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 2b4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHPYFSLAGR IALVTGGSRG IGQMIAQGLL EAGARVFICA RDAEACADTA DATA SEQUENCE TRLSAYGDCQ AIPADLSSEA GARRLAQALG ELSARLDILV NNAGTSXXXX DATA SEQUENCE XXXXPVSGWE KVMQLNVTSV FSCIQQLLPL LRRSASAENP ARVINIGSVA DATA SEQUENCE GISAMGEQAY AYGPSKAALH QLSRMLAKEL VGEHINVNVI APGRFPSRMT DATA SEQUENCE RHIANDPQAL EADSASIPMG RWGRPEEMAA LAISLAGTAG AYMTGNVIPI DATA SEQUENCE DGGFHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.369 55.300 0.114 0.000 0.988 1 M CB 0.000 32.684 32.600 0.141 0.000 1.302 2 H N 4.151 123.273 119.070 0.086 0.000 3.064 2 H HA 0.074 4.630 4.556 -0.000 0.000 0.329 2 H C -2.029 173.289 175.328 -0.018 0.000 1.020 2 H CA 0.444 56.507 56.048 0.023 0.000 1.402 2 H CB 0.962 30.767 29.762 0.072 0.000 1.379 2 H HN 0.363 nan 8.280 nan 0.000 0.594 3 P HA -0.191 nan 4.420 nan 0.000 0.218 3 P C 0.898 178.161 177.300 -0.061 0.000 1.146 3 P CA 1.231 64.183 63.100 -0.246 0.000 0.813 3 P CB -0.062 31.400 31.700 -0.396 0.000 0.778 4 Y N -2.092 118.196 120.300 -0.020 0.000 2.274 4 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 4 Y C 1.771 177.284 175.900 -0.646 0.000 1.145 4 Y CA 0.739 58.573 58.100 -0.444 0.000 1.203 4 Y CB -1.223 36.715 38.460 -0.871 0.000 0.984 4 Y HN 0.024 nan 8.280 nan 0.000 0.533 5 F N -2.195 117.920 119.950 0.275 0.000 2.706 5 F HA 0.261 4.788 4.527 -0.000 0.000 0.313 5 F C 1.106 176.967 175.800 0.101 0.000 1.096 5 F CA -0.628 57.467 58.000 0.158 0.000 1.219 5 F CB -0.197 38.886 39.000 0.139 0.000 1.051 5 F HN -0.348 nan 8.300 nan 0.000 0.568 6 S N 1.415 117.229 115.700 0.190 0.000 2.533 6 S HA 0.303 4.772 4.470 -0.000 0.000 0.282 6 S C 0.483 175.132 174.600 0.081 0.000 1.304 6 S CA -0.185 58.083 58.200 0.114 0.000 1.063 6 S CB 0.382 63.613 63.200 0.052 0.000 0.881 6 S HN 0.343 nan 8.310 nan 0.000 0.493 7 L N 3.973 125.238 121.223 0.071 0.000 3.066 7 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 7 L C 0.917 177.809 176.870 0.036 0.000 1.232 7 L CA -0.516 54.356 54.840 0.053 0.000 1.031 7 L CB -0.238 41.855 42.059 0.057 0.000 1.379 7 L HN 0.739 nan 8.230 nan 0.000 0.563 8 A N 0.163 123.001 122.820 0.029 0.000 2.546 8 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 8 A C 1.482 179.074 177.584 0.014 0.000 1.063 8 A CA 0.954 53.002 52.037 0.018 0.000 0.757 8 A CB -0.144 18.862 19.000 0.011 0.000 0.991 8 A HN 0.692 nan 8.150 nan 0.000 0.503 9 G N 1.839 110.647 108.800 0.013 0.000 2.179 9 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 9 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 9 G C 0.337 175.250 174.900 0.022 0.000 0.977 9 G CA 0.414 45.523 45.100 0.015 0.000 0.641 9 G HN 0.831 nan 8.290 nan 0.000 0.533 10 R N -0.178 120.338 120.500 0.027 0.000 2.428 10 R HA 0.696 5.036 4.340 -0.000 0.000 0.294 10 R C 0.136 176.464 176.300 0.047 0.000 1.000 10 R CA -0.797 55.324 56.100 0.036 0.000 0.960 10 R CB 1.056 31.377 30.300 0.036 0.000 1.076 10 R HN 0.293 nan 8.270 nan 0.000 0.475 11 I N 1.534 122.145 120.570 0.068 0.000 2.378 11 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 11 I C 0.006 176.195 176.117 0.120 0.000 0.992 11 I CA -0.532 60.837 61.300 0.114 0.000 1.154 11 I CB 1.873 39.971 38.000 0.163 0.000 1.315 11 I HN 0.544 nan 8.210 nan 0.000 0.448 12 A N 7.387 130.290 122.820 0.138 0.000 2.380 12 A HA 0.853 5.172 4.320 -0.000 0.000 0.315 12 A C -1.356 176.337 177.584 0.181 0.000 1.101 12 A CA -0.589 51.518 52.037 0.116 0.000 0.771 12 A CB 1.973 21.012 19.000 0.064 0.000 1.287 12 A HN 0.659 nan 8.150 nan 0.000 0.436 13 L N 2.461 123.760 121.223 0.127 0.000 2.410 13 L HA 0.675 5.015 4.340 -0.000 0.000 0.270 13 L C -1.696 175.215 176.870 0.068 0.000 0.983 13 L CA -0.564 54.353 54.840 0.129 0.000 0.822 13 L CB 1.878 43.990 42.059 0.089 0.000 1.285 13 L HN 0.469 nan 8.230 nan 0.000 0.409 14 V N 3.366 123.318 119.914 0.063 0.000 2.349 14 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 14 V C 0.517 176.628 176.094 0.028 0.000 1.014 14 V CA -0.541 61.777 62.300 0.030 0.000 0.826 14 V CB 1.775 33.607 31.823 0.016 0.000 1.009 14 V HN 0.887 nan 8.190 nan 0.000 0.431 15 T N 1.092 115.656 114.554 0.016 0.000 2.913 15 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 15 T C 1.141 175.845 174.700 0.006 0.000 1.029 15 T CA 0.463 62.570 62.100 0.012 0.000 1.104 15 T CB 1.341 70.213 68.868 0.006 0.000 0.964 15 T HN 1.878 nan 8.240 nan 0.000 0.532 16 G N 1.428 110.232 108.800 0.007 0.000 2.283 16 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.280 16 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.280 16 G C 0.775 175.674 174.900 -0.001 0.000 1.029 16 G CA 0.114 45.216 45.100 0.003 0.000 0.840 16 G HN 1.496 nan 8.290 nan 0.000 0.505 17 G N -0.358 108.446 108.800 0.005 0.000 3.181 17 G HA2 0.342 4.302 3.960 -0.000 0.000 0.219 17 G HA3 0.342 4.302 3.960 -0.000 0.000 0.219 17 G C 1.537 176.438 174.900 0.002 0.000 1.182 17 G CA 1.298 46.399 45.100 0.001 0.000 0.791 17 G HN 1.400 nan 8.290 nan 0.000 0.537 18 S N 0.017 115.721 115.700 0.006 0.000 2.501 18 S HA 0.232 4.702 4.470 -0.000 0.000 0.220 18 S C 0.997 175.600 174.600 0.006 0.000 0.997 18 S CA -0.225 57.981 58.200 0.010 0.000 0.919 18 S CB 0.189 63.397 63.200 0.014 0.000 0.778 18 S HN 0.635 nan 8.310 nan 0.000 0.523 19 R N -1.830 118.670 120.500 -0.000 0.000 2.728 19 R HA 0.619 4.959 4.340 -0.000 0.000 0.274 19 R C 0.664 176.958 176.300 -0.010 0.000 1.030 19 R CA -0.587 55.513 56.100 -0.000 0.000 0.876 19 R CB -0.132 30.172 30.300 0.007 0.000 1.259 19 R HN 0.387 nan 8.270 nan 0.000 0.468 20 G N 1.181 109.978 108.800 -0.005 0.000 2.596 20 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.295 20 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.295 20 G C 0.776 175.653 174.900 -0.039 0.000 1.240 20 G CA 0.511 45.604 45.100 -0.012 0.000 0.985 20 G HN 0.641 nan 8.290 nan 0.000 0.555 21 I N 1.736 122.263 120.570 -0.071 0.000 2.226 21 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 21 I C 3.121 179.174 176.117 -0.106 0.000 1.100 21 I CA 1.953 63.172 61.300 -0.134 0.000 1.374 21 I CB -0.763 37.117 38.000 -0.201 0.000 1.057 21 I HN 0.655 nan 8.210 nan 0.000 0.413 22 G N -0.187 108.571 108.800 -0.071 0.000 2.440 22 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 22 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 22 G C 1.562 176.435 174.900 -0.046 0.000 1.154 22 G CA 0.770 45.839 45.100 -0.051 0.000 0.767 22 G HN 0.437 nan 8.290 nan 0.000 0.552 23 Q N -0.453 119.322 119.800 -0.042 0.000 2.119 23 Q HA -0.024 4.315 4.340 -0.000 0.000 0.201 23 Q C 2.552 178.511 176.000 -0.068 0.000 0.972 23 Q CA 0.958 56.735 55.803 -0.043 0.000 0.847 23 Q CB -0.192 28.529 28.738 -0.029 0.000 0.903 23 Q HN 0.529 nan 8.270 nan 0.000 0.433 24 M N 0.007 119.564 119.600 -0.072 0.000 2.117 24 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 24 M C 2.083 178.328 176.300 -0.092 0.000 1.065 24 M CA 1.369 56.619 55.300 -0.084 0.000 1.114 24 M CB -0.173 32.379 32.600 -0.080 0.000 1.361 24 M HN 0.254 nan 8.290 nan 0.000 0.408 25 I N -0.103 120.415 120.570 -0.086 0.000 2.286 25 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 25 I C 2.735 178.818 176.117 -0.057 0.000 1.104 25 I CA 1.010 62.267 61.300 -0.072 0.000 1.397 25 I CB -0.527 37.431 38.000 -0.069 0.000 1.072 25 I HN 0.237 nan 8.210 nan 0.000 0.417 26 A N 0.132 122.920 122.820 -0.054 0.000 1.902 26 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 26 A C 2.317 179.863 177.584 -0.064 0.000 1.181 26 A CA 1.871 53.882 52.037 -0.042 0.000 0.623 26 A CB -0.753 18.230 19.000 -0.029 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 Q N -0.653 119.078 119.800 -0.114 0.000 2.084 27 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 27 Q C 2.097 178.005 176.000 -0.152 0.000 0.978 27 Q CA 1.707 57.386 55.803 -0.207 0.000 0.844 27 Q CB -0.542 27.975 28.738 -0.368 0.000 0.898 27 Q HN 0.596 nan 8.270 nan 0.000 0.426 28 G N 1.204 109.939 108.800 -0.108 0.000 2.459 28 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.217 28 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.217 28 G C 1.413 176.299 174.900 -0.022 0.000 1.183 28 G CA 1.008 46.071 45.100 -0.062 0.000 0.776 28 G HN 0.336 nan 8.290 nan 0.000 0.552 29 L N -0.109 121.104 121.223 -0.017 0.000 2.079 29 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 29 L C 2.946 179.823 176.870 0.012 0.000 1.081 29 L CA 0.522 55.366 54.840 0.007 0.000 0.752 29 L CB -0.505 41.557 42.059 0.005 0.000 0.896 29 L HN 0.189 nan 8.230 nan 0.000 0.433 30 L N -0.344 120.880 121.223 0.003 0.000 1.994 30 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 30 L C 2.581 179.481 176.870 0.050 0.000 1.071 30 L CA 1.432 56.286 54.840 0.025 0.000 0.745 30 L CB -0.544 41.541 42.059 0.043 0.000 0.892 30 L HN 0.256 nan 8.230 nan 