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 2qlz_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPDLFYILGN KVRRDLLSHL TCXECYFSLL SSKVSVSSTA VAKHLKIXER DATA SEQUENCE EGVLQSYEKE EXXXXXTKKY YKISIAKSYV FTLTPEXFWY KGLDLGDAEL DATA SEQUENCE RDFEISLSGL DTEPSTLKEX ITDFIKANKE LEKVLEAFKT IESYRSSLXR DATA SEQUENCE KIKEAYLKEI GDXTQLAILH YLLLNGRATV EELSDRLNLK EREVREKISE DATA SEQUENCE XARFVPVKII NDNTVVLDED QILR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.029 0.000 1.382 2 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2 E CB 0.000 29.723 29.700 0.038 0.000 0.812 3 P HA 0.175 nan 4.420 nan 0.000 0.271 3 P C -1.230 176.051 177.300 -0.032 0.000 1.226 3 P CA 0.036 63.148 63.100 0.020 0.000 0.765 3 P CB 0.674 32.395 31.700 0.035 0.000 0.835 4 D N 3.712 124.101 120.400 -0.020 0.000 2.453 4 D HA 0.020 4.662 4.640 0.005 0.000 0.223 4 D C 1.053 177.288 176.300 -0.107 0.000 1.183 4 D CA -0.159 53.800 54.000 -0.069 0.000 0.933 4 D CB 0.341 41.159 40.800 0.031 0.000 1.038 4 D HN 0.103 nan 8.370 nan 0.000 0.513 5 L N 3.103 124.123 121.223 -0.338 0.000 2.083 5 L HA -0.168 4.174 4.340 0.005 0.000 0.209 5 L C 1.768 178.458 176.870 -0.299 0.000 1.083 5 L CA 1.048 55.649 54.840 -0.398 0.000 0.752 5 L CB -0.873 40.748 42.059 -0.731 0.000 0.899 5 L HN 0.377 nan 8.230 nan 0.000 0.433 6 F N -0.305 119.494 119.950 -0.253 0.000 2.043 6 F HA -0.312 4.218 4.527 0.004 0.000 0.297 6 F C 2.709 178.443 175.800 -0.109 0.000 1.121 6 F CA 1.550 59.417 58.000 -0.222 0.000 1.199 6 F CB -1.638 37.200 39.000 -0.270 0.000 0.968 6 F HN 0.043 nan 8.300 nan 0.000 0.478 7 Y N 0.919 121.247 120.300 0.046 0.000 2.114 7 Y HA -0.260 4.293 4.550 0.004 0.000 0.282 7 Y C 2.314 178.205 175.900 -0.015 0.000 1.165 7 Y CA 1.409 59.512 58.100 0.006 0.000 1.148 7 Y CB -0.624 37.834 38.460 -0.002 0.000 0.972 7 Y HN -0.046 nan 8.280 nan 0.000 0.504 8 I N 0.368 120.790 120.570 -0.247 0.000 2.163 8 I HA -0.321 3.851 4.170 0.005 0.000 0.243 8 I C 2.433 178.410 176.117 -0.233 0.000 1.085 8 I CA 1.595 62.718 61.300 -0.294 0.000 1.347 8 I CB -1.533 36.378 38.000 -0.148 0.000 1.044 8 I HN 0.355 nan 8.210 nan 0.000 0.408 9 L N 0.194 121.330 121.223 -0.145 0.000 2.313 9 L HA 0.010 4.353 4.340 0.005 0.000 0.214 9 L C 2.272 179.092 176.870 -0.082 0.000 1.119 9 L CA 0.739 55.522 54.840 -0.095 0.000 0.809 9 L CB -0.839 41.194 42.059 -0.044 0.000 0.933 9 L HN 0.274 nan 8.230 nan 0.000 0.449 10 G N -0.077 108.670 108.800 -0.088 0.000 2.807 10 G HA2 -0.162 3.801 3.960 0.005 0.000 0.207 10 G HA3 -0.162 3.801 3.960 0.005 0.000 0.207 10 G C 0.464 175.305 174.900 -0.098 0.000 1.151 10 G CA 0.034 45.094 45.100 -0.067 0.000 0.800 10 G HN 0.275 nan 8.290 nan 0.000 0.523 11 N N -0.191 118.417 118.700 -0.153 0.000 2.269 11 N HA 0.188 4.931 4.740 0.005 0.000 0.304 11 N C 0.656 176.060 175.510 -0.177 0.000 1.072 11 N CA -0.691 52.257 53.050 -0.169 0.000 0.802 11 N CB 1.588 39.931 38.487 -0.241 0.000 1.348 11 N HN -0.228 nan 8.380 nan 0.000 0.484 12 K N 2.111 122.427 120.400 -0.140 0.000 2.217 12 K HA 0.013 4.336 4.320 0.005 0.000 0.202 12 K C 1.255 177.771 176.600 -0.139 0.000 1.051 12 K CA 0.941 57.163 56.287 -0.108 0.000 0.952 12 K CB 0.105 32.565 32.500 -0.067 0.000 0.736 12 K HN 0.442 nan 8.250 nan 0.000 0.453 13 V N 0.656 120.433 119.914 -0.228 0.000 2.535 13 V HA -0.098 4.025 4.120 0.005 0.000 0.246 13 V C 2.341 178.270 176.094 -0.276 0.000 1.045 13 V CA 1.145 63.298 62.300 -0.245 0.000 1.058 13 V CB -0.339 31.313 31.823 -0.285 0.000 0.689 13 V HN 0.265 nan 8.190 nan 0.000 0.461 14 R N -0.156 120.116 120.500 -0.381 0.000 2.096 14 R HA -0.119 4.223 4.340 0.005 0.000 0.235 14 R C 2.539 178.745 176.300 -0.156 0.000 1.127 14 R CA 1.410 57.345 56.100 -0.275 0.000 0.968 14 R CB -0.260 29.865 30.300 -0.291 0.000 0.861 14 R HN 0.467 nan 8.270 nan 0.000 0.440 15 R N 0.073 120.495 120.500 -0.130 0.000 2.066 15 R HA -0.125 4.218 4.340 0.005 0.000 0.232 15 R C 1.901 178.177 176.300 -0.039 0.000 1.131 15 R CA 1.628 57.686 56.100 -0.070 0.000 0.955 15 R CB -0.317 29.950 30.300 -0.054 0.000 0.851 15 R HN 0.158 nan 8.270 nan 0.000 0.432 16 D N 0.669 121.046 120.400 -0.039 0.000 2.097 16 D HA -0.132 4.511 4.640 0.005 0.000 0.195 16 D C 1.901 178.253 176.300 0.087 0.000 0.989 16 D CA 1.099 55.114 54.000 0.024 0.000 0.827 16 D CB -0.024 40.775 40.800 -0.001 0.000 0.966 16 D HN 0.060 nan 8.370 nan 0.000 0.456 17 L N -0.146 121.065 121.223 -0.020 0.000 2.013 17 L HA -0.201 4.142 4.340 0.005 0.000 0.212 17 L C 2.668 179.536 176.870 -0.003 0.000 1.073 17 L CA 0.889 55.703 54.840 -0.042 0.000 0.753 17 L CB -0.443 41.549 42.059 -0.110 0.000 0.890 17 L HN 0.186 nan 8.230 nan 0.000 0.432 18 L N -0.575 120.636 121.223 -0.020 0.000 2.093 18 L HA -0.179 4.164 4.340 0.005 0.000 0.208 18 L C 2.812 179.694 176.870 0.021 0.000 1.085 18 L CA 1.479 56.317 54.840 -0.003 0.000 0.755 18 L CB -0.470 41.580 42.059 -0.015 0.000 0.904 18 L HN 0.404 nan 8.230 nan 0.000 0.435 19 S N -1.988 113.715 115.700 0.005 0.000 2.453 19 S HA -0.167 4.306 4.470 0.005 0.000 0.231 19 S C 1.655 176.190 174.600 -0.109 0.000 1.005 19 S CA 0.710 58.902 58.200 -0.014 0.000 0.949 19 S CB -0.456 62.725 63.200 -0.031 0.000 0.774 19 S HN 0.481 nan 8.310 nan 0.000 0.510 20 H N 1.180 120.156 119.070 -0.157 0.000 2.403 20 H HA 0.329 4.887 4.556 0.005 0.000 0.298 20 H C 1.810 177.124 175.328 -0.022 0.000 1.059 20 H CA 1.294 57.170 56.048 -0.286 0.000 1.363 20 H CB -0.214 29.302 29.762 -0.410 0.000 1.410 20 H HN 0.267 nan 8.280 nan 0.000 0.528 21 L N 0.458 121.741 121.223 0.100 0.000 2.362 21 L HA -0.105 4.237 4.340 0.005 0.000 0.219 21 L C 1.928 178.841 176.870 0.071 0.000 1.134 21 L CA 1.413 56.307 54.840 0.089 0.000 0.807 21 L CB -0.378 41.720 42.059 0.064 0.000 0.927 21 L HN 0.447 nan 8.230 nan 0.000 0.447 22 T N -4.993 109.600 114.554 0.064 0.000 3.148 22 T HA 0.058 4.411 4.350 0.005 0.000 0.253 22 T C 0.521 175.155 174.700 -0.109 0.000 1.134 22 T CA -0.234 61.890 62.100 0.040 0.000 1.051 22 T CB -0.279 68.664 68.868 0.126 0.000 0.959 22 T HN 0.252 nan 8.240 nan 0.000 0.525 26 C N 0.726 119.877 119.300 -0.248 0.000 2.446 26 C HA 0.144 4.607 4.460 0.005 0.000 0.279 26 C C 0.734 175.297 174.990 -0.710 0.000 1.366 26 C CA 0.309 59.028 59.018 -0.499 0.000 1.763 26 C CB -1.030 26.305 27.740 -0.676 0.000 1.929 26 C HN 0.216 nan 8.230 nan 0.000 0.509 27 Y N -1.575 118.568 120.300 -0.261 0.000 2.487 27 Y HA 0.451 5.004 4.550 0.004 0.000 0.337 27 Y C 0.706 176.456 175.900 -0.250 0.000 1.076 27 Y CA -0.964 56.960 58.100 -0.294 0.000 1.115 27 Y CB 0.634 39.103 38.460 0.014 0.000 1.235 27 Y HN -0.005 nan 8.280 nan 0.000 0.468 28 F N -0.113 119.953 119.950 0.192 0.000 2.727 28 F HA 0.172 4.702 4.527 0.005 0.000 0.302 28 F C 0.537 176.378 175.800 0.068 0.000 1.097 28 F CA -0.147 57.910 58.000 0.095 0.000 1.330 28 F CB 0.517 39.553 39.000 0.060 0.000 1.084 28 F HN 0.383 nan 8.300 nan 0.000 0.578 