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 3iqz_1_D DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 0.000 174.686 174.700 -0.024 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 V N 2.580 122.467 119.914 -0.044 0.000 2.406 3 V HA 0.715 4.832 4.120 -0.006 0.000 0.272 3 V C 0.870 176.922 176.094 -0.071 0.000 1.043 3 V CA -0.605 61.657 62.300 -0.064 0.000 0.915 3 V CB 1.102 32.874 31.823 -0.085 0.000 0.988 3 V HN 1.116 nan 8.190 nan 0.000 0.466 4 A N 6.313 129.106 122.820 -0.045 0.000 2.401 4 A HA 0.569 4.885 4.320 -0.006 0.000 0.259 4 A C 0.125 177.661 177.584 -0.081 0.000 1.103 4 A CA -0.329 51.697 52.037 -0.018 0.000 0.789 4 A CB 0.277 19.334 19.000 0.095 0.000 1.035 4 A HN 0.819 nan 8.150 nan 0.000 0.491 5 K N 0.676 120.990 120.400 -0.144 0.000 2.259 5 K HA 0.733 5.049 4.320 -0.006 0.000 0.252 5 K C -0.725 175.745 176.600 -0.216 0.000 0.936 5 K CA -0.436 55.736 56.287 -0.191 0.000 0.810 5 K CB 2.433 34.568 32.500 -0.607 0.000 1.143 5 K HN 0.862 nan 8.250 nan 0.000 0.427 6 A N 2.760 125.591 122.820 0.018 0.000 2.574 6 A HA 0.651 4.967 4.320 -0.006 0.000 0.297 6 A C -1.294 176.211 177.584 -0.131 0.000 1.062 6 A CA -0.756 51.029 52.037 -0.420 0.000 0.686 6 A CB 0.972 19.279 19.000 -1.156 0.000 1.285 6 A HN 0.666 nan 8.150 nan 0.000 0.403 7 I N 1.171 121.546 120.570 -0.326 0.000 2.404 7 I HA 0.455 4.621 4.170 -0.006 0.000 0.293 7 I C -1.259 174.632 176.117 -0.377 0.000 0.992 7 I CA -0.335 60.834 61.300 -0.218 0.000 1.149 7 I CB 1.567 39.476 38.000 -0.152 0.000 1.315 7 I HN 0.548 nan 8.210 nan 0.000 0.446 8 F N 6.249 126.097 119.950 -0.171 0.000 2.420 8 F HA 0.545 5.069 4.527 -0.005 0.000 0.342 8 F C 0.148 175.879 175.800 -0.115 0.000 1.113 8 F CA -0.516 57.385 58.000 -0.165 0.000 1.059 8 F CB 1.247 40.096 39.000 -0.251 0.000 1.128 8 F HN 0.149 nan 8.300 nan 0.000 0.475 9 I N 3.818 124.431 120.570 0.071 0.000 2.389 9 I HA 0.367 4.533 4.170 -0.006 0.000 0.288 9 I C -0.800 175.241 176.117 -0.127 0.000 0.999 9 I CA -0.785 60.528 61.300 0.021 0.000 1.129 9 I CB 1.572 39.655 38.000 0.138 0.000 1.288 9 I HN 0.478 nan 8.210 nan 0.000 0.444 10 K N 5.926 126.259 120.400 -0.112 0.000 2.394 10 K HA 0.633 4.950 4.320 -0.006 0.000 0.260 10 K C -1.512 175.013 176.600 -0.126 0.000 0.967 10 K CA -0.494 55.690 56.287 -0.170 0.000 0.855 10 K CB 1.868 34.307 32.500 -0.102 0.000 1.101 10 K HN 0.538 nan 8.250 nan 0.000 0.433 11 C N 2.296 121.489 119.300 -0.179 0.000 2.431 11 C HA 0.797 5.254 4.460 -0.006 0.000 0.321 11 C C 0.715 175.696 174.990 -0.016 0.000 1.202 11 C CA -0.437 58.564 59.018 -0.028 0.000 1.398 11 C CB 0.421 28.230 27.740 0.114 0.000 2.047 11 C HN 1.119 nan 8.230 nan 0.000 0.465 12 G N 3.825 112.633 108.800 0.013 0.000 2.750 12 G HA2 -0.072 3.884 3.960 -0.006 0.000 0.228 12 G HA3 -0.072 3.884 3.960 -0.006 0.000 0.228 12 G C -1.054 173.849 174.900 0.005 0.000 1.367 12 G CA -0.159 44.954 45.100 0.023 0.000 0.871 12 G HN 0.982 nan 8.290 nan 0.000 0.560 13 N N -1.469 117.245 118.700 0.024 0.000 2.260 13 N HA 0.732 5.469 4.740 -0.006 0.000 0.293 13 N C -1.235 174.309 175.510 0.056 0.000 1.058 13 N CA -0.709 52.358 53.050 0.028 0.000 0.824 13 N CB 1.552 40.059 38.487 0.033 0.000 1.551 13 N HN 0.657 nan 8.380 nan 0.000 0.475 14 L N 1.421 122.681 121.223 0.062 0.000 2.393 14 L HA 0.600 4.936 4.340 -0.006 0.000 0.260 14 L C 1.553 178.492 176.870 0.114 0.000 1.002 14 L CA -0.394 54.505 54.840 0.098 0.000 0.818 14 L CB 1.762 43.877 42.059 0.094 0.000 1.369 14 L HN 0.789 nan 8.230 nan 0.000 0.412 15 G N 0.484 109.375 108.800 0.151 0.000 2.469 15 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.219 15 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.219 15 G C 0.996 176.056 174.900 0.266 0.000 1.150 15 G CA 1.602 46.822 45.100 0.200 0.000 0.763 15 G HN 0.649 nan 8.290 nan 0.000 0.561 16 T N 1.084 115.798 114.554 0.265 0.000 2.821 16 T HA -0.105 4.242 4.350 -0.006 0.000 0.267 16 T C 2.843 177.595 174.700 0.087 0.000 1.046 16 T CA 1.787 64.051 62.100 0.272 0.000 1.139 16 T CB -0.258 68.775 68.868 0.275 0.000 0.871 16 T HN 0.537 nan 8.240 nan 0.000 0.454 17 S N 1.189 116.927 115.700 0.063 0.000 2.470 17 S HA 0.083 4.549 4.470 -0.006 0.000 0.225 17 S C 2.068 176.627 174.600 -0.069 0.000 1.006 17 S CA 0.435 58.633 58.200 -0.003 0.000 0.934 17 S CB -0.521 62.669 63.200 -0.015 0.000 0.778 17 S HN 0.477 nan 8.310 nan 0.000 0.517 18 M N 0.248 119.824 119.600 -0.040 0.000 2.175 18 M HA 0.116 4.592 4.480 -0.006 0.000 0.264 18 M C 1.653 177.867 176.300 -0.144 0.000 1.063 18 M CA 1.495 56.755 55.300 -0.066 0.000 1.119 18 M CB -0.110 32.486 32.600 -0.006 0.000 1.377 18 M HN 0.245 nan 8.290 nan 0.000 0.415 19 M N -0.092 119.390 119.600 -0.198 0.000 2.337 19 M HA 0.100 4.577 4.480 -0.006 0.000 0.256 19 M C 1.907 177.960 176.300 -0.410 0.000 1.075 19 M CA 0.320 55.415 55.300 -0.341 0.000 1.024 19 M CB -0.154 32.114 32.600 -0.554 0.000 1.429 19 M HN 0.532 nan 8.290 nan 0.000 0.497 20 M N 0.680 120.073 119.600 -0.345 0.000 2.088 20 M HA -0.236 4.241 4.480 -0.006 0.000 0.256 20 M C 1.345 177.289 176.300 -0.594 0.000 1.071 20 M CA 2.452 57.553 55.300 -0.331 0.000 1.097 20 M CB -1.322 31.194 32.600 -0.141 0.000 1.315 20 M HN 0.150 nan 8.290 nan 0.000 0.406 21 D N 0.767 120.581 120.400 -0.977 0.000 2.144 21 D HA -0.159 4.477 4.640 -0.006 0.000 0.200 21 D C 1.974 177.951 176.300 -0.537 0.000 0.978 21 D CA 1.545 54.786 54.000 -1.265 0.000 0.833 21 D CB -0.600 39.204 40.800 -1.660 0.000 0.961 21 D HN 0.549 nan 8.370 nan 0.000 0.470 22 M N 0.233 119.605 119.600 -0.381 0.000 2.296 22 M HA -0.001 4.475 4.480 -0.006 0.000 0.265 22 M C 2.359 178.581 176.300 -0.130 0.000 1.064 22 M CA 0.782 55.962 55.300 -0.199 0.000 1.109 22 M CB -0.219 32.273 32.600 -0.179 0.000 1.396 22 M HN -0.036 nan 8.290 nan 0.000 0.430 23 L N 0.071 121.190 121.223 -0.174 0.000 2.450 23 L HA -0.135 4.201 4.340 -0.006 0.000 0.224 23 L C 1.807 178.725 176.870 0.081 0.000 1.149 23 L CA 0.602 55.402 54.840 -0.067 0.000 0.816 23 L CB -0.404 41.584 42.059 -0.118 0.000 0.932 23 L HN 0.384 nan 8.230 nan 0.000 0.449 24 L N -1.450 119.788 121.223 0.024 0.000 2.616 24 L HA 0.162 4.498 4.340 -0.006 0.000 0.229 24 L C 0.182 176.966 176.870 -0.142 0.000 1.110 24 L CA 0.153 55.019 54.840 0.043 0.000 0.884 24 L CB 0.189 42.324 42.059 0.126 0.000 1.115 24 L HN 0.070 nan 8.230 nan 0.000 0.481 25 D N 0.276 120.662 120.400 -0.022 0.000 3.118 25 D HA -0.021 4.616 4.640 -0.006 0.000 0.286 25 D C 1.286 177.597 176.300 0.019 0.000 1.255 25 D CA 0.049 54.024 54.000 -0.042 0.000 0.748 25 D CB 0.558 41.351 40.800 -0.013 0.000 1.332 25 D HN 0.143 nan 8.370 nan 0.000 0.575 26 E N 0.538 120.785 120.200 0.079 0.000 2.204 26 E HA -0.167 4.180 4.350 -0.006 0.000 0.195 26 E C 0.739 177.361 176.600 0.036 0.000 0.990 26 E CA 0.752 57.188 56.400 0.060 0.000 0.821 26 E CB 0.087 29.841 29.700 0.089 0.000 0.750 26 E HN 0.357 nan 8.360 nan 0.000 0.477 27 R N -0.347 120.175 120.500 0.038 0.000 2.508 27 R HA 0.393 4.730 4.340 -0.006 0.000 0.300 27 R C 0.590 176.892 176.300 0.004 0.000 0.970 27 R CA 0.398 56.509 56.100 0.019 0.000 1.102 27 R CB 0.745 31.058 30.300 0.022 0.000 1.246 27 R HN 0.220 nan 8.270 nan 0.000 0.539 28 A N 2.233 125.050 122.820 -0.005 0.000 2.847 28 A HA -0.220 4.096 4.320 -0.006 0.000 0.263 28 A C 0.631 178.197 177.584 -0.029 0.000 1.391 28 A CA 1.598 53.621 52.037 -0.023 0.000 0.866 28 A CB -1.775 17.212 19.000 -0.021 0.000 1.057 28 A HN 0.595 nan 8.150 nan 0.000 0.673 29 D N -1.168 119.221 120.400 -0.019 0.000 2.395 29 D HA 0.153 4.789 4.640 -0.006 0.000 0.213 29 D C 0.557 176.841 176.300 -0.026 0.000 1.110 29 D CA -0.092 53.898 54.000 -0.018 0.000 0.835 29 D CB -0.154 40.646 40.800 -0.001 0.000 0.965 29 D HN 0.625 nan 8.370 nan 0.000 0.505 30 R N 0.963 121.433 120.500 -0.050 0.000 2.401 30 R HA 0.176 4.512 4.340 -0.006 0.000 0.299 30 R C 0.315 176.565 176.300 -0.083 0.000 1.064 30 R CA 0.200 56.258 56.100 -0.069 0.000 1.000 30 R CB 0.693 30.917 30.300 -0.127 0.000 0.973 30 R HN 0.226 nan 8.270 nan 0.000 0.438 31 E N 1.198 121.362 120.200 -0.060 0.000 2.474 31 E HA -0.069 4.278 4.350 -0.006 0.000 0.195 31 E C 0.161 176.719 176.600 -0.070 0.000 1.039 31 E CA 0.201 56.565 56.400 -0.061 0.000 0.881 31 E CB 0.384 30.062 29.700 -0.038 0.000 0.970 31 E HN 0.586 nan 8.360 nan 0.000 0.486 32 D N 0.561 120.915 120.400 -0.076 0.000 2.395 32 D HA -0.003 4.633 4.640 -0.006 0.000 0.213 32 D C 0.402 176.640 176.300 -0.103 0.000 1.110 32 D CA -0.048 53.913 54.000 -0.065 0.000 0.835 32 D CB 0.364 41.149 40.800 -0.025 0.000 0.965 32 D HN 0.026 nan 8.370 nan 0.000 0.505 33 V N -3.169 116.627 119.914 -0.197 0.000 3.007 33 V HA 0.741 4.857 4.120 -0.006 0.000 0.311 33 V C -1.253 174.554 176.094 -0.479 0.000 1.120 33 V CA -0.962 61.121 62.300 -0.360 0.000 0.980 33 V CB 2.427 33.922 31.823 -0.545 0.000 1.033 33 V HN 0.051 nan 8.190 nan 0.000 0.429 34 E N 2.151 122.045 120.200 -0.510 0.000 2.291 34 E HA 0.632 4.979 4.350 -0.006 0.000 0.276 34 E C -2.125 174.440 176.600 -0.058 0.000 0.896 34 E CA -0.577 55.641 56.400 -0.303 0.000 0.774 34 E CB 2.199 31.893 29.700 -0.010 0.000 1.227 34 E HN 0.731 nan 8.360 nan 0.000 0.413 35 F N 2.475 122.511 119.950 0.143 0.000 2.546 35 F HA 0.636 5.160 4.527 -0.006 0.000 0.320 35 F C 0.403 176.144 175.800 -0.098 0.000 1.076 35 F CA -1.322 56.739 58.000 0.102 0.000 0.928 35 F CB 1.760 40.837 39.000 0.128 0.000 1.189 35 F HN 0.132 nan 8.300 nan 0.000 0.465 36 R N 1.542 122.045 120.500 0.005 0.000 2.670 36 R HA 0.729 5.065 4.340 -0.006 0.000 0.289 36 R C -1.508 174.780 176.300 -0.020 0.000 0.965 36 R CA -1.019 54.971 56.100 -0.183 0.000 0.899 36 R CB 2.384 32.372 30.300 -0.520 0.000 1.173 36 R HN 0.424 nan 8.270 nan 0.000 0.456 37 V N 2.692 122.584 119.914 -0.037 0.000 2.531 37 V HA 0.536 4.653 4.120 -0.006 0.000 