0.000 0.431 31 E N -0.064 120.165 120.200 0.048 0.000 2.209 31 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 31 E C 2.100 178.734 176.600 0.057 0.000 0.993 31 E CA 1.063 57.502 56.400 0.065 0.000 0.819 31 E CB -0.142 29.583 29.700 0.042 0.000 0.745 31 E HN 0.525 nan 8.360 nan 0.000 0.477 32 A N -0.109 122.741 122.820 0.051 0.000 2.119 32 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 32 A C 1.828 179.449 177.584 0.061 0.000 1.152 32 A CA 1.117 53.196 52.037 0.070 0.000 0.708 32 A CB 0.062 19.111 19.000 0.081 0.000 0.805 32 A HN 0.366 nan 8.150 nan 0.000 0.460 33 G N -2.534 106.293 108.800 0.045 0.000 2.229 33 G HA2 0.200 4.160 3.960 -0.000 0.000 0.189 33 G HA3 0.200 4.160 3.960 -0.000 0.000 0.189 33 G C 0.422 175.335 174.900 0.021 0.000 1.000 33 G CA 0.075 45.195 45.100 0.033 0.000 0.663 33 G HN 1.410 nan 8.290 nan 0.000 0.493 34 A N 0.441 123.274 122.820 0.021 0.000 2.386 34 A HA 0.667 4.987 4.320 -0.000 0.000 0.248 34 A C 0.769 178.344 177.584 -0.015 0.000 1.082 34 A CA 0.438 52.482 52.037 0.012 0.000 0.789 34 A CB 0.287 19.299 19.000 0.021 0.000 1.025 34 A HN 0.697 nan 8.150 nan 0.000 0.490 35 R N 1.472 121.954 120.500 -0.030 0.000 2.298 35 R HA 0.447 4.787 4.340 -0.000 0.000 0.310 35 R C -1.527 174.696 176.300 -0.128 0.000 1.068 35 R CA -0.114 55.923 56.100 -0.105 0.000 0.957 35 R CB 0.355 30.590 30.300 -0.109 0.000 1.003 35 R HN 0.437 nan 8.270 nan 0.000 0.454 36 V N 6.636 126.429 119.914 -0.203 0.000 2.376 36 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 36 V C -0.591 175.362 176.094 -0.234 0.000 1.015 36 V CA -0.689 61.534 62.300 -0.129 0.000 0.834 36 V CB 1.003 32.796 31.823 -0.049 0.000 1.001 36 V HN 0.601 nan 8.190 nan 0.000 0.428 37 F N 5.559 125.514 119.950 0.008 0.000 2.384 37 F HA 0.674 5.201 4.527 -0.000 0.000 0.338 37 F C 0.459 176.261 175.800 0.003 0.000 1.103 37 F CA -0.462 57.542 58.000 0.006 0.000 1.157 37 F CB 1.108 40.110 39.000 0.003 0.000 1.167 37 F HN 0.446 nan 8.300 nan 0.000 0.529 38 I N 0.921 121.597 120.570 0.175 0.000 2.785 38 I HA 0.832 5.002 4.170 -0.000 0.000 0.302 38 I C -1.030 175.141 176.117 0.089 0.000 1.069 38 I CA -0.875 60.485 61.300 0.100 0.000 1.045 38 I CB 2.005 40.036 38.000 0.052 0.000 1.236 38 I HN 0.670 nan 8.210 nan 0.000 0.429 39 C N 3.159 122.494 119.300 0.058 0.000 2.994 39 C HA 1.046 5.506 4.460 -0.000 0.000 0.305 39 C C -0.206 174.800 174.990 0.027 0.000 1.251 39 C CA 0.009 59.051 59.018 0.042 0.000 1.478 39 C CB 0.755 28.515 27.740 0.033 0.000 1.922 39 C HN 1.436 nan 8.230 nan 0.000 0.472 40 A N 1.876 124.710 122.820 0.023 0.000 2.588 40 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 40 A C 0.595 178.189 177.584 0.016 0.000 1.136 40 A CA -0.584 51.464 52.037 0.017 0.000 0.681 40 A CB 0.865 19.875 19.000 0.017 0.000 1.282 40 A HN 1.064 nan 8.150 nan 0.000 0.421 41 R N -0.207 120.302 120.500 0.014 0.000 2.083 41 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 41 R C -0.119 176.190 176.300 0.014 0.000 1.137 41 R CA 1.851 57.959 56.100 0.014 0.000 0.951 41 R CB 0.055 30.363 30.300 0.013 0.000 0.851 41 R HN 0.729 nan 8.270 nan 0.000 0.434 42 D N -0.412 119.997 120.400 0.015 0.000 2.380 42 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 42 D C 0.338 176.649 176.300 0.017 0.000 1.154 42 D CA 0.125 54.134 54.000 0.015 0.000 0.859 42 D CB 1.623 42.432 40.800 0.015 0.000 1.045 42 D HN 0.307 nan 8.370 nan 0.000 0.495 43 A N 4.211 127.042 122.820 0.017 0.000 1.930 43 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 43 A C 1.917 179.513 177.584 0.021 0.000 1.175 43 A CA 1.138 53.187 52.037 0.020 0.000 0.627 43 A CB -0.266 18.745 19.000 0.019 0.000 0.815 43 A HN 0.705 nan 8.150 nan 0.000 0.443 44 E N -0.211 120.000 120.200 0.018 0.000 2.047 44 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 44 E C 2.218 178.830 176.600 0.019 0.000 0.987 44 E CA 0.926 57.337 56.400 0.018 0.000 0.799 44 E CB -0.219 29.491 29.700 0.016 0.000 0.752 44 E HN 0.530 nan 8.360 nan 0.000 0.449 45 A N 0.598 123.429 122.820 0.018 0.000 1.933 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 45 A C 2.448 180.044 177.584 0.021 0.000 1.175 45 A CA 1.423 53.472 52.037 0.019 0.000 0.628 45 A CB -1.099 17.911 19.000 0.018 0.000 0.814 45 A HN 0.555 nan 8.150 nan 0.000 0.444 46 C N -0.895 118.418 119.300 0.022 0.000 2.446 46 C HA 0.170 4.630 4.460 -0.000 0.000 0.277 46 C C 3.159 178.166 174.990 0.029 0.000 1.275 46 C CA 1.073 60.106 59.018 0.026 0.000 1.727 46 C CB -1.241 26.516 27.740 0.028 0.000 2.010 46 C HN 0.667 nan 8.230 nan 0.000 0.486 47 A N -0.184 122.654 122.820 0.028 0.000 1.969 47 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 47 A C 1.895 179.494 177.584 0.025 0.000 1.169 47 A CA 2.166 54.220 52.037 0.029 0.000 0.635 47 A CB -0.765 18.251 19.000 0.027 0.000 0.810 47 A HN 0.681 nan 8.150 nan 0.000 0.445 48 D N -0.683 119.731 120.400 0.023 0.000 2.117 48 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 48 D C 1.922 178.239 176.300 0.027 0.000 0.982 48 D CA 1.947 55.961 54.000 0.023 0.000 0.828 48 D CB -0.282 40.531 40.800 0.022 0.000 0.967 48 D HN 0.327 nan 8.370 nan 0.000 0.464 49 T N -0.062 114.509 114.554 0.027 0.000 2.652 49 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 49 T C 1.979 176.700 174.700 0.034 0.000 1.039 49 T CA 1.960 64.078 62.100 0.030 0.000 1.153 49 T CB -0.707 68.174 68.868 0.023 0.000 0.863 49 T HN 0.285 nan 8.240 nan 0.000 0.428 50 A N 1.331 124.169 122.820 0.029 0.000 1.908 50 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 50 A C 2.570 180.169 177.584 0.024 0.000 1.181 50 A CA 2.332 54.382 52.037 0.023 0.000 0.627 50 A CB -1.417 17.596 19.000 0.020 0.000 0.818 50 A HN 0.498 nan 8.150 nan 0.000 0.445 51 T N -0.358 114.211 114.554 0.024 0.000 2.652 51 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 51 T C 2.068 176.786 174.700 0.031 0.000 1.039 51 T CA 1.705 63.817 62.100 0.020 0.000 1.153 51 T CB -0.267 68.611 68.868 0.017 0.000 0.863 51 T HN 0.530 nan 8.240 nan 0.000 0.428 52 R N 0.461 120.989 120.500 0.047 0.000 2.081 52 R HA 0.061 4.401 4.340 -0.000 0.000 0.235 52 R C 2.404 178.788 176.300 0.141 0.000 1.131 52 R CA 1.013 57.158 56.100 0.074 0.000 0.960 52 R CB -0.475 29.871 30.300 0.078 0.000 0.856 52 R HN 0.371 nan 8.270 nan 0.000 0.436 53 L N 0.494 121.804 121.223 0.145 0.000 2.465 53 L HA -0.054 4.285 4.340 -0.000 0.000 0.224 53 L C 1.796 178.786 176.870 0.200 0.000 1.145 53 L CA 0.580 55.559 54.840 0.233 0.000 0.834 53 L CB -0.155 41.965 42.059 0.101 0.000 0.944 53 L HN 0.133 nan 8.230 nan 0.000 0.451 54 S N 0.424 116.172 115.700 0.080 0.000 2.500 54 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 54 S C 2.038 176.621 174.600 -0.029 0.000 0.989 54 S CA 0.896 59.108 58.200 0.020 0.000 0.951 54 S CB -0.108 63.088 63.200 -0.006 0.000 0.759 54 S HN 0.503 nan 8.310 nan 0.000 0.523 55 A N -0.252 122.515 122.820 -0.089 0.000 2.209 55 A HA 0.106 4.425 4.320 -0.000 0.000 0.212 55 A C 1.254 178.545 177.584 -0.489 0.000 1.158 55 A CA 0.654 52.500 52.037 -0.319 0.000 0.742 55 A CB -0.396 18.325 19.000 -0.465 0.000 0.790 55 A HN 0.606 nan 8.150 nan 0.000 0.472 56 Y N -1.732 118.559 120.300 -0.015 0.000 2.430 56 Y HA 0.453 5.003 4.550 -0.000 0.000 0.254 56 Y C 1.331 177.219 175.900 -0.019 0.000 1.088 56 Y CA 0.170 58.261 58.100 -0.014 0.000 1.267 56 Y CB 0.718 39.171 38.460 -0.011 0.000 1.204 56 Y HN 0.381 nan 8.280 nan 0.000 0.515 57 G N -0.642 108.212 108.800 0.091 0.000 2.323 57 G HA2 0.043 4.003 3.960 -0.000 0.000 0.291 57 G HA3 0.043 4.003 3.960 -0.000 0.000 0.291 57 G C -2.016 172.879 174.900 -0.009 0.000 1.278 57 G CA -0.967 44.151 45.100 0.031 0.000 0.860 57 G HN -0.187 nan 8.290 nan 0.000 0.504 58 D N 0.040 120.414 120.400 -0.044 0.000 2.383 58 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 58 D C -0.400 175.806 176.300 -0.155 0.000 1.263 58 D CA -0.010 53.934 54.000 -0.094 0.000 0.936 58 D CB 0.290 41.026 40.800 -0.107 0.000 1.053 58 D HN 0.551 nan 8.370 nan 0.000 0.507 59 C N 4.490 123.713 119.300 -0.127 0.000 2.408 59 C HA 0.594 5.054 4.460 -0.000 0.000 0.321 59 C C -0.890 174.014 174.990 -0.143 0.000 1.245 59 C CA -0.426 58.505 59.018 -0.144 0.000 1.523 59 C CB 0.502 28.212 27.740 -0.049 0.000 2.178 59 C HN 0.609 nan 8.230 nan 0.000 0.488 60 Q N 3.389 123.075 119.800 -0.191 0.000 2.347 60 Q HA 0.662 5.002 4.340 -0.000 0.000 0.271 60 Q C -0.766 175.289 176.000 0.091 0.000 1.064 60 Q CA -0.432 55.343 55.803 -0.046 0.000 0.800 60 Q CB 2.170 30.892 28.738 -0.027 0.000 1.304 60 Q HN 0.899 nan 8.270 nan 0.000 0.438 61 A N 2.892 125.769 122.820 0.096 0.000 2.327 61 A HA 0.706 5.025 4.320 -0.000 0.000 0.283 61 A C -0.577 177.083 177.584 0.127 0.000 1.127 61 A CA -0.343 51.756 52.037 0.103 0.000 0.810 61 A CB 0.356 19.393 19.000 0.061 0.000 1.066 61 A HN 0.702 nan 8.150 nan 0.000 