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 1boz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE GRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.088 176.094 -0.010 0.000 1.182 1 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 2 G N 2.138 110.929 108.800 -0.015 0.000 2.803 2 G HA2 0.355 4.305 3.960 -0.018 0.000 0.177 2 G HA3 0.355 4.305 3.960 -0.018 0.000 0.177 2 G C 0.393 175.273 174.900 -0.033 0.000 1.629 2 G CA -0.022 45.072 45.100 -0.010 0.000 1.077 2 G HN 0.698 nan 8.290 nan 0.000 0.556 3 S N -0.635 115.028 115.700 -0.061 0.000 2.560 3 S HA 0.232 4.691 4.470 -0.018 0.000 0.284 3 S C -0.266 174.203 174.600 -0.218 0.000 1.327 3 S CA -0.280 57.846 58.200 -0.124 0.000 1.055 3 S CB 0.706 63.820 63.200 -0.144 0.000 0.868 3 S HN 0.423 nan 8.310 nan 0.000 0.506 4 L N 5.908 127.006 121.223 -0.209 0.000 2.272 4 L HA 0.520 4.849 4.340 -0.018 0.000 0.289 4 L C -0.614 176.094 176.870 -0.270 0.000 1.032 4 L CA 0.045 54.752 54.840 -0.222 0.000 0.810 4 L CB 0.557 42.532 42.059 -0.139 0.000 1.205 4 L HN 0.557 nan 8.230 nan 0.000 0.422 5 N N 3.742 122.213 118.700 -0.382 0.000 2.284 5 N HA 0.525 5.254 4.740 -0.018 0.000 0.289 5 N C -1.569 173.925 175.510 -0.027 0.000 1.179 5 N CA -0.463 52.384 53.050 -0.338 0.000 0.774 5 N CB 1.936 39.754 38.487 -1.115 0.000 1.548 5 N HN 0.455 nan 8.380 nan 0.000 0.473 6 C N 1.117 120.560 119.300 0.239 0.000 2.456 6 C HA 0.672 5.122 4.460 -0.018 0.000 0.325 6 C C 0.300 175.629 174.990 0.565 0.000 1.217 6 C CA -0.693 58.590 59.018 0.441 0.000 1.687 6 C CB 0.420 28.435 27.740 0.458 0.000 2.270 6 C HN 0.697 nan 8.230 nan 0.000 0.499 7 I N 2.593 123.527 120.570 0.607 0.000 2.569 7 I HA 0.814 4.974 4.170 -0.018 0.000 0.290 7 I C -1.242 175.097 176.117 0.369 0.000 1.088 7 I CA -0.214 61.399 61.300 0.523 0.000 1.047 7 I CB 1.460 39.763 38.000 0.504 0.000 1.237 7 I HN 0.527 nan 8.210 nan 0.000 0.421 8 V N 6.387 126.383 119.914 0.138 0.000 3.077 8 V HA 0.849 4.958 4.120 -0.018 0.000 0.299 8 V C -1.404 174.650 176.094 -0.066 0.000 1.276 8 V CA -0.181 62.087 62.300 -0.054 0.000 0.993 8 V CB 2.152 33.586 31.823 -0.649 0.000 1.076 8 V HN 0.863 nan 8.190 nan 0.000 0.434 9 A N 4.922 127.737 122.820 -0.008 0.000 2.303 9 A HA 0.916 5.225 4.320 -0.018 0.000 0.320 9 A C -0.713 176.904 177.584 0.054 0.000 1.192 9 A CA -0.072 51.960 52.037 -0.008 0.000 0.821 9 A CB 1.429 20.465 19.000 0.059 0.000 1.188 9 A HN 1.962 nan 8.150 nan 0.000 0.492 10 V N 0.809 120.680 119.914 -0.071 0.000 2.876 10 V HA 0.878 4.987 4.120 -0.018 0.000 0.312 10 V C 0.126 176.204 176.094 -0.026 0.000 1.085 10 V CA -0.201 62.126 62.300 0.044 0.000 0.945 10 V CB 1.177 32.989 31.823 -0.019 0.000 1.017 10 V HN 1.262 nan 8.190 nan 0.000 0.428 11 S N 1.954 117.762 115.700 0.181 0.000 2.681 11 S HA 0.298 4.758 4.470 -0.018 0.000 0.270 11 S C 0.814 175.512 174.600 0.164 0.000 1.209 11 S CA 0.032 58.358 58.200 0.209 0.000 0.988 11 S CB 1.273 64.790 63.200 0.529 0.000 1.006 11 S HN 0.902 nan 8.310 nan 0.000 0.558 12 Q N 0.654 120.540 119.800 0.144 0.000 2.291 12 Q HA -0.125 4.204 4.340 -0.018 0.000 0.206 12 Q C 0.951 177.025 176.000 0.124 0.000 0.976 12 Q CA 1.357 57.217 55.803 0.094 0.000 0.875 12 Q CB -0.288 28.481 28.738 0.051 0.000 0.927 12 Q HN 0.860 nan 8.270 nan 0.000 0.450 13 N N -0.738 118.074 118.700 0.186 0.000 2.314 13 N HA -0.042 4.687 4.740 -0.018 0.000 0.200 13 N C 0.055 175.758 175.510 0.322 0.000 1.135 13 N CA 0.195 53.375 53.050 0.216 0.000 0.835 13 N CB 0.383 39.012 38.487 0.236 0.000 0.989 13 N HN 0.101 nan 8.380 nan 0.000 0.478 14 M N -1.356 118.422 119.600 0.296 0.000 2.921 14 M HA -0.107 4.363 4.480 -0.018 0.000 0.206 14 M C 0.341 176.912 176.300 0.451 0.000 0.574 14 M CA 0.574 56.080 55.300 0.343 0.000 0.746 14 M CB -2.296 30.495 32.600 0.319 0.000 2.693 14 M HN 0.343 nan 8.290 nan 0.000 0.439 15 G N 0.898 109.916 108.800 0.362 0.000 2.415 15 G HA2 0.564 4.513 3.960 -0.018 0.000 0.269 15 G HA3 0.564 4.513 3.960 -0.018 0.000 0.269 15 G C 0.915 175.881 174.900 0.109 0.000 1.209 15 G CA -0.091 45.052 45.100 0.072 0.000 0.835 15 G HN 0.679 nan 8.290 nan 0.000 0.534 16 I N -0.338 120.185 120.570 -0.079 0.000 4.456 16 I HA 0.578 4.737 4.170 -0.018 0.000 0.329 16 I C 0.745 176.726 176.117 -0.226 0.000 1.313 16 I CA -0.091 61.197 61.300 -0.020 0.000 1.205 16 I CB 0.860 38.935 38.000 0.125 0.000 1.179 16 I HN 0.621 nan 8.210 nan 0.000 0.419 17 G N 0.863 109.481 108.800 -0.304 0.000 2.608 17 G HA2 0.584 4.533 3.960 -0.018 0.000 0.291 17 G HA3 0.584 4.533 3.960 -0.018 0.000 0.291 17 G C -2.064 172.664 174.900 -0.287 0.000 1.425 17 G CA -0.735 44.175 45.100 -0.317 0.000 0.787 17 G HN 0.090 nan 8.290 nan 0.000 0.484 18 K N 0.415 120.669 120.400 -0.243 0.000 2.565 18 K HA 0.291 4.601 4.320 -0.018 0.000 0.251 18 K C -0.320 176.200 176.600 -0.133 0.000 0.956 18 K CA -0.736 55.450 56.287 -0.169 0.000 0.809 18 K CB 0.920 33.328 32.500 -0.152 0.000 1.267 18 K HN 0.486 nan 8.250 nan 0.000 0.438 19 N N 2.383 121.029 118.700 -0.091 0.000 2.698 19 N HA -0.225 4.505 4.740 -0.018 0.000 0.258 19 N C 0.426 175.889 175.510 -0.079 0.000 0.978 19 N CA 1.726 54.735 53.050 -0.070 0.000 0.777 19 N CB -1.109 37.345 38.487 -0.056 0.000 0.907 19 N HN 1.085 nan 8.380 nan 0.000 0.543 20 G N -1.111 107.639 108.800 -0.084 0.000 2.203 20 G HA2 -0.322 3.627 3.960 -0.018 0.000 0.263 20 G HA3 -0.322 3.627 3.960 -0.018 0.000 0.263 20 G C -0.197 174.633 174.900 -0.116 0.000 1.012 20 G CA 0.804 45.857 45.100 -0.079 0.000 0.749 20 G HN 0.684 nan 8.290 nan 0.000 0.512 21 D N -1.277 119.024 120.400 -0.164 0.000 2.566 21 D HA 0.649 5.278 4.640 -0.018 0.000 0.254 21 D C 0.681 176.776 176.300 -0.342 0.000 1.090 21 D CA -0.795 53.075 54.000 -0.218 0.000 1.034 21 D CB 1.010 41.699 40.800 -0.186 0.000 1.434 21 D HN 0.095 nan 8.370 nan 0.000 0.509 22 L N 1.707 122.658 121.223 -0.454 0.000 2.417 22 L HA 0.271 4.600 4.340 -0.018 0.000 0.268 22 L C -1.373 174.942 176.870 -0.926 0.000 1.158 22 L CA -1.329 53.014 54.840 -0.828 0.000 0.819 22 L CB 0.751 42.264 42.059 -0.911 0.000 1.112 22 L HN 0.364 nan 8.230 nan 0.000 0.458 23 P HA -0.061 nan 4.420 nan 0.000 0.233 23 P C -1.033 175.860 177.300 -0.680 0.000 1.167 23 P CA 0.630 63.322 63.100 -0.680 0.000 0.770 23 P CB 0.089 31.552 31.700 -0.395 0.000 0.837 24 W N -0.600 120.331 121.300 -0.616 0.000 2.762 24 W HA 0.666 5.315 4.660 -0.019 0.000 0.355 24 W C -2.614 173.698 176.519 -0.345 0.000 