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 3eue_1_A DATA FIRST_RESID 16 DATA SEQUENCE DCPVRLLNPN IAKMKEDILY HFNLTTSRHN FPALFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIRCVGAE LGLDCPGRDY PNICAGTDRY AMYKVGPVLS VSHGMGIPSI DATA SEQUENCE SIMLHELIKL LYYARCSNVT IIRIGTSGGI GLEPGTVVIT EQAVDTCFKA DATA SEQUENCE EFEQIVLGKR VIRKTDLNKK LVQELLLCSA ELSEFTTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQAY LEAAYAAGVR NIEMESSVFA AMCSACGLQA DATA SEQUENCE AVVCVTLLNR LEGDQISSPR NVLSEYQQRP QRLVSYFIKK KLSKA 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.297 176.300 -0.006 0.000 2.045 16 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 16 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 17 C N 4.169 123.463 119.300 -0.010 0.000 2.184 17 C HA 0.679 5.139 4.460 0.001 0.000 0.328 17 C C -2.221 172.764 174.990 -0.009 0.000 1.081 17 C CA -1.590 57.422 59.018 -0.010 0.000 1.533 17 C CB -0.298 27.433 27.740 -0.016 0.000 1.905 17 C HN 0.200 nan 8.230 nan 0.000 0.439 18 P HA 0.140 nan 4.420 nan 0.000 0.271 18 P C -0.013 177.302 177.300 0.025 0.000 1.218 18 P CA 0.276 63.384 63.100 0.013 0.000 0.780 18 P CB 0.813 32.529 31.700 0.026 0.000 0.901 19 V N 3.825 123.760 119.914 0.035 0.000 2.673 19 V HA 0.028 4.148 4.120 0.001 0.000 0.303 19 V C 1.278 177.453 176.094 0.134 0.000 1.046 19 V CA 0.422 62.752 62.300 0.049 0.000 1.126 19 V CB -0.508 31.343 31.823 0.048 0.000 0.934 19 V HN 0.672 nan 8.190 nan 0.000 0.487 20 R N 4.904 125.432 120.500 0.047 0.000 2.686 20 R HA 0.745 5.085 4.340 0.001 0.000 0.286 20 R C -1.459 174.732 176.300 -0.182 0.000 0.969 20 R CA -0.978 55.123 56.100 0.001 0.000 0.898 20 R CB 1.473 31.765 30.300 -0.014 0.000 1.183 20 R HN 0.498 nan 8.270 nan 0.000 0.456 21 L N 3.302 124.272 121.223 -0.422 0.000 2.357 21 L HA 0.371 4.711 4.340 0.001 0.000 0.273 21 L C 0.058 176.787 176.870 -0.236 0.000 1.080 21 L CA -0.938 53.659 54.840 -0.405 0.000 0.803 21 L CB 1.301 42.978 42.059 -0.636 0.000 1.174 21 L HN 0.585 nan 8.230 nan 0.000 0.443 22 L N 3.460 124.588 121.223 -0.158 0.000 2.843 22 L HA 0.353 4.693 4.340 0.001 0.000 0.234 22 L C -0.365 176.459 176.870 -0.077 0.000 1.264 22 L CA -0.076 54.704 54.840 -0.099 0.000 1.052 22 L CB -0.193 41.825 42.059 -0.069 0.000 1.372 22 L HN 0.535 nan 8.230 nan 0.000 0.466 23 N N 1.260 119.903 118.700 -0.096 0.000 2.629 23 N HA 0.277 5.017 4.740 0.001 0.000 0.277 23 N C -2.208 173.268 175.510 -0.056 0.000 1.188 23 N CA -1.150 51.861 53.050 -0.064 0.000 0.835 23 N CB 2.065 40.516 38.487 -0.060 0.000 1.420 23 N HN -0.121 nan 8.380 nan 0.000 0.542 24 P HA 0.062 nan 4.420 nan 0.000 0.223 24 P C 0.759 178.058 177.300 -0.002 0.000 1.151 24 P CA 0.630 63.721 63.100 -0.015 0.000 0.787 24 P CB 0.431 32.126 31.700 -0.008 0.000 0.788 25 N N -0.374 118.325 118.700 -0.001 0.000 2.381 25 N HA -0.081 4.659 4.740 0.001 0.000 0.182 25 N C 1.537 177.060 175.510 0.022 0.000 1.025 25 N CA 0.851 53.907 53.050 0.010 0.000 0.888 25 N CB -0.314 38.178 38.487 0.009 0.000 0.965 25 N HN 0.142 nan 8.380 nan 0.000 0.438 26 I N 1.764 122.347 120.570 0.021 0.000 2.142 26 I HA -0.163 4.008 4.170 0.001 0.000 0.240 26 I C 2.448 178.606 176.117 0.069 0.000 1.078 26 I CA 0.630 61.963 61.300 0.055 0.000 1.343 26 I CB -1.562 36.472 38.000 0.057 0.000 1.046 26 I HN 0.010 nan 8.210 nan 0.000 0.405 27 A N 0.397 123.254 122.820 0.062 0.000 2.093 27 A HA -0.207 4.113 4.320 0.001 0.000 0.222 27 A C 1.763 179.372 177.584 0.042 0.000 1.162 27 A CA 1.559 53.635 52.037 0.065 0.000 0.655 27 A CB -0.425 18.610 19.000 0.058 0.000 0.805 27 A HN 0.264 nan 8.150 nan 0.000 0.461 28 K N -0.798 119.622 120.400 0.033 0.000 2.446 28 K HA 0.371 4.691 4.320 0.001 0.000 0.203 28 K C -0.106 176.508 176.600 0.023 0.000 1.027 28 K CA 0.142 56.443 56.287 0.024 0.000 1.166 28 K CB -0.103 32.409 32.500 0.020 0.000 0.869 28 K HN 0.560 nan 8.250 nan 0.000 0.504 29 M N 0.175 119.789 119.600 0.024 0.000 2.472 29 M HA 0.230 4.710 4.480 0.001 0.000 0.331 29 M C 1.129 177.433 176.300 0.006 0.000 1.170 29 M CA -0.384 54.928 55.300 0.019 0.000 1.009 29 M CB 1.825 34.441 32.600 0.026 0.000 1.672 29 M HN -0.142 nan 8.290 nan 0.000 0.453 30 K N 1.185 121.589 120.400 0.007 0.000 1.973 30 K HA -0.111 4.209 4.320 0.001 0.000 0.210 30 K C 0.238 176.830 176.600 -0.013 0.000 1.045 30 K CA 1.366 57.654 56.287 0.000 0.000 0.937 30 K CB 0.020 32.525 32.500 0.008 0.000 0.721 30 K HN 0.723 nan 8.250 nan 0.000 0.438 31 E N 0.609 120.803 120.200 -0.010 0.000 2.416 31 E HA 0.306 4.656 4.350 0.001 0.000 0.273 31 E C -1.659 174.926 176.600 -0.026 0.000 0.935 31 E CA -0.996 55.388 56.400 -0.026 0.000 0.784 31 E CB 1.982 31.681 29.700 -0.003 0.000 1.301 31 E HN -0.150 nan 8.360 nan 0.000 0.454 32 D N 1.274 121.640 120.400 -0.057 0.000 2.505 32 D HA 0.400 5.040 4.640 0.001 0.000 0.249 32 D C -1.204 175.077 176.300 -0.031 0.000 1.082 32 D CA -0.540 53.442 54.000 -0.029 0.000 0.839 32 D CB 1.339 42.154 40.800 0.024 0.000 1.317 32 D HN 0.508 nan 8.370 nan 0.000 0.497 33 I N 3.809 124.285 120.570 -0.157 0.000 2.354 33 I HA 0.247 4.417 4.170 0.001 0.000 0.292 33 I C -0.079 175.726 176.117 -0.520 0.000 0.989 33 I CA -0.817 60.324 61.300 -0.266 0.000 1.188 33 I CB 1.476 39.297 38.000 -0.300 0.000 1.342 33 I HN 0.241 nan 8.210 nan 0.000 0.457 34 L N 7.274 128.395 121.223 -0.170 0.000 2.356 34 L HA 0.182 4.523 4.340 0.001 0.000 0.282 34 L C 0.439 177.209 176.870 -0.166 0.000 1.132 34 L CA -0.360 54.387 54.840 -0.154 0.000 0.923 34 L CB -0.277 41.869 42.059 0.145 0.000 1.278 34 L HN 0.631 nan 8.230 nan 0.000 0.436 35 Y N 0.280 120.580 120.300 -0.000 0.000 2.207 35 Y HA -0.230 4.320 4.550 0.001 0.000 0.287 35 Y C 2.023 177.815 175.900 -0.179 0.000 1.156 35 Y CA 1.462 59.490 58.100 -0.120 0.000 1.182 35 Y CB -0.521 37.767 38.460 -0.288 0.000 0.979 35 Y HN 0.586 nan 8.280 nan 0.000 0.521 36 H N -2.799 116.330 119.070 0.097 0.000 2.539 36 H HA 0.104 4.661 4.556 0.001 0.000 0.269 36 H C 0.578 176.044 175.328 0.231 0.000 0.980 36 H CA 0.391 56.524 56.048 0.142 0.000 1.152 36 H CB -0.032 29.864 29.762 0.223 0.000 1.407 36 H HN 0.201 nan 8.280 nan 0.000 0.564 37 F N -0.535 119.561 119.950 0.243 0.000 2.746 37 F HA 0.190 4.717 4.527 0.001 0.000 0.313 37 F C 0.448 176.307 175.800 0.097 0.000 1.095 37 F CA -0.569 57.521 58.000 0.149 0.000 1.224 37 F CB 0.020 39.072 39.000 0.088 0.000 1.060 37 F HN -0.095 nan 8.300 nan 0.000 0.584 38 N N 1.400 120.262 118.700 0.270 0.000 2.727 38 N HA -0.205 4.536 4.740 0.001 0.000 0.249 38 N C -0.830 174.799 175.510 0.199 0.000 1.048 38 N CA 0.570 53.739 53.050 0.197 0.000 0.714 38 N CB -1.596 36.990 38.487 0.165 0.000 0.959 38 N HN 0.245 nan 8.380 nan 0.000 0.544 39 L N -0.905 120.455 121.223 0.229 0.000 2.342 39 L HA 0.721 5.062 4.340 0.001 0.000 0.271 39 L C 0.636 177.762 176.870 0.426 0.000 1.008 39 L CA -0.517 54.435 54.840 0.186 0.000 0.818 39 L CB 2.330 44.481 42.059 0.154 0.000 1.296 39 L HN 0.088 nan 8.230 nan 0.000 0.427 40 T N -1.550 113.408 114.554 0.672 0.000 2.916 40 T HA 0.204 4.554 4.350 0.001 0.000 0.305 40 T C 0.845 175.867 174.700 0.538 0.000 1.119 40 T CA 0.064 62.441 62.100 0.462 0.000 1.008 40 T CB 1.539 70.537 68.868 0.217 0.000 1.129 40 T HN 0.796 nan 8.240 nan 0.000 0.480 41 T N 0.633 115.408 114.554 0.368 0.000 2.929 41 T HA -0.096 4.254 4.350 0.001 0.000 0.271 41 T C 2.005 176.777 174.700 0.121 0.000 1.085 41 T CA 1.759 64.009 62.100 0.251 0.000 1.125 41 T CB -0.528 68.266 68.868 -0.123 0.000 0.874 41 T HN 0.649 nan 8.240 nan 0.000 0.494 42 S N 0.878 116.617 115.700 0.065 0.000 2.461 42 S HA 0.127 4.597 4.470 0.001 0.000 0.228 42 S C 2.038 176.607 174.600 -0.051 0.000 1.005 42 S CA 0.401 58.604 58.200 0.004 0.000 0.942 42 S CB -0.213 62.986 63.200 -0.002 0.000 0.776 42 S HN 0.531 nan 8.310 nan 0.000 0.514 43 R N 0.674 121.100 120.500 -0.124 0.000 2.250 43 R HA 0.311 4.651 4.340 0.001 0.000 0.194 43 R C -0.503 175.510 176.300 -0.478 0.000 0.927 43 R CA 0.284 56.174 56.100 -0.351 0.000 1.052 43 R CB 0.091 30.086 30.300 -0.508 0.000 1.055 43 R HN 0.523 nan 8.270 nan 0.000 0.537 44 H N -0.142 118.901 119.070 -0.044 0.000 2.481 44 H HA 0.316 4.873 4.556 0.001 0.000 0.333 44 H C -0.950 174.268 175.328 -0.183 0.000 1.066 44 H CA -0.954 54.965 56.048 -0.215 0.000 1.209 44 H CB 1.287 30.765 29.762 -0.472 0.000 1.445 44 H HN -0.039 nan 8.280 nan 0.000 0.488 45 N N 3.975 122.639 118.700 -0.060 0.000 2.549 45 N HA -0.027 4.714 4.740 0.001 0.000 0.267 45 N C 0.137 175.642 175.510 -0.008 0.000 1.182 45 N CA 0.133 53.183 53.050 0.000 0.000 1.019 45 N CB -0.319 38.152 38.487 -0.026 0.000 1.380 45 N HN 0.517 nan 8.380 nan 0.000 0.505 46 F N 2.915 122.942 119.950 0.130 0.000 2.095 46 F HA -0.069 4.458 4.527 0.001 0.000 0.298 46 F C -0.390 175.493 175.800 0.139 0.000 1.104 46 F CA 1.139 59.274 58.000 0.225 0.000 1.232 46 F CB -1.112 38.098 39.000 0.351 0.000 0.987 46 F HN 0.420 nan 8.300 nan 0.000 0.475 47 P HA -0.177 nan 4.420 nan 0.000 0.215 47 P C 1.367 178.697 177.300 0.050 0.000 1.153 47 P CA 2.163 65.347 63.100 0.139 0.000 0.853 47 P CB -0.178 31.577 31.700 0.091 0.000 0.788 48 A N -1.093 121.724 122.820 -0.005 0.000 1.968 48 A HA -0.073 4.247 4.320 0.001 0.000 0.217 48 A C 2.188 179.675 177.584 -0.162 0.000 1.169 48 A CA 1.060 53.059 52.037 -0.064 0.000 0.638 48 A CB -1.478 17.485 19.000 -0.062 0.000 0.812 48 A HN 0.097 nan 8.150 nan 0.000 0.446 49 L N -2.444 118.592 121.223 -0.310 0.000 2.044 49 L HA -0.048 4.292 4.340 0.001 0.000 0.205 49 L C 1.444 177.855 176.870 -0.764 0.000 1.075 49 L CA 1.259 55.666 54.840 -0.723 0.000 0.747 49 L CB -0.191 41.101 42.059 -1.279 0.000 0.903 49 L HN 0.459 nan 8.230 nan 0.000 0.435 50 F N -2.186 117.794 119.950 0.050 0.000 2.856 50 F HA 0.297 4.824 4.527 0.001 0.000 0.338 50 F C 1.887 177.726 175.800 0.065 0.000 1.100 50 F CA -0.066 57.973 58.000 0.066 0.000 1.150 50 F CB -0.583 38.481 39.000 0.107 0.000 1.101 50 F HN -0.165 nan 8.300 nan 0.000 0.548 51 G N 0.593 109.492 108.800 0.164 0.000 2.471 51 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 51 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 51 G C 1.260 176.208 174.900 0.080 0.000 1.125 51 G CA 1.204 46.373 45.100 0.116 0.000 0.775 51 G HN 0.395 nan 8.290 nan 0.000 0.548 52 D N 0.391 120.837 120.400 0.077 0.000 2.349 52 D HA -0.005 4.636 4.640 0.001 0.000 0.224 52 D C 0.854 177.199 176.300 0.075 0.000 1.029 52 D CA -0.208 53.829 