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 1w0c_1_F DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRNDXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.614 174.700 -0.143 0.000 1.109 5 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 5 T CB 0.000 68.808 68.868 -0.101 0.000 0.612 6 V N 7.909 127.728 119.914 -0.158 0.000 2.370 6 V HA 0.580 4.700 4.120 0.000 0.000 0.283 6 V C -1.836 174.087 176.094 -0.286 0.000 1.023 6 V CA -1.683 60.478 62.300 -0.231 0.000 0.857 6 V CB 1.339 33.032 31.823 -0.217 0.000 0.985 6 V HN 0.679 nan 8.190 nan 0.000 0.443 7 P HA 0.250 nan 4.420 nan 0.000 0.271 7 P C -0.789 176.382 177.300 -0.214 0.000 1.218 7 P CA -0.043 62.844 63.100 -0.355 0.000 0.780 7 P CB 1.349 32.639 31.700 -0.683 0.000 0.901 8 V N 1.890 121.775 119.914 -0.048 0.000 2.495 8 V HA 0.640 4.760 4.120 0.000 0.000 0.298 8 V C 0.184 176.360 176.094 0.137 0.000 1.031 8 V CA -0.722 61.547 62.300 -0.053 0.000 0.871 8 V CB 1.557 33.298 31.823 -0.137 0.000 0.988 8 V HN 0.785 nan 8.190 nan 0.000 0.432 9 A N 4.727 127.595 122.820 0.081 0.000 2.343 9 A HA 0.839 5.159 4.320 0.000 0.000 0.316 9 A C -1.175 176.457 177.584 0.080 0.000 1.104 9 A CA -0.534 51.524 52.037 0.035 0.000 0.768 9 A CB 1.292 20.195 19.000 -0.161 0.000 1.213 9 A HN 0.805 nan 8.150 nan 0.000 0.456 10 L N 3.705 124.999 121.223 0.118 0.000 2.272 10 L HA 0.680 5.020 4.340 0.000 0.000 0.289 10 L C -1.025 175.892 176.870 0.079 0.000 1.032 10 L CA -0.142 54.779 54.840 0.135 0.000 0.810 10 L CB 1.402 43.566 42.059 0.176 0.000 1.205 10 L HN 0.369 nan 8.230 nan 0.000 0.422 11 V N 4.193 124.162 119.914 0.093 0.000 2.376 11 V HA 0.431 4.551 4.120 0.000 0.000 0.287 11 V C 0.309 176.480 176.094 0.128 0.000 1.015 11 V CA -0.439 61.905 62.300 0.073 0.000 0.834 11 V CB 1.527 33.386 31.823 0.060 0.000 1.001 11 V HN 0.889 nan 8.190 nan 0.000 0.428 12 T N 0.753 115.360 114.554 0.088 0.000 2.899 12 T HA 0.507 4.857 4.350 0.000 0.000 0.295 12 T C 1.114 175.959 174.700 0.242 0.000 1.033 12 T CA 0.349 62.528 62.100 0.130 0.000 1.084 12 T CB 1.318 70.119 68.868 -0.111 0.000 0.979 12 T HN 1.907 nan 8.240 nan 0.000 0.532 13 G N 0.732 109.809 108.800 0.462 0.000 2.366 13 G HA2 -0.040 3.920 3.960 0.000 0.000 0.299 13 G HA3 -0.040 3.920 3.960 0.000 0.000 0.299 13 G C 0.730 175.740 174.900 0.183 0.000 1.020 13 G CA 0.087 45.357 45.100 0.283 0.000 1.026 13 G HN 1.502 nan 8.290 nan 0.000 0.512 14 A N -0.832 122.100 122.820 0.186 0.000 2.218 14 A HA 0.651 4.971 4.320 0.000 0.000 0.209 14 A C 2.490 180.124 177.584 0.084 0.000 1.168 14 A CA 1.359 53.471 52.037 0.123 0.000 0.804 14 A CB -0.160 18.918 19.000 0.131 0.000 0.834 14 A HN 1.743 nan 8.150 nan 0.000 0.482 15 A N 0.386 123.256 122.820 0.084 0.000 2.015 15 A HA 0.091 4.411 4.320 0.000 0.000 0.219 15 A C 1.254 178.849 177.584 0.019 0.000 1.163 15 A CA 1.510 53.566 52.037 0.032 0.000 0.646 15 A CB -0.132 18.876 19.000 0.013 0.000 0.806 15 A HN 0.642 nan 8.150 nan 0.000 0.448 16 K N -3.491 116.930 120.400 0.036 0.000 2.454 16 K HA 0.531 4.851 4.320 0.000 0.000 0.279 16 K C -0.007 176.612 176.600 0.032 0.000 1.020 16 K CA -0.601 55.701 56.287 0.025 0.000 0.850 16 K CB 1.037 33.549 32.500 0.020 0.000 1.529 16 K HN 0.076 nan 8.250 nan 0.000 0.390 17 R N -0.837 119.678 120.500 0.025 0.000 3.657 17 R HA -0.275 4.065 4.340 0.000 0.000 0.533 17 R C 1.691 178.006 176.300 0.023 0.000 0.241 17 R CA 1.642 57.757 56.100 0.025 0.000 1.659 17 R CB -1.834 28.483 30.300 0.028 0.000 0.920 17 R HN 0.561 nan 8.270 nan 0.000 0.599 18 L N 0.055 121.290 121.223 0.021 0.000 2.012 18 L HA -0.166 4.174 4.340 0.000 0.000 0.210 18 L C 2.538 179.423 176.870 0.024 0.000 1.073 18 L CA 2.464 57.315 54.840 0.018 0.000 0.748 18 L CB -1.400 40.665 42.059 0.010 0.000 0.891 18 L HN 0.907 nan 8.230 nan 0.000 0.431 19 G N -0.365 108.456 108.800 0.036 0.000 2.422 19 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 19 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 19 G C 1.827 176.751 174.900 0.041 0.000 1.146 19 G CA 0.747 45.874 45.100 0.045 0.000 0.769 19 G HN 0.318 nan 8.290 nan 0.000 0.547 20 R N 0.198 120.719 120.500 0.035 0.000 2.073 20 R HA -0.038 4.302 4.340 0.000 0.000 0.234 20 R C 2.651 178.962 176.300 0.019 0.000 1.134 20 R CA 1.786 57.901 56.100 0.024 0.000 0.952 20 R CB -0.588 29.722 30.300 0.016 0.000 0.850 20 R HN 0.293 nan 8.270 nan 0.000 0.433 21 S N 0.238 115.950 115.700 0.019 0.000 2.359 21 S HA -0.114 4.356 4.470 0.000 0.000 0.224 21 S C 1.914 176.525 174.600 0.020 0.000 1.035 21 S CA 1.502 59.713 58.200 0.019 0.000 1.018 21 S CB -0.224 62.986 63.200 0.018 0.000 0.876 21 S HN 0.369 nan 8.310 nan 0.000 0.448 22 I N 1.489 122.068 120.570 0.015 0.000 2.163 22 I HA -0.224 3.946 4.170 0.000 0.000 0.243 22 I C 2.741 178.860 176.117 0.002 0.000 1.085 22 I CA 1.235 62.537 61.300 0.003 0.000 1.347 22 I CB -0.559 37.439 38.000 -0.004 0.000 1.044 22 I HN 0.348 nan 8.210 nan 0.000 0.408 23 A N 0.360 123.190 122.820 0.017 0.000 1.883 23 A HA -0.261 4.059 4.320 0.000 0.000 0.217 23 A C 2.226 179.842 177.584 0.054 0.000 1.186 23 A CA 1.993 54.048 52.037 0.031 0.000 0.624 23 A CB -0.659 18.363 19.000 0.037 0.000 0.822 23 A HN 0.476 nan 8.150 nan 0.000 0.444 24 E N -0.899 119.325 120.200 0.040 0.000 2.047 24 E HA -0.089 4.261 4.350 0.000 0.000 0.191 24 E C 2.223 178.881 176.600 0.096 0.000 0.987 24 E CA 0.728 57.160 56.400 0.054 0.000 0.799 24 E CB -0.412 29.303 29.700 0.025 0.000 0.752 24 E HN 0.604 nan 8.360 nan 0.000 0.449 25 G N 1.358 110.196 108.800 0.063 0.000 2.446 25 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 25 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 25 G C 1.587 176.533 174.900 0.077 0.000 1.168 25 G CA 0.629 45.766 45.100 0.062 0.000 0.771 25 G HN 0.083 nan 8.290 nan 0.000 0.551 26 L N -0.610 120.639 121.223 0.042 0.000 2.046 26 L HA -0.103 4.237 4.340 0.000 0.000 0.208 26 L C 2.685 179.672 176.870 0.195 0.000 1.077 26 L CA 1.301 56.151 54.840 0.015 0.000 0.747 26 L CB -0.512 41.421 42.059 -0.211 0.000 0.896 26 L HN 0.322 nan 8.230 nan 0.000 0.432 27 H N 0.296 119.410 119.070 0.073 0.000 2.387 27 H HA -0.166 4.390 4.556 0.000 0.000 0.299 27 H C 2.053 177.419 175.328 0.064 0.000 1.099 27 H CA 1.567 57.657 56.048 0.071 0.000 1.315 27 H CB 0.360 30.146 29.762 0.040 0.000 1.380 27 H HN 0.350 nan 8.280 nan 0.000 0.513 28 A N 0.913 123.828 122.820 0.157 0.000 2.015 28 A HA -0.099 4.221 4.320 0.000 0.000 0.219 28 A C 2.063 179.669 177.584 0.036 0.000 1.163 28 A CA 1.228 53.319 52.037 0.088 0.000 0.646 28 A CB -0.078 18.981 19.000 0.098 0.000 0.806 28 A HN 0.384 nan 8.150 nan 0.000 0.448 29 E N -1.372 118.874 120.200 0.078 0.000 2.489 29 E HA 0.193 4.543 4.350 0.000 0.000 0.193 29 E C 1.185 177.766 176.600 -0.033 0.000 1.057 29 E CA 0.715 57.158 56.400 0.072 0.000 0.866 29 E CB 0.131 29.942 29.700 0.185 0.000 0.916 29 E HN 0.773 nan 8.360 nan 0.000 0.500 30 G N 0.600 109.341 108.800 -0.098 0.000 2.192 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 30 G C -0.136 174.584 174.900 -0.301 0.000 0.999 30 G CA -0.479 44.480 45.100 -0.235 0.000 0.659 30 G HN 0.191 nan 8.290 nan 0.000 0.503 31 Y N 1.588 121.760 120.300 -0.214 0.000 2.411 31 Y HA 0.480 5.030 4.550 0.000 0.000 0.333 31 Y C 1.153 176.886 175.900 -0.279 0.000 1.186 31 Y CA 0.511 58.482 58.100 -0.215 0.000 1.381 31 Y CB 0.930 39.311 38.460 -0.131 0.000 1.273 31 Y HN 0.443 nan 8.280 nan 0.000 0.546 32 A N 3.241 125.893 122.820 -0.280 0.000 2.388 32 A HA 0.546 4.866 4.320 0.000 0.000 0.257 32 A C -0.792 176.562 177.584 -0.384 0.000 1.095 32 A CA -0.482 51.236 52.037 -0.533 0.000 0.791 32 A CB 0.146 18.312 19.000 -1.391 0.000 1.029 32 A HN 0.531 nan 8.150 nan 0.000 0.489 33 V N 2.140 121.953 119.914 -0.168 0.000 2.487 33 V HA 0.280 4.400 4.120 0.000 0.000 0.298 33 V C -0.205 176.017 176.094 0.213 0.000 1.028 33 V CA -0.688 61.635 62.300 0.039 0.000 0.860 33 V CB 1.372 33.262 31.823 0.112 0.000 0.991 33 V HN 1.018 nan 8.190 nan 0.000 0.427 34 C N 7.659 127.114 119.300 0.258 0.000 2.225 34 C HA 0.586 5.046 4.460 0.000 0.000 0.328 34 C C 0.099 175.222 174.990 0.222 0.000 1.187 34 C CA -0.653 58.557 59.018 0.320 0.000 1.665 34 C CB -1.511 26.431 27.740 0.337 0.000 2.253 34 C HN 0.784 nan 8.230 nan 0.000 0.497 35 L N 7.744 129.089 121.223 0.203 0.000 2.260 35 L HA 0.381 4.721 4.340 0.000 0.000 0.289 35 L C 0.811 177.827 176.870 0.244 0.000 1.057 35 L CA 0.006 54.958 54.840 0.187 0.000 0.811 35 L CB 0.156 42.297 42.059 0.138 0.000 1.184 35 L HN 0.696 nan 8.230 nan 0.000 0.429 36 H N 4.548 123.714 119.070 0.160 0.000 2.481 36 H HA 0.428 4.984 4.556 0.000 0.000 0.339 36 H C -1.403 174.068 175.328 0.238 0.000 1.131 36 H CA -0.379 55.758 56.048 0.148 0.000 1.301 36 H CB 1.613 31.422 29.762 0.079 0.000 1.476 36 H HN 0.608 nan 8.280 nan 0.000 0.529 37 Y N 1.589 121.389 120.300 -0.833 0.000 2.638 37 Y HA 0.264 4.814 4.550 0.000 0.000 0.335 37 Y C 0.007 175.579 175.900 -0.546 0.000 1.155 37 Y CA -0.883 56.895 58.100 -0.538 0.000 1.046 37 Y CB 1.181 39.530 38.460 -0.185 0.000 1.303 37 Y HN 0.715 nan 8.280 nan 0.000 0.460 38 H N 0.627 119.589 119.070 -0.181 0.000 2.329 38 H HA 0.412 4.968 4.556 0.000 0.000 0.285 38 H C 0.951 176.333 175.328 0.090 0.000 1.062 38 H CA 0.118 56.105 56.048 -0.102 