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 3le7_1_B DATA FIRST_RESID 4 DATA SEQUENCE INTITYDAGN TTINKYATFM ESLRNEAKDP SLQcYGIPML PNNSSTIKYL DATA SEQUENCE LVKLQGASQK TITLMLRRNN LYVMGYSDPF NGNcRYHIFN DITGTERTNV DATA SEQUENCE ENTLcSSSSS RDAKPINYNS LYSTLEKKAE VNSRSQVQLG IQILSSDIGK DATA SEQUENCE ISGQSSFTDK TEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKI DATA SEQUENCE LDLEENWGKI STAIHDATNG ALPKPLELKN ADGTKWIVLR VDEIKPDMGL DATA SEQUENCE LNYVNGTcQT T 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.162 176.117 0.075 0.000 1.063 4 I CA 0.000 61.347 61.300 0.078 0.000 1.566 4 I CB 0.000 38.065 38.000 0.108 0.000 1.214 5 N N 3.138 121.887 118.700 0.082 0.000 2.438 5 N HA 0.432 5.172 4.740 -0.000 0.000 0.282 5 N C -1.078 174.493 175.510 0.101 0.000 1.037 5 N CA -0.200 52.898 53.050 0.082 0.000 0.942 5 N CB 1.755 40.285 38.487 0.071 0.000 1.136 5 N HN 0.416 nan 8.380 nan 0.000 0.481 6 T N 2.841 117.455 114.554 0.100 0.000 2.749 6 T HA 0.415 4.765 4.350 -0.000 0.000 0.287 6 T C 0.336 175.118 174.700 0.136 0.000 0.970 6 T CA -0.505 61.666 62.100 0.119 0.000 0.980 6 T CB 0.629 69.558 68.868 0.102 0.000 0.924 6 T HN 0.164 nan 8.240 nan 0.000 0.456 7 I N 4.540 125.219 120.570 0.182 0.000 2.331 7 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 7 I C 1.081 177.356 176.117 0.263 0.000 0.998 7 I CA -0.719 60.730 61.300 0.248 0.000 1.267 7 I CB 0.808 39.001 38.000 0.321 0.000 1.386 7 I HN 0.667 nan 8.210 nan 0.000 0.476 8 T N 3.660 118.334 114.554 0.201 0.000 2.888 8 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 8 T C -1.018 173.675 174.700 -0.011 0.000 1.017 8 T CA -0.734 61.418 62.100 0.086 0.000 1.022 8 T CB 2.150 71.052 68.868 0.057 0.000 1.013 8 T HN 0.399 nan 8.240 nan 0.000 0.465 9 Y N 1.378 121.440 120.300 -0.397 0.000 2.401 9 Y HA 0.473 5.023 4.550 -0.000 0.000 0.330 9 Y C -1.767 173.955 175.900 -0.296 0.000 1.071 9 Y CA -1.548 56.192 58.100 -0.601 0.000 1.049 9 Y CB 1.989 39.435 38.460 -1.689 0.000 1.239 9 Y HN 0.842 nan 8.280 nan 0.000 0.437 10 D N 4.563 124.459 120.400 -0.842 0.000 2.443 10 D HA 0.446 5.086 4.640 -0.000 0.000 0.221 10 D C 0.431 176.160 176.300 -0.951 0.000 1.097 10 D CA 0.286 53.912 54.000 -0.624 0.000 0.865 10 D CB 1.456 42.058 40.800 -0.329 0.000 1.034 10 D HN 0.710 nan 8.370 nan 0.000 0.511 11 A N 2.873 125.258 122.820 -0.725 0.000 2.119 11 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 11 A C 1.913 179.362 177.584 -0.225 0.000 1.153 11 A CA 1.084 52.876 52.037 -0.409 0.000 0.692 11 A CB -0.193 18.781 19.000 -0.044 0.000 0.799 11 A HN 0.585 nan 8.150 nan 0.000 0.458 12 G N -1.125 107.553 108.800 -0.204 0.000 2.623 12 G HA2 0.059 4.019 3.960 -0.000 0.000 0.214 12 G HA3 0.059 4.019 3.960 -0.000 0.000 0.214 12 G C 0.405 175.247 174.900 -0.096 0.000 1.138 12 G CA 0.580 45.607 45.100 -0.123 0.000 0.794 12 G HN 0.439 nan 8.290 nan 0.000 0.535 13 N N -0.724 117.907 118.700 -0.116 0.000 2.664 13 N HA 0.309 5.048 4.740 -0.000 0.000 0.268 13 N C -1.428 174.059 175.510 -0.038 0.000 1.222 13 N CA -0.196 52.821 53.050 -0.054 0.000 0.805 13 N CB 1.310 39.767 38.487 -0.050 0.000 1.399 13 N HN -0.013 nan 8.380 nan 0.000 0.547 14 T N 0.291 114.885 114.554 0.066 0.000 2.731 14 T HA 0.777 5.126 4.350 -0.000 0.000 0.300 14 T C -1.323 173.578 174.700 0.335 0.000 1.283 14 T CA -0.137 62.071 62.100 0.179 0.000 1.005 14 T CB 1.031 70.021 68.868 0.204 0.000 1.420 14 T HN 0.509 nan 8.240 nan 0.000 0.503 15 T N -0.683 114.091 114.554 0.367 0.000 2.843 15 T HA 0.538 4.888 4.350 -0.000 0.000 0.302 15 T C 1.347 175.832 174.700 -0.358 0.000 1.232 15 T CA -0.785 61.374 62.100 0.099 0.000 1.009 15 T CB 0.766 69.648 68.868 0.025 0.000 1.254 15 T HN 0.469 nan 8.240 nan 0.000 0.504 16 I N 0.956 120.929 120.570 -0.995 0.000 2.208 16 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 16 I C 2.662 178.585 176.117 -0.323 0.000 1.097 16 I CA 1.765 62.369 61.300 -1.161 0.000 1.363 16 I CB -0.395 37.176 38.000 -0.715 0.000 1.051 16 I HN 0.732 nan 8.210 nan 0.000 0.413 17 N N 1.034 119.635 118.700 -0.165 0.000 2.166 17 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 17 N C 1.739 177.289 175.510 0.066 0.000 1.019 17 N CA 1.442 54.471 53.050 -0.035 0.000 0.856 17 N CB 0.014 38.491 38.487 -0.016 0.000 0.993 17 N HN 0.201 nan 8.380 nan 0.000 0.426 18 K N -1.235 119.256 120.400 0.153 0.000 2.097 18 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 18 K C 1.694 178.556 176.600 0.437 0.000 1.050 18 K CA 0.977 57.447 56.287 0.305 0.000 0.938 18 K CB -0.247 32.471 32.500 0.364 0.000 0.718 18 K HN 0.269 nan 8.250 nan 0.000 0.442 19 Y N 1.262 121.758 120.300 0.327 0.000 2.200 19 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 19 Y C 2.093 178.035 175.900 0.071 0.000 1.137 19 Y CA 1.123 59.310 58.100 0.144 0.000 1.163 19 Y CB -0.341 38.383 38.460 0.441 0.000 0.988 19 Y HN 0.024 nan 8.280 nan 0.000 0.518 20 A N -0.767 122.070 122.820 0.029 0.000 1.883 20 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 20 A C 2.253 179.778 177.584 -0.098 0.000 1.186 20 A CA 2.393 54.385 52.037 -0.076 0.000 0.624 20 A CB -1.346 17.642 19.000 -0.019 0.000 0.822 20 A HN 0.479 nan 8.150 nan 0.000 0.444 21 T N -0.777 113.779 114.554 0.004 0.000 2.821 21 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 21 T C 1.588 176.318 174.700 0.051 0.000 1.046 21 T CA 1.450 63.571 62.100 0.035 0.000 1.139 21 T CB -0.359 68.564 68.868 0.092 0.000 0.871 21 T HN 0.511 nan 8.240 nan 0.000 0.454 22 F N 2.040 121.896 119.950 -0.157 0.000 2.102 22 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 22 F C 2.032 177.662 175.800 -0.284 0.000 1.105 22 F CA 1.112 58.988 58.000 -0.207 0.000 1.239 22 F CB -0.547 38.191 39.000 -0.437 0.000 0.991 22 F HN -0.011 nan 8.300 nan 0.000 0.474 23 M N 0.472 119.635 119.600 -0.728 0.000 2.108 23 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 23 M C 2.136 178.185 176.300 -0.417 0.000 1.066 23 M CA 1.704 56.542 55.300 -0.769 0.000 1.107 23 M CB -1.349 30.879 32.600 -0.619 0.000 1.356 23 M HN 0.297 nan 8.290 nan 0.000 0.406 24 E N -0.491 119.561 120.200 -0.246 0.000 2.106 24 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 24 E C 2.114 178.650 176.600 -0.106 0.000 0.984 24 E CA 1.319 57.639 56.400 -0.134 0.000 0.806 24 E CB 0.053 29.710 29.700 -0.072 0.000 0.750 24 E HN 0.397 nan 8.360 nan 0.000 0.458 25 S N 0.966 116.612 115.700 -0.090 0.000 2.368 25 S HA -0.122 4.347 4.470 -0.000 0.000 0.224 25 S C 1.851 176.413 174.600 -0.063 0.000 1.029 25 S CA 0.561 58.746 58.200 -0.025 0.000 0.988 25 S CB -0.151 63.092 63.200 0.072 0.000 0.838 25 S HN 0.142 nan 8.310 nan 0.000 0.462 26 L N 2.230 123.334 121.223 -0.199 0.000 2.017 26 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 26 L C 2.167 178.954 176.870 -0.139 0.000 1.073 26 L CA 1.712 56.423 54.840 -0.215 0.000 0.745 26 L CB -0.666 41.073 42.059 -0.533 0.000 0.894 26 L HN 0.111 nan 8.230 nan 0.000 0.432 27 R N -0.550 119.852 120.500 -0.163 0.000 2.073 27 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 27 R C 2.022 178.298 176.300 -0.039 0.000 1.134 27 R CA 1.495 57.538 56.100 -0.094 0.000 0.952 27 R CB -0.482 29.760 30.300 -0.097 0.000 0.850 27 R HN 0.431 nan 8.270 nan 0.000 0.433 28 N N 0.560 119.237 118.700 -0.038 0.000 2.289 28 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 28 N C 1.372 176.886 175.510 0.006 0.000 1.016 28 N CA 1.053 54.098 53.050 -0.009 0.000 0.872 28 N CB -0.010 38.474 38.487 -0.006 0.000 0.973 28 N HN 0.271 nan 8.380 nan 0.000 0.433 29 E N 0.022 120.225 120.200 0.006 0.000 2.230 29 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 29 E C 1.616 178.234 176.600 0.031 0.000 0.987 29 E CA 0.375 56.790 56.400 0.025 0.000 0.841 29 E CB 0.014 29.739 29.700 0.043 0.000 0.783 29 E HN 0.309 nan 8.360 nan 0.000 0.481 30 A N 2.198 125.033 122.820 0.024 0.000 1.935 30 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 30 A C 1.399 179.016 177.584 0.055 0.000 1.178 30 A CA 0.383 52.448 52.037 0.046 0.000 0.640 30 A CB -0.353 18.671 19.000 0.040 0.000 0.825 30 A HN 0.200 nan 8.150 nan 0.000 0.447 31 K N 1.139 121.566 120.400 0.046 0.000 2.414 31 K HA 0.058 4.378 4.320 -0.000 0.000 0.272 31 K C -0.697 175.933 176.600 0.050 0.000 0.993 31 K CA -0.229 56.094 56.287 0.060 0.000 0.964 31 K CB 0.430 32.957 32.500 0.045 0.000 0.925 31 K HN 0.185 nan 8.250 nan 0.000 0.487 32 D N 3.225 123.663 120.400 0.064 0.000 2.417 32 D HA 0.015 4.655 4.640 -0.000 0.000 0.250 32 D C -1.299 175.025 176.300 0.040 0.000 1.166 32 D CA -1.929 52.100 54.000 0.049 0.000 0.881 32 D CB 1.116 41.962 40.800 0.077 0.000 1.164 32 D HN 0.390 nan 8.370 nan 0.000 0.467 33 P HA -0.174 nan 4.420 nan 0.000 0.219 33 P C 0.972 178.284 177.300 0.021 0.000 1.144 33 P CA 1.188 64.300 63.100 0.020 0.000 0.806 33 P CB 0.264 31.972 31.700 0.013 0.000 0.771 34 S N -2.103 113.614 115.700 0.028 0.000 2.564 34 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 34 S C 0.875 175.495 174.600 0.034 0.000 1.067 34 S CA -0.302 57.913 58.200 0.025 0.000 0.908 34 S CB -0.781 62.433 63.200 0.023 0.000 0.809 34 S HN -0.020 nan 8.310 nan 0.000 0.491 35 L N 3.293 124.551 121.223 0.059 0.000 2.367 35 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 35 L C -0.079 176.826 176.870 0.057 0.000 1.129 35 L CA -0.147 54.738 54.840 0.076 0.000 0.839 35 L CB 0.554 42.696 42.059 0.139 0.000 1.133 35 L HN 0.528 