54.000 0.061 0.000 0.879 52 D CB -0.402 40.429 40.800 0.052 0.000 0.906 52 D HN 0.106 nan 8.370 nan 0.000 0.528 53 V N 1.437 121.414 119.914 0.107 0.000 2.485 53 V HA 0.008 4.129 4.120 0.001 0.000 0.287 53 V C 1.214 177.314 176.094 0.009 0.000 1.022 53 V CA 0.300 62.663 62.300 0.105 0.000 1.067 53 V CB 1.226 33.140 31.823 0.152 0.000 0.967 53 V HN 0.040 nan 8.190 nan 0.000 0.479 54 K N 3.650 124.018 120.400 -0.054 0.000 2.435 54 K HA 0.318 4.638 4.320 0.001 0.000 0.199 54 K C -0.353 175.873 176.600 -0.624 0.000 1.153 54 K CA 0.514 56.586 56.287 -0.358 0.000 0.974 54 K CB 0.707 32.908 32.500 -0.497 0.000 0.997 54 K HN 0.515 nan 8.250 nan 0.000 0.547 55 F N 0.458 120.475 119.950 0.111 0.000 2.547 55 F HA 0.395 4.923 4.527 0.001 0.000 0.316 55 F C -0.330 175.550 175.800 0.134 0.000 1.121 55 F CA -1.161 56.924 58.000 0.142 0.000 0.911 55 F CB 1.997 41.104 39.000 0.179 0.000 1.179 55 F HN -0.461 nan 8.300 nan 0.000 0.443 56 V N 2.470 122.549 119.914 0.275 0.000 2.531 56 V HA 0.397 4.518 4.120 0.001 0.000 0.301 56 V C -0.855 175.319 176.094 0.134 0.000 1.034 56 V CA -0.850 61.556 62.300 0.178 0.000 0.865 56 V CB 1.854 33.739 31.823 0.105 0.000 0.995 56 V HN 0.955 nan 8.190 nan 0.000 0.424 57 C N 6.586 125.909 119.300 0.039 0.000 2.382 57 C HA 0.905 5.366 4.460 0.001 0.000 0.327 57 C C -0.092 174.809 174.990 -0.148 0.000 1.250 57 C CA -0.201 58.704 59.018 -0.189 0.000 1.707 57 C CB 0.493 27.792 27.740 -0.735 0.000 2.272 57 C HN 0.935 nan 8.230 nan 0.000 0.506 58 V N 4.027 123.855 119.914 -0.144 0.000 2.962 58 V HA 1.088 5.209 4.120 0.001 0.000 0.313 58 V C -0.167 175.839 176.094 -0.148 0.000 1.099 58 V CA 0.295 62.556 62.300 -0.065 0.000 0.971 58 V CB 1.367 33.243 31.823 0.088 0.000 1.028 58 V HN 1.375 nan 8.190 nan 0.000 0.430 59 G N 1.051 109.688 108.800 -0.271 0.000 2.559 59 G HA2 0.577 4.537 3.960 0.001 0.000 0.291 59 G HA3 0.577 4.537 3.960 0.001 0.000 0.291 59 G C 0.368 174.733 174.900 -0.892 0.000 1.424 59 G CA -0.003 44.833 45.100 -0.441 0.000 0.786 59 G HN 1.283 nan 8.290 nan 0.000 0.485 60 G N -0.099 108.314 108.800 -0.645 0.000 2.433 60 G HA2 0.237 4.197 3.960 0.001 0.000 0.216 60 G HA3 0.237 4.197 3.960 0.001 0.000 0.216 60 G C 1.093 175.857 174.900 -0.228 0.000 1.186 60 G CA 1.959 46.781 45.100 -0.463 0.000 0.779 60 G HN 1.683 nan 8.290 nan 0.000 0.543 61 S N -0.205 115.417 115.700 -0.130 0.000 2.537 61 S HA 0.566 5.037 4.470 0.001 0.000 0.301 61 S C -1.957 172.653 174.600 0.017 0.000 1.092 61 S CA -1.355 56.821 58.200 -0.040 0.000 1.048 61 S CB 2.724 65.910 63.200 -0.024 0.000 1.053 61 S HN -0.078 nan 8.310 nan 0.000 0.501 62 P HA -0.150 nan 4.420 nan 0.000 0.216 62 P C 1.738 179.135 177.300 0.161 0.000 1.150 62 P CA 1.769 64.974 63.100 0.174 0.000 0.843 62 P CB -0.098 31.704 31.700 0.170 0.000 0.787 63 S N -0.545 115.200 115.700 0.075 0.000 2.383 63 S HA -0.163 4.308 4.470 0.001 0.000 0.227 63 S C 2.134 176.743 174.600 0.014 0.000 1.026 63 S CA 0.738 58.958 58.200 0.032 0.000 0.981 63 S CB -0.961 62.248 63.200 0.016 0.000 0.818 63 S HN 0.034 nan 8.310 nan 0.000 0.472 64 R N 0.243 120.753 120.500 0.017 0.000 2.096 64 R HA -0.008 4.332 4.340 0.001 0.000 0.235 64 R C 1.894 178.227 176.300 0.056 0.000 1.127 64 R CA 1.628 57.738 56.100 0.016 0.000 0.968 64 R CB -0.248 30.043 30.300 -0.016 0.000 0.861 64 R HN 0.366 nan 8.270 nan 0.000 0.440 65 M N 0.225 119.878 119.600 0.088 0.000 2.388 65 M HA -0.019 4.461 4.480 0.001 0.000 0.265 65 M C 1.953 178.325 176.300 0.120 0.000 1.088 65 M CA 1.193 56.596 55.300 0.172 0.000 1.134 65 M CB -0.505 32.220 32.600 0.209 0.000 1.384 65 M HN -0.034 nan 8.290 nan 0.000 0.447 66 K N 1.133 121.485 120.400 -0.080 0.000 2.062 66 K HA 0.075 4.395 4.320 0.001 0.000 0.205 66 K C 1.943 178.362 176.600 -0.302 0.000 1.051 66 K CA 1.545 57.525 56.287 -0.513 0.000 0.941 66 K CB -0.310 31.896 32.500 -0.489 0.000 0.719 66 K HN 0.152 nan 8.250 nan 0.000 0.440 67 A N 0.085 122.824 122.820 -0.136 0.000 1.933 67 A HA -0.123 4.198 4.320 0.001 0.000 0.218 67 A C 2.139 179.661 177.584 -0.103 0.000 1.175 67 A CA 1.489 53.463 52.037 -0.106 0.000 0.628 67 A CB -0.898 18.080 19.000 -0.037 0.000 0.814 67 A HN 0.490 nan 8.150 nan 0.000 0.444 68 F N 0.057 119.925 119.950 -0.137 0.000 2.075 68 F HA -0.162 4.365 4.527 0.001 0.000 0.297 68 F C 1.870 177.571 175.800 -0.165 0.000 1.113 68 F CA 1.868 59.803 58.000 -0.108 0.000 1.218 68 F CB -0.279 38.691 39.000 -0.051 0.000 0.984 68 F HN 0.199 nan 8.300 nan 0.000 0.472 69 I N 0.659 121.095 120.570 -0.224 0.000 2.361 69 I HA -0.227 3.943 4.170 0.001 0.000 0.251 69 I C 2.361 177.995 176.117 -0.805 0.000 1.133 69 I CA 1.408 62.450 61.300 -0.430 0.000 1.413 69 I CB -0.456 37.385 38.000 -0.266 0.000 1.073 69 I HN 0.071 nan 8.210 nan 0.000 0.424 70 R N -1.008 119.019 120.500 -0.788 0.000 2.090 70 R HA -0.151 4.189 4.340 0.001 0.000 0.228 70 R C 2.491 178.562 176.300 -0.382 0.000 1.110 70 R CA 1.406 57.081 56.100 -0.709 0.000 0.973 70 R CB -1.023 29.044 30.300 -0.388 0.000 0.869 70 R HN 0.501 nan 8.270 nan 0.000 0.440 71 C N 0.066 119.140 119.300 -0.377 0.000 2.442 71 C HA -0.051 4.410 4.460 0.001 0.000 0.279 71 C C 2.576 177.368 174.990 -0.330 0.000 1.237 71 C CA 0.755 59.595 59.018 -0.297 0.000 1.722 71 C CB -0.834 26.732 27.740 -0.289 0.000 2.056 71 C HN 0.368 nan 8.230 nan 0.000 0.469 72 V N 1.401 120.992 119.914 -0.538 0.000 2.407 72 V HA 0.015 4.136 4.120 0.001 0.000 0.248 72 V C 2.527 178.493 176.094 -0.214 0.000 1.055 72 V CA 2.564 64.611 62.300 -0.422 0.000 1.049 72 V CB -1.083 30.378 31.823 -0.603 0.000 0.662 72 V HN 0.733 nan 8.190 nan 0.000 0.455 73 G N -0.935 107.756 108.800 -0.182 0.000 2.418 73 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 73 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 73 G C 1.776 176.692 174.900 0.027 0.000 1.158 73 G CA 1.016 46.131 45.100 0.025 0.000 0.771 73 G HN 0.702 nan 8.290 nan 0.000 0.545 74 A N 0.802 123.614 122.820 -0.013 0.000 1.877 74 A HA -0.042 4.278 4.320 0.001 0.000 0.216 74 A C 2.204 179.772 177.584 -0.027 0.000 1.186 74 A CA 1.900 53.933 52.037 -0.008 0.000 0.620 74 A CB -0.381 18.606 19.000 -0.020 0.000 0.822 74 A HN 0.319 nan 8.150 nan 0.000 0.443 75 E N -0.080 120.086 120.200 -0.057 0.000 2.160 75 E HA -0.154 4.196 4.350 0.001 0.000 0.195 75 E C 1.701 178.269 176.600 -0.053 0.000 0.991 75 E CA 1.047 57.414 56.400 -0.056 0.000 0.810 75 E CB -0.286 29.364 29.700 -0.084 0.000 0.742 75 E HN 0.683 nan 8.360 nan 0.000 0.466 76 L N -0.448 120.746 121.223 -0.048 0.000 2.591 76 L HA 0.143 4.484 4.340 0.001 0.000 0.228 76 L C 1.273 178.134 176.870 -0.015 0.000 1.133 76 L CA 0.330 55.149 54.840 -0.036 0.000 0.880 76 L CB -0.091 41.952 42.059 -0.027 0.000 1.033 76 L HN 0.168 nan 8.230 nan 0.000 0.450 77 G N 0.750 109.545 108.800 -0.008 0.000 2.179 77 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 77 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 77 G C 0.580 175.485 174.900 0.008 0.000 1.010 77 G CA 0.308 45.407 45.100 -0.001 0.000 0.736 77 G HN 0.384 nan 8.290 nan 0.000 0.513 78 L N -0.289 120.948 121.223 0.024 0.000 2.728 78 L HA 0.285 4.625 4.340 0.001 0.000 0.238 78 L C 0.767 177.658 176.870 0.034 0.000 1.143 78 L CA -0.310 54.549 54.840 0.032 0.000 0.937 78 L CB 0.357 42.451 42.059 0.058 0.000 1.225 78 L HN 0.186 nan 8.230 nan 0.000 0.507 79 D N 0.717 121.145 120.400 0.047 0.000 2.325 79 D HA 0.161 4.802 4.640 0.001 0.000 0.251 79 D C -0.731 175.559 176.300 -0.017 0.000 1.196 79 D CA -0.054 53.975 54.000 0.047 0.000 0.866 79 D CB 1.292 42.146 40.800 0.089 0.000 1.101 79 D HN 0.127 nan 8.370 nan 0.000 0.476 80 C N 4.256 123.511 119.300 -0.075 0.000 2.358 80 C HA 0.347 4.808 4.460 0.001 0.000 0.354 80 C C -0.350 174.603 174.990 -0.062 0.000 1.183 80 C CA -1.183 57.793 59.018 -0.071 0.000 2.150 80 C CB 1.339 29.021 27.740 -0.097 0.000 2.361 80 C HN 0.592 nan 8.230 nan 0.000 0.535 81 P HA 0.033 nan 4.420 nan 0.000 0.222 81 P C 0.752 178.028 177.300 -0.039 0.000 1.147 81 P CA 0.879 63.960 63.100 -0.032 0.000 0.790 81 P CB -0.005 31.680 31.700 -0.024 0.000 0.780 82 G N 1.310 110.077 108.800 -0.055 0.000 2.570 82 G HA2 0.096 4.057 3.960 0.001 0.000 0.276 82 G HA3 0.096 4.057 3.960 0.001 0.000 0.276 82 G C 0.249 175.111 174.900 -0.063 0.000 1.346 82 G CA -0.669 44.398 45.100 -0.054 0.000 1.034 82 G HN 0.261 nan 8.290 nan 0.000 0.512 83 R N 0.649 121.119 120.500 -0.050 0.000 4.164 83 R HA 0.144 4.484 4.340 0.001 0.000 0.195 83 R C -1.215 175.052 176.300 -0.056 0.000 1.712 83 R CA -0.219 55.861 56.100 -0.034 0.000 1.457 83 R CB -0.433 29.861 30.300 -0.010 0.000 1.387 83 R HN 0.322 nan 8.270 nan 0.000 0.785 84 D N 1.216 121.538 120.400 -0.130 0.000 2.564 84 D HA 0.146 4.787 4.640 0.001 0.000 0.273 84 D C 0.029 176.229 176.300 -0.167 0.000 1.192 84 D CA -0.618 53.227 54.000 -0.258 0.000 1.080 84 D CB 0.180 40.702 40.800 -0.464 0.000 1.160 84 D HN 0.302 nan 8.370 nan 0.000 0.607 85 Y N -2.215 118.103 120.300 0.031 0.000 3.125 85 Y HA -0.149 4.402 4.550 0.001 0.000 0.200 85 Y C -2.067 173.928 175.900 0.160 0.000 1.373 85 Y CA -0.533 57.607 58.100 0.067 0.000 1.180 85 Y CB -2.616 35.813 38.460 -0.052 0.000 1.381 85 Y HN 0.123 nan 8.280 nan 0.000 0.501 86 P HA 0.046 nan 4.420 nan 0.000 0.271 86 P C 0.403 177.899 177.300 0.326 0.000 1.216 86 P CA -0.180 63.063 63.100 0.239 0.000 0.771 86 P CB 0.920 32.693 31.700 0.120 0.000 0.864 87 N N 2.560 121.455 118.700 0.325 0.000 2.294 87 N HA -0.070 4.670 4.740 0.001 0.000 0.263 87 N C 1.021 176.540 175.510 0.016 0.000 1.281 87 N CA 0.466 53.541 53.050 0.042 0.000 0.846 87 N CB -0.131 38.372 38.487 0.027 0.000 1.061 87 N HN 0.347 nan 8.380 nan 0.000 0.478 88 I N 1.490 122.027 120.570 -0.054 0.000 2.703 88 I HA -0.043 4.128 4.170 0.001 0.000 0.259 88 I C 1.163 177.266 176.117 -0.023 0.000 1.151 88 I CA 0.233 61.528 61.300 -0.008 0.000 1.470 88 I CB 0.017 38.028 38.000 0.019 0.000 1.112 88 I HN 0.633 nan 8.210 nan 0.000 0.437 89 C N 0.373 119.639 119.300 -0.057 0.000 2.484 89 C HA 0.930 5.391 4.460 0.001 0.000 0.409 89 C C 0.192 175.219 174.990 0.062 0.000 1.434 89 C CA -0.355 58.664 59.018 0.002 0.000 1.913 89 C CB 1.092 28.821 27.740 -0.019 0.000 2.028 89 C HN 0.326 nan 8.230 nan 0.000 0.516 90 A N -1.577 121.321 122.820 0.129 0.000 2.566 90 A HA 0.774 5.095 4.320 0.001 0.000 0.290 90 A C 0.340 178.013 177.584 0.148 0.000 1.071 90 A CA 0.280 52.389 52.037 0.120 0.000 