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 1o9g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAYRHAVERX DSSDLACGVV LHSAPGYPAF PVRLATEIFQ RALARLPGDG DATA SEQUENCE PVTLWDPCCG SGYLLTVLGL LHRRSLRQVI ASDVDPAPLE LAAKNLALLS DATA SEQUENCE PAGLTARELE RREQSERFGK PSYLEAAQAA RRLRERLTAE GGALPCAIRT DATA SEQUENCE ADVFDPRALS AVLAGSAPDV VLTDLPYGER THWEGQVPGQ PVAGLLRSLA DATA SEQUENCE SALPAHAVIA VTDRSRKIPV APVKALERLK IGTRSAVXVR AADVLEAGP 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 0.000 174.522 174.600 -0.130 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 3 A N 0.751 123.505 122.820 -0.110 0.000 2.340 3 A HA 0.806 5.125 4.320 -0.000 0.000 0.331 3 A C -1.488 176.028 177.584 -0.114 0.000 1.140 3 A CA -0.552 51.429 52.037 -0.095 0.000 0.801 3 A CB 0.344 19.337 19.000 -0.013 0.000 1.234 3 A HN 0.677 nan 8.150 nan 0.000 0.469 4 Y N 1.235 121.553 120.300 0.029 0.000 2.605 4 Y HA 0.129 4.679 4.550 0.000 0.000 0.336 4 Y C 1.699 177.605 175.900 0.011 0.000 1.111 4 Y CA 0.619 58.746 58.100 0.045 0.000 1.422 4 Y CB 0.457 38.949 38.460 0.053 0.000 1.193 4 Y HN 0.850 nan 8.280 nan 0.000 0.526 5 R N 1.282 121.854 120.500 0.120 0.000 2.173 5 R HA -0.020 4.320 4.340 -0.000 0.000 0.208 5 R C 0.474 176.634 176.300 -0.233 0.000 1.035 5 R CA 1.045 57.091 56.100 -0.090 0.000 1.004 5 R CB 0.240 30.429 30.300 -0.184 0.000 0.917 5 R HN 0.870 nan 8.270 nan 0.000 0.462 6 H N -1.612 117.538 119.070 0.134 0.000 2.408 6 H HA 0.339 4.894 4.556 -0.001 0.000 0.271 6 H C 0.175 175.569 175.328 0.110 0.000 0.957 6 H CA 0.457 56.572 56.048 0.111 0.000 1.170 6 H CB 0.523 30.352 29.762 0.112 0.000 1.458 6 H HN 0.106 nan 8.280 nan 0.000 0.491 7 A N 1.696 124.676 122.820 0.268 0.000 3.118 7 A HA 0.278 4.598 4.320 -0.000 0.000 0.256 7 A C 1.003 178.586 177.584 -0.002 0.000 1.667 7 A CA -0.028 52.068 52.037 0.099 0.000 1.338 7 A CB -0.892 18.133 19.000 0.040 0.000 1.127 7 A HN 0.226 nan 8.150 nan 0.000 0.634 8 V N 0.292 120.233 119.914 0.045 0.000 2.407 8 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 8 V C 0.962 177.050 176.094 -0.010 0.000 1.041 8 V CA 1.485 63.811 62.300 0.043 0.000 1.040 8 V CB -0.418 31.428 31.823 0.038 0.000 0.671 8 V HN 0.729 nan 8.190 nan 0.000 0.455 9 E N -0.228 119.956 120.200 -0.026 0.000 2.175 9 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 9 E C 0.082 176.637 176.600 -0.074 0.000 0.969 9 E CA -0.486 55.891 56.400 -0.038 0.000 0.796 9 E CB 1.717 31.407 29.700 -0.016 0.000 1.104 9 E HN 0.231 nan 8.360 nan 0.000 0.395 13 S N 1.029 116.727 115.700 -0.005 0.000 2.583 13 S HA 0.118 4.587 4.470 -0.000 0.000 0.239 13 S C 1.611 176.221 174.600 0.017 0.000 0.966 13 S CA 0.439 58.642 58.200 0.005 0.000 0.973 13 S CB -0.013 63.198 63.200 0.017 0.000 0.794 13 S HN 0.348 nan 8.310 nan 0.000 0.463 14 S N 1.486 117.192 115.700 0.009 0.000 2.402 14 S HA -0.127 4.342 4.470 -0.000 0.000 0.229 14 S C 1.199 175.809 174.600 0.015 0.000 1.021 14 S CA 1.031 59.239 58.200 0.012 0.000 0.974 14 S CB -0.578 62.623 63.200 0.003 0.000 0.800 14 S HN 0.471 nan 8.310 nan 0.000 0.484 15 D N 1.702 122.107 120.400 0.008 0.000 2.219 15 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 15 D C 1.482 177.791 176.300 0.015 0.000 0.970 15 D CA 0.717 54.721 54.000 0.005 0.000 0.851 15 D CB -0.260 40.537 40.800 -0.005 0.000 0.943 15 D HN 0.429 nan 8.370 nan 0.000 0.488 16 L N 0.229 121.468 121.223 0.026 0.000 2.611 16 L HA 0.252 4.592 4.340 -0.000 0.000 0.229 16 L C 0.848 177.814 176.870 0.159 0.000 1.137 16 L CA -0.434 54.435 54.840 0.048 0.000 0.901 16 L CB -0.030 42.029 42.059 -0.001 0.000 1.098 16 L HN -0.145 nan 8.230 nan 0.000 0.456 17 A N -0.214 122.680 122.820 0.123 0.000 2.498 17 A HA 0.020 4.340 4.320 -0.000 0.000 0.239 17 A C 0.254 177.924 177.584 0.144 0.000 1.068 17 A CA -0.278 51.838 52.037 0.132 0.000 0.766 17 A CB 0.093 19.123 19.000 0.051 0.000 1.003 17 A HN 0.318 nan 8.150 nan 0.000 0.497 18 C N 2.411 121.740 119.300 0.047 0.000 2.648 18 C HA 0.488 4.948 4.460 -0.000 0.000 0.419 18 C C 1.656 176.616 174.990 -0.050 0.000 1.352 18 C CA 1.263 60.219 59.018 -0.105 0.000 1.816 18 C CB -1.220 26.195 27.740 -0.542 0.000 2.598 18 C HN 2.161 nan 8.230 nan 0.000 0.598 19 G N 3.927 112.716 108.800 -0.018 0.000 2.175 19 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 19 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 19 G C 0.297 175.184 174.900 -0.022 0.000 0.982 19 G CA 0.405 45.495 45.100 -0.017 0.000 0.641 19 G HN 0.768 nan 8.290 nan 0.000 0.527 20 V N -0.495 119.409 119.914 -0.018 0.000 2.607 20 V HA 0.176 4.296 4.120 -0.000 0.000 0.228 20 V C 2.433 178.507 176.094 -0.034 0.000 1.106 20 V CA 1.670 63.959 62.300 -0.018 0.000 1.141 20 V CB -0.188 31.631 31.823 -0.005 0.000 0.808 20 V HN 0.198 nan 8.190 nan 0.000 0.501 21 V N -0.587 119.301 119.914 -0.043 0.000 2.599 21 V HA 0.199 4.319 4.120 -0.000 0.000 0.237 21 V C 0.794 176.758 176.094 -0.217 0.000 1.081 21 V CA 0.162 62.407 62.300 -0.091 0.000 1.107 21 V CB -0.220 31.577 31.823 -0.044 0.000 0.808 21 V HN 0.243 nan 8.190 nan 0.000 0.486 22 L N 0.473 121.640 121.223 -0.094 0.000 2.483 22 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 22 L C 0.001 176.820 176.870 -0.085 0.000 1.220 22 L CA 0.717 55.533 54.840 -0.040 0.000 0.833 22 L CB -0.541 41.633 42.059 0.192 0.000 1.102 22 L HN 0.352 nan 8.230 nan 0.000 0.490 23 H N -0.498 118.661 119.070 0.148 0.000 2.489 23 H HA 0.475 5.030 4.556 -0.000 0.000 0.322 23 H C 0.010 175.382 175.328 0.074 0.000 1.091 23 H CA -0.375 55.730 56.048 0.094 0.000 1.291 23 H CB 1.057 30.862 29.762 0.072 0.000 1.436 23 H HN 0.673 nan 8.280 nan 0.000 0.480 24 S N 2.037 117.823 115.700 0.144 0.000 2.654 24 S HA 0.855 5.324 4.470 -0.000 0.000 0.283 24 S C -0.229 174.424 174.600 0.089 0.000 1.180 24 S CA -0.771 57.463 58.200 0.057 0.000 1.021 24 S CB 1.914 65.118 63.200 0.005 0.000 1.018 24 S HN 0.774 nan 8.310 nan 0.000 0.532 25 A N 1.407 124.276 122.820 0.083 0.000 2.515 25 A HA 0.773 5.093 4.320 -0.000 0.000 0.298 25 A C -2.023 175.616 177.584 0.091 0.000 1.059 25 A CA -1.652 50.456 52.037 0.118 0.000 0.698 25 A CB 0.891 20.018 19.000 0.211 0.000 1.289 25 A HN 0.656 nan 8.150 nan 0.000 0.404 26 P HA -0.018 nan 4.420 nan 0.000 0.219 26 P C 1.200 178.501 177.300 0.001 0.000 1.150 26 P CA 1.731 64.847 63.100 0.027 0.000 0.814 26 P CB 0.164 31.873 31.700 0.014 0.000 0.787 27 G N -2.484 106.315 108.800 -0.003 0.000 3.042 27 G HA2 0.074 4.033 3.960 -0.000 0.000 0.212 27 G HA3 0.074 4.033 3.960 -0.000 0.000 0.212 27 G C -0.259 174.336 174.900 -0.508 0.000 1.166 27 G CA 0.125 45.111 45.100 -0.191 0.000 0.767 27 G HN 0.217 nan 8.290 nan 0.000 0.546 28 Y N 0.466 120.750 120.300 -0.026 0.000 2.477 28 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 28 Y C -2.095 173.755 175.900 -0.082 0.000 0.981 28 Y CA -2.363 55.688 58.100 -0.082 0.000 1.033 28 Y CB 2.471 40.906 38.460 -0.042 0.000 1.245 28 Y HN -0.107 nan 8.280 nan 0.000 0.455 29 P HA 0.427 nan 4.420 nan 0.000 0.279 29 P C -0.624 176.704 177.300 0.047 0.000 1.252 29 P CA -0.321 62.793 63.100 0.024 0.000 0.811 29 P CB 1.441 33.161 31.700 0.034 0.000 1.035 30 A N 1.757 124.548 122.820 -0.050 0.000 2.251 30 A HA 0.538 4.858 4.320 -0.000 0.000 0.278 30 A C -0.686 176.998 177.584 0.166 0.000 1.206 30 A CA -0.124 51.803 52.037 -0.185 0.000 0.822 30 A CB -0.105 18.653 19.000 -0.403 0.000 1.187 30 A HN 0.560 nan 8.150 nan 0.000 0.504 31 F N -0.789 119.262 119.950 0.169 0.000 2.578 31 F HA 0.577 5.104 4.527 -0.001 0.000 0.311 31 F C -2.409 173.532 175.800 0.235 0.000 1.094 31 F CA -2.234 55.894 58.000 0.213 0.000 0.923 31 F CB 2.157 41.300 39.000 0.240 0.000 1.230 31 F HN 0.273 nan 8.300 nan 0.000 0.450 32 P HA 0.098 nan 4.420 nan 0.000 0.267 32 P C 0.735 178.166 177.300 0.218 0.000 1.209 32 P CA 0.031 63.134 63.100 0.005 0.000 0.763 32 P CB 1.002 32.625 31.700 -0.128 0.000 0.816 33 V N 4.110 124.154 119.914 0.217 0.000 2.332 33 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 33 V C 2.565 178.764 176.094 0.176 0.000 1.055 33 V CA 2.020 64.438 62.300 0.197 0.000 1.038 33 V CB -0.905 30.992 31.823 0.123 0.000 0.651 33 V HN 0.629 nan 8.190 nan 0.000 0.450 34 R N -0.419 120.150 120.500 0.114 0.000 2.081 34 R HA -0.179 4.160 4.340 -0.000 0.000 0.235 34 R C 2.259 178.697 176.300 0.230 0.000 1.131 34 R CA 1.757 57.900 56.100 0.072 0.000 0.960 34 R CB -0.313 29.928 30.300 -0.099 0.000 0.856 34 R HN 0.443 nan 8.270 nan 0.000 0.436 35 L N 0.580 121.984 121.223 0.302 0.000 2.093 35 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 35 L C 2.216 179.366 176.870 0.468 0.000 