nan 8.230 nan 0.000 0.453 36 Q N 2.561 122.382 119.800 0.036 0.000 2.527 36 Q HA 0.584 4.924 4.340 -0.000 0.000 0.280 36 Q C -1.907 174.093 176.000 0.001 0.000 0.977 36 Q CA -0.979 54.842 55.803 0.030 0.000 0.837 36 Q CB 1.878 30.625 28.738 0.016 0.000 1.454 36 Q HN 0.518 nan 8.270 nan 0.000 0.387 37 c N 1.543 120.163 118.600 0.033 0.000 2.441 37 c HA 0.546 5.116 4.570 -0.000 0.000 0.318 37 c C -0.777 173.374 174.090 0.100 0.000 1.222 37 c CA -0.335 55.992 56.329 -0.003 0.000 1.474 37 c CB -0.517 42.059 42.510 0.110 0.000 2.125 37 c HN 0.982 nan 8.230 nan 0.000 0.479 38 Y N 1.443 121.729 120.300 -0.024 0.000 3.491 38 Y HA -0.208 4.341 4.550 -0.000 0.000 0.215 38 Y C 1.542 177.447 175.900 0.007 0.000 1.219 38 Y CA 2.029 60.124 58.100 -0.009 0.000 1.485 38 Y CB -1.545 36.912 38.460 -0.005 0.000 1.450 38 Y HN 1.454 nan 8.280 nan 0.000 0.603 39 G N -0.798 108.035 108.800 0.055 0.000 2.179 39 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 39 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 39 G C 0.088 175.030 174.900 0.071 0.000 0.977 39 G CA 0.082 45.214 45.100 0.054 0.000 0.641 39 G HN 0.533 nan 8.290 nan 0.000 0.533 40 I N 2.998 123.624 120.570 0.093 0.000 2.321 40 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 40 I C -1.745 174.415 176.117 0.072 0.000 0.998 40 I CA -2.586 58.767 61.300 0.089 0.000 1.227 40 I CB 1.778 39.846 38.000 0.113 0.000 1.368 40 I HN -0.118 nan 8.210 nan 0.000 0.466 41 P HA 0.056 nan 4.420 nan 0.000 0.269 41 P C -0.924 176.423 177.300 0.079 0.000 1.209 41 P CA -0.265 62.869 63.100 0.057 0.000 0.776 41 P CB 1.114 32.841 31.700 0.045 0.000 0.876 42 M N 3.035 122.686 119.600 0.085 0.000 2.456 42 M HA 0.337 4.817 4.480 -0.000 0.000 0.324 42 M C -0.684 175.696 176.300 0.134 0.000 1.124 42 M CA -1.142 54.219 55.300 0.102 0.000 0.959 42 M CB 1.181 33.832 32.600 0.085 0.000 1.692 42 M HN 0.139 nan 8.290 nan 0.000 0.444 43 L N 5.127 126.454 121.223 0.173 0.000 2.483 43 L HA 0.304 4.644 4.340 -0.000 0.000 0.275 43 L C -1.966 175.022 176.870 0.197 0.000 1.220 43 L CA -1.632 53.319 54.840 0.185 0.000 0.833 43 L CB -0.081 42.130 42.059 0.254 0.000 1.102 43 L HN 0.544 nan 8.230 nan 0.000 0.490 44 P HA 0.069 nan 4.420 nan 0.000 0.274 44 P C -1.157 175.974 177.300 -0.281 0.000 1.246 44 P CA -0.603 62.476 63.100 -0.035 0.000 0.795 44 P CB 0.405 32.062 31.700 -0.071 0.000 1.006 45 N N 0.802 118.988 118.700 -0.856 0.000 2.229 45 N HA -0.063 4.676 4.740 -0.000 0.000 0.242 45 N C 0.364 175.598 175.510 -0.459 0.000 1.327 45 N CA 0.056 52.406 53.050 -1.165 0.000 0.896 45 N CB -1.210 36.522 38.487 -1.258 0.000 1.129 45 N HN 0.312 nan 8.380 nan 0.000 0.490 46 N N -2.152 116.347 118.700 -0.336 0.000 2.449 46 N HA 0.072 4.812 4.740 -0.000 0.000 0.191 46 N C -0.386 175.010 175.510 -0.190 0.000 1.161 46 N CA 0.039 52.972 53.050 -0.195 0.000 0.863 46 N CB 0.218 38.629 38.487 -0.128 0.000 0.980 46 N HN 0.369 nan 8.380 nan 0.000 0.458 47 S N -0.427 115.146 115.700 -0.212 0.000 2.749 47 S HA 0.085 4.555 4.470 -0.000 0.000 0.246 47 S C 0.235 174.746 174.600 -0.148 0.000 1.023 47 S CA -0.613 57.491 58.200 -0.160 0.000 1.012 47 S CB 0.193 63.311 63.200 -0.136 0.000 0.942 47 S HN 0.326 nan 8.310 nan 0.000 0.531 48 S N 0.854 116.454 115.700 -0.166 0.000 2.572 48 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 48 S C 1.379 175.907 174.600 -0.121 0.000 1.341 48 S CA -0.244 57.879 58.200 -0.128 0.000 1.043 48 S CB 0.592 63.721 63.200 -0.118 0.000 0.887 48 S HN 0.204 nan 8.310 nan 0.000 0.516 49 T N 1.794 116.297 114.554 -0.085 0.000 2.635 49 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 49 T C 0.870 175.516 174.700 -0.090 0.000 1.040 49 T CA 1.685 63.742 62.100 -0.071 0.000 1.156 49 T CB -0.506 68.337 68.868 -0.042 0.000 0.863 49 T HN 0.723 nan 8.240 nan 0.000 0.430 50 I N 1.772 122.292 120.570 -0.084 0.000 2.291 50 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 50 I C 0.829 176.843 176.117 -0.173 0.000 1.050 50 I CA -0.325 60.922 61.300 -0.089 0.000 1.245 50 I CB 0.557 38.542 38.000 -0.026 0.000 1.405 50 I HN 0.007 nan 8.210 nan 0.000 0.478 51 K N 5.596 125.769 120.400 -0.379 0.000 2.361 51 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 51 K C -0.815 175.440 176.600 -0.576 0.000 1.039 51 K CA 0.660 56.565 56.287 -0.637 0.000 1.001 51 K CB 0.246 32.066 32.500 -1.134 0.000 0.795 51 K HN 0.450 nan 8.250 nan 0.000 0.495 52 Y N 0.157 120.482 120.300 0.042 0.000 2.605 52 Y HA 0.443 4.992 4.550 -0.000 0.000 0.343 52 Y C -0.397 175.541 175.900 0.062 0.000 1.036 52 Y CA -1.958 56.179 58.100 0.061 0.000 1.065 52 Y CB 1.155 39.652 38.460 0.062 0.000 1.288 52 Y HN -0.223 nan 8.280 nan 0.000 0.481 53 L N -0.358 121.023 121.223 0.263 0.000 2.359 53 L HA 0.805 5.145 4.340 -0.000 0.000 0.256 53 L C -1.686 175.295 176.870 0.185 0.000 1.026 53 L CA -1.053 53.897 54.840 0.183 0.000 0.828 53 L CB 1.817 43.957 42.059 0.136 0.000 1.406 53 L HN 0.469 nan 8.230 nan 0.000 0.413 54 L N 1.606 122.926 121.223 0.162 0.000 2.325 54 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 54 L C -0.905 176.075 176.870 0.184 0.000 1.023 54 L CA -1.057 53.879 54.840 0.161 0.000 0.811 54 L CB 2.128 44.269 42.059 0.136 0.000 1.249 54 L HN 0.461 nan 8.230 nan 0.000 0.431 55 V N 3.319 123.357 119.914 0.208 0.000 2.349 55 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 55 V C -0.023 176.199 176.094 0.212 0.000 1.014 55 V CA -0.719 61.739 62.300 0.263 0.000 0.826 55 V CB 1.577 33.602 31.823 0.337 0.000 1.009 55 V HN 0.601 nan 8.190 nan 0.000 0.431 56 K N 6.055 126.553 120.400 0.165 0.000 2.268 56 K HA 0.550 4.870 4.320 -0.000 0.000 0.276 56 K C -0.895 175.738 176.600 0.056 0.000 1.080 56 K CA -0.445 55.909 56.287 0.111 0.000 0.910 56 K CB 0.518 33.071 32.500 0.088 0.000 1.163 56 K HN 0.599 nan 8.250 nan 0.000 0.465 57 L N 3.634 124.897 121.223 0.067 0.000 2.312 57 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 57 L C 0.014 176.867 176.870 -0.030 0.000 1.070 57 L CA -0.621 54.227 54.840 0.014 0.000 0.805 57 L CB 1.498 43.619 42.059 0.103 0.000 1.174 57 L HN 0.619 nan 8.230 nan 0.000 0.434 58 Q N 1.018 120.753 119.800 -0.107 0.000 2.342 58 Q HA 0.681 5.021 4.340 -0.000 0.000 0.267 58 Q C -0.486 175.437 176.000 -0.129 0.000 1.038 58 Q CA -0.333 55.408 55.803 -0.105 0.000 0.832 58 Q CB 2.389 31.054 28.738 -0.121 0.000 1.323 58 Q HN 0.784 nan 8.270 nan 0.000 0.448 59 G N 1.069 109.809 108.800 -0.100 0.000 3.265 59 G HA2 0.611 4.571 3.960 -0.000 0.000 0.171 59 G HA3 0.611 4.571 3.960 -0.000 0.000 0.171 59 G C -1.107 173.741 174.900 -0.086 0.000 1.110 59 G CA -0.211 44.830 45.100 -0.098 0.000 0.855 59 G HN 0.779 nan 8.290 nan 0.000 0.658 60 A N -0.401 122.371 122.820 -0.080 0.000 2.531 60 A HA 0.477 4.797 4.320 -0.000 0.000 0.236 60 A C 1.280 178.831 177.584 -0.056 0.000 1.062 60 A CA 1.174 53.172 52.037 -0.066 0.000 0.760 60 A CB -0.509 18.454 19.000 -0.063 0.000 0.995 60 A HN 1.766 nan 8.150 nan 0.000 0.501 61 S N 0.654 116.327 115.700 -0.044 0.000 3.533 61 S HA -0.257 4.213 4.470 -0.000 0.000 0.347 61 S C 0.569 175.148 174.600 -0.035 0.000 1.101 61 S CA 1.496 59.676 58.200 -0.034 0.000 1.009 61 S CB -1.619 61.566 63.200 -0.026 0.000 0.916 61 S HN 1.265 nan 8.310 nan 0.000 0.496 62 Q N -2.102 117.671 119.800 -0.046 0.000 2.452 62 Q HA -0.192 4.148 4.340 -0.000 0.000 0.248 62 Q C 0.095 176.071 176.000 -0.040 0.000 0.874 62 Q CA 1.958 57.733 55.803 -0.046 0.000 1.208 62 Q CB -1.191 27.527 28.738 -0.034 0.000 1.569 62 Q HN 0.805 nan 8.270 nan 0.000 0.579 63 K N 0.702 121.076 120.400 -0.045 0.000 2.258 63 K HA 0.459 4.779 4.320 -0.000 0.000 0.264 63 K C 0.542 177.113 176.600 -0.048 0.000 1.007 63 K CA 0.593 56.858 56.287 -0.038 0.000 0.941 63 K CB 0.737 33.209 32.500 -0.048 0.000 0.966 63 K HN 0.286 nan 8.250 nan 0.000 0.480 64 T N -1.241 113.299 114.554 -0.025 0.000 2.924 64 T HA 0.698 5.048 4.350 -0.000 0.000 0.291 64 T C -0.253 174.444 174.700 -0.005 0.000 1.045 64 T CA -0.902 61.189 62.100 -0.014 0.000 1.015 64 T CB 0.953 69.829 68.868 0.013 0.000 1.103 64 T HN 0.402 nan 8.240 nan 0.000 0.496 65 I N 0.906 121.486 120.570 0.018 0.000 2.619 65 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 65 I C -0.495 175.715 176.117 0.155 0.000 1.100 65 I CA -0.794 60.551 61.300 0.074 0.000 1.043 65 I CB 2.820 40.781 38.000 -0.065 0.000 1.239 65 I HN 0.709 nan 8.210 nan 0.000 0.420 66 T N 6.608 121.294 114.554 0.220 0.000 2.758 66 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 66 T C -0.141 174.731 174.700 0.287 0.000 0.981 66 T CA -0.431 61.797 62.100 0.212 0.000 0.965 66 T CB 0.534 69.506 68.868 0.174 0.000 0.927 66 T HN 0.230 nan 8.240 nan 0.000 0.448 67 L N 3.598 124.981 121.223 0.267 0.000 2.350 67 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 67 L C 0.278 177.281 176.870 0.222 0.000 1.099 67 L CA -0.553 54.454 54.840 0.279 0.000 0.808 67 L CB 0.958 43.156 42.059 0.232 0.000 1.149 67 L HN 0.465 nan 8.230 nan 0.000 0.442 68 M N 3.514 123.237 119.600 0.204 0.000 2.149 68 M HA 0.442 4.922 4.480 -0.000 0.000 0.342 68 M C -1.530 174.878 176.300 0.180 0.000 1.068 68 M CA -0.722 54.668 55.300 0.151 0.000 0.991 68 M CB 1.282 33.912 32.600 0.050 0.000 1.596 68 M HN 0.353 nan 8.290 nan 0.000 0.439 69 L N 4.451 125.795 121.223 0.202 0.000 2.334 69 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 69 L C -0.058 176.997 176.870 0.308 0.000 1.014 69 