0.658 90 A CB 0.092 19.146 19.000 0.090 0.000 1.285 90 A HN 2.861 nan 8.150 nan 0.000 0.427 91 G N -1.017 107.849 108.800 0.110 0.000 2.284 91 G HA2 -0.021 3.940 3.960 0.001 0.000 0.230 91 G HA3 -0.021 3.940 3.960 0.001 0.000 0.230 91 G C 0.237 175.189 174.900 0.087 0.000 1.021 91 G CA 0.784 45.941 45.100 0.096 0.000 0.619 91 G HN 1.852 nan 8.290 nan 0.000 0.510 92 T N 1.517 116.137 114.554 0.111 0.000 2.985 92 T HA 0.477 4.827 4.350 0.001 0.000 0.315 92 T C 0.278 174.976 174.700 -0.002 0.000 1.001 92 T CA -0.165 61.966 62.100 0.053 0.000 1.016 92 T CB 1.623 70.547 68.868 0.094 0.000 0.993 92 T HN 0.038 nan 8.240 nan 0.000 0.454 93 D N 1.712 122.098 120.400 -0.023 0.000 2.203 93 D HA -0.135 4.505 4.640 0.001 0.000 0.199 93 D C 2.033 178.297 176.300 -0.060 0.000 0.997 93 D CA 1.196 55.184 54.000 -0.021 0.000 0.863 93 D CB 0.182 40.973 40.800 -0.015 0.000 0.928 93 D HN 0.426 nan 8.370 nan 0.000 0.458 94 R N -0.620 119.767 120.500 -0.190 0.000 2.096 94 R HA -0.119 4.221 4.340 0.001 0.000 0.235 94 R C 0.070 176.264 176.300 -0.176 0.000 1.127 94 R CA 0.822 56.756 56.100 -0.277 0.000 0.968 94 R CB 0.067 30.018 30.300 -0.582 0.000 0.861 94 R HN 0.186 nan 8.270 nan 0.000 0.440 95 Y N -0.282 120.086 120.300 0.113 0.000 2.417 95 Y HA 0.508 5.059 4.550 0.001 0.000 0.336 95 Y C -0.032 175.909 175.900 0.069 0.000 0.961 95 Y CA -1.596 56.589 58.100 0.143 0.000 1.215 95 Y CB 1.064 39.712 38.460 0.312 0.000 1.120 95 Y HN -0.021 nan 8.280 nan 0.000 0.499 96 A N 4.813 127.698 122.820 0.109 0.000 2.325 96 A HA 0.873 5.193 4.320 0.001 0.000 0.333 96 A C -0.643 176.731 177.584 -0.350 0.000 1.155 96 A CA -0.846 51.099 52.037 -0.154 0.000 0.814 96 A CB 1.351 20.242 19.000 -0.182 0.000 1.206 96 A HN 0.819 nan 8.150 nan 0.000 0.482 97 M N 1.967 121.209 119.600 -0.596 0.000 2.326 97 M HA 0.652 5.132 4.480 0.001 0.000 0.292 97 M C -2.241 173.716 176.300 -0.571 0.000 1.081 97 M CA -0.356 54.648 55.300 -0.493 0.000 0.919 97 M CB 1.516 33.881 32.600 -0.392 0.000 1.634 97 M HN 0.724 nan 8.290 nan 0.000 0.451 98 Y N 2.281 122.620 120.300 0.066 0.000 2.545 98 Y HA 0.673 5.224 4.550 0.001 0.000 0.348 98 Y C -0.764 175.222 175.900 0.144 0.000 1.002 98 Y CA -0.936 57.235 58.100 0.118 0.000 1.039 98 Y CB 1.944 40.475 38.460 0.118 0.000 1.271 98 Y HN 0.544 nan 8.280 nan 0.000 0.467 99 K N 1.204 121.808 120.400 0.341 0.000 2.468 99 K HA 0.804 5.125 4.320 0.001 0.000 0.252 99 K C -2.303 174.467 176.600 0.282 0.000 0.932 99 K CA -0.830 55.621 56.287 0.274 0.000 0.794 99 K CB 2.577 35.216 32.500 0.232 0.000 1.241 99 K HN 0.559 nan 8.250 nan 0.000 0.428 100 V N 4.295 124.354 119.914 0.242 0.000 2.655 100 V HA 0.562 4.683 4.120 0.001 0.000 0.301 100 V C 0.331 176.521 176.094 0.161 0.000 1.082 100 V CA 0.784 63.217 62.300 0.221 0.000 0.899 100 V CB 0.979 32.993 31.823 0.320 0.000 1.014 100 V HN 1.124 nan 8.190 nan 0.000 0.429 101 G N 8.450 117.324 108.800 0.123 0.000 2.652 101 G HA2 -0.218 3.743 3.960 0.001 0.000 0.318 101 G HA3 -0.218 3.743 3.960 0.001 0.000 0.318 101 G C -1.412 173.570 174.900 0.136 0.000 1.295 101 G CA 0.510 45.674 45.100 0.106 0.000 0.999 101 G HN 0.766 nan 8.290 nan 0.000 0.548 102 P HA 0.309 nan 4.420 nan 0.000 0.255 102 P C -0.012 177.449 177.300 0.268 0.000 1.301 102 P CA 0.363 63.579 63.100 0.193 0.000 0.817 102 P CB 0.029 31.850 31.700 0.201 0.000 1.259 103 V N 1.111 121.182 119.914 0.261 0.000 2.459 103 V HA 0.343 4.464 4.120 0.001 0.000 0.295 103 V C -0.010 176.242 176.094 0.263 0.000 1.029 103 V CA -0.868 61.613 62.300 0.302 0.000 0.874 103 V CB 2.032 34.021 31.823 0.276 0.000 0.985 103 V HN -0.105 nan 8.190 nan 0.000 0.438 104 L N 3.666 125.040 121.223 0.253 0.000 2.346 104 L HA 0.720 5.061 4.340 0.001 0.000 0.276 104 L C -0.009 176.984 176.870 0.205 0.000 1.006 104 L CA 0.341 55.301 54.840 0.199 0.000 0.817 104 L CB 2.106 44.232 42.059 0.113 0.000 1.272 104 L HN 0.713 nan 8.230 nan 0.000 0.421 105 S N 3.343 119.174 115.700 0.217 0.000 2.552 105 S HA 0.848 5.318 4.470 0.001 0.000 0.314 105 S C -1.347 173.333 174.600 0.133 0.000 1.099 105 S CA -0.467 57.869 58.200 0.227 0.000 1.070 105 S CB 0.888 64.333 63.200 0.410 0.000 0.998 105 S HN 0.348 nan 8.310 nan 0.000 0.474 106 V N 4.489 124.435 119.914 0.052 0.000 2.577 106 V HA 0.561 4.682 4.120 0.001 0.000 0.303 106 V C 0.163 176.277 176.094 0.033 0.000 1.042 106 V CA -0.973 61.329 62.300 0.003 0.000 0.872 106 V CB 1.754 33.556 31.823 -0.034 0.000 0.998 106 V HN 0.948 nan 8.190 nan 0.000 0.423 107 S N 1.972 117.709 115.700 0.061 0.000 2.601 107 S HA 0.470 4.940 4.470 0.001 0.000 0.271 107 S C 0.358 175.078 174.600 0.200 0.000 1.305 107 S CA 0.045 58.267 58.200 0.036 0.000 1.022 107 S CB 0.887 64.122 63.200 0.059 0.000 0.940 107 S HN 1.132 nan 8.310 nan 0.000 0.525 108 H N -0.495 118.694 119.070 0.198 0.000 3.233 108 H HA 0.524 5.080 4.556 0.001 0.000 0.263 108 H C 0.977 176.484 175.328 0.297 0.000 1.168 108 H CA -0.387 55.812 56.048 0.250 0.000 1.159 108 H CB -0.558 29.245 29.762 0.068 0.000 1.593 108 H HN 1.180 nan 8.280 nan 0.000 0.580 109 G N 1.170 110.132 108.800 0.270 0.000 2.752 109 G HA2 -0.290 3.670 3.960 0.001 0.000 0.234 109 G HA3 -0.290 3.670 3.960 0.001 0.000 0.234 109 G C -0.334 174.719 174.900 0.256 0.000 1.367 109 G CA -0.125 45.087 45.100 0.186 0.000 0.879 109 G HN 0.507 nan 8.290 nan 0.000 0.563 110 M N 1.743 121.422 119.600 0.131 0.000 2.157 110 M HA 0.551 5.031 4.480 0.001 0.000 0.354 110 M C 0.770 177.123 176.300 0.088 0.000 1.170 110 M CA 1.228 56.588 55.300 0.100 0.000 1.060 110 M CB -0.143 32.477 32.600 0.034 0.000 1.615 110 M HN 2.805 nan 8.290 nan 0.000 0.460 111 G N 4.361 113.207 108.800 0.076 0.000 2.662 111 G HA2 -0.142 3.818 3.960 0.001 0.000 0.686 111 G HA3 -0.142 3.818 3.960 0.001 0.000 0.686 111 G C 0.269 175.190 174.900 0.036 0.000 1.271 111 G CA -0.437 44.697 45.100 0.056 0.000 0.816 111 G HN 0.756 nan 8.290 nan 0.000 0.608 112 I N 1.090 121.685 120.570 0.042 0.000 2.151 112 I HA -0.140 4.031 4.170 0.001 0.000 0.243 112 I C 0.212 176.355 176.117 0.043 0.000 1.080 112 I CA 2.225 63.545 61.300 0.034 0.000 1.339 112 I CB -0.644 37.426 38.000 0.116 0.000 1.039 112 I HN 0.467 nan 8.210 nan 0.000 0.409 113 P HA -0.138 nan 4.420 nan 0.000 0.217 113 P C 1.838 179.174 177.300 0.061 0.000 1.150 113 P CA 1.368 64.508 63.100 0.066 0.000 0.832 113 P CB 0.041 31.778 31.700 0.062 0.000 0.787 114 S N -1.011 114.737 115.700 0.079 0.000 2.371 114 S HA -0.097 4.374 4.470 0.001 0.000 0.224 114 S C 1.866 176.566 174.600 0.167 0.000 1.029 114 S CA 0.636 58.924 58.200 0.147 0.000 0.978 114 S CB -0.935 62.358 63.200 0.155 0.000 0.833 114 S HN 0.006 nan 8.310 nan 0.000 0.466 115 I N 0.684 121.285 120.570 0.051 0.000 2.315 115 I HA -0.101 4.069 4.170 0.001 0.000 0.248 115 I C 2.447 178.520 176.117 -0.073 0.000 1.117 115 I CA 1.466 62.727 61.300 -0.065 0.000 1.404 115 I CB -0.496 37.281 38.000 -0.373 0.000 1.071 115 I HN 0.413 nan 8.210 nan 0.000 0.419 116 S N 1.138 116.812 115.700 -0.044 0.000 2.365 116 S HA -0.233 4.237 4.470 0.001 0.000 0.225 116 S C 2.011 176.646 174.600 0.058 0.000 1.039 116 S CA 1.964 60.159 58.200 -0.009 0.000 1.033 116 S CB -0.506 62.723 63.200 0.048 0.000 0.887 116 S HN 0.520 nan 8.310 nan 0.000 0.447 117 I N 1.370 121.947 120.570 0.012 0.000 2.163 117 I HA -0.211 3.960 4.170 0.001 0.000 0.243 117 I C 2.777 178.755 176.117 -0.231 0.000 1.085 117 I CA 1.653 62.906 61.300 -0.078 0.000 1.347 117 I CB -0.378 37.503 38.000 -0.198 0.000 1.044 117 I HN 0.429 nan 8.210 nan 0.000 0.408 118 M N 0.780 120.152 119.600 -0.380 0.000 2.108 118 M HA -0.212 4.269 4.480 0.001 0.000 0.261 118 M C 2.341 178.507 176.300 -0.222 0.000 1.066 118 M CA 2.033 56.984 55.300 -0.581 0.000 1.107 118 M CB -0.530 31.704 32.600 -0.610 0.000 1.356 118 M HN 0.222 nan 8.290 nan 0.000 0.406 119 L N -1.090 120.048 121.223 -0.142 0.000 2.046 119 L HA -0.261 4.080 4.340 0.001 0.000 0.208 119 L C 2.635 179.404 176.870 -0.168 0.000 1.077 119 L CA 1.011 55.774 54.840 -0.128 0.000 0.747 119 L CB -1.132 40.825 42.059 -0.170 0.000 0.896 119 L HN 0.389 nan 8.230 nan 0.000 0.432 120 H N 0.283 119.273 119.070 -0.132 0.000 2.319 120 H HA -0.180 4.377 4.556 0.001 0.000 0.299 120 H C 2.129 177.375 175.328 -0.137 0.000 1.092 120 H CA 1.839 57.812 56.048 -0.124 0.000 1.302 120 H CB 0.129 29.831 29.762 -0.100 0.000 1.373 120 H HN 0.489 nan 8.280 nan 0.000 0.497 121 E N -0.023 120.141 120.200 -0.060 0.000 2.112 121 E HA -0.092 4.259 4.350 0.001 0.000 0.190 121 E C 2.282 178.942 176.600 0.099 0.000 0.979 121 E CA 0.146 56.472 56.400 -0.123 0.000 0.814 121 E CB 0.018 29.399 29.700 -0.532 0.000 0.762 121 E HN 0.098 nan 8.360 nan 0.000 0.460 122 L N 1.357 122.683 121.223 0.171 0.000 2.017 122 L HA -0.164 4.176 4.340 0.001 0.000 0.208 122 L C 2.031 178.896 176.870 -0.008 0.000 1.073 122 L CA 1.571 56.511 54.840 0.167 0.000 0.745 122 L CB -0.258 41.865 42.059 0.106 0.000 0.894 122 L HN 0.097 nan 8.230 nan 0.000 0.432 123 I N -0.767 119.762 120.570 -0.069 0.000 2.226 123 I HA -0.314 3.857 4.170 0.001 0.000 0.245 123 I C 2.425 178.444 176.117 -0.162 0.000 1.100 123 I CA 1.308 62.537 61.300 -0.118 0.000 1.374 123 I CB -0.409 37.494 38.000 -0.162 0.000 1.057 123 I HN 0.250 nan 8.210 nan 0.000 0.413 124 K N 0.688 120.949 120.400 -0.231 0.000 2.057 124 K HA -0.184 4.136 4.320 0.001 0.000 0.207 124 K C 2.200 178.438 176.600 -0.603 0.000 1.049 124 K CA 1.312 57.293 56.287 -0.510 0.000 0.931 124 K CB -0.404 31.809 32.500 -0.479 0.000 0.714 124 K HN 0.300 nan 8.250 nan 0.000 0.440 125 L N 1.444 122.524 121.223 -0.238 0.000 2.021 125 L HA -0.254 4.087 4.340 0.001 0.000 0.215 125 L C 2.123 178.972 176.870 -0.036 0.000 1.074 125 L CA 1.509 56.300 54.840 -0.083 0.000 0.760 125 L CB -0.199 41.874 42.059 0.023 0.000 0.889 125 L HN 0.164 nan 8.230 nan 0.000 0.433 126 L N -1.673 119.516 121.223 -0.057 0.000 2.109 126 L HA -0.225 4.116 4.340 0.001 0.000 0.207 126 L C 2.501 179.381 176.870 0.017 0.000 1.086 126 L CA 1.216 56.060 54.840 0.007 0.000 0.760 126 L CB -0.748 41.301 42.059 -0.016 0.000 0.910 126 L HN 0.328 nan 8.230 nan 0.000 0.437 127 Y N -0.021 120.175 120.300 -0.172 0.000 2.128 127 Y HA -0.335 4.216 4.550 0.001 0.000 0.284 127 Y C 2.483 178.340 175.900 -0.072 0.000 1.154 127 Y CA 1.689 59.688 58.100 -0.168 0.000 1.149 127 Y CB -0.371 37.917 38.460 -0.287 0.000 0.976 127 Y HN 0.051 nan 8.280 nan 0.000 0.505 128 Y N -0.300 