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 3pw8_1_C DATA FIRST_RESID 2 DATA SEQUENCE TQEERFEQRI AQETAIEPQD WMPDAYRKTL IRQIGQHAHS EIVGMLPEGN DATA SEQUENCE WITRAPTLRR KAILLAKVQD EAGHGLYLYS AAETLGCARE DIYQKMLDGR DATA SEQUENCE MKYSSIFNYP TLSWADIGVI GWLVDGAAIV NQVALCRTSY GPYARAMVKI DATA SEQUENCE CKEESFHQRQ GFEACMALAQ GSEAQKQMLQ DAINRFWWPA LMMFGPNDDN DATA SEQUENCE SPNSARSLTW KIKRFTNDEL RQRFVDNTVP QVEMLGMTVP DPDLHFDTES DATA SEQUENCE GHYRFGEIDW QEFNEVINGR GICNQERLDA KRKAWEEGTW VREAALAHAQ DATA SEQUENCE K 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.594 174.700 -0.177 0.000 1.109 2 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 2 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 3 Q N 1.713 121.311 119.800 -0.335 0.000 1.975 3 Q HA -0.067 4.271 4.340 -0.002 0.000 0.205 3 Q C 2.374 178.009 176.000 -0.609 0.000 0.990 3 Q CA 3.180 58.581 55.803 -0.670 0.000 0.845 3 Q CB -1.825 26.245 28.738 -1.113 0.000 0.913 3 Q HN 0.866 nan 8.270 nan 0.000 0.420 4 E N 0.204 120.117 120.200 -0.478 0.000 2.153 4 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 4 E C 2.077 178.763 176.600 0.142 0.000 0.988 4 E CA 2.515 58.917 56.400 0.003 0.000 0.811 4 E CB -1.199 28.559 29.700 0.098 0.000 0.746 4 E HN 0.987 nan 8.360 nan 0.000 0.466 5 E N -0.108 120.114 120.200 0.037 0.000 2.107 5 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 5 E C 2.412 179.060 176.600 0.080 0.000 0.982 5 E CA 2.177 58.616 56.400 0.064 0.000 0.809 5 E CB -1.074 28.636 29.700 0.016 0.000 0.756 5 E HN 0.765 nan 8.360 nan 0.000 0.459 6 R N -0.334 120.204 120.500 0.062 0.000 2.073 6 R HA 0.173 4.512 4.340 -0.002 0.000 0.229 6 R C 2.241 178.612 176.300 0.119 0.000 1.120 6 R CA 1.462 57.601 56.100 0.065 0.000 0.967 6 R CB -1.407 28.913 30.300 0.034 0.000 0.862 6 R HN 0.594 nan 8.270 nan 0.000 0.436 7 F N 2.246 122.231 119.950 0.058 0.000 2.065 7 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 7 F C 2.258 178.085 175.800 0.045 0.000 1.112 7 F CA 2.300 60.343 58.000 0.073 0.000 1.212 7 F CB 0.031 39.139 39.000 0.179 0.000 0.975 7 F HN 0.287 nan 8.300 nan 0.000 0.476 8 E N 0.186 120.533 120.200 0.244 0.000 2.147 8 E HA -0.319 4.029 4.350 -0.002 0.000 0.199 8 E C 2.134 178.736 176.600 0.003 0.000 1.005 8 E CA 1.978 58.465 56.400 0.144 0.000 0.810 8 E CB -0.634 29.181 29.700 0.192 0.000 0.736 8 E HN 0.652 nan 8.360 nan 0.000 0.460 9 Q N 0.059 119.858 119.800 -0.001 0.000 2.083 9 Q HA -0.028 4.311 4.340 -0.002 0.000 0.198 9 Q C 2.342 178.301 176.000 -0.067 0.000 0.969 9 Q CA 0.774 56.564 55.803 -0.021 0.000 0.838 9 Q CB 0.049 28.787 28.738 -0.001 0.000 0.900 9 Q HN 0.162 nan 8.270 nan 0.000 0.436 10 R N 0.467 120.901 120.500 -0.111 0.000 2.113 10 R HA -0.160 4.179 4.340 -0.002 0.000 0.231 10 R C 2.202 178.401 176.300 -0.168 0.000 1.129 10 R CA 1.588 57.606 56.100 -0.136 0.000 0.915 10 R CB -0.679 29.510 30.300 -0.185 0.000 0.837 10 R HN 0.289 nan 8.270 nan 0.000 0.430 11 I N 0.686 121.072 120.570 -0.308 0.000 2.576 11 I HA -0.292 3.877 4.170 -0.002 0.000 0.263 11 I C 2.233 178.297 176.117 -0.087 0.000 1.183 11 I CA 1.503 62.663 61.300 -0.234 0.000 1.432 11 I CB -0.900 36.928 38.000 -0.287 0.000 1.100 11 I HN 0.298 nan 8.210 nan 0.000 0.452 12 A N 1.029 123.809 122.820 -0.067 0.000 1.942 12 A HA -0.089 4.229 4.320 -0.002 0.000 0.209 12 A C 2.186 179.759 177.584 -0.020 0.000 1.214 12 A CA 0.347 52.370 52.037 -0.023 0.000 0.686 12 A CB -0.261 18.734 19.000 -0.009 0.000 0.871 12 A HN 0.563 nan 8.150 nan 0.000 0.460 13 Q N -1.117 118.667 119.800 -0.027 0.000 2.424 13 Q HA 0.221 4.559 4.340 -0.002 0.000 0.204 13 Q C -0.506 175.482 176.000 -0.019 0.000 0.933 13 Q CA 0.731 56.523 55.803 -0.018 0.000 0.929 13 Q CB 0.037 28.765 28.738 -0.017 0.000 1.037 13 Q HN 0.577 nan 8.270 nan 0.000 0.511 14 E N 0.615 120.797 120.200 -0.029 0.000 2.311 14 E HA -0.075 4.273 4.350 -0.002 0.000 0.271 14 E C -1.251 175.335 176.600 -0.022 0.000 1.083 14 E CA 0.261 56.647 56.400 -0.023 0.000 0.780 14 E CB -1.349 28.346 29.700 -0.008 0.000 1.296 14 E HN 0.352 nan 8.360 nan 0.000 0.404 15 T N 0.666 115.197 114.554 -0.038 0.000 2.767 15 T HA 0.561 4.909 4.350 -0.002 0.000 0.288 15 T C 0.428 175.112 174.700 -0.026 0.000 0.963 15 T CA 0.004 62.088 62.100 -0.028 0.000 1.019 15 T CB 1.408 70.259 68.868 -0.028 0.000 0.923 15 T HN 0.403 nan 8.240 nan 0.000 0.468 16 A N 4.468 127.284 122.820 -0.007 0.000 2.531 16 A HA 0.386 4.704 4.320 -0.002 0.000 0.236 16 A C 0.534 178.133 177.584 0.024 0.000 1.062 16 A CA -0.410 51.634 52.037 0.011 0.000 0.760 16 A CB -0.166 18.831 19.000 -0.004 0.000 0.995 16 A HN 0.734 nan 8.150 nan 0.000 0.501 17 I N 1.808 122.430 120.570 0.087 0.000 2.519 17 I HA 0.332 4.500 4.170 -0.002 0.000 0.287 17 I C 0.524 176.734 176.117 0.155 0.000 1.047 17 I CA 0.092 61.494 61.300 0.170 0.000 1.381 17 I CB 0.537 38.737 38.000 0.334 0.000 1.417 17 I HN 0.623 nan 8.210 nan 0.000 0.540 18 E N 6.022 126.318 120.200 0.161 0.000 2.359 18 E HA 0.370 4.718 4.350 -0.002 0.000 0.266 18 E C -1.967 174.754 176.600 0.202 0.000 0.920 18 E CA -1.718 54.735 56.400 0.088 0.000 0.788 18 E CB 1.575 31.295 29.700 0.033 0.000 1.279 18 E HN 0.154 nan 8.360 nan 0.000 0.438 19 P HA -0.204 nan 4.420 nan 0.000 0.216 19 P C 0.854 178.239 177.300 0.143 0.000 1.154 19 P CA 1.715 64.940 63.100 0.208 0.000 0.865 19 P CB 0.324 32.100 31.700 0.127 0.000 0.789 20 Q N -1.189 118.674 119.800 0.106 0.000 2.201 20 Q HA 0.168 4.506 4.340 -0.002 0.000 0.217 20 Q C -0.365 175.695 176.000 0.101 0.000 0.860 20 Q CA 0.093 55.947 55.803 0.086 0.000 0.984 20 Q CB -0.738 28.039 28.738 0.066 0.000 1.095 20 Q HN 0.164 nan 8.270 nan 0.000 0.477 21 D N 0.863 121.338 120.400 0.125 0.000 2.398 21 D HA 0.198 4.837 4.640 -0.002 0.000 0.247 21 D C -0.927 175.474 176.300 0.168 0.000 1.227 21 D CA -0.264 53.830 54.000 0.156 0.000 0.980 21 D CB 0.532 41.437 40.800 0.176 0.000 1.106 21 D HN 0.309 nan 8.370 nan 0.000 0.493 22 W N 1.307 122.626 121.300 0.032 0.000 2.376 22 W HA 0.430 5.088 4.660 -0.002 0.000 0.322 22 W C -0.520 175.949 176.519 -0.083 0.000 1.160 22 W CA -0.488 56.841 57.345 -0.027 0.000 1.218 22 W CB 0.329 29.768 29.460 -0.035 0.000 1.205 22 W HN 0.218 nan 8.180 nan 0.000 0.559 23 M N 5.351 124.275 119.600 -1.126 0.000 2.520 23 M HA 0.520 4.998 4.480 -0.002 0.000 0.280 23 M C -2.870 172.246 176.300 -1.973 0.000 1.232 23 M CA -2.304 52.122 55.300 -1.458 0.000 0.892 23 M CB 1.786 33.947 32.600 -0.732 0.000 1.728 23 M HN 0.088 nan 8.290 nan 0.000 0.475 24 P HA 0.082 nan 4.420 nan 0.000 0.266 24 P C -0.378 176.513 177.300 -0.683 0.000 1.195 24 P CA 0.325 62.762 63.100 -1.105 0.000 0.768 24 P CB 0.498 31.701 31.700 -0.829 0.000 0.838 25 D N 2.535 122.686 120.400 -0.414 0.000 2.144 25 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 25 D C 1.790 177.996 176.300 -0.157 0.000 0.984 25 D CA 1.688 55.539 54.000 -0.249 0.000 0.834 25 D CB -0.158 40.561 40.800 -0.134 0.000 0.955 25 D HN 0.358 nan 8.370 nan 0.000 0.465 26 A N -0.912 121.863 122.820 -0.076 0.000 2.014 26 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 26 A C 2.042 179.652 177.584 0.042 0.000 1.163 26 A CA 1.016 53.094 52.037 0.068 0.000 0.652 26 A CB -1.011 18.152 19.000 0.272 0.000 0.808 26 A HN 0.544 nan 8.150 nan 0.000 0.449 27 Y N 0.088 120.099 120.300 -0.481 0.000 2.263 27 Y HA -0.124 4.425 4.550 -0.002 0.000 0.292 27 Y C 2.494 178.154 175.900 -0.401 0.000 1.130 27 Y CA 1.917 59.597 58.100 -0.699 0.000 1.179 27 Y CB -0.181 37.471 38.460 -1.346 0.000 0.998 27 Y HN 0.279 nan 8.280 nan 0.000 0.532 28 R N 0.696 121.050 120.500 -0.243 0.000 2.066 28 R HA -0.147 4.191 4.340 -0.002 0.000 0.232 28 R C 2.570 178.731 176.300 -0.232 0.000 1.131 28 R CA 2.128 58.069 56.100 -0.265 0.000 0.955 28 R CB -0.386 29.780 30.300 -0.223 0.000 0.851 28 R HN 0.302 nan 8.270 nan 0.000 0.432 29 K N -0.315 119.993 120.400 -0.153 0.000 2.057 29 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 29 K C 1.971 178.516 176.600 -0.092 0.000 1.049 29 K CA 2.041 58.269 56.287 -0.098 0.000 0.931 29 K CB -1.615 30.855 32.500 -0.050 0.000 0.714 29 K HN 0.368 nan 8.250 nan 0.000 0.440 30 T N -0.025 114.479 114.554 -0.083 0.000 2.951 30 T HA 0.079 4.428 4.350 -0.002 0.000 0.268 30 T C 1.835 176.452 174.700 -0.138 0.000 1.073 30 T CA 0.955 63.022 62.100 -0.055 0.000 1.134 30 T CB -0.260 68.643 68.868 0.058 0.000 0.884 30 T HN 0.393 nan 8.240 nan 0.000 0.479 31 L N -0.056 121.004 121.223 -0.272 0.000 2.209 31 L HA 0.158 4.497 4.340 -0.002 0.000 0.207 31 L C 2.313 179.014 176.870 -0.281 0.000 1.094 31 L CA 0.683 55.317 54.840 -0.343 0.000 0.790 31 L CB -0.239 41.479 42.059 -0.569 0.000 0.932 31 L HN 0.305 nan 8.230 nan 0.000 0.447 32 I N -0.513 119.926 120.570 -0.218 0.000 2.179 32 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 32 I C 2.802 178.850 176.117 -0.115 0.000 1.088 32 I CA 1.160 62.371 61.300 -0.148 0.000 1.357 32 I CB -0.370 37.569 38.000 -0.102 0.000 1.051 32 I HN 0.236 nan 8.210 nan 0.000 0.409 33 R N 0.811 121.258 120.500 -0.089 0.000 2.097 33 R HA -0.293 4.046 4.340 -0.002 0.000 0.236 33 R C 2.372 178.633 176.300 -0.064 0.000 1.135 33 R CA 2.399 58.468 56.100 -0.051 0.000 0.934 33 R CB -0.401 29.882 30.300 -0.029 0.000 0.846 33 R HN 0.408 nan 8.270 nan 0.000 0.431 34 Q N 0.097 119.846 119.800 -0.085 0.000 2.050 34 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 34 Q C 2.207 178.146 176.000 -0.102 0.000 0.980 34 Q CA 1.904 57.674 55.803 -0.056 0.000 0.840 34 Q CB -0.056 28.678 28.738 -0.006 0.000 0.898 34 Q HN 0.473 nan 8.270 nan 0.000 0.424 35 I N 0.033 120.435 120.570 -0.280 0.000 2.315 35 I HA -0.149 4.019 4.170 -0.002 0.000 0.248 35 I C 2.290 178.275 176.117 -0.219 0.000 1.117 35 I CA 0.906 61.985 61.300 -0.368 0.000 1.404 35 I CB -0.551 37.123 38.000 -0.544 0.000 1.071 35 I HN 0.347 nan 8.210 nan 0.000 0.419 36 G N 0.251 108.929 108.800 -0.204 0.000 2.459 36 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.217 36 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.217 36 G C 1.577 176.164 174.900 -0.521 0.000 1.183 36 G CA 0.530 45.454 45.100 -0.293 0.000 0.776 36 G HN 0.389 nan 8.290 nan 0.000 0.552 37 Q N -0.967 118.695 119.800 -0.229 0.000 2.224 37 Q HA -0.074 4.264 4.340 -0.002 0.000 0.203 37 Q C 2.171 178.184 176.000 0.022 0.000 0.970 37 Q CA 1.030 56.805 55.803 -0.047 0.000 0.865 37 Q CB -0.178 28.595 28.738 0.058 0.000 0.922 37 Q HN 0.776 nan 8.270 nan 0.000 0.445 38 H N -0.356 118.663 119.070 -0.085 0.000 2.389 38 H HA -0.067 4.487 4.556 -0.003 0.000 0.299 38 H C 1.941 177.227 175.328 -0.070 0.000 1.081 38 H CA 1.137 57.173 56.048 -0.021 0.000 1.345 38 H CB 0.243 30.009 29.762 0.008 0.000 1.393 38 H HN 0.305 nan 8.280 nan 0.000 0.520 39 A N -0.018 122.741 122.820 -0.102 0.000 