0.492 62 I N 3.332 123.968 120.570 0.110 0.000 2.498 62 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 62 I C -2.210 173.931 176.117 0.039 0.000 1.032 62 I CA -2.249 59.093 61.300 0.070 0.000 1.073 62 I CB 2.526 40.551 38.000 0.041 0.000 1.251 62 I HN 0.484 nan 8.210 nan 0.000 0.426 63 P HA 0.289 nan 4.420 nan 0.000 0.271 63 P C -1.064 176.241 177.300 0.009 0.000 1.220 63 P CA -0.054 63.056 63.100 0.017 0.000 0.768 63 P CB 1.153 32.862 31.700 0.014 0.000 0.848 64 A N 2.441 125.267 122.820 0.010 0.000 2.540 64 A HA 0.455 4.775 4.320 -0.000 0.000 0.297 64 A C -1.480 176.109 177.584 0.008 0.000 1.056 64 A CA -0.546 51.494 52.037 0.005 0.000 0.700 64 A CB 1.281 20.282 19.000 0.003 0.000 1.280 64 A HN 0.454 nan 8.150 nan 0.000 0.398 65 D N 2.445 122.849 120.400 0.006 0.000 2.462 65 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 65 D C 0.228 176.533 176.300 0.009 0.000 1.117 65 D CA -0.383 53.622 54.000 0.009 0.000 0.900 65 D CB 0.718 41.524 40.800 0.010 0.000 1.039 65 D HN 0.182 nan 8.370 nan 0.000 0.516 66 L N 2.210 123.440 121.223 0.010 0.000 2.478 66 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 66 L C 1.664 178.544 176.870 0.018 0.000 1.140 66 L CA 0.800 55.647 54.840 0.011 0.000 0.842 66 L CB -0.672 41.392 42.059 0.010 0.000 0.953 66 L HN 0.450 nan 8.230 nan 0.000 0.452 67 S N -2.343 113.368 115.700 0.018 0.000 3.033 67 S HA 0.293 4.763 4.470 -0.000 0.000 0.258 67 S C 0.551 175.164 174.600 0.022 0.000 1.207 67 S CA -0.047 58.166 58.200 0.022 0.000 1.248 67 S CB -0.441 62.772 63.200 0.020 0.000 0.932 67 S HN 0.255 nan 8.310 nan 0.000 0.472 68 S N 0.414 116.128 115.700 0.023 0.000 2.597 68 S HA 0.212 4.682 4.470 -0.000 0.000 0.274 68 S C 0.404 175.020 174.600 0.026 0.000 1.132 68 S CA -0.535 57.679 58.200 0.024 0.000 0.835 68 S CB 0.790 64.001 63.200 0.018 0.000 1.092 68 S HN 0.494 nan 8.310 nan 0.000 0.457 69 E N 1.918 122.136 120.200 0.029 0.000 2.208 69 E HA 0.091 4.440 4.350 -0.000 0.000 0.193 69 E C 1.725 178.334 176.600 0.016 0.000 0.988 69 E CA 1.107 57.525 56.400 0.031 0.000 0.828 69 E CB -0.229 29.495 29.700 0.040 0.000 0.763 69 E HN 0.539 nan 8.360 nan 0.000 0.478 70 A N 1.762 124.590 122.820 0.013 0.000 1.930 70 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 70 A C 2.496 180.081 177.584 0.002 0.000 1.175 70 A CA 1.365 53.406 52.037 0.006 0.000 0.627 70 A CB -1.171 17.833 19.000 0.007 0.000 0.815 70 A HN 0.399 nan 8.150 nan 0.000 0.443 71 G N -0.459 108.344 108.800 0.005 0.000 2.422 71 G HA2 0.020 3.980 3.960 -0.000 0.000 0.218 71 G HA3 0.020 3.980 3.960 -0.000 0.000 0.218 71 G C 1.682 176.579 174.900 -0.005 0.000 1.146 71 G CA 1.338 46.439 45.100 0.002 0.000 0.769 71 G HN 0.753 nan 8.290 nan 0.000 0.547 72 A N 1.553 124.370 122.820 -0.005 0.000 1.929 72 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 72 A C 2.380 179.947 177.584 -0.027 0.000 1.176 72 A CA 1.782 53.808 52.037 -0.017 0.000 0.628 72 A CB -0.361 18.629 19.000 -0.017 0.000 0.816 72 A HN 0.517 nan 8.150 nan 0.000 0.444 73 R N -1.315 119.172 120.500 -0.021 0.000 2.092 73 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 73 R C 2.012 178.296 176.300 -0.027 0.000 1.119 73 R CA 1.052 57.137 56.100 -0.025 0.000 0.970 73 R CB -0.375 29.915 30.300 -0.017 0.000 0.864 73 R HN 0.200 nan 8.270 nan 0.000 0.440 74 R N 0.948 121.436 120.500 -0.020 0.000 2.081 74 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 74 R C 2.277 178.558 176.300 -0.031 0.000 1.131 74 R CA 1.130 57.218 56.100 -0.021 0.000 0.960 74 R CB -0.872 29.421 30.300 -0.013 0.000 0.856 74 R HN 0.290 nan 8.270 nan 0.000 0.436 75 L N 0.898 122.102 121.223 -0.032 0.000 2.017 75 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 75 L C 2.241 179.071 176.870 -0.065 0.000 1.073 75 L CA 2.166 56.980 54.840 -0.044 0.000 0.745 75 L CB -0.841 41.197 42.059 -0.035 0.000 0.894 75 L HN 0.152 nan 8.230 nan 0.000 0.432 76 A N -1.194 121.590 122.820 -0.060 0.000 1.908 76 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 76 A C 2.202 179.743 177.584 -0.072 0.000 1.181 76 A CA 1.880 53.875 52.037 -0.070 0.000 0.627 76 A CB -0.589 18.375 19.000 -0.060 0.000 0.818 76 A HN 0.684 nan 8.150 nan 0.000 0.445 77 Q N -0.832 118.934 119.800 -0.057 0.000 2.050 77 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 77 Q C 2.498 178.461 176.000 -0.063 0.000 0.980 77 Q CA 1.433 57.205 55.803 -0.051 0.000 0.840 77 Q CB -0.377 28.339 28.738 -0.036 0.000 0.898 77 Q HN 0.680 nan 8.270 nan 0.000 0.424 78 A N 1.065 123.845 122.820 -0.065 0.000 1.933 78 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 78 A C 2.010 179.515 177.584 -0.131 0.000 1.175 78 A CA 0.887 52.880 52.037 -0.074 0.000 0.628 78 A CB -0.656 18.311 19.000 -0.056 0.000 0.814 78 A HN 0.372 nan 8.150 nan 0.000 0.444 79 L N -0.633 120.484 121.223 -0.176 0.000 2.056 79 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 79 L C 2.487 179.210 176.870 -0.244 0.000 1.078 79 L CA 1.571 56.229 54.840 -0.303 0.000 0.749 79 L CB -0.757 41.131 42.059 -0.284 0.000 0.901 79 L HN 0.465 nan 8.230 nan 0.000 0.433 80 G N -0.774 107.937 108.800 -0.148 0.000 2.498 80 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 80 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 80 G C 1.276 176.128 174.900 -0.079 0.000 1.119 80 G CA 0.233 45.272 45.100 -0.102 0.000 0.766 80 G HN 0.430 nan 8.290 nan 0.000 0.552 81 E N -0.276 119.876 120.200 -0.080 0.000 2.371 81 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 81 E C 1.741 178.315 176.600 -0.043 0.000 1.012 81 E CA 0.286 56.657 56.400 -0.049 0.000 0.860 81 E CB 0.150 29.828 29.700 -0.037 0.000 0.811 81 E HN 0.343 nan 8.360 nan 0.000 0.502 82 L N -0.505 120.666 121.223 -0.087 0.000 2.556 82 L HA 0.223 4.563 4.340 -0.000 0.000 0.226 82 L C 0.512 177.373 176.870 -0.015 0.000 1.089 82 L CA 0.196 55.007 54.840 -0.048 0.000 0.864 82 L CB 0.617 42.595 42.059 -0.135 0.000 1.067 82 L HN -0.194 nan 8.230 nan 0.000 0.477 83 S N -2.342 113.313 115.700 -0.075 0.000 2.537 83 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 83 S C 0.379 174.957 174.600 -0.036 0.000 1.148 83 S CA -0.010 58.173 58.200 -0.028 0.000 0.868 83 S CB 1.519 64.688 63.200 -0.052 0.000 1.115 83 S HN 0.018 nan 8.310 nan 0.000 0.461 84 A N 2.835 125.651 122.820 -0.007 0.000 2.178 84 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 84 A C 0.702 178.278 177.584 -0.012 0.000 1.157 84 A CA 0.451 52.482 52.037 -0.011 0.000 0.780 84 A CB -0.177 18.823 19.000 0.000 0.000 0.828 84 A HN 0.782 nan 8.150 nan 0.000 0.476 85 R N -2.304 118.192 120.500 -0.006 0.000 2.734 85 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 85 R C -2.119 174.184 176.300 0.004 0.000 1.021 85 R CA -0.826 55.272 56.100 -0.002 0.000 0.893 85 R CB 0.716 31.022 30.300 0.010 0.000 1.244 85 R HN 0.129 nan 8.270 nan 0.000 0.464 86 L N 1.763 122.989 121.223 0.004 0.000 2.406 86 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 86 L C -0.663 176.221 176.870 0.024 0.000 0.980 86 L CA -0.194 54.656 54.840 0.016 0.000 0.831 86 L CB 2.104 44.158 42.059 -0.008 0.000 1.253 86 L HN 0.809 nan 8.230 nan 0.000 0.406 87 D N 4.426 124.850 120.400 0.040 0.000 2.259 87 D HA 0.227 4.867 4.640 -0.000 0.000 0.216 87 D C 0.134 176.454 176.300 0.034 0.000 0.961 87 D CA 1.392 55.413 54.000 0.035 0.000 0.878 87 D CB 0.759 41.583 40.800 0.039 0.000 1.009 87 D HN 0.373 nan 8.370 nan 0.000 0.490 88 I N 1.442 122.037 120.570 0.040 0.000 2.468 88 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 88 I C -1.225 174.912 176.117 0.033 0.000 1.039 88 I CA -0.872 60.449 61.300 0.035 0.000 1.074 88 I CB 2.662 40.685 38.000 0.038 0.000 1.228 88 I HN -0.208 nan 8.210 nan 0.000 0.436 89 L N 8.571 129.805 121.223 0.019 0.000 2.305 89 L HA 0.618 4.958 4.340 -0.000 0.000 0.284 89 L C -0.932 175.943 176.870 0.007 0.000 1.013 89 L CA -0.391 54.456 54.840 0.012 0.000 0.819 89 L CB 1.587 43.645 42.059 -0.002 0.000 1.227 89 L HN 0.317 nan 8.230 nan 0.000 0.417 90 V N 5.472 125.391 119.914 0.009 0.000 2.357 90 V HA 0.468 4.588 4.120 -0.000 0.000 0.284 90 V C -0.314 175.778 176.094 -0.003 0.000 1.018 90 V CA -0.705 61.594 62.300 -0.001 0.000 0.841 90 V CB 1.266 33.087 31.823 -0.005 0.000 0.991 90 V HN 0.720 nan 8.190 nan 0.000 0.437 91 N N 4.674 123.371 118.700 -0.006 0.000 2.527 91 N HA 0.213 4.953 4.740 -0.000 0.000 0.236 91 N C 0.616 176.120 175.510 -0.009 0.000 0.999 91 N CA -0.057 52.990 53.050 -0.005 0.000 0.935 91 N CB 1.288 39.774 38.487 -0.002 0.000 1.132 91 N HN 0.745 nan 8.380 nan 0.000 0.511 92 N N 1.575 120.268 118.700 -0.011 0.000 2.397 92 N HA -0.002 4.738 4.740 -0.000 0.000 0.190 92 N C 0.048 175.554 175.510 -0.008 0.000 1.099 92 N CA -0.143 52.897 53.050 -0.017 0.000 0.876 92 N CB 0.474 38.943 38.487 -0.029 0.000 1.143 92 N HN 0.393 nan 8.380 nan 0.000 0.468 93 A N 1.248 