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 1qxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVKTEEELQ ALKEIGYICA KVRNTMQAAT KPGITTKELD NIAKELFEEY DATA SEQUENCE GAISAPIHDE NFPGQTCISV NEEVAHGIPS KRVIREGDLV NIDVSALKNG DATA SEQUENCE YYADTGISFV VGESDDPMKQ KVCDVATMAF ENAIAKVKPG TKLSNIGKAV DATA SEQUENCE HNTARQNDLK VIKNLTGHGV GLSLHEAPAH VLNYFDPKDK TLLTEGMVLA DATA SEQUENCE IEPFISSNAS FVTEGKNEWA FETSDKSFVA QIEHTVIVTK DGPILTXXTK DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 I N 2.842 123.440 120.570 0.046 0.000 2.312 2 I HA 0.391 4.528 4.170 -0.054 0.000 0.290 2 I C -0.120 176.027 176.117 0.050 0.000 1.008 2 I CA -0.804 60.520 61.300 0.040 0.000 1.226 2 I CB 1.278 39.297 38.000 0.031 0.000 1.371 2 I HN 0.529 nan 8.210 nan 0.000 0.468 3 V N 8.526 128.466 119.914 0.042 0.000 2.479 3 V HA 0.122 4.210 4.120 -0.054 0.000 0.281 3 V C 1.267 177.376 176.094 0.025 0.000 1.031 3 V CA 0.053 62.374 62.300 0.036 0.000 1.038 3 V CB 0.629 32.462 31.823 0.018 0.000 0.981 3 V HN 0.669 nan 8.190 nan 0.000 0.478 4 K N 2.049 122.465 120.400 0.027 0.000 2.464 4 K HA 0.184 4.472 4.320 -0.054 0.000 0.206 4 K C 0.697 177.304 176.600 0.011 0.000 1.186 4 K CA 0.399 56.698 56.287 0.020 0.000 0.990 4 K CB 1.120 33.637 32.500 0.027 0.000 1.003 4 K HN 0.839 nan 8.250 nan 0.000 0.562 5 T N -2.232 112.325 114.554 0.004 0.000 2.906 5 T HA 0.333 4.650 4.350 -0.054 0.000 0.295 5 T C 0.913 175.597 174.700 -0.028 0.000 1.075 5 T CA -0.595 61.500 62.100 -0.007 0.000 1.005 5 T CB 2.589 71.457 68.868 -0.002 0.000 1.136 5 T HN -0.144 nan 8.240 nan 0.000 0.498 6 E N 0.609 120.792 120.200 -0.029 0.000 2.153 6 E HA -0.117 4.201 4.350 -0.054 0.000 0.194 6 E C 1.579 178.139 176.600 -0.066 0.000 0.988 6 E CA 1.593 57.968 56.400 -0.041 0.000 0.811 6 E CB -0.255 29.426 29.700 -0.031 0.000 0.746 6 E HN 0.762 nan 8.360 nan 0.000 0.466 7 E N 0.479 120.639 120.200 -0.066 0.000 2.106 7 E HA -0.145 4.173 4.350 -0.054 0.000 0.192 7 E C 1.922 178.402 176.600 -0.200 0.000 0.984 7 E CA 1.380 57.721 56.400 -0.098 0.000 0.806 7 E CB -0.114 29.552 29.700 -0.057 0.000 0.750 7 E HN 0.422 nan 8.360 nan 0.000 0.458 8 E N 0.110 120.193 120.200 -0.194 0.000 2.051 8 E HA -0.173 4.144 4.350 -0.054 0.000 0.192 8 E C 1.974 178.391 176.600 -0.306 0.000 0.991 8 E CA 0.760 56.950 56.400 -0.349 0.000 0.799 8 E CB -0.145 29.493 29.700 -0.103 0.000 0.748 8 E HN 0.095 nan 8.360 nan 0.000 0.449 9 L N 1.527 122.659 121.223 -0.153 0.000 2.012 9 L HA -0.281 4.027 4.340 -0.054 0.000 0.210 9 L C 2.105 178.903 176.870 -0.120 0.000 1.073 9 L CA 1.904 56.682 54.840 -0.104 0.000 0.748 9 L CB -0.413 41.609 42.059 -0.061 0.000 0.891 9 L HN 0.089 nan 8.230 nan 0.000 0.431 10 Q N -0.780 118.942 119.800 -0.129 0.000 2.084 10 Q HA -0.180 4.128 4.340 -0.054 0.000 0.202 10 Q C 2.265 178.181 176.000 -0.141 0.000 0.978 10 Q CA 1.711 57.447 55.803 -0.112 0.000 0.844 10 Q CB -0.428 28.253 28.738 -0.095 0.000 0.898 10 Q HN 0.708 nan 8.270 nan 0.000 0.426 11 A N 0.756 123.423 122.820 -0.255 0.000 1.902 11 A HA -0.156 4.131 4.320 -0.054 0.000 0.217 11 A C 2.059 179.539 177.584 -0.173 0.000 1.181 11 A CA 1.117 52.980 52.037 -0.291 0.000 0.623 11 A CB -0.623 17.951 19.000 -0.710 0.000 0.818 11 A HN 0.286 nan 8.150 nan 0.000 0.443 12 L N -0.840 120.276 121.223 -0.178 0.000 2.056 12 L HA -0.178 4.130 4.340 -0.054 0.000 0.207 12 L C 2.552 179.421 176.870 -0.001 0.000 1.078 12 L CA 1.604 56.430 54.840 -0.023 0.000 0.749 12 L CB -0.369 41.687 42.059 -0.004 0.000 0.901 12 L HN 0.330 nan 8.230 nan 0.000 0.433 13 K N -0.269 120.117 120.400 -0.024 0.000 2.097 13 K HA -0.231 4.057 4.320 -0.054 0.000 0.206 13 K C 2.034 178.651 176.600 0.029 0.000 1.049 13 K CA 1.418 57.707 56.287 0.003 0.000 0.933 13 K CB -0.041 32.449 32.500 -0.017 0.000 0.717 13 K HN 0.134 nan 8.250 nan 0.000 0.442 14 E N 1.499 121.703 120.200 0.006 0.000 2.031 14 E HA -0.187 4.130 4.350 -0.054 0.000 0.193 14 E C 1.775 178.408 176.600 0.055 0.000 0.994 14 E CA 1.021 57.441 56.400 0.032 0.000 0.800 14 E CB -0.180 29.521 29.700 0.002 0.000 0.752 14 E HN 0.155 nan 8.360 nan 0.000 0.447 15 I N 0.389 120.976 120.570 0.029 0.000 2.394 15 I HA 0.013 4.150 4.170 -0.054 0.000 0.251 15 I C 2.011 178.134 176.117 0.011 0.000 1.136 15 I CA 1.682 62.988 61.300 0.009 0.000 1.425 15 I CB -0.725 37.271 38.000 -0.006 0.000 1.079 15 I HN 0.230 nan 8.210 nan 0.000 0.425 16 G N -0.656 108.165 108.800 0.034 0.000 2.418 16 G HA2 -0.362 3.565 3.960 -0.054 0.000 0.217 16 G HA3 -0.362 3.565 3.960 -0.054 0.000 0.217 16 G C 1.762 176.660 174.900 -0.003 0.000 1.158 16 G CA 1.065 46.183 45.100 0.030 0.000 0.771 16 G HN 0.515 nan 8.290 nan 0.000 0.545 17 Y N 1.221 121.484 120.300 -0.061 0.000 2.128 17 Y HA -0.138 4.386 4.550 -0.043 0.000 0.284 17 Y C 2.586 178.391 175.900 -0.159 0.000 1.154 17 Y CA 1.657 59.697 58.100 -0.101 0.000 1.149 17 Y CB -0.166 38.222 38.460 -0.120 0.000 0.976 17 Y HN 0.185 nan 8.280 nan 0.000 0.505 18 I N -0.848 119.543 120.570 -0.300 0.000 2.179 18 I HA -0.393 3.745 4.170 -0.054 0.000 0.242 18 I C 2.496 178.463 176.117 -0.249 0.000 1.088 18 I CA 1.361 62.418 61.300 -0.405 0.000 1.357 18 I CB -0.669 37.247 38.000 -0.139 0.000 1.051 18 I HN 0.363 nan 8.210 nan 0.000 0.409 19 C N 0.621 119.861 119.300 -0.101 0.000 2.425 19 C HA -0.108 4.320 4.460 -0.054 0.000 0.277 19 C C 3.190 178.112 174.990 -0.112 0.000 1.280 19 C CA 0.814 59.821 59.018 -0.018 0.000 1.744 19 C CB -1.252 26.502 27.740 0.023 0.000 1.989 19 C HN 0.600 nan 8.230 nan 0.000 0.491 20 A N 0.726 123.434 122.820 -0.187 0.000 1.902 20 A HA -0.223 4.064 4.320 -0.054 0.000 0.217 20 A C 2.074 179.499 177.584 -0.266 0.000 1.181 20 A CA 2.305 54.225 52.037 -0.194 0.000 0.623 20 A CB -0.501 18.396 19.000 -0.172 0.000 0.818 20 A HN 0.533 nan 8.150 nan 0.000 0.443 21 K N -0.065 120.057 120.400 -0.463 0.000 2.026 21 K HA -0.071 4.217 4.320 -0.054 0.000 0.208 21 K C 1.691 178.164 176.600 -0.212 0.000 1.048 21 K CA 1.909 57.956 56.287 -0.400 0.000 0.929 21 K CB -0.748 31.362 32.500 -0.649 0.000 0.713 21 K HN 0.181 nan 8.250 nan 0.000 0.439 22 V N 1.187 120.986 119.914 -0.192 0.000 2.295 22 V HA -0.226 3.862 4.120 -0.054 0.000 0.246 22 V C 2.629 178.639 176.094 -0.139 0.000 1.049 22 V CA 2.210 64.413 62.300 -0.162 0.000 1.024 22 V CB -0.587 31.105 31.823 -0.219 0.000 0.648 22 V HN 0.423 nan 8.190 nan 0.000 0.447 23 R N 0.286 120.714 120.500 -0.120 0.000 2.096 23 R HA -0.221 4.087 4.340 -0.054 0.000 0.240 23 R C 2.213 178.442 176.300 -0.118 0.000 1.139 23 R CA 2.226 58.267 56.100 -0.098 0.000 0.952 23 R CB -0.345 29.898 30.300 -0.095 0.000 0.854 23 R HN 0.527 nan 8.270 nan 0.000 0.436 24 N N -0.317 118.304 118.700 -0.131 0.000 2.120 24 N HA -0.104 4.604 4.740 -0.054 0.000 0.188 24 N C 1.665 177.099 175.510 -0.128 0.000 1.024 24 N CA 1.943 54.912 53.050 -0.135 0.000 0.852 24 N CB -0.592 37.825 38.487 -0.116 0.000 1.003 24 N HN 0.264 nan 8.380 nan 0.000 0.424 25 T N 1.392 115.882 114.554 -0.107 0.000 2.777 25 T HA -0.008 4.310 4.350 -0.054 0.000 0.266 25 T C 2.079 176.727 174.700 -0.087 0.000 1.040 25 T CA 0.945 62.993 62.100 -0.085 0.000 1.141 25 T CB -0.085 68.743 68.868 -0.067 0.000 0.868 25 T HN 0.190 nan 8.240 nan 0.000 0.444 26 M N 0.894 120.440 119.600 -0.090 0.000 2.086 26 M HA -0.145 4.302 4.480 -0.054 0.000 0.261 26 M C 2.648 178.909 176.300 -0.065 0.000 1.067 26 M CA 1.593 56.856 55.300 -0.060 0.000 1.116 26 M CB -0.450 32.123 32.600 -0.044 0.000 1.348 26 M HN 0.248 nan 8.290 nan 0.000 0.407 27 Q N 0.517 120.227 119.800 -0.150 0.000 2.061 27 Q HA -0.199 4.108 4.340 -0.054 0.000 0.204 27 Q C 2.016 177.821 176.000 -0.325 0.000 0.984 27 Q CA 2.020 57.590 55.803 -0.388 0.000 0.846 27 Q CB -0.152 28.228 28.738 -0.598 0.000 0.902 27 Q HN 0.534 nan 8.270 nan 0.000 0.421 28 A N 0.422 123.113 122.820 -0.214 0.000 1.972 28 A HA -0.068 4.219 4.320 -0.054 0.000 0.219 28 A C 2.112 179.644 177.584 -0.088 0.000 1.169 28 A CA 1.576 53.525 52.037 -0.148 0.000 0.635 28 A CB -0.690 18.244 19.000 -0.109 0.000 0.810 28 A HN 0.547 nan 8.150 nan 0.000 0.446 29 A N -1.112 121.669 122.820 -0.064 0.000 2.208 29 A HA 0.258 4.546 4.320 -0.054 0.000 0.209 29 A C 0.997 178.585 177.584 0.007 0.000 1.161 29 A CA 0.717 52.738 52.037 -0.027 0.000 0.782 29 A CB -0.488 18.497 19.000 -0.024 0.000 0.816 29 A HN 0.271 nan 8.150 nan 0.000 0.477 30 T N 2.380 116.954 114.554 0.032 0.000 2.727 30 T HA 0.430 4.747 4.350 -0.054 0.000 0.295 30 T C -0.180 174.583 174.700 0.106 0.000 0.915 30 T CA -0.081 62.091 62.100 0.120 0.000 1.066 30 T CB -0.013 69.049 68.868 0.324 0.000 0.891 30 T HN 0.647 nan 8.240 nan 0.000 0.516 31 K N 2.456 122.898 120.400 0.069 0.000 