0.301 37 V C -0.188 175.885 176.094 -0.036 0.000 1.034 37 V CA -0.856 61.441 62.300 -0.005 0.000 0.865 37 V CB 1.977 33.774 31.823 -0.044 0.000 0.995 37 V HN 0.609 nan 8.190 nan 0.000 0.424 38 V N 1.535 121.437 119.914 -0.020 0.000 3.040 38 V HA 1.156 5.272 4.120 -0.006 0.000 0.312 38 V C -0.025 176.063 176.094 -0.010 0.000 1.115 38 V CA -0.096 62.190 62.300 -0.024 0.000 0.998 38 V CB 1.723 33.530 31.823 -0.026 0.000 1.042 38 V HN 1.246 nan 8.190 nan 0.000 0.433 39 G N 0.731 109.527 108.800 -0.008 0.000 2.495 39 G HA2 0.568 4.524 3.960 -0.006 0.000 0.294 39 G HA3 0.568 4.524 3.960 -0.006 0.000 0.294 39 G C -0.261 174.643 174.900 0.006 0.000 1.397 39 G CA 0.153 45.253 45.100 -0.001 0.000 0.790 39 G HN 1.621 nan 8.290 nan 0.000 0.486 40 T N -2.136 112.427 114.554 0.015 0.000 3.293 40 T HA 0.554 4.901 4.350 -0.006 0.000 0.276 40 T C 0.952 175.659 174.700 0.012 0.000 1.003 40 T CA 0.959 63.070 62.100 0.017 0.000 0.916 40 T CB -0.044 68.844 68.868 0.032 0.000 1.134 40 T HN 2.134 nan 8.240 nan 0.000 0.530 41 S N 1.329 117.029 115.700 0.001 0.000 3.961 41 S HA -0.301 4.165 4.470 -0.006 0.000 0.627 41 S C 1.461 176.064 174.600 0.005 0.000 2.148 41 S CA 2.011 60.210 58.200 -0.001 0.000 4.099 41 S CB -1.446 61.754 63.200 0.000 0.000 0.219 41 S HN 1.515 nan 8.310 nan 0.000 0.744 42 V N 0.308 120.228 119.914 0.010 0.000 3.217 42 V HA 0.358 4.474 4.120 -0.006 0.000 0.264 42 V C 0.913 177.023 176.094 0.027 0.000 1.135 42 V CA 1.679 63.988 62.300 0.016 0.000 1.142 42 V CB -0.743 31.089 31.823 0.015 0.000 0.754 42 V HN 0.501 nan 8.190 nan 0.000 0.484 43 K N 1.919 122.336 120.400 0.028 0.000 2.276 43 K HA 0.534 4.850 4.320 -0.006 0.000 0.283 43 K C 0.276 176.908 176.600 0.053 0.000 1.044 43 K CA 0.228 56.537 56.287 0.037 0.000 0.944 43 K CB 1.115 33.633 32.500 0.030 0.000 1.012 43 K HN 0.596 nan 8.250 nan 0.000 0.472 44 M N -0.056 119.582 119.600 0.063 0.000 2.687 44 M HA 0.128 4.605 4.480 -0.006 0.000 0.413 44 M C -0.492 175.853 176.300 0.076 0.000 1.216 44 M CA -0.738 54.616 55.300 0.089 0.000 0.871 44 M CB 0.406 33.070 32.600 0.107 0.000 1.481 44 M HN 0.318 nan 8.290 nan 0.000 0.521 45 D N 0.836 121.269 120.400 0.055 0.000 2.361 45 D HA 0.168 4.805 4.640 -0.006 0.000 0.239 45 D C -1.986 174.336 176.300 0.037 0.000 1.200 45 D CA -1.020 53.004 54.000 0.040 0.000 0.915 45 D CB 0.415 41.234 40.800 0.032 0.000 1.170 45 D HN -0.067 nan 8.370 nan 0.000 0.444 46 P HA -0.212 nan 4.420 nan 0.000 0.217 46 P C 1.105 178.415 177.300 0.018 0.000 1.162 46 P CA 1.713 64.821 63.100 0.014 0.000 0.901 46 P CB 0.142 31.845 31.700 0.006 0.000 0.793 47 E N -1.172 119.040 120.200 0.019 0.000 2.058 47 E HA -0.167 4.179 4.350 -0.006 0.000 0.194 47 E C 2.184 178.800 176.600 0.027 0.000 0.997 47 E CA 1.404 57.816 56.400 0.019 0.000 0.801 47 E CB -1.298 28.413 29.700 0.017 0.000 0.746 47 E HN 0.247 nan 8.360 nan 0.000 0.450 48 C N -0.210 119.110 119.300 0.034 0.000 2.446 48 C HA -0.058 4.399 4.460 -0.006 0.000 0.277 48 C C 2.670 177.695 174.990 0.060 0.000 1.275 48 C CA 0.322 59.365 59.018 0.043 0.000 1.727 48 C CB -0.726 27.041 27.740 0.045 0.000 2.010 48 C HN 0.230 nan 8.230 nan 0.000 0.486 49 V N 0.937 120.892 119.914 0.069 0.000 2.343 49 V HA -0.233 3.884 4.120 -0.006 0.000 0.247 49 V C 2.501 178.631 176.094 0.060 0.000 1.051 49 V CA 2.290 64.648 62.300 0.096 0.000 1.036 49 V CB -0.769 31.101 31.823 0.077 0.000 0.654 49 V HN 0.637 nan 8.190 nan 0.000 0.451 50 E N 0.389 120.607 120.200 0.031 0.000 2.077 50 E HA -0.231 4.116 4.350 -0.006 0.000 0.193 50 E C 2.209 178.827 176.600 0.030 0.000 0.989 50 E CA 1.413 57.825 56.400 0.021 0.000 0.800 50 E CB -0.220 29.487 29.700 0.012 0.000 0.746 50 E HN 0.562 nan 8.360 nan 0.000 0.452 51 A N 1.118 123.957 122.820 0.033 0.000 1.930 51 A HA -0.062 4.254 4.320 -0.006 0.000 0.217 51 A C 2.377 179.983 177.584 0.036 0.000 1.175 51 A CA 1.682 53.737 52.037 0.030 0.000 0.627 51 A CB -0.696 18.319 19.000 0.026 0.000 0.815 51 A HN 0.424 nan 8.150 nan 0.000 0.443 52 A N -0.471 122.381 122.820 0.054 0.000 1.877 52 A HA -0.010 4.306 4.320 -0.006 0.000 0.216 52 A C 2.184 179.809 177.584 0.067 0.000 1.186 52 A CA 1.801 53.877 52.037 0.065 0.000 0.620 52 A CB -0.955 18.107 19.000 0.103 0.000 0.822 52 A HN 0.425 nan 8.150 nan 0.000 0.443 53 V N 0.267 120.227 119.914 0.076 0.000 2.490 53 V HA -0.242 3.875 4.120 -0.006 0.000 0.250 53 V C 2.339 178.457 176.094 0.041 0.000 1.061 53 V CA 2.098 64.437 62.300 0.064 0.000 1.064 53 V CB -0.862 30.988 31.823 0.045 0.000 0.670 53 V HN 0.602 nan 8.190 nan 0.000 0.461 54 E N -0.358 119.863 120.200 0.034 0.000 2.072 54 E HA -0.188 4.159 4.350 -0.006 0.000 0.191 54 E C 2.291 178.903 176.600 0.020 0.000 0.985 54 E CA 1.292 57.709 56.400 0.028 0.000 0.801 54 E CB -0.188 29.527 29.700 0.025 0.000 0.750 54 E HN 0.531 nan 8.360 nan 0.000 0.452 55 M N 0.502 120.111 119.600 0.015 0.000 2.080 55 M HA -0.218 4.258 4.480 -0.006 0.000 0.260 55 M C 2.571 178.865 176.300 -0.011 0.000 1.068 55 M CA 1.613 56.914 55.300 0.002 0.000 1.109 55 M CB -0.402 32.197 32.600 -0.001 0.000 1.342 55 M HN 0.133 nan 8.290 nan 0.000 0.405 56 A N 0.539 123.354 122.820 -0.009 0.000 1.883 56 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 56 A C 2.065 179.620 177.584 -0.047 0.000 1.186 56 A CA 1.616 53.632 52.037 -0.036 0.000 0.624 56 A CB -1.034 17.955 19.000 -0.019 0.000 0.822 56 A HN 0.482 nan 8.150 nan 0.000 0.444 57 L N -0.666 120.552 121.223 -0.007 0.000 2.056 57 L HA -0.176 4.160 4.340 -0.006 0.000 0.207 57 L C 2.187 179.079 176.870 0.038 0.000 1.078 57 L CA 1.324 56.179 54.840 0.026 0.000 0.749 57 L CB -0.775 41.332 42.059 0.079 0.000 0.901 57 L HN 0.298 nan 8.230 nan 0.000 0.433 58 D N 0.601 121.017 120.400 0.026 0.000 2.092 58 D HA -0.195 4.441 4.640 -0.006 0.000 0.193 58 D C 2.239 178.553 176.300 0.023 0.000 0.994 58 D CA 1.496 55.512 54.000 0.027 0.000 0.828 58 D CB -0.208 40.601 40.800 0.016 0.000 0.963 58 D HN 0.290 nan 8.370 nan 0.000 0.450 59 I N 1.096 121.665 120.570 -0.002 0.000 2.361 59 I HA -0.243 3.923 4.170 -0.006 0.000 0.251 59 I C 2.408 178.549 176.117 0.040 0.000 1.133 59 I CA 0.938 62.233 61.300 -0.009 0.000 1.413 59 I CB -0.137 37.817 38.000 -0.076 0.000 1.073 59 I HN -0.076 nan 8.210 nan 0.000 0.424 60 A N 0.339 123.161 122.820 0.003 0.000 1.972 60 A HA -0.219 4.098 4.320 -0.006 0.000 0.219 60 A C 2.174 179.819 177.584 0.101 0.000 1.169 60 A CA 1.517 53.539 52.037 -0.025 0.000 0.635 60 A CB -0.524 18.273 19.000 -0.339 0.000 0.810 60 A HN 0.461 nan 8.150 nan 0.000 0.446 61 E N -0.056 120.214 120.200 0.117 0.000 2.070 61 E HA -0.234 4.113 4.350 -0.006 0.000 0.197 61 E C 1.249 177.913 176.600 0.107 0.000 1.004 61 E CA 1.514 57.990 56.400 0.127 0.000 0.805 61 E CB -0.235 29.519 29.700 0.090 0.000 0.744 61 E HN 0.595 nan 8.360 nan 0.000 0.451 62 D N -0.420 120.042 120.400 0.102 0.000 2.216 62 D HA -0.052 4.585 4.640 -0.006 0.000 0.208 62 D C 1.627 178.008 176.300 0.136 0.000 0.960 62 D CA 0.363 54.422 54.000 0.098 0.000 0.861 62 D CB -0.244 40.606 40.800 0.084 0.000 0.985 62 D HN 0.043 nan 8.370 nan 0.000 0.493 63 F N 1.715 121.654 119.950 -0.018 0.000 2.234 63 F HA -0.039 4.484 4.527 -0.006 0.000 0.299 63 F C 0.380 176.163 175.800 -0.028 0.000 1.087 63 F CA 0.920 58.898 58.000 -0.036 0.000 1.340 63 F CB 0.037 38.996 39.000 -0.067 0.000 1.031 63 F HN -0.133 nan 8.300 nan 0.000 0.500 64 E N 0.567 120.756 120.200 -0.018 0.000 2.230 64 E HA -0.197 4.150 4.350 -0.006 0.000 0.206 64 E C -2.283 174.201 176.600 -0.192 0.000 1.309 64 E CA 0.079 56.455 56.400 -0.041 0.000 0.697 64 E CB -1.743 27.924 29.700 -0.054 0.000 1.146 64 E HN 0.277 nan 8.360 nan 0.000 0.363 65 P HA -0.016 nan 4.420 nan 0.000 0.271 65 P C 0.256 177.513 177.300 -0.072 0.000 1.218 65 P CA 0.026 62.989 63.100 -0.228 0.000 0.780 65 P CB 0.723 32.325 31.700 -0.163 0.000 0.901 66 D N 1.062 121.399 120.400 -0.104 0.000 2.224 66 D HA 0.014 4.650 4.640 -0.006 0.000 0.205 66 D C 0.678 177.115 176.300 0.229 0.000 0.965 66 D CA 1.506 55.550 54.000 0.073 0.000 0.852 66 D CB 0.026 40.894 40.800 0.113 0.000 0.947 66 D HN 0.480 nan 8.370 nan 0.000 0.494 67 F N -1.230 118.746 119.950 0.044 0.000 2.713 67 F HA 0.538 5.061 4.527 -0.006 0.000 0.311 67 F C -1.650 174.111 175.800 -0.066 0.000 1.141 67 F CA -1.396 56.623 58.000 0.033 0.000 0.939 67 F CB 0.998 40.020 39.000 0.037 0.000 1.325 67 F HN -0.393 nan 8.300 nan 0.000 0.453 68 I N 2.410 123.085 120.570 0.174 0.000 2.545 68 I HA 0.607 4.773 4.170 -0.006 0.000 0.292 68 I C -1.141 175.029 176.117 0.089 0.000 1.040 68 I CA -1.328 59.964 61.300 -0.014 0.000 1.068 68 I CB 2.184 40.170 38.000 -0.022 0.000 1.251 68 I HN 0.499 nan 8.210 nan 0.000 0.424 69 V N 5.716 125.576 119.914 -0.091 0.000 2.459 69 V HA 0.325 4.442 4.120 -0.006 0.000 0.295 69 V C -1.078 175.090 176.094 0.125 0.000 1.029 69 V CA -0.770 61.550 62.300 0.033 0.000 0.874 69 V CB 1.747 33.476 31.823 -0.157 0.000 0.985 69 V HN 0.533 nan 8.190 nan 0.000 0.438 70 Y N 2.921 123.280 120.300 0.098 0.000 2.341 70 Y HA 0.775 5.321 4.550 -0.006 0.000 0.338 70 Y C 0.248 176.226 175.900 0.129 0.000 0.965 70 Y CA -0.453 57.706 58.100 0.097 0.000 1.108 70 Y CB 1.783 40.289 38.460 0.078 0.000 1.180 70 Y HN 0.728 nan 8.280 nan 0.000 0.458 71 G N 2.610 111.112 108.800 -0.497 0.000 2.617 71 G HA2 0.663 4.620 3.960 -0.006 0.000 0.306 71 G HA3 0.663 4.620 3.960 -0.006 0.000 0.306 71 G C -0.831 173.832 174.900 -0.396 0.000 1.360 71 G CA -0.408 44.542 45.100 -0.251 0.000 0.983 71 G HN 1.234 nan 8.290 nan 0.000 0.496 72 G N 1.251 109.970 108.800 -0.135 0.000 2.324 72 G HA2 0.509 4.466 3.960 -0.006 0.000 0.293 72 G HA3 0.509 4.466 3.960 -0.006 0.000 0.293 72 G C -3.486 171.459 174.900 0.075 0.000 1.297 72 G CA -0.727 44.343 45.100 -0.049 0.000 0.853 72 G HN 0.607 nan 8.290 nan 0.000 0.535 73 P HA 0.242 