124.067 122.820 -0.002 0.000 2.519 93 A HA 0.368 4.687 4.320 -0.000 0.000 0.275 93 A C 0.517 178.105 177.584 0.007 0.000 1.082 93 A CA 0.888 52.928 52.037 0.004 0.000 0.841 93 A CB -0.914 18.090 19.000 0.007 0.000 0.984 93 A HN 0.442 nan 8.150 nan 0.000 0.531 94 G N 1.138 109.946 108.800 0.014 0.000 2.708 94 G HA2 0.804 4.764 3.960 -0.000 0.000 0.289 94 G HA3 0.804 4.764 3.960 -0.000 0.000 0.289 94 G C -0.562 174.365 174.900 0.044 0.000 1.416 94 G CA 0.158 45.274 45.100 0.027 0.000 0.829 94 G HN 1.297 nan 8.290 nan 0.000 0.480 95 T N -2.481 112.114 114.554 0.068 0.000 2.812 95 T HA 0.840 5.190 4.350 -0.000 0.000 0.294 95 T C -0.221 174.567 174.700 0.148 0.000 1.159 95 T CA -0.627 61.514 62.100 0.068 0.000 1.008 95 T CB 1.654 70.542 68.868 0.033 0.000 1.289 95 T HN 0.759 nan 8.240 nan 0.000 0.514 106 V N -0.712 119.261 119.914 0.098 0.000 3.380 106 V HA -0.055 4.065 4.120 -0.000 0.000 0.268 106 V C 1.355 177.532 176.094 0.138 0.000 1.168 106 V CA 1.831 64.138 62.300 0.011 0.000 1.156 106 V CB -0.252 31.316 31.823 -0.426 0.000 0.785 106 V HN 0.464 nan 8.190 nan 0.000 0.487 107 S N 1.702 117.474 115.700 0.121 0.000 2.442 107 S HA -0.022 4.447 4.470 -0.000 0.000 0.236 107 S C 1.831 176.524 174.600 0.155 0.000 1.007 107 S CA 1.487 59.751 58.200 0.106 0.000 0.965 107 S CB -0.476 62.767 63.200 0.070 0.000 0.773 107 S HN 0.838 nan 8.310 nan 0.000 0.504 108 G N -0.755 108.177 108.800 0.221 0.000 2.880 108 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.209 108 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.209 108 G C 0.728 175.756 174.900 0.213 0.000 1.157 108 G CA -0.280 44.929 45.100 0.181 0.000 0.779 108 G HN 0.451 nan 8.290 nan 0.000 0.539 109 W N 0.969 122.288 121.300 0.032 0.000 2.381 109 W HA 0.052 4.712 4.660 -0.000 0.000 0.301 109 W C 2.380 178.912 176.519 0.022 0.000 1.205 109 W CA 1.028 58.393 57.345 0.033 0.000 1.285 109 W CB -0.217 29.261 29.460 0.030 0.000 1.133 109 W HN 0.328 nan 8.180 nan 0.000 0.521 110 E N 0.746 121.097 120.200 0.251 0.000 2.097 110 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 110 E C 2.081 178.736 176.600 0.092 0.000 1.000 110 E CA 1.787 58.271 56.400 0.141 0.000 0.804 110 E CB -0.198 29.563 29.700 0.101 0.000 0.740 110 E HN 0.218 nan 8.360 nan 0.000 0.454 111 K N -0.124 120.326 120.400 0.083 0.000 2.062 111 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 111 K C 2.108 178.726 176.600 0.031 0.000 1.051 111 K CA 1.070 57.387 56.287 0.051 0.000 0.941 111 K CB 0.129 32.657 32.500 0.048 0.000 0.719 111 K HN 0.021 nan 8.250 nan 0.000 0.440 112 V N 1.414 121.338 119.914 0.017 0.000 2.295 112 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 112 V C 2.410 178.484 176.094 -0.033 0.000 1.049 112 V CA 1.533 63.817 62.300 -0.026 0.000 1.024 112 V CB -0.365 31.393 31.823 -0.109 0.000 0.648 112 V HN 0.397 nan 8.190 nan 0.000 0.447 113 M N -0.414 119.181 119.600 -0.009 0.000 2.175 113 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 113 M C 2.225 178.527 176.300 0.003 0.000 1.063 113 M CA 1.733 57.031 55.300 -0.004 0.000 1.119 113 M CB -1.247 31.379 32.600 0.044 0.000 1.377 113 M HN 0.479 nan 8.290 nan 0.000 0.415 114 Q N 0.860 120.672 119.800 0.019 0.000 2.020 114 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 114 Q C 1.900 177.912 176.000 0.019 0.000 0.982 114 Q CA 1.634 57.451 55.803 0.023 0.000 0.838 114 Q CB -0.336 28.421 28.738 0.030 0.000 0.899 114 Q HN 0.330 nan 8.270 nan 0.000 0.423 115 L N 0.665 121.896 121.223 0.013 0.000 2.109 115 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 115 L C 1.758 178.628 176.870 0.001 0.000 1.086 115 L CA 1.472 56.319 54.840 0.012 0.000 0.760 115 L CB -1.437 40.631 42.059 0.014 0.000 0.910 115 L HN 0.352 nan 8.230 nan 0.000 0.437 116 N N -0.900 117.788 118.700 -0.020 0.000 2.354 116 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 116 N C 1.628 177.112 175.510 -0.044 0.000 1.021 116 N CA 0.815 53.834 53.050 -0.051 0.000 0.887 116 N CB 0.453 38.870 38.487 -0.116 0.000 0.974 116 N HN 0.199 nan 8.380 nan 0.000 0.437 117 V N -0.883 119.018 119.914 -0.022 0.000 3.264 117 V HA 0.057 4.177 4.120 -0.000 0.000 0.217 117 V C 1.955 178.076 176.094 0.046 0.000 1.236 117 V CA 0.794 63.092 62.300 -0.004 0.000 1.287 117 V CB -0.814 30.992 31.823 -0.028 0.000 1.241 117 V HN 0.019 nan 8.190 nan 0.000 0.518 118 T N 0.885 115.462 114.554 0.038 0.000 2.720 118 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 118 T C 2.023 176.800 174.700 0.128 0.000 1.037 118 T CA 2.157 64.300 62.100 0.072 0.000 1.144 118 T CB -0.297 68.593 68.868 0.037 0.000 0.864 118 T HN 0.390 nan 8.240 nan 0.000 0.444 119 S N 0.755 116.502 115.700 0.078 0.000 2.402 119 S HA -0.038 4.431 4.470 -0.000 0.000 0.229 119 S C 2.300 176.937 174.600 0.062 0.000 1.021 119 S CA 0.534 58.773 58.200 0.065 0.000 0.974 119 S CB -0.384 62.839 63.200 0.037 0.000 0.800 119 S HN 0.292 nan 8.310 nan 0.000 0.484 120 V N 1.256 121.211 119.914 0.068 0.000 2.307 120 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 120 V C 1.828 177.967 176.094 0.076 0.000 1.045 120 V CA 1.637 63.970 62.300 0.055 0.000 1.024 120 V CB -0.743 31.108 31.823 0.045 0.000 0.651 120 V HN 0.496 nan 8.190 nan 0.000 0.449 121 F N 1.367 121.311 119.950 -0.010 0.000 2.043 121 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 121 F C 2.658 178.453 175.800 -0.007 0.000 1.121 121 F CA 2.236 60.231 58.000 -0.008 0.000 1.199 121 F CB -0.486 38.509 39.000 -0.008 0.000 0.968 121 F HN 0.061 nan 8.300 nan 0.000 0.478 122 S N -0.508 115.241 115.700 0.082 0.000 2.359 122 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 122 S C 2.344 176.880 174.600 -0.107 0.000 1.035 122 S CA 1.315 59.500 58.200 -0.024 0.000 1.018 122 S CB -1.155 62.092 63.200 0.078 0.000 0.876 122 S HN 0.736 nan 8.310 nan 0.000 0.448 123 C N 1.475 120.738 119.300 -0.062 0.000 2.413 123 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 123 C C 2.377 177.303 174.990 -0.107 0.000 1.236 123 C CA 0.720 59.699 59.018 -0.065 0.000 1.735 123 C CB -1.483 26.238 27.740 -0.031 0.000 2.031 123 C HN 0.600 nan 8.230 nan 0.000 0.474 124 I N 0.694 121.177 120.570 -0.145 0.000 2.179 124 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 124 I C 2.766 178.745 176.117 -0.230 0.000 1.088 124 I CA 2.068 63.268 61.300 -0.167 0.000 1.357 124 I CB -0.828 37.078 38.000 -0.156 0.000 1.051 124 I HN 0.531 nan 8.210 nan 0.000 0.409 125 Q N 0.736 120.301 119.800 -0.392 0.000 2.077 125 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 125 Q C 2.152 178.031 176.000 -0.201 0.000 0.989 125 Q CA 1.743 57.315 55.803 -0.386 0.000 0.853 125 Q CB -0.073 28.306 28.738 -0.597 0.000 0.907 125 Q HN 0.476 nan 8.270 nan 0.000 0.418 126 Q N -0.040 119.666 119.800 -0.157 0.000 2.297 126 Q HA 0.018 4.358 4.340 -0.000 0.000 0.204 126 Q C 1.981 177.931 176.000 -0.084 0.000 0.962 126 Q CA 0.737 56.482 55.803 -0.097 0.000 0.879 126 Q CB 0.132 28.826 28.738 -0.074 0.000 0.947 126 Q HN 0.469 nan 8.270 nan 0.000 0.462 127 L N -0.193 120.975 121.223 -0.091 0.000 2.567 127 L HA 0.051 4.391 4.340 -0.000 0.000 0.225 127 L C 1.969 178.800 176.870 -0.066 0.000 1.119 127 L CA -0.067 54.729 54.840 -0.074 0.000 0.871 127 L CB -0.159 41.860 42.059 -0.067 0.000 1.036 127 L HN 0.120 nan 8.230 nan 0.000 0.459 128 L N 0.382 121.559 121.223 -0.077 0.000 2.043 128 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 128 L C -0.163 176.681 176.870 -0.042 0.000 1.075 128 L CA 1.784 56.587 54.840 -0.062 0.000 0.752 128 L CB -1.655 40.359 42.059 -0.075 0.000 0.891 128 L HN 0.247 nan 8.230 nan 0.000 0.432 129 P HA -0.208 nan 4.420 nan 0.000 0.214 129 P C 1.601 178.886 177.300 -0.026 0.000 1.169 129 P CA 1.526 64.608 63.100 -0.030 0.000 0.908 129 P CB -0.105 31.575 31.700 -0.033 0.000 0.791 130 L N -3.138 118.066 121.223 -0.032 0.000 2.217 130 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 130 L C 2.377 179.236 176.870 -0.017 0.000 1.107 130 L CA 1.587 56.411 54.840 -0.027 0.000 0.783 130 L CB -2.035 40.000 42.059 -0.041 0.000 0.919 130 L HN -0.133 nan 8.230 nan 0.000 0.442 131 L N -0.277 120.934 121.223 -0.020 0.000 2.046 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 131 L C 2.937 179.809 176.870 0.003 0.000 1.077 131 L CA 1.349 56.184 54.840 -0.008 0.000 0.747 131 L CB -0.374 41.675 42.059 -0.016 0.000 0.896 131 L HN 0.227 nan 8.230 nan 0.000 0.432 132 R N -0.791 119.709 120.500 -0.001 0.000 2.148 132 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 132 R C 2.348 178.655 176.300 0.012 0.000 1.103 132 R CA 0.628 56.735 56.100 0.010 0.000 0.983 132 R CB -0.119 30.182 30.300 0.003 0.000 0.874 132 R HN 0.222 nan 8.270 nan 0.000 0.451 133 R N -0.306 120.196 120.500 0.003 0.000 2.152 133 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 133 R C 2.219 178.523 176.300 0.007 