0.000 1.511 38 H CB 0.735 30.530 29.762 0.055 0.000 1.471 38 H HN 0.777 nan 8.280 nan 0.000 0.613 39 R N 0.275 120.759 120.500 -0.027 0.000 2.189 39 R HA 0.172 4.512 4.340 0.000 0.000 0.203 39 R C 0.697 177.034 176.300 0.061 0.000 1.012 39 R CA 0.395 56.446 56.100 -0.082 0.000 1.015 39 R CB 0.540 30.750 30.300 -0.150 0.000 0.938 39 R HN 0.026 nan 8.270 nan 0.000 0.472 40 S N 1.303 117.068 115.700 0.109 0.000 4.069 40 S HA 0.179 4.649 4.470 0.000 0.000 0.192 40 S C 0.937 175.397 174.600 -0.234 0.000 1.441 40 S CA -0.186 58.006 58.200 -0.013 0.000 0.994 40 S CB 0.805 64.011 63.200 0.009 0.000 1.456 40 S HN 0.356 nan 8.310 nan 0.000 0.458 41 A N 2.360 125.011 122.820 -0.283 0.000 1.877 41 A HA -0.018 4.302 4.320 0.000 0.000 0.216 41 A C 2.347 179.676 177.584 -0.423 0.000 1.186 41 A CA 1.644 53.316 52.037 -0.607 0.000 0.620 41 A CB -0.972 17.908 19.000 -0.201 0.000 0.822 41 A HN 0.697 nan 8.150 nan 0.000 0.443 42 A N -0.500 122.189 122.820 -0.219 0.000 1.883 42 A HA -0.174 4.146 4.320 0.000 0.000 0.217 42 A C 1.940 179.435 177.584 -0.148 0.000 1.186 42 A CA 2.080 54.028 52.037 -0.149 0.000 0.624 42 A CB -0.546 18.399 19.000 -0.091 0.000 0.822 42 A HN 0.516 nan 8.150 nan 0.000 0.444 43 E N -0.321 119.793 120.200 -0.143 0.000 2.110 43 E HA -0.012 4.338 4.350 0.000 0.000 0.193 43 E C 2.221 178.746 176.600 -0.125 0.000 0.988 43 E CA 1.288 57.625 56.400 -0.105 0.000 0.804 43 E CB -0.333 29.325 29.700 -0.070 0.000 0.745 43 E HN 0.579 nan 8.360 nan 0.000 0.458 44 A N 0.981 123.672 122.820 -0.215 0.000 1.873 44 A HA -0.171 4.149 4.320 0.000 0.000 0.215 44 A C 1.849 179.334 177.584 -0.164 0.000 1.186 44 A CA 1.495 53.407 52.037 -0.209 0.000 0.616 44 A CB -0.502 18.255 19.000 -0.405 0.000 0.823 44 A HN 0.169 nan 8.150 nan 0.000 0.442 45 N N 0.668 119.241 118.700 -0.211 0.000 2.166 45 N HA -0.103 4.638 4.740 0.000 0.000 0.186 45 N C 1.843 177.305 175.510 -0.080 0.000 1.019 45 N CA 1.478 54.453 53.050 -0.124 0.000 0.856 45 N CB -0.568 37.843 38.487 -0.126 0.000 0.993 45 N HN 0.478 nan 8.380 nan 0.000 0.426 46 A N 1.145 123.914 122.820 -0.085 0.000 1.902 46 A HA -0.086 4.234 4.320 0.000 0.000 0.217 46 A C 2.250 179.803 177.584 -0.052 0.000 1.181 46 A CA 0.954 52.956 52.037 -0.059 0.000 0.623 46 A CB -0.658 18.308 19.000 -0.057 0.000 0.818 46 A HN 0.240 nan 8.150 nan 0.000 0.443 47 L N -0.337 120.852 121.223 -0.057 0.000 2.056 47 L HA -0.074 4.266 4.340 0.000 0.000 0.207 47 L C 2.546 179.383 176.870 -0.055 0.000 1.078 47 L CA 2.572 57.381 54.840 -0.052 0.000 0.749 47 L CB -0.763 41.270 42.059 -0.042 0.000 0.901 47 L HN 0.322 nan 8.230 nan 0.000 0.433 48 S N -0.722 114.954 115.700 -0.039 0.000 2.370 48 S HA -0.187 4.283 4.470 0.000 0.000 0.226 48 S C 2.151 176.740 174.600 -0.018 0.000 1.033 48 S CA 1.263 59.453 58.200 -0.017 0.000 1.011 48 S CB -0.482 62.719 63.200 0.003 0.000 0.852 48 S HN 0.674 nan 8.310 nan 0.000 0.457 49 A N 0.392 123.198 122.820 -0.023 0.000 1.902 49 A HA -0.049 4.271 4.320 0.000 0.000 0.217 49 A C 2.369 179.940 177.584 -0.021 0.000 1.181 49 A CA 2.212 54.240 52.037 -0.014 0.000 0.623 49 A CB -1.546 17.443 19.000 -0.017 0.000 0.818 49 A HN 0.573 nan 8.150 nan 0.000 0.443 50 T N 0.712 115.242 114.554 -0.040 0.000 2.622 50 T HA -0.133 4.217 4.350 0.000 0.000 0.266 50 T C 1.840 176.492 174.700 -0.081 0.000 1.047 50 T CA 1.635 63.705 62.100 -0.051 0.000 1.159 50 T CB -0.474 68.359 68.868 -0.060 0.000 0.863 50 T HN 0.387 nan 8.240 nan 0.000 0.422 51 L N 1.132 122.259 121.223 -0.159 0.000 2.012 51 L HA -0.139 4.201 4.340 0.000 0.000 0.210 51 L C 2.596 179.429 176.870 -0.062 0.000 1.073 51 L CA 1.156 55.792 54.840 -0.340 0.000 0.748 51 L CB -0.727 41.013 42.059 -0.530 0.000 0.891 51 L HN 0.242 nan 8.230 nan 0.000 0.431 52 N N 0.286 118.995 118.700 0.016 0.000 2.244 52 N HA -0.119 4.621 4.740 0.000 0.000 0.183 52 N C 1.865 177.420 175.510 0.074 0.000 1.016 52 N CA 1.421 54.523 53.050 0.087 0.000 0.866 52 N CB -0.141 38.395 38.487 0.082 0.000 0.980 52 N HN 0.322 nan 8.380 nan 0.000 0.430 53 A N 1.618 124.462 122.820 0.040 0.000 1.930 53 A HA -0.074 4.246 4.320 0.000 0.000 0.217 53 A C 2.162 179.778 177.584 0.053 0.000 1.175 53 A CA 0.913 52.973 52.037 0.038 0.000 0.627 53 A CB -0.188 18.823 19.000 0.019 0.000 0.815 53 A HN 0.208 nan 8.150 nan 0.000 0.443 54 R N -1.429 119.111 120.500 0.067 0.000 2.193 54 R HA 0.083 4.423 4.340 0.000 0.000 0.213 54 R C 0.608 176.988 176.300 0.134 0.000 1.055 54 R CA 0.837 56.998 56.100 0.103 0.000 0.995 54 R CB -0.009 30.373 30.300 0.138 0.000 0.893 54 R HN 0.442 nan 8.270 nan 0.000 0.459 55 R N 0.687 121.284 120.500 0.162 0.000 2.658 55 R HA 0.227 4.567 4.340 0.000 0.000 0.287 55 R C -3.000 173.392 176.300 0.154 0.000 1.209 55 R CA -1.562 54.623 56.100 0.141 0.000 1.046 55 R CB 1.800 32.175 30.300 0.125 0.000 1.247 55 R HN -0.172 nan 8.270 nan 0.000 0.405 56 P HA 0.059 nan 4.420 nan 0.000 0.268 56 P C -0.643 176.765 177.300 0.180 0.000 1.204 56 P CA 0.309 63.485 63.100 0.127 0.000 0.768 56 P CB 0.548 32.304 31.700 0.093 0.000 0.842 57 N N 1.484 120.318 118.700 0.224 0.000 2.740 57 N HA -0.182 4.558 4.740 0.000 0.000 0.248 57 N C -0.021 175.804 175.510 0.525 0.000 1.062 57 N CA 1.192 54.458 53.050 0.360 0.000 0.704 57 N CB -1.594 37.098 38.487 0.341 0.000 0.968 57 N HN 0.335 nan 8.380 nan 0.000 0.547 58 S N -2.159 113.783 115.700 0.403 0.000 2.629 58 S HA 0.696 5.166 4.470 0.000 0.000 0.236 58 S C 0.249 175.066 174.600 0.361 0.000 1.010 58 S CA 0.203 58.597 58.200 0.322 0.000 0.981 58 S CB 0.865 64.241 63.200 0.294 0.000 0.919 58 S HN 0.888 nan 8.310 nan 0.000 0.514 59 A N 1.441 124.541 122.820 0.467 0.000 2.513 59 A HA 0.717 5.037 4.320 0.000 0.000 0.296 59 A C -0.781 176.972 177.584 0.281 0.000 1.052 59 A CA -0.981 51.274 52.037 0.364 0.000 0.714 59 A CB 0.794 19.891 19.000 0.162 0.000 1.279 59 A HN 0.818 nan 8.150 nan 0.000 0.397 60 I N -0.708 120.010 120.570 0.247 0.000 3.108 60 I HA 0.955 5.125 4.170 0.000 0.000 0.312 60 I C -0.045 176.123 176.117 0.084 0.000 1.095 60 I CA -0.795 60.504 61.300 -0.001 0.000 1.000 60 I CB 2.499 40.296 38.000 -0.339 0.000 1.229 60 I HN 0.622 nan 8.210 nan 0.000 0.454 61 T N 0.400 114.995 114.554 0.069 0.000 2.912 61 T HA 0.812 5.162 4.350 0.000 0.000 0.288 61 T C -0.693 174.113 174.700 0.177 0.000 1.030 61 T CA -0.768 61.432 62.100 0.167 0.000 1.020 61 T CB 1.881 70.852 68.868 0.171 0.000 1.056 61 T HN 0.565 nan 8.240 nan 0.000 0.480 62 V N 2.313 122.343 119.914 0.194 0.000 2.653 62 V HA 0.398 4.518 4.120 0.000 0.000 0.298 62 V C -0.751 175.211 176.094 -0.220 0.000 1.097 62 V CA -0.827 61.501 62.300 0.047 0.000 0.908 62 V CB 1.814 33.693 31.823 0.093 0.000 1.024 62 V HN 0.995 nan 8.190 nan 0.000 0.435 63 Q N 3.047 122.610 119.800 -0.394 0.000 2.243 63 Q HA 0.826 5.166 4.340 0.000 0.000 0.252 63 Q C -0.609 175.239 176.000 -0.254 0.000 0.909 63 Q CA -0.162 55.185 55.803 -0.759 0.000 0.922 63 Q CB 1.947 30.272 28.738 -0.688 0.000 1.215 63 Q HN 1.024 nan 8.270 nan 0.000 0.427 64 A N 3.551 126.282 122.820 -0.149 0.000 2.547 64 A HA 0.241 4.561 4.320 0.000 0.000 0.298 64 A C -1.550 176.126 177.584 0.152 0.000 1.062 64 A CA -0.781 51.324 52.037 0.113 0.000 0.748 64 A CB 1.177 20.289 19.000 0.187 0.000 1.288 64 A HN 0.678 nan 8.150 nan 0.000 0.396 65 D N 2.077 122.482 120.400 0.008 0.000 2.317 65 D HA 0.385 5.025 4.640 0.000 0.000 0.252 65 D C 0.477 176.694 176.300 -0.138 0.000 1.174 65 D CA 0.007 53.821 54.000 -0.311 0.000 0.866 65 D CB 0.767 41.480 40.800 -0.144 0.000 1.127 65 D HN 0.412 nan 8.370 nan 0.000 0.467 66 L N 2.476 123.607 121.223 -0.154 0.000 2.667 66 L HA 0.105 4.446 4.340 0.000 0.000 0.232 66 L C 1.167 178.040 176.870 0.005 0.000 1.138 66 L CA -0.227 54.589 54.840 -0.040 0.000 0.921 66 L CB 0.014 42.049 42.059 -0.040 0.000 1.180 66 L HN 0.281 nan 8.230 nan 0.000 0.487 67 S N 0.697 116.383 115.700 -0.023 0.000 2.568 67 S HA -0.062 4.408 4.470 0.000 0.000 0.282 67 S C 0.759 175.408 174.600 0.081 0.000 1.338 67 S CA -0.354 57.873 58.200 0.045 0.000 1.045 67 S CB 0.419 63.645 63.200 0.044 0.000 0.873 67 S HN 0.310 nan 8.310 nan 0.000 0.516 68 N N 2.975 121.745 118.700 0.115 0.000 3.127 68 N HA 0.151 4.891 4.740 0.000 0.000 0.317 68 N C -0.561 175.010 175.510 0.101 0.000 1.242 68 N CA -0.117 53.012 53.050 0.131 0.000 1.203 68 N CB -0.910 37.662 38.487 0.142 0.000 1.462 68 N HN 0.501 nan 8.380 nan 0.000 0.546 69 V N -1.906 118.057 119.914 0.082 0.000 3.040 69 V HA 0.873 4.993 4.120 0.000 0.000 0.312 69 V C 0.001 176.127 176.094 0.053 0.000 1.115 69 V CA -1.614 60.724 62.300 0.064 0.000 0.998 69 V CB 1.223 33.082 31.823 0.061 0.000 1.042 69 V HN 0.207 nan 8.190 nan 0.000 0.433 70 A N 2.206 125.051 122.820 0.043 0.000 2.362 70 A HA 0.706 5.026 4.320 0.000 0.000 0.276 70 A C 0.593 178.197 177.584 0.032 0.000 1.153 70 A CA 0.268 52.325 52.037 0.032 0.000 0.813 70 A CB -0.197 18.819 19.000 0.026 0.000 1.081 70 A HN 1.438 nan 8.150 nan 0.000 0.507 71 T N 0.285 114.856 114.554 0.029 0.000 2.927 71 T HA 0.689 5.039 4.350 0.000 0.000 0.281 71 T C 0.380 175.095 174.700 0.024 0.000 0.998 71 T CA -0.133 61.986 62.100 0.032 0.000 1.019 71 T CB 1.361 70.252 68.868 0.038 0.000 1.061 71 T HN 1.332 nan 8.240 nan 0.000 0.518 72 A N 2.513 125.349 122.820 0.026 0.000 2.477 72 A HA 