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 1jkj_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.670 174.600 0.117 0.000 1.055 1 S CA 0.000 58.280 58.200 0.134 0.000 1.107 1 S CB 0.000 63.258 63.200 0.096 0.000 0.593 2 I N -1.306 119.326 120.570 0.103 0.000 3.145 2 I HA 0.693 4.862 4.170 -0.000 0.000 0.313 2 I C 0.884 176.987 176.117 -0.023 0.000 1.122 2 I CA -1.518 59.785 61.300 0.006 0.000 0.987 2 I CB 1.284 39.216 38.000 -0.112 0.000 1.236 2 I HN 0.895 nan 8.210 nan 0.000 0.453 3 L N 0.700 121.890 121.223 -0.056 0.000 3.447 3 L HA -0.302 4.038 4.340 -0.000 0.000 0.337 3 L C 0.360 177.210 176.870 -0.032 0.000 4.145 3 L CA 2.318 57.124 54.840 -0.057 0.000 1.229 3 L CB -1.425 40.588 42.059 -0.077 0.000 3.307 3 L HN 0.836 nan 8.230 nan 0.000 0.751 4 I N -2.335 118.226 120.570 -0.015 0.000 2.934 4 I HA 0.811 4.980 4.170 -0.000 0.000 0.306 4 I C -1.064 175.062 176.117 0.014 0.000 1.110 4 I CA -0.567 60.730 61.300 -0.005 0.000 1.019 4 I CB 2.268 40.261 38.000 -0.011 0.000 1.227 4 I HN 0.260 nan 8.210 nan 0.000 0.434 5 D N 1.354 121.766 120.400 0.019 0.000 2.838 5 D HA 0.225 4.865 4.640 -0.000 0.000 0.334 5 D C 0.159 176.480 176.300 0.034 0.000 1.315 5 D CA -0.668 53.351 54.000 0.032 0.000 0.917 5 D CB 0.756 41.573 40.800 0.028 0.000 1.435 5 D HN 0.684 nan 8.370 nan 0.000 0.517 6 K N -0.670 119.751 120.400 0.036 0.000 2.281 6 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 6 K C 0.594 177.208 176.600 0.023 0.000 1.046 6 K CA 1.115 57.422 56.287 0.033 0.000 0.938 6 K CB -0.446 32.069 32.500 0.025 0.000 0.737 6 K HN 0.195 nan 8.250 nan 0.000 0.458 7 N N 0.775 119.486 118.700 0.017 0.000 2.422 7 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 7 N C -0.212 175.301 175.510 0.006 0.000 1.080 7 N CA 0.490 53.546 53.050 0.010 0.000 0.893 7 N CB 0.165 38.656 38.487 0.007 0.000 0.973 7 N HN 0.135 nan 8.380 nan 0.000 0.456 8 T N 2.283 116.841 114.554 0.007 0.000 2.792 8 T HA 0.032 4.382 4.350 -0.000 0.000 0.286 8 T C 0.472 175.172 174.700 -0.001 0.000 0.970 8 T CA 0.508 62.607 62.100 -0.000 0.000 1.187 8 T CB 0.321 69.189 68.868 -0.001 0.000 0.915 8 T HN -0.013 nan 8.240 nan 0.000 0.529 9 K N 2.706 123.100 120.400 -0.009 0.000 2.201 9 K HA 0.539 4.859 4.320 -0.000 0.000 0.278 9 K C -0.677 175.910 176.600 -0.020 0.000 1.027 9 K CA -0.562 55.717 56.287 -0.012 0.000 0.909 9 K CB 1.209 33.699 32.500 -0.017 0.000 1.062 9 K HN 0.306 nan 8.250 nan 0.000 0.465 10 V N 4.974 124.877 119.914 -0.019 0.000 2.604 10 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 10 V C -0.159 175.906 176.094 -0.048 0.000 1.043 10 V CA -1.015 61.270 62.300 -0.025 0.000 0.888 10 V CB 1.276 33.096 31.823 -0.005 0.000 0.995 10 V HN 0.679 nan 8.190 nan 0.000 0.429 11 I N 0.979 121.516 120.570 -0.054 0.000 2.750 11 I HA 0.818 4.988 4.170 -0.000 0.000 0.308 11 I C -0.438 175.644 176.117 -0.058 0.000 1.016 11 I CA -0.504 60.743 61.300 -0.088 0.000 1.098 11 I CB 1.974 39.937 38.000 -0.063 0.000 1.279 11 I HN 0.679 nan 8.210 nan 0.000 0.454 12 C N 4.168 123.404 119.300 -0.107 0.000 2.319 12 C HA 0.455 4.915 4.460 -0.000 0.000 0.323 12 C C -0.151 174.931 174.990 0.154 0.000 1.277 12 C CA -0.160 58.902 59.018 0.073 0.000 1.517 12 C CB 0.942 28.807 27.740 0.208 0.000 2.206 12 C HN 0.904 nan 8.230 nan 0.000 0.486 13 Q N 3.016 122.916 119.800 0.167 0.000 2.279 13 Q HA 0.472 4.812 4.340 -0.000 0.000 0.256 13 Q C 0.996 177.147 176.000 0.251 0.000 0.937 13 Q CA 0.785 56.690 55.803 0.170 0.000 0.933 13 Q CB 1.430 30.229 28.738 0.101 0.000 1.189 13 Q HN 1.272 nan 8.270 nan 0.000 0.417 14 G N 2.284 111.228 108.800 0.241 0.000 2.132 14 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.234 14 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.234 14 G C 0.238 175.310 174.900 0.287 0.000 0.989 14 G CA 0.133 45.375 45.100 0.236 0.000 0.676 14 G HN 0.718 nan 8.290 nan 0.000 0.522 15 F N 2.424 122.452 119.950 0.130 0.000 2.147 15 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 15 F C 2.616 178.444 175.800 0.046 0.000 1.084 15 F CA 2.891 60.970 58.000 0.132 0.000 1.268 15 F CB -0.425 38.663 39.000 0.146 0.000 1.009 15 F HN 0.412 nan 8.300 nan 0.000 0.486 16 T N -2.016 112.424 114.554 -0.190 0.000 3.129 16 T HA 0.349 4.699 4.350 -0.000 0.000 0.251 16 T C 1.167 175.706 174.700 -0.267 0.000 1.117 16 T CA 0.197 61.953 62.100 -0.574 0.000 1.034 16 T CB -0.906 67.657 68.868 -0.510 0.000 0.968 16 T HN 0.312 nan 8.240 nan 0.000 0.526 17 G N 0.698 109.449 108.800 -0.081 0.000 2.580 17 G HA2 0.414 4.374 3.960 -0.000 0.000 0.278 17 G HA3 0.414 4.374 3.960 -0.000 0.000 0.278 17 G C 0.843 175.740 174.900 -0.005 0.000 1.212 17 G CA -0.304 44.787 45.100 -0.014 0.000 0.939 17 G HN 0.193 nan 8.290 nan 0.000 0.513 18 S N -0.151 115.558 115.700 0.016 0.000 2.359 18 S HA -0.167 4.302 4.470 -0.000 0.000 0.222 18 S C 2.425 177.042 174.600 0.029 0.000 1.038 18 S CA 1.382 59.593 58.200 0.019 0.000 1.051 18 S CB -0.247 62.961 63.200 0.014 0.000 0.944 18 S HN 0.570 nan 8.310 nan 0.000 0.433 19 Q N 0.593 120.419 119.800 0.044 0.000 2.123 19 Q HA 0.053 4.393 4.340 -0.000 0.000 0.199 19 Q C 2.466 178.322 176.000 -0.240 0.000 0.966 19 Q CA 1.381 57.214 55.803 0.049 0.000 0.845 19 Q CB -1.151 27.700 28.738 0.189 0.000 0.907 19 Q HN 0.608 nan 8.270 nan 0.000 0.439 20 G N 0.287 108.950 108.800 -0.228 0.000 2.418 20 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 20 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 20 G C 1.485 176.335 174.900 -0.083 0.000 1.158 20 G CA 1.426 46.376 45.100 -0.251 0.000 0.771 20 G HN 0.328 nan 8.290 nan 0.000 0.545 21 T N 0.742 115.275 114.554 -0.035 0.000 2.643 21 T HA -0.113 4.236 4.350 -0.000 0.000 0.264 21 T C 1.931 176.584 174.700 -0.079 0.000 1.045 21 T CA 1.205 63.296 62.100 -0.015 0.000 1.155 21 T CB -0.370 68.536 68.868 0.064 0.000 0.863 21 T HN 0.210 nan 8.240 nan 0.000 0.420 22 F N 1.951 121.783 119.950 -0.197 0.000 2.065 22 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 22 F C 2.537 178.137 175.800 -0.333 0.000 1.112 22 F CA 1.711 59.542 58.000 -0.281 0.000 1.212 22 F CB -0.451 38.321 39.000 -0.379 0.000 0.975 22 F HN 0.295 nan 8.300 nan 0.000 0.476 23 H N -1.099 117.852 119.070 -0.200 0.000 2.495 23 H HA -0.007 4.549 4.556 -0.000 0.000 0.287 23 H C 2.475 177.720 175.328 -0.138 0.000 1.033 23 H CA 1.197 57.114 56.048 -0.218 0.000 1.307 23 H CB -0.363 29.335 29.762 -0.107 0.000 1.401 23 H HN 0.292 nan 8.280 nan 0.000 0.555 24 S N 0.499 116.195 115.700 -0.007 0.000 2.371 24 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 24 S C 1.985 176.591 174.600 0.010 0.000 1.029 24 S CA 0.764 59.040 58.200 0.126 0.000 0.978 24 S CB 0.099 63.521 63.200 0.370 0.000 0.833 24 S HN 0.530 nan 8.310 nan 0.000 0.466 25 E N 0.925 121.045 120.200 -0.133 0.000 2.085 25 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 25 E C 2.326 178.830 176.600 -0.161 0.000 0.994 25 E CA 0.994 57.294 56.400 -0.166 0.000 0.801 25 E CB -0.106 29.440 29.700 -0.256 0.000 0.743 25 E HN 0.355 nan 8.360 nan 0.000 0.453 26 Q N 0.218 119.858 119.800 -0.267 0.000 2.050 26 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 26 Q C 2.254 178.255 176.000 0.002 0.000 0.980 26 Q CA 1.590 57.299 55.803 -0.156 0.000 0.840 26 Q CB -0.559 28.061 28.738 -0.197 0.000 0.898 26 Q HN 0.305 nan 8.270 nan 0.000 0.424 27 A N 0.621 123.455 122.820 0.024 0.000 1.902 27 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 27 A C 2.236 179.881 177.584 0.101 0.000 1.181 27 A CA 1.080 53.160 52.037 0.071 0.000 0.623 27 A CB -0.657 18.394 19.000 0.085 0.000 0.818 27 A HN 0.302 nan 8.150 nan 0.000 0.443 28 I N -0.265 120.345 120.570 0.067 0.000 2.179 28 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 28 I C 2.939 179.090 176.117 0.057 0.000 1.088 28 I CA 1.074 62.409 61.300 0.059 0.000 1.357 28 I CB -0.245 37.779 38.000 0.039 0.000 1.051 28 I HN 0.348 nan 8.210 nan 0.000 0.409 29 A N -0.384 122.464 122.820 0.047 0.000 1.978 29 A HA -0.286 4.033 4.320 -0.000 0.000 0.220 29 A C 2.209 179.845 177.584 0.086 0.000 1.170 29 A CA 1.469 53.535 52.037 0.048 0.000 0.636 29 A CB -0.952 18.070 19.000 0.037 0.000 0.810 29 A HN 0.560 nan 8.150 nan 0.000 0.448 30 Y N -0.366 119.929 120.300 -0.008 0.000 2.561 30 Y HA 0.251 4.801 4.550 -0.000 0.000 0.291 30 Y C 1.667 177.562 175.900 -0.009 0.000 1.141 30 Y CA 0.901 58.994 58.100 -0.012 0.000 1.303 30 Y CB 0.079 38.522 38.460 -0.028 0.000 1.015 30 Y HN 0.474 nan 8.280 nan 0.000 0.547 31 G N -0.380 108.473 108.800 0.089 0.000 2.179 31 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 31 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 31 G C 0.297 175.251 174.900 0.090 0.000 0.990 31 G CA 0.193 45.316 45.100 0.039 0.000 0.646 31 G HN 0.299 nan 8.290 nan 0.000 0.517 32 T N 1.445 116.089 114.554 0.149 0.000 2.928 32 T HA 0.296 4.646 4.350 -0.000 0.000 0.305 32 T C 0.865 175.604 174.700 0.065 0.000 1.035 32 T CA 0.384 62.550 62.100 0.111 0.000 1.145 32 T CB 0.777 69.705 68.868 0.100 0.000 0.963 32 T HN 0.290 nan 8.240 nan 0.000 0.545 33 K N 3.850 124.277 120.400 0.045 0.000 2.243 33 K HA 0.132 4.452 4.320 -0.000 0.000 0.232 33 K C 0.110 176.721 176.600 0.017 0.000 1.237 33 K CA -0.219 56.084 56.287 0.028 0.000 1.161 33 K CB -0.038 32.473 32.500 0.019 0.000 1.505 33 K HN 0.351 nan 8.250 nan 0.000 0.271 34 M N 2.139 121.752 119.600 0.022 0.000 2.217 34 M HA -0.007 4.473 4.480 -0.000 0.000 0.352 34 M C 1.134 177.426 176.300 -0.014 0.000 1.376 34 M CA 0.241 55.540 55.300 -0.003 0.000 1.107 34 M CB 0.824 33.435 32.600 0.017 0.000 1.723 34 M HN 0.251 nan 8.290 nan 0.000 0.461 35 V N 0.563 120.455 119.914 -0.036 0.000 3.528 35 V HA 0.695 4.815 4.120 -0.000 0.000 0.294 35 V C 0.604 176.701 176.094 0.006 0.000 1.404 35 V CA 0.501 62.798 62.300 -0.005 0.000 1.065 35 V CB 0.004 31.829 31.823 0.003 0.000 0.904 35 V HN 0.953 nan 8.190 nan 0.000 0.435 36 G N -1.366 107.368 108.800 -0.110 0.000 2.320 36 G HA2 0.556 4.516 3.960 -0.000 0.000 0.297 36 G HA3 0.556 4.516 3.960 -0.000 0.000 0.297 36 G C -0.713 173.920 174.900 -0.445 0.000 1.344 36 G CA 0.044 45.056 45.100 -0.146 0.000 0.851 36 G HN 0.967 nan 8.290 nan 0.000 0.567 37 G N -1.872 106.700 108.800 -0.380 0.000 2.694 37 G HA2 0.754 4.714 