1.124 24 W CA -3.004 53.848 57.345 -0.821 0.000 1.141 24 W CB -1.056 27.613 29.460 -1.318 0.000 1.432 24 W HN -0.372 nan 8.180 nan 0.000 0.586 25 P HA 0.175 nan 4.420 nan 0.000 0.272 25 P C -2.348 175.014 177.300 0.102 0.000 1.230 25 P CA -0.903 62.221 63.100 0.040 0.000 0.788 25 P CB 0.222 31.973 31.700 0.085 0.000 0.949 26 P HA 0.110 nan 4.420 nan 0.000 0.265 26 P C -0.664 176.690 177.300 0.089 0.000 1.193 26 P CA 0.692 63.829 63.100 0.062 0.000 0.765 26 P CB 0.192 31.903 31.700 0.018 0.000 0.823 27 L N 4.248 125.525 121.223 0.090 0.000 2.353 27 L HA 0.389 4.718 4.340 -0.018 0.000 0.270 27 L C 1.295 178.203 176.870 0.063 0.000 1.003 27 L CA -0.786 54.090 54.840 0.060 0.000 0.862 27 L CB 1.488 43.525 42.059 -0.037 0.000 1.221 27 L HN 0.199 nan 8.230 nan 0.000 0.430 28 R N 1.079 121.626 120.500 0.078 0.000 2.103 28 R HA -0.150 4.179 4.340 -0.018 0.000 0.242 28 R C 1.649 178.013 176.300 0.107 0.000 1.142 28 R CA 1.640 57.788 56.100 0.080 0.000 0.960 28 R CB -0.285 30.058 30.300 0.071 0.000 0.858 28 R HN 0.590 nan 8.270 nan 0.000 0.439 29 N N -0.042 118.745 118.700 0.144 0.000 2.415 29 N HA -0.093 4.636 4.740 -0.018 0.000 0.176 29 N C 1.405 177.060 175.510 0.243 0.000 1.042 29 N CA 0.404 53.571 53.050 0.196 0.000 0.902 29 N CB 0.011 38.639 38.487 0.234 0.000 0.986 29 N HN 0.199 nan 8.380 nan 0.000 0.447 30 E N 1.532 121.820 120.200 0.145 0.000 2.072 30 E HA -0.053 4.286 4.350 -0.018 0.000 0.191 30 E C 1.820 178.558 176.600 0.230 0.000 0.985 30 E CA 0.896 57.354 56.400 0.096 0.000 0.801 30 E CB -0.365 29.127 29.700 -0.347 0.000 0.750 30 E HN 0.316 nan 8.360 nan 0.000 0.452 31 G N 1.168 110.066 108.800 0.163 0.000 2.418 31 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.217 31 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.217 31 G C 1.807 176.821 174.900 0.190 0.000 1.158 31 G CA 0.678 45.890 45.100 0.187 0.000 0.771 31 G HN 0.227 nan 8.290 nan 0.000 0.545 32 R N -1.001 119.585 120.500 0.143 0.000 2.096 32 R HA -0.085 4.244 4.340 -0.018 0.000 0.235 32 R C 2.293 178.623 176.300 0.049 0.000 1.127 32 R CA 1.309 57.457 56.100 0.080 0.000 0.968 32 R CB -0.592 29.757 30.300 0.082 0.000 0.861 32 R HN 0.518 nan 8.270 nan 0.000 0.440 33 Y N 1.074 121.373 120.300 -0.001 0.000 2.089 33 Y HA -0.306 4.233 4.550 -0.019 0.000 0.282 33 Y C 2.133 177.959 175.900 -0.124 0.000 1.139 33 Y CA 1.615 59.660 58.100 -0.092 0.000 1.123 33 Y CB -0.690 37.710 38.460 -0.101 0.000 0.980 33 Y HN 0.006 nan 8.280 nan 0.000 0.493 34 F N 1.410 121.261 119.950 -0.165 0.000 2.091 34 F HA -0.319 4.197 4.527 -0.019 0.000 0.299 34 F C 2.214 177.797 175.800 -0.363 0.000 1.103 34 F CA 2.394 60.230 58.000 -0.273 0.000 1.228 34 F CB -0.703 38.253 39.000 -0.073 0.000 0.984 34 F HN 0.181 nan 8.300 nan 0.000 0.477 35 Q N 0.359 119.892 119.800 -0.445 0.000 2.084 35 Q HA -0.202 4.127 4.340 -0.018 0.000 0.202 35 Q C 2.477 178.165 176.000 -0.520 0.000 0.978 35 Q CA 1.667 57.151 55.803 -0.531 0.000 0.844 35 Q CB -0.750 27.854 28.738 -0.223 0.000 0.898 35 Q HN 0.512 nan 8.270 nan 0.000 0.426 36 R N -0.044 120.206 120.500 -0.416 0.000 2.080 36 R HA -0.094 4.235 4.340 -0.018 0.000 0.236 36 R C 2.324 178.315 176.300 -0.516 0.000 1.137 36 R CA 1.414 57.291 56.100 -0.371 0.000 0.943 36 R CB -0.003 30.133 30.300 -0.274 0.000 0.846 36 R HN 0.194 nan 8.270 nan 0.000 0.431 37 M N -0.054 119.085 119.600 -0.769 0.000 2.086 37 M HA -0.125 4.344 4.480 -0.018 0.000 0.261 37 M C 2.443 178.011 176.300 -1.221 0.000 1.067 37 M CA 2.267 56.992 55.300 -0.957 0.000 1.116 37 M CB -1.482 30.365 32.600 -1.254 0.000 1.348 37 M HN 0.276 nan 8.290 nan 0.000 0.407 38 T N -2.895 110.808 114.554 -1.417 0.000 2.951 38 T HA -0.034 4.305 4.350 -0.018 0.000 0.268 38 T C 1.652 175.926 174.700 -0.710 0.000 1.073 38 T CA 1.658 62.886 62.100 -1.453 0.000 1.134 38 T CB -0.621 67.484 68.868 -1.271 0.000 0.884 38 T HN 0.313 nan 8.240 nan 0.000 0.479 39 T N 1.869 116.096 114.554 -0.545 0.000 3.009 39 T HA 0.087 4.426 4.350 -0.018 0.000 0.258 39 T C 0.795 175.384 174.700 -0.185 0.000 1.063 39 T CA 0.620 62.543 62.100 -0.296 0.000 1.139 39 T CB -0.321 68.404 68.868 -0.238 0.000 0.890 39 T HN 0.463 nan 8.240 nan 0.000 0.471 40 T N 2.818 117.251 114.554 -0.201 0.000 2.799 40 T HA 0.324 4.664 4.350 -0.018 0.000 0.296 40 T C 0.034 174.722 174.700 -0.019 0.000 0.947 40 T CA -0.166 61.875 62.100 -0.098 0.000 1.141 40 T CB 0.933 69.741 68.868 -0.099 0.000 0.891 40 T HN 0.063 nan 8.240 nan 0.000 0.533 41 S N 1.631 117.329 115.700 -0.002 0.000 2.489 41 S HA 0.348 4.808 4.470 -0.018 0.000 0.291 41 S C 1.150 175.766 174.600 0.026 0.000 1.151 41 S CA -0.888 57.329 58.200 0.028 0.000 1.082 41 S CB 0.648 63.860 63.200 0.020 0.000 1.019 41 S HN 0.760 nan 8.310 nan 0.000 0.492 42 S N 3.025 118.750 115.700 0.040 0.000 2.710 42 S HA 0.343 4.802 4.470 -0.018 0.000 0.224 42 S C -0.040 174.575 174.600 0.025 0.000 0.948 42 S CA -0.378 57.843 58.200 0.035 0.000 0.949 42 S CB -0.300 62.930 63.200 0.050 0.000 0.778 42 S HN 0.426 nan 8.310 nan 0.000 0.498 43 V N 1.287 121.212 119.914 0.019 0.000 2.777 43 V HA 0.317 4.426 4.120 -0.018 0.000 0.306 43 V C -0.695 175.404 176.094 0.008 0.000 1.112 43 V CA -0.887 61.422 62.300 0.013 0.000 0.917 43 V CB 2.118 33.949 31.823 0.014 0.000 1.018 43 V HN 0.380 nan 8.190 nan 0.000 0.426 44 E N 2.527 122.731 120.200 0.005 0.000 2.344 44 E HA 0.437 4.776 4.350 -0.018 0.000 0.270 44 E C 1.078 177.679 176.600 0.001 0.000 1.021 44 E CA 0.749 57.150 56.400 0.002 0.000 0.887 44 E CB 0.988 30.689 29.700 0.001 0.000 0.997 44 E HN 1.178 nan 8.360 nan 0.000 0.429 45 G N 3.080 111.879 108.800 -0.000 0.000 2.136 45 G HA2 -0.280 3.670 3.960 -0.018 0.000 0.242 45 G HA3 -0.280 3.670 3.960 -0.018 0.000 0.242 45 G C -0.023 174.876 174.900 -0.001 0.000 0.989 45 G CA 0.072 45.171 45.100 -0.001 0.000 0.682 45 G HN 0.404 nan 8.290 nan 0.000 0.522 46 K N -0.222 120.179 120.400 0.002 0.000 2.267 46 K HA 0.649 4.958 4.320 -0.018 0.000 0.246 46 K C -0.065 176.539 176.600 0.007 0.000 0.954 46 K CA -0.685 55.605 56.287 0.005 0.000 0.824 46 K CB 1.716 34.220 32.500 0.008 0.000 1.167 46 K HN 0.319 nan 8.250 nan 0.000 0.431 47 Q N 1.043 120.849 119.800 0.011 0.000 2.423 47 Q HA 0.358 4.687 4.340 -0.018 0.000 0.278 47 Q C -0.889 175.133 176.000 0.037 0.000 1.097 47 Q CA -1.179 54.634 55.803 0.017 0.000 0.809 47 Q CB 1.919 30.665 28.738 0.013 0.000 1.391 47 Q HN 0.429 nan 8.270 nan 0.000 0.428 48 N N 