119.948 120.300 -0.087 0.000 2.333 128 Y HA -0.067 4.484 4.550 0.001 0.000 0.290 128 Y C 2.531 178.398 175.900 -0.055 0.000 1.144 128 Y CA 0.588 58.561 58.100 -0.211 0.000 1.228 128 Y CB -1.344 36.798 38.460 -0.530 0.000 0.985 128 Y HN 0.265 nan 8.280 nan 0.000 0.542 129 A N -0.220 122.727 122.820 0.211 0.000 2.238 129 A HA 0.063 4.384 4.320 0.001 0.000 0.208 129 A C 1.125 178.765 177.584 0.094 0.000 1.177 129 A CA 0.198 52.389 52.037 0.257 0.000 0.804 129 A CB -0.520 18.711 19.000 0.386 0.000 0.823 129 A HN 0.418 nan 8.150 nan 0.000 0.482 130 R N -2.025 118.457 120.500 -0.030 0.000 3.531 130 R HA -0.163 4.178 4.340 0.001 0.000 0.280 130 R C -0.536 175.750 176.300 -0.023 0.000 1.130 130 R CA 0.424 56.475 56.100 -0.082 0.000 0.757 130 R CB -3.057 27.205 30.300 -0.064 0.000 1.218 130 R HN 0.543 nan 8.270 nan 0.000 0.454 131 C N 1.047 120.348 119.300 0.003 0.000 2.652 131 C HA 0.423 4.884 4.460 0.001 0.000 0.412 131 C C 1.334 176.319 174.990 -0.009 0.000 1.294 131 C CA 0.064 59.089 59.018 0.011 0.000 2.127 131 C CB 0.952 28.708 27.740 0.028 0.000 2.691 131 C HN 0.596 nan 8.230 nan 0.000 0.615 132 S N 1.173 116.861 115.700 -0.019 0.000 2.588 132 S HA 0.569 5.040 4.470 0.001 0.000 0.275 132 S C -0.463 174.106 174.600 -0.051 0.000 1.130 132 S CA -0.597 57.587 58.200 -0.027 0.000 0.855 132 S CB 0.962 64.150 63.200 -0.020 0.000 1.116 132 S HN 0.927 nan 8.310 nan 0.000 0.472 133 N N -0.220 118.449 118.700 -0.052 0.000 2.738 133 N HA -0.149 4.591 4.740 0.001 0.000 0.249 133 N C -0.817 174.616 175.510 -0.128 0.000 1.047 133 N CA 0.675 53.681 53.050 -0.074 0.000 0.707 133 N CB -1.535 36.910 38.487 -0.070 0.000 0.937 133 N HN 0.698 nan 8.380 nan 0.000 0.545 134 V N 0.992 120.845 119.914 -0.103 0.000 2.461 134 V HA 0.313 4.434 4.120 0.001 0.000 0.275 134 V C 0.926 176.969 176.094 -0.084 0.000 1.047 134 V CA -0.104 62.125 62.300 -0.120 0.000 0.955 134 V CB 1.479 33.263 31.823 -0.066 0.000 0.988 134 V HN 0.315 nan 8.190 nan 0.000 0.471 135 T N 6.821 121.318 114.554 -0.096 0.000 2.795 135 T HA 0.622 4.973 4.350 0.001 0.000 0.282 135 T C -0.362 174.418 174.700 0.134 0.000 0.980 135 T CA -0.093 62.044 62.100 0.062 0.000 1.012 135 T CB 1.147 70.153 68.868 0.230 0.000 0.936 135 T HN 0.565 nan 8.240 nan 0.000 0.457 136 I N 4.106 124.751 120.570 0.125 0.000 2.498 136 I HA 0.630 4.800 4.170 0.001 0.000 0.290 136 I C -1.564 174.709 176.117 0.259 0.000 1.032 136 I CA -1.210 60.195 61.300 0.174 0.000 1.073 136 I CB 0.990 39.063 38.000 0.122 0.000 1.251 136 I HN 0.618 nan 8.210 nan 0.000 0.426 137 I N 7.062 127.759 120.570 0.213 0.000 2.534 137 I HA 0.425 4.595 4.170 0.001 0.000 0.288 137 I C -0.504 175.567 176.117 -0.077 0.000 1.077 137 I CA -0.702 60.665 61.300 0.112 0.000 1.051 137 I CB 2.001 40.005 38.000 0.007 0.000 1.234 137 I HN 0.545 nan 8.210 nan 0.000 0.425 138 R N 7.366 127.689 120.500 -0.295 0.000 2.265 138 R HA 0.663 5.003 4.340 0.001 0.000 0.314 138 R C -0.815 175.321 176.300 -0.274 0.000 1.053 138 R CA -0.355 55.463 56.100 -0.470 0.000 0.931 138 R CB 0.912 30.605 30.300 -1.010 0.000 1.024 138 R HN 0.748 nan 8.270 nan 0.000 0.457 139 I N 0.703 121.136 120.570 -0.229 0.000 2.750 139 I HA 0.935 5.105 4.170 0.001 0.000 0.308 139 I C -0.108 175.932 176.117 -0.127 0.000 1.016 139 I CA -0.700 60.498 61.300 -0.169 0.000 1.098 139 I CB 2.405 40.296 38.000 -0.182 0.000 1.279 139 I HN 0.778 nan 8.210 nan 0.000 0.454 140 G N 1.852 110.597 108.800 -0.093 0.000 2.324 140 G HA2 0.439 4.399 3.960 0.001 0.000 0.293 140 G HA3 0.439 4.399 3.960 0.001 0.000 0.293 140 G C -1.017 173.852 174.900 -0.051 0.000 1.297 140 G CA -0.162 44.898 45.100 -0.065 0.000 0.853 140 G HN 0.977 nan 8.290 nan 0.000 0.535 141 T N -2.191 112.344 114.554 -0.031 0.000 2.938 141 T HA 0.928 5.279 4.350 0.001 0.000 0.285 141 T C 0.205 174.902 174.700 -0.006 0.000 1.028 141 T CA 0.316 62.404 62.100 -0.019 0.000 1.005 141 T CB 1.659 70.527 68.868 0.000 0.000 1.157 141 T HN 2.294 nan 8.240 nan 0.000 0.550 142 S N -1.170 114.531 115.700 0.002 0.000 2.615 142 S HA 0.693 5.164 4.470 0.001 0.000 0.268 142 S C -0.330 174.282 174.600 0.020 0.000 1.146 142 S CA -0.844 57.364 58.200 0.014 0.000 0.818 142 S CB 0.861 64.058 63.200 -0.005 0.000 1.111 142 S HN 1.352 nan 8.310 nan 0.000 0.465 143 G N -0.204 108.613 108.800 0.029 0.000 2.338 143 G HA2 0.585 4.545 3.960 0.001 0.000 0.298 143 G HA3 0.585 4.545 3.960 0.001 0.000 0.298 143 G C 0.297 175.200 174.900 0.005 0.000 1.140 143 G CA -0.308 44.806 45.100 0.023 0.000 0.860 143 G HN 1.034 nan 8.290 nan 0.000 0.470 144 G N 0.337 109.136 108.800 -0.003 0.000 2.476 144 G HA2 0.511 4.472 3.960 0.001 0.000 0.269 144 G HA3 0.511 4.472 3.960 0.001 0.000 0.269 144 G C -0.274 174.629 174.900 0.005 0.000 1.195 144 G CA -0.653 44.444 45.100 -0.006 0.000 0.843 144 G HN 0.660 nan 8.290 nan 0.000 0.545 145 I N 1.314 121.900 120.570 0.027 0.000 2.390 145 I HA 0.394 4.564 4.170 0.001 0.000 0.283 145 I C 0.937 177.138 176.117 0.141 0.000 1.016 145 I CA -0.267 61.068 61.300 0.057 0.000 1.151 145 I CB 1.537 39.578 38.000 0.067 0.000 1.293 145 I HN 0.857 nan 8.210 nan 0.000 0.458 146 G N 5.924 114.730 108.800 0.009 0.000 2.246 146 G HA2 -0.216 3.745 3.960 0.001 0.000 0.273 146 G HA3 -0.216 3.745 3.960 0.001 0.000 0.273 146 G C -0.441 174.490 174.900 0.051 0.000 1.055 146 G CA -0.080 44.987 45.100 -0.054 0.000 0.851 146 G HN 0.507 nan 8.290 nan 0.000 0.500 147 L N -1.020 120.218 121.223 0.025 0.000 2.393 147 L HA 0.540 4.880 4.340 0.001 0.000 0.260 147 L C -0.015 176.844 176.870 -0.017 0.000 1.002 147 L CA -1.403 53.444 54.840 0.012 0.000 0.818 147 L CB 1.622 43.685 42.059 0.006 0.000 1.369 147 L HN -0.066 nan 8.230 nan 0.000 0.412 148 E N 1.830 122.015 120.200 -0.026 0.000 2.392 148 E HA 0.168 4.518 4.350 0.001 0.000 0.264 148 E C -2.298 174.252 176.600 -0.083 0.000 1.024 148 E CA -1.752 54.627 56.400 -0.035 0.000 0.903 148 E CB 0.232 29.916 29.700 -0.026 0.000 0.963 148 E HN 0.191 nan 8.360 nan 0.000 0.432 149 P HA -0.069 nan 4.420 nan 0.000 0.261 149 P C 0.594 177.605 177.300 -0.483 0.000 1.165 149 P CA 1.437 64.468 63.100 -0.116 0.000 0.759 149 P CB 0.304 32.065 31.700 0.102 0.000 0.772 150 G N 1.324 109.633 108.800 -0.820 0.000 2.159 150 G HA2 -0.192 3.769 3.960 0.001 0.000 0.227 150 G HA3 -0.192 3.769 3.960 0.001 0.000 0.227 150 G C 0.232 174.755 174.900 -0.628 0.000 0.986 150 G CA -0.145 44.083 45.100 -1.454 0.000 0.651 150 G HN 0.578 nan 8.290 nan 0.000 0.523 151 T N 1.041 115.385 114.554 -0.350 0.000 2.869 151 T HA 0.495 4.845 4.350 0.001 0.000 0.295 151 T C 0.590 175.194 174.700 -0.161 0.000 0.987 151 T CA -0.155 61.843 62.100 -0.171 0.000 1.109 151 T CB 2.322 71.133 68.868 -0.094 0.000 0.932 151 T HN 0.388 nan 8.240 nan 0.000 0.518 152 V N 4.291 124.150 119.914 -0.091 0.000 2.465 152 V HA 0.296 4.417 4.120 0.001 0.000 0.279 152 V C 0.096 176.178 176.094 -0.020 0.000 1.045 152 V CA -0.543 61.710 62.300 -0.078 0.000 0.938 152 V CB 1.402 33.198 31.823 -0.044 0.000 0.986 152 V HN 0.664 nan 8.190 nan 0.000 0.467 153 V N 6.742 126.632 119.914 -0.040 0.000 2.384 153 V HA 0.464 4.585 4.120 0.001 0.000 0.287 153 V C -0.075 176.004 176.094 -0.026 0.000 1.020 153 V CA -0.439 61.843 62.300 -0.030 0.000 0.850 153 V CB 1.598 33.397 31.823 -0.040 0.000 0.987 153 V HN 0.655 nan 8.190 nan 0.000 0.436 154 I N 3.841 124.401 120.570 -0.017 0.000 2.304 154 I HA 0.254 4.424 4.170 0.001 0.000 0.291 154 I C 0.612 176.716 176.117 -0.022 0.000 1.018 154 I CA -0.023 61.265 61.300 -0.020 0.000 1.260 154 I CB 1.361 39.351 38.000 -0.016 0.000 1.390 154 I HN 0.522 nan 8.210 nan 0.000 0.475 155 T N 5.946 120.490 114.554 -0.017 0.000 2.814 155 T HA 0.091 4.441 4.350 0.001 0.000 0.297 155 T C 1.098 175.794 174.700 -0.007 0.000 0.956 155 T CA -0.178 61.915 62.100 -0.012 0.000 1.123 155 T CB 1.125 69.996 68.868 0.003 0.000 0.902 155 T HN 0.590 nan 8.240 nan 0.000 0.528 156 E N 2.184 122.375 120.200 -0.015 0.000 2.075 156 E HA 0.020 4.371 4.350 0.001 0.000 0.190 156 E C 0.357 176.954 176.600 -0.005 0.000 0.969 156 E CA 0.725 57.117 56.400 -0.013 0.000 0.815 156 E CB 0.342 30.029 29.700 -0.022 0.000 0.776 156 E HN 0.629 nan 8.360 nan 0.000 0.457 157 Q N -0.606 119.192 119.800 -0.002 0.000 2.359 157 Q HA 0.566 4.907 4.340 0.001 0.000 0.274 157 Q C -1.524 174.488 176.000 0.021 0.000 1.074 157 Q CA -0.616 55.193 55.803 0.010 0.000 0.810 157 Q CB 2.430 31.175 28.738 0.012 0.000 1.342 157 Q HN 0.061 nan 8.270 nan 0.000 0.427 158 A N 1.862 124.704 122.820 0.036 0.000 2.260 158 A HA 0.601 4.921 4.320 0.001 0.000 0.312 158 A C -0.011 177.616 177.584 0.071 0.000 1.321 158 A CA -0.483 51.584 52.037 0.050 0.000 0.928 158 A CB -0.018 19.015 19.000 0.054 0.000 1.158 158 A HN 0.508 nan 8.150 nan 0.000 0.542 159 V N 0.870 120.833 119.914 0.082 0.000 2.975 159 V HA 0.772 4.893 4.120 0.001 0.000 0.318 159 V C -0.033 176.140 176.094 0.131 0.000 1.077 159 V CA -0.737 61.628 62.300 0.107 0.000 1.000 159 V CB 1.500 33.395 31.823 0.121 0.000 1.066 159 V HN 0.854 nan 8.190 nan 0.000 0.452 160 D N 0.386 120.859 120.400 0.121 0.000 2.478 160 D HA 0.229 4.870 4.640 0.001 0.000 0.274 160 D C 1.223 177.589 176.300 0.110 0.000 1.234 160 D CA 0.357 54.419 54.000 0.103 0.000 1.069 160 D CB 0.028 40.860 40.800 0.052 0.000 1.113 160 D HN 0.770 nan 8.370 nan 0.000 0.571 161 T N -3.261 111.332 114.554 0.065 0.000 3.113 161 T HA -0.055 4.296 4.350 0.001 0.000 0.263 161 T C 1.409 175.995 174.700 -0.189 0.000 1.143 161 T CA 0.294 62.443 62.100 0.081 0.000 1.090 161 T CB -0.905 67.995 68.868 0.053 0.000 0.922 161 T HN 0.453 nan 8.240 nan 0.000 0.521 162 C N 0.901 119.999 119.300 -0.337 0.000 2.855 162 C HA 0.457 4.917 4.460 0.001 0.000 0.279 162 C C 0.158 174.745 174.990 -0.672 0.000 1.270 162 C CA -0.993 57.616 59.018 -0.682 0.000 1.702 162 C CB -1.773 25.782 27.740 -0.307 0.000 1.949 162 C HN 0.629 nan 8.230 nan 0.000 0.618 163 F N -0.023 119.940 119.950 0.022 0.000 2.795 163 F HA -0.163 4.365 4.527 0.001 0.000 0.297 163 F C 0.330 176.128 175.800 -0.004 0.000 0.699 163 F CA 0.106 58.101 58.000 -0.009 0.000 1.384 163 F CB -2.489 36.486 39.000 -0.041 0.000 1.672 163 F HN 0.282 nan 8.300 nan 0.000 0.345 164 K N 0.637 121.099 120.400 0.104 0.000 2.143 164 K HA 0.774 5.095 4.320 0.001 0.000 0.272 164 K C 0.701 177.342 176.600 0.068 0.000 1.001 164 K CA -0.040 56.287 56.287 0.067 0.000 0.915 164 K CB 1.383 33.897 32.500 0.023 0.000 1.047 