nan 4.420 nan 0.000 0.272 73 P C 0.124 177.494 177.300 0.117 0.000 1.223 73 P CA 0.018 63.179 63.100 0.100 0.000 0.784 73 P CB 0.448 32.203 31.700 0.092 0.000 0.923 74 N N 2.238 120.994 118.700 0.095 0.000 2.584 74 N HA -0.158 4.578 4.740 -0.006 0.000 0.291 74 N C -1.663 173.894 175.510 0.078 0.000 1.203 74 N CA 0.061 53.154 53.050 0.071 0.000 0.735 74 N CB -0.740 37.776 38.487 0.048 0.000 0.936 74 N HN 0.249 nan 8.380 nan 0.000 0.549 75 P HA -0.101 nan 4.420 nan 0.000 0.220 75 P C 0.835 178.143 177.300 0.013 0.000 1.144 75 P CA 1.871 65.011 63.100 0.067 0.000 0.800 75 P CB 0.091 31.823 31.700 0.053 0.000 0.772 76 A N -1.313 121.507 122.820 -0.000 0.000 2.178 76 A HA 0.398 4.714 4.320 -0.006 0.000 0.211 76 A C 1.291 178.863 177.584 -0.021 0.000 1.157 76 A CA 0.371 52.395 52.037 -0.021 0.000 0.780 76 A CB -0.792 18.189 19.000 -0.031 0.000 0.828 76 A HN 0.227 nan 8.150 nan 0.000 0.476 77 A N 0.356 123.172 122.820 -0.007 0.000 2.327 77 A HA 0.495 4.811 4.320 -0.006 0.000 0.255 77 A C -1.090 176.488 177.584 -0.010 0.000 1.099 77 A CA -0.829 51.202 52.037 -0.010 0.000 0.801 77 A CB -0.082 18.923 19.000 0.009 0.000 1.062 77 A HN 0.153 nan 8.150 nan 0.000 0.496 78 P HA -0.088 nan 4.420 nan 0.000 0.214 78 P C 1.725 179.018 177.300 -0.012 0.000 1.162 78 P CA 1.966 65.058 63.100 -0.014 0.000 0.879 78 P CB -0.086 31.608 31.700 -0.009 0.000 0.786 79 G N 0.693 109.497 108.800 0.007 0.000 2.514 79 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.217 79 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.217 79 G C -0.768 174.116 174.900 -0.027 0.000 1.198 79 G CA 1.323 46.431 45.100 0.014 0.000 0.780 79 G HN 0.261 nan 8.290 nan 0.000 0.565 80 P HA -0.016 nan 4.420 nan 0.000 0.219 80 P C 2.144 179.349 177.300 -0.159 0.000 1.146 80 P CA 1.493 64.526 63.100 -0.111 0.000 0.808 80 P CB -0.003 31.737 31.700 0.067 0.000 0.779 81 S N -0.500 115.150 115.700 -0.082 0.000 2.387 81 S HA -0.138 4.329 4.470 -0.006 0.000 0.226 81 S C 1.889 176.437 174.600 -0.086 0.000 1.026 81 S CA 1.279 59.435 58.200 -0.073 0.000 0.972 81 S CB -0.541 62.633 63.200 -0.044 0.000 0.814 81 S HN 0.114 nan 8.310 nan 0.000 0.477 82 K N 2.215 122.565 120.400 -0.084 0.000 2.063 82 K HA 0.030 4.346 4.320 -0.006 0.000 0.208 82 K C 1.969 178.499 176.600 -0.116 0.000 1.048 82 K CA 1.374 57.616 56.287 -0.075 0.000 0.928 82 K CB -0.608 31.861 32.500 -0.052 0.000 0.713 82 K HN 0.254 nan 8.250 nan 0.000 0.442 83 A N 0.773 123.461 122.820 -0.221 0.000 1.873 83 A HA -0.136 4.181 4.320 -0.006 0.000 0.215 83 A C 2.093 179.544 177.584 -0.223 0.000 1.186 83 A CA 1.567 53.414 52.037 -0.316 0.000 0.616 83 A CB -0.469 18.029 19.000 -0.837 0.000 0.823 83 A HN 0.330 nan 8.150 nan 0.000 0.442 84 R N -0.518 119.858 120.500 -0.206 0.000 2.105 84 R HA -0.176 4.160 4.340 -0.006 0.000 0.239 84 R C 2.310 178.582 176.300 -0.047 0.000 1.135 84 R CA 1.556 57.598 56.100 -0.097 0.000 0.967 84 R CB -0.337 29.923 30.300 -0.066 0.000 0.861 84 R HN 0.822 nan 8.270 nan 0.000 0.442 85 E N 0.944 121.113 120.200 -0.051 0.000 2.047 85 E HA -0.197 4.149 4.350 -0.006 0.000 0.191 85 E C 1.996 178.587 176.600 -0.014 0.000 0.987 85 E CA 1.187 57.571 56.400 -0.026 0.000 0.799 85 E CB 0.026 29.709 29.700 -0.028 0.000 0.752 85 E HN 0.267 nan 8.360 nan 0.000 0.449 86 M N 0.374 119.961 119.600 -0.023 0.000 2.117 86 M HA -0.138 4.338 4.480 -0.006 0.000 0.262 86 M C 2.384 178.698 176.300 0.024 0.000 1.065 86 M CA 1.237 56.537 55.300 -0.000 0.000 1.114 86 M CB -0.144 32.453 32.600 -0.005 0.000 1.361 86 M HN 0.179 nan 8.290 nan 0.000 0.408 87 L N -0.347 120.887 121.223 0.017 0.000 2.109 87 L HA -0.089 4.247 4.340 -0.006 0.000 0.207 87 L C 2.873 179.781 176.870 0.063 0.000 1.086 87 L CA 0.890 55.766 54.840 0.059 0.000 0.760 87 L CB -0.852 41.242 42.059 0.059 0.000 0.910 87 L HN 0.281 nan 8.230 nan 0.000 0.437 88 A N -0.130 122.712 122.820 0.037 0.000 1.908 88 A HA -0.236 4.081 4.320 -0.006 0.000 0.218 88 A C 1.853 179.453 177.584 0.027 0.000 1.181 88 A CA 2.038 54.096 52.037 0.033 0.000 0.627 88 A CB -0.474 18.538 19.000 0.021 0.000 0.818 88 A HN 0.335 nan 8.150 nan 0.000 0.445 89 D N -0.098 120.315 120.400 0.022 0.000 2.347 89 D HA 0.017 4.653 4.640 -0.006 0.000 0.215 89 D C 1.347 177.657 176.300 0.017 0.000 0.976 89 D CA 0.894 54.903 54.000 0.015 0.000 0.884 89 D CB -0.125 40.681 40.800 0.011 0.000 0.915 89 D HN 0.531 nan 8.370 nan 0.000 0.526 90 S N 0.284 116.008 115.700 0.041 0.000 2.655 90 S HA 0.078 4.544 4.470 -0.006 0.000 0.265 90 S C 1.224 175.808 174.600 -0.026 0.000 1.240 90 S CA -0.544 57.684 58.200 0.048 0.000 0.986 90 S CB 1.342 64.642 63.200 0.167 0.000 0.985 90 S HN 0.210 nan 8.310 nan 0.000 0.562 91 E N -0.635 119.461 120.200 -0.174 0.000 2.481 91 E HA 0.031 4.377 4.350 -0.006 0.000 0.195 91 E C -0.755 175.641 176.600 -0.340 0.000 1.047 91 E CA 0.152 56.366 56.400 -0.310 0.000 0.867 91 E CB -0.362 29.065 29.700 -0.455 0.000 0.858 91 E HN 0.702 nan 8.360 nan 0.000 0.513 92 Y N 1.685 122.007 120.300 0.037 0.000 2.323 92 Y HA 0.351 4.898 4.550 -0.006 0.000 0.331 92 Y C -2.086 173.856 175.900 0.070 0.000 1.092 92 Y CA -3.366 54.766 58.100 0.053 0.000 1.150 92 Y CB 0.621 39.113 38.460 0.054 0.000 1.200 92 Y HN -0.087 nan 8.280 nan 0.000 0.472 93 P HA 0.232 nan 4.420 nan 0.000 0.265 93 P C -0.993 176.438 177.300 0.217 0.000 1.193 93 P CA 0.101 63.307 63.100 0.176 0.000 0.765 93 P CB 0.696 32.495 31.700 0.165 0.000 0.823 94 A N 2.579 125.492 122.820 0.156 0.000 2.475 94 A HA 0.674 4.990 4.320 -0.006 0.000 0.301 94 A C -1.221 176.443 177.584 0.134 0.000 1.059 94 A CA -0.586 51.553 52.037 0.168 0.000 0.710 94 A CB 1.448 20.539 19.000 0.152 0.000 1.288 94 A HN 0.303 nan 8.150 nan 0.000 0.408 95 V N 3.087 123.104 119.914 0.172 0.000 2.540 95 V HA 0.435 4.552 4.120 -0.006 0.000 0.302 95 V C -0.734 175.501 176.094 0.234 0.000 1.035 95 V CA -0.524 61.874 62.300 0.163 0.000 0.873 95 V CB 1.681 33.602 31.823 0.164 0.000 0.992 95 V HN 0.709 nan 8.190 nan 0.000 0.428 96 I N 5.586 126.298 120.570 0.236 0.000 2.339 96 I HA 0.406 4.572 4.170 -0.006 0.000 0.290 96 I C -0.411 175.868 176.117 0.270 0.000 0.994 96 I CA -0.522 60.949 61.300 0.284 0.000 1.191 96 I CB 1.496 39.648 38.000 0.252 0.000 1.343 96 I HN 0.320 nan 8.210 nan 0.000 0.458 97 I N 5.675 126.404 120.570 0.266 0.000 2.315 97 I HA 0.609 4.775 4.170 -0.006 0.000 0.291 97 I C 0.760 176.988 176.117 0.184 0.000 1.006 97 I CA 0.041 61.475 61.300 0.223 0.000 1.265 97 I CB 0.814 38.948 38.000 0.224 0.000 1.387 97 I HN 0.709 nan 8.210 nan 0.000 0.475 98 G N 5.581 114.477 108.800 0.161 0.000 2.911 98 G HA2 0.668 4.625 3.960 -0.006 0.000 0.299 98 G HA3 0.668 4.625 3.960 -0.006 0.000 0.299 98 G C -1.381 173.584 174.900 0.109 0.000 1.283 98 G CA -0.419 44.760 45.100 0.131 0.000 0.805 98 G HN 0.488 nan 8.290 nan 0.000 0.548 99 D N -1.628 118.825 120.400 0.089 0.000 2.666 99 D HA 0.606 5.242 4.640 -0.006 0.000 0.252 99 D C 1.445 177.777 176.300 0.054 0.000 1.143 99 D CA 0.121 54.168 54.000 0.078 0.000 1.096 99 D CB 0.840 41.691 40.800 0.084 0.000 1.260 99 D HN 0.609 nan 8.370 nan 0.000 0.633 100 A N -0.660 122.189 122.820 0.050 0.000 1.933 100 A HA 0.004 4.320 4.320 -0.006 0.000 0.218 100 A C -0.579 177.015 177.584 0.016 0.000 1.175 100 A CA 1.438 53.494 52.037 0.032 0.000 0.628 100 A CB -1.791 17.230 19.000 0.035 0.000 0.814 100 A HN 0.524 nan 8.150 nan 0.000 0.444 101 P HA -0.083 nan 4.420 nan 0.000 0.223 101 P C 1.503 178.797 177.300 -0.010 0.000 1.144 101 P CA 1.481 64.585 63.100 0.006 0.000 0.783 101 P CB -0.360 31.349 31.700 0.016 0.000 0.771 102 G N -0.368 108.428 108.800 -0.007 0.000 2.498 102 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.219 102 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.219 102 G C 1.377 176.223 174.900 -0.090 0.000 1.119 102 G CA 0.217 45.295 45.100 -0.036 0.000 0.766 102 G HN 0.264 nan 8.290 nan 0.000 0.552 103 L N -0.447 120.733 121.223 -0.072 0.000 2.191 103 L HA -0.064 4.272 4.340 -0.006 0.000 0.212 103 L C 2.834 179.654 176.870 -0.084 0.000 1.103 103 L CA 1.046 55.832 54.840 -0.090 0.000 0.769 103 L CB -0.184 41.846 42.059 -0.048 0.000 0.908 103 L HN 0.192 nan 8.230 nan 0.000 0.438 104 K N -0.366 119.996 120.400 -0.062 0.000 2.209 104 K HA -0.108 4.209 4.320 -0.006 0.000 0.204 104 K C 1.370 177.933 176.600 -0.063 0.000 1.048 104 K CA 1.275 57.530 56.287 -0.053 0.000 0.940 104 K CB 0.069 32.544 32.500 -0.042 0.000 0.729 104 K HN 0.337 nan 8.250 nan 0.000 0.451 105 V N -2.344 117.521 119.914 -0.083 0.000 3.085 105 V HA 0.211 4.327 4.120 -0.006 0.000 0.345 105 V C 1.394 177.409 176.094 -0.131 0.000 1.397 105 V CA -0.378 61.872 62.300 -0.083 0.000 1.165 105 V CB 0.301 32.086 31.823 -0.063 0.000 1.153 105 V HN 0.041 nan 8.190 nan 0.000 0.495 106 K N 1.236 121.524 120.400 -0.187 0.000 2.009 106 K HA -0.219 4.097 4.320 -0.006 0.000 0.210 106 K C 1.671 178.178 176.600 -0.155 0.000 1.049 106 K CA 2.560 58.656 56.287 -0.318 0.000 0.929 106 K CB -0.092 32.227 32.500 -0.301 0.000 0.714 106 K HN 0.513 nan 8.250 nan 0.000 0.440 107 D N 0.316 120.674 120.400 -0.070 0.000 2.117 107 D HA -0.177 4.459 4.640 -0.006 0.000 0.197 107 D C 1.773 178.072 176.300 -0.001 0.000 0.987 107 D CA 1.071 55.064 54.000 -0.012 0.000 0.829 107 D CB -0.198 40.596 40.800 -0.009 0.000 0.961 107 D HN 0.413 nan 8.370 nan 0.000 0.460 108 E N 0.089 120.277 120.200 -0.020 0.000 2.070 108 E HA -0.206 4.141 4.350 -0.006 0.000 0.197 108 E C 2.112 178.717 176.600 0.010 0.000 1.004 108 E CA 1.052 57.446 56.400 -0.010 0.000 0.805 108 E CB -0.049 29.638 29.700 -0.023 0.000 0.744 108 E HN 0.212 nan 8.360 nan 0.000 0.451 109 M N 0.176 119.780 119.600 0.007 0.000 2.117 109 M HA -0.182 4.294 4.480 -0.006 0.000 0.262 109 M C 2.105 178.480 176.300 0.126 0.000 1.065 109 M CA 1.547 56.888 55.300 0.067 0.000 1.114 109 