1.026 119.760 118.700 0.056 0.000 2.515 48 N HA 0.395 5.124 4.740 -0.018 0.000 0.279 48 N C -1.031 174.543 175.510 0.106 0.000 1.164 48 N CA -0.448 52.669 53.050 0.113 0.000 0.982 48 N CB 0.895 39.506 38.487 0.207 0.000 1.170 48 N HN 0.407 nan 8.380 nan 0.000 0.474 49 L N 1.148 122.441 121.223 0.118 0.000 2.317 49 L HA 0.540 4.869 4.340 -0.018 0.000 0.281 49 L C -0.746 176.216 176.870 0.153 0.000 1.024 49 L CA -0.822 54.081 54.840 0.106 0.000 0.810 49 L CB 1.406 43.491 42.059 0.044 0.000 1.240 49 L HN 0.345 nan 8.230 nan 0.000 0.427 50 V N 3.485 123.490 119.914 0.152 0.000 2.417 50 V HA 0.605 4.714 4.120 -0.018 0.000 0.291 50 V C -0.177 176.002 176.094 0.142 0.000 1.024 50 V CA -0.605 61.799 62.300 0.173 0.000 0.861 50 V CB 1.172 33.088 31.823 0.155 0.000 0.985 50 V HN 0.692 nan 8.190 nan 0.000 0.436 51 I N 6.972 127.619 120.570 0.129 0.000 2.354 51 I HA 0.665 4.824 4.170 -0.018 0.000 0.292 51 I C 0.034 176.190 176.117 0.066 0.000 0.989 51 I CA -0.452 60.894 61.300 0.076 0.000 1.188 51 I CB 1.743 39.767 38.000 0.040 0.000 1.342 51 I HN 0.865 nan 8.210 nan 0.000 0.457 52 M N 4.218 123.848 119.600 0.049 0.000 2.569 52 M HA 0.692 5.161 4.480 -0.018 0.000 0.279 52 M C -0.511 175.801 176.300 0.020 0.000 1.253 52 M CA -0.694 54.626 55.300 0.033 0.000 0.867 52 M CB 1.909 34.565 32.600 0.094 0.000 1.727 52 M HN 0.462 nan 8.290 nan 0.000 0.467 53 G N 1.004 109.806 108.800 0.003 0.000 2.599 53 G HA2 0.239 4.189 3.960 -0.018 0.000 0.264 53 G HA3 0.239 4.189 3.960 -0.018 0.000 0.264 53 G C 0.186 175.134 174.900 0.080 0.000 1.200 53 G CA -0.443 44.670 45.100 0.022 0.000 0.896 53 G HN 1.030 nan 8.290 nan 0.000 0.536 54 K N -0.157 120.303 120.400 0.100 0.000 2.032 54 K HA -0.128 4.181 4.320 -0.018 0.000 0.209 54 K C 2.304 179.088 176.600 0.306 0.000 1.048 54 K CA 1.655 58.062 56.287 0.199 0.000 0.927 54 K CB -0.136 32.492 32.500 0.213 0.000 0.712 54 K HN 0.480 nan 8.250 nan 0.000 0.441 55 K N -0.254 120.272 120.400 0.210 0.000 2.147 55 K HA -0.106 4.203 4.320 -0.018 0.000 0.205 55 K C 1.777 178.462 176.600 0.143 0.000 1.049 55 K CA 1.715 58.118 56.287 0.194 0.000 0.936 55 K CB 0.026 32.584 32.500 0.096 0.000 0.722 55 K HN 0.190 nan 8.250 nan 0.000 0.446 56 T N 0.649 115.260 114.554 0.094 0.000 2.777 56 T HA -0.177 4.163 4.350 -0.018 0.000 0.266 56 T C 1.179 175.892 174.700 0.022 0.000 1.040 56 T CA 1.108 63.229 62.100 0.034 0.000 1.141 56 T CB -0.296 68.580 68.868 0.014 0.000 0.868 56 T HN 0.478 nan 8.240 nan 0.000 0.444 57 W N 1.236 122.459 121.300 -0.127 0.000 2.335 57 W HA -0.199 4.450 4.660 -0.019 0.000 0.311 57 W C 1.427 177.727 176.519 -0.365 0.000 1.213 57 W CA 1.035 58.209 57.345 -0.284 0.000 1.274 57 W CB -0.586 28.619 29.460 -0.425 0.000 1.148 57 W HN 0.253 nan 8.180 nan 0.000 0.498 58 F N 1.602 121.547 119.950 -0.008 0.000 2.365 58 F HA -0.169 4.347 4.527 -0.018 0.000 0.300 58 F C 2.913 178.619 175.800 -0.157 0.000 1.090 58 F CA 1.777 59.718 58.000 -0.098 0.000 1.408 58 F CB -1.057 37.963 39.000 0.033 0.000 1.060 58 F HN -0.113 nan 8.300 nan 0.000 0.534 59 S N -0.293 115.394 115.700 -0.022 0.000 2.561 59 S HA 0.064 4.524 4.470 -0.018 0.000 0.225 59 S C 0.629 175.138 174.600 -0.153 0.000 0.977 59 S CA -0.021 58.134 58.200 -0.075 0.000 0.926 59 S CB -0.880 62.275 63.200 -0.075 0.000 0.769 59 S HN 0.190 nan 8.310 nan 0.000 0.533 60 I N 2.707 123.129 120.570 -0.247 0.000 2.396 60 I HA 0.358 4.517 4.170 -0.018 0.000 0.292 60 I C -2.466 173.496 176.117 -0.259 0.000 0.999 60 I CA -2.865 58.273 61.300 -0.270 0.000 1.310 60 I CB 1.022 38.806 38.000 -0.361 0.000 1.404 60 I HN -0.017 nan 8.210 nan 0.000 0.496 61 P HA -0.006 nan 4.420 nan 0.000 0.264 61 P C 0.444 177.638 177.300 -0.176 0.000 1.193 61 P CA 0.090 63.105 63.100 -0.142 0.000 0.763 61 P CB 0.568 32.207 31.700 -0.102 0.000 0.810 62 E N 2.878 122.990 120.200 -0.146 0.000 2.171 62 E HA -0.281 4.058 4.350 -0.018 0.000 0.197 62 E C 1.543 178.074 176.600 -0.116 0.000 0.997 62 E CA 1.500 57.815 56.400 -0.142 0.000 0.810 62 E CB 0.055 29.714 29.700 -0.067 0.000 0.738 62 E HN 0.499 nan 8.360 nan 0.000 0.467 63 K N -0.312 120.036 120.400 -0.087 0.000 2.288 63 K HA -0.030 4.280 4.320 -0.018 0.000 0.201 63 K C 1.163 177.719 176.600 -0.073 0.000 1.048 63 K CA 1.110 57.359 56.287 -0.062 0.000 0.956 63 K CB 0.148 32.621 32.500 -0.045 0.000 0.746 63 K HN -0.048 nan 8.250 nan 0.000 0.461 64 N N 1.023 119.659 118.700 -0.106 0.000 2.268 64 N HA 0.060 4.790 4.740 -0.018 0.000 0.204 64 N C -0.640 174.774 175.510 -0.161 0.000 1.124 64 N CA 0.128 53.115 53.050 -0.106 0.000 0.838 64 N CB 0.448 38.876 38.487 -0.098 0.000 0.994 64 N HN 0.184 nan 8.380 nan 0.000 0.489 65 R N 1.559 121.937 120.500 -0.203 0.000 2.393 65 R HA 0.369 4.698 4.340 -0.018 0.000 0.315 65 R C -2.255 173.999 176.300 -0.077 0.000 0.952 65 R CA -1.278 54.646 56.100 -0.293 0.000 0.842 65 R CB 2.052 32.027 30.300 -0.541 0.000 1.163 65 R HN 0.058 nan 8.270 nan 0.000 0.450 66 P HA 0.138 nan 4.420 nan 0.000 0.276 66 P C -0.262 177.047 177.300 0.016 0.000 1.261 66 P CA -0.511 62.634 63.100 0.075 0.000 0.800 66 P CB 0.964 32.724 31.700 0.100 0.000 1.066 67 L N 0.999 122.247 121.223 0.041 0.000 2.562 67 L HA 0.041 4.370 4.340 -0.018 0.000 0.271 67 L C 1.441 178.335 176.870 0.041 0.000 1.167 67 L CA -0.083 54.771 54.840 0.023 0.000 0.917 67 L CB -0.407 41.676 42.059 0.040 0.000 1.187 67 L HN 0.470 nan 8.230 nan 0.000 0.482 68 K N 2.822 123.230 120.400 0.013 0.000 2.326 68 K HA 0.356 4.665 4.320 -0.018 0.000 0.275 68 K C 0.934 177.535 176.600 0.002 0.000 1.018 68 K CA 0.212 56.513 56.287 0.024 0.000 0.962 68 K CB 0.869 33.373 32.500 0.007 0.000 0.953 68 K HN 0.726 nan 8.250 nan 0.000 0.475 69 G N 2.029 110.844 108.800 0.025 0.000 2.179 69 G HA2 -0.293 3.656 3.960 -0.018 0.000 0.260 69 G HA3 -0.293 3.656 3.960 -0.018 0.000 0.260 69 G C -0.220 174.685 174.900 0.008 0.000 0.977 69 G CA 0.395 45.496 45.100 0.001 0.000 0.641 69 G HN 0.673 nan 8.290 nan 0.000 0.533 70 R N -0.862 119.666 120.500 0.047 0.000 2.854 70 R HA 0.716 5.045 4.340 -0.018 0.000 0.271 70 R C -0.094 176.309 176.300 0.172 0.000 0.994 70 R CA -1.037 55.105 56.100 0.069 0.000 0.945 70 R CB 1.496 31.814 30.300 0.029 0.000 1.194 70 R HN 0.168 nan 8.270 nan 0.000 0.476 71 I N 1.936 122.612 120.570 0.177 0.000 2.352 71 I HA 0.142 4.302 4.170 -0.018 0.000 0.290 71 I C -0.167 176.167 176.117 0.362 0.000 1.036 71 I CA 0.005 61.486 61.300 0.301 0.000 1.336 71 