2.536 31 K HA 0.647 4.934 4.320 -0.054 0.000 0.269 31 K C -3.499 173.122 176.600 0.036 0.000 0.965 31 K CA -2.668 53.648 56.287 0.048 0.000 0.860 31 K CB 1.221 33.736 32.500 0.025 0.000 1.423 31 K HN 0.039 nan 8.250 nan 0.000 0.438 32 P HA 0.004 nan 4.420 nan 0.000 0.264 32 P C 0.553 177.861 177.300 0.014 0.000 1.183 32 P CA 1.483 64.593 63.100 0.017 0.000 0.763 32 P CB 0.555 32.263 31.700 0.012 0.000 0.807 33 G N 2.548 111.355 108.800 0.012 0.000 2.213 33 G HA2 -0.251 3.676 3.960 -0.054 0.000 0.236 33 G HA3 -0.251 3.676 3.960 -0.054 0.000 0.236 33 G C 0.162 175.068 174.900 0.009 0.000 0.991 33 G CA -0.247 44.858 45.100 0.009 0.000 0.629 33 G HN 0.587 nan 8.290 nan 0.000 0.517 34 I N 2.719 123.297 120.570 0.013 0.000 2.532 34 I HA 0.546 4.684 4.170 -0.054 0.000 0.292 34 I C 1.282 177.407 176.117 0.013 0.000 1.014 34 I CA 0.204 61.512 61.300 0.013 0.000 1.340 34 I CB 1.207 39.217 38.000 0.017 0.000 1.422 34 I HN 0.340 nan 8.210 nan 0.000 0.528 35 T N 1.219 115.779 114.554 0.010 0.000 2.918 35 T HA 0.168 4.485 4.350 -0.054 0.000 0.283 35 T C 1.240 175.948 174.700 0.013 0.000 1.001 35 T CA -0.008 62.098 62.100 0.010 0.000 1.041 35 T CB 1.410 70.281 68.868 0.006 0.000 1.028 35 T HN 0.773 nan 8.240 nan 0.000 0.511 36 T N -0.999 113.564 114.554 0.014 0.000 2.867 36 T HA -0.107 4.211 4.350 -0.054 0.000 0.268 36 T C 1.785 176.494 174.700 0.013 0.000 1.057 36 T CA 1.021 63.133 62.100 0.019 0.000 1.136 36 T CB -0.403 68.480 68.868 0.024 0.000 0.874 36 T HN 0.624 nan 8.240 nan 0.000 0.466 37 K N 1.559 121.962 120.400 0.006 0.000 2.057 37 K HA -0.047 4.240 4.320 -0.054 0.000 0.207 37 K C 2.277 178.875 176.600 -0.004 0.000 1.049 37 K CA 1.513 57.800 56.287 -0.001 0.000 0.931 37 K CB -0.385 32.111 32.500 -0.006 0.000 0.714 37 K HN 0.570 nan 8.250 nan 0.000 0.440 38 E N 0.066 120.264 120.200 -0.002 0.000 2.110 38 E HA -0.165 4.152 4.350 -0.054 0.000 0.193 38 E C 1.975 178.569 176.600 -0.010 0.000 0.988 38 E CA 1.345 57.741 56.400 -0.006 0.000 0.804 38 E CB -0.138 29.560 29.700 -0.003 0.000 0.745 38 E HN 0.260 nan 8.360 nan 0.000 0.458 39 L N 0.718 121.940 121.223 -0.002 0.000 2.046 39 L HA -0.208 4.100 4.340 -0.054 0.000 0.208 39 L C 2.274 179.129 176.870 -0.025 0.000 1.077 39 L CA 1.254 56.090 54.840 -0.006 0.000 0.747 39 L CB -0.295 41.775 42.059 0.018 0.000 0.896 39 L HN 0.110 nan 8.230 nan 0.000 0.432 40 D N 0.144 120.535 120.400 -0.015 0.000 2.178 40 D HA -0.185 4.422 4.640 -0.054 0.000 0.201 40 D C 1.835 178.108 176.300 -0.045 0.000 0.980 40 D CA 1.268 55.255 54.000 -0.022 0.000 0.842 40 D CB -0.021 40.783 40.800 0.006 0.000 0.948 40 D HN 0.307 nan 8.370 nan 0.000 0.472 41 N N -0.642 118.037 118.700 -0.034 0.000 2.289 41 N HA -0.097 4.611 4.740 -0.054 0.000 0.184 41 N C 1.749 177.221 175.510 -0.063 0.000 1.016 41 N CA 0.440 53.468 53.050 -0.038 0.000 0.872 41 N CB 0.072 38.545 38.487 -0.025 0.000 0.973 41 N HN 0.270 nan 8.380 nan 0.000 0.433 42 I N 1.239 121.764 120.570 -0.075 0.000 2.179 42 I HA -0.269 3.869 4.170 -0.054 0.000 0.242 42 I C 2.545 178.559 176.117 -0.173 0.000 1.088 42 I CA 0.899 62.140 61.300 -0.098 0.000 1.357 42 I CB -0.371 37.577 38.000 -0.085 0.000 1.051 42 I HN 0.156 nan 8.210 nan 0.000 0.409 43 A N 0.723 123.392 122.820 -0.252 0.000 1.902 43 A HA -0.277 4.010 4.320 -0.054 0.000 0.217 43 A C 2.396 179.689 177.584 -0.486 0.000 1.181 43 A CA 2.019 53.729 52.037 -0.546 0.000 0.623 43 A CB -0.601 18.054 19.000 -0.576 0.000 0.818 43 A HN 0.376 nan 8.150 nan 0.000 0.443 44 K N -0.574 119.718 120.400 -0.179 0.000 2.020 44 K HA -0.231 4.057 4.320 -0.054 0.000 0.212 44 K C 1.853 178.448 176.600 -0.009 0.000 1.050 44 K CA 1.802 58.078 56.287 -0.018 0.000 0.929 44 K CB -0.155 32.349 32.500 0.007 0.000 0.714 44 K HN 0.383 nan 8.250 nan 0.000 0.443 45 E N 0.800 120.969 120.200 -0.052 0.000 2.072 45 E HA -0.148 4.169 4.350 -0.054 0.000 0.191 45 E C 2.173 178.750 176.600 -0.038 0.000 0.985 45 E CA 0.966 57.344 56.400 -0.037 0.000 0.801 45 E CB -0.203 29.468 29.700 -0.049 0.000 0.750 45 E HN 0.388 nan 8.360 nan 0.000 0.452 46 L N -0.353 120.830 121.223 -0.066 0.000 2.072 46 L HA -0.068 4.240 4.340 -0.054 0.000 0.205 46 L C 2.514 179.502 176.870 0.197 0.000 1.079 46 L CA 0.874 55.721 54.840 0.011 0.000 0.752 46 L CB -0.471 41.610 42.059 0.036 0.000 0.906 46 L HN 0.077 nan 8.230 nan 0.000 0.436 47 F N 0.277 120.284 119.950 0.096 0.000 2.126 47 F HA -0.279 4.157 4.527 -0.151 0.000 0.299 47 F C 2.724 178.561 175.800 0.063 0.000 1.096 47 F CA 1.129 59.184 58.000 0.091 0.000 1.255 47 F CB -0.142 38.882 39.000 0.041 0.000 0.997 47 F HN 0.186 nan 8.300 nan 0.000 0.479 48 E N 0.792 121.115 120.200 0.205 0.000 2.051 48 E HA -0.284 4.034 4.350 -0.054 0.000 0.192 48 E C 2.086 178.707 176.600 0.036 0.000 0.991 48 E CA 1.364 57.821 56.400 0.095 0.000 0.799 48 E CB -0.168 29.564 29.700 0.052 0.000 0.748 48 E HN 0.479 nan 8.360 nan 0.000 0.449 49 E N -0.741 119.437 120.200 -0.038 0.000 2.118 49 E HA -0.206 4.112 4.350 -0.054 0.000 0.195 49 E C 1.150 177.632 176.600 -0.197 0.000 0.992 49 E CA 1.196 57.482 56.400 -0.190 0.000 0.804 49 E CB -0.046 29.418 29.700 -0.392 0.000 0.741 49 E HN 0.378 nan 8.360 nan 0.000 0.458 50 Y N -0.848 119.504 120.300 0.086 0.000 2.457 50 Y HA 0.297 4.813 4.550 -0.058 0.000 0.263 50 Y C 1.283 177.224 175.900 0.067 0.000 1.164 50 Y CA 0.414 58.569 58.100 0.091 0.000 1.274 50 Y CB 0.995 39.533 38.460 0.130 0.000 1.097 50 Y HN 0.193 nan 8.280 nan 0.000 0.523 51 G N 0.341 109.240 108.800 0.165 0.000 2.176 51 G HA2 -0.117 3.811 3.960 -0.054 0.000 0.252 51 G HA3 -0.117 3.811 3.960 -0.054 0.000 0.252 51 G C 0.177 175.109 174.900 0.053 0.000 1.024 51 G CA 0.141 45.295 45.100 0.091 0.000 0.755 51 G HN 0.641 nan 8.290 nan 0.000 0.507 52 A N -0.633 122.223 122.820 0.060 0.000 2.313 52 A HA 0.929 5.216 4.320 -0.054 0.000 0.323 52 A C -0.187 177.271 177.584 -0.210 0.000 1.133 52 A CA -0.768 51.206 52.037 -0.104 0.000 0.847 52 A CB 1.259 20.182 19.000 -0.129 0.000 1.308 52 A HN 0.612 nan 8.150 nan 0.000 0.475 53 I N 0.412 120.746 120.570 -0.394 0.000 2.608 53 I HA 0.307 4.444 4.170 -0.054 0.000 0.295 53 I C 0.690 176.447 176.117 -0.600 0.000 1.049 53 I CA -0.349 60.730 61.300 -0.369 0.000 1.063 53 I CB 1.594 39.459 38.000 -0.224 0.000 1.248 53 I HN 0.668 nan 8.210 nan 0.000 0.424 54 S N 3.666 119.089 115.700 -0.462 0.000 2.544 54 S HA 0.187 4.625 4.470 -0.054 0.000 0.290 54 S C 1.288 175.800 174.600 -0.148 0.000 1.276 54 S CA 0.317 58.336 58.200 -0.303 0.000 1.075 54 S CB 0.606 63.838 63.200 0.053 0.000 0.849 54 S HN 0.742 nan 8.310 nan 0.000 0.494 55 A N 7.470 130.210 122.820 -0.132 0.000 1.898 55 A HA 0.139 4.426 4.320 -0.054 0.000 0.216 55 A C -0.501 177.128 177.584 0.075 0.000 1.181 55 A CA 0.944 53.001 52.037 0.032 0.000 0.620 55 A CB -1.620 17.454 19.000 0.124 0.000 0.819 55 A HN 0.710 nan 8.150 nan 0.000 0.442 56 P HA -0.144 nan 4.420 nan 0.000 0.215 56 P C 1.381 178.720 177.300 0.066 0.000 1.157 56 P CA 1.001 64.061 63.100 -0.065 0.000 0.868 56 P CB -0.107 31.421 31.700 -0.287 0.000 0.788 57 I N -1.787 118.840 120.570 0.095 0.000 2.179 57 I HA -0.266 3.871 4.170 -0.054 0.000 0.242 57 I C 2.700 178.880 176.117 0.106 0.000 1.088 57 I CA 1.433 62.791 61.300 0.097 0.000 1.357 57 I CB -0.819 37.233 38.000 0.086 0.000 1.051 57 I HN 0.109 nan 8.210 nan 0.000 0.409 58 H N 1.153 120.239 119.070 0.026 0.000 2.299 58 H HA -0.165 4.354 4.556 -0.062 0.000 0.302 58 H C 1.546 176.917 175.328 0.071 0.000 1.078 58 H CA 2.244 58.312 56.048 0.034 0.000 1.323 58 H CB 0.062 29.824 29.762 0.001 0.000 1.381 58 H HN 0.264 nan 8.280 nan 0.000 0.498 59 D N -0.210 120.355 120.400 0.274 0.000 2.162 59 D HA -0.063 4.545 4.640 -0.054 0.000 0.203 59 D C 1.597 177.980 176.300 0.139 0.000 0.967 59 D CA 0.942 55.080 54.000 0.229 0.000 0.840 59 D CB 0.199 41.159 40.800 0.267 0.000 0.972 59 D HN 0.395 nan 8.370 nan 0.000 0.482 60 E N -0.340 119.951 120.200 0.152 0.000 2.562 60 E HA 0.074 4.391 4.350 -0.054 0.000 0.214 60 E C 0.010 176.772 176.600 0.271 0.000 0.979 60 E CA -0.119 56.417 56.400 0.227 0.000 1.002 60 E CB 0.193 30.052 29.700 0.266 0.000 1.048 60 E HN 0.008 nan 8.360 nan 0.000 0.488 61 N N 0.811 119.606 118.700 0.159 0.000 2.721 61 N HA -0.242 4.466 4.740 -0.054 0.000 0.249 61 N C -0.864 174.717 175.510 0.119 0.000 1.072 61 N CA 0.135 53.266 53.050 0.135 0.000 0.710 61 N CB -1.889 36.682 38.487 0.140 0.000 0.993 61 N HN 0.166 nan 8.380 nan 0.000 0.547 62 F N 1.356 121.176 119.950 -0.217 0.000 2.484 62 F HA 0.329 4.897 4.527 0.068 0.000 0.360 62 F C -1.415 174.148 175.800 -0.396 0.000 1.101 62 F CA -1.825 55.766 58.000 -0.683 0.000 1.251 62 F CB 0.773 