M CB -0.206 32.441 32.600 0.079 0.000 1.361 109 M HN 0.133 nan 8.290 nan 0.000 0.408 110 E N -0.070 120.218 120.200 0.147 0.000 2.106 110 E HA -0.227 4.119 4.350 -0.006 0.000 0.192 110 E C 1.866 178.508 176.600 0.070 0.000 0.984 110 E CA 1.061 57.542 56.400 0.135 0.000 0.806 110 E CB -0.159 29.624 29.700 0.140 0.000 0.750 110 E HN 0.547 nan 8.360 nan 0.000 0.458 111 E N 1.090 121.320 120.200 0.050 0.000 2.106 111 E HA -0.207 4.140 4.350 -0.006 0.000 0.192 111 E C 1.855 178.471 176.600 0.028 0.000 0.984 111 E CA 0.830 57.248 56.400 0.030 0.000 0.806 111 E CB 0.134 29.846 29.700 0.019 0.000 0.750 111 E HN 0.235 nan 8.360 nan 0.000 0.458 112 Q N -0.967 118.853 119.800 0.034 0.000 2.436 112 Q HA 0.012 4.348 4.340 -0.006 0.000 0.209 112 Q C 0.950 176.971 176.000 0.036 0.000 0.965 112 Q CA 0.547 56.368 55.803 0.030 0.000 0.910 112 Q CB 0.424 29.180 28.738 0.030 0.000 0.980 112 Q HN 0.489 nan 8.270 nan 0.000 0.491 113 G N 0.659 109.484 108.800 0.042 0.000 2.147 113 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.244 113 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.244 113 G C -0.184 174.742 174.900 0.045 0.000 1.005 113 G CA -0.099 45.023 45.100 0.036 0.000 0.713 113 G HN 0.210 nan 8.290 nan 0.000 0.515 114 L N 0.264 121.529 121.223 0.070 0.000 2.334 114 L HA 0.733 5.069 4.340 -0.006 0.000 0.275 114 L C 1.293 178.211 176.870 0.079 0.000 1.036 114 L CA -0.499 54.393 54.840 0.085 0.000 0.807 114 L CB 1.515 43.642 42.059 0.113 0.000 1.231 114 L HN 0.188 nan 8.230 nan 0.000 0.438 115 G N 0.566 109.381 108.800 0.024 0.000 2.504 115 G HA2 0.510 4.467 3.960 -0.006 0.000 0.288 115 G HA3 0.510 4.467 3.960 -0.006 0.000 0.288 115 G C -1.424 173.490 174.900 0.023 0.000 1.182 115 G CA -0.141 44.900 45.100 -0.099 0.000 0.894 115 G HN 0.637 nan 8.290 nan 0.000 0.521 116 Y N -2.147 118.144 120.300 -0.014 0.000 2.581 116 Y HA 0.718 5.264 4.550 -0.006 0.000 0.337 116 Y C -1.055 174.831 175.900 -0.023 0.000 1.108 116 Y CA -1.654 56.451 58.100 0.008 0.000 1.033 116 Y CB 1.536 40.011 38.460 0.025 0.000 1.318 116 Y HN 0.396 nan 8.280 nan 0.000 0.459 117 I N 3.985 124.685 120.570 0.216 0.000 2.497 117 I HA 0.335 4.502 4.170 -0.006 0.000 0.284 117 I C -1.318 174.912 176.117 0.187 0.000 1.060 117 I CA -0.594 60.792 61.300 0.143 0.000 1.071 117 I CB 1.743 39.754 38.000 0.019 0.000 1.216 117 I HN 0.520 nan 8.210 nan 0.000 0.442 118 L N 6.812 128.150 121.223 0.192 0.000 2.287 118 L HA 0.531 4.868 4.340 -0.006 0.000 0.287 118 L C -0.450 176.480 176.870 0.101 0.000 1.022 118 L CA -0.923 53.993 54.840 0.126 0.000 0.814 118 L CB 1.884 43.989 42.059 0.076 0.000 1.217 118 L HN 0.269 nan 8.230 nan 0.000 0.420 119 V N 4.179 124.150 119.914 0.096 0.000 2.277 119 V HA 0.176 4.292 4.120 -0.006 0.000 0.269 119 V C 0.960 177.094 176.094 0.067 0.000 1.036 119 V CA -0.571 61.780 62.300 0.084 0.000 0.821 119 V CB 0.831 32.717 31.823 0.106 0.000 1.052 119 V HN 0.739 nan 8.190 nan 0.000 0.462 120 K N 4.101 124.532 120.400 0.052 0.000 2.032 120 K HA -0.099 4.217 4.320 -0.006 0.000 0.209 120 K C -0.720 175.905 176.600 0.042 0.000 1.048 120 K CA 1.486 57.799 56.287 0.044 0.000 0.927 120 K CB -0.747 31.774 32.500 0.035 0.000 0.712 120 K HN 0.510 nan 8.250 nan 0.000 0.441 121 P HA -0.100 nan 4.420 nan 0.000 0.236 121 P C -0.325 176.990 177.300 0.025 0.000 1.172 121 P CA 0.830 63.940 63.100 0.016 0.000 0.759 121 P CB 0.001 31.694 31.700 -0.012 0.000 0.843 122 D N 0.630 121.061 120.400 0.050 0.000 2.551 122 D HA 0.243 4.880 4.640 -0.006 0.000 0.223 122 D C -0.112 176.253 176.300 0.108 0.000 1.144 122 D CA -0.167 53.879 54.000 0.077 0.000 1.025 122 D CB -0.345 40.514 40.800 0.098 0.000 1.085 122 D HN -0.002 nan 8.370 nan 0.000 0.506 123 A N 3.469 126.367 122.820 0.130 0.000 2.327 123 A HA 0.353 4.669 4.320 -0.006 0.000 0.283 123 A C 0.587 178.289 177.584 0.197 0.000 1.127 123 A CA -0.604 51.526 52.037 0.156 0.000 0.810 123 A CB 0.595 19.691 19.000 0.160 0.000 1.066 123 A HN 0.627 nan 8.150 nan 0.000 0.492 124 M N 2.430 122.105 119.600 0.125 0.000 2.248 124 M HA 0.262 4.739 4.480 -0.006 0.000 0.345 124 M C -0.414 175.861 176.300 -0.043 0.000 1.243 124 M CA -0.385 54.953 55.300 0.063 0.000 1.090 124 M CB 0.036 32.686 32.600 0.084 0.000 1.683 124 M HN 0.649 nan 8.290 nan 0.000 0.450 125 L N 3.932 125.005 121.223 -0.249 0.000 2.488 125 L HA 0.711 5.047 4.340 -0.006 0.000 0.249 125 L C 0.592 177.407 176.870 -0.092 0.000 1.151 125 L CA -0.539 53.992 54.840 -0.515 0.000 0.806 125 L CB -0.522 40.918 42.059 -1.032 0.000 1.261 125 L HN 0.687 nan 8.230 nan 0.000 0.484 126 G N -0.316 108.606 108.800 0.204 0.000 3.209 126 G HA2 0.474 4.431 3.960 -0.006 0.000 0.274 126 G HA3 0.474 4.431 3.960 -0.006 0.000 0.274 126 G C 0.160 175.092 174.900 0.053 0.000 0.850 126 G CA 0.037 45.194 45.100 0.096 0.000 1.907 126 G HN 0.986 nan 8.290 nan 0.000 0.591 127 A N 3.314 126.098 122.820 -0.059 0.000 3.037 127 A HA 0.510 4.827 4.320 -0.006 0.000 0.272 127 A C 0.604 178.127 177.584 -0.102 0.000 1.723 127 A CA -0.367 51.628 52.037 -0.069 0.000 1.413 127 A CB -0.008 18.935 19.000 -0.096 0.000 1.112 127 A HN 0.393 nan 8.150 nan 0.000 0.606 128 R N 0.509 120.994 120.500 -0.026 0.000 2.599 128 R HA 0.310 4.646 4.340 -0.006 0.000 0.295 128 R C 1.011 177.338 176.300 0.046 0.000 0.963 128 R CA -0.719 55.360 56.100 -0.034 0.000 0.883 128 R CB 1.299 31.601 30.300 0.004 0.000 1.171 128 R HN 0.791 nan 8.270 nan 0.000 0.450 129 R N 1.561 122.077 120.500 0.027 0.000 2.105 129 R HA -0.176 4.160 4.340 -0.006 0.000 0.239 129 R C 0.376 176.710 176.300 0.057 0.000 1.135 129 R CA 1.979 58.096 56.100 0.028 0.000 0.967 129 R CB 0.274 30.587 30.300 0.022 0.000 0.861 129 R HN 0.518 nan 8.270 nan 0.000 0.442 130 E N -0.951 119.319 120.200 0.117 0.000 2.409 130 E HA -0.144 4.203 4.350 -0.006 0.000 0.198 130 E C 0.914 177.609 176.600 0.159 0.000 1.024 130 E CA 1.039 57.511 56.400 0.122 0.000 0.861 130 E CB -0.044 29.739 29.700 0.139 0.000 0.788 130 E HN 0.414 nan 8.360 nan 0.000 0.521 131 F N -0.795 119.142 119.950 -0.022 0.000 2.531 131 F HA 0.286 4.809 4.527 -0.006 0.000 0.273 131 F C 0.057 175.808 175.800 -0.083 0.000 0.960 131 F CA -0.479 57.481 58.000 -0.065 0.000 1.207 131 F CB 0.423 39.361 39.000 -0.103 0.000 1.012 131 F HN -0.094 nan 8.300 nan 0.000 0.738 132 L N 3.508 124.595 121.223 -0.225 0.000 2.282 132 L HA 0.283 4.619 4.340 -0.006 0.000 0.287 132 L C -0.325 176.428 176.870 -0.194 0.000 1.075 132 L CA -0.313 54.332 54.840 -0.324 0.000 0.839 132 L CB -0.598 41.392 42.059 -0.115 0.000 1.219 132 L HN 0.308 nan 8.230 nan 0.000 0.434 133 D N 4.045 124.312 120.400 -0.221 0.000 2.529 133 D HA 0.390 5.026 4.640 -0.006 0.000 0.273 133 D C -2.156 174.087 176.300 -0.095 0.000 1.197 133 D CA -1.997 51.930 54.000 -0.123 0.000 1.070 133 D CB 0.296 41.033 40.800 -0.105 0.000 1.134 133 D HN 0.153 nan 8.370 nan 0.000 0.590 134 P HA -0.095 nan 4.420 nan 0.000 0.215 134 P C 1.700 178.982 177.300 -0.030 0.000 1.153 134 P CA 0.807 63.886 63.100 -0.035 0.000 0.853 134 P CB 0.200 31.886 31.700 -0.023 0.000 0.788 135 V N 0.006 119.896 119.914 -0.041 0.000 2.343 135 V HA -0.240 3.877 4.120 -0.006 0.000 0.247 135 V C 2.556 178.634 176.094 -0.027 0.000 1.051 135 V CA 2.123 64.406 62.300 -0.028 0.000 1.036 135 V CB -1.046 30.758 31.823 -0.031 0.000 0.654 135 V HN 0.130 nan 8.190 nan 0.000 0.451 136 E N -0.093 120.055 120.200 -0.085 0.000 2.077 136 E HA -0.234 4.112 4.350 -0.006 0.000 0.193 136 E C 2.147 178.773 176.600 0.044 0.000 0.989 136 E CA 1.504 57.846 56.400 -0.097 0.000 0.800 136 E CB -0.435 29.023 29.700 -0.403 0.000 0.746 136 E HN 0.373 nan 8.360 nan 0.000 0.452 137 M N 0.232 119.839 119.600 0.012 0.000 2.106 137 M HA -0.175 4.301 4.480 -0.006 0.000 0.259 137 M C 2.031 178.402 176.300 0.117 0.000 1.068 137 M CA 2.187 57.530 55.300 0.072 0.000 1.100 137 M CB -0.761 31.849 32.600 0.017 0.000 1.351 137 M HN 0.228 nan 8.290 nan 0.000 0.404 138 A N 0.372 123.236 122.820 0.072 0.000 1.897 138 A HA -0.099 4.217 4.320 -0.006 0.000 0.215 138 A C 2.117 179.750 177.584 0.081 0.000 1.181 138 A CA 1.349 53.428 52.037 0.069 0.000 0.620 138 A CB -0.827 18.195 19.000 0.036 0.000 0.821 138 A HN 0.586 nan 8.150 nan 0.000 0.443 139 I N -1.717 118.903 120.570 0.084 0.000 2.194 139 I HA -0.316 3.851 4.170 -0.006 0.000 0.246 139 I C 2.501 178.680 176.117 0.104 0.000 1.093 139 I CA 2.075 63.426 61.300 0.086 0.000 1.355 139 I CB -0.439 37.618 38.000 0.095 0.000 1.046 139 I HN 0.582 nan 8.210 nan 0.000 0.413 140 Y N 1.847 122.155 120.300 0.013 0.000 2.200 140 Y HA -0.225 4.322 4.550 -0.005 0.000 0.290 140 Y C 2.429 178.296 175.900 -0.054 0.000 1.137 140 Y CA 1.600 59.652 58.100 -0.080 0.000 1.163 140 Y CB -0.313 38.026 38.460 -0.202 0.000 0.988 140 Y HN 0.154 nan 8.280 nan 0.000 0.518 141 N N 0.395 119.198 118.700 0.172 0.000 2.223 141 N HA -0.191 4.545 4.740 -0.006 0.000 0.185 141 N C 1.887 177.389 175.510 -0.013 0.000 1.016 141 N CA 1.244 54.344 53.050 0.084 0.000 0.863 141 N CB -0.285 38.279 38.487 0.128 0.000 0.983 141 N HN 0.542 nan 8.380 nan 0.000 0.429 142 A N 1.263 124.077 122.820 -0.010 0.000 1.898 142 A HA -0.120 4.197 4.320 -0.006 0.000 0.216 142 A C 1.834 179.381 177.584 -0.061 0.000 1.181 142 A CA 1.303 53.331 52.037 -0.014 0.000 0.620 142 A CB -0.250 18.753 19.000 0.005 0.000 0.819 142 A HN 0.122 nan 8.150 nan 0.000 0.442 143 D N -0.329 119.999 120.400 -0.120 0.000 2.117 143 D HA -0.129 4.508 4.640 -0.006 0.000 0.197 143 D C 1.865 178.034 176.300 -0.218 0.000 0.987 143 D CA 1.319 55.221 54.000 -0.165 0.000 0.829 143 D CB -0.399 40.279 40.800 -0.203 0.000 0.961 143 D HN 0.345 nan 8.370 nan 0.000 0.460 144 L N 0.483 121.511 121.223 -0.324 0.000 2.046 144 L HA -0.058 4.278 4.340 -0.006 0.000 0.208 144 L C 2.249 179.024 176.870 -0.158 0.000 1.077 144 L CA 1.419 56.087 54.840 -0.288 0.000 0.747 144 L CB -0.461 41.396 42.059 -0.337 0.000 0.896 144 L HN -0.020 nan 8.230 nan 0.000 0.432 145 M N -1.012 118.546 119.600 -0.071 0.000 2.159 145 M HA -0.233 4.243 4.480 -0.006 0.000 0.263 145 M C 2.191 178.466 176.300 -0.042 0.000 1.063 145 M CA 1.821 57.137 55.300 0.026 0.000 1.110 145 M CB -0.101 32.566 32.600 0.113 0.000 1.374 145 M HN 0.201 nan 8.290 nan 0.000 0.411 146 K N 0.029 120.397 120.400 -0.054 0.000 2.097 146 K HA -0.066 4.251 4.320 -0.006 0.000 0.205 146 K C 1.437 177.982 176.600 -0.092 0.000 1.050 146 K CA 1.624 57.882 56.287 -0.049 0.000 0.938 146 K CB -0.736 31.741 32.500 -0.038 0.000 0.718 146 K HN 0.300 nan 8.250 nan 0.000 0.442 147 V N 0.903 120.736 119.914 -0.135 0.000 2.307 147 V HA -0.181 3.935 4.120 -0.006 0.000 0.245 147 V C 2.284 178.249 176.094 -0.215 0.000 1.045 147 V CA 1.700 63.915 62.300 -0.142 0.000 1.024 147 V CB -0.347 31.389 31.823 -0.145 0.000 0.651 147 V HN 0.275 nan 8.190 nan 0.000 0.449 148 L N -0.426 120.567 121.223 -0.384 0.000 2.217 148 L HA -0.051 4.285 4.340 -0.006 0.000 0.211 148 L C 2.573 178.943 176.870 -0.832 0.000 1.107 148 L CA 1.167 55.586 54.840 -0.702 0.000 0.783 148 L CB -0.644 40.743 42.059 -1.121 0.000 0.919 148 L HN 0.362 nan 8.230 nan 0.000 0.442 149 A N 0.119 122.604 122.820 -0.557 0.000 1.843 149 A HA 0.008 4.325 4.320 -0.006 0.000 0.213 149 A C 2.439 180.001 177.584 -0.037 0.000 1.202 149 A CA 1.258 53.207 52.037 -0.147 0.000 0.607 149 A CB -0.689 18.377 19.000 0.110 0.000 0.847 149 A HN 0.308 nan 8.150 nan 0.000 0.445 150 A N -0.279 122.533 122.820 -0.012 0.000 2.066 150 A HA 0.015 4.331 4.320 -0.006 0.000 0.218 150 A C 2.212 179.895 177.584 0.165 0.000 1.157 150 A CA 2.082 54.161 52.037 0.070 0.000 0.670 150 A CB -1.137 17.903 19.000 0.068 0.000 0.804 150 A HN 0.717 nan 8.150 nan 0.000 0.453 151 T N -4.426 110.189 114.554 0.103 0.000 3.055 151 T HA 0.343 4.689 4.350 -0.006 0.000 0.265 151 T C 1.492 176.308 174.700 0.192 0.000 1.111 151 T CA 1.222 63.458 62.100 0.226 0.000 1.118 151 T CB -0.054 68.860 68.868 0.078 0.000 0.909 151 T HN 1.590 nan 8.240 nan 0.000 0.501 152 G N 0.110 108.928 108.800 0.029 0.000 2.176 152 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.232 152 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.232 152 G C 0.870 175.770 174.900 0.000 0.000 0.986 152 G CA 0.142 45.221 45.100 -0.035 0.000 0.643 152 G HN 0.474 nan 8.290 nan 0.000 0.522 153 V N 0.514 120.411 119.914 -0.027 0.000 2.287 153 V HA -0.121 3.996 4.120 -0.006 0.000 0.248 153 V C 2.410 178.578 176.094 0.124 0.000 1.053 153 V CA 2.504 64.800 62.300 -0.008 0.000 1.027 153 V CB -0.728 31.040 31.823 -0.092 0.000 0.646 153 V HN 0.516 nan 8.190 nan 0.000 0.447 154 F N -0.291 119.679 119.950 0.034 0.000 2.269 154 F HA -0.203 4.320 4.527 -0.007 0.000 0.301 154 F C 2.701 178.527 175.800 0.042 0.000 1.082 154 F CA 1.254 59.280 58.000 0.044 0.000 1.360 154 F CB -0.137 38.886 39.000 0.039 0.000 1.041 154 F HN 0.053 nan 8.300 nan 0.000 0.512 155 R N 0.517 121.138 120.500 0.201 0.000 2.075 155 R HA -0.125 4.211 4.340 -0.006 0.000 0.232 155 R C 2.046 178.397 176.300 0.085 0.000 1.126 155 R CA 1.234 57.396 56.100 0.103 0.000 0.963 155 R CB -0.344 29.971 30.300 0.025 0.000 0.858 155 R HN 0.088 nan 8.270 nan 0.000 0.435 156 V N 0.188 120.148 119.914 0.076 0.000 2.332 156 V HA -0.236 3.880 4.120 -0.006 0.000 0.248 156 V C 2.311 178.439 176.094 0.057 0.000 1.055 156 V CA 1.677 64.006 62.300 0.049 0.000 1.038 156 V CB -0.342 31.504 31.823 0.038 0.000 0.651 156 V HN 0.183 nan 8.190 nan 0.000 0.450 157 V N -0.110 119.876 119.914 0.121 0.000 2.358 157 V HA -0.324 3.792 4.120 -0.006 0.000 0.246 157 V C 2.474 178.671 176.094 0.171 0.000 1.047 157 V CA 2.327 64.703 62.300 0.126 0.000 1.035 157 V CB -0.726 31.241 31.823 0.240 0.000 0.658 157 V HN 0.654 nan 8.190 nan 0.000 0.452 158 Q N 0.308 120.224 119.800 0.194 0.000 2.045 158 Q HA -0.315 4.022 4.340 -0.006 0.000 0.206 158 Q C 2.222 178.337 176.000 0.193 0.000 0.991 158 Q CA 2.508 58.443 55.803 0.221 0.000 0.851 158 Q CB -0.201 28.640 28.738 0.172 0.000 0.911 158 Q HN 0.732 nan 8.270 nan 0.000 0.418 159 E N -0.024 120.238 120.200 0.105 0.000 2.085 159 E HA -0.223 4.123 4.350 -0.006 0.000 0.194 159 E C 1.950 178.566 176.600 0.028 0.000 0.994 159 E CA 1.144 57.582 56.400 0.063 0.000 0.801 159 E CB -0.194 29.519 29.700 0.021 0.000 0.743 159 E HN 0.534 nan 8.360 nan 0.000 0.453 160 A N 0.495 123.287 122.820 -0.047 0.000 1.877 160 A HA -0.176 4.140 4.320 -0.006 0.000 0.216 160 A C 1.954 179.424 177.584 -0.191 0.000 1.186 160 A CA 1.236 53.163 52.037 -0.182 0.000 0.620 160 A CB -0.852 17.950 19.000 -0.329 0.000 0.822 160 A HN 0.222 nan 8.150 nan 0.000 0.443 161 F N 0.246 120.213 119.950 0.028 0.000 2.146 161 F HA -0.172 4.351 4.527 -0.006 0.000 0.298 161 F C 2.222 178.070 175.800 0.081 0.000 1.096 161 F CA 1.274 59.297 58.000 0.040 0.000 1.275 161 F CB -0.179 38.901 39.000 0.133 0.000 1.008 161 F HN 0.183 nan 8.300 nan 0.000 0.480 162 D N 0.324 120.900 120.400 0.292 0.000 2.149 162 D HA -0.177 4.460 4.640 -0.006 0.000 0.198 162 D C 2.016 178.405 176.300 0.149 0.000 0.990 162 D CA 1.309 55.453 54.000 0.241 0.000 0.839 162 D CB -0.346 40.603 40.800 0.249 0.000 0.948 162 D HN 0.386 nan 8.370 nan 0.000 0.460 163 E N -0.138 120.111 120.200 0.081 0.000 2.077 163 E HA -0.151 4.196 4.350 -0.006 0.000 0.193 163 E C 2.017 178.628 176.600 0.018 0.000 0.989 163 E CA 0.320 56.738 56.400 0.031 0.000 0.800 163 E CB -0.052 29.640 29.700 -0.014 0.000 0.746 163 E HN 0.088 nan 8.360 nan 0.000 0.452 164 L N 0.882 122.097 121.223 -0.013 0.000 2.046 164 L HA -0.130 4.207 4.340 -0.006 0.000 0.208 164 L C 1.963 178.860 176.870 0.045 0.000 1.077 164 L CA 1.471 56.262 54.840 -0.082 0.000 0.747 164 L CB -0.208 41.679 42.059 -0.285 0.000 0.896 164 L HN 0.150 nan 8.230 nan 0.000 0.432 165 I N -0.612 120.067 120.570 0.182 0.000 2.226 165 I HA -0.246 3.920 4.170 -0.006 0.000 0.245 165 I C 2.340 178.564 176.117 0.178 0.000 1.100 165 I CA 0.933 62.408 61.300 0.292 0.000 1.374 165 I CB -0.354 37.842 38.000 0.327 0.000 1.057 165 I HN 0.289 nan 8.210 nan 0.000 0.413 166 E N 0.912 121.186 120.200 0.124 0.000 2.110 166 E HA -0.198 4.149 4.350 -0.006 0.000 0.193 166 E C 2.112 178.753 176.600 0.067 0.000 0.988 166 E CA 1.024 57.474 56.400 0.084 0.000 0.804 166 E CB -0.223 29.517 29.700 0.065 0.000 0.745 166 E HN 0.387 nan 8.360 nan 0.000 0.458 167 K N 0.603 121.038 120.400 0.059 0.000 2.057 167 K HA 0.003 4.319 4.320 -0.006 0.000 0.206 167 K C 2.067 178.709 176.600 0.070 0.000 1.050 167 K CA 1.036 57.350 56.287 0.045 0.000 0.935 167 K CB -0.506 32.004 32.500 0.017 0.000 0.715 167 K HN 0.095 nan 8.250 nan 0.000 0.439 168 A N 1.767 124.658 122.820 0.119 0.000 2.019 168 A HA -0.169 4.147 4.320 -0.006 0.000 0.219 168 A C 1.998 179.639 177.584 0.096 0.000 1.164 168 A CA 1.521 53.649 52.037 0.152 0.000 0.644 168 A CB -0.250 18.918 19.000 0.280 0.000 0.805 168 A HN 0.273 nan 8.150 nan 0.000 0.449 169 K N -0.659 119.789 120.400 0.081 0.000 2.243 169 K HA -0.013 4.304 4.320 -0.006 0.000 0.201 169 K C 1.170 177.791 176.600 0.035 0.000 1.051 169 K CA 0.693 57.010 56.287 0.050 0.000 0.970 169 K CB 0.065 32.594 32.500 0.048 0.000 0.755 169 K HN 0.274 nan 8.250 nan 0.000 0.465 170 E N 0.820 121.043 120.200 0.037 0.000 2.478 170 E HA -0.146 4.201 4.350 -0.006 0.000 0.198 170 E C 0.123 176.738 176.600 0.024 0.000 1.046 170 E CA 0.657 57.072 56.400 0.026 0.000 0.870 170 E CB -0.086 29.628 29.700 0.023 0.000 0.818 170 E HN 0.221 nan 8.360 nan 0.000 0.527 171 D N -0.291 120.129 120.400 0.033 0.000 2.553 171 D HA -0.156 4.480 4.640 -0.006 0.000 0.178 171 D C -0.910 175.408 176.300 0.030 0.000 0.951 171 D CA 1.241 55.258 54.000 0.028 0.000 1.015 171 D CB -0.703 40.107 40.800 0.016 0.000 1.069 171 D HN 0.211 nan 8.370 nan 0.000 0.463 172 E N 0.154 120.371 120.200 0.030 0.000 2.224 172 E HA 0.622 4.968 4.350 -0.006 0.000 0.265 172 E C -0.401 176.218 176.600 0.031 0.000 0.878 172 E CA -0.318 56.098 56.400 0.027 0.000 0.759 172 E CB 1.841 31.549 29.700 0.014 0.000 1.164 172 E HN 0.201 nan 8.360 nan 0.000 0.414 173 I N 2.976 123.570 120.570 0.040 0.000 2.371 173 I HA 0.213 4.380 4.170 -0.006 0.000 0.282 173 I C -0.021 176.107 176.117 0.018 0.000 1.031 173 I CA -0.542 60.778 61.300 0.033 0.000 1.180 173 I CB 0.895 38.933 38.000 0.062 0.000 1.336 173 I HN 0.515 nan 8.210 nan 0.000 0.467 174 S N 3.476 119.177 115.700 0.002 0.000 2.669 174 S HA 0.293 4.760 4.470 -0.006 0.000 0.270 174 S C 0.916 175.508 174.600 -0.013 0.000 1.225 174 S CA -0.633 57.565 58.200 -0.004 0.000 0.991 174 S CB 1.476 64.671 63.200 -0.007 0.000 0.987 174 S HN 0.621 nan 8.310 nan 0.000 0.552 175 E N 0.650 120.843 120.200 -0.012 0.000 2.209 175 E HA -0.174 4.173 4.350 -0.006 0.000 0.196 175 E C 1.318 177.895 176.600 -0.038 0.000 0.993 175 E CA 0.836 57.224 56.400 -0.020 0.000 0.819 175 E CB -0.237 29.457 29.700 -0.010 0.000 0.745 175 E HN 0.531 nan 8.360 nan 0.000 0.477 176 N N 0.934 119.614 118.700 -0.033 0.000 2.443 176 N HA -0.118 4.618 4.740 -0.006 0.000 0.184 176 N C 0.806 176.282 175.510 -0.057 0.000 1.037 176 N CA 0.872 53.898 53.050 -0.041 0.000 0.896 176 N CB 0.076 38.546 38.487 -0.029 0.000 0.959 176 N HN 0.206 nan 8.380 nan 0.000 0.442 177 D N -0.068 120.296 120.400 -0.060 0.000 2.366 177 D HA 0.094 4.730 4.640 -0.006 0.000 0.205 177 D C 0.532 176.762 176.300 -0.116 0.000 1.022 177 D CA -0.004 53.951 54.000 -0.074 0.000 0.868 177 D CB 0.670 41.437 40.800 -0.054 0.000 0.953 177 D HN 0.188 nan 8.370 nan 0.000 0.514 178 L N 3.451 124.602 121.223 -0.121 0.000 2.455 178 L HA 0.150 4.486 4.340 -0.006 0.000 0.272 178 L C -1.952 174.786 176.870 -0.220 0.000 1.174 178 L CA -1.431 53.309 54.840 -0.165 0.000 0.869 178 L CB 0.115 42.100 42.059 -0.123 0.000 