I CB 0.670 38.781 38.000 0.186 0.000 1.407 71 I HN 0.376 nan 8.210 nan 0.000 0.497 72 N N 7.930 126.934 118.700 0.506 0.000 2.408 72 N HA 0.513 5.242 4.740 -0.018 0.000 0.280 72 N C -1.108 174.471 175.510 0.116 0.000 1.002 72 N CA -0.646 52.512 53.050 0.181 0.000 0.907 72 N CB 2.515 41.037 38.487 0.059 0.000 1.161 72 N HN 0.407 nan 8.380 nan 0.000 0.488 73 L N 2.765 124.046 121.223 0.097 0.000 2.362 73 L HA 0.536 4.866 4.340 -0.018 0.000 0.275 73 L C -1.173 175.680 176.870 -0.028 0.000 0.998 73 L CA -0.767 54.108 54.840 0.059 0.000 0.820 73 L CB 1.618 43.733 42.059 0.094 0.000 1.270 73 L HN 0.187 nan 8.230 nan 0.000 0.415 74 V N 5.614 125.456 119.914 -0.119 0.000 2.483 74 V HA 0.410 4.519 4.120 -0.018 0.000 0.295 74 V C -0.037 176.017 176.094 -0.067 0.000 1.035 74 V CA -0.592 61.624 62.300 -0.141 0.000 0.896 74 V CB 1.772 33.381 31.823 -0.358 0.000 0.986 74 V HN 0.587 nan 8.190 nan 0.000 0.447 75 L N 3.792 124.996 121.223 -0.032 0.000 2.265 75 L HA 0.676 5.006 4.340 -0.018 0.000 0.289 75 L C 0.040 176.910 176.870 -0.000 0.000 1.033 75 L CA 0.243 55.076 54.840 -0.011 0.000 0.814 75 L CB 1.444 43.500 42.059 -0.005 0.000 1.203 75 L HN 0.743 nan 8.230 nan 0.000 0.423 76 S N 2.185 117.886 115.700 0.001 0.000 2.535 76 S HA 0.457 4.917 4.470 -0.018 0.000 0.272 76 S C 0.123 174.729 174.600 0.011 0.000 1.149 76 S CA -0.630 57.578 58.200 0.013 0.000 0.888 76 S CB 1.820 65.031 63.200 0.018 0.000 1.110 76 S HN 0.710 nan 8.310 nan 0.000 0.463 77 R N 1.351 121.860 120.500 0.015 0.000 2.254 77 R HA 0.272 4.602 4.340 -0.018 0.000 0.193 77 R C 1.250 177.557 176.300 0.012 0.000 0.929 77 R CA 0.339 56.446 56.100 0.013 0.000 1.038 77 R CB 0.227 30.535 30.300 0.013 0.000 1.009 77 R HN 0.638 nan 8.270 nan 0.000 0.512 78 E N 0.371 120.580 120.200 0.015 0.000 2.276 78 E HA 0.078 4.418 4.350 -0.018 0.000 0.193 78 E C -0.056 176.552 176.600 0.012 0.000 0.983 78 E CA 0.108 56.516 56.400 0.013 0.000 0.861 78 E CB 0.385 30.094 29.700 0.014 0.000 0.817 78 E HN 0.155 nan 8.360 nan 0.000 0.485 79 L N 2.136 123.368 121.223 0.016 0.000 2.410 79 L HA 0.061 4.391 4.340 -0.018 0.000 0.273 79 L C 1.350 178.220 176.870 0.001 0.000 1.152 79 L CA -0.290 54.557 54.840 0.012 0.000 0.855 79 L CB 0.545 42.612 42.059 0.014 0.000 1.129 79 L HN -0.085 nan 8.230 nan 0.000 0.463 80 K N 2.259 122.658 120.400 -0.001 0.000 2.243 80 K HA 0.033 4.342 4.320 -0.018 0.000 0.201 80 K C 0.329 176.921 176.600 -0.014 0.000 1.051 80 K CA 0.696 56.980 56.287 -0.005 0.000 0.970 80 K CB 0.208 32.706 32.500 -0.004 0.000 0.755 80 K HN 0.785 nan 8.250 nan 0.000 0.465 81 E N 0.044 120.229 120.200 -0.024 0.000 2.430 81 E HA 0.351 4.690 4.350 -0.018 0.000 0.279 81 E C -2.965 173.591 176.600 -0.075 0.000 1.003 81 E CA -2.216 54.157 56.400 -0.044 0.000 0.801 81 E CB 1.758 31.433 29.700 -0.042 0.000 1.313 81 E HN -0.292 nan 8.360 nan 0.000 0.459 82 P HA 0.178 nan 4.420 nan 0.000 0.268 82 P C -2.359 174.819 177.300 -0.204 0.000 1.205 82 P CA -0.890 62.084 63.100 -0.210 0.000 0.771 82 P CB -0.467 31.077 31.700 -0.260 0.000 0.858 83 P HA 0.031 nan 4.420 nan 0.000 0.270 83 P C -0.127 177.088 177.300 -0.141 0.000 1.223 83 P CA -0.123 62.877 63.100 -0.167 0.000 0.785 83 P CB 0.248 31.768 31.700 -0.300 0.000 0.923 84 Q N 0.696 120.522 119.800 0.045 0.000 2.263 84 Q HA 0.233 4.563 4.340 -0.018 0.000 0.289 84 Q C 1.046 177.132 176.000 0.144 0.000 1.061 84 Q CA 1.158 57.004 55.803 0.071 0.000 0.927 84 Q CB -0.629 28.176 28.738 0.112 0.000 1.154 84 Q HN 0.812 nan 8.270 nan 0.000 0.378 85 G N 2.234 111.076 108.800 0.071 0.000 2.284 85 G HA2 -0.293 3.656 3.960 -0.018 0.000 0.230 85 G HA3 -0.293 3.656 3.960 -0.018 0.000 0.230 85 G C 0.152 175.014 174.900 -0.062 0.000 1.021 85 G CA -0.063 45.114 45.100 0.130 0.000 0.619 85 G HN 1.112 nan 8.290 nan 0.000 0.510 86 A N 0.191 122.775 122.820 -0.392 0.000 2.322 86 A HA 0.674 4.983 4.320 -0.018 0.000 0.269 86 A C 1.076 178.365 177.584 -0.492 0.000 1.094 86 A CA 0.611 52.187 52.037 -0.769 0.000 0.807 86 A CB 0.234 18.518 19.000 -1.194 0.000 1.047 86 A HN 0.420 nan 8.150 nan 0.000 0.487 87 H N 0.564 119.473 119.070 -0.268 0.000 2.451 87 H HA 0.261 4.806 4.556 -0.018 0.000 0.294 87 H C -0.528 174.351 175.328 -0.750 0.000 1.028 87 H CA 0.868 56.681 56.048 -0.391 0.000 1.349 87 H CB 0.086 29.745 29.762 -0.172 0.000 1.444 87 H HN 0.579 nan 8.280 nan 0.000 0.538 88 F N -0.270 119.658 119.950 -0.037 0.000 2.626 88 F HA 0.421 4.938 4.527 -0.016 0.000 0.311 88 F C -0.823 174.906 175.800 -0.118 0.000 1.088 88 F CA -1.188 56.780 58.000 -0.054 0.000 0.949 88 F CB 2.440 41.430 39.000 -0.016 0.000 1.322 88 F HN -0.200 nan 8.300 nan 0.000 0.461 89 L N 1.150 122.439 121.223 0.109 0.000 2.410 89 L HA 0.831 5.160 4.340 -0.018 0.000 0.270 89 L C -1.168 175.730 176.870 0.048 0.000 0.983 89 L CA 0.096 54.944 54.840 0.013 0.000 0.822 89 L CB 2.031 44.064 42.059 -0.043 0.000 1.285 89 L HN 0.511 nan 8.230 nan 0.000 0.409 90 S N 3.364 119.077 115.700 0.022 0.000 2.568 90 S HA 0.565 5.024 4.470 -0.018 0.000 0.293 90 S C 0.460 175.065 174.600 0.008 0.000 1.089 90 S CA -0.759 57.451 58.200 0.018 0.000 0.945 90 S CB 2.204 65.410 63.200 0.010 0.000 1.077 90 S HN 0.712 nan 8.310 nan 0.000 0.485 91 R N 0.738 121.244 120.500 0.010 0.000 2.300 91 R HA 0.217 4.546 4.340 -0.018 0.000 0.199 91 R C 0.308 176.614 176.300 0.010 0.000 0.920 91 R CA 0.239 56.345 56.100 0.009 0.000 1.046 91 R CB 0.316 30.623 30.300 0.011 0.000 0.984 91 R HN 0.702 nan 8.270 nan 0.000 0.493 92 S N -1.729 113.977 115.700 0.010 0.000 2.588 92 S HA 0.133 4.593 4.470 -0.018 0.000 0.269 92 S C 0.133 174.739 174.600 0.009 0.000 1.157 92 S CA -0.943 57.265 58.200 0.013 0.000 0.824 92 S CB 1.132 64.344 63.200 0.019 0.000 1.126 92 S HN 0.000 nan 8.310 nan 0.000 0.464 93 L N 1.045 122.275 121.223 0.012 0.000 2.093 93 L HA 0.111 4.441 4.340 -0.018 0.000 0.208 93 L C 1.695 178.567 176.870 0.002 0.000 1.085 93 L CA 2.115 56.955 54.840 -0.000 0.000 0.755 93 L CB -0.810 41.251 42.059 0.003 0.000 0.904 93 L HN 0.820 nan 8.230 nan 0.000 0.435 94 D N -0.245 120.175 120.400 0.034 0.000 2.117 94 D HA -0.170 4.460 4.640 -0.018 0.000 0.198 94 D C 1.739 178.052 176.300 0.022 0.000 0.982 94 D CA 1.340 55.370 54.000 0.051 0.000 0.828 94 D CB -0.174 40.666 40.800 0.067 0.000 0.967 94 D HN 0.394 nan 8.370 nan 0.000 0.464 95 D N 0.493 120.901 120.400 0.013 0.000 2.144 95 D HA -0.099 4.530 4.640 -0.018 0.000 0.199 95 D C 1.946 