164 K HN 0.145 nan 8.250 nan 0.000 0.458 165 A N 3.481 126.335 122.820 0.055 0.000 3.004 165 A HA 0.032 4.353 4.320 0.001 0.000 0.252 165 A C -0.575 177.042 177.584 0.056 0.000 1.802 165 A CA 0.224 52.293 52.037 0.052 0.000 1.424 165 A CB -0.646 18.375 19.000 0.035 0.000 1.005 165 A HN 0.744 nan 8.150 nan 0.000 0.631 166 E N -0.619 119.624 120.200 0.072 0.000 2.308 166 E HA 0.482 4.833 4.350 0.001 0.000 0.275 166 E C -1.656 175.028 176.600 0.141 0.000 0.890 166 E CA -0.571 55.877 56.400 0.079 0.000 0.754 166 E CB 2.119 31.838 29.700 0.033 0.000 1.207 166 E HN 0.402 nan 8.360 nan 0.000 0.426 167 F N 2.305 122.252 119.950 -0.005 0.000 2.426 167 F HA 0.287 4.814 4.527 0.001 0.000 0.348 167 F C -0.324 175.472 175.800 -0.006 0.000 1.124 167 F CA -0.653 57.345 58.000 -0.003 0.000 1.008 167 F CB 1.175 40.172 39.000 -0.006 0.000 1.139 167 F HN 0.354 nan 8.300 nan 0.000 0.452 168 E N 4.913 124.742 120.200 -0.618 0.000 2.130 168 E HA 0.206 4.556 4.350 0.001 0.000 0.284 168 E C -1.251 174.884 176.600 -0.776 0.000 1.018 168 E CA -0.643 55.447 56.400 -0.516 0.000 0.817 168 E CB 0.969 30.480 29.700 -0.314 0.000 1.078 168 E HN 0.661 nan 8.360 nan 0.000 0.396 169 Q N 4.880 124.438 119.800 -0.403 0.000 2.316 169 Q HA 0.304 4.644 4.340 0.001 0.000 0.264 169 Q C -1.210 174.728 176.000 -0.103 0.000 0.987 169 Q CA -0.697 54.984 55.803 -0.203 0.000 0.852 169 Q CB 1.077 29.842 28.738 0.045 0.000 1.287 169 Q HN 0.514 nan 8.270 nan 0.000 0.448 170 I N 4.993 125.519 120.570 -0.073 0.000 2.312 170 I HA 0.313 4.483 4.170 0.001 0.000 0.291 170 I C -0.608 175.500 176.117 -0.015 0.000 1.031 170 I CA -0.596 60.677 61.300 -0.044 0.000 1.293 170 I CB 0.760 38.735 38.000 -0.042 0.000 1.403 170 I HN 0.411 nan 8.210 nan 0.000 0.484 171 V N 7.310 127.217 119.914 -0.012 0.000 2.407 171 V HA 0.322 4.443 4.120 0.001 0.000 0.291 171 V C 0.693 176.782 176.094 -0.007 0.000 1.018 171 V CA -0.820 61.478 62.300 -0.002 0.000 0.842 171 V CB 1.631 33.457 31.823 0.005 0.000 0.996 171 V HN 0.649 nan 8.190 nan 0.000 0.426 172 L N 5.061 126.281 121.223 -0.007 0.000 3.833 172 L HA -0.295 4.046 4.340 0.001 0.000 0.447 172 L C 1.438 178.302 176.870 -0.010 0.000 1.213 172 L CA 0.819 55.654 54.840 -0.008 0.000 0.801 172 L CB -1.630 40.425 42.059 -0.007 0.000 1.676 172 L HN 1.188 nan 8.230 nan 0.000 0.883 173 G N -1.372 107.421 108.800 -0.013 0.000 2.179 173 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 173 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 173 G C 0.164 175.052 174.900 -0.019 0.000 0.977 173 G CA 0.672 45.763 45.100 -0.015 0.000 0.641 173 G HN 0.395 nan 8.290 nan 0.000 0.533 174 K N 0.515 120.903 120.400 -0.019 0.000 2.182 174 K HA 0.632 4.952 4.320 0.001 0.000 0.262 174 K C 0.604 177.186 176.600 -0.030 0.000 0.957 174 K CA -0.728 55.545 56.287 -0.022 0.000 0.842 174 K CB 0.789 33.279 32.500 -0.017 0.000 1.099 174 K HN 0.267 nan 8.250 nan 0.000 0.438 175 R N 1.447 121.924 120.500 -0.037 0.000 2.458 175 R HA 0.135 4.476 4.340 0.001 0.000 0.303 175 R C -0.628 175.647 176.300 -0.041 0.000 1.013 175 R CA -0.056 56.014 56.100 -0.051 0.000 1.026 175 R CB 0.206 30.473 30.300 -0.055 0.000 0.948 175 R HN 0.187 nan 8.270 nan 0.000 0.417 176 V N 5.971 125.858 119.914 -0.046 0.000 2.409 176 V HA 0.319 4.439 4.120 0.001 0.000 0.291 176 V C -0.053 176.019 176.094 -0.037 0.000 1.020 176 V CA -0.752 61.532 62.300 -0.026 0.000 0.848 176 V CB 1.685 33.506 31.823 -0.003 0.000 0.990 176 V HN 0.556 nan 8.190 nan 0.000 0.430 177 I N 5.373 125.929 120.570 -0.023 0.000 2.377 177 I HA 0.585 4.755 4.170 0.001 0.000 0.293 177 I C 0.228 176.358 176.117 0.021 0.000 0.987 177 I CA -0.435 60.854 61.300 -0.017 0.000 1.185 177 I CB 1.540 39.528 38.000 -0.021 0.000 1.341 177 I HN 0.543 nan 8.210 nan 0.000 0.455 178 R N 4.419 124.958 120.500 0.065 0.000 2.686 178 R HA 0.441 4.781 4.340 0.001 0.000 0.286 178 R C -0.342 176.005 176.300 0.079 0.000 0.969 178 R CA -1.038 55.108 56.100 0.077 0.000 0.898 178 R CB 3.138 33.506 30.300 0.115 0.000 1.183 178 R HN 0.596 nan 8.270 nan 0.000 0.456 179 K N -0.226 120.198 120.400 0.040 0.000 2.202 179 K HA 0.212 4.532 4.320 0.001 0.000 0.264 179 K C 0.013 176.627 176.600 0.023 0.000 1.010 179 K CA -0.389 55.917 56.287 0.031 0.000 0.940 179 K CB 1.044 33.550 32.500 0.011 0.000 0.983 179 K HN 0.626 nan 8.250 nan 0.000 0.475 180 T N -1.524 113.046 114.554 0.026 0.000 3.415 180 T HA 0.140 4.490 4.350 0.001 0.000 0.282 180 T C -0.648 174.052 174.700 0.001 0.000 1.007 180 T CA -0.815 61.292 62.100 0.012 0.000 0.958 180 T CB -0.254 68.644 68.868 0.049 0.000 1.171 180 T HN 0.533 nan 8.240 nan 0.000 0.500 181 D N 1.893 122.287 120.400 -0.009 0.000 2.389 181 D HA 0.291 4.932 4.640 0.001 0.000 0.247 181 D C 0.300 176.585 176.300 -0.025 0.000 1.128 181 D CA -0.190 53.803 54.000 -0.012 0.000 0.884 181 D CB 1.556 42.349 40.800 -0.013 0.000 1.194 181 D HN 0.287 nan 8.370 nan 0.000 0.441 182 L N 1.919 123.134 121.223 -0.014 0.000 2.456 182 L HA 0.090 4.430 4.340 0.001 0.000 0.257 182 L C 1.335 178.192 176.870 -0.021 0.000 1.162 182 L CA -0.448 54.382 54.840 -0.017 0.000 0.808 182 L CB 0.325 42.392 42.059 0.013 0.000 1.136 182 L HN 0.310 nan 8.230 nan 0.000 0.466 183 N N 1.066 119.751 118.700 -0.025 0.000 2.434 183 N HA -0.045 4.696 4.740 0.001 0.000 0.268 183 N C 0.587 176.093 175.510 -0.006 0.000 1.256 183 N CA 0.199 53.238 53.050 -0.017 0.000 0.914 183 N CB 0.706 39.185 38.487 -0.014 0.000 1.088 183 N HN 0.535 nan 8.380 nan 0.000 0.478 184 K N 3.366 123.764 120.400 -0.003 0.000 2.032 184 K HA -0.206 4.114 4.320 0.001 0.000 0.209 184 K C 1.806 178.413 176.600 0.011 0.000 1.048 184 K CA 1.435 57.723 56.287 0.001 0.000 0.927 184 K CB 0.059 32.559 32.500 0.001 0.000 0.712 184 K HN 0.546 nan 8.250 nan 0.000 0.441 185 K N 0.935 121.346 120.400 0.019 0.000 2.026 185 K HA -0.166 4.155 4.320 0.001 0.000 0.208 185 K C 2.151 178.781 176.600 0.050 0.000 1.048 185 K CA 0.991 57.301 56.287 0.037 0.000 0.929 185 K CB -0.123 32.403 32.500 0.044 0.000 0.713 185 K HN -0.020 nan 8.250 nan 0.000 0.439 186 L N 1.368 122.616 121.223 0.041 0.000 2.012 186 L HA -0.177 4.163 4.340 0.001 0.000 0.210 186 L C 2.118 178.967 176.870 -0.035 0.000 1.073 186 L CA 1.481 56.332 54.840 0.019 0.000 0.748 186 L CB -0.651 41.410 42.059 0.003 0.000 0.891 186 L HN 0.052 nan 8.230 nan 0.000 0.431 187 V N -0.314 119.586 119.914 -0.023 0.000 2.250 187 V HA -0.423 3.698 4.120 0.001 0.000 0.250 187 V C 2.610 178.699 176.094 -0.008 0.000 1.060 187 V CA 2.343 64.629 62.300 -0.025 0.000 1.030 187 V CB -0.749 31.066 31.823 -0.013 0.000 0.643 187 V HN 0.594 nan 8.190 nan 0.000 0.445 188 Q N -0.602 119.207 119.800 0.014 0.000 2.084 188 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 188 Q C 2.285 178.319 176.000 0.056 0.000 0.978 188 Q CA 1.904 57.725 55.803 0.031 0.000 0.844 188 Q CB -0.229 28.530 28.738 0.035 0.000 0.898 188 Q HN 0.708 nan 8.270 nan 0.000 0.426 189 E N 0.488 120.738 120.200 0.083 0.000 2.110 189 E HA -0.171 4.179 4.350 0.001 0.000 0.193 189 E C 1.990 178.679 176.600 0.149 0.000 0.988 189 E CA 0.844 57.345 56.400 0.170 0.000 0.804 189 E CB -0.051 29.840 29.700 0.319 0.000 0.745 189 E HN 0.315 nan 8.360 nan 0.000 0.458 190 L N 0.356 121.571 121.223 -0.014 0.000 2.072 190 L HA -0.161 4.179 4.340 0.001 0.000 0.205 190 L C 2.462 179.354 176.870 0.038 0.000 1.079 190 L CA 0.330 55.138 54.840 -0.053 0.000 0.752 190 L CB -0.224 41.728 42.059 -0.177 0.000 0.906 190 L HN 0.172 nan 8.230 nan 0.000 0.436 191 L N -0.259 120.980 121.223 0.027 0.000 2.046 191 L HA -0.220 4.121 4.340 0.001 0.000 0.208 191 L C 2.336 179.231 176.870 0.041 0.000 1.077 191 L CA 1.558 56.415 54.840 0.029 0.000 0.747 191 L CB -0.513 41.556 42.059 0.017 0.000 0.896 191 L HN 0.134 nan 8.230 nan 0.000 0.432 192 L N -0.669 120.593 121.223 0.065 0.000 2.013 192 L HA -0.272 4.068 4.340 0.001 0.000 0.212 192 L C 2.541 179.472 176.870 0.102 0.000 1.073 192 L CA 2.146 57.033 54.840 0.078 0.000 0.753 192 L CB -1.199 40.919 42.059 0.098 0.000 0.890 192 L HN 0.404 nan 8.230 nan 0.000 0.432 193 C N -1.286 118.118 119.300 0.174 0.000 2.413 193 C HA -0.155 4.305 4.460 0.001 0.000 0.277 193 C C 3.191 178.215 174.990 0.057 0.000 1.265 193 C CA 1.292 60.464 59.018 0.255 0.000 1.752 193 C CB -1.155 26.839 27.740 0.423 0.000 1.998 193 C HN 0.737 nan 8.230 nan 0.000 0.489 194 S N 0.043 115.752 115.700 0.015 0.000 2.368 194 S HA -0.052 4.419 4.470 0.001 0.000 0.224 194 S C 2.047 176.546 174.600 -0.169 0.000 1.029 194 S CA 1.338 59.470 58.200 -0.114 0.000 0.988 194 S CB -0.254 62.930 63.200 -0.027 0.000 0.838 194 S HN 0.624 nan 8.310 nan 0.000 0.462 195 A N 0.782 123.555 122.820 -0.079 0.000 1.930 195 A HA -0.059 4.262 4.320 0.001 0.000 0.217 195 A C 1.991 179.524 177.584 -0.085 0.000 1.175 195 A CA 1.638 53.631 52.037 -0.074 0.000 0.627 195 A CB -0.684 18.300 19.000 -0.028 0.000 0.815 195 A HN 0.676 nan 8.150 nan 0.000 0.443 196 E N -0.271 119.893 120.200 -0.060 0.000 2.051 196 E HA -0.141 4.209 4.350 0.001 0.000 0.192 196 E C 1.948 178.450 176.600 -0.163 0.000 0.991 196 E CA 1.033 57.401 56.400 -0.054 0.000 0.799 196 E CB -0.168 29.563 29.700 0.051 0.000 0.748 196 E HN 0.623 nan 8.360 nan 0.000 0.449 197 L N -0.139 120.899 121.223 -0.308 0.000 2.056 197 L HA -0.109 4.231 4.340 0.001 0.000 0.207 197 L C 1.591 178.259 176.870 -0.338 0.000 1.078 197 L CA 0.860 55.436 54.840 -0.440 0.000 0.749 197 L CB -0.088 41.605 42.059 -0.611 0.000 0.901 197 L HN 0.128 nan 8.230 nan 0.000 0.433 198 S N -0.339 115.164 115.700 -0.329 0.000 3.614 198 S HA -0.227 4.244 4.470 0.001 0.000 0.360 198 S C 0.906 175.332 174.600 -0.290 0.000 1.023 198 S CA 0.981 59.023 58.200 -0.263 0.000 1.114 198 S CB -0.930 62.177 63.200 -0.154 0.000 0.907 198 S HN 0.603 nan 8.310 nan 0.000 0.470 199 E N -0.628 119.274 120.200 -0.496 0.000 2.460 199 E HA 0.304 4.655 4.350 0.001 0.000 0.200 199 E C 0.125 176.606 176.600 -0.199 0.000 1.011 199 E CA 0.604 56.795 56.400 -0.349 0.000 0.912 199 E CB 0.407 29.935 29.700 -0.287 0.000 0.953 199 E HN 0.747 nan 8.360 nan 0.000 0.494 200 F N -2.391 117.539 119.950 -0.033 0.000 2.725 200 F HA 0.303 4.831 4.527 0.001 0.000 0.309 200 F C -0.565 175.211 175.800 -0.040 0.000 1.132 200 F CA -1.598 56.384 58.000 -0.030 0.000 0.957 200 F CB 0.344 39.326 39.000 -0.031 0.000 1.286 200 F HN -0.411 nan 8.300 nan 0.000 0.440 201 T N 1.578 116.237 114.554 0.175 