1.130 178 L HN -0.203 nan 8.230 nan 0.000 0.474 179 P HA 0.083 nan 4.420 nan 0.000 0.269 179 P C -1.006 176.035 177.300 -0.432 0.000 1.209 179 P CA -0.202 62.712 63.100 -0.309 0.000 0.776 179 P CB 0.624 32.112 31.700 -0.353 0.000 0.876 180 K N 2.335 122.466 120.400 -0.449 0.000 2.752 180 K HA 0.407 4.724 4.320 -0.006 0.000 0.199 180 K C -0.821 175.569 176.600 -0.350 0.000 1.069 180 K CA -0.151 55.669 56.287 -0.778 0.000 1.033 180 K CB 0.407 32.523 32.500 -0.639 0.000 1.229 180 K HN 0.391 nan 8.250 nan 0.000 0.572 181 L N 1.946 123.060 121.223 -0.181 0.000 2.346 181 L HA 0.619 4.955 4.340 -0.006 0.000 0.276 181 L C -0.523 176.444 176.870 0.161 0.000 1.006 181 L CA -1.411 53.432 54.840 0.006 0.000 0.817 181 L CB 2.055 44.091 42.059 -0.039 0.000 1.272 181 L HN 0.027 nan 8.230 nan 0.000 0.421 182 V N 4.295 124.284 119.914 0.127 0.000 2.444 182 V HA 0.465 4.581 4.120 -0.006 0.000 0.294 182 V C -0.036 176.097 176.094 0.066 0.000 1.022 182 V CA -0.323 62.042 62.300 0.109 0.000 0.850 182 V CB 1.977 33.857 31.823 0.095 0.000 0.992 182 V HN 0.510 nan 8.190 nan 0.000 0.426 183 I N 5.635 126.242 120.570 0.061 0.000 2.377 183 I HA 0.644 4.811 4.170 -0.006 0.000 0.293 183 I C -0.506 175.634 176.117 0.039 0.000 0.987 183 I CA -0.157 61.170 61.300 0.046 0.000 1.185 183 I CB 1.900 39.930 38.000 0.050 0.000 1.341 183 I HN 0.836 nan 8.210 nan 0.000 0.455 184 D N 4.601 125.019 120.400 0.030 0.000 2.838 184 D HA 0.177 4.813 4.640 -0.006 0.000 0.334 184 D C 0.684 176.996 176.300 0.020 0.000 1.315 184 D CA -0.793 53.221 54.000 0.024 0.000 0.917 184 D CB 0.612 41.425 40.800 0.023 0.000 1.435 184 D HN 0.235 nan 8.370 nan 0.000 0.517 185 R N -0.329 120.180 120.500 0.015 0.000 2.134 185 R HA -0.184 4.152 4.340 -0.006 0.000 0.248 185 R C 0.778 177.089 176.300 0.017 0.000 1.143 185 R CA 1.794 57.902 56.100 0.013 0.000 0.957 185 R CB -0.622 29.682 30.300 0.006 0.000 0.867 185 R HN 0.435 nan 8.270 nan 0.000 0.441 186 N N -0.213 118.497 118.700 0.016 0.000 2.459 186 N HA -0.057 4.679 4.740 -0.006 0.000 0.181 186 N C 1.319 176.841 175.510 0.020 0.000 1.046 186 N CA 1.122 54.182 53.050 0.016 0.000 0.904 186 N CB -0.263 38.232 38.487 0.012 0.000 0.964 186 N HN 0.247 nan 8.380 nan 0.000 0.444 187 T N 1.437 116.006 114.554 0.024 0.000 2.737 187 T HA -0.081 4.265 4.350 -0.006 0.000 0.269 187 T C 1.924 176.643 174.700 0.032 0.000 1.040 187 T CA 0.722 62.837 62.100 0.025 0.000 1.142 187 T CB -0.151 68.733 68.868 0.027 0.000 0.861 187 T HN 0.237 nan 8.240 nan 0.000 0.456 188 L N 0.354 121.604 121.223 0.046 0.000 2.191 188 L HA -0.017 4.319 4.340 -0.006 0.000 0.212 188 L C 2.292 179.196 176.870 0.058 0.000 1.103 188 L CA 0.889 55.772 54.840 0.072 0.000 0.769 188 L CB -0.644 41.482 42.059 0.111 0.000 0.908 188 L HN 0.309 nan 8.230 nan 0.000 0.438 189 L N -0.309 120.935 121.223 0.035 0.000 2.265 189 L HA -0.173 4.163 4.340 -0.006 0.000 0.215 189 L C 1.748 178.629 176.870 0.018 0.000 1.117 189 L CA 1.065 55.919 54.840 0.023 0.000 0.782 189 L CB -0.323 41.743 42.059 0.011 0.000 0.914 189 L HN 0.330 nan 8.230 nan 0.000 0.441 190 E N -0.613 119.597 120.200 0.017 0.000 2.463 190 E HA 0.125 4.471 4.350 -0.006 0.000 0.193 190 E C 0.315 176.920 176.600 0.007 0.000 1.041 190 E CA -0.082 56.324 56.400 0.009 0.000 0.879 190 E CB 0.423 30.126 29.700 0.006 0.000 0.997 190 E HN 0.413 nan 8.360 nan 0.000 0.478 191 R N 0.414 120.922 120.500 0.014 0.000 2.943 191 R HA 0.349 4.686 4.340 -0.006 0.000 0.246 191 R C 0.131 176.434 176.300 0.005 0.000 1.201 191 R CA -0.692 55.409 56.100 0.002 0.000 1.056 191 R CB 1.001 31.298 30.300 -0.004 0.000 1.243 191 R HN -0.024 nan 8.270 nan 0.000 0.498 192 E N 0.990 121.179 120.200 -0.018 0.000 2.869 192 E HA 0.002 4.349 4.350 -0.006 0.000 0.207 192 E C 0.190 176.752 176.600 -0.063 0.000 0.986 192 E CA -0.010 56.380 56.400 -0.016 0.000 1.131 192 E CB 1.179 30.868 29.700 -0.018 0.000 1.098 192 E HN 0.546 nan 8.360 nan 0.000 0.459 193 E N 0.531 120.658 120.200 -0.122 0.000 2.049 193 E HA -0.132 4.215 4.350 -0.006 0.000 0.198 193 E C -0.271 176.052 176.600 -0.461 0.000 1.007 193 E CA 1.289 57.474 56.400 -0.358 0.000 0.809 193 E CB 0.086 29.470 29.700 -0.527 0.000 0.749 193 E HN 0.055 nan 8.360 nan 0.000 0.450 194 F N 0.657 120.609 119.950 0.002 0.000 2.436 194 F HA 0.281 4.804 4.527 -0.007 0.000 0.340 194 F C 1.381 177.184 175.800 0.005 0.000 1.113 194 F CA -0.599 57.404 58.000 0.005 0.000 1.022 194 F CB 1.471 40.472 39.000 0.003 0.000 1.128 194 F HN -0.038 nan 8.300 nan 0.000 0.466 195 E N 2.267 122.569 120.200 0.171 0.000 2.107 195 E HA -0.178 4.168 4.350 -0.006 0.000 0.191 195 E C 0.009 176.678 176.600 0.116 0.000 0.982 195 E CA 0.588 57.054 56.400 0.111 0.000 0.809 195 E CB 0.082 29.832 29.700 0.083 0.000 0.756 195 E HN 0.703 nan 8.360 nan 0.000 0.459 196 N N 1.096 119.886 118.700 0.150 0.000 2.434 196 N HA 0.067 4.804 4.740 -0.006 0.000 0.272 196 N C -1.679 173.868 175.510 0.062 0.000 1.040 196 N CA -1.353 51.764 53.050 0.112 0.000 0.956 196 N CB 1.627 40.188 38.487 0.124 0.000 1.108 196 N HN -0.159 nan 8.380 nan 0.000 0.481 197 P HA -0.154 nan 4.420 nan 0.000 0.220 197 P C 0.401 177.529 177.300 -0.286 0.000 1.148 197 P CA 1.350 64.349 63.100 -0.167 0.000 0.803 197 P CB 0.019 31.555 31.700 -0.273 0.000 0.782 198 Y N 0.712 120.978 120.300 -0.057 0.000 2.314 198 Y HA 0.023 4.570 4.550 -0.006 0.000 0.293 198 Y C 2.883 178.683 175.900 -0.167 0.000 1.129 198 Y CA 0.959 59.005 58.100 -0.089 0.000 1.201 198 Y CB -1.425 36.998 38.460 -0.062 0.000 0.999 198 Y HN -0.036 nan 8.280 nan 0.000 0.541 199 A N 0.275 123.052 122.820 -0.073 0.000 1.877 199 A HA -0.263 4.054 4.320 -0.006 0.000 0.216 199 A C 2.343 179.466 177.584 -0.768 0.000 1.186 199 A CA 1.903 53.730 52.037 -0.350 0.000 0.620 199 A CB -0.840 18.022 19.000 -0.230 0.000 0.822 199 A HN 0.510 nan 8.150 nan 0.000 0.443 200 M N 0.370 119.620 119.600 -0.583 0.000 2.065 200 M HA -0.183 4.294 4.480 -0.006 0.000 0.259 200 M C 2.107 178.225 176.300 -0.304 0.000 1.069 200 M CA 2.630 57.647 55.300 -0.472 0.000 1.110 200 M CB -0.308 32.256 32.600 -0.060 0.000 1.328 200 M HN 0.438 nan 8.290 nan 0.000 0.405 201 V N -2.305 117.487 119.914 -0.204 0.000 2.667 201 V HA -0.163 3.953 4.120 -0.006 0.000 0.252 201 V C 1.843 177.871 176.094 -0.110 0.000 1.065 201 V CA 1.633 63.858 62.300 -0.125 0.000 1.083 201 V CB -1.046 30.719 31.823 -0.097 0.000 0.692 201 V HN 0.452 nan 8.190 nan 0.000 0.468 202 K N 1.270 121.584 120.400 -0.143 0.000 2.103 202 K HA 0.134 4.450 4.320 -0.006 0.000 0.204 202 K C 2.442 178.952 176.600 -0.151 0.000 1.052 202 K CA 1.403 57.616 56.287 -0.122 0.000 0.945 202 K CB -0.481 31.949 32.500 -0.117 0.000 0.722 202 K HN 0.559 nan 8.250 nan 0.000 0.443 203 A N 1.152 123.816 122.820 -0.261 0.000 1.933 203 A HA -0.153 4.164 4.320 -0.006 0.000 0.218 203 A C 2.096 179.635 177.584 -0.075 0.000 1.175 203 A CA 1.409 53.340 52.037 -0.177 0.000 0.628 203 A CB -0.420 18.426 19.000 -0.257 0.000 0.814 203 A HN 0.178 nan 8.150 nan 0.000 0.444 204 M N -0.651 118.902 119.600 -0.078 0.000 2.099 204 M HA -0.106 4.370 4.480 -0.006 0.000 0.262 204 M C 2.552 178.833 176.300 -0.031 0.000 1.067 204 M CA 1.377 56.656 55.300 -0.035 0.000 1.124 204 M CB -0.375 32.205 32.600 -0.034 0.000 1.353 204 M HN 0.460 nan 8.290 nan 0.000 0.410 205 A N 0.465 123.261 122.820 -0.041 0.000 1.908 205 A HA -0.119 4.198 4.320 -0.006 0.000 0.218 205 A C 2.354 179.920 177.584 -0.029 0.000 1.181 205 A CA 2.044 54.063 52.037 -0.030 0.000 0.627 205 A CB -1.008 17.974 19.000 -0.030 0.000 0.818 205 A HN 0.508 nan 8.150 nan 0.000 0.445 206 A N -0.212 122.584 122.820 -0.040 0.000 1.877 206 A HA -0.060 4.257 4.320 -0.006 0.000 0.216 206 A C 2.168 179.731 177.584 -0.035 0.000 1.186 206 A CA 1.528 53.541 52.037 -0.039 0.000 0.620 206 A CB -0.640 18.332 19.000 -0.047 0.000 0.822 206 A HN 0.480 nan 8.150 nan 0.000 0.443 207 L N -0.939 120.267 121.223 -0.028 0.000 2.083 207 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 207 L C 2.654 179.518 176.870 -0.011 0.000 1.083 207 L CA 1.739 56.566 54.840 -0.021 0.000 0.752 207 L CB -0.502 41.551 42.059 -0.009 0.000 0.899 207 L HN 0.501 nan 8.230 nan 0.000 0.433 208 E N 1.069 121.263 120.200 -0.009 0.000 2.051 208 E HA -0.200 4.147 4.350 -0.006 0.000 0.192 208 E C 2.071 178.672 176.600 0.001 0.000 0.991 208 E CA 1.407 57.806 56.400 -0.002 0.000 0.799 208 E CB -0.175 29.523 29.700 -0.003 0.000 0.748 208 E HN 0.398 nan 8.360 nan 0.000 0.449 209 I N 0.374 120.941 120.570 -0.005 0.000 2.226 209 I HA -0.263 3.903 4.170 -0.006 0.000 0.245 209 I C 2.375 178.494 176.117 0.004 0.000 1.100 209 I CA 1.094 62.394 61.300 -0.000 0.000 1.374 209 I CB -0.385 37.611 38.000 -0.007 0.000 1.057 209 I HN 0.208 nan 8.210 nan 0.000 0.413 210 A N 0.165 122.980 122.820 -0.009 0.000 1.902 210 A HA -0.265 4.051 4.320 -0.006 0.000 0.217 210 A C 2.328 179.924 177.584 0.021 0.000 1.181 210 A CA 1.900 53.932 52.037 -0.009 0.000 0.623 210 A CB -0.645 18.332 19.000 -0.039 0.000 0.818 210 A HN 0.491 nan 8.150 nan 0.000 0.443 211 E N -0.013 120.197 120.200 0.017 0.000 2.077 211 E HA -0.230 4.117 4.350 -0.006 0.000 0.193 211 E C 1.559 178.181 176.600 0.037 0.000 0.989 211 E CA 1.317 57.735 56.400 0.029 0.000 0.800 211 E CB -0.156 29.557 29.700 0.022 0.000 0.746 211 E HN 0.557 nan 8.360 nan 0.000 0.452 212 N N 0.332 119.051 118.700 0.031 0.000 2.289 212 N HA -0.136 4.601 4.740 -0.006 0.000 0.184 212 N C 1.846 177.384 175.510 0.048 0.000 1.016 212 N CA 0.815 53.885 53.050 0.034 0.000 0.872 212 N CB -0.266 38.237 38.487 0.025 0.000 0.973 212 N HN 0.070 nan 8.380 nan 0.000 0.433 213 V N 1.720 121.670 119.914 0.060 0.000 2.324 213 V HA -0.283 3.834 4.120 -0.006 0.000 0.250 213 V C 2.449 178.598 176.094 0.093 0.000 1.060 213 V CA 1.841 64.195 62.300 0.089 0.000 1.042 213 V CB -1.007 