L CA -0.264 54.709 54.840 0.222 0.000 0.815 69 L CB 1.751 43.909 42.059 0.165 0.000 1.268 69 L HN 0.647 nan 8.230 nan 0.000 0.428 70 R N 2.018 122.729 120.500 0.352 0.000 2.401 70 R HA 0.164 4.504 4.340 -0.000 0.000 0.299 70 R C 0.992 177.442 176.300 0.249 0.000 1.064 70 R CA 0.032 56.369 56.100 0.396 0.000 1.000 70 R CB 0.489 31.003 30.300 0.357 0.000 0.973 70 R HN 0.574 nan 8.270 nan 0.000 0.438 71 R N 2.334 122.929 120.500 0.159 0.000 2.092 71 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 71 R C 1.774 178.153 176.300 0.132 0.000 1.119 71 R CA 1.836 58.003 56.100 0.112 0.000 0.970 71 R CB -0.274 30.051 30.300 0.041 0.000 0.864 71 R HN 0.670 nan 8.270 nan 0.000 0.440 72 N N 1.577 120.335 118.700 0.096 0.000 2.205 72 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 72 N C 0.767 176.419 175.510 0.236 0.000 1.015 72 N CA 1.820 54.924 53.050 0.090 0.000 0.862 72 N CB 0.053 38.545 38.487 0.008 0.000 0.986 72 N HN 0.261 nan 8.380 nan 0.000 0.429 73 N N -0.894 118.012 118.700 0.343 0.000 2.081 73 N HA 0.064 4.804 4.740 -0.000 0.000 0.230 73 N C 0.023 175.896 175.510 0.605 0.000 1.351 73 N CA -0.084 53.352 53.050 0.642 0.000 0.840 73 N CB -0.104 38.694 38.487 0.518 0.000 1.189 73 N HN 0.160 nan 8.380 nan 0.000 0.503 74 L N -0.327 121.100 121.223 0.340 0.000 4.625 74 L HA -0.275 4.065 4.340 -0.000 0.000 0.428 74 L C -0.768 176.166 176.870 0.108 0.000 1.129 74 L CA 0.678 55.601 54.840 0.137 0.000 0.978 74 L CB -1.549 40.457 42.059 -0.088 0.000 2.043 74 L HN 0.230 nan 8.230 nan 0.000 0.847 75 Y N 0.055 120.403 120.300 0.081 0.000 2.620 75 Y HA 0.126 4.676 4.550 -0.000 0.000 0.330 75 Y C 0.895 176.854 175.900 0.099 0.000 1.186 75 Y CA 0.235 58.363 58.100 0.047 0.000 1.467 75 Y CB 0.607 39.098 38.460 0.052 0.000 1.262 75 Y HN -0.168 nan 8.280 nan 0.000 0.550 76 V N 7.066 127.035 119.914 0.092 0.000 2.479 76 V HA -0.090 4.029 4.120 -0.000 0.000 0.281 76 V C 0.885 177.264 176.094 0.475 0.000 1.031 76 V CA 0.475 62.928 62.300 0.255 0.000 1.038 76 V CB 0.503 32.473 31.823 0.246 0.000 0.981 76 V HN 0.922 nan 8.190 nan 0.000 0.478 77 M N 3.397 123.245 119.600 0.413 0.000 2.510 77 M HA 0.358 4.838 4.480 -0.000 0.000 0.256 77 M C 0.962 177.513 176.300 0.418 0.000 1.132 77 M CA 0.862 56.423 55.300 0.435 0.000 1.105 77 M CB 0.553 33.260 32.600 0.179 0.000 1.375 77 M HN 0.874 nan 8.290 nan 0.000 0.477 78 G N -0.367 108.595 108.800 0.270 0.000 2.344 78 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 78 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 78 G C -2.222 172.803 174.900 0.209 0.000 1.281 78 G CA -0.746 44.345 45.100 -0.015 0.000 0.877 78 G HN 0.277 nan 8.290 nan 0.000 0.494 79 Y N -1.507 118.840 120.300 0.077 0.000 2.689 79 Y HA 0.844 5.394 4.550 -0.000 0.000 0.333 79 Y C -0.215 175.845 175.900 0.267 0.000 1.208 79 Y CA -0.795 57.391 58.100 0.143 0.000 1.055 79 Y CB 1.192 39.738 38.460 0.143 0.000 1.304 79 Y HN 1.391 nan 8.280 nan 0.000 0.455 80 S N 0.437 116.334 115.700 0.328 0.000 2.600 80 S HA 0.793 5.263 4.470 -0.000 0.000 0.300 80 S C -1.703 173.111 174.600 0.356 0.000 1.087 80 S CA -0.475 57.897 58.200 0.287 0.000 0.965 80 S CB 2.346 65.673 63.200 0.212 0.000 1.089 80 S HN 0.999 nan 8.310 nan 0.000 0.496 81 D N -0.453 120.153 120.400 0.345 0.000 2.756 81 D HA 0.442 5.082 4.640 -0.000 0.000 0.226 81 D C -3.467 172.981 176.300 0.248 0.000 1.186 81 D CA -1.901 52.257 54.000 0.262 0.000 0.845 81 D CB 1.464 42.404 40.800 0.234 0.000 1.610 81 D HN 0.232 nan 8.370 nan 0.000 0.465 82 P HA 0.219 nan 4.420 nan 0.000 0.271 82 P C -1.117 176.336 177.300 0.255 0.000 1.233 82 P CA -0.086 63.113 63.100 0.166 0.000 0.764 82 P CB -0.040 31.720 31.700 0.099 0.000 0.825 83 F N 4.012 123.994 119.950 0.053 0.000 2.562 83 F HA 0.370 4.897 4.527 -0.000 0.000 0.319 83 F C -0.103 175.709 175.800 0.019 0.000 1.154 83 F CA -0.794 57.234 58.000 0.047 0.000 0.931 83 F CB 0.871 39.908 39.000 0.062 0.000 1.198 83 F HN 0.222 nan 8.300 nan 0.000 0.444 84 N N 3.966 122.266 118.700 -0.666 0.000 2.721 84 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 84 N C 1.055 176.403 175.510 -0.270 0.000 1.072 84 N CA 1.731 54.419 53.050 -0.603 0.000 0.710 84 N CB -1.294 36.599 38.487 -0.991 0.000 0.993 84 N HN 1.507 nan 8.380 nan 0.000 0.547 85 G N -1.444 107.275 108.800 -0.134 0.000 2.234 85 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 85 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 85 G C -0.005 174.886 174.900 -0.015 0.000 0.987 85 G CA 0.586 45.651 45.100 -0.058 0.000 0.625 85 G HN 0.993 nan 8.290 nan 0.000 0.532 86 N N -0.829 117.867 118.700 -0.005 0.000 2.473 86 N HA 0.450 5.190 4.740 -0.000 0.000 0.291 86 N C 0.338 175.917 175.510 0.115 0.000 1.083 86 N CA -0.156 52.930 53.050 0.060 0.000 0.951 86 N CB 1.488 40.018 38.487 0.072 0.000 1.164 86 N HN 0.553 nan 8.380 nan 0.000 0.480 87 c N 3.324 121.994 118.600 0.116 0.000 2.595 87 c HA 0.200 4.770 4.570 -0.000 0.000 0.374 87 c C 0.733 174.921 174.090 0.162 0.000 1.250 87 c CA -0.597 55.819 56.329 0.146 0.000 1.595 87 c CB -1.833 40.759 42.510 0.136 0.000 2.257 87 c HN 0.812 nan 8.230 nan 0.000 0.568 88 R N 5.315 125.898 120.500 0.137 0.000 2.221 88 R HA 0.434 4.774 4.340 -0.000 0.000 0.327 88 R C -1.017 175.156 176.300 -0.210 0.000 1.033 88 R CA -0.364 55.691 56.100 -0.076 0.000 0.887 88 R CB 0.437 30.728 30.300 -0.015 0.000 1.057 88 R HN 0.845 nan 8.270 nan 0.000 0.455 89 Y N 1.377 121.464 120.300 -0.356 0.000 2.352 89 Y HA 0.464 5.013 4.550 -0.000 0.000 0.339 89 Y C -1.280 174.264 175.900 -0.594 0.000 0.992 89 Y CA -1.280 56.630 58.100 -0.318 0.000 1.100 89 Y CB 1.125 39.482 38.460 -0.172 0.000 1.192 89 Y HN 0.516 nan 8.280 nan 0.000 0.458 90 H N 4.564 123.345 119.070 -0.482 0.000 2.646 90 H HA 0.610 5.166 4.556 -0.000 0.000 0.328 90 H C -0.944 174.088 175.328 -0.493 0.000 0.998 90 H CA -0.853 54.825 56.048 -0.617 0.000 1.225 90 H CB 1.173 30.235 29.762 -1.168 0.000 1.457 90 H HN 0.764 nan 8.280 nan 0.000 0.505 91 I N 2.718 123.164 120.570 -0.208 0.000 2.603 91 I HA 0.267 4.437 4.170 -0.000 0.000 0.300 91 I C -0.393 175.587 176.117 -0.227 0.000 1.017 91 I CA -0.980 60.222 61.300 -0.163 0.000 1.098 91 I CB 1.488 39.490 38.000 0.004 0.000 1.279 91 I HN 0.342 nan 8.210 nan 0.000 0.437 92 F N 3.890 123.836 119.950 -0.008 0.000 2.484 92 F HA 0.045 4.572 4.527 -0.000 0.000 0.360 92 F C 1.711 177.498 175.800 -0.021 0.000 1.101 92 F CA -0.327 57.646 58.000 -0.046 0.000 1.251 92 F CB 0.275 39.284 39.000 0.015 0.000 1.132 92 F HN 0.557 nan 8.300 nan 0.000 0.570 93 N N 1.453 120.240 118.700 0.144 0.000 2.417 93 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 93 N C 0.771 176.351 175.510 0.116 0.000 1.027 93 N CA 1.515 54.626 53.050 0.103 0.000 0.891 93 N CB -0.756 37.784 38.487 0.088 0.000 0.956 93 N HN 0.680 nan 8.380 nan 0.000 0.442 94 D N -0.324 120.169 120.400 0.154 0.000 2.328 94 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 94 D C -0.111 176.250 176.300 0.101 0.000 1.072 94 D CA -0.387 53.675 54.000 0.103 0.000 0.850 94 D CB -0.130 40.713 40.800 0.072 0.000 0.922 94 D HN 0.125 nan 8.370 nan 0.000 0.516 95 I N 2.887 123.541 120.570 0.140 0.000 2.291 95 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 95 I C 0.437 176.596 176.117 0.070 0.000 1.064 95 I CA -0.360 61.007 61.300 0.112 0.000 1.269 95 I CB 0.211 38.294 38.000 0.139 0.000 1.418 95 I HN -0.089 nan 8.210 nan 0.000 0.485 96 T N 2.744 117.330 114.554 0.054 0.000 2.814 96 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 96 T C 1.596 176.314 174.700 0.031 0.000 0.956 96 T CA -0.115 62.009 62.100 0.040 0.000 1.123 96 T CB 1.325 70.213 68.868 0.033 0.000 0.902 96 T HN 0.859 nan 8.240 nan 0.000 0.528 97 G N 4.310 113.124 108.800 0.025 0.000 3.382 97 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.368 97 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.368 97 G C 1.406 176.311 174.900 0.009 0.000 1.917 97 G CA 2.044 47.153 45.100 0.016 0.000 2.149 97 G HN 0.919 nan 8.290 nan 0.000 1.021 98 T N -0.025 114.538 114.554 0.014 0.000 2.851 98 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 98 T C 1.998 176.709 174.700 0.019 0.000 1.043 98 T CA 1.688 63.796 62.100 0.014 0.000 1.140 98 T CB -0.201 68.680 68.868 0.021 0.000 0.872 98 T HN 0.642 nan 8.240 nan 0.000 0.446 99 E N 1.440 121.662 120.200 0.036 0.000 2.058 99 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 99 E C 2.412 178.999 176.600 -0.023 0.000 0.997 99 E CA 0.941 57.369 56.400 0.046 0.000 0.801 99 E CB -0.003 29.743 29.700 0.076 0.000 0.746 99 E HN 0.079 nan 8.360 nan 0.000 0.450 100 R N 0.057 120.550 120.500 -0.012 0.000 2.196 100 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 100 R C 2.476 178.717 176.300 -0.098 0.000 1.121 100 R CA 2.220 58.299 56.100 -0.035 0.000 0.930 100 R CB -1.683 28.612 30.300 -0.009 0.000 0.890 100 R HN 0.380 nan 8.270 nan 0.000 0.435 101 T N 2.155 116.660 114.554 -0.081 0.000 2.635 101 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 101 T C 1.571 176.188 174.700 -0.139 0.000 1.040 101 T CA 1.814 63.847 62.100 -0.112 0.000 1.156 101 T CB -0.359 68.473 68.868 -0.060 0.000 0.863 101 T HN 0.315 nan 8.240 nan 0.000 0.430 102 N N 1.042 119.686 118.700 -0.093 0.000 2.120 102 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 102 N C 2.038 177.397 175.510 -0.251 0.000 1.024 102 N CA 0.742 53.737 53.050 -0.092 0.000 0.852 