0.525 4.845 4.320 0.000 0.000 0.246 72 A C -1.406 176.187 177.584 0.016 0.000 1.078 72 A CA -1.058 50.991 52.037 0.020 0.000 0.770 72 A CB -1.344 17.669 19.000 0.021 0.000 1.011 72 A HN 0.804 nan 8.150 nan 0.000 0.494 81 A N 1.958 124.781 122.820 0.006 0.000 2.479 81 A HA 0.909 5.229 4.320 0.000 0.000 0.296 81 A C -3.236 174.353 177.584 0.008 0.000 1.121 81 A CA -1.920 50.121 52.037 0.007 0.000 0.743 81 A CB 0.281 19.285 19.000 0.007 0.000 1.323 81 A HN 0.216 nan 8.150 nan 0.000 0.415 82 P HA 0.261 nan 4.420 nan 0.000 0.265 82 P C -0.781 176.525 177.300 0.010 0.000 1.193 82 P CA 0.080 63.187 63.100 0.011 0.000 0.765 82 P CB 0.492 32.200 31.700 0.013 0.000 0.823 83 V N 3.562 123.481 119.914 0.009 0.000 2.364 83 V HA 0.229 4.349 4.120 0.000 0.000 0.272 83 V C 0.960 177.056 176.094 0.004 0.000 1.036 83 V CA -0.423 61.879 62.300 0.003 0.000 0.880 83 V CB 0.737 32.558 31.823 -0.003 0.000 0.991 83 V HN 0.679 nan 8.190 nan 0.000 0.460 84 T N 2.403 116.958 114.554 0.000 0.000 2.788 84 T HA 0.268 4.618 4.350 0.000 0.000 0.287 84 T C 1.059 175.749 174.700 -0.017 0.000 1.007 84 T CA -0.409 61.691 62.100 0.001 0.000 1.005 84 T CB 0.985 69.855 68.868 0.002 0.000 1.012 84 T HN 0.348 nan 8.240 nan 0.000 0.530 85 L N 0.719 121.944 121.223 0.003 0.000 2.083 85 L HA 0.094 4.434 4.340 0.000 0.000 0.209 85 L C 2.071 178.886 176.870 -0.093 0.000 1.083 85 L CA 1.592 56.445 54.840 0.021 0.000 0.752 85 L CB -1.435 40.719 42.059 0.158 0.000 0.899 85 L HN 0.806 nan 8.230 nan 0.000 0.433 86 F N 0.091 119.733 119.950 -0.513 0.000 2.102 86 F HA -0.219 4.308 4.527 0.000 0.000 0.298 86 F C 2.242 177.841 175.800 -0.336 0.000 1.105 86 F CA 2.190 59.712 58.000 -0.797 0.000 1.239 86 F CB -0.860 37.453 39.000 -1.146 0.000 0.991 86 F HN 0.092 nan 8.300 nan 0.000 0.474 87 T N 1.143 115.501 114.554 -0.326 0.000 2.684 87 T HA -0.208 4.142 4.350 0.000 0.000 0.267 87 T C 2.071 176.609 174.700 -0.269 0.000 1.036 87 T CA 1.815 63.728 62.100 -0.310 0.000 1.148 87 T CB -0.337 68.468 68.868 -0.105 0.000 0.863 87 T HN 0.280 nan 8.240 nan 0.000 0.436 88 R N 0.109 120.509 120.500 -0.167 0.000 2.091 88 R HA -0.065 4.275 4.340 0.000 0.000 0.238 88 R C 2.782 179.012 176.300 -0.117 0.000 1.136 88 R CA 1.388 57.427 56.100 -0.102 0.000 0.959 88 R CB -0.875 29.398 30.300 -0.046 0.000 0.856 88 R HN 0.396 nan 8.270 nan 0.000 0.437 89 C N 0.016 119.222 119.300 -0.158 0.000 2.446 89 C HA -0.025 4.435 4.460 0.000 0.000 0.277 89 C C 2.953 177.829 174.990 -0.190 0.000 1.275 89 C CA 0.704 59.645 59.018 -0.129 0.000 1.727 89 C CB -0.901 26.814 27.740 -0.042 0.000 2.010 89 C HN 0.586 nan 8.230 nan 0.000 0.486 90 A N 0.411 122.999 122.820 -0.388 0.000 1.933 90 A HA -0.209 4.111 4.320 0.000 0.000 0.218 90 A C 1.992 179.471 177.584 -0.176 0.000 1.175 90 A CA 1.651 53.469 52.037 -0.365 0.000 0.628 90 A CB -0.548 18.087 19.000 -0.609 0.000 0.814 90 A HN 0.718 nan 8.150 nan 0.000 0.444 91 E N -0.349 119.762 120.200 -0.150 0.000 2.208 91 E HA -0.050 4.300 4.350 0.000 0.000 0.193 91 E C 1.866 178.461 176.600 -0.009 0.000 0.988 91 E CA 0.341 56.701 56.400 -0.066 0.000 0.828 91 E CB -0.148 29.515 29.700 -0.061 0.000 0.763 91 E HN 0.557 nan 8.360 nan 0.000 0.478 92 L N 0.431 121.649 121.223 -0.008 0.000 1.994 92 L HA -0.184 4.156 4.340 0.000 0.000 0.208 92 L C 2.445 179.372 176.870 0.095 0.000 1.071 92 L CA 1.215 56.083 54.840 0.046 0.000 0.745 92 L CB -0.538 41.535 42.059 0.023 0.000 0.892 92 L HN 0.112 nan 8.230 nan 0.000 0.431 93 V N 0.160 120.131 119.914 0.094 0.000 2.343 93 V HA -0.286 3.834 4.120 0.000 0.000 0.247 93 V C 2.778 179.015 176.094 0.238 0.000 1.051 93 V CA 1.705 64.116 62.300 0.184 0.000 1.036 93 V CB -0.907 31.013 31.823 0.161 0.000 0.654 93 V HN 0.504 nan 8.190 nan 0.000 0.451 94 A N 0.080 122.978 122.820 0.129 0.000 1.940 94 A HA -0.185 4.135 4.320 0.000 0.000 0.219 94 A C 2.428 180.118 177.584 0.177 0.000 1.176 94 A CA 2.167 54.284 52.037 0.133 0.000 0.631 94 A CB -0.793 18.226 19.000 0.032 0.000 0.814 94 A HN 0.609 nan 8.150 nan 0.000 0.446 95 A N -1.128 121.773 122.820 0.135 0.000 1.978 95 A HA -0.183 4.137 4.320 0.000 0.000 0.220 95 A C 2.274 179.951 177.584 0.154 0.000 1.170 95 A CA 1.741 53.845 52.037 0.112 0.000 0.636 95 A CB -1.192 17.856 19.000 0.081 0.000 0.810 95 A HN 0.623 nan 8.150 nan 0.000 0.448 96 C N -2.501 116.939 119.300 0.233 0.000 2.466 96 C HA -0.031 4.429 4.460 0.000 0.000 0.278 96 C C 2.459 177.583 174.990 0.224 0.000 1.288 96 C CA 0.823 60.018 59.018 0.295 0.000 1.722 96 C CB -1.585 26.314 27.740 0.265 0.000 2.017 96 C HN 0.713 nan 8.230 nan 0.000 0.488 97 Y N 1.188 121.586 120.300 0.162 0.000 2.200 97 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 97 Y C 2.828 178.783 175.900 0.092 0.000 1.137 97 Y CA 1.966 60.141 58.100 0.125 0.000 1.163 97 Y CB -1.019 37.484 38.460 0.073 0.000 0.988 97 Y HN 0.246 nan 8.280 nan 0.000 0.518 98 T N -1.529 113.152 114.554 0.212 0.000 2.720 98 T HA -0.284 4.066 4.350 0.000 0.000 0.268 98 T C 1.546 176.261 174.700 0.024 0.000 1.037 98 T CA 2.196 64.356 62.100 0.100 0.000 1.144 98 T CB -0.424 68.488 68.868 0.073 0.000 0.864 98 T HN 0.483 nan 8.240 nan 0.000 0.444 99 H N -1.632 117.372 119.070 -0.110 0.000 2.431 99 H HA 0.084 4.640 4.556 0.000 0.000 0.295 99 H C 1.305 176.416 175.328 -0.362 0.000 1.038 99 H CA 0.996 56.829 56.048 -0.358 0.000 1.360 99 H CB 0.261 29.604 29.762 -0.697 0.000 1.433 99 H HN 0.312 nan 8.280 nan 0.000 0.536 100 W N -0.626 120.737 121.300 0.105 0.000 2.714 100 W HA 0.370 5.030 4.660 0.000 0.000 0.353 100 W C 1.031 177.528 176.519 -0.036 0.000 0.999 100 W CA 0.717 58.081 57.345 0.031 0.000 1.629 100 W CB 0.327 29.822 29.460 0.058 0.000 1.106 100 W HN 0.443 nan 8.180 nan 0.000 0.545 101 G N 2.550 111.441 108.800 0.151 0.000 2.166 101 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 101 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 101 G C 0.281 175.139 174.900 -0.071 0.000 0.986 101 G CA 0.899 46.060 45.100 0.102 0.000 0.683 101 G HN 0.369 nan 8.290 nan 0.000 0.527 102 R N -2.517 117.778 120.500 -0.341 0.000 2.733 102 R HA 0.713 5.053 4.340 0.000 0.000 0.272 102 R C -1.531 174.332 176.300 -0.728 0.000 1.029 102 R CA -0.495 55.205 56.100 -0.667 0.000 0.888 102 R CB 1.032 31.204 30.300 -0.213 0.000 1.251 102 R HN 0.645 nan 8.270 nan 0.000 0.464 103 C N 1.750 120.718 119.300 -0.553 0.000 2.892 103 C HA 0.358 4.818 4.460 0.000 0.000 0.360 103 C C -0.161 174.914 174.990 0.142 0.000 1.054 103 C CA -0.422 58.528 59.018 -0.113 0.000 1.326 103 C CB 0.668 28.407 27.740 -0.000 0.000 1.806 103 C HN 0.949 nan 8.230 nan 0.000 0.490 104 D N 1.945 122.490 120.400 0.242 0.000 2.324 104 D HA 0.136 4.776 4.640 0.000 0.000 0.212 104 D C 0.334 176.968 176.300 0.557 0.000 0.984 104 D CA 0.924 55.114 54.000 0.316 0.000 0.885 104 D CB 0.894 41.743 40.800 0.082 0.000 0.996 104 D HN 0.373 nan 8.370 nan 0.000 0.505 105 V N 1.627 121.799 119.914 0.431 0.000 2.709 105 V HA 0.345 4.465 4.120 0.000 0.000 0.308 105 V C -1.056 175.122 176.094 0.140 0.000 1.062 105 V CA -0.918 61.508 62.300 0.210 0.000 0.901 105 V CB 2.896 34.687 31.823 -0.054 0.000 1.003 105 V HN -0.039 nan 8.190 nan 0.000 0.425 106 L N 5.895 127.042 121.223 -0.126 0.000 2.356 106 L HA 0.783 5.123 4.340 0.000 0.000 0.277 106 L C -0.918 175.859 176.870 -0.155 0.000 0.996 106 L CA -0.135 54.613 54.840 -0.155 0.000 0.822 106 L CB 1.996 43.833 42.059 -0.371 0.000 1.256 106 L HN 0.409 nan 8.230 nan 0.000 0.413 107 V N 5.082 124.946 119.914 -0.084 0.000 2.326 107 V HA 0.435 4.555 4.120 0.000 0.000 0.281 107 V C -0.199 175.866 176.094 -0.049 0.000 1.015 107 V CA -0.692 61.565 62.300 -0.072 0.000 0.823 107 V CB 1.075 32.865 31.823 -0.055 0.000 1.009 107 V HN 0.720 nan 8.190 nan 0.000 0.436 108 N N 3.962 122.627 118.700 -0.059 0.000 2.508 108 N HA 0.088 4.828 4.740 0.000 0.000 0.253 108 N C 0.753 176.250 175.510 -0.021 0.000 1.145 108 N CA 0.183 53.206 53.050 -0.044 0.000 0.973 108 N CB 0.769 39.225 38.487 -0.051 0.000 1.305 108 N HN 0.776 nan 8.380 nan 0.000 0.506 109 N N 1.297 119.998 118.700 0.001 0.000 2.463 109 N HA 0.070 4.810 4.740 0.000 0.000 0.183 109 N C 0.159 175.698 175.510 0.049 0.000 1.064 109 N CA -0.181 52.883 53.050 0.023 0.000 0.879 109 N CB 0.291 38.799 38.487 0.035 0.000 1.148 109 N HN 0.382 nan 8.380 nan 0.000 0.451 110 A N 0.302 123.161 122.820 0.065 0.000 2.540 110 A HA 0.422 4.742 4.320 0.000 0.000 0.239 110 A C -0.030 177.606 177.584 0.087 0.000 1.061 110 A CA 0.406 52.506 52.037 0.105 0.000 0.758 110 A CB -0.107 18.969 19.000 0.126 0.000 0.991 110 A HN 0.306 nan 8.150 nan 0.000 0.502 111 S N 1.569 117.341 115.700 0.119 0.000 2.590 111 S HA 0.487 4.957 4.470 0.000 0.000 0.286 111 S C -0.450 174.259 174.600 0.181 0.000 1.147 111 S CA -0.055 58.224 58.200 0.131 0.000 0.963 111 S CB 0.426 63.704 63.200 0.129 0.000 1.124 111 S HN 1.741 nan 8.310 nan 0.000 0.458 112 S N 3.637 119.444 115.700 0.177 0.000 2.586 112 S HA 0.803 5.273 4.470 0.000 0.000 0.274 112 S C -0.670 174.037 174.600 0.178 0.000 1.281 112 S CA -0.587 57.734 58.200 0.202 0.000 1.035 112 S CB 0.907 64.234 63.200 0.211 0.000 0.962 112 S HN 1.134 nan 8.310 nan 0.000 0.512 113 F N 3.354 123.280 119.950 -0.040 0.000 2.831 113 F HA 0.593 5.120 4.527 0.000 0.000 0.346 113 F C -1.778 