3.960 -0.000 0.000 0.290 37 G HA3 0.754 4.714 3.960 -0.000 0.000 0.290 37 G C -1.627 173.374 174.900 0.169 0.000 1.386 37 G CA -0.467 44.448 45.100 -0.308 0.000 0.872 37 G HN 1.328 nan 8.290 nan 0.000 0.475 38 V N 0.375 120.404 119.914 0.192 0.000 2.444 38 V HA 0.722 4.842 4.120 -0.000 0.000 0.294 38 V C -0.373 175.823 176.094 0.169 0.000 1.022 38 V CA -0.494 61.925 62.300 0.199 0.000 0.850 38 V CB 1.755 33.666 31.823 0.148 0.000 0.992 38 V HN 0.785 nan 8.190 nan 0.000 0.426 39 T N 6.602 121.232 114.554 0.126 0.000 3.186 39 T HA 0.342 4.692 4.350 -0.000 0.000 0.320 39 T C -2.844 171.875 174.700 0.031 0.000 0.955 39 T CA -1.070 61.071 62.100 0.068 0.000 1.030 39 T CB 1.910 70.799 68.868 0.036 0.000 1.013 39 T HN 0.319 nan 8.240 nan 0.000 0.454 40 P HA 0.205 nan 4.420 nan 0.000 0.261 40 P C 1.125 178.412 177.300 -0.022 0.000 1.173 40 P CA 1.371 64.467 63.100 -0.006 0.000 0.760 40 P CB 0.343 32.021 31.700 -0.036 0.000 0.783 41 G N 2.969 111.761 108.800 -0.013 0.000 2.217 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 41 G C 0.610 175.497 174.900 -0.023 0.000 0.990 41 G CA -0.029 45.058 45.100 -0.022 0.000 0.627 41 G HN 0.555 nan 8.290 nan 0.000 0.522 42 K N 0.697 121.086 120.400 -0.019 0.000 2.564 42 K HA 0.391 4.710 4.320 -0.000 0.000 0.205 42 K C 1.159 177.738 176.600 -0.035 0.000 1.053 42 K CA 0.074 56.342 56.287 -0.032 0.000 1.072 42 K CB 1.089 33.561 32.500 -0.047 0.000 0.822 42 K HN 0.387 nan 8.250 nan 0.000 0.497 43 G N -0.183 108.605 108.800 -0.019 0.000 2.432 43 G HA2 0.325 4.285 3.960 -0.000 0.000 0.239 43 G HA3 0.325 4.285 3.960 -0.000 0.000 0.239 43 G C 0.955 175.815 174.900 -0.067 0.000 1.291 43 G CA 0.577 45.656 45.100 -0.034 0.000 0.863 43 G HN 0.351 nan 8.290 nan 0.000 0.560 44 G N 0.600 109.314 108.800 -0.142 0.000 2.176 44 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.253 44 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.253 44 G C 0.674 175.517 174.900 -0.094 0.000 0.979 44 G CA 1.270 46.305 45.100 -0.109 0.000 0.641 44 G HN 1.730 nan 8.290 nan 0.000 0.530 45 T N -1.582 112.914 114.554 -0.095 0.000 2.910 45 T HA 0.799 5.149 4.350 -0.000 0.000 0.279 45 T C 0.194 174.866 174.700 -0.048 0.000 0.989 45 T CA 0.512 62.580 62.100 -0.054 0.000 0.968 45 T CB 2.161 71.006 68.868 -0.038 0.000 1.135 45 T HN 1.386 nan 8.240 nan 0.000 0.562 46 T N -1.414 113.145 114.554 0.008 0.000 2.906 46 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 46 T C -1.337 173.449 174.700 0.143 0.000 1.061 46 T CA -0.760 61.375 62.100 0.059 0.000 1.000 46 T CB 1.588 70.473 68.868 0.028 0.000 1.103 46 T HN 1.136 nan 8.240 nan 0.000 0.486 47 H N 1.542 120.649 119.070 0.063 0.000 3.026 47 H HA 0.458 5.014 4.556 -0.000 0.000 0.352 47 H C 0.193 175.536 175.328 0.026 0.000 1.090 47 H CA -0.963 55.055 56.048 -0.050 0.000 1.268 47 H CB 0.752 30.377 29.762 -0.228 0.000 1.816 47 H HN 0.888 nan 8.280 nan 0.000 0.518 48 L N 4.188 125.172 121.223 -0.398 0.000 3.843 48 L HA -0.264 4.076 4.340 -0.000 0.000 0.411 48 L C 1.127 177.991 176.870 -0.010 0.000 1.205 48 L CA 0.927 55.632 54.840 -0.225 0.000 0.945 48 L CB -1.776 40.163 42.059 -0.199 0.000 1.929 48 L HN 1.166 nan 8.230 nan 0.000 0.934 49 G N -0.464 108.338 108.800 0.004 0.000 2.179 49 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 49 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 49 G C 0.048 174.994 174.900 0.075 0.000 1.010 49 G CA 0.828 45.949 45.100 0.034 0.000 0.736 49 G HN 0.397 nan 8.290 nan 0.000 0.513 50 L N 0.474 121.785 121.223 0.148 0.000 2.323 50 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 50 L C -1.954 174.989 176.870 0.121 0.000 1.012 50 L CA -2.692 52.232 54.840 0.141 0.000 0.820 50 L CB 2.555 44.706 42.059 0.154 0.000 1.334 50 L HN -0.119 nan 8.230 nan 0.000 0.427 51 P HA 0.147 nan 4.420 nan 0.000 0.278 51 P C -1.073 176.028 177.300 -0.331 0.000 1.238 51 P CA -0.247 62.733 63.100 -0.200 0.000 0.794 51 P CB 1.627 33.147 31.700 -0.300 0.000 0.955 52 V N 3.789 123.468 119.914 -0.391 0.000 2.459 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 52 V C -0.006 175.737 176.094 -0.584 0.000 1.029 52 V CA -0.294 61.861 62.300 -0.241 0.000 0.874 52 V CB 0.566 32.392 31.823 0.005 0.000 0.985 52 V HN 0.365 nan 8.190 nan 0.000 0.438 53 F N 2.351 122.336 119.950 0.059 0.000 2.492 53 F HA 0.511 5.038 4.527 -0.000 0.000 0.327 53 F C 1.384 177.200 175.800 0.027 0.000 1.079 53 F CA -0.815 57.203 58.000 0.030 0.000 0.967 53 F CB 1.331 40.337 39.000 0.010 0.000 1.169 53 F HN 0.333 nan 8.300 nan 0.000 0.472 54 N N -0.154 118.660 118.700 0.189 0.000 2.331 54 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 54 N C 0.456 176.029 175.510 0.105 0.000 1.019 54 N CA 1.020 54.134 53.050 0.106 0.000 0.881 54 N CB 0.091 38.621 38.487 0.072 0.000 0.972 54 N HN 0.756 nan 8.380 nan 0.000 0.435 55 T N -4.070 110.564 114.554 0.134 0.000 2.883 55 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 55 T C 1.155 175.886 174.700 0.051 0.000 1.117 55 T CA -0.793 61.351 62.100 0.073 0.000 1.006 55 T CB 1.576 70.467 68.868 0.039 0.000 1.191 55 T HN -0.258 nan 8.240 nan 0.000 0.508 56 V N 1.510 121.432 119.914 0.013 0.000 2.515 56 V HA -0.049 4.070 4.120 -0.000 0.000 0.250 56 V C 2.915 178.955 176.094 -0.090 0.000 1.058 56 V CA 1.506 63.789 62.300 -0.028 0.000 1.064 56 V CB -0.913 30.898 31.823 -0.020 0.000 0.675 56 V HN 0.834 nan 8.190 nan 0.000 0.461 57 R N 0.023 120.482 120.500 -0.068 0.000 2.081 57 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 57 R C 2.360 178.572 176.300 -0.146 0.000 1.131 57 R CA 1.698 57.745 56.100 -0.089 0.000 0.960 57 R CB -0.264 30.005 30.300 -0.052 0.000 0.856 57 R HN 0.618 nan 8.270 nan 0.000 0.436 58 E N 0.377 120.498 120.200 -0.132 0.000 2.058 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 58 E C 2.082 178.303 176.600 -0.632 0.000 0.997 58 E CA 1.256 57.539 56.400 -0.195 0.000 0.801 58 E CB -0.166 29.551 29.700 0.028 0.000 0.746 58 E HN 0.364 nan 8.360 nan 0.000 0.450 59 A N 0.996 123.343 122.820 -0.789 0.000 1.883 59 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 59 A C 2.525 179.706 177.584 -0.672 0.000 1.186 59 A CA 1.475 52.764 52.037 -1.248 0.000 0.624 59 A CB -0.776 17.950 19.000 -0.457 0.000 0.822 59 A HN 0.136 nan 8.150 nan 0.000 0.444 60 V N -0.362 119.333 119.914 -0.366 0.000 2.427 60 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 60 V C 3.011 178.982 176.094 -0.204 0.000 1.051 60 V CA 1.860 64.024 62.300 -0.226 0.000 1.048 60 V CB -1.116 30.620 31.823 -0.145 0.000 0.666 60 V HN 0.632 nan 8.190 nan 0.000 0.456 61 A N -0.054 122.635 122.820 -0.218 0.000 1.898 61 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 61 A C 2.358 179.850 177.584 -0.154 0.000 1.181 61 A CA 1.828 53.775 52.037 -0.151 0.000 0.620 61 A CB -0.645 18.282 19.000 -0.122 0.000 0.819 61 A HN 0.550 nan 8.150 nan 0.000 0.442 62 A N -0.905 121.762 122.820 -0.256 0.000 2.014 62 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 62 A C 2.159 179.684 177.584 -0.098 0.000 1.163 62 A CA 2.230 54.170 52.037 -0.162 0.000 0.652 62 A CB -0.574 18.312 19.000 -0.190 0.000 0.808 62 A HN 0.795 nan 8.150 nan 0.000 0.449 63 T N -6.757 107.704 114.554 -0.155 0.000 2.958 63 T HA 0.418 4.768 4.350 -0.000 0.000 0.256 63 T C 1.398 176.057 174.700 -0.068 0.000 0.983 63 T CA 1.100 63.154 62.100 -0.076 0.000 0.924 63 T CB 0.222 69.050 68.868 -0.066 0.000 1.136 63 T HN 1.660 nan 8.240 nan 0.000 0.506 64 G N 1.976 110.723 108.800 -0.089 0.000 2.155 64 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.257 64 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.257 64 G C 0.415 175.279 174.900 -0.060 0.000 0.983 64 G CA 0.091 45.152 45.100 -0.065 0.000 0.676 64 G HN 1.339 nan 8.290 nan 0.000 0.528 65 A N 0.001 122.778 122.820 -0.072 0.000 2.531 65 A HA 0.580 4.900 4.320 -0.000 0.000 0.236 65 A C 1.545 179.095 177.584 -0.056 0.000 1.062 65 A CA 1.724 53.726 52.037 -0.060 0.000 0.760 65 A CB 0.245 19.204 19.000 -0.069 0.000 0.995 65 A HN 1.605 nan 8.150 nan 0.000 0.501 66 T N -1.342 113.186 114.554 -0.044 0.000 3.003 66 T HA 0.566 4.916 4.350 -0.000 0.000 0.261 66 T C 0.345 175.019 174.700 -0.042 0.000 1.003 66 T CA 0.559 62.633 62.100 -0.043 0.000 0.917 66 T CB 0.015 68.862 68.868 -0.036 0.000 1.084 66 T HN 1.514 nan 8.240 nan 0.000 0.522 67 A N 0.685 123.481 122.820 -0.040 0.000 2.401 67 A HA 0.827 5.147 4.320 -0.000 0.000 0.310 67 A C -0.515 177.046 177.584 -0.038 0.000 1.075 67 A CA -0.758 51.255 52.037 -0.040 0.000 0.746 67 A CB 2.025 21.005 19.000 -0.035 0.000 1.277 67 A HN 0.254 nan 8.150 nan 0.000 0.425 68 S N 0.413 116.089 115.700 -0.040 0.000 2.538 68 S HA 0.627 5.096 4.470 -0.000 0.000 0.288 68 S C -1.498 173.077 174.600 -0.042 0.000 1.108 68 S CA -0.444 57.737 58.200 -0.032 0.000 0.971 68 S CB 1.514 64.697 63.200 -0.029 0.000 1.041 68 S HN 1.683 nan 8.310 nan 0.000 0.483 69 V N 6.557 126.457 119.914 -0.024 0.000 2.417 69 V HA 0.628 4.747 4.120 -0.000 0.000 0.291 69 V C -0.923 175.116 176.094 -0.092 0.000 1.024 69 V CA -0.736 61.515 62.300 -0.082 0.000 0.861 69 V CB 1.197 33.012 31.823 -0.014 0.000 0.985 69 V HN 0.890 nan 8.190 nan 0.000 0.436 70 I N 7.407 127.845 120.570 -0.221 0.000 2.339 70 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 70 I C -1.071 174.869 176.117 -0.295 0.000 0.994 70 I CA -0.321 60.892 61.300 -0.145 0.000 1.191 70 I CB 1.338 39.291 38.000 -0.078 0.000 1.343 70 I HN 0.635 nan 8.210 nan 0.000 0.458 71 Y N 5.461 125.822 120.300 0.101 0.000 2.578 71 Y HA 0.361 4.911 4.550 -0.000 0.000 0.317 71 Y C -0.149 175.823 175.900 0.120 0.000 0.940 71 Y CA -0.458 57.711 58.100 0.115 0.000 1.174 71 Y CB 0.769 39.325 38.460 0.160 0.000 1.198 71 Y HN 0.205 nan 8.280 nan 0.000 0.597 72 V N 2.116 122.150 119.914 0.200 0.000 2.472 72 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 72 V C -2.130 174.074 176.094 0.183 0.000 1.037 72 V CA -2.591 59.833 62.300 0.206 0.000 0.908 72 V CB 1.706 33.643 31.823 0.191 0.000 0.985 72 V HN 0.144 nan 8.190 nan 0.000 0.454 73 P HA 0.039 nan 4.420 nan 0.000 0.266 73 P C 0.694 177.997 177.300 0.005 0.000 1.193 73 P CA 0.278 63.451 63.100 0.122 0.000 0.770 73 P CB 0.599 32.401 31.700 0.170 0.000 0.836 74 A N 5.673 128.459 122.820 -0.057 0.000 1.940 74 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 74 A C -0.405 177.045 177.584 -0.223 0.000 1.190 74 A CA 2.056 54.030 52.037 -0.105 0.000 0.647 74 A CB -2.531 16.418 19.000 -0.086 0.000 0.821 74 A HN 0.520 nan 8.150 nan 0.000 0.457 75 P HA -0.100 nan 4.420 nan 0.000 0.221 75 P C 0.379 177.250 177.300 -0.715 0.000 1.145 75 P CA 0.943 63.630 63.100 -0.688 0.000 0.795 75 P CB -0.096 30.967 31.700 -1.062 0.000 0.775 76 F N -3.896 116.062 119.950 0.013 0.000 2.661 76 F HA 0.217 4.744 4.527 -0.001 0.000 0.306 76 F C 1.912 177.718 175.800 0.010 0.000 1.094 76 F CA -0.595 57.413 58.000 0.013 0.000 1.254 76 F CB -1.371 37.641 39.000 0.020 0.000 1.040 76 F HN -0.081 nan 8.300 nan 0.000 0.562 77 C N 0.639 119.980 119.300 0.068 0.000 2.432 77 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 77 C C 3.000 178.011 174.990 0.035 0.000 1.249 77 C CA 1.354 60.402 59.018 0.049 0.000 1.725 77 C CB -0.599 27.142 27.740 0.001 0.000 2.028 77 C HN 0.557 nan 8.230 nan 0.000 0.477 78 K N 0.601 121.011 120.400 0.015 0.000 2.074 78 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 78 K C 1.609 178.227 176.600 0.030 0.000 1.048 78 K CA 2.434 58.727 56.287 0.010 0.000 0.926 78 K CB -0.416 32.084 32.500 -0.000 0.000 0.713 78 K HN 0.479 nan 8.250 nan 0.000 0.444 79 D N -0.264 120.174 120.400 0.063 0.000 2.097 79 D HA -0.102 4.537 4.640 -0.000 0.000 0.195 79 D C 1.736 178.072 176.300 0.059 0.000 0.989 79 D CA 1.537 55.580 54.000 0.071 0.000 0.827 79 D CB -0.032 40.839 40.800 0.118 0.000 0.966 79 D HN 0.143 nan 8.370 nan 0.000 0.456 80 S N -0.651 115.093 115.700 0.074 0.000 2.356 80 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 80 S C 2.115 176.730 174.600 0.026 0.000 1.032 80 S CA 0.822 59.056 58.200 0.056 0.000 1.005 80 S CB -0.259 62.985 63.200 0.074 0.000 0.867 80 S HN 0.329 nan 8.310 nan 0.000 0.449 81 I N 1.235 121.813 120.570 0.014 0.000 2.252 81 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 81 I C 1.983 178.095 176.117 -0.009 0.000 1.102 81 I CA 1.043 62.338 61.300 -0.007 0.000 1.385 81 I CB -0.323 37.666 38.000 -0.018 0.000 1.064 81 I HN 0.222 nan 8.210 nan 0.000 0.414 82 L N 0.276 121.498 121.223 -0.002 0.000 2.093 82 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 82 L C 2.593 179.461 176.870 -0.003 0.000 1.085 82 L CA 1.237 56.074 54.840 -0.005 0.000 0.755 82 L CB -0.569 41.490 42.059 0.000 0.000 0.904 82 L HN 0.326 nan 8.230 nan 0.000 0.435 83 E N 0.745 120.948 120.200 0.005 0.000 2.077 83 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 83 E C 2.225 178.820 176.600 -0.008 0.000 0.989 83 E CA 1.283 57.685 56.400 0.003 0.000 0.800 83 E CB 0.020 29.728 29.700 0.013 0.000 0.746 83 E HN 0.433 nan 8.360 nan 0.000 0.452 84 A N 1.236 124.050 122.820 -0.009 0.000 1.877 84 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 84 A C 2.203 179.771 177.584 -0.027 0.000 1.186 84 A CA 1.441 53.466 52.037 -0.020 0.000 0.620 84 A CB -0.675 18.312 19.000 -0.021 0.000 0.822 84 A HN 0.365 nan 8.150 nan 0.000 0.443 85 I N -0.285 120.270 120.570 -0.025 0.000 2.208 85 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 85 I C 2.246 178.348 176.117 -0.026 0.000 1.097 85 I CA 2.055 63.338 61.300 -0.028 0.000 1.363 85 I CB -0.429 37.555 38.000 -0.027 0.000 1.051 85 I HN 0.457 nan 8.210 nan 0.000 0.413 86 D N 0.961 121.348 120.400 -0.022 0.000 2.224 86 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 86 D C 1.929 178.213 176.300 -0.026 0.000 0.965 86 D CA 1.007 54.995 54.000 -0.021 0.000 0.852 86 D CB 0.142 40.933 40.800 -0.015 0.000 0.947 86 D HN 0.288 nan 8.370 nan 0.000 0.494 87 A N -0.957 121.845 122.820 -0.030 0.000 2.259 87 A HA 0.482 4.801 4.320 -0.000 0.000 0.208 87 A C 1.833 179.390 177.584 -0.045 0.000 1.201 87 A CA 0.797 52.810 52.037 -0.040 0.000 0.824 87 A CB -0.512 18.459 19.000 -0.047 0.000 0.838 87 A HN 0.444 nan 8.150 nan 0.000 0.485 88 G N -0.882 107.894 108.800 -0.039 0.000 2.195 88 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.246 88 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.246 88 G C 0.158 175.032 174.900 -0.043 0.000 0.984 88 G CA -0.004 45.072 45.100 -0.040 0.000 0.633 88 G HN 0.321 nan 8.290 nan 0.000 0.525 89 I N 0.849 121.392 120.570 -0.045 0.000 2.826 89 I HA 0.051 4.221 4.170 -0.000 0.000 0.295 89 I C 1.376 177.467 176.117 -0.043 0.000 1.213 89 I CA 0.792 62.065 61.300 -0.046 0.000 1.436 89 I CB 0.947 38.920 38.000 -0.044 0.000 1.348 89 I HN 0.012 nan 8.210 nan 0.000 0.570 90 K N 4.681 125.054 120.400 -0.044 0.000 2.354 90 K HA 0.218 4.537 4.320 -0.000 0.000 0.194 90 K C -0.216 176.355 176.600 -0.049 0.000 1.045 90 K CA 0.117 56.377 56.287 -0.044 0.000 1.026 90 K CB 0.293 32.769 32.500 -0.041 0.000 0.866 90 K HN 0.412 nan 8.250 nan 0.000 0.530 91 L N 1.014 122.207 121.223 -0.050 0.000 2.476 91 L HA 0.486 4.826 4.340 -0.000 0.000 0.269 91 L C -1.455 175.380 176.870 -0.057 0.000 0.965 91 L CA -0.453 54.353 54.840 -0.056 0.000 0.845 91 L CB 1.387 43.413 42.059 -0.054 0.000 1.259 91 L HN -0.090 nan 8.230 nan 0.000 0.403 92 I N 5.801 126.332 120.570 -0.065 0.000 2.509 92 I HA 0.493 4.662 4.170 -0.000 0.000 0.293 92 I C -0.883 175.182 176.117 -0.085 0.000 1.020 92 I CA -0.748 60.511 61.300 -0.069 0.000 1.088 92 I CB 2.072 40.034 38.000 -0.064 0.000 1.267 92 I HN 0.369 nan 8.210 nan 0.000 0.430 93 I N 4.710 125.221 120.570 -0.099 0.000 2.411 93 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 93 I C -0.175 175.842 176.117 -0.167 0.000 1.012 93 I CA -0.370 60.855 61.300 -0.124 0.000 1.119 93 I CB 1.363 39.291 38.000 -0.121 0.000 1.261 93 I HN 0.482 nan 8.210 nan 0.000 0.448 94 T N 6.789 121.249 114.554 -0.156 0.000 2.753 94 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 94 T C 1.647 176.233 174.700 -0.190 0.000 0.981 94 T CA -0.330 61.668 62.100 -0.170 0.000 0.956 94 T CB 1.410 70.208 68.868 -0.115 0.000 0.936 94 T HN 0.227 nan 8.240 nan 0.000 0.463 95 I N 1.666 122.066 120.570 -0.283 0.000 2.500 95 I HA -0.023 4.147 4.170 -0.000 0.000 0.252 95 I C 1.509 177.566 176.117 -0.100 0.000 1.142 95 I CA 0.565 61.730 61.300 -0.224 0.000 1.451 95 I CB -1.385 36.395 38.000 -0.368 0.000 1.093 95 I HN 0.498 nan 8.210 nan 0.000 0.430 96 T N 3.654 118.161 114.554 -0.079 0.000 2.830 96 T HA -0.119 4.231 4.350 -0.000 0.000 0.282 96 T C 0.544 175.231 174.700 -0.022 0.000 1.024 96 T CA 0.518 62.610 62.100 -0.014 0.000 1.144 96 T CB 0.579 69.442 68.868 -0.009 0.000 1.035 96 T HN 0.202 nan 8.240 nan 0.000 0.507 97 E N 1.261 121.462 120.200 0.003 0.000 2.202 97 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 97 E C 0.877 177.472 176.600 -0.009 0.000 0.951 97 E CA 0.056 56.454 56.400 -0.004 0.000 0.813 97 E CB 1.343 31.055 29.700 0.020 0.000 1.151 97 E HN 0.896 nan 8.360 nan 0.000 0.398 98 G N 3.869 112.658 108.800 -0.018 0.000 2.132 98 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 98 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 98 G C 0.307 175.182 174.900 -0.041 0.000 0.989 98 G CA 0.173 45.258 45.100 -0.025 0.000 0.676 98 G HN 0.491 nan 8.290 nan 0.000 0.522 99 I N 1.751 122.294 120.570 -0.045 0.000 2.556 99 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 99 I C -1.384 174.703 176.117 -0.049 0.000 1.114 99 I CA -1.734 59.534 61.300 -0.053 0.000 1.418 99 I CB 0.693 38.663 38.000 -0.051 0.000 1.394 99 I HN -0.089 nan 8.210 nan 0.000 0.552 100 P HA -0.015 nan 4.420 nan 0.000 0.264 100 P C 0.696 177.972 177.300 -0.040 0.000 1.183 100 P CA 0.210 63.284 63.100 -0.044 0.000 0.763 100 P CB 0.487 32.160 31.700 -0.046 0.000 0.807 101 T N 2.377 116.910 114.554 -0.035 0.000 2.720 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 101 T C 1.688 176.369 174.700 -0.033 0.000 1.037 101 T CA 1.328 63.407 62.100 -0.035 0.000 1.144 101 T CB -0.572 68.278 68.868 -0.029 0.000 0.864 101 T HN 0.338 nan 8.240 nan 0.000 0.444 102 L N 0.722 121.928 121.223 -0.029 0.000 2.191 102 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 102 L C 2.353 179.206 176.870 -0.028 0.000 1.103 102 L CA 1.047 55.871 54.840 -0.026 0.000 0.769 102 L CB -0.593 41.452 42.059 -0.023 0.000 0.908 102 L HN 0.180 nan 8.230 nan 0.000 0.438 103 D N -0.405 119.977 120.400 -0.031 0.000 2.097 103 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 103 D C 2.251 178.531 176.300 -0.033 0.000 0.984 103 D CA 1.049 55.031 54.000 -0.031 0.000 0.826 103 D CB -0.027 40.752 40.800 -0.035 0.000 0.973 103 D HN 0.096 nan 8.370 nan 0.000 0.460 104 M N 0.256 119.832 119.600 -0.039 0.000 2.296 104 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 104 M C 2.175 178.449 176.300 -0.043 0.000 1.064 104 M CA 0.572 55.845 55.300 -0.045 0.000 1.109 104 M CB -0.755 31.813 32.600 -0.053 0.000 1.396 104 M HN 0.090 nan 8.290 nan 0.000 0.430 105 L N -0.424 120.776 121.223 -0.037 0.000 2.017 105 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 105 L C 2.169 179.020 176.870 -0.032 0.000 1.073 105 L CA 1.460 56.280 54.840 -0.034 0.000 0.745 105 L CB -0.375 41.667 42.059 -0.029 0.000 0.894 105 L HN 0.229 nan 8.230 nan 0.000 0.432 106 T N -1.159 113.378 114.554 -0.028 0.000 2.737 106 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 106 T C 1.875 176.559 174.700 -0.028 0.000 1.038 106 T CA 1.427 63.512 62.100 -0.025 0.000 1.144 106 T CB -0.161 68.695 68.868 -0.020 0.000 0.866 106 T HN 0.144 nan 8.240 nan 0.000 0.434 107 V N 1.803 121.699 119.914 -0.031 0.000 2.407 107 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 107 V C 2.503 178.573 176.094 -0.040 0.000 1.055 107 V CA 1.663 63.943 62.300 -0.033 0.000 1.049 107 V CB -0.503 31.298 31.823 -0.036 0.000 0.662 107 V HN 0.341 nan 8.190 nan 0.000 0.455 108 K N 0.444 120.817 120.400 -0.045 0.000 2.097 108 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 108 K C 1.822 178.395 176.600 -0.045 0.000 1.049 108 K CA 1.696 57.952 56.287 -0.051 0.000 0.933 108 K CB -0.714 31.754 32.500 -0.055 0.000 0.717 108 K HN 0.278 nan 8.250 nan 0.000 0.442 109 V N 0.872 120.763 119.914 -0.038 0.000 2.427 109 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 109 V C 2.333 178.408 176.094 -0.032 0.000 1.051 109 V CA 1.972 64.252 62.300 -0.033 0.000 1.048 109 V CB -0.477 31.330 31.823 -0.027 0.000 0.666 109 V HN 