29 S N -0.833 114.975 115.700 0.181 0.000 2.570 29 S HA 0.453 4.926 4.470 0.005 0.000 0.270 29 S C -0.146 174.355 174.600 -0.167 0.000 1.149 29 S CA -0.820 57.396 58.200 0.027 0.000 0.837 29 S CB 1.363 64.561 63.200 -0.003 0.000 1.124 29 S HN 0.089 nan 8.310 nan 0.000 0.465 30 L N 0.338 121.430 121.223 -0.219 0.000 2.492 30 L HA 0.383 4.726 4.340 0.005 0.000 0.223 30 L C 0.055 176.478 176.870 -0.746 0.000 1.132 30 L CA 0.510 55.143 54.840 -0.346 0.000 0.850 30 L CB -0.453 41.521 42.059 -0.143 0.000 0.966 30 L HN 0.452 nan 8.230 nan 0.000 0.454 31 L N -1.468 119.350 121.223 -0.675 0.000 2.319 31 L HA 0.431 4.773 4.340 0.005 0.000 0.267 31 L C 0.201 176.797 176.870 -0.457 0.000 1.011 31 L CA -0.506 54.020 54.840 -0.524 0.000 0.818 31 L CB 2.139 44.065 42.059 -0.222 0.000 1.316 31 L HN -0.135 nan 8.230 nan 0.000 0.432 32 S N -0.406 115.197 115.700 -0.161 0.000 2.614 32 S HA 0.078 4.551 4.470 0.005 0.000 0.265 32 S C 1.077 175.657 174.600 -0.034 0.000 1.303 32 S CA -0.215 57.974 58.200 -0.017 0.000 1.000 32 S CB 1.565 64.791 63.200 0.044 0.000 0.935 32 S HN 0.811 nan 8.310 nan 0.000 0.551 33 S N 1.769 117.464 115.700 -0.008 0.000 2.371 33 S HA -0.025 4.448 4.470 0.005 0.000 0.224 33 S C 1.292 175.887 174.600 -0.007 0.000 1.029 33 S CA 0.577 58.773 58.200 -0.006 0.000 0.978 33 S CB -0.365 62.839 63.200 0.007 0.000 0.833 33 S HN 0.625 nan 8.310 nan 0.000 0.466 34 K N 1.016 121.413 120.400 -0.006 0.000 2.519 34 K HA 0.101 4.423 4.320 0.005 0.000 0.196 34 K C -0.384 176.212 176.600 -0.008 0.000 1.041 34 K CA 0.344 56.628 56.287 -0.005 0.000 0.954 34 K CB -0.176 32.321 32.500 -0.005 0.000 0.774 34 K HN 0.285 nan 8.250 nan 0.000 0.480 35 V N 0.807 120.713 119.914 -0.013 0.000 2.398 35 V HA 0.123 4.245 4.120 0.005 0.000 0.286 35 V C -0.160 175.925 176.094 -0.015 0.000 1.026 35 V CA -0.738 61.553 62.300 -0.016 0.000 0.868 35 V CB 1.625 33.434 31.823 -0.024 0.000 0.982 35 V HN -0.107 nan 8.190 nan 0.000 0.443 36 S N 4.391 120.085 115.700 -0.009 0.000 2.474 36 S HA 0.660 5.133 4.470 0.005 0.000 0.320 36 S C -0.620 173.980 174.600 -0.001 0.000 1.067 36 S CA -0.455 57.742 58.200 -0.005 0.000 1.127 36 S CB 0.383 63.581 63.200 -0.003 0.000 0.971 36 S HN 0.581 nan 8.310 nan 0.000 0.472 37 V N 3.600 123.514 119.914 -0.000 0.000 2.656 37 V HA 0.619 4.742 4.120 0.005 0.000 0.307 37 V C 0.509 176.607 176.094 0.007 0.000 1.051 37 V CA -1.230 61.077 62.300 0.011 0.000 0.893 37 V CB 1.349 33.186 31.823 0.024 0.000 0.999 37 V HN 0.858 nan 8.190 nan 0.000 0.426 38 S N 2.391 118.095 115.700 0.007 0.000 2.560 38 S HA 0.010 4.483 4.470 0.005 0.000 0.276 38 S C 1.485 176.086 174.600 0.002 0.000 1.350 38 S CA 0.433 58.634 58.200 0.001 0.000 1.024 38 S CB 0.925 64.123 63.200 -0.003 0.000 0.864 38 S HN 1.722 nan 8.310 nan 0.000 0.536 39 S N 0.472 116.173 115.700 0.001 0.000 2.515 39 S HA -0.063 4.410 4.470 0.005 0.000 0.231 39 S C 1.543 176.144 174.600 0.001 0.000 0.987 39 S CA 1.100 59.302 58.200 0.004 0.000 0.936 39 S CB -0.740 62.465 63.200 0.008 0.000 0.766 39 S HN 0.992 nan 8.310 nan 0.000 0.528 40 T N -0.558 113.991 114.554 -0.009 0.000 3.000 40 T HA 0.459 4.812 4.350 0.005 0.000 0.248 40 T C 1.842 176.514 174.700 -0.047 0.000 1.034 40 T CA 0.660 62.749 62.100 -0.017 0.000 1.060 40 T CB -0.399 68.461 68.868 -0.013 0.000 0.983 40 T HN 0.433 nan 8.240 nan 0.000 0.482 41 A N 1.120 123.907 122.820 -0.056 0.000 1.933 41 A HA 0.098 4.421 4.320 0.005 0.000 0.218 41 A C 2.428 179.950 177.584 -0.103 0.000 1.175 41 A CA 1.709 53.675 52.037 -0.118 0.000 0.628 41 A CB -1.054 17.903 19.000 -0.072 0.000 0.814 41 A HN 0.410 nan 8.150 nan 0.000 0.444 42 V N -0.070 119.847 119.914 0.005 0.000 2.287 42 V HA -0.285 3.838 4.120 0.005 0.000 0.248 42 V C 3.062 179.155 176.094 -0.002 0.000 1.053 42 V CA 2.076 64.401 62.300 0.042 0.000 1.027 42 V CB -1.230 30.600 31.823 0.012 0.000 0.646 42 V HN 0.613 nan 8.190 nan 0.000 0.447 43 A N -0.132 122.681 122.820 -0.011 0.000 1.972 43 A HA -0.245 4.077 4.320 0.005 0.000 0.219 43 A C 2.195 179.769 177.584 -0.016 0.000 1.169 43 A CA 2.197 54.238 52.037 0.006 0.000 0.635 43 A CB -0.457 18.560 19.000 0.028 0.000 0.810 43 A HN 0.479 nan 8.150 nan 0.000 0.446 44 K N -0.133 120.221 120.400 -0.076 0.000 2.001 44 K HA -0.165 4.158 4.320 0.005 0.000 0.208 44 K C 1.891 178.423 176.600 -0.113 0.000 1.048 44 K CA 1.927 58.142 56.287 -0.120 0.000 0.932 44 K CB -0.689 31.693 32.500 -0.198 0.000 0.715 44 K HN 0.579 nan 8.250 nan 0.000 0.437 45 H N 0.627 119.669 119.070 -0.047 0.000 2.319 45 H HA -0.135 4.424 4.556 0.005 0.000 0.297 45 H C 2.162 177.432 175.328 -0.097 0.000 1.097 45 H CA 1.984 57.986 56.048 -0.077 0.000 1.285 45 H CB -0.463 29.241 29.762 -0.096 0.000 1.368 45 H HN 0.145 nan 8.280 nan 0.000 0.495 46 L N 0.346 121.561 121.223 -0.013 0.000 2.042 46 L HA -0.202 4.141 4.340 0.005 0.000 0.210 46 L C 2.647 179.512 176.870 -0.008 0.000 1.076 46 L CA 1.415 56.168 54.840 -0.145 0.000 0.749 46 L CB -0.337 41.484 42.059 -0.397 0.000 0.893 46 L HN 0.095 nan 8.230 nan 0.000 0.432 47 K N 0.551 120.974 120.400 0.039 0.000 2.057 47 K HA -0.028 4.295 4.320 0.005 0.000 0.207 47 K C 0.909 177.547 176.600 0.065 0.000 1.049 47 K CA 0.946 57.276 56.287 0.071 0.000 0.931 47 K CB -0.425 32.108 32.500 0.056 0.000 0.714 47 K HN 0.065 nan 8.250 nan 0.000 0.440 51 R N 1.178 121.720 120.500 0.071 0.000 2.103 51 R HA -0.151 4.191 4.340 0.005 0.000 0.242 51 R C 1.767 178.104 176.300 0.061 0.000 1.142 51 R CA 1.855 57.992 56.100 0.061 0.000 0.960 51 R CB -0.062 30.276 30.300 0.063 0.000 0.858 51 R HN -0.008 nan 8.270 nan 0.000 0.439 52 E N -0.838 119.407 120.200 0.074 0.000 2.347 52 E HA -0.011 4.342 4.350 0.005 0.000 0.196 52 E C 0.636 177.270 176.600 0.057 0.000 1.008 52 E CA 0.868 57.311 56.400 0.072 0.000 0.852 52 E CB 0.256 30.011 29.700 0.092 0.000 0.783 52 E HN 0.464 nan 8.360 nan 0.000 0.505 53 G N -0.602 108.232 108.800 0.057 0.000 2.171 53 G HA2 -0.239 3.723 3.960 0.005 0.000 0.238 53 G HA3 -0.239 3.723 3.960 0.005 0.000 0.238 53 G C 0.790 175.726 174.900 0.059 0.000 1.039 53 G CA 0.397 45.529 45.100 0.055 0.000 0.759 53 G HN 0.228 nan 8.290 nan 0.000 0.501 54 V N -0.515 119.434 119.914 0.060 0.000 2.825 54 V HA 0.367 4.490 4.120 0.005 0.000 0.246 54 V C 1.454 177.594 176.094 0.075 0.000 1.068 54 V CA 1.335 63.669 62.300 0.058 0.000 1.088 54 V CB 0.104 31.947 31.823 0.034 0.000 0.733 54 V HN 0.411 nan 8.190 nan 0.000 0.468 55 L N 0.233 121.512 121.223 0.093 0.000 2.341 55 L HA 0.657 5.000 4.340 0.005 0.000 0.267 55 L C -0.757 176.208 176.870 0.158 0.000 1.009 55 L CA -0.530 54.395 54.840 0.142 0.000 0.819 55 L CB 2.005 44.166 42.059 0.171 0.000 1.323 55 L HN 0.101 nan 8.230 nan 0.000 0.425 56 Q N 1.573 121.493 119.800 0.200 0.000 2.321 56 Q HA 0.439 4.781 4.340 0.005 0.000 0.270 56 Q C -0.947 175.201 176.000 0.246 0.000 1.032 56 Q CA -0.550 55.366 55.803 0.188 0.000 0.784 56 Q CB 