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 2qhx_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXXE 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 0.000 174.616 174.700 -0.140 0.000 1.109 5 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 5 T CB 0.000 68.817 68.868 -0.084 0.000 0.612 6 V N 5.668 125.492 119.914 -0.151 0.000 2.432 6 V HA 0.483 4.603 4.120 -0.000 0.000 0.271 6 V C -1.992 173.937 176.094 -0.275 0.000 1.046 6 V CA -1.411 60.751 62.300 -0.229 0.000 0.945 6 V CB 1.072 32.758 31.823 -0.228 0.000 0.992 6 V HN 0.390 nan 8.190 nan 0.000 0.471 7 P HA 0.304 nan 4.420 nan 0.000 0.274 7 P C -0.888 176.300 177.300 -0.188 0.000 1.237 7 P CA -0.191 62.726 63.100 -0.305 0.000 0.793 7 P CB 1.410 32.804 31.700 -0.510 0.000 0.977 8 V N 1.137 121.042 119.914 -0.015 0.000 2.604 8 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 8 V C 0.072 176.262 176.094 0.161 0.000 1.043 8 V CA -0.710 61.578 62.300 -0.020 0.000 0.888 8 V CB 1.562 33.341 31.823 -0.074 0.000 0.995 8 V HN 0.808 nan 8.190 nan 0.000 0.429 9 A N 4.601 127.479 122.820 0.097 0.000 2.343 9 A HA 0.857 5.177 4.320 -0.000 0.000 0.316 9 A C -1.212 176.422 177.584 0.084 0.000 1.104 9 A CA -0.545 51.512 52.037 0.033 0.000 0.768 9 A CB 1.367 20.243 19.000 -0.207 0.000 1.213 9 A HN 0.827 nan 8.150 nan 0.000 0.456 10 L N 3.565 124.860 121.223 0.121 0.000 2.272 10 L HA 0.683 5.023 4.340 -0.000 0.000 0.289 10 L C -1.040 175.880 176.870 0.083 0.000 1.032 10 L CA -0.139 54.785 54.840 0.139 0.000 0.810 10 L CB 1.426 43.594 42.059 0.181 0.000 1.205 10 L HN 0.374 nan 8.230 nan 0.000 0.422 11 V N 4.024 123.996 119.914 0.096 0.000 2.407 11 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 11 V C 0.280 176.451 176.094 0.129 0.000 1.018 11 V CA -0.417 61.928 62.300 0.076 0.000 0.842 11 V CB 1.600 33.460 31.823 0.061 0.000 0.996 11 V HN 0.883 nan 8.190 nan 0.000 0.426 12 T N 0.852 115.460 114.554 0.091 0.000 2.910 12 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 12 T C 0.981 175.817 174.700 0.226 0.000 1.015 12 T CA 0.342 62.514 62.100 0.120 0.000 1.094 12 T CB 1.345 70.153 68.868 -0.099 0.000 0.968 12 T HN 1.933 nan 8.240 nan 0.000 0.521 13 G N 1.287 110.365 108.800 0.464 0.000 2.350 13 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.298 13 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.298 13 G C 0.700 175.715 174.900 0.191 0.000 1.037 13 G CA -0.007 45.274 45.100 0.302 0.000 1.074 13 G HN 1.531 nan 8.290 nan 0.000 0.511 14 A N -0.801 122.132 122.820 0.190 0.000 2.275 14 A HA 0.673 4.993 4.320 -0.000 0.000 0.212 14 A C 2.462 180.100 177.584 0.090 0.000 1.201 14 A CA 1.371 53.484 52.037 0.127 0.000 0.843 14 A CB -0.163 18.916 19.000 0.132 0.000 0.873 14 A HN 1.787 nan 8.150 nan 0.000 0.492 15 A N 0.688 123.564 122.820 0.092 0.000 1.902 15 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 15 A C 1.303 178.904 177.584 0.028 0.000 1.181 15 A CA 1.560 53.622 52.037 0.042 0.000 0.623 15 A CB -0.126 18.892 19.000 0.029 0.000 0.818 15 A HN 0.627 nan 8.150 nan 0.000 0.443 16 K N -3.429 116.997 120.400 0.043 0.000 2.430 16 K HA 0.642 4.962 4.320 -0.000 0.000 0.268 16 K C -0.006 176.617 176.600 0.039 0.000 1.043 16 K CA -0.838 55.469 56.287 0.032 0.000 0.899 16 K CB 1.411 33.927 32.500 0.027 0.000 1.472 16 K HN 0.135 nan 8.250 nan 0.000 0.451 17 R N -0.756 119.763 120.500 0.031 0.000 3.750 17 R HA -0.288 4.052 4.340 -0.000 0.000 0.495 17 R C 1.653 177.970 176.300 0.029 0.000 0.241 17 R CA 1.689 57.807 56.100 0.031 0.000 1.551 17 R CB -1.890 28.432 30.300 0.036 0.000 0.956 17 R HN 0.613 nan 8.270 nan 0.000 0.584 18 L N 0.109 121.349 121.223 0.028 0.000 2.046 18 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 18 L C 2.612 179.499 176.870 0.029 0.000 1.077 18 L CA 1.790 56.645 54.840 0.024 0.000 0.747 18 L CB -0.880 41.189 42.059 0.016 0.000 0.896 18 L HN 0.851 nan 8.230 nan 0.000 0.432 19 G N 0.135 108.959 108.800 0.041 0.000 2.440 19 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 19 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 19 G C 1.745 176.672 174.900 0.045 0.000 1.154 19 G CA 0.954 46.085 45.100 0.051 0.000 0.767 19 G HN 0.303 nan 8.290 nan 0.000 0.552 20 R N 0.157 120.681 120.500 0.040 0.000 2.073 20 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 20 R C 2.660 178.974 176.300 0.023 0.000 1.134 20 R CA 1.847 57.964 56.100 0.029 0.000 0.952 20 R CB -0.596 29.716 30.300 0.021 0.000 0.850 20 R HN 0.318 nan 8.270 nan 0.000 0.433 21 S N 0.012 115.726 115.700 0.023 0.000 2.382 21 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 21 S C 1.872 176.486 174.600 0.022 0.000 1.027 21 S CA 1.257 59.470 58.200 0.022 0.000 0.991 21 S CB -0.177 63.036 63.200 0.021 0.000 0.823 21 S HN 0.382 nan 8.310 nan 0.000 0.469 22 I N 1.329 121.911 120.570 0.019 0.000 2.202 22 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 22 I C 2.768 178.887 176.117 0.004 0.000 1.091 22 I CA 1.055 62.359 61.300 0.007 0.000 1.368 22 I CB -0.526 37.474 38.000 0.001 0.000 1.058 22 I HN 0.339 nan 8.210 nan 0.000 0.410 23 A N 0.480 123.311 122.820 0.019 0.000 1.908 23 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 23 A C 2.212 179.829 177.584 0.054 0.000 1.181 23 A CA 1.949 54.005 52.037 0.032 0.000 0.627 23 A CB -0.649 18.376 19.000 0.040 0.000 0.818 23 A HN 0.452 nan 8.150 nan 0.000 0.445 24 E N -0.893 119.331 120.200 0.040 0.000 2.072 24 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 24 E C 2.188 178.843 176.600 0.093 0.000 0.985 24 E CA 0.743 57.175 56.400 0.054 0.000 0.801 24 E CB -0.381 29.334 29.700 0.025 0.000 0.750 24 E HN 0.609 nan 8.360 nan 0.000 0.452 25 G N 1.113 109.950 108.800 0.061 0.000 2.418 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 25 G C 1.564 176.507 174.900 0.073 0.000 1.158 25 G CA 0.523 45.659 45.100 0.061 0.000 0.771 25 G HN 0.084 nan 8.290 nan 0.000 0.545 26 L N -0.630 120.617 121.223 0.040 0.000 2.093 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 26 L C 2.660 179.642 176.870 0.187 0.000 1.085 26 L CA 1.120 55.967 54.840 0.011 0.000 0.755 26 L CB -0.489 41.428 42.059 -0.236 0.000 0.904 26 L HN 0.299 nan 8.230 nan 0.000 0.435 27 H N 0.448 119.560 119.070 0.069 0.000 2.387 27 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 27 H C 2.032 177.398 175.328 0.065 0.000 1.090 27 H CA 1.461 57.551 56.048 0.071 0.000 1.332 27 H CB 0.392 30.178 29.762 0.039 0.000 1.386 27 H HN 0.329 nan 8.280 nan 0.000 0.516 28 A N 0.741 123.660 122.820 0.165 0.000 2.121 28 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 28 A C 1.943 179.552 177.584 0.042 0.000 1.154 28 A CA 1.082 53.178 52.037 0.098 0.000 0.679 28 A CB -0.040 19.021 19.000 0.101 0.000 0.795 28 A HN 0.384 nan 8.150 nan 0.000 0.458 29 E N -1.632 118.611 120.200 0.071 0.000 2.474 29 E HA 0.225 4.575 4.350 -0.000 0.000 0.195 29 E C 1.157 177.733 176.600 -0.039 0.000 1.039 29 E CA 0.698 57.137 56.400 0.064 0.000 0.881 29 E CB 0.380 30.185 29.700 0.175 0.000 0.970 29 E HN 0.734 nan 8.360 nan 0.000 0.486 30 G N 0.741 109.480 108.800 -0.102 0.000 2.192 30 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.193 30 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.193 30 G C -0.117 174.605 174.900 -0.297 0.000 0.999 30 G CA -0.495 44.464 45.100 -0.234 0.000 0.659 30 G HN 0.183 nan 8.290 nan 0.000 0.503 31 Y N 1.643 121.808 120.300 -0.226 0.000 2.411 31 Y HA 0.487 5.037 4.550 -0.000 0.000 0.333 31 Y C 1.129 176.849 175.900 -0.301 0.000 1.186 31 Y CA 0.562 58.525 58.100 -0.228 0.000 1.381 31 Y CB 0.952 39.330 38.460 -0.138 0.000 1.273 31 Y HN 0.439 nan 8.280 nan 0.000 0.546 32 A N 3.012 125.656 122.820 -0.294 0.000 2.340 32 A HA 0.619 4.939 4.320 -0.000 0.000 0.268 32 A C -0.904 176.446 177.584 -0.390 0.000 1.100 32 A CA -0.509 51.198 52.037 -0.550 0.000 0.803 32 A CB 0.328 18.454 19.000 -1.457 0.000 1.043 32 A HN 0.526 nan 8.150 nan 0.000 0.488 33 V N 1.517 121.332 119.914 -0.164 0.000 2.577 33 V HA 0.310 4.430 4.120 -0.000 0.000 0.303 33 V C -0.309 175.934 176.094 0.248 0.000 1.042 33 V CA -0.720 61.615 62.300 0.058 0.000 0.872 33 V CB 1.381 33.275 31.823 0.118 0.000 0.998 33 V HN 1.048 nan 8.190 nan 0.000 0.423 34 C N 7.333 126.805 119.300 0.288 0.000 2.246 34 C HA 0.607 5.067 4.460 -0.000 0.000 0.329 34 C C 0.107 175.228 174.990 0.219 0.000 1.221 34 C CA -0.555 58.654 59.018 0.319 0.000 1.697 34 C CB -1.301 26.637 27.740 0.329 0.000 2.312 34 C HN 0.804 nan 8.230 nan 0.000 0.509 35 L N 8.033 129.377 121.223 0.201 0.000 2.259 35 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 35 L C 0.867 177.880 176.870 0.239 0.000 1.051 35 L CA -0.066 54.888 54.840 0.190 0.000 0.824 35 L CB -0.079 42.068 42.059 0.146 0.000 1.206 35 L HN 0.724 nan 8.230 nan 0.000 0.429 36 H N 4.716 123.876 119.070 0.150 0.000 2.582 36 H HA 0.281 4.837 4.556 -0.000 0.000 0.345 36 H C -1.334 174.120 175.328 0.210 0.000 1.104 36 H CA -0.159 55.962 56.048 0.122 0.000 1.390 36 H CB 1.164 30.965 29.762 0.065 0.000 1.461 36 H HN 0.564 nan 8.280 nan 0.000 0.551 37 Y N 1.826 121.645 120.300 -0.802 0.000 2.597 37 Y HA 0.261 4.811 4.550 -0.000 0.000 0.340 37 Y C 0.141 175.727 175.900 -0.523 0.000 1.097 37 Y CA -0.949 56.851 58.100 -0.500 0.000 1.037 37 Y CB 1.108 39.464 38.460 -0.174 0.000 1.305 37 Y HN 0.707 nan 8.280 nan 