1.085 35 L CA 1.964 57.047 54.840 0.406 0.000 0.755 35 L CB -0.647 41.565 42.059 0.254 0.000 0.904 35 L HN 0.230 nan 8.230 nan 0.000 0.435 36 A N -1.682 121.451 122.820 0.522 0.000 1.883 36 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 36 A C 2.459 180.197 177.584 0.256 0.000 1.186 36 A CA 2.434 54.683 52.037 0.353 0.000 0.624 36 A CB -1.336 17.825 19.000 0.268 0.000 0.822 36 A HN 0.484 nan 8.150 nan 0.000 0.444 37 T N -1.370 113.354 114.554 0.282 0.000 2.904 37 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 37 T C 1.864 176.731 174.700 0.278 0.000 1.059 37 T CA 1.795 64.106 62.100 0.352 0.000 1.137 37 T CB -0.239 68.863 68.868 0.390 0.000 0.879 37 T HN 0.572 nan 8.240 nan 0.000 0.467 38 E N 0.818 121.190 120.200 0.287 0.000 2.051 38 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 38 E C 1.996 178.694 176.600 0.164 0.000 0.991 38 E CA 1.431 58.002 56.400 0.285 0.000 0.799 38 E CB -0.532 29.421 29.700 0.422 0.000 0.748 38 E HN 0.648 nan 8.360 nan 0.000 0.449 39 I N -0.101 120.573 120.570 0.173 0.000 2.179 39 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 39 I C 2.145 178.284 176.117 0.037 0.000 1.088 39 I CA 1.040 62.401 61.300 0.102 0.000 1.357 39 I CB -0.362 37.709 38.000 0.118 0.000 1.051 39 I HN 0.149 nan 8.210 nan 0.000 0.409 40 F N 1.803 121.694 119.950 -0.098 0.000 2.134 40 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 40 F C 2.595 178.233 175.800 -0.270 0.000 1.097 40 F CA 1.766 59.647 58.000 -0.198 0.000 1.264 40 F CB -0.415 38.414 39.000 -0.284 0.000 1.001 40 F HN 0.061 nan 8.300 nan 0.000 0.479 41 Q N -0.256 119.326 119.800 -0.364 0.000 2.167 41 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 41 Q C 2.316 177.901 176.000 -0.692 0.000 0.970 41 Q CA 1.413 56.848 55.803 -0.613 0.000 0.855 41 Q CB -0.217 28.170 28.738 -0.586 0.000 0.911 41 Q HN 0.449 nan 8.270 nan 0.000 0.438 42 R N 0.278 120.516 120.500 -0.437 0.000 2.096 42 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 42 R C 2.281 178.471 176.300 -0.183 0.000 1.127 42 R CA 1.176 57.160 56.100 -0.193 0.000 0.968 42 R CB -0.322 29.968 30.300 -0.017 0.000 0.861 42 R HN 0.193 nan 8.270 nan 0.000 0.440 43 A N 1.236 123.916 122.820 -0.233 0.000 1.873 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 43 A C 2.163 179.587 177.584 -0.268 0.000 1.186 43 A CA 1.067 52.976 52.037 -0.214 0.000 0.616 43 A CB -0.557 18.320 19.000 -0.205 0.000 0.823 43 A HN 0.176 nan 8.150 nan 0.000 0.442 44 L N -0.711 120.243 121.223 -0.448 0.000 2.079 44 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 44 L C 2.962 179.707 176.870 -0.208 0.000 1.081 44 L CA 1.070 55.681 54.840 -0.382 0.000 0.752 44 L CB -0.518 41.233 42.059 -0.512 0.000 0.896 44 L HN 0.461 nan 8.230 nan 0.000 0.433 45 A N -0.551 122.161 122.820 -0.180 0.000 2.121 45 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 45 A C 2.130 179.687 177.584 -0.045 0.000 1.154 45 A CA 0.935 52.930 52.037 -0.070 0.000 0.679 45 A CB -0.256 18.748 19.000 0.007 0.000 0.795 45 A HN 0.297 nan 8.150 nan 0.000 0.458 46 R N -0.727 119.737 120.500 -0.061 0.000 2.334 46 R HA 0.293 4.633 4.340 -0.000 0.000 0.216 46 R C -0.238 176.050 176.300 -0.019 0.000 0.905 46 R CA -0.100 55.981 56.100 -0.033 0.000 1.064 46 R CB -0.226 30.055 30.300 -0.032 0.000 1.046 46 R HN 0.416 nan 8.270 nan 0.000 0.508 47 L N 1.567 122.772 121.223 -0.031 0.000 2.418 47 L HA 0.167 4.506 4.340 -0.000 0.000 0.265 47 L C -0.955 175.904 176.870 -0.018 0.000 1.143 47 L CA -1.665 53.175 54.840 0.001 0.000 0.809 47 L CB 0.461 42.515 42.059 -0.009 0.000 1.124 47 L HN -0.183 nan 8.230 nan 0.000 0.456 48 P HA -0.070 nan 4.420 nan 0.000 0.215 48 P C 0.361 177.627 177.300 -0.056 0.000 1.153 48 P CA 0.723 63.793 63.100 -0.051 0.000 0.853 48 P CB 0.205 31.850 31.700 -0.093 0.000 0.788 49 G N -0.693 108.065 108.800 -0.070 0.000 2.798 49 G HA2 0.445 4.405 3.960 -0.000 0.000 0.286 49 G HA3 0.445 4.405 3.960 -0.000 0.000 0.286 49 G C -1.290 173.582 174.900 -0.047 0.000 1.389 49 G CA -0.375 44.691 45.100 -0.056 0.000 0.894 49 G HN 0.039 nan 8.290 nan 0.000 0.488 50 D N -0.921 119.459 120.400 -0.033 0.000 2.593 50 D HA 0.295 4.935 4.640 -0.000 0.000 0.241 50 D C 1.091 177.384 176.300 -0.012 0.000 1.257 50 D CA -0.116 53.869 54.000 -0.025 0.000 0.828 50 D CB 0.232 41.022 40.800 -0.017 0.000 1.049 50 D HN 0.595 nan 8.370 nan 0.000 0.490 51 G N 0.817 109.608 108.800 -0.016 0.000 2.716 51 G HA2 0.352 4.312 3.960 -0.000 0.000 0.251 51 G HA3 0.352 4.312 3.960 -0.000 0.000 0.251 51 G C -2.185 172.722 174.900 0.012 0.000 1.224 51 G CA -1.023 44.075 45.100 -0.004 0.000 0.891 51 G HN 0.070 nan 8.290 nan 0.000 0.561 52 P HA 0.179 nan 4.420 nan 0.000 0.264 52 P C -0.331 176.999 177.300 0.050 0.000 1.193 52 P CA -0.221 62.902 63.100 0.039 0.000 0.763 52 P CB 0.862 32.580 31.700 0.031 0.000 0.810 53 V N 3.929 123.889 119.914 0.078 0.000 2.532 53 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 53 V C 0.476 176.630 176.094 0.100 0.000 1.041 53 V CA -0.140 62.219 62.300 0.097 0.000 0.926 53 V CB 1.753 33.652 31.823 0.127 0.000 0.992 53 V HN 0.490 nan 8.190 nan 0.000 0.457 54 T N 6.062 120.670 114.554 0.091 0.000 2.744 54 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 54 T C -0.557 174.211 174.700 0.113 0.000 0.957 54 T CA -0.098 62.047 62.100 0.075 0.000 1.002 54 T CB 0.781 69.673 68.868 0.040 0.000 0.919 54 T HN 0.389 nan 8.240 nan 0.000 0.468 55 L N 4.602 125.896 121.223 0.120 0.000 2.322 55 L HA 0.784 5.124 4.340 -0.000 0.000 0.281 55 L C -1.638 175.348 176.870 0.194 0.000 1.014 55 L CA -0.646 54.289 54.840 0.158 0.000 0.815 55 L CB 1.175 43.307 42.059 0.122 0.000 1.247 55 L HN 0.721 nan 8.230 nan 0.000 0.421 56 W N 5.415 126.706 121.300 -0.015 0.000 2.656 56 W HA 0.448 5.108 4.660 0.000 0.000 0.327 56 W C -1.327 175.165 176.519 -0.045 0.000 1.041 56 W CA -0.973 56.352 57.345 -0.033 0.000 1.229 56 W CB 1.447 30.886 29.460 -0.035 0.000 1.397 56 W HN 0.601 nan 8.180 nan 0.000 0.479 57 D N 7.875 128.360 120.400 0.143 0.000 2.461 57 D HA 0.317 4.956 4.640 -0.000 0.000 0.240 57 D C -1.717 174.468 176.300 -0.192 0.000 1.094 57 D CA -2.191 51.741 54.000 -0.114 0.000 0.868 57 D CB 2.264 43.031 40.800 -0.055 0.000 1.062 57 D HN 0.154 nan 8.370 nan 0.000 0.530 58 P HA 0.127 nan 4.420 nan 0.000 0.249 58 P C 0.036 177.210 177.300 -0.209 0.000 1.229 58 P CA -0.002 62.809 63.100 -0.483 0.000 0.788 58 P CB 0.047 31.127 31.700 -1.033 0.000 1.072 59 C N 0.540 119.740 119.300 -0.166 0.000 3.401 59 C HA 0.193 4.653 4.460 -0.000 0.000 0.204 59 C C 2.087 177.054 174.990 -0.039 0.000 1.522 59 C CA -0.657 58.321 59.018 -0.066 0.000 1.409 59 C CB -1.745 25.963 27.740 -0.053 0.000 1.967 59 C HN 0.408 nan 8.230 nan 0.000 0.496 60 C N -0.126 119.154 119.300 -0.033 0.000 2.456 60 C HA 0.418 4.877 4.460 -0.000 0.000 0.279 60 C C 1.981 176.935 174.990 -0.060 0.000 1.427 60 C CA 0.658 59.653 59.018 -0.038 0.000 1.778 60 C CB -1.566 26.164 27.740 -0.016 0.000 1.842 60 C HN 1.071 nan 8.230 nan 0.000 0.531 61 G N 1.712 110.459 108.800 -0.088 0.000 2.622 61 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.307 61 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.307 61 G C 1.191 175.836 174.900 -0.425 0.000 1.226 61 G CA 2.115 47.053 45.100 -0.270 0.000 0.997 61 G HN 1.523 nan 8.290 nan 0.000 0.551 62 S N 0.823 116.252 115.700 -0.453 0.000 2.555 62 S HA 0.327 4.797 4.470 -0.000 0.000 0.230 62 S C 2.463 177.024 174.600 -0.065 0.000 0.978 62 S CA 1.467 59.504 58.200 -0.271 0.000 0.934 62 S CB -0.170 62.969 63.200 -0.101 0.000 0.766 62 S HN 2.840 nan 8.310 nan 0.000 0.533 63 G N 0.336 109.115 108.800 -0.034 0.000 2.184 63 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.264 63 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.264 63 G C 0.336 175.265 174.900 0.048 0.000 0.975 63 G CA 0.525 45.626 45.100 0.002 0.000 0.642 63 G HN 0.663 nan 8.290 nan 0.000 0.536 64 Y N 0.549 120.846 120.300 -0.004 0.000 2.145 64 Y HA 0.053 4.603 4.550 -0.001 0.000 0.286 64 Y C 2.581 178.489 175.900 0.014 0.000 1.145 64 Y CA 2.435 60.550 58.100 0.026 0.000 1.148 64 Y CB -0.341 38.154 38.460 0.058 0.000 0.981 64 Y HN 0.357 nan 8.280 nan 0.000 0.507 65 L N 0.118 121.343 121.223 0.003 0.000 1.989 65 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 65 L C 2.252 178.999 176.870 -0.205 0.000 1.071 65 L CA 1.929 56.693 54.840 -0.127 0.000 0.749 65 L CB -1.339 40.642 42.059 -0.130 0.000 0.890 65 L HN 0.431 nan 8.230 nan 0.000 0.431 66 L N -1.079 120.057 121.223 -0.146 0.000 2.083 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 66 L C 2.260 