0.349 nan 8.190 nan 0.000 0.456 110 K N 0.504 120.885 120.400 -0.031 0.000 2.001 110 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 110 K C 1.945 178.525 176.600 -0.034 0.000 1.048 110 K CA 1.611 57.880 56.287 -0.029 0.000 0.932 110 K CB -0.680 31.805 32.500 -0.026 0.000 0.715 110 K HN 0.351 nan 8.250 nan 0.000 0.437 111 L N 0.838 122.038 121.223 -0.039 0.000 2.021 111 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 111 L C 1.976 178.819 176.870 -0.046 0.000 1.074 111 L CA 1.798 56.611 54.840 -0.045 0.000 0.760 111 L CB -0.636 41.390 42.059 -0.054 0.000 0.889 111 L HN 0.291 nan 8.230 nan 0.000 0.433 112 D N -0.378 119.994 120.400 -0.046 0.000 2.117 112 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 112 D C 2.157 178.434 176.300 -0.038 0.000 0.987 112 D CA 1.134 55.106 54.000 -0.046 0.000 0.829 112 D CB -0.077 40.695 40.800 -0.046 0.000 0.961 112 D HN 0.346 nan 8.370 nan 0.000 0.460 113 E N 0.051 120.231 120.200 -0.033 0.000 2.106 113 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 113 E C 1.741 178.324 176.600 -0.028 0.000 0.984 113 E CA 0.972 57.355 56.400 -0.028 0.000 0.806 113 E CB 0.026 29.711 29.700 -0.025 0.000 0.750 113 E HN 0.184 nan 8.360 nan 0.000 0.458 114 A N -0.158 122.643 122.820 -0.030 0.000 2.251 114 A HA 0.267 4.587 4.320 -0.000 0.000 0.209 114 A C 1.509 179.074 177.584 -0.033 0.000 1.187 114 A CA 0.646 52.665 52.037 -0.030 0.000 0.823 114 A CB -0.336 18.646 19.000 -0.030 0.000 0.846 114 A HN 0.294 nan 8.150 nan 0.000 0.486 115 G N -0.654 108.125 108.800 -0.036 0.000 2.295 115 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.287 115 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.287 115 G C -0.008 174.866 174.900 -0.043 0.000 1.055 115 G CA 0.412 45.489 45.100 -0.039 0.000 0.922 115 G HN 0.774 nan 8.290 nan 0.000 0.503 116 V N -0.369 119.518 119.914 -0.046 0.000 2.547 116 V HA 0.678 4.798 4.120 -0.000 0.000 0.299 116 V C 0.642 176.701 176.094 -0.059 0.000 1.040 116 V CA -1.016 61.254 62.300 -0.049 0.000 0.913 116 V CB 1.852 33.648 31.823 -0.046 0.000 0.992 116 V HN 0.506 nan 8.190 nan 0.000 0.449 117 R N 3.992 124.454 120.500 -0.063 0.000 2.265 117 R HA 0.656 4.995 4.340 -0.000 0.000 0.319 117 R C -0.727 175.526 176.300 -0.079 0.000 1.006 117 R CA -0.125 55.930 56.100 -0.075 0.000 0.880 117 R CB 0.931 31.184 30.300 -0.078 0.000 1.077 117 R HN 0.789 nan 8.270 nan 0.000 0.454 118 M N 5.895 125.442 119.600 -0.088 0.000 2.326 118 M HA 0.465 4.945 4.480 -0.000 0.000 0.306 118 M C -1.490 174.745 176.300 -0.108 0.000 1.054 118 M CA -0.877 54.368 55.300 -0.092 0.000 0.922 118 M CB 1.317 33.867 32.600 -0.084 0.000 1.632 118 M HN 0.473 nan 8.290 nan 0.000 0.436 119 I N 4.393 124.896 120.570 -0.111 0.000 2.339 119 I HA 0.829 4.999 4.170 -0.000 0.000 0.290 119 I C 0.624 176.666 176.117 -0.125 0.000 0.994 119 I CA -0.025 61.201 61.300 -0.123 0.000 1.191 119 I CB 0.261 38.193 38.000 -0.114 0.000 1.343 119 I HN 0.959 nan 8.210 nan 0.000 0.458 120 G N 8.600 117.318 108.800 -0.136 0.000 2.318 120 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.367 120 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.367 120 G C -3.262 171.561 174.900 -0.129 0.000 1.260 120 G CA -0.772 44.247 45.100 -0.134 0.000 1.055 120 G HN 0.402 nan 8.290 nan 0.000 0.484 121 P HA 0.290 nan 4.420 nan 0.000 0.323 121 P C 0.328 177.555 177.300 -0.121 0.000 1.309 121 P CA 0.325 63.359 63.100 -0.111 0.000 0.739 121 P CB 0.289 31.936 31.700 -0.088 0.000 1.454 122 N N -2.016 116.623 118.700 -0.101 0.000 2.705 122 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 122 N C -0.840 174.591 175.510 -0.131 0.000 1.008 122 N CA 0.592 53.583 53.050 -0.098 0.000 0.742 122 N CB -1.814 36.608 38.487 -0.109 0.000 0.906 122 N HN 0.704 nan 8.380 nan 0.000 0.541 123 C N -2.166 117.069 119.300 -0.109 0.000 3.080 123 C HA 0.807 5.267 4.460 -0.000 0.000 0.307 123 C C -1.567 173.388 174.990 -0.058 0.000 1.311 123 C CA -1.139 57.818 59.018 -0.102 0.000 1.533 123 C CB 1.782 29.451 27.740 -0.120 0.000 1.970 123 C HN 0.252 nan 8.230 nan 0.000 0.467 124 P HA 0.310 nan 4.420 nan 0.000 0.251 124 P C 0.821 178.132 177.300 0.018 0.000 1.223 124 P CA 1.749 64.876 63.100 0.045 0.000 0.796 124 P CB 0.314 32.106 31.700 0.152 0.000 1.068 125 G N -0.867 107.919 108.800 -0.023 0.000 2.416 125 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.203 125 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.203 125 G C -1.419 173.465 174.900 -0.026 0.000 1.227 125 G CA -0.340 44.735 45.100 -0.042 0.000 1.041 125 G HN 0.094 nan 8.290 nan 0.000 0.546 126 V N 0.554 120.442 119.914 -0.043 0.000 2.876 126 V HA 0.833 4.952 4.120 -0.000 0.000 0.312 126 V C -0.078 175.966 176.094 -0.083 0.000 1.085 126 V CA -0.424 61.851 62.300 -0.041 0.000 0.945 126 V CB 1.889 33.684 31.823 -0.046 0.000 1.017 126 V HN 1.202 nan 8.190 nan 0.000 0.428 127 I N 2.015 122.530 120.570 -0.092 0.000 2.610 127 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 127 I C -0.794 175.262 176.117 -0.101 0.000 1.163 127 I CA 0.077 61.262 61.300 -0.192 0.000 1.044 127 I CB 2.361 40.094 38.000 -0.445 0.000 1.251 127 I HN 0.677 nan 8.210 nan 0.000 0.424 128 T N 8.519 123.046 114.554 -0.045 0.000 2.929 128 T HA 0.379 4.729 4.350 -0.000 0.000 0.331 128 T C -2.575 172.168 174.700 0.070 0.000 1.120 128 T CA -1.126 60.996 62.100 0.037 0.000 0.973 128 T CB 0.757 69.660 68.868 0.057 0.000 1.036 128 T HN 0.345 nan 8.240 nan 0.000 0.502 129 P HA 0.150 nan 4.420 nan 0.000 0.261 129 P C 1.168 178.574 177.300 0.178 0.000 1.173 129 P CA 1.073 64.277 63.100 0.174 0.000 0.760 129 P CB 0.323 32.132 31.700 0.182 0.000 0.783 130 G N 2.926 111.847 108.800 0.202 0.000 2.336 130 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.233 130 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.233 130 G C 0.920 175.843 174.900 0.038 0.000 1.053 130 G CA 0.296 45.419 45.100 0.037 0.000 0.625 130 G HN 0.544 nan 8.290 nan 0.000 0.511 131 E N -1.475 118.805 120.200 0.133 0.000 2.288 131 E HA 0.401 4.750 4.350 -0.000 0.000 0.200 131 E C 0.442 177.142 176.600 0.166 0.000 0.880 131 E CA 0.706 57.170 56.400 0.107 0.000 0.971 131 E CB 1.104 30.849 29.700 0.075 0.000 0.954 131 E HN 0.426 nan 8.360 nan 0.000 0.489 132 C N 1.166 120.588 119.300 0.203 0.000 2.985 132 C HA 0.469 4.929 4.460 -0.000 0.000 0.332 132 C C -1.772 173.209 174.990 -0.015 0.000 1.164 132 C CA -0.721 58.379 59.018 0.137 0.000 1.347 132 C CB 1.133 28.908 27.740 0.058 0.000 1.764 132 C HN 0.243 nan 8.230 nan 0.000 0.489 133 K N 5.423 125.764 120.400 -0.098 0.000 2.545 133 K HA 0.776 5.096 4.320 -0.000 0.000 0.252 133 K C -1.666 174.858 176.600 -0.127 0.000 0.948 133 K CA -0.400 55.702 56.287 -0.309 0.000 0.827 133 K CB 0.838 32.861 32.500 -0.795 0.000 1.128 133 K HN 0.727 nan 8.250 nan 0.000 0.429 134 I N 4.466 124.980 120.570 -0.093 0.000 2.439 134 I HA 0.587 4.757 4.170 -0.000 0.000 0.283 134 I C 0.194 176.301 176.117 -0.017 0.000 1.023 134 I CA -0.441 60.847 61.300 -0.020 0.000 1.100 134 I CB 1.696 39.682 38.000 -0.022 0.000 1.238 134 I HN 0.994 nan 8.210 nan 0.000 0.445 135 G N 5.409 114.243 108.800 0.056 0.000 2.270 135 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.268 135 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.268 135 G C -0.074 174.865 174.900 0.065 0.000 1.312 135 G CA -0.239 44.890 45.100 0.047 0.000 1.050 135 G HN 0.699 nan 8.290 nan 0.000 0.474 136 I N -1.250 119.324 120.570 0.006 0.000 4.057 136 I HA 0.331 4.501 4.170 -0.000 0.000 0.334 136 I C 0.906 177.108 176.117 0.141 0.000 1.308 136 I CA 0.057 61.361 61.300 0.006 0.000 1.125 136 I CB 0.400 38.289 38.000 -0.184 0.000 1.034 136 I HN 0.531 nan 8.210 nan 0.000 0.401 137 Q N 4.071 123.940 119.800 0.115 0.000 2.361 137 Q HA 0.242 4.582 4.340 -0.000 0.000 0.276 137 Q C -2.474 173.470 176.000 -0.094 0.000 1.022 137 Q CA -1.781 54.025 55.803 0.004 0.000 0.898 137 Q CB -0.508 28.338 28.738 0.180 0.000 1.246 137 Q HN 0.207 nan 8.270 nan 0.000 0.410 138 P HA 0.079 nan 4.420 nan 0.000 0.276 138 P C 0.304 177.429 177.300 -0.292 0.000 1.253 138 P CA 0.010 63.090 63.100 -0.032 0.000 0.766 138 P CB 0.537 32.342 31.700 0.174 0.000 0.845 139 G N 2.415 110.729 108.800 -0.810 0.000 2.920 139 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 139 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 139 G C 0.505 175.333 174.900 -0.120 0.000 1.159 139 G CA 0.140 45.046 45.100 -0.323 0.000 0.784 139 G HN 0.613 nan 8.290 nan 0.000 0.535 140 H N -0.402 118.796 119.070 0.214 0.000 2.526 140 H HA 0.309 4.865 4.556 -0.000 0.000 0.274 140 H C 1.673 177.043 175.328 0.071 0.000 0.999 140 H CA 0.217 56.344 56.048 0.131 0.000 1.157 140 H CB -0.102 29.711 29.762 0.085 0.000 1.407 140 H HN 0.546 nan 8.280 nan 0.000 0.568 141 I N -3.963 116.647 120.570 0.067 0.000 4.338 141 I HA 0.318 4.488 4.170 -0.000 0.000 0.329 141 I C -0.257 175.771 176.117 -0.148 0.000 1.378 141 I CA -0.533 60.742 61.300 -0.042 0.000 1.170 141 I CB 0.284 38.219 38.000 -0.109 0.000 1.206 141 I HN -0.046 nan 8.210 nan 0.000 0.432 142 H N 2.536 121.635 119.070 0.048 0.000 2.505 142 H HA 0.660 5.216 4.556 -0.000 0.000 0.355 142 H C -0.506 174.871 175.328 0.082 0.000 1.179 142 H CA -0.233 55.856 56.048 0.067 0.000 1.343 142 H CB 1.234 31.034 29.762 0.063 0.000 1.501 142 H HN 0.089 nan 8.280 nan 0.000 0.569 143 K N 1.917 122.442 120.400 0.209 0.000 2.581 143 K HA 0.322 4.642 4.320 -0.000 0.000 0.249 143 K C -3.154 173.531 176.600 0.142 0.000 0.966 143 K CA -1.993 54.380 56.287 0.143 0.000 0.811 143 K CB 1.500 34.060 32.500 0.100 0.000 1.223 143 K HN 0.266 nan 8.250 nan 0.000 0.438 144 P HA 0.059 nan 4.420 nan 0.000 0.260 144 P C -0.460 176.899 177.300 0.098 0.000 1.172 144 P CA 0.346 63.508 63.100 0.103 0.000 0.760 144 P CB 0.971 32.717 31.700 0.077 0.000 0.773 145 G N 2.718 111.578 108.800 0.099 0.000 2.677 145 G HA2 0.369 4.329 3.960 -0.000 0.000 0.283 145 G HA3 0.369 4.329 3.960 -0.000 0.000 0.283 145 G C -0.476 174.469 174.900 0.074 0.000 1.221 145 G CA -0.669 44.490 45.100 0.099 0.000 0.851 145 G HN 0.406 nan 8.290 nan 0.000 0.504 146 K N -0.894 119.546 120.400 0.067 0.000 2.402 146 K HA 0.485 4.805 4.320 -0.000 0.000 0.204 146 K C -0.276 176.286 176.600 -0.064 