0.000 1.117 133 R CA 1.378 57.480 56.100 0.003 0.000 0.981 133 R CB -0.274 30.024 30.300 -0.003 0.000 0.870 133 R HN 0.171 nan 8.270 nan 0.000 0.451 134 S N 0.266 115.972 115.700 0.011 0.000 2.427 134 S HA 0.151 4.621 4.470 -0.000 0.000 0.224 134 S C 0.825 175.435 174.600 0.017 0.000 1.047 134 S CA 0.256 58.464 58.200 0.013 0.000 0.953 134 S CB 0.061 63.271 63.200 0.017 0.000 0.824 134 S HN 0.294 nan 8.310 nan 0.000 0.502 135 A N 2.029 124.867 122.820 0.030 0.000 2.566 135 A HA 0.496 4.816 4.320 -0.000 0.000 0.245 135 A C 0.471 178.075 177.584 0.034 0.000 1.056 135 A CA 0.465 52.535 52.037 0.055 0.000 0.757 135 A CB -0.299 18.756 19.000 0.092 0.000 0.979 135 A HN 0.900 nan 8.150 nan 0.000 0.508 136 S N 0.924 116.607 115.700 -0.027 0.000 2.638 136 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 136 S C 0.784 175.109 174.600 -0.458 0.000 1.157 136 S CA -0.087 57.996 58.200 -0.194 0.000 0.826 136 S CB 1.239 64.366 63.200 -0.122 0.000 1.139 136 S HN 1.759 nan 8.310 nan 0.000 0.474 137 A N 0.747 123.138 122.820 -0.716 0.000 1.902 137 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 137 A C 1.945 179.404 177.584 -0.208 0.000 1.181 137 A CA 1.648 53.328 52.037 -0.594 0.000 0.623 137 A CB -1.090 17.683 19.000 -0.378 0.000 0.818 137 A HN 0.897 nan 8.150 nan 0.000 0.443 138 E N -1.038 119.072 120.200 -0.150 0.000 2.106 138 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 138 E C -0.153 176.419 176.600 -0.046 0.000 0.984 138 E CA 0.849 57.204 56.400 -0.075 0.000 0.806 138 E CB 0.048 29.712 29.700 -0.060 0.000 0.750 138 E HN 0.463 nan 8.360 nan 0.000 0.458 139 N N -0.051 118.620 118.700 -0.047 0.000 2.664 139 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 139 N C -2.894 172.618 175.510 0.003 0.000 1.222 139 N CA -1.634 51.409 53.050 -0.011 0.000 0.805 139 N CB 1.370 39.853 38.487 -0.006 0.000 1.399 139 N HN -0.208 nan 8.380 nan 0.000 0.547 140 P HA 0.134 nan 4.420 nan 0.000 0.269 140 P C -0.474 176.857 177.300 0.052 0.000 1.215 140 P CA -0.302 62.840 63.100 0.070 0.000 0.780 140 P CB 0.631 32.390 31.700 0.098 0.000 0.898 141 A N 3.746 126.599 122.820 0.055 0.000 2.407 141 A HA 0.368 4.688 4.320 -0.000 0.000 0.248 141 A C 0.361 177.965 177.584 0.033 0.000 1.082 141 A CA -0.262 51.798 52.037 0.037 0.000 0.785 141 A CB 0.049 19.067 19.000 0.031 0.000 1.020 141 A HN 0.396 nan 8.150 nan 0.000 0.489 142 R N 1.456 121.971 120.500 0.026 0.000 2.437 142 R HA 0.519 4.859 4.340 -0.000 0.000 0.310 142 R C -1.551 174.757 176.300 0.012 0.000 0.955 142 R CA -0.666 55.446 56.100 0.021 0.000 0.851 142 R CB 1.144 31.459 30.300 0.025 0.000 1.161 142 R HN 0.360 nan 8.270 nan 0.000 0.446 143 V N 5.137 125.055 119.914 0.006 0.000 2.384 143 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 143 V C 0.220 176.313 176.094 -0.002 0.000 1.020 143 V CA -0.637 61.663 62.300 -0.001 0.000 0.850 143 V CB 1.657 33.476 31.823 -0.007 0.000 0.987 143 V HN 0.593 nan 8.190 nan 0.000 0.436 144 I N 5.189 125.757 120.570 -0.003 0.000 2.382 144 I HA 0.430 4.600 4.170 -0.000 0.000 0.285 144 I C -0.417 175.693 176.117 -0.011 0.000 1.007 144 I CA -0.400 60.894 61.300 -0.009 0.000 1.142 144 I CB 1.458 39.452 38.000 -0.010 0.000 1.289 144 I HN 0.521 nan 8.210 nan 0.000 0.453 145 N N 6.612 125.307 118.700 -0.009 0.000 2.438 145 N HA 0.408 5.148 4.740 -0.000 0.000 0.282 145 N C -0.635 174.872 175.510 -0.005 0.000 1.037 145 N CA -0.536 52.514 53.050 0.000 0.000 0.942 145 N CB 2.174 40.672 38.487 0.020 0.000 1.136 145 N HN 0.347 nan 8.380 nan 0.000 0.481 146 I N 1.849 122.413 120.570 -0.010 0.000 2.322 146 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 146 I C 1.350 177.477 176.117 0.016 0.000 1.060 146 I CA 0.108 61.397 61.300 -0.018 0.000 1.309 146 I CB 0.565 38.537 38.000 -0.046 0.000 1.415 146 I HN 0.571 nan 8.210 nan 0.000 0.492 147 G N 3.479 112.320 108.800 0.067 0.000 3.075 147 G HA2 0.682 4.642 3.960 -0.000 0.000 0.156 147 G HA3 0.682 4.642 3.960 -0.000 0.000 0.156 147 G C -0.673 174.304 174.900 0.128 0.000 1.403 147 G CA -0.168 45.046 45.100 0.190 0.000 1.033 147 G HN 0.559 nan 8.290 nan 0.000 0.589 148 S N -2.908 112.938 115.700 0.244 0.000 2.580 148 S HA 0.172 4.642 4.470 -0.000 0.000 0.281 148 S C 0.339 175.050 174.600 0.185 0.000 1.129 148 S CA 0.126 58.403 58.200 0.128 0.000 0.862 148 S CB 1.296 64.527 63.200 0.053 0.000 1.090 148 S HN 1.031 nan 8.310 nan 0.000 0.451 149 V N 4.216 124.223 119.914 0.154 0.000 2.867 149 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 149 V C 2.288 178.507 176.094 0.209 0.000 1.099 149 V CA 2.749 65.170 62.300 0.201 0.000 1.122 149 V CB -0.852 31.119 31.823 0.246 0.000 0.708 149 V HN 0.992 nan 8.190 nan 0.000 0.490 150 A N -0.108 122.798 122.820 0.143 0.000 2.067 150 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 150 A C 2.178 179.781 177.584 0.031 0.000 1.158 150 A CA 1.401 53.511 52.037 0.122 0.000 0.661 150 A CB -0.825 18.297 19.000 0.204 0.000 0.801 150 A HN 0.661 nan 8.150 nan 0.000 0.452 151 G N -0.746 108.038 108.800 -0.028 0.000 2.920 151 G HA2 0.213 4.173 3.960 -0.000 0.000 0.208 151 G HA3 0.213 4.173 3.960 -0.000 0.000 0.208 151 G C 1.186 176.111 174.900 0.042 0.000 1.159 151 G CA 0.996 46.026 45.100 -0.117 0.000 0.784 151 G HN 0.725 nan 8.290 nan 0.000 0.535 152 I N -2.143 118.504 120.570 0.129 0.000 3.873 152 I HA 0.426 4.596 4.170 -0.000 0.000 0.284 152 I C 0.916 177.107 176.117 0.122 0.000 1.186 152 I CA -0.074 61.309 61.300 0.137 0.000 1.362 152 I CB 0.617 38.709 38.000 0.152 0.000 1.432 152 I HN -0.063 nan 8.210 nan 0.000 0.454 153 S N 1.200 116.996 115.700 0.161 0.000 2.549 153 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 153 S C 1.298 175.954 174.600 0.094 0.000 1.321 153 S CA 0.251 58.526 58.200 0.125 0.000 1.054 153 S CB 1.328 64.642 63.200 0.191 0.000 0.899 153 S HN 0.505 nan 8.310 nan 0.000 0.497 154 A N 6.009 128.856 122.820 0.045 0.000 2.066 154 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 154 A C 1.399 179.010 177.584 0.045 0.000 1.157 154 A CA 0.617 52.682 52.037 0.046 0.000 0.670 154 A CB -0.273 18.747 19.000 0.033 0.000 0.804 154 A HN 0.774 nan 8.150 nan 0.000 0.453 155 M N 1.895 121.508 119.600 0.022 0.000 3.705 155 M HA 0.086 4.565 4.480 -0.000 0.000 0.191 155 M C 0.852 177.240 176.300 0.146 0.000 1.570 155 M CA -0.276 55.046 55.300 0.037 0.000 1.714 155 M CB -1.491 31.046 32.600 -0.106 0.000 1.148 155 M HN 0.326 nan 8.290 nan 0.000 0.547 156 G N 1.255 110.092 108.800 0.062 0.000 2.621 156 G HA2 0.353 4.313 3.960 -0.000 0.000 0.271 156 G HA3 0.353 4.313 3.960 -0.000 0.000 0.271 156 G C 0.254 175.132 174.900 -0.036 0.000 1.236 156 G CA -0.281 44.805 45.100 -0.023 0.000 0.958 156 G HN 0.587 nan 8.290 nan 0.000 0.512 157 E N -0.790 119.344 120.200 -0.111 0.000 3.419 157 E HA 0.266 4.615 4.350 -0.000 0.000 0.273 157 E C 0.475 176.996 176.600 -0.131 0.000 0.962 157 E CA -0.433 55.933 56.400 -0.058 0.000 1.015 157 E CB 0.285 29.973 29.700 -0.020 0.000 2.979 157 E HN 0.506 nan 8.360 nan 0.000 0.568 158 Q N -0.141 119.601 119.800 -0.096 0.000 2.633 158 Q HA 0.688 5.028 4.340 -0.000 0.000 0.208 158 Q C -0.952 174.956 176.000 -0.154 0.000 1.010 158 Q CA -0.500 55.272 55.803 -0.052 0.000 0.982 158 Q CB 1.075 29.843 28.738 0.050 0.000 1.334 158 Q HN 0.500 nan 8.270 nan 0.000 0.508 159 A N -0.171 122.630 122.820 -0.031 0.000 2.301 159 A HA -0.208 4.112 4.320 -0.000 0.000 0.283 159 A C -0.456 177.054 177.584 -0.123 0.000 1.419 159 A CA 0.477 52.477 52.037 -0.061 0.000 0.730 159 A CB -2.130 16.802 19.000 -0.114 0.000 1.161 159 A HN 0.716 nan 8.150 nan 0.000 0.356 160 Y N -0.743 119.555 120.300 -0.004 0.000 2.529 160 Y HA 0.216 4.766 4.550 -0.000 0.000 0.290 160 Y C 2.211 177.876 175.900 -0.392 0.000 1.177 160 Y CA 1.594 59.701 58.100 0.011 0.000 1.305 160 Y CB 0.133 38.756 38.460 0.271 0.000 1.047 160 Y HN 0.830 nan 8.280 nan 0.000 0.522 161 A N -1.446 120.945 122.820 -0.715 0.000 1.984 161 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 161 A C 1.752 178.999 177.584 -0.561 0.000 1.173 161 A CA 0.475 51.698 52.037 -1.356 0.000 0.673 161 A CB -0.713 17.283 19.000 -1.674 0.000 0.830 161 A HN 0.500 nan 8.150 nan 0.000 0.453 162 Y N 0.892 120.944 120.300 -0.413 0.000 2.092 162 Y HA 0.015 4.565 4.550 -0.000 0.000 0.282 162 Y C 2.489 178.258 175.900 -0.217 0.000 1.126 162 Y CA 1.654 59.593 58.100 -0.268 0.000 1.111 162 Y CB -0.905 37.430 38.460 -0.208 0.000 0.987 162 Y HN 0.234 nan 8.280 nan 0.000 0.489 163 G N 0.459 109.172 108.800 -0.144 0.000 2.553 163 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 163 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 163 G C -0.537 174.226 174.900 -0.228 0.000 1.195 163 G CA 1.290 46.283 45.100 -0.179 0.000 0.779 163 G HN 0.382 nan 8.290 nan 0.000 0.577 164 P HA -0.120 nan 4.420 nan 0.000 0.216 164 P C 2.410 