487 0.015 0.000 1.653 123 N HN -0.161 nan 8.380 nan 0.000 0.832 124 P HA 0.015 nan 4.420 nan 0.000 0.253 124 P C 0.623 177.923 177.300 -0.001 0.000 1.281 124 P CA 0.406 63.502 63.100 -0.007 0.000 0.792 124 P CB -0.025 31.668 31.700 -0.012 0.000 1.193 125 S N -1.692 114.010 115.700 0.003 0.000 2.597 125 S HA 0.191 4.661 4.470 -0.000 0.000 0.224 125 S C 1.376 175.980 174.600 0.008 0.000 0.955 125 S CA -0.260 57.943 58.200 0.005 0.000 0.933 125 S CB -0.747 62.457 63.200 0.006 0.000 0.788 125 S HN 0.091 nan 8.310 nan 0.000 0.488 126 L N 1.393 122.622 121.223 0.010 0.000 2.575 126 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 126 L C 1.916 178.793 176.870 0.011 0.000 1.075 126 L CA 0.615 55.462 54.840 0.012 0.000 0.867 126 L CB 0.022 42.094 42.059 0.021 0.000 1.097 126 L HN 0.472 nan 8.230 nan 0.000 0.485 127 S N -1.574 114.131 115.700 0.009 0.000 2.786 127 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 127 S C 1.215 175.818 174.600 0.005 0.000 0.956 127 S CA 0.565 58.770 58.200 0.008 0.000 0.961 127 S CB -0.776 62.427 63.200 0.005 0.000 0.784 127 S HN 0.460 nan 8.310 nan 0.000 0.519 128 T N -3.757 110.800 114.554 0.005 0.000 3.252 128 T HA 0.730 5.080 4.350 -0.000 0.000 0.286 128 T C 0.496 175.197 174.700 0.003 0.000 1.013 128 T CA 0.094 62.196 62.100 0.004 0.000 0.914 128 T CB 0.498 69.368 68.868 0.003 0.000 1.131 128 T HN 0.546 nan 8.240 nan 0.000 0.529 129 A N 0.999 123.821 122.820 0.002 0.000 2.504 129 A HA 0.557 4.877 4.320 -0.000 0.000 0.233 129 A C -0.343 177.239 177.584 -0.003 0.000 1.079 129 A CA -0.327 51.709 52.037 -0.001 0.000 1.080 129 A CB 0.318 19.317 19.000 -0.002 0.000 1.144 129 A HN 0.460 nan 8.150 nan 0.000 0.491 130 L N 2.050 123.274 121.223 0.002 0.000 2.568 130 L HA 0.401 4.741 4.340 -0.000 0.000 0.262 130 L C -0.256 176.619 176.870 0.008 0.000 0.980 130 L CA -0.416 54.426 54.840 0.004 0.000 0.882 130 L CB 2.110 44.174 42.059 0.009 0.000 1.198 130 L HN 0.339 nan 8.230 nan 0.000 0.425 131 S N 0.101 115.805 115.700 0.006 0.000 2.525 131 S HA 0.385 4.855 4.470 -0.000 0.000 0.290 131 S C 0.304 174.911 174.600 0.012 0.000 1.152 131 S CA -0.960 57.245 58.200 0.008 0.000 1.072 131 S CB 1.664 64.868 63.200 0.006 0.000 1.027 131 S HN 0.466 nan 8.310 nan 0.000 0.500 132 E N 1.890 122.099 120.200 0.014 0.000 3.079 132 E HA 0.046 4.396 4.350 -0.000 0.000 0.267 132 E C 0.528 177.137 176.600 0.015 0.000 1.509 132 E CA 0.145 56.556 56.400 0.018 0.000 1.630 132 E CB -1.038 28.672 29.700 0.018 0.000 1.373 132 E HN 0.790 nan 8.360 nan 0.000 0.439 133 S N -2.205 113.503 115.700 0.014 0.000 2.998 133 S HA 0.165 4.635 4.470 -0.000 0.000 0.256 133 S C 0.269 174.879 174.600 0.018 0.000 0.970 133 S CA -0.617 57.592 58.200 0.014 0.000 1.238 133 S CB 0.376 63.582 63.200 0.010 