1.897 39 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 39 A C 1.858 179.382 177.584 -0.100 0.000 1.181 39 A CA 1.308 53.138 52.037 -0.345 0.000 0.620 39 A CB -0.482 17.844 19.000 -1.122 0.000 0.821 39 A HN 0.477 nan 8.150 nan 0.000 0.443 40 H N 0.587 119.672 119.070 0.025 0.000 2.353 40 H HA -0.087 4.468 4.556 -0.002 0.000 0.298 40 H C 2.533 177.938 175.328 0.129 0.000 1.103 40 H CA 1.504 57.633 56.048 0.135 0.000 1.293 40 H CB -0.775 29.098 29.762 0.185 0.000 1.372 40 H HN 0.448 nan 8.280 nan 0.000 0.501 41 S N 0.783 116.680 115.700 0.329 0.000 2.359 41 S HA -0.143 4.326 4.470 -0.002 0.000 0.224 41 S C 1.990 176.707 174.600 0.195 0.000 1.035 41 S CA 1.230 59.659 58.200 0.382 0.000 1.018 41 S CB 0.009 63.420 63.200 0.352 0.000 0.876 41 S HN 0.477 nan 8.310 nan 0.000 0.448 42 E N 0.876 121.163 120.200 0.145 0.000 2.110 42 E HA -0.056 4.292 4.350 -0.002 0.000 0.193 42 E C 2.055 178.638 176.600 -0.028 0.000 0.988 42 E CA 0.759 57.201 56.400 0.070 0.000 0.804 42 E CB -0.312 29.452 29.700 0.106 0.000 0.745 42 E HN 0.529 nan 8.360 nan 0.000 0.458 43 I N 0.376 120.957 120.570 0.019 0.000 2.235 43 I HA -0.194 3.974 4.170 -0.002 0.000 0.241 43 I C 2.439 178.493 176.117 -0.104 0.000 1.085 43 I CA 0.551 61.865 61.300 0.022 0.000 1.378 43 I CB -0.223 37.891 38.000 0.190 0.000 1.076 43 I HN -0.081 nan 8.210 nan 0.000 0.415 44 V N 1.247 121.047 119.914 -0.190 0.000 2.332 44 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 44 V C 2.584 178.379 176.094 -0.499 0.000 1.055 44 V CA 2.182 64.276 62.300 -0.343 0.000 1.038 44 V CB -1.472 30.013 31.823 -0.563 0.000 0.651 44 V HN 0.598 nan 8.190 nan 0.000 0.450 45 G N -0.855 107.369 108.800 -0.961 0.000 2.516 45 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.221 45 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.221 45 G C 1.531 176.076 174.900 -0.592 0.000 1.107 45 G CA 0.999 45.144 45.100 -1.591 0.000 0.747 45 G HN 0.473 nan 8.290 nan 0.000 0.567 46 M N -0.420 118.983 119.600 -0.328 0.000 2.229 46 M HA 0.111 4.589 4.480 -0.002 0.000 0.264 46 M C 2.385 178.631 176.300 -0.090 0.000 1.063 46 M CA 0.827 56.035 55.300 -0.153 0.000 1.114 46 M CB -0.202 32.344 32.600 -0.090 0.000 1.387 46 M HN 0.196 nan 8.290 nan 0.000 0.420 47 L N 0.011 121.174 121.223 -0.100 0.000 2.005 47 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 47 L C -0.387 176.514 176.870 0.052 0.000 1.072 47 L CA 1.227 56.056 54.840 -0.018 0.000 0.744 47 L CB -2.264 39.782 42.059 -0.020 0.000 0.895 47 L HN 0.158 nan 8.230 nan 0.000 0.433 48 P HA -0.183 nan 4.420 nan 0.000 0.216 48 P C 1.243 178.653 177.300 0.184 0.000 1.150 48 P CA 1.504 64.714 63.100 0.183 0.000 0.837 48 P CB 0.126 31.985 31.700 0.266 0.000 0.786 49 E N -0.437 119.825 120.200 0.103 0.000 2.107 49 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 49 E C 2.351 179.037 176.600 0.144 0.000 0.982 49 E CA 1.062 57.525 56.400 0.105 0.000 0.809 49 E CB -0.858 28.859 29.700 0.029 0.000 0.756 49 E HN 0.197 nan 8.360 nan 0.000 0.459 50 G N 0.981 109.836 108.800 0.092 0.000 2.442 50 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.219 50 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.219 50 G C 1.367 176.333 174.900 0.110 0.000 1.141 50 G CA 0.762 45.912 45.100 0.084 0.000 0.763 50 G HN 0.262 nan 8.290 nan 0.000 0.554 51 N N -0.871 117.909 118.700 0.133 0.000 2.322 51 N HA -0.148 4.590 4.740 -0.002 0.000 0.189 51 N C 1.266 176.780 175.510 0.008 0.000 1.012 51 N CA 0.984 54.088 53.050 0.091 0.000 0.880 51 N CB -0.145 38.443 38.487 0.168 0.000 0.967 51 N HN 0.554 nan 8.380 nan 0.000 0.439 52 W N 0.057 121.427 121.300 0.116 0.000 3.008 52 W HA 0.413 5.072 4.660 -0.002 0.000 0.355 52 W C 1.617 178.248 176.519 0.186 0.000 1.095 52 W CA -0.631 56.822 57.345 0.180 0.000 1.738 52 W CB 0.146 29.760 29.460 0.256 0.000 1.091 52 W HN -0.049 nan 8.180 nan 0.000 0.574 53 I N 0.381 121.108 120.570 0.262 0.000 2.099 53 I HA -0.347 3.821 4.170 -0.002 0.000 0.239 53 I C 2.715 178.900 176.117 0.114 0.000 1.066 53 I CA 2.212 63.624 61.300 0.185 0.000 1.324 53 I CB -0.920 37.147 38.000 0.112 0.000 1.037 53 I HN -0.029 nan 8.210 nan 0.000 0.401 54 T N -1.474 113.105 114.554 0.042 0.000 2.962 54 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 54 T C 1.856 176.544 174.700 -0.020 0.000 1.088 54 T CA 0.951 63.049 62.100 -0.003 0.000 1.127 54 T CB -0.269 68.577 68.868 -0.036 0.000 0.883 54 T HN 0.312 nan 8.240 nan 0.000 0.493 55 R N 0.577 121.068 120.500 -0.015 0.000 2.334 55 R HA 0.527 4.865 4.340 -0.002 0.000 0.212 55 R C 0.965 177.354 176.300 0.149 0.000 0.897 55 R CA 0.093 56.181 56.100 -0.019 0.000 1.056 55 R CB 0.204 30.293 30.300 -0.353 0.000 1.046 55 R HN 0.451 nan 8.270 nan 0.000 0.513 56 A N 2.469 125.379 122.820 0.149 0.000 2.540 56 A HA 0.073 4.391 4.320 -0.002 0.000 0.239 56 A C -1.364 176.010 177.584 -0.349 0.000 1.061 56 A CA -0.887 51.050 52.037 -0.167 0.000 0.758 56 A CB 0.114 19.050 19.000 -0.106 0.000 0.991 56 A HN 0.051 nan 8.150 nan 0.000 0.502 57 P HA -0.028 nan 4.420 nan 0.000 0.219 57 P C 0.561 177.690 177.300 -0.285 0.000 1.150 57 P CA 1.784 64.619 63.100 -0.442 0.000 0.814 57 P CB -0.153 31.180 31.700 -0.611 0.000 0.787 58 T N -4.235 110.146 114.554 -0.289 0.000 2.906 58 T HA 0.421 4.770 4.350 -0.002 0.000 0.295 58 T C 1.084 175.725 174.700 -0.098 0.000 1.061 58 T CA -0.864 61.146 62.100 -0.150 0.000 1.000 58 T CB 1.299 70.099 68.868 -0.113 0.000 1.103 58 T HN -0.217 nan 8.240 nan 0.000 0.486 59 L N 0.405 121.597 121.223 -0.052 0.000 2.079 59 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 59 L C 3.091 179.963 176.870 0.003 0.000 1.081 59 L CA 1.436 56.264 54.840 -0.020 0.000 0.752 59 L CB -0.527 41.526 42.059 -0.010 0.000 0.896 59 L HN 0.779 nan 8.230 nan 0.000 0.433 60 R N -0.097 120.404 120.500 0.003 0.000 2.070 60 R HA -0.146 4.193 4.340 -0.002 0.000 0.233 60 R C 2.558 178.891 176.300 0.054 0.000 1.137 60 R CA 1.275 57.393 56.100 0.030 0.000 0.945 60 R CB -0.023 30.291 30.300 0.025 0.000 0.845 60 R HN 0.168 nan 8.270 nan 0.000 0.430 61 R N 0.728 121.248 120.500 0.033 0.000 2.120 61 R HA -0.115 4.223 4.340 -0.002 0.000 0.234 61 R C 2.083 178.470 176.300 0.145 0.000 1.123 61 R CA 1.191 57.354 56.100 0.105 0.000 0.975 61 R CB -0.382 29.938 30.300 0.032 0.000 0.866 61 R HN 0.298 nan 8.270 nan 0.000 0.446 62 K N 0.293 120.727 120.400 0.057 0.000 2.025 62 K HA -0.041 4.278 4.320 -0.002 0.000 0.207 62 K C 1.968 178.631 176.600 0.104 0.000 1.049 62 K CA 1.273 57.609 56.287 0.082 0.000 0.933 62 K CB -0.053 32.462 32.500 0.026 0.000 0.714 62 K HN 0.081 nan 8.250 nan 0.000 0.438 63 A N 1.524 124.395 122.820 0.085 0.000 1.883 63 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 63 A C 2.088 179.750 177.584 0.130 0.000 1.186 63 A CA 1.651 53.744 52.037 0.094 0.000 0.624 63 A CB -0.681 18.368 19.000 0.083 0.000 0.822 63 A HN 0.359 nan 8.150 nan 0.000 0.444 64 I N -0.923 119.738 120.570 0.152 0.000 2.208 64 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 64 I C 2.416 178.626 176.117 0.156 0.000 1.097 64 I CA 1.294 62.709 61.300 0.192 0.000 1.363 64 I CB -0.319 37.785 38.000 0.173 0.000 1.051 64 I HN 0.376 nan 8.210 nan 0.000 0.413 65 L N 0.493 121.808 121.223 0.154 0.000 2.093 65 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 65 L C 2.230 179.139 176.870 0.065 0.000 1.085 65 L CA 1.702 56.614 54.840 0.120 0.000 0.755 65 L CB -0.536 41.657 42.059 0.224 0.000 0.904 65 L HN 0.145 nan 8.230 nan 0.000 0.435 66 L N -0.926 120.346 121.223 0.082 0.000 2.046 66 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 66 L C 2.617 179.510 176.870 0.038 0.000 1.077 66 L CA 1.160 56.033 54.840 0.056 0.000 0.747 66 L CB -0.672 41.425 42.059 0.062 0.000 0.896 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 A N 0.149 123.017 122.820 0.079 0.000 1.873 67 A HA -0.320 3.998 4.320 -0.002 0.000 0.218 67 A C 2.343 179.901 177.584 -0.042 0.000 1.193 67 A CA 2.321 54.431 52.037 0.121 0.000 0.629 67 A CB -0.583 18.611 19.000 0.324 0.000 0.826 67 A HN 0.360 nan 8.150 nan 0.000 0.447 68 K N -0.574 119.654 120.400 -0.287 0.000 2.063 68 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 68 K C 1.740 178.184 176.600 -0.260 0.000 1.048 68 K CA 1.812 57.719 56.287 -0.634 0.000 0.928 68 K CB -0.271 31.922 32.500 -0.513 0.000 0.713 68 K HN 0.236 nan 8.250 nan 0.000 0.442 69 V N 1.439 121.276 119.914 -0.129 0.000 2.548 69 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 69 V C 2.495 178.546 176.094 -0.072 0.000 1.055 69 V CA 1.936 64.189 62.300 -0.078 0.000 1.065 69 V CB -0.416 31.387 31.823 -0.033 0.000 0.681 69 V HN 0.517 nan 8.190 nan 0.000 0.462 70 Q N 0.315 120.080 119.800 -0.057 0.000 2.084 70 Q HA -0.264 4.074 4.340 -0.002 0.000 0.202 70 Q C 1.671 177.612 176.000 -0.099 0.000 0.978 70 Q CA 2.267 58.041 55.803 -0.048 0.000 0.844 70 Q CB -0.190 28.542 28.738 -0.010 0.000 0.898 70 Q HN 0.560 nan 8.270 nan 0.000 0.426 71 D N 0.289 120.610 120.400 -0.133 0.000 2.224 71 D HA -0.097 4.542 4.640 -0.002 0.000 0.205 71 D C 1.422 177.390 176.300 -0.552 0.000 0.965 71 D CA 0.921 54.742 54.000 -0.297 0.000 0.852 71 D CB 0.038 40.781 40.800 -0.096 0.000 0.947 71 D HN 0.454 nan 8.370 nan 0.000 0.494 72 E N 0.377 120.434 120.200 -0.239 0.000 2.046 72 E HA -0.053 4.295 4.350 -0.002 0.000 0.190 72 E C 2.108 178.664 176.600 -0.073 0.000 0.982 72 E CA 0.761 57.100 56.400 -0.102 0.000 0.800 72 E CB 0.019 29.692 29.700 -0.046 0.000 0.756 72 E HN 0.173 nan 8.360 nan 0.000 0.449 73 A N 1.236 124.012 122.820 -0.074 0.000 1.883 73 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 73 A C 2.423 179.993 177.584 -0.023 0.000 1.186 73 A CA 1.967 53.989 52.037 -0.026 0.000 0.624 73 A CB -1.378 17.610 19.000 -0.021 0.000 0.822 73 A HN 0.386 nan 8.150 nan 0.000 0.444 74 G N -1.002 107.743 108.800 -0.090 0.000 2.446 74 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 74 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 74 G C 1.357 176.271 174.900 0.022 0.000 1.168 74 G CA 1.272 46.334 45.100 -0.065 0.000 0.771 74 G HN 0.819 nan 8.290 nan 0.000 0.551 75 H N -0.031 119.059 119.070 0.034 0.000 2.457 75 H HA 0.034 4.589 4.556 -0.002 0.000 0.294 75 H C 2.843 178.162 175.328 -0.015 0.000 1.064 75 H CA 0.161 56.222 56.048 0.020 0.000 1.330 75 H CB 0.080 29.866 29.762 0.040 0.000 1.395 75 H HN 0.417 nan 8.280 nan 0.000 0.541 76 G N 0.966 109.819 108.800 0.089 0.000 2.433 76 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.216 76 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.216 76 G C 1.602 176.483 174.900 -0.033 0.000 1.186 76 G CA 0.609 45.691 45.100 -0.030 0.000 0.779 76 G HN 0.230 nan 8.290 nan 0.000 0.543 77 L N -0.172 121.114 121.223 0.104 0.000 2.046 77 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 