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 2wlh_1_A DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGXXXX XWLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTLT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQHHHH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.378 177.300 0.130 0.000 1.155 12 P CA 0.000 63.147 63.100 0.079 0.000 0.800 12 P CB 0.000 31.761 31.700 0.101 0.000 0.726 13 R N 0.556 121.109 120.500 0.087 0.000 2.438 13 R HA 0.333 4.672 4.340 -0.002 0.000 0.287 13 R C 0.879 177.223 176.300 0.073 0.000 1.077 13 R CA -0.741 55.427 56.100 0.113 0.000 1.034 13 R CB 1.186 31.512 30.300 0.043 0.000 0.993 13 R HN -0.189 nan 8.270 nan 0.000 0.459 14 I N 2.352 122.973 120.570 0.084 0.000 2.226 14 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 14 I C 1.141 177.248 176.117 -0.017 0.000 1.100 14 I CA 0.994 62.291 61.300 -0.004 0.000 1.374 14 I CB -1.146 36.824 38.000 -0.051 0.000 1.057 14 I HN 0.573 nan 8.210 nan 0.000 0.413 15 L N 1.316 122.525 121.223 -0.025 0.000 2.346 15 L HA 0.372 4.711 4.340 -0.002 0.000 0.276 15 L C -0.014 176.812 176.870 -0.074 0.000 1.006 15 L CA -0.571 54.234 54.840 -0.059 0.000 0.817 15 L CB 1.464 43.468 42.059 -0.091 0.000 1.272 15 L HN 0.061 nan 8.230 nan 0.000 0.421 16 N N 0.394 119.042 118.700 -0.087 0.000 2.408 16 N HA 0.194 4.933 4.740 -0.002 0.000 0.260 16 N C 0.826 176.219 175.510 -0.196 0.000 1.242 16 N CA -0.355 52.632 53.050 -0.105 0.000 0.959 16 N CB 1.194 39.636 38.487 -0.076 0.000 1.201 16 N HN 0.496 nan 8.380 nan 0.000 0.511 17 S N 0.189 115.761 115.700 -0.214 0.000 2.368 17 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 17 S C 1.168 175.504 174.600 -0.441 0.000 1.030 17 S CA 1.291 59.255 58.200 -0.394 0.000 0.999 17 S CB -0.302 62.771 63.200 -0.210 0.000 0.844 17 S HN 0.764 nan 8.310 nan 0.000 0.459 18 D N 0.862 121.141 120.400 -0.202 0.000 2.392 18 D HA 0.019 4.658 4.640 -0.002 0.000 0.228 18 D C 1.347 177.556 176.300 -0.151 0.000 1.003 18 D CA 0.950 54.874 54.000 -0.126 0.000 0.917 18 D CB -0.494 40.275 40.800 -0.052 0.000 0.890 18 D HN 0.515 nan 8.370 nan 0.000 0.532 19 G N 0.596 109.271 108.800 -0.208 0.000 2.195 19 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.246 19 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.246 19 G C 0.346 175.198 174.900 -0.081 0.000 0.984 19 G CA 0.400 45.400 45.100 -0.166 0.000 0.633 19 G HN 0.777 nan 8.290 nan 0.000 0.525 20 S N 0.726 116.389 115.700 -0.062 0.000 2.528 20 S HA 0.609 5.078 4.470 -0.002 0.000 0.277 20 S C 0.731 175.313 174.600 -0.030 0.000 1.297 20 S CA 0.576 58.758 58.200 -0.029 0.000 1.052 20 S CB 1.606 64.794 63.200 -0.020 0.000 0.917 20 S HN 1.934 nan 8.310 nan 0.000 0.492 21 S N 2.094 117.787 115.700 -0.011 0.000 2.573 21 S HA 0.119 4.588 4.470 -0.002 0.000 0.277 21 S C 0.085 174.679 174.600 -0.009 0.000 1.346 21 S CA -0.535 57.661 58.200 -0.007 0.000 1.034 21 S CB 0.087 63.298 63.200 0.019 0.000 0.879 21 S HN 0.818 nan 8.310 nan 0.000 0.528 22 N N 2.143 120.836 118.700 -0.012 0.000 2.914 22 N HA 0.327 5.066 4.740 -0.002 0.000 0.304 22 N C -1.289 174.216 175.510 -0.007 0.000 1.727 22 N CA -0.473 52.571 53.050 -0.010 0.000 0.986 22 N CB -0.414 38.066 38.487 -0.011 0.000 1.297 22 N HN 0.571 nan 8.380 nan 0.000 0.490 23 I N 0.225 120.792 120.570 -0.004 0.000 2.740 23 I HA 0.354 4.523 4.170 -0.002 0.000 0.303 23 I C 0.281 176.396 176.117 -0.003 0.000 1.044 23 I CA -0.646 60.651 61.300 -0.004 0.000 1.064 23 I CB 1.605 39.603 38.000 -0.002 0.000 1.249 23 I HN 0.011 nan 8.210 nan 0.000 0.433 24 T N 5.036 119.588 114.554 -0.004 0.000 2.749 24 T HA 0.344 4.693 4.350 -0.002 0.000 0.295 24 T C 0.461 175.158 174.700 -0.004 0.000 0.936 24 T CA -0.559 61.539 62.100 -0.003 0.000 1.060 24 T CB 0.489 69.355 68.868 -0.003 0.000 0.904 24 T HN 0.294 nan 8.240 nan 0.000 0.500 25 R N 2.755 123.253 120.500 -0.004 0.000 2.357 25 R HA 0.410 4.749 4.340 -0.002 0.000 0.296 25 R C -0.529 175.768 176.300 -0.006 0.000 1.052 25 R CA -0.456 55.641 56.100 -0.005 0.000 0.988 25 R CB 0.728 31.024 30.300 -0.007 0.000 1.025 25 R HN 0.552 nan 8.270 nan 0.000 0.469 26 L N 2.714 123.933 121.223 -0.007 0.000 2.353 26 L HA 0.479 4.818 4.340 -0.002 0.000 0.270 26 L C 0.365 177.230 176.870 -0.009 0.000 1.003 26 L CA -0.609 54.227 54.840 -0.007 0.000 0.862 26 L CB 1.720 43.775 42.059 -0.006 0.000 1.221 26 L HN 0.739 nan 8.230 nan 0.000 0.430 34 L N 1.418 122.667 121.223 0.043 0.000 2.693 34 L HA 0.170 4.509 4.340 -0.002 0.000 0.235 34 L C 1.704 178.617 176.870 0.072 0.000 1.127 34 L CA 0.803 55.679 54.840 0.059 0.000 0.914 34 L CB 0.266 42.343 42.059 0.030 0.000 1.193 34 L HN 0.325 nan 8.230 nan 0.000 0.502 35 D N 1.203 121.636 120.400 0.056 0.000 2.106 35 D HA -0.243 4.396 4.640 -0.002 0.000 0.191 35 D C 1.033 177.397 176.300 0.105 0.000 0.997 35 D CA 1.521 55.554 54.000 0.055 0.000 0.834 35 D CB 0.210 41.026 40.800 0.027 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.957 119.511 120.400 0.114 0.000 3.133 36 D HA -0.009 4.630 4.640 -0.002 0.000 0.288 36 D C 1.409 177.837 176.300 0.215 0.000 1.346 36 D CA -0.206 53.876 54.000 0.137 0.000 0.934 36 D CB -0.339 40.464 40.800 0.005 0.000 1.042 36 D HN 0.391 nan 8.370 nan 0.000 0.506 37 H N -0.110 119.030 119.070 0.116 0.000 2.319 37 H HA -0.242 4.313 4.556 -0.002 0.000 0.297 37 H C 1.323 176.755 175.328 0.174 0.000 1.097 37 H CA 1.272 57.398 56.048 0.130 0.000 1.285 37 H CB -0.791 29.041 29.762 0.116 0.000 1.368 37 H HN 0.356 nan 8.280 nan 0.000 0.495 38 Y N 2.197 122.093 120.300 -0.673 0.000 2.163 38 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 38 Y C 3.215 179.020 175.900 -0.159 0.000 1.136 38 Y CA 1.819 59.611 58.100 -0.513 0.000 1.147 38 Y CB -0.861 37.303 38.460 -0.494 