178.237 176.300 -0.014 0.000 0.984 95 D CA 1.022 55.024 54.000 0.003 0.000 0.834 95 D CB -0.122 40.682 40.800 0.006 0.000 0.955 95 D HN 0.137 nan 8.370 nan 0.000 0.465 96 A N 0.391 123.199 122.820 -0.019 0.000 1.929 96 A HA -0.062 4.247 4.320 -0.018 0.000 0.216 96 A C 2.375 179.923 177.584 -0.060 0.000 1.176 96 A CA 0.682 52.694 52.037 -0.042 0.000 0.628 96 A CB -0.561 18.419 19.000 -0.034 0.000 0.816 96 A HN 0.194 nan 8.150 nan 0.000 0.444 97 L N -0.871 120.324 121.223 -0.046 0.000 2.072 97 L HA -0.152 4.177 4.340 -0.018 0.000 0.205 97 L C 2.481 179.328 176.870 -0.038 0.000 1.079 97 L CA 1.547 56.358 54.840 -0.049 0.000 0.752 97 L CB -0.565 41.468 42.059 -0.043 0.000 0.906 97 L HN 0.268 nan 8.230 nan 0.000 0.436 98 K N 0.539 120.926 120.400 -0.021 0.000 2.015 98 K HA -0.268 4.041 4.320 -0.018 0.000 0.216 98 K C 2.093 178.665 176.600 -0.045 0.000 1.052 98 K CA 1.916 58.191 56.287 -0.020 0.000 0.937 98 K CB -0.541 31.953 32.500 -0.011 0.000 0.719 98 K HN 0.118 nan 8.250 nan 0.000 0.446 99 L N 0.911 122.093 121.223 -0.068 0.000 2.263 99 L HA -0.246 4.083 4.340 -0.018 0.000 0.216 99 L C 2.082 178.865 176.870 -0.144 0.000 1.111 99 L CA 1.519 56.290 54.840 -0.115 0.000 0.773 99 L CB -0.307 41.656 42.059 -0.160 0.000 0.906 99 L HN 0.214 nan 8.230 nan 0.000 0.439 100 T N -0.842 113.641 114.554 -0.118 0.000 2.821 100 T HA -0.166 4.173 4.350 -0.018 0.000 0.267 100 T C 1.452 176.106 174.700 -0.077 0.000 1.046 100 T CA 1.430 63.465 62.100 -0.108 0.000 1.139 100 T CB -0.074 68.743 68.868 -0.085 0.000 0.871 100 T HN 0.378 nan 8.240 nan 0.000 0.454 101 E N 0.724 120.889 120.200 -0.057 0.000 2.494 101 E HA 0.060 4.400 4.350 -0.018 0.000 0.193 101 E C 0.272 176.850 176.600 -0.038 0.000 1.074 101 E CA 0.117 56.495 56.400 -0.037 0.000 0.867 101 E CB 0.236 29.923 29.700 -0.023 0.000 0.924 101 E HN 0.379 nan 8.360 nan 0.000 0.502 102 Q N -0.407 119.361 119.800 -0.053 0.000 2.230 102 Q HA 0.158 4.487 4.340 -0.018 0.000 0.248 102 Q C -1.879 174.098 176.000 -0.039 0.000 0.915 102 Q CA -2.303 53.475 55.803 -0.042 0.000 0.900 102 Q CB 0.621 29.330 28.738 -0.048 0.000 1.229 102 Q HN -0.058 nan 8.270 nan 0.000 0.439 103 P HA -0.150 nan 4.420 nan 0.000 0.228 103 P C 0.387 177.677 177.300 -0.017 0.000 1.151 103 P CA 1.128 64.218 63.100 -0.017 0.000 0.770 103 P CB 0.440 32.135 31.700 -0.008 0.000 0.786 104 E N -0.089 120.098 120.200 -0.021 0.000 2.000 104 E HA -0.153 4.186 4.350 -0.018 0.000 0.199 104 E C 1.811 178.391 176.600 -0.033 0.000 1.011 104 E CA 1.149 57.542 56.400 -0.012 0.000 0.836 104 E CB -0.745 28.946 29.700 -0.016 0.000 0.778 104 E HN 0.237 nan 8.360 nan 0.000 0.462 105 L N 0.066 121.239 121.223 -0.084 0.000 2.354 105 L HA 0.143 4.472 4.340 -0.018 0.000 0.212 105 L C 2.438 179.268 176.870 -0.067 0.000 1.091 105 L CA 0.271 55.050 54.840 -0.100 0.000 0.828 105 L CB -0.274 41.659 42.059 -0.210 0.000 0.973 105 L HN 0.160 nan 8.230 nan 0.000 0.461 106 A N 1.810 124.596 122.820 -0.056 0.000 2.009 106 A HA -0.277 4.032 4.320 -0.018 0.000 0.222 106 A C 1.794 179.363 177.584 -0.025 0.000 1.175 106 A CA 2.476 54.490 52.037 -0.038 0.000 0.651 106 A CB -0.876 18.107 19.000 -0.029 0.000 0.815 106 A HN 0.765 nan 8.150 nan 0.000 0.459 107 N N -1.788 116.899 118.700 -0.021 0.000 2.325 107 N HA 0.062 4.791 4.740 -0.018 0.000 0.182 107 N C 1.155 176.658 175.510 -0.011 0.000 1.088 107 N CA 0.455 53.497 53.050 -0.013 0.000 0.879 107 N CB 0.068 38.550 38.487 -0.009 0.000 0.983 107 N HN 0.463 nan 8.380 nan 0.000 0.471 108 K N 0.633 121.024 120.400 -0.015 0.000 2.334 108 K HA 0.197 4.506 4.320 -0.018 0.000 0.195 108 K C 0.020 176.615 176.600 -0.009 0.000 1.045 108 K CA 0.174 56.454 56.287 -0.011 0.000 1.004 108 K CB 1.018 33.511 32.500 -0.011 0.000 0.837 108 K HN -0.062 nan 8.250 nan 0.000 0.510 109 V N 1.890 121.795 119.914 -0.015 0.000 2.435 109 V HA 0.067 4.176 4.120 -0.018 0.000 0.290 109 V C 0.244 176.336 176.094 -0.004 0.000 1.030 109 V CA -0.514 61.780 62.300 -0.009 0.000 0.881 109 V CB 1.604 33.410 31.823 -0.027 0.000 0.983 109 V HN 0.076 nan 8.190 nan 0.000 0.445 110 D N 3.495 123.901 120.400 0.011 0.000 2.373 110 D HA 0.209 4.838 4.640 -0.018 0.000 0.265 110 D C 0.671 176.971 176.300 -0.001 0.000 1.316 110 D CA 0.551 54.559 54.000 0.013 0.000 1.005 110 D CB 0.216 41.033 40.800 0.029 0.000 0.936 110 D HN 0.433 nan 8.370 nan 0.000 0.299 111 M N 0.714 120.323 119.600 0.015 0.000 2.274 111 M HA 0.271 4.740 4.480 -0.018 0.000 0.344 111 M C -0.365 175.909 176.300 -0.044 0.000 1.161 111 M CA -0.791 54.474 55.300 -0.058 0.000 1.126 111 M CB 2.264 34.838 32.600 -0.044 0.000 1.522 111 M HN 0.057 nan 8.290 nan 0.000 0.461 112 V N 2.576 122.378 119.914 -0.187 0.000 2.378 112 V HA 0.505 4.614 4.120 -0.018 0.000 0.288 112 V C -2.092 173.858 176.094 -0.240 0.000 1.016 112 V CA -0.344 61.891 62.300 -0.108 0.000 0.840 112 V CB 0.830 32.609 31.823 -0.074 0.000 0.994 112 V HN 0.844 nan 8.190 nan 0.000 0.431 113 W N 5.622 126.915 121.300 -0.012 0.000 2.429 113 W HA 0.677 5.330 4.660 -0.013 0.000 0.314 113 W C -0.096 176.457 176.519 0.058 0.000 1.062 113 W CA -0.693 56.660 57.345 0.014 0.000 1.211 113 W CB 1.586 31.028 29.460 -0.030 0.000 1.305 113 W HN 0.452 nan 8.180 nan 0.000 0.476 114 I N 4.562 125.308 120.570 0.294 0.000 2.312 114 I HA 0.049 4.208 4.170 -0.018 0.000 0.291 114 I C 1.039 177.340 176.117 0.307 0.000 1.031 114 I CA -0.302 61.126 61.300 0.214 0.000 1.293 114 I CB 0.906 38.997 38.000 0.150 0.000 1.403 114 I HN 0.458 nan 8.210 nan 0.000 0.484 115 V N 3.200 123.237 119.914 0.205 0.000 3.483 115 V HA 0.724 4.833 4.120 -0.018 0.000 0.301 115 V C 0.483 176.586 176.094 0.016 0.000 1.389 115 V CA 0.315 62.760 62.300 0.241 0.000 1.101 115 V CB -0.427 31.607 31.823 0.352 0.000 0.971 115 V HN 0.911 nan 8.190 nan 0.000 0.434 116 G N -1.394 107.190 108.800 -0.360 0.000 2.321 116 G HA2 0.456 4.405 3.960 -0.018 0.000 0.339 116 G HA3 0.456 4.405 3.960 -0.018 0.000 0.339 116 G C -0.216 174.491 174.900 -0.322 0.000 1.518 116 G CA -0.194 44.622 45.100 -0.474 0.000 0.994 116 G HN 0.884 nan 8.290 nan 0.000 0.668 117 G N -0.700 107.963 108.800 -0.228 0.000 2.695 117 G HA2 0.652 4.601 3.960 -0.018 0.000 0.213 117 G HA3 0.652 4.601 3.960 -0.018 0.000 0.213 117 G C 1.679 176.537 174.900 -0.070 0.000 1.406 117 G CA 1.172 46.196 45.100 -0.128 0.000 1.049 117 G HN 1.831 nan 8.290 nan 0.000 0.573 118 S N -0.149 115.631 115.700 0.132 0.000 2.370 118 S