0.000 1.170 133 S HN -0.022 nan 8.310 nan 0.000 0.663 134 S N 2.500 118.210 115.700 0.017 0.000 2.508 134 S HA 0.630 5.100 4.470 -0.000 0.000 0.284 134 S C 0.101 174.715 174.600 0.024 0.000 1.192 134 S CA -0.707 57.499 58.200 0.011 0.000 1.070 134 S CB 0.879 64.077 63.200 -0.004 0.000 1.004 134 S HN 0.416 nan 8.310 nan 0.000 0.493 135 R N 0.894 121.409 120.500 0.024 0.000 2.774 135 R HA 0.205 4.544 4.340 -0.000 0.000 0.269 135 R C 1.082 177.402 176.300 0.034 0.000 1.068 135 R CA -0.372 55.762 56.100 0.057 0.000 1.180 135 R CB -0.150 30.174 30.300 0.040 0.000 1.077 135 R HN 0.648 nan 8.270 nan 0.000 0.513 136 F N 1.749 121.648 119.950 -0.085 0.000 2.025 136 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 136 F C 1.701 177.377 175.800 -0.207 0.000 1.132 136 F CA 2.047 59.971 58.000 -0.127 0.000 1.191 136 F CB -0.611 38.306 39.000 -0.138 0.000 0.963 136 F HN 0.190 nan 8.300 nan 0.000 0.481 137 V N 0.471 120.152 119.914 -0.388 0.000 2.495 137 V HA -0.377 3.743 4.120 -0.000 0.000 0.260 137 V C 2.192 177.951 176.094 -0.559 0.000 1.097 137 V CA 2.346 64.196 62.300 -0.749 0.000 1.105 137 V CB -1.144 30.279 31.823 -0.667 0.000 0.678 137 V HN 0.496 nan 8.190 nan 0.000 0.469 138 E N -0.196 119.811 120.200 -0.322 0.000 2.030 138 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 138 E C 2.179 178.658 176.600 -0.202 0.000 0.974 138 E CA 0.859 57.144 56.400 -0.191 0.000 0.807 138 E CB -0.219 29.416 29.700 -0.108 0.000 0.771 138 E HN 0.517 nan 8.360 nan 0.000 0.451 139 L N 1.505 122.604 121.223 -0.207 0.000 2.197 139 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 139 L C 2.130 178.861 176.870 -0.233 0.000 1.095 139 L CA 0.805 55.545 54.840 -0.167 0.000 0.764 139 L CB -0.021 41.973 42.059 -0.108 0.000 0.897 139 L HN 0.003 nan 8.230 nan 0.000 0.436 140 V N -0.066 119.594 119.914 -0.424 0.000 2.283 140 V HA -0.296 3.824 4.120 -0.000 0.000 0.243 140 V C 2.356 178.388 176.094 -0.103 0.000 1.039 140 V CA 1.938 64.027 62.300 -0.350 0.000 1.016 140 V CB -0.429 31.071 31.823 -0.538 0.000 0.650 140 V HN 0.412 nan 8.190 nan 0.000 0.449 141 L N 0.291 121.475 121.223 -0.066 0.000 2.127 141 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 141 L C 2.668 179.525 176.870 -0.023 0.000 1.089 141 L CA 1.480 56.312 54.840 -0.013 0.000 0.757 141 L CB -0.828 41.189 42.059 -0.071 0.000 0.899 141 L HN 0.382 nan 8.230 nan 0.000 0.434 142 A N 0.038 122.833 122.820 -0.043 0.000 1.930 142 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 142 A C 2.256 179.840 177.584 -0.000 0.000 1.175 142 A CA 1.129 53.154 52.037 -0.020 0.000 0.627 142 A CB -0.479 18.506 19.000 -0.025 0.000 0.815 142 A HN 0.354 nan 8.150 nan 0.000 0.443 143 L N -0.933 120.288 121.223 -0.003 0.000 2.156 143 