0.000 0.987 38 Y HN 0.411 nan 8.280 nan 0.000 0.509 39 H N 0.253 119.173 119.070 -0.250 0.000 2.265 39 H HA -0.180 4.375 4.556 -0.002 0.000 0.295 39 H C 1.427 176.614 175.328 -0.235 0.000 1.084 39 H CA 2.292 58.183 56.048 -0.262 0.000 1.261 39 H CB -0.448 29.254 29.762 -0.099 0.000 1.360 39 H HN 0.343 nan 8.280 nan 0.000 0.487 40 D N 0.843 121.296 120.400 0.088 0.000 2.133 40 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 40 D C 2.705 178.933 176.300 -0.119 0.000 0.997 40 D CA 0.978 55.000 54.000 0.037 0.000 0.840 40 D CB -0.482 40.392 40.800 0.124 0.000 0.947 40 D HN 0.391 nan 8.370 nan 0.000 0.452 41 L N 0.058 121.208 121.223 -0.122 0.000 2.083 41 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 41 L C 2.367 179.063 176.870 -0.290 0.000 1.083 41 L CA 0.619 55.409 54.840 -0.083 0.000 0.752 41 L CB -0.185 41.887 42.059 0.021 0.000 0.899 41 L HN 0.055 nan 8.230 nan 0.000 0.433 42 L N -1.440 119.501 121.223 -0.470 0.000 2.418 42 L HA -0.061 4.278 4.340 -0.002 0.000 0.218 42 L C 2.137 178.684 176.870 -0.538 0.000 1.125 42 L CA 0.725 55.226 54.840 -0.565 0.000 0.835 42 L CB -0.487 41.206 42.059 -0.610 0.000 0.953 42 L HN 0.204 nan 8.230 nan 0.000 0.454 43 T N -0.911 113.339 114.554 -0.506 0.000 3.051 43 T HA 0.082 4.431 4.350 -0.002 0.000 0.255 43 T C 0.979 175.501 174.700 -0.296 0.000 1.085 43 T CA -0.001 61.834 62.100 -0.441 0.000 1.109 43 T CB 0.283 68.815 68.868 -0.559 0.000 0.921 43 T HN -0.109 nan 8.240 nan 0.000 0.488 44 V N 3.270 123.033 119.914 -0.253 0.000 3.096 44 V HA 0.177 4.296 4.120 -0.002 0.000 0.306 44 V C 0.832 176.801 176.094 -0.209 0.000 1.088 44 V CA -0.583 61.625 62.300 -0.153 0.000 1.129 44 V CB 1.048 32.840 31.823 -0.052 0.000 1.014 44 V HN 0.559 nan 8.190 nan 0.000 0.486 45 S N 2.262 117.903 115.700 -0.098 0.000 2.576 45 S HA 0.098 4.567 4.470 -0.002 0.000 0.276 45 S C 0.561 175.171 174.600 0.016 0.000 1.339 45 S CA -0.311 57.851 58.200 -0.064 0.000 1.039 45 S CB 0.264 63.479 63.200 0.025 0.000 0.902 45 S HN 0.643 nan 8.310 nan 0.000 0.516 46 W N 1.852 123.187 121.300 0.060 0.000 2.317 46 W HA -0.007 4.652 4.660 -0.002 0.000 0.318 46 W C -0.866 175.746 176.519 0.155 0.000 1.227 46 W CA 1.656 59.074 57.345 0.122 0.000 1.269 46 W CB -1.797 27.716 29.460 0.088 0.000 1.155 46 W HN 0.609 nan 8.180 nan 0.000 0.484 47 P HA -0.269 nan 4.420 nan 0.000 0.214 47 P C 1.646 179.055 177.300 0.182 0.000 1.172 47 P CA 2.444 65.671 63.100 0.211 0.000 0.925 47 P CB -0.533 31.253 31.700 0.144 0.000 0.793 48 V N -0.905 119.097 119.914 0.148 0.000 2.252 48 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 48 V C 2.304 178.480 176.094 0.136 0.000 1.056 48 V CA 2.191 64.558 62.300 0.112 0.000 1.022 48 V CB -1.483 30.387 31.823 0.078 0.000 0.641 48 V HN -0.004 nan 8.190 nan 0.000 0.445 49 F N 0.769 120.728 119.950 0.015 0.000 2.087 49 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 49 F C 2.135 177.987 175.800 0.087 0.000 1.100 49 F CA 2.026 60.030 58.000 0.007 0.000 1.226 49 F CB -0.379 38.565 39.000 -0.093 0.000 0.983 49 F HN 0.092 nan 8.300 nan 0.000 0.479 50 I N -0.470 120.173 120.570 0.121 0.000 2.226 50 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 50 I C 2.270 178.359 176.117 -0.047 0.000 1.100 50 I CA 1.698 62.998 61.300 -0.001 0.000 1.374 50 I CB -1.187 36.907 38.000 0.156 0.000 1.057 50 I HN 0.167 nan 8.210 nan 0.000 0.413 51 T N 1.757 116.322 114.554 0.019 0.000 2.607 51 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 51 T C 2.001 176.696 174.700 -0.008 0.000 1.049 51 T CA 1.497 63.610 62.100 0.021 0.000 1.162 51 T CB -0.510 68.383 68.868 0.042 0.000 0.863 51 T HN 0.233 nan 8.240 nan 0.000 0.424 52 L N 0.203 121.404 121.223 -0.035 0.000 1.997 52 L HA -0.169 4.170 4.340 -0.002 0.000 0.216 52 L C 2.583 179.408 176.870 -0.076 0.000 1.074 52 L CA 1.562 56.376 54.840 -0.045 0.000 0.763 52 L CB -0.657 41.368 42.059 -0.056 0.000 0.890 52 L HN 0.307 nan 8.230 nan 0.000 0.434 53 I N -0.655 119.793 120.570 -0.204 0.000 2.091 53 I HA -0.352 3.817 4.170 -0.002 0.000 0.239 53 I C 2.547 178.647 176.117 -0.028 0.000 1.061 53 I CA 2.024 63.212 61.300 -0.186 0.000 1.317 53 I CB -0.642 37.138 38.000 -0.367 0.000 1.031 53 I HN 0.363 nan 8.210 nan 0.000 0.401 54 T N 0.614 115.164 114.554 -0.007 0.000 2.570 54 T HA -0.235 4.114 4.350 -0.002 0.000 0.266 54 T C 1.887 176.681 174.700 0.157 0.000 1.071 54 T CA 1.743 63.913 62.100 0.118 0.000 1.172 54 T CB -1.239 67.685 68.868 0.094 0.000 0.864 54 T HN 0.614 nan 8.240 nan 0.000 0.421 55 G N 2.034 110.887 108.800 0.087 0.000 2.599 55 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 55 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 55 G C 1.509 176.468 174.900 0.100 0.000 1.193 55 G CA 1.322 46.470 45.100 0.080 0.000 0.778 55 G HN 0.423 nan 8.290 nan 0.000 0.589 56 L N -0.317 120.961 121.223 0.091 0.000 2.013 56 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 56 L C 2.453 179.418 176.870 0.159 0.000 1.073 56 L CA 2.069 56.971 54.840 0.102 0.000 0.753 56 L CB -1.217 40.886 42.059 0.075 0.000 0.890 56 L HN 0.375 nan 8.230 nan 0.000 0.432 57 Y N -0.043 120.272 120.300 0.024 0.000 2.049 57 Y HA -0.279 4.270 4.550 -0.002 0.000 0.277 57 Y C 2.378 178.319 175.900 0.068 0.000 1.143 57 Y CA 2.228 60.343 58.100 0.024 0.000 1.115 57 Y CB -0.783 37.681 38.460 0.007 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.487 58 L N -1.050 120.163 121.223 -0.016 0.000 1.956 58 L HA -0.304 4.035 4.340 -0.002 0.000 0.216 58 L C 2.414 179.357 176.870 0.121 0.000 1.073 58 L CA 1.829 56.677 54.840 0.013 0.000 0.762 58 L CB -1.470 40.644 42.059 0.090 0.000 0.889 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 V N 0.466 120.446 119.914 0.109 0.000 2.223 59 V HA -0.429 3.690 