0.000 0.463 38 H N 0.947 119.933 119.070 -0.140 0.000 2.336 38 H HA 0.407 4.963 4.556 -0.000 0.000 0.307 38 H C 0.848 176.248 175.328 0.119 0.000 1.056 38 H CA 0.174 56.187 56.048 -0.058 0.000 1.471 38 H CB 0.679 30.489 29.762 0.081 0.000 1.502 38 H HN 0.763 nan 8.280 nan 0.000 0.630 39 R N 0.160 120.666 120.500 0.010 0.000 2.335 39 R HA 0.209 4.549 4.340 -0.000 0.000 0.210 39 R C 0.343 176.670 176.300 0.045 0.000 0.892 39 R CA 0.092 56.150 56.100 -0.071 0.000 1.048 39 R CB 0.841 31.036 30.300 -0.174 0.000 1.067 39 R HN 0.006 nan 8.270 nan 0.000 0.524 40 S N 1.514 117.272 115.700 0.097 0.000 3.548 40 S HA 0.243 4.713 4.470 -0.000 0.000 0.195 40 S C 0.986 175.437 174.600 -0.249 0.000 1.432 40 S CA -0.273 57.912 58.200 -0.025 0.000 1.087 40 S CB 0.952 64.157 63.200 0.009 0.000 1.337 40 S HN 0.320 nan 8.310 nan 0.000 0.505 41 A N 2.290 124.907 122.820 -0.338 0.000 1.877 41 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 41 A C 2.341 179.661 177.584 -0.439 0.000 1.186 41 A CA 1.692 53.308 52.037 -0.701 0.000 0.620 41 A CB -1.035 17.779 19.000 -0.309 0.000 0.822 41 A HN 0.686 nan 8.150 nan 0.000 0.443 42 A N -0.129 122.553 122.820 -0.230 0.000 1.859 42 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 42 A C 1.890 179.384 177.584 -0.150 0.000 1.198 42 A CA 2.185 54.130 52.037 -0.153 0.000 0.629 42 A CB -0.741 18.202 19.000 -0.095 0.000 0.830 42 A HN 0.529 nan 8.150 nan 0.000 0.446 43 E N -0.076 120.042 120.200 -0.135 0.000 2.085 43 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 43 E C 2.259 178.789 176.600 -0.116 0.000 0.994 43 E CA 1.444 57.785 56.400 -0.098 0.000 0.801 43 E CB -0.470 29.192 29.700 -0.063 0.000 0.743 43 E HN 0.601 nan 8.360 nan 0.000 0.453 44 A N 1.328 124.031 122.820 -0.194 0.000 1.858 44 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 44 A C 1.895 179.388 177.584 -0.151 0.000 1.190 44 A CA 1.722 53.649 52.037 -0.182 0.000 0.617 44 A CB -0.585 18.210 19.000 -0.342 0.000 0.827 44 A HN 0.160 nan 8.150 nan 0.000 0.443 45 N N 0.424 119.000 118.700 -0.206 0.000 2.166 45 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 45 N C 1.863 177.326 175.510 -0.078 0.000 1.019 45 N CA 1.466 54.441 53.050 -0.125 0.000 0.856 45 N CB -0.542 37.865 38.487 -0.133 0.000 0.993 45 N HN 0.492 nan 8.380 nan 0.000 0.426 46 A N 1.150 123.922 122.820 -0.081 0.000 1.902 46 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 46 A C 2.235 179.790 177.584 -0.048 0.000 1.181 46 A CA 0.926 52.929 52.037 -0.057 0.000 0.623 46 A CB -0.682 18.285 19.000 -0.055 0.000 0.818 46 A HN 0.232 nan 8.150 nan 0.000 0.443 47 L N -0.245 120.947 121.223 -0.052 0.000 2.046 47 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 47 L C 2.531 179.371 176.870 -0.050 0.000 1.077 47 L CA 2.580 57.391 54.840 -0.047 0.000 0.747 47 L CB -0.846 41.192 42.059 -0.036 0.000 0.896 47 L HN 0.326 nan 8.230 nan 0.000 0.432 48 S N -0.790 114.890 115.700 -0.033 0.000 2.368 48 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 48 S C 2.168 176.760 174.600 -0.014 0.000 1.030 48 S CA 1.271 59.464 58.200 -0.011 0.000 0.999 48 S CB -0.503 62.701 63.200 0.006 0.000 0.844 48 S HN 0.690 nan 8.310 nan 0.000 0.459 49 A N 0.602 123.410 122.820 -0.020 0.000 1.865 49 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 49 A C 2.390 179.963 177.584 -0.018 0.000 1.191 49 A CA 2.459 54.489 52.037 -0.012 0.000 0.623 49 A CB -1.702 17.288 19.000 -0.017 0.000 0.826 49 A HN 0.586 nan 8.150 nan 0.000 0.444 50 T N 0.581 115.113 114.554 -0.037 0.000 2.684 50 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 50 T C 1.821 176.479 174.700 -0.071 0.000 1.036 50 T CA 1.650 63.723 62.100 -0.045 0.000 1.148 50 T CB -0.436 68.399 68.868 -0.055 0.000 0.863 50 T HN 0.381 nan 8.240 nan 0.000 0.436 51 L N 0.969 122.110 121.223 -0.137 0.000 2.056 51 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 51 L C 2.593 179.439 176.870 -0.040 0.000 1.078 51 L CA 0.926 55.592 54.840 -0.291 0.000 0.749 51 L CB -0.614 41.133 42.059 -0.519 0.000 0.901 51 L HN 0.211 nan 8.230 nan 0.000 0.433 52 N N 0.426 119.143 118.700 0.027 0.000 2.289 52 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 52 N C 1.853 177.410 175.510 0.079 0.000 1.016 52 N CA 1.402 54.509 53.050 0.094 0.000 0.872 52 N CB -0.080 38.459 38.487 0.087 0.000 0.973 52 N HN 0.325 nan 8.380 nan 0.000 0.433 53 A N 1.534 124.381 122.820 0.045 0.000 1.898 53 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 53 A C 2.270 179.888 177.584 0.056 0.000 1.181 53 A CA 0.936 52.998 52.037 0.041 0.000 0.620 53 A CB -0.308 18.704 19.000 0.021 0.000 0.819 53 A HN 0.204 nan 8.150 nan 0.000 0.442 54 R N -1.574 118.968 120.500 0.070 0.000 2.092 54 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 54 R C 0.812 177.187 176.300 0.124 0.000 1.119 54 R CA 1.194 57.356 56.100 0.103 0.000 0.970 54 R CB 0.001 30.393 30.300 0.153 0.000 0.864 54 R HN 0.365 nan 8.270 nan 0.000 0.440 55 R N 0.404 121.001 120.500 0.161 0.000 2.605 55 R HA 0.245 4.585 4.340 -0.000 0.000 0.291 55 R C -2.850 173.541 176.300 0.153 0.000 1.226 55 R CA -1.901 54.282 56.100 0.139 0.000 0.981 55 R CB 1.724 32.098 30.300 0.123 0.000 1.215 55 R HN -0.159 nan 8.270 nan 0.000 0.428 56 P HA 0.002 nan 4.420 nan 0.000 0.265 56 P C -0.602 176.807 177.300 0.182 0.000 1.193 56 P CA 0.382 63.559 63.100 0.129 0.000 0.765 56 P CB 0.489 32.246 31.700 0.095 0.000 0.823 57 N N 1.320 120.157 118.700 0.229 0.000 2.740 57 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 57 N C 0.020 175.840 175.510 0.516 0.000 1.062 57 N CA 1.202 54.472 53.050 0.368 0.000 0.704 57 N CB -1.566 37.130 38.487 0.348 0.000 0.968 57 N HN 0.348 nan 8.380 nan 0.000 0.547 58 S N -2.301 113.639 115.700 0.400 0.000 2.629 58 S HA 0.694 5.164 4.470 -0.000 0.000 0.236 58 S C 0.278 175.101 174.600 0.371 0.000 1.010 58 S CA 0.220 58.610 58.200 0.316 0.000 0.981 58 S CB 0.887 64.262 63.200 0.291 0.000 0.919 58 S HN 0.811 nan 8.310 nan 0.000 0.514 59 A N 1.459 124.554 122.820 0.458 0.000 2.517 59 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 59 A C -0.817 176.926 177.584 0.265 0.000 1.050 59 A CA -0.979 51.274 52.037 0.361 0.000 0.694 59 A CB 0.990 20.086 19.000 0.160 0.000 1.277 59 A HN 0.860 nan 8.150 nan 0.000 0.400 60 I N -0.988 119.716 120.570 0.223 0.000 3.174 60 I HA 0.950 5.120 4.170 -0.000 0.000 0.313 60 I C -0.270 175.893 176.117 0.078 0.000 1.155 60 I CA -0.776 60.520 61.300 -0.005 0.000 0.977 60 I CB 2.565 40.366 38.000 -0.332 0.000 1.248 60 I HN 0.656 nan 8.210 nan 0.000 0.453 61 T N 0.750 115.346 114.554 0.070 0.000 2.863 61 T HA 0.825 5.175 4.350 -0.000 0.000 0.285 61 T C -0.741 174.066 174.700 0.179 0.000 1.009 61 T CA -0.658 61.548 62.100 0.177 0.000 0.989 61 T CB 1.764 70.758 68.868 0.210 0.000 1.004 61 T HN 0.577 nan 8.240 nan 0.000 0.455 62 V N 2.504 122.513 119.914 0.158 0.000 2.841 62 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 62 V C -0.687 175.190 176.094 -0.362 0.000 1.090 62 V CA -0.916 61.384 62.300 -0.001 0.000 0.930 62 V CB 1.947 33.800 31.823 0.049 0.000 1.014 62 V HN 0.978 nan 8.190 nan 0.000 0.425 63 Q N 2.390 121.892 119.800 -0.496 0.000 2.282 63 Q HA 0.826 5.166 4.340 -0.000 0.000 0.260 63 Q C -0.863 174.965 176.000 -0.287 0.000 0.964 63 Q CA -0.406 54.889 55.803 -0.847 0.000 0.880 63 Q CB 1.934 30.276 28.738 -0.659 0.000 1.286 63 Q HN 1.070 nan 8.270 nan 0.000 0.445 64 A N 3.524 126.247 122.820 -0.162 0.000 2.532 64 A HA 0.287 4.607 4.320 -0.000 0.000 0.296 64 A C -1.556 176.114 177.584 0.145 0.000 1.058 64 A CA -0.760 51.338 52.037 0.101 0.000 0.729 64 A CB 1.243 20.349 19.000 0.178 0.000 1.285 64 A HN 0.664 nan 8.150 nan 0.000 0.396 65 D N 2.229 122.626 120.400 -0.004 0.000 2.325 65 D HA 0.377 5.017 4.640 -0.000 0.000 0.251 65 D C 0.446 176.669 176.300 -0.128 0.000 1.196 65 D CA -0.022 53.797 54.000 -0.301 0.000 0.866 65 D CB 0.720 41.432 40.800 -0.147 0.000 1.101 65 D HN 0.412 nan 8.370 nan 0.000 0.476 66 L N 2.509 123.648 121.223 -0.140 0.000 2.628 66 L HA 0.110 4.450 4.340 -0.000 0.000 0.229 66 L C 1.166 178.042 176.870 0.011 0.000 1.137 66 L CA -0.226 54.592 54.840 -0.036 0.000 0.909 66 L CB -0.031 41.996 42.059 -0.054 0.000 1.137 66 L HN 0.261 nan 8.230 nan 0.000 0.470 67 S N 0.573 116.266 115.700 -0.012 0.000 2.572 67 S HA -0.011 4.459 4.470 -0.000 0.000 0.279 67 S C 0.722 175.376 174.600 0.089 0.000 1.341 67 S CA -0.422 57.810 58.200 0.053 0.000 1.043 67 S CB 0.534 63.765 63.200 0.052 0.000 0.887 67 S HN 0.308 nan 8.310 nan 0.000 0.516 68 N N 2.888 121.658 118.700 0.117 0.000 3.193 68 N HA 0.157 4.897 4.740 -0.000 0.000 0.312 68 N C -0.588 174.988 175.510 0.109 0.000 1.261 68 N CA -0.142 52.989 53.050 0.136 0.000 1.208 68 N CB -0.825 37.742 38.487 0.133 0.000 1.471 68 N HN 0.490 nan 8.380 nan 0.000 0.548 69 V N -1.921 118.050 119.914 0.095 0.000 2.962 69 V HA 0.886 5.006 4.120 -0.000 0.000 0.313 69 V C 0.114 176.247 176.094 0.066 0.000 1.099 69 V CA -1.591 60.754 62.300 0.076 0.000 0.971 69 V CB 1.150 33.015 31.823 0.069 0.000 1.028 69 V HN 0.207 nan 8.190 nan 0.000 0.430 70 A N 2.226 125.078 122.820 0.054 0.000 2.388 70 A HA 0.758 5.078 4.320 -0.000 0.000 0.257 70 A C 0.573 178.181 177.584 0.039 0.000 1.095 70 A CA 0.399 52.461 52.037 0.042 0.000 0.791 70 A CB 0.114 19.135 19.000 0.035 0.000 1.029 70 A HN 