179.037 176.870 -0.155 0.000 1.083 66 L CA 2.308 57.066 54.840 -0.137 0.000 0.752 66 L CB -0.919 41.096 42.059 -0.073 0.000 0.899 66 L HN 0.354 nan 8.230 nan 0.000 0.433 67 T N -1.515 112.942 114.554 -0.162 0.000 2.812 67 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 67 T C 1.987 176.559 174.700 -0.213 0.000 1.042 67 T CA 1.337 63.345 62.100 -0.153 0.000 1.140 67 T CB -0.260 68.542 68.868 -0.109 0.000 0.870 67 T HN 0.158 nan 8.240 nan 0.000 0.445 68 V N 1.780 121.490 119.914 -0.340 0.000 2.282 68 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 68 V C 2.475 178.450 176.094 -0.198 0.000 1.057 68 V CA 1.677 63.788 62.300 -0.314 0.000 1.032 68 V CB -0.654 30.925 31.823 -0.407 0.000 0.645 68 V HN 0.444 nan 8.190 nan 0.000 0.447 69 L N 0.006 121.102 121.223 -0.211 0.000 2.056 69 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 69 L C 2.664 179.404 176.870 -0.217 0.000 1.078 69 L CA 1.622 56.321 54.840 -0.236 0.000 0.749 69 L CB -1.186 40.623 42.059 -0.417 0.000 0.901 69 L HN 0.472 nan 8.230 nan 0.000 0.433 70 G N 0.246 108.936 108.800 -0.183 0.000 2.440 70 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 70 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 70 G C 1.615 176.460 174.900 -0.092 0.000 1.154 70 G CA 0.709 45.735 45.100 -0.123 0.000 0.767 70 G HN 0.217 nan 8.290 nan 0.000 0.552 71 L N -0.689 120.473 121.223 -0.102 0.000 2.049 71 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 71 L C 2.643 179.448 176.870 -0.109 0.000 1.074 71 L CA 0.300 55.088 54.840 -0.088 0.000 0.749 71 L CB -0.467 41.541 42.059 -0.085 0.000 0.907 71 L HN 0.187 nan 8.230 nan 0.000 0.439 72 L N -0.836 120.297 121.223 -0.150 0.000 2.083 72 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 72 L C 1.893 178.533 176.870 -0.384 0.000 1.083 72 L CA 1.879 56.567 54.840 -0.253 0.000 0.752 72 L CB -0.540 41.359 42.059 -0.267 0.000 0.899 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 H N -1.558 117.458 119.070 -0.090 0.000 2.469 73 H HA 0.182 4.738 4.556 -0.000 0.000 0.286 73 H C 1.500 176.817 175.328 -0.018 0.000 1.106 73 H CA -0.081 55.947 56.048 -0.034 0.000 1.055 73 H CB 0.368 30.085 29.762 -0.076 0.000 1.618 73 H HN 0.168 nan 8.280 nan 0.000 0.559 74 R N 2.381 122.893 120.500 0.020 0.000 2.119 74 R HA -0.199 4.140 4.340 -0.000 0.000 0.246 74 R C 2.276 178.605 176.300 0.048 0.000 1.146 74 R CA 1.992 58.103 56.100 0.018 0.000 0.962 74 R CB -0.176 30.119 30.300 -0.009 0.000 0.863 74 R HN 0.433 nan 8.270 nan 0.000 0.442 75 R N -1.041 119.492 120.500 0.056 0.000 2.152 75 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 75 R C 1.347 177.700 176.300 0.088 0.000 1.117 75 R CA 1.796 57.932 56.100 0.061 0.000 0.981 75 R CB -0.332 30.000 30.300 0.053 0.000 0.870 75 R HN 0.063 nan 8.270 nan 0.000 0.451 76 S N 0.250 116.036 115.700 0.144 0.000 2.575 76 S HA 0.280 4.750 4.470 -0.000 0.000 0.215 76 S C 0.116 174.810 174.600 0.157 0.000 0.966 76 S CA -0.175 58.124 58.200 0.165 0.000 0.911 76 S CB 0.130 63.487 63.200 0.262 0.000 0.780 76 S HN 0.151 nan 8.310 nan 0.000 0.514 77 L N 1.047 122.342 121.223 0.120 0.000 2.346 77 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 77 L C 1.179 178.082 176.870 0.056 0.000 1.006 77 L CA -0.599 54.298 54.840 0.096 0.000 0.817 77 L CB 1.870 43.968 42.059 0.066 0.000 1.272 77 L HN -0.030 nan 8.230 nan 0.000 0.421 78 R N 1.875 122.405 120.500 0.050 0.000 2.090 78 R HA 0.107 4.447 4.340 -0.000 0.000 0.219 78 R C -0.146 176.164 176.300 0.017 0.000 1.100 78 R CA 0.827 56.944 56.100 0.029 0.000 0.991 78 R CB 0.519 30.835 30.300 0.028 0.000 0.893 78 R HN 0.803 nan 8.270 nan 0.000 0.443 79 Q N -0.727 119.084 119.800 0.018 0.000 2.721 79 Q HA 0.371 4.711 4.340 -0.000 0.000 0.282 79 Q C -1.482 174.522 176.000 0.007 0.000 0.932 79 Q CA -1.060 54.745 55.803 0.002 0.000 0.816 79 Q CB 1.794 30.525 28.738 -0.011 0.000 1.506 79 Q HN 0.004 nan 8.270 nan 0.000 0.399 80 V N -1.164 118.748 119.914 -0.004 0.000 2.864 80 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 80 V C -0.743 175.351 176.094 -0.000 0.000 1.073 80 V CA -0.814 61.490 62.300 0.007 0.000 0.956 80 V CB 1.756 33.574 31.823 -0.007 0.000 1.023 80 V HN 0.832 nan 8.190 nan 0.000 0.435 81 I N 2.668 123.259 120.570 0.034 0.000 2.498 81 I HA 0.826 4.996 4.170 -0.000 0.000 0.290 81 I C 0.059 176.284 176.117 0.180 0.000 1.032 81 I CA -0.803 60.504 61.300 0.012 0.000 1.073 81 I CB 2.006 39.882 38.000 -0.208 0.000 1.251 81 I HN 0.976 nan 8.210 nan 0.000 0.426 82 A N 4.453 127.351 122.820 0.131 0.000 2.355 82 A HA 0.928 5.247 4.320 -0.000 0.000 0.317 82 A C -0.470 177.223 177.584 0.181 0.000 1.094 82 A CA -0.428 51.706 52.037 0.162 0.000 0.764 82 A CB 1.494 20.535 19.000 0.067 0.000 1.230 82 A HN 0.745 nan 8.150 nan 0.000 0.448 83 S N 1.096 116.927 115.700 0.220 0.000 2.570 83 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 83 S C -1.485 173.174 174.600 0.099 0.000 1.149 83 S CA -0.632 57.674 58.200 0.176 0.000 0.837 83 S CB 2.269 65.641 63.200 0.288 0.000 1.124 83 S HN 0.773 nan 8.310 nan 0.000 0.465 84 D N -0.748 119.698 120.400 0.077 0.000 2.671 84 D HA 0.295 4.935 4.640 -0.000 0.000 0.273 84 D C 0.864 177.206 176.300 0.071 0.000 1.264 84 D CA -0.087 53.948 54.000 0.058 0.000 0.788 84 D CB 1.947 42.765 40.800 0.031 0.000 1.324 84 D HN 0.785 nan 8.370 nan 0.000 0.424 85 V N -1.565 118.399 119.914 0.083 0.000 2.878 85 V HA 0.308 4.428 4.120 -0.000 0.000 0.250 85 V C 0.282 176.421 176.094 0.074 0.000 1.075 85 V CA 0.921 63.274 62.300 0.088 0.000 1.096 85 V CB -0.033 31.854 31.823 0.107 0.000 0.724 85 V HN 0.305 nan 8.190 nan 0.000 0.467 86 D N 1.275 121.720 120.400 0.075 0.000 2.252 86 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 86 D C -1.873 174.459 176.300 0.054 0.000 1.009 86 D CA -1.670 52.373 54.000 0.071 0.000 0.870 86 D CB 1.966 42.822 40.800 0.094 0.000 1.251 86 D HN 0.084 nan 8.370 nan 0.000 0.460 87 P HA -0.097 nan 4.420 nan 0.000 0.219 87 P C 1.005 178.322 177.300 0.029 0.000 1.150 87 P CA 0.783 63.902 63.100 0.031 0.000 0.814 87 P CB 0.389 32.106 31.700 0.029 0.000 0.787 88 A N 1.793 124.644 122.820 0.053 0.000 1.851 88 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 88 A C 0.135 177.737 177.584 0.031 0.000 1.195 88 A CA 2.341 54.418 52.037 0.066 0.000 0.622 88 A CB -2.281 16.791 19.000 0.121 0.000 0.831 88 A HN 0.222 nan 8.150 nan 0.000 0.444 89 P HA -0.136 nan 4.420 nan 0.000 0.216 89 P C 1.488 178.686 177.300 -0.170 0.000 1.150 89 P CA 1.002 63.947 63.100 -0.257 0.000 0.837 89 P CB -0.252 31.219 31.700 -0.383 0.000 0.786 90 L N -0.336 120.840 121.223 -0.078 0.000 2.201 90 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 90 L C 2.574 179.415 176.870 -0.048 0.000 1.105 90 L CA 1.322 56.130 54.840 -0.055 0.000 0.775 90 L CB -0.890 41.157 42.059 -0.019 0.000 0.913 90 L HN 0.018 nan 8.230 nan 0.000 0.440 91 E N 0.108 120.284 120.200 -0.041 0.000 2.077 91 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 91 E C 2.122 178.683 176.600 -0.065 0.000 0.989 91 E CA 1.149 57.524 56.400 -0.041 0.000 0.800 91 E CB -0.133 29.551 29.700 -0.027 0.000 0.746 91 E HN 0.260 nan 8.360 nan 0.000 0.452 92 L N 0.750 121.927 121.223 -0.076 0.000 2.109 92 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 92 L C 2.210 179.038 176.870 -0.071 0.000 1.086 92 L CA 1.558 56.344 54.840 -0.088 0.000 0.760 92 L CB -0.455 41.561 42.059 -0.071 0.000 0.910 92 L HN 0.027 nan 8.230 nan 0.000 0.437 93 A N -0.516 122.258 122.820 -0.076 0.000 1.940 93 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 93 A C 2.434 180.004 177.584 -0.023 0.000 1.176 93 A CA 1.777 53.787 52.037 -0.045 0.000 0.631 93 A CB -1.046 17.919 19.000 -0.060 0.000 0.814 93 A HN 0.528 nan 8.150 nan 0.000 0.446 94 A N -0.257 122.542 122.820 -0.034 0.000 1.930 94 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 94 A C 2.098 179.667 177.584 -0.025 0.000 1.175 94 A CA 1.697 53.719 52.037 -0.025 0.000 0.627 94 A CB -0.393 18.590 19.000 -0.028 0.000 0.815 94 A HN 0.544 nan 8.150 nan 0.000 0.443 95 K N -0.245 120.116 120.400 -0.065 0.000 2.057 95 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 95 K C 1.722 178.357 176.600 0.058 0.000 1.049 95 K CA 1.353 57.578 56.287 -0.103 0.000 0.931 95 K CB -0.218 32.035 32.500 -0.411 0.000 0.714 95 K HN 0.391 nan 8.250 nan 0.000 0.440 96 N N 1.104 119.867 118.700 0.104 0.000 2.142 96 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 96 N C 1.839 177.396 175.510 0.078 0.000 1.023 96 N CA 0.981 54.134 53.050 0.172 0.000 0.852 96 N CB -0.160 38.414 38.487 0.145 0.000 0.998 96 N HN 0.131 nan 