HA -0.225 4.235 4.470 -0.018 0.000 0.226 118 S C 2.553 177.219 174.600 0.109 0.000 1.033 118 S CA 2.182 60.512 58.200 0.216 0.000 1.011 118 S CB -0.917 62.383 63.200 0.166 0.000 0.852 118 S HN 0.935 nan 8.310 nan 0.000 0.457 119 S N 2.176 117.906 115.700 0.050 0.000 2.359 119 S HA -0.105 4.354 4.470 -0.018 0.000 0.224 119 S C 1.907 176.513 174.600 0.009 0.000 1.035 119 S CA 1.323 59.538 58.200 0.026 0.000 1.018 119 S CB -1.187 62.024 63.200 0.020 0.000 0.876 119 S HN 0.397 nan 8.310 nan 0.000 0.448 120 V N 0.435 120.322 119.914 -0.045 0.000 2.358 120 V HA -0.096 4.014 4.120 -0.018 0.000 0.246 120 V C 2.407 178.489 176.094 -0.020 0.000 1.047 120 V CA 1.602 63.857 62.300 -0.074 0.000 1.035 120 V CB -1.188 30.543 31.823 -0.155 0.000 0.658 120 V HN 0.419 nan 8.190 nan 0.000 0.452 121 Y N 0.835 121.166 120.300 0.051 0.000 2.145 121 Y HA -0.193 4.345 4.550 -0.020 0.000 0.286 121 Y C 2.562 178.428 175.900 -0.057 0.000 1.145 121 Y CA 1.609 59.730 58.100 0.036 0.000 1.148 121 Y CB -0.680 37.799 38.460 0.031 0.000 0.981 121 Y HN 0.156 nan 8.280 nan 0.000 0.507 122 K N 0.798 121.248 120.400 0.084 0.000 2.044 122 K HA -0.279 4.030 4.320 -0.018 0.000 0.210 122 K C 1.957 178.585 176.600 0.048 0.000 1.049 122 K CA 2.172 58.459 56.287 0.001 0.000 0.927 122 K CB -0.149 32.342 32.500 -0.016 0.000 0.713 122 K HN 0.624 nan 8.250 nan 0.000 0.443 123 E N -0.208 120.030 120.200 0.063 0.000 2.152 123 E HA -0.112 4.228 4.350 -0.018 0.000 0.192 123 E C 1.897 178.569 176.600 0.121 0.000 0.983 123 E CA 0.880 57.328 56.400 0.081 0.000 0.818 123 E CB -0.268 29.472 29.700 0.067 0.000 0.758 123 E HN 0.312 nan 8.360 nan 0.000 0.467 124 A N 1.891 124.782 122.820 0.118 0.000 1.865 124 A HA -0.171 4.138 4.320 -0.018 0.000 0.217 124 A C 2.314 180.017 177.584 0.200 0.000 1.191 124 A CA 1.925 54.039 52.037 0.128 0.000 0.623 124 A CB -0.723 18.359 19.000 0.138 0.000 0.826 124 A HN 0.300 nan 8.150 nan 0.000 0.444 125 M N -0.318 119.398 119.600 0.194 0.000 2.435 125 M HA -0.132 4.337 4.480 -0.018 0.000 0.262 125 M C 0.826 177.263 176.300 0.229 0.000 1.065 125 M CA 1.004 56.445 55.300 0.235 0.000 1.076 125 M CB -0.210 32.453 32.600 0.104 0.000 1.403 125 M HN 0.418 nan 8.290 nan 0.000 0.454 126 N N -1.935 116.868 118.700 0.170 0.000 2.273 126 N HA 0.013 4.742 4.740 -0.018 0.000 0.192 126 N C 0.232 175.812 175.510 0.116 0.000 1.132 126 N CA 0.105 53.227 53.050 0.120 0.000 0.887 126 N CB -0.063 38.471 38.487 0.079 0.000 1.048 126 N HN 0.341 nan 8.380 nan 0.000 0.490 127 H N 3.262 122.372 119.070 0.066 0.000 3.001 127 H HA 0.045 4.597 4.556 -0.006 0.000 0.334 127 H C -2.209 173.145 175.328 0.045 0.000 1.034 127 H CA -0.621 55.457 56.048 0.050 0.000 1.420 127 H CB 0.889 30.684 29.762 0.056 0.000 1.405 127 H HN 0.054 nan 8.280 nan 0.000 0.593 128 P HA 0.320 nan 4.420 nan 0.000 0.281 128 P C 0.037 177.309 177.300 -0.047 0.000 1.249 128 P CA 0.147 63.163 63.100 -0.139 0.000 0.810 128 P CB 1.584 33.183 31.700 -0.169 0.000 1.008 129 G N 0.169 108.986 108.800 0.029 0.000 2.409 129 G HA2 -0.105 3.844 3.960 -0.018 0.000 0.421 129 G HA3 -0.105 3.844 3.960 -0.018 0.000 0.421 129 G C -1.358 173.636 174.900 0.157 0.000 1.259 129 G CA -0.679 44.481 45.100 0.099 0.000 1.011 129 G HN 0.841 nan 8.290 nan 0.000 0.497 130 H N -0.356 118.746 119.070 0.054 0.000 2.690 130 H HA 0.763 5.306 4.556 -0.021 0.000 0.314 130 H C -0.204 175.165 175.328 0.068 0.000 1.069 130 H CA 0.293 56.367 56.048 0.043 0.000 1.436 130 H CB 1.049 30.832 29.762 0.035 0.000 1.462 130 H HN 1.029 nan 8.280 nan 0.000 0.511 131 L N 4.284 125.488 121.223 -0.031 0.000 2.505 131 L HA 0.457 4.786 4.340 -0.018 0.000 0.259 131 L C -1.662 175.206 176.870 -0.005 0.000 0.952 131 L CA -0.552 54.259 54.840 -0.049 0.000 0.840 131 L CB 1.724 43.869 42.059 0.142 0.000 1.358 131 L HN 0.631 nan 8.230 nan 0.000 0.409 132 K N 4.322 124.706 120.400 -0.026 0.000 2.316 132 K HA 0.717 5.026 4.320 -0.018 0.000 0.251 132 K C -1.735 174.939 176.600 0.124 0.000 0.934 132 K CA -0.875 55.421 56.287 0.015 0.000 0.802 132 K CB 2.173 34.613 32.500 -0.100 0.000 1.171 132 K HN 0.291 nan 8.250 nan 0.000 0.426 133 L N 3.119 124.387 121.223 0.074 0.000 2.325 133 L HA 0.434 4.763 4.340 -0.018 0.000 0.281 133 L C -0.961 175.930 176.870 0.035 0.000 1.004 133 L CA -0.367 54.552 54.840 0.131 0.000 0.823 133 L CB 0.496 42.560 42.059 0.009 0.000 1.236 133 L HN 0.494 nan 8.230 nan 0.000 0.415 134 F N 3.460 123.517 119.950 0.178 0.000 2.313 134 F HA 0.475 4.992 4.527 -0.018 0.000 0.369 134 F C 0.227 176.136 175.800 0.182 0.000 1.109 134 F CA -0.736 57.401 58.000 0.228 0.000 1.132 134 F CB 1.162 40.361 39.000 0.332 0.000 1.291 134 F HN 0.050 nan 8.300 nan 0.000 0.496 135 V N 2.464 122.527 119.914 0.249 0.000 2.398 135 V HA 0.391 4.501 4.120 -0.018 0.000 0.286 135 V C 0.026 176.214 176.094 0.156 0.000 1.026 135 V CA -0.695 61.664 62.300 0.098 0.000 0.868 135 V CB 1.720 33.562 31.823 0.031 0.000 0.982 135 V HN 0.633 nan 8.190 nan 0.000 0.443 136 T N 5.711 120.318 114.554 0.088 0.000 2.753 136 T HA 0.375 4.714 4.350 -0.018 0.000 0.297 136 T C 0.103 174.727 174.700 -0.128 0.000 0.981 136 T CA -0.614 61.486 62.100 0.002 0.000 0.956 136 T CB 0.318 69.151 68.868 -0.059 0.000 0.936 136 T HN 0.391 nan 8.240 nan 0.000 0.463 137 R N 3.378 123.807 120.500 -0.118 0.000 2.210 137 R HA 0.280 4.609 4.340 -0.018 0.000 0.338 137 R C -0.238 175.974 176.300 -0.147 0.000 1.062 137 R CA -0.589 55.446 56.100 -0.109 0.000 0.902 137 R CB 0.436 30.705 30.300 -0.052 0.000 1.050 137 R HN 0.524 nan 8.270 nan 0.000 0.461 138 I N 5.229 125.671 120.570 -0.214 0.000 2.308 138 I HA 0.119 4.279 4.170 -0.018 0.000 0.293 138 I C 1.164 177.238 176.117 -0.071 0.000 1.078 138 I CA -0.351 60.803 61.300 -0.244 0.000 1.292 138 I CB 0.720 38.354 38.000 -0.611 0.000 1.423 138 I HN 0.452 nan 8.210 nan 0.000 0.493 139 M N 7.164 126.742 119.600 -0.036 0.000 3.484 139 M HA 0.049 4.518 4.480 -0.018 0.000 0.196 139 M C 0.203 176.497 176.300 -0.010 0.000 1.359 139 M CA 0.415 55.701 55.300 -0.023 0.000 1.510 139 M CB -0.558 32.014 32.600 -0.046 0.000 1.284 139 M HN 0.599 nan 8.290 nan 0.000 0.463 140 Q N -2.577 117.232 119.800 0.015 0.000 2.756 140 Q HA 0.415 4.744 4.340 -0.018 0.000 0.295 140 Q C -1.769 174.204 176.000 -0.046 0.000 0.903 140 Q CA -1.234 54.530 55.803 -0.064 0.000 0.768 140 Q CB 1.038 29.669 28.738 -0.179 0.000 1.472 140 Q HN -0.060 nan 8.270 nan 0.000 0.416 141 D N 0.469 