1.624 nan 8.150 nan 0.000 0.489 71 T N -0.781 113.792 114.554 0.032 0.000 2.940 71 T HA 0.747 5.097 4.350 -0.000 0.000 0.288 71 T C 0.120 174.835 174.700 0.025 0.000 1.045 71 T CA -0.155 61.965 62.100 0.033 0.000 1.018 71 T CB 1.415 70.304 68.868 0.035 0.000 1.151 71 T HN 1.470 nan 8.240 nan 0.000 0.529 72 A N 2.398 125.234 122.820 0.026 0.000 2.440 72 A HA 0.611 4.931 4.320 -0.000 0.000 0.251 72 A C -1.452 176.141 177.584 0.015 0.000 1.089 72 A CA -1.118 50.931 52.037 0.020 0.000 0.779 72 A CB -0.919 18.094 19.000 0.022 0.000 1.022 72 A HN 0.823 nan 8.150 nan 0.000 0.492 81 A N 2.636 125.459 122.820 0.005 0.000 2.448 81 A HA 0.594 4.914 4.320 -0.000 0.000 0.239 81 A C -2.534 175.054 177.584 0.007 0.000 1.080 81 A CA -0.495 51.546 52.037 0.006 0.000 0.779 81 A CB -0.796 18.207 19.000 0.005 0.000 1.026 81 A HN 0.483 nan 8.150 nan 0.000 0.499 82 P HA 0.335 nan 4.420 nan 0.000 0.274 82 P C -0.899 176.406 177.300 0.009 0.000 1.231 82 P CA -0.304 62.804 63.100 0.012 0.000 0.790 82 P CB 0.655 32.365 31.700 0.016 0.000 0.951 83 V N 2.201 122.120 119.914 0.008 0.000 2.406 83 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 83 V C 0.986 177.083 176.094 0.005 0.000 1.043 83 V CA -0.354 61.946 62.300 -0.001 0.000 0.915 83 V CB 0.566 32.383 31.823 -0.010 0.000 0.988 83 V HN 0.722 nan 8.190 nan 0.000 0.466 84 T N 2.401 116.956 114.554 0.002 0.000 2.828 84 T HA 0.291 4.641 4.350 -0.000 0.000 0.290 84 T C 1.055 175.756 174.700 0.002 0.000 1.019 84 T CA -0.409 61.701 62.100 0.015 0.000 1.031 84 T CB 1.067 69.949 68.868 0.024 0.000 1.001 84 T HN 0.378 nan 8.240 nan 0.000 0.531 85 L N 1.139 122.391 121.223 0.048 0.000 2.042 85 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 85 L C 2.115 178.982 176.870 -0.005 0.000 1.076 85 L CA 1.814 56.705 54.840 0.084 0.000 0.749 85 L CB -1.466 40.733 42.059 0.233 0.000 0.893 85 L HN 0.811 nan 8.230 nan 0.000 0.432 86 F N 0.382 120.090 119.950 -0.403 0.000 2.065 86 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 86 F C 2.276 177.872 175.800 -0.340 0.000 1.112 86 F CA 2.428 59.959 58.000 -0.782 0.000 1.212 86 F CB -1.119 37.139 39.000 -1.237 0.000 0.975 86 F HN 0.134 nan 8.300 nan 0.000 0.476 87 T N 1.234 115.486 114.554 -0.504 0.000 2.684 87 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 87 T C 2.061 176.558 174.700 -0.337 0.000 1.036 87 T CA 1.883 63.700 62.100 -0.472 0.000 1.148 87 T CB -0.363 68.389 68.868 -0.193 0.000 0.863 87 T HN 0.303 nan 8.240 nan 0.000 0.436 88 R N 0.071 120.454 120.500 -0.195 0.000 2.096 88 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 88 R C 2.762 178.992 176.300 -0.117 0.000 1.127 88 R CA 1.328 57.361 56.100 -0.112 0.000 0.968 88 R CB -0.803 29.471 30.300 -0.044 0.000 0.861 88 R HN 0.405 nan 8.270 nan 0.000 0.440 89 C N -0.014 119.199 119.300 -0.146 0.000 2.446 89 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 89 C C 2.944 177.841 174.990 -0.155 0.000 1.275 89 C CA 0.675 59.636 59.018 -0.095 0.000 1.727 89 C CB -0.886 26.870 27.740 0.028 0.000 2.010 89 C HN 0.579 nan 8.230 nan 0.000 0.486 90 A N 0.530 123.134 122.820 -0.360 0.000 1.933 90 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 90 A C 2.007 179.489 177.584 -0.170 0.000 1.175 90 A CA 2.196 54.027 52.037 -0.343 0.000 0.628 90 A CB -0.535 18.094 19.000 -0.618 0.000 0.814 90 A HN 0.579 nan 8.150 nan 0.000 0.444 91 E N 0.078 120.187 120.200 -0.152 0.000 2.208 91 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 91 E C 1.776 178.373 176.600 -0.005 0.000 0.988 91 E CA 0.696 57.055 56.400 -0.069 0.000 0.828 91 E CB -0.382 29.276 29.700 -0.069 0.000 0.763 91 E HN 0.613 nan 8.360 nan 0.000 0.478 92 L N -0.554 120.670 121.223 0.001 0.000 2.017 92 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 92 L C 2.307 179.241 176.870 0.107 0.000 1.073 92 L CA 1.123 55.997 54.840 0.057 0.000 0.745 92 L CB -0.448 41.636 42.059 0.041 0.000 0.894 92 L HN 0.114 nan 8.230 nan 0.000 0.432 93 V N -0.115 119.865 119.914 0.110 0.000 2.358 93 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 93 V C 2.737 178.989 176.094 0.262 0.000 1.047 93 V CA 1.633 64.056 62.300 0.205 0.000 1.035 93 V CB -0.896 31.044 31.823 0.194 0.000 0.658 93 V HN 0.472 nan 8.190 nan 0.000 0.452 94 A N 0.289 123.197 122.820 0.146 0.000 1.940 94 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 94 A C 2.437 180.127 177.584 0.176 0.000 1.176 94 A CA 2.192 54.315 52.037 0.143 0.000 0.631 94 A CB -0.818 18.201 19.000 0.031 0.000 0.814 94 A HN 0.594 nan 8.150 nan 0.000 0.446 95 A N -1.077 121.819 122.820 0.127 0.000 1.978 95 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 95 A C 2.283 179.944 177.584 0.129 0.000 1.170 95 A CA 1.760 53.856 52.037 0.098 0.000 0.636 95 A CB -1.241 17.800 19.000 0.068 0.000 0.810 95 A HN 0.626 nan 8.150 nan 0.000 0.448 96 C N -2.443 116.977 119.300 0.199 0.000 2.446 96 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 96 C C 2.470 177.562 174.990 0.169 0.000 1.275 96 C CA 0.853 60.016 59.018 0.242 0.000 1.727 96 C CB -1.602 26.254 27.740 0.194 0.000 2.010 96 C HN 0.712 nan 8.230 nan 0.000 0.486 97 Y N 1.214 121.606 120.300 0.153 0.000 2.184 97 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 97 Y C 2.827 178.780 175.900 0.090 0.000 1.129 97 Y CA 1.971 60.142 58.100 0.119 0.000 1.144 97 Y CB -1.033 37.467 38.460 0.067 0.000 0.995 97 Y HN 0.240 nan 8.280 nan 0.000 0.513 98 T N -1.493 113.184 114.554 0.204 0.000 2.684 98 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 98 T C 1.547 176.260 174.700 0.022 0.000 1.036 98 T CA 2.192 64.349 62.100 0.095 0.000 1.148 98 T CB -0.485 68.422 68.868 0.064 0.000 0.863 98 T HN 0.468 nan 8.240 nan 0.000 0.436 99 H N -1.539 117.459 119.070 -0.120 0.000 2.415 99 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 99 H C 1.240 176.357 175.328 -0.352 0.000 1.048 99 H CA 1.104 56.933 56.048 -0.366 0.000 1.365 99 H CB 0.240 29.561 29.762 -0.735 0.000 1.421 99 H HN 0.320 nan 8.280 nan 0.000 0.533 100 W N -1.020 120.350 121.300 0.118 0.000 2.534 100 W HA 0.367 5.027 4.660 -0.000 0.000 0.339 100 W C 1.061 177.574 176.519 -0.010 0.000 0.961 100 W CA 0.717 58.093 57.345 0.051 0.000 1.545 100 W CB 0.399 29.904 29.460 0.075 0.000 1.104 100 W HN 0.426 nan 8.180 nan 0.000 0.538 101 G N 2.440 111.348 108.800 0.180 0.000 2.162 101 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 101 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 101 G C 0.261 175.172 174.900 0.017 0.000 0.976 101 G CA 0.744 45.931 45.100 0.145 0.000 0.655 101 G HN 0.343 nan 8.290 nan 0.000 0.533 102 R N -2.364 117.971 120.500 -0.275 0.000 2.712 102 R HA 0.683 5.023 4.340 -0.000 0.000 0.272 102 R C -1.498 174.386 176.300 -0.694 0.000 1.032 102 R CA -0.469 55.293 56.100 -0.563 0.000 0.874 102 R CB 0.982 31.196 30.300 -0.143 0.000 1.256 102 R HN 0.696 nan 8.270 nan 0.000 0.468 103 C N 1.862 120.823 119.300 -0.565 0.000 2.781 103 C HA 0.385 4.845 4.460 -0.000 0.000 0.348 103 C C -0.062 175.020 174.990 0.154 0.000 1.051 103 C CA -0.406 58.527 59.018 -0.142 0.000 1.347 103 C CB 0.679 28.366 27.740 -0.089 0.000 1.846 103 C HN 0.961 nan 8.230 nan 0.000 0.473 104 D N 2.154 122.719 120.400 0.276 0.000 2.324 104 D HA 0.122 4.762 4.640 -0.000 0.000 0.212 104 D C 0.281 176.936 176.300 0.592 0.000 0.984 104 D CA 0.939 55.174 54.000 0.392 0.000 0.885 104 D CB 0.917 41.800 40.800 0.138 0.000 0.996 104 D HN 0.380 nan 8.370 nan 0.000 0.505 105 V N 1.736 121.910 119.914 0.433 0.000 2.709 105 V HA 0.333 4.453 4.120 -0.000 0.000 0.308 105 V C -1.011 175.163 176.094 0.134 0.000 1.062 105 V CA -0.900 61.513 62.300 0.188 0.000 0.901 105 V CB 2.826 34.607 31.823 -0.070 0.000 1.003 105 V HN -0.035 nan 8.190 nan 0.000 0.425 106 L N 6.110 127.265 121.223 -0.113 0.000 2.356 106 L HA 0.788 5.128 4.340 -0.000 0.000 0.277 106 L C -0.920 175.870 176.870 -0.134 0.000 0.996 106 L CA -0.132 54.633 54.840 -0.125 0.000 0.822 106 L CB 1.992 43.868 42.059 -0.305 0.000 1.256 106 L HN 0.409 nan 8.230 nan 0.000 0.413 107 V N 5.107 124.979 119.914 -0.069 0.000 2.326 107 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 107 V C -0.166 175.905 176.094 -0.038 0.000 1.015 107 V CA -0.697 61.567 62.300 -0.060 0.000 0.823 107 V CB 1.136 32.931 31.823 -0.047 0.000 1.009 107 V HN 0.724 nan 8.190 nan 0.000 0.436 108 N N 3.971 122.642 118.700 -0.048 0.000 2.508 108 N HA 0.084 4.824 4.740 -0.000 0.000 0.253 108 N C 0.724 176.226 175.510 -0.014 0.000 1.145 108 N CA 0.191 53.221 53.050 -0.034 0.000 0.973 108 N CB 0.767 39.230 38.487 -0.040 0.000 1.305 108 N HN 0.765 nan 8.380 nan 0.000 0.506 109 N N 1.327 120.031 118.700 0.007 0.000 2.516 109 N HA 0.068 4.808 4.740 -0.000 0.000 0.197 109 N C 0.165 175.707 175.510 0.053 0.000 1.064 109 N CA -0.166 52.901 53.050 0.028 0.000 0.866 109 N CB 0.267 38.777 38.487 0.038 0.000 1.255 109 N HN 0.384 nan 8.380 nan 0.000 0.447 110 A N 0.277 123.138 122.820 0.068 0.000 2.565 110 A HA 0.398 4.718 4.320 -0.000 0.000 0.237 110 A C 0.001 177.639 177.584 0.091 0.000 1.053 110 A CA 0.499 52.600 52.037 0.106 0.000 0.755 110 A CB -0.157 18.914 19.000 0.117 0.000 0.980 110 A HN 0.286 nan 8.150 nan 0.000 0.506 111 S N 1.223 116.998 115.700 0.126 0.000 2.582 111 S HA 0.511 4.981 4.470 -0.000 0.000 0.287 111 S C -0.397 174.318 174.600 0.190 0.000 1.146 