4.120 -0.002 0.000 0.253 59 V C 2.820 178.998 176.094 0.139 0.000 1.061 59 V CA 3.050 65.420 62.300 0.116 0.000 1.035 59 V CB -1.404 30.471 31.823 0.088 0.000 0.653 59 V HN 0.793 nan 8.190 nan 0.000 0.454 60 T N -1.250 113.378 114.554 0.124 0.000 2.699 60 T HA -0.303 4.045 4.350 -0.002 0.000 0.268 60 T C 1.732 176.563 174.700 0.218 0.000 1.036 60 T CA 2.107 64.309 62.100 0.170 0.000 1.147 60 T CB -0.664 68.313 68.868 0.181 0.000 0.862 60 T HN 0.492 nan 8.240 nan 0.000 0.446 61 N N 1.875 120.614 118.700 0.065 0.000 2.120 61 N HA -0.020 4.719 4.740 -0.002 0.000 0.188 61 N C 2.379 177.987 175.510 0.162 0.000 1.024 61 N CA 1.534 54.547 53.050 -0.061 0.000 0.852 61 N CB -0.704 37.440 38.487 -0.571 0.000 1.003 61 N HN 0.661 nan 8.380 nan 0.000 0.424 62 A N 1.864 124.918 122.820 0.389 0.000 1.873 62 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 62 A C 2.454 180.281 177.584 0.405 0.000 1.193 62 A CA 1.117 53.498 52.037 0.573 0.000 0.629 62 A CB -0.947 18.359 19.000 0.510 0.000 0.826 62 A HN 0.216 nan 8.150 nan 0.000 0.447 63 L N -2.262 119.108 121.223 0.246 0.000 1.990 63 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 63 L C 2.574 179.485 176.870 0.070 0.000 1.072 63 L CA 1.857 56.766 54.840 0.116 0.000 0.755 63 L CB -0.638 41.442 42.059 0.035 0.000 0.889 63 L HN 0.420 nan 8.230 nan 0.000 0.432 64 F N -0.225 119.752 119.950 0.045 0.000 2.069 64 F HA -0.297 4.229 4.527 -0.002 0.000 0.298 64 F C 2.602 178.449 175.800 0.078 0.000 1.113 64 F CA 1.497 59.489 58.000 -0.014 0.000 1.214 64 F CB -0.671 38.318 39.000 -0.019 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 A N 0.171 123.220 122.820 0.382 0.000 1.881 65 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 65 A C 2.071 179.872 177.584 0.361 0.000 1.215 65 A CA 2.153 54.418 52.037 0.379 0.000 0.648 65 A CB -1.257 17.815 19.000 0.121 0.000 0.832 65 A HN 0.294 nan 8.150 nan 0.000 0.455 66 L N -0.473 120.949 121.223 0.332 0.000 2.013 66 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 66 L C 3.071 180.001 176.870 0.099 0.000 1.073 66 L CA 2.179 57.151 54.840 0.220 0.000 0.753 66 L CB -1.184 40.962 42.059 0.144 0.000 0.890 66 L HN 0.453 nan 8.230 nan 0.000 0.432 67 A N -1.512 121.299 122.820 -0.016 0.000 1.903 67 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 67 A C 2.259 179.790 177.584 -0.089 0.000 1.191 67 A CA 2.152 54.102 52.037 -0.146 0.000 0.638 67 A CB -1.100 17.679 19.000 -0.369 0.000 0.823 67 A HN 0.477 nan 8.150 nan 0.000 0.451 68 Y N -0.237 120.141 120.300 0.130 0.000 2.114 68 Y HA -0.167 4.382 4.550 -0.002 0.000 0.284 68 Y C 2.385 178.344 175.900 0.099 0.000 1.143 68 Y CA 1.452 59.635 58.100 0.138 0.000 1.135 68 Y CB -0.367 38.213 38.460 0.200 0.000 0.980 68 Y HN 0.165 nan 8.280 nan 0.000 0.499 69 L N -0.646 120.738 121.223 0.269 0.000 2.079 69 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 69 L C 2.705 179.650 176.870 0.125 0.000 1.081 69 L CA 1.048 55.999 54.840 0.184 0.000 0.752 69 L CB -0.929 41.246 42.059 0.193 0.000 0.896 69 L HN 0.283 nan 8.230 nan 0.000 0.433 70 A N -0.640 122.240 122.820 0.100 0.000 1.940 70 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 70 A C 2.405 180.019 177.584 0.050 0.000 1.176 70 A CA 1.966 54.035 52.037 0.054 0.000 0.631 70 A CB -1.093 17.919 19.000 0.019 0.000 0.814 70 A HN 0.562 nan 8.150 nan 0.000 0.446 71 C N -1.657 117.682 119.300 0.065 0.000 2.425 71 C HA 0.370 4.829 4.460 -0.002 0.000 0.277 71 C C 1.575 176.604 174.990 0.065 0.000 1.280 71 C CA 0.577 59.634 59.018 0.064 0.000 1.744 71 C CB -1.588 26.206 27.740 0.090 0.000 1.989 71 C HN 1.400 nan 8.230 nan 0.000 0.491 72 G N 1.047 109.895 108.800 0.081 0.000 3.383 72 G HA2 0.101 4.060 3.960 -0.002 0.000 0.685 72 G HA3 0.101 4.060 3.960 -0.002 0.000 0.685 72 G C -0.558 174.373 174.900 0.051 0.000 1.104 72 G CA -0.166 44.972 45.100 0.063 0.000 0.957 72 G HN 0.396 nan 8.290 nan 0.000 0.461 73 D N -0.890 119.536 120.400 0.044 0.000 2.689 73 D HA -0.207 4.432 4.640 -0.002 0.000 0.237 73 D C 1.582 177.880 176.300 -0.002 0.000 1.148 73 D CA 1.756 55.763 54.000 0.013 0.000 0.656 73 D CB -1.418 39.389 40.800 0.010 0.000 1.050 73 D HN 1.550 nan 8.370 nan 0.000 0.426 74 V N -2.192 117.725 119.914 0.004 0.000 3.444 74 V HA 0.307 4.426 4.120 -0.002 0.000 0.308 74 V C 0.951 176.973 176.094 -0.120 0.000 1.371 74 V CA -0.168 62.126 62.300 -0.009 0.000 1.141 74 V CB -0.025 31.843 31.823 0.075 0.000 1.037 74 V HN 0.224 nan 8.190 nan 0.000 0.433 75 I N 0.989 121.431 120.570 -0.213 0.000 2.418 75 I HA 0.454 4.623 4.170 -0.002 0.000 0.287 75 I C 0.143 176.092 176.117 -0.280 0.000 1.008 75 I CA -0.722 60.328 61.300 -0.416 0.000 1.104 75 I CB 1.956 39.483 38.000 -0.788 0.000 1.264 75 I HN 0.011 nan 8.210 nan 0.000 0.438 76 E N 6.093 126.148 120.200 -0.241 0.000 2.534 76 E HA -0.106 4.243 4.350 -0.002 0.000 0.264 76 E C 0.434 176.949 176.600 -0.142 0.000 0.981 76 E CA 0.951 57.262 56.400 -0.148 0.000 0.948 76 E CB 0.161 29.794 29.700 -0.112 0.000 0.934 76 E HN 0.539 nan 8.360 nan 0.000 0.459 77 N N 0.465 119.112 118.700 -0.088 0.000 2.693 77 N HA -0.253 4.486 4.740 -0.002 0.000 0.249 77 N C -1.312 174.159 175.510 -0.066 0.000 1.119 77 N CA 1.061 54.073 53.050 -0.065 0.000 0.717 77 N CB -1.214 37.242 38.487 -0.052 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.603 123.375 122.820 -0.081 0.000 2.304 78 A HA 0.508 4.827 4.320 -0.002 0.000 0.323 78 A C 0.590 178.160 177.584 -0.023 0.000 1.195 78 A CA -0.573 51.429 52.037 -0.059 0.000 0.826 78 A CB 0.890 19.828 19.000 -0.104 0.000 1.184 78 A HN 0.214 nan 8.150 nan 0.000 0.496 79 R N 2.320 122.823 120.500 0.004 0.000 2.538 79 R HA 0.123 4.462 4.340 -0.002 0.000 0.282 79 R C -2.400 173.914 176.300 0.023 0.000 1.009 79 R CA -0.912 