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 3myb_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPLLLQDRDE RGVVTLTLNR PQAFNALSEA MLAALGEAFG TLAEDESVRA DATA SEQUENCE VVLAASGKAF CAGHDLKEMR AEPSREYYEK LFARCTDVML AIQRLPAPVI DATA SEQUENCE ARVHGIATAA GCQLVAMCDL AVATRDARFA VSGINVGLFC STPGVALSRN DATA SEQUENCE VGRKAAFEML VTGEFVSADD AKGLGLVNRV VAPKALDDEI EAMVSKIVAK DATA SEQUENCE PRAAVAMGKA LFYRQIETDI ESAYADAGTT MACNMMDPSA LEGVSAFLEK DATA SEQUENCE RRPEWHTPQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.588 176.600 -0.019 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 4 P HA 0.139 nan 4.420 nan 0.000 0.269 4 P C 0.575 177.861 177.300 -0.022 0.000 1.209 4 P CA -0.207 62.881 63.100 -0.020 0.000 0.776 4 P CB 0.568 32.255 31.700 -0.022 0.000 0.876 5 L N 0.532 121.743 121.223 -0.020 0.000 2.275 5 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 5 L C 0.773 177.628 176.870 -0.026 0.000 1.119 5 L CA 0.816 55.643 54.840 -0.021 0.000 0.790 5 L CB -0.257 41.794 42.059 -0.013 0.000 0.919 5 L HN 0.328 nan 8.230 nan 0.000 0.443 6 L N 0.180 121.386 121.223 -0.028 0.000 2.441 6 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 6 L C -0.676 176.171 176.870 -0.040 0.000 0.973 6 L CA -0.226 54.592 54.840 -0.036 0.000 0.842 6 L CB 1.551 43.589 42.059 -0.036 0.000 1.239 6 L HN -0.156 nan 8.230 nan 0.000 0.406 7 L N 4.067 125.266 121.223 -0.040 0.000 2.375 7 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 7 L C -0.175 176.666 176.870 -0.048 0.000 1.107 7 L CA -0.274 54.543 54.840 -0.039 0.000 0.806 7 L CB 1.303 43.343 42.059 -0.033 0.000 1.146 7 L HN 0.665 nan 8.230 nan 0.000 0.447 8 Q N 2.212 121.984 119.800 -0.048 0.000 2.274 8 Q HA 0.352 4.692 4.340 -0.000 0.000 0.268 8 Q C -1.938 174.037 176.000 -0.042 0.000 1.015 8 Q CA -0.604 55.165 55.803 -0.057 0.000 0.775 8 Q CB 2.092 30.787 28.738 -0.073 0.000 1.256 8 Q HN 0.560 nan 8.270 nan 0.000 0.442 9 D N 2.947 123.325 120.400 -0.037 0.000 2.671 9 D HA 0.470 5.110 4.640 -0.000 0.000 0.232 9 D C -1.155 175.131 176.300 -0.024 0.000 1.114 9 D CA -0.520 53.465 54.000 -0.026 0.000 0.858 9 D CB 2.188 42.976 40.800 -0.019 0.000 1.544 9 D HN 0.469 nan 8.370 nan 0.000 0.471 10 R N 1.358 121.848 120.500 -0.017 0.000 2.604 10 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 10 R C -1.202 175.095 176.300 -0.006 0.000 1.020 10 R CA -0.591 55.501 56.100 -0.013 0.000 0.899 10 R CB 1.573 31.863 30.300 -0.016 0.000 1.205 10 R HN 0.468 nan 8.270 nan 0.000 0.450 11 D N 1.878 122.277 120.400 -0.001 0.000 2.529 11 D HA 0.081 4.721 4.640 -0.000 0.000 0.273 11 D C 0.169 176.472 176.300 0.006 0.000 1.197 11 D CA -0.431 53.571 54.000 0.003 0.000 1.070 11 D CB 0.684 41.488 40.800 0.007 0.000 1.134 11 D HN 0.452 nan 8.370 nan 0.000 0.590 12 E N -1.626 118.579 120.200 0.009 0.000 2.489 12 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 12 E C 1.104 177.714 176.600 0.017 0.000 1.057 12 E CA 0.226 56.633 56.400 0.012 0.000 0.866 12 E CB -0.011 29.697 29.700 0.012 0.000 0.916 12 E HN 0.343 nan 8.360 nan 0.000 0.500 13 R N -1.328 119.183 120.500 0.018 0.000 2.334 13 R HA 0.225 4.565 4.340 -0.000 0.000 0.216 13 R C 0.863 177.175 176.300 0.020 0.000 0.905 13 R CA 0.534 56.648 56.100 0.023 0.000 1.064 13 R CB 0.647 30.962 30.300 0.025 0.000 1.046 13 R HN 0.137 nan 8.270 nan 0.000 0.508 14 G N 1.139 109.948 108.800 0.014 0.000 2.137 14 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 14 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 14 G C -0.016 174.890 174.900 0.010 0.000 1.002 14 G CA -0.066 45.040 45.100 0.011 0.000 0.702 14 G HN 0.129 nan 8.290 nan 0.000 0.515 15 V N 0.972 120.893 119.914 0.010 0.000 2.385 15 V HA 0.510 4.630 4.120 -0.000 0.000 0.269 15 V C 0.716 176.812 176.094 0.003 0.000 1.043 15 V CA -0.703 61.604 62.300 0.011 0.000 0.906 15 V CB 1.619 33.452 31.823 0.016 0.000 0.995 15 V HN 0.231 nan 8.190 nan 0.000 0.467 16 V N 4.464 124.377 119.914 -0.002 0.000 2.407 16 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 16 V C 0.468 176.552 176.094 -0.016 0.000 1.037 16 V CA -0.217 62.071 62.300 -0.020 0.000 0.900 16 V CB 1.864 33.660 31.823 -0.045 0.000 0.983 16 V HN 0.914 nan 8.190 nan 0.000 0.459 17 T N 6.977 121.519 114.554 -0.019 0.000 2.756 17 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 17 T C -0.299 174.382 174.700 -0.032 0.000 0.985 17 T CA -0.233 61.861 62.100 -0.009 0.000 0.955 17 T CB 0.482 69.351 68.868 0.002 0.000 0.930 17 T HN 0.346 nan 8.240 nan 0.000 0.451 18 L N 3.676 124.876 121.223 -0.037 0.000 2.272 18 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 18 L C 0.282 177.142 176.870 -0.017 0.000 1.032 18 L CA -0.637 54.165 54.840 -0.063 0.000 0.810 18 L CB 1.119 43.094 42.059 -0.140 0.000 1.205 18 L HN 0.560 nan 8.230 nan 0.000 0.422 19 T N 4.393 118.930 114.554 -0.028 0.000 2.809 19 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 19 T C 0.158 174.834 174.700 -0.041 0.000 1.015 19 T CA -0.581 61.506 62.100 -0.022 0.000 0.954 19 T CB 0.669 69.523 68.868 -0.023 0.000 0.950 19 T HN 0.303 nan 8.240 nan 0.000 0.450 20 L N 3.651 124.836 121.223 -0.062 0.000 2.601 20 L HA 0.139 4.479 4.340 -0.000 0.000 0.277 20 L C 0.912 177.747 176.870 -0.058 0.000 1.219 20 L CA -0.012 54.780 54.840 -0.080 0.000 0.915 20 L CB -0.064 41.900 42.059 -0.159 0.000 1.160 20 L HN 0.583 nan 8.230 nan 0.000 0.494 21 N N 2.959 121.631 118.700 -0.047 0.000 2.642 21 N HA 0.193 4.933 4.740 -0.000 0.000 0.308 21 N C -0.670 174.816 175.510 -0.040 0.000 1.914 21 N CA -0.347 52.679 53.050 -0.039 0.000 0.893 21 N CB 0.441 38.907 38.487 -0.035 0.000 1.322 21 N HN 0.435 nan 8.380 nan 0.000 0.490 22 R N 0.792 121.265 120.500 -0.045 0.000 2.868 22 R HA 0.284 4.624 4.340 -0.000 0.000 0.289 22 R C -1.752 174.497 176.300 -0.084 0.000 1.443 22 R CA -1.400 54.666 56.100 -0.057 0.000 1.651 22 R CB 1.102 31.374 30.300 -0.047 0.000 1.242 22 R HN 0.238 nan 8.270 nan 0.000 0.621 23 P HA -0.200 nan 4.420 nan 0.000 0.216 23 P C 0.705 177.863 177.300 -0.237 0.000 1.150 23 P CA 1.232 64.279 63.100 -0.087 0.000 0.837 23 P CB 0.456 32.127 31.700 -0.050 0.000 0.786 24 Q N -0.502 119.138 119.800 -0.267 0.000 2.311 24 Q HA 0.080 4.420 4.340 -0.000 0.000 0.203 24 Q C 1.958 177.579 176.000 -0.631 0.000 0.954 24 Q CA 1.103 56.657 55.803 -0.416 0.000 0.885 24 Q CB -0.637 27.963 28.738 -0.230 0.000 0.963 24 Q HN 0.242 nan 8.270 nan 0.000 0.471 25 A N -0.474 122.108 122.820 -0.395 0.000 2.337 25 A HA 0.184 4.504 4.320 -0.000 0.000 0.227 25 A C -0.327 177.174 177.584 -0.138 0.000 1.259 25 A CA -0.413 51.465 52.037 -0.266 0.000 0.870 25 A CB -0.471 18.478 19.000 -0.087 0.000 0.927 25 A HN 0.255 nan 8.150 nan 0.000 0.497 26 F N -0.854 119.097 119.950 0.002 0.000 3.091 26 F HA -0.239 4.288 4.527 -0.000 0.000 0.288 26 F C 0.608 176.390 175.800 -0.030 0.000 0.907 26 F CA 0.574 58.571 58.000 -0.006 0.000 1.028 26 F CB -2.787 36.215 39.000 0.004 0.000 1.022 26 F HN 0.548 nan 8.300 nan 0.000 0.665 27 N N -2.547 116.180 118.700 0.045 0.000 2.725 27 N HA -0.183 4.556 4.740 -0.000 0.000 0.249 27 N C 0.516 176.020 175.510 -0.009 0.000 1.103 27 N CA 0.882 53.924 53.050 -0.014 0.000 0.707 27 N CB -1.138 37.306 38.487 -0.071 0.000 1.043 27 N HN 0.844 nan 8.380 nan 0.000 0.553 28 A N 0.216 123.057 122.820 0.035 0.000 2.520 28 A HA 0.251 4.571 4.320 -0.000 0.000 0.235 28 A C 1.128 178.721 177.584 0.014 0.000 1.065 28 A CA 0.062 52.123 52.037 0.041 0.000 0.764 28 A CB 0.224 19.276 19.000 0.085 0.000 1.002 28 A HN 0.347 nan 8.150 nan 0.000 0.502 29 L N 3.509 124.726 121.223 -0.010 0.000 2.480 29 L HA 0.105 4.445 4.340 -0.000 0.000 0.243 29 L C 1.103 178.001 176.870 0.046 0.000 1.315 29 L CA -0.324 54.495 54.840 -0.035 0.000 1.231 29 L CB -1.207 40.756 42.059 -0.161 0.000 1.444 29 L HN 0.869 nan 8.230 nan 0.000 0.409 30 S N -1.101 114.642 115.700 0.072 0.000 2.598 30 S HA 0.036 4.506 4.470 -0.000 0.000 0.256 30 S C 1.192 175.854 174.600 0.103 0.000 1.350 30 S CA -0.612 57.653 58.200 0.108 0.000 0.984 30 S CB 1.162 64.408 63.200 0.076 0.000 0.930 30 S HN 0.426 nan 8.310 nan 0.000 0.577 31 E N 1.034 121.304 120.200 0.116 0.000 2.085 31 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 31 E C 2.375 179.012 176.600 0.062 0.000 0.994 31 E CA 1.560 58.015 56.400 0.093 0.000 0.801 31 E CB -0.825 28.934 29.700 0.099 0.000 0.743 31 E HN 0.811 nan 8.360 nan 0.000 0.453 32 A N 0.888 123.740 122.820 0.053 0.000 1.969 32 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 32 A C 2.148 179.749 177.584 0.029 0.000 1.169 32 A CA 1.556 53.614 52.037 0.035 0.000 0.635 32 A CB -0.352 18.664 19.000 0.026 0.000 0.810 32 A HN 0.200 nan 8.150 nan 0.000 0.445 33 M N -0.147 119.470 119.600 0.029 0.000 2.132 33 M HA 0.009 4.489 4.480 -0.000 0.000 0.263 33 M C 1.789 178.106 176.300 0.028 0.000 1.065 33 M CA 1.554 56.865 55.300 0.019 0.000 1.122 33 M CB -0.617 31.989 32.600 0.010 0.000 1.365 33 M HN 0.333 nan 8.290 nan 0.000 0.411 34 L N -0.320 120.925 121.223 0.037 0.000 2.046 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 34 L C 2.563 179.463 176.870 0.051 0.000 1.077 34 L CA 1.200 56.067 54.840 0.045 0.000 0.747 34 L CB -1.159 40.931 42.059 0.053 0.000 0.896 34 L HN 0.451 nan 8.230 nan 0.000 0.432 35 A N -0.021 122.824 122.820 