39.309 39.000 -0.773 0.000 1.132 62 F HN 0.086 nan 8.300 nan 0.000 0.570 63 P HA 0.286 nan 4.420 nan 0.000 0.225 63 P C -0.655 176.322 177.300 -0.537 0.000 1.813 63 P CA 0.118 62.888 63.100 -0.549 0.000 1.013 63 P CB 0.007 31.432 31.700 -0.458 0.000 1.961 64 G N 1.467 110.144 108.800 -0.205 0.000 2.429 64 G HA2 0.041 3.969 3.960 -0.054 0.000 0.300 64 G HA3 0.041 3.969 3.960 -0.054 0.000 0.300 64 G C 0.263 175.286 174.900 0.206 0.000 1.598 64 G CA -0.423 44.699 45.100 0.038 0.000 0.863 64 G HN -0.023 nan 8.290 nan 0.000 0.614 65 Q N -0.643 119.248 119.800 0.153 0.000 2.084 65 Q HA -0.015 4.293 4.340 -0.054 0.000 0.202 65 Q C 1.640 177.773 176.000 0.221 0.000 0.978 65 Q CA 1.992 57.922 55.803 0.212 0.000 0.844 65 Q CB -0.142 28.706 28.738 0.184 0.000 0.898 65 Q HN 0.913 nan 8.270 nan 0.000 0.426 66 T N -3.342 111.299 114.554 0.145 0.000 2.864 66 T HA 0.514 4.831 4.350 -0.054 0.000 0.289 66 T C -0.499 174.216 174.700 0.026 0.000 1.082 66 T CA -0.999 61.138 62.100 0.061 0.000 1.009 66 T CB 1.833 70.725 68.868 0.041 0.000 1.234 66 T HN 0.084 nan 8.240 nan 0.000 0.526 67 C N 1.593 120.836 119.300 -0.095 0.000 2.303 67 C HA 0.726 5.154 4.460 -0.054 0.000 0.326 67 C C -0.075 174.934 174.990 0.033 0.000 1.285 67 C CA -0.773 58.193 59.018 -0.087 0.000 1.675 67 C CB -1.245 26.344 27.740 -0.252 0.000 2.289 67 C HN 0.745 nan 8.230 nan 0.000 0.512 68 I N 3.070 123.689 120.570 0.082 0.000 2.439 68 I HA 0.324 4.462 4.170 -0.054 0.000 0.285 68 I C -0.274 175.886 176.117 0.071 0.000 1.021 68 I CA 0.265 61.605 61.300 0.066 0.000 1.091 68 I CB 1.426 39.461 38.000 0.057 0.000 1.242 68 I HN 0.564 nan 8.210 nan 0.000 0.439 69 S N 5.245 120.980 115.700 0.059 0.000 2.519 69 S HA 0.665 5.103 4.470 -0.054 0.000 0.309 69 S C -0.433 174.182 174.600 0.026 0.000 1.100 69 S CA -0.652 57.590 58.200 0.069 0.000 1.059 69 S CB 2.213 65.479 63.200 0.110 0.000 1.008 69 S HN 0.276 nan 8.310 nan 0.000 0.478 70 V N 4.205 124.135 119.914 0.027 0.000 2.540 70 V HA 0.495 4.583 4.120 -0.054 0.000 0.302 70 V C 0.498 176.608 176.094 0.027 0.000 1.035 70 V CA -0.725 61.574 62.300 -0.003 0.000 0.873 70 V CB 1.372 33.189 31.823 -0.010 0.000 0.992 70 V HN 0.975 nan 8.190 nan 0.000 0.428 71 N N 3.250 121.965 118.700 0.025 0.000 2.255 71 N HA -0.287 4.421 4.740 -0.054 0.000 0.167 71 N C 1.735 177.312 175.510 0.111 0.000 0.511 71 N CA 2.082 55.181 53.050 0.080 0.000 1.462 71 N CB -0.766 37.763 38.487 0.069 0.000 1.370 71 N HN 0.964 nan 8.380 nan 0.000 0.407 72 E N 3.063 123.315 120.200 0.087 0.000 2.204 72 E HA -0.124 4.194 4.350 -0.054 0.000 0.195 72 E C -0.193 176.448 176.600 0.069 0.000 0.990 72 E CA 1.241 57.681 56.400 0.066 0.000 0.821 72 E CB -0.468 29.261 29.700 0.048 0.000 0.750 72 E HN 0.722 nan 8.360 nan 0.000 0.477 73 E N 0.657 120.904 120.200 0.078 0.000 2.289 73 E HA 0.201 4.519 4.350 -0.054 0.000 0.278 73 E C 0.547 177.214 176.600 0.111 0.000 1.032 73 E CA -0.284 56.174 56.400 0.096 0.000 0.854 73 E CB 2.169 31.926 29.700 0.095 0.000 1.046 73 E HN -0.079 nan 8.360 nan 0.000 0.409 74 V N 1.744 121.739 119.914 0.135 0.000 2.922 74 V HA 0.241 4.329 4.120 -0.054 0.000 0.242 74 V C 0.367 176.602 176.094 0.235 0.000 1.094 74 V CA 1.028 63.431 62.300 0.172 0.000 1.106 74 V CB 0.320 32.214 31.823 0.119 0.000 0.799 74 V HN 0.745 nan 8.190 nan 0.000 0.474 75 A N -2.119 120.820 122.820 0.198 0.000 2.612 75 A HA 0.642 4.930 4.320 -0.054 0.000 0.293 75 A C 0.089 177.756 177.584 0.139 0.000 1.075 75 A CA -0.118 52.052 52.037 0.222 0.000 0.680 75 A CB 0.506 19.635 19.000 0.216 0.000 1.279 75 A HN 0.502 nan 8.150 nan 0.000 0.411 76 H N -1.001 118.040 119.070 -0.048 0.000 2.958 76 H HA -0.191 4.356 4.556 -0.015 0.000 0.274 76 H C 0.960 176.346 175.328 0.097 0.000 1.184 76 H CA 0.267 56.246 56.048 -0.113 0.000 1.143 76 H CB -1.173 28.413 29.762 -0.294 0.000 1.297 76 H HN 1.260 nan 8.280 nan 0.000 0.356 77 G N 0.920 109.845 108.800 0.208 0.000 2.441 77 G HA2 0.394 4.321 3.960 -0.054 0.000 0.243 77 G HA3 0.394 4.321 3.960 -0.054 0.000 0.243 77 G C 0.353 175.416 174.900 0.272 0.000 1.281 77 G CA -0.414 44.807 45.100 0.202 0.000 0.854 77 G HN 0.306 nan 8.290 nan 0.000 0.560 78 I N 3.437 124.108 120.570 0.169 0.000 2.312 78 I HA 0.166 4.303 4.170 -0.054 0.000 0.291 78 I C -1.908 174.219 176.117 0.017 0.000 1.031 78 I CA -1.807 59.503 61.300 0.017 0.000 1.293 78 I CB 1.734 39.645 38.000 -0.148 0.000 1.403 78 I HN 0.238 nan 8.210 nan 0.000 0.484 79 P HA 0.066 nan 4.420 nan 0.000 0.265 79 P C -0.424 176.868 177.300 -0.014 0.000 1.193 79 P CA 0.174 63.285 63.100 0.018 0.000 0.765 79 P CB 0.739 32.456 31.700 0.028 0.000 0.823 80 S N 1.361 117.059 115.700 -0.003 0.000 2.724 80 S HA 0.329 4.767 4.470 -0.054 0.000 0.278 80 S C 0.410 175.010 174.600 -0.000 0.000 1.190 80 S CA -0.850 57.346 58.200 -0.007 0.000 0.860 80 S CB 0.919 64.117 63.200 -0.003 0.000 1.206 80 S HN 0.215 nan 8.310 nan 0.000 0.507 81 K N 0.250 120.650 120.400 -0.000 0.000 2.555 81 K HA 0.055 4.343 4.320 -0.054 0.000 0.193 81 K C 0.853 177.456 176.600 0.006 0.000 1.032 81 K CA 0.049 56.337 56.287 0.002 0.000 1.004 81 K CB -0.209 32.292 32.500 0.002 0.000 0.804 81 K HN 0.411 nan 8.250 nan 0.000 0.496 82 R N 1.838 122.344 120.500 0.009 0.000 2.538 82 R HA -0.011 4.297 4.340 -0.054 0.000 0.282 82 R C -0.598 175.708 176.300 0.010 0.000 1.009 82 R CA 0.045 56.152 56.100 0.012 0.000 1.063 82 R CB 0.453 30.763 30.300 0.016 0.000 0.945 82 R HN -0.151 nan 8.270 nan 0.000 0.414 83 V N 6.923 126.842 119.914 0.009 0.000 2.481 83 V HA 0.225 4.312 4.120 -0.054 0.000 0.286 83 V C 0.282 176.381 176.094 0.008 0.000 1.042 83 V CA -0.829 61.477 62.300 0.009 0.000 0.928 83 V CB 1.390 33.218 31.823 0.008 0.000 0.986 83 V HN 0.646 nan 8.190 nan 0.000 0.462 84 I N 6.929 127.505 120.570 0.010 0.000 2.634 84 I HA 0.336 4.474 4.170 -0.054 0.000 0.284 84 I C 0.661 176.781 176.117 0.006 0.000 1.124 84 I CA 0.456 61.760 61.300 0.007 0.000 1.417 84 I CB 0.464 38.475 38.000 0.018 0.000 1.396 84 I HN 0.615 nan 8.210 nan 0.000 0.571 85 R N 2.644 123.143 120.500 -0.001 0.000 2.854 85 R HA 0.306 4.614 4.340 -0.054 0.000 0.271 85 R C -0.590 175.707 176.300 -0.006 0.000 0.994 85 R CA -1.109 54.990 56.100 -0.001 0.000 0.945 85 R CB 1.708 32.007 30.300 -0.001 0.000 1.194 85 R HN 0.450 nan 8.270 nan 0.000 0.476 86 E N 0.119 120.318 120.200 -0.003 0.000 2.529 86 E HA 0.043 4.360 4.350 -0.054 0.000 0.259 86 E C 0.766 177.354 176.600 -0.021 0.000 0.966 86 E CA 1.888 58.284 56.400 -0.006 0.000 0.937 86 E CB 0.173 29.872 29.700 -0.003 0.000 0.923 86 E HN 0.741 nan 8.360 nan 0.000 0.468 87 G N 3.728 112.508 108.800 -0.032 0.000 2.176 87 G HA2 -0.253 3.675 3.960 -0.054 0.000 0.253 87 G HA3 -0.253 3.675 3.960 -0.054 0.000 0.253 87 G C -0.229 174.613 174.900 -0.096 0.000 0.979 87 G CA 0.029 45.091 45.100 -0.064 0.000 0.641 87 G HN 0.633 nan 8.290 nan 0.000 0.530 88 D N 0.015 120.367 120.400 -0.079 0.000 2.443 88 D HA 0.381 4.988 4.640 -0.054 0.000 0.239 88 D C 0.451 176.649 176.300 -0.170 0.000 1.136 88 D CA -0.028 53.910 54.000 -0.104 0.000 0.879 88 D CB 1.277 42.028 40.800 -0.081 0.000 1.195 88 D HN 0.260 nan 8.370 nan 0.000 0.443 89 L N 3.521 124.633 121.223 -0.184 0.000 2.262 89 L HA 0.315 4.623 4.340 -0.054 0.000 0.288 89 L C -1.131 175.594 176.870 -0.243 0.000 1.035 89 L CA -0.457 54.248 54.840 -0.225 0.000 0.820 89 L CB 1.057 43.006 42.059 -0.182 0.000 1.204 89 L HN 0.065 nan 8.230 nan 0.000 0.424 90 V N 5.558 125.195 119.914 -0.460 0.000 2.495 90 V HA 0.478 4.565 4.120 -0.054 0.000 0.298 90 V C -0.132 175.684 176.094 -0.464 0.000 1.031 90 V CA -0.804 61.207 62.300 -0.482 0.000 0.871 90 V CB 1.712 33.120 31.823 -0.691 0.000 0.988 90 V HN 0.810 nan 8.190 nan 0.000 0.432 91 N N 4.548 123.143 118.700 -0.175 0.000 2.408 91 N HA 0.543 5.250 4.740 -0.054 0.000 0.280 91 N C -1.392 174.130 175.510 0.019 0.000 1.002 91 N CA -0.431 52.593 53.050 -0.044 0.000 0.907 91 N CB 1.537 40.052 38.487 0.047 0.000 1.161 91 N HN 0.614 nan 8.380 nan 0.000 0.488 92 I N 2.161 122.781 120.570 0.083 0.000 2.389 92 I HA 0.201 4.338 4.170 -0.054 0.000 0.288 92 I C -0.605 175.543 176.117 0.051 0.000 0.999 92 I CA -0.707 60.647 61.300 0.090 0.000 1.129 92 I CB 1.733 39.821 38.000 0.146 0.000 1.288 92 I HN 0.349 nan 8.210 nan 0.000 0.444 93 D N 6.826 127.247 120.400 0.035 0.000 2.471 93 D HA 0.359 4.967 4.640 -0.054 0.000 0.245 93 D C -1.190 175.117 176.300 0.013 0.000 1.116 93 D CA -0.255 53.758 54.000 0.022 0.000 0.853 93 D CB 2.070 42.903 40.800 0.055 0.000 1.123 93 D HN 0.097 nan 8.370 nan 0.000 0.540 94 V N 3.304 123.233 119.914 0.024 0.000 2.384 94 V HA 0.539 4.627 4.120 -0.054 0.000 0.287 94 V C 0.048 