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 143 L C 2.503 179.393 176.870 0.034 0.000 1.095 143 L CA 1.173 56.025 54.840 0.020 0.000 0.770 143 L CB -0.431 41.639 42.059 0.018 0.000 0.914 143 L HN 0.472 nan 8.230 nan 0.000 0.439 144 E N 0.072 120.297 120.200 0.042 0.000 2.209 144 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 144 E C 1.715 178.346 176.600 0.051 0.000 0.993 144 E CA 0.770 57.208 56.400 0.063 0.000 0.819 144 E CB 0.113 29.871 29.700 0.097 0.000 0.745 144 E HN 0.501 nan 8.360 nan 0.000 0.477 145 N N -0.146 118.577 118.700 0.040 0.000 2.290 145 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 145 N C 1.648 177.175 175.510 0.029 0.000 1.016 145 N CA 0.735 53.806 53.050 0.036 0.000 0.871 145 N CB 0.262 38.767 38.487 0.029 0.000 0.987 145 N HN 0.030 nan 8.380 nan 0.000 0.431 146 V N 0.166 120.096 119.914 0.027 0.000 3.573 146 V HA 0.145 4.265 4.120 -0.000 0.000 0.270 146 V C 1.210 177.320 176.094 0.026 0.000 1.221 146 V CA 0.691 63.006 62.300 0.025 0.000 1.163 146 V CB -0.776 31.063 31.823 0.026 0.000 0.847 146 V HN 0.427 nan 8.190 nan 0.000 0.468 147 G N 0.746 109.563 108.800 0.028 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 0.348 175.265 174.900 0.028 0.000 1.082 147 G CA 0.464 45.579 45.100 0.026 0.000 0.863 147 G HN 0.476 nan 8.290 nan 0.000 0.495 148 L N -1.285 119.959 121.223 0.035 0.000 2.590 148 L HA 0.383 4.723 4.340 -0.000 0.000 0.227 148 L C 1.293 178.188 176.870 0.042 0.000 1.099 148 L CA 0.759 55.624 54.840 0.042 0.000 0.872 148 L CB 0.186 42.276 42.059 0.053 0.000 1.088 148 L HN 0.515 nan 8.230 nan 0.000 0.479 149 V N -4.047 115.891 119.914 0.040 0.000 3.165 149 V HA 0.954 5.074 4.120 -0.000 0.000 0.309 149 V C -0.647 175.448 176.094 0.003 0.000 1.267 149 V CA -0.259 62.065 62.300 0.040 0.000 1.067 149 V CB 1.703 33.580 31.823 0.091 0.000 1.082 149 V HN 0.171 nan 8.190 nan 0.000 0.451 150 S N -1.423 114.222 115.700 -0.092 0.000 2.686 150 S HA 0.364 4.834 4.470 -0.000 0.000 0.272 150 S C -2.925 171.314 174.600 -0.601 0.000 0.937 150 S CA 0.039 58.093 58.200 -0.244 0.000 1.009 150 S CB 0.514 63.644 63.200 -0.117 0.000 1.276 150 S HN 0.925 nan 8.310 nan 0.000 0.459 151 P HA 0.233 nan 4.420 nan 0.000 0.247 151 P C 0.517 177.710 177.300 -0.179 0.000 1.225 151 P CA 0.454 63.189 63.100 -0.608 0.000 0.768 151 P CB -0.092 31.382 31.700 -0.378 0.000 1.020 152 S N -1.642 113.969 115.700 -0.148 0.000 2.632 152 S HA 0.116 4.586 4.470 -0.000 0.000 0.237 152 S C 0.689 175.265 174.600 -0.039 0.000 1.037 152 S CA -0.064 58.096 58.200 -0.068 0.000 1.009 152 S CB 0.265 63.438 63.200 -0.045 0.000 0.974 152 S HN 0.071 nan 8.310 nan 0.000 0.544 153 S N 1.877 117.553 115.700 -0.040 0.000 2.317 153 S HA 0.237 4.707 4.470 -0.000 0.000 0.144 153 S C 0.583 175.191 174.600 0.013 0.000 