120.764 120.400 -0.175 0.000 2.256 141 D HA 0.549 5.178 4.640 -0.018 0.000 0.250 141 D C -1.455 174.641 176.300 -0.340 0.000 1.093 141 D CA 0.436 54.373 54.000 -0.104 0.000 0.882 141 D CB 0.536 41.294 40.800 -0.071 0.000 1.185 141 D HN 0.295 nan 8.370 nan 0.000 0.437 142 F N 0.619 120.660 119.950 0.152 0.000 2.557 142 F HA 0.171 4.687 4.527 -0.018 0.000 0.316 142 F C 0.519 176.390 175.800 0.118 0.000 1.141 142 F CA -1.027 57.067 58.000 0.155 0.000 0.922 142 F CB 1.527 40.682 39.000 0.259 0.000 1.194 142 F HN 0.160 nan 8.300 nan 0.000 0.443 143 E N 2.149 122.500 120.200 0.252 0.000 2.465 143 E HA 0.321 4.660 4.350 -0.018 0.000 0.260 143 E C -0.839 175.832 176.600 0.119 0.000 0.980 143 E CA 0.511 57.009 56.400 0.164 0.000 0.927 143 E CB 0.594 30.362 29.700 0.113 0.000 0.934 143 E HN 0.634 nan 8.360 nan 0.000 0.459 144 S N 2.439 118.190 115.700 0.084 0.000 2.618 144 S HA 0.188 4.647 4.470 -0.018 0.000 0.277 144 S C -0.772 173.751 174.600 -0.128 0.000 1.138 144 S CA -0.630 57.500 58.200 -0.116 0.000 0.844 144 S CB 1.422 64.430 63.200 -0.319 0.000 1.127 144 S HN 0.737 nan 8.310 nan 0.000 0.474 145 D N -0.699 119.541 120.400 -0.266 0.000 2.514 145 D HA 0.154 4.783 4.640 -0.018 0.000 0.225 145 D C 0.217 176.401 176.300 -0.194 0.000 1.159 145 D CA 0.104 54.043 54.000 -0.102 0.000 0.823 145 D CB 0.439 41.219 40.800 -0.032 0.000 1.097 145 D HN 0.423 nan 8.370 nan 0.000 0.519 146 T N -0.766 113.458 114.554 -0.549 0.000 2.916 146 T HA 0.620 4.959 4.350 -0.018 0.000 0.298 146 T C -1.775 172.461 174.700 -0.772 0.000 1.031 146 T CA -0.645 61.219 62.100 -0.393 0.000 0.993 146 T CB 0.724 69.518 68.868 -0.123 0.000 1.045 146 T HN -0.072 nan 8.240 nan 0.000 0.454 147 F N 2.850 122.862 119.950 0.105 0.000 2.561 147 F HA 0.682 5.197 4.527 -0.019 0.000 0.321 147 F C -0.269 175.634 175.800 0.172 0.000 1.065 147 F CA -1.349 56.733 58.000 0.136 0.000 0.934 147 F CB 1.343 40.398 39.000 0.093 0.000 1.215 147 F HN 0.559 nan 8.300 nan 0.000 0.471 148 F N 3.796 123.867 119.950 0.202 0.000 2.399 148 F HA 0.516 5.032 4.527 -0.018 0.000 0.342 148 F C -2.188 173.661 175.800 0.082 0.000 1.106 148 F CA -2.719 55.328 58.000 0.078 0.000 1.196 148 F CB 0.553 39.524 39.000 -0.048 0.000 1.163 148 F HN 0.186 nan 8.300 nan 0.000 0.547 149 P HA 0.076 nan 4.420 nan 0.000 0.274 149 P C -1.219 175.916 177.300 -0.275 0.000 1.231 149 P CA -0.452 62.434 63.100 -0.357 0.000 0.790 149 P CB 0.393 31.862 31.700 -0.386 0.000 0.951 150 E N 2.112 122.242 120.200 -0.116 0.000 2.413 150 E HA 0.090 4.430 4.350 -0.018 0.000 0.263 150 E C -0.785 175.763 176.600 -0.085 0.000 1.015 150 E CA -0.230 56.139 56.400 -0.051 0.000 0.916 150 E CB 0.164 29.849 29.700 -0.025 0.000 0.947 150 E HN 0.303 nan 8.360 nan 0.000 0.440 151 I N 3.134 123.662 120.570 -0.071 0.000 2.315 151 I HA 0.052 4.212 4.170 -0.018 0.000 0.291 151 I C 0.078 176.189 176.117 -0.010 0.000 1.006 151 I CA -0.667 60.553 61.300 -0.133 0.000 1.265 151 I CB 1.089 38.898 38.000 -0.318 0.000 1.387 151 I HN 0.565 nan 8.210 nan 0.000 0.475 152 D N 7.300 127.761 120.400 0.101 0.000 2.359 152 D HA 0.106 4.736 4.640 -0.018 0.000 0.250 152 D C 0.975 177.395 176.300 0.201 0.000 1.264 152 D CA 0.055 54.144 54.000 0.147 0.000 0.911 152 D CB 0.835 41.729 40.800 0.156 0.000 1.056 152 D HN 0.462 nan 8.370 nan 0.000 0.499 153 L N 2.842 124.149 121.223 0.140 0.000 2.549 153 L HA -0.070 4.259 4.340 -0.018 0.000 0.229 153 L C 1.819 178.763 176.870 0.125 0.000 1.158 153 L CA 0.646 55.581 54.840 0.159 0.000 0.842 153 L CB -0.076 42.062 42.059 0.133 0.000 0.952 153 L HN 0.406 nan 8.230 nan 0.000 0.452 154 E N 0.003 120.259 120.200 0.093 0.000 2.371 154 E HA -0.088 4.251 4.350 -0.018 0.000 0.194 154 E C 1.660 178.282 176.600 0.037 0.000 1.012 154 E CA 0.541 56.975 56.400 0.057 0.000 0.860 154 E CB 0.362 30.086 29.700 0.039 0.000 0.811 154 E HN 0.486 nan 8.360 nan 0.000 0.502 155 K N -0.343 120.082 120.400 0.043 0.000 2.240 155 K HA 0.096 4.406 4.320 -0.018 0.000 0.202 155 K C 0.076 176.578 176.600 -0.163 0.000 1.053 155 K CA 0.160 56.399 56.287 -0.080 0.000 0.973 155 K CB 0.480 32.887 32.500 -0.154 0.000 0.924 155 K HN -0.053 nan 8.250 nan 0.000 0.477 156 Y N 1.857 122.210 120.300 0.088 0.000 2.313 156 Y HA 0.201 4.749 4.550 -0.005 0.000 0.332 156 Y C 0.105 176.123 175.900 0.198 0.000 1.071 156 Y CA -0.494 57.695 58.100 0.147 0.000 1.169 156 Y CB 0.968 39.508 38.460 0.134 0.000 1.192 156 Y HN -0.329 nan 8.280 nan 0.000 0.487 157 K N 3.503 124.086 120.400 0.304 0.000 2.206 157 K HA 0.315 4.624 4.320 -0.018 0.000 0.264 157 K C -1.073 175.600 176.600 0.123 0.000 0.967 157 K CA -1.054 55.346 56.287 0.189 0.000 0.844 157 K CB 2.242 34.797 32.500 0.092 0.000 1.099 157 K HN 0.546 nan 8.250 nan 0.000 0.441 158 L N 4.172 125.381 121.223 -0.023 0.000 2.367 158 L HA 0.243 4.572 4.340 -0.018 0.000 0.275 158 L C -0.558 176.184 176.870 -0.213 0.000 1.129 158 L CA 0.020 54.611 54.840 -0.415 0.000 0.839 158 L CB 0.260 42.066 42.059 -0.422 0.000 1.133 158 L HN 0.465 nan 8.230 nan 0.000 0.453 159 L N 7.086 128.178 121.223 -0.219 0.000 2.395 159 L HA 0.312 4.641 4.340 -0.018 0.000 0.269 159 L C -1.177 175.659 176.870 -0.056 0.000 1.133 159 L CA -1.482 53.316 54.840 -0.070 0.000 0.812 159 L CB 0.413 42.465 42.059 -0.012 0.000 1.125 159 L HN 0.578 nan 8.230 nan 0.000 0.452 160 P HA -0.050 nan 4.420 nan 0.000 0.225 160 P C -0.751 176.563 177.300 0.024 0.000 1.156 160 P CA 0.770 63.870 63.100 0.001 0.000 0.787 160 P CB 0.321 32.028 31.700 0.011 0.000 0.802 161 E N -3.510 116.725 120.200 0.059 0.000 2.403 161 E HA 0.456 4.795 4.350 -0.018 0.000 0.280 161 E C -1.687 175.024 176.600 0.185 0.000 1.101 161 E CA -0.993 55.465 56.400 0.096 0.000 0.856 161 E CB 0.799 30.534 29.700 0.059 0.000 1.303 161 E HN -0.168 nan 8.360 nan 0.000 0.441 162 Y N 0.831 121.159 120.300 0.047 0.000 2.399 162 Y HA 0.328 4.867 4.550 -0.018 0.000 0.327 162 Y C -2.682 173.277 175.900 0.098 0.000 1.111 162 Y CA -1.825 56.321 58.100 0.077 0.000 1.047 162 Y CB 2.145 40.664 38.460 0.098 0.000 1.259 162 Y HN 0.428 nan 8.280 nan 0.000 0.434 163 P HA 0.189 nan 4.420 nan 0.000 0.263 163 P C 0.648 177.978 177.300 0.049 0.000 1.195 163 P CA 1.665 64.695 63.100 -0.116 0.000 0.762 163 P CB 0.736 32.309 31.700 -0.212 0.000 0.799 164 G N 1.729 110.583 108.800 0.090 0.000 2.159 164 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.256 164 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.256 