176.192 176.094 0.083 0.000 1.020 94 V CA -0.593 61.753 62.300 0.077 0.000 0.850 94 V CB 1.292 33.155 31.823 0.067 0.000 0.987 94 V HN 0.643 nan 8.190 nan 0.000 0.436 95 S N 3.375 119.133 115.700 0.097 0.000 2.541 95 S HA 0.989 5.426 4.470 -0.054 0.000 0.280 95 S C -0.644 173.935 174.600 -0.036 0.000 1.112 95 S CA -0.233 57.999 58.200 0.053 0.000 0.925 95 S CB 2.407 65.638 63.200 0.051 0.000 1.067 95 S HN 1.541 nan 8.310 nan 0.000 0.479 96 A N 1.550 124.298 122.820 -0.121 0.000 2.586 96 A HA 0.823 5.110 4.320 -0.054 0.000 0.290 96 A C -1.513 175.791 177.584 -0.465 0.000 1.086 96 A CA -1.009 50.788 52.037 -0.399 0.000 0.665 96 A CB 0.921 19.515 19.000 -0.676 0.000 1.279 96 A HN 1.811 nan 8.150 nan 0.000 0.423 97 L N -1.503 119.323 121.223 -0.662 0.000 2.354 97 L HA 0.992 5.300 4.340 -0.054 0.000 0.264 97 L C -0.696 175.907 176.870 -0.445 0.000 1.008 97 L CA -0.785 53.584 54.840 -0.786 0.000 0.819 97 L CB 2.178 43.384 42.059 -1.422 0.000 1.339 97 L HN 0.795 nan 8.230 nan 0.000 0.420 98 K N 1.905 122.139 120.400 -0.276 0.000 2.550 98 K HA 0.361 4.649 4.320 -0.054 0.000 0.252 98 K C -0.761 175.822 176.600 -0.028 0.000 0.943 98 K CA -0.551 55.658 56.287 -0.130 0.000 0.806 98 K CB 1.230 33.694 32.500 -0.060 0.000 1.289 98 K HN 0.850 nan 8.250 nan 0.000 0.435 99 N N 2.527 121.218 118.700 -0.016 0.000 2.725 99 N HA -0.217 4.490 4.740 -0.054 0.000 0.249 99 N C 0.504 176.069 175.510 0.090 0.000 1.103 99 N CA 1.756 54.844 53.050 0.063 0.000 0.707 99 N CB -1.201 37.354 38.487 0.114 0.000 1.043 99 N HN 1.123 nan 8.380 nan 0.000 0.553 100 G N -2.436 106.316 108.800 -0.080 0.000 2.199 100 G HA2 -0.352 3.576 3.960 -0.054 0.000 0.254 100 G HA3 -0.352 3.576 3.960 -0.054 0.000 0.254 100 G C -0.220 174.464 174.900 -0.361 0.000 0.982 100 G CA 0.579 45.546 45.100 -0.222 0.000 0.632 100 G HN 0.462 nan 8.290 nan 0.000 0.529 101 Y N -0.646 119.627 120.300 -0.044 0.000 2.468 101 Y HA 0.738 5.254 4.550 -0.058 0.000 0.342 101 Y C 0.254 176.130 175.900 -0.040 0.000 1.021 101 Y CA -1.117 57.016 58.100 0.055 0.000 1.079 101 Y CB 1.348 39.825 38.460 0.028 0.000 1.226 101 Y HN 0.139 nan 8.280 nan 0.000 0.460 102 Y N 0.594 120.939 120.300 0.076 0.000 2.509 102 Y HA 0.801 5.304 4.550 -0.079 0.000 0.341 102 Y C -0.076 175.840 175.900 0.025 0.000 1.038 102 Y CA -1.082 57.021 58.100 0.004 0.000 1.089 102 Y CB 2.052 40.496 38.460 -0.027 0.000 1.241 102 Y HN 0.651 nan 8.280 nan 0.000 0.468 103 A N 1.323 124.234 122.820 0.152 0.000 2.527 103 A HA 0.694 4.982 4.320 -0.054 0.000 0.293 103 A C -2.022 175.619 177.584 0.094 0.000 1.117 103 A CA -0.561 51.539 52.037 0.105 0.000 0.723 103 A CB 1.927 20.962 19.000 0.058 0.000 1.313 103 A HN 0.612 nan 8.150 nan 0.000 0.411 104 D N -0.224 120.218 120.400 0.070 0.000 2.891 104 D HA 0.633 5.241 4.640 -0.054 0.000 0.224 104 D C -1.124 175.186 176.300 0.015 0.000 1.321 104 D CA 0.324 54.361 54.000 0.061 0.000 0.929 104 D CB 1.952 42.816 40.800 0.107 0.000 1.551 104 D HN 0.616 nan 8.370 nan 0.000 0.574 105 T N 1.279 115.823 114.554 -0.018 0.000 2.853 105 T HA 0.838 5.155 4.350 -0.054 0.000 0.311 105 T C -0.998 173.631 174.700 -0.118 0.000 1.307 105 T CA -0.278 61.749 62.100 -0.121 0.000 1.019 105 T CB 1.360 70.148 68.868 -0.133 0.000 1.264 105 T HN 0.497 nan 8.240 nan 0.000 0.497 106 G N 1.414 110.092 108.800 -0.204 0.000 2.673 106 G HA2 0.696 4.623 3.960 -0.054 0.000 0.292 106 G HA3 0.696 4.623 3.960 -0.054 0.000 0.292 106 G C -2.070 172.725 174.900 -0.175 0.000 1.450 106 G CA -0.508 44.514 45.100 -0.129 0.000 0.837 106 G HN 0.927 nan 8.290 nan 0.000 0.505 107 I N 0.044 120.575 120.570 -0.064 0.000 2.722 107 I HA 0.612 4.750 4.170 -0.054 0.000 0.292 107 I C -0.736 175.446 176.117 0.109 0.000 1.267 107 I CA -0.495 60.799 61.300 -0.010 0.000 1.036 107 I CB 2.220 40.221 38.000 0.001 0.000 1.281 107 I HN 0.476 nan 8.210 nan 0.000 0.423 108 S N 6.545 122.287 115.700 0.071 0.000 2.509 108 S HA 0.840 5.277 4.470 -0.054 0.000 0.297 108 S C -0.996 173.682 174.600 0.131 0.000 1.118 108 S CA -0.421 57.792 58.200 0.022 0.000 1.074 108 S CB 1.232 64.415 63.200 -0.030 0.000 1.038 108 S HN 0.463 nan 8.310 nan 0.000 0.498 109 F N -0.746 119.184 119.950 -0.032 0.000 2.713 109 F HA 0.761 5.248 4.527 -0.067 0.000 0.311 109 F C -1.447 174.329 175.800 -0.040 0.000 1.141 109 F CA -1.383 56.595 58.000 -0.037 0.000 0.939 109 F CB 0.496 39.473 39.000 -0.038 0.000 1.325 109 F HN 0.232 nan 8.300 nan 0.000 0.453 110 V N 2.304 122.256 119.914 0.063 0.000 2.427 110 V HA 0.463 4.550 4.120 -0.054 0.000 0.286 110 V C -0.265 175.893 176.094 0.107 0.000 1.034 110 V CA -0.960 61.327 62.300 -0.023 0.000 0.893 110 V CB 1.391 33.192 31.823 -0.036 0.000 0.982 110 V HN 0.709 nan 8.190 nan 0.000 0.452 111 V N 5.856 125.791 119.914 0.034 0.000 2.405 111 V HA 0.572 4.660 4.120 -0.054 0.000 0.264 111 V C 1.224 177.343 176.094 0.041 0.000 1.048 111 V CA 1.125 63.481 62.300 0.092 0.000 0.966 111 V CB -0.160 31.695 31.823 0.054 0.000 1.015 111 V HN 1.298 nan 8.190 nan 0.000 0.477 112 G N 6.100 114.929 108.800 0.049 0.000 2.583 112 G HA2 -0.249 3.678 3.960 -0.054 0.000 0.292 112 G HA3 -0.249 3.678 3.960 -0.054 0.000 0.292 112 G C -0.150 174.753 174.900 0.006 0.000 1.203 112 G CA 0.361 45.473 45.100 0.021 0.000 0.987 112 G HN 0.709 nan 8.290 nan 0.000 0.554 113 E N -0.119 120.076 120.200 -0.007 0.000 2.222 113 E HA 0.572 4.890 4.350 -0.054 0.000 0.267 113 E C -0.304 176.277 176.600 -0.033 0.000 0.884 113 E CA -0.157 56.232 56.400 -0.018 0.000 0.764 113 E CB 1.992 31.686 29.700 -0.012 0.000 1.169 113 E HN 0.530 nan 8.360 nan 0.000 0.413 114 S N 1.121 116.789 115.700 -0.054 0.000 2.654 114 S HA 0.065 4.503 4.470 -0.054 0.000 0.283 114 S C 0.664 175.236 174.600 -0.047 0.000 1.180 114 S CA -0.633 57.524 58.200 -0.072 0.000 1.021 114 S CB 0.820 63.934 63.200 -0.142 0.000 1.018 114 S HN 0.663 nan 8.310 nan 0.000 0.532 115 D N 1.240 121.621 120.400 -0.033 0.000 2.371 115 D HA -0.022 4.586 4.640 -0.054 0.000 0.221 115 D C -0.107 176.189 176.300 -0.006 0.000 0.986 115 D CA 0.437 54.430 54.000 -0.012 0.000 0.899 115 D CB -0.137 40.666 40.800 0.004 0.000 0.902 115 D HN 0.408 nan 8.370 nan 0.000 0.530 116 D N 0.582 120.966 120.400 -0.028 0.000 2.440 116 D HA 0.175 4.783 4.640 -0.054 0.000 0.239 116 D C -1.747 174.529 176.300 -0.041 0.000 1.084 116 D CA -2.187 51.813 54.000 -0.000 0.000 0.843 116 D CB 2.216 43.054 40.800 0.065 0.000 1.097 116 D HN -0.162 nan 8.370 nan 0.000 0.531 117 P HA -0.127 nan 4.420 nan 0.000 0.228 117 P C 1.387 178.685 177.300 -0.004 0.000 1.151 117 P CA 0.358 63.451 63.100 -0.012 0.000 0.770 117 P CB 0.239 31.943 31.700 0.007 0.000 0.786 118 M N 0.341 119.961 119.600 0.034 0.000 2.213 118 M HA -0.113 4.334 4.480 -0.054 0.000 0.263 118 M C 1.807 178.124 176.300 0.028 0.000 1.062 118 M CA 1.752 57.113 55.300 0.101 0.000 1.105 118 M CB -0.690 32.075 32.600 0.274 0.000 1.385 118 M HN -0.232 nan 8.290 nan 0.000 0.417 119 K N -0.706 119.573 120.400 -0.201 0.000 2.026 119 K HA -0.223 4.065 4.320 -0.054 0.000 0.208 119 K C 2.125 178.655 176.600 -0.116 0.000 1.048 119 K CA 1.758 57.862 56.287 -0.304 0.000 0.929 119 K CB -0.331 31.863 32.500 -0.510 0.000 0.713 119 K HN 0.349 nan 8.250 nan 0.000 0.439 120 Q N 1.675 121.428 119.800 -0.079 0.000 2.119 120 Q HA -0.141 4.167 4.340 -0.054 0.000 0.201 120 Q C 1.849 177.850 176.000 0.001 0.000 0.972 120 Q CA 1.633 57.419 55.803 -0.028 0.000 0.847 120 Q CB 0.005 28.732 28.738 -0.018 0.000 0.903 120 Q HN 0.153 nan 8.270 nan 0.000 0.433 121 K N -0.388 120.019 120.400 0.011 0.000 2.032 121 K HA -0.155 4.133 4.320 -0.054 0.000 0.209 121 K C 1.835 178.459 176.600 0.040 0.000 1.048 121 K CA 1.825 58.130 56.287 0.030 0.000 0.927 121 K CB -0.242 32.282 32.500 0.040 0.000 0.712 121 K HN 0.273 nan 8.250 nan 0.000 0.441 122 V N -0.682 119.263 119.914 0.052 0.000 2.407 122 V HA -0.261 3.827 4.120 -0.054 0.000 0.248 122 V C 2.286 178.408 176.094 0.047 0.000 1.055 122 V CA 1.719 64.057 62.300 0.063 0.000 1.049 122 V CB -1.210 30.672 31.823 0.098 0.000 0.662 122 V HN 0.404 nan 8.190 nan 0.000 0.455 123 C N 0.933 120.253 119.300 0.032 0.000 2.432 123 C HA -0.116 4.311 4.460 -0.054 0.000 0.277 123 C C 2.562 177.574 174.990 0.036 0.000 1.249 123 C CA 1.306 60.342 59.018 0.030 0.000 1.725 123 C CB -1.275 26.484 27.740 0.031 0.000 2.028 123 C HN 0.618 nan 8.230 nan 0.000 0.477 124 D N 0.708 121.129 120.400 0.035 0.000 2.123 124 D HA -0.104 4.503 4.640 -0.054 0.000 0.196 124 D C 2.146 178.472 176.300 0.044 0.000 0.992 124 D CA 1.151 55.173 54.000 0.037 0.000 0.833 124 D CB -0.431 40.387 40.800 0.031 0.000 0.954 124 D HN 0.316 nan 8.370 nan 0.000 0.455 125 V N 