1.660 153 S CA -0.436 57.760 58.200 -0.007 0.000 1.273 153 S CB 0.157 63.354 63.200 -0.005 0.000 1.330 153 S HN 0.225 nan 8.310 nan 0.000 0.395 154 V N 1.646 121.587 119.914 0.045 0.000 3.406 154 V HA 0.098 4.217 4.120 -0.000 0.000 0.263 154 V C 2.118 178.251 176.094 0.066 0.000 1.172 154 V CA 1.283 63.629 62.300 0.077 0.000 1.140 154 V CB -0.842 31.063 31.823 0.137 0.000 0.784 154 V HN 0.758 nan 8.190 nan 0.000 0.467 155 S N 1.785 117.515 115.700 0.050 0.000 2.377 155 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 155 S C 1.863 176.486 174.600 0.039 0.000 1.042 155 S CA 2.013 60.237 58.200 0.040 0.000 1.086 155 S CB -1.502 61.717 63.200 0.032 0.000 0.995 155 S HN 0.552 nan 8.310 nan 0.000 0.428 156 V N 2.237 122.178 119.914 0.044 0.000 2.311 156 V HA -0.241 3.879 4.120 -0.000 0.000 0.259 156 V C 2.519 178.636 176.094 0.039 0.000 1.086 156 V CA 2.320 64.653 62.300 0.054 0.000 1.078 156 V CB -1.129 30.731 31.823 0.062 0.000 0.668 156 V HN 0.512 nan 8.190 nan 0.000 0.452 157 L N -0.016 121.230 121.223 0.038 0.000 2.068 157 L HA 0.150 4.490 4.340 -0.000 0.000 0.204 157 L C 2.443 179.311 176.870 -0.003 0.000 1.076 157 L CA 2.058 56.913 54.840 0.024 0.000 0.753 157 L CB -1.051 41.054 42.059 0.076 0.000 0.910 157 L HN 0.196 nan 8.230 nan 0.000 0.439 158 A N 0.668 123.501 122.820 0.022 0.000 1.870 158 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 158 A C 1.682 179.253 177.584 -0.022 0.000 1.286 158 A CA 2.403 54.447 52.037 0.011 0.000 0.682 158 A CB -1.615 17.402 19.000 0.028 0.000 0.844 158 A HN 0.698 nan 8.150 nan 0.000 0.460 159 D N -0.836 119.556 120.400 -0.013 0.000 2.368 159 D HA -0.024 4.615 4.640 -0.000 0.000 0.250 159 D C 1.184 177.439 176.300 -0.075 0.000 1.142 159 D CA 0.758 54.745 54.000 -0.022 0.000 0.925 159 D CB -0.369 40.437 40.800 0.011 0.000 0.896 159 D HN 0.586 nan 8.370 nan 0.000 0.525 160 M N -0.625 118.886 119.600 -0.148 0.000 2.545 160 M HA 0.152 4.632 4.480 -0.000 0.000 0.264 160 M C 1.329 177.430 176.300 -0.332 0.000 1.155 160 M CA 0.428 55.495 55.300 -0.389 0.000 1.162 160 M CB 0.324 32.697 32.600 -0.379 0.000 1.330 160 M HN 0.003 nan 8.290 nan 0.000 0.479 161 L N -0.659 120.460 121.223 -0.174 0.000 2.145 161 L HA 0.019 4.359 4.340 -0.000 0.000 0.201 161 L C 2.464 179.275 176.870 -0.098 0.000 1.075 161 L CA 0.714 55.476 54.840 -0.131 0.000 0.773 161 L CB -0.555 41.450 42.059 -0.090 0.000 0.936 161 L HN 0.232 nan 8.230 nan 0.000 0.451 162 R N -0.443 120.015 120.500 -0.070 0.000 2.261 162 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 162 R C 2.029 178.305 176.300 -0.041 0.000 1.141 162 R CA 1.551 57.626 56.100 -0.043 0.000 1.001 162 R CB -0.137 30.149 30.300 -0.022 0.000 0.866 162 R HN 0.284 nan 8.270 nan 0.000 0.468 163 T N 0.654 115.167 