0.043 0.000 1.902 35 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 35 A C 2.545 180.150 177.584 0.037 0.000 1.181 35 A CA 1.725 53.785 52.037 0.038 0.000 0.623 35 A CB -0.726 18.291 19.000 0.030 0.000 0.818 35 A HN 0.398 nan 8.150 nan 0.000 0.443 36 A N -0.241 122.596 122.820 0.028 0.000 1.877 36 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 36 A C 2.192 179.792 177.584 0.026 0.000 1.186 36 A CA 1.564 53.611 52.037 0.016 0.000 0.620 36 A CB -0.661 18.341 19.000 0.003 0.000 0.822 36 A HN 0.471 nan 8.150 nan 0.000 0.443 37 L N -0.699 120.560 121.223 0.060 0.000 2.046 37 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 37 L C 2.869 179.868 176.870 0.214 0.000 1.077 37 L CA 1.151 56.075 54.840 0.140 0.000 0.747 37 L CB -0.850 41.318 42.059 0.181 0.000 0.896 37 L HN 0.502 nan 8.230 nan 0.000 0.432 38 G N -0.771 108.116 108.800 0.146 0.000 2.446 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 38 G C 1.537 176.504 174.900 0.112 0.000 1.168 38 G CA 0.631 45.811 45.100 0.133 0.000 0.771 38 G HN 0.293 nan 8.290 nan 0.000 0.551 39 E N 1.044 121.282 120.200 0.064 0.000 2.072 39 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 39 E C 2.833 179.440 176.600 0.012 0.000 0.985 39 E CA 1.139 57.560 56.400 0.034 0.000 0.801 39 E CB -0.339 29.370 29.700 0.015 0.000 0.750 39 E HN 0.286 nan 8.360 nan 0.000 0.452 40 A N 0.228 123.032 122.820 -0.026 0.000 1.877 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 40 A C 2.077 179.563 177.584 -0.163 0.000 1.186 40 A CA 1.276 53.230 52.037 -0.138 0.000 0.620 40 A CB -0.953 17.896 19.000 -0.252 0.000 0.822 40 A HN 0.262 nan 8.150 nan 0.000 0.443 41 F N 0.479 120.431 119.950 0.004 0.000 2.186 41 F HA 0.005 4.532 4.527 0.000 0.000 0.299 41 F C 2.639 178.441 175.800 0.004 0.000 1.090 41 F CA 0.955 58.957 58.000 0.004 0.000 1.307 41 F CB -0.869 38.133 39.000 0.003 0.000 1.019 41 F HN 0.278 nan 8.300 nan 0.000 0.489 42 G N -0.868 108.031 108.800 0.165 0.000 2.440 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 42 G C 1.748 176.681 174.900 0.056 0.000 1.154 42 G CA 1.607 46.763 45.100 0.093 0.000 0.767 42 G HN 0.300 nan 8.290 nan 0.000 0.552 43 T N 1.237 115.809 114.554 0.030 0.000 2.777 43 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 43 T C 2.444 177.150 174.700 0.009 0.000 1.040 43 T CA 0.853 62.958 62.100 0.008 0.000 1.141 43 T CB -0.197 68.663 68.868 -0.014 0.000 0.868 43 T HN 0.148 nan 8.240 nan 0.000 0.444 44 L N 0.852 122.077 121.223 0.003 0.000 2.131 44 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 44 L C 2.967 179.865 176.870 0.047 0.000 1.092 44 L CA 1.016 55.862 54.840 0.009 0.000 0.759 44 L CB -0.613 41.434 42.059 -0.021 0.000 0.903 44 L HN 0.231 nan 8.230 nan 0.000 0.435 45 A N -0.511 122.353 122.820 0.073 0.000 2.019 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 45 A C 2.009 179.620 177.584 0.044 0.000 1.164 45 A CA 1.290 53.369 52.037 0.071 0.000 0.644 45 A CB -0.207 18.839 19.000 0.078 0.000 0.805 45 A HN 0.338 nan 8.150 nan 0.000 0.449 46 E N 0.105 120.326 120.200 0.034 0.000 2.479 46 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 46 E C -0.541 176.070 176.600 0.019 0.000 1.049 46 E CA 0.121 56.536 56.400 0.024 0.000 0.870 46 E CB 0.034 29.746 29.700 0.020 0.000 0.944 46 E HN 0.508 nan 8.360 nan 0.000 0.492 47 D N 1.021 121.433 120.400 0.019 0.000 2.454 47 D HA 0.091 4.731 4.640 -0.000 0.000 0.225 47 D C 0.471 176.780 176.300 0.015 0.000 1.081 47 D CA -0.186 53.822 54.000 0.013 0.000 0.864 47 D CB 0.656 41.460 40.800 0.008 0.000 1.040 47 D HN -0.133 nan 8.370 nan 0.000 0.517 48 E N 0.948 121.156 120.200 0.013 0.000 2.409 48 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 48 E C 1.542 178.148 176.600 0.009 0.000 1.024 48 E CA 0.504 56.911 56.400 0.011 0.000 0.861 48 E CB 0.243 29.949 29.700 0.009 0.000 0.788 48 E HN 0.461 nan 8.360 nan 0.000 0.521 49 S N -0.031 115.674 115.700 0.009 0.000 2.527 49 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 49 S C 0.971 175.577 174.600 0.009 0.000 0.985 49 S CA -0.276 57.929 58.200 0.009 0.000 0.921 49 S CB 0.020 63.225 63.200 0.009 0.000 0.772 49 S HN -0.085 nan 8.310 nan 0.000 0.529 50 V N 3.374 123.294 119.914 0.010 0.000 2.521 50 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 50 V C 1.230 177.333 176.094 0.015 0.000 1.034 50 V CA -0.204 62.103 62.300 0.012 0.000 1.045 50 V CB 0.694 32.526 31.823 0.016 0.000 0.974 50 V HN 0.394 nan 8.190 nan 0.000 0.480 51 R N 3.001 123.509 120.500 0.014 0.000 2.225 51 R HA 0.535 4.875 4.340 -0.000 0.000 0.194 51 R C 0.339 176.649 176.300 0.018 0.000 0.957 51 R CA 0.818 56.925 56.100 0.011 0.000 1.042 51 R CB 0.416 30.721 30.300 0.009 0.000 1.004 51 R HN 0.768 nan 8.270 nan 0.000 0.509 52 A N -0.140 122.696 122.820 0.026 0.000 2.599 52 A HA 0.572 4.892 4.320 -0.000 0.000 0.294 52 A C -1.492 176.119 177.584 0.045 0.000 1.055 52 A CA -0.553 51.507 52.037 0.037 0.000 0.683 52 A CB 1.512 20.530 19.000 0.030 0.000 1.278 52 A HN -0.117 nan 8.150 nan 0.000 0.412 53 V N 1.132 121.088 119.914 0.070 0.000 2.540 53 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 53 V C -0.460 175.689 176.094 0.092 0.000 1.035 53 V CA -0.629 61.717 62.300 0.076 0.000 0.873 53 V CB 1.716 33.613 31.823 0.122 0.000 0.992 53 V HN 0.769 nan 8.190 nan 0.000 0.428 54 V N 5.806 125.765 119.914 0.074 0.000 2.370 54 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 54 V C -0.286 175.878 176.094 0.117 0.000 1.029 54 V CA -0.506 61.849 62.300 0.092 0.000 0.870 54 V CB 1.522 33.386 31.823 0.068 0.000 0.984 54 V HN 0.648 nan 8.190 nan 0.000 0.451 55 L N 6.135 127.467 121.223 0.181 0.000 2.264 55 L HA 0.801 5.141 4.340 -0.000 0.000 0.287 55 L C 0.293 177.346 176.870 0.305 0.000 1.039 55 L CA 0.317 55.297 54.840 0.234 0.000 0.829 55 L CB 0.438 42.689 42.059 0.321 0.000 1.211 55 L HN 0.752 nan 8.230 nan 0.000 0.427 56 A N 4.054 126.995 122.820 0.203 0.000 2.373 56 A HA 1.031 5.351 4.320 -0.000 0.000 0.291 56 A C -0.883 176.763 177.584 0.103 0.000 1.171 56 A CA -0.101 52.064 52.037 0.214 0.000 0.922 56 A CB 1.395 20.456 19.000 0.101 0.000 1.400 56 A HN 1.102 nan 8.150 nan 0.000 0.474 57 A N -0.217 122.662 122.820 0.100 0.000 2.566 57 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 57 A C -0.150 177.456 177.584 0.036 0.000 1.059 57 A CA 0.192 52.249 52.037 0.033 0.000 0.691 57 A CB 0.696 19.670 19.000 -0.044 0.000 1.282 57 A HN 2.142 nan 8.150 nan 0.000 0.401 58 S N 1.250 116.958 115.700 0.013 0.000 2.617 58 S HA 0.755 5.225 4.470 -0.000 0.000 0.269 58 S C 0.847 175.499 174.600 0.086 0.000 1.292 58 S CA 0.648 58.850 58.200 0.003 0.000 1.010 58 S CB 0.882 64.074 63.200 -0.014 0.000 0.944 58 S HN 2.808 nan 8.310 nan 0.000 0.536 59 G N 1.239 110.082 108.800 0.071 0.000 2.598 59 G HA2 0.012 3.972 3.960 -0.000 0.000 0.244 59 G HA3 0.012 3.972 3.960 -0.000 0.000 0.244 59 G C 0.584 175.650 174.900 0.278 0.000 1.302 59 G CA 0.756 45.931 45.100 0.126 0.000 0.903 59 G HN 1.571 nan 8.290 nan 0.000 0.575 60 K N -0.837 119.720 120.400 0.262 0.000 2.296 60 K HA 0.751 5.071 4.320 -0.000 0.000 0.200 60 K C 1.508 178.197 176.600 0.148 0.000 1.048 60 K CA 2.397 58.827 56.287 0.238 0.000 0.966 60 K CB -0.159 32.465 32.500 0.206 0.000 0.754 60 K HN 2.341 nan 8.250 nan 0.000 0.466 61 A N -1.008 121.934 122.820 0.203 0.000 2.311 61 A HA 0.697 5.016 4.320 -0.000 0.000 0.334 61 A C 0.629 178.212 177.584 -0.003 0.000 1.139 61 A CA -0.573 51.479 52.037 0.026 0.000 0.830 61 A CB 0.652 19.734 19.000 0.137 0.000 1.234 61 A HN 0.329 nan 8.150 nan 0.000 0.483 62 F N 1.052 120.861 119.950 -0.235 0.000 2.037 62 F HA 0.201 4.728 4.527 -0.000 0.000 0.291 62 F C 0.790 176.612 175.800 0.037 0.000 1.137 62 F CA 1.228 59.186 58.000 -0.070 0.000 1.178 62 F CB 0.052 38.977 39.000 -0.125 0.000 0.995 62 F HN 0.643 nan 8.300 nan 0.000 0.472 63 C N 0.291 119.597 119.300 0.010 0.000 2.947 63 C HA 0.622 5.082 4.460 -0.000 0.000 0.401 63 C C 0.875 175.902 174.990 0.061 0.000 1.019 63 C CA -0.499 58.493 59.018 -0.043 0.000 1.230 63 C CB 0.193 27.835 27.740 -0.163 0.000 1.644 63 C HN 0.677 nan 8.230 nan 0.000 0.523 64 A N 3.600 126.464 122.820 0.072 0.000 2.206 64 A HA 0.551 4.871 4.320 -0.000 0.000 0.211 64 A C 1.531 179.146 177.584 0.053 0.000 1.158 64 A CA 1.828 53.907 52.037 0.069 0.000 0.761 64 A CB -0.771 18.306 19.000 0.130 0.000 0.801 64 A HN 2.746 nan 8.150 nan 0.000 0.473 65 G N -1.387 107.434 108.800 0.034 0.000 2.482 65 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 65 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 65 G C -0.293 174.613 174.900 0.010 0.000 1.271 65 G CA -0.174 44.929 45.100 0.004 0.000 0.944 65 G HN 0.521 nan 8.290 nan 0.000 0.568 66 H N 1.324 120.435 119.070 0.068 0.000 2.913 66 H HA 0.170 4.726 4.556 0.000 0.000 0.365 66 H C 0.117 175.510 175.328 0.108 0.000 1.155 66 H CA 0.979 57.093 56.048 0.110 0.000 1.417 66 H CB 0.678 30.539 29.762 0.165 0.000 1.386 66 H HN 0.509 nan 8.280 nan 0.000 0.614 67 D N 3.033 123.590 120.400 0.262 0.000 2.374 67 D HA 0.005 4.645 4.640 -0.000 0.000 0.240 67 D C 1.243 177.659 176.300 0.192 0.000 1.229 67 D CA -0.155 53.956 54.000 0.185 0.000 0.895 67 D CB 0.394 41.284 40.800 0.150 0.000 1.046 67 D HN 0.442 nan 8.370 nan 0.000 0.498 68 L N 