30.892 31.823 0.127 0.000 0.650 213 V HN 0.313 nan 8.190 nan 0.000 0.450 214 A N 0.088 122.961 122.820 0.088 0.000 1.892 214 A HA -0.323 3.994 4.320 -0.006 0.000 0.218 214 A C 1.988 179.618 177.584 0.076 0.000 1.188 214 A CA 2.395 54.483 52.037 0.086 0.000 0.631 214 A CB -0.775 18.273 19.000 0.080 0.000 0.822 214 A HN 0.561 nan 8.150 nan 0.000 0.447 215 D N -0.435 120.003 120.400 0.064 0.000 2.117 215 D HA -0.097 4.540 4.640 -0.006 0.000 0.197 215 D C 2.097 178.428 176.300 0.052 0.000 0.987 215 D CA 1.484 55.519 54.000 0.057 0.000 0.829 215 D CB -0.549 40.278 40.800 0.045 0.000 0.961 215 D HN 0.253 nan 8.370 nan 0.000 0.460 216 V N 0.706 120.648 119.914 0.046 0.000 2.261 216 V HA -0.228 3.889 4.120 -0.006 0.000 0.246 216 V C 2.518 178.625 176.094 0.021 0.000 1.047 216 V CA 1.744 64.064 62.300 0.033 0.000 1.015 216 V CB -0.764 31.081 31.823 0.036 0.000 0.642 216 V HN 0.128 nan 8.190 nan 0.000 0.446 217 S N -0.004 115.715 115.700 0.032 0.000 2.365 217 S HA -0.198 4.269 4.470 -0.006 0.000 0.225 217 S C 2.038 176.613 174.600 -0.040 0.000 1.039 217 S CA 1.693 59.890 58.200 -0.004 0.000 1.033 217 S CB -0.371 62.839 63.200 0.015 0.000 0.887 217 S HN 0.368 nan 8.310 nan 0.000 0.447 218 V N 1.685 121.624 119.914 0.042 0.000 2.343 218 V HA -0.196 3.920 4.120 -0.006 0.000 0.247 218 V C 2.494 178.642 176.094 0.090 0.000 1.051 218 V CA 2.019 64.401 62.300 0.137 0.000 1.036 218 V CB -0.605 31.343 31.823 0.208 0.000 0.654 218 V HN 0.555 nan 8.190 nan 0.000 0.451 219 E N 0.311 120.543 120.200 0.053 0.000 2.051 219 E HA -0.201 4.145 4.350 -0.006 0.000 0.192 219 E C 2.243 178.841 176.600 -0.003 0.000 0.991 219 E CA 1.554 57.978 56.400 0.039 0.000 0.799 219 E CB -0.441 29.280 29.700 0.034 0.000 0.748 219 E HN 0.576 nan 8.360 nan 0.000 0.449 220 G N -0.133 108.643 108.800 -0.041 0.000 2.421 220 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.217 220 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.217 220 G C 1.587 176.355 174.900 -0.221 0.000 1.143 220 G CA 0.802 45.863 45.100 -0.065 0.000 0.784 220 G HN 0.377 nan 8.290 nan 0.000 0.541 221 C N -0.743 118.351 119.300 -0.343 0.000 2.504 221 C HA 0.340 4.796 4.460 -0.006 0.000 0.279 221 C C 1.913 176.526 174.990 -0.629 0.000 1.358 221 C CA 0.156 58.789 59.018 -0.642 0.000 1.747 221 C CB -0.696 26.461 27.740 -0.971 0.000 2.037 221 C HN 0.371 nan 8.230 nan 0.000 0.503 222 F N -1.039 118.864 119.950 -0.077 0.000 2.746 222 F HA 0.259 4.783 4.527 -0.006 0.000 0.313 222 F C 1.632 177.411 175.800 -0.034 0.000 1.095 222 F CA 0.336 58.305 58.000 -0.053 0.000 1.224 222 F CB -0.187 38.793 39.000 -0.032 0.000 1.060 222 F HN -0.062 nan 8.300 nan 0.000 0.584 223 V N -1.638 118.340 119.914 0.107 0.000 2.950 223 V HA 0.096 4.213 4.120 -0.006 0.000 0.231 223 V C 0.284 176.415 176.094 0.063 0.000 1.205 223 V CA 0.060 62.410 62.300 0.083 0.000 1.239 223 V CB -0.013 31.856 31.823 0.076 0.000 1.050 223 V HN -0.071 nan 8.190 nan 0.000 0.498 224 E N 1.180 121.416 120.200 0.060 0.000 2.366 224 E HA 0.049 4.395 4.350 -0.006 0.000 0.266 224 E C 0.617 177.316 176.600 0.164 0.000 1.015 224 E CA 0.344 56.806 56.400 0.104 0.000 0.906 224 E CB 0.775 30.553 29.700 0.130 0.000 0.979 224 E HN 0.251 nan 8.360 nan 0.000 0.443 225 Q N 2.500 122.404 119.800 0.174 0.000 2.281 225 Q HA 0.077 4.414 4.340 -0.006 0.000 0.215 225 Q C -0.493 175.673 176.000 0.277 0.000 0.867 225 Q CA 0.069 56.002 55.803 0.216 0.000 0.940 225 Q CB 0.491 29.297 28.738 0.114 0.000 1.111 225 Q HN 0.521 nan 8.270 nan 0.000 0.513 226 D N 1.811 122.306 120.400 0.158 0.000 2.347 226 D HA 0.036 4.673 4.640 -0.006 0.000 0.235 226 D C 1.038 177.126 176.300 -0.353 0.000 1.149 226 D CA -0.069 53.915 54.000 -0.028 0.000 0.850 226 D CB 1.055 41.837 40.800 -0.031 0.000 1.061 226 D HN 0.062 nan 8.370 nan 0.000 0.487 227 K N 2.712 122.715 120.400 -0.662 0.000 2.209 227 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 227 K C 1.177 177.366 176.600 -0.685 0.000 1.048 227 K CA 0.972 56.434 56.287 -1.374 0.000 0.940 227 K CB 0.105 32.103 32.500 -0.836 0.000 0.729 227 K HN 0.331 nan 8.250 nan 0.000 0.451 228 E N 0.533 120.517 120.200 -0.359 0.000 2.333 228 E HA -0.093 4.254 4.350 -0.006 0.000 0.198 228 E C 1.774 178.268 176.600 -0.178 0.000 1.007 228 E CA 0.876 57.148 56.400 -0.213 0.000 0.845 228 E CB 0.201 29.821 29.700 -0.133 0.000 0.766 228 E HN 0.370 nan 8.360 nan 0.000 0.507 229 R N -1.071 119.314 120.500 -0.192 0.000 2.121 229 R HA 0.017 4.354 4.340 -0.006 0.000 0.206 229 R C 2.247 178.506 176.300 -0.068 0.000 1.094 229 R CA 0.721 56.761 56.100 -0.100 0.000 1.055 229 R CB -0.194 30.082 30.300 -0.041 0.000 0.964 229 R HN 0.317 nan 8.270 nan 0.000 0.473 230 Y N -0.341 119.925 120.300 -0.057 0.000 2.352 230 Y HA -0.022 4.524 4.550 -0.006 0.000 0.292 230 Y C 1.785 177.617 175.900 -0.113 0.000 1.136 230 Y CA 0.283 58.336 58.100 -0.078 0.000 1.227 230 Y CB -0.477 37.942 38.460 -0.068 0.000 0.991 230 Y HN -0.290 nan 8.280 nan 0.000 0.545 231 V N 1.912 121.793 119.914 -0.055 0.000 2.261 231 V HA -0.175 3.942 4.120 -0.006 0.000 0.246 231 V C -0.204 175.788 176.094 -0.170 0.000 1.047 231 V CA 1.997 64.270 62.300 -0.045 0.000 1.015 231 V CB -1.804 29.971 31.823 -0.080 0.000 0.642 231 V HN 0.297 nan 8.190 nan 0.000 0.446 232 P HA -0.107 nan 4.420 nan 0.000 0.217 232 P C 1.852 179.053 177.300 -0.166 0.000 1.150 232 P CA 1.482 64.488 63.100 -0.156 0.000 0.832 232 P CB -0.039 31.602 31.700 -0.098 0.000 0.787 233 I N -0.349 120.157 120.570 -0.106 0.000 2.127 233 I HA -0.234 3.932 4.170 -0.006 0.000 0.241 233 I C 2.343 178.378 176.117 -0.137 0.000 1.075 233 I CA 1.739 62.991 61.300 -0.080 0.000 1.334 233 I CB -0.937 37.051 38.000 -0.020 0.000 1.040 233 I HN -0.112 nan 8.210 nan 0.000 0.405 234 V N -0.797 118.999 119.914 -0.196 0.000 2.515 234 V HA -0.139 3.977 4.120 -0.006 0.000 0.250 234 V C 2.521 178.258 176.094 -0.596 0.000 1.058 234 V CA 1.514 63.645 62.300 -0.282 0.000 1.064 234 V CB -1.309 30.373 31.823 -0.235 0.000 0.675 234 V HN 0.344 nan 8.190 nan 0.000 0.461 235 A N 1.765 124.024 122.820 -0.934 0.000 1.933 235 A HA -0.153 4.163 4.320 -0.006 0.000 0.218 235 A C 2.611 180.012 177.584 -0.306 0.000 1.175 235 A CA 2.440 53.856 52.037 -1.034 0.000 0.628 235 A CB -1.031 17.466 19.000 -0.839 0.000 0.814 235 A HN 0.974 nan 8.150 nan 0.000 0.444 236 S N 0.182 115.770 115.700 -0.186 0.000 2.399 236 S HA 0.030 4.496 4.470 -0.006 0.000 0.231 236 S C 2.037 176.656 174.600 0.032 0.000 1.022 236 S CA 1.299 59.470 58.200 -0.048 0.000 0.983 236 S CB -0.604 62.570 63.200 -0.044 0.000 0.803 236 S HN 0.886 nan 8.310 nan 0.000 0.480 237 A N 1.620 124.472 122.820 0.055 0.000 1.933 237 A HA -0.063 4.253 4.320 -0.006 0.000 0.218 237 A C 2.018 179.778 177.584 0.294 0.000 1.175 237 A CA 1.690 53.824 52.037 0.162 0.000 0.628 237 A CB -1.070 18.032 19.000 0.171 0.000 0.814 237 A HN 0.653 nan 8.150 nan 0.000 0.444 238 H N 0.145 119.306 119.070 0.151 0.000 2.395 238 H HA -0.013 4.540 4.556 -0.006 0.000 0.299 238 H C 2.046 177.476 175.328 0.169 0.000 1.070 238 H CA 1.387 57.604 56.048 0.281 0.000 1.356 238 H CB -0.038 29.981 29.762 0.428 0.000 1.401 238 H HN 0.471 nan 8.280 nan 0.000 0.524 239 E N 0.321 120.655 120.200 0.223 0.000 2.118 239 E HA -0.170 4.176 4.350 -0.006 0.000 0.195 239 E C 2.209 178.859 176.600 0.082 0.000 0.992 239 E CA 0.905 57.380 56.400 0.125 0.000 0.804 239 E CB -0.271 29.476 29.700 0.078 0.000 0.741 239 E HN 0.539 nan 8.360 nan 0.000 0.458 240 M N -0.121 119.528 119.600 0.081 0.000 2.080 240 M HA -0.187 4.289 4.480 -0.006 0.000 0.260 240 M C 2.458 178.772 176.300 0.024 0.000 1.068 240 M CA 1.504 56.834 55.300 0.049 0.000 1.109 240 M CB -0.323 32.309 32.600 0.054 0.000 1.342 240 M HN 0.067 nan 8.290 nan 0.000 0.405 241 M N 0.181 119.794 119.600 0.022 0.000 2.229 241 M HA -0.132 4.345 4.480 -0.006 0.000 0.264 241 M C 2.113 178.361 176.300 -0.086 0.000 1.063 241 M CA 1.697 56.950 55.300 -0.079 0.000 1.114 241 M CB -0.381 32.081 32.600 -0.229 0.000 1.387 241 M HN 0.093 nan 8.290 nan 0.000 0.420 242 R N -0.230 120.255 120.500 -0.024 0.000 2.105 242 R HA -0.166 4.170 4.340 -0.006 0.000 0.239 242 R C 1.678 177.968 176.300 -0.015 0.000 1.135 242 R CA 1.382 57.474 56.100 -0.013 0.000 0.967 242 R CB -0.046 30.276 30.300 0.036 0.000 0.861 242 R HN 0.195 nan 8.270 nan 0.000 0.442 243 K N 0.344 120.741 120.400 -0.006 0.000 2.076 243 K HA 0.059 4.375 4.320 -0.006 0.000 0.204 243 K C 2.016 178.602 176.600 -0.023 0.000 1.051 243 K CA 1.167 57.448 56.287 -0.009 0.000 0.949 243 K CB -0.533 31.966 32.500 -0.000 0.000 0.726 243 K HN 0.254 nan 8.250 nan 0.000 0.443 244 A N 1.768 124.568 122.820 -0.032 0.000 1.903 244 A HA -0.247 4.069 4.320 -0.006 0.000 0.219 244 A C 2.414 179.965 177.584 -0.054 0.000 1.191 244 A CA 2.694 54.703 52.037 -0.046 0.000 0.638 244 A CB -0.828 18.136 19.000 -0.059 0.000 0.823 244 A HN 0.317 nan 8.150 nan 0.000 0.451 245 A N -0.717 122.064 122.820 -0.064 0.000 1.902 245 A HA -0.189 4.128 4.320 -0.006 0.000 0.217 245 A C 1.940 179.503 177.584 -0.035 0.000 1.181 245 A CA 1.725 53.727 52.037 -0.059 0.000 0.623 245 A CB -0.561 18.400 19.000 -0.065 0.000 0.818 245 A HN 0.666 nan 8.150 nan 0.000 0.443 246 E N -0.380 119.803 120.200 -0.028 0.000 2.077 246 E HA -0.160 4.187 4.350 -0.006 0.000 0.193 246 E C 1.959 178.545 176.600 -0.022 0.000 0.989 246 E CA 1.082 57.471 56.400 -0.019 0.000 0.800 246 E CB -0.261 29.431 29.700 -0.014 0.000 0.746 246 E HN 0.625 nan 8.360 nan 0.000 0.452 247 L N 0.389 121.595 121.223 -0.029 0.000 2.046 247 L HA -0.202 4.134 4.340 -0.006 0.000 0.208 247 L C 2.541 179.386 176.870 -0.042 0.000 1.077 247 L CA 1.059 55.877 54.840 -0.037 0.000 0.747 247 L CB -0.373 41.662 42.059 -0.041 0.000 0.896 247 L HN 0.157 nan 8.230 nan 0.000 0.432 248 A N -0.320 122.479 122.820 -0.036 0.000 