2.137 30.982 28.738 0.178 0.000 1.264 56 Q HN 0.636 nan 8.270 nan 0.000 0.448 57 S N 3.125 118.877 115.700 0.087 0.000 2.565 57 S HA 0.729 5.201 4.470 0.005 0.000 0.290 57 S C -0.806 173.771 174.600 -0.038 0.000 1.150 57 S CA -0.470 57.659 58.200 -0.119 0.000 1.058 57 S CB 0.720 63.684 63.200 -0.393 0.000 1.032 57 S HN 0.570 nan 8.310 nan 0.000 0.510 58 Y N -0.230 119.675 120.300 -0.659 0.000 2.536 58 Y HA 0.541 5.094 4.550 0.004 0.000 0.347 58 Y C 0.352 175.958 175.900 -0.490 0.000 1.000 58 Y CA -1.224 56.511 58.100 -0.608 0.000 1.051 58 Y CB 1.939 39.831 38.460 -0.945 0.000 1.259 58 Y HN 0.610 nan 8.280 nan 0.000 0.468 59 E N 2.056 122.205 120.200 -0.084 0.000 2.212 59 E HA 0.411 4.764 4.350 0.005 0.000 0.268 59 E C -1.362 175.295 176.600 0.095 0.000 0.902 59 E CA -1.105 55.290 56.400 -0.008 0.000 0.779 59 E CB 2.937 32.619 29.700 -0.030 0.000 1.172 59 E HN 0.450 nan 8.360 nan 0.000 0.409 60 K N 1.281 121.758 120.400 0.129 0.000 2.316 60 K HA 0.518 4.841 4.320 0.005 0.000 0.251 60 K C -0.069 176.574 176.600 0.072 0.000 0.934 60 K CA -0.239 56.126 56.287 0.130 0.000 0.802 60 K CB 1.800 34.399 32.500 0.165 0.000 1.171 60 K HN 0.658 nan 8.250 nan 0.000 0.426 61 E N 1.201 121.433 120.200 0.054 0.000 2.573 61 E HA 0.764 5.117 4.350 0.005 0.000 0.218 61 E C -0.434 176.183 176.600 0.028 0.000 0.777 61 E CA -0.031 56.390 56.400 0.035 0.000 0.970 61 E CB 0.566 30.282 29.700 0.026 0.000 1.666 61 E HN 0.693 nan 8.360 nan 0.000 0.384 69 K N 3.526 123.960 120.400 0.056 0.000 2.130 69 K HA 0.511 4.833 4.320 0.005 0.000 0.268 69 K C -0.368 176.289 176.600 0.095 0.000 0.983 69 K CA -0.968 55.365 56.287 0.077 0.000 0.893 69 K CB 2.186 34.738 32.500 0.086 0.000 1.066 69 K HN 0.457 nan 8.250 nan 0.000 0.450 70 K N 3.331 123.772 120.400 0.069 0.000 2.323 70 K HA 0.240 4.563 4.320 0.005 0.000 0.259 70 K C -1.263 175.333 176.600 -0.006 0.000 0.947 70 K CA -0.599 55.664 56.287 -0.040 0.000 0.819 70 K CB 0.818 33.251 32.500 -0.112 0.000 1.109 70 K HN 0.546 nan 8.250 nan 0.000 0.429 71 Y N 0.937 121.111 120.300 -0.209 0.000 2.659 71 Y HA 0.590 5.143 4.550 0.004 0.000 0.333 71 Y C -1.413 174.248 175.900 -0.399 0.000 1.064 71 Y CA -1.272 56.716 58.100 -0.185 0.000 1.141 71 Y CB 0.901 39.308 38.460 -0.088 0.000 1.316 71 Y HN 0.332 nan 8.280 nan 0.000 0.509 72 Y N 0.453 120.783 120.300 0.049 0.000 2.425 72 Y HA 0.567 5.120 4.550 0.005 0.000 0.344 72 Y C -0.527 175.353 175.900 -0.033 0.000 0.969 72 Y CA -1.200 56.890 58.100 -0.016 0.000 1.052 72 Y CB 2.434 40.914 38.460 0.034 0.000 1.215 72 Y HN 0.417 nan 8.280 nan 0.000 0.451 73 K N 3.240 123.692 120.400 0.085 0.000 2.316 73 K HA 0.561 4.884 4.320 0.005 0.000 0.251 73 K C -1.150 175.527 176.600 0.129 0.000 0.934 73 K CA -0.865 55.458 56.287 0.060 0.000 0.802 73 K CB 2.530 34.997 32.500 -0.054 0.000 1.171 73 K HN 0.575 nan 8.250 nan 0.000 0.426 74 I N 2.091 122.720 120.570 0.098 0.000 2.452 74 I HA -0.039 4.134 4.170 0.005 0.000 0.287 74 I C 0.785 176.955 176.117 0.089 0.000 1.079 74 I CA 0.330 61.684 61.300 0.090 0.000 1.387 74 I CB 1.146 39.188 38.000 0.070 0.000 1.404 74 I HN 0.665 nan 8.210 nan 0.000 0.522 75 S N 6.465 122.219 115.700 0.090 0.000 2.556 75 S HA 0.252 4.724 4.470 0.005 0.000 0.216 75 S C 0.364 175.002 174.600 0.064 0.000 0.970 75 S CA -0.266 57.983 58.200 0.082 0.000 0.912 75 S CB -0.451 62.798 63.200 0.082 0.000 0.790 75 S HN 0.614 nan 8.310 nan 0.000 0.504 76 I N -2.106 118.502 120.570 0.063 0.000 2.846 76 I HA 0.916 5.089 4.170 0.005 0.000 0.307 76 I C -0.924 175.218 176.117 0.041 0.000 1.053 76 I CA -1.601 59.731 61.300 0.054 0.000 1.050 76 I CB 2.090 40.135 38.000 0.076 0.000 1.239 76 I HN -0.107 nan 8.210 nan 0.000 0.439 77 A N 4.395 127.225 122.820 0.016 0.000 2.943 77 A HA 0.634 4.957 4.320 0.005 0.000 0.327 77 A C -0.625 176.924 177.584 -0.059 0.000 1.141 77 A CA -0.549 51.482 52.037 -0.011 0.000 0.773 77 A CB 0.306 19.298 19.000 -0.013 0.000 1.143 77 A HN 0.751 nan 8.150 nan 0.000 0.463 78 K N 0.374 120.728 120.400 -0.076 0.000 2.502 78 K HA 0.715 5.037 4.320 0.005 0.000 0.257 78 K C -0.920 175.496 176.600 -0.306 0.000 0.938 78 K CA -0.559 55.584 56.287 -0.240 0.000 0.819 78 K CB 2.516 34.830 32.500 -0.311 0.000 1.333 78 K HN 0.437 nan 8.250 nan 0.000 0.434 79 S N 0.912 116.323 115.700 -0.482 0.000 2.568 79 S HA 0.663 5.136 4.470 0.005 0.000 0.302 79 S C -1.512 172.856 174.600 -0.386 0.000 1.082 79 S CA -0.620 57.377 58.200 -0.339 0.000 1.009 79 S CB 0.686 63.563 63.200 -0.539 0.000 1.069 79 S HN 0.415 nan 8.310 nan 0.000 0.500 80 Y N -0.221 120.218 120.300 0.231 0.000 2.553 80 Y HA 0.707 5.260 4.550 0.004 0.000 0.347 80 Y C -0.479 175.592 175.900 0.285 0.000 1.019 80 Y CA -1.072 57.170 58.100 0.237 0.000 1.032 80 Y CB 1.506 40.045 38.460 0.133 0.000 1.284 80 Y HN 0.335 nan 8.280 nan 0.000 0.466 81 V N 3.321 123.450 119.914 0.358 0.000 2.760 81 V HA 0.640 4.762 4.120 0.005 0.000 0.309 81 V C -1.264 174.848 176.094 0.031 0.000 1.077 81 V CA -0.927 61.417 62.300 0.073 0.000 0.910 81 V CB 1.943 33.778 31.823 0.020 0.000 1.008 81 V HN 0.655 nan 8.190 nan 0.000 0.424 82 F N 1.506 121.315 119.950 -0.235 0.000 2.668 82 F HA 0.903 5.433 4.527 0.005 0.000 0.309 82 F C -0.702 174.881 175.800 -0.361 0.000 1.117 82 F CA -0.637 57.132 58.000 -0.385 0.000 0.951 82 F CB 2.074 41.117 39.000 0.071 0.000 1.323 82 F HN 0.303 nan 8.300 nan 0.000 0.451 83 T N 2.879 117.282 114.554 -0.251 0.000 2.916 83 T HA 0.658 5.011 4.350 0.005 0.000 0.298 83 T C -1.983 172.876 174.700 0.266 0.000 1.031 83 T CA -0.468 61.609 62.100 -0.040 0.000 0.993 83 T CB 1.811 70.707 68.868 0.047 0.000 1.045 83 T HN 0.827 nan 8.240 nan 0.000 0.454 84 L N 3.551 124.922 121.223 0.246 0.000 2.441 84 L HA 0.779 5.121 4.340 0.005 0.000 0.270 84 L C -0.252 176.710 176.870 0.154 0.000 0.973 84 L CA 0.077 55.072 54.840 0.258 0.000 0.842 84 L CB 1.639 43.811 42.059 0.188 0.000 1.239 84 L HN 0.906 nan 8.230 nan 0.000 0.406 85 T N 1.134 115.786 114.554 0.165 0.000 2.865 85 T HA 0.636 4.989 4.350 0.005 0.000 0.294 85 T C -2.086 172.678 174.700 0.107 0.000 1.119 85 T CA -1.379 60.789 62.100 0.114 0.000 1.007 85 T CB 1.368 70.307 68.868 0.118 0.000 1.225 85 T HN 0.383 nan 8.240 nan 0.000 0.515 86 P HA 0.050 nan 4.420 nan 0.000 0.220 86 P C 0.249 177.597 177.300 0.080 0.000 1.144 86 P CA 1.100 64.239 63.100 0.064 0.000 0.800 86 P CB 0.136 31.864 31.700 0.047 0.000 0.772 90 W N 6.656 127.654 121.300 -0.504 0.000 3.146 90 W HA 0.711 5.372 4.660 0.002 0.000 0.319 90 W C -2.581 173.788 176.519 -0.250 0.000 1.258 90 W CA -1.458 55.538 57.345 -0.582 0.000 1.189 90 W CB 0.872 30.178 29.460 -0.256 0.000 1.412 90 W HN 0.813 nan 8.180 nan 0.000 0.567 91 Y N -0.199 120.021 120.300 -0.132 0.000 2.625 91 Y HA 0.822 5.375 4.550 0.004 0.000 0.338 91 Y C -1.070 174.937 175.900 0.179 0.000 1.123 91 Y CA -1.530 56.499 58.100 -0.118 0.000 1.046 91 Y CB 1.687 40.214 38.460 0.111 0.000 