174.040 175.800 0.029 0.000 1.224 113 F CA -0.747 57.164 58.000 -0.148 0.000 1.048 113 F CB 0.809 39.679 39.000 -0.217 0.000 1.339 113 F HN 0.811 nan 8.300 nan 0.000 0.514 114 Y N 3.268 123.367 120.300 -0.335 0.000 2.641 114 Y HA 0.736 5.287 4.550 0.000 0.000 0.333 114 Y C -3.296 172.215 175.900 -0.648 0.000 1.174 114 Y CA -3.297 54.557 58.100 -0.411 0.000 1.057 114 Y CB 0.311 38.655 38.460 -0.192 0.000 1.322 114 Y HN 0.264 nan 8.280 nan 0.000 0.457 115 P HA 0.206 nan 4.420 nan 0.000 0.268 115 P C -0.289 176.822 177.300 -0.316 0.000 1.204 115 P CA 0.030 62.594 63.100 -0.892 0.000 0.768 115 P CB 0.679 31.997 31.700 -0.636 0.000 0.842 116 T N 0.126 114.522 114.554 -0.264 0.000 3.317 116 T HA 0.451 4.801 4.350 0.000 0.000 0.361 116 T C -2.695 171.963 174.700 -0.069 0.000 1.499 116 T CA -2.289 59.759 62.100 -0.087 0.000 1.529 116 T CB -0.137 68.720 68.868 -0.019 0.000 0.997 116 T HN 0.068 nan 8.240 nan 0.000 0.624 117 P HA 0.332 nan 4.420 nan 0.000 0.272 117 P C 0.705 177.999 177.300 -0.011 0.000 1.230 117 P CA -0.684 62.391 63.100 -0.042 0.000 0.788 117 P CB 0.917 32.591 31.700 -0.043 0.000 0.949 118 L N -0.222 121.002 121.223 0.002 0.000 2.249 118 L HA 0.126 4.466 4.340 0.000 0.000 0.207 118 L C 0.872 177.746 176.870 0.006 0.000 1.090 118 L CA 0.813 55.658 54.840 0.009 0.000 0.802 118 L CB -0.395 41.674 42.059 0.016 0.000 0.947 118 L HN 0.253 nan 8.230 nan 0.000 0.453 119 L N -2.142 119.083 121.223 0.005 0.000 2.235 119 L HA 0.491 4.831 4.340 0.000 0.000 0.260 119 L C 0.444 177.314 176.870 0.001 0.000 1.025 119 L CA -0.986 53.857 54.840 0.004 0.000 0.836 119 L CB 1.300 43.364 42.059 0.007 0.000 1.395 119 L HN -0.136 nan 8.230 nan 0.000 0.443 120 R N 0.023 120.525 120.500 0.002 0.000 1.734 120 R HA 0.180 4.520 4.340 0.000 0.000 0.117 120 R C 1.033 177.335 176.300 0.004 0.000 1.243 120 R CA -0.198 55.902 56.100 0.001 0.000 1.776 120 R CB -0.342 29.958 30.300 0.001 0.000 1.324 120 R HN 0.560 nan 8.270 nan 0.000 0.640 121 N N 0.349 119.051 118.700 0.004 0.000 2.272 121 N HA -0.138 4.603 4.740 0.000 0.000 0.185 121 N C -0.044 175.470 175.510 0.007 0.000 1.014 121 N CA 1.273 54.327 53.050 0.006 0.000 0.870 121 N CB 0.218 38.708 38.487 0.005 0.000 0.975 121 N HN 0.224 nan 8.380 nan 0.000 0.433 132 D N -1.861 118.539 120.400 -0.001 0.000 3.333 132 D HA 0.043 4.683 4.640 0.000 0.000 0.281 132 D C 1.102 177.405 176.300 0.006 0.000 1.578 132 D CA 0.406 54.406 54.000 -0.000 0.000 0.857 132 D CB -0.548 40.249 40.800 -0.005 0.000 1.603 132 D HN 0.568 nan 8.370 nan 0.000 0.508 133 R N 0.889 121.393 120.500 0.008 0.000 2.193 133 R HA 0.157 4.497 4.340 0.000 0.000 0.213 133 R C 1.217 177.527 176.300 0.017 0.000 1.055 133 R CA 1.353 57.460 56.100 0.012 0.000 0.995 133 R CB -0.284 30.022 30.300 0.010 0.000 0.893 133 R HN 0.124 nan 8.270 nan 0.000 0.459 134 E N 0.764 120.972 120.200 0.014 0.000 2.107 134 E HA 0.057 4.407 4.350 0.000 0.000 0.191 134 E C 1.971 178.584 176.600 0.022 0.000 0.982 134 E CA 1.476 57.887 56.400 0.019 0.000 0.809 134 E CB -0.174 29.534 29.700 0.014 0.000 0.756 134 E HN 0.493 nan 8.360 nan 0.000 0.459 135 A N 0.493 123.321 122.820 0.013 0.000 1.969 135 A HA -0.154 4.166 4.320 0.000 0.000 0.218 135 A C 2.068 179.674 177.584 0.037 0.000 1.169 135 A CA 1.107 53.150 52.037 0.011 0.000 0.635 135 A CB -0.252 18.743 19.000 -0.010 0.000 0.810 135 A HN 0.139 nan 8.150 nan 0.000 0.445 136 M N -1.277 118.346 119.600 0.038 0.000 2.160 136 M HA -0.048 4.432 4.480 0.000 0.000 0.264 136 M C 1.955 178.296 176.300 0.069 0.000 1.073 136 M CA 1.411 56.743 55.300 0.054 0.000 1.142 136 M CB -0.831 31.793 32.600 0.039 0.000 1.358 136 M HN 0.343 nan 8.290 nan 0.000 0.422 137 E N 0.019 120.252 120.200 0.055 0.000 2.204 137 E HA -0.105 4.246 4.350 0.000 0.000 0.194 137 E C 1.910 178.557 176.600 0.079 0.000 0.989 137 E CA 1.712 58.147 56.400 0.059 0.000 0.824 137 E CB -0.260 29.465 29.700 0.041 0.000 0.756 137 E HN 0.598 nan 8.360 nan 0.000 0.477 138 T N -2.581 112.022 114.554 0.082 0.000 2.978 138 T HA 0.151 4.501 4.350 0.000 0.000 0.262 138 T C 2.045 176.841 174.700 0.160 0.000 1.063 138 T CA 0.646 62.809 62.100 0.104 0.000 1.140 138 T CB -0.130 68.786 68.868 0.081 0.000 0.886 138 T HN 0.097 nan 8.240 nan 0.000 0.470 139 A N 2.073 125.003 122.820 0.183 0.000 1.865 139 A HA -0.090 4.230 4.320 0.000 0.000 0.217 139 A C 2.619 180.333 177.584 0.218 0.000 1.191 139 A CA 2.364 54.574 52.037 0.289 0.000 0.623 139 A CB -1.675 17.500 19.000 0.292 0.000 0.826 139 A HN 0.520 nan 8.150 nan 0.000 0.444 140 T N 0.162 114.827 114.554 0.184 0.000 2.720 140 T HA -0.065 4.285 4.350 0.000 0.000 0.268 140 T C 2.147 176.988 174.700 0.236 0.000 1.037 140 T CA 1.794 64.026 62.100 0.220 0.000 1.144 140 T CB -0.421 68.534 68.868 0.146 0.000 0.864 140 T HN 0.617 nan 8.240 nan 0.000 0.444 141 A N 0.964 123.886 122.820 0.170 0.000 1.929 141 A HA -0.050 4.270 4.320 0.000 0.000 0.216 141 A C 2.088 179.771 177.584 0.164 0.000 1.176 141 A CA 1.772 53.901 52.037 0.154 0.000 0.628 141 A CB -0.533 18.536 19.000 0.114 0.000 0.816 141 A HN 0.483 nan 8.150 nan 0.000 0.444 142 D N -0.129 120.374 120.400 0.172 0.000 2.106 142 D HA -0.055 4.585 4.640 0.000 0.000 0.203 142 D C 1.890 178.263 176.300 0.120 0.000 0.977 142 D CA 1.149 55.249 54.000 0.166 0.000 0.844 142 D CB -0.216 40.736 40.800 0.253 0.000 1.002 142 D HN 0.337 nan 8.370 nan 0.000 0.461 143 L N -0.657 120.608 121.223 0.071 0.000 1.989 143 L HA -0.130 4.210 4.340 0.000 0.000 0.211 143 L C 2.403 179.216 176.870 -0.095 0.000 1.071 143 L CA 0.960 55.760 54.840 -0.066 0.000 0.749 143 L CB -0.542 41.411 42.059 -0.176 0.000 0.890 143 L HN 0.060 nan 8.230 nan 0.000 0.431 144 F N 0.116 120.072 119.950 0.010 0.000 2.293 144 F HA -0.069 4.458 4.527 0.000 0.000 0.300 144 F C 2.352 178.157 175.800 0.008 0.000 1.086 144 F CA 1.222 59.220 58.000 -0.003 0.000 1.375 144 F CB -0.859 38.136 39.000 -0.008 0.000 1.045 144 F HN 0.002 nan 8.300 nan 0.000 0.516 145 G N -0.454 108.465 108.800 0.198 0.000 2.434 145 G HA2 -0.262 3.698 3.960 0.000 0.000 0.214 145 G HA3 -0.262 3.698 3.960 0.000 0.000 0.214 145 G C 1.836 176.792 174.900 0.093 0.000 1.202 145 G CA 1.112 46.300 45.100 0.145 0.000 0.788 145 G HN 0.414 nan 8.290 nan 0.000 0.539 146 S N 0.955 116.696 115.700 0.067 0.000 2.356 146 S HA -0.126 4.344 4.470 0.000 0.000 0.223 146 S C 2.051 176.665 174.600 0.024 0.000 1.032 146 S CA 1.557 59.785 58.200 0.046 0.000 1.005 146 S CB -0.438 62.803 63.200 0.068 0.000 0.867 146 S HN 0.346 nan 8.310 nan 0.000 0.449 147 N N 1.487 120.183 118.700 -0.007 0.000 2.376 147 N HA 0.268 5.008 4.740 0.000 0.000 0.177 147 N C 1.446 176.922 175.510 -0.056 0.000 1.024 147 N CA 1.187 54.203 53.050 -0.056 0.000 0.893 147 N CB 0.070 38.466 38.487 -0.151 0.000 0.980 147 N HN 0.653 nan 8.380 nan 0.000 0.439 148 A N 0.116 122.931 122.820 -0.008 0.000 1.865 148 A HA 0.213 4.533 4.320 0.000 0.000 0.204 148 A C 1.704 179.314 177.584 0.042 0.000 1.791 148 A CA -0.137 51.915 52.037 0.025 0.000 1.067 148 A CB -0.025 19.024 19.000 0.081 0.000 1.069 148 A HN -0.057 nan 8.150 nan 0.000 0.556 149 I N 1.397 122.010 120.570 0.072 0.000 2.142 149 I HA -0.192 3.978 4.170 0.000 0.000 0.240 149 I C 2.933 179.073 176.117 0.038 0.000 1.078 149 I CA 1.883 63.184 61.300 0.002 0.000 1.343 149 I CB -1.773 36.274 38.000 0.078 0.000 1.046 149 I HN 0.359 nan 8.210 nan 0.000 0.405 150 A N 1.653 124.551 122.820 0.129 0.000 1.883 150 A HA -0.136 4.184 4.320 0.000 0.000 0.217 150 A C 0.287 177.931 177.584 0.100 0.000 1.186 150 A CA 1.826 53.962 52.037 0.166 0.000 0.624 150 A CB -2.117 16.938 19.000 0.092 0.000 0.822 150 A HN 0.284 nan 8.150 nan 0.000 0.444 151 P HA -0.237 nan 4.420 nan 0.000 0.216 151 P C 1.505 178.819 177.300 0.024 0.000 1.154 151 P CA 1.646 64.755 63.100 0.014 0.000 0.865 151 P CB -0.234 31.466 31.700 0.001 0.000 0.789 152 Y N -0.788 119.443 120.300 -0.114 0.000 2.145 152 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 152 Y C 2.035 177.885 175.900 -0.084 0.000 1.145 152 Y CA 1.620 59.617 58.100 -0.171 0.000 1.148 152 Y CB -1.025 37.235 38.460 -0.333 0.000 0.981 152 Y HN -0.196 nan 8.280 nan 0.000 0.507 153 F N -0.081 119.898 119.950 0.049 0.000 2.186 153 F HA -0.153 4.374 4.527 0.000 0.000 0.299 153 F C 2.250 178.008 175.800 -0.070 0.000 1.090 153 F CA 1.117 59.129 58.000 0.019 0.000 1.307 153 F CB -1.085 38.053 39.000 0.230 0.000 1.019 153 F HN 0.075 nan 8.300 nan 0.000 0.489 154 L N -0.368 120.927 121.223 0.120 0.000 2.012 154 L HA -0.260 4.080 4.340 0.000 0.000 0.210 154 L C 2.436 179.331 176.870 0.041 0.000 1.073 154 L CA 1.376 56.246 54.840 0.051 0.000 0.748 154 L CB -0.668 41.401 42.059 0.017 0.000 0.891 154 L HN 0.094 nan 8.230 nan 0.000 0.431 155 I N -0.517 120.032 120.570 -0.034 0.000 2.208 155 I HA -0.342 3.828 4.170 0.000 0.000 0.245 155 I C 2.692 178.798 176.117 -0.018 0.000 1.097 155 I CA 1.349 62.618 61.300 -0.051 0.000 1.363 155 I CB -0.378 37.557 38.000 -0.107 0.000 1.051 155 I HN 0.273 nan 8.210 nan 0.000 0.413 156 K N 1.084 121.391 120.400 -0.155 0.000 2.001 156 K HA -0.250 4.070 4.320 0.000 0.000 0.214 156 K C 2.249 178.803 176.600 -0.077 0.000 1.050 156 K CA 1.866 58.063 56.287 -0.150 0.000 0.934 156 K CB -0.204 32.176 32.500 -0.200 0.000 0.718 156 K HN 0.309 nan 