111 S CA -0.051 58.233 58.200 0.141 0.000 0.941 111 S CB 0.581 63.864 63.200 0.139 0.000 1.115 111 S HN 1.761 nan 8.310 nan 0.000 0.458 112 S N 3.289 119.106 115.700 0.194 0.000 2.610 112 S HA 0.848 5.318 4.470 -0.000 0.000 0.273 112 S C -0.721 174.014 174.600 0.225 0.000 1.274 112 S CA -0.584 57.753 58.200 0.228 0.000 1.023 112 S CB 1.100 64.437 63.200 0.229 0.000 0.962 112 S HN 1.122 nan 8.310 nan 0.000 0.523 113 F N 2.758 122.699 119.950 -0.015 0.000 3.152 113 F HA 0.524 5.051 4.527 0.000 0.000 0.367 113 F C -1.835 174.006 175.800 0.069 0.000 1.272 113 F CA -0.694 57.230 58.000 -0.127 0.000 1.172 113 F CB 0.540 39.429 39.000 -0.185 0.000 1.552 113 F HN 0.821 nan 8.300 nan 0.000 0.616 114 Y N 3.027 123.132 120.300 -0.326 0.000 2.677 114 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 114 Y C -3.257 172.171 175.900 -0.787 0.000 1.196 114 Y CA -3.302 54.523 58.100 -0.459 0.000 1.059 114 Y CB 0.412 38.743 38.460 -0.215 0.000 1.315 114 Y HN 0.213 nan 8.280 nan 0.000 0.455 115 P HA 0.177 nan 4.420 nan 0.000 0.268 115 P C -0.380 176.726 177.300 -0.323 0.000 1.204 115 P CA 0.083 62.642 63.100 -0.901 0.000 0.768 115 P CB 0.614 31.965 31.700 -0.582 0.000 0.842 116 T N 0.459 114.847 114.554 -0.276 0.000 3.241 116 T HA 0.453 4.803 4.350 -0.000 0.000 0.387 116 T C -2.737 171.917 174.700 -0.076 0.000 1.451 116 T CA -2.408 59.635 62.100 -0.096 0.000 1.363 116 T CB -0.036 68.807 68.868 -0.042 0.000 1.074 116 T HN 0.063 nan 8.240 nan 0.000 0.598 117 P HA 0.322 nan 4.420 nan 0.000 0.271 117 P C 0.733 178.024 177.300 -0.015 0.000 1.218 117 P CA -0.668 62.405 63.100 -0.045 0.000 0.780 117 P CB 0.994 32.668 31.700 -0.043 0.000 0.901 118 L N 0.931 122.152 121.223 -0.002 0.000 2.270 118 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 118 L C 0.747 177.620 176.870 0.005 0.000 1.104 118 L CA 0.771 55.615 54.840 0.007 0.000 0.804 118 L CB -0.221 41.846 42.059 0.013 0.000 0.937 118 L HN 0.279 nan 8.230 nan 0.000 0.450 119 L N -0.254 120.971 121.223 0.003 0.000 2.346 119 L HA 0.393 4.733 4.340 -0.000 0.000 0.274 119 L C 0.103 176.973 176.870 -0.001 0.000 1.007 119 L CA -0.959 53.883 54.840 0.003 0.000 0.818 119 L CB 1.794 43.856 42.059 0.006 0.000 1.284 119 L HN 0.080 nan 8.230 nan 0.000 0.424 135 A N 1.974 124.805 122.820 0.018 0.000 1.877 135 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 135 A C 2.190 179.800 177.584 0.043 0.000 1.186 135 A CA 2.341 54.388 52.037 0.017 0.000 0.620 135 A CB -0.832 18.169 19.000 0.002 0.000 0.822 135 A HN 0.382 nan 8.150 nan 0.000 0.443 136 M N -2.372 117.255 119.600 0.045 0.000 2.618 136 M HA 0.272 4.752 4.480 -0.000 0.000 0.240 136 M C 1.224 177.570 176.300 0.077 0.000 1.123 136 M CA 1.886 57.222 55.300 0.061 0.000 1.060 136 M CB 0.171 32.797 32.600 0.042 0.000 1.535 136 M HN 0.287 nan 8.290 nan 0.000 0.507 137 E N 0.822 121.065 120.200 0.072 0.000 2.354 137 E HA -0.000 4.350 4.350 -0.000 0.000 0.203 137 E C 1.959 178.610 176.600 0.084 0.000 0.841 137 E CA 1.329 57.770 56.400 0.067 0.000 1.046 137 E CB 0.207 29.935 29.700 0.047 0.000 1.040 137 E HN 0.568 nan 8.360 nan 0.000 0.504 138 T N -0.873 113.732 114.554 0.085 0.000 2.788 138 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 138 T C 1.968 176.762 174.700 0.156 0.000 1.044 138 T CA 1.225 63.388 62.100 0.105 0.000 1.139 138 T CB -0.453 68.466 68.868 0.085 0.000 0.867 138 T HN 0.153 nan 8.240 nan 0.000 0.454 139 A N 1.824 124.750 122.820 0.176 0.000 1.883 139 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 139 A C 2.665 180.366 177.584 0.195 0.000 1.186 139 A CA 2.276 54.475 52.037 0.271 0.000 0.624 139 A CB -1.582 17.586 19.000 0.279 0.000 0.822 139 A HN 0.558 nan 8.150 nan 0.000 0.444 140 T N 0.314 114.967 114.554 0.165 0.000 2.652 140 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 140 T C 2.210 177.042 174.700 0.221 0.000 1.039 140 T CA 1.826 64.044 62.100 0.197 0.000 1.153 140 T CB -0.487 68.470 68.868 0.147 0.000 0.863 140 T HN 0.606 nan 8.240 nan 0.000 0.428 141 A N 1.236 124.153 122.820 0.162 0.000 1.969 141 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 141 A C 2.106 179.784 177.584 0.157 0.000 1.169 141 A CA 1.845 53.972 52.037 0.150 0.000 0.635 141 A CB -0.636 18.432 19.000 0.112 0.000 0.810 141 A HN 0.488 nan 8.150 nan 0.000 0.445 142 D N -0.023 120.476 120.400 0.164 0.000 2.084 142 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 142 D C 1.866 178.239 176.300 0.122 0.000 0.985 142 D CA 1.275 55.373 54.000 0.165 0.000 0.826 142 D CB -0.228 40.724 40.800 0.253 0.000 0.978 142 D HN 0.376 nan 8.370 nan 0.000 0.456 143 L N -0.836 120.429 121.223 0.070 0.000 2.027 143 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 143 L C 2.375 179.206 176.870 -0.063 0.000 1.074 143 L CA 0.712 55.522 54.840 -0.051 0.000 0.745 143 L CB -0.410 41.543 42.059 -0.177 0.000 0.898 143 L HN 0.047 nan 8.230 nan 0.000 0.433 144 F N 0.225 120.177 119.950 0.005 0.000 2.206 144 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 144 F C 2.372 178.167 175.800 -0.009 0.000 1.090 144 F CA 1.232 59.223 58.000 -0.014 0.000 1.323 144 F CB -0.853 38.135 39.000 -0.020 0.000 1.028 144 F HN -0.018 nan 8.300 nan 0.000 0.492 145 G N -0.519 108.402 108.800 0.202 0.000 2.453 145 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 145 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 145 G C 1.824 176.777 174.900 0.089 0.000 1.201 145 G CA 1.251 46.434 45.100 0.137 0.000 0.784 145 G HN 0.428 nan 8.290 nan 0.000 0.545 146 S N 0.719 116.460 115.700 0.069 0.000 2.368 146 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 146 S C 2.003 176.619 174.600 0.028 0.000 1.029 146 S CA 1.317 59.545 58.200 0.047 0.000 0.988 146 S CB -0.353 62.889 63.200 0.070 0.000 0.838 146 S HN 0.352 nan 8.310 nan 0.000 0.462 147 N N 1.385 120.087 118.700 0.005 0.000 2.416 147 N HA 0.276 5.016 4.740 -0.000 0.000 0.177 147 N C 1.326 176.807 175.510 -0.048 0.000 1.036 147 N CA 1.108 54.131 53.050 -0.045 0.000 0.901 147 N CB 0.227 38.633 38.487 -0.135 0.000 0.976 147 N HN 0.645 nan 8.380 nan 0.000 0.444 148 A N -0.010 122.811 122.820 0.002 0.000 1.703 148 A HA 0.211 4.531 4.320 -0.000 0.000 0.211 148 A C 1.645 179.244 177.584 0.025 0.000 1.773 148 A CA -0.159 51.897 52.037 0.031 0.000 1.186 148 A CB 0.014 19.083 19.000 0.114 0.000 1.117 148 A HN -0.048 nan 8.150 nan 0.000 0.501 149 I N 1.321 121.910 120.570 0.032 0.000 2.202 149 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 149 I C 2.893 178.951 176.117 -0.099 0.000 1.091 149 I CA 1.835 63.074 61.300 -0.101 0.000 1.368 149 I CB -1.690 36.276 38.000 -0.057 0.000 1.058 149 I HN 0.363 nan 8.210 nan 0.000 0.410 150 A N 1.745 124.598 122.820 0.056 0.000 1.877 150 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 150 A C 0.259 177.894 177.584 0.084 0.000 1.186 150 A CA 1.636 53.750 52.037 0.129 0.000 0.620 150 A CB -2.031 17.018 19.000 0.082 0.000 0.822 150 A HN 0.273 nan 8.150 nan 0.000 0.443 151 P HA -0.224 nan 4.420 nan 0.000 0.216 151 P C 1.492 178.812 177.300 0.034 0.000 1.153 151 P CA 1.523 64.635 63.100 0.019 0.000 0.858 151 P CB -0.222 31.481 31.700 0.005 0.000 0.789 152 Y N -0.452 119.785 120.300 -0.106 0.000 2.070 152 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 152 Y C 2.048 177.943 175.900 -0.008 0.000 1.148 152 Y CA 1.689 59.706 58.100 -0.137 0.000 1.125 152 Y CB -1.179 37.097 38.460 -0.307 0.000 0.975 152 Y HN -0.191 nan 8.280 nan 0.000 0.492 153 F N 0.063 120.016 119.950 0.005 0.000 2.134 153 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 153 F C 2.322 178.106 175.800 -0.027 0.000 1.097 153 F CA 1.240 59.244 58.000 0.007 0.000 1.264 153 F CB -1.261 37.890 39.000 0.252 0.000 1.001 153 F HN 0.106 nan 8.300 nan 0.000 0.479 154 L N -0.542 120.781 121.223 0.166 0.000 2.046 154 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 154 L C 2.451 179.375 176.870 0.089 0.000 1.077 154 L CA 1.245 56.144 54.840 0.097 0.000 0.747 154 L CB -0.632 41.458 42.059 0.053 0.000 0.896 154 L HN 0.095 nan 8.230 nan 0.000 0.432 155 I N -0.346 120.232 120.570 0.013 0.000 2.179 155 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 155 I C 2.683 178.832 176.117 0.054 0.000 1.088 155 I CA 1.281 62.582 61.300 0.002 0.000 1.357 155 I CB -0.294 37.670 38.000 -0.060 0.000 1.051 155 I HN 0.252 nan 8.210 nan 0.000 0.409 156 K N 1.270 121.628 120.400 -0.071 0.000 2.020 156 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 156 K C 2.212 178.836 176.600 0.040 0.000 1.050 156 K CA 1.900 58.157 56.287 -0.051 0.000 0.929 156 K CB -0.193 32.186 32.500 -0.202 0.000 0.714 156 K HN 0.299 nan 8.250 nan 0.000 0.443 157 A N 0.656 123.502 122.820 0.043 0.000 1.883 157 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 157 A C 2.055 179.715 177.584 0.127 0.000 1.186 157 A CA 1.621 53.676 52.037 0.029 0.000 0.624 157 A CB -0.956 18.040 19.000 -0.008 0.000 0.822 157 A HN 0.534 nan 8.150 nan 0.000 0.444 158 F N 0.977 120.953 119.950 0.044 0.000 2.091 158 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 158 F C 2.529 178.351 175.800 0.037 0.000 1.103 158 F CA 1.601 59.646 58.000 0.075 0.000 1.228 158 F CB -0.413 38.624 39.000 0.061 0.000 0.984 158 F HN 0.252 nan 8.300 nan 0.000 0.477 159 A N -0.735 122.268 122.820 0.305 0.000 1.898 159 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 