1.133 121.073 119.914 0.044 0.000 2.591 125 V HA -0.113 3.974 4.120 -0.054 0.000 0.249 125 V C 2.480 178.610 176.094 0.059 0.000 1.053 125 V CA 1.361 63.690 62.300 0.048 0.000 1.068 125 V CB -0.650 31.198 31.823 0.042 0.000 0.689 125 V HN 0.152 nan 8.190 nan 0.000 0.462 126 A N 0.030 122.884 122.820 0.056 0.000 1.908 126 A HA -0.240 4.048 4.320 -0.054 0.000 0.218 126 A C 2.415 180.054 177.584 0.092 0.000 1.181 126 A CA 2.604 54.677 52.037 0.060 0.000 0.627 126 A CB -0.993 18.020 19.000 0.021 0.000 0.818 126 A HN 0.472 nan 8.150 nan 0.000 0.445 127 T N 0.005 114.607 114.554 0.080 0.000 2.708 127 T HA -0.158 4.159 4.350 -0.054 0.000 0.266 127 T C 1.967 176.756 174.700 0.148 0.000 1.037 127 T CA 1.793 63.959 62.100 0.111 0.000 1.146 127 T CB -0.310 68.600 68.868 0.071 0.000 0.865 127 T HN 0.436 nan 8.240 nan 0.000 0.435 128 M N 0.701 120.361 119.600 0.099 0.000 2.117 128 M HA -0.074 4.373 4.480 -0.054 0.000 0.262 128 M C 2.798 179.149 176.300 0.085 0.000 1.065 128 M CA 1.519 56.868 55.300 0.083 0.000 1.114 128 M CB -0.485 32.148 32.600 0.056 0.000 1.361 128 M HN 0.311 nan 8.290 nan 0.000 0.408 129 A N 0.060 122.936 122.820 0.093 0.000 1.902 129 A HA -0.203 4.084 4.320 -0.054 0.000 0.217 129 A C 1.990 179.620 177.584 0.078 0.000 1.181 129 A CA 1.384 53.469 52.037 0.081 0.000 0.623 129 A CB -1.007 18.048 19.000 0.091 0.000 0.818 129 A HN 0.516 nan 8.150 nan 0.000 0.443 130 F N 0.974 120.943 119.950 0.032 0.000 2.095 130 F HA -0.189 4.308 4.527 -0.049 0.000 0.298 130 F C 2.211 178.033 175.800 0.037 0.000 1.104 130 F CA 2.326 60.350 58.000 0.040 0.000 1.232 130 F CB -0.269 38.765 39.000 0.056 0.000 0.987 130 F HN 0.361 nan 8.300 nan 0.000 0.475 131 E N -0.026 120.230 120.200 0.092 0.000 2.077 131 E HA -0.232 4.086 4.350 -0.054 0.000 0.193 131 E C 1.829 178.373 176.600 -0.094 0.000 0.989 131 E CA 1.367 57.772 56.400 0.008 0.000 0.800 131 E CB -0.271 29.483 29.700 0.091 0.000 0.746 131 E HN 0.427 nan 8.360 nan 0.000 0.452 132 N N 0.582 119.248 118.700 -0.058 0.000 2.244 132 N HA -0.089 4.618 4.740 -0.054 0.000 0.183 132 N C 1.622 177.072 175.510 -0.099 0.000 1.016 132 N CA 1.164 54.179 53.050 -0.057 0.000 0.866 132 N CB -0.311 38.166 38.487 -0.017 0.000 0.980 132 N HN 0.140 nan 8.380 nan 0.000 0.430 133 A N 1.580 124.309 122.820 -0.151 0.000 1.877 133 A HA -0.083 4.205 4.320 -0.054 0.000 0.216 133 A C 2.148 179.597 177.584 -0.225 0.000 1.186 133 A CA 1.245 53.178 52.037 -0.173 0.000 0.620 133 A CB -0.723 18.160 19.000 -0.196 0.000 0.822 133 A HN 0.433 nan 8.150 nan 0.000 0.443 134 I N -3.338 117.014 120.570 -0.364 0.000 2.928 134 I HA 0.186 4.323 4.170 -0.054 0.000 0.266 134 I C 2.105 178.127 176.117 -0.159 0.000 1.234 134 I CA 0.979 62.101 61.300 -0.297 0.000 1.483 134 I CB -0.232 37.526 38.000 -0.403 0.000 1.097 134 I HN 0.141 nan 8.210 nan 0.000 0.455 135 A N 1.754 124.496 122.820 -0.130 0.000 2.121 135 A HA -0.051 4.237 4.320 -0.054 0.000 0.218 135 A C 2.087 179.632 177.584 -0.064 0.000 1.154 135 A CA 1.059 53.050 52.037 -0.076 0.000 0.679 135 A CB -0.302 18.664 19.000 -0.057 0.000 0.795 135 A HN 0.325 nan 8.150 nan 0.000 0.458 136 K N -0.304 120.052 120.400 -0.073 0.000 2.379 136 K HA 0.173 4.460 4.320 -0.054 0.000 0.194 136 K C 0.061 176.633 176.600 -0.047 0.000 1.031 136 K CA 0.123 56.378 56.287 -0.054 0.000 1.037 136 K CB -0.104 32.365 32.500 -0.051 0.000 0.824 136 K HN 0.271 nan 8.250 nan 0.000 0.516 137 V N 4.455 124.334 119.914 -0.058 0.000 2.405 137 V HA 0.094 4.182 4.120 -0.054 0.000 0.264 137 V C 0.217 176.293 176.094 -0.030 0.000 1.048 137 V CA -0.110 62.163 62.300 -0.045 0.000 0.966 137 V CB -0.033 31.755 31.823 -0.059 0.000 1.015 137 V HN 0.281 nan 8.190 nan 0.000 0.477 138 K N 4.602 124.990 120.400 -0.019 0.000 2.575 138 K HA 0.599 4.887 4.320 -0.054 0.000 0.279 138 K C -3.376 173.219 176.600 -0.007 0.000 0.969 138 K CA -2.226 54.053 56.287 -0.013 0.000 0.868 138 K CB 1.900 34.392 32.500 -0.013 0.000 1.457 138 K HN 0.148 nan 8.250 nan 0.000 0.426 139 P HA 0.006 nan 4.420 nan 0.000 0.265 139 P C 0.617 177.918 177.300 0.001 0.000 1.193 139 P CA 1.617 64.717 63.100 -0.000 0.000 0.765 139 P CB 0.502 32.203 31.700 0.000 0.000 0.823 140 G N 1.417 110.219 108.800 0.003 0.000 2.199 140 G HA2 -0.221 3.707 3.960 -0.054 0.000 0.254 140 G HA3 -0.221 3.707 3.960 -0.054 0.000 0.254 140 G C 0.386 175.289 174.900 0.006 0.000 0.982 140 G CA 0.170 45.273 45.100 0.005 0.000 0.632 140 G HN 0.595 nan 8.290 nan 0.000 0.529 141 T N 1.571 116.127 114.554 0.004 0.000 2.904 141 T HA 0.469 4.786 4.350 -0.054 0.000 0.290 141 T C 0.586 175.294 174.700 0.014 0.000 1.018 141 T CA -0.076 62.028 62.100 0.006 0.000 1.075 141 T CB 1.124 69.990 68.868 -0.002 0.000 0.986 141 T HN 0.336 nan 8.240 nan 0.000 0.523 142 K N 1.906 122.320 120.400 0.024 0.000 2.368 142 K HA 0.112 4.399 4.320 -0.054 0.000 0.282 142 K C 1.134 177.756 176.600 0.037 0.000 1.035 142 K CA -0.466 55.844 56.287 0.038 0.000 0.973 142 K CB 0.625 33.166 32.500 0.068 0.000 0.957 142 K HN 0.351 nan 8.250 nan 0.000 0.474 143 L N 3.811 125.054 121.223 0.032 0.000 2.043 143 L HA -0.279 4.029 4.340 -0.054 0.000 0.212 143 L C 2.088 178.984 176.870 0.044 0.000 1.075 143 L CA 2.227 57.084 54.840 0.029 0.000 0.752 143 L CB -0.624 41.449 42.059 0.024 0.000 0.891 143 L HN 0.820 nan 8.230 nan 0.000 0.432 144 S N -1.303 114.440 115.700 0.073 0.000 2.469 144 S HA -0.139 4.298 4.470 -0.054 0.000 0.238 144 S C 1.756 176.464 174.600 0.181 0.000 0.998 144 S CA 0.950 59.232 58.200 0.137 0.000 0.957 144 S CB -0.904 62.411 63.200 0.192 0.000 0.764 144 S HN 0.565 nan 8.310 nan 0.000 0.514 145 N N 1.948 120.708 118.700 0.099 0.000 2.289 145 N HA 0.066 4.774 4.740 -0.054 0.000 0.184 145 N C 1.493 177.015 175.510 0.020 0.000 1.016 145 N CA 1.205 54.274 53.050 0.032 0.000 0.872 145 N CB -0.499 37.988 38.487 -0.001 0.000 0.973 145 N HN 0.526 nan 8.380 nan 0.000 0.433 146 I N 0.254 120.839 120.570 0.026 0.000 2.133 146 I HA -0.151 3.987 4.170 -0.054 0.000 0.238 146 I C 2.442 178.587 176.117 0.047 0.000 1.074 146 I CA 1.357 62.664 61.300 0.012 0.000 1.342 146 I CB -0.660 37.343 38.000 0.005 0.000 1.053 146 I HN 0.125 nan 8.210 nan 0.000 0.404 147 G N 0.553 109.394 108.800 0.069 0.000 2.422 147 G HA2 -0.286 3.642 3.960 -0.054 0.000 0.218 147 G HA3 -0.286 3.642 3.960 -0.054 0.000 0.218 147 G C 1.691 176.686 174.900 0.158 0.000 1.146 147 G CA 0.828 45.989 45.100 0.103 0.000 0.769 147 G HN 0.288 nan 8.290 nan 0.000 0.547 148 K N 0.515 120.998 120.400 0.139 0.000 2.032 148 K HA 0.001 4.289 4.320 -0.054 0.000 0.209 148 K C 2.781 179.411 176.600 0.051 0.000 1.048 148 K CA 1.393 57.715 56.287 0.059 0.000 0.927 148 K CB -0.318 32.077 32.500 -0.175 0.000 0.712 148 K HN 0.208 nan 8.250 nan 0.000 0.441 149 A N 0.396 123.234 122.820 0.030 0.000 1.902 149 A HA -0.101 4.186 4.320 -0.054 0.000 0.217 149 A C 2.239 179.863 177.584 0.067 0.000 1.181 149 A CA 1.619 53.671 52.037 0.025 0.000 0.623 149 A CB -0.639 18.355 19.000 -0.009 0.000 0.818 149 A HN 0.170 nan 8.150 nan 0.000 0.443 150 V N -0.238 119.733 119.914 0.096 0.000 2.261 150 V HA -0.282 3.805 4.120 -0.054 0.000 0.246 150 V C 2.586 178.776 176.094 0.160 0.000 1.047 150 V CA 2.246 64.618 62.300 0.121 0.000 1.015 150 V CB -0.978 30.930 31.823 0.143 0.000 0.642 150 V HN 0.781 nan 8.190 nan 0.000 0.446 151 H N 0.166 119.306 119.070 0.117 0.000 2.389 151 H HA -0.133 4.390 4.556 -0.055 0.000 0.299 151 H C 2.366 177.743 175.328 0.081 0.000 1.081 151 H CA 1.713 57.835 56.048 0.125 0.000 1.345 151 H CB -0.141 29.730 29.762 0.181 0.000 1.393 151 H HN 0.416 nan 8.280 nan 0.000 0.520 152 N N 0.311 119.150 118.700 0.233 0.000 2.120 152 N HA -0.119 4.589 4.740 -0.054 0.000 0.188 152 N C 1.568 177.122 175.510 0.074 0.000 1.024 152 N CA 1.810 54.946 53.050 0.143 0.000 0.852 152 N CB -0.215 38.319 38.487 0.077 0.000 1.003 152 N HN 0.305 nan 8.380 nan 0.000 0.424 153 T N 0.978 115.569 114.554 0.060 0.000 2.684 153 T HA -0.066 4.251 4.350 -0.054 0.000 0.267 153 T C 1.956 176.670 174.700 0.023 0.000 1.036 153 T CA 1.589 63.713 62.100 0.039 0.000 1.148 153 T CB -0.517 68.378 68.868 0.044 0.000 0.863 153 T HN 0.439 nan 8.240 nan 0.000 0.436 154 A N 1.905 124.727 122.820 0.005 0.000 1.865 154 A HA -0.150 4.137 4.320 -0.054 0.000 0.217 154 A C 2.265 179.819 177.584 -0.050 0.000 1.191 154 A CA 2.123 54.138 52.037 -0.037 0.000 0.623 154 A CB -0.594 18.345 19.000 -0.101 0.000 0.826 154 A HN 0.339 nan 8.150 nan 0.000 0.444 155 R N 0.129 120.591 120.500 -0.064 0.000 2.081 155 R HA -0.129 4.178 4.340 -0.054 0.000 0.235 155 R C 2.140 178.445 176.300 0.009 0.000 1.131 155 R CA 2.149 58.235 56.100 -0.022 0.000 0.960 