102 N CB -0.946 37.572 38.487 0.052 0.000 1.003 102 N HN 0.252 nan 8.380 nan 0.000 0.424 103 V N 1.815 121.541 119.914 -0.312 0.000 2.261 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 103 V C 2.487 178.428 176.094 -0.254 0.000 1.047 103 V CA 1.781 63.886 62.300 -0.324 0.000 1.015 103 V CB -0.610 31.090 31.823 -0.205 0.000 0.642 103 V HN 0.378 nan 8.190 nan 0.000 0.446 104 E N 0.626 120.629 120.200 -0.329 0.000 2.033 104 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 104 E C 2.073 178.417 176.600 -0.426 0.000 1.011 104 E CA 2.024 58.045 56.400 -0.632 0.000 0.815 104 E CB -0.189 28.971 29.700 -0.900 0.000 0.755 104 E HN 0.626 nan 8.360 nan 0.000 0.451 105 N N -0.125 118.403 118.700 -0.286 0.000 2.149 105 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 105 N C 1.873 177.324 175.510 -0.099 0.000 1.019 105 N CA 1.847 54.797 53.050 -0.167 0.000 0.857 105 N CB -0.803 37.623 38.487 -0.102 0.000 0.997 105 N HN 0.217 nan 8.380 nan 0.000 0.426 106 T N 1.838 116.333 114.554 -0.098 0.000 2.812 106 T HA 0.075 4.425 4.350 -0.000 0.000 0.264 106 T C 2.165 176.857 174.700 -0.014 0.000 1.042 106 T CA 0.396 62.476 62.100 -0.032 0.000 1.140 106 T CB -0.223 68.615 68.868 -0.052 0.000 0.870 106 T HN 0.109 nan 8.240 nan 0.000 0.445 107 L N 0.380 121.577 121.223 -0.043 0.000 2.079 107 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 107 L C 1.303 178.196 176.870 0.038 0.000 1.081 107 L CA 0.804 55.657 54.840 0.021 0.000 0.752 107 L CB -0.284 41.795 42.059 0.034 0.000 0.896 107 L HN 0.322 nan 8.230 nan 0.000 0.433 108 c N -1.074 117.521 118.600 -0.008 0.000 2.361 108 c HA 0.197 4.767 4.570 -0.000 0.000 0.336 108 c C 2.227 176.323 174.090 0.011 0.000 1.406 108 c CA -0.462 55.879 56.329 0.021 0.000 1.763 108 c CB -0.835 41.684 42.510 0.014 0.000 2.761 108 c HN 0.329 nan 8.230 nan 0.000 0.566 109 S N 0.991 116.703 115.700 0.020 0.000 2.368 109 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 109 S C 1.862 176.477 174.600 0.024 0.000 1.030 109 S CA 1.462 59.674 58.200 0.020 0.000 0.999 109 S CB -0.100 63.118 63.200 0.031 0.000 0.844 109 S HN 0.718 nan 8.310 nan 0.000 0.459 110 S N 1.492 117.211 115.700 0.033 0.000 3.120 110 S HA 0.122 4.592 4.470 -0.000 0.000 0.259 110 S C 1.389 176.007 174.600 0.031 0.000 1.191 110 S CA 0.012 58.230 58.200 0.030 0.000 1.257 110 S CB -0.853 62.367 63.200 0.035 0.000 0.964 110 S HN 0.357 nan 8.310 nan 0.000 0.473 111 S N 1.035 116.750 115.700 0.024 0.000 2.464 111 S HA -0.177 4.293 4.470 -0.000 0.000 0.255 111 S C 2.000 176.614 174.600 0.024 0.000 1.027 111 S CA 1.538 59.750 58.200 0.020 0.000 0.994 111 S CB -0.616 62.585 63.200 0.003 0.000 0.769 111 S HN 0.813 nan 8.310 nan 0.000 0.502 112 S N 0.601 116.313 115.700 0.021 0.000 2.409 112 S HA -0.141 4.329 4.470 -0.000 0.000 0.237 112 S C 0.872 175.484 174.600 0.020 0.000 1.060 112 S CA 1.266 59.476 58.200 0.017 0.000 1.052 112 S CB -0.279 62.929 63.200 0.014 0.000 0.871 112 S HN 0.887 nan 8.310 nan 0.000 0.465 113 S N 0.248 115.966 115.700 0.030 0.000 2.536 113 S HA 0.724 5.194 4.470 -0.000 0.000 0.271 113 S C -0.862 173.779 174.600 0.069 0.000 1.134 113 S CA -1.209 57.014 58.200 0.038 0.000 0.897 113 S CB 2.546 65.759 63.200 0.022 0.000 1.094 113 S HN 0.579 nan 8.310 nan 0.000 0.473 114 R N 0.654 121.212 120.500 0.097 0.000 2.774 114 R HA 0.833 5.173 4.340 -0.000 0.000 0.272 114 R C -2.233 174.155 176.300 0.146 0.000 1.000 114 R CA -0.719 55.487 56.100 0.175 0.000 0.906 114 R CB 1.746 32.203 30.300 0.262 0.000 1.227 114 R HN 0.578 nan 8.270 nan 0.000 0.468 115 D N 0.856 121.283 120.400 0.045 0.000 2.947 115 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 115 D C -1.302 174.563 176.300 -0.724 0.000 1.230 115 D CA -0.332 53.574 54.000 -0.157 0.000 0.871 115 D CB 2.430 43.200 40.800 -0.050 0.000 1.671 115 D HN 0.799 nan 8.370 nan 0.000 0.507 116 A N 3.672 125.972 122.820 -0.867 0.000 2.409 116 A HA 0.395 4.715 4.320 -0.000 0.000 0.267 116 A C 0.105 177.207 177.584 -0.804 0.000 1.127 116 A CA -0.144 51.110 52.037 -1.305 0.000 0.795 116 A CB 0.211 18.836 19.000 -0.625 0.000 1.061 116 A HN 0.380 nan 8.150 nan 0.000 0.502 117 K N 4.521 124.334 120.400 -0.978 0.000 2.473 117 K HA 0.392 4.712 4.320 -0.000 0.000 0.246 117 K C -2.951 173.310 176.600 -0.565 0.000 1.011 117 K CA -2.014 53.848 56.287 -0.709 0.000 0.984 117 K CB 1.140 33.213 32.500 -0.711 0.000 1.250 117 K HN 0.359 nan 8.250 nan 0.000 0.454 118 P HA 0.042 nan 4.420 nan 0.000 0.269 118 P C -0.449 176.734 177.300 -0.194 0.000 1.209 118 P CA -0.030 62.928 63.100 -0.237 0.000 0.776 118 P CB 0.594 32.204 31.700 -0.150 0.000 0.876 119 I N 2.886 123.291 120.570 -0.275 0.000 2.347 119 I HA 0.060 4.230 4.170 -0.000 0.000 0.294 119 I C 0.784 176.646 176.117 -0.425 0.000 1.090 119 I CA -0.039 60.980 61.300 -0.469 0.000 1.314 119 I CB -0.230 37.283 38.000 -0.812 0.000 1.423 119 I HN 0.188 nan 8.210 nan 0.000 0.503 120 N N 7.744 126.316 118.700 -0.214 0.000 2.926 120 N HA 0.064 4.804 4.740 -0.000 0.000 0.284 120 N C -1.004 174.670 175.510 0.273 0.000 1.303 120 N CA 0.245 53.332 53.050 0.063 0.000 1.062 120 N CB -0.668 37.917 38.487 0.162 0.000 1.389 120 N HN 0.593 nan 8.380 nan 0.000 0.538 121 Y N -3.806 116.599 120.300 0.176 0.000 2.841 121 Y HA 0.265 4.815 4.550 -0.000 0.000 0.373 121 Y C -0.718 175.371 175.900 0.315 0.000 1.170 121 Y CA -1.952 56.269 58.100 0.202 0.000 1.196 121 Y CB 0.053 38.624 38.460 0.184 0.000 1.433 121 Y HN -0.033 nan 8.280 nan 0.000 0.479 122 N N -0.150 118.795 118.700 0.408 0.000 2.431 122 N HA 0.479 5.219 4.740 -0.000 0.000 0.289 122 N C 0.329 175.937 175.510 0.163 0.000 1.277 122 N CA -0.193 53.008 53.050 0.253 0.000 0.972 122 N CB 0.735 39.291 38.487 0.116 0.000 1.143 122 N HN 0.849 nan 8.380 nan 0.000 0.578 123 S N -1.903 113.577 115.700 -0.366 0.000 2.554 123 S HA 0.242 4.712 4.470 -0.000 0.000 0.226 123 S C 0.316 174.693 174.600 -0.372 0.000 0.980 123 S CA -0.736 56.976 58.200 -0.814 0.000 0.939 123 S CB -0.749 61.348 63.200 -1.838 0.000 0.832 123 S HN 0.419 nan 8.310 nan 0.000 0.486 124 L N 2.170 123.311 121.223 -0.138 0.000 2.540 124 L HA 0.088 4.428 4.340 -0.000 0.000 0.276 124 L C 1.407 178.249 176.870 -0.047 0.000 1.212 124 L CA -0.097 54.700 54.840 -0.072 0.000 0.893 124 L CB 0.002 42.080 42.059 0.031 0.000 1.138 124 L HN 0.259 nan 8.230 nan 0.000 0.491 125 Y N 1.596 121.906 120.300 0.017 0.000 2.069 125 Y HA -0.388 4.162 4.550 -0.000 0.000 0.278 125 Y C 2.774 178.680 175.900 0.009 0.000 1.175 125 Y CA 1.665 59.767 58.100 0.003 0.000 1.134 125 Y CB -0.151 38.309 38.460 -0.001 0.000 0.965 125 Y HN 0.875 nan 8.280 nan 0.000 0.498 126 S N -0.938 114.882 115.700 0.200 0.000 2.372 126 S HA -0.270 4.200 4.470 -0.000 0.000 0.227 126 S C 1.858 176.506 174.600 0.079 0.000 1.044 126 S CA 1.918 60.185 58.200 0.111 0.000 1.050 126 S CB -1.219 62.034 63.200 0.088 0.000 0.901 126 S HN 0.426 nan 8.310 nan 0.000 0.447 127 T N 3.079 117.684 114.554 0.085 0.000 2.701 127 T HA 0.129 4.479 4.350 -0.000 0.000 0.263 127 T C 1.808 176.518 174.700 0.016 0.000 1.040 127 T CA 1.433 63.575 62.100 0.070 0.000 1.147 127 T CB -0.591 68.365 68.868 0.145 0.000 0.865 127 T HN 0.295 nan 8.240 nan 0.000 0.426 128 L N 0.671 121.948 121.223 0.088 0.000 2.042 128 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 128 L C 2.687 179.565 176.870 0.013 0.000 1.076 128 L CA 1.554 56.440 54.840 0.076 0.000 0.749 128 L CB -0.603 41.569 42.059 0.189 0.000 0.893 128 L HN 0.349 nan 8.230 nan 0.000 0.432 129 E N -0.035 120.195 120.200 0.051 0.000 2.072 129 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 129 E C 2.081 178.669 176.600 -0.020 0.000 0.985 129 E CA 1.025 57.435 56.400 0.016 0.000 0.801 129 E CB 0.035 29.751 29.700 0.026 0.000 0.750 129 E HN 0.227 nan 8.360 nan 0.000 0.452 130 K N 1.448 121.834 120.400 -0.023 0.000 2.009 130 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 130 K C 1.879 178.428 176.600 -0.086 0.000 1.049 130 K CA 1.435 57.698 56.287 -0.039 0.000 0.929 130 K CB 0.120 32.604 32.500 -0.026 0.000 0.714 130 K HN -0.153 nan 8.250 nan 0.000 0.440 131 K N 0.084 120.378 120.400 -0.178 0.000 2.097 131 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 131 K C 2.037 178.543 176.600 -0.157 0.000 1.050 131 K CA 1.243 57.361 56.287 -0.282 0.000 0.938 131 K CB -0.364 31.666 32.500 -0.783 0.000 0.718 131 K HN 0.298 nan 8.250 nan 0.000 0.442 132 A N 1.212 123.971 122.820 -0.102 0.000 2.216 132 A HA -0.111 4.208 4.320 -0.000 0.000 0.214 132 A C 0.118 177.683 177.584 -0.032 0.000 1.160 132 A CA 0.572 52.584 52.037 -0.041 0.000 0.725 132 A CB -0.399 18.588 19.000 -0.021 0.000 0.784 132 A HN 0.457 nan 8.150 nan 0.000 0.472 133 E N -1.177 118.999 120.200 -0.040 0.000 2.297 133 E HA -0.163 4.187 4.350 -0.000 0.000 0.228 133 E C -0.194 176.393 176.600 -0.022 0.000 1.213 133 E CA 0.441 56.825 56.400 -0.027 0.000 0.712 133 E CB -2.350 27.339 29.700 -0.019 0.000 1.202 133 E HN 0.865 nan 8.360 nan 0.000 0.376 134 V N -2.743 117.157 119.914 -0.024 0.000 2.864 134 V HA 0.409 4.529 4.120 -0.000 0.000 0.314 134 V C 0.985 177.066 176.094 -0.021 0.000 1.073 134 V CA -0.658 61.627 62.300 -0.025 0.000 0.956 134 V CB 2.079 33.882 31.823 -0.034 0.000 1.023 134 V HN 0.035 nan 8.190 nan 0.000 0.435 135 N N 1.353 120.040 118.700 -0.021 0.000 2.166 135 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 135 N C 0.638 176.137 