179.601 177.300 -0.182 0.000 1.150 164 P CA 2.212 65.241 63.100 -0.117 0.000 0.843 164 P CB -0.220 31.465 31.700 -0.025 0.000 0.787 165 S N -0.865 114.679 115.700 -0.261 0.000 2.383 165 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 165 S C 1.834 176.240 174.600 -0.324 0.000 1.026 165 S CA 0.978 59.024 58.200 -0.256 0.000 0.981 165 S CB -0.854 62.188 63.200 -0.264 0.000 0.818 165 S HN -0.002 nan 8.310 nan 0.000 0.472 166 K N 2.165 122.279 120.400 -0.476 0.000 2.103 166 K HA 0.269 4.589 4.320 -0.000 0.000 0.204 166 K C 2.480 178.627 176.600 -0.755 0.000 1.052 166 K CA 1.250 57.182 56.287 -0.590 0.000 0.945 166 K CB -1.328 30.778 32.500 -0.657 0.000 0.722 166 K HN 0.507 nan 8.250 nan 0.000 0.443 167 A N 1.718 124.230 122.820 -0.515 0.000 1.902 167 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 167 A C 2.456 179.925 177.584 -0.193 0.000 1.181 167 A CA 2.089 53.923 52.037 -0.338 0.000 0.623 167 A CB -0.697 18.214 19.000 -0.148 0.000 0.818 167 A HN 0.279 nan 8.150 nan 0.000 0.443 168 A N -0.275 122.449 122.820 -0.161 0.000 1.883 168 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 168 A C 2.177 179.715 177.584 -0.077 0.000 1.186 168 A CA 1.879 53.860 52.037 -0.093 0.000 0.624 168 A CB -0.743 18.209 19.000 -0.080 0.000 0.822 168 A HN 0.835 nan 8.150 nan 0.000 0.444 169 L N -0.482 120.667 121.223 -0.123 0.000 2.046 169 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 169 L C 2.299 179.199 176.870 0.050 0.000 1.077 169 L CA 2.565 57.373 54.840 -0.053 0.000 0.747 169 L CB -0.808 41.201 42.059 -0.084 0.000 0.896 169 L HN 0.603 nan 8.230 nan 0.000 0.432 170 H N -1.754 117.289 119.070 -0.046 0.000 2.321 170 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 170 H C 2.159 177.473 175.328 -0.023 0.000 1.087 170 H CA 1.146 57.172 56.048 -0.036 0.000 1.319 170 H CB 0.109 29.848 29.762 -0.039 0.000 1.379 170 H HN 0.403 nan 8.280 nan 0.000 0.501 171 Q N 1.368 121.229 119.800 0.100 0.000 2.046 171 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 171 Q C 2.329 178.351 176.000 0.037 0.000 0.975 171 Q CA 1.089 56.922 55.803 0.050 0.000 0.836 171 Q CB -0.422 28.330 28.738 0.023 0.000 0.896 171 Q HN 0.394 nan 8.270 nan 0.000 0.428 172 L N 0.142 121.384 121.223 0.032 0.000 2.021 172 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 172 L C 2.082 178.989 176.870 0.062 0.000 1.074 172 L CA 2.464 57.333 54.840 0.047 0.000 0.760 172 L CB -0.936 41.156 42.059 0.055 0.000 0.889 172 L HN 0.219 nan 8.230 nan 0.000 0.433 173 S N -0.622 115.114 115.700 0.059 0.000 2.382 173 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 173 S C 1.962 176.577 174.600 0.026 0.000 1.027 173 S CA 1.358 59.584 58.200 0.045 0.000 0.991 173 S CB -0.345 62.880 63.200 0.042 0.000 0.823 173 S HN 0.482 nan 8.310 nan 0.000 0.469 174 R N 0.569 121.084 120.500 0.024 0.000 2.081 174 R HA 0.047 4.387 4.340 -0.000 0.000 0.235 174 R C 2.401 178.706 176.300 0.009 0.000 1.131 174 R CA 1.395 57.500 56.100 0.008 0.000 0.960 174 R CB -0.345 29.960 30.300 0.008 0.000 0.856 174 R HN 0.396 nan 8.270 nan 0.000 0.436 175 M N 0.032 119.644 119.600 0.021 0.000 2.099 175 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 175 M C 1.949 178.267 176.300 0.029 0.000 1.067 175 M CA 1.384 56.698 55.300 0.022 0.000 1.124 175 M CB -0.250 32.367 32.600 0.028 0.000 1.353 175 M HN 0.047 nan 8.290 nan 0.000 0.410 176 L N 0.431 121.681 121.223 0.044 0.000 2.012 176 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 176 L C 2.780 179.657 176.870 0.012 0.000 1.073 176 L CA 2.258 57.123 54.840 0.041 0.000 0.748 176 L CB -1.533 40.556 42.059 0.050 0.000 0.891 176 L HN 0.293 nan 8.230 nan 0.000 0.431 177 A N -0.438 122.384 122.820 0.004 0.000 1.884 177 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 177 A C 2.410 179.981 177.584 -0.021 0.000 1.197 177 A CA 2.538 54.567 52.037 -0.013 0.000 0.637 177 A CB -0.683 18.305 19.000 -0.019 0.000 0.827 177 A HN 0.383 nan 8.150 nan 0.000 0.450 178 K N -0.115 120.275 120.400 -0.017 0.000 2.063 178 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 178 K C 2.040 178.628 176.600 -0.020 0.000 1.048 178 K CA 2.088 58.363 56.287 -0.021 0.000 0.928 178 K CB -0.289 32.202 32.500 -0.014 0.000 0.713 178 K HN 0.609 nan 8.250 nan 0.000 0.442 179 E N -0.201 119.993 120.200 -0.009 0.000 2.106 179 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 179 E C 1.617 178.204 176.600 -0.022 0.000 0.984 179 E CA 1.053 57.449 56.400 -0.008 0.000 0.806 179 E CB 0.075 29.781 29.700 0.011 0.000 0.750 179 E HN 0.372 nan 8.360 nan 0.000 0.458 180 L N 0.179 121.387 121.223 -0.024 0.000 2.529 180 L HA 0.023 4.362 4.340 -0.000 0.000 0.223 180 L C 2.260 179.095 176.870 -0.058 0.000 1.113 180 L CA -0.208 54.611 54.840 -0.035 0.000 0.861 180 L CB 0.318 42.363 42.059 -0.024 0.000 1.012 180 L HN 0.063 nan 8.230 nan 0.000 0.461 181 V N 0.825 120.702 119.914 -0.061 0.000 2.392 181 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 181 V C 2.278 178.284 176.094 -0.148 0.000 1.059 181 V CA 2.371 64.625 62.300 -0.077 0.000 1.051 181 V CB -0.393 31.392 31.823 -0.063 0.000 0.658 181 V HN 0.529 nan 8.190 nan 0.000 0.455 182 G N -1.326 107.376 108.800 -0.163 0.000 2.484 182 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 182 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 182 G C 1.274 175.923 174.900 -0.419 0.000 1.130 182 G CA 0.563 45.511 45.100 -0.253 0.000 0.784 182 G HN 0.636 nan 8.290 nan 0.000 0.543 183 E N 0.365 120.405 120.200 -0.267 0.000 2.502 183 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 183 E C 0.016 176.552 176.600 -0.106 0.000 1.062 183 E CA -0.188 56.106 56.400 -0.177 0.000 0.867 183 E CB -0.040 29.625 29.700 -0.060 0.000 0.888 183 E HN 0.550 nan 8.360 nan 0.000 0.510 184 H N -1.028 118.045 119.070 0.005 0.000 2.886 184 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 184 H C -0.376 174.955 175.328 0.005 0.000 1.246 184 H CA 0.768 56.821 56.048 0.009 0.000 1.142 184 H CB -2.370 27.399 29.762 0.012 0.000 1.358 184 H HN 0.234 nan 8.280 nan 0.000 0.406 185 I N 1.732 122.332 120.570 0.050 0.000 2.382 185 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 185 I C 0.172 176.298 176.117 0.014 0.000 1.007 185 I CA -0.528 60.791 61.300 0.031 0.000 1.142 185 I CB 1.231 39.236 38.000 0.008 0.000 1.289 185 I HN -0.010 nan 8.210 nan 0.000 0.453 186 N N 5.794 124.507 118.700 0.022 0.000 2.479 186 N HA 0.435 5.175 4.740 -0.000 0.000 0.285 186 N C -0.742 174.768 175.510 -0.000 0.000 1.075 186 N CA -0.336 52.718 53.050 0.008 0.000 0.967 186 N CB 2.160 40.657 38.487 0.017 0.000 1.137 186 N HN 0.190 nan 8.380 nan 0.000 0.472 187 V N 2.695 122.603 119.914 -0.009 0.000 2.444 187 V HA 0.482 4.602 4.120 -0.000 0.000 0.294 187 V C -0.313 175.771 176.094 -0.017 0.000 1.022 187 V CA -0.839 61.456 62.300 -0.009 0.000 0.850 187 V CB 1.169 32.989 31.823 -0.004 0.000 0.992 187 V HN 0.587 nan 8.190 nan 0.000 0.426 188 N N 2.487 121.176 118.700 -0.018 0.000 2.357 188 N HA 0.685 5.425 4.740 -0.000 0.000 0.284 188 N C -1.436 174.052 175.510 -0.037 0.000 1.236 188 N CA -0.461 52.569 53.050 -0.032 0.000 0.774 188 N CB 2.870 41.339 38.487 -0.031 0.000 1.534 188 N HN 0.342 nan 8.380 nan 0.000 0.478 189 V N 1.756 121.630 119.914 -0.067 0.000 2.448 189 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 189 V C 0.144 176.176 176.094 -0.104 0.000 1.025 189 V CA -0.681 61.568 62.300 -0.086 0.000 0.859 189 V CB 1.598 33.330 31.823 -0.151 0.000 0.988 189 V HN 0.508 nan 8.190 nan 0.000 0.431 190 I N 4.009 124.532 120.570 -0.077 0.000 2.325 190 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 190 I C 0.570 176.643 176.117 -0.074 0.000 1.019 190 I CA -0.162 61.090 61.300 -0.080 0.000 1.302 190 I CB 1.499 39.452 38.000 -0.080 0.000 1.401 190 I HN 0.700 nan 8.210 nan 0.000 0.485 191 A N 9.463 132.237 122.820 -0.077 0.000 2.801 191 A HA 0.538 4.858 4.320 -0.000 0.000 0.344 191 A C -2.475 175.126 177.584 0.029 0.000 1.322 191 A CA -1.521 50.502 52.037 -0.024 0.000 0.913 191 A CB -0.342 18.602 19.000 -0.094 0.000 1.140 191 A HN 0.340 nan 8.150 nan 0.000 0.487 192 P HA 0.231 nan 4.420 nan 0.000 0.271 192 P C 0.752 178.128 177.300 0.128 0.000 1.218 192 P CA 0.372 63.526 63.100 0.090 0.000 0.780 192 P CB 1.333 33.002 31.700 -0.051 0.000 0.901 193 G N 2.763 111.670 108.800 0.178 0.000 2.928 193 G HA2 0.184 4.144 3.960 -0.000 0.000 0.163 193 G HA3 0.184 4.144 3.960 -0.000 0.000 0.163 193 G C -0.265 174.597 174.900 -0.063 0.000 1.573 193 G CA -0.602 44.494 45.100 -0.007 0.000 1.084 193 G HN 0.403 nan 8.290 nan 0.000 0.569 194 R N -0.466 119.845 120.500 -0.314 0.000 2.298 194 R HA 0.437 4.777 4.340 -0.000 0.000 0.310 194 R C -1.299 174.600 176.300 -0.669 0.000 1.068 194 R CA 0.093 55.833 56.100 -0.600 0.000 0.957 194 R CB 0.370 30.075 30.300 -0.992 0.000 1.003 