8.250 nan 0.000 0.443 157 A N 0.929 123.728 122.820 -0.036 0.000 1.873 157 A HA -0.230 4.090 4.320 0.000 0.000 0.218 157 A C 2.040 179.664 177.584 0.067 0.000 1.193 157 A CA 1.771 53.782 52.037 -0.043 0.000 0.629 157 A CB -1.047 17.906 19.000 -0.079 0.000 0.826 157 A HN 0.506 nan 8.150 nan 0.000 0.447 158 F N 0.857 120.803 119.950 -0.007 0.000 2.115 158 F HA -0.242 4.285 4.527 0.000 0.000 0.300 158 F C 2.515 178.321 175.800 0.009 0.000 1.092 158 F CA 1.722 59.747 58.000 0.040 0.000 1.245 158 F CB -0.312 38.710 39.000 0.035 0.000 0.995 158 F HN 0.256 nan 8.300 nan 0.000 0.481 159 A N -1.152 121.814 122.820 0.242 0.000 1.929 159 A HA -0.164 4.156 4.320 0.000 0.000 0.216 159 A C 2.048 179.691 177.584 0.098 0.000 1.176 159 A CA 1.562 53.688 52.037 0.148 0.000 0.628 159 A CB -1.266 17.835 19.000 0.167 0.000 0.816 159 A HN 0.642 nan 8.150 nan 0.000 0.444 160 H N -1.066 117.977 119.070 -0.046 0.000 2.491 160 H HA -0.011 4.545 4.556 0.000 0.000 0.290 160 H C 1.814 177.052 175.328 -0.149 0.000 1.050 160 H CA 0.788 56.793 56.048 -0.071 0.000 1.309 160 H CB 0.273 30.017 29.762 -0.029 0.000 1.392 160 H HN 0.296 nan 8.280 nan 0.000 0.554 161 R N 0.233 120.666 120.500 -0.111 0.000 2.223 161 R HA 0.014 4.354 4.340 0.000 0.000 0.198 161 R C 2.199 178.356 176.300 -0.239 0.000 0.984 161 R CA 0.260 56.166 56.100 -0.323 0.000 1.018 161 R CB -0.234 29.651 30.300 -0.692 0.000 0.945 161 R HN 0.159 nan 8.270 nan 0.000 0.479 162 V N 1.330 121.092 119.914 -0.253 0.000 2.283 162 V HA -0.124 3.996 4.120 0.000 0.000 0.243 162 V C 2.530 178.527 176.094 -0.162 0.000 1.039 162 V CA 1.880 64.004 62.300 -0.293 0.000 1.016 162 V CB -0.817 30.634 31.823 -0.621 0.000 0.650 162 V HN 0.249 nan 8.190 nan 0.000 0.449 163 A N 0.620 123.358 122.820 -0.138 0.000 1.940 163 A HA -0.135 4.185 4.320 0.000 0.000 0.219 163 A C 2.284 179.810 177.584 -0.096 0.000 1.176 163 A CA 2.005 53.979 52.037 -0.104 0.000 0.631 163 A CB -1.105 17.827 19.000 -0.113 0.000 0.814 163 A HN 0.572 nan 8.150 nan 0.000 0.446 164 G N -1.285 107.450 108.800 -0.108 0.000 2.650 164 G HA2 0.206 4.166 3.960 0.000 0.000 0.214 164 G HA3 0.206 4.166 3.960 0.000 0.000 0.214 164 G C 0.602 175.461 174.900 -0.068 0.000 1.136 164 G CA 0.886 45.928 45.100 -0.097 0.000 0.789 164 G HN 0.428 nan 8.290 nan 0.000 0.536 165 T N 2.677 117.206 114.554 -0.041 0.000 2.869 165 T HA 0.405 4.756 4.350 0.000 0.000 0.295 165 T C -2.527 172.162 174.700 -0.018 0.000 0.987 165 T CA -1.077 61.029 62.100 0.010 0.000 1.109 165 T CB 1.838 70.771 68.868 0.108 0.000 0.932 165 T HN -0.102 nan 8.240 nan 0.000 0.518 166 P HA 0.189 nan 4.420 nan 0.000 0.268 166 P C 0.649 177.928 177.300 -0.035 0.000 1.204 166 P CA -0.222 62.815 63.100 -0.105 0.000 0.768 166 P CB 0.367 31.914 31.700 -0.254 0.000 0.842 167 A N 4.599 127.416 122.820 -0.004 0.000 1.971 167 A HA -0.290 4.030 4.320 0.000 0.000 0.222 167 A C 1.969 179.601 177.584 0.080 0.000 1.182 167 A CA 1.743 53.805 52.037 0.043 0.000 0.649 167 A CB -1.098 17.920 19.000 0.030 0.000 0.818 167 A HN 0.564 nan 8.150 nan 0.000 0.458 168 K N -2.060 118.380 120.400 0.068 0.000 2.515 168 K HA -0.148 4.172 4.320 0.000 0.000 0.196 168 K C 0.823 177.635 176.600 0.354 0.000 1.038 168 K CA 1.178 57.560 56.287 0.157 0.000 0.967 168 K CB -0.066 32.510 32.500 0.127 0.000 0.780 168 K HN 0.677 nan 8.250 nan 0.000 0.483 169 H N -1.165 117.934 119.070 0.048 0.000 3.255 169 H HA 0.219 4.775 4.556 0.000 0.000 0.256 169 H C -0.116 175.257 175.328 0.075 0.000 1.049 169 H CA -0.263 55.817 56.048 0.053 0.000 1.202 169 H CB 0.515 30.313 29.762 0.060 0.000 1.497 169 H HN -0.057 nan 8.280 nan 0.000 0.503 170 R N 0.721 121.359 120.500 0.229 0.000 2.734 170 R HA 0.250 4.590 4.340 0.000 0.000 0.266 170 R C 0.900 177.274 176.300 0.123 0.000 1.044 170 R CA 0.443 56.694 56.100 0.253 0.000 1.128 170 R CB 0.397 30.875 30.300 0.297 0.000 1.010 170 R HN 0.239 nan 8.270 nan 0.000 0.461 171 G N -0.349 108.440 108.800 -0.019 0.000 2.683 171 G HA2 0.084 4.044 3.960 0.000 0.000 0.260 171 G HA3 0.084 4.044 3.960 0.000 0.000 0.260 171 G C 0.607 175.328 174.900 -0.299 0.000 1.238 171 G CA -0.096 44.803 45.100 -0.336 0.000 0.934 171 G HN 0.684 nan 8.290 nan 0.000 0.534 172 T N -3.256 111.136 114.554 -0.270 0.000 3.043 172 T HA 0.211 4.561 4.350 0.000 0.000 0.272 172 T C 0.504 175.138 174.700 -0.109 0.000 0.990 172 T CA -0.254 61.773 62.100 -0.122 0.000 0.897 172 T CB 0.262 69.090 68.868 -0.066 0.000 1.111 172 T HN 0.365 nan 8.240 nan 0.000 0.529 173 N N 0.799 119.376 118.700 -0.205 0.000 2.711 173 N HA 0.252 4.992 4.740 0.000 0.000 0.263 173 N C -1.851 173.632 175.510 -0.046 0.000 1.667 173 N CA -0.592 52.410 53.050 -0.079 0.000 0.785 173 N CB 0.072 38.532 38.487 -0.045 0.000 1.231 173 N HN 0.236 nan 8.380 nan 0.000 0.503 174 Y N 0.399 120.775 120.300 0.127 0.000 2.436 174 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 174 Y C 0.875 176.862 175.900 0.145 0.000 1.049 174 Y CA 0.020 58.247 58.100 0.212 0.000 1.294 174 Y CB 1.075 39.690 38.460 0.257 0.000 1.179 174 Y HN 0.133 nan 8.280 nan 0.000 0.520 175 S N 4.694 120.559 115.700 0.275 0.000 2.575 175 S HA 0.692 5.162 4.470 0.000 0.000 0.278 175 S C -1.170 173.369 174.600 -0.101 0.000 1.139 175 S CA -0.626 57.610 58.200 0.060 0.000 0.954 175 S CB 0.398 63.608 63.200 0.015 0.000 1.054 175 S HN 0.534 nan 8.310 nan 0.000 0.483 176 I N 5.206 125.675 120.570 -0.168 0.000 2.406 176 I HA 0.489 4.659 4.170 0.000 0.000 0.290 176 I C -0.835 175.192 176.117 -0.150 0.000 0.999 176 I CA -0.801 60.346 61.300 -0.255 0.000 1.124 176 I CB 1.592 39.391 38.000 -0.335 0.000 1.289 176 I HN 0.456 nan 8.210 nan 0.000 0.441 177 I N 5.613 126.103 120.570 -0.133 0.000 2.404 177 I HA 0.357 4.527 4.170 0.000 0.000 0.293 177 I C -0.409 175.661 176.117 -0.078 0.000 0.992 177 I CA -0.692 60.555 61.300 -0.088 0.000 1.149 177 I CB 1.486 39.443 38.000 -0.073 0.000 1.315 177 I HN 0.498 nan 8.210 nan 0.000 0.446 178 N N 6.747 125.411 118.700 -0.061 0.000 2.446 178 N HA 0.334 5.074 4.740 0.000 0.000 0.265 178 N C -0.447 175.040 175.510 -0.039 0.000 0.975 178 N CA -0.666 52.353 53.050 -0.052 0.000 0.928 178 N CB 1.761 40.217 38.487 -0.052 0.000 1.160 178 N HN 0.344 nan 8.380 nan 0.000 0.495 179 M N 2.791 122.372 119.600 -0.032 0.000 2.429 179 M HA 0.089 4.569 4.480 0.000 0.000 0.334 179 M C 0.737 177.019 176.300 -0.030 0.000 1.560 179 M CA -0.186 55.101 55.300 -0.022 0.000 1.291 179 M CB -0.812 31.782 32.600 -0.010 0.000 1.754 179 M HN 0.286 nan 8.290 nan 0.000 0.456 180 V N 0.080 119.974 119.914 -0.033 0.000 4.219 180 V HA 0.698 4.818 4.120 0.000 0.000 0.275 180 V C -0.160 175.915 176.094 -0.032 0.000 1.240 180 V CA -0.671 61.600 62.300 -0.048 0.000 0.821 180 V CB 1.346 33.139 31.823 -0.051 0.000 1.250 180 V HN 0.650 nan 8.190 nan 0.000 0.428 181 D N -1.419 118.960 120.400 -0.036 0.000 2.736 181 D HA 0.622 5.262 4.640 0.000 0.000 0.243 181 D C 0.441 176.733 176.300 -0.013 0.000 1.304 181 D CA 0.085 54.081 54.000 -0.008 0.000 0.934 181 D CB 1.962 42.778 40.800 0.027 0.000 1.382 181 D HN 0.821 nan 8.370 nan 0.000 0.571 182 A N 3.821 126.638 122.820 -0.004 0.000 2.067 182 A HA -0.090 4.230 4.320 0.000 0.000 0.219 182 A C 1.560 179.129 177.584 -0.025 0.000 1.158 182 A CA 0.974 53.005 52.037 -0.009 0.000 0.661 182 A CB -0.154 18.849 19.000 0.006 0.000 0.801 182 A HN 0.564 nan 8.150 nan 0.000 0.452 183 M N 0.049 119.639 119.600 -0.017 0.000 2.428 183 M HA 0.028 4.508 4.480 0.000 0.000 0.239 183 M C 1.678 177.961 176.300 -0.029 0.000 1.121 183 M CA 1.253 56.524 55.300 -0.049 0.000 1.019 183 M CB -1.261 31.313 32.600 -0.044 0.000 1.485 183 M HN 0.543 nan 8.290 nan 0.000 0.484 184 T N -1.401 113.146 114.554 -0.010 0.000 2.962 184 T HA -0.048 4.302 4.350 0.000 0.000 0.270 184 T C 1.461 176.150 174.700 -0.018 0.000 1.088 184 T CA 1.026 63.123 62.100 -0.004 0.000 1.127 184 T CB -0.305 68.539 68.868 -0.041 0.000 0.883 184 T HN 0.226 nan 8.240 nan 0.000 0.493 185 N N 1.784 120.464 118.700 -0.033 0.000 2.512 185 N HA 0.018 4.758 4.740 0.000 0.000 0.183 185 N C 0.434 175.922 175.510 -0.037 0.000 1.073 185 N CA 0.544 53.574 53.050 -0.034 0.000 0.911 185 N CB -0.038 38.426 38.487 -0.038 0.000 0.964 185 N HN 0.644 nan 8.380 nan 0.000 0.447 186 Q N 0.429 120.199 119.800 -0.050 0.000 2.849 186 Q HA 0.333 4.673 4.340 0.000 0.000 0.289 186 Q C -2.531 173.449 176.000 -0.034 0.000 1.012 186 Q CA -1.551 54.215 55.803 -0.061 0.000 0.899 186 Q CB 1.368 30.033 28.738 -0.123 0.000 1.235 186 Q HN 0.070 nan 8.270 nan 0.000 0.457 187 P HA -0.053 nan 4.420 nan 0.000 0.268 187 P C -0.805 176.528 177.300 0.055 0.000 1.205 187 P CA -0.511 62.618 63.100 0.047 0.000 0.771 187 P CB 0.571 32.308 31.700 0.063 0.000 0.858 188 L N 4.340 125.608 121.223 0.075 0.000 2.361 188 L HA 0.151 4.491 4.340 0.000 0.000 0.278 188 L C -0.264 176.715 176.870 0.182 0.000 1.113 188 L CA -0.447 54.428 54.840 0.058 0.000 0.849 188 L CB -0.354 41.635 42.059 -0.117 0.000 1.155 188 L HN 0.225 nan 8.230 nan 0.000 0.452 189 L N 6.673 127.992 121.223 0.160 0.000 2.660 189 L HA 0.309 4.649 4.340 0.000 0.000 0.272 189 L C 1.189 178.200 176.870 0.236 0.000 1.194 189 L CA 1.617 56.554 54.840 0.163 0.000 0.945 189 L CB 0.070 42.197 42.059 0.112 0.000 1.212 189 L HN 0.910 nan 8.230 nan 0.000 0.490 