55.197 56.100 0.017 0.000 1.063 79 R CB -0.218 30.102 30.300 0.033 0.000 0.945 79 R HN 0.441 nan 8.270 nan 0.000 0.414 80 P HA -0.077 nan 4.420 nan 0.000 0.262 80 P C 0.339 177.665 177.300 0.043 0.000 1.182 80 P CA 0.772 63.887 63.100 0.024 0.000 0.761 80 P CB 0.505 32.217 31.700 0.019 0.000 0.795 81 G N 2.509 111.342 108.800 0.054 0.000 2.422 81 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.301 81 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.301 81 G C 0.190 175.151 174.900 0.100 0.000 0.981 81 G CA 0.535 45.681 45.100 0.077 0.000 0.994 81 G HN 0.767 nan 8.290 nan 0.000 0.514 82 S N -0.912 114.854 115.700 0.109 0.000 2.474 82 S HA 0.592 5.061 4.470 -0.002 0.000 0.321 82 S C 0.878 175.597 174.600 0.198 0.000 1.080 82 S CA -0.161 58.125 58.200 0.143 0.000 1.106 82 S CB 1.372 64.639 63.200 0.111 0.000 0.984 82 S HN 0.781 nan 8.310 nan 0.000 0.464 83 F N 4.761 124.762 119.950 0.086 0.000 2.126 83 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 83 F C 2.170 178.058 175.800 0.147 0.000 1.096 83 F CA 2.319 60.382 58.000 0.105 0.000 1.255 83 F CB -0.970 38.062 39.000 0.054 0.000 0.997 83 F HN 0.690 nan 8.300 nan 0.000 0.479 84 T N 0.430 115.054 114.554 0.115 0.000 2.580 84 T HA -0.257 4.092 4.350 -0.002 0.000 0.265 84 T C 1.407 176.217 174.700 0.183 0.000 1.063 84 T CA 1.910 64.062 62.100 0.087 0.000 1.170 84 T CB -0.686 68.336 68.868 0.256 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.418 85 D N 1.456 121.976 120.400 0.200 0.000 2.126 85 D HA -0.128 4.511 4.640 -0.002 0.000 0.190 85 D C 2.343 178.737 176.300 0.156 0.000 1.001 85 D CA 1.571 55.684 54.000 0.190 0.000 0.841 85 D CB -0.710 40.150 40.800 0.099 0.000 0.949 85 D HN 0.434 nan 8.370 nan 0.000 0.446 86 A N 0.045 122.909 122.820 0.074 0.000 1.883 86 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 86 A C 2.164 179.770 177.584 0.037 0.000 1.186 86 A CA 1.524 53.613 52.037 0.086 0.000 0.624 86 A CB -1.143 17.927 19.000 0.117 0.000 0.822 86 A HN 0.293 nan 8.150 nan 0.000 0.444 87 F N -0.357 119.348 119.950 -0.407 0.000 2.046 87 F HA -0.210 4.316 4.527 -0.002 0.000 0.297 87 F C 2.018 177.631 175.800 -0.312 0.000 1.123 87 F CA 2.109 59.782 58.000 -0.546 0.000 1.199 87 F CB -0.563 37.831 39.000 -1.009 0.000 0.972 87 F HN 0.223 nan 8.300 nan 0.000 0.474 88 F N -0.824 119.120 119.950 -0.010 0.000 2.161 88 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 88 F C 2.282 178.028 175.800 -0.090 0.000 1.089 88 F CA 1.377 59.341 58.000 -0.059 0.000 1.282 88 F CB -0.839 38.223 39.000 0.103 0.000 1.010 88 F HN 0.131 nan 8.300 nan 0.000 0.485 89 F N 0.670 120.626 119.950 0.010 0.000 2.095 89 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 89 F C 2.705 178.397 175.800 -0.181 0.000 1.104 89 F CA 1.632 59.575 58.000 -0.095 0.000 1.232 89 F CB -1.132 37.761 39.000 -0.178 0.000 0.987 89 F HN -0.045 nan 8.300 nan 0.000 0.475 90 S N 0.050 115.525 115.700 -0.376 0.000 2.370 90 S HA -0.187 4.282 4.470 -0.002 0.000 0.226 90 S C 2.316 176.607 174.600 -0.516 0.000 1.033 90 S CA 2.175 60.104 58.200 -0.452 0.000 1.011 90 S CB -1.267 61.810 63.200 -0.204 0.000 0.852 90 S HN 0.473 nan 8.310 nan 0.000 0.457 91 V N 0.900 120.497 119.914 -0.529 0.000 2.270 91 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 91 V C 2.380 178.300 176.094 -0.290 0.000 1.043 91 V CA 2.042 64.094 62.300 -0.414 0.000 1.014 91 V CB -1.489 30.098 31.823 -0.394 0.000 0.645 91 V HN 0.631 nan 8.190 nan 0.000 0.447 92 Q N 0.077 119.724 119.800 -0.255 0.000 2.197 92 Q HA -0.211 4.128 4.340 -0.002 0.000 0.207 92 Q C 2.343 178.144 176.000 -0.331 0.000 0.984 92 Q CA 2.231 57.880 55.803 -0.256 0.000 0.869 92 Q CB -0.701 27.947 28.738 -0.149 0.000 0.906 92 Q HN 0.728 nan 8.270 nan 0.000 0.426 93 T N 0.722 114.981 114.554 -0.492 0.000 2.770 93 T HA -0.031 4.318 4.350 -0.002 0.000 0.258 93 T C 1.669 176.161 174.700 -0.346 0.000 1.039 93 T CA 0.842 62.645 62.100 -0.496 0.000 1.143 93 T CB -0.065 68.334 68.868 -0.782 0.000 0.866 93 T HN 0.270 nan 8.240 nan 0.000 0.428 94 M N 0.373 119.759 119.600 -0.356 0.000 2.319 94 M HA 0.135 4.614 4.480 -0.002 0.000 0.265 94 M C 1.942 178.140 176.300 -0.171 0.000 1.068 94 M CA 1.303 56.433 55.300 -0.283 0.000 1.118 94 M CB -0.136 32.272 32.600 -0.320 0.000 1.395 94 M HN 0.275 nan 8.290 nan 0.000 0.435 95 A N 0.113 122.843 122.820 -0.150 0.000 2.251 95 A HA 0.070 4.389 4.320 -0.002 0.000 0.209 95 A C 1.204 178.706 177.584 -0.136 0.000 1.187 95 A CA 1.107 53.079 52.037 -0.108 0.000 0.823 95 A CB -0.882 18.075 19.000 -0.073 0.000 0.846 95 A HN 0.803 nan 8.150 nan 0.000 0.486 96 T N -2.549 111.906 114.554 -0.166 0.000 4.146 96 T HA -0.238 4.111 4.350 -0.002 0.000 0.336 96 T C 0.813 175.412 174.700 -0.168 0.000 0.762 96 T CA 1.404 63.412 62.100 -0.154 0.000 1.914 96 T CB -2.927 65.874 68.868 -0.112 0.000 1.897 96 T HN 0.521 nan 8.240 nan 0.000 0.862 97 I N 0.966 121.394 120.570 -0.235 0.000 2.202 97 I HA 0.200 4.369 4.170 -0.002 0.000 0.242 97 I C 2.391 178.335 176.117 -0.288 0.000 1.091 97 I CA 0.865 61.967 61.300 -0.331 0.000 1.368 97 I CB -1.005 36.649 38.000 -0.577 0.000 1.058 97 I HN 0.844 nan 8.210 nan 0.000 0.410 98 G N 0.516 109.164 108.800 -0.253 0.000 2.359 98 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.298 98 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.298 98 G C 0.338 175.221 174.900 -0.028 0.000 1.030 98 G CA 0.338 45.370 45.100 -0.113 0.000 1.149 98 G HN 0.422 nan 8.290 nan 0.000 0.512 99 Y N -0.326 119.979 120.300 0.008 0.000 2.030 99 Y HA 0.019 4.568 4.550 -0.002 0.000 0.274 99 Y C 2.716 178.626 175.900 0.016 0.000 1.153 99 Y CA 1.779 59.884 58.100 0.009 0.000 1.115 99 Y CB 0.088 38.554 38.460 0.010 0.000 0.969 99 Y HN 1.112 nan 8.280 nan 0.000 