77 L C 3.220 180.162 176.870 0.120 0.000 1.077 77 L CA 1.869 56.809 54.840 0.166 0.000 0.747 77 L CB -1.019 41.109 42.059 0.114 0.000 0.896 77 L HN 0.424 nan 8.230 nan 0.000 0.432 78 Y N 0.057 120.407 120.300 0.083 0.000 2.181 78 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 78 Y C 2.328 178.249 175.900 0.035 0.000 1.146 78 Y CA 2.063 60.204 58.100 0.068 0.000 1.164 78 Y CB -0.922 37.587 38.460 0.081 0.000 0.982 78 Y HN 0.118 nan 8.280 nan 0.000 0.515 79 L N -1.643 119.564 121.223 -0.026 0.000 2.141 79 L HA -0.161 4.177 4.340 -0.002 0.000 0.209 79 L C 2.461 179.275 176.870 -0.094 0.000 1.094 79 L CA 1.262 56.039 54.840 -0.105 0.000 0.763 79 L CB -0.560 41.379 42.059 -0.199 0.000 0.908 79 L HN 0.543 nan 8.230 nan 0.000 0.437 80 Y N -0.411 119.897 120.300 0.013 0.000 2.242 80 Y HA -0.173 4.375 4.550 -0.002 0.000 0.291 80 Y C 2.921 178.825 175.900 0.007 0.000 1.137 80 Y CA 0.909 59.012 58.100 0.005 0.000 1.181 80 Y CB -0.712 37.758 38.460 0.016 0.000 0.989 80 Y HN 0.075 nan 8.280 nan 0.000 0.527 81 S N -0.090 115.710 115.700 0.166 0.000 2.351 81 S HA -0.278 4.191 4.470 -0.002 0.000 0.220 81 S C 2.405 177.056 174.600 0.085 0.000 1.035 81 S CA 1.368 59.629 58.200 0.103 0.000 1.031 81 S CB -0.825 62.421 63.200 0.077 0.000 0.928 81 S HN 0.520 nan 8.310 nan 0.000 0.433 82 A N 1.571 124.433 122.820 0.070 0.000 1.917 82 A HA -0.068 4.251 4.320 -0.002 0.000 0.219 82 A C 2.355 179.991 177.584 0.088 0.000 1.182 82 A CA 2.093 54.176 52.037 0.077 0.000 0.633 82 A CB -1.266 17.774 19.000 0.067 0.000 0.819 82 A HN 0.563 nan 8.150 nan 0.000 0.448 83 A N -0.346 122.504 122.820 0.050 0.000 1.873 83 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 83 A C 1.918 179.534 177.584 0.053 0.000 1.193 83 A CA 1.798 53.854 52.037 0.033 0.000 0.629 83 A CB -0.662 18.382 19.000 0.073 0.000 0.826 83 A HN 0.647 nan 8.150 nan 0.000 0.447 84 E N -0.711 119.535 120.200 0.077 0.000 2.265 84 E HA -0.130 4.218 4.350 -0.002 0.000 0.196 84 E C 1.988 178.622 176.600 0.056 0.000 0.996 84 E CA 1.283 57.718 56.400 0.057 0.000 0.832 84 E CB -0.319 29.414 29.700 0.055 0.000 0.756 84 E HN 0.871 nan 8.360 nan 0.000 0.491 85 T N -1.259 113.344 114.554 0.082 0.000 3.098 85 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 85 T C 1.490 176.255 174.700 0.109 0.000 1.145 85 T CA 0.576 62.739 62.100 0.105 0.000 1.092 85 T CB -0.075 68.878 68.868 0.142 0.000 0.908 85 T HN 0.077 nan 8.240 nan 0.000 0.526 86 L N 0.043 121.301 121.223 0.059 0.000 2.728 86 L HA 0.503 4.841 4.340 -0.002 0.000 0.238 86 L C 1.930 178.783 176.870 -0.028 0.000 1.143 86 L CA 0.279 55.112 54.840 -0.012 0.000 0.937 86 L CB 0.187 42.180 42.059 -0.109 0.000 1.225 86 L HN 0.534 nan 8.230 nan 0.000 0.507 87 G N -0.445 108.354 108.800 -0.002 0.000 2.218 87 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.216 87 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.216 87 G C 0.464 175.361 174.900 -0.005 0.000 0.994 87 G CA -0.095 45.001 45.100 -0.006 0.000 0.637 87 G HN 0.387 nan 8.290 nan 0.000 0.505 88 C N 0.618 119.915 119.300 -0.005 0.000 2.563 88 C HA 0.912 5.370 4.460 -0.002 0.000 0.358 88 C C 1.052 176.048 174.990 0.009 0.000 1.336 88 C CA -0.147 58.872 59.018 0.001 0.000 2.454 88 C CB 0.884 28.626 27.740 0.002 0.000 2.448 88 C HN 1.886 nan 8.230 nan 0.000 0.670 89 A N 1.229 124.052 122.820 0.006 0.000 2.317 89 A HA 0.568 4.887 4.320 -0.002 0.000 0.327 89 A C 1.280 178.852 177.584 -0.021 0.000 1.178 89 A CA -0.705 51.330 52.037 -0.003 0.000 0.817 89 A CB 0.444 19.442 19.000 -0.003 0.000 1.189 89 A HN 1.071 nan 8.150 nan 0.000 0.489 90 R N 1.193 121.657 120.500 -0.061 0.000 2.097 90 R HA -0.199 4.140 4.340 -0.002 0.000 0.236 90 R C 1.835 178.015 176.300 -0.200 0.000 1.135 90 R CA 2.336 58.319 56.100 -0.196 0.000 0.934 90 R CB -0.189 29.954 30.300 -0.261 0.000 0.846 90 R HN 0.902 nan 8.270 nan 0.000 0.431 91 E N 0.611 120.733 120.200 -0.129 0.000 2.118 91 E HA -0.240 4.108 4.350 -0.002 0.000 0.195 91 E C 1.513 178.088 176.600 -0.041 0.000 0.992 91 E CA 1.780 58.130 56.400 -0.083 0.000 0.804 91 E CB -0.698 29.001 29.700 -0.002 0.000 0.741 91 E HN 0.485 nan 8.360 nan 0.000 0.458 92 D N 1.670 122.058 120.400 -0.020 0.000 2.092 92 D HA -0.163 4.475 4.640 -0.002 0.000 0.193 92 D C 2.278 178.579 176.300 0.002 0.000 0.994 92 D CA 2.318 56.313 54.000 -0.007 0.000 0.828 92 D CB -0.230 40.571 40.800 0.002 0.000 0.963 92 D HN 0.446 nan 8.370 nan 0.000 0.450 93 I N -2.209 118.385 120.570 0.040 0.000 2.617 93 I HA -0.048 4.120 4.170 -0.002 0.000 0.256 93 I C 2.135 178.345 176.117 0.155 0.000 1.167 93 I CA 0.596 61.968 61.300 0.121 0.000 1.469 93 I CB -0.634 37.476 38.000 0.184 0.000 1.098 93 I HN -0.015 nan 8.210 nan 0.000 0.436 94 Y N 1.980 122.246 120.300 -0.056 0.000 2.181 94 Y HA -0.262 4.287 4.550 -0.003 0.000 0.288 94 Y C 2.703 178.402 175.900 -0.335 0.000 1.146 94 Y CA 2.068 60.051 58.100 -0.195 0.000 1.164 94 Y CB -0.260 37.984 38.460 -0.359 0.000 0.982 94 Y HN 0.232 nan 8.280 nan 0.000 0.515 95 Q N 0.713 120.355 119.800 -0.264 0.000 2.170 95 Q HA -0.162 4.176 4.340 -0.002 0.000 0.203 95 Q C 1.958 177.807 176.000 -0.251 0.000 0.976 95 Q CA 1.800 57.415 55.803 -0.313 0.000 0.858 95 Q CB -0.103 28.532 28.738 -0.172 0.000 0.907 95 Q HN 0.431 nan 8.270 nan 0.000 0.433 96 K N -0.779 119.518 120.400 -0.172 0.000 2.103 96 K HA -0.071 4.247 4.320 -0.002 0.000 0.204 96 K C 1.971 178.460 176.600 -0.185 0.000 1.052 96 K CA 1.034 57.250 56.287 -0.118 0.000 0.945 96 K CB -0.186 32.300 32.500 -0.025 0.000 0.722 96 K HN 0.299 nan 8.250 nan 0.000 0.443 97 M N 1.383 120.775 119.600 -0.347 0.000 2.065 97 M HA -0.185 4.293 4.480 -0.002 0.000 0.259 97 M C 1.960 178.031 176.300 -0.382 0.000 1.069 97 M CA 1.732 56.733 55.300 -0.498 0.000 1.110 97 M CB -0.446 31.495 32.600 -1.097 0.000 1.328 97 M HN 0.141 nan 8.290 nan 0.000 0.405 98 L N -0.107 120.820 121.223 -0.493 0.000 2.079 98 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 98 L C 1.873 178.625 176.870 -0.198 0.000 1.081 98 L CA 1.304 55.927 54.840 -0.362 0.000 0.752 98 L CB -1.008 40.792 42.059 -0.432 0.000 0.896 98 L HN 0.269 nan 8.230 nan 0.000 0.433 99 D N -0.248 120.048 120.400 -0.173 0.000 2.317 99 D HA 0.004 4.642 4.640 -0.002 0.000 0.211 99 D C 1.699 177.956 176.300 -0.072 0.000 0.966 99 D CA 1.160 55.100 54.000 -0.099 0.000 0.876 99 D CB 0.242 40.993 40.800 -0.082 0.000 0.927 99 D HN 0.412 nan 8.370 nan 0.000 0.519 100 G N 0.882 109.635 108.800 -0.078 0.000 2.141 100 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.242 100 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.242 100 G C 1.178 176.055 174.900 -0.038 0.000 0.982 100 G CA 0.243 45.318 45.100 -0.042 0.000 0.662 100 G HN 0.330 nan 8.290 nan 0.000 0.527 101 R N -0.941 119.534 120.500 -0.042 0.000 2.236 101 R HA 0.336 4.674 4.340 -0.002 0.000 0.208 101 R C 1.305 177.602 176.300 -0.005 0.000 1.036 101 R CA 0.721 56.806 56.100 -0.025 0.000 1.001 101 R CB 0.087 30.372 30.300 -0.025 0.000 0.896 101 R HN 0.472 nan 8.270 nan 0.000 0.464 102 M N 0.061 119.665 119.600 0.005 0.000 2.598 102 M HA 0.298 4.776 4.480 -0.002 0.000 0.317 102 M C -0.467 175.878 176.300 0.075 0.000 1.179 102 M CA -0.641 54.699 55.300 0.067 0.000 0.936 102 M CB 2.549 35.253 32.600 0.175 0.000 1.713 102 M HN -0.227 nan 8.290 nan 0.000 0.460 103 K N 0.568 121.023 120.400 0.092 0.000 2.148 103 K HA 0.599 4.918 4.320 -0.002 0.000 0.239 103 K C -1.358 175.357 176.600 0.191 0.000 1.018 103 K CA -0.468 55.833 56.287 0.023 0.000 0.923 103 K CB 1.064 33.530 32.500 -0.058 0.000 1.117 103 K HN 0.572 nan 8.250 nan 0.000 0.477 104 Y N -3.158 117.194 120.300 0.087 0.000 2.644 104 Y HA 0.402 4.951 4.550 -0.002 0.000 0.338 104 Y C -0.280 175.678 175.900 0.097 0.000 1.119 104 Y CA -1.475 56.708 58.100 0.139 0.000 1.060 104 Y CB 0.870 39.440 38.460 0.184 0.000 1.294 104 Y HN 0.452 nan 8.280 nan 0.000 0.472 105 S N 1.049 116.883 115.700 0.223 0.000 2.563 105 S HA 0.007 4.476 4.470 -0.002 0.000 0.294 105 S C 1.373 175.905 174.600 -0.113 0.000 1.279 105 S CA 0.344 58.533 58.200 -0.018 0.000 1.069 105 S CB 0.056 63.179 63.200 -0.130 0.000 0.828 105 S HN 1.039 nan 8.310 nan 0.000 0.497 106 S N 5.216 120.825 115.700 -0.152 0.000 2.402 106 S HA -0.201 4.267 4.470 -0.002 0.000 0.233 106 S C 1.725 176.334 174.600 0.015 0.000 1.030 106 S CA 1.399 59.540 58.200 -0.099 0.000 1.003 106 S CB -0.584 62.607 63.200 -0.015 0.000 0.813 106 S HN 0.762 nan 8.310 nan 0.000 0.477 107 I N 1.114 121.580 120.570 -0.173 0.000 2.335 107 I HA -0.016 4.152 4.170 -0.002 0.000 0.251 107 I C 1.090 177.199 176.117 -0.014 0.000 1.129 107 I CA 0.802 61.961 61.300 -0.235 0.000 1.402 107 I CB -0.605 37.061 38.000 -0.557 0.000 1.069 107 I HN 0.269 nan 8.210 nan 0.000 0.424 108 F N 0.368 120.495 119.950 0.294 0.000 2.804 108 F HA 0.143 4.668 4.527 -0.002 0.000 0.303 108 F C 1.599 177.587 175.800 0.312 0.000 1.154 108 F CA 0.073 58.258 58.000 0.308 0.000 1.401 108 F CB -1.120 38.040 39.000 0.266 0.000 1.106 108 F HN 0.134 nan 8.300 nan 0.000 0.568 109 N N -0.505 118.430 118.700 0.392 0.000 2.314 109 N HA -0.009 4.730 4.740 -0.002 0.000 0.200 109 N C -0.541 174.929 175.510 -0.068 0.000 1.135 109 N CA 0.259 53.398 53.050 0.147 0.000 0.835 109 N CB 0.053 38.529 38.487 -0.018 0.000 0.989 109 N HN 0.267 nan 8.380 nan 0.000 0.478 110 Y N 1.033 121.398 120.300 0.109 0.000 2.420 110 Y HA 0.435 4.983 4.550 -0.002 0.000 0.334 110 Y C -1.962 174.032 175.900 0.156 0.000 1.094 110 Y CA -2.171 55.951 58.100 0.037 0.000 1.126 110 Y CB 1.505 39.870 38.460 -0.160 0.000 1.217 110 Y HN -0.040 nan 8.280 nan 0.000 0.462 111 P HA 0.188 nan 4.420 nan 0.000 0.293 111 P C -0.943 176.585 177.300 0.379 0.000 1.291 111 P CA -0.853 62.414 63.100 0.279 0.000 0.867 111 P CB 1.372 33.183 31.700 0.186 0.000 1.074 112 T N -0.068 114.721 114.554 0.393 0.000 2.782 112 T HA 0.320 4.669 4.350 -0.002 0.000 0.298 112 T C 0.936 175.937 174.700 0.502 0.000 0.944 112 T CA -0.480 61.861 62.100 0.402 0.000 1.001 112 T CB -0.690 68.409 68.868 0.385 0.000 0.932 112 T HN 0.228 nan 8.240 nan 0.000 0.524 113 L N 2.191 123.635 121.223 0.369 0.000 2.607 113 L HA 0.291 4.629 4.340 -0.002 0.000 0.228 113 L C 1.259 178.359 176.870 0.382 0.000 1.123 113 L CA -0.321 54.743 54.840 0.372 0.000 0.890 113 L CB -0.187 42.022 42.059 0.249 0.000 1.103 113 L HN 0.842 nan 8.230 nan 0.000 0.468 114 S N -2.571 113.218 115.700 0.149 0.000 2.656 114 S HA 0.116 4.585 4.470 -0.002 0.000 0.273 114 S C -0.069 173.957 174.600 -0.957 0.000 1.168 114 S CA -0.889 57.256 58.200 -0.092 0.000 0.817 114 S CB 0.647 63.847 63.200 -0.000 0.000 1.146 114 S HN 0.265 nan 8.310 nan 0.000 0.475 115 W N 1.182 121.802 121.300 -1.134 0.000 2.402 115 W HA 0.023 4.681 4.660 -0.003 0.000 0.286 115 W C 1.788 177.976 176.519 -0.551 0.000 1.221 115 W CA 1.397 58.096 57.345 -1.076 0.000 1.257 115 W CB -0.669 28.482 29.460 -0.514 0.000 1.120 115 W HN 0.909 nan 8.180 nan 0.000 0.551 116 A N 1.327 123.858 122.820 -0.482 0.000 1.908 116 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 116 A C 1.523 178.816 177.584 -0.484 0.000 1.181 116 A CA 2.327 54.114 52.037 -0.417 0.000 0.627 116 A CB -1.133 17.776 19.000 -0.152 0.000 0.818 116 A HN 0.286 nan 8.150 nan 0.000 0.445 117 D N 0.206 120.341 120.400 -0.442 0.000 2.149 117 D HA -0.196 4.443 4.640 -0.002 0.000 0.194 117 D C 1.754 177.680 176.300 -0.623 0.000 1.001 117 D CA 1.480 55.213 54.000 -0.445 0.000 0.849 117 D CB -0.265 40.398 40.800 -0.228 0.000 0.939 117 D HN 0.406 nan 8.370 nan 0.000 0.449 118 I N 0.548 120.650 120.570 -0.779 0.000 2.179 118 I HA -0.125 4.043 4.170 -0.002 0.000 0.242 118 I C 2.585 178.326 176.117 -0.628 0.000 1.088 118 I CA 1.437 62.295 61.300 -0.736 0.000 1.357 118 I CB -1.639 35.759 38.000 -1.003 0.000 1.051 118 I HN 0.048 nan 8.210 nan 0.000 0.409 119 G N 0.802 109.163 108.800 -0.733 0.000 2.446 119 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.217 119 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.217 119 G C 1.860 176.666 174.900 -0.156 0.000 1.168 119 G CA 0.995 45.857 45.100 -0.396 0.000 0.771 119 G HN 0.275 nan 8.290 nan 0.000 0.551 120 V N 1.041 120.834 119.914 -0.202 0.000 2.427 120 V HA -0.099 4.019 4.120 -0.002 0.000 0.248 120 V C 2.786 178.731 176.094 -0.248 0.000 1.051 120 V CA 1.300 63.546 62.300 -0.090 0.000 1.048 120 V CB -0.321 31.408 31.823 -0.157 0.000 0.666 120 V HN 0.394 nan 8.190 nan 0.000 0.456 121 I N 0.808 121.109 120.570 -0.448 0.000 2.163 121 I HA -0.214 3.955 4.170 -0.002 0.000 0.243 121 I C 2.612 178.652 176.117 -0.129 0.000 1.085 121 I CA 1.885 62.977 61.300 -0.347 0.000 1.347 121 I CB -0.990 36.817 38.000 -0.322 0.000 1.044 121 I HN 0.423 nan 8.210 nan 0.000 0.408 122 G N -0.215 108.532 108.800 -0.088 0.000 2.462 122 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.220 122 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.220 122 G C 1.300 176.295 174.900 0.158 0.000 1.121 122 G CA 0.708 45.822 45.100 0.024 0.000 0.758 122 G HN 0.538 nan 8.290 nan 0.000 0.559 123 W N 0.500 121.786 121.300 -0.024 0.000 2.726 123 W HA 0.321 4.979 4.660 -0.003 0.000 0.285 123 W C 2.095 178.672 176.519 0.098 0.000 1.110 123 W CA 0.504 57.895 57.345 0.076 0.000 1.579 123 W CB -0.458 29.082 29.460 0.133 0.000 1.118 123 W HN 0.055 nan 8.180 nan 0.000 0.556 124 L N 0.256 121.308 121.223 -0.284 0.000 2.127 124 L HA -0.065 4.274 4.340 -0.002 0.000 0.203 124 L C 2.153 178.917 176.870 -0.177 0.000 1.080 124 L CA 0.831 55.472 54.840 -0.332 0.000 0.768 124 L CB -1.217 40.617 42.059 -0.374 0.000 0.924 124 L HN -0.185 nan 8.230 nan 0.000 0.444 125 V N -0.127 119.672 119.914 -0.193 0.000 2.407 125 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 125 V C 1.862 177.862 176.094 -0.156 0.000 1.041 125 V CA 1.773 63.937 62.300 -0.226 0.000 1.040 125 V CB -0.403 31.311 31.823 -0.183 0.000 0.671 125 V HN 0.335 nan 8.190 nan 0.000 0.455 126 D N 0.741 121.114 120.400 -0.044 0.000 2.144 126 D HA -0.073 4.565 4.640 -0.002 0.000 0.200 126 D C 2.220 178.532 176.300 0.019 0.000 0.978 126 D CA 1.392 55.404 54.000 0.020 0.000 0.833 126 D CB -0.480 40.372 40.800 0.086 0.000 0.961 126 D HN 0.408 nan 8.370 nan 0.000 0.470 127 G N 0.517 109.345 108.800 0.046 0.000 2.440 127 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 127 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 127 G C 1.643 176.604 174.900 0.102 0.000 1.154 127 G CA 1.046 46.224 45.100 0.129 0.000 0.767 127 G HN 0.376 nan 8.290 nan 0.000 0.552 128 A N 0.799 123.499 122.820 -0.199 0.000 1.968 128 A HA 0.417 4.736 4.320 -0.002 0.000 0.217 128 A C 2.727 180.058 177.584 -0.420 0.000 1.169 128 A CA 1.923 53.590 52.037 -0.617 0.000 0.638 128 A CB -0.501 17.723 19.000 -1.294 0.000 0.812 128 A HN 0.711 nan 8.150 nan 0.000 0.446 129 A N -0.265 122.389 122.820 -0.277 0.000 1.929 129 A HA 0.056 4.374 4.320 -0.002 0.000 0.216 129 A C 2.060 179.626 177.584 -0.030 0.000 1.176 129 A CA 1.249 53.187 52.037 -0.165 0.000 0.628 129 A CB -0.450 18.503 19.000 -0.077 0.000 0.816 129 A HN 0.457 nan 8.150 nan 0.000 0.444 130 I N -0.779 119.798 120.570 0.011 0.000 2.233 130 I HA -0.179 3.989 4.170 -0.002 0.000 0.243 130 I C 2.366 178.522 176.117 0.065 0.000 1.093 130 I CA 0.838 62.167 61.300 0.049 0.000 1.380 130 I CB -0.196 37.841 38.000 0.063 0.000 1.067 130 I HN 0.138 nan 8.210 nan 0.000 0.413 131 V N 1.403 121.382 119.914 0.108 0.000 2.282 131 V HA -0.375 3.743 4.120 -0.002 0.000 0.249 131 V C 2.315 178.486 176.094 0.129 0.000 1.057 131 V CA 2.432 64.811 62.300 0.132 0.000 1.032 131 V CB -0.895 31.072 31.823 0.241 0.000 0.645 131 V HN 0.584 nan 8.190 nan 0.000 0.447 132 N N -0.382 118.427 118.700 0.182 0.000 2.188 132 N HA -0.206 4.532 4.740 -0.002 0.000 0.184 132 N C 1.910 177.478 175.510 0.097 0.000 1.018 132 N CA 1.683 54.831 53.050 0.163 0.000 0.858 132 N CB 0.041 38.581 38.487 0.088 0.000 0.989 132 N HN 0.624 nan 8.380 nan 0.000 0.426 133 Q N -0.068 119.775 119.800 0.072 0.000 2.187 133 Q HA 0.031 4.369 4.340 -0.002 0.000 0.199 133 Q C 2.223 178.227 176.000 0.007 0.000 0.957 133 Q CA 0.550 56.380 55.803 0.046 0.000 0.857 133 Q CB 0.297 29.065 28.738 0.050 0.000 0.929 133 Q HN 0.144 nan 8.270 nan 0.000 0.453 134 V N 0.985 120.910 119.914 0.019 0.000 2.295 134 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 134 V C 2.185 178.293 176.094 0.023 0.000 1.049 134 V CA 1.966 64.272 62.300 0.010 0.000 1.024 134 V CB -0.812 31.015 31.823 0.006 0.000 0.648 134 V HN 0.415 nan 8.190 nan 0.000 0.447 135 A N -1.028 121.814 122.820 0.036 0.000 2.125 135 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 135 A C 2.076 179.735 177.584 0.126 0.000 1.156 135 A CA 1.302 53.406 52.037 0.113 0.000 0.671 135 A CB -0.419 18.647 19.000 0.110 0.000 0.794 135 A HN 0.537 nan 8.150 nan 0.000 0.459 136 L N -1.380 119.865 121.223 0.036 0.000 2.567 136 L HA -0.043 4.295 4.340 -0.002 0.000 0.225 136 L C 1.863 178.666 176.870 -0.111 0.000 1.119 136 L CA -0.072 54.734 54.840 -0.057 0.000 0.871 136 L CB -0.231 41.730 42.059 -0.163 0.000 1.036 136 L HN 0.444 nan 8.230 nan 0.000 0.459 137 C N 0.059 119.329 119.300 -0.051 0.000 2.419 137 C HA -0.084 4.375 4.460 -0.002 0.000 0.281 137 C C 2.148 177.123 174.990 -0.024 0.000 1.336 137 C CA 0.490 59.477 59.018 -0.051 0.000 1.770 137 C CB -0.850 26.878 27.740 -0.020 0.000 1.929 137 C HN 0.394 nan 8.230 nan 0.000 0.509 138 R N 0.522 121.029 120.500 0.013 0.000 2.586 138 R HA 0.135 4.473 4.340 -0.002 0.000 0.306 138 R C 0.570 176.892 176.300 0.038 0.000 1.079 138 R CA -0.006 56.112 56.100 0.030 0.000 1.083 138 R CB -0.619 29.714 30.300 0.054 0.000 1.306 138 R HN 0.413 nan 8.270 nan 0.000 0.567 139 T N 0.283 114.847 114.554 0.017 0.000 2.900 139 T HA -0.005 4.343 4.350 -0.002 0.000 0.307 139 T C 1.638 176.414 174.700 0.128 0.000 1.065 139 T CA 0.391 62.531 62.100 0.067 0.000 1.105 139 T CB 0.848 69.725 68.868 0.015 0.000 0.979 139 T HN 0.422 nan 8.240 nan 0.000 0.544 140 S N 3.415 119.238 115.700 0.205 0.000 2.399 140 S HA -0.092 4.376 4.470 -0.002 0.000 0.231 140 S C 0.711 175.490 174.600 0.299 0.000 1.022 140 S CA 0.420 58.755 58.200 0.225 0.000 0.983 140 S CB -0.471 62.900 63.200 0.285 0.000 0.803 140 S HN 0.730 nan 8.310 nan 0.000 0.480 141 Y N 2.721 123.152 120.300 0.218 0.000 2.316 141 Y HA 0.594 5.142 4.550 -0.003 0.000 0.331 141 Y C 1.370 177.361 175.900 0.152 0.000 1.083 141 Y CA -0.920 57.309 58.100 0.215 0.000 1.206 141 Y CB 0.859 39.459 38.460 0.232 0.000 1.195 141 Y HN 0.066 nan 8.280 nan 0.000 0.497 142 G N 5.505 114.125 108.800 -0.301 0.000 2.434 142 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.214 142 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.214 142 G C -0.913 173.812 174.900 -0.291 0.000 1.202 142 G CA 0.472 45.421 45.100 -0.252 0.000 0.788 142 G HN 0.589 nan 8.290 nan 0.000 0.539 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 1.406 178.692 177.300 -0.023 0.000 1.150 143 P CA 0.830 63.772 63.100 -0.262 0.000 0.837 143 P CB -0.069 31.448 31.700 -0.306 0.000 0.786 144 Y N 0.928 121.164 120.300 -0.107 0.000 2.089 144 Y HA -0.127 4.422 4.550 -0.002 0.000 0.282 144 Y C 2.471 178.358 175.900 -0.022 0.000 1.139 144 Y CA 1.110 59.225 58.100 0.025 0.000 1.123 144 Y CB -1.373 37.196 38.460 0.181 0.000 0.980 144 Y HN -0.128 nan 8.280 nan 0.000 0.493 145 A N 0.442 123.261 122.820 -0.002 0.000 1.948 145 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 145 A C 2.413 179.950 177.584 -0.078 0.000 1.177 145 A CA 1.985 53.961 52.037 -0.101 0.000 0.636 145 A CB -0.629 18.344 19.000 -0.046 0.000 0.815 145 A HN 0.533 nan 8.150 nan 0.000 0.449 146 R N -0.975 119.494 120.500 -0.051 0.000 2.090 146 R HA 0.034 4.372 4.340 -0.002 0.000 0.228 146 R C 2.536 178.814 176.300 -0.036 0.000 1.110 146 R CA 0.964 57.038 56.100 -0.043 0.000 0.973 146 R CB -0.391 29.883 30.300 -0.043 0.000 0.869 146 R HN 0.515 nan 8.270 nan 0.000 0.440 147 A N 1.193 124.001 122.820 -0.020 0.000 1.908 147 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 147 A C 2.100 179.641 177.584 -0.071 0.000 1.181 147 A CA 1.301 53.327 52.037 -0.018 0.000 0.627 147 A CB -0.314 18.707 19.000 0.035 0.000 0.818 147 A HN 0.112 nan 8.150 nan 0.000 0.445 148 M N -0.509 119.025 119.600 -0.111 0.000 2.202 148 M HA -0.093 4.386 4.480 -0.002 0.000 0.262 148 M C 2.146 178.387 176.300 -0.099 0.000 1.063 148 M CA 1.102 56.312 55.300 -0.151 0.000 1.097 148 M CB -1.247 31.214 32.600 -0.233 0.000 1.382 148 M HN 0.261 nan 8.290 nan 0.000 0.413 149 V N 0.006 119.876 119.914 -0.073 0.000 2.283 149 V HA -0.243 3.875 4.120 -0.002 0.000 0.243 149 V C 2.448 178.517 176.094 -0.041 0.000 1.039 149 V CA 1.732 64.004 62.300 -0.047 0.000 1.016 149 V CB -0.602 31.201 31.823 -0.034 0.000 0.650 149 V HN 0.421 nan 8.190 nan 0.000 0.449 150 K N -0.004 120.371 120.400 -0.040 0.000 2.044 150 K HA -0.205 4.114 4.320 -0.002 0.000 0.210 150 K C 2.001 178.568 176.600 -0.056 0.000 1.049 150 K CA 1.970 58.241 56.287 -0.027 0.000 0.927 150 K CB -0.285 32.209 32.500 -0.010 0.000 0.713 150 K HN 0.412 nan 8.250 nan 0.000 0.443 151 I N 0.326 120.816 120.570 -0.133 0.000 2.133 151 I HA -0.356 3.812 4.170 -0.002 0.000 0.238 151 I C 2.406 178.432 176.117 -0.152 0.000 1.074 151 I CA 1.075 62.202 61.300 -0.288 0.000 1.342 151 I CB -0.345 37.442 38.000 -0.355 0.000 1.053 151 I HN 0.334 nan 8.210 nan 0.000 0.404 152 C N 0.749 120.000 119.300 -0.081 0.000 2.398 152 C HA -0.221 4.237 4.460 -0.002 0.000 0.279 152 C C 2.824 177.821 174.990 0.012 0.000 1.250 