8.380 nan 0.000 0.424 97 L N 0.827 122.071 121.223 0.035 0.000 2.191 97 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 97 L C 2.295 179.175 176.870 0.017 0.000 1.103 97 L CA 0.616 55.464 54.840 0.013 0.000 0.769 97 L CB -0.467 41.593 42.059 0.002 0.000 0.908 97 L HN 0.101 nan 8.230 nan 0.000 0.438 98 A N 0.308 123.145 122.820 0.029 0.000 2.024 98 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 98 A C 2.107 179.713 177.584 0.037 0.000 1.164 98 A CA 1.249 53.304 52.037 0.030 0.000 0.643 98 A CB -0.611 18.410 19.000 0.036 0.000 0.806 98 A HN 0.439 nan 8.150 nan 0.000 0.451 99 L N -0.634 120.618 121.223 0.049 0.000 2.622 99 L HA 0.012 4.352 4.340 -0.000 0.000 0.233 99 L C 1.426 178.299 176.870 0.007 0.000 1.156 99 L CA 0.129 54.989 54.840 0.033 0.000 0.866 99 L CB -0.321 41.760 42.059 0.036 0.000 0.980 99 L HN 0.348 nan 8.230 nan 0.000 0.448 100 L N -0.686 120.538 121.223 0.001 0.000 2.627 100 L HA 0.066 4.406 4.340 -0.000 0.000 0.233 100 L C 1.016 177.882 176.870 -0.007 0.000 1.144 100 L CA -0.078 54.756 54.840 -0.011 0.000 0.892 100 L CB -0.264 41.785 42.059 -0.016 0.000 1.039 100 L HN 0.286 nan 8.230 nan 0.000 0.442 101 S N -2.625 113.075 115.700 -0.000 0.000 2.566 101 S HA 0.475 4.945 4.470 -0.000 0.000 0.298 101 S C -2.119 172.482 174.600 0.002 0.000 1.083 101 S CA -1.421 56.779 58.200 -0.000 0.000 0.978 101 S CB 2.100 65.300 63.200 0.002 0.000 1.073 101 S HN -0.244 nan 8.310 nan 0.000 0.491 102 P HA -0.079 nan 4.420 nan 0.000 0.216 102 P C 1.539 178.842 177.300 0.005 0.000 1.150 102 P CA 2.038 65.139 63.100 0.002 0.000 0.843 102 P CB -0.143 31.557 31.700 0.000 0.000 0.787 103 A N -0.299 122.525 122.820 0.006 0.000 1.933 103 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 103 A C 2.493 180.085 177.584 0.014 0.000 1.175 103 A CA 2.000 54.042 52.037 0.008 0.000 0.628 103 A CB -1.833 17.171 19.000 0.007 0.000 0.814 103 A HN 0.285 nan 8.150 nan 0.000 0.444 104 G N -0.319 108.491 108.800 0.017 0.000 2.408 104 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 104 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 104 G C 1.542 176.461 174.900 0.033 0.000 1.150 104 G CA 0.992 46.109 45.100 0.028 0.000 0.776 104 G HN 0.427 nan 8.290 nan 0.000 0.542 105 L N 0.313 121.548 121.223 0.021 0.000 2.093 105 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 105 L C 3.159 180.039 176.870 0.018 0.000 1.085 105 L CA 1.317 56.167 54.840 0.017 0.000 0.755 105 L CB -0.515 41.548 42.059 0.006 0.000 0.904 105 L HN 0.146 nan 8.230 nan 0.000 0.435 106 T N -0.223 114.340 114.554 0.015 0.000 2.746 106 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 106 T C 1.992 176.703 174.700 0.019 0.000 1.039 106 T CA 1.332 63.441 62.100 0.014 0.000 1.142 106 T CB -0.173 68.701 68.868 0.010 0.000 0.866 106 T HN 0.445 nan 8.240 nan 0.000 0.444 107 A N 1.617 124.451 122.820 0.024 0.000 1.902 107 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 107 A C 2.255 179.864 177.584 0.042 0.000 1.181 107 A CA 1.838 53.893 52.037 0.030 0.000 0.623 107 A CB -0.489 18.531 19.000 0.033 0.000 0.818 107 A HN 0.297 nan 8.150 nan 0.000 0.443 108 R N 0.321 120.851 120.500 0.051 0.000 2.075 108 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 108 R C 2.042 178.368 176.300 0.044 0.000 1.126 108 R CA 2.030 58.165 56.100 0.059 0.000 0.963 108 R CB -0.647 29.683 30.300 0.049 0.000 0.858 108 R HN 0.701 nan 8.270 nan 0.000 0.435 109 E N -0.421 119.799 120.200 0.032 0.000 2.085 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 109 E C 1.749 178.367 176.600 0.029 0.000 0.994 109 E CA 1.412 57.830 56.400 0.030 0.000 0.801 109 E CB -0.181 29.532 29.700 0.021 0.000 0.743 109 E HN 0.276 nan 8.360 nan 0.000 0.453 110 L N 1.657 122.894 121.223 0.023 0.000 2.046 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 110 L C 2.269 179.146 176.870 0.011 0.000 1.077 110 L CA 2.215 57.063 54.840 0.013 0.000 0.747 110 L CB -0.614 41.451 42.059 0.009 0.000 0.896 110 L HN 0.213 nan 8.230 nan 0.000 0.432 111 E N -0.921 119.294 120.200 0.025 0.000 2.058 111 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 111 E C 2.180 178.793 176.600 0.022 0.000 0.997 111 E CA 1.087 57.503 56.400 0.027 0.000 0.801 111 E CB -0.007 29.729 29.700 0.060 0.000 0.746 111 E HN 0.328 nan 8.360 nan 0.000 0.450 112 R N 0.419 120.952 120.500 0.056 0.000 2.081 112 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 112 R C 2.405 178.737 176.300 0.053 0.000 1.131 112 R CA 1.240 57.398 56.100 0.097 0.000 0.960 112 R CB -0.670 29.707 30.300 0.130 0.000 0.856 112 R HN 0.288 nan 8.270 nan 0.000 0.436 113 R N 0.625 121.143 120.500 0.029 0.000 2.096 113 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 113 R C 2.172 178.447 176.300 -0.041 0.000 1.127 113 R CA 1.357 57.462 56.100 0.008 0.000 0.968 113 R CB -0.168 30.136 30.300 0.007 0.000 0.861 113 R HN 0.414 nan 8.270 nan 0.000 0.440 114 E N 0.680 120.842 120.200 -0.063 0.000 2.077 114 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 114 E C 2.115 178.586 176.600 -0.215 0.000 0.989 114 E CA 1.065 57.397 56.400 -0.114 0.000 0.800 114 E CB 0.019 29.663 29.700 -0.094 0.000 0.746 114 E HN 0.392 nan 8.360 nan 0.000 0.452 115 Q N 0.249 119.899 119.800 -0.250 0.000 2.124 115 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 115 Q C 2.340 178.050 176.000 -0.483 0.000 0.977 115 Q CA 1.338 56.853 55.803 -0.480 0.000 0.850 115 Q CB -0.139 28.216 28.738 -0.638 0.000 0.901 115 Q HN 0.103 nan 8.270 nan 0.000 0.429 116 S N 0.553 116.130 115.700 -0.205 0.000 2.359 116 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 116 S C 1.779 176.351 174.600 -0.047 0.000 1.035 116 S CA 1.243 59.450 58.200 0.011 0.000 1.018 116 S CB -0.069 63.179 63.200 0.081 0.000 0.876 116 S HN 0.278 nan 8.310 nan 0.000 0.448 117 E N 0.850 120.987 120.200 -0.104 0.000 2.110 117 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 117 E C 2.256 178.755 176.600 -0.169 0.000 0.988 117 E CA 0.861 57.199 56.400 -0.104 0.000 0.804 117 E CB -0.396 29.245 29.700 -0.098 0.000 0.745 117 E HN 0.624 nan 8.360 nan 0.000 0.458 118 R N -0.581 119.719 120.500 -0.334 0.000 2.062 118 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 118 R C 1.805 177.843 176.300 -0.437 0.000 1.125 118 R CA 1.119 56.911 56.100 -0.513 0.000 0.966 118 R CB -0.018 29.732 30.300 -0.917 0.000 0.861 118 R HN 0.071 nan 8.270 nan 0.000 0.433 119 F N -1.083 118.822 119.950 -0.075 0.000 2.622 119 F HA 0.388 4.915 4.527 -0.000 0.000 0.288 119 F C 1.680 177.523 175.800 0.071 0.000 1.120 119 F CA 0.575 58.578 58.000 0.005 0.000 1.423 119 F CB 0.178 39.201 39.000 0.037 0.000 1.127 119 F HN 0.330 nan 8.300 nan 0.000 0.588 120 G N 0.772 109.710 108.800 0.230 0.000 2.184 120 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 120 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 120 G C 0.506 175.534 174.900 0.214 0.000 0.975 120 G CA 0.309 45.515 45.100 0.177 0.000 0.642 120 G HN 0.383 nan 8.290 nan 0.000 0.536 121 K N 1.040 121.644 120.400 0.340 0.000 2.368 121 K HA 0.418 4.737 4.320 -0.000 0.000 0.282 121 K C -0.795 175.894 176.600 0.148 0.000 1.035 121 K CA -1.350 55.062 56.287 0.208 0.000 0.973 121 K CB 1.058 33.645 32.500 0.145 0.000 0.957 121 K HN -0.044 nan 8.250 nan 0.000 0.474 122 P HA -0.209 nan 4.420 nan 0.000 0.216 122 P C 0.930 178.230 177.300 0.001 0.000 1.150 122 P CA 1.354 64.476 63.100 0.037 0.000 0.843 122 P CB 0.117 31.824 31.700 0.011 0.000 0.787 123 S N -2.168 113.474 115.700 -0.096 0.000 2.419 123 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 123 S C 1.831 176.346 174.600 -0.141 0.000 1.019 123 S CA 1.056 59.160 58.200 -0.161 0.000 0.982 123 S CB -1.691 61.344 63.200 -0.275 0.000 0.789 123 S HN 0.109 nan 8.310 nan 0.000 0.490 124 Y N 1.665 121.991 120.300 0.043 0.000 2.242 124 Y HA 0.182 4.732 4.550 -0.000 0.000 0.291 124 Y C 2.288 178.210 175.900 0.037 0.000 1.137 124 Y CA 0.514 58.645 58.100 0.053 0.000 1.181 124 Y CB -0.501 38.013 38.460 0.090 0.000 0.989 124 Y HN 0.224 nan 8.280 nan 0.000 0.527 125 L N -0.490 120.835 121.223 0.170 0.000 2.179 125 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 125 L C 2.122 179.026 176.870 0.058 0.000 1.096 125 L CA 1.050 55.949 54.840 0.099 0.000 0.779 125 L CB -0.386 41.720 42.059 0.079 0.000 0.922 125 L HN 0.257 nan 8.230 nan 0.000 0.443 126 E N 0.340 120.562 120.200 0.037 0.000 2.085 126 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 126 E C 2.269 178.880 176.600 0.018 0.000 0.994 126 E CA 1.294 57.703 56.400 0.014 0.000 0.801 126 E CB -0.108 29.588 29.700 -0.008 0.000 0.743 126 E HN 0.503 