194 R HN 0.284 nan 8.270 nan 0.000 0.454 195 F N 3.132 122.736 119.950 -0.578 0.000 2.603 195 F HA 0.393 4.920 4.527 -0.000 0.000 0.317 195 F C -1.828 173.767 175.800 -0.342 0.000 1.066 195 F CA -2.598 55.208 58.000 -0.323 0.000 0.941 195 F CB 1.951 40.849 39.000 -0.170 0.000 1.291 195 F HN 0.371 nan 8.300 nan 0.000 0.472 196 P HA 0.210 nan 4.420 nan 0.000 0.267 196 P C -1.271 176.086 177.300 0.095 0.000 1.209 196 P CA -0.109 63.118 63.100 0.211 0.000 0.763 196 P CB 0.740 32.594 31.700 0.258 0.000 0.816 197 S N 1.691 117.425 115.700 0.057 0.000 2.537 197 S HA 0.391 4.861 4.470 -0.000 0.000 0.270 197 S C 0.714 175.341 174.600 0.044 0.000 1.142 197 S CA -1.046 57.168 58.200 0.024 0.000 0.870 197 S CB 1.906 65.086 63.200 -0.034 0.000 1.112 197 S HN 0.347 nan 8.310 nan 0.000 0.466 198 R N 0.377 120.902 120.500 0.042 0.000 2.211 198 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 198 R C 1.592 177.933 176.300 0.069 0.000 1.144 198 R CA 1.803 57.936 56.100 0.055 0.000 0.992 198 R CB -0.593 29.732 30.300 0.042 0.000 0.869 198 R HN 0.841 nan 8.270 nan 0.000 0.462 199 M N -0.868 118.759 119.600 0.044 0.000 2.159 199 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 199 M C 1.534 177.901 176.300 0.111 0.000 1.063 199 M CA 1.987 57.321 55.300 0.056 0.000 1.110 199 M CB 0.134 32.730 32.600 -0.007 0.000 1.374 199 M HN 0.083 nan 8.290 nan 0.000 0.411 200 T N -2.911 111.665 114.554 0.037 0.000 3.248 200 T HA 0.279 4.629 4.350 -0.000 0.000 0.271 200 T C 1.167 175.824 174.700 -0.072 0.000 1.005 200 T CA -0.533 61.527 62.100 -0.067 0.000 0.902 200 T CB -0.020 68.854 68.868 0.009 0.000 1.102 200 T HN 0.269 nan 8.240 nan 0.000 0.548 201 R N 1.510 122.027 120.500 0.027 0.000 2.096 201 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 201 R C 2.520 178.825 176.300 0.008 0.000 1.127 201 R CA 1.939 58.073 56.100 0.057 0.000 0.968 201 R CB -0.370 29.989 30.300 0.097 0.000 0.861 201 R HN 0.755 nan 8.270 nan 0.000 0.440 202 H N -0.187 118.913 119.070 0.050 0.000 2.352 202 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 202 H C 2.042 177.372 175.328 0.003 0.000 1.097 202 H CA 1.598 57.659 56.048 0.022 0.000 1.311 202 H CB -0.662 29.113 29.762 0.022 0.000 1.377 202 H HN 0.289 nan 8.280 nan 0.000 0.504 203 I N 1.517 121.840 120.570 -0.411 0.000 2.252 203 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 203 I C 3.058 178.989 176.117 -0.311 0.000 1.102 203 I CA 1.111 62.255 61.300 -0.260 0.000 1.385 203 I CB -0.403 37.485 38.000 -0.185 0.000 1.064 203 I HN 0.310 nan 8.210 nan 0.000 0.414 204 A N 0.991 123.630 122.820 -0.301 0.000 1.969 204 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 204 A C 2.029 179.487 177.584 -0.211 0.000 1.169 204 A CA 1.706 53.532 52.037 -0.352 0.000 0.635 204 A CB -0.545 18.378 19.000 -0.129 0.000 0.810 204 A HN 0.415 nan 8.150 nan 0.000 0.445 205 N N 0.212 118.842 118.700 -0.118 0.000 2.300 205 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 205 N C 0.040 175.504 175.510 -0.077 0.000 1.016 205 N CA 0.944 53.952 53.050 -0.071 0.000 0.876 205 N CB -0.232 38.242 38.487 -0.020 0.000 0.979 205 N HN 0.540 nan 8.380 nan 0.000 0.432 206 D N 1.060 121.409 120.400 -0.085 0.000 2.359 206 D HA 0.203 4.843 4.640 -0.000 0.000 0.230 206 D C -1.854 174.380 176.300 -0.110 0.000 1.118 206 D CA -2.252 51.704 54.000 -0.072 0.000 0.844 206 D CB 1.654 42.431 40.800 -0.037 0.000 1.059 206 D HN -0.090 nan 8.370 nan 0.000 0.493 207 P HA -0.159 nan 4.420 nan 0.000 0.218 207 P C 1.043 178.283 177.300 -0.101 0.000 1.148 207 P CA 1.183 64.216 63.100 -0.111 0.000 0.822 207 P CB 0.356 32.008 31.700 -0.081 0.000 0.784 208 Q N -0.767 118.989 119.800 -0.073 0.000 2.049 208 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 208 Q C 2.291 178.254 176.000 -0.061 0.000 0.971 208 Q CA 1.874 57.643 55.803 -0.056 0.000 0.833 208 Q CB -1.067 27.650 28.738 -0.035 0.000 0.896 208 Q HN 0.134 nan 8.270 nan 0.000 0.434 209 A N 0.560 123.342 122.820 -0.063 0.000 1.969 209 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 209 A C 1.881 179.396 177.584 -0.114 0.000 1.169 209 A CA 0.829 52.832 52.037 -0.057 0.000 0.635 209 A CB -0.623 18.361 19.000 -0.027 0.000 0.810 209 A HN 0.409 nan 8.150 nan 0.000 0.445 210 L N -0.023 121.082 121.223 -0.197 0.000 1.994 210 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 210 L C 2.185 178.895 176.870 -0.266 0.000 1.071 210 L CA 2.702 57.331 54.840 -0.351 0.000 0.745 210 L CB -1.006 40.806 42.059 -0.411 0.000 0.892 210 L HN 0.622 nan 8.230 nan 0.000 0.431 211 E N -0.578 119.519 120.200 -0.171 0.000 2.150 211 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 211 E C 2.094 178.658 176.600 -0.059 0.000 0.985 211 E CA 0.967 57.301 56.400 -0.110 0.000 0.814 211 E CB 0.130 29.780 29.700 -0.083 0.000 0.752 211 E HN 0.601 nan 8.360 nan 0.000 0.466 212 A N 1.368 124.159 122.820 -0.048 0.000 1.902 212 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 212 A C 2.058 179.651 177.584 0.015 0.000 1.181 212 A CA 1.811 53.841 52.037 -0.012 0.000 0.623 212 A CB -0.537 18.458 19.000 -0.007 0.000 0.818 212 A HN 0.363 nan 8.150 nan 0.000 0.443 213 D N -0.548 119.862 120.400 0.017 0.000 2.183 213 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 213 D C 1.633 178.010 176.300 0.128 0.000 0.969 213 D CA 1.264 55.318 54.000 0.089 0.000 0.842 213 D CB 0.088 40.977 40.800 0.150 0.000 0.957 213 D HN 0.338 nan 8.370 nan 0.000 0.484 214 S N -0.052 115.689 115.700 0.069 0.000 2.555 214 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 214 S C 1.868 176.514 174.600 0.076 0.000 0.978 214 S CA 0.525 58.779 58.200 0.090 0.000 0.934 214 S CB 0.168 63.367 63.200 -0.002 0.000 0.766 214 S HN 0.383 nan 8.310 nan 0.000 0.533 215 A N 0.862 123.717 122.820 0.059 0.000 2.067 215 A HA 0.025 4.344 4.320 -0.000 0.000 0.219 215 A C 2.160 179.793 177.584 0.081 0.000 1.158 215 A CA 1.160 53.229 52.037 0.053 0.000 0.661 215 A CB -0.442 18.580 19.000 0.036 0.000 0.801 215 A HN 0.405 nan 8.150 nan 0.000 0.452 216 S N -0.687 115.086 115.700 0.121 0.000 2.522 216 S HA 0.195 4.665 4.470 -0.000 0.000 0.227 216 S C 0.491 175.246 174.600 0.257 0.000 0.986 216 S CA 0.141 58.452 58.200 0.185 0.000 0.929 216 S CB -0.305 63.038 63.200 0.239 0.000 0.769 216 S HN 0.481 nan 8.310 nan 0.000 0.529 217 I N 2.043 122.733 120.570 0.200 0.000 2.321 217 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 217 I C -1.841 174.348 176.117 0.119 0.000 0.998 217 I CA -2.324 59.100 61.300 0.206 0.000 1.227 217 I CB 1.702 39.795 38.000 0.156 0.000 1.368 217 I HN -0.108 nan 8.210 nan 0.000 0.466 218 P HA -0.153 nan 4.420 nan 0.000 0.216 218 P C 1.527 178.848 177.300 0.035 0.000 1.150 218 P CA 1.573 64.697 63.100 0.040 0.000 0.843 218 P CB 0.129 31.836 31.700 0.010 0.000 0.787 219 M N -2.561 117.066 119.600 0.045 0.000 2.619 219 M HA 0.108 4.588 4.480 -0.000 0.000 0.251 219 M C 1.160 177.476 176.300 0.027 0.000 1.106 219 M CA 1.110 56.429 55.300 0.031 0.000 1.086 219 M CB -0.734 31.883 32.600 0.029 0.000 1.465 219 M HN 0.060 nan 8.290 nan 0.000 0.506 220 G N 2.901 111.726 108.800 0.041 0.000 2.179 220 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 220 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 220 G C 0.048 174.960 174.900 0.019 0.000 1.010 220 G CA 0.883 46.001 45.100 0.031 0.000 0.736 220 G HN 0.622 nan 8.290 nan 0.000 0.513 221 R N -2.915 117.611 120.500 0.043 0.000 2.752 221 R HA 0.674 5.013 4.340 -0.000 0.000 0.271 221 R C -0.748 175.645 176.300 0.156 0.000 1.026 221 R CA -1.403 54.721 56.100 0.041 0.000 0.901 221 R CB 0.781 31.079 30.300 -0.003 0.000 1.243 221 R HN 0.054 nan 8.270 nan 0.000 0.463 222 W N 0.581 121.784 121.300 -0.162 0.000 2.183 222 W HA 0.501 5.161 4.660 -0.000 0.000 0.348 222 W C 0.877 177.167 176.519 -0.382 0.000 1.257 222 W CA 0.034 57.224 57.345 -0.258 0.000 1.324 222 W CB 0.772 30.100 29.460 -0.219 0.000 1.144 222 W HN 0.843 nan 8.180 nan 0.000 0.622 223 G N 1.715 110.169 108.800 -0.577 0.000 2.544 223 G HA2 0.401 4.361 3.960 -0.000 0.000 0.242 223 G HA3 0.401 4.361 3.960 -0.000 0.000 0.242 223 G C -0.363 174.214 174.900 -0.539 0.000 1.247 223 G CA -0.714 43.775 45.100 -1.019 0.000 0.840 223 G HN 0.364 nan 8.290 nan 0.000 0.578 224 R N 2.135 122.541 120.500 -0.156 0.000 2.486 224 R HA 0.268 4.608 4.340 -0.000 0.000 0.286 224 R C -1.626 174.830 176.300 0.260 0.000 0.999 224 R CA -1.633 54.507 56.100 0.068 0.000 0.993 224 R CB 1.684 32.011 30.300 0.045 0.000 1.084 224 R HN 0.265 nan 8.270 nan 0.000 0.487 225 P HA -0.225 nan 4.420 nan 0.000 0.218 225 P C 0.758 178.117 177.300 0.098 0.000 1.148 225 P CA 1.167 64.368 63.100 0.169 0.000 0.822 225 P CB 0.204 31.956 31.700 0.087 0.000 0.784 226 E N 0.602 120.847 120.200 0.075 0.000 2.274 226 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 226 E C 1.441 