0.000 2.866 201 T HA 0.409 4.760 4.350 0.001 0.000 0.293 201 T C -0.209 174.593 174.700 0.169 0.000 1.005 201 T CA 0.348 62.511 62.100 0.105 0.000 1.162 201 T CB 0.117 69.015 68.868 0.050 0.000 0.968 201 T HN 0.716 nan 8.240 nan 0.000 0.530 202 T N 2.789 117.408 114.554 0.108 0.000 2.886 202 T HA 0.622 4.973 4.350 0.001 0.000 0.292 202 T C -0.149 174.575 174.700 0.040 0.000 1.012 202 T CA -0.823 61.342 62.100 0.107 0.000 0.982 202 T CB 1.531 70.475 68.868 0.126 0.000 1.018 202 T HN 0.659 nan 8.240 nan 0.000 0.451 203 V N 0.259 120.186 119.914 0.021 0.000 3.074 203 V HA 0.933 5.053 4.120 0.001 0.000 0.314 203 V C -0.660 175.427 176.094 -0.011 0.000 1.117 203 V CA -0.908 61.391 62.300 -0.002 0.000 1.014 203 V CB 1.808 33.623 31.823 -0.014 0.000 1.057 203 V HN 0.629 nan 8.190 nan 0.000 0.438 204 V N 1.931 121.832 119.914 -0.022 0.000 2.539 204 V HA 0.985 5.105 4.120 0.001 0.000 0.292 204 V C 0.820 176.883 176.094 -0.052 0.000 1.045 204 V CA 0.791 63.073 62.300 -0.030 0.000 0.945 204 V CB 0.986 32.794 31.823 -0.025 0.000 0.993 204 V HN 1.545 nan 8.190 nan 0.000 0.464 205 G N 2.774 111.539 108.800 -0.058 0.000 2.495 205 G HA2 0.361 4.321 3.960 0.001 0.000 0.294 205 G HA3 0.361 4.321 3.960 0.001 0.000 0.294 205 G C -1.604 173.253 174.900 -0.071 0.000 1.397 205 G CA -0.838 44.210 45.100 -0.087 0.000 0.790 205 G HN 0.489 nan 8.290 nan 0.000 0.486 206 N N -0.265 118.382 118.700 -0.088 0.000 2.493 206 N HA 0.663 5.404 4.740 0.001 0.000 0.275 206 N C -0.502 174.978 175.510 -0.051 0.000 1.186 206 N CA 0.105 53.121 53.050 -0.057 0.000 0.978 206 N CB 1.485 39.941 38.487 -0.053 0.000 1.184 206 N HN 0.387 nan 8.380 nan 0.000 0.487 207 T N 1.034 115.578 114.554 -0.017 0.000 2.809 207 T HA 0.315 4.666 4.350 0.001 0.000 0.284 207 T C 0.008 174.725 174.700 0.028 0.000 0.992 207 T CA -0.506 61.591 62.100 -0.004 0.000 0.957 207 T CB 0.836 69.703 68.868 -0.001 0.000 0.942 207 T HN 0.307 nan 8.240 nan 0.000 0.439 208 M N 3.431 123.053 119.600 0.036 0.000 2.120 208 M HA 0.405 4.885 4.480 0.001 0.000 0.354 208 M C -0.437 175.916 176.300 0.089 0.000 1.287 208 M CA -0.419 54.934 55.300 0.088 0.000 1.103 208 M CB 0.125 32.795 32.600 0.116 0.000 1.623 208 M HN 0.702 nan 8.290 nan 0.000 0.471 209 C N 6.127 125.488 119.300 0.102 0.000 2.239 209 C HA 0.671 5.131 4.460 0.001 0.000 0.325 209 C C 0.494 175.556 174.990 0.119 0.000 1.231 209 C CA -0.309 58.768 59.018 0.098 0.000 1.652 209 C CB -0.310 27.485 27.740 0.092 0.000 2.284 209 C HN 0.928 nan 8.230 nan 0.000 0.499 210 T N 3.485 118.108 114.554 0.114 0.000 2.929 210 T HA 0.386 4.736 4.350 0.001 0.000 0.284 210 T C 0.753 175.522 174.700 0.115 0.000 1.014 210 T CA -0.775 61.395 62.100 0.117 0.000 1.051 210 T CB 1.372 70.308 68.868 0.115 0.000 1.028 210 T HN 0.518 nan 8.240 nan 0.000 0.485 211 L N 0.598 121.886 121.223 0.109 0.000 2.109 211 L HA 0.280 4.621 4.340 0.001 0.000 0.207 211 L C 0.537 177.475 176.870 0.114 0.000 1.086 211 L CA 1.679 56.583 54.840 0.107 0.000 0.760 211 L CB -0.408 41.706 42.059 0.092 0.000 0.910 211 L HN 0.916 nan 8.230 nan 0.000 0.437 212 D N -2.828 117.644 120.400 0.120 0.000 2.269 212 D HA 0.110 4.750 4.640 0.001 0.000 0.244 212 D C 0.346 176.752 176.300 0.176 0.000 0.992 212 D CA -0.467 53.623 54.000 0.151 0.000 0.894 212 D CB 1.298 42.176 40.800 0.131 0.000 1.248 212 D HN -0.001 nan 8.370 nan 0.000 0.468 213 F N 1.989 121.953 119.950 0.023 0.000 2.343 213 F HA 0.145 4.672 4.527 0.001 0.000 0.286 213 F C 1.068 176.787 175.800 -0.136 0.000 1.057 213 F CA 0.780 58.722 58.000 -0.096 0.000 1.365 213 F CB -0.183 38.693 39.000 -0.207 0.000 1.114 213 F HN 0.440 nan 8.300 nan 0.000 0.545 214 Y N 0.880 121.216 120.300 0.059 0.000 2.153 214 Y HA -0.058 4.492 4.550 0.001 0.000 0.289 214 Y C 2.435 178.336 175.900 0.001 0.000 1.119 214 Y CA 1.995 60.065 58.100 -0.050 0.000 1.116 214 Y CB -0.441 38.060 38.460 0.070 0.000 1.004 214 Y HN 0.051 nan 8.280 nan 0.000 0.501 215 E N -1.010 119.321 120.200 0.218 0.000 2.190 215 E HA -0.007 4.343 4.350 0.001 0.000 0.191 215 E C 2.335 178.991 176.600 0.093 0.000 0.978 215 E CA 0.540 57.064 56.400 0.206 0.000 0.839 215 E CB -0.236 29.574 29.700 0.184 0.000 0.787 215 E HN 0.484 nan 8.360 nan 0.000 0.473 216 G N 0.893 109.735 108.800 0.070 0.000 2.559 216 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 216 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 216 G C 1.285 176.205 174.900 0.032 0.000 1.126 216 G CA 0.377 45.502 45.100 0.041 0.000 0.778 216 G HN 0.149 nan 8.290 nan 0.000 0.543 217 Q N -1.108 118.690 119.800 -0.004 0.000 2.171 217 Q HA 0.295 4.635 4.340 0.001 0.000 0.218 217 Q C 1.243 177.244 176.000 0.001 0.000 0.822 217 Q CA 0.157 55.958 55.803 -0.002 0.000 0.987 217 Q CB 1.088 29.758 28.738 -0.113 0.000 1.144 217 Q HN 0.389 nan 8.270 nan 0.000 0.494 218 G N 2.292 111.074 108.800 -0.029 0.000 2.198 218 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 218 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 218 G C -0.109 174.885 174.900 0.157 0.000 1.042 218 G CA 0.098 45.155 45.100 -0.071 0.000 0.791 218 G HN 0.183 nan 8.290 nan 0.000 0.502 219 R N -1.074 119.507 120.500 0.134 0.000 2.560 219 R HA 0.573 4.914 4.340 0.001 0.000 0.270 219 R C 1.352 177.771 176.300 0.199 0.000 1.074 219 R CA -0.459 55.690 56.100 0.082 0.000 1.140 219 R CB 0.551 30.777 30.300 -0.122 0.000 1.073 219 R HN 0.205 nan 8.270 nan 0.000 0.527 220 L N 1.223 122.517 121.223 0.118 0.000 2.640 220 L HA 0.073 4.414 4.340 0.001 0.000 0.230 220 L C 0.411 177.288 176.870 0.012 0.000 1.123 220 L CA 0.165 55.024 54.840 0.032 0.000 0.900 220 L CB 0.023 42.107 42.059 0.041 0.000 1.146 220 L HN 0.690 nan 8.230 nan 0.000 0.484 221 D N -0.805 119.652 120.400 0.095 0.000 2.462 221 D HA 0.101 4.741 4.640 0.001 0.000 0.221 221 D C 0.882 177.195 176.300 0.021 0.000 1.173 221 D CA -0.167 53.888 54.000 0.091 0.000 0.831 221 D CB 0.050 40.941 40.800 0.151 0.000 1.001 221 D HN 0.014 nan 8.370 nan 0.000 0.499 222 G N -0.124 108.679 108.800 0.004 0.000 2.651 222 G HA2 0.380 4.341 3.960 0.001 0.000 0.260 222 G HA3 0.380 4.341 3.960 0.001 0.000 0.260 222 G C 1.005 175.778 174.900 -0.211 0.000 1.216 222 G CA -0.165 44.799 45.100 -0.226 0.000 0.913 222 G HN 0.191 nan 8.290 nan 0.000 0.535 223 A N -0.498 122.185 122.820 -0.227 0.000 2.066 223 A HA 0.299 4.619 4.320 0.001 0.000 0.218 223 A C 0.978 178.504 177.584 -0.096 0.000 1.157 223 A CA 0.590 52.543 52.037 -0.141 0.000 0.670 223 A CB -0.233 18.694 19.000 -0.121 0.000 0.804 223 A HN 0.418 nan 8.150 nan 0.000 0.453 224 L N -1.000 120.173 121.223 -0.083 0.000 2.356 224 L HA 0.531 4.871 4.340 0.001 0.000 0.277 224 L C -1.037 175.773 176.870 -0.100 0.000 0.996 224 L CA -0.653 54.146 54.840 -0.067 0.000 0.822 224 L CB 1.933 43.976 42.059 -0.027 0.000 1.256 224 L HN 0.149 nan 8.230 nan 0.000 0.413 225 C N 1.860 121.057 119.300 -0.171 0.000 2.833 225 C HA 0.351 4.812 4.460 0.001 0.000 0.383 225 C C 0.831 175.600 174.990 -0.368 0.000 1.058 225 C CA -0.460 58.328 59.018 -0.384 0.000 1.259 225 C CB 1.054 28.514 27.740 -0.468 0.000 1.726 225 C HN 0.914 nan 8.230 nan 0.000 0.484 226 S N 3.391 118.914 115.700 -0.294 0.000 2.583 226 S HA 0.406 4.877 4.470 0.001 0.000 0.239 226 S C -0.272 174.322 174.600 -0.010 0.000 0.966 226 S CA -0.256 57.887 58.200 -0.095 0.000 0.973 226 S CB -0.410 62.805 63.200 0.023 0.000 0.794 226 S HN 1.072 nan 8.310 nan 0.000 0.463 227 Y N -1.302 118.990 120.300 -0.013 0.000 2.689 227 Y HA 0.833 5.383 4.550 0.001 0.000 0.333 227 Y C -0.356 175.543 175.900 -0.002 0.000 1.190 227 Y CA -1.055 57.039 58.100 -0.010 0.000 1.063 227 Y CB 0.456 38.904 38.460 -0.020 0.000 1.294 227 Y HN 0.087 nan 8.280 nan 0.000 0.466 228 T N -2.969 111.739 114.554 0.256 0.000 2.940 228 T HA 0.316 4.667 4.350 0.001 0.000 0.288 228 T C 0.621 175.432 174.700 0.184 0.000 1.045 228 T CA -0.212 61.973 62.100 0.141 0.000 1.018 228 T CB 1.963 70.883 68.868 0.086 0.000 1.151 228 T HN 0.839 nan 8.240 nan 0.000 0.529 229 E N 0.972 121.239 120.200 0.112 0.000 2.086 229 E HA -0.250 4.101 4.350 0.001 0.000 0.200 229 E C 1.967 178.619 176.600 0.086 0.000 1.012 229 E CA 2.201 58.658 56.400 0.096 0.000 0.812 229 E CB -0.312 29.423 29.700 0.058 0.000 0.743 229 E HN 0.780 nan 8.360 nan 0.000 0.453 230 K N -0.128 120.316 120.400 0.073 0.000 2.057 230 K HA -0.170 4.151 4.320 0.001 0.000 0.207 230 K C 1.625 178.265 176.600 0.067 0.000 1.049 230 K CA 1.777 58.099 56.287 0.058 0.000 0.931 230 K CB -0.161 32.366 32.500 0.046 0.000 0.714 230 K HN 0.096 nan 8.250 nan 0.000 0.440 231 D N 0.920 121.372 120.400 0.087 0.000 2.097 231 D HA -0.202 4.439 4.640 0.001 0.000 0.195 231 D C 1.777 178.106 176.300 0.048 0.000 0.989 231 D CA 1.309 55.353 54.000 0.074 0.000 0.827 231 D CB -0.140 40.725 40.800 0.108 0.000 0.966 231 D HN 0.386 nan 8.370 nan 0.000 0.456 232 K N 0.530 120.968 120.400 0.063 0.000 2.002 232 K HA -0.189 4.131 4.320 0.001 0.000 0.209 232 K C 2.015 178.669 176.600 0.090 0.000 1.048 232 K CA 1.143 57.459 56.287 0.047 0.000 0.930 232 K CB 0.098 32.657 32.500 0.098 0.000 0.714 232 K HN -0.100 nan 8.250 nan 0.000 0.438 233 Q N 0.337 120.177 119.800 0.067 0.000 2.112 233 Q HA -0.159 4.182 4.340 0.001 0.000 0.206 233 Q C 2.187 178.210 176.000 0.039 0.000 0.987 233 Q CA 1.851 57.677 55.803 0.038 0.000 0.858 233 Q CB -0.573 28.177 28.738 0.022 0.000 0.905 233 Q HN 0.515 nan 8.270 nan 0.000 0.420 234 A N -0.086 122.772 122.820 0.063 0.000 1.902 234 A HA -0.216 4.104 4.320 0.001 0.000 0.217 234 A C 2.020 179.673 177.584 0.115 0.000 1.181 234 A CA 1.502 53.582 52.037 0.072 0.000 0.623 234 A CB -0.870 18.176 19.000 0.077 0.000 0.818 234 A HN 0.421 nan 8.150 nan 0.000 0.443 235 Y N 0.612 120.920 120.300 0.014 0.000 2.145 235 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 235 Y C 1.955 177.890 175.900 0.058 0.000 1.145 235 Y CA 1.764 59.900 58.100 0.059 0.000 1.148 235 Y CB -0.348 38.113 38.460 0.001 0.000 0.981 235 Y HN 0.216 nan 8.280 nan 0.000 0.507 236 L N -0.228 120.963 121.223 -0.054 0.000 2.083 236 L HA -0.178 4.163 4.340 0.001 0.000 0.209 236 L C 2.432 179.204 176.870 -0.164 0.000 1.083 236 L CA 1.335 56.078 54.840 -0.162 0.000 0.752 236 L CB -0.580 41.447 42.059 -0.054 0.000 0.899 236 L HN 0.178 nan 8.230 nan 0.000 0.433 237 E N 0.467 120.610 120.200 -0.094 0.000 2.110 237 E HA -0.189 4.162 4.350 0.001 0.000 0.193 237 E C 2.317 178.870 176.600 -0.078 0.000 