nan 8.360 nan 0.000 0.453 127 A N 1.270 124.108 122.820 0.029 0.000 1.929 127 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 127 A C 2.363 179.972 177.584 0.041 0.000 1.176 127 A CA 1.353 53.410 52.037 0.032 0.000 0.628 127 A CB -0.488 18.541 19.000 0.048 0.000 0.816 127 A HN 0.280 nan 8.150 nan 0.000 0.444 128 A N 0.636 123.492 122.820 0.061 0.000 1.902 128 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 128 A C 2.239 179.841 177.584 0.030 0.000 1.181 128 A CA 1.875 53.941 52.037 0.049 0.000 0.623 128 A CB -0.757 18.276 19.000 0.056 0.000 0.818 128 A HN 0.786 nan 8.150 nan 0.000 0.443 129 Q N -0.703 119.113 119.800 0.027 0.000 2.119 129 Q HA 0.000 4.340 4.340 -0.000 0.000 0.201 129 Q C 2.047 178.053 176.000 0.010 0.000 0.972 129 Q CA 1.561 57.374 55.803 0.016 0.000 0.847 129 Q CB -0.552 28.195 28.738 0.015 0.000 0.903 129 Q HN 0.481 nan 8.270 nan 0.000 0.433 130 A N 1.658 124.483 122.820 0.010 0.000 1.902 130 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 130 A C 2.436 180.020 177.584 0.001 0.000 1.181 130 A CA 1.725 53.764 52.037 0.003 0.000 0.623 130 A CB -0.934 18.068 19.000 0.003 0.000 0.818 130 A HN 0.576 nan 8.150 nan 0.000 0.443 131 A N -0.282 122.541 122.820 0.005 0.000 1.930 131 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 131 A C 2.245 179.831 177.584 0.003 0.000 1.175 131 A CA 1.655 53.693 52.037 0.002 0.000 0.627 131 A CB -0.496 18.509 19.000 0.008 0.000 0.815 131 A HN 0.582 nan 8.150 nan 0.000 0.443 132 R N -0.324 120.179 120.500 0.006 0.000 2.073 132 R HA -0.132 4.207 4.340 -0.000 0.000 0.234 132 R C 2.340 178.639 176.300 -0.000 0.000 1.134 132 R CA 1.633 57.736 56.100 0.004 0.000 0.952 132 R CB -0.299 30.005 30.300 0.006 0.000 0.850 132 R HN 0.505 nan 8.270 nan 0.000 0.433 133 R N 0.275 120.774 120.500 -0.002 0.000 2.081 133 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 133 R C 2.460 178.754 176.300 -0.010 0.000 1.131 133 R CA 1.531 57.628 56.100 -0.005 0.000 0.960 133 R CB -0.377 29.919 30.300 -0.006 0.000 0.856 133 R HN 0.288 nan 8.270 nan 0.000 0.436 134 L N 0.105 121.321 121.223 -0.012 0.000 2.046 134 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 134 L C 2.810 179.671 176.870 -0.015 0.000 1.077 134 L CA 1.308 56.137 54.840 -0.018 0.000 0.747 134 L CB -0.420 41.627 42.059 -0.020 0.000 0.896 134 L HN 0.187 nan 8.230 nan 0.000 0.432 135 R N 0.539 121.034 120.500 -0.009 0.000 2.081 135 R HA -0.196 4.143 4.340 -0.000 0.000 0.235 135 R C 2.113 178.409 176.300 -0.007 0.000 1.131 135 R CA 1.735 57.831 56.100 -0.006 0.000 0.960 135 R CB -0.085 30.214 30.300 -0.002 0.000 0.856 135 R HN 0.408 nan 8.270 nan 0.000 0.436 136 E N -0.215 119.982 120.200 -0.006 0.000 2.077 136 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 136 E C 2.252 178.847 176.600 -0.009 0.000 0.989 136 E CA 1.219 57.615 56.400 -0.006 0.000 0.800 136 E CB -0.031 29.667 29.700 -0.005 0.000 0.746 136 E HN 0.345 nan 8.360 nan 0.000 0.452 137 R N 0.315 120.807 120.500 -0.013 0.000 2.081 137 R HA -0.127 4.212 4.340 -0.000 0.000 0.235 137 R C 2.505 178.795 176.300 -0.017 0.000 1.131 137 R CA 0.865 56.955 56.100 -0.017 0.000 0.960 137 R CB -0.397 29.888 30.300 -0.025 0.000 0.856 137 R HN 0.128 nan 8.270 nan 0.000 0.436 138 L N 0.820 122.033 121.223 -0.017 0.000 2.017 138 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 138 L C 1.966 178.831 176.870 -0.009 0.000 1.073 138 L CA 1.976 56.807 54.840 -0.016 0.000 0.745 138 L CB -0.720 41.329 42.059 -0.016 0.000 0.894 138 L HN 0.065 nan 8.230 nan 0.000 0.432 139 T N -0.084 114.466 114.554 -0.007 0.000 2.684 139 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 139 T C 1.827 176.525 174.700 -0.003 0.000 1.036 139 T CA 1.496 63.594 62.100 -0.004 0.000 1.148 139 T CB -0.535 68.331 68.868 -0.003 0.000 0.863 139 T HN 0.536 nan 8.240 nan 0.000 0.436 140 A N 1.091 123.908 122.820 -0.004 0.000 2.014 140 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 140 A C 1.882 179.466 177.584 -0.001 0.000 1.163 140 A CA 0.973 53.009 52.037 -0.002 0.000 0.652 140 A CB -0.247 18.752 19.000 -0.003 0.000 0.808 140 A HN 0.550 nan 8.150 nan 0.000 0.449 141 E N -1.663 118.536 120.200 -0.003 0.000 2.463 141 E HA 0.321 4.670 4.350 -0.000 0.000 0.193 141 E C 0.899 177.502 176.600 0.005 0.000 1.041 141 E CA 0.312 56.713 56.400 0.001 0.000 0.879 141 E CB 0.297 29.994 29.700 -0.005 0.000 0.997 141 E HN 0.633 nan 8.360 nan 0.000 0.478 142 G N -0.101 108.701 108.800 0.003 0.000 2.935 142 G HA2 0.023 3.982 3.960 -0.000 0.000 0.213 142 G HA3 0.023 3.982 3.960 -0.000 0.000 0.213 142 G C 0.631 175.532 174.900 0.002 0.000 0.984 142 G CA -0.267 44.836 45.100 0.005 0.000 0.790 142 G HN 0.595 nan 8.290 nan 0.000 0.538 143 G N 0.217 109.017 108.800 -0.001 0.000 2.642 143 G HA2 0.323 4.283 3.960 -0.000 0.000 0.231 143 G HA3 0.323 4.283 3.960 -0.000 0.000 0.231 143 G C 0.668 175.566 174.900 -0.003 0.000 1.338 143 G CA 1.027 46.125 45.100 -0.002 0.000 0.883 143 G HN 2.055 nan 8.290 nan 0.000 0.570 144 A N -0.827 121.991 122.820 -0.003 0.000 2.565 144 A HA 0.465 4.785 4.320 -0.000 0.000 0.237 144 A C 0.413 177.994 177.584 -0.005 0.000 1.053 144 A CA 1.016 53.050 52.037 -0.005 0.000 0.755 144 A CB 0.545 19.543 19.000 -0.004 0.000 0.980 144 A HN 2.124 nan 8.150 nan 0.000 0.506 145 L N 5.328 126.546 121.223 -0.008 0.000 2.255 145 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 145 L C -2.263 174.601 176.870 -0.010 0.000 1.046 145 L CA -2.006 52.829 54.840 -0.008 0.000 0.816 145 L CB 0.804 42.854 42.059 -0.014 0.000 1.197 145 L HN 0.379 nan 8.230 nan 0.000 0.427 146 P HA 0.137 nan 4.420 nan 0.000 0.262 146 P C -1.099 176.192 177.300 -0.016 0.000 1.182 146 P CA -0.090 63.003 63.100 -0.012 0.000 0.761 146 P CB 0.228 31.920 31.700 -0.013 0.000 0.795 147 C N 1.404 120.693 119.300 -0.018 0.000 3.086 147 C HA 0.948 5.408 4.460 -0.000 0.000 0.311 147 C C -0.872 174.104 174.990 -0.022 0.000 1.260 147 C CA -0.991 58.016 59.018 -0.018 0.000 1.426 147 C CB 1.233 28.965 27.740 -0.013 0.000 1.826 147 C HN 0.672 nan 8.230 nan 0.000 0.474 148 A N 2.023 124.827 122.820 -0.026 0.000 2.515 148 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 148 A C -1.352 176.222 177.584 -0.016 0.000 1.059 148 A CA -0.472 51.547 52.037 -0.030 0.000 0.698 148 A CB 1.420 20.388 19.000 -0.054 0.000 1.289 148 A HN 1.827 nan 8.150 nan 0.000 0.404 149 I N 0.993 121.557 120.570 -0.009 0.000 2.607 149 I HA 0.707 4.877 4.170 -0.000 0.000 0.290 149 I C -0.889 175.232 176.117 0.007 0.000 1.129 149 I CA -0.465 60.839 61.300 0.008 0.000 1.042 149 I CB 1.449 39.453 38.000 0.007 0.000 1.242 149 I HN 0.833 nan 8.210 nan 0.000 0.421 150 R N 3.620 124.134 120.500 0.023 0.000 2.774 150 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 150 R C -1.128 175.199 176.300 0.044 0.000 1.000 150 R CA -0.948 55.166 56.100 0.023 0.000 0.906 150 R CB 2.408 32.715 30.300 0.013 0.000 1.227 150 R HN 0.493 nan 8.270 nan 0.000 0.468 151 T N 1.328 115.905 114.554 0.039 0.000 2.814 151 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 151 T C -0.517 174.222 174.700 0.064 0.000 0.956 151 T CA -0.100 62.031 62.100 0.050 0.000 1.123 151 T CB 1.019 69.911 68.868 0.040 0.000 0.902 151 T HN 0.629 nan 8.240 nan 0.000 0.528 152 A N 2.757 125.628 122.820 0.085 0.000 2.555 152 A HA 0.509 4.829 4.320 -0.000 0.000 0.297 152 A C -1.201 176.448 177.584 0.109 0.000 1.060 152 A CA -0.922 51.174 52.037 0.099 0.000 0.710 152 A CB 1.265 20.339 19.000 0.123 0.000 1.282 152 A HN 0.642 nan 8.150 nan 0.000 0.399 153 D N 2.220 122.687 120.400 0.111 0.000 2.336 153 D HA 0.191 4.830 4.640 -0.000 0.000 0.249 153 D C 1.095 177.473 176.300 0.130 0.000 1.213 153 D CA 0.355 54.439 54.000 0.140 0.000 0.870 153 D CB 1.579 42.467 40.800 0.145 0.000 1.076 153 D HN 0.373 nan 8.370 nan 0.000 0.483 154 V N 4.885 124.844 119.914 0.074 0.000 2.720 154 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 154 V C 1.479 177.467 176.094 -0.176 0.000 1.082 154 V CA 1.507 63.748 62.300 -0.099 0.000 1.101 154 V CB -0.633 31.015 31.823 -0.291 0.000 0.693 154 V HN 0.540 nan 8.190 nan 0.000 0.479 155 F N 0.034 119.986 119.950 0.002 0.000 2.748 155 F HA 0.167 4.693 4.527 -0.001 0.000 0.299 155 F C 0.967 176.777 175.800 0.016 0.000 1.154 155 F CA 0.638 58.640 58.000 0.003 0.000 1.446 155 F CB 0.028 39.030 39.000 0.003 0.000 1.112 155 F HN 0.207 nan 8.300 nan 0.000 0.584 156 D N 1.133 121.632 120.400 0.165 0.000 2.454 156 D HA 0.159 4.798 4.640 -0.000 0.000 0.225 156 D C -1.746 174.605 176.300 0.084 0.000 1.081 156 D CA -2.791 51.278 54.000 0.115 0.000 0.864 156 D CB 