164 G C -0.154 174.856 174.900 0.183 0.000 0.977 164 G CA -0.061 45.112 45.100 0.121 0.000 0.652 164 G HN 0.564 nan 8.290 nan 0.000 0.531 165 V N 1.684 121.736 119.914 0.229 0.000 2.376 165 V HA 0.546 4.656 4.120 -0.018 0.000 0.287 165 V C 0.493 176.690 176.094 0.172 0.000 1.015 165 V CA -1.115 61.319 62.300 0.224 0.000 0.834 165 V CB 1.496 33.539 31.823 0.366 0.000 1.001 165 V HN 0.247 nan 8.190 nan 0.000 0.428 166 L N 3.698 125.006 121.223 0.142 0.000 2.525 166 L HA 0.120 4.449 4.340 -0.018 0.000 0.278 166 L C 1.470 178.472 176.870 0.221 0.000 1.218 166 L CA 0.961 55.916 54.840 0.191 0.000 0.878 166 L CB 0.989 43.205 42.059 0.262 0.000 1.127 166 L HN 0.715 nan 8.230 nan 0.000 0.492 167 S N 0.256 116.036 115.700 0.134 0.000 2.517 167 S HA 0.050 4.509 4.470 -0.018 0.000 0.214 167 S C 0.175 174.801 174.600 0.044 0.000 0.991 167 S CA -0.236 58.018 58.200 0.091 0.000 0.906 167 S CB -0.176 63.061 63.200 0.062 0.000 0.789 167 S HN 0.831 nan 8.310 nan 0.000 0.513 168 D N 0.688 121.107 120.400 0.031 0.000 2.326 168 D HA 0.291 4.920 4.640 -0.018 0.000 0.251 168 D C -0.173 176.074 176.300 -0.088 0.000 1.023 168 D CA -0.675 53.310 54.000 -0.025 0.000 0.966 168 D CB 0.942 41.729 40.800 -0.022 0.000 1.156 168 D HN -0.158 nan 8.370 nan 0.000 0.494 169 V N 1.493 121.330 119.914 -0.130 0.000 2.540 169 V HA 0.011 4.120 4.120 -0.018 0.000 0.297 169 V C 0.584 176.501 176.094 -0.296 0.000 1.024 169 V CA -0.034 62.133 62.300 -0.223 0.000 1.105 169 V CB 0.115 31.833 31.823 -0.175 0.000 0.938 169 V HN 0.415 nan 8.190 nan 0.000 0.482 170 Q N 3.620 123.100 119.800 -0.533 0.000 2.204 170 Q HA 0.666 4.995 4.340 -0.018 0.000 0.254 170 Q C -0.394 175.158 176.000 -0.748 0.000 0.981 170 Q CA -0.581 54.826 55.803 -0.659 0.000 0.897 170 Q CB 2.458 30.608 28.738 -0.979 0.000 1.273 170 Q HN 0.854 nan 8.270 nan 0.000 0.464 171 E N 0.392 120.284 120.200 -0.514 0.000 2.304 171 E HA 0.392 4.732 4.350 -0.018 0.000 0.277 171 E C -1.618 174.904 176.600 -0.129 0.000 0.898 171 E CA -0.093 56.129 56.400 -0.297 0.000 0.764 171 E CB 1.696 31.296 29.700 -0.166 0.000 1.216 171 E HN 0.532 nan 8.360 nan 0.000 0.419 172 E N 2.985 123.181 120.200 -0.006 0.000 2.304 172 E HA 0.227 4.567 4.350 -0.018 0.000 0.277 172 E C -1.111 175.542 176.600 0.088 0.000 0.898 172 E CA -0.614 55.838 56.400 0.087 0.000 0.764 172 E CB 1.327 31.152 29.700 0.209 0.000 1.216 172 E HN 0.540 nan 8.360 nan 0.000 0.419 173 K N 1.584 122.026 120.400 0.068 0.000 3.077 173 K HA -0.277 4.032 4.320 -0.018 0.000 0.264 173 K C 0.539 177.181 176.600 0.070 0.000 1.008 173 K CA 0.703 57.032 56.287 0.071 0.000 0.740 173 K CB -1.475 31.081 32.500 0.094 0.000 1.273 173 K HN 1.038 nan 8.250 nan 0.000 0.477 174 G N -0.128 108.699 108.800 0.045 0.000 2.168 174 G HA2 -0.305 3.645 3.960 -0.018 0.000 0.257 174 G HA3 -0.305 3.645 3.960 -0.018 0.000 0.257 174 G C 0.129 175.054 174.900 0.042 0.000 0.997 174 G CA 0.649 45.769 45.100 0.034 0.000 0.708 174 G HN 0.453 nan 8.290 nan 0.000 0.520 175 I N 0.225 120.830 120.570 0.060 0.000 2.406 175 I HA 0.363 4.523 4.170 -0.018 0.000 0.290 175 I C 0.260 176.384 176.117 0.012 0.000 0.999 175 I CA -0.806 60.543 61.300 0.082 0.000 1.124 175 I CB 1.690 39.787 38.000 0.162 0.000 1.289 175 I HN -0.102 nan 8.210 nan 0.000 0.441 176 K N 6.586 126.965 120.400 -0.035 0.000 2.201 176 K HA 0.538 4.847 4.320 -0.018 0.000 0.278 176 K C -1.330 175.202 176.600 -0.114 0.000 1.027 176 K CA -0.555 55.642 56.287 -0.150 0.000 0.909 176 K CB 1.466 33.893 32.500 -0.122 0.000 1.062 176 K HN 0.494 nan 8.250 nan 0.000 0.465 177 Y N -0.522 119.632 120.300 -0.243 0.000 2.615 177 Y HA 0.552 5.091 4.550 -0.018 0.000 0.341 177 Y C -1.156 174.484 175.900 -0.433 0.000 1.089 177 Y CA -1.468 56.423 58.100 -0.348 0.000 1.049 177 Y CB 1.346 39.543 38.460 -0.439 0.000 1.296 177 Y HN 0.481 nan 8.280 nan 0.000 0.470 178 K N 0.911 121.148 120.400 -0.272 0.000 2.527 178 K HA 0.634 4.943 4.320 -0.018 0.000 0.260 178 K C -2.186 174.181 176.600 -0.388 0.000 0.937 178 K CA -0.697 55.366 56.287 -0.373 0.000 0.826 178 K CB 2.040 34.427 32.500 -0.189 0.000 1.359 178 K HN 0.532 nan 8.250 nan 0.000 0.434 179 F N 1.409 121.343 119.950 -0.026 0.000 2.404 179 F HA 0.371 4.887 4.527 -0.019 0.000 0.345 179 F C 0.030 175.822 175.800 -0.015 0.000 1.110 179 F CA -0.372 57.599 58.000 -0.047 0.000 1.130 179 F CB 1.372 40.288 39.000 -0.140 0.000 1.129 179 F HN 0.480 nan 8.300 nan 0.000 0.500 180 E N 1.692 122.007 120.200 0.191 0.000 2.288 180 E HA 0.721 5.061 4.350 -0.018 0.000 0.268 180 E C -1.521 175.050 176.600 -0.049 0.000 0.885 180 E CA -1.112 55.302 56.400 0.023 0.000 0.767 180 E CB 2.996 32.677 29.700 -0.032 0.000 1.220 180 E HN 0.284 nan 8.360 nan 0.000 0.427 181 V N 2.397 122.136 119.914 -0.291 0.000 2.483 181 V HA 0.370 4.479 4.120 -0.018 0.000 0.297 181 V C -1.373 174.431 176.094 -0.484 0.000 1.027 181 V CA -0.893 61.111 62.300 -0.494 0.000 0.855 181 V CB 0.437 31.804 31.823 -0.761 0.000 0.995 181 V HN 0.587 nan 8.190 nan 0.000 0.424 182 Y N 2.047 122.208 120.300 -0.231 0.000 2.429 182 Y HA 0.687 5.225 4.550 -0.020 0.000 0.342 182 Y C 0.184 176.092 175.900 0.013 0.000 1.004 182 Y CA -0.703 57.376 58.100 -0.034 0.000 1.075 182 Y CB 2.088 40.565 38.460 0.029 0.000 1.214 182 Y HN 0.680 nan 8.280 nan 0.000 0.455 183 E N 2.864 123.218 120.200 0.257 0.000 2.266 183 E HA 0.468 4.808 4.350 -0.018 0.000 0.268 183 E C -1.568 175.137 176.600 0.175 0.000 0.879 183 E CA -0.991 55.536 56.400 0.211 0.000 0.762 183 E CB 1.802 31.594 29.700 0.154 0.000 1.199 183 E HN 0.630 nan 8.360 nan 0.000 0.422 184 K N 3.041 123.498 120.400 0.095 0.000 2.443 184 K HA 0.442 4.752 4.320 -0.018 0.000 0.251 184 K C -1.530 175.127 176.600 0.095 0.000 0.972 184 K CA -0.737 55.475 56.287 -0.125 0.000 0.833 184 K CB 1.727 33.840 32.500 -0.644 0.000 1.317 184 K HN 0.550 nan 8.250 nan 0.000 0.441 185 N N 2.369 121.072 118.700 0.005 0.000 2.793 185 N HA 0.080 4.809 4.740 -0.018 0.000 0.251 185 N C -2.188 173.303 175.510 -0.031 0.000 1.308 185 N CA -0.377 52.685 53.050 0.020 0.000 0.781 185 N CB 0.667 39.122 38.487 -0.054 0.000 1.439 185 N HN 0.786 nan 8.380 nan 0.000 0.562 186 D N 0.000 120.384 120.400 -0.027 0.000 6.856 186 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 186 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 186 D CB 0.000 40.764 40.800 -0.059 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683