178.070 176.600 0.049 0.000 0.996 226 E CA 1.134 57.555 56.400 0.034 0.000 0.840 226 E CB -0.723 28.987 29.700 0.017 0.000 0.772 226 E HN 0.351 nan 8.360 nan 0.000 0.491 227 E N 0.232 120.501 120.200 0.115 0.000 2.072 227 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 227 E C 1.977 178.644 176.600 0.112 0.000 0.982 227 E CA 1.264 57.745 56.400 0.134 0.000 0.803 227 E CB -0.145 29.674 29.700 0.199 0.000 0.755 227 E HN 0.133 nan 8.360 nan 0.000 0.453 228 M N 1.148 120.810 119.600 0.104 0.000 2.086 228 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 228 M C 2.095 178.350 176.300 -0.075 0.000 1.067 228 M CA 1.707 56.943 55.300 -0.107 0.000 1.116 228 M CB -0.449 31.943 32.600 -0.346 0.000 1.348 228 M HN 0.076 nan 8.290 nan 0.000 0.407 229 A N -0.162 122.631 122.820 -0.046 0.000 1.865 229 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 229 A C 2.409 179.972 177.584 -0.034 0.000 1.191 229 A CA 2.544 54.552 52.037 -0.047 0.000 0.623 229 A CB -1.601 17.369 19.000 -0.050 0.000 0.826 229 A HN 0.655 nan 8.150 nan 0.000 0.444 230 A N -0.685 122.117 122.820 -0.030 0.000 1.883 230 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 230 A C 2.186 179.757 177.584 -0.022 0.000 1.186 230 A CA 1.921 53.931 52.037 -0.045 0.000 0.624 230 A CB -0.669 18.299 19.000 -0.054 0.000 0.822 230 A HN 0.781 nan 8.150 nan 0.000 0.444 231 L N -0.443 120.775 121.223 -0.009 0.000 2.027 231 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 231 L C 2.672 179.544 176.870 0.005 0.000 1.074 231 L CA 2.172 57.014 54.840 0.003 0.000 0.745 231 L CB -0.865 41.194 42.059 -0.000 0.000 0.898 231 L HN 0.334 nan 8.230 nan 0.000 0.433 232 A N -0.088 122.722 122.820 -0.017 0.000 1.908 232 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 232 A C 2.279 179.875 177.584 0.021 0.000 1.181 232 A CA 2.185 54.214 52.037 -0.013 0.000 0.627 232 A CB -0.945 18.032 19.000 -0.037 0.000 0.818 232 A HN 0.518 nan 8.150 nan 0.000 0.445 233 I N 0.708 121.297 120.570 0.030 0.000 2.163 233 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 233 I C 2.840 179.039 176.117 0.136 0.000 1.085 233 I CA 1.828 63.172 61.300 0.074 0.000 1.347 233 I CB -0.350 37.692 38.000 0.070 0.000 1.044 233 I HN 0.450 nan 8.210 nan 0.000 0.408 234 S N 0.849 116.644 115.700 0.158 0.000 2.383 234 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 234 S C 2.042 176.722 174.600 0.133 0.000 1.026 234 S CA 0.810 59.153 58.200 0.238 0.000 0.981 234 S CB -0.750 62.615 63.200 0.274 0.000 0.818 234 S HN 0.389 nan 8.310 nan 0.000 0.472 235 L N 1.146 122.417 121.223 0.080 0.000 2.083 235 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 235 L C 2.753 179.651 176.870 0.047 0.000 1.083 235 L CA 1.369 56.238 54.840 0.049 0.000 0.752 235 L CB -0.637 41.434 42.059 0.021 0.000 0.899 235 L HN 0.470 nan 8.230 nan 0.000 0.433 236 A N -0.905 121.947 122.820 0.053 0.000 2.168 236 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 236 A C 1.318 178.936 177.584 0.057 0.000 1.152 236 A CA 1.032 53.099 52.037 0.049 0.000 0.716 236 A CB -0.504 18.524 19.000 0.046 0.000 0.794 236 A HN 0.482 nan 8.150 nan 0.000 0.465 237 G N -2.186 106.658 108.800 0.073 0.000 3.099 237 G HA2 0.360 4.320 3.960 -0.000 0.000 0.151 237 G HA3 0.360 4.320 3.960 -0.000 0.000 0.151 237 G C 0.884 175.806 174.900 0.037 0.000 1.265 237 G CA 0.756 45.894 45.100 0.064 0.000 0.981 237 G HN 0.069 nan 8.290 nan 0.000 0.601 238 T N 1.322 115.877 114.554 0.003 0.000 2.720 238 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 238 T C 2.669 177.343 174.700 -0.043 0.000 1.037 238 T CA 1.984 64.064 62.100 -0.032 0.000 1.144 238 T CB -0.495 68.336 68.868 -0.062 0.000 0.864 238 T HN 0.570 nan 8.240 nan 0.000 0.444 239 A N 1.039 123.833 122.820 -0.043 0.000 2.024 239 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 239 A C 2.381 179.985 177.584 0.033 0.000 1.164 239 A CA 1.672 53.705 52.037 -0.006 0.000 0.643 239 A CB -0.867 18.171 19.000 0.062 0.000 0.806 239 A HN 0.538 nan 8.150 nan 0.000 0.451 240 G N -1.929 106.897 108.800 0.043 0.000 3.126 240 G HA2 0.344 4.304 3.960 -0.000 0.000 0.224 240 G HA3 0.344 4.304 3.960 -0.000 0.000 0.224 240 G C 1.296 176.230 174.900 0.056 0.000 1.142 240 G CA 0.872 46.000 45.100 0.045 0.000 0.759 240 G HN 0.637 nan 8.290 nan 0.000 0.550 241 A N 0.083 122.944 122.820 0.068 0.000 1.969 241 A HA 0.018 4.337 4.320 -0.000 0.000 0.218 241 A C 1.742 179.424 177.584 0.163 0.000 1.169 241 A CA 0.857 52.948 52.037 0.090 0.000 0.635 241 A CB -0.427 18.613 19.000 0.068 0.000 0.810 241 A HN 0.474 nan 8.150 nan 0.000 0.445 242 Y N 0.195 120.492 120.300 -0.005 0.000 2.524 242 Y HA 0.412 4.962 4.550 -0.000 0.000 0.266 242 Y C 0.356 176.253 175.900 -0.005 0.000 1.180 242 Y CA -0.739 57.359 58.100 -0.004 0.000 1.244 242 Y CB 0.025 38.478 38.460 -0.012 0.000 1.125 242 Y HN 0.337 nan 8.280 nan 0.000 0.524 243 M N 0.053 119.650 119.600 -0.004 0.000 2.383 243 M HA 0.555 5.035 4.480 -0.000 0.000 0.325 243 M C -0.727 175.535 176.300 -0.064 0.000 1.092 243 M CA -0.616 54.640 55.300 -0.074 0.000 0.961 243 M CB 2.112 34.690 32.600 -0.037 0.000 1.672 243 M HN -0.152 nan 8.290 nan 0.000 0.438 244 T N 1.032 115.532 114.554 -0.090 0.000 2.956 244 T HA 0.639 4.988 4.350 -0.000 0.000 0.312 244 T C 0.560 175.222 174.700 -0.064 0.000 1.151 244 T CA 0.617 62.679 62.100 -0.063 0.000 1.024 244 T CB 1.559 70.392 68.868 -0.058 0.000 1.140 244 T HN 1.283 nan 8.240 nan 0.000 0.473 245 G N 3.152 111.923 108.800 -0.048 0.000 2.162 245 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.260 245 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.260 245 G C 0.039 174.906 174.900 -0.056 0.000 0.976 245 G CA 0.277 45.350 45.100 -0.045 0.000 0.655 245 G HN 0.852 nan 8.290 nan 0.000 0.533 246 N N -0.568 118.094 118.700 -0.064 0.000 2.525 246 N HA 0.429 5.169 4.740 -0.000 0.000 0.271 246 N C -0.357 175.089 175.510 -0.106 0.000 1.194 246 N CA -0.033 52.971 53.050 -0.077 0.000 0.964 246 N CB 1.436 39.883 38.487 -0.067 0.000 1.126 246 N HN 0.047 nan 8.380 nan 0.000 0.452 247 V N 3.756 123.586 119.914 -0.140 0.000 2.380 247 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 247 V C -0.234 175.742 176.094 -0.196 0.000 1.015 247 V CA -0.493 61.669 62.300 -0.229 0.000 0.834 247 V CB 0.768 32.392 31.823 -0.332 0.000 1.009 247 V HN 0.536 nan 8.190 nan 0.000 0.428 248 I N 6.896 127.366 120.570 -0.166 0.000 2.354 248 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 248 I C -2.493 173.556 176.117 -0.115 0.000 1.007 248 I CA -2.025 59.200 61.300 -0.125 0.000 1.167 248 I CB 2.128 40.082 38.000 -0.077 0.000 1.320 248 I HN 0.369 nan 8.210 nan 0.000 0.458 249 P HA 0.199 nan 4.420 nan 0.000 0.271 249 P C -0.463 176.843 177.300 0.010 0.000 1.216 249 P CA -0.066 62.987 63.100 -0.079 0.000 0.771 249 P CB 0.951 32.521 31.700 -0.216 0.000 0.864 250 I N 3.544 124.165 120.570 0.085 0.000 2.623 250 I HA 0.254 4.424 4.170 -0.000 0.000 0.275 250 I C -0.446 175.810 176.117 0.233 0.000 1.108 250 I CA -0.164 61.233 61.300 0.161 0.000 1.120 250 I CB 0.593 38.696 38.000 0.172 0.000 1.249 250 I HN 0.298 nan 8.210 nan 0.000 0.500 251 D N 3.568 124.075 120.400 0.179 0.000 2.523 251 D HA 0.158 4.798 4.640 -0.000 0.000 0.269 251 D C 1.017 177.403 176.300 0.143 0.000 1.374 251 D CA 0.509 54.607 54.000 0.163 0.000 0.820 251 D CB 0.459 41.399 40.800 0.234 0.000 1.211 251 D HN 0.602 nan 8.370 nan 0.000 0.502 252 G N 0.483 109.352 108.800 0.115 0.000 2.155 252 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.257 252 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.257 252 G C 1.246 176.210 174.900 0.107 0.000 0.983 252 G CA 0.741 45.895 45.100 0.090 0.000 0.676 252 G HN 1.463 nan 8.290 nan 0.000 0.528 253 G N -1.651 107.231 108.800 0.136 0.000 2.157 253 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.239 253 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.239 253 G C 0.955 175.828 174.900 -0.045 0.000 0.982 253 G CA 0.903 46.009 45.100 0.010 0.000 0.650 253 G HN 1.392 nan 8.290 nan 0.000 0.527 254 F N 1.914 121.854 119.950 -0.018 0.000 2.126 254 F HA -0.103 4.423 4.527 -0.000 0.000 0.299 254 F C 2.566 178.350 175.800 -0.027 0.000 1.096 254 F CA 2.654 60.650 58.000 -0.008 0.000 1.255 254 F CB -0.266 38.759 39.000 0.042 0.000 0.997 254 F HN 0.569 nan 8.300 nan 0.000 0.479 255 H N -1.155 117.986 119.070 0.118 0.000 2.518 255 H HA 0.035 4.591 4.556 -0.000 0.000 0.289 255 H C 0.907 176.211 175.328 -0.039 0.000 1.051 255 H CA 0.742 56.816 56.048 0.044 0.000 1.280 255 H CB -0.834 28.979 29.762 0.086 0.000 1.380 255 H HN 0.280 nan 8.280 nan 0.000 0.566 256 L N 0.000 120.845 121.223 -0.631 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.598 54.840 -0.404 0.000 0.813 256 L CB 0.000 41.821 42.059 -0.397 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502