0.000 1.056 146 K CA -0.032 56.263 56.287 0.013 0.000 1.069 146 K CB 1.192 33.705 32.500 0.021 0.000 0.888 146 K HN 0.170 nan 8.250 nan 0.000 0.546 147 V N 1.896 121.773 119.914 -0.062 0.000 2.394 147 V HA 0.452 4.571 4.120 -0.000 0.000 0.282 147 V C 0.397 176.340 176.094 -0.253 0.000 1.031 147 V CA -0.843 61.359 62.300 -0.163 0.000 0.881 147 V CB 1.388 33.143 31.823 -0.113 0.000 0.982 147 V HN 0.334 nan 8.190 nan 0.000 0.451 148 G N 4.777 113.238 108.800 -0.565 0.000 2.338 148 G HA2 0.692 4.652 3.960 -0.000 0.000 0.298 148 G HA3 0.692 4.652 3.960 -0.000 0.000 0.298 148 G C -0.774 173.686 174.900 -0.733 0.000 1.140 148 G CA -0.425 43.938 45.100 -1.228 0.000 0.860 148 G HN 0.628 nan 8.290 nan 0.000 0.470 149 I N 1.839 122.294 120.570 -0.193 0.000 2.436 149 I HA 0.372 4.541 4.170 -0.000 0.000 0.289 149 I C -0.499 175.837 176.117 0.366 0.000 1.010 149 I CA -1.025 60.339 61.300 0.107 0.000 1.098 149 I CB 2.323 40.396 38.000 0.121 0.000 1.266 149 I HN 0.184 nan 8.210 nan 0.000 0.434 150 V N 3.104 123.240 119.914 0.369 0.000 2.604 150 V HA 0.786 4.906 4.120 -0.000 0.000 0.305 150 V C -0.294 176.008 176.094 0.347 0.000 1.043 150 V CA -0.562 61.955 62.300 0.361 0.000 0.888 150 V CB 1.574 33.680 31.823 0.471 0.000 0.995 150 V HN 0.783 nan 8.190 nan 0.000 0.429 151 S N 2.600 118.429 115.700 0.215 0.000 2.537 151 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 151 S C 0.059 174.672 174.600 0.020 0.000 1.148 151 S CA -0.747 57.575 58.200 0.202 0.000 0.868 151 S CB 2.173 65.459 63.200 0.143 0.000 1.115 151 S HN 0.751 nan 8.310 nan 0.000 0.461 152 R N 1.259 121.791 120.500 0.053 0.000 2.310 152 R HA 0.201 4.541 4.340 -0.000 0.000 0.202 152 R C 0.225 176.494 176.300 -0.050 0.000 0.933 152 R CA 0.322 56.376 56.100 -0.077 0.000 1.054 152 R CB 0.398 30.694 30.300 -0.006 0.000 0.985 152 R HN 0.504 nan 8.270 nan 0.000 0.489 153 S N -1.751 113.972 115.700 0.037 0.000 2.541 153 S HA 0.433 4.903 4.470 -0.000 0.000 0.280 153 S C 0.804 175.376 174.600 -0.046 0.000 1.112 153 S CA -0.666 57.591 58.200 0.095 0.000 0.925 153 S CB 1.927 65.243 63.200 0.193 0.000 1.067 153 S HN 0.129 nan 8.310 nan 0.000 0.479 154 G N 2.157 110.900 108.800 -0.096 0.000 2.496 154 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 154 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 154 G C 1.508 175.889 174.900 -0.865 0.000 1.234 154 G CA 1.468 46.348 45.100 -0.366 0.000 0.807 154 G HN 1.095 nan 8.290 nan 0.000 0.543 155 T N 0.438 114.664 114.554 -0.547 0.000 2.665 155 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 155 T C 2.444 176.993 174.700 -0.252 0.000 1.035 155 T CA 1.405 63.255 62.100 -0.415 0.000 1.151 155 T CB -0.506 68.317 68.868 -0.075 0.000 0.862 155 T HN 0.117 nan 8.240 nan 0.000 0.438 156 L N 0.816 121.964 121.223 -0.125 0.000 2.042 156 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 156 L C 3.214 180.071 176.870 -0.023 0.000 1.076 156 L CA 1.819 56.649 54.840 -0.017 0.000 0.749 156 L CB -1.156 40.951 42.059 0.081 0.000 0.893 156 L HN 0.370 nan 8.230 nan 0.000 0.432 157 T N -1.142 113.361 114.554 -0.085 0.000 2.699 157 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 157 T C 1.691 176.461 174.700 0.117 0.000 1.036 157 T CA 1.491 63.598 62.100 0.012 0.000 1.147 157 T CB -0.311 68.561 68.868 0.007 0.000 0.862 157 T HN 0.219 nan 8.240 nan 0.000 0.446 158 Y N 1.885 122.226 120.300 0.069 0.000 2.256 158 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 158 Y C 2.526 178.431 175.900 0.008 0.000 1.155 158 Y CA -0.041 58.078 58.100 0.031 0.000 1.203 158 Y CB -0.858 37.634 38.460 0.052 0.000 0.980 158 Y HN 0.279 nan 8.280 nan 0.000 0.530 159 E N -0.048 120.235 120.200 0.138 0.000 2.051 159 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 159 E C 2.473 179.102 176.600 0.047 0.000 0.991 159 E CA 1.181 57.623 56.400 0.070 0.000 0.799 159 E CB -0.477 29.233 29.700 0.016 0.000 0.748 159 E HN 0.404 nan 8.360 nan 0.000 0.449 160 A N 1.077 123.925 122.820 0.047 0.000 1.969 160 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 160 A C 2.572 180.186 177.584 0.050 0.000 1.169 160 A CA 1.059 53.118 52.037 0.036 0.000 0.635 160 A CB -0.467 18.564 19.000 0.051 0.000 0.810 160 A HN 0.110 nan 8.150 nan 0.000 0.445 161 V N 0.131 120.083 119.914 0.064 0.000 2.323 161 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 161 V C 2.514 178.604 176.094 -0.007 0.000 1.041 161 V CA 2.259 64.564 62.300 0.009 0.000 1.025 161 V CB -0.562 31.192 31.823 -0.115 0.000 0.656 161 V HN 0.692 nan 8.190 nan 0.000 0.451 162 K N -0.150 120.257 120.400 0.011 0.000 2.032 162 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 162 K C 2.233 178.872 176.600 0.064 0.000 1.048 162 K CA 2.009 58.311 56.287 0.026 0.000 0.927 162 K CB -0.153 32.373 32.500 0.043 0.000 0.712 162 K HN 0.516 nan 8.250 nan 0.000 0.441 163 Q N -0.414 119.425 119.800 0.065 0.000 2.084 163 Q HA -0.132 4.207 4.340 -0.000 0.000 0.202 163 Q C 2.045 178.112 176.000 0.111 0.000 0.978 163 Q CA 2.172 58.026 55.803 0.085 0.000 0.844 163 Q CB -0.102 28.628 28.738 -0.014 0.000 0.898 163 Q HN 0.570 nan 8.270 nan 0.000 0.426 164 T N -3.130 111.485 114.554 0.101 0.000 3.055 164 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 164 T C 1.818 176.626 174.700 0.181 0.000 1.111 164 T CA 1.261 63.483 62.100 0.203 0.000 1.118 164 T CB -0.075 68.898 68.868 0.176 0.000 0.909 164 T HN 0.043 nan 8.240 nan 0.000 0.501 165 T N 1.825 116.447 114.554 0.114 0.000 2.814 165 T HA -0.017 4.333 4.350 -0.000 0.000 0.254 165 T C 1.627 176.366 174.700 0.065 0.000 1.037 165 T CA 1.120 63.269 62.100 0.081 0.000 1.143 165 T CB -0.508 68.388 68.868 0.046 0.000 0.866 165 T HN 0.343 nan 8.240 nan 0.000 0.431 166 D N 0.579 121.035 120.400 0.094 0.000 2.158 166 D HA -0.085 4.554 4.640 -0.000 0.000 0.197 166 D C 1.100 177.409 176.300 0.014 0.000 0.995 166 D CA 1.143 55.184 54.000 0.070 0.000 0.846 166 D CB -0.256 40.613 40.800 0.115 0.000 0.941 166 D HN 0.435 nan 8.370 nan 0.000 0.456 167 Y N -0.237 119.944 120.300 -0.198 0.000 2.471 167 Y HA 0.259 4.808 4.550 -0.000 0.000 0.286 167 Y C 1.995 177.518 175.900 -0.629 0.000 1.188 167 Y CA 0.282 58.103 58.100 -0.464 0.000 1.286 167 Y CB 0.095 38.137 38.460 -0.698 0.000 1.072 167 Y HN 0.045 nan 8.280 nan 0.000 0.517 168 G N -0.739 107.952 108.800 -0.181 0.000 2.220 168 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.269 168 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.269 168 G C 1.061 175.947 174.900 -0.023 0.000 0.977 168 G CA 0.783 45.810 45.100 -0.121 0.000 0.634 168 G HN 0.350 nan 8.290 nan 0.000 0.539 169 F N 1.374 121.383 119.950 0.098 0.000 2.126 169 F HA 0.295 4.821 4.527 -0.000 0.000 0.299 169 F C 2.303 178.131 175.800 0.046 0.000 1.096 169 F CA 1.952 59.990 58.000 0.062 0.000 1.255 169 F CB -1.047 37.979 39.000 0.044 0.000 0.997 169 F HN 1.257 nan 8.300 nan 0.000 0.479 170 G N -0.198 108.750 108.800 0.247 0.000 2.829 170 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.628 170 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.628 170 G C -1.018 173.970 174.900 0.146 0.000 1.412 170 G CA -0.809 44.391 45.100 0.166 0.000 0.864 170 G HN 0.356 nan 8.290 nan 0.000 0.544 171 Q N -0.475 119.407 119.800 0.138 0.000 2.353 171 Q HA 0.683 5.023 4.340 -0.000 0.000 0.268 171 Q C 1.134 177.193 176.000 0.098 0.000 1.045 171 Q CA -0.159 55.713 55.803 0.115 0.000 0.811 171 Q CB 1.975 30.824 28.738 0.186 0.000 1.305 171 Q HN 0.901 nan 8.270 nan 0.000 0.447 172 S N 0.420 116.154 115.700 0.056 0.000 2.325 172 S HA 0.121 4.591 4.470 -0.000 0.000 0.214 172 S C 0.439 175.120 174.600 0.135 0.000 1.031 172 S CA 0.566 58.817 58.200 0.085 0.000 0.972 172 S CB 0.114 63.355 63.200 0.068 0.000 0.908 172 S HN 0.549 nan 8.310 nan 0.000 0.453 173 T N 0.507 115.178 114.554 0.196 0.000 2.956 173 T HA 0.535 4.884 4.350 -0.000 0.000 0.312 173 T C -1.371 173.509 174.700 0.299 0.000 1.151 173 T CA -0.606 61.640 62.100 0.243 0.000 1.024 173 T CB 1.640 70.681 68.868 0.288 0.000 1.140 173 T HN 0.389 nan 8.240 nan 0.000 0.473 174 C N 2.865 122.287 119.300 0.204 0.000 2.303 174 C HA 0.773 5.232 4.460 -0.000 0.000 0.326 174 C C -0.045 175.047 174.990 0.170 0.000 1.285 174 C CA -0.582 58.570 59.018 0.223 0.000 1.675 174 C CB 0.171 28.044 27.740 0.221 0.000 2.289 174 C HN 0.705 nan 8.230 nan 0.000 0.512 175 V N 3.264 123.294 119.914 0.193 0.000 2.443 175 V HA 0.606 4.726 4.120 -0.000 0.000 0.293 175 V C 0.566 176.693 176.094 0.054 0.000 1.021 175 V CA -0.165 62.183 62.300 0.080 0.000 0.848 175 V CB 1.603 33.433 31.823 0.011 0.000 0.998 175 V HN 1.053 nan 8.190 nan 0.000 0.424 176 G N 4.276 113.083 108.800 0.012 0.000 2.475 176 G HA2 0.450 4.409 3.960 -0.000 0.000 0.322 176 G HA3 0.450 4.409 3.960 -0.000 0.000 0.322 176 G C 0.785 175.625 174.900 -0.100 0.000 1.044 176 G CA -0.435 44.650 45.100 -0.025 0.000 1.047 176 G HN 0.941 nan 8.290 nan 0.000 0.436 177 I N 1.145 121.617 120.570 -0.163 0.000 3.334 177 I HA 0.312 4.482 4.170 -0.000 0.000 0.282 177 I C 1.076 177.054 176.117 -0.232 0.000 1.313 177 I CA 0.388 61.548 61.300 -0.233 0.000 1.396 177 I CB -0.699 37.074 38.000 -0.378 0.000 1.054 177 I HN 0.617 nan 8.210 nan 0.000 0.495 178 G N 0.817 109.488 108.800 -0.215 0.000 2.746 178 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.685 178 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.685 178 G C 0.207 174.909 174.900 -0.331 0.000 1.350 178 G CA -0.493 44.460 45.100 -0.246 0.000 0.837 178 G HN 0.557 nan 8.290 nan 0.000 0.564 179 G N -0.280 108.235 108.800 -0.475 0.000 3.434 179 G HA2 0.458 4.418 3.960 -0.000 0.000 0.258 179 G HA3 0.458 4.418 3.960 -0.000 0.000 0.258 179 G C 0.061 174.790 174.900 -0.286 0.000 1.128 179 G CA 0.605 45.345 45.100 -0.599 0.000 0.792 179 G HN 0.666 nan 8.290 nan 0.000 0.539 180 D N 0.633 120.912 120.400 -0.201 0.000 2.348 180 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 180 D C -0.937 175.304 176.300 -0.098 0.000 1.110 180 D CA -1.893 52.035 54.000 -0.120 0.000 0.967 180 D CB 2.047 42.784 40.800 -0.104 0.000 1.139 180 D HN -0.060 nan 8.370 nan 0.000 0.466 181 P HA -0.022 nan 4.420 nan 0.000 0.217 181 P C 0.302 177.564 177.300 -0.063 0.000 1.150 181 P CA 1.005 64.073 63.100 -0.053 0.000 0.832 