1.299 91 Y HN 0.293 nan 8.280 nan 0.000 0.464 92 K N 1.223 121.851 120.400 0.380 0.000 2.619 92 K HA 0.453 4.776 4.320 0.005 0.000 0.251 92 K C -0.955 175.838 176.600 0.321 0.000 0.987 92 K CA -0.440 56.077 56.287 0.384 0.000 0.844 92 K CB 1.777 34.562 32.500 0.476 0.000 1.237 92 K HN 1.128 nan 8.250 nan 0.000 0.447 93 G N 3.645 112.600 108.800 0.258 0.000 2.372 93 G HA2 0.572 4.535 3.960 0.005 0.000 0.283 93 G HA3 0.572 4.535 3.960 0.005 0.000 0.283 93 G C -0.628 174.219 174.900 -0.088 0.000 1.177 93 G CA -0.472 44.632 45.100 0.006 0.000 0.842 93 G HN 0.407 nan 8.290 nan 0.000 0.503 94 L N 2.435 123.504 121.223 -0.257 0.000 2.325 94 L HA 0.315 4.658 4.340 0.005 0.000 0.281 94 L C -0.581 176.158 176.870 -0.218 0.000 1.004 94 L CA -1.036 53.708 54.840 -0.160 0.000 0.823 94 L CB 2.047 44.038 42.059 -0.115 0.000 1.236 94 L HN 0.379 nan 8.230 nan 0.000 0.415 95 D N 4.117 124.441 120.400 -0.126 0.000 2.390 95 D HA 0.360 5.003 4.640 0.005 0.000 0.249 95 D C -0.155 176.084 176.300 -0.101 0.000 1.144 95 D CA 0.128 54.064 54.000 -0.106 0.000 0.880 95 D CB 1.740 42.509 40.800 -0.052 0.000 1.182 95 D HN 0.258 nan 8.370 nan 0.000 0.451 96 L N 1.033 122.195 121.223 -0.103 0.000 2.387 96 L HA 0.695 5.037 4.340 0.005 0.000 0.266 96 L C 1.315 178.158 176.870 -0.046 0.000 1.059 96 L CA -0.395 54.393 54.840 -0.086 0.000 0.801 96 L CB 1.676 43.672 42.059 -0.105 0.000 1.223 96 L HN 0.588 nan 8.230 nan 0.000 0.456 97 G N 0.085 108.867 108.800 -0.030 0.000 2.563 97 G HA2 -0.048 3.915 3.960 0.005 0.000 0.068 97 G HA3 -0.048 3.915 3.960 0.005 0.000 0.068 97 G C -1.546 173.355 174.900 0.002 0.000 1.001 97 G CA -0.518 44.575 45.100 -0.012 0.000 1.188 97 G HN 0.423 nan 8.290 nan 0.000 0.512 98 D N 2.295 122.701 120.400 0.010 0.000 2.359 98 D HA 0.581 5.224 4.640 0.005 0.000 0.250 98 D C 0.786 177.106 176.300 0.034 0.000 1.264 98 D CA 0.671 54.684 54.000 0.021 0.000 0.911 98 D CB 0.673 41.484 40.800 0.019 0.000 1.056 98 D HN 0.644 nan 8.370 nan 0.000 0.499 99 A N 4.245 127.095 122.820 0.050 0.000 2.520 99 A HA 0.240 4.563 4.320 0.005 0.000 0.245 99 A C 0.209 177.839 177.584 0.076 0.000 1.072 99 A CA -0.233 51.850 52.037 0.077 0.000 0.761 99 A CB 0.075 19.151 19.000 0.126 0.000 1.004 99 A HN 0.605 nan 8.150 nan 0.000 0.499 100 E N 3.634 123.880 120.200 0.076 0.000 2.101 100 E HA 0.506 4.859 4.350 0.005 0.000 0.260 100 E C -1.126 175.515 176.600 0.069 0.000 0.897 100 E CA -0.575 55.862 56.400 0.062 0.000 0.744 100 E CB 0.774 30.501 29.700 0.044 0.000 1.140 100 E HN 0.558 nan 8.360 nan 0.000 0.419 101 L N 4.383 125.637 121.223 0.051 0.000 2.456 101 L HA 0.401 4.743 4.340 0.005 0.000 0.272 101 L C 0.544 177.406 176.870 -0.013 0.000 1.189 101 L CA 0.117 54.975 54.840 0.030 0.000 0.846 101 L CB 0.010 42.067 42.059 -0.003 0.000 1.111 101 L HN 0.725 nan 8.230 nan 0.000 0.475 102 R N 0.265 120.745 120.500 -0.033 0.000 3.197 102 R HA 0.281 4.624 4.340 0.005 0.000 0.261 102 R C -2.029 174.131 176.300 -0.234 0.000 1.015 102 R CA -1.027 54.980 56.100 -0.156 0.000 0.949 102 R CB 0.498 30.650 30.300 -0.246 0.000 1.256 102 R HN 0.287 nan 8.270 nan 0.000 0.514 103 D N 1.347 121.615 120.400 -0.219 0.000 2.345 103 D HA 0.370 5.013 4.640 0.005 0.000 0.247 103 D C -0.927 175.187 176.300 -0.310 0.000 1.108 103 D CA 0.583 54.503 54.000 -0.132 0.000 0.894 103 D CB 0.465 41.228 40.800 -0.063 0.000 1.203 103 D HN 0.234 nan 8.370 nan 0.000 0.430 104 F N 0.693 120.637 119.950 -0.010 0.000 2.495 104 F HA 0.290 4.820 4.527 0.004 0.000 0.327 104 F C 0.602 176.398 175.800 -0.007 0.000 1.103 104 F CA -0.833 57.164 58.000 -0.005 0.000 0.949 104 F CB 1.585 40.587 39.000 0.003 0.000 1.142 104 F HN 0.100 nan 8.300 nan 0.000 0.457 105 E N 4.126 124.414 120.200 0.147 0.000 2.155 105 E HA 0.346 4.699 4.350 0.005 0.000 0.264 105 E C -1.273 175.377 176.600 0.084 0.000 0.886 105 E CA -0.558 55.894 56.400 0.087 0.000 0.752 105 E CB 1.069 30.791 29.700 0.037 0.000 1.133 105 E HN 0.427 nan 8.360 nan 0.000 0.414 106 I N 3.754 124.363 120.570 0.064 0.000 2.282 106 I HA 0.136 4.309 4.170 0.005 0.000 0.290 106 I C 0.005 176.132 176.117 0.016 0.000 1.090 106 I CA -0.438 60.885 61.300 0.038 0.000 1.231 106 I CB 0.300 38.313 38.000 0.022 0.000 1.434 106 I HN 0.270 nan 8.210 nan 0.000 0.487 107 S N 7.113 122.820 115.700 0.012 0.000 2.416 107 S HA 0.341 4.814 4.470 0.005 0.000 0.302 107 S C 1.284 175.878 174.600 -0.010 0.000 1.120 107 S CA -0.351 57.850 58.200 0.001 0.000 1.067 107 S CB 0.689 63.889 63.200 0.001 0.000 1.057 107 S HN 0.489 nan 8.310 nan 0.000 0.518 108 L N 1.876 123.091 121.223 -0.013 0.000 2.642 108 L HA 0.142 4.484 4.340 0.005 0.000 0.233 108 L C 1.330 178.188 176.870 -0.021 0.000 1.077 108 L CA 0.006 54.832 54.840 -0.022 0.000 0.879 108 L CB 0.013 42.057 42.059 -0.025 0.000 1.151 108 L HN 0.579 nan 8.230 nan 0.000 0.495 109 S N -0.026 115.665 115.700 -0.014 0.000 2.652 109 S HA 0.415 4.888 4.470 0.005 0.000 0.270 109 S C 0.539 175.132 174.600 -0.011 0.000 1.243 109 S CA -0.246 57.946 58.200 -0.012 0.000 0.999 109 S CB 1.400 64.594 63.200 -0.008 0.000 0.973 109 S HN 0.140 nan 8.310 nan 0.000 0.544 110 G N 1.953 110.747 108.800 -0.009 0.000 2.508 110 G HA2 0.387 4.349 3.960 0.005 0.000 0.301 110 G HA3 0.387 4.349 3.960 0.005 0.000 0.301 110 G C 0.105 174.998 174.900 -0.012 0.000 0.965 110 G CA -0.726 44.367 45.100 -0.010 0.000 1.339 110 G HN 0.774 nan 8.290 nan 0.000 0.455 111 L N 1.743 122.954 121.223 -0.019 0.000 2.742 111 L HA -0.115 4.227 4.340 0.005 0.000 0.297 111 L C 0.618 177.479 176.870 -0.015 0.000 1.238 111 L CA 0.249 55.075 54.840 -0.023 0.000 0.895 111 L CB 0.226 42.261 42.059 -0.039 0.000 1.166 111 L HN 0.491 nan 8.230 nan 0.000 0.494 112 D N 1.370 121.765 120.400 -0.010 0.000 2.198 112 D HA 0.181 4.824 4.640 0.005 0.000 0.245 112 D C 0.907 177.207 176.300 0.000 0.000 1.079 112 D CA -0.340 53.659 54.000 -0.003 0.000 0.854 112 D CB 1.439 42.240 40.800 0.002 0.000 1.148 112 D HN 0.565 nan 8.370 nan 0.000 0.456 113 T N 0.446 115.001 114.554 0.001 0.000 3.107 113 T HA 0.153 4.505 4.350 0.005 0.000 0.249 113 T C 0.545 175.250 174.700 0.008 0.000 1.096 113 T CA 0.023 62.126 62.100 0.004 0.000 1.012 113 T CB 0.135 69.004 68.868 0.002 0.000 0.977 113 T HN 0.320 nan 8.240 nan 0.000 0.527 114 E N 2.345 122.550 120.200 0.009 0.000 4.170 114 E HA 0.271 4.623 4.350 0.005 0.000 0.215 114 E C -2.647 173.959 176.600 0.011 0.000 1.119 114 E CA -1.307 55.099 56.400 0.010 0.000 1.396 114 E CB 1.277 30.981 29.700 0.007 0.000 1.182 114 E HN 0.492 nan 8.360 nan 0.000 0.438 115 P HA 0.172 nan 4.420 nan 0.000 0.274 115 P C 0.588 177.897 177.300 0.015 0.000 1.231 115 P CA -0.109 63.001 63.100 0.016 0.000 0.790 115 P CB 2.013 33.727 31.700 0.023 0.000 0.951 116 S N -0.360 115.347 115.700 0.012 0.000 2.599 116 S HA 0.094 4.567 4.470 0.005 0.000 0.236 116 S C 0.699 175.305 174.600 0.009 0.000 1.077 116 S CA 0.574 58.780 58.200 