159 A C 2.170 179.794 177.584 0.066 0.000 1.181 159 A CA 1.668 53.805 52.037 0.167 0.000 0.620 159 A CB -1.362 17.747 19.000 0.182 0.000 0.819 159 A HN 0.638 nan 8.150 nan 0.000 0.442 160 H N -0.776 118.274 119.070 -0.033 0.000 2.352 160 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 160 H C 2.257 177.501 175.328 -0.139 0.000 1.097 160 H CA 1.438 57.448 56.048 -0.063 0.000 1.311 160 H CB 0.120 29.868 29.762 -0.024 0.000 1.377 160 H HN 0.266 nan 8.280 nan 0.000 0.504 161 R N 0.502 120.947 120.500 -0.092 0.000 2.092 161 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 161 R C 2.465 178.623 176.300 -0.237 0.000 1.119 161 R CA 0.465 56.382 56.100 -0.305 0.000 0.970 161 R CB -0.884 29.062 30.300 -0.590 0.000 0.864 161 R HN 0.196 nan 8.270 nan 0.000 0.440 162 V N 1.268 121.033 119.914 -0.249 0.000 2.307 162 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 162 V C 2.540 178.544 176.094 -0.150 0.000 1.045 162 V CA 1.804 63.942 62.300 -0.270 0.000 1.024 162 V CB -0.935 30.545 31.823 -0.570 0.000 0.651 162 V HN 0.285 nan 8.190 nan 0.000 0.449 163 A N 0.716 123.452 122.820 -0.140 0.000 1.908 163 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 163 A C 2.356 179.883 177.584 -0.096 0.000 1.181 163 A CA 1.985 53.956 52.037 -0.111 0.000 0.627 163 A CB -1.196 17.719 19.000 -0.143 0.000 0.818 163 A HN 0.556 nan 8.150 nan 0.000 0.445 164 G N -1.292 107.443 108.800 -0.109 0.000 2.534 164 G HA2 0.145 4.105 3.960 -0.000 0.000 0.217 164 G HA3 0.145 4.105 3.960 -0.000 0.000 0.217 164 G C 0.662 175.519 174.900 -0.072 0.000 1.128 164 G CA 1.031 46.074 45.100 -0.095 0.000 0.784 164 G HN 0.422 nan 8.290 nan 0.000 0.542 165 T N 2.759 117.284 114.554 -0.049 0.000 2.832 165 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 165 T C -2.438 172.266 174.700 0.005 0.000 0.968 165 T CA -0.953 61.151 62.100 0.006 0.000 1.107 165 T CB 1.819 70.743 68.868 0.092 0.000 0.916 165 T HN -0.088 nan 8.240 nan 0.000 0.517 166 P HA 0.151 nan 4.420 nan 0.000 0.265 166 P C 0.590 177.917 177.300 0.046 0.000 1.193 166 P CA -0.159 62.920 63.100 -0.035 0.000 0.765 166 P CB 0.408 32.016 31.700 -0.153 0.000 0.823 167 A N 5.565 128.415 122.820 0.049 0.000 1.940 167 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 167 A C 1.841 179.497 177.584 0.120 0.000 1.190 167 A CA 1.943 54.028 52.037 0.080 0.000 0.647 167 A CB -1.053 17.981 19.000 0.056 0.000 0.821 167 A HN 0.617 nan 8.150 nan 0.000 0.457 168 K N -0.838 119.648 120.400 0.144 0.000 2.362 168 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 168 K C 0.731 177.493 176.600 0.271 0.000 1.046 168 K CA 1.774 58.178 56.287 0.194 0.000 0.952 168 K CB -0.554 32.074 32.500 0.212 0.000 0.753 168 K HN 0.609 nan 8.250 nan 0.000 0.466 169 H N 0.191 119.288 119.070 0.046 0.000 2.652 169 H HA 0.309 4.865 4.556 -0.000 0.000 0.274 169 H C 0.056 175.430 175.328 0.078 0.000 1.021 169 H CA -0.418 55.661 56.048 0.053 0.000 1.187 169 H CB 0.406 30.202 29.762 0.056 0.000 1.505 169 H HN 0.069 nan 8.280 nan 0.000 0.530 170 R N 0.309 120.934 120.500 0.210 0.000 2.641 170 R HA 0.312 4.652 4.340 -0.000 0.000 0.269 170 R C 0.867 177.227 176.300 0.101 0.000 1.074 170 R CA 0.139 56.381 56.100 0.237 0.000 1.133 170 R CB 0.544 31.019 30.300 0.290 0.000 1.029 170 R HN 0.258 nan 8.270 nan 0.000 0.488 171 G N -0.517 108.262 108.800 -0.035 0.000 2.634 171 G HA2 0.082 4.042 3.960 -0.000 0.000 0.255 171 G HA3 0.082 4.042 3.960 -0.000 0.000 0.255 171 G C 0.631 175.332 174.900 -0.331 0.000 1.205 171 G CA -0.316 44.581 45.100 -0.338 0.000 0.884 171 G HN 0.688 nan 8.290 nan 0.000 0.549 172 T N -2.799 111.597 114.554 -0.264 0.000 3.054 172 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 172 T C 0.626 175.255 174.700 -0.118 0.000 1.035 172 T CA -0.172 61.849 62.100 -0.132 0.000 0.941 172 T CB 0.166 68.986 68.868 -0.079 0.000 1.026 172 T HN 0.388 nan 8.240 nan 0.000 0.533 173 N N 0.620 119.192 118.700 -0.214 0.000 2.673 173 N HA 0.225 4.965 4.740 -0.000 0.000 0.265 173 N C -1.860 173.625 175.510 -0.042 0.000 1.709 173 N CA -0.591 52.407 53.050 -0.085 0.000 0.792 173 N CB 0.007 38.461 38.487 -0.055 0.000 1.286 173 N HN 0.215 nan 8.380 nan 0.000 0.506 174 Y N 0.429 120.805 120.300 0.127 0.000 2.377 174 Y HA 0.438 4.988 4.550 -0.000 0.000 0.330 174 Y C 0.852 176.831 175.900 0.133 0.000 1.108 174 Y CA -0.043 58.184 58.100 0.212 0.000 1.308 174 Y CB 1.268 39.895 38.460 0.279 0.000 1.216 174 Y HN 0.180 nan 8.280 nan 0.000 0.518 175 S N 4.622 120.479 115.700 0.262 0.000 2.614 175 S HA 0.649 5.119 4.470 -0.000 0.000 0.275 175 S C -1.280 173.263 174.600 -0.096 0.000 1.161 175 S CA -0.627 57.606 58.200 0.055 0.000 0.969 175 S CB 0.258 63.472 63.200 0.023 0.000 1.059 175 S HN 0.540 nan 8.310 nan 0.000 0.482 176 I N 5.402 125.868 120.570 -0.173 0.000 2.389 176 I HA 0.499 4.669 4.170 -0.000 0.000 0.288 176 I C -0.722 175.308 176.117 -0.145 0.000 0.999 176 I CA -0.799 60.346 61.300 -0.259 0.000 1.129 176 I CB 1.551 39.340 38.000 -0.352 0.000 1.288 176 I HN 0.473 nan 8.210 nan 0.000 0.444 177 I N 5.620 126.116 120.570 -0.124 0.000 2.378 177 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 177 I C -0.426 175.649 176.117 -0.070 0.000 0.992 177 I CA -0.625 60.627 61.300 -0.079 0.000 1.154 177 I CB 1.429 39.391 38.000 -0.062 0.000 1.315 177 I HN 0.508 nan 8.210 nan 0.000 0.448 178 N N 6.997 125.664 118.700 -0.055 0.000 2.419 178 N HA 0.351 5.091 4.740 -0.000 0.000 0.277 178 N C -0.338 175.152 175.510 -0.033 0.000 1.006 178 N CA -0.625 52.398 53.050 -0.045 0.000 0.923 178 N CB 1.770 40.231 38.487 -0.044 0.000 1.140 178 N HN 0.357 nan 8.380 nan 0.000 0.488 179 M N 2.853 122.437 119.600 -0.026 0.000 2.264 179 M HA 0.137 4.617 4.480 -0.000 0.000 0.340 179 M C 0.633 176.918 176.300 -0.026 0.000 1.420 179 M CA -0.421 54.868 55.300 -0.018 0.000 1.254 179 M CB -0.423 32.174 32.600 -0.005 0.000 1.575 179 M HN 0.310 nan 8.290 nan 0.000 0.452 180 V N 0.005 119.901 119.914 -0.030 0.000 4.251 180 V HA 0.707 4.827 4.120 -0.000 0.000 0.277 180 V C -0.238 175.838 176.094 -0.031 0.000 1.292 180 V CA -0.629 61.643 62.300 -0.048 0.000 0.841 180 V CB 1.406 33.197 31.823 -0.052 0.000 1.273 180 V HN 0.656 nan 8.190 nan 0.000 0.441 181 D N -1.459 118.919 120.400 -0.036 0.000 2.855 181 D HA 0.620 5.260 4.640 -0.000 0.000 0.241 181 D C 0.403 176.694 176.300 -0.014 0.000 1.277 181 D CA 0.080 54.075 54.000 -0.007 0.000 0.918 181 D CB 2.086 42.905 40.800 0.031 0.000 1.462 181 D HN 0.820 nan 8.370 nan 0.000 0.559 182 A N 3.673 126.490 122.820 -0.005 0.000 2.119 182 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 182 A C 1.555 179.121 177.584 -0.029 0.000 1.153 182 A CA 0.935 52.965 52.037 -0.011 0.000 0.692 182 A CB -0.120 18.883 19.000 0.005 0.000 0.799 182 A HN 0.552 nan 8.150 nan 0.000 0.458 183 M N -0.261 119.325 119.600 -0.023 0.000 2.382 183 M HA 0.024 4.504 4.480 -0.000 0.000 0.247 183 M C 1.813 178.088 176.300 -0.041 0.000 1.104 183 M CA 1.355 56.619 55.300 -0.060 0.000 1.030 183 M CB -1.150 31.420 32.600 -0.051 0.000 1.424 183 M HN 0.560 nan 8.290 nan 0.000 0.486 184 T N -1.686 112.859 114.554 -0.015 0.000 3.007 184 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 184 T C 1.425 176.111 174.700 -0.024 0.000 1.107 184 T CA 1.161 63.257 62.100 -0.006 0.000 1.118 184 T CB -0.369 68.475 68.868 -0.039 0.000 0.889 184 T HN 0.179 nan 8.240 nan 0.000 0.506 185 N N 1.620 120.297 118.700 -0.040 0.000 2.512 185 N HA 0.044 4.784 4.740 -0.000 0.000 0.183 185 N C 0.477 175.960 175.510 -0.046 0.000 1.073 185 N CA 0.516 53.541 53.050 -0.040 0.000 0.911 185 N CB -0.071 38.390 38.487 -0.043 0.000 0.964 185 N HN 0.619 nan 8.380 nan 0.000 0.447 186 Q N 0.290 120.053 119.800 -0.061 0.000 2.788 186 Q HA 0.317 4.657 4.340 -0.000 0.000 0.285 186 Q C -2.507 173.464 176.000 -0.048 0.000 1.063 186 Q CA -1.676 54.083 55.803 -0.073 0.000 0.958 186 Q CB 1.320 29.978 28.738 -0.134 0.000 1.211 186 Q HN 0.089 nan 8.270 nan 0.000 0.478 187 P HA -0.099 nan 4.420 nan 0.000 0.266 187 P C -0.770 176.549 177.300 0.031 0.000 1.195 187 P CA -0.376 62.740 63.100 0.028 0.000 0.768 187 P CB 0.547 32.272 31.700 0.042 0.000 0.838 188 L N 4.363 125.617 121.223 0.053 0.000 2.361 188 L HA 0.154 4.494 4.340 -0.000 0.000 0.278 188 L C -0.222 176.732 176.870 0.139 0.000 1.113 188 L CA -0.437 54.417 54.840 0.023 0.000 0.849 188 L CB -0.279 41.691 42.059 -0.149 0.000 1.155 188 L HN 0.224 nan 8.230 nan 0.000 0.452 189 L N 6.523 127.818 121.223 0.120 0.000 2.584 189 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 189 L C 1.191 178.190 176.870 0.215 0.000 1.195 189 L CA 1.545 56.465 54.840 0.134 0.000 0.920 189 L CB 0.226 42.336 42.059 0.085 0.000 1.173 189 L HN 0.902 nan 8.230 nan 0.000 0.489 190 G N 3.267 112.152 108.800 0.141 0.000 2.157 190 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 190 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 190 G C 0.180 175.038 174.900 -0.070 0.000 0.979 190 G CA 0.361 45.482 45.100 0.035 0.000 0.650 190 G HN 0.621 nan 8.290 nan 0.000 0.529 191 Y N 1.270 121.563 120.300 -0.011 0.000 2.774 191 Y HA 0.341 4.891 4.550 0.000 0.000 0.305 191 Y C 2.293 178.224 175.900 0.052 0.000 1.067 191 Y CA 0.525 58.618 58.100 -0.011 0.000 1.304 191 Y CB 0.178 38.633 38.460 -0.008 0.000 1.209 191 Y