152 C CA 0.985 59.991 59.018 -0.020 0.000 1.786 152 C CB -1.079 26.653 27.740 -0.012 0.000 2.018 152 C HN 0.422 nan 8.230 nan 0.000 0.494 153 K N 0.591 120.994 120.400 0.005 0.000 2.026 153 K HA -0.156 4.162 4.320 -0.002 0.000 0.208 153 K C 1.973 178.611 176.600 0.063 0.000 1.048 153 K CA 1.571 57.874 56.287 0.027 0.000 0.929 153 K CB -0.140 32.367 32.500 0.012 0.000 0.713 153 K HN 0.604 nan 8.250 nan 0.000 0.439 154 E N 0.250 120.499 120.200 0.082 0.000 2.028 154 E HA -0.141 4.208 4.350 -0.002 0.000 0.190 154 E C 1.997 178.754 176.600 0.263 0.000 0.984 154 E CA 0.852 57.359 56.400 0.179 0.000 0.800 154 E CB 0.020 29.906 29.700 0.309 0.000 0.758 154 E HN 0.316 nan 8.360 nan 0.000 0.448 155 E N 0.598 120.935 120.200 0.228 0.000 2.204 155 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 155 E C 2.126 178.858 176.600 0.220 0.000 0.990 155 E CA 1.290 57.854 56.400 0.274 0.000 0.821 155 E CB 0.023 29.820 29.700 0.161 0.000 0.750 155 E HN 0.185 nan 8.360 nan 0.000 0.477 156 S N -0.035 115.759 115.700 0.158 0.000 2.496 156 S HA -0.094 4.375 4.470 -0.002 0.000 0.224 156 S C 1.733 176.409 174.600 0.128 0.000 0.996 156 S CA 0.003 58.278 58.200 0.124 0.000 0.927 156 S CB -0.300 62.952 63.200 0.086 0.000 0.774 156 S HN 0.302 nan 8.310 nan 0.000 0.524 157 F N 3.473 123.414 119.950 -0.014 0.000 2.102 157 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 157 F C 2.484 178.230 175.800 -0.090 0.000 1.105 157 F CA 1.875 59.820 58.000 -0.092 0.000 1.239 157 F CB -0.614 38.267 39.000 -0.197 0.000 0.991 157 F HN 0.235 nan 8.300 nan 0.000 0.474 158 H N -0.301 118.745 119.070 -0.039 0.000 2.457 158 H HA -0.108 4.447 4.556 -0.002 0.000 0.294 158 H C 2.290 177.583 175.328 -0.058 0.000 1.064 158 H CA 1.375 57.354 56.048 -0.115 0.000 1.330 158 H CB -0.452 29.350 29.762 0.067 0.000 1.395 158 H HN 0.409 nan 8.280 nan 0.000 0.541 159 Q N 1.271 121.143 119.800 0.119 0.000 2.084 159 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 159 Q C 2.664 178.731 176.000 0.111 0.000 0.978 159 Q CA 1.826 57.707 55.803 0.131 0.000 0.844 159 Q CB -0.002 28.816 28.738 0.132 0.000 0.898 159 Q HN 0.537 nan 8.270 nan 0.000 0.426 160 R N 0.663 121.174 120.500 0.018 0.000 2.115 160 R HA -0.086 4.252 4.340 -0.002 0.000 0.230 160 R C 1.988 178.280 176.300 -0.013 0.000 1.111 160 R CA 1.415 57.522 56.100 0.010 0.000 0.976 160 R CB -0.866 29.412 30.300 -0.037 0.000 0.870 160 R HN 0.383 nan 8.270 nan 0.000 0.445 161 Q N -0.243 119.473 119.800 -0.140 0.000 2.046 161 Q HA -0.050 4.288 4.340 -0.002 0.000 0.200 161 Q C 2.526 178.517 176.000 -0.015 0.000 0.975 161 Q CA 1.747 57.473 55.803 -0.127 0.000 0.836 161 Q CB -0.700 27.915 28.738 -0.204 0.000 0.896 161 Q HN 0.641 nan 8.270 nan 0.000 0.428 162 G N 0.413 109.234 108.800 0.035 0.000 2.440 162 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 162 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 162 G C 1.304 176.235 174.900 0.051 0.000 1.154 162 G CA 0.663 45.793 45.100 0.050 0.000 0.767 162 G HN 0.334 nan 8.290 nan 0.000 0.552 163 F N 1.364 121.269 119.950 -0.074 0.000 2.171 163 F HA 0.039 4.564 4.527 -0.003 0.000 0.300 163 F C 2.614 178.241 175.800 -0.288 0.000 1.090 163 F CA 1.789 59.610 58.000 -0.298 0.000 1.293 163 F CB -0.023 38.795 39.000 -0.303 0.000 1.013 163 F HN 0.240 nan 8.300 nan 0.000 0.486 164 E N -0.099 120.024 120.200 -0.129 0.000 2.106 164 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 164 E C 2.367 178.849 176.600 -0.196 0.000 0.984 164 E CA 0.799 57.094 56.400 -0.175 0.000 0.806 164 E CB -0.316 29.355 29.700 -0.048 0.000 0.750 164 E HN 0.483 nan 8.360 nan 0.000 0.458 165 A N 0.631 123.375 122.820 -0.127 0.000 1.902 165 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 165 A C 2.386 179.880 177.584 -0.149 0.000 1.181 165 A CA 1.245 53.249 52.037 -0.054 0.000 0.623 165 A CB -0.813 18.190 19.000 0.005 0.000 0.818 165 A HN 0.368 nan 8.150 nan 0.000 0.443 166 C N -1.702 117.416 119.300 -0.304 0.000 2.435 166 C HA -0.063 4.396 4.460 -0.002 0.000 0.279 166 C C 2.676 177.377 174.990 -0.482 0.000 1.321 166 C CA 1.436 60.218 59.018 -0.393 0.000 1.752 166 C CB -0.999 26.407 27.740 -0.557 0.000 1.959 166 C HN 0.709 nan 8.230 nan 0.000 0.500 167 M N 2.182 121.408 119.600 -0.624 0.000 2.117 167 M HA -0.019 4.459 4.480 -0.002 0.000 0.262 167 M C 2.210 178.346 176.300 -0.274 0.000 1.065 167 M CA 2.053 57.039 55.300 -0.523 0.000 1.114 167 M CB -0.928 31.351 32.600 -0.535 0.000 1.361 167 M HN 0.273 nan 8.290 nan 0.000 0.408 168 A N -0.068 122.636 122.820 -0.194 0.000 1.940 168 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 168 A C 2.184 179.721 177.584 -0.077 0.000 1.176 168 A CA 1.935 53.912 52.037 -0.100 0.000 0.631 168 A CB -1.088 17.886 19.000 -0.043 0.000 0.814 168 A HN 0.602 nan 8.150 nan 0.000 0.446 169 L N -1.194 119.978 121.223 -0.086 0.000 2.095 169 L HA -0.076 4.262 4.340 -0.002 0.000 0.204 169 L C 3.048 179.869 176.870 -0.082 0.000 1.080 169 L CA 0.842 55.648 54.840 -0.057 0.000 0.759 169 L CB -0.607 41.426 42.059 -0.044 0.000 0.914 169 L HN 0.395 nan 8.230 nan 0.000 0.439 170 A N -0.354 122.383 122.820 -0.138 0.000 2.024 170 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 170 A C 2.075 179.601 177.584 -0.098 0.000 1.164 170 A CA 1.591 53.549 52.037 -0.132 0.000 0.643 170 A CB -0.323 18.554 19.000 -0.204 0.000 0.806 170 A HN 0.550 nan 8.150 nan 0.000 0.451 171 Q N -1.005 118.737 119.800 -0.096 0.000 2.247 171 Q HA 0.217 4.556 4.340 -0.002 0.000 0.211 171 Q C 1.122 177.092 176.000 -0.049 0.000 0.861 171 Q CA 0.066 55.826 55.803 -0.072 0.000 0.949 171 Q CB 0.656 29.346 28.738 -0.079 0.000 1.115 171 Q HN 0.609 nan 8.270 nan 0.000 0.507 172 G N 0.998 109.772 108.800 -0.043 0.000 2.630 172 G HA2 0.218 4.177 3.960 -0.002 0.000 0.223 172 G HA3 0.218 4.177 3.960 -0.002 0.000 0.223 172 G C 0.035 174.924 174.900 -0.019 0.000 1.434 172 G CA -0.244 44.840 45.100 -0.027 0.000 1.057 172 G HN 0.265 nan 8.290 nan 0.000 0.570 173 S N -0.993 114.700 115.700 -0.010 0.000 2.580 173 S HA 0.032 4.501 4.470 -0.002 0.000 0.266 173 S C 1.240 175.838 174.600 -0.003 0.000 1.354 173 S CA 0.680 58.877 58.200 -0.005 0.000 1.008 173 S CB 1.244 64.445 63.200 0.001 0.000 0.898 173 S HN 0.650 nan 8.310 nan 0.000 0.555 174 E N 1.481 121.681 120.200 -0.000 0.000 2.118 174 E HA -0.134 4.214 4.350 -0.002 0.000 0.195 174 E C 2.014 178.619 176.600 0.008 0.000 0.992 174 E CA 1.841 58.242 56.400 0.002 0.000 0.804 174 E CB -0.906 28.796 29.700 0.003 0.000 0.741 174 E HN 0.796 nan 8.360 nan 0.000 0.458 175 A N 0.095 122.923 122.820 0.013 0.000 1.969 175 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 175 A C 2.132 179.732 177.584 0.025 0.000 1.169 175 A CA 1.514 53.564 52.037 0.022 0.000 0.635 175 A CB -0.432 18.583 19.000 0.026 0.000 0.810 175 A HN 0.348 nan 8.150 nan 0.000 0.445 176 Q N -0.443 119.368 119.800 0.019 0.000 2.123 176 Q HA -0.120 4.219 4.340 -0.002 0.000 0.199 176 Q C 1.977 177.982 176.000 0.008 0.000 0.966 176 Q CA 1.472 57.288 55.803 0.021 0.000 0.845 176 Q CB -0.114 28.633 28.738 0.014 0.000 0.907 176 Q HN 0.644 nan 8.270 nan 0.000 0.439 177 K N 0.484 120.883 120.400 -0.002 0.000 2.097 177 K HA -0.171 4.147 4.320 -0.002 0.000 0.205 177 K C 2.075 178.676 176.600 0.002 0.000 1.050 177 K CA 1.164 57.445 56.287 -0.011 0.000 0.938 177 K CB 0.020 32.511 32.500 -0.015 0.000 0.718 177 K HN 0.185 nan 8.250 nan 0.000 0.442 178 Q N 0.267 120.074 119.800 0.012 0.000 2.119 178 Q HA -0.084 4.254 4.340 -0.002 0.000 0.201 178 Q C 2.106 178.124 176.000 0.030 0.000 0.972 178 Q CA 1.182 56.998 55.803 0.021 0.000 0.847 178 Q CB 0.005 28.758 28.738 0.025 0.000 0.903 178 Q HN 0.324 nan 8.270 nan 0.000 0.433 179 M N 0.138 119.757 119.600 0.031 0.000 2.117 179 M HA -0.189 4.289 4.480 -0.002 0.000 0.262 179 M C 1.989 178.302 176.300 0.022 0.000 1.065 179 M CA 1.243 56.563 55.300 0.035 0.000 1.114 179 M CB -0.001 32.624 32.600 0.042 0.000 1.361 179 M HN 0.312 nan 8.290 nan 0.000 0.408 180 L N 0.379 121.608 121.223 0.010 0.000 2.072 180 L HA -0.186 4.152 4.340 -0.002 0.000 0.205 180 L C 2.334 179.230 176.870 0.042 0.000 1.079 180 L CA 1.863 56.708 54.840 0.008 0.000 0.752 180 L CB -0.868 41.181 42.059 -0.016 0.000 0.906 180 L HN 0.309 nan 8.230 nan 0.000 0.436 181 Q N -0.138 119.682 119.800 0.033 0.000 2.135 181 Q HA -0.278 4.060 4.340 -0.002 0.000 0.204 181 Q C 1.909 177.943 176.000 0.056 0.000 0.981 181 Q CA 2.276 58.101 55.803 0.037 0.000 0.856 181 Q CB -0.462 28.289 28.738 0.020 0.000 0.902 181 Q HN 0.696 nan 8.270 nan 0.000 0.425 182 D N -1.275 119.161 120.400 0.061 0.000 2.149 182 D HA -0.029 4.610 4.640 -0.002 0.000 0.201 182 D C 1.594 177.964 176.300 0.118 0.000 0.972 182 D CA 1.198 55.245 54.000 0.080 0.000 0.835 182 D CB -0.156 40.688 40.800 0.073 0.000 0.966 182 D HN 0.348 nan 8.370 nan 0.000 0.476 183 A N 0.260 123.149 122.820 0.115 0.000 1.858 183 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 183 A C 2.310 180.042 177.584 0.247 0.000 1.190 183 A CA 1.136 53.279 52.037 0.177 0.000 0.617 183 A CB -0.880 18.145 19.000 0.043 0.000 0.827 183 A HN 0.335 nan 8.150 nan 0.000 0.443 184 I N 0.321 120.990 120.570 0.166 0.000 2.118 184 I HA -0.350 3.819 4.170 -0.002 0.000 0.241 184 I C 2.165 178.391 176.117 0.181 0.000 1.070 184 I CA 1.589 62.989 61.300 0.167 0.000 1.327 184 I CB -0.528 37.539 38.000 0.112 0.000 1.034 184 I HN 0.321 nan 8.210 nan 0.000 0.405 185 N N 0.814 119.594 118.700 0.134 0.000 2.149 185 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 185 N C 1.786 177.395 175.510 0.164 0.000 1.019 185 N CA 1.328 54.459 53.050 0.134 0.000 0.857 185 N CB -0.322 38.225 38.487 0.101 0.000 0.997 185 N HN 0.395 nan 8.380 nan 0.000 0.426 186 R N -1.346 119.242 120.500 0.146 0.000 2.297 186 R HA 0.151 4.489 4.340 -0.002 0.000 0.197 186 R C 0.680 176.857 176.300 -0.206 0.000 0.943 186 R CA 0.292 56.404 56.100 0.021 0.000 1.038 186 R CB 0.165 30.467 30.300 0.003 0.000 0.957 186 R HN 0.182 nan 8.270 nan 0.000 0.484 187 F N -2.038 117.927 119.950 0.026 0.000 2.789 187 F HA 0.077 4.603 4.527 -0.003 0.000 0.320 187 F C 1.792 177.534 175.800 -0.097 0.000 1.079 187 F CA -0.712 57.235 58.000 -0.088 0.000 1.205 187 F CB 0.053 38.995 39.000 -0.096 0.000 1.046 187 F HN 0.084 nan 8.300 nan 0.000 0.586 188 W N 0.495 121.757 121.300 -0.065 0.000 2.329 188 W HA -0.266 4.392 4.660 -0.002 0.000 0.324 188 W C 1.606 177.944 176.519 -0.301 0.000 1.222 188 W CA 2.187 59.389 57.345 -0.239 0.000 1.270 188 W CB -0.997 28.238 29.460 -0.375 0.000 1.167 188 W HN 0.149 nan 8.180 nan 0.000 0.467 189 W N 0.734 122.031 121.300 -0.006 0.000 2.335 189 W HA -0.180 4.479 4.660 -0.003 0.000 0.311 189 W C -0.304 176.043 176.519 -0.286 0.000 1.213 189 W CA 1.303 58.556 57.345 -0.154 