114.554 -0.068 0.000 2.732 163 T HA -0.017 4.332 4.350 -0.000 0.000 0.261 163 T C 1.287 175.964 174.700 -0.038 0.000 1.040 163 T CA 0.603 62.677 62.100 -0.043 0.000 1.145 163 T CB 0.054 68.871 68.868 -0.085 0.000 0.866 163 T HN 0.103 nan 8.240 nan 0.000 0.427 164 L N 1.380 122.558 121.223 -0.074 0.000 2.700 164 L HA 0.146 4.486 4.340 -0.000 0.000 0.240 164 L C 0.773 177.618 176.870 -0.043 0.000 1.162 164 L CA 0.970 55.777 54.840 -0.055 0.000 0.874 164 L CB -1.095 40.916 42.059 -0.079 0.000 1.001 164 L HN 0.360 nan 8.230 nan 0.000 0.447 165 R N -0.096 120.381 120.500 -0.037 0.000 3.878 165 R HA -0.189 4.151 4.340 -0.000 0.000 0.330 165 R C 0.402 176.680 176.300 -0.036 0.000 1.186 165 R CA 0.467 56.550 56.100 -0.029 0.000 0.885 165 R CB -2.020 28.268 30.300 -0.020 0.000 1.377 165 R HN 0.410 nan 8.270 nan 0.000 0.523 166 R N 1.469 121.940 120.500 -0.049 0.000 4.017 166 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 166 R C 1.551 177.824 176.300 -0.046 0.000 1.516 166 R CA -0.560 55.508 56.100 -0.054 0.000 1.519 166 R CB 0.257 30.512 30.300 -0.076 0.000 1.422 166 R HN -0.068 nan 8.270 nan 0.000 0.719 167 L N 1.326 122.529 121.223 -0.032 0.000 2.085 167 L HA -0.338 4.002 4.340 -0.000 0.000 0.218 167 L C 1.971 178.827 176.870 -0.024 0.000 1.080 167 L CA 2.048 56.874 54.840 -0.023 0.000 0.776 167 L CB -1.245 40.805 42.059 -0.015 0.000 0.891 167 L HN 0.492 nan 8.230 nan 0.000 0.437 168 D N 0.185 120.568 120.400 -0.029 0.000 2.127 168 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 168 D C 2.233 178.514 176.300 -0.032 0.000 1.000 168 D CA 1.295 55.278 54.000 -0.028 0.000 0.839 168 D CB -0.719 40.060 40.800 -0.035 0.000 0.955 168 D HN 0.218 nan 8.370 nan 0.000 0.446 169 L N 0.710 121.903 121.223 -0.050 0.000 2.012 169 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 169 L C 3.074 179.927 176.870 -0.028 0.000 1.073 169 L CA 0.980 55.785 54.840 -0.057 0.000 0.748 169 L CB -1.199 40.801 42.059 -0.099 0.000 0.891 169 L HN 0.350 nan 8.230 nan 0.000 0.431 170 C N -0.418 118.865 119.300 -0.028 0.000 2.391 170 C HA -0.270 4.190 4.460 -0.000 0.000 0.276 170 C C 3.070 178.065 174.990 0.009 0.000 1.217 170 C CA 1.748 60.760 59.018 -0.010 0.000 1.766 170 C CB -0.785 26.945 27.740 -0.016 0.000 2.046 170 C HN 0.726 nan 8.230 nan 0.000 0.475 171 Q N -0.331 119.472 119.800 0.005 0.000 2.020 171 Q HA -0.244 4.096 4.340 -0.000 0.000 0.198 171 Q C 2.309 178.327 176.000 0.030 0.000 0.974 171 Q CA 1.757 57.569 55.803 0.016 0.000 0.829 171 Q CB -0.703 28.039 28.738 0.008 0.000 0.894 171 Q HN 0.819 nan 8.270 nan 0.000 0.433 172 Q N -0.119 119.693 119.800 0.021 0.000 2.368 172 Q HA -0.156 4.184 4.340 -0.000 0.000 0.210 172 Q C 1.559 177.598 176.000 0.065 0.000 0.982 172 Q CA 0.856 56.677 55.803 0.031 