HN 0.193 nan 8.280 nan 0.000 0.543 192 T N 0.352 114.967 114.554 0.102 0.000 2.607 192 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 192 T C 2.045 176.771 174.700 0.043 0.000 1.049 192 T CA 1.683 63.829 62.100 0.076 0.000 1.162 192 T CB -0.040 68.859 68.868 0.051 0.000 0.863 192 T HN 0.259 nan 8.240 nan 0.000 0.424 193 I N 0.402 120.982 120.570 0.016 0.000 2.163 193 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 193 I C 2.243 178.225 176.117 -0.225 0.000 1.085 193 I CA 1.563 62.827 61.300 -0.061 0.000 1.347 193 I CB -1.265 36.727 38.000 -0.014 0.000 1.044 193 I HN 0.323 nan 8.210 nan 0.000 0.408 194 Y N 2.279 122.466 120.300 -0.188 0.000 2.097 194 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 194 Y C 2.754 178.583 175.900 -0.118 0.000 1.152 194 Y CA 2.607 60.624 58.100 -0.139 0.000 1.136 194 Y CB -0.733 37.771 38.460 0.074 0.000 0.975 194 Y HN 0.090 nan 8.280 nan 0.000 0.498 195 T N 1.350 115.849 114.554 -0.093 0.000 2.746 195 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 195 T C 1.924 176.490 174.700 -0.224 0.000 1.039 195 T CA 2.010 64.010 62.100 -0.166 0.000 1.142 195 T CB -0.347 68.550 68.868 0.048 0.000 0.866 195 T HN 0.396 nan 8.240 nan 0.000 0.444 196 M N 0.898 120.390 119.600 -0.180 0.000 2.108 196 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 196 M C 2.817 178.957 176.300 -0.267 0.000 1.066 196 M CA 1.710 56.937 55.300 -0.123 0.000 1.107 196 M CB -0.483 32.145 32.600 0.047 0.000 1.356 196 M HN 0.319 nan 8.290 nan 0.000 0.406 197 A N 0.088 122.514 122.820 -0.657 0.000 1.930 197 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 197 A C 2.145 179.506 177.584 -0.372 0.000 1.175 197 A CA 1.349 52.970 52.037 -0.694 0.000 0.627 197 A CB -0.361 18.099 19.000 -0.900 0.000 0.815 197 A HN 0.260 nan 8.150 nan 0.000 0.443 198 K N -0.323 119.808 120.400 -0.448 0.000 2.097 198 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 198 K C 2.116 178.602 176.600 -0.191 0.000 1.050 198 K CA 1.184 57.269 56.287 -0.336 0.000 0.938 198 K CB -1.062 31.172 32.500 -0.442 0.000 0.718 198 K HN 0.463 nan 8.250 nan 0.000 0.442 199 G N 1.375 110.076 108.800 -0.165 0.000 2.446 199 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 199 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 199 G C 1.716 176.584 174.900 -0.054 0.000 1.168 199 G CA 1.414 46.463 45.100 -0.086 0.000 0.771 199 G HN 0.386 nan 8.290 nan 0.000 0.551 200 A N 0.215 123.014 122.820 -0.035 0.000 1.902 200 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 200 A C 2.357 179.927 177.584 -0.024 0.000 1.181 200 A CA 1.685 53.724 52.037 0.004 0.000 0.623 200 A CB -0.426 18.635 19.000 0.101 0.000 0.818 200 A HN 0.428 nan 8.150 nan 0.000 0.443 201 L N 0.058 121.249 121.223 -0.054 0.000 2.093 201 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 201 L C 2.122 178.966 176.870 -0.043 0.000 1.085 201 L CA 2.185 56.995 54.840 -0.049 0.000 0.755 201 L CB -0.621 41.393 42.059 -0.075 0.000 0.904 201 L HN 0.517 nan 8.230 nan 0.000 0.435 202 E N -0.835 119.334 120.200 -0.052 0.000 2.077 202 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 202 E C 2.079 178.663 176.600 -0.028 0.000 0.989 202 E CA 0.998 57.374 56.400 -0.041 0.000 0.800 202 E CB -0.486 29.187 29.700 -0.045 0.000 0.746 202 E HN 0.659 nan 8.360 nan 0.000 0.452 203 G N 1.279 110.063 108.800 -0.025 0.000 2.422 203 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 203 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 203 G C 1.536 176.431 174.900 -0.009 0.000 1.146 203 G CA 0.587 45.676 45.100 -0.018 0.000 0.769 203 G HN 0.159 nan 8.290 nan 0.000 0.547 204 L N 1.105 122.326 121.223 -0.004 0.000 2.046 204 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 204 L C 2.877 179.753 176.870 0.010 0.000 1.077 204 L CA 2.554 57.406 54.840 0.021 0.000 0.747 204 L CB -1.041 41.038 42.059 0.034 0.000 0.896 204 L HN 0.185 nan 8.230 nan 0.000 0.432 205 T N -0.272 114.277 114.554 -0.009 0.000 2.684 205 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 205 T C 2.021 176.712 174.700 -0.014 0.000 1.036 205 T CA 1.907 63.996 62.100 -0.018 0.000 1.148 205 T CB -0.223 68.630 68.868 -0.025 0.000 0.863 205 T HN 0.370 nan 8.240 nan 0.000 0.436 206 R N 0.508 121.001 120.500 -0.012 0.000 2.062 206 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 206 R C 3.001 179.298 176.300 -0.005 0.000 1.128 206 R CA 1.359 57.453 56.100 -0.011 0.000 0.960 206 R CB -0.544 29.749 30.300 -0.012 0.000 0.855 206 R HN 0.261 nan 8.270 nan 0.000 0.432 207 S N 0.424 116.127 115.700 0.004 0.000 2.368 207 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 207 S C 2.037 176.650 174.600 0.023 0.000 1.030 207 S CA 1.283 59.492 58.200 0.015 0.000 0.999 207 S CB -0.111 63.104 63.200 0.025 0.000 0.844 207 S HN 0.434 nan 8.310 nan 0.000 0.459 208 A N 1.297 124.131 122.820 0.025 0.000 1.898 208 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 208 A C 2.450 180.038 177.584 0.006 0.000 1.181 208 A CA 1.769 53.819 52.037 0.022 0.000 0.620 208 A CB -1.351 17.657 19.000 0.013 0.000 0.819 208 A HN 0.730 nan 8.150 nan 0.000 0.442 209 A N -0.396 122.421 122.820 -0.006 0.000 1.883 209 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 209 A C 2.167 179.743 177.584 -0.013 0.000 1.186 209 A CA 1.836 53.864 52.037 -0.016 0.000 0.624 209 A CB -0.660 18.325 19.000 -0.026 0.000 0.822 209 A HN 0.645 nan 8.150 nan 0.000 0.444 210 L N -0.387 120.830 121.223 -0.009 0.000 2.027 210 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 210 L C 2.341 179.211 176.870 0.001 0.000 1.074 210 L CA 2.587 57.422 54.840 -0.007 0.000 0.745 210 L CB -0.435 41.622 42.059 -0.004 0.000 0.898 210 L HN 0.582 nan 8.230 nan 0.000 0.433 211 E N -0.909 119.297 120.200 0.010 0.000 2.152 211 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 211 E C 1.909 178.519 176.600 0.016 0.000 0.983 211 E CA 0.730 57.140 56.400 0.016 0.000 0.818 211 E CB 0.011 29.729 29.700 0.029 0.000 0.758 211 E HN 0.549 nan 8.360 nan 0.000 0.467 212 L N -0.193 121.041 121.223 0.017 0.000 2.607 212 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 212 L C 2.211 179.094 176.870 0.021 0.000 1.123 212 L CA 0.155 55.009 54.840 0.023 0.000 0.890 212 L CB 0.064 42.144 42.059 0.035 0.000 1.103 212 L HN 0.114 nan 8.230 nan 0.000 0.468 213 A N 1.526 124.351 122.820 0.009 0.000 1.908 213 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 213 A C -0.014 177.579 177.584 0.015 0.000 1.181 213 A CA 1.595 53.634 52.037 0.004 0.000 0.627 213 A CB -1.607 17.384 19.000 -0.015 0.000 0.818 213 A HN 0.276 nan 8.150 nan 0.000 0.445 214 P HA -0.105 nan 4.420 nan 0.000 0.219 214 P C 0.957 178.273 177.300 0.026 0.000 1.146 214 P CA 0.834 63.944 63.100 0.017 0.000 0.808 214 P CB -0.083 31.622 31.700 0.009 0.000 0.779 215 L N -1.273 119.966 121.223 0.026 0.000 2.611 215 L HA 0.108 4.447 4.340 -0.000 0.000 0.229 215 L C 0.553 177.473 176.870 0.084 0.000 1.137 215 L CA 0.251 55.111 54.840 0.033 0.000 0.901 215 L CB -0.695 41.358 42.059 -0.010 0.000 1.098 215 L HN 0.007 nan 8.230 nan 0.000 0.456 216 Q N -0.117 119.734 119.800 0.086 0.000 2.480 216 Q HA -0.218 4.122 4.340 -0.000 0.000 0.265 216 Q C -0.061 176.043 176.000 0.173 0.000 1.072 216 Q CA 0.682 56.556 55.803 0.119 0.000 1.018 216 Q CB -1.636 27.187 28.738 0.142 0.000 1.433 216 Q HN 0.513 nan 8.270 nan 0.000 0.513 217 I N 1.639 122.292 120.570 0.138 0.000 2.337 217 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 217 I C 0.674 176.839 176.117 0.080 0.000 1.046 217 I CA -0.074 61.325 61.300 0.164 0.000 1.324 217 I CB 0.647 38.735 38.000 0.148 0.000 1.409 217 I HN -0.002 nan 8.210 nan 0.000 0.494 218 R N 5.266 125.808 120.500 0.070 0.000 2.357 218 R HA 0.582 4.922 4.340 -0.000 0.000 0.296 218 R C -0.991 175.295 176.300 -0.024 0.000 1.052 218 R CA -0.609 55.496 56.100 0.008 0.000 0.988 218 R CB 1.576 31.876 30.300 -0.000 0.000 1.025 218 R HN 0.355 nan 8.270 nan 0.000 0.469 219 V N 3.815 123.707 119.914 -0.037 0.000 2.443 219 V HA 0.354 4.474 4.120 -0.000 0.000 0.293 219 V C -0.404 175.664 176.094 -0.043 0.000 1.021 219 V CA -0.896 61.372 62.300 -0.054 0.000 0.848 219 V CB 1.410 33.203 31.823 -0.050 0.000 0.998 219 V HN 0.780 nan 8.190 nan 0.000 0.424 220 N N 2.173 120.846 118.700 -0.045 0.000 2.509 220 N HA 0.721 5.461 4.740 -0.000 0.000 0.280 220 N C -0.293 175.200 175.510 -0.029 0.000 1.306 220 N CA -0.367 52.665 53.050 -0.030 0.000 0.782 220 N CB 2.859 41.334 38.487 -0.020 0.000 1.493 220 N HN 0.788 nan 8.380 nan 0.000 0.498 221 G N -0.427 108.362 108.800 -0.018 0.000 2.448 221 G HA2 0.588 4.548 3.960 -0.000 0.000 0.324 221 G HA3 0.588 4.548 3.960 -0.000 0.000 0.324 221 G C -1.112 173.784 174.900 -0.005 0.000 1.203 221 G CA -0.322 44.767 45.100 -0.018 0.000 0.954 221 G HN 0.253 nan 8.290 nan 0.000 0.480 222 V N 0.662 120.573 119.914 -0.006 0.000 2.487 222 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 222 V C 0.475 176.568 176.094 -0.003 0.000 1.028 222 V CA -0.491 61.812 62.300 0.004 0.000 0.860 222 V CB 1.838 33.668 31.823 0.011 0.000 0.991 222 V HN 1.006 nan 8.190 nan 0.000 0.427 223 G N 5.748 114.548 108.800 -0.000 0.000 2.671 223 G HA2 0.646 4.605 3.960 -0.000 0.000 0.318 223 G HA3 0.646 4.605 3.960 -0.000 0.000 0.318 223 G C -2.980 171.921 174.900 0.003 0.000 1.250 223 