0.488 100 G N -2.231 106.698 108.800 0.215 0.000 2.273 100 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.162 100 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.162 100 G C 1.053 176.002 174.900 0.081 0.000 1.006 100 G CA 0.111 45.284 45.100 0.122 0.000 0.704 100 G HN 0.067 nan 8.290 nan 0.000 0.487 101 K N 0.242 120.692 120.400 0.083 0.000 1.980 101 K HA 0.204 4.523 4.320 -0.002 0.000 0.208 101 K C 1.400 178.004 176.600 0.006 0.000 1.043 101 K CA 0.680 56.983 56.287 0.028 0.000 0.938 101 K CB -0.570 31.937 32.500 0.012 0.000 0.724 101 K HN 0.484 nan 8.250 nan 0.000 0.438 102 L N 2.301 123.543 121.223 0.033 0.000 2.367 102 L HA 0.305 4.644 4.340 -0.002 0.000 0.275 102 L C 0.211 177.038 176.870 -0.072 0.000 1.129 102 L CA -0.050 54.732 54.840 -0.097 0.000 0.839 102 L CB 0.286 42.316 42.059 -0.049 0.000 1.133 102 L HN 0.061 nan 8.230 nan 0.000 0.453 103 I N 3.568 123.988 120.570 -0.250 0.000 2.894 103 I HA 0.413 4.582 4.170 -0.002 0.000 0.302 103 I C -2.349 173.626 176.117 -0.236 0.000 1.188 103 I CA -2.199 59.041 61.300 -0.100 0.000 1.014 103 I CB 2.894 40.874 38.000 -0.032 0.000 1.242 103 I HN 0.392 nan 8.210 nan 0.000 0.430 104 P HA 0.246 nan 4.420 nan 0.000 0.269 104 P C -0.976 176.308 177.300 -0.026 0.000 1.215 104 P CA 0.236 63.328 63.100 -0.013 0.000 0.780 104 P CB 0.946 32.729 31.700 0.139 0.000 0.898 105 I N 0.879 121.442 120.570 -0.012 0.000 2.500 105 I HA 0.517 4.686 4.170 -0.002 0.000 0.286 105 I C 0.450 176.586 176.117 0.032 0.000 1.063 105 I CA -0.199 61.100 61.300 -0.000 0.000 1.062 105 I CB 1.561 39.547 38.000 -0.025 0.000 1.223 105 I HN 0.672 nan 8.210 nan 0.000 0.435 106 G N 6.660 115.481 108.800 0.035 0.000 2.781 106 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.683 106 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.683 106 G C -2.637 172.297 174.900 0.057 0.000 1.390 106 G CA -0.923 44.201 45.100 0.040 0.000 0.850 106 G HN 0.448 nan 8.290 nan 0.000 0.557 107 P HA -0.054 nan 4.420 nan 0.000 0.215 107 P C 2.404 179.745 177.300 0.068 0.000 1.157 107 P CA 1.613 64.745 63.100 0.053 0.000 0.868 107 P CB 0.004 31.727 31.700 0.038 0.000 0.788 108 L N -0.968 120.295 121.223 0.067 0.000 1.989 108 L HA -0.219 4.120 4.340 -0.002 0.000 0.211 108 L C 2.542 179.489 176.870 0.127 0.000 1.071 108 L CA 1.873 56.757 54.840 0.074 0.000 0.749 108 L CB -1.572 40.523 42.059 0.060 0.000 0.890 108 L HN -0.039 nan 8.230 nan 0.000 0.431 109 A N 0.718 123.638 122.820 0.166 0.000 1.859 109 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 109 A C 2.099 179.874 177.584 0.319 0.000 1.198 109 A CA 2.305 54.517 52.037 0.293 0.000 0.629 109 A CB -0.788 18.332 19.000 0.199 0.000 0.830 109 A HN 0.525 nan 8.150 nan 0.000 0.446 110 N N -0.657 118.161 118.700 0.198 0.000 2.188 110 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 110 N C 1.772 177.375 175.510 0.154 0.000 1.018 110 N CA 1.820 54.975 53.050 0.174 0.000 0.858 110 N CB -0.669 37.885 38.487 0.112 0.000 0.989 110 N HN 0.542 nan 8.380 nan 0.000 0.426 111 T N 2.651 117.278 114.554 0.122 0.000 2.684 111 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 111 T C 2.181 176.951 174.700 0.118 0.000 1.036 111 T CA 0.719 62.876 62.100 0.094 0.000 1.148 111 T CB -0.410 68.496 68.868 0.064 0.000 0.863 111 T HN 0.158 nan 8.240 nan 0.000 0.436 112 L N 0.738 122.042 121.223 0.135 0.000 2.129 112 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 112 L C 2.615 179.641 176.870 0.260 0.000 1.087 112 L CA 0.941 55.867 54.840 0.144 0.000 0.757 112 L CB -0.650 41.364 42.059 -0.074 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.434 113 V N -0.425 119.659 119.914 0.284 0.000 2.244 113 V HA -0.297 3.822 4.120 -0.002 0.000 0.244 113 V C 2.683 178.827 176.094 0.083 0.000 1.042 113 V CA 2.395 64.820 62.300 0.208 0.000 1.006 113 V CB -0.912 31.028 31.823 0.194 0.000 0.641 113 V HN 0.666 nan 8.190 nan 0.000 0.446 114 T N -1.634 112.971 114.554 0.085 0.000 3.051 114 T HA -0.128 4.221 4.350 -0.002 0.000 0.269 114 T C 1.731 176.458 174.700 0.044 0.000 1.127 114 T CA 1.514 63.641 62.100 0.046 0.000 1.107 114 T CB -0.208 68.688 68.868 0.047 0.000 0.898 114 T HN 0.261 nan 8.240 nan 0.000 0.517 115 L N 0.442 121.716 121.223 0.085 0.000 2.102 115 L HA 0.306 4.645 4.340 -0.002 0.000 0.202 115 L C 2.682 179.607 176.870 0.092 0.000 1.076 115 L CA 1.581 56.494 54.840 0.122 0.000 0.761 115 L CB -0.477 41.703 42.059 0.202 0.000 0.921 115 L HN 0.296 nan 8.230 nan 0.000 0.444 116 E N -0.421 119.762 120.200 -0.027 0.000 2.023 116 E HA -0.291 4.058 4.350 -0.002 0.000 0.196 116 E C 2.141 178.582 176.600 -0.264 0.000 1.003 116 E CA 1.497 57.602 56.400 -0.491 0.000 0.809 116 E CB -0.252 28.976 29.700 -0.786 0.000 0.755 116 E HN 0.538 nan 8.360 nan 0.000 0.449 117 A N 1.127 123.846 122.820 -0.168 0.000 1.882 117 A HA -0.295 4.024 4.320 -0.002 0.000 0.220 117 A C 2.266 179.802 177.584 -0.081 0.000 1.253 117 A CA 2.218 54.184 52.037 -0.118 0.000 0.664 117 A CB -1.272 17.685 19.000 -0.071 0.000 0.838 117 A HN 0.461 nan 8.150 nan 0.000 0.460 118 L N -0.703 120.495 121.223 -0.041 0.000 2.079 118 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 118 L C 2.484 179.345 176.870 -0.015 0.000 1.081 118 L CA 2.457 57.287 54.840 -0.016 0.000 0.752 118 L CB -0.739 41.325 42.059 0.009 0.000 0.896 118 L HN 0.484 nan 8.230 nan 0.000 0.433 119 C N 0.316 119.606 119.300 -0.017 0.000 2.429 119 C HA -0.073 4.386 4.460 -0.002 0.000 0.277 119 C C 2.801 177.775 174.990 -0.026 0.000 1.262 119 C CA 0.821 59.842 59.018 0.006 0.000 1.733 119 C CB -1.829 25.931 27.740 0.033 0.000 2.010 119 C HN 0.808 nan 8.230 nan 0.000 0.483 120 G N -0.202 108.549 108.800 -0.081 0.000 2.421 120 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 