0.988 237 E CA 1.395 57.750 56.400 -0.076 0.000 0.804 237 E CB -0.146 29.522 29.700 -0.053 0.000 0.745 237 E HN 0.478 nan 8.360 nan 0.000 0.458 238 A N 1.443 124.203 122.820 -0.101 0.000 1.930 238 A HA -0.027 4.294 4.320 0.001 0.000 0.217 238 A C 2.418 179.688 177.584 -0.525 0.000 1.175 238 A CA 1.770 53.744 52.037 -0.106 0.000 0.627 238 A CB -0.463 18.619 19.000 0.136 0.000 0.815 238 A HN 0.258 nan 8.150 nan 0.000 0.443 239 A N -1.312 120.934 122.820 -0.956 0.000 1.877 239 A HA -0.133 4.187 4.320 0.001 0.000 0.216 239 A C 2.129 179.271 177.584 -0.736 0.000 1.186 239 A CA 1.655 52.740 52.037 -1.585 0.000 0.620 239 A CB -0.912 17.442 19.000 -1.076 0.000 0.822 239 A HN 0.684 nan 8.150 nan 0.000 0.443 240 Y N 0.549 120.557 120.300 -0.486 0.000 2.081 240 Y HA -0.202 4.349 4.550 0.001 0.000 0.280 240 Y C 2.705 178.460 175.900 -0.241 0.000 1.163 240 Y CA 1.886 59.811 58.100 -0.291 0.000 1.135 240 Y CB -0.471 37.870 38.460 -0.199 0.000 0.970 240 Y HN 0.313 nan 8.280 nan 0.000 0.498 241 A N 0.007 122.811 122.820 -0.027 0.000 2.076 241 A HA -0.079 4.241 4.320 0.001 0.000 0.220 241 A C 2.093 179.598 177.584 -0.132 0.000 1.160 241 A CA 1.544 53.556 52.037 -0.042 0.000 0.653 241 A CB -1.258 17.746 19.000 0.007 0.000 0.801 241 A HN 0.577 nan 8.150 nan 0.000 0.455 242 A N -2.019 120.661 122.820 -0.234 0.000 2.278 242 A HA 0.442 4.763 4.320 0.001 0.000 0.212 242 A C 1.636 179.101 177.584 -0.198 0.000 1.213 242 A CA 1.079 53.013 52.037 -0.172 0.000 0.840 242 A CB -0.804 18.135 19.000 -0.102 0.000 0.866 242 A HN 1.793 nan 8.150 nan 0.000 0.489 243 G N -1.769 106.858 108.800 -0.289 0.000 2.179 243 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 243 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 243 G C 0.158 174.878 174.900 -0.299 0.000 0.990 243 G CA -0.021 44.910 45.100 -0.280 0.000 0.646 243 G HN 0.733 nan 8.290 nan 0.000 0.517 244 V N 1.615 121.326 119.914 -0.339 0.000 2.555 244 V HA 0.514 4.634 4.120 0.001 0.000 0.286 244 V C 1.342 177.291 176.094 -0.241 0.000 1.044 244 V CA -0.030 62.114 62.300 -0.261 0.000 1.026 244 V CB 1.470 33.116 31.823 -0.295 0.000 0.981 244 V HN 0.294 nan 8.190 nan 0.000 0.480 245 R N 2.598 123.009 120.500 -0.149 0.000 2.453 245 R HA 0.255 4.595 4.340 0.001 0.000 0.233 245 R C 0.088 176.367 176.300 -0.036 0.000 0.895 245 R CA 0.073 56.122 56.100 -0.085 0.000 1.028 245 R CB 0.286 30.529 30.300 -0.095 0.000 1.255 245 R HN 0.907 nan 8.270 nan 0.000 0.571 246 N N 0.026 118.701 118.700 -0.042 0.000 2.927 246 N HA 0.302 5.042 4.740 0.001 0.000 0.248 246 N C -1.125 174.380 175.510 -0.008 0.000 1.443 246 N CA -0.650 52.387 53.050 -0.022 0.000 0.870 246 N CB 1.308 39.781 38.487 -0.023 0.000 1.444 246 N HN -0.136 nan 8.380 nan 0.000 0.519 247 I N -0.127 120.448 120.570 0.010 0.000 2.533 247 I HA 0.488 4.659 4.170 0.001 0.000 0.290 247 I C -0.601 175.542 176.117 0.044 0.000 1.056 247 I CA -0.533 60.787 61.300 0.034 0.000 1.057 247 I CB 1.977 40.003 38.000 0.043 0.000 1.240 247 I HN 0.812 nan 8.210 nan 0.000 0.423 248 E N 4.787 125.018 120.200 0.051 0.000 2.310 248 E HA 0.568 4.919 4.350 0.001 0.000 0.243 248 E C -0.744 175.895 176.600 0.066 0.000 1.027 248 E CA -0.774 55.660 56.400 0.056 0.000 0.887 248 E CB 1.325 31.041 29.700 0.025 0.000 1.828 248 E HN 0.467 nan 8.360 nan 0.000 0.456 249 M N -0.670 118.963 119.600 0.055 0.000 2.289 249 M HA 0.321 4.802 4.480 0.001 0.000 0.335 249 M C -0.044 176.271 176.300 0.024 0.000 0.961 249 M CA 0.246 55.582 55.300 0.061 0.000 1.018 249 M CB 0.738 33.386 32.600 0.080 0.000 1.678 249 M HN 0.495 nan 8.290 nan 0.000 0.589 250 E N -0.662 119.523 120.200 -0.024 0.000 2.541 250 E HA 0.072 4.423 4.350 0.001 0.000 0.219 250 E C 1.765 178.298 176.600 -0.112 0.000 0.922 250 E CA 0.443 56.776 56.400 -0.112 0.000 1.095 250 E CB 0.447 29.988 29.700 -0.266 0.000 1.112 250 E HN 0.308 nan 8.360 nan 0.000 0.516 251 S N 0.261 115.928 115.700 -0.056 0.000 2.423 251 S HA -0.193 4.278 4.470 0.001 0.000 0.231 251 S C 2.062 176.688 174.600 0.043 0.000 1.014 251 S CA 1.317 59.519 58.200 0.003 0.000 0.965 251 S CB -0.395 62.811 63.200 0.009 0.000 0.785 251 S HN 0.242 nan 8.310 nan 0.000 0.495 252 S N 1.469 117.159 115.700 -0.017 0.000 2.345 252 S HA -0.022 4.448 4.470 0.001 0.000 0.220 252 S C 1.902 176.300 174.600 -0.338 0.000 1.031 252 S CA 0.933 59.099 58.200 -0.056 0.000 0.996 252 S CB -1.179 62.086 63.200 0.108 0.000 0.882 252 S HN 0.430 nan 8.310 nan 0.000 0.445 253 V N 0.953 120.490 119.914 -0.628 0.000 2.515 253 V HA -0.014 4.106 4.120 0.001 0.000 0.250 253 V C 1.967 177.806 176.094 -0.424 0.000 1.058 253 V CA 1.834 63.561 62.300 -0.955 0.000 1.064 253 V CB -0.862 30.423 31.823 -0.896 0.000 0.675 253 V HN 0.524 nan 8.190 nan 0.000 0.461 254 F N 1.735 121.467 119.950 -0.364 0.000 2.043 254 F HA -0.171 4.357 4.527 0.001 0.000 0.297 254 F C 2.292 177.965 175.800 -0.211 0.000 1.121 254 F CA 2.391 60.234 58.000 -0.261 0.000 1.199 254 F CB -1.016 37.854 39.000 -0.217 0.000 0.968 254 F HN 0.196 nan 8.300 nan 0.000 0.478 255 A N 0.625 123.316 122.820 -0.215 0.000 1.873 255 A HA -0.147 4.173 4.320 0.001 0.000 0.218 255 A C 2.451 179.881 177.584 -0.256 0.000 1.193 255 A CA 2.444 54.334 52.037 -0.246 0.000 0.629 255 A CB -1.748 17.216 19.000 -0.059 0.000 0.826 255 A HN 0.632 nan 8.150 nan 0.000 0.447 256 A N -0.960 121.727 122.820 -0.221 0.000 1.883 256 A HA -0.166 4.155 4.320 0.001 0.000 0.217 256 A C 2.309 179.776 177.584 -0.194 0.000 1.186 256 A CA 2.020 53.960 52.037 -0.161 0.000 0.624 256 A CB -0.500 18.428 19.000 -0.122 0.000 0.822 256 A HN 0.541 nan 8.150 nan 0.000 0.444 257 M N -1.494 117.939 119.600 -0.278 0.000 2.288 257 M HA -0.102 4.378 4.480 0.001 0.000 0.266 257 M C 2.249 178.378 176.300 -0.286 0.000 1.072 257 M CA 0.836 55.972 55.300 -0.275 0.000 1.132 257 M CB -0.362 32.036 32.600 -0.336 0.000 1.386 257 M HN 0.582 nan 8.290 nan 0.000 0.432 258 C N 0.104 119.181 119.300 -0.372 0.000 2.446 258 C HA -0.101 4.360 4.460 0.001 0.000 0.277 258 C C 3.135 177.979 174.990 -0.244 0.000 1.275 258 C CA 1.508 60.306 59.018 -0.366 0.000 1.727 258 C CB -0.980 26.409 27.740 -0.586 0.000 2.010 258 C HN 0.655 nan 8.230 nan 0.000 0.486 259 S N 1.982 117.554 115.700 -0.212 0.000 2.371 259 S HA -0.054 4.417 4.470 0.001 0.000 0.224 259 S C 2.086 176.619 174.600 -0.111 0.000 1.029 259 S CA 1.254 59.371 58.200 -0.138 0.000 0.978 259 S CB -0.765 62.371 63.200 -0.108 0.000 0.833 259 S HN 0.597 nan 8.310 nan 0.000 0.466 260 A N 0.671 123.423 122.820 -0.114 0.000 1.958 260 A HA -0.152 4.169 4.320 0.001 0.000 0.221 260 A C 2.167 179.690 177.584 -0.101 0.000 1.178 260 A CA 1.777 53.757 52.037 -0.094 0.000 0.642 260 A CB -1.397 17.547 19.000 -0.092 0.000 0.816 260 A HN 0.720 nan 8.150 nan 0.000 0.453 261 C N -1.499 117.724 119.300 -0.127 0.000 2.780 261 C HA 0.522 4.983 4.460 0.001 0.000 0.287 261 C C 1.749 176.682 174.990 -0.094 0.000 1.288 261 C CA -0.046 58.901 59.018 -0.119 0.000 1.713 261 C CB -0.987 26.663 27.740 -0.151 0.000 1.955 261 C HN 1.182 nan 8.230 nan 0.000 0.613 262 G N 0.920 109.667 108.800 -0.089 0.000 2.137 262 G HA2 -0.208 3.753 3.960 0.001 0.000 0.237 262 G HA3 -0.208 3.753 3.960 0.001 0.000 0.237 262 G C -0.357 174.500 174.900 -0.070 0.000 1.002 262 G CA -0.183 44.878 45.100 -0.065 0.000 0.702 262 G HN 0.410 nan 8.290 nan 0.000 0.515 263 L N 0.057 121.218 121.223 -0.102 0.000 2.325 263 L HA 0.595 4.936 4.340 0.001 0.000 0.279 263 L C 0.564 177.373 176.870 -0.101 0.000 1.054 263 L CA -0.526 54.253 54.840 -0.102 0.000 0.804 263 L CB 1.492 43.471 42.059 -0.134 0.000 1.200 263 L HN 0.191 nan 8.230 nan 0.000 0.436 264 Q N 2.280 122.043 119.800 -0.062 0.000 2.361 264 Q HA 0.635 4.976 4.340 0.001 0.000 0.250 264 Q C -0.424 175.556 176.000 -0.033 0.000 1.023 264 Q CA 0.016 55.796 55.803 -0.038 0.000 0.915 264 Q CB 1.204 29.945 28.738 0.004 0.000 1.238 264 Q HN 0.682 nan 8.270 nan 0.000 0.451 265 A N 1.904 124.681 122.820 -0.073 0.000 2.340 265 A HA 0.936 5.257 4.320 0.001 0.000 0.331 265 A C -0.899 176.708 177.584 0.038 0.000 1.140 265 A CA -0.398 51.599 52.037 -0.065 0.000 0.801 265 A CB 1.346 20.131 19.000 -0.357 0.000 1.234 265 A HN 0.695 nan 8.150 nan 0.000 0.469 266 A N 0.686 123.604 122.820 0.164 0.000 2.556 266 A HA 0.750 5.070 4.320 0.001 0.000 0.294 266 A C -1.348 176.344 177.584 0.180 0.000 1.091 266 A CA -0.482 51.626 52.037 0.118 0.000 0.704 266 A CB 1.481 20.477 19.000 -0.008 0.000 1.300 266 A HN 1.346 nan 8.150 nan 0.000 0.406 267 V N 0.863 120.817 119.914 0.068 0.000 2.531 267 V HA 0.557 4.677 4.120 0.001 0.000 0.301 267 V C -0.823 175.241 176.094 -0.051 0.000 1.034 267 V CA -0.512 61.770 62.300 -0.030 0.000 0.865 267 V CB 1.619 33.425 31.823 -0.029 0.000 0.995 267 V HN 0.693 nan 8.190 nan 0.000 0.424 268 V N 3.803 123.669 119.914 -0.080 0.000 2.357 268 V HA 0.385 4.505 4.120 0.001 0.000 0.281 268 V C -0.310 175.737 176.094 -0.078 0.000 1.015 268 V CA -0.311 61.950 62.300 -0.066 0.000 0.827 268 V CB 1.269 33.058 31.823 -0.056 0.000 1.018 268 V HN 0.975 nan 8.190 nan 0.000 0.432 269 C N 4.057 123.314 119.300 -0.071 0.000 2.456 269 C HA 0.706 5.167 4.460 0.001 0.000 0.325 269 C C 0.402 175.338 174.990 -0.090 0.000 1.217 269 C CA -0.669 58.304 59.018 -0.075 0.000 1.687 269 C CB 1.796 29.501 27.740 -0.059 0.000 2.270 269 C HN 0.664 nan 8.230 nan 0.000 0.499 270 V N 3.568 123.418 119.914 -0.106 0.000 2.644 270 V HA 0.635 4.756 4.120 0.001 0.000 0.295 270 V C 0.501 176.531 176.094 -0.106 0.000 1.053 270 V CA 0.142 62.355 62.300 -0.145 0.000 0.987 270 V CB 2.143 33.858 31.823 -0.180 0.000 1.006 270 V HN 1.067 nan 8.190 nan 0.000 0.472 271 T N 4.421 118.892 114.554 -0.140 0.000 2.882 271 T HA 0.497 4.848 4.350 0.001 0.000 0.287 271 T C 0.518 175.166 174.700 -0.086 0.000 0.992 271 T CA -0.586 61.458 62.100 -0.093 0.000 1.076 271 T CB 1.288 70.103 68.868 -0.089 0.000 0.961 271 T HN 0.509 nan 8.240 nan 0.000 0.490 272 L N 1.915 123.139 121.223 0.003 0.000 2.701 272 L HA 0.465 4.805 4.340 0.001 0.000 0.238 272 L C 0.268 177.195 176.870 0.095 0.000 1.106 272 L CA -0.190 54.706 54.840 0.093 0.000 0.898 272 L CB -0.005 42.115 42.059 0.101 0.000 1.188 272 L HN 0.692 nan 8.230 nan 0.000 0.508 273 L N -4.631 116.617 121.223 0.042 0.000 2.838 273 L HA 0.571 4.912 4.340 0.001 0.000 0.266 273 L C -1.510 175.368 176.870 0.013 0.000 1.040 273 L CA -0.942 53.922 54.840 0.041 0.000 0.906 273 L CB 1.756 