G CA -1.469 43.629 45.100 -0.004 0.000 1.028 223 G HN 0.485 nan 8.290 nan 0.000 0.501 224 P HA 0.191 nan 4.420 nan 0.000 0.272 224 P C 0.930 178.237 177.300 0.012 0.000 1.230 224 P CA 0.033 63.135 63.100 0.003 0.000 0.788 224 P CB 1.721 33.413 31.700 -0.013 0.000 0.949 225 G N 0.975 109.794 108.800 0.032 0.000 2.728 225 G HA2 0.253 4.213 3.960 -0.000 0.000 0.223 225 G HA3 0.253 4.213 3.960 -0.000 0.000 0.223 225 G C -0.473 174.455 174.900 0.047 0.000 1.379 225 G CA -0.037 45.116 45.100 0.089 0.000 0.870 225 G HN 0.368 nan 8.290 nan 0.000 0.591 226 L N 1.621 122.841 121.223 -0.005 0.000 2.349 226 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 226 L C -1.040 175.800 176.870 -0.050 0.000 0.996 226 L CA -0.392 54.408 54.840 -0.067 0.000 0.825 226 L CB 2.333 44.293 42.059 -0.166 0.000 1.243 226 L HN 0.094 nan 8.230 nan 0.000 0.412 227 S N 1.017 116.695 115.700 -0.037 0.000 2.547 227 S HA 0.364 4.833 4.470 -0.000 0.000 0.281 227 S C 0.040 174.648 174.600 0.014 0.000 1.118 227 S CA -0.718 57.477 58.200 -0.010 0.000 0.947 227 S CB 2.282 65.477 63.200 -0.009 0.000 1.053 227 S HN 0.672 nan 8.310 nan 0.000 0.482 228 V N 0.015 119.954 119.914 0.042 0.000 5.637 228 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 228 V C -0.194 175.967 176.094 0.112 0.000 0.678 228 V CA 0.138 62.484 62.300 0.075 0.000 0.578 228 V CB -2.225 29.629 31.823 0.052 0.000 0.235 228 V HN 0.661 nan 8.190 nan 0.000 0.609 229 L N 2.223 123.546 121.223 0.167 0.000 2.455 229 L HA 0.534 4.873 4.340 -0.000 0.000 0.272 229 L C 0.511 177.606 176.870 0.375 0.000 1.174 229 L CA 1.038 56.035 54.840 0.260 0.000 0.869 229 L CB 1.469 43.686 42.059 0.262 0.000 1.130 229 L HN 0.747 nan 8.230 nan 0.000 0.474 230 V N 4.932 125.002 119.914 0.259 0.000 2.509 230 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 230 V C -0.512 175.641 176.094 0.097 0.000 1.047 230 V CA -0.741 61.642 62.300 0.137 0.000 0.952 230 V CB 1.537 33.409 31.823 0.080 0.000 0.988 230 V HN 0.893 nan 8.190 nan 0.000 0.469 231 D N 5.265 125.547 120.400 -0.197 0.000 2.500 231 D HA 0.184 4.824 4.640 -0.000 0.000 0.219 231 D C -0.305 175.916 176.300 -0.132 0.000 1.137 231 D CA -0.455 53.345 54.000 -0.333 0.000 0.946 231 D CB 0.727 40.951 40.800 -0.960 0.000 1.022 231 D HN 0.758 nan 8.370 nan 0.000 0.518 232 D N 2.581 122.983 120.400 0.003 0.000 3.008 232 D HA 0.165 4.805 4.640 -0.000 0.000 0.312 232 D C 0.405 176.732 176.300 0.044 0.000 1.361 232 D CA -0.427 53.581 54.000 0.015 0.000 0.858 232 D CB 0.109 40.931 40.800 0.038 0.000 1.098 232 D HN 0.502 nan 8.370 nan 0.000 0.482 233 M N -2.846 116.776 119.600 0.036 0.000 2.732 233 M HA 0.458 4.938 4.480 -0.000 0.000 0.272 233 M C -3.256 173.065 176.300 0.035 0.000 1.203 233 M CA -1.709 53.625 55.300 0.056 0.000 0.841 233 M CB 1.490 34.154 32.600 0.106 0.000 1.685 233 M HN -0.424 nan 8.290 nan 0.000 0.492 234 P HA 0.113 nan 4.420 nan 0.000 0.261 234 P C -2.033 175.295 177.300 0.046 0.000 1.173 234 P CA -0.428 62.685 63.100 0.022 0.000 0.760 234 P CB -0.229 31.482 31.700 0.019 0.000 0.783 235 P HA -0.288 nan 4.420 nan 0.000 0.216 235 P C 1.145 178.533 177.300 0.146 0.000 1.154 235 P CA 2.094 65.250 63.100 0.094 0.000 0.865 235 P CB -0.283 31.443 31.700 0.043 0.000 0.789 236 A N -0.536 122.325 122.820 0.069 0.000 1.933 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 236 A C 2.470 180.047 177.584 -0.012 0.000 1.175 236 A CA 1.745 53.804 52.037 0.036 0.000 0.628 236 A CB -1.558 17.453 19.000 0.017 0.000 0.814 236 A HN 0.097 nan 8.150 nan 0.000 0.444 237 V N -2.211 117.683 119.914 -0.032 0.000 2.453 237 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 237 V C 2.123 178.023 176.094 -0.324 0.000 1.048 237 V CA 1.723 63.916 62.300 -0.179 0.000 1.049 237 V CB -0.820 30.931 31.823 -0.120 0.000 0.672 237 V HN 0.875 nan 8.190 nan 0.000 0.457 238 W N 1.189 122.341 121.300 -0.247 0.000 2.354 238 W HA -0.137 4.523 4.660 -0.000 0.000 0.315 238 W C 2.443 178.885 176.519 -0.129 0.000 1.206 238 W CA 1.754 58.998 57.345 -0.168 0.000 1.290 238 W CB -0.149 29.272 29.460 -0.066 0.000 1.152 238 W HN 0.108 nan 8.180 nan 0.000 0.489 239 E N 0.004 120.201 120.200 -0.006 0.000 2.160 239 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 239 E C 2.290 178.757 176.600 -0.222 0.000 0.991 239 E CA 1.606 57.891 56.400 -0.192 0.000 0.810 239 E CB -1.129 28.591 29.700 0.033 0.000 0.742 239 E HN 0.494 nan 8.360 nan 0.000 0.466 240 G N 0.167 108.858 108.800 -0.182 0.000 2.418 240 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 240 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 240 G C 1.344 176.186 174.900 -0.097 0.000 1.158 240 G CA 1.122 46.138 45.100 -0.139 0.000 0.771 240 G HN 0.409 nan 8.290 nan 0.000 0.545 241 H N 0.756 119.727 119.070 -0.164 0.000 2.326 241 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 241 H C 2.877 178.009 175.328 -0.325 0.000 1.081 241 H CA 1.255 57.185 56.048 -0.197 0.000 1.334 241 H CB 0.066 29.730 29.762 -0.164 0.000 1.385 241 H HN 0.396 nan 8.280 nan 0.000 0.504 242 R N 0.986 121.292 120.500 -0.324 0.000 2.148 242 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 242 R C 2.265 178.385 176.300 -0.299 0.000 1.103 242 R CA 1.356 57.216 56.100 -0.401 0.000 0.983 242 R CB -0.419 29.526 30.300 -0.592 0.000 0.874 242 R HN 0.228 nan 8.270 nan 0.000 0.451 243 S N 0.720 116.281 115.700 -0.232 0.000 2.507 243 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 243 S C 1.414 175.943 174.600 -0.118 0.000 0.988 243 S CA 0.417 58.529 58.200 -0.147 0.000 0.944 243 S CB 0.018 63.156 63.200 -0.104 0.000 0.762 243 S HN 0.200 nan 8.310 nan 0.000 0.526 244 K N 1.272 121.582 120.400 -0.148 0.000 2.366 244 K HA 0.228 4.548 4.320 -0.000 0.000 0.198 244 K C 0.242 176.772 176.600 -0.117 0.000 1.044 244 K CA 0.106 56.342 56.287 -0.085 0.000 0.973 244 K CB -0.445 32.053 32.500 -0.004 0.000 0.767 244 K HN 0.344 nan 8.250 nan 0.000 0.475 245 V N 4.205 123.955 119.914 -0.273 0.000 2.425 245 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 245 V C -1.480 174.560 176.094 -0.090 0.000 1.017 245 V CA -0.759 61.418 62.300 -0.205 0.000 1.062 245 V CB 0.685 32.357 31.823 -0.252 0.000 0.997 245 V HN 0.026 nan 8.190 nan 0.000 0.476 246 P HA -0.122 nan 4.420 nan 0.000 0.216 246 P C 0.412 177.640 177.300 -0.121 0.000 1.153 246 P CA 0.733 63.800 63.100 -0.054 0.000 0.858 246 P CB 0.184 31.863 31.700 -0.034 0.000 0.789 247 L N -0.460 120.643 121.223 -0.200 0.000 2.278 247 L HA 0.176 4.516 4.340 -0.000 0.000 0.287 247 L C -0.091 176.536 176.870 -0.405 0.000 1.072 247 L CA -0.236 54.339 54.840 -0.441 0.000 0.819 247 L CB -0.990 40.698 42.059 -0.619 0.000 1.176 247 L HN 0.132 nan 8.230 nan 0.000 0.435 248 Y N 2.075 122.353 120.300 -0.038 0.000 4.779 248 Y HA -0.354 4.196 4.550 -0.000 0.000 0.284 248 Y C 1.125 176.988 175.900 -0.063 0.000 0.973 248 Y CA 0.653 58.727 58.100 -0.044 0.000 1.792 248 Y CB -2.296 36.139 38.460 -0.042 0.000 1.120 248 Y HN 0.718 nan 8.280 nan 0.000 0.450 249 Q N -0.414 119.401 119.800 0.024 0.000 2.453 249 Q HA -0.216 4.124 4.340 -0.000 0.000 0.294 249 Q C 0.200 176.153 176.000 -0.079 0.000 1.295 249 Q CA 1.755 57.530 55.803 -0.047 0.000 0.853 249 Q CB -1.208 27.507 28.738 -0.038 0.000 1.193 249 Q HN 0.835 nan 8.270 nan 0.000 0.461 250 R N -1.315 119.145 120.500 -0.068 0.000 2.692 250 R HA 0.596 4.936 4.340 -0.000 0.000 0.269 250 R C -1.329 174.905 176.300 -0.110 0.000 1.030 250 R CA -0.936 55.094 56.100 -0.115 0.000 0.882 250 R CB 1.047 31.320 30.300 -0.046 0.000 1.250 250 R HN 0.006 nan 8.270 nan 0.000 0.465 251 D N 1.239 121.549 120.400 -0.151 0.000 2.361 251 D HA 0.044 4.684 4.640 -0.000 0.000 0.239 251 D C -0.088 176.202 176.300 -0.017 0.000 1.200 251 D CA -0.256 53.687 54.000 -0.096 0.000 0.915 251 D CB 0.952 41.700 40.800 -0.086 0.000 1.170 251 D HN 0.616 nan 8.370 nan 0.000 0.444 252 S N -0.119 115.582 115.700 0.001 0.000 2.614 252 S HA 0.352 4.822 4.470 -0.000 0.000 0.265 252 S C 0.370 174.985 174.600 0.025 0.000 1.303 252 S CA -0.624 57.593 58.200 0.028 0.000 1.000 252 S CB 0.723 63.942 63.200 0.032 0.000 0.935 252 S HN 0.683 nan 8.310 nan 0.000 0.551 253 S N 1.091 116.805 115.700 0.023 0.000 2.645 253 S HA 0.595 5.065 4.470 -0.000 0.000 0.266 253 S C 1.394 176.007 174.600 0.022 0.000 1.258 253 S CA -0.442 57.771 58.200 0.022 0.000 0.990 253 S CB 0.554 63.761 63.200 0.011 0.000 0.967 253 S HN 1.326 nan 8.310 nan 0.000 0.556 254 A N 1.542 124.375 122.820 0.022 0.000 1.908 254 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 254 A C 2.405 180.002 177.584 0.020 0.000 1.181 254 A CA 1.890 53.939 52.037 0.021 0.000 0.627 254 A CB -1.738 17.275 19.000 0.021 0.000 0.818 254 A HN 1.390 nan 8.150 nan 0.000 0.445 255 A N -0.301 122.530 122.820 0.019 0.000 1.933 255 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 255 A C 1.852 179.449 177.584 0.023 0.000 1.175 255 A CA 1.653 53.702 52.037 0.020 0.000 0.628 255 A CB -0.534 18.476 19.000 0.017 0.000 0.814 255 A HN 0.647 nan 8.150 nan 0.000 0.444 256 E N -0.599 119.614 120.200 0.022 0.000 2.265 256 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 256 E C 1.777 178.396 176.600 0.031 0.000 0.996 256 E CA 1.128 57.544 56.400 0.028 0.000 0.832 256 E CB -0.095 29.626 29.700 0.036 0.000 0.756 256 E HN 0.473 nan 8.360 nan 0.000 