0.000 0.884 172 Q CB 0.105 28.843 28.738 0.001 0.000 0.933 172 Q HN 0.419 nan 8.270 nan 0.000 0.460 173 L N -0.962 120.301 121.223 0.067 0.000 2.607 173 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 173 L C 0.997 177.965 176.870 0.164 0.000 1.123 173 L CA 0.472 55.380 54.840 0.112 0.000 0.890 173 L CB 0.994 43.100 42.059 0.078 0.000 1.103 173 L HN 0.012 nan 8.230 nan 0.000 0.468 174 V N -1.923 118.058 119.914 0.112 0.000 3.612 174 V HA 0.113 4.233 4.120 -0.000 0.000 0.268 174 V C 1.930 178.064 176.094 0.067 0.000 1.365 174 V CA 0.240 62.591 62.300 0.085 0.000 1.044 174 V CB 0.280 32.131 31.823 0.047 0.000 0.820 174 V HN 0.277 nan 8.190 nan 0.000 0.444 175 E N -0.023 120.227 120.200 0.082 0.000 2.268 175 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 175 E C 1.873 178.526 176.600 0.088 0.000 0.995 175 E CA 1.446 57.885 56.400 0.065 0.000 0.836 175 E CB -0.004 29.735 29.700 0.065 0.000 0.763 175 E HN 0.789 nan 8.360 nan 0.000 0.491 176 Y N 1.533 121.842 120.300 0.015 0.000 2.201 176 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 176 Y C 2.070 177.971 175.900 0.003 0.000 1.119 176 Y CA 1.527 59.638 58.100 0.018 0.000 1.127 176 Y CB -0.266 38.218 38.460 0.040 0.000 1.019 176 Y HN -0.117 nan 8.280 nan 0.000 0.514 177 E N 0.001 120.114 120.200 -0.144 0.000 2.339 177 E HA -0.294 4.056 4.350 -0.000 0.000 0.201 177 E C 1.874 178.329 176.600 -0.243 0.000 1.015 177 E CA 1.597 57.848 56.400 -0.247 0.000 0.841 177 E CB -0.016 29.672 29.700 -0.021 0.000 0.754 177 E HN 0.714 nan 8.360 nan 0.000 0.508 178 Q N -0.361 119.337 119.800 -0.170 0.000 1.994 178 Q HA -0.108 4.232 4.340 -0.000 0.000 0.197 178 Q C 2.242 178.140 176.000 -0.171 0.000 0.981 178 Q CA 0.861 56.588 55.803 -0.127 0.000 0.838 178 Q CB -0.139 28.568 28.738 -0.052 0.000 0.904 178 Q HN 0.255 nan 8.270 nan 0.000 0.460 179 Q N 0.696 120.417 119.800 -0.131 0.000 2.045 179 Q HA -0.283 4.057 4.340 -0.000 0.000 0.215 179 Q C 2.110 178.012 176.000 -0.165 0.000 1.026 179 Q CA 1.931 57.672 55.803 -0.103 0.000 0.885 179 Q CB -0.205 28.509 28.738 -0.041 0.000 0.984 179 Q HN 0.270 nan 8.270 nan 0.000 0.414 180 E N 0.684 120.688 120.200 -0.326 0.000 2.013 180 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 180 E C 1.929 178.389 176.600 -0.233 0.000 1.018 180 E CA 1.467 57.656 56.400 -0.351 0.000 0.834 180 E CB -0.232 29.015 29.700 -0.754 0.000 0.770 180 E HN 0.372 nan 8.360 nan 0.000 0.459 181 Q N -0.468 119.156 119.800 -0.294 0.000 2.585 181 Q HA -0.142 4.198 4.340 -0.000 0.000 0.219 181 Q C 1.210 177.030 176.000 -0.301 0.000 0.984 181 Q CA 0.817 56.490 55.803 -0.217 0.000 0.915 181 Q CB 0.066 28.678 28.738 -0.209 0.000 0.967 181 Q HN 0.264 nan 8.270 nan 0.000 0.530 182 A N 0.861 123.506 122.820 -0.292 0.000 2.666 182 