43.844 42.059 0.048 0.000 1.501 273 L HN -0.290 nan 8.230 nan 0.000 0.407 274 N N 0.999 119.705 118.700 0.010 0.000 2.457 274 N HA 0.366 5.106 4.740 0.001 0.000 0.250 274 N C 0.391 175.900 175.510 -0.002 0.000 0.982 274 N CA -0.541 52.508 53.050 -0.003 0.000 0.941 274 N CB 1.208 39.689 38.487 -0.011 0.000 1.120 274 N HN 0.633 nan 8.380 nan 0.000 0.505 275 R N 2.961 123.459 120.500 -0.003 0.000 2.237 275 R HA 0.022 4.362 4.340 0.001 0.000 0.219 275 R C 1.123 177.418 176.300 -0.009 0.000 1.080 275 R CA 0.532 56.631 56.100 -0.002 0.000 0.995 275 R CB -0.193 30.107 30.300 -0.001 0.000 0.875 275 R HN 0.629 nan 8.270 nan 0.000 0.462 276 L N 0.494 121.701 121.223 -0.027 0.000 2.465 276 L HA -0.056 4.284 4.340 0.001 0.000 0.224 276 L C 1.141 177.993 176.870 -0.029 0.000 1.145 276 L CA 0.998 55.813 54.840 -0.043 0.000 0.834 276 L CB -0.131 41.875 42.059 -0.089 0.000 0.944 276 L HN 0.125 nan 8.230 nan 0.000 0.451 277 E N -0.065 120.125 120.200 -0.017 0.000 2.499 277 E HA 0.306 4.656 4.350 0.001 0.000 0.199 277 E C 0.662 177.265 176.600 0.006 0.000 1.016 277 E CA 0.198 56.593 56.400 -0.007 0.000 0.933 277 E CB 0.642 30.339 29.700 -0.005 0.000 1.050 277 E HN 0.395 nan 8.360 nan 0.000 0.462 278 G N 1.120 109.926 108.800 0.010 0.000 2.525 278 G HA2 -0.167 3.794 3.960 0.001 0.000 0.685 278 G HA3 -0.167 3.794 3.960 0.001 0.000 0.685 278 G C -0.510 174.402 174.900 0.020 0.000 1.290 278 G CA -0.595 44.517 45.100 0.019 0.000 0.915 278 G HN 0.083 nan 8.290 nan 0.000 0.548 279 D N -0.103 120.313 120.400 0.025 0.000 2.407 279 D HA 0.180 4.821 4.640 0.001 0.000 0.208 279 D C 0.961 177.283 176.300 0.036 0.000 1.083 279 D CA 0.736 54.748 54.000 0.020 0.000 0.844 279 D CB 0.719 41.530 40.800 0.019 0.000 0.967 279 D HN 0.510 nan 8.370 nan 0.000 0.506 280 Q N 0.176 120.002 119.800 0.043 0.000 2.433 280 Q HA 0.469 4.809 4.340 0.001 0.000 0.279 280 Q C -0.906 175.124 176.000 0.050 0.000 1.105 280 Q CA -0.727 55.109 55.803 0.054 0.000 0.815 280 Q CB 2.323 31.096 28.738 0.058 0.000 1.403 280 Q HN -0.044 nan 8.270 nan 0.000 0.435 281 I N 2.374 122.977 120.570 0.055 0.000 2.322 281 I HA 0.069 4.240 4.170 0.001 0.000 0.292 281 I C 0.607 176.750 176.117 0.043 0.000 1.060 281 I CA 0.072 61.405 61.300 0.056 0.000 1.309 281 I CB 1.263 39.299 38.000 0.060 0.000 1.415 281 I HN 0.668 nan 8.210 nan 0.000 0.492 282 S N 2.825 118.551 115.700 0.044 0.000 2.439 282 S HA -0.012 4.459 4.470 0.001 0.000 0.224 282 S C 0.945 175.558 174.600 0.023 0.000 1.029 282 S CA 0.049 58.268 58.200 0.032 0.000 0.946 282 S CB 0.119 63.339 63.200 0.033 0.000 0.797 282 S HN 0.700 nan 8.310 nan 0.000 0.504 283 S N 3.540 119.259 115.700 0.031 0.000 2.558 283 S HA 0.129 4.599 4.470 0.001 0.000 0.291 283 S C -2.243 172.332 174.600 -0.042 0.000 1.306 283 S CA -0.691 57.505 58.200 -0.006 0.000 1.056 283 S CB -0.068 63.122 63.200 -0.017 0.000 0.836 283 S HN 0.212 nan 8.310 nan 0.000 0.504 284 P HA 0.164 nan 4.420 nan 0.000 0.271 284 P C 0.965 178.211 177.300 -0.091 0.000 1.233 284 P CA -0.522 62.540 63.100 -0.062 0.000 0.789 284 P CB 0.504 32.169 31.700 -0.059 0.000 0.951 285 R N 2.023 122.483 120.500 -0.066 0.000 2.083 285 R HA -0.141 4.199 4.340 0.001 0.000 0.237 285 R C 1.647 177.890 176.300 -0.093 0.000 1.137 285 R CA 1.759 57.819 56.100 -0.068 0.000 0.951 285 R CB -1.434 28.841 30.300 -0.043 0.000 0.851 285 R HN 0.652 nan 8.270 nan 0.000 0.434 286 N N 1.011 119.657 118.700 -0.089 0.000 2.223 286 N HA -0.107 4.634 4.740 0.001 0.000 0.185 286 N C 1.840 177.257 175.510 -0.156 0.000 1.016 286 N CA 1.312 54.305 53.050 -0.095 0.000 0.863 286 N CB -0.613 37.833 38.487 -0.068 0.000 0.983 286 N HN 0.039 nan 8.380 nan 0.000 0.429 287 V N 1.801 121.583 119.914 -0.220 0.000 2.358 287 V HA -0.118 4.002 4.120 0.001 0.000 0.246 287 V C 2.675 178.362 176.094 -0.680 0.000 1.047 287 V CA 1.001 63.052 62.300 -0.415 0.000 1.035 287 V CB -0.604 30.981 31.823 -0.397 0.000 0.658 287 V HN 0.166 nan 8.190 nan 0.000 0.452 288 L N 0.232 121.183 121.223 -0.453 0.000 2.046 288 L HA -0.174 4.166 4.340 0.001 0.000 0.208 288 L C 2.728 179.492 176.870 -0.176 0.000 1.077 288 L CA 1.911 56.564 54.840 -0.311 0.000 0.747 288 L CB -0.629 41.355 42.059 -0.125 0.000 0.896 288 L HN 0.446 nan 8.230 nan 0.000 0.432 289 S N -0.600 115.012 115.700 -0.146 0.000 2.383 289 S HA -0.161 4.310 4.470 0.001 0.000 0.227 289 S C 1.905 176.468 174.600 -0.062 0.000 1.026 289 S CA 1.043 59.195 58.200 -0.079 0.000 0.981 289 S CB -0.084 63.077 63.200 -0.066 0.000 0.818 289 S HN 0.348 nan 8.310 nan 0.000 0.472 290 E N 0.372 120.512 120.200 -0.101 0.000 2.107 290 E HA -0.046 4.305 4.350 0.001 0.000 0.191 290 E C 1.855 178.495 176.600 0.067 0.000 0.982 290 E CA 0.885 57.267 56.400 -0.030 0.000 0.809 290 E CB -0.547 29.137 29.700 -0.028 0.000 0.756 290 E HN 0.646 nan 8.360 nan 0.000 0.459 291 Y N 1.683 121.945 120.300 -0.064 0.000 2.165 291 Y HA -0.156 4.394 4.550 0.001 0.000 0.286 291 Y C 2.372 178.202 175.900 -0.117 0.000 1.155 291 Y CA 0.772 58.809 58.100 -0.106 0.000 1.164 291 Y CB -0.894 37.518 38.460 -0.081 0.000 0.978 291 Y HN 0.087 nan 8.280 nan 0.000 0.513 292 Q N 0.217 120.067 119.800 0.084 0.000 2.181 292 Q HA -0.214 4.126 4.340 0.001 0.000 0.205 292 Q C 1.899 177.898 176.000 -0.001 0.000 0.980 292 Q CA 1.357 57.175 55.803 0.024 0.000 0.862 292 Q CB -0.335 28.408 28.738 0.009 0.000 0.905 292 Q HN 0.664 nan 8.270 nan 0.000 0.429 293 Q N -0.479 119.321 119.800 -0.000 0.000 2.424 293 Q HA 0.029 4.369 4.340 0.001 0.000 0.204 293 Q C 1.898 177.882 176.000 -0.026 0.000 0.933 293 Q CA -0.028 55.778 55.803 0.004 0.000 0.929 293 Q CB 0.236 28.984 28.738 0.017 0.000 1.037 293 Q HN 0.283 nan 8.270 nan 0.000 0.511 294 R N 0.534 120.954 120.500 -0.132 0.000 2.080 294 R HA -0.134 4.206 4.340 0.001 0.000 0.236 294 R C -0.712 175.451 176.300 -0.227 0.000 1.137 294 R CA 1.445 57.316 56.100 -0.380 0.000 0.943 294 R CB -1.286 28.508 30.300 -0.844 0.000 0.846 294 R HN 0.195 nan 8.270 nan 0.000 0.431 295 P HA -0.218 nan 4.420 nan 0.000 0.215 295 P C 1.179 178.521 177.300 0.071 0.000 1.153 295 P CA 1.275 64.350 63.100 -0.041 0.000 0.853 295 P CB -0.074 31.587 31.700 -0.065 0.000 0.788 296 Q N -0.129 119.736 119.800 0.109 0.000 2.061 296 Q HA -0.289 4.051 4.340 0.001 0.000 0.204 296 Q C 2.377 178.529 176.000 0.253 0.000 0.984 296 Q CA 1.780 57.745 55.803 0.271 0.000 0.846 296 Q CB -0.330 28.539 28.738 0.218 0.000 0.902 296 Q HN -0.130 nan 8.270 nan 0.000 0.421 297 R N 0.425 121.033 120.500 0.179 0.000 2.094 297 R HA -0.191 4.150 4.340 0.001 0.000 0.239 297 R C 2.169 178.639 176.300 0.284 0.000 1.137 297 R CA 1.842 58.070 56.100 0.212 0.000 0.943 297 R CB -1.110 29.336 30.300 0.243 0.000 0.850 297 R HN 0.437 nan 8.270 nan 0.000 0.433 298 L N -0.184 121.233 121.223 0.323 0.000 1.994 298 L HA -0.091 4.249 4.340 0.001 0.000 0.208 298 L C 2.190 179.264 176.870 0.340 0.000 1.071 298 L CA 1.734 56.773 54.840 0.332 0.000 0.745 298 L CB -0.643 41.604 42.059 0.314 0.000 0.892 298 L HN 0.133 nan 8.230 nan 0.000 0.431 299 V N -0.364 119.729 119.914 0.298 0.000 2.358 299 V HA -0.215 3.905 4.120 0.001 0.000 0.246 299 V C 2.682 179.028 176.094 0.421 0.000 1.047 299 V CA 1.612 64.114 62.300 0.337 0.000 1.035 299 V CB -0.972 30.980 31.823 0.215 0.000 0.658 299 V HN 0.709 nan 8.190 nan 0.000 0.452 300 S N -0.438 115.492 115.700 0.382 0.000 2.383 300 S HA -0.262 4.208 4.470 0.001 0.000 0.227 300 S C 1.990 176.652 174.600 0.104 0.000 1.026 300 S CA 1.574 59.858 58.200 0.140 0.000 0.981 300 S CB -0.813 62.342 63.200 -0.075 0.000 0.818 300 S HN 0.626 nan 8.310 nan 0.000 0.472 301 Y N 2.003 122.353 120.300 0.084 0.000 2.145 301 Y HA -0.132 4.419 4.550 0.001 0.000 0.286 301 Y C 2.078 178.011 175.900 0.055 0.000 1.145 301 Y CA 1.634 59.767 58.100 0.055 0.000 1.148 301 Y CB -0.791 37.717 38.460 0.079 0.000 0.981 301 Y HN 0.281 nan 8.280 nan 0.000 0.507 302 F N 0.406 120.396 119.950 0.067 0.000 2.120 302 F HA -0.279 4.248 4.527 0.001 0.000 0.300 302 F C 1.967 177.642 175.800 -0.208 0.000 1.095 302 F CA 2.096 60.073 58.000 -0.039 0.000 1.249 302 F CB -0.629 38.415 39.000 0.073 0.000 0.995 302 F HN 0.089 nan 8.300 nan 0.000 0.480 303 I N 0.396 120.773 120.570 -0.322 0.000 2.252 303 I HA -0.283 3.888 4.170 0.001 0.000 0.245 303 I C 2.594 178.362 176.117 -0.582 0.000 1.102 303 I CA 1.525 62.387 61.300 -0.731 0.000 1.385 303 I CB -0.616 37.066 38.000 -0.530 0.000 1.064 303 I HN 0.141 nan 8.210 nan 0.000 0.414 304 K N 1.610 121.782 120.400 -0.381 0.000 2.063 304 K HA -0.279 4.042 4.320 0.001 0.000 0.208 304 K C 2.211 178.594 176.600 -0.362 0.000 1.048 304 K CA 1.768 57.864 56.287 -0.318 0.000 0.928 304 K CB -0.072 32.273 32.500 -0.258 0.000 0.713 304 K HN 0.148 nan 8.250 nan 0.000 0.442 305 K N 0.711 120.817 120.400 -0.491 0.000 2.009 305 K HA -0.169 4.151 4.320 0.001 0.000 0.210 305 K C 1.968 178.363 176.600 -0.341 0.000 1.049 305 K CA 1.582 57.609 56.287 -0.433 0.000 0.929 305 K CB 0.038 32.244 32.500 -0.490 0.000 0.714 305 K HN -0.043 nan 8.250 nan 0.000 0.440 306 K N 0.706 120.826 120.400 -0.466 0.000 2.103 306 K HA -0.121 4.199 4.320 0.001 0.000 0.207 306 K C 1.973 178.494 176.600 -0.132 0.000 1.048 306 K CA 1.202 57.304 56.287 -0.308 0.000 0.930 306 K CB -0.200 32.086 32.500 -0.358 0.000 0.716 306 K HN 0.326 nan 8.250 nan 0.000 0.444 307 L N 0.534 121.656 121.223 -0.168 0.000 2.591 307 L HA 0.038 4.379 4.340 0.001 0.000 0.228 307 L C 1.528 178.356 176.870 -0.071 0.000 1.133 307 L CA 0.168 54.970 54.840 -0.064 0.000 0.880 307 L CB 0.096 42.120 42.059 -0.058 0.000 1.033 307 L HN -0.032 nan 8.230 nan 0.000 0.450 308 S N -0.117 115.519 115.700 -0.108 0.000 2.517 308 S HA -0.008 4.463 4.470 0.001 0.000 0.214 308 S C 1.620 176.182 174.600 -0.063 0.000 0.991 308 S CA 0.197 58.346 58.200 -0.085 0.000 0.906 308 S CB 0.172 63.306 63.200 -0.109 0.000 0.789 308 S HN 0.472 nan 8.310 nan 0.000 0.513 309 K N 0.863 121.226 120.400 -0.063 0.000 2.358 309 K HA 0.499 4.819 4.320 0.001 0.000 0.200 309 K C 0.586 177.175 176.600 -0.018 0.000 1.030 309 K CA -0.091 56.172 56.287 -0.039 0.000 1.097 309 K CB 0.340 32.813 32.500 -0.044 0.000 0.862 309 K HN 0.159 nan 8.250 nan 0.000 0.534 310 A N 0.000 122.813 122.820 -0.011 0.000 2.254 310 A HA 0.000 4.321 4.320 0.001 0.000 0.244 310 A CA 0.000 52.041 52.037 0.006 0.000 0.836 310 A CB 0.000 19.016 19.000 0.027 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486