0.491 257 V N 0.432 120.362 119.914 0.027 0.000 2.436 257 V HA -0.177 3.943 4.120 -0.000 0.000 0.240 257 V C 2.402 178.514 176.094 0.029 0.000 1.040 257 V CA 1.565 63.881 62.300 0.026 0.000 1.052 257 V CB -0.168 31.666 31.823 0.018 0.000 0.707 257 V HN 0.336 nan 8.190 nan 0.000 0.469 258 S N 0.153 115.869 115.700 0.027 0.000 2.382 258 S HA -0.263 4.207 4.470 -0.000 0.000 0.228 258 S C 1.623 176.246 174.600 0.040 0.000 1.027 258 S CA 1.715 59.931 58.200 0.027 0.000 0.991 258 S CB -0.616 62.598 63.200 0.023 0.000 0.823 258 S HN 0.552 nan 8.310 nan 0.000 0.469 259 D N 1.442 121.869 120.400 0.045 0.000 2.182 259 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 259 D C 2.042 178.399 176.300 0.095 0.000 0.986 259 D CA 1.094 55.131 54.000 0.062 0.000 0.847 259 D CB -0.415 40.413 40.800 0.046 0.000 0.942 259 D HN 0.407 nan 8.370 nan 0.000 0.467 260 V N 0.407 120.371 119.914 0.083 0.000 2.379 260 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 260 V C 2.673 178.850 176.094 0.137 0.000 1.044 260 V CA 0.793 63.164 62.300 0.119 0.000 1.036 260 V CB -0.441 31.428 31.823 0.076 0.000 0.664 260 V HN 0.045 nan 8.190 nan 0.000 0.453 261 V N 0.034 119.992 119.914 0.073 0.000 2.287 261 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 261 V C 2.319 178.430 176.094 0.028 0.000 1.053 261 V CA 2.159 64.481 62.300 0.035 0.000 1.027 261 V CB -0.618 31.208 31.823 0.004 0.000 0.646 261 V HN 0.400 nan 8.190 nan 0.000 0.447 262 I N -0.659 119.938 120.570 0.046 0.000 2.226 262 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 262 I C 2.166 178.334 176.117 0.084 0.000 1.100 262 I CA 1.641 62.967 61.300 0.043 0.000 1.374 262 I CB -0.680 37.357 38.000 0.062 0.000 1.057 262 I HN 0.350 nan 8.210 nan 0.000 0.413 263 F N 0.846 120.805 119.950 0.014 0.000 2.102 263 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 263 F C 2.201 178.015 175.800 0.024 0.000 1.105 263 F CA 1.678 59.692 58.000 0.023 0.000 1.239 263 F CB -0.478 38.535 39.000 0.021 0.000 0.991 263 F HN -0.059 nan 8.300 nan 0.000 0.474 264 L N -0.635 120.523 121.223 -0.109 0.000 2.187 264 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 264 L C 2.423 179.173 176.870 -0.200 0.000 1.100 264 L CA 1.084 55.804 54.840 -0.199 0.000 0.765 264 L CB -0.915 41.136 42.059 -0.013 0.000 0.904 264 L HN 0.309 nan 8.230 nan 0.000 0.437 265 C N -0.798 118.423 119.300 -0.131 0.000 2.481 265 C HA 0.007 4.467 4.460 -0.000 0.000 0.275 265 C C 1.926 176.881 174.990 -0.059 0.000 1.419 265 C CA -0.038 58.931 59.018 -0.081 0.000 1.773 265 C CB -0.906 26.780 27.740 -0.089 0.000 1.862 265 C HN 0.580 nan 8.230 nan 0.000 0.530 266 S N 1.307 116.924 115.700 -0.137 0.000 2.593 266 S HA 0.133 4.602 4.470 -0.000 0.000 0.269 266 S C 1.208 175.721 174.600 -0.144 0.000 1.334 266 S CA 0.385 58.521 58.200 -0.106 0.000 1.015 266 S CB 0.865 64.001 63.200 -0.107 0.000 0.912 266 S HN 0.586 nan 8.310 nan 0.000 0.541 267 S N 1.633 117.288 115.700 -0.075 0.000 2.447 267 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 267 S C 1.437 175.998 174.600 -0.065 0.000 1.006 267 S CA 0.703 58.868 58.200 -0.058 0.000 0.957 267 S CB -0.532 62.648 63.200 -0.033 0.000 0.773 267 S HN 0.792 nan 8.310 nan 0.000 0.507 268 K N 1.257 121.604 120.400 -0.088 0.000 2.283 268 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 268 K C 1.650 178.186 176.600 -0.108 0.000 1.048 268 K CA 0.969 57.232 56.287 -0.040 0.000 0.948 268 K CB -0.263 32.283 32.500 0.077 0.000 0.742 268 K HN 0.522 nan 8.250 nan 0.000 0.458 269 A N 1.553 124.169 122.820 -0.339 0.000 2.462 269 A HA 0.003 4.323 4.320 -0.000 0.000 0.261 269 A C 1.363 178.884 177.584 -0.106 0.000 1.323 269 A CA -0.104 51.734 52.037 -0.331 0.000 0.913 269 A CB -0.320 18.241 19.000 -0.732 0.000 1.028 269 A HN 0.296 nan 8.150 nan 0.000 0.511 270 K N -1.878 118.504 120.400 -0.031 0.000 2.504 270 K HA -0.066 4.254 4.320 -0.000 0.000 0.195 270 K C 0.981 177.640 176.600 0.098 0.000 1.036 270 K CA 1.055 57.356 56.287 0.024 0.000 0.984 270 K CB -0.329 32.191 32.500 0.034 0.000 0.788 270 K HN 0.376 nan 8.250 nan 0.000 0.488 271 Y N 1.352 121.646 120.300 -0.011 0.000 2.458 271 Y HA 0.359 4.909 4.550 -0.000 0.000 0.256 271 Y C -0.085 175.822 175.900 0.011 0.000 1.159 271 Y CA -0.969 57.135 58.100 0.007 0.000 1.261 271 Y CB 0.533 39.003 38.460 0.016 0.000 1.119 271 Y HN -0.088 nan 8.280 nan 0.000 0.524 272 I N 0.906 121.495 120.570 0.032 0.000 2.312 272 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 272 I C 0.176 176.261 176.117 -0.054 0.000 1.031 272 I CA 0.070 61.368 61.300 -0.003 0.000 1.293 272 I CB 1.091 39.114 38.000 0.039 0.000 1.403 272 I HN -0.079 nan 8.210 nan 0.000 0.484 273 T N 3.538 118.044 114.554 -0.080 0.000 2.894 273 T HA 0.545 4.895 4.350 -0.000 0.000 0.309 273 T C 0.419 175.087 174.700 -0.053 0.000 1.208 273 T CA 0.259 62.319 62.100 -0.067 0.000 1.016 273 T CB 1.532 70.351 68.868 -0.082 0.000 1.192 273 T HN 0.928 nan 8.240 nan 0.000 0.491 274 G N 2.116 110.893 108.800 -0.038 0.000 2.153 274 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 274 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 274 G C 0.223 175.111 174.900 -0.020 0.000 0.994 274 G CA 0.980 46.062 45.100 -0.029 0.000 0.698 274 G HN 1.426 nan 8.290 nan 0.000 0.521 275 T N -2.817 111.728 114.554 -0.014 0.000 2.912 275 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 275 T C 0.088 174.787 174.700 -0.001 0.000 1.030 275 T CA -0.239 61.859 62.100 -0.003 0.000 1.020 275 T CB 2.393 71.267 68.868 0.010 0.000 1.056 275 T HN 1.283 nan 8.240 nan 0.000 0.480 276 C N 3.654 122.954 119.300 0.000 0.000 2.298 276 C HA 0.748 5.208 4.460 -0.000 0.000 0.323 276 C C -0.399 174.596 174.990 0.009 0.000 1.284 276 C CA -0.389 58.629 59.018 -0.001 0.000 1.577 276 C CB -0.554 27.180 27.740 -0.011 0.000 2.249 276 C HN 0.822 nan 8.230 nan 0.000 0.497 277 V N 7.644 127.568 119.914 0.017 0.000 2.333 277 V HA 0.306 4.426 4.120 -0.000 0.000 0.274 277 V C 0.281 176.385 176.094 0.016 0.000 1.028 277 V CA -0.280 62.034 62.300 0.024 0.000 0.851 277 V CB 0.905 32.756 31.823 0.047 0.000 1.000 277 V HN 0.847 nan 8.190 nan 0.000 0.456 278 K N 3.462 123.868 120.400 0.009 0.000 2.368 278 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 278 K C -0.530 176.077 176.600 0.012 0.000 1.035 278 K CA -0.165 56.126 56.287 0.007 0.000 0.973 278 K CB 1.172 33.672 32.500 0.001 0.000 0.957 278 K HN 0.485 nan 8.250 nan 0.000 0.474 279 V N 4.440 124.363 119.914 0.015 0.000 2.260 279 V HA 0.063 4.183 4.120 -0.000 0.000 0.263 279 V C -0.262 175.846 176.094 0.023 0.000 1.036 279 V CA -0.433 61.878 62.300 0.019 0.000 0.874 279 V CB 0.382 32.218 31.823 0.023 0.000 1.116 279 V HN 0.908 nan 8.190 nan 0.000 0.454 280 D N 1.513 121.928 120.400 0.025 0.000 2.539 280 D HA 0.138 4.778 4.640 -0.000 0.000 0.232 280 D C 1.322 177.645 176.300 0.038 0.000 1.256 280 D CA 0.390 54.417 54.000 0.046 0.000 0.810 280 D CB 0.623 41.465 40.800 0.070 0.000 1.090 280 D HN 0.594 nan 8.370 nan 0.000 0.519 281 G N 0.719 109.517 108.800 -0.003 0.000 2.258 281 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.274 281 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.274 281 G C 1.262 176.130 174.900 -0.052 0.000 1.021 281 G CA 0.792 45.852 45.100 -0.065 0.000 0.798 281 G HN 1.446 nan 8.290 nan 0.000 0.507 282 G N -1.992 106.804 108.800 -0.008 0.000 2.143 282 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 282 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 282 G C 0.898 175.842 174.900 0.074 0.000 0.981 282 G CA 1.152 46.255 45.100 0.005 0.000 0.665 282 G HN 1.411 nan 8.290 nan 0.000 0.528 283 Y N 2.488 122.753 120.300 -0.058 0.000 2.224 283 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 283 Y C 2.780 178.654 175.900 -0.043 0.000 1.146 283 Y CA 2.140 60.209 58.100 -0.051 0.000 1.182 283 Y CB -0.484 37.945 38.460 -0.053 0.000 0.983 283 Y HN 0.630 nan 8.280 nan 0.000 0.524 284 S N -0.753 114.901 115.700 -0.077 0.000 2.555 284 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 284 S C 1.683 176.217 174.600 -0.110 0.000 0.978 284 S CA 0.966 59.073 58.200 -0.155 0.000 0.934 284 S CB -0.875 62.270 63.200 -0.091 0.000 0.766 284 S HN 0.485 nan 8.310 nan 0.000 0.533 285 L N 2.062 123.248 121.223 -0.062 0.000 2.554 285 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 285 L C 1.504 178.345 176.870 -0.047 0.000 1.137 285 L CA 0.377 55.190 54.840 -0.046 0.000 0.863 285 L CB -1.001 41.043 42.059 -0.025 0.000 0.985 285 L HN 0.431 nan 8.230 nan 0.000 0.451 286 T N -0.332 114.183 114.554 -0.065 0.000 2.849 286 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 286 T C 0.066 174.723 174.700 -0.073 0.000 1.004 286 T CA -0.726 61.347 62.100 -0.044 0.000 1.021 286 T CB 1.464 70.337 68.868 0.009 0.000 1.013 286 T HN 0.358 nan 8.240 nan 0.000 0.527 287 R N -0.038 120.438 120.500 -0.040 0.000 2.774 287 R HA 0.777 5.117 4.340 -0.000 0.000 0.272 287 R C -0.416 175.874 176.300 -0.018 0.000 1.000 287 R CA -1.249 54.827 56.100 -0.039 0.000 0.906 287 R CB 1.224 31.507 30.300 -0.028 0.000 1.227 287 R HN 0.786 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.810 122.820 -0.016 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.037 52.037 0.000 0.000 0.836 288 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486