1.902 248 A HA -0.306 4.011 4.320 -0.006 0.000 0.217 248 A C 1.930 179.515 177.584 0.001 0.000 1.181 248 A CA 2.163 54.188 52.037 -0.020 0.000 0.623 248 A CB -0.689 18.299 19.000 -0.020 0.000 0.818 248 A HN 0.481 nan 8.150 nan 0.000 0.443 249 D N -0.831 119.567 120.400 -0.003 0.000 2.097 249 D HA -0.184 4.452 4.640 -0.006 0.000 0.195 249 D C 1.952 178.256 176.300 0.008 0.000 0.989 249 D CA 1.620 55.626 54.000 0.009 0.000 0.827 249 D CB -0.122 40.679 40.800 0.001 0.000 0.966 249 D HN 0.598 nan 8.370 nan 0.000 0.456 250 E N -0.643 119.552 120.200 -0.009 0.000 2.077 250 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 250 E C 2.051 178.639 176.600 -0.021 0.000 0.989 250 E CA 0.856 57.246 56.400 -0.016 0.000 0.800 250 E CB -0.158 29.526 29.700 -0.026 0.000 0.746 250 E HN 0.365 nan 8.360 nan 0.000 0.452 251 A N 1.231 124.023 122.820 -0.048 0.000 1.883 251 A HA -0.261 4.055 4.320 -0.006 0.000 0.217 251 A C 2.112 179.720 177.584 0.041 0.000 1.186 251 A CA 1.916 53.898 52.037 -0.092 0.000 0.624 251 A CB -0.558 18.291 19.000 -0.251 0.000 0.822 251 A HN 0.179 nan 8.150 nan 0.000 0.444 252 R N -0.569 119.988 120.500 0.095 0.000 2.092 252 R HA -0.105 4.231 4.340 -0.006 0.000 0.231 252 R C 1.884 178.238 176.300 0.090 0.000 1.119 252 R CA 1.422 57.607 56.100 0.141 0.000 0.970 252 R CB -0.166 30.207 30.300 0.121 0.000 0.864 252 R HN 0.479 nan 8.270 nan 0.000 0.440 253 E N 0.826 121.056 120.200 0.050 0.000 2.110 253 E HA -0.196 4.151 4.350 -0.006 0.000 0.193 253 E C 2.079 178.699 176.600 0.033 0.000 0.988 253 E CA 0.976 57.395 56.400 0.031 0.000 0.804 253 E CB -0.186 29.521 29.700 0.011 0.000 0.745 253 E HN 0.420 nan 8.360 nan 0.000 0.458 254 L N 1.293 122.536 121.223 0.035 0.000 1.990 254 L HA -0.225 4.112 4.340 -0.006 0.000 0.213 254 L C 2.458 179.371 176.870 0.070 0.000 1.072 254 L CA 1.316 56.181 54.840 0.042 0.000 0.755 254 L CB -0.438 41.643 42.059 0.037 0.000 0.889 254 L HN 0.070 nan 8.230 nan 0.000 0.432 255 E N 0.330 120.597 120.200 0.111 0.000 2.118 255 E HA -0.242 4.104 4.350 -0.006 0.000 0.195 255 E C 2.126 178.777 176.600 0.084 0.000 0.992 255 E CA 1.260 57.736 56.400 0.126 0.000 0.804 255 E CB -0.179 29.628 29.700 0.179 0.000 0.741 255 E HN 0.503 nan 8.360 nan 0.000 0.458 256 K N 0.814 121.254 120.400 0.066 0.000 2.057 256 K HA -0.104 4.212 4.320 -0.006 0.000 0.207 256 K C 2.357 178.970 176.600 0.021 0.000 1.049 256 K CA 1.515 57.824 56.287 0.037 0.000 0.931 256 K CB -0.215 32.294 32.500 0.015 0.000 0.714 256 K HN 0.098 nan 8.250 nan 0.000 0.440 257 S N 1.063 116.777 115.700 0.022 0.000 2.442 257 S HA -0.086 4.380 4.470 -0.006 0.000 0.236 257 S C 1.257 175.869 174.600 0.021 0.000 1.007 257 S CA 1.027 59.235 58.200 0.012 0.000 0.965 257 S CB -0.140 63.066 63.200 0.009 0.000 0.773 257 S HN 0.211 nan 8.310 nan 0.000 0.504 258 N N 1.298 120.020 118.700 0.037 0.000 2.235 258 N HA 0.100 4.837 4.740 -0.006 0.000 0.209 258 N C -0.371 175.166 175.510 0.046 0.000 1.122 258 N CA 0.489 53.564 53.050 0.041 0.000 0.845 258 N CB -0.026 38.493 38.487 0.053 0.000 1.004 258 N HN 0.378 nan 8.380 nan 0.000 0.499 259 D N 0.707 121.134 120.400 0.046 0.000 2.697 259 D HA -0.213 4.423 4.640 -0.006 0.000 0.235 259 D C -0.121 176.223 176.300 0.073 0.000 1.167 259 D CA 0.667 54.705 54.000 0.064 0.000 0.656 259 D CB -1.005 39.833 40.800 0.063 0.000 1.025 259 D HN 0.402 nan 8.370 nan 0.000 0.419 260 A N -0.101 122.763 122.820 0.073 0.000 2.568 260 A HA 0.411 4.727 4.320 -0.006 0.000 0.287 260 A C 0.299 177.920 177.584 0.062 0.000 0.967 260 A CA -0.180 51.896 52.037 0.065 0.000 1.004 260 A CB 0.788 19.827 19.000 0.065 0.000 1.233 260 A HN 0.159 nan 8.150 nan 0.000 0.513 261 V N 1.577 121.536 119.914 0.074 0.000 2.421 261 V HA 0.072 4.188 4.120 -0.006 0.000 0.271 261 V C 0.478 176.587 176.094 0.025 0.000 1.031 261 V CA -0.188 62.149 62.300 0.061 0.000 1.032 261 V CB 0.434 32.310 31.823 0.088 0.000 1.009 261 V HN 0.552 nan 8.190 nan 0.000 0.477 262 L N 8.018 129.226 121.223 -0.024 0.000 2.513 262 L HA 0.250 4.586 4.340 -0.006 0.000 0.272 262 L C 0.406 177.254 176.870 -0.037 0.000 1.187 262 L CA 0.852 55.663 54.840 -0.049 0.000 0.895 262 L CB -0.050 41.945 42.059 -0.107 0.000 1.147 262 L HN 0.613 nan 8.230 nan 0.000 0.483 263 R N 2.719 123.199 120.500 -0.033 0.000 2.575 263 R HA 0.567 4.904 4.340 -0.006 0.000 0.293 263 R C -0.760 175.508 176.300 -0.053 0.000 0.983 263 R CA -0.373 55.706 56.100 -0.035 0.000 0.887 263 R CB 1.720 32.005 30.300 -0.026 0.000 1.184 263 R HN 0.682 nan 8.270 nan 0.000 0.445 264 T N -0.331 114.182 114.554 -0.068 0.000 3.317 264 T HA 0.348 4.695 4.350 -0.006 0.000 0.361 264 T C -2.299 172.303 174.700 -0.163 0.000 1.499 264 T CA -1.797 60.242 62.100 -0.102 0.000 1.529 264 T CB 0.864 69.671 68.868 -0.102 0.000 0.997 264 T HN 0.284 nan 8.240 nan 0.000 0.624 265 P HA 0.365 nan 4.420 nan 0.000 0.278 265 P C -0.568 176.602 177.300 -0.216 0.000 1.258 265 P CA -0.486 62.531 63.100 -0.139 0.000 0.811 265 P CB 0.760 32.431 31.700 -0.049 0.000 1.063 266 H N -0.629 118.451 119.070 0.018 0.000 2.582 266 H HA 0.473 5.026 4.556 -0.006 0.000 0.345 266 H C 0.575 175.908 175.328 0.009 0.000 1.104 266 H CA -0.199 55.861 56.048 0.020 0.000 1.390 266 H CB 0.528 30.309 29.762 0.032 0.000 1.461 266 H HN 0.494 nan 8.280 nan 0.000 0.551 267 A N 3.938 126.832 122.820 0.123 0.000 2.287 267 A HA 0.251 4.567 4.320 -0.006 0.000 0.273 267 A C -1.367 176.259 177.584 0.071 0.000 1.091 267 A CA -1.454 50.626 52.037 0.070 0.000 0.817 267 A CB 0.093 19.119 19.000 0.044 0.000 1.069 267 A HN 0.607 nan 8.150 nan 0.000 0.492 268 P HA -0.144 nan 4.420 nan 0.000 0.219 268 P C 0.425 177.732 177.300 0.013 0.000 1.146 268 P CA 1.664 64.775 63.100 0.018 0.000 0.808 268 P CB 0.054 31.758 31.700 0.007 0.000 0.779 269 D N -1.954 118.460 120.400 0.023 0.000 2.319 269 D HA 0.091 4.728 4.640 -0.006 0.000 0.230 269 D C 1.396 177.717 176.300 0.036 0.000 1.094 269 D CA 0.415 54.426 54.000 0.019 0.000 0.856 269 D CB -0.830 39.981 40.800 0.017 0.000 0.915 269 D HN 0.217 nan 8.370 nan 0.000 0.517 270 G N 0.462 109.297 108.800 0.058 0.000 2.217 270 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.246 270 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.246 270 G C 0.360 175.362 174.900 0.171 0.000 0.990 270 G CA 0.259 45.416 45.100 0.094 0.000 0.627 270 G HN 0.653 nan 8.290 nan 0.000 0.522 271 K N 1.318 121.786 120.400 0.114 0.000 2.448 271 K HA 0.447 4.763 4.320 -0.006 0.000 0.278 271 K C 0.362 177.016 176.600 0.091 0.000 1.009 271 K CA 0.029 56.371 56.287 0.091 0.000 0.995 271 K CB 0.809 33.339 32.500 0.050 0.000 0.917 271 K HN 0.351 nan 8.250 nan 0.000 0.481 272 V N 6.872 126.816 119.914 0.049 0.000 2.406 272 V HA 0.252 4.369 4.120 -0.006 0.000 0.272 272 V C 0.324 176.387 176.094 -0.052 0.000 1.043 272 V CA -0.583 61.684 62.300 -0.054 0.000 0.915 272 V CB 0.345 32.128 31.823 -0.067 0.000 0.988 272 V HN 0.635 nan 8.190 nan 0.000 0.466 273 L N 3.492 124.671 121.223 -0.073 0.000 2.448 273 L HA 0.739 5.075 4.340 -0.006 0.000 0.258 273 L C 0.347 177.181 176.870 -0.060 0.000 1.104 273 L CA -0.222 54.588 54.840 -0.051 0.000 0.800 273 L CB 1.517 43.551 42.059 -0.041 0.000 1.241 273 L HN 0.637 nan 8.230 nan 0.000 0.472 274 S N -0.251 115.422 115.700 -0.045 0.000 2.541 274 S HA 0.691 5.157 4.470 -0.006 0.000 0.271 274 S C -1.598 172.981 174.600 -0.036 0.000 1.133 274 S CA -0.757 57.417 58.200 -0.043 0.000 0.876 274 S CB 1.461 64.639 63.200 -0.037 0.000 1.105 274 S HN 0.694 nan 8.310 nan 0.000 0.470 275 K N 2.024 122.403 120.400 -0.035 0.000 2.607 275 K HA 0.590 4.906 4.320 -0.006 0.000 0.287 275 K C -0.451 176.139 176.600 -0.016 0.000 0.996 275 K CA -1.008 55.263 56.287 -0.027 0.000 0.876 275 K CB 0.954 33.431 32.500 -0.037 0.000 1.496 275 K HN 0.388 nan 8.250 nan 0.000 0.415 276 R N 0.621 121.120 120.500 -0.001 0.000 2.306 276 R HA 0.192 4.529 4.340 -0.006 0.000 0.183 276 R C -0.172 176.155 176.300 0.045 0.000 0.937 276 R CA 0.192 56.302 56.100 0.017 0.000 1.118 276 R CB 0.196 30.507 30.300 0.018 0.000 1.224 276 R HN 0.525 nan 8.270 nan 0.000 0.597 277 K N 1.415 121.841 120.400 0.043 0.000 2.350 277 K HA 0.034 4.351 4.320 -0.006 0.000 0.279 277 K C 0.683 177.343 176.600 0.099 0.000 1.027 277 K CA -0.182 56.152 56.287 0.078 0.000 0.969 277 K CB 0.625 33.161 32.500 0.060 0.000 0.954 277 K HN -0.057 nan 8.250 nan 0.000 0.474 278 F N 2.822 122.777 119.950 0.007 0.000 2.120 278 F HA -0.245 4.283 4.527 0.002 0.000 0.300 278 F C 1.477 177.281 175.800 0.005 0.000 1.095 278 F CA 1.598 59.602 58.000 0.007 0.000 1.249 278 F CB 0.213 39.218 39.000 0.009 0.000 0.995 278 F HN 0.466 nan 8.300 nan 0.000 0.480 279 M N 0.532 120.174 119.600 0.070 0.000 2.561 279 M HA 0.053 4.529 4.480 -0.006 0.000 0.238 279 M C 0.286 176.553 176.300 -0.055 0.000 1.131 279 M CA 0.298 55.581 55.300 -0.027 0.000 1.046 279 M CB -1.554 31.095 32.600 0.082 0.000 1.532 279 M HN 0.235 nan 8.290 nan 0.000 0.497 280 E N 1.683 121.855 120.200 -0.047 0.000 2.229 280 E HA 0.083 4.429 4.350 -0.006 0.000 0.283 280 E C -0.884 175.678 176.600 -0.063 0.000 1.030 280 E CA -0.481 55.897 56.400 -0.037 0.000 0.836 280 E CB 0.881 30.573 29.700 -0.013 0.000 1.068 280 E HN 0.038 nan 8.360 nan 0.000 0.401 281 D N 5.958 126.327 120.400 -0.052 0.000 2.525 281 D HA 0.040 4.676 4.640 -0.006 0.000 0.235 281 D C -2.028 174.244 176.300 -0.046 0.000 1.137 281 D CA -0.811 53.157 54.000 -0.053 0.000 0.868 281 D CB 0.666 41.444 40.800 -0.036 0.000 1.180 281 D HN 0.396 nan 8.370 nan 0.000 0.465 282 P HA 0.212 nan 4.420 nan 0.000 0.276 282 P C -0.506 176.775 177.300 -0.031 0.000 1.230 282 P CA -0.104 62.970 63.100 -0.043 0.000 0.776 282 P CB 1.378 33.049 31.700 -0.049 0.000 0.888 283 E N 0.000 120.184 120.200 -0.027 0.000 2.725 283 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440