3.694 125.012 121.223 0.159 0.000 2.093 68 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 68 L C 2.564 179.506 176.870 0.120 0.000 1.085 68 L CA 0.842 55.766 54.840 0.140 0.000 0.755 68 L CB -0.236 41.886 42.059 0.106 0.000 0.904 68 L HN 0.380 nan 8.230 nan 0.000 0.435 69 K N 0.611 121.071 120.400 0.099 0.000 2.026 69 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 69 K C 2.067 178.710 176.600 0.072 0.000 1.048 69 K CA 1.843 58.174 56.287 0.073 0.000 0.929 69 K CB -0.007 32.528 32.500 0.058 0.000 0.713 69 K HN 0.253 nan 8.250 nan 0.000 0.439 70 E N 0.319 120.575 120.200 0.093 0.000 2.047 70 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 70 E C 2.033 178.696 176.600 0.106 0.000 0.987 70 E CA 1.657 58.110 56.400 0.089 0.000 0.799 70 E CB -0.091 29.682 29.700 0.122 0.000 0.752 70 E HN 0.470 nan 8.360 nan 0.000 0.449 71 M N -0.348 119.375 119.600 0.205 0.000 2.319 71 M HA 0.064 4.544 4.480 -0.000 0.000 0.265 71 M C 1.970 178.440 176.300 0.283 0.000 1.068 71 M CA 1.350 56.855 55.300 0.343 0.000 1.118 71 M CB 0.019 32.883 32.600 0.441 0.000 1.395 71 M HN -0.163 nan 8.290 nan 0.000 0.435 72 R N 1.093 121.697 120.500 0.175 0.000 2.236 72 R HA 0.287 4.627 4.340 -0.000 0.000 0.208 72 R C 1.944 178.272 176.300 0.047 0.000 1.036 72 R CA 1.214 57.397 56.100 0.138 0.000 1.001 72 R CB -0.906 29.450 30.300 0.093 0.000 0.896 72 R HN 0.563 nan 8.270 nan 0.000 0.464 73 A N -0.020 122.787 122.820 -0.023 0.000 1.898 73 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 73 A C 0.419 177.936 177.584 -0.112 0.000 1.181 73 A CA 1.168 53.167 52.037 -0.064 0.000 0.620 73 A CB 0.002 18.955 19.000 -0.078 0.000 0.819 73 A HN 0.212 nan 8.150 nan 0.000 0.442 74 E N 0.178 120.244 120.200 -0.223 0.000 2.914 74 E HA 0.281 4.631 4.350 -0.000 0.000 0.246 74 E C -2.894 173.498 176.600 -0.346 0.000 1.146 74 E CA -1.870 54.372 56.400 -0.263 0.000 0.803 74 E CB 1.066 30.577 29.700 -0.315 0.000 1.409 74 E HN 0.314 nan 8.360 nan 0.000 0.392 75 P HA 0.167 nan 4.420 nan 0.000 0.276 75 P C -0.456 176.789 177.300 -0.091 0.000 1.235 75 P CA -0.096 62.966 63.100 -0.064 0.000 0.772 75 P CB 0.991 32.809 31.700 0.197 0.000 0.871 76 S N 1.712 117.301 115.700 -0.185 0.000 2.547 76 S HA 0.425 4.895 4.470 -0.000 0.000 0.270 76 S C 0.798 175.399 174.600 0.002 0.000 1.150 76 S CA -0.827 57.343 58.200 -0.050 0.000 0.850 76 S CB 2.196 65.353 63.200 -0.071 0.000 1.118 76 S HN 0.220 nan 8.310 nan 0.000 0.461 77 R N 1.474 122.021 120.500 0.079 0.000 2.083 77 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 77 R C 1.952 178.269 176.300 0.029 0.000 1.137 77 R CA 2.501 58.665 56.100 0.108 0.000 0.951 77 R CB -0.979 29.365 30.300 0.074 0.000 0.851 77 R HN 0.907 nan 8.270 nan 0.000 0.434 78 E N -1.242 118.952 120.200 -0.010 0.000 2.077 78 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 78 E C 1.808 178.348 176.600 -0.100 0.000 0.989 78 E CA 1.378 57.755 56.400 -0.039 0.000 0.800 78 E CB -0.370 29.315 29.700 -0.024 0.000 0.746 78 E HN 0.510 nan 8.360 nan 0.000 0.452 79 Y N 0.194 120.337 120.300 -0.262 0.000 2.097 79 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 79 Y C 1.816 177.442 175.900 -0.457 0.000 1.152 79 Y CA 2.119 59.992 58.100 -0.377 0.000 1.136 79 Y CB -0.562 37.580 38.460 -0.530 0.000 0.975 79 Y HN 0.114 nan 8.280 nan 0.000 0.498 80 Y N 0.890 120.970 120.300 -0.367 0.000 2.242 80 Y HA -0.169 4.380 4.550 -0.000 0.000 0.291 80 Y C 2.480 177.878 175.900 -0.838 0.000 1.137 80 Y CA 1.420 59.022 58.100 -0.829 0.000 1.181 80 Y CB -0.747 37.383 38.460 -0.551 0.000 0.989 80 Y HN 0.195 nan 8.280 nan 0.000 0.527 81 E N 0.456 120.516 120.200 -0.234 0.000 2.058 81 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 81 E C 2.505 179.018 176.600 -0.146 0.000 0.997 81 E CA 1.974 58.314 56.400 -0.100 0.000 0.801 81 E CB -0.282 29.397 29.700 -0.035 0.000 0.746 81 E HN 0.568 nan 8.360 nan 0.000 0.450 82 K N 1.278 121.541 120.400 -0.229 0.000 2.057 82 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 82 K C 2.105 178.562 176.600 -0.238 0.000 1.050 82 K CA 1.309 57.477 56.287 -0.198 0.000 0.935 82 K CB -1.079 31.304 32.500 -0.194 0.000 0.715 82 K HN 0.075 nan 8.250 nan 0.000 0.439 83 L N -0.174 120.767 121.223 -0.471 0.000 2.017 83 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 83 L C 2.303 179.153 176.870 -0.034 0.000 1.073 83 L CA 1.980 56.585 54.840 -0.391 0.000 0.745 83 L CB -0.598 41.014 42.059 -0.745 0.000 0.894 83 L HN 0.350 nan 8.230 nan 0.000 0.432 84 F N 0.243 120.158 119.950 -0.059 0.000 2.186 84 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 84 F C 2.608 178.427 175.800 0.031 0.000 1.090 84 F CA 0.630 58.642 58.000 0.020 0.000 1.307 84 F CB -1.834 37.163 39.000 -0.005 0.000 1.019 84 F HN 0.221 nan 8.300 nan 0.000 0.489 85 A N 0.759 123.671 122.820 0.153 0.000 1.933 85 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 85 A C 2.302 179.927 177.584 0.068 0.000 1.175 85 A CA 1.944 54.032 52.037 0.085 0.000 0.628 85 A CB -0.725 18.297 19.000 0.036 0.000 0.814 85 A HN 0.357 nan 8.150 nan 0.000 0.444 86 R N -0.465 120.068 120.500 0.056 0.000 2.092 86 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 86 R C 2.032 178.377 176.300 0.075 0.000 1.119 86 R CA 1.908 58.037 56.100 0.049 0.000 0.970 86 R CB -1.710 28.604 30.300 0.024 0.000 0.864 86 R HN 0.426 nan 8.270 nan 0.000 0.440 87 C N 0.395 119.776 119.300 0.135 0.000 2.432 87 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 87 C C 2.443 177.470 174.990 0.062 0.000 1.249 87 C CA 1.684 60.771 59.018 0.114 0.000 1.725 87 C CB -1.142 26.727 27.740 0.216 0.000 2.028 87 C HN 0.698 nan 8.230 nan 0.000 0.477 88 T N 0.663 115.264 114.554 0.079 0.000 2.720 88 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 88 T C 1.291 175.993 174.700 0.003 0.000 1.037 88 T CA 2.066 64.187 62.100 0.034 0.000 1.144 88 T CB -0.462 68.433 68.868 0.045 0.000 0.864 88 T HN 0.592 nan 8.240 nan 0.000 0.444 89 D N 0.651 121.059 120.400 0.013 0.000 2.117 89 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 89 D C 2.224 178.510 176.300 -0.024 0.000 0.987 89 D CA 0.651 54.650 54.000 -0.003 0.000 0.829 89 D CB -0.478 40.329 40.800 0.012 0.000 0.961 89 D HN 0.222 nan 8.370 nan 0.000 0.460 90 V N 1.099 121.004 119.914 -0.016 0.000 2.427 90 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 90 V C 2.464 178.471 176.094 -0.145 0.000 1.051 90 V CA 1.123 63.396 62.300 -0.046 0.000 1.048 90 V CB -0.291 31.535 31.823 0.005 0.000 0.666 90 V HN 0.208 nan 8.190 nan 0.000 0.456 91 M N -0.702 118.834 119.600 -0.105 0.000 2.099 91 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 91 M C 2.232 178.429 176.300 -0.171 0.000 1.067 91 M CA 1.850 57.071 55.300 -0.132 0.000 1.124 91 M CB -1.008 31.548 32.600 -0.074 0.000 1.353 91 M HN 0.282 nan 8.290 nan 0.000 0.410 92 L N -0.236 120.910 121.223 -0.128 0.000 2.141 92 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 92 L C 2.740 179.513 176.870 -0.162 0.000 1.094 92 L CA 0.863 55.623 54.840 -0.134 0.000 0.763 92 L CB -0.917 41.093 42.059 -0.083 0.000 0.908 92 L HN 0.253 nan 8.230 nan 0.000 0.437 93 A N 0.499 123.219 122.820 -0.168 0.000 1.933 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 93 A C 2.219 179.597 177.584 -0.343 0.000 1.175 93 A CA 1.432 53.359 52.037 -0.184 0.000 0.628 93 A CB -0.597 18.334 19.000 -0.115 0.000 0.814 93 A HN 0.342 nan 8.150 nan 0.000 0.444 94 I N -0.823 119.416 120.570 -0.551 0.000 2.127 94 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 94 I C 2.800 178.731 176.117 -0.311 0.000 1.075 94 I CA 2.016 62.955 61.300 -0.602 0.000 1.334 94 I CB -0.330 37.342 38.000 -0.546 0.000 1.040 94 I HN 0.501 nan 8.210 nan 0.000 0.405 95 Q N 0.815 120.432 119.800 -0.305 0.000 2.297 95 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 95 Q C 1.995 177.829 176.000 -0.277 0.000 0.962 95 Q CA 1.122 56.692 55.803 -0.388 0.000 0.879 95 Q CB 0.171 28.609 28.738 -0.500 0.000 0.947 95 Q HN 0.414 nan 8.270 nan 0.000 0.462 96 R N -0.420 119.980 120.500 -0.167 0.000 2.334 96 R HA 0.141 4.481 4.340 -0.000 0.000 0.216 96 R C -0.116 176.176 176.300 -0.012 0.000 0.905 96 R CA -0.373 55.687 56.100 -0.067 0.000 1.064 96 R CB 0.240 30.508 30.300 -0.054 0.000 1.046 96 R HN 0.121 nan 8.270 nan 0.000 0.508 97 L N 2.894 124.109 121.223 -0.015 0.000 2.490 97 L HA 0.093 4.433 4.340 -0.000 0.000 0.274 97 L C -1.991 174.918 176.870 0.064 0.000 1.201 97 L CA -1.423 53.452 54.840 0.057 0.000 0.869 97 L CB 0.639 42.768 42.059 0.116 0.000 1.123 97 L HN -0.096 nan 8.230 nan 0.000 0.484 98 P HA 0.218 nan 4.420 nan 0.000 0.249 98 P C -1.103 176.227 177.300 0.050 0.000 1.593 98 P CA 0.176 63.309 63.100 0.055 0.000 0.896 98 P CB 0.126 31.852 31.700 0.042 0.000 1.581 99 A N -0.022 122.836 122.820 0.064 0.000 2.515 99 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 99 A C -3.072 174.553 177.584 0.068 0.000 1.059 99 A CA -2.168 49.902 52.037 0.055 0.000 0.698 99 A CB 0.953 19.987 19.000 0.057 0.000 1.289 99 A HN -0.177 nan 8.150 nan 0.000 0.404 100 P HA 0.313 nan 4.420 nan 0.000 0.268 100 P C -0.793 176.553 177.300 0.077 0.000 1.205 100 P CA 0.022 63.153 63.100 0.053 0.000 0.771 100 P CB 0.743 32.455 31.700 0.020 0.000 0.858 101 V N 4.905 124.871 119.914 0.086 0.000 2.409 