120 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 120 G C 1.466 176.341 174.900 -0.041 0.000 1.171 120 G CA 0.891 45.950 45.100 -0.069 0.000 0.775 120 G HN 0.304 nan 8.290 nan 0.000 0.543 121 M N 0.551 120.126 119.600 -0.041 0.000 2.117 121 M HA 0.134 4.613 4.480 -0.002 0.000 0.262 121 M C 2.560 178.853 176.300 -0.012 0.000 1.065 121 M CA 0.642 55.924 55.300 -0.029 0.000 1.114 121 M CB -1.166 31.418 32.600 -0.028 0.000 1.361 121 M HN 0.155 nan 8.290 nan 0.000 0.408 122 L N -1.223 119.999 121.223 -0.002 0.000 2.079 122 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 122 L C 2.431 179.313 176.870 0.020 0.000 1.081 122 L CA 1.394 56.242 54.840 0.012 0.000 0.752 122 L CB -1.516 40.556 42.059 0.022 0.000 0.896 122 L HN 0.410 nan 8.230 nan 0.000 0.433 123 G N 0.256 109.066 108.800 0.018 0.000 2.418 123 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 123 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 123 G C 1.610 176.518 174.900 0.013 0.000 1.158 123 G CA 0.672 45.787 45.100 0.025 0.000 0.771 123 G HN 0.233 nan 8.290 nan 0.000 0.545 124 L N 1.227 122.447 121.223 -0.005 0.000 2.046 124 L HA 0.113 4.452 4.340 -0.002 0.000 0.208 124 L C 3.079 179.958 176.870 0.014 0.000 1.077 124 L CA 2.130 56.964 54.840 -0.010 0.000 0.747 124 L CB -0.503 41.541 42.059 -0.025 0.000 0.896 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -1.292 121.538 122.820 0.015 0.000 1.902 125 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 125 A C 2.239 179.850 177.584 0.044 0.000 1.181 125 A CA 1.979 54.029 52.037 0.022 0.000 0.623 125 A CB -1.028 17.981 19.000 0.015 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.443 126 V N -0.277 119.669 119.914 0.054 0.000 2.358 126 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 126 V C 3.040 179.205 176.094 0.119 0.000 1.047 126 V CA 1.777 64.127 62.300 0.083 0.000 1.035 126 V CB -1.192 30.681 31.823 0.084 0.000 0.658 126 V HN 0.614 nan 8.190 nan 0.000 0.452 127 A N 0.207 123.087 122.820 0.101 0.000 1.858 127 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 127 A C 2.471 180.166 177.584 0.184 0.000 1.190 127 A CA 2.252 54.371 52.037 0.137 0.000 0.617 127 A CB -1.005 18.031 19.000 0.059 0.000 0.827 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 A N 0.075 122.968 122.820 0.121 0.000 1.859 128 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 128 A C 2.469 180.159 177.584 0.177 0.000 1.209 128 A CA 2.860 54.972 52.037 0.124 0.000 0.639 128 A CB -1.336 17.706 19.000 0.070 0.000 0.835 128 A HN 0.636 nan 8.150 nan 0.000 0.450 129 S N 0.247 116.033 115.700 0.144 0.000 2.365 129 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 129 S C 1.859 176.601 174.600 0.238 0.000 1.039 129 S CA 1.691 59.986 58.200 0.159 0.000 1.033 129 S CB -0.766 62.498 63.200 0.107 0.000 0.887 129 S HN 0.461 nan 8.310 nan 0.000 0.447 130 L N 1.401 122.767 121.223 0.238 0.000 1.956 130 L HA -0.164 4.175 4.340 -0.002 0.000 0.216 130 L C 2.474 179.441 176.870 0.162 0.000 1.073 130 L CA 1.188 56.159 54.840 0.218 0.000 0.762 130 L CB -0.856 41.414 42.059 0.351 0.000 0.889 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 I N -0.527 120.216 120.570 0.288 0.000 2.074 131 I HA -0.438 3.731 4.170 -0.002 0.000 0.238 131 I C 2.592 178.890 176.117 0.302 0.000 1.037 131 I CA 2.300 63.788 61.300 0.313 0.000 1.301 131 I CB -1.340 36.830 38.000 0.283 0.000 1.016 131 I HN 0.344 nan 8.210 nan 0.000 0.400 132 Y N 1.786 122.184 120.300 0.164 0.000 2.165 132 Y HA -0.232 4.317 4.550 -0.001 0.000 0.286 132 Y C 2.643 178.638 175.900 0.158 0.000 1.155 132 Y CA 2.148 60.354 58.100 0.177 0.000 1.164 132 Y CB -0.224 38.309 38.460 0.122 0.000 0.978 132 Y HN 0.150 nan 8.280 nan 0.000 0.513 133 A N 1.539 124.599 122.820 0.400 0.000 1.865 133 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 133 A C 2.259 179.842 177.584 -0.003 0.000 1.191 133 A CA 2.201 54.377 52.037 0.232 0.000 0.623 133 A CB -0.706 18.424 19.000 0.216 0.000 0.826 133 A HN 0.666 nan 8.150 nan 0.000 0.444 134 R N -2.394 118.066 120.500 -0.066 0.000 2.115 134 R HA 0.034 4.373 4.340 -0.002 0.000 0.226 134 R C 1.952 178.275 176.300 0.038 0.000 1.100 134 R CA 1.315 57.305 56.100 -0.182 0.000 0.980 134 R CB -0.566 29.389 30.300 -0.575 0.000 0.875 134 R HN 0.440 nan 8.270 nan 0.000 0.445 135 F N 3.311 123.267 119.950 0.010 0.000 2.206 135 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 135 F C 1.085 176.789 175.800 -0.160 0.000 1.090 135 F CA 1.233 59.256 58.000 0.038 0.000 1.323 135 F CB 0.043 39.055 39.000 0.020 0.000 1.028 135 F HN -0.058 nan 8.300 nan 0.000 0.492 136 T N 0.268 114.649 114.554 -0.288 0.000 4.058 136 T HA 0.337 4.686 4.350 -0.002 0.000 0.252 136 T C -0.053 174.446 174.700 -0.334 0.000 1.264 136 T CA -0.495 61.351 62.100 -0.422 0.000 1.094 136 T CB -0.870 67.593 68.868 -0.675 0.000 1.316 136 T HN 0.123 nan 8.240 nan 0.000 0.872 137 R N 2.122 122.406 120.500 -0.360 0.000 2.337 137 R HA 0.482 4.821 4.340 -0.002 0.000 0.319 137 R C -2.680 173.331 176.300 -0.482 0.000 0.954 137 R CA -1.671 54.232 56.100 -0.329 0.000 0.840 137 R CB 0.978 31.136 30.300 -0.237 0.000 1.164 137 R HN 0.332 nan 8.270 nan 0.000 0.472 138 P HA 0.234 nan 4.420 nan 0.000 0.276 138 P C -0.760 176.186 177.300 -0.590 0.000 1.261 138 P CA -0.533 61.916 63.100 -1.084 0.000 0.800 138 P CB 0.944 31.853 31.700 -1.318 0.000 1.066 139 T N -2.762 111.499 114.554 -0.487 0.000 2.937 139 T HA 0.677 5.026 4.350 -0.002 0.000 0.297 139 T C -0.308 174.409 174.700 0.028 0.000 0.991 139 T CA -0.929 61.065 62.100 -0.177 0.000 0.990 139 T CB 1.056 69.845 68.868 -0.132 0.000 0.991 139 T HN 0.475 nan 8.240 nan 0.000 0.440 140 A N 2.045 124.938 122.820 0.121 0.000 2.566 140 A HA 0.487 4.806 4.320 -0.002 0.000 0.245 140 A C 1.450 179.135 177.584 0.168 0.000 1.056 140 A CA 0.108 52.314 52.037 0.283 0.000 0.757 140 A CB -0.420 18.769 19.000 0.315 0.000 0.979 140 A HN 1.380 nan 8.150 nan 0.000 0.508 141 G N 2.215 111.141 108.800 0.210 0.000 3.318 141 G HA2 0.363 4.322 3.960 -0.002 0.000 0.230 141 G HA3 0.363 4.322 3.960 -0.002 0.000 0.230 141 G C 0.155 175.038 174.900 -0.028 0.000 1.317 141 G CA 0.016 45.164 45.100 0.082 0.000 1.197 141 G HN 0.628 nan 8.290 nan 0.000 0.514 142 V N 0.736 120.608 119.914 -0.069 0.000 2.465 142 V HA 0.419 4.538 4.120 -0.002 0.000 0.279 142 V C -0.050 175.901 176.094 -0.238 0.000 1.045 142 V CA -0.896 61.256 62.300 -0.247 0.000 0.938 142 V CB 1.600 33.121 31.823 -0.503 0.000 0.986 142 V HN 0.243 nan 8.190 nan 0.000 0.467 143 L N 5.479 126.509 121.223 -0.321 0.000 2.322 143 L HA 0.676 5.015 4.340 -0.002 0.000 0.281 143 L C -0.974 175.775 176.870 -0.202 0.000 1.014 143 L CA 0.114 54.841 54.840 -0.187 0.000 0.815 143 L CB 1.235 43.142 42.059 -0.254 0.000 1.247 143 L HN 0.435 nan 8.230 nan 0.000 0.421 144 F N 2.490 122.441 119.950 0.000 0.000 2.420 144 F HA 0.442 4.968 4.527 -0.001 0.000 0.342 144 F C 0.792 176.717 175.800 0.208 0.000 1.113 144 F CA -0.534 57.456 58.000 -0.016 0.000 1.059 144 F CB 1.445 40.148 39.000 -0.496 0.000 1.128 144 F HN 0.604 nan 8.300 nan 0.000 0.475 145 S N 0.589 116.454 115.700 0.274 0.000 2.626 145 S HA -0.054 4.415 4.470 -0.002 0.000 0.303 145 S C 1.219 176.094 174.600 0.458 0.000 1.256 145 S CA -0.108 58.124 58.200 0.053 0.000 1.069 145 S CB 0.546 63.530 63.200 -0.360 0.000 0.807 145 S HN 0.813 nan 8.310 nan 0.000 0.500 146 S N 2.666 118.741 115.700 0.625 0.000 2.440 146 S HA -0.048 4.421 4.470 -0.002 0.000 0.238 146 S C 0.742 175.604 174.600 0.435 0.000 1.010 146 S CA 0.330 58.795 58.200 0.441 0.000 0.972 146 S CB -0.329 62.945 63.200 0.124 0.000 0.774 146 S HN 0.733 nan 8.310 nan 0.000 0.501 147 R N -0.127 120.526 120.500 0.255 0.000 2.867 147 R HA 0.640 4.979 4.340 -0.002 0.000 0.268 147 R C -0.448 175.690 176.300 -0.271 0.000 1.014 147 R CA -0.651 55.422 56.100 -0.045 0.000 0.946 147 R CB 1.350 31.605 30.300 -0.075 0.000 1.208 147 R HN 0.306 nan 8.270 nan 0.000 0.477 148 M N 0.615 119.891 119.600 -0.541 0.000 2.706 148 M HA 0.624 5.103 4.480 -0.002 0.000 0.304 148 M C 0.014 176.026 176.300 -0.480 0.000 1.217 148 M CA -1.242 53.763 55.300 -0.493 0.000 0.922 148 M CB 1.977 34.166 32.600 -0.685 0.000 1.637 148 M HN 0.403 nan 8.290 nan 0.000 0.492 149 V N -0.579 119.056 119.914 -0.466 0.000 2.971 149 V HA 0.666 4.785 4.120 -0.002 0.000 0.309 149 V C -1.443 174.363 176.094 -0.480 0.000 1.130 149 V CA -0.773 61.214 62.300 -0.522 0.000 0.964 149 V CB 2.266 33.726 31.823 -0.606 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.391 124.634 120.570 -0.545 0.000 2.362 150 I HA 0.789 4.958 4.170 -0.002 0.000 0.289 150 I C 0.030 175.986 176.117 -0.267 0.000 0.994 150 I CA -0.051 60.973 61.300 -0.459 0.000 1.158 150 I CB 1.691 39.229 38.000 -0.770 0.000 1.315 150 I HN 1.101 nan 8.210 nan 0.000 0.451 151 S N 3.573 119.176 115.700 -0.163 0.000 2.587 151 S HA 0.398 4.867 4.470 -0.002 0.000 0.269 151 S C -1.562 173.065 174.600 0.045 0.000 1.154 151 S CA -1.045 57.093 58.200 -0.103 0.000 0.824 151 S CB 1.990 65.014 63.200 -0.294 0.000 1.118 151 S HN 0.417 nan 8.310 nan 0.000 0.462 152 D N 1.260 121.731 120.400 0.119 0.000 2.317 152 D HA 0.551 5.190 4.640 -0.002 0.000 0.252 152 D C -0.903 175.536 176.300 0.232 0.000 1.174 152 D CA 0.418 54.504 54.000 0.144 0.000 0.866 152 D CB 0.448 41.313 40.800 0.108 0.000 1.127 152 D HN 0.464 nan 8.370 nan 0.000 0.467 153 F N 0.987 120.965 119.950 0.048 0.000 2.551 153 F HA 0.276 4.802 4.527 -0.002 0.000 0.316 153 F C 0.546 176.362 175.800 0.027 0.000 1.089 153 F CA -0.974 57.056 58.000 0.049 0.000 0.915 153 F CB 1.462 40.496 39.000 0.056 0.000 1.186 153 F HN 0.329 nan 8.300 nan 0.000 0.456 154 E N 3.915 123.668 120.200 -0.745 0.000 2.162 154 E HA -0.202 4.147 4.350 -0.002 0.000 0.209 154 E C 0.939 177.453 176.600 -0.144 0.000 1.328 154 E CA 1.398 57.508 56.400 -0.484 0.000 0.712 154 E CB -1.205 28.141 29.700 -0.590 0.000 1.107 154 E HN 1.321 nan 8.360 nan 0.000 0.347 155 G N -0.310 108.440 108.800 -0.083 0.000 2.143 155 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.248 155 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.248 155 G C 0.044 174.949 174.900 0.009 0.000 0.991 155 G CA 0.715 45.798 45.100 -0.028 0.000 0.689 155 G HN 0.288 nan 8.290 nan 0.000 0.522 156 K N -0.178 120.246 120.400 0.040 0.000 2.502 156 K HA 0.432 4.751 4.320 -0.002 0.000 0.257 156 K C -3.036 173.606 176.600 0.070 0.000 0.938 156 K CA -2.091 54.223 56.287 0.045 0.000 0.819 156 K CB 2.970 35.485 32.500 0.025 0.000 1.333 156 K HN -0.117 nan 8.250 nan 0.000 0.434 157 P HA 0.108 nan 4.420 nan 0.000 0.271 157 P C -1.034 176.284 177.300 0.030 0.000 1.216 157 P CA 0.068 63.200 63.100 0.054 0.000 0.771 157 P CB 0.618 32.352 31.700 0.057 0.000 0.864 158 T N 3.210 117.775 114.554 0.018 0.000 2.881 158 T HA 0.379 4.728 4.350 -0.002 0.000 0.290 158 T C -0.591 174.060 174.700 -0.082 0.000 1.000 158 T CA -0.536 61.550 62.100 -0.023 0.000 0.978 158 T CB 0.875 69.745 68.868 0.004 0.000 0.997 158 T HN 0.129 nan 8.240 nan 0.000 0.443 159 L N 5.343 126.519 121.223 -0.079 0.000 2.367 159 L HA 0.656 4.995 4.340 -0.002 0.000 0.275 159 L C -0.341 176.463 176.870 -0.110 0.000 1.129 159 L CA 0.303 55.047 54.840 -0.159 0.000 0.839 159 L CB -0.060 41.913 42.059 -0.144 0.000 1.133 159 L HN 0.696 nan 8.230 nan 0.000 0.453 160 M N 4.725 124.247 119.600 -0.131 0.000 2.618 160 M HA 0.732 5.211 4.480 -0.002 0.000 0.281 160 M C -1.124 175.183 176.300 0.012 0.000 1.267 160 M CA -0.874 54.395 55.300 -0.052 