181 P CB 0.681 32.359 31.700 -0.035 0.000 0.787 182 I N 2.083 122.612 120.570 -0.070 0.000 2.502 182 I HA 0.282 4.452 4.170 -0.000 0.000 0.276 182 I C -2.375 173.687 176.117 -0.092 0.000 1.057 182 I CA -2.441 58.815 61.300 -0.073 0.000 1.163 182 I CB 2.024 39.989 38.000 -0.058 0.000 1.288 182 I HN -0.118 nan 8.210 nan 0.000 0.479 183 P HA 0.205 nan 4.420 nan 0.000 0.281 183 P C 0.799 178.025 177.300 -0.124 0.000 1.264 183 P CA -0.268 62.751 63.100 -0.136 0.000 0.824 183 P CB 1.650 33.240 31.700 -0.183 0.000 1.092 184 G N 0.525 109.251 108.800 -0.123 0.000 2.422 184 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 184 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 184 G C 0.250 175.076 174.900 -0.123 0.000 1.140 184 G CA 0.454 45.487 45.100 -0.110 0.000 0.775 184 G HN 0.557 nan 8.290 nan 0.000 0.545 185 S N -0.330 115.279 115.700 -0.151 0.000 2.538 185 S HA 0.439 4.909 4.470 -0.000 0.000 0.288 185 S C -0.386 174.083 174.600 -0.218 0.000 1.108 185 S CA -0.891 57.208 58.200 -0.169 0.000 0.971 185 S CB 1.825 64.923 63.200 -0.169 0.000 1.041 185 S HN 0.683 nan 8.310 nan 0.000 0.483 186 N N 0.383 118.957 118.700 -0.210 0.000 2.741 186 N HA 0.469 5.208 4.740 -0.000 0.000 0.310 186 N C -0.027 175.341 175.510 -0.238 0.000 1.295 186 N CA -0.867 52.024 53.050 -0.265 0.000 0.893 186 N CB 0.272 38.661 38.487 -0.163 0.000 1.247 186 N HN 0.291 nan 8.380 nan 0.000 0.596 187 F N 0.511 120.403 119.950 -0.097 0.000 2.065 187 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 187 F C 2.369 178.088 175.800 -0.134 0.000 1.112 187 F CA 1.102 59.054 58.000 -0.080 0.000 1.212 187 F CB -0.575 38.399 39.000 -0.044 0.000 0.975 187 F HN 0.409 nan 8.300 nan 0.000 0.476 188 I N -0.027 120.535 120.570 -0.012 0.000 2.194 188 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 188 I C 2.059 177.948 176.117 -0.380 0.000 1.093 188 I CA 1.595 62.685 61.300 -0.350 0.000 1.355 188 I CB -0.592 37.123 38.000 -0.475 0.000 1.046 188 I HN 0.180 nan 8.210 nan 0.000 0.413 189 D N 0.847 121.099 120.400 -0.246 0.000 2.117 189 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 189 D C 2.166 178.349 176.300 -0.196 0.000 0.987 189 D CA 1.329 55.200 54.000 -0.215 0.000 0.829 189 D CB -0.040 40.652 40.800 -0.180 0.000 0.961 189 D HN 0.279 nan 8.370 nan 0.000 0.460 190 I N 0.778 121.239 120.570 -0.181 0.000 2.500 190 I HA -0.097 4.073 4.170 -0.000 0.000 0.252 190 I C 2.586 178.577 176.117 -0.210 0.000 1.142 190 I CA 0.452 61.594 61.300 -0.263 0.000 1.451 190 I CB -0.980 36.879 38.000 -0.235 0.000 1.093 190 I HN 0.012 nan 8.210 nan 0.000 0.430 191 L N 0.617 121.844 121.223 0.007 0.000 2.012 191 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 191 L C 2.590 179.574 176.870 0.191 0.000 1.073 191 L CA 1.675 56.630 54.840 0.193 0.000 0.748 191 L CB -0.563 41.642 42.059 0.244 0.000 0.891 191 L HN 0.298 nan 8.230 nan 0.000 0.431 192 E N 0.233 120.490 120.200 0.094 0.000 2.160 192 E HA -0.259 4.090 4.350 -0.000 0.000 0.195 192 E C 2.248 178.883 176.600 0.059 0.000 0.991 192 E CA 1.278 57.765 56.400 0.145 0.000 0.810 192 E CB -0.028 29.704 29.700 0.054 0.000 0.742 192 E HN 0.457 nan 8.360 nan 0.000 0.466 193 M N -0.500 119.062 119.600 -0.062 0.000 2.200 193 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 193 M C 1.701 178.002 176.300 0.002 0.000 1.066 193 M CA 0.940 56.181 55.300 -0.098 0.000 1.127 193 M CB -0.102 32.349 32.600 -0.249 0.000 1.379 193 M HN 0.111 nan 8.290 nan 0.000 0.420 194 F N 0.856 120.837 119.950 0.052 0.000 2.146 194 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 194 F C 2.545 178.377 175.800 0.053 0.000 1.096 194 F CA 1.520 59.550 58.000 0.051 0.000 1.275 194 F CB -0.972 38.062 39.000 0.057 0.000 1.008 194 F HN 0.152 nan 8.300 nan 0.000 0.480 195 E N 0.959 121.320 120.200 0.269 0.000 2.118 195 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 195 E C 1.891 178.568 176.600 0.129 0.000 0.992 195 E CA 1.449 57.954 56.400 0.176 0.000 0.804 195 E CB -0.301 29.504 29.700 0.175 0.000 0.741 195 E HN 0.297 nan 8.360 nan 0.000 0.458 196 K N 0.111 120.583 120.400 0.120 0.000 2.404 196 K HA -0.017 4.303 4.320 -0.000 0.000 0.194 196 K C -0.521 176.129 176.600 0.082 0.000 1.023 196 K CA 0.258 56.596 56.287 0.084 0.000 1.094 196 K CB 0.147 32.685 32.500 0.064 0.000 0.841 196 K HN -0.003 nan 8.250 nan 0.000 0.523 197 D N 1.451 121.920 120.400 0.116 0.000 2.412 197 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 197 D C -1.450 174.906 176.300 0.093 0.000 1.093 197 D CA -2.595 51.472 54.000 0.113 0.000 0.850 197 D CB 1.644 42.546 40.800 0.171 0.000 1.046 197 D HN -0.049 nan 8.370 nan 0.000 0.507 198 P HA -0.297 nan 4.420 nan 0.000 0.217 198 P C 1.274 178.604 177.300 0.051 0.000 1.162 198 P CA 1.352 64.482 63.100 0.051 0.000 0.901 198 P CB 0.213 31.938 31.700 0.042 0.000 0.793 199 Q N -0.167 119.668 119.800 0.059 0.000 2.364 199 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 199 Q C -0.054 175.972 176.000 0.044 0.000 0.977 199 Q CA 0.880 56.715 55.803 0.054 0.000 0.885 199 Q CB -0.389 28.387 28.738 0.063 0.000 0.941 199 Q HN 0.146 nan 8.270 nan 0.000 0.464 200 T N 0.998 115.583 114.554 0.053 0.000 2.733 200 T HA 0.147 4.497 4.350 -0.000 0.000 0.294 200 T C -0.127 174.560 174.700 -0.023 0.000 0.956 200 T CA -0.356 61.742 62.100 -0.003 0.000 0.987 200 T CB 1.353 70.229 68.868 0.013 0.000 0.920 200 T HN 0.261 nan 8.240 nan 0.000 0.470 201 E N 1.637 121.802 120.200 -0.059 0.000 2.307 201 E HA 0.357 4.707 4.350 -0.000 0.000 0.195 201 E C 0.594 177.134 176.600 -0.101 0.000 0.975 201 E CA -0.128 56.236 56.400 -0.060 0.000 0.878 201 E CB 0.583 30.252 29.700 -0.051 0.000 0.845 201 E HN 0.654 nan 8.360 nan 0.000 0.488 202 A N 0.873 123.599 122.820 -0.156 0.000 2.572 202 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 202 A C -1.332 176.114 177.584 -0.230 0.000 1.072 202 A CA -0.655 51.274 52.037 -0.181 0.000 0.691 202 A CB 1.165 20.020 19.000 -0.243 0.000 1.291 202 A HN 0.062 nan 8.150 nan 0.000 0.404 203 I N 0.928 121.388 120.570 -0.184 0.000 2.509 203 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 203 I C -0.796 175.250 176.117 -0.119 0.000 1.020 203 I CA -1.036 60.137 61.300 -0.211 0.000 1.088 203 I CB 2.176 40.121 38.000 -0.092 0.000 1.267 203 I HN 0.297 nan 8.210 nan 0.000 0.430 204 V N 6.460 126.311 119.914 -0.107 0.000 2.370 204 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 204 V C -0.079 176.046 176.094 0.052 0.000 1.023 204 V CA -0.444 61.843 62.300 -0.023 0.000 0.857 204 V CB 1.576 33.393 31.823 -0.010 0.000 0.985 204 V HN 0.677 nan 8.190 nan 0.000 0.443 205 M N 6.609 126.231 119.600 0.037 0.000 2.114 205 M HA 0.589 5.069 4.480 -0.000 0.000 0.332 205 M C -1.366 174.934 176.300 0.001 0.000 1.014 205 M CA -0.407 54.905 55.300 0.019 0.000 0.956 205 M CB 0.939 33.456 32.600 -0.138 0.000 1.551 205 M HN 0.523 nan 8.290 nan 0.000 0.427 206 I N 4.562 125.210 120.570 0.130 0.000 2.382 206 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 206 I C 0.371 176.601 176.117 0.189 0.000 1.002 206 I CA -0.514 60.865 61.300 0.132 0.000 1.135 206 I CB 1.630 39.747 38.000 0.195 0.000 1.288 206 I HN 0.757 nan 8.210 nan 0.000 0.448 207 G N 4.916 113.703 108.800 -0.022 0.000 3.108 207 G HA2 0.860 4.820 3.960 -0.000 0.000 0.268 207 G HA3 0.860 4.820 3.960 -0.000 0.000 0.268 207 G C -1.130 173.722 174.900 -0.080 0.000 1.361 207 G CA -0.308 44.821 45.100 0.049 0.000 1.047 207 G HN 0.654 nan 8.290 nan 0.000 0.540 208 E N -1.966 118.203 120.200 -0.053 0.000 2.415 208 E HA 0.372 4.722 4.350 -0.000 0.000 0.271 208 E C -0.327 176.234 176.600 -0.064 0.000 1.094 208 E CA -0.997 55.352 56.400 -0.084 0.000 0.881 208 E CB 0.872 30.582 29.700 0.015 0.000 1.581 208 E HN 0.737 nan 8.360 nan 0.000 0.460 209 I N -0.935 119.604 120.570 -0.051 0.000 3.161 209 I HA 0.486 4.656 4.170 -0.000 0.000 0.284 209 I C 0.726 176.841 176.117 -0.004 0.000 1.252 209 I CA 0.708 61.989 61.300 -0.032 0.000 1.374 209 I CB -0.317 37.672 38.000 -0.019 0.000 1.359 209 I HN 0.865 nan 8.210 nan 0.000 0.606 210 G N 1.991 110.788 108.800 -0.005 0.000 2.879 210 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 210 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 210 G C 0.086 174.990 174.900 0.006 0.000 1.115 210 G CA -0.335 44.767 45.100 0.003 0.000 0.770 210 G HN 2.541 nan 8.290 nan 0.000 0.601 211 G N 0.554 109.356 108.800 0.003 0.000 2.645 211 G HA2 0.333 4.293 3.960 -0.000 0.000 0.239 211 G HA3 0.333 4.293 3.960 -0.000 0.000 0.239 211 G C 0.842 175.747 174.900 0.008 0.000 1.331 211 G CA 1.113 46.216 45.100 0.005 0.000 0.890 211 G HN 2.654 nan 8.290 nan 0.000 0.572 212 S N -2.057 113.652 115.700 0.016 0.000 3.082 212 S HA 0.649 5.118 4.470 -0.000 0.000 0.253 212 S C 1.530 176.153 174.600 0.038 0.000 0.961 212 S CA 0.992 59.203 58.200 0.017 0.000 1.129 212 S CB 0.658 63.865 63.200 0.011 0.000 1.083 212 S HN 2.182 nan 8.310 nan 0.000 0.605 213 A N 2.105 124.970 122.820 0.075 0.000 1.930 213 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 213 A C 1.982 179.668 177.584 0.169 0.000 1.175 213 A CA 1.656 53.780 52.037 0.145 0.000 0.627 213 A CB -0.537 18.585 19.000 0.203 0.000 0.815 213 A HN 0.500 nan 8.150 nan 0.000 0.443 214 E N 0.110 120.358 120.200 0.080 0.000 2.072 214 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 214 E C 1.920 178.472 176.600 -0.081 0.000 0.985 214 E CA 1.481 57.802 56.400 -0.133 0.000 0.801 214 E CB -0.247 29.311 29.700 -0.236 0.000 0.750 214 E HN 0.693 nan 8.360 nan 0.000 0.452 215 E N 0.723 120.902 120.200 -0.034 0.000 2.085 215 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 215 E C 1.858 178.468 176.600 0.017 0.000 0.994 215 E CA 1.346 57.738 56.400 -0.014 0.000 0.801 215 E CB -0.066 29.631 29.700 -0.004 0.000 0.743 215 E HN 0.314 nan 8.360 nan 0.000 0.453 216 E N -0.004 120.217 120.200 0.035 0.000 2.152 216 E HA -0.084 4.265 4.350 -0.000 0.000 0.192 216 E C 1.955 178.610 176.600 0.093 0.000 0.983 216 E CA 0.819 57.255 56.400 0.060 0.000 0.818 216 E CB -0.070 29.660 29.700 0.050 0.000 0.758 216 E HN 0.281 nan 8.360 nan 0.000 0.467 217 A N 1.278 124.142 122.820 0.073 0.000 1.969 217 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 217 A C 2.301 179.956 