101 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 101 V C 0.193 176.342 176.094 0.092 0.000 1.020 101 V CA -0.389 61.982 62.300 0.118 0.000 0.848 101 V CB 1.215 33.125 31.823 0.145 0.000 0.990 101 V HN 0.365 nan 8.190 nan 0.000 0.430 102 I N 4.050 124.677 120.570 0.095 0.000 2.362 102 I HA 0.657 4.827 4.170 -0.000 0.000 0.289 102 I C 0.587 176.764 176.117 0.100 0.000 0.994 102 I CA -0.521 60.824 61.300 0.074 0.000 1.158 102 I CB 1.753 39.786 38.000 0.056 0.000 1.315 102 I HN 0.664 nan 8.210 nan 0.000 0.451 103 A N 6.677 129.544 122.820 0.078 0.000 2.366 103 A HA 0.425 4.745 4.320 -0.000 0.000 0.272 103 A C 0.160 177.764 177.584 0.033 0.000 1.135 103 A CA -0.407 51.678 52.037 0.080 0.000 0.804 103 A CB 0.323 19.305 19.000 -0.031 0.000 1.064 103 A HN 0.819 nan 8.150 nan 0.000 0.499 104 R N 3.165 123.735 120.500 0.117 0.000 2.280 104 R HA 0.465 4.805 4.340 -0.000 0.000 0.326 104 R C -1.620 174.752 176.300 0.120 0.000 1.080 104 R CA -0.219 55.952 56.100 0.118 0.000 1.002 104 R CB 0.372 30.770 30.300 0.163 0.000 1.136 104 R HN 0.452 nan 8.270 nan 0.000 0.509 105 V N 6.486 126.373 119.914 -0.045 0.000 2.311 105 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 105 V C 0.847 176.947 176.094 0.010 0.000 1.022 105 V CA -0.654 61.532 62.300 -0.190 0.000 0.830 105 V CB 0.833 32.436 31.823 -0.367 0.000 1.012 105 V HN 0.817 nan 8.190 nan 0.000 0.452 106 H N 2.784 121.881 119.070 0.043 0.000 2.652 106 H HA 0.500 5.056 4.556 0.000 0.000 0.274 106 H C 0.372 175.701 175.328 0.002 0.000 1.021 106 H CA 0.516 56.583 56.048 0.032 0.000 1.187 106 H CB 1.372 31.175 29.762 0.067 0.000 1.505 106 H HN 0.627 nan 8.280 nan 0.000 0.530 107 G N 1.353 109.806 108.800 -0.577 0.000 2.650 107 G HA2 0.380 4.340 3.960 -0.000 0.000 0.310 107 G HA3 0.380 4.340 3.960 -0.000 0.000 0.310 107 G C -0.960 173.714 174.900 -0.376 0.000 1.270 107 G CA -0.524 44.303 45.100 -0.455 0.000 0.810 107 G HN 0.263 nan 8.290 nan 0.000 0.493 108 I N -0.666 119.724 120.570 -0.300 0.000 2.710 108 I HA 0.567 4.737 4.170 -0.000 0.000 0.286 108 I C 0.352 176.395 176.117 -0.124 0.000 1.181 108 I CA -0.231 60.921 61.300 -0.246 0.000 1.430 108 I CB 0.904 38.816 38.000 -0.147 0.000 1.367 108 I HN 0.760 nan 8.210 nan 0.000 0.577 109 A N 4.815 127.536 122.820 -0.165 0.000 2.363 109 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 109 A C -0.039 177.582 177.584 0.061 0.000 1.237 109 A CA -0.159 51.888 52.037 0.017 0.000 0.773 109 A CB 0.435 19.401 19.000 -0.057 0.000 1.153 109 A HN 0.939 nan 8.150 nan 0.000 0.473 110 T N -0.225 114.372 114.554 0.072 0.000 2.863 110 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 110 T C 0.618 175.321 174.700 0.004 0.000 1.009 110 T CA 0.451 62.560 62.100 0.016 0.000 0.989 110 T CB 1.442 70.294 68.868 -0.026 0.000 1.004 110 T HN 2.525 nan 8.240 nan 0.000 0.455 111 A N 2.693 125.491 122.820 -0.037 0.000 5.277 111 A HA -0.105 4.215 4.320 -0.000 0.000 0.304 111 A C 2.011 179.584 177.584 -0.017 0.000 1.976 111 A CA 1.689 53.697 52.037 -0.049 0.000 0.715 111 A CB -2.138 16.837 19.000 -0.043 0.000 1.275 111 A HN 2.347 nan 8.150 nan 0.000 0.367 112 A N -0.831 121.982 122.820 -0.011 0.000 2.125 112 A HA 0.296 4.616 4.320 -0.000 0.000 0.219 112 A C 2.631 180.221 177.584 0.009 0.000 1.156 112 A CA 2.150 54.168 52.037 -0.032 0.000 0.671 112 A CB -1.381 17.536 19.000 -0.140 0.000 0.794 112 A HN 2.342 nan 8.150 nan 0.000 0.459 113 G N -1.307 107.523 108.800 0.049 0.000 2.421 113 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 113 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 113 G C 1.658 176.695 174.900 0.227 0.000 1.143 113 G CA 1.109 46.299 45.100 0.150 0.000 0.784 113 G HN 0.541 nan 8.290 nan 0.000 0.541 114 C N -0.190 119.199 119.300 0.149 0.000 2.466 114 C HA 0.023 4.483 4.460 -0.000 0.000 0.278 114 C C 2.722 177.782 174.990 0.117 0.000 1.288 114 C CA 1.470 60.591 59.018 0.171 0.000 1.722 114 C CB -0.775 27.044 27.740 0.132 0.000 2.017 114 C HN 0.587 nan 8.230 nan 0.000 0.488 115 Q N -0.033 119.805 119.800 0.063 0.000 2.077 115 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 115 Q C 2.210 178.242 176.000 0.054 0.000 0.989 115 Q CA 2.044 57.866 55.803 0.033 0.000 0.853 115 Q CB -0.270 28.468 28.738 -0.000 0.000 0.907 115 Q HN 0.729 nan 8.270 nan 0.000 0.418 116 L N -0.264 121.020 121.223 0.102 0.000 2.012 116 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 116 L C 2.467 179.423 176.870 0.143 0.000 1.073 116 L CA 1.183 56.106 54.840 0.138 0.000 0.748 116 L CB -0.501 41.711 42.059 0.255 0.000 0.891 116 L HN 0.178 nan 8.230 nan 0.000 0.431 117 V N -0.026 119.981 119.914 0.156 0.000 2.287 117 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 117 V C 2.714 178.825 176.094 0.029 0.000 1.053 117 V CA 1.906 64.245 62.300 0.064 0.000 1.027 117 V CB -1.021 30.843 31.823 0.068 0.000 0.646 117 V HN 0.516 nan 8.190 nan 0.000 0.447 118 A N -0.853 121.984 122.820 0.028 0.000 1.972 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 118 A C 2.176 179.767 177.584 0.011 0.000 1.169 118 A CA 1.806 53.847 52.037 0.006 0.000 0.635 118 A CB -0.389 18.611 19.000 0.001 0.000 0.810 118 A HN 0.422 nan 8.150 nan 0.000 0.446 119 M N -0.693 118.909 119.600 0.002 0.000 2.388 119 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 119 M C 0.823 177.100 176.300 -0.039 0.000 1.088 119 M CA -0.022 55.256 55.300 -0.037 0.000 1.134 119 M CB -1.506 31.054 32.600 -0.066 0.000 1.384 119 M HN 0.330 nan 8.290 nan 0.000 0.447 120 C N 2.335 121.637 119.300 0.003 0.000 2.679 120 C HA -0.044 4.416 4.460 -0.000 0.000 0.417 120 C C 1.939 176.956 174.990 0.046 0.000 1.302 120 C CA -0.597 58.435 59.018 0.023 0.000 1.973 120 C CB 0.109 27.883 27.740 0.057 0.000 2.715 120 C HN 0.530 nan 8.230 nan 0.000 0.628 121 D N 0.875 121.316 120.400 0.067 0.000 2.178 121 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 121 D C 0.331 176.656 176.300 0.041 0.000 0.980 121 D CA 1.432 55.496 54.000 0.107 0.000 0.842 121 D CB 0.172 41.031 40.800 0.098 0.000 0.948 121 D HN 0.482 nan 8.370 nan 0.000 0.472 122 L N -1.032 120.205 121.223 0.023 0.000 2.415 122 L HA 0.670 5.010 4.340 -0.000 0.000 0.256 122 L C -1.041 175.830 176.870 0.002 0.000 1.010 122 L CA -0.978 53.862 54.840 0.000 0.000 0.826 122 L CB 2.554 44.610 42.059 -0.006 0.000 1.405 122 L HN -0.211 nan 8.230 nan 0.000 0.410 123 A N 1.140 123.950 122.820 -0.016 0.000 2.517 123 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 123 A C -1.657 175.915 177.584 -0.021 0.000 1.050 123 A CA -0.459 51.564 52.037 -0.023 0.000 0.694 123 A CB 1.894 20.862 19.000 -0.052 0.000 1.277 123 A HN 0.296 nan 8.150 nan 0.000 0.400 124 V N 1.414 121.326 119.914 -0.005 0.000 2.409 124 V HA 0.774 4.894 4.120 -0.000 0.000 0.291 124 V C 0.447 176.557 176.094 0.027 0.000 1.020 124 V CA -0.024 62.282 62.300 0.010 0.000 0.848 124 V CB 1.248 33.083 31.823 0.020 0.000 0.990 124 V HN 1.461 nan 8.190 nan 0.000 0.430 125 A N 3.234 126.082 122.820 0.048 0.000 2.354 125 A HA 0.913 5.233 4.320 -0.000 0.000 0.321 125 A C 0.219 177.843 177.584 0.066 0.000 1.125 125 A CA -0.397 51.692 52.037 0.087 0.000 0.799 125 A CB 1.612 20.746 19.000 0.224 0.000 1.293 125 A HN 0.901 nan 8.150 nan 0.000 0.452 126 T N -1.524 113.065 114.554 0.058 0.000 2.899 126 T HA 0.351 4.701 4.350 -0.000 0.000 0.284 126 T C 0.950 175.670 174.700 0.034 0.000 1.004 126 T CA -0.260 61.866 62.100 0.043 0.000 1.043 126 T CB 0.918 69.812 68.868 0.044 0.000 1.013 126 T HN 0.701 nan 8.240 nan 0.000 0.518 127 R N 0.319 120.832 120.500 0.023 0.000 2.189 127 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 127 R C 1.237 177.536 176.300 -0.002 0.000 1.092 127 R CA 1.661 57.772 56.100 0.018 0.000 0.989 127 R CB -0.248 30.058 30.300 0.011 0.000 0.876 127 R HN 0.862 nan 8.270 nan 0.000 0.457 128 D N -0.416 119.970 120.400 -0.023 0.000 2.350 128 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 128 D C 0.164 176.389 176.300 -0.124 0.000 1.031 128 D CA 0.098 54.059 54.000 -0.065 0.000 0.861 128 D CB -0.079 40.684 40.800 -0.062 0.000 0.926 128 D HN 0.181 nan 8.370 nan 0.000 0.520 129 A N 0.739 123.486 122.820 -0.122 0.000 2.531 129 A HA 0.355 4.675 4.320 -0.000 0.000 0.236 129 A C 0.319 177.720 177.584 -0.305 0.000 1.062 129 A CA -0.006 51.873 52.037 -0.263 0.000 0.760 129 A CB 0.170 19.019 19.000 -0.252 0.000 0.995 129 A HN 0.188 nan 8.150 nan 0.000 0.501 130 R N 0.269 120.464 120.500 -0.509 0.000 2.750 130 R HA 0.634 4.974 4.340 -0.000 0.000 0.281 130 R C -1.804 174.230 176.300 -0.444 0.000 0.972 130 R CA -0.418 55.464 56.100 -0.364 0.000 0.912 130 R CB 1.767 31.719 30.300 -0.581 0.000 1.187 130 R HN 0.603 nan 8.270 nan 0.000 0.464 131 F N 0.707 120.780 119.950 0.205 0.000 2.529 131 F HA 0.727 5.254 4.527 -0.000 0.000 0.320 131 F C 0.003 175.900 175.800 0.161 0.000 1.118 131 F CA -0.628 57.466 58.000 0.156 0.000 0.915 131 F CB 2.367 41.393 39.000 0.044 0.000 1.161 131 F HN 0.586 nan 8.300 nan 0.000 0.445 132 A N 1.115 124.026 122.820 0.152 0.000 2.587 132 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 132 A C -1.317 176.205 177.584 -0.103 0.000 1.087 132 A CA -0.819 51.164 52.037 -0.090 0.000 0.692 132 A CB 1.683 20.364 19.000 -0.530 0.000 1.291 132 A HN 0.908 nan 8.150 nan 0.000 