155 R CB -0.832 29.492 30.300 0.041 0.000 0.856 155 R HN 0.685 nan 8.270 nan 0.000 0.436 156 Q N -0.339 119.472 119.800 0.018 0.000 2.297 156 Q HA -0.070 4.237 4.340 -0.054 0.000 0.208 156 Q C 0.474 176.484 176.000 0.016 0.000 0.981 156 Q CA 1.293 57.108 55.803 0.020 0.000 0.876 156 Q CB 0.012 28.762 28.738 0.021 0.000 0.921 156 Q HN 0.447 nan 8.270 nan 0.000 0.446 157 N N 0.303 119.011 118.700 0.012 0.000 2.234 157 N HA 0.009 4.717 4.740 -0.054 0.000 0.227 157 N C -0.944 174.573 175.510 0.011 0.000 1.151 157 N CA 0.184 53.242 53.050 0.014 0.000 0.865 157 N CB 0.933 39.431 38.487 0.019 0.000 1.066 157 N HN 0.092 nan 8.380 nan 0.000 0.515 158 D N 0.960 121.363 120.400 0.005 0.000 2.800 158 D HA -0.168 4.439 4.640 -0.054 0.000 0.232 158 D C -0.157 176.142 176.300 -0.002 0.000 1.137 158 D CA 0.831 54.832 54.000 0.003 0.000 0.718 158 D CB -1.202 39.604 40.800 0.010 0.000 1.084 158 D HN 0.373 nan 8.370 nan 0.000 0.432 159 L N -1.164 120.051 121.223 -0.014 0.000 2.257 159 L HA 0.558 4.865 4.340 -0.054 0.000 0.257 159 L C 0.627 177.464 176.870 -0.055 0.000 1.033 159 L CA -0.997 53.833 54.840 -0.017 0.000 0.835 159 L CB 1.467 43.529 42.059 0.005 0.000 1.398 159 L HN -0.315 nan 8.230 nan 0.000 0.429 160 K N 0.387 120.761 120.400 -0.045 0.000 2.313 160 K HA 0.706 4.993 4.320 -0.054 0.000 0.235 160 K C -1.011 175.571 176.600 -0.030 0.000 1.035 160 K CA -0.631 55.615 56.287 -0.069 0.000 0.868 160 K CB 2.417 34.896 32.500 -0.035 0.000 1.232 160 K HN 0.388 nan 8.250 nan 0.000 0.459 161 V N -1.743 118.162 119.914 -0.014 0.000 2.881 161 V HA 0.535 4.622 4.120 -0.054 0.000 0.316 161 V C -0.038 176.123 176.094 0.112 0.000 1.070 161 V CA -1.051 61.304 62.300 0.092 0.000 0.976 161 V CB 1.514 33.436 31.823 0.166 0.000 1.038 161 V HN 0.449 nan 8.190 nan 0.000 0.446 162 I N 3.315 123.978 120.570 0.155 0.000 2.347 162 I HA 0.294 4.432 4.170 -0.054 0.000 0.294 162 I C 1.254 177.461 176.117 0.149 0.000 1.090 162 I CA 0.256 61.614 61.300 0.098 0.000 1.314 162 I CB 0.540 38.547 38.000 0.012 0.000 1.423 162 I HN 0.868 nan 8.210 nan 0.000 0.503 163 K N 4.204 124.689 120.400 0.141 0.000 2.217 163 K HA -0.079 4.209 4.320 -0.054 0.000 0.202 163 K C 1.108 177.831 176.600 0.205 0.000 1.051 163 K CA 0.869 57.277 56.287 0.202 0.000 0.952 163 K CB 0.097 32.588 32.500 -0.015 0.000 0.736 163 K HN 0.606 nan 8.250 nan 0.000 0.453 164 N N 0.890 119.640 118.700 0.084 0.000 2.276 164 N HA 0.031 4.739 4.740 -0.054 0.000 0.212 164 N C -0.348 175.131 175.510 -0.052 0.000 1.127 164 N CA 0.042 53.099 53.050 0.012 0.000 0.834 164 N CB 0.134 38.593 38.487 -0.047 0.000 1.014 164 N HN 0.043 nan 8.380 nan 0.000 0.491 165 L N 0.349 121.556 121.223 -0.027 0.000 2.362 165 L HA 0.577 4.885 4.340 -0.054 0.000 0.271 165 L C -0.070 176.907 176.870 0.179 0.000 1.002 165 L CA -0.664 54.147 54.840 -0.048 0.000 0.818 165 L CB 2.179 43.964 42.059 -0.458 0.000 1.298 165 L HN 0.128 nan 8.230 nan 0.000 0.420 166 T N -1.145 113.580 114.554 0.285 0.000 2.864 166 T HA 0.678 4.996 4.350 -0.054 0.000 0.299 166 T C 0.038 174.981 174.700 0.404 0.000 1.166 166 T CA -0.439 61.866 62.100 0.341 0.000 1.007 166 T CB 1.823 70.917 68.868 0.378 0.000 1.219 166 T HN 0.627 nan 8.240 nan 0.000 0.506 167 G N 0.034 109.028 108.800 0.324 0.000 2.508 167 G HA2 0.663 4.590 3.960 -0.054 0.000 0.278 167 G HA3 0.663 4.590 3.960 -0.054 0.000 0.278 167 G C -0.594 174.471 174.900 0.274 0.000 1.389 167 G CA -0.363 44.895 45.100 0.263 0.000 1.050 167 G HN 1.438 nan 8.290 nan 0.000 0.522 168 H N -4.509 114.604 119.070 0.073 0.000 2.984 168 H HA 0.495 5.012 4.556 -0.065 0.000 0.298 168 H C 0.036 175.364 175.328 -0.000 0.000 1.378 168 H CA -0.736 55.326 56.048 0.024 0.000 1.241 168 H CB 0.287 30.090 29.762 0.067 0.000 1.894 168 H HN 0.873 nan 8.280 nan 0.000 0.511 169 G N 0.189 109.031 108.800 0.070 0.000 2.554 169 G HA2 0.425 4.353 3.960 -0.054 0.000 0.238 169 G HA3 0.425 4.353 3.960 -0.054 0.000 0.238 169 G C -0.783 174.153 174.900 0.060 0.000 1.259 169 G CA 0.209 45.324 45.100 0.025 0.000 0.843 169 G HN 0.734 nan 8.290 nan 0.000 0.582 170 V N 1.071 120.987 119.914 0.004 0.000 3.087 170 V HA 0.858 4.946 4.120 -0.054 0.000 0.306 170 V C 0.563 176.665 176.094 0.013 0.000 1.187 170 V CA 0.869 63.167 62.300 -0.002 0.000 0.999 170 V CB 1.825 33.649 31.823 0.002 0.000 1.049 170 V HN 1.714 nan 8.190 nan 0.000 0.431 171 G N 3.171 111.973 108.800 0.005 0.000 4.444 171 G HA2 -0.041 3.886 3.960 -0.054 0.000 0.158 171 G HA3 -0.041 3.886 3.960 -0.054 0.000 0.158 171 G C 0.253 175.218 174.900 0.109 0.000 1.789 171 G CA 0.300 45.468 45.100 0.114 0.000 0.886 171 G HN 0.786 nan 8.290 nan 0.000 0.284 172 L N 2.098 123.294 121.223 -0.045 0.000 2.607 172 L HA 0.496 4.804 4.340 -0.054 0.000 0.228 172 L C 0.872 177.595 176.870 -0.244 0.000 1.123 172 L CA 0.859 55.635 54.840 -0.107 0.000 0.890 172 L CB 0.524 42.508 42.059 -0.124 0.000 1.103 172 L HN 0.509 nan 8.230 nan 0.000 0.468 173 S N -2.568 112.752 115.700 -0.633 0.000 2.587 173 S HA 0.250 4.688 4.470 -0.054 0.000 0.269 173 S C -0.017 173.916 174.600 -1.113 0.000 1.154 173 S CA -0.767 56.808 58.200 -1.041 0.000 0.824 173 S CB 1.569 64.540 63.200 -0.381 0.000 1.118 173 S HN -0.106 nan 8.310 nan 0.000 0.462 174 L N 1.007 121.651 121.223 -0.964 0.000 2.027 174 L HA 0.305 4.613 4.340 -0.054 0.000 0.206 174 L C 0.135 176.712 176.870 -0.489 0.000 1.074 174 L CA 2.064 56.589 54.840 -0.526 0.000 0.745 174 L CB -0.863 41.081 42.059 -0.193 0.000 0.898 174 L HN 0.867 nan 8.230 nan 0.000 0.433 175 H N 0.261 119.206 119.070 -0.208 0.000 2.587 175 H HA 0.568 5.085 4.556 -0.065 0.000 0.325 175 H C -0.528 174.750 175.328 -0.084 0.000 1.012 175 H CA -0.574 55.390 56.048 -0.140 0.000 1.213 175 H CB 0.731 30.354 29.762 -0.231 0.000 1.431 175 H HN 0.351 nan 8.280 nan 0.000 0.492 176 E N 1.465 121.698 120.200 0.056 0.000 2.442 176 E HA 0.724 5.041 4.350 -0.054 0.000 0.271 176 E C -0.903 175.720 176.600 0.038 0.000 1.002 176 E CA -1.681 54.733 56.400 0.023 0.000 0.864 176 E CB 1.187 30.878 29.700 -0.015 0.000 1.573 176 E HN 0.469 nan 8.360 nan 0.000 0.456 177 A N 1.303 124.139 122.820 0.027 0.000 2.498 177 A HA 0.355 4.642 4.320 -0.054 0.000 0.239 177 A C -2.025 175.578 177.584 0.032 0.000 1.068 177 A CA -0.841 51.216 52.037 0.032 0.000 0.766 177 A CB -0.592 18.424 19.000 0.028 0.000 1.003 177 A HN 0.420 nan 8.150 nan 0.000 0.497 178 P HA 0.255 nan 4.420 nan 0.000 0.276 178 P C 0.721 178.051 177.300 0.050 0.000 1.230 178 P CA 0.369 63.496 63.100 0.045 0.000 0.776 178 P CB 1.294 33.021 31.700 0.044 0.000 0.888 179 A N 3.801 126.653 122.820 0.054 0.000 1.873 179 A HA -0.150 4.137 4.320 -0.054 0.000 0.218 179 A C 0.844 178.283 177.584 -0.240 0.000 1.193 179 A CA 1.391 53.416 52.037 -0.021 0.000 0.629 179 A CB -0.920 18.176 19.000 0.161 0.000 0.826 179 A HN 0.681 nan 8.150 nan 0.000 0.447 180 H N -1.936 117.190 119.070 0.094 0.000 2.782 180 H HA 0.441 4.966 4.556 -0.051 0.000 0.347 180 H C -1.620 173.747 175.328 0.066 0.000 1.038 180 H CA -0.661 55.446 56.048 0.099 0.000 1.255 180 H CB 1.774 31.571 29.762 0.059 0.000 1.623 180 H HN 0.028 nan 8.280 nan 0.000 0.525 181 V N 5.870 125.888 119.914 0.173 0.000 2.288 181 V HA 0.157 4.245 4.120 -0.054 0.000 0.266 181 V C 0.758 176.920 176.094 0.114 0.000 1.048 181 V CA -0.437 61.928 62.300 0.109 0.000 0.842 181 V CB 0.314 32.187 31.823 0.083 0.000 1.064 181 V HN 0.490 nan 8.190 nan 0.000 0.472 182 L N 3.620 124.859 121.223 0.026 0.000 2.472 182 L HA 0.312 4.620 4.340 -0.054 0.000 0.260 182 L C 1.201 178.084 176.870 0.022 0.000 1.209 182 L CA -0.234 54.569 54.840 -0.062 0.000 0.817 182 L CB 0.366 42.159 42.059 -0.442 0.000 1.106 182 L HN 0.516 nan 8.230 nan 0.000 0.479 183 N N 0.345 119.123 118.700 0.130 0.000 2.314 183 N HA 0.086 4.793 4.740 -0.054 0.000 0.200 183 N C -0.833 174.903 175.510 0.376 0.000 1.135 183 N CA 0.206 53.415 53.050 0.263 0.000 0.835 183 N CB 0.208 38.898 38.487 0.340 0.000 0.989 183 N HN 0.534 nan 8.380 nan 0.000 0.478 184 Y N -3.016 117.402 120.300 0.196 0.000 2.670 184 Y HA 0.471 4.988 4.550 -0.056 0.000 0.334 184 Y C -1.246 174.758 175.900 0.174 0.000 1.185 184 Y CA -1.808 56.406 58.100 0.190 0.000 1.053 184 Y CB 0.489 39.051 38.460 0.170 0.000 1.298 184 Y HN -0.166 nan 8.280 nan 0.000 0.459 185 F N 2.767 122.755 119.950 0.064 0.000 2.424 185 F HA 0.329 4.823 4.527 -0.056 0.000 0.356 185 F C -0.323 175.482 175.800 0.009 0.000 1.110 185 F CA -0.359 57.630 58.000 -0.018 0.000 1.161 185 F CB 0.587 39.583 39.000 -0.007 0.000 1.115 185 F HN 0.668 nan 8.300 nan 0.000 0.507 186 D N 9.140 129.236 120.400 -0.507 0.000 2.427 186 D HA 0.253 4.861 4.640 -0.054 0.000 