0.010 0.000 0.906 116 S CB -0.177 63.028 63.200 0.007 0.000 0.804 116 S HN 0.779 nan 8.310 nan 0.000 0.497 117 T N 0.096 114.656 114.554 0.010 0.000 2.925 117 T HA 0.498 4.851 4.350 0.005 0.000 0.285 117 T C 0.975 175.680 174.700 0.009 0.000 1.021 117 T CA -0.605 61.499 62.100 0.008 0.000 1.042 117 T CB 1.330 70.202 68.868 0.006 0.000 1.037 117 T HN 0.042 nan 8.240 nan 0.000 0.481 118 L N 1.671 122.898 121.223 0.005 0.000 2.043 118 L HA -0.028 4.315 4.340 0.005 0.000 0.212 118 L C 2.577 179.450 176.870 0.005 0.000 1.075 118 L CA 2.123 56.965 54.840 0.003 0.000 0.752 118 L CB -0.952 41.104 42.059 -0.005 0.000 0.891 118 L HN 0.955 nan 8.230 nan 0.000 0.432 119 K N -0.246 120.156 120.400 0.004 0.000 2.020 119 K HA -0.181 4.142 4.320 0.005 0.000 0.212 119 K C 0.906 177.514 176.600 0.014 0.000 1.050 119 K CA 1.355 57.646 56.287 0.006 0.000 0.929 119 K CB -0.232 32.271 32.500 0.004 0.000 0.714 119 K HN 0.524 nan 8.250 nan 0.000 0.443 123 T N 1.192 115.777 114.554 0.051 0.000 2.665 123 T HA -0.181 4.172 4.350 0.005 0.000 0.268 123 T C 1.257 175.988 174.700 0.052 0.000 1.035 123 T CA 2.239 64.364 62.100 0.042 0.000 1.151 123 T CB -0.286 68.596 68.868 0.025 0.000 0.862 123 T HN 0.255 nan 8.240 nan 0.000 0.438 124 D N 0.174 120.609 120.400 0.057 0.000 2.149 124 D HA -0.047 4.596 4.640 0.005 0.000 0.198 124 D C 1.709 178.036 176.300 0.044 0.000 0.990 124 D CA 0.772 54.797 54.000 0.041 0.000 0.839 124 D CB -0.444 40.381 40.800 0.041 0.000 0.948 124 D HN 0.358 nan 8.370 nan 0.000 0.460 125 F N 0.588 120.522 119.950 -0.027 0.000 2.146 125 F HA -0.106 4.422 4.527 0.002 0.000 0.298 125 F C 2.118 177.888 175.800 -0.050 0.000 1.096 125 F CA 0.759 58.736 58.000 -0.039 0.000 1.275 125 F CB 0.035 39.010 39.000 -0.042 0.000 1.008 125 F HN -0.162 nan 8.300 nan 0.000 0.480 126 I N 0.389 121.069 120.570 0.184 0.000 2.394 126 I HA -0.264 3.909 4.170 0.005 0.000 0.251 126 I C 2.155 178.275 176.117 0.004 0.000 1.136 126 I CA 1.250 62.604 61.300 0.089 0.000 1.425 126 I CB -0.527 37.513 38.000 0.067 0.000 1.079 126 I HN 0.000 nan 8.210 nan 0.000 0.425 127 K N 0.573 120.967 120.400 -0.009 0.000 1.991 127 K HA -0.188 4.135 4.320 0.005 0.000 0.212 127 K C 2.289 178.841 176.600 -0.080 0.000 1.049 127 K CA 1.729 57.995 56.287 -0.035 0.000 0.932 127 K CB -0.525 31.959 32.500 -0.027 0.000 0.717 127 K HN 0.327 nan 8.250 nan 0.000 0.441 128 A N 2.049 124.782 122.820 -0.145 0.000 1.948 128 A HA -0.239 4.084 4.320 0.005 0.000 0.220 128 A C 1.805 179.251 177.584 -0.230 0.000 1.177 128 A CA 1.973 53.875 52.037 -0.225 0.000 0.636 128 A CB -0.621 18.151 19.000 -0.381 0.000 0.815 128 A HN 0.277 nan 8.150 nan 0.000 0.449 129 N N -0.376 118.193 118.700 -0.218 0.000 2.223 129 N HA -0.094 4.648 4.740 0.005 0.000 0.185 129 N C 1.725 177.180 175.510 -0.091 0.000 1.016 129 N CA 1.416 54.373 53.050 -0.156 0.000 0.863 129 N CB -0.258 38.188 38.487 -0.068 0.000 0.983 129 N HN 0.435 nan 8.380 nan 0.000 0.429 130 K N 0.609 120.972 120.400 -0.061 0.000 2.155 130 K HA 0.038 4.361 4.320 0.005 0.000 0.203 130 K C 1.730 178.318 176.600 -0.019 0.000 1.052 130 K CA 0.736 57.006 56.287 -0.028 0.000 0.948 130 K CB -0.170 32.322 32.500 -0.014 0.000 0.728 130 K HN 0.336 nan 8.250 nan 0.000 0.448 131 E N 0.491 120.669 120.200 -0.037 0.000 2.107 131 E HA -0.035 4.318 4.350 0.005 0.000 0.191 131 E C 2.043 178.628 176.600 -0.025 0.000 0.982 131 E CA 0.596 56.983 56.400 -0.021 0.000 0.809 131 E CB -0.489 29.191 29.700 -0.033 0.000 0.756 131 E HN 0.179 nan 8.360 nan 0.000 0.459 132 L N 1.978 123.167 121.223 -0.056 0.000 2.013 132 L HA -0.215 4.128 4.340 0.005 0.000 0.212 132 L C 1.885 178.747 176.870 -0.013 0.000 1.073 132 L CA 1.910 56.723 54.840 -0.046 0.000 0.753 132 L CB -0.475 41.523 42.059 -0.101 0.000 0.890 132 L HN 0.049 nan 8.230 nan 0.000 0.432 133 E N -0.823 119.369 120.200 -0.014 0.000 2.153 133 E HA -0.230 4.123 4.350 0.005 0.000 0.194 133 E C 2.078 178.700 176.600 0.036 0.000 0.988 133 E CA 1.298 57.707 56.400 0.015 0.000 0.811 133 E CB -0.064 29.645 29.700 0.014 0.000 0.746 133 E HN 0.528 nan 8.360 nan 0.000 0.466 134 K N 0.279 120.707 120.400 0.046 0.000 2.103 134 K HA -0.069 4.254 4.320 0.005 0.000 0.204 134 K C 2.196 178.734 176.600 -0.104 0.000 1.052 134 K CA 0.914 57.251 56.287 0.083 0.000 0.945 134 K CB -0.021 32.585 32.500 0.177 0.000 0.722 134 K HN 0.017 nan 8.250 nan 0.000 0.443 135 V N 2.294 122.166 119.914 -0.070 0.000 2.295 135 V HA -0.227 3.896 4.120 0.005 0.000 0.246 135 V C 2.310 178.358 176.094 -0.077 0.000 1.049 135 V CA 1.574 63.813 62.300 -0.102 0.000 1.024 135 V CB -0.458 31.335 31.823 -0.049 0.000 0.648 135 V HN 0.253 nan 8.190 nan 0.000 0.447 136 L N -0.133 121.096 121.223 0.009 0.000 2.083 136 L HA -0.198 4.145 4.340 0.005 0.000 0.209 136 L C 2.599 179.497 176.870 0.047 0.000 1.083 136 L CA 1.857 56.761 54.840 0.106 0.000 0.752 136 L CB -0.539 41.607 42.059 0.146 0.000 0.899 136 L HN 0.404 nan 8.230 nan 0.000 0.433 137 E N 0.571 120.736 120.200 -0.057 0.000 2.072 137 E HA -0.175 4.177 4.350 0.005 0.000 0.191 137 E C 2.155 178.560 176.600 -0.325 0.000 0.985 137 E CA 1.369 57.711 56.400 -0.096 0.000 0.801 137 E CB -0.046 29.678 29.700 0.039 0.000 0.750 137 E HN 0.348 nan 8.360 nan 0.000 0.452 138 A N 0.265 122.620 122.820 -0.775 0.000 1.877 138 A HA -0.145 4.178 4.320 0.005 0.000 0.216 138 A C 2.152 179.603 177.584 -0.221 0.000 1.186 138 A CA 1.426 52.943 52.037 -0.866 0.000 0.620 138 A CB -1.056 17.343 19.000 -1.001 0.000 0.822 138 A HN 0.472 nan 8.150 nan 0.000 0.443 139 F N 1.006 120.806 119.950 -0.250 0.000 2.063 139 F HA -0.245 4.286 4.527 0.007 0.000 0.298 139 F C 2.185 177.934 175.800 -0.085 0.000 1.109 139 F CA 2.270 60.195 58.000 -0.124 0.000 1.212 139 F CB -0.525 38.426 39.000 -0.082 0.000 0.973 139 F HN 0.284 nan 8.300 nan 0.000 0.480 140 K N -0.802 119.500 120.400 -0.163 0.000 2.103 140 K HA -0.172 4.151 4.320 0.005 0.000 0.207 140 K C 1.878 178.392 176.600 -0.143 0.000 1.048 140 K CA 2.026 58.181 56.287 -0.221 0.000 0.930 140 K CB -0.289 32.150 32.500 -0.101 0.000 0.716 140 K HN 0.345 nan 8.250 nan 0.000 0.444 141 T N 2.516 117.027 114.554 -0.073 0.000 2.770 141 T HA -0.101 4.252 4.350 0.005 0.000 0.263 141 T C 1.758 176.475 174.700 0.030 0.000 1.039 141 T CA 1.276 63.385 62.100 0.014 0.000 1.142 141 T CB -0.267 68.662 68.868 0.102 0.000 0.868 141 T HN 0.400 nan 8.240 nan 0.000 0.435 142 I N 0.740 121.311 120.570 0.002 0.000 2.361 142 I HA -0.074 4.098 4.170 0.005 0.000 0.251 142 I C 1.812 177.960 176.117 0.052 0.000 1.133 142 I CA 1.790 63.119 61.300 0.049 0.000 1.413 142 I CB -0.683 37.345 38.000 0.047 0.000 1.073 142 I HN 0.068 nan 8.210 nan 0.000 0.424 143 E N 1.704 121.849 120.200 -0.092 0.000 2.107 143 E HA -0.064 4.288 4.350 0.005 0.000 0.191 143 E C 2.403 178.960 176.600 -0.072 0.000 0.982 143 E CA 1.243 57.558 56.400 -0.142 0.000 0.809 143 E CB -0.153 29.317 29.700 -0.384 0.000 0.756 143 E HN 0.545 nan 8.360 nan 0.000 0.459 144 S N 0.770 116.441 115.700 -0.049 0.000 2.356 144 S HA -0.168 4.305 4.470 0.005 0.000 0.223 144 S C 1.859 176.479 174.600 0.033 0.000 1.032 144 S CA 1.089 59.282 58.200 -0.012 0.000 1.005 144 S CB -0.475 62.729 63.200 0.006 0.000 0.867 144 S HN 0.343 nan 8.310 nan 0.000 0.449 145 Y N 2.532 122.813 120.300 -0.031 0.000 2.114 145 Y HA -0.171 4.382 4.550 0.005 0.000 0.284 145 Y C 2.419 178.312 175.900 -0.011 0.000 1.143 145 Y CA 1.613 59.706 58.100 -0.011 0.000 1.135 145 Y CB -0.244 38.217 38.460 0.002 0.000 0.980 145 Y HN 0.052 nan 8.280 nan 0.000 0.499 146 R N -0.753 119.797 120.500 0.084 0.000 2.096 146 R HA -0.161 4.181 4.340 0.005 0.000 0.235 146 R C 2.715 178.972 176.300 -0.070 0.000 1.127 146 R CA 1.349 57.450 56.100 0.001 0.000 0.968 146 R CB -0.614 29.722 30.300 0.059 0.000 0.861 146 R HN 0.254 nan 8.270 nan 0.000 0.440 147 S N 0.087 115.755 115.700 -0.055 0.000 2.348 147 S HA -0.141 4.332 4.470 0.005 0.000 0.221 147 S C 1.978 176.537 174.600 -0.069 0.000 1.033 147 S CA 1.641 59.813 58.200 -0.047 0.000 1.010 147 S CB -0.140 63.038 63.200 -0.036 0.000 0.891 147 S HN 0.269 nan 8.310 nan 0.000 0.442 148 S N 1.064 116.702 115.700 -0.103 0.000 2.365 148 S HA -0.076 4.397 4.470 0.005 0.000 0.225 148 S C 0.897 175.405 174.600 -0.154 0.000 1.039 148 S CA 0.823 58.950 58.200 -0.121 0.000 1.033 148 S CB -0.512 62.602 63.200 -0.143 0.000 0.887 148 S HN 0.426 nan 8.310 nan 0.000 0.447 152 K N 1.059 121.441 120.400 -0.030 0.000 2.026 152 K HA 0.011 4.334 4.320 0.005 0.000 0.208 152 K C 1.994 178.594 176.600 0.000 0.000 1.048 152 K CA 1.963 58.237 56.287 -0.022 0.000 0.929 152 K CB -0.094 32.382 32.500 -0.040 0.000 0.713 152 K HN 0.188 nan 8.250 nan 0.000 0.439 153 I N 1.348 121.923 120.570 0.008 0.000 2.208 153 I HA -0.329 3.844 4.170 0.005 0.000 0.245 153 I C 2.065 178.225 176.117 0.072 0.000 1.097 153 I CA 1.455 62.783 61.300 0.046 0.000 1.363 153 I CB -0.160 37.867 38.000 0.045 0.000 1.051 153 I HN 0.125 nan 8.210 nan 0.000 0.413 154 K N 0.458 120.878 120.400 0.034 0.000 2.057 154 K HA -0.203 4.119 4.320 0.005 0.000 0.207 154 K C 2.029 178.650 176.600 0.035 0.000 1.049 154 K CA 1.498 57.797 56.287 0.020 0.000 0.931 154 K CB -0.129 32.357 32.500 -0.024 0.000 0.714 154 K HN 0.351 nan 8.250 nan 0.000 0.440 155 E N 0.416 120.627 120.200 0.018 0.000 2.028 155 E HA -0.150 4.203 4.350 0.005 0.000 0.191 155 E C 2.118 178.723 176.600 0.010 0.000 0.988 155 E CA 0.933 57.337 56.400 0.008 0.000 0.799 155 E CB -0.115 29.582 29.700 -0.004 0.000 0.755 155 E HN 0.330 nan 8.360 nan 0.000 0.447 156 A N 0.655 123.484 122.820 0.015 0.000 1.892 156 A HA -0.256 4.067 4.320 0.005 0.000 0.218 156 A C 2.027 179.598 177.584 -0.021 0.000 1.188 156 A CA 1.611 53.644 52.037 -0.005 0.000 0.631 156 A CB -0.953 18.051 19.000 0.007 0.000 0.822 156 A HN 0.385 nan 8.150 nan 0.000 0.447 157 Y N -0.520 119.740 120.300 -0.066 0.000 2.293 157 Y HA -0.098 4.455 4.550 0.005 0.000 0.291 157 Y C 2.165 178.008 175.900 -0.096 0.000 1.137 157 Y CA 1.564 59.612 58.100 -0.087 0.000 1.202 157 Y CB -0.121 38.299 38.460 -0.066 0.000 0.990 157 Y HN 0.369 nan 8.280 nan 0.000 0.537 158 L N 0.108 121.379 121.223 0.081 0.000 1.976 158 L HA -0.220 4.122 4.340 0.005 0.000 0.209 158 L C 2.252 179.099 176.870 -0.038 0.000 1.071 158 L CA 2.189 57.044 54.840 0.024 0.000 0.746 158 L CB -0.774 41.291 42.059 0.011 0.000 0.890 158 L HN -0.189 nan 8.230 nan 0.000 0.432 159 K N -0.856 119.510 120.400 -0.056 0.000 2.137 159 K HA -0.022 4.301 4.320 0.005 0.000 0.202 159 K C 2.063 178.591 176.600 -0.119 0.000 1.052 159 K CA 1.232 57.476 56.287 -0.072 0.000 0.961 159 K CB -0.273 32.195 32.500 -0.054 0.000 0.741 159 K HN 0.591 nan 8.250 nan 0.000 0.452 160 E N -0.202 119.895 120.200 -0.171 0.000 2.047 160 E HA -0.077 4.276 4.350 0.005 0.000 0.191 160 E C 1.879 178.261 176.600 -0.363 0.000 0.987 160 E CA 1.734 57.986 56.400 -0.248 0.000 0.799 160 E CB 0.056 29.587 29.700 -0.282 0.000 0.752 160 E HN 0.424 nan 8.360 nan 0.000 0.449 161 I N -3.294 116.992 120.570 -0.473 0.000 4.338 161 I HA 0.359 4.532 4.170 0.005 0.000 0.315 161 I C 1.351 177.307 176.117 -0.267 0.000 1.262 161 I CA 1.194 62.162 61.300 -0.554 0.000 1.298 161 I CB 1.261 38.610 38.000 -1.086 0.000 1.257 161 I HN 0.205 nan 8.210 nan 0.000 0.444 162 G N 1.199 109.907 108.800 -0.153 0.000 2.234 162 G HA2 -0.301 3.662 3.960 0.005 0.000 0.260 162 G HA3 -0.301 3.662 3.960 0.005 0.000 0.260 162 G C 0.379 175.309 174.900 0.051 0.000 0.987 162 G CA 0.558 45.643 45.100 -0.026 0.000 0.625 162 G HN 0.601 nan 8.290 nan 0.000 0.532 166 Q N 0.433 120.182 119.800 -0.085 0.000 2.084 166 Q HA 0.042 4.384 4.340 0.005 0.000 0.202 166 Q C 2.162 177.963 176.000 -0.330 0.000 0.978 166 Q CA 1.923 57.688 55.803 -0.064 0.000 0.844 166 Q CB -0.175 28.668 28.738 0.175 0.000 0.898 166 Q HN 0.493 nan 8.270 nan 0.000 0.426 167 L N 0.427 121.354 121.223 -0.493 0.000 2.093 167 L HA -0.086 4.256 4.340 0.005 0.000 0.208 167 L C 2.102 178.743 176.870 -0.381 0.000 1.085 167 L CA 1.966 56.403 54.840 -0.673 0.000 0.755 167 L CB -0.692 41.064 42.059 -0.505 0.000 0.904 167 L HN 0.105 nan 8.230 nan 0.000 0.435 168 A N -0.231 122.364 122.820 -0.374 0.000 1.902 168 A HA -0.177 4.146 4.320 0.005 0.000 0.217 168 A C 2.266 179.791 177.584 -0.099 0.000 1.181 168 A CA 2.071 53.887 52.037 -0.368 0.000 0.623 168 A CB -0.855 17.692 19.000 -0.755 0.000 0.818 168 A HN 0.513 nan 8.150 nan 0.000 0.443 169 I N -0.970 119.532 120.570 -0.113 0.000 2.179 169 I HA -0.240 3.933 4.170 0.005 0.000 0.242 169 I C 2.454 178.586 176.117 0.026 0.000 1.088 169 I CA 1.343 62.633 61.300 -0.017 0.000 1.357 169 I CB -0.286 37.694 38.000 -0.033 0.000 1.051 169 I HN 0.408 nan 8.210 nan 0.000 0.409 170 L N 0.392 121.577 121.223 -0.062 0.000 1.994 170 L HA -0.293 4.050 4.340 0.005 0.000 0.208 170 L C 2.713 179.578 176.870 -0.007 0.000 1.071 170 L CA 2.008 56.818 54.840 -0.050 0.000 0.745 170 L CB -0.989 40.979 42.059 -0.152 0.000 0.892 170 L HN 0.313 nan 8.230 nan 0.000 0.431 171 H N -1.713 117.297 119.070 -0.100 0.000 2.289 171 H HA -0.311 4.248 4.556 0.005 0.000 0.296 171 H C 2.178 177.505 175.328 -0.000 0.000 1.091 171 H CA 2.644 58.658 56.048 -0.058 0.000 1.274 171 H CB -0.420 29.297 29.762 -0.074 0.000 1.364 171 H HN 0.532 nan 8.280 nan 0.000 0.490 172 Y N 1.192 121.462 120.300 -0.050 0.000 2.097 172 Y HA -0.225 4.328 4.550 0.005 0.000 0.282 172 Y C 2.873 178.709 175.900 -0.106 0.000 1.152 172 Y CA 1.849 59.904 58.100 -0.076 0.000 1.136 172 Y CB -0.569 37.897 38.460 0.009 0.000 0.975 172 Y HN 0.137 nan 8.280 nan 0.000 0.498 173 L N -0.644 120.603 121.223 0.040 0.000 2.131 173 L HA -0.239 4.104 4.340 0.005 0.000 0.210 173 L C 2.324 179.135 176.870 -0.098 0.000 1.092 173 L CA 1.009 55.843 54.840 -0.010 0.000 0.759 173 L CB -0.555 41.535 42.059 0.051 0.000 0.903 173 L HN 0.314 nan 