0.407 133 V N 0.430 120.249 119.914 -0.159 0.000 2.204 133 V HA 0.480 4.600 4.120 -0.000 0.000 0.264 133 V C 0.501 176.442 176.094 -0.254 0.000 1.106 133 V CA 0.444 62.630 62.300 -0.190 0.000 0.947 133 V CB -0.451 31.247 31.823 -0.208 0.000 1.164 133 V HN 1.110 nan 8.190 nan 0.000 0.461 134 S N 1.087 116.645 115.700 -0.238 0.000 2.614 134 S HA 0.230 4.700 4.470 -0.000 0.000 0.230 134 S C 1.746 176.234 174.600 -0.187 0.000 0.952 134 S CA 0.346 58.396 58.200 -0.250 0.000 0.949 134 S CB 0.628 63.634 63.200 -0.322 0.000 0.786 134 S HN 0.893 nan 8.310 nan 0.000 0.478 135 G N 2.507 111.199 108.800 -0.180 0.000 2.442 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 135 G C 1.155 175.983 174.900 -0.120 0.000 1.141 135 G CA 0.949 45.967 45.100 -0.135 0.000 0.763 135 G HN 0.557 nan 8.290 nan 0.000 0.554 136 I N 1.621 122.096 120.570 -0.158 0.000 2.423 136 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 136 I C 1.779 177.853 176.117 -0.071 0.000 1.151 136 I CA 0.882 62.124 61.300 -0.095 0.000 1.421 136 I CB -0.236 37.691 38.000 -0.121 0.000 1.079 136 I HN 0.027 nan 8.210 nan 0.000 0.431 137 N N -0.009 118.635 118.700 -0.094 0.000 2.453 137 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 137 N C 1.470 176.952 175.510 -0.047 0.000 1.041 137 N CA 1.454 54.460 53.050 -0.073 0.000 0.900 137 N CB -0.169 38.261 38.487 -0.096 0.000 0.961 137 N HN 0.493 nan 8.380 nan 0.000 0.443 138 V N -4.485 115.403 119.914 -0.043 0.000 3.319 138 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 138 V C 1.117 177.200 176.094 -0.019 0.000 1.411 138 V CA 0.141 62.427 62.300 -0.024 0.000 1.112 138 V CB -0.025 31.789 31.823 -0.015 0.000 1.031 138 V HN 0.168 nan 8.190 nan 0.000 0.448 139 G N 0.837 109.625 108.800 -0.019 0.000 2.141 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 139 G C -0.363 174.537 174.900 -0.000 0.000 0.982 139 G CA 0.337 45.434 45.100 -0.005 0.000 0.662 139 G HN 0.846 nan 8.290 nan 0.000 0.527 140 L N 1.179 122.394 121.223 -0.012 0.000 2.337 140 L HA 0.750 5.090 4.340 -0.000 0.000 0.269 140 L C 0.226 177.098 176.870 0.004 0.000 1.018 140 L CA -1.569 53.263 54.840 -0.014 0.000 0.876 140 L CB 0.310 42.336 42.059 -0.055 0.000 1.236 140 L HN 0.193 nan 8.230 nan 0.000 0.436 141 F N 4.337 124.222 119.950 -0.108 0.000 2.607 141 F HA 0.012 4.539 4.527 -0.000 0.000 0.374 141 F C 0.907 176.622 175.800 -0.142 0.000 1.104 141 F CA 0.212 58.137 58.000 -0.124 0.000 1.296 141 F CB 0.510 39.437 39.000 -0.120 0.000 1.085 141 F HN 0.509 nan 8.300 nan 0.000 0.584 142 C N 6.593 125.597 119.300 -0.493 0.000 3.329 142 C HA 0.031 4.491 4.460 -0.000 0.000 0.537 142 C C 1.871 176.753 174.990 -0.181 0.000 1.034 142 C CA 0.167 58.983 59.018 -0.336 0.000 1.086 142 C CB -2.407 25.114 27.740 -0.365 0.000 1.392 142 C HN 0.984 nan 8.230 nan 0.000 0.612 143 S N 1.701 117.436 115.700 0.058 0.000 2.356 143 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 143 S C 2.221 176.822 174.600 0.001 0.000 1.032 143 S CA 2.240 60.517 58.200 0.128 0.000 1.005 143 S CB -0.234 63.027 63.200 0.102 0.000 0.867 143 S HN 0.933 nan 8.310 nan 0.000 0.449 144 T N 0.399 114.903 114.554 -0.084 0.000 2.812 144 T HA 0.032 4.382 4.350 -0.000 0.000 0.264 144 T C -0.955 173.711 174.700 -0.056 0.000 1.042 144 T CA 0.787 62.844 62.100 -0.071 0.000 1.140 144 T CB -1.818 66.989 68.868 -0.101 0.000 0.870 144 T HN 0.273 nan 8.240 nan 0.000 0.445 145 P HA 0.070 nan 4.420 nan 0.000 0.218 145 P C 1.894 179.157 177.300 -0.061 0.000 1.149 145 P CA 1.228 64.288 63.100 -0.066 0.000 0.817 145 P CB -0.676 30.972 31.700 -0.087 0.000 0.785 146 G N -0.207 108.551 108.800 -0.071 0.000 2.432 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 146 G C 1.598 176.498 174.900 0.000 0.000 1.135 146 G CA 0.561 45.636 45.100 -0.040 0.000 0.767 146 G HN 0.142 nan 8.290 nan 0.000 0.550 147 V N 1.500 121.416 119.914 0.004 0.000 2.255 147 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 147 V C 3.307 179.403 176.094 0.003 0.000 1.051 147 V CA 2.268 64.573 62.300 0.008 0.000 1.018 147 V CB -0.907 30.918 31.823 0.003 0.000 0.641 147 V HN 0.483 nan 8.190 nan 0.000 0.445 148 A N -0.581 122.235 122.820 -0.007 0.000 1.897 148 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 148 A C 2.131 179.715 177.584 -0.001 0.000 1.181 148 A CA 1.818 53.852 52.037 -0.004 0.000 0.620 148 A CB -0.550 18.444 19.000 -0.010 0.000 0.821 148 A HN 0.437 nan 8.150 nan 0.000 0.443 149 L N 0.992 122.209 121.223 -0.010 0.000 2.046 149 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 149 L C 2.607 179.475 176.870 -0.003 0.000 1.077 149 L CA 2.745 57.576 54.840 -0.015 0.000 0.747 149 L CB -0.593 41.447 42.059 -0.032 0.000 0.896 149 L HN 0.474 nan 8.230 nan 0.000 0.432 150 S N -1.444 114.262 115.700 0.009 0.000 2.555 150 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 150 S C 1.814 176.427 174.600 0.021 0.000 0.978 150 S CA 0.473 58.686 58.200 0.022 0.000 0.934 150 S CB -0.514 62.709 63.200 0.039 0.000 0.766 150 S HN 0.549 nan 8.310 nan 0.000 0.533 151 R N 0.334 120.846 120.500 0.020 0.000 2.362 151 R HA 0.363 4.703 4.340 -0.000 0.000 0.227 151 R C 1.286 177.608 176.300 0.036 0.000 0.905 151 R CA 0.161 56.279 56.100 0.029 0.000 1.067 151 R CB -0.035 30.289 30.300 0.040 0.000 1.078 151 R HN 0.533 nan 8.270 nan 0.000 0.516 152 N N -0.353 118.358 118.700 0.018 0.000 2.382 152 N HA 0.033 4.773 4.740 -0.000 0.000 0.200 152 N C -0.107 175.397 175.510 -0.010 0.000 1.122 152 N CA 0.134 53.188 53.050 0.006 0.000 0.870 152 N CB 1.364 39.842 38.487 -0.015 0.000 1.176 152 N HN -0.067 nan 8.380 nan 0.000 0.474 153 V N -1.792 118.116 119.914 -0.009 0.000 3.102 153 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 153 V C 0.335 176.432 176.094 0.005 0.000 1.135 153 V CA -0.923 61.371 62.300 -0.011 0.000 1.022 153 V CB 0.997 32.807 31.823 -0.022 0.000 1.056 153 V HN -0.011 nan 8.190 nan 0.000 0.436 154 G N 1.011 109.815 108.800 0.006 0.000 2.614 154 G HA2 0.270 4.230 3.960 -0.000 0.000 0.239 154 G HA3 0.270 4.230 3.960 -0.000 0.000 0.239 154 G C 0.526 175.446 174.900 0.033 0.000 1.240 154 G CA -0.201 44.908 45.100 0.015 0.000 0.842 154 G HN 0.961 nan 8.290 nan 0.000 0.584 155 R N 0.383 120.906 120.500 0.038 0.000 2.080 155 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 155 R C 2.576 178.934 176.300 0.096 0.000 1.137 155 R CA 1.693 57.832 56.100 0.065 0.000 0.943 155 R CB -0.198 30.127 30.300 0.042 0.000 0.846 155 R HN 0.523 nan 8.270 nan 0.000 0.431 156 K N 0.184 120.619 120.400 0.058 0.000 2.097 156 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 156 K C 2.169 178.830 176.600 0.102 0.000 1.049 156 K CA 1.276 57.604 56.287 0.069 0.000 0.933 156 K CB -0.116 32.397 32.500 0.021 0.000 0.717 156 K HN 0.158 nan 8.250 nan 0.000 0.442 157 A N 1.463 124.323 122.820 0.066 0.000 1.902 157 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 157 A C 2.356 179.975 177.584 0.059 0.000 1.181 157 A CA 1.819 53.887 52.037 0.052 0.000 0.623 157 A CB -0.637 18.377 19.000 0.024 0.000 0.818 157 A HN 0.333 nan 8.150 nan 0.000 0.443 158 A N -1.215 121.645 122.820 0.067 0.000 1.877 158 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 158 A C 2.069 179.696 177.584 0.072 0.000 1.186 158 A CA 1.625 53.692 52.037 0.050 0.000 0.620 158 A CB -0.773 18.259 19.000 0.054 0.000 0.822 158 A HN 0.604 nan 8.150 nan 0.000 0.443 159 F N 0.604 120.566 119.950 0.022 0.000 2.126 159 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 159 F C 2.287 178.106 175.800 0.032 0.000 1.096 159 F CA 2.200 60.232 58.000 0.052 0.000 1.255 159 F CB -0.216 38.817 39.000 0.054 0.000 0.997 159 F HN 0.448 nan 8.300 nan 0.000 0.479 160 E N -0.117 120.224 120.200 0.235 0.000 2.058 160 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 160 E C 2.256 178.855 176.600 -0.001 0.000 0.997 160 E CA 1.811 58.289 56.400 0.131 0.000 0.801 160 E CB -0.186 29.579 29.700 0.109 0.000 0.746 160 E HN 0.459 nan 8.360 nan 0.000 0.450 161 M N 0.128 119.708 119.600 -0.032 0.000 2.117 161 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 161 M C 2.358 178.540 176.300 -0.197 0.000 1.065 161 M CA 1.301 56.547 55.300 -0.091 0.000 1.114 161 M CB -0.183 32.374 32.600 -0.071 0.000 1.361 161 M HN 0.193 nan 8.290 nan 0.000 0.408 162 L N -0.362 120.693 121.223 -0.280 0.000 2.056 162 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 162 L C 2.466 179.026 176.870 -0.517 0.000 1.078 162 L CA 0.926 55.438 54.840 -0.548 0.000 0.749 162 L CB -0.712 40.932 42.059 -0.692 0.000 0.901 162 L HN 0.276 nan 8.230 nan 0.000 0.433 163 V N -4.319 115.406 119.914 -0.314 0.000 2.951 163 V HA -0.074 4.046 4.120 -0.000 0.000 0.255 163 V C 2.236 178.281 176.094 -0.082 0.000 1.088 163 V CA 1.549 63.767 62.300 -0.136 0.000 1.109 163 V CB -0.829 30.932 31.823 -0.104 0.000 0.724 163 V HN 0.581 nan 8.190 nan 0.000 0.471 164 T N -3.405 111.092 114.554 -0.094 0.000 3.040 164 T HA 0.370 4.720 4.350 -0.000 0.000 0.252 164 T C 1.847 176.479 174.700 -0.113 0.000 1.064 164 T CA 1.097 63.156 62.100 -0.068 0.000 1.110 164 T CB 0.199 69.046 68.868 -0.034 0.000 0.921 164 T HN 1.556 nan 8.240 nan 0.000 0.480 165 G N 1.508 110.207 108.800 -0.168 0.000 2.155 165 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 165 