0.000 1.274 189 W CB -2.090 27.354 29.460 -0.027 0.000 1.148 189 W HN -0.058 nan 8.180 nan 0.000 0.498 190 P HA -0.175 nan 4.420 nan 0.000 0.219 190 P C 1.380 178.460 177.300 -0.366 0.000 1.146 190 P CA 2.604 65.467 63.100 -0.395 0.000 0.808 190 P CB -0.349 30.712 31.700 -1.064 0.000 0.779 191 A N -0.214 122.381 122.820 -0.375 0.000 1.873 191 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 191 A C 2.153 179.413 177.584 -0.541 0.000 1.186 191 A CA 1.309 53.057 52.037 -0.481 0.000 0.616 191 A CB -1.603 17.106 19.000 -0.484 0.000 0.823 191 A HN 0.102 nan 8.150 nan 0.000 0.442 192 L N -1.062 119.866 121.223 -0.491 0.000 2.127 192 L HA -0.194 4.144 4.340 -0.002 0.000 0.211 192 L C 2.509 179.307 176.870 -0.121 0.000 1.089 192 L CA 1.364 56.023 54.840 -0.302 0.000 0.757 192 L CB -0.647 41.197 42.059 -0.358 0.000 0.899 192 L HN 0.453 nan 8.230 nan 0.000 0.434 193 M N -1.344 118.156 119.600 -0.166 0.000 2.619 193 M HA -0.094 4.384 4.480 -0.002 0.000 0.251 193 M C 2.102 178.366 176.300 -0.059 0.000 1.106 193 M CA 0.982 56.218 55.300 -0.105 0.000 1.086 193 M CB -0.153 32.478 32.600 0.052 0.000 1.465 193 M HN 0.259 nan 8.290 nan 0.000 0.506 194 M N -0.549 118.884 119.600 -0.278 0.000 2.213 194 M HA -0.154 4.325 4.480 -0.002 0.000 0.263 194 M C 1.302 177.354 176.300 -0.414 0.000 1.062 194 M CA 1.681 56.721 55.300 -0.433 0.000 1.105 194 M CB -0.218 31.915 32.600 -0.777 0.000 1.385 194 M HN 0.194 nan 8.290 nan 0.000 0.417 195 F N 0.266 120.127 119.950 -0.148 0.000 2.502 195 F HA 0.177 4.703 4.527 -0.002 0.000 0.298 195 F C 1.649 177.438 175.800 -0.020 0.000 1.111 195 F CA 0.788 58.732 58.000 -0.093 0.000 1.445 195 F CB -0.749 38.187 39.000 -0.106 0.000 1.081 195 F HN 0.269 nan 8.300 nan 0.000 0.558 196 G N -0.276 108.597 108.800 0.121 0.000 2.549 196 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.404 196 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.404 196 G C -2.822 172.063 174.900 -0.025 0.000 1.292 196 G CA -0.999 44.170 45.100 0.114 0.000 0.935 196 G HN -0.032 nan 8.290 nan 0.000 0.512 197 P HA 0.209 nan 4.420 nan 0.000 0.282 197 P C 0.211 177.333 177.300 -0.297 0.000 1.286 197 P CA -0.507 62.343 63.100 -0.416 0.000 0.777 197 P CB 0.334 31.857 31.700 -0.296 0.000 1.184 198 N N 0.336 118.714 118.700 -0.537 0.000 2.267 198 N HA -0.051 4.688 4.740 -0.002 0.000 0.226 198 N C 0.986 176.408 175.510 -0.146 0.000 1.314 198 N CA 0.254 53.148 53.050 -0.260 0.000 0.887 198 N CB -0.349 37.934 38.487 -0.341 0.000 1.120 198 N HN 0.336 nan 8.380 nan 0.000 0.440 199 D N -0.116 120.235 120.400 -0.081 0.000 2.269 199 D HA -0.072 4.566 4.640 -0.002 0.000 0.208 199 D C 0.509 176.764 176.300 -0.075 0.000 0.963 199 D CA 0.937 54.903 54.000 -0.057 0.000 0.864 199 D CB -0.002 40.779 40.800 -0.031 0.000 0.936 199 D HN 0.461 nan 8.370 nan 0.000 0.505 200 D N 0.188 120.528 120.400 -0.100 0.000 2.317 200 D HA -0.034 4.605 4.640 -0.002 0.000 0.211 200 D C 0.096 176.325 176.300 -0.119 0.000 0.966 200 D CA 0.507 54.448 54.000 -0.099 0.000 0.876 200 D CB -0.209 40.532 40.800 -0.099 0.000 0.927 200 D HN 0.255 nan 8.370 nan 0.000 0.519 201 N N -0.404 118.199 118.700 -0.161 0.000 2.644 201 N HA 0.095 4.834 4.740 -0.002 0.000 0.313 201 N C -0.948 174.488 175.510 -0.123 0.000 1.863 201 N CA -0.085 52.869 53.050 -0.160 0.000 0.918 201 N CB 1.260 39.599 38.487 -0.247 0.000 1.320 201 N HN -0.219 nan 8.380 nan 0.000 0.490 202 S N 1.133 116.784 115.700 -0.082 0.000 2.252 202 S HA 0.275 4.743 4.470 -0.002 0.000 0.187 202 S C -1.564 173.015 174.600 -0.034 0.000 1.587 202 S CA -1.592 56.579 58.200 -0.048 0.000 1.215 202 S CB 0.488 63.666 63.200 -0.037 0.000 1.085 202 S HN 0.141 nan 8.310 nan 0.000 0.466 203 P HA -0.116 nan 4.420 nan 0.000 0.216 203 P C 0.920 178.205 177.300 -0.025 0.000 1.150 203 P CA 1.202 64.286 63.100 -0.027 0.000 0.843 203 P CB 0.089 31.777 31.700 -0.019 0.000 0.787 204 N N -0.547 118.147 118.700 -0.010 0.000 2.331 204 N HA -0.046 4.693 4.740 -0.002 0.000 0.180 204 N C 1.915 177.417 175.510 -0.014 0.000 1.019 204 N CA 0.666 53.714 53.050 -0.003 0.000 0.881 204 N CB -0.571 37.930 38.487 0.023 0.000 0.972 204 N HN 0.109 nan 8.380 nan 0.000 0.435 205 S N 1.215 116.907 115.700 -0.013 0.000 2.374 205 S HA -0.148 4.321 4.470 -0.002 0.000 0.227 205 S C 2.100 176.674 174.600 -0.044 0.000 1.037 205 S CA 1.228 59.419 58.200 -0.013 0.000 1.024 205 S CB -0.235 62.959 63.200 -0.011 0.000 0.861 205 S HN 0.498 nan 8.310 nan 0.000 0.456 206 A N 1.843 124.621 122.820 -0.070 0.000 1.842 206 A HA -0.206 4.112 4.320 -0.002 0.000 0.217 206 A C 2.153 179.634 177.584 -0.171 0.000 1.206 206 A CA 1.812 53.786 52.037 -0.105 0.000 0.630 206 A CB -0.726 18.209 19.000 -0.108 0.000 0.839 206 A HN 0.456 nan 8.150 nan 0.000 0.447 207 R N -0.699 119.655 120.500 -0.244 0.000 2.081 207 R HA -0.091 4.248 4.340 -0.002 0.000 0.235 207 R C 2.645 178.765 176.300 -0.300 0.000 1.131 207 R CA 1.555 57.366 56.100 -0.481 0.000 0.960 207 R CB -0.440 29.526 30.300 -0.556 0.000 0.856 207 R HN 0.541 nan 8.270 nan 0.000 0.436 208 S N 1.002 116.662 115.700 -0.066 0.000 2.383 208 S HA -0.105 4.364 4.470 -0.002 0.000 0.229 208 S C 1.908 176.565 174.600 0.096 0.000 1.030 208 S CA 1.073 59.328 58.200 0.092 0.000 1.002 208 S CB -0.114 63.139 63.200 0.090 0.000 0.829 208 S HN 0.205 nan 8.310 nan 0.000 0.467 209 L N 0.610 121.842 121.223 0.014 0.000 2.072 209 L HA -0.079 4.260 4.340 -0.002 0.000 0.205 209 L C 2.680 179.559 176.870 0.015 0.000 1.079 209 L CA 1.092 55.938 54.840 0.010 0.000 0.752 209 L CB -0.944 41.099 42.059 -0.026 0.000 0.906 209 L HN 0.261 nan 8.230 nan 0.000 0.436 210 T N -1.396 113.128 114.554 -0.050 0.000 2.720 210 T HA -0.205 4.143 4.350 -0.002 0.000 0.268 210 T C 1.110 175.885 174.700 0.126 0.000 1.037 210 T CA 1.234 63.299 62.100 -0.058 0.000 1.144 210 T CB -0.242 68.476 68.868 -0.251 0.000 0.864 210 T HN 0.347 nan 8.240 nan 0.000 0.444 211 W N 1.529 122.923 121.300 0.156 0.000 3.405 211 W HA 0.380 5.039 4.660 -0.003 0.000 0.300 211 W C 0.744 177.386 176.519 0.206 0.000 1.286 211 W CA -0.919 56.571 57.345 0.241 0.000 1.762 211 W CB -0.903 28.825 29.460 0.447 0.000 1.087 211 W HN 0.332 nan 8.180 nan 0.000 0.703 212 K N -0.402 120.179 120.400 0.303 0.000 2.975 212 K HA -0.264 4.055 4.320 -0.002 0.000 0.257 212 K C 0.976 177.717 176.600 0.234 0.000 1.005 212 K CA 0.551 56.954 56.287 0.193 0.000 0.738 212 K CB -1.580 30.995 32.500 0.125 0.000 1.236 212 K HN 0.232 nan 8.250 nan 0.000 0.483 213 I N 0.086 120.836 120.570 0.300 0.000 2.286 213 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 213 I C 1.218 177.455 176.117 0.201 0.000 1.104 213 I CA 1.049 62.506 61.300 0.262 0.000 1.397 213 I CB -0.004 38.142 38.000 0.243 0.000 1.072 213 I HN 0.178 nan 8.210 nan 0.000 0.417 214 K N 0.784 121.284 120.400 0.166 0.000 2.323 214 K HA 0.299 4.617 4.320 -0.002 0.000 0.259 214 K C 0.376 177.028 176.600 0.087 0.000 0.947 214 K CA -0.626 55.743 56.287 0.137 0.000 0.819 214 K CB 1.558 34.135 32.500 0.128 0.000 1.109 214 K HN -0.160 nan 8.250 nan 0.000 0.429 215 R N 2.485 123.041 120.500 0.094 0.000 2.206 215 R HA 0.209 4.547 4.340 -0.002 0.000 0.198 215 R C -0.148 175.966 176.300 -0.309 0.000 0.986 215 R CA 0.621 56.681 56.100 -0.066 0.000 1.029 215 R CB -0.018 30.286 30.300 0.007 0.000 0.966 215 R HN 0.471 nan 8.270 nan 0.000 0.487 216 F N -0.296 119.679 119.950 0.041 0.000 2.588 216 F HA 0.255 4.780 4.527 -0.003 0.000 0.314 216 F C 0.664 176.480 175.800 0.026 0.000 1.069 216 F CA -1.185 56.831 58.000 0.026 0.000 0.931 216 F CB 1.488 40.499 39.000 0.018 0.000 1.260 216 F HN -0.219 nan 8.300 nan 0.000 0.465 217 T N -1.389 113.278 114.554 0.189 0.000 2.860 217 T HA 0.110 4.459 4.350 -0.002 0.000 0.299 217 T C 0.944 175.708 174.700 0.107 0.000 1.045 217 T CA -0.600 61.565 62.100 0.109 0.000 1.071 217 T CB 0.625 69.529 68.868 0.061 0.000 0.985 217 T HN 0.516 nan 8.240 nan 0.000 0.537 218 N N 1.607 120.361 118.700 0.089 0.000 2.094 218 N HA -0.133 4.605 4.740 -0.002 0.000 0.191 218 N C 1.350 176.890 175.510 0.051 0.000 1.023 218 N CA 1.618 54.730 53.050 0.102 0.000 0.857 218 N CB -0.561 37.986 38.487 0.100 0.000 1.013 218 N HN 0.673 nan 8.380 nan 0.000 0.426 219 D N 0.667 121.093 120.400 0.044 0.000 2.144 219 D HA -0.080 4.558 4.640 -0.002 0.000 0.200 219 D C 1.728 178.017 176.300 -0.018 0.000 0.978 219 D CA 0.695 54.716 54.000 0.036 0.000 0.833 219 D CB -0.157 40.666 40.800 0.038 0.000 0.961 219 D HN 0.449 nan 8.370 nan 0.000 0.470 220 E N 0.152 120.349 120.200 -0.004 0.000 2.047 220 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 220 E C 2.334 178.859 176.600 -0.125 0.000 0.987 220 E CA 0.424 56.818 56.400 -0.011 0.000 0.799 220 E CB 0.009 29.788 29.700 0.131 0.000 0.752 220 E HN 0.222 nan 8.360 nan 0.000 0.449 221 L N 0.399 121.516 121.223 -0.178 0.000 2.005 221 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 221 L C 2.747 179.133 176.870 -0.807 0.000 1.072 221 L CA 1.228 55.832 54.840 -0.392 0.000 0.744 221 L CB -0.385 41.533 42.059 -0.235 0.000 0.895 221 L HN 0.082 nan 8.230 nan 0.000 0.433 222 R N 0.141 120.048 120.500 -0.989 0.000 2.113 222 R HA -0.299 4.040 4.340 -0.002 0.000 0.244 222 R C 2.340 178.407 176.300 -0.389 0.000 1.142 222 R CA 2.138 57.679 56.100 -0.932 0.000 0.953 222 R CB -0.262 29.833 30.300 -0.342 0.000 0.860 222 R HN 0.222 nan 8.270 nan 0.000 0.438 223 Q N 0.506 120.212 119.800 -0.157 0.000 2.096 223 Q HA -0.156 4.182 4.340 -0.002 0.000 0.204 223 Q C 2.054 178.016 176.000 -0.063 0.000 0.982 223 Q CA 1.821 57.614 55.803 -0.017 0.000 0.850 223 Q CB -0.204 28.497 28.738 -0.062 0.000 0.901 223 Q HN 0.302 nan 8.270 nan 0.000 0.422 224 R N -1.008 119.412 120.500 -0.134 0.000 2.073 224 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 224 R C 2.198 178.448 176.300 -0.083 0.000 1.134 224 R CA 1.489 57.535 56.100 -0.090 0.000 0.952 224 R CB -0.591 29.613 30.300 -0.162 0.000 0.850 224 R HN 0.411 nan 8.270 nan 0.000 0.433 225 F N 1.197 120.964 119.950 -0.305 0.000 2.069 225 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 225 F C 2.091 177.752 175.800 -0.232 0.000 1.113 225 F CA 1.585 59.436 58.000 -0.249 0.000 1.214 225 F CB -0.652 38.184 39.000 -0.273 0.000 0.978 225 F HN -0.239 nan 8.300 nan 0.000 0.474 226 V N 0.724 120.386 119.914 -0.420 0.000 2.332 226 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 226 V C 2.235 178.164 176.094 -0.276 0.000 1.055 226 V CA 2.323 64.352 62.300 -0.452 0.000 1.038 226 V CB -0.767 30.786 31.823 -0.449 0.000 0.651 226 V HN 0.369 nan 8.190 nan 0.000 0.450 227 D N 0.016 120.376 120.400 -0.067 0.000 2.117 227 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 227 D C 2.028 178.322 176.300 -0.009 0.000 0.982 227 D CA 1.152 55.228 54.000 0.126 0.000 