0.226 186 D C -1.790 173.970 176.300 -0.900 0.000 1.076 186 D CA -2.696 50.985 54.000 -0.531 0.000 0.849 186 D CB 1.516 42.136 40.800 -0.299 0.000 1.052 186 D HN 0.264 nan 8.370 nan 0.000 0.515 187 P HA -0.072 nan 4.420 nan 0.000 0.230 187 P C 0.465 177.580 177.300 -0.307 0.000 1.158 187 P CA 0.644 63.273 63.100 -0.785 0.000 0.769 187 P CB 0.419 31.883 31.700 -0.394 0.000 0.807 188 K N -0.710 119.544 120.400 -0.244 0.000 2.393 188 K HA 0.049 4.337 4.320 -0.054 0.000 0.193 188 K C 0.554 177.095 176.600 -0.098 0.000 1.026 188 K CA -0.106 56.105 56.287 -0.127 0.000 1.064 188 K CB 0.004 32.445 32.500 -0.098 0.000 0.833 188 K HN 0.013 nan 8.250 nan 0.000 0.521 189 D N 1.768 122.093 120.400 -0.126 0.000 2.317 189 D HA 0.041 4.649 4.640 -0.054 0.000 0.252 189 D C 0.077 176.360 176.300 -0.029 0.000 1.174 189 D CA 0.226 54.184 54.000 -0.071 0.000 0.866 189 D CB 0.916 41.669 40.800 -0.079 0.000 1.127 189 D HN -0.039 nan 8.370 nan 0.000 0.467 190 K N 1.620 122.012 120.400 -0.013 0.000 2.358 190 K HA 0.111 4.398 4.320 -0.054 0.000 0.197 190 K C 0.363 176.969 176.600 0.010 0.000 1.025 190 K CA -0.202 56.087 56.287 0.004 0.000 1.104 190 K CB 0.437 32.939 32.500 0.002 0.000 0.855 190 K HN 0.307 nan 8.250 nan 0.000 0.531 191 T N 2.454 117.013 114.554 0.008 0.000 2.934 191 T HA 0.099 4.417 4.350 -0.054 0.000 0.306 191 T C 0.200 174.910 174.700 0.017 0.000 1.042 191 T CA 0.354 62.462 62.100 0.013 0.000 1.145 191 T CB 0.513 69.390 68.868 0.015 0.000 0.982 191 T HN 0.075 nan 8.240 nan 0.000 0.544 192 L N 2.892 124.125 121.223 0.016 0.000 2.322 192 L HA 0.551 4.859 4.340 -0.054 0.000 0.269 192 L C 0.169 177.047 176.870 0.014 0.000 1.012 192 L CA -1.207 53.642 54.840 0.016 0.000 0.815 192 L CB 1.219 43.286 42.059 0.014 0.000 1.295 192 L HN 0.395 nan 8.230 nan 0.000 0.438 193 L N 1.178 122.408 121.223 0.011 0.000 2.417 193 L HA 0.423 4.731 4.340 -0.054 0.000 0.268 193 L C 0.367 177.241 176.870 0.008 0.000 1.158 193 L CA -0.167 54.678 54.840 0.008 0.000 0.819 193 L CB 1.183 43.244 42.059 0.003 0.000 1.112 193 L HN 0.711 nan 8.230 nan 0.000 0.458 194 T N -1.940 112.619 114.554 0.008 0.000 2.901 194 T HA 0.344 4.662 4.350 -0.054 0.000 0.293 194 T C -0.519 174.186 174.700 0.008 0.000 1.084 194 T CA -0.986 61.119 62.100 0.008 0.000 1.008 194 T CB 1.985 70.859 68.868 0.011 0.000 1.170 194 T HN 0.475 nan 8.240 nan 0.000 0.509 195 E N 0.244 120.448 120.200 0.007 0.000 2.417 195 E HA 0.410 4.728 4.350 -0.054 0.000 0.261 195 E C 1.459 178.065 176.600 0.009 0.000 1.000 195 E CA 1.495 57.899 56.400 0.006 0.000 0.919 195 E CB -0.519 29.183 29.700 0.005 0.000 0.955 195 E HN 1.315 nan 8.360 nan 0.000 0.455 196 G N 3.936 112.741 108.800 0.009 0.000 2.176 196 G HA2 -0.348 3.579 3.960 -0.054 0.000 0.253 196 G HA3 -0.348 3.579 3.960 -0.054 0.000 0.253 196 G C 0.393 175.304 174.900 0.019 0.000 0.979 196 G CA 0.227 45.334 45.100 0.013 0.000 0.641 196 G HN 0.634 nan 8.290 nan 0.000 0.530 197 M N 1.518 121.128 119.600 0.016 0.000 2.239 197 M HA 0.482 4.929 4.480 -0.054 0.000 0.348 197 M C -0.059 176.252 176.300 0.018 0.000 1.239 197 M CA 0.192 55.502 55.300 0.018 0.000 1.114 197 M CB 0.753 33.361 32.600 0.013 0.000 1.641 197 M HN 0.035 nan 8.290 nan 0.000 0.453 198 V N 7.538 127.465 119.914 0.022 0.000 2.384 198 V HA 0.572 4.660 4.120 -0.054 0.000 0.287 198 V C -0.322 175.774 176.094 0.002 0.000 1.020 198 V CA -0.734 61.579 62.300 0.022 0.000 0.850 198 V CB 1.125 32.974 31.823 0.043 0.000 0.987 198 V HN 0.894 nan 8.190 nan 0.000 0.436 199 L N 2.427 123.643 121.223 -0.012 0.000 2.424 199 L HA 1.067 5.374 4.340 -0.054 0.000 0.258 199 L C -0.377 176.439 176.870 -0.089 0.000 0.995 199 L CA -0.946 53.858 54.840 -0.060 0.000 0.821 199 L CB 2.306 44.340 42.059 -0.041 0.000 1.383 199 L HN 0.570 nan 8.230 nan 0.000 0.410 200 A N 3.323 125.988 122.820 -0.258 0.000 2.269 200 A HA 0.740 5.028 4.320 -0.054 0.000 0.302 200 A C -0.439 177.056 177.584 -0.148 0.000 1.266 200 A CA -0.357 51.517 52.037 -0.271 0.000 0.894 200 A CB 0.082 18.678 19.000 -0.673 0.000 1.147 200 A HN 0.664 nan 8.150 nan 0.000 0.537 201 I N 2.903 123.505 120.570 0.054 0.000 2.339 201 I HA 0.297 4.434 4.170 -0.054 0.000 0.290 201 I C 0.065 176.312 176.117 0.217 0.000 0.994 201 I CA -0.068 61.317 61.300 0.143 0.000 1.191 201 I CB 1.439 39.530 38.000 0.152 0.000 1.343 201 I HN 0.849 nan 8.210 nan 0.000 0.458 202 E N 7.328 127.626 120.200 0.162 0.000 3.352 202 E HA 0.317 4.634 4.350 -0.054 0.000 0.254 202 E C -2.862 173.764 176.600 0.042 0.000 1.229 202 E CA -1.786 54.657 56.400 0.071 0.000 0.949 202 E CB 0.684 30.428 29.700 0.073 0.000 1.373 202 E HN 0.201 nan 8.360 nan 0.000 0.392 203 P HA 0.011 nan 4.420 nan 0.000 0.266 203 P C -0.913 176.341 177.300 -0.077 0.000 1.195 203 P CA 0.191 63.352 63.100 0.102 0.000 0.768 203 P CB 0.271 32.044 31.700 0.121 0.000 0.838 204 F N 3.123 123.149 119.950 0.127 0.000 2.403 204 F HA 0.344 4.828 4.527 -0.071 0.000 0.355 204 F C 0.421 176.273 175.800 0.087 0.000 1.119 204 F CA -0.728 57.335 58.000 0.105 0.000 1.007 204 F CB 1.119 40.185 39.000 0.109 0.000 1.194 204 F HN 0.054 nan 8.300 nan 0.000 0.443 205 I N 2.457 123.143 120.570 0.194 0.000 2.377 205 I HA 0.359 4.497 4.170 -0.054 0.000 0.293 205 I C -0.042 176.149 176.117 0.122 0.000 0.987 205 I CA -0.434 60.943 61.300 0.129 0.000 1.185 205 I CB 1.501 39.552 38.000 0.085 0.000 1.341 205 I HN 0.431 nan 8.210 nan 0.000 0.455 206 S N 2.897 118.648 115.700 0.085 0.000 2.526 206 S HA 0.362 4.799 4.470 -0.054 0.000 0.293 206 S C 0.949 175.568 174.600 0.031 0.000 1.092 206 S CA -0.289 57.947 58.200 0.060 0.000 0.980 206 S CB 1.460 64.674 63.200 0.023 0.000 1.048 206 S HN 0.679 nan 8.310 nan 0.000 0.483 207 S N 3.563 119.280 115.700 0.030 0.000 2.481 207 S HA 0.024 4.461 4.470 -0.054 0.000 0.231 207 S C 0.912 175.485 174.600 -0.045 0.000 0.996 207 S CA 1.289 59.493 58.200 0.007 0.000 0.942 207 S CB -0.366 62.840 63.200 0.009 0.000 0.768 207 S HN 0.765 nan 8.310 nan 0.000 0.520 208 N N 0.668 119.324 118.700 -0.072 0.000 2.584 208 N HA 0.262 4.970 4.740 -0.054 0.000 0.318 208 N C -0.112 175.339 175.510 -0.098 0.000 0.669 208 N CA 0.501 53.500 53.050 -0.086 0.000 1.248 208 N CB -0.185 38.231 38.487 -0.119 0.000 1.659 208 N HN 0.341 nan 8.380 nan 0.000 1.460 209 A N 0.365 123.091 122.820 -0.157 0.000 2.483 209 A HA 0.411 4.699 4.320 -0.054 0.000 0.238 209 A C 0.902 178.385 177.584 -0.169 0.000 1.070 209 A CA 0.668 52.555 52.037 -0.250 0.000 0.770 209 A CB 0.029 18.783 19.000 -0.410 0.000 1.008 209 A HN 0.597 nan 8.150 nan 0.000 0.497 210 S N 0.229 115.863 115.700 -0.110 0.000 2.557 210 S HA 0.493 4.931 4.470 -0.054 0.000 0.223 210 S C -0.080 174.602 174.600 0.137 0.000 0.969 210 S CA 0.059 58.289 58.200 0.050 0.000 0.927 210 S CB -0.703 62.578 63.200 0.134 0.000 0.806 210 S HN 1.336 nan 8.310 nan 0.000 0.489 211 F N -0.746 119.168 119.950 -0.059 0.000 2.719 211 F HA 0.776 5.270 4.527 -0.055 0.000 0.309 211 F C -1.118 174.619 175.800 -0.105 0.000 1.138 211 F CA -1.680 56.265 58.000 -0.092 0.000 0.943 211 F CB 0.945 39.886 39.000 -0.098 0.000 1.304 211 F HN -0.000 nan 8.300 nan 0.000 0.445 212 V N -0.639 119.241 119.914 -0.056 0.000 2.994 212 V HA 1.006 5.093 4.120 -0.054 0.000 0.318 212 V C -0.358 175.732 176.094 -0.006 0.000 1.085 212 V CA -0.106 62.120 62.300 -0.125 0.000 0.998 212 V CB 1.263 32.980 31.823 -0.177 0.000 1.063 212 V HN 1.322 nan 8.190 nan 0.000 0.447 213 T N -1.472 113.081 114.554 -0.003 0.000 2.887 213 T HA 0.530 4.848 4.350 -0.054 0.000 0.292 213 T C -0.318 174.434 174.700 0.087 0.000 1.087 213 T CA -0.566 61.558 62.100 0.039 0.000 1.009 213 T CB 1.686 70.614 68.868 0.101 0.000 1.203 213 T HN 1.136 nan 8.240 nan 0.000 0.518 214 E N 0.047 120.311 120.200 0.107 0.000 2.465 214 E HA 0.342 4.660 4.350 -0.054 0.000 0.260 214 E C 0.577 177.264 176.600 0.144 0.000 0.980 214 E CA -0.116 56.391 56.400 0.179 0.000 0.927 214 E CB 0.012 29.780 29.700 0.113 0.000 0.934 214 E HN 0.797 nan 8.360 nan 0.000 0.459 215 G N 3.395 112.296 108.800 0.168 0.000 2.882 215 G HA2 0.017 3.945 3.960 -0.054 0.000 0.164 215 G HA3 0.017 3.945 3.960 -0.054 0.000 0.164 215 G C 0.370 175.324 174.900 0.091 0.000 1.429 215 G CA 0.047 45.219 45.100 0.121 0.000 1.059 215 G HN 0.688 nan 8.290 nan 0.000 0.581 216 K N -0.382 120.068 120.400 0.084 0.000 2.486 216 K HA 0.085 4.372 4.320 -0.054 0.000 0.194 216 K C 0.312 176.951 176.600 0.065 0.000 1.033 216 K CA 0.914 57.239 56.287 0.065 0.000 1.004 216 K CB -0.290 32.246 32.500 0.059 0.000 0.798 216 K HN 0.470 nan 8.250 nan 0.000 0.495 217 N N -0.441 118.309 118.700 0.083 0.000 3.243 217 N HA -0.058 4.650 4.740 -0.054 0.000 