175.510 -0.019 0.000 1.019 135 N CA 1.644 54.684 53.050 -0.016 0.000 0.856 135 N CB 0.147 38.624 38.487 -0.017 0.000 0.993 135 N HN 1.044 nan 8.380 nan 0.000 0.426 136 S N -1.843 113.838 115.700 -0.032 0.000 2.547 136 S HA 0.261 4.730 4.470 -0.000 0.000 0.270 136 S C 0.335 174.892 174.600 -0.072 0.000 1.150 136 S CA -0.871 57.300 58.200 -0.048 0.000 0.850 136 S CB 0.917 64.087 63.200 -0.050 0.000 1.118 136 S HN 0.321 nan 8.310 nan 0.000 0.461 137 R N 1.772 122.207 120.500 -0.108 0.000 2.328 137 R HA -0.007 4.333 4.340 -0.000 0.000 0.207 137 R C 1.544 177.752 176.300 -0.153 0.000 1.056 137 R CA 1.708 57.723 56.100 -0.141 0.000 1.016 137 R CB -0.848 29.321 30.300 -0.218 0.000 0.872 137 R HN 0.641 nan 8.270 nan 0.000 0.471 138 S N 0.742 116.365 115.700 -0.128 0.000 2.440 138 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 138 S C 1.542 176.086 174.600 -0.093 0.000 1.010 138 S CA 1.134 59.272 58.200 -0.103 0.000 0.972 138 S CB -0.124 63.034 63.200 -0.070 0.000 0.774 138 S HN 0.583 nan 8.310 nan 0.000 0.501 139 Q N 0.173 119.921 119.800 -0.086 0.000 2.319 139 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 139 Q C -0.672 175.276 176.000 -0.088 0.000 0.896 139 Q CA -0.068 55.692 55.803 -0.072 0.000 0.942 139 Q CB 0.794 29.500 28.738 -0.053 0.000 1.083 139 Q HN 0.378 nan 8.270 nan 0.000 0.510 140 V N 2.510 122.355 119.914 -0.115 0.000 2.318 140 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 140 V C 0.139 176.117 176.094 -0.194 0.000 1.030 140 V CA -0.400 61.824 62.300 -0.126 0.000 0.844 140 V CB 1.076 32.830 31.823 -0.115 0.000 1.015 140 V HN 0.232 nan 8.190 nan 0.000 0.460 141 Q N 4.073 123.760 119.800 -0.188 0.000 2.364 141 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 141 Q C -0.650 175.130 176.000 -0.366 0.000 0.999 141 Q CA 0.095 55.731 55.803 -0.278 0.000 0.886 141 Q CB 1.226 29.852 28.738 -0.186 0.000 1.243 141 Q HN 0.577 nan 8.270 nan 0.000 0.415 142 L N 0.337 121.149 121.223 -0.685 0.000 2.332 142 L HA 0.867 5.207 4.340 -0.000 0.000 0.269 142 L C 0.303 176.826 176.870 -0.578 0.000 1.016 142 L CA -0.743 53.679 54.840 -0.696 0.000 0.809 142 L CB 1.949 43.380 42.059 -1.047 0.000 1.280 142 L HN 0.828 nan 8.230 nan 0.000 0.447 143 G N 0.086 108.736 108.800 -0.250 0.000 2.358 143 G HA2 0.184 4.144 3.960 -0.000 0.000 0.301 143 G HA3 0.184 4.144 3.960 -0.000 0.000 0.301 143 G C -0.075 174.735 174.900 -0.150 0.000 1.539 143 G CA -0.779 44.274 45.100 -0.078 0.000 0.893 143 G HN 0.268 nan 8.290 nan 0.000 0.636 144 I N 0.353 120.756 120.570 -0.278 0.000 2.202 144 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 144 I C 2.866 178.875 176.117 -0.181 0.000 1.091 144 I CA 1.995 63.105 61.300 -0.316 0.000 1.368 144 I CB -0.731 36.838 38.000 -0.718 0.000 1.058 144 I HN 0.698 nan 8.210 nan 0.000 0.410 145 Q N 1.369 121.063 119.800 -0.178 0.000 2.084 145 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 145 Q C 2.117 178.067 176.000 -0.083 0.000 0.978 145 Q CA 1.760 57.496 55.803 -0.112 0.000 0.844 145 Q CB -0.461 28.222 28.738 -0.091 0.000 0.898 145 Q HN 0.521 nan 8.270 nan 0.000 0.426 146 I N -0.256 120.261 120.570 -0.087 0.000 2.179 146 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 146 I C 2.045 178.138 176.117 -0.039 0.000 1.088 146 I CA 0.755 62.013 61.300 -0.071 0.000 1.357 146 I CB -0.343 37.596 38.000 -0.101 0.000 1.051 146 I HN 0.289 nan 8.210 nan 0.000 0.409 147 L N 0.215 121.419 121.223 -0.032 0.000 2.012 147 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 147 L C 2.670 179.563 176.870 0.038 0.000 1.073 147 L CA 2.132 56.995 54.840 0.039 0.000 0.748 147 L CB -0.846 41.253 42.059 0.067 0.000 0.891 147 L HN 0.192 nan 8.230 nan 0.000 0.431 148 S N -1.488 114.201 115.700 -0.018 0.000 2.359 148 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 148 S C 2.132 176.698 174.600 -0.056 0.000 1.035 148 S CA 1.765 59.936 58.200 -0.048 0.000 1.018 148 S CB -0.431 62.724 63.200 -0.076 0.000 0.876 148 S HN 0.647 nan 8.310 nan 0.000 0.448 149 S N 1.104 116.773 115.700 -0.052 0.000 2.368 149 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 149 S C 1.563 176.121 174.600 -0.071 0.000 1.030 149 S CA 1.399 59.564 58.200 -0.058 0.000 0.999 149 S CB -0.611 62.560 63.200 -0.048 0.000 0.844 149 S HN 0.582 nan 8.310 nan 0.000 0.459 150 D N 1.253 121.633 120.400 -0.034 0.000 2.144 150 D HA -0.001 4.639 4.640 -0.000 0.000 0.199 150 D C 1.783 177.938 176.300 -0.242 0.000 0.984 150 D CA 0.640 54.620 54.000 -0.033 0.000 0.834 150 D CB -0.355 40.551 40.800 0.178 0.000 0.955 150 D HN 0.333 nan 8.370 nan 0.000 0.465 151 I N 0.803 121.252 120.570 -0.202 0.000 2.163 151 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 151 I C 2.467 178.365 176.117 -0.364 0.000 1.085 151 I CA 1.538 62.585 61.300 -0.423 0.000 1.347 151 I CB -0.381 37.511 38.000 -0.181 0.000 1.044 151 I HN 0.041 nan 8.210 nan 0.000 0.408 152 G N 0.400 109.077 108.800 -0.205 0.000 2.470 152 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 152 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 152 G C 1.655 176.465 174.900 -0.150 0.000 1.121 152 G CA 0.456 45.470 45.100 -0.144 0.000 0.766 152 G HN 0.362 nan 8.290 nan 0.000 0.553 153 K N -0.523 119.756 120.400 -0.202 0.000 2.418 153 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 153 K C 1.563 177.995 176.600 -0.280 0.000 1.035 153 K CA 0.114 56.300 56.287 -0.169 0.000 1.003 153 K CB 0.224 32.638 32.500 -0.144 0.000 0.793 153 K HN 0.244 nan 8.250 nan 0.000 0.494 154 I N -0.499 119.764 120.570 -0.511 0.000 3.345 154 I HA -0.017 4.153 4.170 -0.000 0.000 0.258 154 I C 1.009 176.889 176.117 -0.395 0.000 1.134 154 I CA 0.301 61.102 61.300 -0.831 0.000 1.457 154 I CB -0.552 36.599 38.000 -1.416 0.000 1.425 154 I HN -0.132 nan 8.210 nan 0.000 0.461 155 S N 1.031 116.512 115.700 -0.365 0.000 2.544 155 S HA 0.250 4.720 4.470 -0.000 0.000 0.290 155 S C 1.310 175.932 174.600 0.036 0.000 1.276 155 S CA 0.918 59.044 58.200 -0.123 0.000 1.075 155 S CB 0.076 63.198 63.200 -0.129 0.000 0.849 155 S HN 0.751 nan 8.310 nan 0.000 0.494 156 G N 3.690 112.611 108.800 0.202 0.000 2.220 156 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.269 156 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.269 156 G C 0.016 175.176 174.900 0.434 0.000 0.977 156 G CA 0.310 45.617 45.100 0.345 0.000 0.634 156 G HN 0.724 nan 8.290 nan 0.000 0.539 157 Q N 0.814 120.776 119.800 0.269 0.000 2.296 157 Q HA 0.428 4.768 4.340 -0.000 0.000 0.263 157 Q C 1.452 177.529 176.000 0.128 0.000 1.026 157 Q CA 0.632 56.584 55.803 0.249 0.000 0.912 157 Q CB 1.385 30.272 28.738 0.249 0.000 1.198 157 Q HN 0.373 nan 8.270 nan 0.000 0.407 158 S N 2.370 118.242 115.700 0.286 0.000 2.374 158 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 158 S C 0.795 175.273 174.600 -0.203 0.000 1.037 158 S CA 1.332 59.624 58.200 0.154 0.000 1.024 158 S CB 0.293 63.693 63.200 0.332 0.000 0.861 158 S HN 0.475 nan 8.310 nan 0.000 0.456 159 S N -0.208 115.443 115.700 -0.082 0.000 2.538 159 S HA 0.713 5.183 4.470 -0.000 0.000 0.288 159 S C -1.289 173.288 174.600 -0.037 0.000 1.108 159 S CA -0.876 57.210 58.200 -0.189 0.000 0.971 159 S CB 1.081 64.234 63.200 -0.079 0.000 1.041 159 S HN 0.485 nan 8.310 nan 0.000 0.483 160 F N -0.088 119.840 119.950 -0.038 0.000 2.654 160 F HA 0.652 5.179 4.527 -0.000 0.000 0.308 160 F C -0.061 175.749 175.800 0.018 0.000 1.108 160 F CA -1.072 56.920 58.000 -0.013 0.000 0.957 160 F CB 0.480 39.464 39.000 -0.028 0.000 1.309 160 F HN 0.456 nan 8.300 nan 0.000 0.446 161 T N -1.891 112.831 114.554 0.281 0.000 2.868 161 T HA 0.186 4.536 4.350 -0.000 0.000 0.292 161 T C 0.399 175.308 174.700 0.349 0.000 1.028 161 T CA -0.247 61.969 62.100 0.194 0.000 1.059 161 T CB 0.926 69.871 68.868 0.129 0.000 0.991 161 T HN 0.587 nan 8.240 nan 0.000 0.531 162 D N 0.325 120.889 120.400 0.273 0.000 2.158 162 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 162 D C 1.866 178.286 176.300 0.201 0.000 0.995 162 D CA 1.380 55.598 54.000 0.362 0.000 0.846 162 D CB -0.159 40.779 40.800 0.229 0.000 0.941 162 D HN 0.792 nan 8.370 nan 0.000 0.456 163 K N 0.121 120.588 120.400 0.111 0.000 2.002 163 K HA -0.120 4.199 4.320 -0.000 0.000 0.209 163 K C 1.938 178.594 176.600 0.093 0.000 1.048 163 K CA 1.579 57.897 56.287 0.051 0.000 0.930 163 K CB -0.116 32.406 32.500 0.037 0.000 0.714 163 K HN -0.037 nan 8.250 nan 0.000 0.438 164 T N 0.861 115.497 114.554 0.137 0.000 2.746 164 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 164 T C 1.652 176.414 174.700 0.104 0.000 1.039 164 T CA 1.672 63.832 62.100 0.100 0.000 1.142 164 T CB -0.174 68.758 68.868 0.106 0.000 0.866 164 T HN 0.456 nan 8.240 nan 0.000 0.444 165 E N 0.793 121.113 120.200 0.200 0.000 2.077 165 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 165 E C 2.366 179.159 176.600 0.322 0.000 0.989 165 E CA 1.005 57.532 56.400 0.212 0.000 0.800 165 E CB -0.207 29.800 29.700 0.512 0.000 0.746 165 E HN 0.461 nan 8.360 nan 0.000 0.452 166 A N 1.051 124.050 122.820 0.298 0.000 1.902 166 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 166 A C 2.057 179.710 177.584 0.115 0.000 1.181 166 A CA 1.598 53.768 52.037 0.221 0.000 0.623 166 A CB -0.327 18.641 19.000 -0.052 0.000 0.818 166 A HN 0.139 nan 8.150 nan 0.000 0.443 167 K N -1.407 119.040 120.400 0.078 0.000 2.025 167 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 