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 165 G C -0.182 174.567 174.900 -0.253 0.000 0.983 165 G CA 0.324 45.293 45.100 -0.218 0.000 0.676 165 G HN 0.689 nan 8.290 nan 0.000 0.528 166 E N -0.733 119.362 120.200 -0.175 0.000 2.349 166 E HA 0.488 4.838 4.350 -0.000 0.000 0.265 166 E C 0.027 176.543 176.600 -0.139 0.000 1.064 166 E CA -0.769 55.543 56.400 -0.146 0.000 0.886 166 E CB 0.508 30.187 29.700 -0.035 0.000 1.036 166 E HN 0.134 nan 8.360 nan 0.000 0.413 167 F N 1.021 120.961 119.950 -0.017 0.000 2.459 167 F HA 0.085 4.612 4.527 -0.000 0.000 0.346 167 F C 0.379 176.193 175.800 0.022 0.000 1.128 167 F CA -0.196 57.802 58.000 -0.004 0.000 1.268 167 F CB 0.609 39.595 39.000 -0.024 0.000 1.161 167 F HN 0.053 nan 8.300 nan 0.000 0.583 168 V N 2.709 122.805 119.914 0.303 0.000 2.555 168 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 168 V C -0.205 176.035 176.094 0.243 0.000 1.038 168 V CA -1.066 61.359 62.300 0.209 0.000 0.887 168 V CB 1.772 33.688 31.823 0.154 0.000 0.991 168 V HN 0.866 nan 8.190 nan 0.000 0.434 169 S N 3.759 119.549 115.700 0.151 0.000 2.589 169 S HA 0.419 4.889 4.470 -0.000 0.000 0.265 169 S C 1.412 176.128 174.600 0.194 0.000 1.342 169 S CA 0.183 58.460 58.200 0.129 0.000 1.005 169 S CB 1.346 64.582 63.200 0.061 0.000 0.909 169 S HN 1.164 nan 8.310 nan 0.000 0.555 170 A N 1.169 124.112 122.820 0.205 0.000 1.908 170 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 170 A C 1.897 179.521 177.584 0.067 0.000 1.181 170 A CA 1.764 53.944 52.037 0.238 0.000 0.627 170 A CB -1.097 18.028 19.000 0.208 0.000 0.818 170 A HN 0.927 nan 8.150 nan 0.000 0.445 171 D N -0.103 120.323 120.400 0.044 0.000 2.117 171 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 171 D C 1.253 177.549 176.300 -0.006 0.000 0.982 171 D CA 1.406 55.412 54.000 0.011 0.000 0.828 171 D CB -0.348 40.459 40.800 0.012 0.000 0.967 171 D HN 0.359 nan 8.370 nan 0.000 0.464 172 D N 0.819 121.224 120.400 0.009 0.000 2.123 172 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 172 D C 2.054 178.328 176.300 -0.044 0.000 0.992 172 D CA 1.116 55.114 54.000 -0.003 0.000 0.833 172 D CB -0.283 40.531 40.800 0.023 0.000 0.954 172 D HN 0.114 nan 8.370 nan 0.000 0.455 173 A N 0.823 123.592 122.820 -0.086 0.000 1.902 173 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 173 A C 2.078 179.539 177.584 -0.205 0.000 1.181 173 A CA 1.902 53.801 52.037 -0.230 0.000 0.623 173 A CB -0.505 18.137 19.000 -0.596 0.000 0.818 173 A HN 0.204 nan 8.150 nan 0.000 0.443 174 K N -0.573 119.738 120.400 -0.149 0.000 2.057 174 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 174 K C 2.045 178.601 176.600 -0.073 0.000 1.049 174 K CA 1.480 57.703 56.287 -0.107 0.000 0.931 174 K CB -0.611 31.849 32.500 -0.067 0.000 0.714 174 K HN 0.359 nan 8.250 nan 0.000 0.440 175 G N 1.424 110.191 108.800 -0.055 0.000 2.469 175 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 175 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 175 G C 1.466 176.342 174.900 -0.040 0.000 1.150 175 G CA 0.978 46.056 45.100 -0.037 0.000 0.763 175 G HN 0.261 nan 8.290 nan 0.000 0.561 176 L N -0.136 121.055 121.223 -0.054 0.000 2.217 176 L HA 0.199 4.539 4.340 -0.000 0.000 0.211 176 L C 2.237 179.075 176.870 -0.054 0.000 1.107 176 L CA 0.835 55.645 54.840 -0.050 0.000 0.783 176 L CB -0.060 41.965 42.059 -0.057 0.000 0.919 176 L HN 0.473 nan 8.230 nan 0.000 0.442 177 G N -0.673 108.083 108.800 -0.073 0.000 2.192 177 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.193 177 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.193 177 G C 0.540 175.385 174.900 -0.091 0.000 0.999 177 G CA 0.163 45.225 45.100 -0.063 0.000 0.659 177 G HN 0.172 nan 8.290 nan 0.000 0.503 178 L N 0.911 122.040 121.223 -0.156 0.000 2.270 178 L HA 0.619 4.959 4.340 -0.000 0.000 0.210 178 L C 1.284 178.004 176.870 -0.251 0.000 1.104 178 L CA 1.611 56.323 54.840 -0.214 0.000 0.804 178 L CB 0.405 42.269 42.059 -0.324 0.000 0.937 178 L HN 0.881 nan 8.230 nan 0.000 0.450 179 V N -4.008 115.756 119.914 -0.249 0.000 3.141 179 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 179 V C 0.281 176.311 176.094 -0.107 0.000 1.157 179 V CA -0.559 61.632 62.300 -0.181 0.000 1.041 179 V CB 1.678 33.374 31.823 -0.211 0.000 1.071 179 V HN 0.110 nan 8.190 nan 0.000 0.441 180 N N 0.277 118.936 118.700 -0.069 0.000 2.368 180 N HA 0.262 5.002 4.740 -0.000 0.000 0.178 180 N C 0.008 175.496 175.510 -0.036 0.000 1.021 180 N CA 0.430 53.452 53.050 -0.046 0.000 0.875 180 N CB 0.153 38.619 38.487 -0.035 0.000 1.020 180 N HN 0.562 nan 8.380 nan 0.000 0.433 181 R N 0.339 120.822 120.500 -0.028 0.000 2.651 181 R HA 0.520 4.860 4.340 -0.000 0.000 0.278 181 R C -1.558 174.740 176.300 -0.003 0.000 1.010 181 R CA -0.627 55.465 56.100 -0.013 0.000 0.896 181 R CB 2.047 32.344 30.300 -0.004 0.000 1.211 181 R HN -0.213 nan 8.270 nan 0.000 0.456 182 V N 2.508 122.424 119.914 0.003 0.000 2.577 182 V HA 0.556 4.676 4.120 -0.000 0.000 0.303 182 V C -0.039 176.065 176.094 0.016 0.000 1.042 182 V CA -0.807 61.504 62.300 0.017 0.000 0.872 182 V CB 1.955 33.789 31.823 0.018 0.000 0.998 182 V HN 0.635 nan 8.190 nan 0.000 0.423 183 V N 1.727 121.654 119.914 0.022 0.000 3.141 183 V HA 1.027 5.147 4.120 -0.000 0.000 0.312 183 V C 0.291 176.397 176.094 0.021 0.000 1.157 183 V CA -0.967 61.344 62.300 0.019 0.000 1.041 183 V CB 1.806 33.641 31.823 0.019 0.000 1.071 183 V HN 1.143 nan 8.190 nan 0.000 0.441 184 A N 1.435 124.265 122.820 0.017 0.000 2.483 184 A HA 0.530 4.850 4.320 -0.000 0.000 0.238 184 A C -1.224 176.373 177.584 0.023 0.000 1.070 184 A CA -0.417 51.630 52.037 0.016 0.000 0.770 184 A CB -0.511 18.496 19.000 0.013 0.000 1.008 184 A HN 0.854 nan 8.150 nan 0.000 0.497 185 P HA -0.197 nan 4.420 nan 0.000 0.216 185 P C 1.840 179.158 177.300 0.030 0.000 1.154 185 P CA 2.863 65.984 63.100 0.035 0.000 0.865 185 P CB 0.088 31.808 31.700 0.033 0.000 0.789 186 K N -0.560 119.853 120.400 0.021 0.000 2.362 186 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 186 K C 1.957 178.567 176.600 0.016 0.000 1.046 186 K CA 1.585 57.882 56.287 0.017 0.000 0.952 186 K CB -1.458 31.049 32.500 0.013 0.000 0.753 186 K HN 0.265 nan 8.250 nan 0.000 0.466 187 A N -0.184 122.647 122.820 0.018 0.000 2.308 187 A HA 0.405 4.725 4.320 -0.000 0.000 0.217 187 A C 1.972 179.569 177.584 0.021 0.000 1.216 187 A CA 0.488 52.535 52.037 0.017 0.000 0.864 187 A CB -0.180 18.829 19.000 0.015 0.000 0.902 187 A HN 0.398 nan 8.150 nan 0.000 0.499 188 L N 0.179 121.419 121.223 0.027 0.000 2.017 188 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 188 L C 1.598 178.485 176.870 0.029 0.000 1.073 188 L CA 2.447 57.307 54.840 0.034 0.000 0.745 188 L CB -0.497 41.591 42.059 0.049 0.000 0.894 188 L HN 0.338 nan 8.230 nan 0.000 0.432 189 D N -0.294 120.120 120.400 0.023 0.000 2.117 189 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 189 D C 1.810 178.121 176.300 0.018 0.000 0.987 189 D CA 1.452 55.463 54.000 0.019 0.000 0.829 189 D CB -0.229 40.579 40.800 0.012 0.000 0.961 189 D HN 0.421 nan 8.370 nan 0.000 0.460 190 D N 0.392 120.802 120.400 0.016 0.000 2.117 190 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 190 D C 2.004 178.313 176.300 0.016 0.000 0.987 190 D CA 0.873 54.882 54.000 0.015 0.000 0.829 190 D CB -0.172 40.636 40.800 0.013 0.000 0.961 190 D HN 0.157 nan 8.370 nan 0.000 0.460 191 E N 0.463 120.674 120.200 0.018 0.000 2.077 191 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 191 E C 2.142 178.753 176.600 0.018 0.000 0.989 191 E CA 0.488 56.898 56.400 0.017 0.000 0.800 191 E CB -0.197 29.514 29.700 0.018 0.000 0.746 191 E HN 0.141 nan 8.360 nan 0.000 0.452 192 I N 0.879 121.463 120.570 0.023 0.000 2.163 192 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 192 I C 2.331 178.461 176.117 0.023 0.000 1.085 192 I CA 1.581 62.897 61.300 0.026 0.000 1.347 192 I CB -1.109 36.911 38.000 0.033 0.000 1.044 192 I HN 0.258 nan 8.210 nan 0.000 0.408 193 E N 1.413 121.626 120.200 0.020 0.000 2.110 193 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 193 E C 2.145 178.756 176.600 0.018 0.000 0.988 193 E CA 1.706 58.118 56.400 0.019 0.000 0.804 193 E CB -0.189 29.521 29.700 0.017 0.000 0.745 193 E HN 0.385 nan 8.360 nan 0.000 0.458 194 A N 0.686 123.516 122.820 0.016 0.000 1.908 194 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 194 A C 2.387 179.980 177.584 0.015 0.000 1.181 194 A CA 1.946 53.992 52.037 0.015 0.000 0.627 194 A CB -0.695 18.313 19.000 0.013 0.000 0.818 194 A HN 0.485 nan 8.150 nan 0.000 0.445 195 M N -0.509 119.099 119.600 0.013 0.000 2.099 195 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 195 M C 1.968 178.275 176.300 0.013 0.000 1.067 195 M CA 1.833 57.139 55.300 0.010 0.000 1.124 195 M CB -0.189 32.416 32.600 0.008 0.000 1.353 195 M HN 0.196 nan 8.290 nan 0.000 0.410 196 V N 0.787 120.712 119.914 0.018 0.000 2.287 196 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 196 V C 2.603 178.709 176.094 0.021 0.000 1.053 196 V CA 2.176 64.488 62.300 0.020 0.000 1.027 196 V CB -1.156 30.680 31.823 0.023 0.000 0.646 196 V HN 0.760 nan 8.190 nan 0.000 0.447 197 S N 0.151 115.864 115.700 0.023 0.000 2.383 197 