190 G N 3.247 112.143 108.800 0.160 0.000 2.157 190 G HA2 -0.324 3.636 3.960 0.000 0.000 0.239 190 G HA3 -0.324 3.636 3.960 0.000 0.000 0.239 190 G C 0.115 174.969 174.900 -0.077 0.000 0.982 190 G CA 0.241 45.363 45.100 0.036 0.000 0.650 190 G HN 0.598 nan 8.290 nan 0.000 0.527 191 Y N 1.479 121.787 120.300 0.012 0.000 2.781 191 Y HA 0.315 4.865 4.550 0.000 0.000 0.326 191 Y C 2.324 178.272 175.900 0.080 0.000 1.019 191 Y CA 0.471 58.581 58.100 0.016 0.000 1.372 191 Y CB 0.145 38.614 38.460 0.015 0.000 1.260 191 Y HN 0.345 nan 8.280 nan 0.000 0.546 192 T N -3.002 111.627 114.554 0.124 0.000 2.821 192 T HA -0.148 4.202 4.350 0.000 0.000 0.267 192 T C 1.876 176.616 174.700 0.068 0.000 1.046 192 T CA 1.163 63.324 62.100 0.101 0.000 1.139 192 T CB -0.049 68.864 68.868 0.074 0.000 0.871 192 T HN 0.232 nan 8.240 nan 0.000 0.454 193 I N 0.749 121.349 120.570 0.050 0.000 2.226 193 I HA -0.074 4.096 4.170 0.000 0.000 0.245 193 I C 2.382 178.386 176.117 -0.188 0.000 1.100 193 I CA 1.425 62.717 61.300 -0.012 0.000 1.374 193 I CB -1.385 36.636 38.000 0.035 0.000 1.057 193 I HN 0.321 nan 8.210 nan 0.000 0.413 194 Y N 2.356 122.564 120.300 -0.154 0.000 2.114 194 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 194 Y C 2.735 178.574 175.900 -0.102 0.000 1.143 194 Y CA 2.546 60.572 58.100 -0.124 0.000 1.135 194 Y CB -0.726 37.777 38.460 0.072 0.000 0.980 194 Y HN 0.087 nan 8.280 nan 0.000 0.499 195 T N 1.462 115.960 114.554 -0.094 0.000 2.684 195 T HA -0.270 4.080 4.350 0.000 0.000 0.267 195 T C 1.921 176.487 174.700 -0.222 0.000 1.036 195 T CA 2.196 64.194 62.100 -0.169 0.000 1.148 195 T CB -0.429 68.468 68.868 0.048 0.000 0.863 195 T HN 0.391 nan 8.240 nan 0.000 0.436 196 M N 1.031 120.537 119.600 -0.155 0.000 2.082 196 M HA -0.129 4.351 4.480 0.000 0.000 0.258 196 M C 2.840 178.990 176.300 -0.249 0.000 1.069 196 M CA 1.810 57.053 55.300 -0.095 0.000 1.102 196 M CB -0.558 32.106 32.600 0.106 0.000 1.336 196 M HN 0.340 nan 8.290 nan 0.000 0.404 197 A N 0.171 122.600 122.820 -0.653 0.000 1.908 197 A HA -0.169 4.151 4.320 0.000 0.000 0.218 197 A C 2.142 179.497 177.584 -0.381 0.000 1.181 197 A CA 1.555 53.157 52.037 -0.726 0.000 0.627 197 A CB -0.438 18.026 19.000 -0.892 0.000 0.818 197 A HN 0.279 nan 8.150 nan 0.000 0.445 198 K N -0.468 119.669 120.400 -0.438 0.000 2.097 198 K HA -0.071 4.249 4.320 0.000 0.000 0.205 198 K C 2.100 178.588 176.600 -0.186 0.000 1.050 198 K CA 1.172 57.261 56.287 -0.329 0.000 0.938 198 K CB -1.079 31.161 32.500 -0.433 0.000 0.718 198 K HN 0.475 nan 8.250 nan 0.000 0.442 199 G N 1.221 109.927 108.800 -0.157 0.000 2.418 199 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 199 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 199 G C 1.706 176.575 174.900 -0.052 0.000 1.158 199 G CA 1.201 46.252 45.100 -0.081 0.000 0.771 199 G HN 0.373 nan 8.290 nan 0.000 0.545 200 A N 0.257 123.055 122.820 -0.037 0.000 1.933 200 A HA 0.071 4.391 4.320 0.000 0.000 0.218 200 A C 2.341 179.908 177.584 -0.029 0.000 1.175 200 A CA 1.627 53.665 52.037 0.002 0.000 0.628 200 A CB -0.404 18.651 19.000 0.092 0.000 0.814 200 A HN 0.395 nan 8.150 nan 0.000 0.444 201 L N 0.100 121.287 121.223 -0.061 0.000 2.056 201 L HA -0.122 4.218 4.340 0.000 0.000 0.207 201 L C 2.188 179.030 176.870 -0.047 0.000 1.078 201 L CA 2.200 57.006 54.840 -0.056 0.000 0.749 201 L CB -0.703 41.307 42.059 -0.082 0.000 0.901 201 L HN 0.518 nan 8.230 nan 0.000 0.433 202 E N -0.730 119.438 120.200 -0.054 0.000 2.038 202 E HA -0.220 4.130 4.350 0.000 0.000 0.195 202 E C 2.065 178.647 176.600 -0.030 0.000 1.000 202 E CA 1.141 57.515 56.400 -0.042 0.000 0.803 202 E CB -0.595 29.078 29.700 -0.045 0.000 0.750 202 E HN 0.663 nan 8.360 nan 0.000 0.448 203 G N 1.589 110.372 108.800 -0.028 0.000 2.476 203 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 203 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 203 G C 1.552 176.444 174.900 -0.014 0.000 1.164 203 G CA 0.972 46.059 45.100 -0.021 0.000 0.768 203 G HN 0.178 nan 8.290 nan 0.000 0.560 204 L N 1.049 122.266 121.223 -0.009 0.000 2.042 204 L HA -0.061 4.279 4.340 0.000 0.000 0.210 204 L C 2.917 179.789 176.870 0.003 0.000 1.076 204 L CA 2.787 57.635 54.840 0.013 0.000 0.749 204 L CB -1.139 40.935 42.059 0.025 0.000 0.893 204 L HN 0.226 nan 8.230 nan 0.000 0.432 205 T N -0.106 114.439 114.554 -0.015 0.000 2.635 205 T HA -0.227 4.123 4.350 0.000 0.000 0.267 205 T C 1.967 176.655 174.700 -0.019 0.000 1.040 205 T CA 1.980 64.066 62.100 -0.024 0.000 1.156 205 T CB -0.256 68.594 68.868 -0.030 0.000 0.863 205 T HN 0.394 nan 8.240 nan 0.000 0.430 206 R N 0.648 121.138 120.500 -0.016 0.000 2.070 206 R HA -0.043 4.297 4.340 0.000 0.000 0.233 206 R C 2.991 179.286 176.300 -0.007 0.000 1.137 206 R CA 1.499 57.591 56.100 -0.014 0.000 0.945 206 R CB -0.705 29.587 30.300 -0.014 0.000 0.845 206 R HN 0.260 nan 8.270 nan 0.000 0.430 207 S N 0.412 116.113 115.700 0.000 0.000 2.353 207 S HA -0.173 4.297 4.470 0.000 0.000 0.222 207 S C 2.089 176.701 174.600 0.019 0.000 1.035 207 S CA 1.420 59.628 58.200 0.012 0.000 1.025 207 S CB -0.210 63.003 63.200 0.022 0.000 0.902 207 S HN 0.464 nan 8.310 nan 0.000 0.440 208 A N 1.403 124.235 122.820 0.021 0.000 1.902 208 A HA 0.134 4.454 4.320 0.000 0.000 0.217 208 A C 2.450 180.035 177.584 0.001 0.000 1.181 208 A CA 1.988 54.034 52.037 0.015 0.000 0.623 208 A CB -1.427 17.574 19.000 0.002 0.000 0.818 208 A HN 0.740 nan 8.150 nan 0.000 0.443 209 A N -0.494 122.320 122.820 -0.011 0.000 1.892 209 A HA -0.146 4.174 4.320 0.000 0.000 0.218 209 A C 2.173 179.748 177.584 -0.015 0.000 1.188 209 A CA 1.932 53.957 52.037 -0.019 0.000 0.631 209 A CB -0.698 18.284 19.000 -0.030 0.000 0.822 209 A HN 0.655 nan 8.150 nan 0.000 0.447 210 L N -0.472 120.745 121.223 -0.010 0.000 2.056 210 L HA -0.116 4.224 4.340 0.000 0.000 0.207 210 L C 2.342 179.213 176.870 0.002 0.000 1.078 210 L CA 2.596 57.432 54.840 -0.007 0.000 0.749 210 L CB -0.434 41.623 42.059 -0.004 0.000 0.901 210 L HN 0.595 nan 8.230 nan 0.000 0.433 211 E N -1.026 119.180 120.200 0.011 0.000 2.216 211 E HA -0.106 4.244 4.350 0.000 0.000 0.192 211 E C 1.935 178.546 176.600 0.019 0.000 0.988 211 E CA 0.630 57.042 56.400 0.019 0.000 0.834 211 E CB 0.023 29.743 29.700 0.033 0.000 0.772 211 E HN 0.546 nan 8.360 nan 0.000 0.479 212 L N -0.183 121.051 121.223 0.018 0.000 2.592 212 L HA 0.248 4.588 4.340 0.000 0.000 0.227 212 L C 2.277 179.159 176.870 0.020 0.000 1.127 212 L CA 0.190 55.045 54.840 0.024 0.000 0.884 212 L CB -0.023 42.057 42.059 0.036 0.000 1.065 212 L HN 0.111 nan 8.230 nan 0.000 0.457 213 A N 1.706 124.530 122.820 0.008 0.000 1.903 213 A HA -0.167 4.153 4.320 0.000 0.000 0.219 213 A C -0.001 177.591 177.584 0.014 0.000 1.191 213 A CA 1.922 53.960 52.037 0.002 0.000 0.638 213 A CB -1.771 17.220 19.000 -0.015 0.000 0.823 213 A HN 0.287 nan 8.150 nan 0.000 0.451 214 P HA -0.087 nan 4.420 nan 0.000 0.219 214 P C 0.971 178.285 177.300 0.024 0.000 1.146 214 P CA 0.831 63.941 63.100 0.017 0.000 0.808 214 P CB -0.072 31.634 31.700 0.010 0.000 0.779 215 L N -1.352 119.884 121.223 0.022 0.000 2.611 215 L HA 0.131 4.471 4.340 0.000 0.000 0.229 215 L C 0.484 177.394 176.870 0.067 0.000 1.137 215 L CA 0.204 55.057 54.840 0.021 0.000 0.901 215 L CB -0.635 41.411 42.059 -0.023 0.000 1.098 215 L HN -0.024 nan 8.230 nan 0.000 0.456 216 Q N 0.157 120.003 119.800 0.077 0.000 2.481 216 Q HA -0.211 4.129 4.340 0.000 0.000 0.272 216 Q C -0.175 175.926 176.000 0.168 0.000 1.157 216 Q CA 0.645 56.516 55.803 0.113 0.000 0.935 216 Q CB -1.634 27.189 28.738 0.141 0.000 1.338 216 Q HN 0.504 nan 8.270 nan 0.000 0.494 217 I N 1.303 121.948 120.570 0.125 0.000 2.312 217 I HA 0.235 4.405 4.170 0.000 0.000 0.291 217 I C 0.618 176.785 176.117 0.083 0.000 1.031 217 I CA -0.217 61.180 61.300 0.161 0.000 1.293 217 I CB 0.877 38.965 38.000 0.146 0.000 1.403 217 I HN 0.008 nan 8.210 nan 0.000 0.484 218 R N 5.154 125.698 120.500 0.074 0.000 2.349 218 R HA 0.641 4.981 4.340 0.000 0.000 0.299 218 R C -1.078 175.206 176.300 -0.027 0.000 1.027 218 R CA -0.684 55.421 56.100 0.008 0.000 0.958 218 R CB 1.875 32.174 30.300 -0.002 0.000 1.047 218 R HN 0.357 nan 8.270 nan 0.000 0.468 219 V N 3.775 123.664 119.914 -0.042 0.000 2.409 219 V HA 0.353 4.473 4.120 0.000 0.000 0.290 219 V C -0.504 175.560 176.094 -0.050 0.000 1.017 219 V CA -0.914 61.350 62.300 -0.059 0.000 0.841 219 V CB 1.364 33.154 31.823 -0.054 0.000 1.003 219 V HN 0.773 nan 8.190 nan 0.000 0.426 220 N N 2.316 120.984 118.700 -0.053 0.000 2.405 220 N HA 0.692 5.432 4.740 0.000 0.000 0.285 220 N C -0.208 175.281 175.510 -0.036 0.000 1.262 220 N CA -0.365 52.662 53.050 -0.037 0.000 0.773 220 N CB 2.909 41.378 38.487 -0.029 0.000 1.490 220 N HN 0.772 nan 8.380 nan 0.000 0.486 221 G N -0.393 108.392 108.800 -0.025 0.000 2.420 221 G HA2 0.578 4.538 3.960 0.000 0.000 0.331 221 G HA3 0.578 4.538 3.960 0.000 0.000 0.331 221 G C -0.971 173.923 174.900 -0.010 0.000 1.168 221 G CA -0.333 44.753 45.100 -0.024 0.000 0.936 221 G HN 0.262 nan 8.290 nan 0.000 0.479 222 V N 0.744 120.651 119.914 -0.011 0.000 2.487 222 V HA 0.746 4.866 4.120 0.000 0.000 0.298 222 V C 0.437 176.527 176.094 -0.006 0.000 1.028 222 V CA -0.497 61.803 62.300 