167 K C 1.778 178.389 176.600 0.017 0.000 1.049 167 K CA 1.553 57.857 56.287 0.028 0.000 0.933 167 K CB -0.364 32.149 32.500 0.022 0.000 0.714 167 K HN 0.524 nan 8.250 nan 0.000 0.438 168 F N 1.822 121.717 119.950 -0.091 0.000 2.095 168 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 168 F C 1.623 177.352 175.800 -0.117 0.000 1.104 168 F CA 1.425 59.329 58.000 -0.160 0.000 1.232 168 F CB -0.455 38.360 39.000 -0.308 0.000 0.987 168 F HN -0.086 nan 8.300 nan 0.000 0.475 169 L N -0.132 120.795 121.223 -0.492 0.000 2.083 169 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 169 L C 2.595 179.315 176.870 -0.251 0.000 1.083 169 L CA 1.105 55.647 54.840 -0.496 0.000 0.752 169 L CB -0.698 41.413 42.059 0.088 0.000 0.899 169 L HN 0.268 nan 8.230 nan 0.000 0.433 170 L N -1.198 119.972 121.223 -0.089 0.000 2.083 170 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 170 L C 2.420 179.237 176.870 -0.088 0.000 1.083 170 L CA 0.907 55.749 54.840 0.003 0.000 0.752 170 L CB -0.373 41.688 42.059 0.002 0.000 0.899 170 L HN 0.070 nan 8.230 nan 0.000 0.433 171 V N -0.411 119.396 119.914 -0.179 0.000 2.283 171 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 171 V C 2.671 178.656 176.094 -0.181 0.000 1.039 171 V CA 1.664 63.863 62.300 -0.168 0.000 1.016 171 V CB -0.714 31.029 31.823 -0.132 0.000 0.650 171 V HN 0.448 nan 8.190 nan 0.000 0.449 172 A N -0.083 122.501 122.820 -0.393 0.000 1.877 172 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 172 A C 2.179 179.668 177.584 -0.158 0.000 1.186 172 A CA 2.005 53.836 52.037 -0.344 0.000 0.620 172 A CB -0.613 17.869 19.000 -0.863 0.000 0.822 172 A HN 0.490 nan 8.150 nan 0.000 0.443 173 I N -0.591 119.875 120.570 -0.173 0.000 2.286 173 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 173 I C 2.796 178.902 176.117 -0.019 0.000 1.115 173 I CA 1.513 62.759 61.300 -0.089 0.000 1.392 173 I CB -0.231 37.717 38.000 -0.087 0.000 1.065 173 I HN 0.458 nan 8.210 nan 0.000 0.418 174 Q N -0.358 119.452 119.800 0.017 0.000 2.163 174 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 174 Q C 2.174 178.218 176.000 0.073 0.000 0.954 174 Q CA 1.086 56.918 55.803 0.048 0.000 0.851 174 Q CB 0.048 28.782 28.738 -0.005 0.000 0.928 174 Q HN 0.503 nan 8.270 nan 0.000 0.459 175 M N -0.373 119.276 119.600 0.080 0.000 2.558 175 M HA -0.033 4.447 4.480 -0.000 0.000 0.255 175 M C 1.384 177.855 176.300 0.284 0.000 1.113 175 M CA 0.525 55.949 55.300 0.207 0.000 1.097 175 M CB 0.578 33.280 32.600 0.171 0.000 1.426 175 M HN 0.031 nan 8.290 nan 0.000 0.488 176 V N -1.871 118.132 119.914 0.148 0.000 3.050 176 V HA 0.016 4.136 4.120 -0.000 0.000 0.223 176 V C 1.973 178.021 176.094 -0.076 0.000 1.162 176 V CA 0.988 63.348 62.300 0.099 0.000 1.247 176 V CB 0.102 32.046 31.823 0.201 0.000 1.125 176 V HN 0.216 nan 8.190 nan 0.000 0.508 177 S N 0.034 115.686 115.700 -0.080 0.000 2.355 177 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 177 S C 1.874 176.345 174.600 -0.214 0.000 1.031 177 S CA 1.262 59.355 58.200 -0.179 0.000 0.993 177 S CB -0.216 62.847 63.200 -0.227 0.000 0.859 177 S HN 0.518 nan 8.310 nan 0.000 0.453 178 E N 1.644 121.789 120.200 -0.091 0.000 2.107 178 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 178 E C 2.305 178.958 176.600 0.089 0.000 0.982 178 E CA 0.968 57.378 56.400 0.018 0.000 0.809 178 E CB -0.481 29.290 29.700 0.118 0.000 0.756 178 E HN 0.475 nan 8.360 nan 0.000 0.459 179 A N 1.529 124.389 122.820 0.066 0.000 1.930 179 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 179 A C 2.407 179.957 177.584 -0.056 0.000 1.175 179 A CA 1.791 53.887 52.037 0.099 0.000 0.627 179 A CB -0.458 18.659 19.000 0.195 0.000 0.815 179 A HN 0.251 nan 8.150 nan 0.000 0.443 180 A N -0.111 122.594 122.820 -0.192 0.000 1.902 180 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 180 A C 2.251 179.691 177.584 -0.241 0.000 1.181 180 A CA 1.521 53.399 52.037 -0.264 0.000 0.623 180 A CB -0.418 18.405 19.000 -0.295 0.000 0.818 180 A HN 0.536 nan 8.150 nan 0.000 0.443 181 R N -2.191 118.087 120.500 -0.370 0.000 2.090 181 R HA 0.033 4.373 4.340 -0.000 0.000 0.228 181 R C -0.602 175.267 176.300 -0.720 0.000 1.110 181 R CA 0.693 56.387 56.100 -0.677 0.000 0.973 181 R CB -0.078 29.366 30.300 -1.427 0.000 0.869 181 R HN 0.458 nan 8.270 nan 0.000 0.440 182 F N 0.481 120.397 119.950 -0.057 0.000 2.434 182 F HA 0.307 4.834 4.527 -0.000 0.000 0.355 182 F C 0.824 176.681 175.800 0.095 0.000 1.115 182 F CA -0.895 57.156 58.000 0.086 0.000 1.010 182 F CB 1.614 40.697 39.000 0.140 0.000 1.234 182 F HN -0.315 nan 8.300 nan 0.000 0.439 183 K N 1.582 122.118 120.400 0.227 0.000 2.173 183 K HA -0.277 4.043 4.320 -0.000 0.000 0.207 183 K C 1.643 178.371 176.600 0.213 0.000 1.046 183 K CA 1.681 58.068 56.287 0.166 0.000 0.929 183 K CB -0.180 32.404 32.500 0.141 0.000 0.720 183 K HN 0.676 nan 8.250 nan 0.000 0.453 184 Y N 1.412 121.840 120.300 0.214 0.000 2.181 184 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 184 Y C 1.782 177.752 175.900 0.117 0.000 1.146 184 Y CA 1.387 59.570 58.100 0.138 0.000 1.164 184 Y CB -0.078 38.464 38.460 0.136 0.000 0.982 184 Y HN -0.039 nan 8.280 nan 0.000 0.515 185 I N 0.046 120.773 120.570 0.262 0.000 2.286 185 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 185 I C 2.517 178.709 176.117 0.125 0.000 1.104 185 I CA 1.637 63.040 61.300 0.173 0.000 1.397 185 I CB -0.507 37.663 38.000 0.283 0.000 1.072 185 I HN 0.308 nan 8.210 nan 0.000 0.417 186 E N 1.503 121.810 120.200 0.178 0.000 2.070 186 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 186 E C 1.792 178.494 176.600 0.171 0.000 1.004 186 E CA 1.701 58.267 56.400 0.277 0.000 0.805 186 E CB 0.004 29.783 29.700 0.132 0.000 0.744 186 E HN 0.428 nan 8.360 nan 0.000 0.451 187 N N 0.322 119.014 118.700 -0.014 0.000 2.309 187 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 187 N C 1.770 177.117 175.510 -0.272 0.000 1.018 187 N CA 0.767 53.743 53.050 -0.124 0.000 0.876 187 N CB -0.188 38.203 38.487 -0.159 0.000 0.972 187 N HN 0.261 nan 8.380 nan 0.000 0.434 188 Q N 0.413 119.965 119.800 -0.414 0.000 2.079 188 Q HA 0.000 4.340 4.340 -0.000 0.000 0.200 188 Q C 2.148 177.713 176.000 -0.726 0.000 0.974 188 Q CA 0.659 56.102 55.803 -0.600 0.000 0.840 188 Q CB -0.401 28.040 28.738 -0.495 0.000 0.898 188 Q HN 0.202 nan 8.270 nan 0.000 0.430 189 V N 1.384 121.119 119.914 -0.299 0.000 2.343 189 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 189 V C 2.251 178.278 176.094 -0.111 0.000 1.051 189 V CA 1.715 63.900 62.300 -0.193 0.000 1.036 189 V CB -0.358 31.368 31.823 -0.161 0.000 0.654 189 V HN 0.329 nan 8.190 nan 0.000 0.451 190 K N -0.633 119.779 120.400 0.021 0.000 2.097 190 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 190 K C 2.264 178.874 176.600 0.016 0.000 1.050 190 K CA 1.713 58.087 56.287 0.145 0.000 0.938 190 K CB -0.412 32.133 32.500 0.075 0.000 0.718 190 K HN 0.404 nan 8.250 nan 0.000 0.442 191 T N 0.922 115.388 114.554 -0.146 0.000 3.055 191 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 191 T C 0.960 175.552 174.700 -0.179 0.000 1.111 191 T CA 0.745 62.749 62.100 -0.160 0.000 1.118 191 T CB -0.010 68.730 68.868 -0.214 0.000 0.909 191 T HN 0.091 nan 8.240 nan 0.000 0.501 192 N N 0.630 119.153 118.700 -0.294 0.000 2.380 192 N HA 0.161 4.901 4.740 -0.000 0.000 0.255 192 N C 0.381 175.852 175.510 -0.064 0.000 1.158 192 N CA -0.165 52.727 53.050 -0.263 0.000 0.878 192 N CB 0.045 38.095 38.487 -0.728 0.000 1.138 192 N HN 0.331 nan 8.380 nan 0.000 0.509 193 F N 1.674 121.541 119.950 -0.139 0.000 2.216 193 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 193 F C 1.382 177.164 175.800 -0.029 0.000 1.085 193 F CA 1.207 59.155 58.000 -0.088 0.000 1.326 193 F CB 0.271 39.234 39.000 -0.060 0.000 1.027 193 F HN 0.076 nan 8.300 nan 0.000 0.497 194 N N 0.433 119.180 118.700 0.079 0.000 2.273 194 N HA 0.090 4.830 4.740 -0.000 0.000 0.231 194 N C -0.639 174.868 175.510 -0.005 0.000 1.134 194 N CA 0.021 53.084 53.050 0.022 0.000 0.856 194 N CB 0.427 38.962 38.487 0.081 0.000 1.068 194 N HN 0.369 nan 8.380 nan 0.000 0.510 195 R N -0.556 119.944 120.500 -0.000 0.000 2.740 195 R HA 0.400 4.739 4.340 -0.000 0.000 0.273 195 R C -1.576 174.777 176.300 0.088 0.000 0.998 195 R CA -0.773 55.346 56.100 0.031 0.000 0.900 195 R CB 0.901 31.226 30.300 0.041 0.000 1.223 195 R HN -0.280 nan 8.270 nan 0.000 0.466 196 D N 2.128 122.558 120.400 0.051 0.000 2.443 196 D HA 0.223 4.863 4.640 -0.000 0.000 0.239 196 D C -0.406 175.988 176.300 0.155 0.000 1.136 196 D CA 0.612 54.632 54.000 0.033 0.000 0.879 196 D CB 0.407 41.192 40.800 -0.025 0.000 1.195 196 D HN 0.432 nan 8.370 nan 0.000 0.443 197 F N -2.071 117.835 119.950 -0.073 0.000 2.619 197 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 197 F C -0.630 175.135 175.800 -0.058 0.000 1.097 197 F CA -1.125 56.838 58.000 -0.062 0.000 0.953 197 F CB 1.065 40.025 39.000 -0.066 0.000 1.287 197 F HN -0.003 nan 8.300 nan 0.000 0.446 198 S N 3.971 119.679 115.700 0.013 0.000 2.499 198 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 198 S C -2.496 172.116 174.600 0.021 0.000 1.257 198 S CA -1.057 57.093 58.200 -0.082 0.000 1.050 198 S CB 0.492 63.682 63.200 -0.017 0.000 0.937 198 S HN 0.431 nan 8.310 nan 0.000 0.490 199 P HA 0.095 nan 4.420 nan 0.000 0.271 199 P C -0.501 176.847 