0.828 227 D CB -0.246 40.702 40.800 0.246 0.000 0.967 227 D HN 0.429 nan 8.370 nan 0.000 0.464 228 N N -0.097 118.536 118.700 -0.112 0.000 2.216 228 N HA -0.073 4.666 4.740 -0.002 0.000 0.183 228 N C 1.767 177.167 175.510 -0.184 0.000 1.017 228 N CA 0.991 53.967 53.050 -0.123 0.000 0.861 228 N CB -0.508 37.913 38.487 -0.111 0.000 0.986 228 N HN 0.149 nan 8.380 nan 0.000 0.428 229 T N 0.508 114.850 114.554 -0.355 0.000 2.937 229 T HA 0.062 4.410 4.350 -0.002 0.000 0.260 229 T C 2.178 176.769 174.700 -0.182 0.000 1.051 229 T CA 0.284 62.183 62.100 -0.335 0.000 1.141 229 T CB -0.150 68.242 68.868 -0.793 0.000 0.879 229 T HN -0.071 nan 8.240 nan 0.000 0.459 230 V N 2.545 122.272 119.914 -0.311 0.000 2.332 230 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 230 V C -0.574 175.380 176.094 -0.233 0.000 1.055 230 V CA 1.722 63.784 62.300 -0.397 0.000 1.038 230 V CB -1.481 29.806 31.823 -0.894 0.000 0.651 230 V HN 0.374 nan 8.190 nan 0.000 0.450 231 P HA -0.120 nan 4.420 nan 0.000 0.221 231 P C 1.704 179.011 177.300 0.011 0.000 1.150 231 P CA 1.101 64.170 63.100 -0.051 0.000 0.800 231 P CB -0.015 31.671 31.700 -0.024 0.000 0.787 232 Q N -0.651 119.187 119.800 0.063 0.000 2.124 232 Q HA -0.104 4.234 4.340 -0.002 0.000 0.202 232 Q C 2.000 178.179 176.000 0.298 0.000 0.977 232 Q CA 1.243 57.173 55.803 0.212 0.000 0.850 232 Q CB -0.591 28.362 28.738 0.359 0.000 0.901 232 Q HN 0.100 nan 8.270 nan 0.000 0.429 233 V N 1.039 121.116 119.914 0.270 0.000 2.307 233 V HA -0.254 3.864 4.120 -0.002 0.000 0.245 233 V C 1.827 177.953 176.094 0.053 0.000 1.045 233 V CA 1.956 64.379 62.300 0.205 0.000 1.024 233 V CB -0.462 31.378 31.823 0.028 0.000 0.651 233 V HN 0.367 nan 8.190 nan 0.000 0.449 234 E N -0.583 119.618 120.200 0.001 0.000 2.204 234 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 234 E C 2.147 178.744 176.600 -0.004 0.000 0.990 234 E CA 1.282 57.675 56.400 -0.013 0.000 0.821 234 E CB -0.191 29.499 29.700 -0.017 0.000 0.750 234 E HN 0.520 nan 8.360 nan 0.000 0.477 235 M N 0.389 119.998 119.600 0.015 0.000 2.117 235 M HA -0.144 4.334 4.480 -0.002 0.000 0.262 235 M C 1.911 178.198 176.300 -0.023 0.000 1.065 235 M CA 1.336 56.644 55.300 0.012 0.000 1.114 235 M CB 0.088 32.723 32.600 0.058 0.000 1.361 235 M HN 0.133 nan 8.290 nan 0.000 0.408 236 L N -0.465 120.729 121.223 -0.048 0.000 2.465 236 L HA 0.033 4.372 4.340 -0.002 0.000 0.224 236 L C 1.159 177.981 176.870 -0.080 0.000 1.145 236 L CA 0.487 55.254 54.840 -0.122 0.000 0.834 236 L CB -0.758 41.174 42.059 -0.212 0.000 0.944 236 L HN 0.649 nan 8.230 nan 0.000 0.451 237 G N -0.003 108.769 108.800 -0.046 0.000 2.225 237 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.264 237 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.264 237 G C 0.156 175.036 174.900 -0.034 0.000 1.060 237 G CA 0.173 45.251 45.100 -0.037 0.000 0.833 237 G HN 0.116 nan 8.290 nan 0.000 0.498 238 M N -0.429 119.154 119.600 -0.029 0.000 2.840 238 M HA 0.744 5.223 4.480 -0.002 0.000 0.283 238 M C 0.836 177.105 176.300 -0.052 0.000 1.136 238 M CA 0.126 55.410 55.300 -0.026 0.000 0.857 238 M CB 1.154 33.758 32.600 0.005 0.000 1.644 238 M HN 0.685 nan 8.290 nan 0.000 0.520 239 T N -1.834 112.673 114.554 -0.078 0.000 2.865 239 T HA 0.758 5.107 4.350 -0.002 0.000 0.294 239 T C -0.951 173.599 174.700 -0.249 0.000 1.119 239 T CA -0.775 61.242 62.100 -0.139 0.000 1.007 239 T CB 1.658 70.469 68.868 -0.095 0.000 1.225 239 T HN 0.340 nan 8.240 nan 0.000 0.515 240 V N 2.892 122.568 119.914 -0.397 0.000 2.483 240 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 240 V C -1.932 173.904 176.094 -0.431 0.000 1.035 240 V CA -2.177 59.694 62.300 -0.715 0.000 0.896 240 V CB 1.905 32.927 31.823 -1.335 0.000 0.986 240 V HN 0.879 nan 8.190 nan 0.000 0.447 241 P HA 0.176 nan 4.420 nan 0.000 0.235 241 P C -0.929 176.490 177.300 0.198 0.000 1.765 241 P CA 0.290 63.395 63.100 0.008 0.000 1.034 241 P CB 0.006 31.805 31.700 0.166 0.000 1.984 242 D N 1.985 122.435 120.400 0.083 0.000 2.470 242 D HA 0.211 4.850 4.640 -0.002 0.000 0.233 242 D C -1.911 174.486 176.300 0.161 0.000 1.372 242 D CA -1.825 52.330 54.000 0.257 0.000 0.994 242 D CB 1.661 42.605 40.800 0.240 0.000 1.377 242 D HN -0.100 nan 8.370 nan 0.000 0.586 243 P HA -0.005 nan 4.420 nan 0.000 0.217 243 P C 0.580 177.953 177.300 0.122 0.000 1.150 243 P CA 0.683 63.848 63.100 0.109 0.000 0.832 243 P CB 0.465 32.218 31.700 0.088 0.000 0.787 244 D N -0.920 119.583 120.400 0.170 0.000 2.363 244 D HA 0.010 4.648 4.640 -0.002 0.000 0.220 244 D C 0.777 177.224 176.300 0.245 0.000 0.994 244 D CA 0.141 54.245 54.000 0.173 0.000 0.890 244 D CB -0.237 40.670 40.800 0.179 0.000 0.906 244 D HN 0.178 nan 8.370 nan 0.000 0.530 245 L N 2.480 123.860 121.223 0.261 0.000 2.410 245 L HA 0.132 4.470 4.340 -0.002 0.000 0.273 245 L C -0.116 176.975 176.870 0.368 0.000 1.144 245 L CA 0.291 55.318 54.840 0.312 0.000 0.863 245 L CB 0.262 42.435 42.059 0.190 0.000 1.140 245 L HN 0.104 nan 8.230 nan 0.000 0.463 246 H N 3.335 122.558 119.070 0.255 0.000 2.967 246 H HA 0.213 4.768 4.556 -0.002 0.000 0.318 246 H C -1.966 173.515 175.328 0.256 0.000 1.375 246 H CA -1.136 55.062 56.048 0.249 0.000 1.132 246 H CB 0.410 30.258 29.762 0.143 0.000 1.848 246 H HN 0.514 nan 8.280 nan 0.000 0.524 247 F N 1.990 121.676 119.950 -0.440 0.000 2.420 247 F HA 0.213 4.738 4.527 -0.003 0.000 0.352 247 F C 0.011 175.381 175.800 -0.718 0.000 1.108 247 F CA -0.273 57.302 58.000 -0.709 0.000 1.162 247 F CB 0.707 39.305 39.000 -0.670 0.000 1.118 247 F HN 0.596 nan 8.300 nan 0.000 0.510 248 D N 5.038 124.684 120.400 -1.256 0.000 2.485 248 D HA 0.150 4.789 4.640 -0.002 0.000 0.221 248 D C 1.067 176.879 176.300 -0.813 0.000 1.112 248 D CA -0.057 53.482 54.000 -0.768 0.000 0.911 248 D CB 1.004 41.538 40.800 -0.443 0.000 1.019 248 D HN 0.649 nan 8.370 nan 0.000 0.516 249 T N 2.221 116.481 114.554 -0.490 0.000 2.567 249 T HA -0.311 4.037 4.350 -0.002 0.000 0.261 249 T C 1.483 176.065 174.700 -0.198 0.000 1.123 249 T CA 1.840 63.812 62.100 -0.213 0.000 1.166 249 T CB -0.244 68.612 68.868 -0.019 0.000 0.860 249 T HN 0.599 nan 8.240 nan 0.000 0.436 250 E N 0.269 120.386 120.200 -0.139 0.000 2.171 250 E HA -0.162 4.186 4.350 -0.002 0.000 0.197 250 E C 2.203 178.739 176.600 -0.107 0.000 0.997 250 E CA 1.496 57.841 56.400 -0.091 0.000 0.810 250 E CB -0.050 29.617 29.700 -0.055 0.000 0.738 250 E HN 0.633 nan 8.360 nan 0.000 0.467 251 S N -1.905 113.697 115.700 -0.164 0.000 2.502 251 S HA 0.193 4.662 4.470 -0.002 0.000 0.215 251 S C 1.429 175.897 174.600 -0.221 0.000 1.009 251 S CA 0.627 58.757 58.200 -0.116 0.000 0.908 251 S CB 0.830 64.015 63.200 -0.026 0.000 0.801 251 S HN 0.376 nan 8.310 nan 0.000 0.505 252 G N 1.364 109.927 108.800 -0.395 0.000 2.153 252 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.252 252 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.252 252 G C -0.076 174.506 174.900 -0.531 0.000 0.994 252 G CA 0.496 45.341 45.100 -0.425 0.000 0.698 252 G HN 0.669 nan 8.290 nan 0.000 0.521 253 H N -1.553 117.241 119.070 -0.461 0.000 2.710 253 H HA 0.466 5.020 4.556 -0.002 0.000 0.361 253 H C -0.503 174.592 175.328 -0.390 0.000 1.175 253 H CA -0.933 54.986 56.048 -0.215 0.000 1.206 253 H CB 1.039 30.761 29.762 -0.067 0.000 1.750 253 H HN 0.091 nan 8.280 nan 0.000 0.553 254 Y N 1.772 122.186 120.300 0.190 0.000 2.486 254 Y HA 0.078 4.627 4.550 -0.002 0.000 0.348 254 Y C 1.004 177.019 175.900 0.193 0.000 1.000 254 Y CA -0.161 58.042 58.100 0.171 0.000 1.253 254 Y CB 0.238 38.846 38.460 0.245 0.000 1.140 254 Y HN 0.134 nan 8.280 nan 0.000 0.526 255 R N 4.749 125.334 120.500 0.142 0.000 2.438 255 R HA 0.257 4.595 4.340 -0.002 0.000 0.287 255 R C -0.752 175.749 176.300 0.334 0.000 1.077 255 R CA -0.201 55.988 56.100 0.149 0.000 1.034 255 R CB 0.074 30.425 30.300 0.085 0.000 0.993 255 R HN 0.677 nan 8.270 nan 0.000 0.459 256 F N -1.822 118.237 119.950 0.182 0.000 2.640 256 F HA 0.710 5.236 4.527 -0.002 0.000 0.324 256 F C 0.554 176.505 175.800 0.253 0.000 1.077 256 F CA -1.467 56.665 58.000 0.221 0.000 0.965 256 F CB 0.508 39.629 39.000 0.201 0.000 1.351 256 F HN 0.490 nan 8.300 nan 0.000 0.487 257 G N 0.133 109.266 108.800 0.554 0.000 2.684 257 G HA2 0.336 4.294 3.960 -0.002 0.000 0.255 257 G HA3 0.336 4.294 3.960 -0.002 0.000 0.255 257 G C -1.113 174.011 174.900 0.373 0.000 1.219 257 G CA -0.393 44.981 45.100 0.457 0.000 0.901 257 G HN 0.869 nan 8.290 nan 0.000 0.548 258 E N -0.895 119.388 120.200 0.139 0.000 2.313 258 E HA 0.271 4.619 4.350 -0.002 0.000 0.276 258 E C 0.244 176.735 176.600 -0.181 0.000 1.031 258 E CA -0.317 56.095 56.400 0.020 0.000 0.857 258 E CB 0.592 30.286 29.700 -0.011 0.000 1.040 258 E HN 0.264 nan 8.360 nan 0.000 0.408 259 I N 3.188 123.603 120.570 -0.258 0.000 2.575 259 I HA 0.018 4.186 4.170 -0.002 0.000 0.285 259 I C 0.311 175.960 176.117 -0.780 0.000 1.085 259 I CA -0.126 60.792 61.300 -0.637 0.000 1.403 259 I CB 0.725 38.083 38.000 -1.070 0.000 1.409 259 I HN 0.539 nan 8.210 nan 0.000 0.557 260 D N 5.870 125.908 120.400 -0.603 0.000 2.455 260 D HA -0.019 4.620 4.640 -0.002 0.000 0.234 260 D C 0.568 176.733 176.300 -0.224 0.000 1.224 260 D CA 0.120 53.912 54.000 -0.347 0.000 0.999 260 D CB 0.140 40.786 40.800 -0.257 0.000 1.072 260 D HN 0.349 nan 8.370 nan 0.000 0.514 261 W N 1.732 123.053 121.300 0.034 0.000 2.465 261 W HA -0.071 4.588 4.660 -0.003 0.000 0.268 261 W C 2.246 178.850 176.519 0.142 0.000 1.242 261 W CA -0.329 57.080 57.345 0.107 0.000 1.248 261 W CB 0.153 29.649 29.460 0.061 0.000 1.118 261 W HN 0.403 nan 8.180 nan 0.000 0.587 262 Q N 0.899 120.853 119.800 0.256 0.000 2.119 262 Q HA -0.214 4.125 4.340 -0.002 0.000 0.201 262 Q C 2.010 178.081 176.000 0.118 0.000 0.972 262 Q CA 1.599 57.497 55.803 0.157 0.000 0.847 262 Q CB -0.231 28.560 28.738 0.088 0.000 0.903 262 Q HN 0.478 nan 8.270 nan 0.000 0.433 263 E N -0.608 119.650 120.200 0.097 0.000 2.047 263 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 263 E C 1.866 178.545 176.600 0.132 0.000 0.987 263 E CA 0.795 57.241 56.400 0.077 0.000 0.799 263 E CB -0.269 29.460 29.700 0.049 0.000 0.752 263 E HN 0.261 nan 8.360 nan 0.000 0.449 264 F N 2.268 122.262 119.950 0.073 0.000 2.120 264 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 264 F C 1.993 177.862 175.800 0.114 0.000 1.095 264 F CA 1.863 59.940 58.000 0.128 0.000 1.249 264 F CB -0.423 38.747 39.000 0.283 0.000 0.995 264 F HN 0.059 nan 8.300 nan 0.000 0.480 265 N N -0.157 118.600 118.700 0.095 0.000 2.244 265 N HA -0.158 4.580 4.740 -0.002 0.000 0.183 265 N C 1.682 177.132 175.510 -0.100 0.000 1.016 265 N CA 1.095 54.123 53.050 -0.037 0.000 0.866 265 N CB -0.006 38.535 38.487 0.090 0.000 0.980 