177.584 0.119 0.000 1.169 217 A CA 1.404 53.501 52.037 0.100 0.000 0.635 217 A CB -0.485 18.529 19.000 0.024 0.000 0.810 217 A HN 0.288 nan 8.150 nan 0.000 0.445 218 A N 0.221 123.067 122.820 0.043 0.000 1.835 218 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 218 A C 2.554 180.179 177.584 0.069 0.000 1.199 218 A CA 2.226 54.282 52.037 0.031 0.000 0.615 218 A CB -1.305 17.694 19.000 -0.002 0.000 0.838 218 A HN 1.132 nan 8.150 nan 0.000 0.444 219 A N -1.669 121.196 122.820 0.076 0.000 1.948 219 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 219 A C 2.166 179.827 177.584 0.129 0.000 1.177 219 A CA 1.987 54.072 52.037 0.080 0.000 0.636 219 A CB -0.880 18.168 19.000 0.081 0.000 0.815 219 A HN 0.816 nan 8.150 nan 0.000 0.449 220 Y N 0.172 120.510 120.300 0.064 0.000 2.163 220 Y HA -0.152 4.398 4.550 -0.001 0.000 0.288 220 Y C 2.032 178.004 175.900 0.120 0.000 1.136 220 Y CA 1.697 59.868 58.100 0.118 0.000 1.147 220 Y CB -0.275 38.237 38.460 0.087 0.000 0.987 220 Y HN 0.262 nan 8.280 nan 0.000 0.509 221 I N 0.620 121.291 120.570 0.168 0.000 2.151 221 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 221 I C 2.629 178.710 176.117 -0.060 0.000 1.080 221 I CA 2.000 63.331 61.300 0.052 0.000 1.339 221 I CB -0.512 37.539 38.000 0.084 0.000 1.039 221 I HN 0.206 nan 8.210 nan 0.000 0.409 222 K N 0.939 121.315 120.400 -0.041 0.000 2.034 222 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 222 K C 2.080 178.598 176.600 -0.135 0.000 1.051 222 K CA 2.393 58.641 56.287 -0.065 0.000 0.931 222 K CB -0.149 32.327 32.500 -0.040 0.000 0.715 222 K HN 0.380 nan 8.250 nan 0.000 0.446 223 E N -1.469 118.611 120.200 -0.200 0.000 2.250 223 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 223 E C 0.982 177.193 176.600 -0.648 0.000 0.986 223 E CA 0.536 56.709 56.400 -0.379 0.000 0.849 223 E CB 0.316 29.791 29.700 -0.376 0.000 0.797 223 E HN 0.459 nan 8.360 nan 0.000 0.482 224 H N -0.937 117.883 119.070 -0.416 0.000 3.233 224 H HA 0.259 4.815 4.556 -0.000 0.000 0.263 224 H C -0.646 174.496 175.328 -0.310 0.000 1.168 224 H CA -0.003 55.770 56.048 -0.458 0.000 1.159 224 H CB 1.450 30.697 29.762 -0.859 0.000 1.593 224 H HN -0.054 nan 8.280 nan 0.000 0.580 225 V N 2.347 122.178 119.914 -0.138 0.000 2.448 225 V HA 0.115 4.234 4.120 -0.000 0.000 0.295 225 V C 1.311 177.391 176.094 -0.024 0.000 1.025 225 V CA -0.079 62.209 62.300 -0.019 0.000 0.859 225 V CB 1.915 33.770 31.823 0.054 0.000 0.988 225 V HN 0.400 nan 8.190 nan 0.000 0.431 226 T N 1.105 115.656 114.554 -0.004 0.000 3.034 226 T HA 0.202 4.552 4.350 -0.000 0.000 0.248 226 T C 0.714 175.411 174.700 -0.005 0.000 1.040 226 T CA -0.027 62.066 62.100 -0.012 0.000 1.107 226 T CB 0.079 68.941 68.868 -0.010 0.000 0.932 226 T HN 0.470 nan 8.240 nan 0.000 0.474 227 K N 3.260 123.665 120.400 0.008 0.000 2.414 227 K HA 0.240 4.559 4.320 -0.000 0.000 0.272 227 K C -2.442 174.148 176.600 -0.016 0.000 0.993 227 K CA -1.459 54.825 56.287 -0.004 0.000 0.964 227 K CB 0.030 32.534 32.500 0.007 0.000 0.925 227 K HN 0.293 nan 8.250 nan 0.000 0.487 228 P HA 0.049 nan 4.420 nan 0.000 0.271 228 P C -0.768 176.501 177.300 -0.051 0.000 1.216 228 P CA -0.183 62.889 63.100 -0.046 0.000 0.776 228 P CB 0.783 32.444 31.700 -0.066 0.000 0.881 229 V N 3.968 123.862 119.914 -0.034 0.000 2.487 229 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 229 V C 0.238 176.315 176.094 -0.028 0.000 1.028 229 V CA -0.749 61.534 62.300 -0.028 0.000 0.860 229 V CB 2.238 34.060 31.823 -0.001 0.000 0.991 229 V HN 0.285 nan 8.190 nan 0.000 0.427 230 V N 3.697 123.591 119.914 -0.034 0.000 2.459 230 V HA 0.873 4.993 4.120 -0.000 0.000 0.295 230 V C 0.587 176.689 176.094 0.015 0.000 1.029 230 V CA -0.087 62.207 62.300 -0.010 0.000 0.874 230 V CB 1.792 33.596 31.823 -0.031 0.000 0.985 230 V HN 0.991 nan 8.190 nan 0.000 0.438 231 G N 2.935 111.764 108.800 0.049 0.000 2.519 231 G HA2 0.663 4.623 3.960 -0.000 0.000 0.307 231 G HA3 0.663 4.623 3.960 -0.000 0.000 0.307 231 G C -2.148 172.852 174.900 0.166 0.000 1.266 231 G CA -0.551 44.574 45.100 0.042 0.000 0.970 231 G HN 0.597 nan 8.290 nan 0.000 0.481 232 Y N 1.353 121.634 120.300 -0.032 0.000 2.441 232 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 232 Y C -1.488 174.282 175.900 -0.217 0.000 1.061 232 Y CA -1.566 56.544 58.100 0.016 0.000 1.032 232 Y CB 1.607 40.113 38.460 0.077 0.000 1.266 232 Y HN 0.390 nan 8.280 nan 0.000 0.441 233 I N 5.736 125.415 120.570 -1.485 0.000 2.389 233 I HA 0.610 4.780 4.170 -0.000 0.000 0.288 233 I C 0.063 175.497 176.117 -1.139 0.000 0.999 233 I CA -0.826 59.722 61.300 -1.253 0.000 1.129 233 I CB 0.944 38.102 38.000 -1.404 0.000 1.288 233 I HN 0.821 nan 8.210 nan 0.000 0.444 234 A N 3.824 126.264 122.820 -0.634 0.000 2.304 234 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 234 A C 0.865 178.380 177.584 -0.116 0.000 1.132 234 A CA 0.360 52.262 52.037 -0.226 0.000 0.819 234 A CB 0.873 19.894 19.000 0.036 0.000 1.094 234 A HN 1.323 nan 8.150 nan 0.000 0.492 235 G N 0.190 108.983 108.800 -0.012 0.000 2.159 235 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.170 235 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.170 235 G C 0.638 175.551 174.900 0.023 0.000 1.007 235 G CA 0.229 45.328 45.100 -0.002 0.000 0.672 235 G HN 1.061 nan 8.290 nan 0.000 0.507 236 V N 1.369 121.323 119.914 0.068 0.000 2.392 236 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 236 V C 2.800 178.929 176.094 0.059 0.000 1.059 236 V CA 3.047 65.403 62.300 0.093 0.000 1.051 236 V CB -0.574 31.336 31.823 0.145 0.000 0.658 236 V HN 0.982 nan 8.190 nan 0.000 0.455 237 T N -1.936 112.651 114.554 0.054 0.000 3.235 237 T HA 0.489 4.839 4.350 -0.000 0.000 0.251 237 T C 0.429 175.145 174.700 0.026 0.000 1.060 237 T CA 0.398 62.521 62.100 0.038 0.000 0.949 237 T CB -0.151 68.740 68.868 0.040 0.000 1.020 237 T HN 0.406 nan 8.240 nan 0.000 0.564 238 A N 3.436 126.269 122.820 0.022 0.000 2.363 238 A HA 0.641 4.961 4.320 -0.000 0.000 0.270 238 A C -1.652 175.938 177.584 0.010 0.000 1.121 238 A CA -1.598 50.446 52.037 0.012 0.000 0.800 238 A CB 0.162 19.166 19.000 0.006 0.000 1.052 238 A HN 0.425 nan 8.150 nan 0.000 0.493 239 P HA 0.183 nan 4.420 nan 0.000 0.271 239 P C -0.637 176.667 177.300 0.006 0.000 1.244 239 P CA -0.129 62.975 63.100 0.007 0.000 0.793 239 P CB 0.592 32.295 31.700 0.005 0.000 0.984 240 K N -0.590 119.813 120.400 0.005 0.000 2.118 240 K HA 0.423 4.743 4.320 -0.000 0.000 0.264 240 K C 0.903 177.505 176.600 0.003 0.000 1.000 240 K CA 0.045 56.334 56.287 0.004 0.000 0.929 240 K CB 0.177 32.679 32.500 0.004 0.000 1.021 240 K HN 0.781 nan 8.250 nan 0.000 0.463 241 G N 1.578 110.379 108.800 0.003 0.000 2.283 241 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 241 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 241 G C -0.236 174.665 174.900 0.002 0.000 1.029 241 G CA 0.350 45.451 45.100 0.002 0.000 0.840 241 G HN 0.282 nan 8.290 nan 0.000 0.505 242 K N -0.186 120.216 120.400 0.002 0.000 2.471 242 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 242 K C 0.315 176.917 176.600 0.003 0.000 0.938 242 K CA -1.072 55.216 56.287 0.002 0.000 0.796 242 K CB 1.307 33.808 32.500 0.001 0.000 1.161 242 K HN 0.389 nan 8.250 nan 0.000 0.425 243 R N 4.161 124.664 120.500 0.004 0.000 2.449 243 R HA 0.099 4.438 4.340 -0.000 0.000 0.296 243 R C -0.184 176.116 176.300 -0.000 0.000 1.047 243 R CA 0.062 56.166 56.100 0.007 0.000 1.018 243 R CB 0.403 30.710 30.300 0.011 0.000 0.962 243 R HN 0.343 nan 8.270 nan 0.000 0.428 244 M N 5.631 125.228 119.600 -0.005 0.000 3.028 244 M HA 0.171 4.651 4.480 -0.000 0.000 0.296 244 M C 1.004 177.265 176.300 -0.064 0.000 1.314 244 M CA 0.207 55.489 55.300 -0.030 0.000 1.383 244 M CB -0.100 32.480 32.600 -0.033 0.000 1.128 244 M HN 1.056 nan 8.290 nan 0.000 0.544 245 G N 1.450 110.223 108.800 -0.044 0.000 5.306 245 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.318 245 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.318 245 G C 0.183 175.095 174.900 0.020 0.000 1.413 245 G CA -0.022 45.043 45.100 -0.059 0.000 0.981 245 G HN 0.693 nan 8.290 nan 0.000 0.788 246 H N 1.911 120.977 119.070 -0.007 0.000 3.034 246 H HA 0.358 4.914 4.556 -0.000 0.000 0.324 246 H C 1.797 177.115 175.328 -0.016 0.000 1.015 246 H CA 0.095 56.134 56.048 -0.014 0.000 1.429 246 H CB 1.183 30.934 29.762 -0.019 0.000 1.429 246 H HN 0.723 nan 8.280 nan 0.000 0.585 247 A N 3.715 126.600 122.820 0.107 0.000 1.917 247 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 247 A C 2.470 180.075 177.584 0.034 0.000 1.182 247 A CA 1.823 53.885 52.037 0.042 0.000 0.633 247 A CB -0.916 18.087 19.000 0.006 0.000 0.819 247 A HN 0.876 nan 8.150 nan 0.000 0.448 248 G N -1.370 107.448 108.800 0.029 0.000 2.920 248 G HA2 0.333 4.292 3.960 -0.000 0.000 0.208 248 G HA3 0.333 4.292 3.960 -0.000 0.000 0.208 248 G C 0.657 175.584 174.900 0.045 0.000 1.159 248 G CA 0.618 45.726 45.100 0.014 0.000 0.784 248 G HN 0.873 nan 8.290 nan 0.000 0.535 249 A N 0.672 123.545 122.820 0.089 0.000 3.078 249 A HA 0.668 4.987 4.320 -0.000 0.000 0.279 249 A C -0.410 177.193 177.584 0.032 0.000 1.594 249 A CA -0.320 51.759 52.037 0.071 0.000 1.301 249 A CB -0.467 18.583 19.000 0.083 0.000 1.162 249 A HN 0.414 nan 8.150 nan 0.000 0.585 250 I N 0.708 121.290 120.570 0.020 0.000 2.692 250 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 250 I C -1.407 174.713 176.117 0.006 0.000 1.200 250 I CA -1.050 60.256 61.300 0.010 0.000 1.036 250 I CB 1.807 39.812 38.000 0.009 0.000 1.258 250 I HN 0.286 nan 8.210 nan 0.000 0.421 251 I N 7.537 128.109 120.570 0.003 0.000 2.291 251 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 251 I C 0.430 176.548 176.117 0.001 0.000 1.064 251 I CA -0.027 61.273 61.300 0.001 0.000 1.269 251 I CB 1.149 39.150 38.000 0.001 0.000 1.418 251 I HN 0.618 nan 8.210 nan 0.000 0.485 252 A N 4.810 127.630 122.820 0.000 0.000 2.290 252 A HA 0.611 4.931 4.320 -0.000 0.000 0.310 252 A C 1.037 178.620 177.584 -0.000 0.000 1.202 252 A CA 0.040 52.077 52.037 -0.000 0.000 0.837 252 A CB 0.570 19.569 19.000 -0.002 0.000 1.139 252 A HN 1.061 nan 8.150 nan 0.000 0.509 253 G N 1.325 110.125 108.800 0.000 0.000 