177.300 0.080 0.000 1.220 199 P CA -0.464 62.667 63.100 0.052 0.000 0.768 199 P CB 0.274 31.922 31.700 -0.085 0.000 0.848 200 N N 1.990 120.787 118.700 0.162 0.000 2.327 200 N HA 0.028 4.768 4.740 -0.000 0.000 0.257 200 N C 0.522 176.061 175.510 0.048 0.000 1.281 200 N CA -0.117 52.992 53.050 0.098 0.000 0.942 200 N CB -0.279 38.280 38.487 0.121 0.000 1.199 200 N HN 0.162 nan 8.380 nan 0.000 0.532 201 D N -1.101 119.308 120.400 0.014 0.000 2.219 201 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 201 D C 1.386 177.663 176.300 -0.038 0.000 0.970 201 D CA 1.084 55.074 54.000 -0.017 0.000 0.851 201 D CB -0.107 40.684 40.800 -0.015 0.000 0.943 201 D HN 0.717 nan 8.370 nan 0.000 0.488 202 K N 0.639 121.008 120.400 -0.051 0.000 2.057 202 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 202 K C 2.117 178.620 176.600 -0.162 0.000 1.050 202 K CA 0.623 56.809 56.287 -0.167 0.000 0.935 202 K CB -0.049 32.192 32.500 -0.432 0.000 0.715 202 K HN 0.039 nan 8.250 nan 0.000 0.439 203 I N 0.892 121.482 120.570 0.033 0.000 2.091 203 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 203 I C 2.152 178.198 176.117 -0.119 0.000 1.061 203 I CA 1.195 62.525 61.300 0.051 0.000 1.317 203 I CB -0.308 37.784 38.000 0.154 0.000 1.031 203 I HN 0.175 nan 8.210 nan 0.000 0.401 204 L N 0.559 121.717 121.223 -0.108 0.000 2.046 204 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 204 L C 2.139 178.933 176.870 -0.127 0.000 1.077 204 L CA 2.017 56.759 54.840 -0.163 0.000 0.747 204 L CB -0.702 41.270 42.059 -0.144 0.000 0.896 204 L HN 0.270 nan 8.230 nan 0.000 0.432 205 D N -0.918 119.419 120.400 -0.104 0.000 2.117 205 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 205 D C 2.289 178.527 176.300 -0.105 0.000 0.982 205 D CA 1.001 54.962 54.000 -0.066 0.000 0.828 205 D CB 0.027 40.808 40.800 -0.032 0.000 0.967 205 D HN 0.217 nan 8.370 nan 0.000 0.464 206 L N 0.336 121.391 121.223 -0.280 0.000 2.012 206 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 206 L C 2.473 179.037 176.870 -0.511 0.000 1.073 206 L CA 1.454 55.908 54.840 -0.643 0.000 0.748 206 L CB -0.561 40.682 42.059 -1.359 0.000 0.891 206 L HN 0.170 nan 8.230 nan 0.000 0.431 207 E N 0.042 120.043 120.200 -0.331 0.000 2.097 207 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 207 E C 2.030 178.806 176.600 0.292 0.000 1.000 207 E CA 1.556 58.011 56.400 0.092 0.000 0.804 207 E CB -0.105 29.620 29.700 0.042 0.000 0.740 207 E HN 0.532 nan 8.360 nan 0.000 0.454 208 E N 0.106 120.407 120.200 0.167 0.000 2.274 208 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 208 E C 1.064 177.803 176.600 0.233 0.000 0.996 208 E CA 0.438 56.964 56.400 0.211 0.000 0.840 208 E CB 0.204 29.972 29.700 0.114 0.000 0.772 208 E HN 0.159 nan 8.360 nan 0.000 0.491 209 N N -0.745 118.097 118.700 0.237 0.000 2.200 209 N HA -0.024 4.716 4.740 -0.000 0.000 0.224 209 N C 0.516 176.248 175.510 0.369 0.000 1.179 209 N CA -0.137 53.047 53.050 0.223 0.000 0.877 209 N CB 0.247 38.801 38.487 0.112 0.000 1.072 209 N HN 0.211 nan 8.380 nan 0.000 0.519 210 W N 2.525 124.034 121.300 0.349 0.000 2.304 210 W HA -0.127 4.533 4.660 -0.000 0.000 0.315 210 W C 2.075 178.712 176.519 0.198 0.000 1.233 210 W CA 2.163 59.780 57.345 0.453 0.000 1.261 210 W CB -0.766 28.966 29.460 0.454 0.000 1.150 210 W HN 0.061 nan 8.180 nan 0.000 0.494 211 G N 0.240 109.082 108.800 0.071 0.000 2.446 211 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 211 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 211 G C 1.619 176.434 174.900 -0.142 0.000 1.168 211 G CA 1.339 46.318 45.100 -0.202 0.000 0.771 211 G HN 0.318 nan 8.290 nan 0.000 0.551 212 K N -0.111 120.278 120.400 -0.018 0.000 2.026 212 K HA 0.004 4.324 4.320 -0.000 0.000 0.208 212 K C 2.504 179.082 176.600 -0.036 0.000 1.048 212 K CA 1.054 57.325 56.287 -0.026 0.000 0.929 212 K CB -0.283 32.219 32.500 0.003 0.000 0.713 212 K HN 0.333 nan 8.250 nan 0.000 0.439 213 I N 1.037 121.620 120.570 0.023 0.000 2.127 213 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 213 I C 2.352 178.451 176.117 -0.031 0.000 1.075 213 I CA 1.273 62.595 61.300 0.036 0.000 1.334 213 I CB -0.286 37.848 38.000 0.224 0.000 1.040 213 I HN 0.064 nan 8.210 nan 0.000 0.405 214 S N 0.074 115.690 115.700 -0.139 0.000 2.353 214 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 214 S C 2.069 176.594 174.600 -0.125 0.000 1.035 214 S CA 2.044 60.119 58.200 -0.208 0.000 1.025 214 S CB -0.582 62.310 63.200 -0.513 0.000 0.902 214 S HN 0.458 nan 8.310 nan 0.000 0.440 215 T N 2.582 117.039 114.554 -0.162 0.000 2.635 215 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 215 T C 2.144 176.836 174.700 -0.014 0.000 1.040 215 T CA 1.562 63.597 62.100 -0.109 0.000 1.156 215 T CB -0.719 68.077 68.868 -0.120 0.000 0.863 215 T HN 0.494 nan 8.240 nan 0.000 0.430 216 A N 0.827 123.623 122.820 -0.040 0.000 1.883 216 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 216 A C 2.337 179.901 177.584 -0.033 0.000 1.186 216 A CA 1.560 53.569 52.037 -0.046 0.000 0.624 216 A CB -0.829 18.123 19.000 -0.080 0.000 0.822 216 A HN 0.553 nan 8.150 nan 0.000 0.444 217 I N -1.483 119.074 120.570 -0.022 0.000 2.252 217 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 217 I C 2.615 178.818 176.117 0.144 0.000 1.102 217 I CA 1.514 62.806 61.300 -0.014 0.000 1.385 217 I CB -0.501 37.514 38.000 0.025 0.000 1.064 217 I HN 0.562 nan 8.210 nan 0.000 0.414 218 H N 1.087 120.167 119.070 0.016 0.000 2.389 218 H HA -0.163 4.393 4.556 0.000 0.000 0.299 218 H C 1.055 176.402 175.328 0.032 0.000 1.081 218 H CA 1.710 57.767 56.048 0.015 0.000 1.345 218 H CB 0.098 29.797 29.762 -0.104 0.000 1.393 218 H HN 0.274 nan 8.280 nan 0.000 0.520 219 D N 0.681 121.173 120.400 0.154 0.000 2.340 219 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 219 D C 0.470 176.791 176.300 0.035 0.000 1.039 219 D CA 0.354 54.405 54.000 0.085 0.000 0.866 219 D CB -0.058 40.799 40.800 0.095 0.000 0.913 219 D HN 0.381 nan 8.370 nan 0.000 0.523 220 A N 0.525 123.380 122.820 0.058 0.000 2.520 220 A HA 0.310 4.630 4.320 -0.000 0.000 0.245 220 A C 0.471 178.140 177.584 0.142 0.000 1.072 220 A CA 0.231 52.279 52.037 0.018 0.000 0.761 220 A CB 0.147 19.028 19.000 -0.198 0.000 1.004 220 A HN -0.016 nan 8.150 nan 0.000 0.499 221 T N 3.405 118.001 114.554 0.071 0.000 2.767 221 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 221 T C 0.152 174.918 174.700 0.109 0.000 0.973 221 T CA -0.259 61.896 62.100 0.090 0.000 0.996 221 T CB 0.391 69.275 68.868 0.027 0.000 0.927 221 T HN 0.745 nan 8.240 nan 0.000 0.456 222 N N 2.193 121.002 118.700 0.183 0.000 2.727 222 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 222 N C 1.164 176.760 175.510 0.143 0.000 1.048 222 N CA 1.475 54.625 53.050 0.167 0.000 0.714 222 N CB -1.452 37.077 38.487 0.070 0.000 0.959 222 N HN 1.255 nan 8.380 nan 0.000 0.544 223 G N -2.249 106.641 108.800 0.150 0.000 2.212 223 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.266 223 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.266 223 G C 0.221 174.969 174.900 -0.253 0.000 0.978 223 G CA 0.817 45.748 45.100 -0.280 0.000 0.632 223 G HN 1.305 nan 8.290 nan 0.000 0.537 224 A N 1.074 123.823 122.820 -0.118 0.000 2.269 224 A HA 0.720 5.040 4.320 -0.000 0.000 0.302 224 A C 0.764 178.279 177.584 -0.114 0.000 1.266 224 A CA -0.487 51.488 52.037 -0.102 0.000 0.894 224 A CB 0.317 19.288 19.000 -0.048 0.000 1.147 224 A HN 0.775 nan 8.150 nan 0.000 0.537 225 L N 3.934 125.071 121.223 -0.143 0.000 2.559 225 L HA 0.019 4.359 4.340 -0.000 0.000 0.282 225 L C -1.202 175.622 176.870 -0.077 0.000 1.232 225 L CA -1.073 53.694 54.840 -0.122 0.000 0.885 225 L CB 0.383 42.357 42.059 -0.140 0.000 1.131 225 L HN 0.538 nan 8.230 nan 0.000 0.498 226 P HA -0.158 nan 4.420 nan 0.000 0.216 226 P C -0.358 176.917 177.300 -0.042 0.000 1.150 226 P CA 1.579 64.658 63.100 -0.036 0.000 0.843 226 P CB 0.125 31.810 31.700 -0.025 0.000 0.787 227 K N -3.268 117.100 120.400 -0.054 0.000 2.533 227 K HA 0.496 4.816 4.320 -0.000 0.000 0.272 227 K C -3.419 173.134 176.600 -0.080 0.000 0.985 227 K CA -2.507 53.746 56.287 -0.057 0.000 0.876 227 K CB 0.965 33.438 32.500 -0.045 0.000 1.452 227 K HN -0.326 nan 8.250 nan 0.000 0.439 228 P HA 0.073 nan 4.420 nan 0.000 0.268 228 P C -0.886 176.336 177.300 -0.131 0.000 1.205 228 P CA -0.527 62.504 63.100 -0.115 0.000 0.771 228 P CB 0.355 31.997 31.700 -0.097 0.000 0.858 229 L N 3.421 124.528 121.223 -0.193 0.000 2.257 229 L HA 0.207 4.547 4.340 -0.000 0.000 0.290 229 L C 0.164 176.895 176.870 -0.231 0.000 1.044 229 L CA 0.127 54.848 54.840 -0.199 0.000 0.810 229 L CB 0.128 42.038 42.059 -0.248 0.000 1.193 229 L HN 0.304 nan 8.230 nan 0.000 0.425 230 E N 6.448 126.563 120.200 -0.141 0.000 1.932 230 E HA 0.252 4.602 4.350 -0.000 0.000 0.275 230 E C -0.609 175.938 176.600 -0.087 0.000 1.159 230 E CA -0.030 56.307 56.400 -0.105 0.000 0.905 230 E CB 0.526 30.195 29.700 -0.053 0.000 1.059 230 E HN 0.598 nan 8.360 nan 0.000 0.400 231 L N 1.847 122.999 121.223 -0.120 0.000 2.464 231 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 231 L C 0.215 177.175 176.870 0.150 0.000 1.062 231 L CA -1.077 53.756 54.840 -0.012 0.000 0.935 231 L CB 1.010 43.007 42.059 -0.104 0.000 1.603 231 L HN 0.201 nan 8.230 nan 0.000 0.528 232 K N 0.316 120.853 120.400 0.228 0.000 2.378 232 