265 N HN 0.389 nan 8.380 nan 0.000 0.430 266 E N 0.612 120.776 120.200 -0.059 0.000 2.046 266 E HA -0.082 4.266 4.350 -0.002 0.000 0.190 266 E C 2.234 178.757 176.600 -0.129 0.000 0.982 266 E CA 0.555 56.910 56.400 -0.076 0.000 0.800 266 E CB -0.344 29.328 29.700 -0.048 0.000 0.756 266 E HN 0.159 nan 8.360 nan 0.000 0.449 267 V N 2.856 122.678 119.914 -0.154 0.000 2.261 267 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 267 V C 2.623 178.567 176.094 -0.250 0.000 1.047 267 V CA 2.031 64.219 62.300 -0.187 0.000 1.015 267 V CB -0.880 30.865 31.823 -0.130 0.000 0.642 267 V HN 0.322 nan 8.190 nan 0.000 0.446 268 I N -0.967 119.383 120.570 -0.368 0.000 2.394 268 I HA -0.120 4.048 4.170 -0.002 0.000 0.251 268 I C 1.590 177.559 176.117 -0.247 0.000 1.136 268 I CA 1.725 62.803 61.300 -0.371 0.000 1.425 268 I CB -0.614 37.082 38.000 -0.507 0.000 1.079 268 I HN 0.227 nan 8.210 nan 0.000 0.425 269 N N 1.764 120.347 118.700 -0.195 0.000 2.362 269 N HA 0.117 4.856 4.740 -0.002 0.000 0.211 269 N C 1.287 176.734 175.510 -0.105 0.000 1.170 269 N CA 0.932 53.905 53.050 -0.129 0.000 0.828 269 N CB 0.550 38.979 38.487 -0.097 0.000 1.034 269 N HN 0.702 nan 8.380 nan 0.000 0.475 270 G N 0.829 109.556 108.800 -0.121 0.000 2.148 270 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.254 270 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.254 270 G C 0.644 175.501 174.900 -0.071 0.000 0.981 270 G CA -0.083 44.965 45.100 -0.085 0.000 0.670 270 G HN 0.348 nan 8.290 nan 0.000 0.528 271 R N 0.440 120.889 120.500 -0.086 0.000 2.865 271 R HA 0.492 4.830 4.340 -0.002 0.000 0.370 271 R C 1.415 177.656 176.300 -0.099 0.000 1.168 271 R CA 0.510 56.564 56.100 -0.076 0.000 1.058 271 R CB 0.382 30.646 30.300 -0.060 0.000 1.419 271 R HN 0.425 nan 8.270 nan 0.000 0.580 272 G N -0.487 108.235 108.800 -0.130 0.000 2.509 272 G HA2 0.177 4.136 3.960 -0.002 0.000 0.269 272 G HA3 0.177 4.136 3.960 -0.002 0.000 0.269 272 G C 0.989 175.779 174.900 -0.183 0.000 1.416 272 G CA -0.564 44.416 45.100 -0.200 0.000 1.052 272 G HN 0.140 nan 8.290 nan 0.000 0.542 273 I N -0.908 119.498 120.570 -0.273 0.000 2.163 273 I HA -0.130 4.038 4.170 -0.002 0.000 0.240 273 I C 2.027 178.087 176.117 -0.094 0.000 1.081 273 I CA 1.135 62.326 61.300 -0.181 0.000 1.353 273 I CB -0.085 37.782 38.000 -0.222 0.000 1.054 273 I HN 0.299 nan 8.210 nan 0.000 0.407 274 C N -0.064 119.188 119.300 -0.080 0.000 3.183 274 C HA 0.206 4.665 4.460 -0.002 0.000 0.285 274 C C 2.080 177.096 174.990 0.043 0.000 1.313 274 C CA -0.740 58.284 59.018 0.009 0.000 1.711 274 C CB -1.467 26.312 27.740 0.065 0.000 2.135 274 C HN 0.451 nan 8.230 nan 0.000 0.651 275 N N 2.248 120.966 118.700 0.029 0.000 2.106 275 N HA -0.313 4.426 4.740 -0.002 0.000 0.200 275 N C 1.682 177.233 175.510 0.070 0.000 1.014 275 N CA 2.241 55.338 53.050 0.078 0.000 0.891 275 N CB -0.296 38.197 38.487 0.009 0.000 1.069 275 N HN 0.523 nan 8.380 nan 0.000 0.490 276 Q N 0.610 120.426 119.800 0.027 0.000 2.084 276 Q HA -0.119 4.219 4.340 -0.002 0.000 0.202 276 Q C 1.527 177.541 176.000 0.023 0.000 0.978 276 Q CA 1.609 57.424 55.803 0.019 0.000 0.844 276 Q CB -0.124 28.617 28.738 0.005 0.000 0.898 276 Q HN 0.410 nan 8.270 nan 0.000 0.426 277 E N -0.756 119.461 120.200 0.027 0.000 2.150 277 E HA -0.127 4.221 4.350 -0.002 0.000 0.193 277 E C 1.965 178.582 176.600 0.028 0.000 0.985 277 E CA 0.910 57.327 56.400 0.029 0.000 0.814 277 E CB 0.065 29.786 29.700 0.034 0.000 0.752 277 E HN 0.200 nan 8.360 nan 0.000 0.466 278 R N 0.094 120.616 120.500 0.036 0.000 2.057 278 R HA 0.006 4.344 4.340 -0.002 0.000 0.229 278 R C 2.447 178.725 176.300 -0.037 0.000 1.136 278 R CA 0.857 56.960 56.100 0.005 0.000 0.952 278 R CB -0.818 29.499 30.300 0.028 0.000 0.848 278 R HN 0.257 nan 8.270 nan 0.000 0.430 279 L N 0.956 122.170 121.223 -0.015 0.000 2.056 279 L HA -0.182 4.156 4.340 -0.002 0.000 0.207 279 L C 1.970 178.824 176.870 -0.026 0.000 1.078 279 L CA 1.242 56.056 54.840 -0.043 0.000 0.749 279 L CB -0.550 41.502 42.059 -0.013 0.000 0.901 279 L HN 0.082 nan 8.230 nan 0.000 0.433 280 D N 0.390 120.789 120.400 -0.001 0.000 2.126 280 D HA -0.228 4.410 4.640 -0.002 0.000 0.190 280 D C 2.205 178.517 176.300 0.020 0.000 1.001 280 D CA 1.725 55.732 54.000 0.012 0.000 0.841 280 D CB -0.128 40.682 40.800 0.017 0.000 0.949 280 D HN 0.326 nan 8.370 nan 0.000 0.446 281 A N 0.621 123.450 122.820 0.015 0.000 1.908 281 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 281 A C 2.034 179.640 177.584 0.036 0.000 1.181 281 A CA 1.541 53.592 52.037 0.023 0.000 0.627 281 A CB -0.213 18.796 19.000 0.015 0.000 0.818 281 A HN 0.016 nan 8.150 nan 0.000 0.445 282 K N -0.230 120.178 120.400 0.013 0.000 2.076 282 K HA 0.031 4.349 4.320 -0.002 0.000 0.204 282 K C 2.085 178.741 176.600 0.093 0.000 1.051 282 K CA 0.977 57.288 56.287 0.039 0.000 0.949 282 K CB -0.445 32.019 32.500 -0.060 0.000 0.726 282 K HN 0.495 nan 8.250 nan 0.000 0.443 283 R N 0.944 121.472 120.500 0.047 0.000 2.081 283 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 283 R C 2.364 178.759 176.300 0.158 0.000 1.131 283 R CA 1.300 57.457 56.100 0.095 0.000 0.960 283 R CB -0.163 30.161 30.300 0.041 0.000 0.856 283 R HN 0.171 nan 8.270 nan 0.000 0.436 284 K N 0.675 121.140 120.400 0.109 0.000 2.057 284 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 284 K C 2.021 178.692 176.600 0.119 0.000 1.050 284 K CA 1.337 57.685 56.287 0.100 0.000 0.935 284 K CB -0.063 32.478 32.500 0.068 0.000 0.715 284 K HN 0.136 nan 8.250 nan 0.000 0.439 285 A N 1.180 124.081 122.820 0.134 0.000 1.972 285 A HA -0.189 4.129 4.320 -0.002 0.000 0.219 285 A C 1.947 179.636 177.584 0.176 0.000 1.169 285 A CA 1.107 53.224 52.037 0.133 0.000 0.635 285 A CB -0.904 18.178 19.000 0.138 0.000 0.810 285 A HN 0.727 nan 8.150 nan 0.000 0.446 286 W N 0.564 121.894 121.300 0.049 0.000 2.444 286 W HA -0.094 4.565 4.660 -0.002 0.000 0.308 286 W C 1.810 178.353 176.519 0.039 0.000 1.183 286 W CA 1.627 59.006 57.345 0.058 0.000 1.340 286 W CB -0.130 29.390 29.460 0.101 0.000 1.138 286 W HN 0.506 nan 8.180 nan 0.000 0.510 287 E N 0.440 120.715 120.200 0.124 0.000 2.028 287 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 287 E C 1.935 178.533 176.600 -0.004 0.000 0.988 287 E CA 1.633 58.050 56.400 0.029 0.000 0.799 287 E CB -0.429 29.334 29.700 0.103 0.000 0.755 287 E HN 0.301 nan 8.360 nan 0.000 0.447 288 E N -0.187 120.041 120.200 0.047 0.000 2.204 288 E HA -0.115 4.233 4.350 -0.002 0.000 0.195 288 E C 1.954 178.589 176.600 0.058 0.000 0.990 288 E CA 0.738 57.200 56.400 0.103 0.000 0.821 288 E CB -0.063 29.704 29.700 0.112 0.000 0.750 288 E HN 0.301 nan 8.360 nan 0.000 0.477 289 G N 0.331 109.060 108.800 -0.119 0.000 2.650 289 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.214 289 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.214 289 G C 1.425 176.049 174.900 -0.461 0.000 1.136 289 G CA 0.523 45.430 45.100 -0.321 0.000 0.789 289 G HN 0.128 nan 8.290 nan 0.000 0.536 290 T N 1.305 115.656 114.554 -0.340 0.000 2.597 290 T HA -0.218 4.130 4.350 -0.002 0.000 0.267 290 T C 2.059 176.635 174.700 -0.208 0.000 1.053 290 T CA 1.654 63.569 62.100 -0.309 0.000 1.165 290 T CB -0.426 68.345 68.868 -0.161 0.000 0.863 290 T HN 0.768 nan 8.240 nan 0.000 0.427 291 W N 1.549 122.767 121.300 -0.136 0.000 2.387 291 W HA -0.043 4.616 4.660 -0.001 0.000 0.272 291 W C 1.345 177.808 176.519 -0.093 0.000 1.224 291 W CA 0.415 57.702 57.345 -0.096 0.000 1.210 291 W CB -1.321 28.096 29.460 -0.072 0.000 1.125 291 W HN 0.133 nan 8.180 nan 0.000 0.572 292 V N 1.964 121.332 119.914 -0.909 0.000 2.446 292 V HA -0.139 3.979 4.120 -0.002 0.000 0.244 292 V C 2.825 178.660 176.094 -0.430 0.000 1.039 292 V CA 1.669 63.440 62.300 -0.880 0.000 1.045 292 V CB -0.730 30.481 31.823 -1.021 0.000 0.681 292 V HN 0.024 nan 8.190 nan 0.000 0.459 293 R N 0.100 120.372 120.500 -0.379 0.000 2.081 293 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 293 R C 2.287 178.490 176.300 -0.162 0.000 1.131 293 R CA 1.576 57.521 56.100 -0.258 0.000 0.960 293 R CB -0.237 29.876 30.300 -0.312 0.000 0.856 293 R HN 0.589 nan 8.270 nan 0.000 0.436 294 E N 0.364 120.480 120.200 -0.140 0.000 2.106 294 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 294 E C 1.989 178.577 176.600 -0.020 0.000 0.984 294 E CA 1.069 57.435 56.400 -0.056 0.000 0.806 294 E CB -0.024 29.665 29.700 -0.018 0.000 0.750 294 E HN 0.350 nan 8.360 nan 0.000 0.458 295 A N 1.208 124.014 122.820 -0.024 0.000 1.930 295 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 295 A C 2.330 179.918 177.584 0.007 0.000 1.175 295 A CA 1.431 53.477 52.037 0.014 0.000 0.627 295 A CB -0.421 18.596 19.000 0.029 0.000 0.815 295 A HN 0.287 nan 8.150 nan 0.000 0.443 296 A N -0.514 122.280 122.820 -0.043 0.000 1.969 296 A HA 0.021 4.339 4.320 -0.002 0.000 0.218 296 A C 2.171 179.773 177.584 0.031 0.000 1.169 296 A CA 1.345 53.374 52.037 -0.013 0.000 0.635 296 A CB -0.464 18.497 19.000 -0.065 0.000 0.810 296 A HN 0.497 nan 8.150 nan 0.000 0.445 297 L N -0.789 120.437 121.223 0.004 0.000 2.007 297 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 297 L C 2.944 179.829 176.870 0.024 0.000 1.073 297 L CA 1.230 56.074 54.840 0.006 0.000 0.744 297 L CB -0.406 41.648 42.059 -0.009 0.000 0.898 297 L HN 0.397 nan 8.230 nan 0.000 0.435 298 A N -1.408 121.434 122.820 0.035 0.000 2.076 298 A HA -0.309 4.009 4.320 -0.002 0.000 0.220 298 A C 1.930 179.556 177.584 0.070 0.000 1.160 298 A CA 1.926 53.989 52.037 0.043 0.000 0.653 298 A CB -0.813 18.215 19.000 0.047 0.000 0.801 298 A HN 0.673 nan 8.150 nan 0.000 0.455 299 H N -0.619 118.446 119.070 -0.008 0.000 2.415 299 H HA 0.321 4.875 4.556 -0.003 0.000 0.297 299 H C 1.937 177.260 175.328 -0.009 0.000 1.048 299 H CA 1.124 57.168 56.048 -0.007 0.000 1.365 299 H CB -0.152 29.604 29.762 -0.009 0.000 1.421 299 H HN 0.341 nan 8.280 nan 0.000 0.533 300 A N 0.104 122.905 122.820 -0.032 0.000 2.248 300 A HA -0.068 4.251 4.320 -0.002 0.000 0.210 300 A C 1.542 179.073 177.584 -0.089 0.000 1.174 300 A CA 0.902 52.892 52.037 -0.078 0.000 0.750 300 A CB -0.280 18.712 19.000 -0.013 0.000 0.780 300 A HN 0.637 nan 8.150 nan 0.000 0.478 301 Q N -0.650 119.099 119.800 -0.085 0.000 2.204 301 Q HA 0.169 4.508 4.340 -0.002 0.000 0.209 301 Q C -0.422 175.533 176.000 -0.076 0.000 0.861 301 Q CA 0.176 55.944 55.803 -0.060 0.000 0.971 301 Q CB 0.443 29.165 28.738 -0.028 0.000 1.095 301 Q HN 0.581 nan 8.270 nan 0.000 0.486 302 K N 0.000 120.320 120.400 -0.133 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 302 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 302 K CB 0.000 32.434 32.500 -0.111 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543