1.284 42.146 40.800 0.104 0.000 1.040 156 D HN -0.095 nan 8.370 nan 0.000 0.517 157 P HA -0.122 nan 4.420 nan 0.000 0.219 157 P C 1.091 178.426 177.300 0.058 0.000 1.146 157 P CA 0.543 63.678 63.100 0.060 0.000 0.808 157 P CB 0.448 32.176 31.700 0.046 0.000 0.779 158 R N -0.343 120.189 120.500 0.052 0.000 2.276 158 R HA 0.167 4.506 4.340 -0.000 0.000 0.203 158 R C 2.052 178.378 176.300 0.043 0.000 1.017 158 R CA 0.860 56.984 56.100 0.041 0.000 1.010 158 R CB -1.195 29.126 30.300 0.035 0.000 0.900 158 R HN 0.176 nan 8.270 nan 0.000 0.469 159 A N 0.553 123.409 122.820 0.059 0.000 2.123 159 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 159 A C 2.075 179.700 177.584 0.069 0.000 1.152 159 A CA 0.362 52.437 52.037 0.063 0.000 0.728 159 A CB -0.177 18.871 19.000 0.079 0.000 0.814 159 A HN 0.147 nan 8.150 nan 0.000 0.464 160 L N 0.079 121.351 121.223 0.083 0.000 2.131 160 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 160 L C 2.924 179.784 176.870 -0.016 0.000 1.087 160 L CA 1.320 56.221 54.840 0.101 0.000 0.767 160 L CB -0.566 41.614 42.059 0.201 0.000 0.917 160 L HN 0.554 nan 8.230 nan 0.000 0.441 161 S N 0.787 116.476 115.700 -0.018 0.000 2.383 161 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 161 S C 2.162 176.718 174.600 -0.074 0.000 1.030 161 S CA 0.984 59.151 58.200 -0.055 0.000 1.002 161 S CB -0.372 62.810 63.200 -0.030 0.000 0.829 161 S HN 0.343 nan 8.310 nan 0.000 0.467 162 A N 1.240 124.032 122.820 -0.046 0.000 1.969 162 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 162 A C 2.390 179.929 177.584 -0.076 0.000 1.169 162 A CA 1.405 53.413 52.037 -0.048 0.000 0.635 162 A CB -0.983 18.006 19.000 -0.019 0.000 0.810 162 A HN 0.474 nan 8.150 nan 0.000 0.445 163 V N 0.147 120.007 119.914 -0.090 0.000 2.343 163 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 163 V C 2.478 178.401 176.094 -0.286 0.000 1.051 163 V CA 1.926 64.138 62.300 -0.147 0.000 1.036 163 V CB -0.674 31.088 31.823 -0.102 0.000 0.654 163 V HN 0.575 nan 8.190 nan 0.000 0.451 164 L N -0.024 120.994 121.223 -0.343 0.000 2.240 164 L HA 0.172 4.511 4.340 -0.000 0.000 0.211 164 L C 1.642 178.377 176.870 -0.225 0.000 1.106 164 L CA 0.695 55.302 54.840 -0.389 0.000 0.793 164 L CB -0.666 41.150 42.059 -0.404 0.000 0.927 164 L HN 0.407 nan 8.230 nan 0.000 0.446 165 A N 0.647 123.373 122.820 -0.156 0.000 2.596 165 A HA -0.165 4.155 4.320 -0.000 0.000 0.300 165 A C 1.420 178.950 177.584 -0.091 0.000 1.495 165 A CA 0.902 52.877 52.037 -0.103 0.000 0.769 165 A CB -1.865 17.080 19.000 -0.090 0.000 1.047 165 A HN 0.932 nan 8.150 nan 0.000 0.436 166 G N -2.527 106.218 108.800 -0.093 0.000 2.217 166 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.246 166 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.246 166 G C 0.444 175.299 174.900 -0.075 0.000 0.990 166 G CA 0.665 45.722 45.100 -0.071 0.000 0.627 166 G HN 1.882 nan 8.290 nan 0.000 0.522 167 S N 0.385 116.021 115.700 -0.106 0.000 2.592 167 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 167 S C 0.474 175.010 174.600 -0.106 0.000 1.326 167 S CA 0.394 58.534 58.200 -0.100 0.000 1.024 167 S CB 1.707 64.831 63.200 -0.127 0.000 0.921 167 S HN 1.579 nan 8.310 nan 0.000 0.527 168 A N 3.833 126.618 122.820 -0.057 0.000 2.508 168 A HA 0.579 4.898 4.320 -0.000 0.000 0.336 168 A C -2.765 174.813 177.584 -0.010 0.000 1.360 168 A CA -1.780 50.236 52.037 -0.034 0.000 0.841 168 A CB -0.082 18.924 19.000 0.009 0.000 1.136 168 A HN 0.453 nan 8.150 nan 0.000 0.489 169 P HA 0.061 nan 4.420 nan 0.000 0.265 169 P C 0.015 177.336 177.300 0.034 0.000 1.193 169 P CA 0.159 63.291 63.100 0.053 0.000 0.765 169 P CB 0.880 32.680 31.700 0.166 0.000 0.823 170 D N 0.963 121.406 120.400 0.073 0.000 2.271 170 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 170 D C 0.217 176.538 176.300 0.035 0.000 0.967 170 D CA 1.030 55.072 54.000 0.069 0.000 0.867 170 D CB 0.465 41.376 40.800 0.186 0.000 0.960 170 D HN 0.125 nan 8.370 nan 0.000 0.509 171 V N 1.585 121.545 119.914 0.077 0.000 2.686 171 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 171 V C -0.196 175.959 176.094 0.101 0.000 1.065 171 V CA -0.837 61.504 62.300 0.068 0.000 0.894 171 V CB 2.876 34.755 31.823 0.092 0.000 1.004 171 V HN -0.250 nan 8.190 nan 0.000 0.424 172 V N 5.784 125.718 119.914 0.033 0.000 2.435 172 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 172 V C -0.427 175.631 176.094 -0.060 0.000 1.030 172 V CA -0.515 61.764 62.300 -0.036 0.000 0.881 172 V CB 1.748 33.474 31.823 -0.161 0.000 0.983 172 V HN 0.711 nan 8.190 nan 0.000 0.445 173 L N 4.404 125.580 121.223 -0.077 0.000 2.482 173 L HA 0.769 5.109 4.340 -0.000 0.000 0.269 173 L C -0.753 176.027 176.870 -0.149 0.000 0.967 173 L CA 0.270 55.059 54.840 -0.086 0.000 0.851 173 L CB 2.159 44.205 42.059 -0.021 0.000 1.242 173 L HN 0.759 nan 8.230 nan 0.000 0.404 174 T N 1.621 116.076 114.554 -0.164 0.000 2.923 174 T HA 0.299 4.649 4.350 -0.000 0.000 0.311 174 T C -1.803 172.816 174.700 -0.135 0.000 1.183 174 T CA -0.472 61.528 62.100 -0.168 0.000 1.020 174 T CB 1.748 70.502 68.868 -0.189 0.000 1.165 174 T HN 0.621 nan 8.240 nan 0.000 0.482 175 D N 3.109 123.444 120.400 -0.109 0.000 2.274 175 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 175 D C 0.117 176.448 176.300 0.052 0.000 1.104 175 D CA -0.351 53.650 54.000 0.001 0.000 0.840 175 D CB 0.528 41.368 40.800 0.067 0.000 1.100 175 D HN 0.460 nan 8.370 nan 0.000 0.477 176 L N 5.301 126.558 121.223 0.057 0.000 2.453 176 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 176 L C -1.637 175.309 176.870 0.126 0.000 1.182 176 L CA -1.470 53.401 54.840 0.051 0.000 0.858 176 L CB 0.327 42.394 42.059 0.014 0.000 1.120 176 L HN 0.342 nan 8.230 nan 0.000 0.474 177 P HA -0.003 nan 4.420 nan 0.000 0.271 177 P C -0.086 177.322 177.300 0.180 0.000 1.216 177 P CA -0.190 63.015 63.100 0.176 0.000 0.776 177 P CB 0.427 32.217 31.700 0.149 0.000 0.881 178 Y N 1.509 121.700 120.300 -0.183 0.000 2.421 178 Y HA -0.045 4.506 4.550 0.001 0.000 0.292 178 Y C 2.607 178.356 175.900 -0.253 0.000 1.136 178 Y CA 1.522 59.372 58.100 -0.418 0.000 1.255 178 Y CB -1.527 36.351 38.460 -0.971 0.000 0.991 178 Y HN 0.469 nan 8.280 nan 0.000 0.552 179 G N -0.496 108.349 108.800 0.076 0.000 2.534 179 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 179 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 179 G C 1.498 176.422 174.900 0.041 0.000 1.128 179 G CA 0.389 45.545 45.100 0.092 0.000 0.784 179 G HN 0.257 nan 8.290 nan 0.000 0.542 180 E N 0.482 120.698 120.200 0.027 0.000 2.435 180 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 180 E C 1.022 177.604 176.600 -0.030 0.000 1.029 180 E CA -0.012 56.392 56.400 0.006 0.000 0.865 180 E CB 0.170 29.913 29.700 0.072 0.000 0.833 180 E HN 0.428 nan 8.360 nan 0.000 0.510 181 R N 0.636 121.087 120.500 -0.081 0.000 2.643 181 R HA 0.099 4.439 4.340 -0.000 0.000 0.270 181 R C 1.410 177.662 176.300 -0.080 0.000 1.061 181 R CA 0.082 56.093 56.100 -0.148 0.000 1.107 181 R CB 0.337 30.452 30.300 -0.307 0.000 0.999 181 R HN -0.107 nan 8.270 nan 0.000 0.460 182 T N 1.656 116.168 114.554 -0.070 0.000 2.699 182 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 182 T C 0.607 175.414 174.700 0.179 0.000 1.036 182 T CA 1.564 63.703 62.100 0.065 0.000 1.147 182 T CB -0.309 68.647 68.868 0.145 0.000 0.862 182 T HN 0.663 nan 8.240 nan 0.000 0.446 183 H N -3.271 115.805 119.070 0.010 0.000 2.942 183 H HA 0.130 4.686 4.556 -0.001 0.000 0.316 183 H C 0.376 175.749 175.328 0.076 0.000 1.323 183 H CA -1.225 54.864 56.048 0.067 0.000 1.144 183 H CB 0.057 29.859 29.762 0.067 0.000 1.866 183 H HN 0.047 nan 8.280 nan 0.000 0.545 184 W N 1.064 122.384 121.300 0.033 0.000 2.374 184 W HA -0.120 4.539 4.660 -0.000 0.000 0.288 184 W C 0.692 177.130 176.519 -0.136 0.000 1.218 184 W CA 2.016 59.342 57.345 -0.032 0.000 1.245 184 W CB 0.304 29.794 29.460 0.050 0.000 1.126 184 W HN 0.650 nan 8.180 nan 0.000 0.545 185 E N -0.424 119.827 120.200 0.085 0.000 2.158 185 E HA 0.025 4.374 4.350 -0.000 0.000 0.191 185 E C 1.797 178.223 176.600 -0.290 0.000 0.982 185 E CA 1.073 57.482 56.400 0.015 0.000 0.823 185 E CB -1.142 28.703 29.700 0.243 0.000 0.766 185 E HN 0.196 nan 8.360 nan 0.000 0.468 186 G N 0.724 109.074 108.800 -0.750 0.000 2.928 186 G HA2 0.304 4.263 3.960 -0.000 0.000 0.163 186 G HA3 0.304 4.263 3.960 -0.000 0.000 0.163 186 G C -0.102 174.527 174.900 -0.450 0.000 1.573 186 G CA 0.062 44.758 45.100 -0.672 0.000 1.084 186 G HN 0.215 nan 8.290 nan 0.000 0.569 187 Q N -1.951 117.641 119.800 -0.346 0.000 2.511 187 Q HA 0.542 4.882 4.340 -0.000 0.000 0.289 187 Q C -1.527 174.377 176.000 -0.160 0.000 1.021 187 Q CA -0.888 54.776 55.803 -0.230 0.000 0.785 187 Q CB 1.886 30.535 28.738 -0.147 0.000 1.472 187 Q HN 0.316 nan 8.270 nan 0.000 0.411 188 V N 3.203 123.049 119.914 -0.113 0.000 2.529 188 V HA 0.208 4.328 4.120 -0.000 0.000 0.292 188 V C -1.782 174.295 176.094 -0.030 0.000 1.028 188 V CA -0.716 61.552 62.300 -0.053 0.000 1.074 188 V CB 0.055 31.871 31.823 -0.011 0.000 0.958 188 V HN 0.726 nan 8.190 nan 0.000 0.481 189 P HA 0.187 nan 4.420 nan 0.000 0.277 189 P C 1.072 178.378 177.300 0.010 0.000 1.276 189 P CA -0.111 62.988 63.100 -0.002 0.000 0.788 189 P CB 0.787 32.489 31.700 0.004 0.000 1.114 190 G N -0.193 108.613 108.800 0.010 0.000 2.421 190 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 190 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 190 G C 1.451 176.366 174.900 0.026 0.000 1.171 190 G CA 0.670 45.778 45.100 0.013 0.000 0.775 190 G HN 0.537 nan 8.290 nan 0.000 0.543 191 Q N 0.419 120.234 119.800 0.026 0.000 2.050 191 Q HA -0.070 4.269 4.340 -0.000 0.000 0.202 191 Q C 0.192 176.234 176.000 0.071 0.000 0.980 191 Q CA 1.682 57.507 55.803 0.036 0.000 0.840 191 Q CB -0.641 28.110 28.738 0.022 0.000 0.898 191 Q HN 0.390 nan 8.270 nan 0.000 0.424 192 P HA -0.159 nan 4.420 nan 0.000 0.215 192 P C 1.419 178.870 177.300 0.252 0.000 1.157 192 P CA 1.136 64.343 63.100 0.179 0.000 0.868 192 P CB -0.016 31.740 31.700 0.094 0.000 0.788 193 V N 0.243 120.228 119.914 0.119 0.000 2.295 193 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 193 V C 2.501 178.613 176.094 0.030 0.000 1.049 193 V CA 2.278 64.612 62.300 0.056 0.000 1.024 193 V CB -1.764 30.070 31.823 0.017 0.000 0.648 193 V HN 0.105 nan 8.190 nan 0.000 0.447 194 A N 0.524 123.368 122.820 0.040 0.000 1.908 194 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 194 A C 2.417 180.021 177.584 0.033 0.000 1.181 194 A CA 2.170 54.221 52.037 0.025 0.000 0.627 194 A CB -1.282 17.735 19.000 0.027 0.000 0.818 194 A HN 0.549 nan 8.150 nan 0.000 0.445 195 G N -0.446 108.411 108.800 0.094 0.000 2.408 195 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.217 195 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.217 195 G C 1.464 176.373 174.900 0.016 0.000 1.150 195 G CA 1.141 46.317 45.100 0.127 0.000 0.776 195 G HN 0.510 nan 8.290 nan 0.000 0.542 196 L N 0.668 121.828 121.223 -0.105 0.000 2.017 196 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 196 L C 2.678 179.387 176.870 -0.268 0.000 1.073 196 L CA 1.482 56.043 54.840 -0.465 0.000 0.745 196 L CB -0.657 41.092 42.059 -0.517 0.000 0.894 196 L HN 0.214 nan 8.230 nan 0.000 0.432 197 L N -0.825 120.307 121.223 -0.153 0.000 2.046 197 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 197 L C 2.803 179.622 176.870 -0.085 0.000 1.077 197 L CA 1.357 56.127 54.840 -0.116 0.000 0.747 197 L CB -0.574 41.440 42.059 -0.075 0.000 0.896 197 L HN 0.260 nan 8.230 nan 0.000 0.432 198 R N -0.775 119.692 120.500 -0.055 0.000 2.075 198 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 198 R C 2.623 178.904 176.300 -0.031 0.000 1.126 198 R CA 1.471 57.553 56.100 -0.029 0.000 0.963 198 R CB -0.420 29.878 30.300 -0.003 0.000 0.858 198 R HN 0.241 nan 8.270 nan 0.000 0.435 199 S N 0.991 116.659 115.700 -0.053 0.000 2.348 199 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 199 S C 1.990 176.567 174.600 -0.038 0.000 1.033 199 S CA 1.043 59.217 58.200 -0.044 0.000 1.010 199 S CB -0.151 62.998 63.200 -0.085 0.000 0.891 199 S HN 0.193 nan 8.310 nan 0.000 0.442 200 L N 1.043 122.206 121.223 -0.099 0.000 2.012 200 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 200 L C 2.917 179.788 176.870 0.002 0.000 1.073 200 L CA 1.386 56.180 54.840 -0.076 0.000 0.748 200 L CB -0.696 41.241 42.059 -0.203 0.000 0.891 200 L HN 0.421 nan 8.230 nan 0.000 0.431 201 A N -0.077 122.728 122.820 -0.026 0.000 2.019 201 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 201 A C 2.487 180.075 177.584 0.007 0.000 1.164 201 A CA 1.702 53.731 52.037 -0.012 0.000 0.644 201 A CB -0.615 18.371 19.000 -0.024 0.000 0.805 201 A HN 0.546 nan 8.150 nan 0.000 0.449 202 S N -0.385 115.324 115.700 0.014 0.000 2.442 202 S HA 0.133 4.603 4.470 -0.000 0.000 0.236 202 S C 1.679 176.299 174.600 0.033 0.000 1.007 202 S CA 1.197 59.409 58.200 0.021 0.000 0.965 202 S CB -0.303 62.911 63.200 0.023 0.000 0.773 202 S HN 0.893 nan 8.310 nan 0.000 0.504 203 A N 0.243 123.099 122.820 0.061 0.000 2.252 203 A HA 0.588 4.907 4.320 -0.000 0.000 0.213 203 A C 0.709 178.328 177.584 0.059 0.000 1.188 203 A CA -0.337 51.743 52.037 0.072 0.000 0.863 203 A CB -0.020 19.064 19.000 0.140 0.000 0.893 203 A HN 0.488 nan 8.150 nan 0.000 0.495 204 L N 1.161 122.417 121.223 0.055 0.000 2.352 204 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 204 L C -2.050 174.798 176.870 -0.036 0.000 1.034 204 L CA -2.353 52.500 54.840 0.021 0.000 0.806 204 L CB 1.128 43.199 42.059 0.020 0.000 1.244 204 L HN 0.076 nan 8.230 nan 0.000 0.447 205 P HA 0.060 nan 4.420 nan 0.000 0.272 205 P C 0.034 177.242 177.300 -0.153 0.000 1.230 205 P CA -0.319 62.721 63.100 -0.100 0.000 0.788 205 P CB 0.975 32.609 31.700 -0.110 0.000 0.949 206 A N 2.173 124.972 122.820 -0.035 0.000 1.940 206 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 206 A C 1.897 179.472 177.584 -0.015 0.000 1.176 206 A CA 2.135 54.167 52.037 -0.007 0.000 0.631 206 A CB -1.844 17.181 19.000 0.043 0.000 0.814 206 A HN 0.849 nan 8.150 nan 0.000 0.446 207 H N -1.442 117.629 119.070 0.002 0.000 2.547 207 H HA 0.591 5.147 4.556 -0.000 0.000 0.272 207 H C 0.887 176.213 175.328 -0.004 0.000 0.989 207 H CA 0.176 56.221 56.048 -0.004 0.000 1.214 207 H CB -0.545 29.213 29.762 -0.006 0.000 1.389 207 H HN 0.404 nan 8.280 nan 0.000 0.577 208 A N 1.405 123.958 122.820 -0.446 0.000 2.498 208 A HA 0.328 4.647 4.320 -0.000 0.000 0.239 208 A C -0.044 177.479 177.584 -0.101 0.000 1.068 208 A CA -0.291 51.571 52.037 -0.291 0.000 0.766 208 A CB 0.196 19.055 19.000 -0.234 0.000 1.003 208 A HN 0.271 nan 8.150 nan 0.000 0.497 209 V N 4.082 123.962 119.914 -0.055 0.000 2.370 209 V HA 0.287 4.407 4.120 -0.000 0.000 0.279 209 V C 0.014 176.079 176.094 -0.048 0.000 1.029 209 V CA -0.042 62.232 62.300 -0.043 0.000 0.870 209 V CB 0.953 32.751 31.823 -0.041 0.000 0.984 209 V HN 0.652 nan 8.190 nan 0.000 0.451 210 I N 4.562 125.098 120.570 -0.057 0.000 2.312 210 I HA 0.656 4.826 4.170 -0.000 0.000 0.290 210 I C 0.372 176.448 176.117 -0.068 0.000 1.008 210 I CA -0.217 61.038 61.300 -0.075 0.000 1.226 210 I CB 1.449 39.393 38.000 -0.093 0.000 1.371 210 I HN 0.662 nan 8.210 nan 0.000 0.468 211 A N 7.073 129.852 122.820 -0.069 0.000 2.304 211 A HA 0.786 5.106 4.320 -0.000 0.000 0.314 211 A C -0.515 177.026 177.584 -0.071 0.000 1.187 211 A CA -0.546 51.458 52.037 -0.055 0.000 0.810 211 A CB 1.200 20.177 19.000 -0.037 0.000 1.183 211 A HN 0.580 nan 8.150 nan 0.000 0.487 212 V N 0.167 120.047 119.914 -0.058 0.000 2.769 212 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 212 V C -0.288 175.795 176.094 -0.018 0.000 1.061 212 V CA -0.261 62.005 62.300 -0.057 0.000 0.931 212 V CB 1.455 33.237 31.823 -0.068 0.000 1.010 212 V HN 0.973 nan 8.190 nan 0.000 0.433 213 T N 1.797 116.353 114.554 0.003 0.000 2.906 213 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 213 T C -1.621 173.120 174.700 0.069 0.000 1.061 213 T CA -0.170 61.970 62.100 0.066 0.000 1.000 213 T CB 1.820 70.785 68.868 0.163 0.000 1.103 213 T HN 1.135 nan 8.240 nan 0.000 0.486 214 D N 0.755 121.189 120.400 0.056 0.000 2.599 214 D HA 0.332 4.972 4.640 -0.000 0.000 0.252 214 D C -1.119 175.164 176.300 -0.029 0.000 1.232 214 D CA -0.682 53.314 54.000 -0.006 0.000 0.819 214 D CB 2.102 42.874 40.800 -0.047 0.000 1.401 214 D HN 0.470 nan 8.370 nan 0.000 0.429 215 R N 1.117 121.551 120.500 -0.110 0.000 2.612 215 R HA 0.480 4.820 4.340 -0.000 0.000 0.273 215 R C -0.722 175.509 176.300 -0.116 0.000 1.376 215 R CA 0.242 56.268 56.100 -0.123 0.000 1.171 215 R CB -0.608 29.567 30.300 -0.207 0.000 1.151 215 R HN 0.382 nan 8.270 nan 0.000 0.560 216 S N 1.044 116.702 115.700 -0.070 0.000 2.636 216 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 216 S C 0.029 174.607 174.600 -0.037 0.000 1.159 216 S CA -1.076 57.089 58.200 -0.059 0.000 0.815 216 S CB 1.185 64.349 63.200 -0.061 0.000 1.130 216 S HN 0.344 nan 8.310 nan 0.000 0.471 217 R N 0.612 121.094 120.500 -0.030 0.000 2.173 217 R HA 0.439 4.779 4.340 -0.000 0.000 0.208 217 R C 0.207 176.495 176.300 -0.020 0.000 1.035 217 R CA 0.680 56.767 56.100 -0.023 0.000 1.004 217 R CB -0.874 29.415 30.300 -0.018 0.000 0.917 217 R HN 0.759 nan 8.270 nan 0.000 0.462 218 K N 0.250 120.638 120.400 -0.020 0.000 2.587 218 K HA 0.303 4.622 4.320 -0.000 0.000 0.256 218 K C -1.402 175.187 176.600 -0.018 0.000 0.974 218 K CA -0.274 56.003 56.287 -0.017 0.000 0.855 218 K CB 1.237 33.729 32.500 -0.014 0.000 1.292 218 K HN -0.133 nan 8.250 nan 0.000 0.444 219 I N 6.150 126.709 120.570 -0.017 0.000 2.352 219 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 219 I C -1.784 174.324 176.117 -0.015 0.000 1.036 219 I CA -1.978 59.311 61.300 -0.018 0.000 1.336 219 I CB 1.000 38.989 38.000 -0.019 0.000 1.407 219 I HN 0.413 nan 8.210 nan 0.000 0.497 220 P HA 0.024 nan 4.420 nan 0.000 0.276 220 P C 0.373 177.668 177.300 -0.008 0.000 1.253 220 P CA 0.040 63.135 63.100 -0.009 0.000 0.766 220 P CB 1.251 32.948 31.700 -0.005 0.000 0.845 221 V N 0.032 119.940 119.914 -0.009 0.000 3.485 221 V HA 0.413 4.532 4.120 -0.000 0.000 0.280 221 V C 0.887 176.977 176.094 -0.007 0.000 1.495 221 V CA 0.244 62.538 62.300 -0.010 0.000 1.018 221 V CB -0.597 31.216 31.823 -0.016 0.000 0.818 221 V HN 0.473 nan 8.190 nan 0.000 0.436 222 A N 3.129 125.946 122.820 -0.006 0.000 2.587 222 A HA 0.396 4.716 4.320 -0.000 0.000 0.233 222 A C -0.336 177.247 177.584 -0.001 0.000 1.049 222 A CA 0.398 52.433 52.037 -0.004 0.000 0.754 222 A CB -0.440 18.558 19.000 -0.003 0.000 0.977 222 A HN 0.563 nan 8.150 nan 0.000 0.509 223 P HA 0.113 nan 4.420 nan 0.000 0.255 223 P C -0.128 177.170 177.300 -0.004 0.000 1.248 223 P CA -0.020 63.079 63.100 -0.002 0.000 0.807 223 P CB -0.222 31.478 31.700 -0.000 0.000 1.150 224 V N 1.264 121.175 119.914 -0.006 0.000 2.673 224 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 224 V C 0.894 176.983 176.094 -0.009 0.000 1.046 224 V CA -0.073 62.222 62.300 -0.008 0.000 1.126 224 V CB -0.022 31.793 31.823 -0.013 0.000 0.934 224 V HN 0.021 nan 8.190 nan 0.000 0.487 225 K N 3.866 124.261 120.400 -0.008 0.000 2.276 225 K HA 0.548 4.868 4.320 -0.000 0.000 0.283 225 K C 0.010 176.604 176.600 -0.010 0.000 1.044 225 K CA 0.023 56.305 56.287 -0.008 0.000 0.944 225 K CB 0.937 33.434 32.500 -0.006 0.000 1.012 225 K HN 0.867 nan 8.250 nan 0.000 0.472 226 A N 5.370 128.184 122.820 -0.010 0.000 2.409 226 A HA 0.228 4.547 4.320 -0.000 0.000 0.267 226 A C 0.887 178.465 177.584 -0.010 0.000 1.127 226 A CA -0.342 51.688 52.037 -0.012 0.000 0.795 226 A CB -0.057 18.937 19.000 -0.011 0.000 1.061 226 A HN 0.950 nan 8.150 nan 0.000 0.502 227 L N 0.840 122.056 121.223 -0.011 0.000 2.046 227 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 227 L C 1.148 178.014 176.870 -0.007 0.000 1.077 227 L CA 1.401 56.236 54.840 -0.009 0.000 0.747 227 L CB -0.121 41.931 42.059 -0.012 0.000 0.896 227 L HN 0.861 nan 8.230 nan 0.000 0.432 228 E N -1.316 118.879 120.200 -0.008 0.000 2.388 228 E HA 0.420 4.769 4.350 -0.000 0.000 0.282 228 E C -1.214 175.383 176.600 -0.006 0.000 1.026 228 E CA -0.653 55.744 56.400 -0.004 0.000 0.820 228 E CB 1.733 31.433 29.700 -0.000 0.000 1.226 228 E HN -0.002 nan 8.360 nan 0.000 0.432 229 R N 1.494 121.991 120.500 -0.005 0.000 2.795 229 R HA 0.641 4.981 4.340 -0.000 0.000 0.275 229 R C -1.237 175.058 176.300 -0.008 0.000 0.981 229 R CA -0.900 55.196 56.100 -0.007 0.000 0.917 229 R CB 1.503 31.797 30.300 -0.010 0.000 1.202 229 R HN 0.395 nan 8.270 nan 0.000 0.469 230 L N -1.704 119.514 121.223 -0.009 0.000 2.415 230 L HA 0.680 5.020 4.340 -0.000 0.000 0.256 230 L C -1.421 175.432 176.870 -0.027 0.000 1.010 230 L CA -0.843 53.983 54.840 -0.023 0.000 0.826 230 L CB 1.953 43.996 42.059 -0.027 0.000 1.405 230 L HN 0.440 nan 8.230 nan 0.000 0.410 231 K N 3.111 123.482 120.400 -0.048 0.000 2.545 231 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 231 K C -1.571 174.981 176.600 -0.080 0.000 0.948 231 K CA -0.514 55.744 56.287 -0.048 0.000 0.827 231 K CB 2.046 34.523 32.500 -0.039 0.000 1.128 231 K HN 0.497 nan 8.250 nan 0.000 0.429 232 I N 2.583 123.108 120.570 -0.075 0.000 2.478 232 I HA 0.311 4.480 4.170 -0.000 0.000 0.287 232 I C 0.969 177.057 176.117 -0.048 0.000 1.042 232 I CA -0.049 61.192 61.300 -0.098 0.000 1.067 232 I CB 0.824 38.731 38.000 -0.155 0.000 1.233 232 I HN 0.928 nan 8.210 nan 0.000 0.431 233 G N 5.846 114.626 108.800 -0.033 0.000 2.611 233 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.301 233 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.301 233 G C 0.596 175.481 174.900 -0.026 0.000 1.233 233 G CA 0.678 45.766 45.100 -0.020 0.000 0.993 233 G HN 0.523 nan 8.290 nan 0.000 0.553 234 T N 1.969 116.505 114.554 -0.029 0.000 3.129 234 T HA 0.320 4.670 4.350 -0.000 0.000 0.251 234 T C 1.134 175.812 174.700 -0.037 0.000 1.117 234 T CA 0.910 62.991 62.100 -0.031 0.000 1.034 234 T CB 0.023 68.873 68.868 -0.030 0.000 0.968 234 T HN 0.521 nan 8.240 nan 0.000 0.526 235 R N 1.616 122.096 120.500 -0.034 0.000 2.664 235 R HA 0.600 4.940 4.340 -0.000 0.000 0.286 235 R C -0.272 176.025 176.300 -0.004 0.000 0.967 235 R CA -0.395 55.695 56.100 -0.017 0.000 0.933 235 R CB 1.596 31.888 30.300 -0.013 0.000 1.146 235 R HN 0.288 nan 8.270 nan 0.000 0.468 236 S N 0.450 116.154 115.700 0.008 0.000 2.638 236 S HA 0.885 5.355 4.470 -0.000 0.000 0.302 236 S C -0.939 173.682 174.600 0.035 0.000 1.096 236 S CA -0.848 57.358 58.200 0.009 0.000 0.953 236 S CB 2.329 65.524 63.200 -0.008 0.000 1.107 236 S HN 0.684 nan 8.310 nan 0.000 0.503 237 A N 0.336 123.172 122.820 0.028 0.000 2.515 237 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 237 A C -0.826 176.762 177.584 0.007 0.000 1.094 237 A CA -0.822 51.233 52.037 0.030 0.000 0.718 237 A CB 1.617 20.650 19.000 0.054 0.000 1.307 237 A HN 1.552 nan 8.150 nan 0.000 0.408 241 R N 1.776 122.260 120.500 -0.025 0.000 2.349 241 R HA 0.811 5.151 4.340 -0.000 0.000 0.299 241 R C 1.297 177.579 176.300 -0.029 0.000 1.027 241 R CA 0.324 56.410 56.100 -0.024 0.000 0.958 241 R CB 1.759 32.053 30.300 -0.009 0.000 1.047 241 R HN 1.410 nan 8.270 nan 0.000 0.468 242 A N 4.138 126.934 122.820 -0.041 0.000 1.883 242 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 242 A C 2.091 179.660 177.584 -0.024 0.000 1.186 242 A CA 2.029 54.042 52.037 -0.041 0.000 0.624 242 A CB -1.035 17.930 19.000 -0.058 0.000 0.822 242 A HN 0.908 nan 8.150 nan 0.000 0.444 243 A N -0.114 122.696 122.820 -0.016 0.000 1.940 243 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 243 A C 1.746 179.327 177.584 -0.005 0.000 1.176 243 A CA 1.991 54.025 52.037 -0.004 0.000 0.631 243 A CB -0.600 18.404 19.000 0.007 0.000 0.814 243 A HN 0.500 nan 8.150 nan 0.000 0.446 244 D N -0.358 120.037 120.400 -0.007 0.000 2.144 244 D HA -0.074 4.565 4.640 -0.000 0.000 0.200 244 D C 2.068 178.363 176.300 -0.010 0.000 0.978 244 D CA 1.276 55.272 54.000 -0.007 0.000 0.833 244 D CB -0.429 40.366 40.800 -0.008 0.000 0.961 244 D HN 0.236 nan 8.370 nan 0.000 0.470 245 V N 1.279 121.184 119.914 -0.015 0.000 2.343 245 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 245 V C 2.647 178.735 176.094 -0.010 0.000 1.051 245 V CA 1.139 63.429 62.300 -0.016 0.000 1.036 245 V CB -0.463 31.345 31.823 -0.026 0.000 0.654 245 V HN 0.216 nan 8.190 nan 0.000 0.451 246 L N -0.442 120.776 121.223 -0.008 0.000 2.083 246 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 246 L C 2.662 179.531 176.870 -0.001 0.000 1.083 246 L CA 1.247 56.085 54.840 -0.003 0.000 0.752 246 L CB -0.599 41.459 42.059 -0.001 0.000 0.899 246 L HN 0.337 nan 8.230 nan 0.000 0.433 247 E N 0.213 120.412 120.200 -0.001 0.000 2.268 247 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 247 E C 2.173 178.773 176.600 0.000 0.000 0.995 247 E CA 1.034 57.434 56.400 0.000 0.000 0.836 247 E CB 0.009 29.709 29.700 0.000 0.000 0.763 247 E HN 0.428 nan 8.360 nan 0.000 0.491 248 A N 0.782 123.602 122.820 -0.001 0.000 2.119 248 A HA 0.202 4.521 4.320 -0.000 0.000 0.217 248 A C 1.330 178.914 177.584 0.002 0.000 1.153 248 A CA 1.283 53.320 52.037 -0.001 0.000 0.692 248 A CB -0.414 18.584 19.000 -0.002 0.000 0.799 248 A HN 0.296 nan 8.150 nan 0.000 0.458 249 G N -0.611 108.191 108.800 0.002 0.000 2.681 249 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 249 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 249 G C -1.975 172.928 174.900 0.006 0.000 1.353 249 G CA -0.323 44.780 45.100 0.004 0.000 0.872 249 G HN 0.563 nan 8.290 nan 0.000 0.557 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.107 63.100 0.011 0.000 0.800 250 P CB 0.000 31.707 31.700 0.011 0.000 0.726