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 197 S C 1.912 176.532 174.600 0.032 0.000 1.030 197 S CA 1.646 59.863 58.200 0.028 0.000 1.002 197 S CB -0.464 62.752 63.200 0.026 0.000 0.829 197 S HN 0.644 nan 8.310 nan 0.000 0.467 198 K N 0.896 121.312 120.400 0.026 0.000 2.097 198 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 198 K C 2.097 178.713 176.600 0.026 0.000 1.050 198 K CA 1.452 57.757 56.287 0.029 0.000 0.938 198 K CB -0.389 32.123 32.500 0.019 0.000 0.718 198 K HN 0.406 nan 8.250 nan 0.000 0.442 199 I N 0.996 121.574 120.570 0.013 0.000 2.202 199 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 199 I C 2.328 178.446 176.117 0.002 0.000 1.091 199 I CA 1.007 62.307 61.300 -0.000 0.000 1.368 199 I CB -0.356 37.642 38.000 -0.003 0.000 1.058 199 I HN 0.013 nan 8.210 nan 0.000 0.410 200 V N -0.780 119.144 119.914 0.017 0.000 2.626 200 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 200 V C 2.477 178.596 176.094 0.042 0.000 1.067 200 V CA 1.490 63.803 62.300 0.022 0.000 1.081 200 V CB -1.229 30.610 31.823 0.028 0.000 0.686 200 V HN 0.319 nan 8.190 nan 0.000 0.468 201 A N 0.324 123.183 122.820 0.066 0.000 2.015 201 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 201 A C 1.457 179.145 177.584 0.173 0.000 1.163 201 A CA 0.943 53.060 52.037 0.133 0.000 0.646 201 A CB -0.375 18.707 19.000 0.136 0.000 0.806 201 A HN 0.586 nan 8.150 nan 0.000 0.448 202 K N 0.219 120.637 120.400 0.031 0.000 2.126 202 K HA 0.379 4.699 4.320 -0.000 0.000 0.257 202 K C -2.887 173.498 176.600 -0.359 0.000 1.007 202 K CA -2.669 53.505 56.287 -0.187 0.000 0.928 202 K CB -0.429 31.982 32.500 -0.148 0.000 1.013 202 K HN -0.007 nan 8.250 nan 0.000 0.473 203 P HA 0.121 nan 4.420 nan 0.000 0.271 203 P C 0.709 177.835 177.300 -0.290 0.000 1.216 203 P CA -0.238 62.524 63.100 -0.564 0.000 0.771 203 P CB 0.611 31.823 31.700 -0.813 0.000 0.864 204 R N 3.812 124.205 120.500 -0.178 0.000 2.083 204 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 204 R C 1.764 178.006 176.300 -0.096 0.000 1.137 204 R CA 2.337 58.376 56.100 -0.102 0.000 0.951 204 R CB -1.120 29.146 30.300 -0.057 0.000 0.851 204 R HN 0.535 nan 8.270 nan 0.000 0.434 205 A N 0.686 123.443 122.820 -0.106 0.000 1.892 205 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 205 A C 2.425 179.959 177.584 -0.082 0.000 1.188 205 A CA 2.262 54.252 52.037 -0.079 0.000 0.631 205 A CB -0.798 18.156 19.000 -0.077 0.000 0.822 205 A HN 0.552 nan 8.150 nan 0.000 0.447 206 A N -0.799 121.945 122.820 -0.127 0.000 1.898 206 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 206 A C 2.237 179.770 177.584 -0.085 0.000 1.181 206 A CA 1.669 53.639 52.037 -0.112 0.000 0.620 206 A CB -0.922 17.979 19.000 -0.165 0.000 0.819 206 A HN 0.412 nan 8.150 nan 0.000 0.442 207 V N 0.031 119.887 119.914 -0.097 0.000 2.295 207 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 207 V C 3.057 179.132 176.094 -0.032 0.000 1.049 207 V CA 2.020 64.280 62.300 -0.067 0.000 1.024 207 V CB -1.331 30.451 31.823 -0.067 0.000 0.648 207 V HN 0.610 nan 8.190 nan 0.000 0.447 208 A N -0.578 122.227 122.820 -0.025 0.000 1.877 208 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 208 A C 2.262 179.856 177.584 0.016 0.000 1.186 208 A CA 2.265 54.304 52.037 0.003 0.000 0.620 208 A CB -0.492 18.509 19.000 0.001 0.000 0.822 208 A HN 0.483 nan 8.150 nan 0.000 0.443 209 M N -0.695 118.906 119.600 0.002 0.000 2.117 209 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 209 M C 2.307 178.621 176.300 0.024 0.000 1.065 209 M CA 1.458 56.765 55.300 0.012 0.000 1.114 209 M CB -0.557 32.042 32.600 -0.002 0.000 1.361 209 M HN 0.529 nan 8.290 nan 0.000 0.408 210 G N 0.309 109.115 108.800 0.009 0.000 2.404 210 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 210 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 210 G C 1.518 176.444 174.900 0.042 0.000 1.174 210 G CA 0.937 46.045 45.100 0.014 0.000 0.780 210 G HN 0.406 nan 8.290 nan 0.000 0.537 211 K N 0.626 121.049 120.400 0.039 0.000 2.032 211 K HA 0.013 4.333 4.320 -0.000 0.000 0.209 211 K C 2.755 179.482 176.600 0.212 0.000 1.048 211 K CA 1.471 57.817 56.287 0.099 0.000 0.927 211 K CB -0.388 32.181 32.500 0.116 0.000 0.712 211 K HN 0.179 nan 8.250 nan 0.000 0.441 212 A N 2.132 125.046 122.820 0.157 0.000 1.883 212 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 212 A C 2.146 179.815 177.584 0.141 0.000 1.186 212 A CA 1.561 53.693 52.037 0.158 0.000 0.624 212 A CB -0.872 18.184 19.000 0.092 0.000 0.822 212 A HN 0.478 nan 8.150 nan 0.000 0.444 213 L N -1.216 120.064 121.223 0.096 0.000 2.012 213 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 213 L C 2.285 179.181 176.870 0.043 0.000 1.073 213 L CA 2.686 57.561 54.840 0.059 0.000 0.748 213 L CB -1.197 40.888 42.059 0.044 0.000 0.891 213 L HN 0.466 nan 8.230 nan 0.000 0.431 214 F N 0.402 120.285 119.950 -0.112 0.000 2.063 214 F HA -0.352 4.175 4.527 0.000 0.000 0.298 214 F C 2.231 177.855 175.800 -0.293 0.000 1.109 214 F CA 2.314 60.159 58.000 -0.259 0.000 1.212 214 F CB -0.512 38.239 39.000 -0.415 0.000 0.973 214 F HN 0.139 nan 8.300 nan 0.000 0.480 215 Y N -0.060 120.271 120.300 0.052 0.000 2.395 215 Y HA 0.017 4.566 4.550 -0.000 0.000 0.293 215 Y C 2.449 178.293 175.900 -0.092 0.000 1.123 215 Y CA 0.901 58.969 58.100 -0.054 0.000 1.227 215 Y CB -0.558 37.937 38.460 0.060 0.000 1.012 215 Y HN -0.037 nan 8.280 nan 0.000 0.552 216 R N 0.223 120.757 120.500 0.058 0.000 2.066 216 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 216 R C 2.160 178.421 176.300 -0.065 0.000 1.131 216 R CA 1.802 57.906 56.100 0.006 0.000 0.955 216 R CB -0.336 29.972 30.300 0.013 0.000 0.851 216 R HN 0.441 nan 8.270 nan 0.000 0.432 217 Q N 0.692 120.417 119.800 -0.125 0.000 2.245 217 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 217 Q C 1.774 177.644 176.000 -0.216 0.000 0.955 217 Q CA 1.288 56.994 55.803 -0.163 0.000 0.870 217 Q CB -0.477 28.154 28.738 -0.179 0.000 0.945 217 Q HN 0.357 nan 8.270 nan 0.000 0.461 218 I N 0.478 120.868 120.570 -0.300 0.000 2.756 218 I HA -0.129 4.041 4.170 -0.000 0.000 0.262 218 I C 1.065 177.078 176.117 -0.174 0.000 1.225 218 I CA 1.017 62.128 61.300 -0.315 0.000 1.472 218 I CB 0.159 37.858 38.000 -0.501 0.000 1.094 218 I HN 0.287 nan 8.210 nan 0.000 0.454 219 E N -0.395 119.734 120.200 -0.119 0.000 2.463 219 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 219 E C 0.512 177.076 176.600 -0.059 0.000 1.041 219 E CA -0.022 56.338 56.400 -0.067 0.000 0.879 219 E CB 0.499 30.179 29.700 -0.034 0.000 0.997 219 E HN 0.287 nan 8.360 nan 0.000 0.478 220 T N 0.460 114.968 114.554 -0.076 0.000 2.742 220 T HA 0.096 4.446 4.350 -0.000 0.000 0.282 220 T C -1.339 173.319 174.700 -0.069 0.000 1.025 220 T CA -0.990 61.075 62.100 -0.059 0.000 1.020 220 T CB 1.301 70.139 68.868 -0.049 0.000 1.317 220 T HN 0.082 nan 8.240 nan 0.000 0.538 221 D N 0.918 121.287 120.400 -0.051 0.000 2.357 221 D HA 0.080 4.720 4.640 -0.000 0.000 0.242 221 D C 1.408 177.669 176.300 -0.066 0.000 1.153 221 D CA -0.480 53.491 54.000 -0.048 0.000 0.918 221 D CB 0.910 41.695 40.800 -0.024 0.000 1.181 221 D HN 0.558 nan 8.370 nan 0.000 0.435 222 I N 0.057 120.587 120.570 -0.066 0.000 2.286 222 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 222 I C 2.406 178.506 176.117 -0.028 0.000 1.115 222 I CA 1.275 62.508 61.300 -0.112 0.000 1.392 222 I CB -0.033 37.919 38.000 -0.079 0.000 1.065 222 I HN 0.577 nan 8.210 nan 0.000 0.418 223 E N 0.090 120.321 120.200 0.052 0.000 2.047 223 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 223 E C 2.178 178.826 176.600 0.080 0.000 0.987 223 E CA 1.561 58.028 56.400 0.112 0.000 0.799 223 E CB 0.050 29.794 29.700 0.073 0.000 0.752 223 E HN 0.447 nan 8.360 nan 0.000 0.449 224 S N 0.620 116.336 115.700 0.026 0.000 2.368 224 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 224 S C 2.055 176.654 174.600 -0.001 0.000 1.030 224 S CA 0.972 59.180 58.200 0.012 0.000 0.999 224 S CB -0.328 62.868 63.200 -0.006 0.000 0.844 224 S HN 0.484 nan 8.310 nan 0.000 0.459 225 A N 0.765 123.554 122.820 -0.052 0.000 1.883 225 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 225 A C 1.944 179.492 177.584 -0.061 0.000 1.186 225 A CA 1.624 53.594 52.037 -0.112 0.000 0.624 225 A CB -1.008 17.849 19.000 -0.238 0.000 0.822 225 A HN 0.512 nan 8.150 nan 0.000 0.444 226 Y N -0.176 120.111 120.300 -0.022 0.000 2.293 226 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 226 Y C 2.891 178.784 175.900 -0.012 0.000 1.137 226 Y CA 0.373 58.463 58.100 -0.017 0.000 1.202 226 Y CB -0.733 37.718 38.460 -0.014 0.000 0.990 226 Y HN 0.344 nan 8.280 nan 0.000 0.537 227 A N -0.230 122.677 122.820 0.146 0.000 1.877 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 227 A C 2.103 179.721 177.584 0.058 0.000 1.186 227 A CA 2.003 54.088 52.037 0.080 0.000 0.620 227 A CB -0.809 18.223 19.000 0.053 0.000 0.822 227 A HN 0.398 nan 8.150 nan 0.000 0.443 228 D N -0.051 120.375 120.400 0.043 0.000 2.117 228 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 228 D C 2.079 178.400 176.300 0.035 0.000 0.982 228 D CA 1.617 55.633 54.000 0.027 0.000 0.828 228 D CB -0.298 40.507 40.800 0.008 0.000 0.967 228 D HN 0.303 nan 8.370 nan 0.000 0.464 