0.280 217 N C -0.047 175.501 175.510 0.064 0.000 1.545 217 N CA -0.864 52.233 53.050 0.079 0.000 0.854 217 N CB 0.525 39.080 38.487 0.113 0.000 1.612 217 N HN 0.021 nan 8.380 nan 0.000 0.577 218 E N -0.866 119.333 120.200 -0.001 0.000 2.511 218 E HA -0.056 4.262 4.350 -0.054 0.000 0.196 218 E C -0.203 176.239 176.600 -0.264 0.000 1.066 218 E CA 0.586 56.894 56.400 -0.154 0.000 0.871 218 E CB -0.212 29.315 29.700 -0.289 0.000 0.863 218 E HN 0.755 nan 8.360 nan 0.000 0.520 219 W N 1.388 122.715 121.300 0.044 0.000 3.033 219 W HA 0.429 5.084 4.660 -0.008 0.000 0.250 219 W C 1.109 177.565 176.519 -0.105 0.000 1.105 219 W CA 0.199 57.571 57.345 0.046 0.000 1.655 219 W CB 0.036 29.594 29.460 0.163 0.000 1.001 219 W HN -0.012 nan 8.180 nan 0.000 0.653 220 A N 1.260 124.208 122.820 0.213 0.000 2.462 220 A HA 0.354 4.641 4.320 -0.054 0.000 0.243 220 A C -1.101 176.526 177.584 0.072 0.000 1.076 220 A CA 0.210 52.302 52.037 0.091 0.000 0.773 220 A CB -0.231 18.856 19.000 0.146 0.000 1.010 220 A HN 0.052 nan 8.150 nan 0.000 0.493 221 F N 0.861 120.859 119.950 0.080 0.000 2.443 221 F HA 0.527 5.030 4.527 -0.040 0.000 0.335 221 F C 0.717 176.517 175.800 0.001 0.000 1.104 221 F CA -0.707 57.290 58.000 -0.006 0.000 1.013 221 F CB 1.462 40.392 39.000 -0.116 0.000 1.136 221 F HN 0.699 nan 8.300 nan 0.000 0.470 222 E N -0.342 119.971 120.200 0.190 0.000 2.445 222 E HA 0.567 4.884 4.350 -0.054 0.000 0.273 222 E C -1.047 175.555 176.600 0.003 0.000 0.961 222 E CA -1.123 55.328 56.400 0.087 0.000 0.807 222 E CB 2.421 32.166 29.700 0.075 0.000 1.362 222 E HN 0.511 nan 8.360 nan 0.000 0.453 223 T N -2.039 112.491 114.554 -0.040 0.000 2.807 223 T HA 0.285 4.602 4.350 -0.054 0.000 0.279 223 T C 0.521 175.169 174.700 -0.087 0.000 0.993 223 T CA -0.704 61.321 62.100 -0.125 0.000 0.970 223 T CB 1.570 70.322 68.868 -0.193 0.000 0.950 223 T HN 0.222 nan 8.240 nan 0.000 0.441 224 S N 1.795 117.443 115.700 -0.087 0.000 2.399 224 S HA -0.099 4.339 4.470 -0.054 0.000 0.231 224 S C 1.623 176.183 174.600 -0.065 0.000 1.022 224 S CA 1.437 59.609 58.200 -0.047 0.000 0.983 224 S CB -0.357 62.832 63.200 -0.018 0.000 0.803 224 S HN 0.990 nan 8.310 nan 0.000 0.480 225 D N 0.648 120.984 120.400 -0.107 0.000 2.349 225 D HA -0.005 4.602 4.640 -0.054 0.000 0.224 225 D C 0.093 176.306 176.300 -0.145 0.000 1.029 225 D CA 0.092 54.022 54.000 -0.116 0.000 0.879 225 D CB -0.592 40.130 40.800 -0.131 0.000 0.906 225 D HN 0.203 nan 8.370 nan 0.000 0.528 226 K N -0.174 120.149 120.400 -0.129 0.000 3.096 226 K HA -0.147 4.140 4.320 -0.054 0.000 0.266 226 K C -0.444 175.991 176.600 -0.275 0.000 1.043 226 K CA 0.401 56.609 56.287 -0.132 0.000 0.758 226 K CB -2.173 30.276 32.500 -0.086 0.000 1.260 226 K HN 0.135 nan 8.250 nan 0.000 0.481 227 S N 0.348 115.896 115.700 -0.253 0.000 2.566 227 S HA 0.180 4.618 4.470 -0.054 0.000 0.280 227 S C 0.260 174.739 174.600 -0.201 0.000 1.343 227 S CA -0.157 57.856 58.200 -0.312 0.000 1.036 227 S CB 0.152 63.242 63.200 -0.182 0.000 0.866 227 S HN 0.182 nan 8.310 nan 0.000 0.526 228 F N 1.732 121.674 119.950 -0.013 0.000 2.424 228 F HA 0.460 4.953 4.527 -0.057 0.000 0.356 228 F C 0.238 176.046 175.800 0.013 0.000 1.110 228 F CA -1.046 56.952 58.000 -0.002 0.000 1.161 228 F CB 0.215 39.212 39.000 -0.004 0.000 1.115 228 F HN 0.068 nan 8.300 nan 0.000 0.507 229 V N 2.578 122.623 119.914 0.218 0.000 2.656 229 V HA 0.874 4.961 4.120 -0.054 0.000 0.307 229 V C -0.346 175.846 176.094 0.162 0.000 1.051 229 V CA -1.046 61.360 62.300 0.177 0.000 0.893 229 V CB 1.653 33.584 31.823 0.180 0.000 0.999 229 V HN 0.903 nan 8.190 nan 0.000 0.426 230 A N 3.500 126.401 122.820 0.136 0.000 2.386 230 A HA 0.841 5.129 4.320 -0.054 0.000 0.311 230 A C -0.880 176.697 177.584 -0.012 0.000 1.068 230 A CA -0.603 51.471 52.037 0.062 0.000 0.743 230 A CB 2.010 21.031 19.000 0.035 0.000 1.258 230 A HN 0.745 nan 8.150 nan 0.000 0.429 231 Q N 1.662 121.378 119.800 -0.140 0.000 2.377 231 Q HA 0.619 4.927 4.340 -0.054 0.000 0.271 231 Q C -1.789 174.061 176.000 -0.250 0.000 1.077 231 Q CA -0.637 54.910 55.803 -0.427 0.000 0.820 231 Q CB 1.463 29.750 28.738 -0.752 0.000 1.347 231 Q HN 0.639 nan 8.270 nan 0.000 0.444 232 I N 2.825 123.248 120.570 -0.244 0.000 2.466 232 I HA 0.389 4.527 4.170 -0.054 0.000 0.289 232 I C -0.637 175.305 176.117 -0.293 0.000 1.026 232 I CA -0.346 60.804 61.300 -0.250 0.000 1.078 232 I CB 1.820 39.718 38.000 -0.171 0.000 1.249 232 I HN 0.758 nan 8.210 nan 0.000 0.429 233 E N 6.111 126.061 120.200 -0.417 0.000 2.272 233 E HA 0.479 4.796 4.350 -0.054 0.000 0.269 233 E C -1.542 174.714 176.600 -0.573 0.000 0.877 233 E CA -0.461 55.749 56.400 -0.316 0.000 0.755 233 E CB 1.979 31.581 29.700 -0.162 0.000 1.192 233 E HN 0.555 nan 8.360 nan 0.000 0.422 234 H N 1.421 120.397 119.070 -0.156 0.000 2.928 234 H HA 0.319 4.848 4.556 -0.045 0.000 0.371 234 H C -0.864 174.480 175.328 0.026 0.000 1.186 234 H CA -0.684 55.304 56.048 -0.100 0.000 1.134 234 H CB 2.333 32.001 29.762 -0.158 0.000 1.824 234 H HN 0.415 nan 8.280 nan 0.000 0.554 235 T N 2.301 116.953 114.554 0.165 0.000 2.771 235 T HA 0.383 4.701 4.350 -0.054 0.000 0.291 235 T C 0.043 174.811 174.700 0.114 0.000 0.954 235 T CA -0.502 61.656 62.100 0.098 0.000 1.045 235 T CB 0.473 69.382 68.868 0.070 0.000 0.917 235 T HN 0.153 nan 8.240 nan 0.000 0.484 236 V N 4.949 124.916 119.914 0.088 0.000 2.656 236 V HA 0.519 4.606 4.120 -0.054 0.000 0.307 236 V C -0.323 175.794 176.094 0.038 0.000 1.051 236 V CA -0.924 61.421 62.300 0.075 0.000 0.893 236 V CB 1.949 33.826 31.823 0.090 0.000 0.999 236 V HN 0.786 nan 8.190 nan 0.000 0.426 237 I N 3.972 124.558 120.570 0.028 0.000 2.354 237 I HA 0.397 4.535 4.170 -0.054 0.000 0.292 237 I C -0.314 175.808 176.117 0.009 0.000 0.989 237 I CA -0.919 60.391 61.300 0.018 0.000 1.188 237 I CB 1.931 39.939 38.000 0.014 0.000 1.342 237 I HN 0.271 nan 8.210 nan 0.000 0.457 238 V N 5.491 125.409 119.914 0.006 0.000 2.427 238 V HA 0.246 4.333 4.120 -0.054 0.000 0.268 238 V C 0.626 176.720 176.094 0.000 0.000 1.046 238 V CA -0.037 62.263 62.300 -0.000 0.000 0.970 238 V CB 0.618 32.441 31.823 0.000 0.000 1.001 238 V HN 0.917 nan 8.190 nan 0.000 0.476 239 T N 1.663 116.215 114.554 -0.003 0.000 2.907 239 T HA 0.386 4.704 4.350 -0.054 0.000 0.290 239 T C 0.787 175.484 174.700 -0.005 0.000 1.066 239 T CA -0.787 61.311 62.100 -0.003 0.000 1.012 239 T CB 1.931 70.796 68.868 -0.004 0.000 1.184 239 T HN 0.413 nan 8.240 nan 0.000 0.522 240 K N 0.095 120.492 120.400 -0.004 0.000 2.147 240 K HA -0.091 4.197 4.320 -0.054 0.000 0.205 240 K C 0.495 177.091 176.600 -0.007 0.000 1.049 240 K CA 1.499 57.783 56.287 -0.005 0.000 0.936 240 K CB -0.393 32.105 32.500 -0.004 0.000 0.722 240 K HN 0.665 nan 8.250 nan 0.000 0.446 241 D N 0.309 120.705 120.400 -0.007 0.000 2.342 241 D HA 0.146 4.753 4.640 -0.054 0.000 0.221 241 D C 0.418 176.713 176.300 -0.010 0.000 1.101 241 D CA 0.564 54.559 54.000 -0.008 0.000 0.837 241 D CB 0.524 41.320 40.800 -0.008 0.000 0.938 241 D HN 0.428 nan 8.370 nan 0.000 0.508 242 G N 2.022 110.815 108.800 -0.011 0.000 2.440 242 G HA2 -0.112 3.815 3.960 -0.054 0.000 0.684 242 G HA3 -0.112 3.815 3.960 -0.054 0.000 0.684 242 G C -3.065 171.828 174.900 -0.012 0.000 1.309 242 G CA -1.173 43.919 45.100 -0.013 0.000 0.931 242 G HN -0.194 nan 8.290 nan 0.000 0.612 243 P HA 0.448 nan 4.420 nan 0.000 0.271 243 P C -0.110 177.187 177.300 -0.005 0.000 1.216 243 P CA 0.018 63.111 63.100 -0.011 0.000 0.771 243 P CB 0.729 32.417 31.700 -0.020 0.000 0.864 244 I N 3.588 124.159 120.570 0.001 0.000 2.339 244 I HA 0.191 4.329 4.170 -0.054 0.000 0.290 244 I C -0.005 176.116 176.117 0.008 0.000 0.994 244 I CA -0.954 60.346 61.300 -0.000 0.000 1.191 244 I CB 1.083 39.082 38.000 -0.001 0.000 1.343 244 I HN 0.058 nan 8.210 nan 0.000 0.458 245 L N 6.755 127.973 121.223 -0.008 0.000 2.255 245 L HA 0.297 4.604 4.340 -0.054 0.000 0.289 245 L C 0.903 177.769 176.870 -0.007 0.000 1.046 245 L CA -0.052 54.778 54.840 -0.016 0.000 0.816 245 L CB 1.052 43.032 42.059 -0.132 0.000 1.197 245 L HN 0.656 nan 8.230 nan 0.000 0.427 250 K N 1.659 122.045 120.400 -0.022 0.000 2.213 250 K HA 0.749 5.036 4.320 -0.054 0.000 0.270 250 K C -0.858 175.731 176.600 -0.018 0.000 1.002 250 K CA -0.870 55.367 56.287 -0.084 0.000 0.868 250 K CB 0.682 33.009 32.500 -0.288 0.000 1.093 250 K HN 0.262 nan 8.250 nan 0.000 0.454 251 I N 0.000 120.573 120.570 0.006 0.000 2.984 251 I HA 0.000 4.138 4.170 -0.054 0.000 0.288 251 I CA 0.000 61.327 61.300 0.045 0.000 1.566 251 I CB 0.000 38.048 38.000 0.079 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494