2.305 253 G HA2 0.129 4.089 3.960 -0.000 0.000 0.287 253 G HA3 0.129 4.089 3.960 -0.000 0.000 0.287 253 G C 1.571 176.472 174.900 0.001 0.000 1.036 253 G CA 1.158 46.259 45.100 0.000 0.000 0.887 253 G HN 2.744 nan 8.290 nan 0.000 0.505 254 G N -1.683 107.118 108.800 0.002 0.000 2.196 254 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.268 254 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.268 254 G C 0.599 175.500 174.900 0.002 0.000 0.975 254 G CA 1.654 46.756 45.100 0.003 0.000 0.648 254 G HN 1.058 nan 8.290 nan 0.000 0.538 255 K N -0.251 120.149 120.400 0.001 0.000 2.098 255 K HA 0.612 4.932 4.320 -0.000 0.000 0.261 255 K C 1.043 177.641 176.600 -0.002 0.000 0.987 255 K CA 0.453 56.740 56.287 0.000 0.000 0.916 255 K CB 1.215 33.715 32.500 0.000 0.000 1.039 255 K HN 1.346 nan 8.250 nan 0.000 0.455 256 G N 0.957 109.754 108.800 -0.005 0.000 2.204 256 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 256 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 256 G C 0.122 175.012 174.900 -0.017 0.000 1.062 256 G CA 0.284 45.378 45.100 -0.011 0.000 0.798 256 G HN 0.744 nan 8.290 nan 0.000 0.496 257 T N -2.962 111.585 114.554 -0.012 0.000 2.849 257 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 257 T C 1.786 176.469 174.700 -0.027 0.000 1.004 257 T CA 0.406 62.501 62.100 -0.009 0.000 1.021 257 T CB 1.802 70.676 68.868 0.010 0.000 1.013 257 T HN 1.412 nan 8.240 nan 0.000 0.527 258 A N 1.045 123.850 122.820 -0.025 0.000 1.902 258 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 258 A C 2.055 179.666 177.584 0.046 0.000 1.181 258 A CA 1.556 53.549 52.037 -0.073 0.000 0.623 258 A CB -0.963 18.019 19.000 -0.029 0.000 0.818 258 A HN 0.908 nan 8.150 nan 0.000 0.443 259 D N -0.209 120.270 120.400 0.132 0.000 2.104 259 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 259 D C 1.917 178.291 176.300 0.124 0.000 0.994 259 D CA 1.551 55.661 54.000 0.183 0.000 0.830 259 D CB -0.425 40.437 40.800 0.103 0.000 0.959 259 D HN 0.648 nan 8.370 nan 0.000 0.452 260 E N 0.530 120.762 120.200 0.053 0.000 2.118 260 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 260 E C 2.054 178.658 176.600 0.008 0.000 0.992 260 E CA 0.960 57.376 56.400 0.027 0.000 0.804 260 E CB 0.058 29.763 29.700 0.007 0.000 0.741 260 E HN 0.249 nan 8.360 nan 0.000 0.458 261 K N -0.147 120.227 120.400 -0.043 0.000 2.062 261 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 261 K C 1.884 178.424 176.600 -0.101 0.000 1.051 261 K CA 0.929 57.144 56.287 -0.120 0.000 0.941 261 K CB -0.133 32.228 32.500 -0.232 0.000 0.719 261 K HN 0.016 nan 8.250 nan 0.000 0.440 262 F N 1.321 121.227 119.950 -0.073 0.000 2.102 262 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 262 F C 2.490 178.263 175.800 -0.045 0.000 1.105 262 F CA 1.378 59.339 58.000 -0.066 0.000 1.239 262 F CB -0.813 38.153 39.000 -0.057 0.000 0.991 262 F HN 0.024 nan 8.300 nan 0.000 0.474 263 A N -0.163 122.761 122.820 0.175 0.000 1.883 263 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 263 A C 2.411 180.027 177.584 0.052 0.000 1.186 263 A CA 2.048 54.138 52.037 0.088 0.000 0.624 263 A CB -1.398 17.638 19.000 0.061 0.000 0.822 263 A HN 0.331 nan 8.150 nan 0.000 0.444 264 A N -0.584 122.255 122.820 0.031 0.000 1.930 264 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 264 A C 2.173 179.761 177.584 0.007 0.000 1.175 264 A CA 1.433 53.476 52.037 0.010 0.000 0.627 264 A CB -0.515 18.482 19.000 -0.006 0.000 0.815 264 A HN 0.476 nan 8.150 nan 0.000 0.443 265 L N -1.079 120.147 121.223 0.004 0.000 2.072 265 L HA -0.171 4.168 4.340 -0.000 0.000 0.205 265 L C 2.580 179.465 176.870 0.025 0.000 1.079 265 L CA 1.536 56.376 54.840 -0.001 0.000 0.752 265 L CB -0.530 41.517 42.059 -0.019 0.000 0.906 265 L HN 0.409 nan 8.230 nan 0.000 0.436 266 E N 0.219 120.450 120.200 0.050 0.000 2.058 266 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 266 E C 2.288 178.900 176.600 0.020 0.000 0.997 266 E CA 1.438 57.862 56.400 0.040 0.000 0.801 266 E CB -0.240 29.487 29.700 0.045 0.000 0.746 266 E HN 0.476 nan 8.360 nan 0.000 0.450 267 A N 1.021 123.852 122.820 0.018 0.000 1.940 267 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 267 A C 2.259 179.845 177.584 0.003 0.000 1.176 267 A CA 1.778 53.821 52.037 0.009 0.000 0.631 267 A CB -0.633 18.373 19.000 0.010 0.000 0.814 267 A HN 0.298 nan 8.150 nan 0.000 0.446 268 A N -1.988 120.835 122.820 0.004 0.000 2.238 268 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 268 A C 1.725 179.305 177.584 -0.006 0.000 1.177 268 A CA 1.189 53.225 52.037 -0.002 0.000 0.804 268 A CB -0.953 18.049 19.000 0.003 0.000 0.823 268 A HN 1.953 nan 8.150 nan 0.000 0.482 269 G N -1.561 107.238 108.800 -0.001 0.000 2.132 269 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.234 269 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.234 269 G C 0.130 175.030 174.900 -0.000 0.000 0.989 269 G CA 0.071 45.169 45.100 -0.003 0.000 0.676 269 G HN 0.704 nan 8.290 nan 0.000 0.522 270 V N 1.046 120.963 119.914 0.006 0.000 2.649 270 V HA 0.398 4.517 4.120 -0.000 0.000 0.292 270 V C 0.984 177.090 176.094 0.020 0.000 1.055 270 V CA -0.621 61.684 62.300 0.007 0.000 1.023 270 V CB 1.725 33.549 31.823 0.001 0.000 0.992 270 V HN 0.186 nan 8.190 nan 0.000 0.480 271 K N 4.215 124.624 120.400 0.015 0.000 2.220 271 K HA 0.164 4.483 4.320 -0.000 0.000 0.283 271 K C 0.312 176.947 176.600 0.058 0.000 1.098 271 K CA 0.024 56.325 56.287 0.023 0.000 0.928 271 K CB 0.237 32.739 32.500 0.004 0.000 1.214 271 K HN 0.993 nan 8.250 nan 0.000 0.442 272 T N -0.865 113.744 114.554 0.093 0.000 2.899 272 T HA 0.405 4.754 4.350 -0.000 0.000 0.284 272 T C -0.022 174.767 174.700 0.148 0.000 1.004 272 T CA -0.772 61.441 62.100 0.189 0.000 1.043 272 T CB 1.716 70.782 68.868 0.331 0.000 1.013 272 T HN 0.115 nan 8.240 nan 0.000 0.518 273 V N 2.994 123.058 119.914 0.251 0.000 2.623 273 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 273 V C 0.711 176.954 176.094 0.248 0.000 1.054 273 V CA -0.922 61.477 62.300 0.165 0.000 0.882 273 V CB 1.889 33.792 31.823 0.134 0.000 1.002 273 V HN 0.891 nan 8.190 nan 0.000 0.424 274 R N 2.336 122.851 120.500 0.025 0.000 2.193 274 R HA 0.115 4.454 4.340 -0.000 0.000 0.213 274 R C 0.883 177.301 176.300 0.197 0.000 1.055 274 R CA 0.678 56.771 56.100 -0.013 0.000 0.995 274 R CB 0.115 30.310 30.300 -0.174 0.000 0.893 274 R HN 0.588 nan 8.270 nan 0.000 0.459 275 S N 0.576 116.327 115.700 0.085 0.000 2.454 275 S HA 0.215 4.685 4.470 -0.000 0.000 0.306 275 S C 1.035 175.499 174.600 -0.228 0.000 1.100 275 S CA -0.778 57.412 58.200 -0.018 0.000 1.087 275 S CB 1.322 64.508 63.200 -0.024 0.000 1.019 275 S HN 0.166 nan 8.310 nan 0.000 0.480 276 L N 4.053 124.949 121.223 -0.545 0.000 2.456 276 L HA 0.351 4.690 4.340 -0.000 0.000 0.224 276 L C 1.950 178.635 176.870 -0.308 0.000 1.148 276 L CA 1.798 56.179 54.840 -0.764 0.000 0.825 276 L CB -0.747 40.769 42.059 -0.905 0.000 0.937 276 L HN 0.667 nan 8.230 nan 0.000 0.450 277 A N -0.536 122.180 122.820 -0.174 0.000 2.167 277 A HA -0.014 4.305 4.320 -0.000 0.000 0.214 277 A C 1.300 178.854 177.584 -0.049 0.000 1.151 277 A CA 0.977 52.966 52.037 -0.078 0.000 0.735 277 A CB -0.425 18.553 19.000 -0.037 0.000 0.802 277 A HN 0.529 nan 8.150 nan 0.000 0.467 278 D N -0.541 119.819 120.400 -0.066 0.000 2.388 278 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 278 D C 1.297 177.560 176.300 -0.062 0.000 1.133 278 D CA -0.090 53.889 54.000 -0.035 0.000 0.831 278 D CB 0.105 40.899 40.800 -0.010 0.000 0.962 278 D HN 0.455 nan 8.370 nan 0.000 0.502 279 I N 0.995 121.511 120.570 -0.091 0.000 2.142 279 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 279 I C 2.570 178.588 176.117 -0.165 0.000 1.078 279 I CA 1.348 62.596 61.300 -0.088 0.000 1.343 279 I CB -0.267 37.693 38.000 -0.067 0.000 1.046 279 I HN 0.078 nan 8.210 nan 0.000 0.405 280 G N 0.258 108.876 108.800 -0.305 0.000 2.446 280 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 280 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 280 G C 1.556 176.015 174.900 -0.736 0.000 1.168 280 G CA 0.615 45.260 45.100 -0.759 0.000 0.771 280 G HN 0.248 nan 8.290 nan 0.000 0.551 281 E N 0.849 120.836 120.200 -0.355 0.000 2.070 281 E HA -0.136 4.213 4.350 -0.000 0.000 0.197 281 E C 2.965 179.581 176.600 0.025 0.000 1.004 281 E CA 1.219 57.638 56.400 0.032 0.000 0.805 281 E CB -0.728 29.033 29.700 0.102 0.000 0.744 281 E HN 0.342 nan 8.360 nan 0.000 0.451 282 A N 0.716 123.520 122.820 -0.027 0.000 1.972 282 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 282 A C 2.413 179.969 177.584 -0.046 0.000 1.169 282 A CA 1.071 53.097 52.037 -0.017 0.000 0.635 282 A CB -0.580 18.411 19.000 -0.015 0.000 0.810 282 A HN 0.201 nan 8.150 nan 0.000 0.446 283 L N -0.916 120.248 121.223 -0.099 0.000 2.044 283 L HA -0.161 4.178 4.340 -0.000 0.000 0.205 283 L C 2.596 179.361 176.870 -0.175 0.000 1.075 283 L CA 1.782 56.482 54.840 -0.234 0.000 0.747 283 L CB -0.423 41.379 42.059 -0.427 0.000 0.903 283 L HN 0.426 nan 8.230 nan 0.000 0.435 284 K N -0.306 120.200 120.400 0.176 0.000 2.074 284 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 284 K C 2.023 178.728 176.600 0.174 0.000 1.048 284 K CA 2.057 58.609 56.287 0.442 0.000 0.926 284 K CB -0.109 32.704 32.500 0.521 0.000 0.713 284 K HN 0.210 nan 8.250 nan 0.000 0.444 285 T N 0.731 115.344 114.554 0.099 0.000 2.580 285 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 285 T C 1.592 176.302 174.700 0.017 0.000 1.063 285 T CA 2.090 64.221 62.100 0.053 0.000 1.170 285 T CB -0.255 68.632 68.868 0.032 0.000 0.863 285 T HN 0.300 nan 8.240 nan 0.000 0.418 286 V N -0.759 119.140 119.914 -0.024 0.000 3.592 286 V HA 0.305 4.425 4.120 -0.000 0.000 0.272 286 V C 0.547 176.600 176.094 -0.068 0.000 1.228 286 V CA 0.105 62.378 62.300 -0.045 0.000 1.173 286 V CB -0.987 30.800 31.823 -0.060 0.000 0.873 286 V HN 0.095 nan 8.190 nan 0.000 0.476 287 L N 0.000 121.183 121.223 -0.067 0.000 2.949 287 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 287 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 287 L CB 0.000 41.935 42.059 -0.207 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502