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 232 K C -1.168 175.514 176.600 0.136 0.000 0.931 232 K CA -0.629 55.758 56.287 0.167 0.000 0.794 232 K CB 2.064 34.594 32.500 0.050 0.000 1.181 232 K HN 0.440 nan 8.250 nan 0.000 0.425 233 N N 0.154 118.870 118.700 0.027 0.000 2.317 233 N HA 0.018 4.758 4.740 -0.000 0.000 0.245 233 N C 1.186 176.592 175.510 -0.172 0.000 1.294 233 N CA 0.041 52.957 53.050 -0.224 0.000 0.924 233 N CB 0.575 38.947 38.487 -0.191 0.000 1.186 233 N HN 0.653 nan 8.380 nan 0.000 0.495 234 A N 0.719 123.416 122.820 -0.205 0.000 1.948 234 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 234 A C 1.301 178.868 177.584 -0.028 0.000 1.177 234 A CA 2.088 54.090 52.037 -0.058 0.000 0.636 234 A CB -0.591 18.421 19.000 0.021 0.000 0.815 234 A HN 0.875 nan 8.150 nan 0.000 0.449 235 D N -2.569 117.803 120.400 -0.048 0.000 2.328 235 D HA 0.312 4.952 4.640 -0.000 0.000 0.226 235 D C 1.131 177.420 176.300 -0.018 0.000 1.066 235 D CA 0.920 54.905 54.000 -0.025 0.000 0.861 235 D CB -0.477 40.305 40.800 -0.030 0.000 0.912 235 D HN 0.790 nan 8.370 nan 0.000 0.521 236 G N 0.178 108.966 108.800 -0.020 0.000 2.217 236 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 236 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 236 G C 0.600 175.504 174.900 0.006 0.000 0.990 236 G CA 0.412 45.508 45.100 -0.007 0.000 0.627 236 G HN 0.779 nan 8.290 nan 0.000 0.522 237 T N -1.004 113.552 114.554 0.003 0.000 2.856 237 T HA 0.480 4.830 4.350 -0.000 0.000 0.306 237 T C 0.434 175.170 174.700 0.060 0.000 1.062 237 T CA 0.487 62.600 62.100 0.021 0.000 1.083 237 T CB 1.660 70.535 68.868 0.012 0.000 0.984 237 T HN 0.525 nan 8.240 nan 0.000 0.542 238 K N 0.726 121.167 120.400 0.069 0.000 2.451 238 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 238 K C -1.110 175.610 176.600 0.199 0.000 1.020 238 K CA -0.439 55.908 56.287 0.101 0.000 1.008 238 K CB 0.252 32.789 32.500 0.062 0.000 0.917 238 K HN 0.699 nan 8.250 nan 0.000 0.478 239 W N 8.094 129.367 121.300 -0.045 0.000 2.393 239 W HA 0.302 4.962 4.660 -0.000 0.000 0.315 239 W C -1.533 174.962 176.519 -0.040 0.000 1.009 239 W CA -1.283 56.033 57.345 -0.048 0.000 1.313 239 W CB 0.541 29.957 29.460 -0.073 0.000 1.269 239 W HN 0.317 nan 8.180 nan 0.000 0.420 240 I N 7.594 128.157 120.570 -0.013 0.000 2.337 240 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 240 I C -0.025 175.867 176.117 -0.375 0.000 1.046 240 I CA -0.829 60.361 61.300 -0.183 0.000 1.324 240 I CB 0.419 38.383 38.000 -0.060 0.000 1.409 240 I HN 0.042 nan 8.210 nan 0.000 0.494 241 V N 7.933 127.495 119.914 -0.587 0.000 2.394 241 V HA 0.292 4.412 4.120 -0.000 0.000 0.282 241 V C 1.110 177.020 176.094 -0.306 0.000 1.031 241 V CA -0.374 61.565 62.300 -0.602 0.000 0.881 241 V CB 1.963 33.264 31.823 -0.871 0.000 0.982 241 V HN 0.590 nan 8.190 nan 0.000 0.451 242 L N 3.642 124.748 121.223 -0.196 0.000 2.470 242 L HA 0.370 4.710 4.340 -0.000 0.000 0.219 242 L C 0.843 177.632 176.870 -0.134 0.000 1.071 242 L CA 0.446 55.207 54.840 -0.132 0.000 0.850 242 L CB 0.249 42.262 42.059 -0.077 0.000 1.040 242 L HN 0.533 nan 8.230 nan 0.000 0.475 243 R N -1.363 119.051 120.500 -0.142 0.000 2.621 243 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 243 R C 0.761 176.955 176.300 -0.177 0.000 0.998 243 R CA -0.486 55.527 56.100 -0.144 0.000 0.895 243 R CB 2.589 32.841 30.300 -0.081 0.000 1.195 243 R HN -0.307 nan 8.270 nan 0.000 0.450 244 V N 2.196 121.936 119.914 -0.290 0.000 2.282 244 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 244 V C 1.958 177.971 176.094 -0.135 0.000 1.057 244 V CA 2.486 64.590 62.300 -0.325 0.000 1.032 244 V CB -0.497 30.861 31.823 -0.774 0.000 0.645 244 V HN 0.946 nan 8.190 nan 0.000 0.447 245 D N 0.010 120.355 120.400 -0.092 0.000 2.271 245 D HA -0.269 4.371 4.640 -0.000 0.000 0.207 245 D C 1.644 177.987 176.300 0.071 0.000 0.983 245 D CA 1.563 55.569 54.000 0.010 0.000 0.878 245 D CB -0.232 40.580 40.800 0.019 0.000 0.920 245 D HN 0.638 nan 8.370 nan 0.000 0.479 246 E N -0.521 119.724 120.200 0.074 0.000 2.230 246 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 246 E C 1.719 178.544 176.600 0.374 0.000 0.987 246 E CA 0.206 56.734 56.400 0.214 0.000 0.841 246 E CB 0.301 30.112 29.700 0.185 0.000 0.783 246 E HN 0.268 nan 8.360 nan 0.000 0.481 247 I N 0.320 121.008 120.570 0.196 0.000 3.883 247 I HA -0.003 4.167 4.170 -0.000 0.000 0.305 247 I C 1.869 178.132 176.117 0.242 0.000 1.247 247 I CA 0.517 61.980 61.300 0.272 0.000 1.350 247 I CB 0.208 38.202 38.000 -0.009 0.000 1.194 247 I HN -0.223 nan 8.210 nan 0.000 0.441 248 K N 1.598 122.082 120.400 0.139 0.000 2.107 248 K HA -0.176 4.144 4.320 -0.000 0.000 0.211 248 K C -0.893 175.811 176.600 0.174 0.000 1.049 248 K CA 2.389 58.760 56.287 0.139 0.000 0.927 248 K CB -1.145 31.416 32.500 0.102 0.000 0.714 248 K HN 0.244 nan 8.250 nan 0.000 0.452 249 P HA -0.098 nan 4.420 nan 0.000 0.225 249 P C -0.040 177.396 177.300 0.227 0.000 1.148 249 P CA 1.137 64.339 63.100 0.169 0.000 0.779 249 P CB 0.071 31.863 31.700 0.152 0.000 0.780 250 D N -2.099 118.486 120.400 0.308 0.000 2.349 250 D HA 0.059 4.699 4.640 -0.000 0.000 0.215 250 D C 0.536 177.107 176.300 0.451 0.000 1.016 250 D CA 0.674 54.931 54.000 0.428 0.000 0.870 250 D CB 0.019 41.098 40.800 0.465 0.000 0.917 250 D HN 0.129 nan 8.370 nan 0.000 0.524 251 M N -0.024 119.757 119.600 0.301 0.000 2.209 251 M HA 0.323 4.803 4.480 -0.000 0.000 0.355 251 M C 1.437 177.796 176.300 0.099 0.000 1.171 251 M CA -0.416 55.000 55.300 0.193 0.000 1.069 251 M CB 1.392 34.090 32.600 0.164 0.000 1.622 251 M HN -0.135 nan 8.290 nan 0.000 0.459 252 G N 3.609 112.406 108.800 -0.005 0.000 2.641 252 G HA2 0.407 4.367 3.960 -0.000 0.000 0.207 252 G HA3 0.407 4.367 3.960 -0.000 0.000 0.207 252 G C 0.219 175.115 174.900 -0.007 0.000 1.137 252 G CA 0.103 45.190 45.100 -0.021 0.000 0.824 252 G HN 0.503 nan 8.290 nan 0.000 0.547 253 L N 0.402 121.629 121.223 0.006 0.000 2.472 253 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 253 L C -1.081 175.968 176.870 0.298 0.000 0.963 253 L CA -0.770 54.151 54.840 0.135 0.000 0.829 253 L CB 2.822 44.979 42.059 0.164 0.000 1.348 253 L HN -0.076 nan 8.230 nan 0.000 0.408 254 L N 1.937 123.272 121.223 0.187 0.000 2.292 254 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 254 L C 0.251 177.070 176.870 -0.086 0.000 1.065 254 L CA -0.552 54.303 54.840 0.026 0.000 0.806 254 L CB 1.181 43.225 42.059 -0.024 0.000 1.175 254 L HN 0.567 nan 8.230 nan 0.000 0.431 255 N N 1.545 119.715 118.700 -0.882 0.000 2.345 255 N HA -0.169 4.570 4.740 -0.000 0.000 0.243 255 N C -0.558 174.711 175.510 -0.401 0.000 1.246 255 N CA 0.180 52.577 53.050 -1.088 0.000 0.863 255 N CB 0.272 37.711 38.487 -1.748 0.000 1.096 255 N HN 0.335 nan 8.380 nan 0.000 0.446 256 Y N 2.744 122.881 120.300 -0.272 0.000 2.721 256 Y HA 0.210 4.760 4.550 -0.000 0.000 0.329 256 Y C -0.571 175.165 175.900 -0.274 0.000 1.211 256 Y CA 0.142 58.129 58.100 -0.189 0.000 1.512 256 Y CB 0.183 38.572 38.460 -0.118 0.000 1.249 256 Y HN 0.196 nan 8.280 nan 0.000 0.549 257 V N 7.788 126.993 119.914 -1.181 0.000 2.525 257 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 257 V C -0.112 175.025 176.094 -1.594 0.000 1.034 257 V CA -1.464 60.106 62.300 -1.215 0.000 0.863 257 V CB 1.561 32.742 31.823 -1.070 0.000 0.999 257 V HN 0.899 nan 8.190 nan 0.000 0.423 258 N N 2.616 120.608 118.700 -1.179 0.000 2.415 258 N HA 0.510 5.250 4.740 -0.000 0.000 0.248 258 N C 0.338 175.660 175.510 -0.314 0.000 1.271 258 N CA 1.022 53.731 53.050 -0.568 0.000 0.913 258 N CB 0.695 39.127 38.487 -0.093 0.000 1.129 258 N HN 1.194 nan 8.380 nan 0.000 0.444 259 G N 0.015 108.820 108.800 0.009 0.000 2.699 259 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 259 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 259 G C -0.271 174.796 174.900 0.277 0.000 1.301 259 G CA -0.397 44.787 45.100 0.141 0.000 0.816 259 G HN 0.774 nan 8.290 nan 0.000 0.595 260 T N -2.114 112.487 114.554 0.079 0.000 2.828 260 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 260 T C 1.042 175.526 174.700 -0.361 0.000 1.019 260 T CA 0.572 62.640 62.100 -0.053 0.000 1.031 260 T CB 1.084 69.911 68.868 -0.068 0.000 1.001 260 T HN 2.358 nan 8.240 nan 0.000 0.531 261 c N 0.341 118.703 118.600 -0.398 0.000 3.323 261 c HA 0.614 5.184 4.570 -0.000 0.000 0.324 261 c C -0.558 173.306 174.090 -0.377 0.000 1.428 261 c CA -1.286 54.715 56.329 -0.547 0.000 1.368 261 c CB 1.010 43.081 42.510 -0.733 0.000 1.731 261 c HN 0.951 nan 8.230 nan 0.000 0.455 262 Q N 1.168 120.689 119.800 -0.465 0.000 2.297 262 Q HA 0.262 4.602 4.340 -0.000 0.000 0.267 262 Q C 0.781 176.346 176.000 -0.724 0.000 1.006 262 Q CA 0.722 56.148 55.803 -0.628 0.000 0.896 262 Q CB 0.972 29.182 28.738 -0.880 0.000 1.186 262 Q HN 0.933 nan 8.270 nan 0.000 0.392 263 T N -1.931 112.372 114.554 -0.418 0.000 3.057 263 T HA 0.001 4.351 4.350 -0.000 0.000 0.254 263 T C 1.031 175.600 174.700 -0.219 0.000 1.094 263 T CA 0.538 62.481 62.100 -0.262 0.000 1.088 263 T CB 0.080 68.859 68.868 -0.148 0.000 0.934 263 T HN 0.691 nan 8.240 nan 0.000 0.497 264 T N 0.000 114.397 114.554 -0.262 0.000 3.816 264 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 264 T CA 0.000 62.029 62.100 -0.119 0.000 1.349 264 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658