0.001 0.000 0.860 222 V CB 1.835 33.663 31.823 0.007 0.000 0.991 222 V HN 1.010 nan 8.190 nan 0.000 0.427 223 G N 5.728 114.526 108.800 -0.004 0.000 2.744 223 G HA2 0.655 4.615 3.960 0.000 0.000 0.309 223 G HA3 0.655 4.615 3.960 0.000 0.000 0.309 223 G C -2.990 171.909 174.900 -0.001 0.000 1.328 223 G CA -1.502 43.594 45.100 -0.007 0.000 1.034 223 G HN 0.490 nan 8.290 nan 0.000 0.518 224 P HA 0.174 nan 4.420 nan 0.000 0.271 224 P C 0.951 178.255 177.300 0.007 0.000 1.233 224 P CA 0.074 63.172 63.100 -0.003 0.000 0.789 224 P CB 1.579 33.267 31.700 -0.020 0.000 0.951 225 G N 0.781 109.596 108.800 0.024 0.000 2.651 225 G HA2 0.266 4.226 3.960 0.000 0.000 0.226 225 G HA3 0.266 4.226 3.960 0.000 0.000 0.226 225 G C -0.495 174.419 174.900 0.023 0.000 1.542 225 G CA -0.055 45.095 45.100 0.084 0.000 0.868 225 G HN 0.368 nan 8.290 nan 0.000 0.588 226 L N 1.560 122.758 121.223 -0.041 0.000 2.349 226 L HA 0.589 4.929 4.340 0.000 0.000 0.278 226 L C -1.050 175.773 176.870 -0.078 0.000 0.996 226 L CA -0.433 54.343 54.840 -0.107 0.000 0.825 226 L CB 2.362 44.291 42.059 -0.216 0.000 1.243 226 L HN 0.096 nan 8.230 nan 0.000 0.412 227 S N 1.247 116.909 115.700 -0.063 0.000 2.538 227 S HA 0.403 4.873 4.470 0.000 0.000 0.288 227 S C -0.137 174.460 174.600 -0.005 0.000 1.108 227 S CA -0.759 57.424 58.200 -0.029 0.000 0.971 227 S CB 2.208 65.393 63.200 -0.024 0.000 1.041 227 S HN 0.652 nan 8.310 nan 0.000 0.483 228 V N 0.442 120.372 119.914 0.026 0.000 5.887 228 V HA -0.193 3.927 4.120 0.000 0.000 0.167 228 V C -0.269 175.885 176.094 0.100 0.000 0.718 228 V CA 0.041 62.382 62.300 0.068 0.000 0.553 228 V CB -1.893 29.960 31.823 0.050 0.000 0.464 228 V HN 0.720 nan 8.190 nan 0.000 0.392 229 L N 5.598 126.918 121.223 0.162 0.000 2.361 229 L HA 0.586 4.926 4.340 0.000 0.000 0.278 229 L C 0.508 177.651 176.870 0.455 0.000 1.113 229 L CA 0.223 55.209 54.840 0.243 0.000 0.849 229 L CB 1.287 43.432 42.059 0.144 0.000 1.155 229 L HN 0.573 nan 8.230 nan 0.000 0.452 230 V N 3.701 123.783 119.914 0.281 0.000 2.555 230 V HA 0.208 4.328 4.120 0.000 0.000 0.286 230 V C 0.071 176.251 176.094 0.144 0.000 1.044 230 V CA -0.593 61.804 62.300 0.161 0.000 1.026 230 V CB 0.964 32.858 31.823 0.119 0.000 0.981 230 V HN 0.846 nan 8.190 nan 0.000 0.480 231 D N 2.323 122.629 120.400 -0.156 0.000 2.772 231 D HA 0.100 4.740 4.640 0.000 0.000 0.273 231 D C 0.131 176.345 176.300 -0.143 0.000 1.233 231 D CA -0.722 53.081 54.000 -0.327 0.000 0.984 231 D CB 0.381 40.521 40.800 -1.101 0.000 1.000 231 D HN 0.689 nan 8.370 nan 0.000 0.514 232 D N 1.207 121.601 120.400 -0.009 0.000 2.676 232 D HA 0.117 4.757 4.640 0.000 0.000 0.239 232 D C 0.646 176.966 176.300 0.032 0.000 1.213 232 D CA -0.412 53.592 54.000 0.007 0.000 0.835 232 D CB -0.423 40.399 40.800 0.037 0.000 1.009 232 D HN 0.523 nan 8.370 nan 0.000 0.479 233 M N -3.109 116.505 119.600 0.024 0.000 2.682 233 M HA 0.542 5.022 4.480 0.000 0.000 0.272 233 M C -2.973 173.344 176.300 0.028 0.000 1.232 233 M CA -1.889 53.442 55.300 0.052 0.000 0.849 233 M CB 1.726 34.397 32.600 0.119 0.000 1.695 233 M HN -0.409 nan 8.290 nan 0.000 0.481 234 P HA 0.082 nan 4.420 nan 0.000 0.268 234 P C -2.305 175.023 177.300 0.046 0.000 1.189 234 P CA -0.383 62.729 63.100 0.021 0.000 0.771 234 P CB -0.522 31.190 31.700 0.020 0.000 0.822 235 P HA -0.157 nan 4.420 nan 0.000 0.218 235 P C 1.428 178.803 177.300 0.126 0.000 1.149 235 P CA 1.968 65.122 63.100 0.090 0.000 0.817 235 P CB -0.275 31.454 31.700 0.047 0.000 0.785 236 A N -0.330 122.529 122.820 0.064 0.000 1.851 236 A HA -0.198 4.122 4.320 0.000 0.000 0.216 236 A C 2.385 179.980 177.584 0.019 0.000 1.195 236 A CA 2.144 54.205 52.037 0.039 0.000 0.622 236 A CB -1.743 17.265 19.000 0.013 0.000 0.831 236 A HN 0.025 nan 8.150 nan 0.000 0.444 237 V N -2.089 117.819 119.914 -0.011 0.000 2.287 237 V HA -0.292 3.828 4.120 0.000 0.000 0.248 237 V C 2.206 178.184 176.094 -0.194 0.000 1.053 237 V CA 2.229 64.437 62.300 -0.155 0.000 1.027 237 V CB -0.932 30.804 31.823 -0.145 0.000 0.646 237 V HN 0.848 nan 8.190 nan 0.000 0.447 238 W N 0.770 121.984 121.300 -0.143 0.000 2.338 238 W HA -0.172 4.488 4.660 0.000 0.000 0.304 238 W C 2.526 179.037 176.519 -0.014 0.000 1.212 238 W CA 1.928 59.264 57.345 -0.016 0.000 1.264 238 W CB -0.134 29.341 29.460 0.025 0.000 1.142 238 W HN 0.127 nan 8.180 nan 0.000 0.512 239 E N -0.160 120.121 120.200 0.135 0.000 2.118 239 E HA -0.135 4.215 4.350 0.000 0.000 0.195 239 E C 2.352 178.885 176.600 -0.112 0.000 0.992 239 E CA 1.673 58.066 56.400 -0.012 0.000 0.804 239 E CB -1.090 28.662 29.700 0.085 0.000 0.741 239 E HN 0.383 nan 8.360 nan 0.000 0.458 240 G N -1.210 107.533 108.800 -0.096 0.000 2.448 240 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 240 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 240 G C 1.453 176.308 174.900 -0.074 0.000 1.135 240 G CA 0.688 45.731 45.100 -0.095 0.000 0.784 240 G HN 0.395 nan 8.290 nan 0.000 0.543 241 H N 0.257 119.236 119.070 -0.151 0.000 2.363 241 H HA 0.044 4.600 4.556 0.000 0.000 0.301 241 H C 2.786 177.918 175.328 -0.328 0.000 1.074 241 H CA 0.684 56.613 56.048 -0.198 0.000 1.354 241 H CB 0.277 29.930 29.762 -0.182 0.000 1.397 241 H HN 0.275 nan 8.280 nan 0.000 0.516 242 R N 0.474 120.785 120.500 -0.315 0.000 2.235 242 R HA -0.039 4.301 4.340 0.000 0.000 0.213 242 R C 2.234 178.377 176.300 -0.261 0.000 1.059 242 R CA 1.134 57.002 56.100 -0.387 0.000 0.997 242 R CB -0.017 29.955 30.300 -0.547 0.000 0.884 242 R HN 0.256 nan 8.270 nan 0.000 0.462 243 S N 0.807 116.396 115.700 -0.186 0.000 2.489 243 S HA 0.050 4.520 4.470 0.000 0.000 0.228 243 S C 1.485 176.031 174.600 -0.090 0.000 0.995 243 S CA 0.303 58.433 58.200 -0.117 0.000 0.934 243 S CB 0.149 63.302 63.200 -0.079 0.000 0.771 243 S HN 0.076 nan 8.310 nan 0.000 0.522 244 K N 1.494 121.829 120.400 -0.108 0.000 2.525 244 K HA 0.214 4.534 4.320 0.000 0.000 0.192 244 K C -0.129 176.426 176.600 -0.076 0.000 1.029 244 K CA 0.153 56.416 56.287 -0.040 0.000 1.029 244 K CB -0.070 32.459 32.500 0.048 0.000 0.814 244 K HN 0.335 nan 8.250 nan 0.000 0.503 245 V N 3.888 123.682 119.914 -0.200 0.000 2.294 245 V HA 0.083 4.203 4.120 0.000 0.000 0.272 245 V C -1.523 174.516 176.094 -0.091 0.000 1.027 245 V CA -1.442 60.748 62.300 -0.184 0.000 0.823 245 V CB 1.260 32.888 31.823 -0.326 0.000 1.030 245 V HN -0.044 nan 8.190 nan 0.000 0.457 246 P HA -0.186 nan 4.420 nan 0.000 0.218 246 P C 0.590 177.810 177.300 -0.135 0.000 1.154 246 P CA 0.990 64.052 63.100 -0.062 0.000 0.872 246 P CB 0.383 32.056 31.700 -0.044 0.000 0.790 247 L N 0.059 121.151 121.223 -0.218 0.000 2.325 247 L HA 0.146 4.486 4.340 0.000 0.000 0.284 247 L C 0.177 176.804 176.870 -0.405 0.000 1.089 247 L CA -0.318 54.230 54.840 -0.486 0.000 0.836 247 L CB -1.232 40.429 42.059 -0.662 0.000 1.184 247 L HN 0.031 nan 8.230 nan 0.000 0.444 248 Y N 2.101 122.375 120.300 -0.043 0.000 4.897 248 Y HA -0.363 4.187 4.550 0.000 0.000 0.263 248 Y C 1.157 177.014 175.900 -0.072 0.000 0.945 248 Y CA 0.658 58.728 58.100 -0.051 0.000 1.858 248 Y CB -2.395 36.035 38.460 -0.050 0.000 1.296 248 Y HN 0.712 nan 8.280 nan 0.000 0.490 249 Q N -0.495 119.316 119.800 0.018 0.000 2.453 249 Q HA -0.226 4.114 4.340 0.000 0.000 0.294 249 Q C 0.197 176.141 176.000 -0.094 0.000 1.295 249 Q CA 1.749 57.520 55.803 -0.054 0.000 0.853 249 Q CB -1.181 27.529 28.738 -0.047 0.000 1.193 249 Q HN 0.829 nan 8.270 nan 0.000 0.461 250 R N -1.079 119.374 120.500 -0.079 0.000 2.680 250 R HA 0.575 4.915 4.340 0.000 0.000 0.269 250 R C -1.157 175.067 176.300 -0.127 0.000 1.026 250 R CA -0.941 55.077 56.100 -0.137 0.000 0.889 250 R CB 1.188 31.444 30.300 -0.073 0.000 1.241 250 R HN 0.021 nan 8.270 nan 0.000 0.463 251 D N 1.476 121.770 120.400 -0.176 0.000 2.354 251 D HA 0.023 4.663 4.640 0.000 0.000 0.238 251 D C -0.065 176.212 176.300 -0.038 0.000 1.250 251 D CA -0.236 53.690 54.000 -0.123 0.000 0.911 251 D CB 0.771 41.505 40.800 -0.109 0.000 1.163 251 D HN 0.631 nan 8.370 nan 0.000 0.456 252 S N -0.514 115.176 115.700 -0.016 0.000 2.655 252 S HA 0.389 4.859 4.470 0.000 0.000 0.265 252 S C 0.352 174.961 174.600 0.015 0.000 1.240 252 S CA -0.638 57.572 58.200 0.016 0.000 0.986 252 S CB 0.849 64.061 63.200 0.021 0.000 0.985 252 S HN 0.718 nan 8.310 nan 0.000 0.562 253 S N 0.193 115.902 115.700 0.016 0.000 2.707 253 S HA 0.676 5.146 4.470 0.000 0.000 0.276 253 S C 1.274 175.883 174.600 0.015 0.000 1.179 253 S CA -0.450 57.759 58.200 0.015 0.000 0.992 253 S CB 0.693 63.896 63.200 0.006 0.000 1.030 253 S HN 1.269 nan 8.310 nan 0.000 0.554 254 A N 1.308 124.138 122.820 0.016 0.000 1.877 254 A HA 0.187 4.507 4.320 0.000 0.000 0.216 254 A C 2.422 180.015 177.584 0.016 0.000 1.186 254 A CA 1.799 53.846 52.037 0.015 0.000 0.620 254 A CB -1.791 17.218 19.000 0.016 0.000 0.822 254 A HN 1.412 nan 8.150 nan 0.000 0.443 255 A N -0.187 122.643 122.820 0.016 0.000 1.948 255 A HA -0.230 4.090 4.320 0.000 0.000 0.220 255 A C 1.854 179.449 177.584 0.020 0.000 1.177 255 A CA 1.829 53.877 52.037 0.018 0.000 0.636 255 A CB -0.637 18.371 19.000 0.014 0.000 0.815 255 A HN 0.652 nan 8.150 nan 0.000 0.449 256 E N -0.739 119.472 120.200 0.018 0.000 2.267 256 E HA -0.103 4.247 4.350 0.000 0.000 0.197 256 