8.230 nan 0.000 0.435 174 L N -0.711 120.441 121.223 -0.120 0.000 2.093 174 L HA -0.188 4.155 4.340 0.005 0.000 0.208 174 L C 2.339 179.113 176.870 -0.160 0.000 1.085 174 L CA 1.043 55.815 54.840 -0.113 0.000 0.755 174 L CB -0.284 41.718 42.059 -0.095 0.000 0.904 174 L HN 0.272 nan 8.230 nan 0.000 0.435 175 L N -1.081 119.981 121.223 -0.269 0.000 2.209 175 L HA 0.010 4.352 4.340 0.005 0.000 0.207 175 L C 0.258 176.970 176.870 -0.263 0.000 1.094 175 L CA 0.509 55.186 54.840 -0.271 0.000 0.790 175 L CB -0.185 41.655 42.059 -0.365 0.000 0.932 175 L HN 0.290 nan 8.230 nan 0.000 0.447 176 N N -1.058 117.426 118.700 -0.360 0.000 2.362 176 N HA 0.330 5.073 4.740 0.005 0.000 0.299 176 N C 0.821 176.220 175.510 -0.185 0.000 1.170 176 N CA 0.021 52.882 53.050 -0.314 0.000 0.825 176 N CB 1.623 39.777 38.487 -0.555 0.000 1.299 176 N HN -0.109 nan 8.380 nan 0.000 0.502 177 G N 0.166 108.905 108.800 -0.102 0.000 2.404 177 G HA2 -0.134 3.829 3.960 0.005 0.000 0.215 177 G HA3 -0.134 3.829 3.960 0.005 0.000 0.215 177 G C 0.241 175.131 174.900 -0.016 0.000 1.174 177 G CA 0.938 46.009 45.100 -0.048 0.000 0.780 177 G HN 0.640 nan 8.290 nan 0.000 0.537 178 R N -2.206 118.302 120.500 0.013 0.000 2.781 178 R HA 0.784 5.126 4.340 0.005 0.000 0.268 178 R C -1.743 174.657 176.300 0.167 0.000 1.047 178 R CA -0.501 55.641 56.100 0.069 0.000 0.925 178 R CB 1.176 31.504 30.300 0.046 0.000 1.246 178 R HN 0.382 nan 8.270 nan 0.000 0.456 179 A N 0.377 123.292 122.820 0.157 0.000 2.589 179 A HA 0.525 4.848 4.320 0.005 0.000 0.296 179 A C -0.617 177.002 177.584 0.058 0.000 1.062 179 A CA -0.500 51.631 52.037 0.157 0.000 0.686 179 A CB 1.665 20.760 19.000 0.158 0.000 1.282 179 A HN 0.867 nan 8.150 nan 0.000 0.404 180 T N -0.613 113.958 114.554 0.028 0.000 2.882 180 T HA 0.427 4.780 4.350 0.005 0.000 0.287 180 T C 1.296 175.987 174.700 -0.015 0.000 1.014 180 T CA 0.130 62.235 62.100 0.008 0.000 1.049 180 T CB 0.828 69.699 68.868 0.006 0.000 1.001 180 T HN 0.888 nan 8.240 nan 0.000 0.525 181 V N 1.242 121.150 119.914 -0.009 0.000 2.282 181 V HA -0.171 3.952 4.120 0.005 0.000 0.249 181 V C 2.853 178.933 176.094 -0.024 0.000 1.057 181 V CA 2.405 64.697 62.300 -0.015 0.000 1.032 181 V CB -1.016 30.804 31.823 -0.004 0.000 0.645 181 V HN 1.074 nan 8.190 nan 0.000 0.447 182 E N -0.059 120.131 120.200 -0.018 0.000 2.058 182 E HA -0.290 4.063 4.350 0.005 0.000 0.194 182 E C 2.231 178.810 176.600 -0.036 0.000 0.997 182 E CA 1.860 58.249 56.400 -0.019 0.000 0.801 182 E CB -0.094 29.601 29.700 -0.010 0.000 0.746 182 E HN 0.715 nan 8.360 nan 0.000 0.450 183 E N 0.285 120.457 120.200 -0.048 0.000 2.058 183 E HA -0.209 4.144 4.350 0.005 0.000 0.194 183 E C 2.292 178.794 176.600 -0.163 0.000 0.997 183 E CA 1.294 57.641 56.400 -0.087 0.000 0.801 183 E CB -0.082 29.574 29.700 -0.074 0.000 0.746 183 E HN 0.301 nan 8.360 nan 0.000 0.450 184 L N 0.383 121.502 121.223 -0.174 0.000 2.017 184 L HA -0.205 4.137 4.340 0.005 0.000 0.208 184 L C 2.693 179.510 176.870 -0.089 0.000 1.073 184 L CA 1.127 55.853 54.840 -0.190 0.000 0.745 184 L CB -0.544 41.432 42.059 -0.138 0.000 0.894 184 L HN 0.161 nan 8.230 nan 0.000 0.432 185 S N -0.056 115.614 115.700 -0.050 0.000 2.365 185 S HA -0.294 4.178 4.470 0.005 0.000 0.225 185 S C 1.783 176.382 174.600 -0.003 0.000 1.039 185 S CA 2.099 60.291 58.200 -0.014 0.000 1.033 185 S CB -0.307 62.888 63.200 -0.007 0.000 0.887 185 S HN 0.505 nan 8.310 nan 0.000 0.447 186 D N 0.797 121.185 120.400 -0.020 0.000 2.097 186 D HA -0.152 4.490 4.640 0.005 0.000 0.195 186 D C 2.270 178.575 176.300 0.009 0.000 0.989 186 D CA 1.612 55.606 54.000 -0.009 0.000 0.827 186 D CB -0.436 40.351 40.800 -0.022 0.000 0.966 186 D HN 0.549 nan 8.370 nan 0.000 0.456 187 R N -0.357 120.130 120.500 -0.021 0.000 2.096 187 R HA -0.036 4.307 4.340 0.005 0.000 0.235 187 R C 2.140 178.539 176.300 0.165 0.000 1.127 187 R CA 1.163 57.267 56.100 0.006 0.000 0.968 187 R CB -0.218 29.988 30.300 -0.157 0.000 0.861 187 R HN 0.269 nan 8.270 nan 0.000 0.440 188 L N 0.227 121.536 121.223 0.143 0.000 2.529 188 L HA 0.180 4.522 4.340 0.005 0.000 0.223 188 L C -0.160 176.799 176.870 0.150 0.000 1.113 188 L CA 0.230 55.192 54.840 0.203 0.000 0.861 188 L CB -0.231 41.885 42.059 0.095 0.000 1.012 188 L HN 0.284 nan 8.230 nan 0.000 0.461 189 N N 0.145 118.905 118.700 0.101 0.000 2.758 189 N HA -0.170 4.573 4.740 0.005 0.000 0.248 189 N C -0.850 174.713 175.510 0.089 0.000 1.076 189 N CA 0.373 53.471 53.050 0.082 0.000 0.696 189 N CB -1.492 37.048 38.487 0.089 0.000 0.979 189 N HN 0.236 nan 8.380 nan 0.000 0.550 190 L N -0.658 120.607 121.223 0.071 0.000 2.301 190 L HA 0.489 4.832 4.340 0.005 0.000 0.264 190 L C 0.634 177.529 176.870 0.041 0.000 1.016 190 L CA -1.135 53.744 54.840 0.066 0.000 0.821 190 L CB 1.457 43.558 42.059 0.069 0.000 1.346 190 L HN -0.014 nan 8.230 nan 0.000 0.429 191 K N 0.525 120.947 120.400 0.038 0.000 2.258 191 K HA 0.084 4.406 4.320 0.005 0.000 0.264 191 K C 0.670 177.282 176.600 0.020 0.000 1.007 191 K CA -0.306 55.996 56.287 0.025 0.000 0.941 191 K CB 0.863 33.378 32.500 0.024 0.000 0.966 191 K HN 0.528 nan 8.250 nan 0.000 0.480 192 E N 0.892 121.100 120.200 0.013 0.000 2.153 192 E HA -0.238 4.115 4.350 0.005 0.000 0.194 192 E C 2.138 178.745 176.600 0.012 0.000 0.988 192 E CA 0.907 57.312 56.400 0.009 0.000 0.811 192 E CB 0.018 29.722 29.700 0.006 0.000 0.746 192 E HN 0.345 nan 8.360 nan 0.000 0.466 193 R N 1.278 121.786 120.500 0.014 0.000 2.083 193 R HA -0.180 4.162 4.340 0.005 0.000 0.237 193 R C 1.885 178.197 176.300 0.020 0.000 1.137 193 R CA 1.982 58.091 56.100 0.016 0.000 0.951 193 R CB -0.654 29.655 30.300 0.016 0.000 0.851 193 R HN 0.370 nan 8.270 nan 0.000 0.434 194 E N -0.393 119.822 120.200 0.026 0.000 2.110 194 E HA -0.105 4.248 4.350 0.005 0.000 0.193 194 E C 2.114 178.733 176.600 0.031 0.000 0.988 194 E CA 1.582 58.002 56.400 0.034 0.000 0.804 194 E CB -0.166 29.561 29.700 0.045 0.000 0.745 194 E HN 0.304 nan 8.360 nan 0.000 0.458 195 V N 1.014 120.941 119.914 0.022 0.000 2.358 195 V HA -0.232 3.890 4.120 0.005 0.000 0.246 195 V C 2.210 178.312 176.094 0.014 0.000 1.047 195 V CA 1.649 63.957 62.300 0.013 0.000 1.035 195 V CB -0.396 31.428 31.823 0.002 0.000 0.658 195 V HN 0.193 nan 8.190 nan 0.000 0.452 196 R N -0.327 120.182 120.500 0.014 0.000 2.120 196 R HA -0.198 4.145 4.340 0.005 0.000 0.234 196 R C 2.333 178.644 176.300 0.018 0.000 1.123 196 R CA 1.626 57.734 56.100 0.014 0.000 0.975 196 R CB -0.215 30.091 30.300 0.011 0.000 0.866 196 R HN 0.605 nan 8.270 nan 0.000 0.446 197 E N 0.644 120.858 120.200 0.022 0.000 2.077 197 E HA -0.158 4.195 4.350 0.005 0.000 0.193 197 E C 1.691 178.313 176.600 0.036 0.000 0.989 197 E CA 1.093 57.509 56.400 0.027 0.000 0.800 197 E CB 0.283 30.002 29.700 0.031 0.000 0.746 197 E HN 0.045 nan 8.360 nan 0.000 0.452 198 K N 0.216 120.640 120.400 0.040 