229 A N 0.153 123.002 122.820 0.047 0.000 1.933 229 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 229 A C 2.370 179.996 177.584 0.069 0.000 1.175 229 A CA 2.071 54.144 52.037 0.059 0.000 0.628 229 A CB -1.142 17.902 19.000 0.074 0.000 0.814 229 A HN 0.366 nan 8.150 nan 0.000 0.444 230 G N -1.528 107.321 108.800 0.081 0.000 2.402 230 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 230 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 230 G C 1.697 176.618 174.900 0.035 0.000 1.162 230 G CA 1.732 46.865 45.100 0.055 0.000 0.777 230 G HN 0.492 nan 8.290 nan 0.000 0.539 231 T N 0.194 114.768 114.554 0.033 0.000 2.821 231 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 231 T C 2.543 177.257 174.700 0.022 0.000 1.046 231 T CA 2.298 64.412 62.100 0.024 0.000 1.139 231 T CB -0.570 68.311 68.868 0.022 0.000 0.871 231 T HN 0.242 nan 8.240 nan 0.000 0.454 232 T N 1.581 116.150 114.554 0.025 0.000 2.746 232 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 232 T C 1.900 176.611 174.700 0.019 0.000 1.039 232 T CA 1.572 63.685 62.100 0.022 0.000 1.142 232 T CB -0.340 68.543 68.868 0.025 0.000 0.866 232 T HN 0.353 nan 8.240 nan 0.000 0.444 233 M N 0.591 120.205 119.600 0.023 0.000 2.229 233 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 233 M C 2.397 178.706 176.300 0.015 0.000 1.063 233 M CA 1.255 56.566 55.300 0.019 0.000 1.114 233 M CB -0.198 32.418 32.600 0.026 0.000 1.387 233 M HN 0.306 nan 8.290 nan 0.000 0.420 234 A N -0.620 122.209 122.820 0.016 0.000 1.898 234 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 234 A C 2.157 179.749 177.584 0.013 0.000 1.181 234 A CA 1.711 53.756 52.037 0.014 0.000 0.620 234 A CB -1.333 17.675 19.000 0.013 0.000 0.819 234 A HN 0.672 nan 8.150 nan 0.000 0.442 235 C N -0.739 118.569 119.300 0.012 0.000 2.432 235 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 235 C C 2.670 177.664 174.990 0.007 0.000 1.249 235 C CA 1.168 60.193 59.018 0.010 0.000 1.725 235 C CB -1.757 25.990 27.740 0.010 0.000 2.028 235 C HN 0.822 nan 8.230 nan 0.000 0.477 236 N N 0.141 118.843 118.700 0.004 0.000 2.104 236 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 236 N C 1.743 177.254 175.510 0.001 0.000 1.024 236 N CA 1.288 54.335 53.050 -0.005 0.000 0.853 236 N CB -0.168 38.314 38.487 -0.009 0.000 1.008 236 N HN 0.328 nan 8.380 nan 0.000 0.424 237 M N 0.164 119.769 119.600 0.009 0.000 2.279 237 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 237 M C 1.228 177.542 176.300 0.023 0.000 1.062 237 M CA 1.209 56.520 55.300 0.018 0.000 1.099 237 M CB -0.014 32.597 32.600 0.018 0.000 1.394 237 M HN 0.221 nan 8.290 nan 0.000 0.426 238 M N -0.458 119.153 119.600 0.018 0.000 2.556 238 M HA 0.108 4.588 4.480 -0.000 0.000 0.245 238 M C 0.035 176.348 176.300 0.022 0.000 1.128 238 M CA 0.158 55.471 55.300 0.021 0.000 1.069 238 M CB -1.514 31.096 32.600 0.018 0.000 1.469 238 M HN 0.208 nan 8.290 nan 0.000 0.494 239 D N 0.989 121.398 120.400 0.015 0.000 2.424 239 D HA 0.037 4.677 4.640 -0.000 0.000 0.244 239 D C -1.652 174.665 176.300 0.028 0.000 1.134 239 D CA -1.255 52.752 54.000 0.011 0.000 0.881 239 D CB 1.632 42.424 40.800 -0.013 0.000 1.191 239 D HN -0.076 nan 8.370 nan 0.000 0.445 240 P HA -0.134 nan 4.420 nan 0.000 0.217 240 P C 0.894 178.254 177.300 0.100 0.000 1.148 240 P CA 0.969 64.108 63.100 0.066 0.000 0.828 240 P CB 0.206 31.947 31.700 0.068 0.000 0.783 241 S N -0.891 114.847 115.700 0.065 0.000 2.428 241 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 241 S C 1.987 176.698 174.600 0.184 0.000 1.014 241 S CA 1.079 59.334 58.200 0.091 0.000 0.957 241 S CB -0.784 62.266 63.200 -0.250 0.000 0.784 241 S HN 0.149 nan 8.310 nan 0.000 0.499 242 A N 1.612 124.481 122.820 0.081 0.000 1.872 242 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 242 A C 2.065 179.731 177.584 0.138 0.000 1.187 242 A CA 0.950 53.050 52.037 0.105 0.000 0.614 242 A CB -0.676 18.349 19.000 0.042 0.000 0.826 242 A HN 0.429 nan 8.150 nan 0.000 0.442 243 L N -0.681 120.608 121.223 0.110 0.000 2.017 243 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 243 L C 2.700 179.641 176.870 0.118 0.000 1.073 243 L CA 1.885 56.784 54.840 0.097 0.000 0.745 243 L CB -0.473 41.631 42.059 0.074 0.000 0.894 243 L HN 0.540 nan 8.230 nan 0.000 0.432 244 E N 0.571 120.863 120.200 0.153 0.000 2.072 244 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 244 E C 2.096 178.779 176.600 0.139 0.000 0.985 244 E CA 1.487 57.971 56.400 0.139 0.000 0.801 244 E CB -0.418 29.378 29.700 0.160 0.000 0.750 244 E HN 0.306 nan 8.360 nan 0.000 0.452 245 G N 0.060 109.051 108.800 0.318 0.000 2.408 245 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 245 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 245 G C 1.698 176.702 174.900 0.173 0.000 1.150 245 G CA 0.970 46.241 45.100 0.284 0.000 0.776 245 G HN 0.253 nan 8.290 nan 0.000 0.542 246 V N 0.904 120.921 119.914 0.171 0.000 2.379 246 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 246 V C 3.088 179.281 176.094 0.165 0.000 1.044 246 V CA 2.084 64.481 62.300 0.161 0.000 1.036 246 V CB -0.435 31.457 31.823 0.116 0.000 0.664 246 V HN 0.346 nan 8.190 nan 0.000 0.453 247 S N 0.316 116.079 115.700 0.106 0.000 2.370 247 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 247 S C 2.230 176.851 174.600 0.034 0.000 1.033 247 S CA 1.531 59.769 58.200 0.064 0.000 1.011 247 S CB -0.514 62.712 63.200 0.042 0.000 0.852 247 S HN 0.652 nan 8.310 nan 0.000 0.457 248 A N 1.138 123.967 122.820 0.015 0.000 1.877 248 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 248 A C 1.897 179.476 177.584 -0.008 0.000 1.186 248 A CA 1.669 53.680 52.037 -0.044 0.000 0.620 248 A CB -0.990 17.925 19.000 -0.142 0.000 0.822 248 A HN 0.517 nan 8.150 nan 0.000 0.443 249 F N 0.771 120.683 119.950 -0.065 0.000 2.091 249 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 249 F C 1.863 177.645 175.800 -0.030 0.000 1.103 249 F CA 2.042 60.017 58.000 -0.042 0.000 1.228 249 F CB -0.377 38.615 39.000 -0.015 0.000 0.984 249 F HN 0.148 nan 8.300 nan 0.000 0.477 250 L N -0.096 121.053 121.223 -0.124 0.000 2.131 250 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 250 L C 1.815 178.563 176.870 -0.203 0.000 1.092 250 L CA 1.537 56.253 54.840 -0.207 0.000 0.759 250 L CB -0.635 41.423 42.059 -0.001 0.000 0.903 250 L HN 0.208 nan 8.230 nan 0.000 0.435 251 E N -0.093 120.025 120.200 -0.138 0.000 2.465 251 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 251 E C -0.265 176.257 176.600 -0.130 0.000 1.053 251 E CA -0.171 56.162 56.400 -0.112 0.000 0.869 251 E CB 0.277 29.936 29.700 -0.069 0.000 0.977 251 E HN 0.215 nan 8.360 nan 0.000 0.483 252 K N 1.190 121.478 120.400 -0.187 0.000 3.244 252 K HA -0.246 4.074 4.320 -0.000 0.000 0.270 252 K C -0.370 176.162 176.600 -0.112 0.000 1.016 252 K CA 0.637 56.822 56.287 -0.170 0.000 0.754 252 K CB -1.442 30.964 32.500 -0.157 0.000 1.326 252 K HN 0.313 nan 8.250 nan 0.000 0.465 253 R N -2.789 117.647 120.500 -0.106 0.000 2.781 253 R HA 0.743 5.083 4.340 -0.000 0.000 0.269 253 R C -0.451 175.775 176.300 -0.123 0.000 1.025 253 R CA -0.936 55.105 56.100 -0.098 0.000 0.914 253 R CB 0.984 31.230 30.300 -0.091 0.000 1.236 253 R HN 0.071 nan 8.270 nan 0.000 0.465 254 R N 1.285 121.702 120.500 -0.138 0.000 2.490 254 R HA 0.362 4.702 4.340 -0.000 0.000 0.280 254 R C -2.173 173.944 176.300 -0.305 0.000 1.077 254 R CA -1.569 54.407 56.100 -0.207 0.000 1.065 254 R CB -0.778 29.420 30.300 -0.170 0.000 1.003 254 R HN 0.623 nan 8.270 nan 0.000 0.470 255 P HA 0.284 nan 4.420 nan 0.000 0.275 255 P C -0.411 176.486 177.300 -0.671 0.000 1.227 255 P CA 0.101 62.746 63.100 -0.759 0.000 0.781 255 P CB 1.019 31.765 31.700 -1.589 0.000 0.906 256 E N 3.138 123.065 120.200 -0.456 0.000 1.964 256 E HA 0.087 4.437 4.350 -0.000 0.000 0.264 256 E C -0.054 176.286 176.600 -0.435 0.000 1.120 256 E CA -0.517 55.651 56.400 -0.386 0.000 1.061 256 E CB -0.793 28.773 29.700 -0.224 0.000 1.190 256 E HN 0.476 nan 8.360 nan 0.000 0.459 257 W N 0.461 121.529 121.300 -0.387 0.000 3.077 257 W HA 0.103 4.763 4.660 -0.001 0.000 0.266 257 W C 0.462 176.824 176.519 -0.262 0.000 1.300 257 W CA 0.507 57.684 57.345 -0.281 0.000 1.586 257 W CB 0.055 29.450 29.460 -0.109 0.000 1.103 257 W HN 0.812 nan 8.180 nan 0.000 0.652 258 H N 0.054 119.254 119.070 0.217 0.000 2.713 258 H HA -0.153 4.404 4.556 0.001 0.000 0.311 258 H C 0.514 175.918 175.328 0.127 0.000 1.175 258 H CA 1.392 57.519 56.048 0.132 0.000 1.143 258 H CB -2.511 27.309 29.762 0.096 0.000 1.434 258 H HN 0.078 nan 8.280 nan 0.000 0.418 259 T N -2.167 112.511 114.554 0.207 0.000 2.945 259 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 259 T C -2.526 172.250 174.700 0.127 0.000 1.025 259 T CA -2.172 60.022 62.100 0.158 0.000 1.039 259 T CB 2.859 71.829 68.868 0.170 0.000 1.068 259 T HN -0.138 nan 8.240 nan 0.000 0.497 260 P HA 0.267 nan 4.420 nan 0.000 0.268 260 P C -0.373 176.971 177.300 0.074 0.000 1.204 260 P CA -0.220 62.924 63.100 0.073 0.000 0.768 260 P CB 0.426 32.159 31.700 0.055 0.000 0.842 261 Q N 0.000 119.836 119.800 0.061 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 261 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481