E C 1.729 178.345 176.600 0.026 0.000 0.998 256 E CA 1.155 57.570 56.400 0.024 0.000 0.830 256 E CB -0.094 29.625 29.700 0.032 0.000 0.751 256 E HN 0.503 nan 8.360 nan 0.000 0.491 257 V N 0.120 120.047 119.914 0.022 0.000 2.581 257 V HA -0.151 3.969 4.120 0.000 0.000 0.240 257 V C 2.308 178.417 176.094 0.025 0.000 1.054 257 V CA 1.382 63.695 62.300 0.021 0.000 1.076 257 V CB 0.000 31.831 31.823 0.012 0.000 0.748 257 V HN 0.305 nan 8.190 nan 0.000 0.474 258 S N 0.247 115.961 115.700 0.023 0.000 2.399 258 S HA -0.252 4.218 4.470 0.000 0.000 0.231 258 S C 1.571 176.193 174.600 0.037 0.000 1.022 258 S CA 1.646 59.860 58.200 0.023 0.000 0.983 258 S CB -0.567 62.644 63.200 0.019 0.000 0.803 258 S HN 0.550 nan 8.310 nan 0.000 0.480 259 D N 1.635 122.061 120.400 0.043 0.000 2.149 259 D HA -0.051 4.589 4.640 0.000 0.000 0.198 259 D C 2.091 178.450 176.300 0.098 0.000 0.990 259 D CA 1.069 55.106 54.000 0.061 0.000 0.839 259 D CB -0.508 40.318 40.800 0.043 0.000 0.948 259 D HN 0.380 nan 8.370 nan 0.000 0.460 260 V N 0.653 120.617 119.914 0.083 0.000 2.307 260 V HA -0.207 3.913 4.120 0.000 0.000 0.245 260 V C 2.706 178.883 176.094 0.139 0.000 1.045 260 V CA 1.004 63.378 62.300 0.123 0.000 1.024 260 V CB -0.571 31.299 31.823 0.079 0.000 0.651 260 V HN 0.051 nan 8.190 nan 0.000 0.449 261 V N -0.112 119.844 119.914 0.069 0.000 2.255 261 V HA -0.285 3.835 4.120 0.000 0.000 0.247 261 V C 2.299 178.403 176.094 0.016 0.000 1.051 261 V CA 2.265 64.581 62.300 0.027 0.000 1.018 261 V CB -0.624 31.196 31.823 -0.004 0.000 0.641 261 V HN 0.405 nan 8.190 nan 0.000 0.445 262 I N -0.706 119.885 120.570 0.035 0.000 2.286 262 I HA -0.228 3.942 4.170 0.000 0.000 0.248 262 I C 2.147 178.308 176.117 0.074 0.000 1.115 262 I CA 1.600 62.917 61.300 0.028 0.000 1.392 262 I CB -0.625 37.406 38.000 0.052 0.000 1.065 262 I HN 0.361 nan 8.210 nan 0.000 0.418 263 F N 0.717 120.672 119.950 0.008 0.000 2.134 263 F HA -0.183 4.344 4.527 0.000 0.000 0.299 263 F C 2.151 177.963 175.800 0.020 0.000 1.097 263 F CA 1.643 59.654 58.000 0.019 0.000 1.264 263 F CB -0.454 38.556 39.000 0.017 0.000 1.001 263 F HN -0.064 nan 8.300 nan 0.000 0.479 264 L N -0.709 120.414 121.223 -0.167 0.000 2.191 264 L HA -0.254 4.086 4.340 0.000 0.000 0.212 264 L C 2.386 179.115 176.870 -0.235 0.000 1.103 264 L CA 0.878 55.559 54.840 -0.265 0.000 0.769 264 L CB -0.780 41.249 42.059 -0.050 0.000 0.908 264 L HN 0.301 nan 8.230 nan 0.000 0.438 265 C N -0.760 118.445 119.300 -0.158 0.000 2.468 265 C HA -0.004 4.456 4.460 0.000 0.000 0.277 265 C C 1.927 176.875 174.990 -0.070 0.000 1.400 265 C CA 0.023 58.979 59.018 -0.104 0.000 1.770 265 C CB -0.909 26.756 27.740 -0.126 0.000 1.905 265 C HN 0.579 nan 8.230 nan 0.000 0.519 266 S N 1.202 116.818 115.700 -0.140 0.000 2.593 266 S HA 0.149 4.619 4.470 0.000 0.000 0.269 266 S C 1.156 175.678 174.600 -0.129 0.000 1.334 266 S CA 0.351 58.498 58.200 -0.089 0.000 1.015 266 S CB 0.864 64.021 63.200 -0.071 0.000 0.912 266 S HN 0.577 nan 8.310 nan 0.000 0.541 267 S N 1.135 116.800 115.700 -0.059 0.000 2.481 267 S HA -0.032 4.438 4.470 0.000 0.000 0.231 267 S C 1.457 176.029 174.600 -0.046 0.000 0.996 267 S CA 0.124 58.298 58.200 -0.044 0.000 0.942 267 S CB -0.393 62.794 63.200 -0.021 0.000 0.768 267 S HN 0.677 nan 8.310 nan 0.000 0.520 268 K N 1.887 122.252 120.400 -0.058 0.000 2.211 268 K HA 0.097 4.417 4.320 0.000 0.000 0.204 268 K C 1.682 178.233 176.600 -0.082 0.000 1.047 268 K CA 1.219 57.500 56.287 -0.011 0.000 0.935 268 K CB -0.620 31.949 32.500 0.114 0.000 0.728 268 K HN 0.575 nan 8.250 nan 0.000 0.452 269 A N 1.591 124.232 122.820 -0.299 0.000 2.460 269 A HA 0.013 4.333 4.320 0.000 0.000 0.258 269 A C 1.432 178.955 177.584 -0.102 0.000 1.300 269 A CA -0.175 51.672 52.037 -0.316 0.000 0.913 269 A CB -0.259 18.298 19.000 -0.737 0.000 1.031 269 A HN 0.320 nan 8.150 nan 0.000 0.512 270 K N -1.633 118.752 120.400 -0.025 0.000 2.589 270 K HA -0.023 4.297 4.320 0.000 0.000 0.192 270 K C 0.707 177.373 176.600 0.111 0.000 1.029 270 K CA 0.839 57.143 56.287 0.029 0.000 1.031 270 K CB -0.319 32.202 32.500 0.035 0.000 0.821 270 K HN 0.390 nan 8.250 nan 0.000 0.502 271 Y N 1.083 121.376 120.300 -0.011 0.000 2.445 271 Y HA 0.364 4.914 4.550 0.000 0.000 0.247 271 Y C 0.022 175.927 175.900 0.008 0.000 1.129 271 Y CA -1.009 57.095 58.100 0.007 0.000 1.251 271 Y CB 0.674 39.144 38.460 0.016 0.000 1.176 271 Y HN -0.076 nan 8.280 nan 0.000 0.522 272 I N 1.168 121.757 120.570 0.033 0.000 2.396 272 I HA 0.247 4.417 4.170 0.000 0.000 0.289 272 I C 0.174 176.255 176.117 -0.061 0.000 1.056 272 I CA 0.204 61.499 61.300 -0.008 0.000 1.365 272 I CB 0.938 38.956 38.000 0.028 0.000 1.407 272 I HN -0.045 nan 8.210 nan 0.000 0.509 273 T N 3.478 117.984 114.554 -0.081 0.000 2.942 273 T HA 0.510 4.860 4.350 0.000 0.000 0.327 273 T C 0.305 174.970 174.700 -0.058 0.000 1.360 273 T CA 0.268 62.325 62.100 -0.071 0.000 1.055 273 T CB 1.441 70.257 68.868 -0.088 0.000 1.261 273 T HN 0.977 nan 8.240 nan 0.000 0.485 274 G N 2.262 111.036 108.800 -0.043 0.000 2.153 274 G HA2 -0.186 3.774 3.960 0.000 0.000 0.252 274 G HA3 -0.186 3.774 3.960 0.000 0.000 0.252 274 G C 0.230 175.116 174.900 -0.023 0.000 0.994 274 G CA 1.069 46.149 45.100 -0.033 0.000 0.698 274 G HN 1.531 nan 8.290 nan 0.000 0.521 275 T N -2.457 112.086 114.554 -0.018 0.000 2.912 275 T HA 0.624 4.974 4.350 0.000 0.000 0.288 275 T C 0.004 174.701 174.700 -0.004 0.000 1.030 275 T CA -0.294 61.803 62.100 -0.006 0.000 1.020 275 T CB 2.377 71.250 68.868 0.008 0.000 1.056 275 T HN 0.625 nan 8.240 nan 0.000 0.480 276 C N 3.174 122.473 119.300 -0.002 0.000 2.322 276 C HA 0.698 5.158 4.460 0.000 0.000 0.324 276 C C 0.026 175.020 174.990 0.007 0.000 1.284 276 C CA -0.713 58.303 59.018 -0.003 0.000 1.606 276 C CB 0.371 28.103 27.740 -0.013 0.000 2.251 276 C HN 0.813 nan 8.230 nan 0.000 0.502 277 V N 4.605 124.528 119.914 0.015 0.000 2.370 277 V HA 0.281 4.401 4.120 0.000 0.000 0.283 277 V C 0.172 176.275 176.094 0.015 0.000 1.023 277 V CA -0.501 61.813 62.300 0.023 0.000 0.857 277 V CB 1.113 32.964 31.823 0.047 0.000 0.985 277 V HN 0.745 nan 8.190 nan 0.000 0.443 278 K N 3.832 124.238 120.400 0.009 0.000 2.292 278 K HA 0.331 4.651 4.320 0.000 0.000 0.290 278 K C -0.607 175.999 176.600 0.009 0.000 1.083 278 K CA -0.213 56.078 56.287 0.006 0.000 0.918 278 K CB 1.138 33.638 32.500 0.000 0.000 1.089 278 K HN 0.499 nan 8.250 nan 0.000 0.473 279 V N 4.587 124.508 119.914 0.012 0.000 2.192 279 V HA 0.050 4.170 4.120 0.000 0.000 0.264 279 V C 0.173 176.277 176.094 0.017 0.000 1.155 279 V CA -0.295 62.014 62.300 0.015 0.000 1.005 279 V CB 0.026 31.860 31.823 0.018 0.000 1.201 279 V HN 0.801 nan 8.190 nan 0.000 0.468 280 D N 1.651 122.062 120.400 0.018 0.000 2.563 280 D HA 0.122 4.762 4.640 0.000 0.000 0.256 280 D C 1.284 177.602 176.300 0.031 0.000 1.400 280 D CA 0.332 54.355 54.000 0.038 0.000 0.800 280 D CB 0.370 41.210 40.800 0.066 0.000 1.145 280 D HN 0.560 nan 8.370 nan 0.000 0.501 281 G N 0.741 109.533 108.800 -0.012 0.000 2.269 281 G HA2 -0.090 3.871 3.960 0.000 0.000 0.277 281 G HA3 -0.090 3.871 3.960 0.000 0.000 0.277 281 G C 1.281 176.147 174.900 -0.056 0.000 1.008 281 G CA 0.904 45.960 45.100 -0.074 0.000 0.774 281 G HN 1.487 nan 8.290 nan 0.000 0.511 282 G N -2.058 106.737 108.800 -0.008 0.000 2.157 282 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 282 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 282 G C 0.889 175.831 174.900 0.070 0.000 0.979 282 G CA 1.094 46.197 45.100 0.004 0.000 0.650 282 G HN 1.355 nan 8.290 nan 0.000 0.529 283 Y N 2.574 122.837 120.300 -0.061 0.000 2.207 283 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 283 Y C 2.795 178.669 175.900 -0.043 0.000 1.156 283 Y CA 2.218 60.286 58.100 -0.054 0.000 1.182 283 Y CB -0.472 37.953 38.460 -0.058 0.000 0.979 283 Y HN 0.633 nan 8.280 nan 0.000 0.521 284 S N -0.850 114.813 115.700 -0.063 0.000 2.515 284 S HA -0.083 4.387 4.470 0.000 0.000 0.231 284 S C 1.624 176.160 174.600 -0.108 0.000 0.987 284 S CA 1.008 59.123 58.200 -0.142 0.000 0.936 284 S CB -0.828 62.323 63.200 -0.081 0.000 0.766 284 S HN 0.482 nan 8.310 nan 0.000 0.528 285 L N 2.062 123.247 121.223 -0.063 0.000 2.591 285 L HA 0.177 4.517 4.340 0.000 0.000 0.228 285 L C 1.383 178.224 176.870 -0.048 0.000 1.133 285 L CA 0.209 55.021 54.840 -0.046 0.000 0.880 285 L CB -0.856 41.188 42.059 -0.026 0.000 1.033 285 L HN 0.420 nan 8.230 nan 0.000 0.450 286 T N -0.580 113.933 114.554 -0.069 0.000 2.881 286 T HA 0.615 4.965 4.350 0.000 0.000 0.278 286 T C 0.023 174.678 174.700 -0.075 0.000 0.982 286 T CA -0.730 61.342 62.100 -0.047 0.000 0.989 286 T CB 1.751 70.622 68.868 0.004 0.000 1.058 286 T HN 0.336 nan 8.240 nan 0.000 0.529 287 R N -0.416 120.059 120.500 -0.042 0.000 2.764 287 R HA 0.785 5.125 4.340 0.000 0.000 0.270 287 R C -0.478 175.813 176.300 -0.015 0.000 1.014 287 R CA -1.260 54.817 56.100 -0.039 0.000 0.904 287 R CB 0.996 31.279 30.300 -0.028 0.000 1.236 287 R HN 0.802 nan 8.270 nan 0.000 0.466 288 A N 0.000 122.813 122.820 -0.011 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.040 52.037 0.005 0.000 0.836 288 A CB 0.000 19.004 19.000 0.007 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486