0.000 2.148 198 K HA -0.106 4.217 4.320 0.005 0.000 0.204 198 K C 2.137 178.770 176.600 0.055 0.000 1.050 198 K CA 0.808 57.126 56.287 0.051 0.000 0.942 198 K CB -0.203 32.321 32.500 0.039 0.000 0.724 198 K HN 0.288 nan 8.250 nan 0.000 0.446 199 I N 1.468 122.061 120.570 0.037 0.000 2.202 199 I HA -0.277 3.896 4.170 0.005 0.000 0.242 199 I C 2.522 178.659 176.117 0.034 0.000 1.091 199 I CA 1.483 62.805 61.300 0.036 0.000 1.368 199 I CB -0.340 37.675 38.000 0.024 0.000 1.058 199 I HN 0.143 nan 8.210 nan 0.000 0.410 200 S N -0.331 115.383 115.700 0.022 0.000 2.406 200 S HA -0.057 4.416 4.470 0.005 0.000 0.228 200 S C 0.980 175.577 174.600 -0.004 0.000 1.020 200 S CA 0.211 58.413 58.200 0.004 0.000 0.965 200 S CB -0.433 62.767 63.200 -0.000 0.000 0.798 200 S HN 0.388 nan 8.310 nan 0.000 0.488 204 R N -0.710 119.610 120.500 -0.300 0.000 2.148 204 R HA 0.088 4.431 4.340 0.005 0.000 0.223 204 R C 0.894 176.871 176.300 -0.537 0.000 1.088 204 R CA 1.855 57.644 56.100 -0.518 0.000 0.985 204 R CB -0.194 29.602 30.300 -0.841 0.000 0.880 204 R HN 0.557 nan 8.270 nan 0.000 0.451 205 F N -1.006 118.957 119.950 0.022 0.000 2.717 205 F HA 0.230 4.760 4.527 0.004 0.000 0.297 205 F C 0.064 175.893 175.800 0.049 0.000 1.113 205 F CA -0.497 57.509 58.000 0.011 0.000 1.319 205 F CB 1.029 40.004 39.000 -0.041 0.000 1.097 205 F HN -0.300 nan 8.300 nan 0.000 0.595 206 V N 1.114 121.144 119.914 0.194 0.000 2.569 206 V HA 0.319 4.442 4.120 0.005 0.000 0.301 206 V C -2.634 173.509 176.094 0.083 0.000 1.044 206 V CA -2.138 60.256 62.300 0.156 0.000 0.874 206 V CB 1.786 33.728 31.823 0.199 0.000 1.002 206 V HN -0.201 nan 8.190 nan 0.000 0.424 207 P HA 0.183 nan 4.420 nan 0.000 0.268 207 P C -0.765 176.557 177.300 0.037 0.000 1.282 207 P CA 0.301 63.423 63.100 0.036 0.000 0.880 207 P CB 0.733 32.452 31.700 0.032 0.000 0.971 208 V N 5.173 125.105 119.914 0.031 0.000 2.447 208 V HA 0.350 4.473 4.120 0.005 0.000 0.292 208 V C -0.351 175.755 176.094 0.021 0.000 1.021 208 V CA -0.816 61.503 62.300 0.031 0.000 0.850 208 V CB 1.244 33.093 31.823 0.042 0.000 1.005 208 V HN 0.417 nan 8.190 nan 0.000 0.426 209 K N 5.577 125.988 120.400 0.019 0.000 2.123 209 K HA 0.664 4.987 4.320 0.005 0.000 0.259 209 K C -0.942 175.668 176.600 0.015 0.000 0.960 209 K CA -0.757 55.538 56.287 0.014 0.000 0.872 209 K CB 2.478 34.984 32.500 0.011 0.000 1.079 209 K HN 0.556 nan 8.250 nan 0.000 0.440 210 I N 4.782 125.359 120.570 0.012 0.000 2.359 210 I HA 0.276 4.448 4.170 0.005 0.000 0.284 210 I C -0.618 175.505 176.117 0.010 0.000 1.018 210 I CA -1.059 60.249 61.300 0.012 0.000 1.173 210 I CB 0.692 38.698 38.000 0.011 0.000 1.326 210 I HN 0.723 nan 8.210 nan 0.000 0.462 211 I N 4.916 125.493 120.570 0.011 0.000 2.498 211 I HA 0.554 4.727 4.170 0.005 0.000 0.301 211 I C -0.144 175.978 176.117 0.009 0.000 0.984 211 I CA -0.667 60.638 61.300 0.009 0.000 1.204 211 I CB 1.447 39.453 38.000 0.010 0.000 1.362 211 I HN 0.679 nan 8.210 nan 0.000 0.471 212 N N 3.532 122.236 118.700 0.007 0.000 2.725 212 N HA -0.257 4.486 4.740 0.005 0.000 0.249 212 N C -0.044 175.470 175.510 0.006 0.000 1.103 212 N CA 1.291 54.345 53.050 0.006 0.000 0.707 212 N CB -1.358 37.133 38.487 0.007 0.000 1.043 212 N HN 0.993 nan 8.380 nan 0.000 0.553 213 D N -1.925 118.479 120.400 0.006 0.000 2.758 213 D HA -0.213 4.430 4.640 0.005 0.000 0.191 213 D C 1.069 177.373 176.300 0.006 0.000 1.036 213 D CA 2.102 56.105 54.000 0.006 0.000 1.030 213 D CB -1.229 39.574 40.800 0.005 0.000 1.109 213 D HN 0.791 nan 8.370 nan 0.000 0.430 214 N N -1.043 117.661 118.700 0.007 0.000 2.218 214 N HA -0.014 4.729 4.740 0.005 0.000 0.224 214 N C -0.279 175.238 175.510 0.011 0.000 1.248 214 N CA 0.326 53.380 53.050 0.008 0.000 0.875 214 N CB 0.416 38.907 38.487 0.006 0.000 1.165 214 N HN 0.037 nan 8.380 nan 0.000 0.485 215 T N 2.067 116.629 114.554 0.014 0.000 2.733 215 T HA 0.465 4.818 4.350 0.005 0.000 0.294 215 T C -0.230 174.483 174.700 0.023 0.000 0.956 215 T CA -0.404 61.708 62.100 0.020 0.000 0.987 215 T CB 1.998 70.878 68.868 0.020 0.000 0.920 215 T HN -0.057 nan 8.240 nan 0.000 0.470 216 V N 4.679 124.611 119.914 0.030 0.000 2.407 216 V HA 0.560 4.683 4.120 0.005 0.000 0.278 216 V C 0.105 176.224 176.094 0.041 0.000 1.037 216 V CA -0.590 61.730 62.300 0.033 0.000 0.900 216 V CB 1.093 32.937 31.823 0.035 0.000 0.983 216 V HN 0.680 nan 8.190 nan 0.000 0.459 217 V N 5.006 124.940 119.914 0.033 0.000 3.007 217 V HA 0.479 4.602 4.120 0.005 0.000 0.311 217 V C -0.279 175.832 176.094 0.028 0.000 1.120 217 V CA -0.896 61.422 62.300 0.030 0.000 0.980 217 V CB 2.312 34.147 31.823 0.021 0.000 1.033 217 V HN 0.666 nan 8.190 nan 0.000 0.429 218 L N 2.045 123.283 121.223 0.025 0.000 2.367 218 L HA 0.304 4.647 4.340 0.005 0.000 0.275 218 L C 0.252 177.135 176.870 0.022 0.000 1.129 218 L CA -0.142 54.714 54.840 0.026 0.000 0.839 218 L CB 0.373 42.446 42.059 0.024 0.000 1.133 218 L HN 0.635 nan 8.230 nan 0.000 0.453 219 D N 3.197 123.611 120.400 0.023 0.000 2.398 219 D HA -0.010 4.633 4.640 0.005 0.000 0.250 219 D C 1.029 177.341 176.300 0.019 0.000 1.287 219 D CA 0.302 54.313 54.000 0.018 0.000 0.992 219 D CB 0.551 41.361 40.800 0.017 0.000 1.071 219 D HN 0.502 nan 8.370 nan 0.000 0.514 220 E N 1.512 121.722 120.200 0.016 0.000 2.106 220 E HA -0.146 4.206 4.350 0.005 0.000 0.192 220 E C 0.914 177.523 176.600 0.015 0.000 0.984 220 E CA 0.765 57.174 56.400 0.016 0.000 0.806 220 E CB 0.343 30.051 29.700 0.012 0.000 0.750 220 E HN 0.478 nan 8.360 nan 0.000 0.458 221 D N 0.275 120.682 120.400 0.012 0.000 2.144 221 D HA -0.166 4.477 4.640 0.005 0.000 0.199 221 D C 1.939 178.247 176.300 0.012 0.000 0.984 221 D CA 0.968 54.974 54.000 0.011 0.000 0.834 221 D CB -0.106 40.699 40.800 0.009 0.000 0.955 221 D HN 0.054 nan 8.370 nan 0.000 0.465 222 Q N 0.349 120.157 119.800 0.014 0.000 2.137 222 Q HA 0.073 4.415 4.340 0.005 0.000 0.198 222 Q C 1.994 178.005 176.000 0.019 0.000 0.960 222 Q CA 0.725 56.537 55.803 0.015 0.000 0.847 222 Q CB -0.214 28.532 28.738 0.014 0.000 0.915 222 Q HN 0.284 nan 8.270 nan 0.000 0.448 223 I N -0.424 120.159 120.570 0.023 0.000 2.546 223 I HA -0.169 4.003 4.170 0.005 0.000 0.255 223 I C 1.449 177.582 176.117 0.027 0.000 1.163 223 I CA 0.777 62.094 61.300 0.029 0.000 1.457 223 I CB 0.109 38.129 38.000 0.033 0.000 1.092 223 I HN 0.175 nan 8.210 nan 0.000 0.434 224 L N -0.608 120.628 121.223 0.022 0.000 2.556 224 L HA 0.219 4.562 4.340 0.005 0.000 0.226 224 L C 0.757 177.637 176.870 0.017 0.000 1.089 224 L CA 0.183 55.035 54.840 0.020 0.000 0.864 224 L CB 0.106 42.175 42.059 0.018 0.000 1.067 224 L HN 0.083 nan 8.230 nan 0.000 0.477 225 R N 0.000 120.509 120.500 0.015 0.000 2.786 225 R HA 0.000 4.343 4.340 0.005 0.000 0.208 225 R CA 0.000 56.107 56.100 0.012 0.000 0.921 225 R CB 0.000 30.306 30.300 0.010 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535