A HA -0.013 4.307 4.320 -0.000 0.000 0.221 182 A C 1.618 179.029 177.584 -0.289 0.000 2.097 182 A CA 0.546 52.319 52.037 -0.439 0.000 0.835 182 A CB -0.597 18.284 19.000 -0.199 0.000 1.409 182 A HN 0.432 nan 8.150 nan 0.000 0.531 183 R N -1.285 119.193 120.500 -0.038 0.000 2.206 183 R HA -0.315 4.025 4.340 -0.000 0.000 0.240 183 R C 1.705 178.139 176.300 0.223 0.000 1.117 183 R CA 2.418 58.596 56.100 0.130 0.000 0.915 183 R CB -1.500 28.899 30.300 0.165 0.000 0.888 183 R HN 0.484 nan 8.270 nan 0.000 0.432 184 Y N 2.062 122.371 120.300 0.015 0.000 2.940 184 Y HA -0.171 4.379 4.550 -0.000 0.000 0.313 184 Y C 0.963 176.791 175.900 -0.120 0.000 1.178 184 Y CA 0.917 58.935 58.100 -0.136 0.000 1.441 184 Y CB 0.042 38.357 38.460 -0.242 0.000 0.997 184 Y HN 0.244 nan 8.280 nan 0.000 0.553 185 R N -3.431 117.046 120.500 -0.037 0.000 2.771 185 R HA 0.032 4.372 4.340 -0.000 0.000 0.177 185 R C 1.170 177.595 176.300 0.208 0.000 0.937 185 R CA 0.353 56.418 56.100 -0.057 0.000 1.536 185 R CB -0.326 29.872 30.300 -0.170 0.000 1.696 185 R HN 0.438 nan 8.270 nan 0.000 0.550 186 Y N -0.367 119.968 120.300 0.058 0.000 2.509 186 Y HA 0.052 4.602 4.550 -0.000 0.000 0.270 186 Y C 2.343 178.279 175.900 0.060 0.000 1.103 186 Y CA 0.133 58.261 58.100 0.046 0.000 1.278 186 Y CB 0.534 39.017 38.460 0.038 0.000 1.087 186 Y HN 0.058 nan 8.280 nan 0.000 0.542 187 C N -0.350 119.109 119.300 0.265 0.000 2.568 187 C HA -0.031 4.429 4.460 -0.000 0.000 0.284 187 C C 1.816 176.869 174.990 0.106 0.000 1.338 187 C CA 0.286 59.396 59.018 0.155 0.000 1.724 187 C CB -1.013 26.807 27.740 0.133 0.000 2.131 187 C HN 0.466 nan 8.230 nan 0.000 0.513 188 Y N 1.674 121.991 120.300 0.029 0.000 2.497 188 Y HA 0.302 4.852 4.550 -0.000 0.000 0.345 188 Y C 1.473 177.362 175.900 -0.017 0.000 1.204 188 Y CA 0.372 58.467 58.100 -0.008 0.000 1.265 188 Y CB -1.006 37.416 38.460 -0.062 0.000 1.121 188 Y HN 0.438 nan 8.280 nan 0.000 0.493 189 A N 0.574 123.476 122.820 0.136 0.000 2.984 189 A HA 0.562 4.882 4.320 -0.000 0.000 0.212 189 A C 1.489 179.102 177.584 0.047 0.000 2.164 189 A CA 0.244 52.336 52.037 0.092 0.000 0.982 189 A CB -0.956 18.114 19.000 0.118 0.000 1.352 189 A HN 0.223 nan 8.150 nan 0.000 0.491 190 A N 0.499 123.338 122.820 0.031 0.000 3.029 190 A HA 0.548 4.868 4.320 -0.000 0.000 0.251 190 A C 0.322 177.907 177.584 0.002 0.000 1.749 190 A CA 0.693 52.736 52.037 0.010 0.000 1.386 190 A CB -1.535 17.465 19.000 -0.001 0.000 1.043 190 A HN 1.570 nan 8.150 nan 0.000 0.638 191 S N 0.000 115.700 115.700 0.001 0.000 2.498 191 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 191 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 191 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 191 S HN 0.000 nan 8.310 nan 0.000 0.517