0.000 0.845 160 M CB 2.317 34.916 32.600 -0.001 0.000 1.732 160 M HN 0.592 nan 8.290 nan 0.000 0.461 161 M N 0.458 120.038 119.600 -0.033 0.000 2.843 161 M HA 0.852 5.331 4.480 -0.002 0.000 0.273 161 M C -1.399 174.693 176.300 -0.347 0.000 1.286 161 M CA -0.617 54.636 55.300 -0.079 0.000 0.807 161 M CB 2.026 34.617 32.600 -0.013 0.000 1.684 161 M HN 0.746 nan 8.290 nan 0.000 0.458 162 R N 0.074 120.272 120.500 -0.503 0.000 2.668 162 R HA 0.889 5.228 4.340 -0.002 0.000 0.272 162 R C -2.001 174.242 176.300 -0.094 0.000 1.019 162 R CA -0.921 54.933 56.100 -0.410 0.000 0.894 162 R CB 1.267 31.202 30.300 -0.608 0.000 1.228 162 R HN 0.767 nan 8.270 nan 0.000 0.460 163 L N 1.505 122.690 121.223 -0.063 0.000 2.325 163 L HA 0.816 5.155 4.340 -0.002 0.000 0.278 163 L C -0.283 176.642 176.870 0.091 0.000 1.023 163 L CA -0.948 53.825 54.840 -0.112 0.000 0.811 163 L CB 2.039 43.814 42.059 -0.472 0.000 1.249 163 L HN 0.889 nan 8.230 nan 0.000 0.431 164 A N 1.913 124.584 122.820 -0.250 0.000 2.343 164 A HA 0.516 4.835 4.320 -0.002 0.000 0.316 164 A C -0.757 176.660 177.584 -0.279 0.000 1.104 164 A CA -0.633 51.186 52.037 -0.363 0.000 0.768 164 A CB 1.142 19.515 19.000 -1.045 0.000 1.213 164 A HN 0.664 nan 8.150 nan 0.000 0.456 165 N N 2.297 120.815 118.700 -0.303 0.000 2.475 165 N HA 0.145 4.884 4.740 -0.002 0.000 0.267 165 N C 0.258 175.597 175.510 -0.286 0.000 1.169 165 N CA -0.137 52.682 53.050 -0.386 0.000 0.947 165 N CB 0.533 38.579 38.487 -0.735 0.000 1.061 165 N HN 0.606 nan 8.380 nan 0.000 0.466 166 L N 2.287 123.396 121.223 -0.190 0.000 2.592 166 L HA 0.206 4.545 4.340 -0.002 0.000 0.227 166 L C 0.637 177.445 176.870 -0.104 0.000 1.127 166 L CA 0.267 55.017 54.840 -0.151 0.000 0.884 166 L CB 0.022 42.015 42.059 -0.110 0.000 1.065 166 L HN 0.411 nan 8.230 nan 0.000 0.457 167 R N -1.267 119.179 120.500 -0.090 0.000 2.888 167 R HA 0.339 4.678 4.340 -0.002 0.000 0.266 167 R C 0.616 176.862 176.300 -0.089 0.000 1.020 167 R CA -0.860 55.205 56.100 -0.058 0.000 0.963 167 R CB 1.489 31.796 30.300 0.011 0.000 1.197 167 R HN -0.203 nan 8.270 nan 0.000 0.481 168 I N 0.237 120.762 120.570 -0.075 0.000 2.394 168 I HA -0.086 4.083 4.170 -0.002 0.000 0.251 168 I C 0.329 176.392 176.117 -0.090 0.000 1.136 168 I CA 0.991 62.241 61.300 -0.083 0.000 1.425 168 I CB -0.625 37.337 38.000 -0.064 0.000 1.079 168 I HN 0.469 nan 8.210 nan 0.000 0.425 169 E N 1.842 122.004 120.200 -0.063 0.000 2.422 169 E HA 0.154 4.503 4.350 -0.002 0.000 0.260 169 E C -0.029 176.459 176.600 -0.186 0.000 1.108 169 E CA 0.113 56.474 56.400 -0.065 0.000 0.943 169 E CB 0.150 29.875 29.700 0.042 0.000 0.961 169 E HN 0.324 nan 8.360 nan 0.000 0.443 170 Q N 1.116 120.798 119.800 -0.197 0.000 2.257 170 Q HA 0.554 4.893 4.340 -0.002 0.000 0.262 170 Q C -0.287 175.560 176.000 -0.255 0.000 0.997 170 Q CA -0.676 54.992 55.803 -0.225 0.000 0.873 170 Q CB 1.770 30.434 28.738 -0.122 0.000 1.312 170 Q HN 0.438 nan 8.270 nan 0.000 0.450 171 I N 2.675 123.153 120.570 -0.154 0.000 2.378 171 I HA 0.390 4.559 4.170 -0.002 0.000 0.291 171 I C -0.077 176.128 176.117 0.147 0.000 0.992 171 I CA -1.003 60.309 61.300 0.021 0.000 1.154 171 I CB 1.161 39.315 38.000 0.256 0.000 1.315 171 I HN 0.556 nan 8.210 nan 0.000 0.448 172 I N 2.135 122.801 120.570 0.160 0.000 2.392 172 I HA 0.436 4.605 4.170 -0.002 0.000 0.295 172 I C 0.345 176.530 176.117 0.114 0.000 0.985 172 I CA -0.348 61.025 61.300 0.122 0.000 1.221 172 I CB 1.373 39.428 38.000 0.091 0.000 1.366 172 I HN 0.700 nan 8.210 nan 0.000 0.467 173 E N 2.667 122.905 120.200 0.062 0.000 2.297 173 E HA -0.235 4.114 4.350 -0.002 0.000 0.228 173 E C -0.062 176.566 176.600 0.047 0.000 1.213 173 E CA 0.392 56.816 56.400 0.039 0.000 0.712 173 E CB -0.673 29.047 29.700 0.033 0.000 1.202 173 E HN 0.880 nan 8.360 nan 0.000 0.376 174 A N 1.905 124.772 122.820 0.079 0.000 2.371 174 A HA 0.443 4.762 4.320 -0.002 0.000 0.257 174 A C 0.148 177.771 177.584 0.064 0.000 1.089 174 A CA 0.452 52.517 52.037 0.048 0.000 0.794 174 A CB 0.586 19.786 19.000 0.333 0.000 1.029 174 A HN 0.377 nan 8.150 nan 0.000 0.488 175 D N -1.041 119.316 120.400 -0.071 0.000 2.599 175 D HA 0.531 5.170 4.640 -0.002 0.000 0.252 175 D C -1.354 174.896 176.300 -0.082 0.000 1.232 175 D CA -0.532 53.520 54.000 0.086 0.000 0.819 175 D CB 1.399 42.215 40.800 0.028 0.000 1.401 175 D HN 0.678 nan 8.370 nan 0.000 0.429 176 V N 0.033 119.889 119.914 -0.096 0.000 2.925 176 V HA 0.500 4.619 4.120 -0.002 0.000 0.311 176 V C -1.637 174.322 176.094 -0.225 0.000 1.104 176 V CA -0.446 61.772 62.300 -0.136 0.000 0.954 176 V CB 2.072 33.715 31.823 -0.300 0.000 1.022 176 V HN 0.731 nan 8.190 nan 0.000 0.427 177 H N 5.536 124.626 119.070 0.033 0.000 2.489 177 H HA 0.483 5.038 4.556 -0.002 0.000 0.343 177 H C -1.247 174.123 175.328 0.069 0.000 1.086 177 H CA -0.614 55.466 56.048 0.054 0.000 1.198 177 H CB 2.236 32.038 29.762 0.067 0.000 1.490 177 H HN 0.392 nan 8.280 nan 0.000 0.504 178 L N 4.858 126.181 121.223 0.166 0.000 2.301 178 L HA 0.259 4.598 4.340 -0.002 0.000 0.278 178 L C -0.957 176.003 176.870 0.150 0.000 1.022 178 L CA -0.629 54.299 54.840 0.146 0.000 0.854 178 L CB 0.702 42.811 42.059 0.083 0.000 1.226 178 L HN 0.303 nan 8.230 nan 0.000 0.429 179 V N 5.873 125.880 119.914 0.155 0.000 2.384 179 V HA 0.354 4.473 4.120 -0.002 0.000 0.287 179 V C -0.132 175.963 176.094 0.002 0.000 1.020 179 V CA -0.829 61.532 62.300 0.101 0.000 0.850 179 V CB 1.670 33.561 31.823 0.114 0.000 0.987 179 V HN 0.625 nan 8.190 nan 0.000 0.436 180 L N 7.717 128.912 121.223 -0.045 0.000 2.319 180 L HA 0.588 4.927 4.340 -0.002 0.000 0.280 180 L C -0.384 176.297 176.870 -0.314 0.000 1.099 180 L CA 0.593 55.241 54.840 -0.320 0.000 0.828 180 L CB 1.161 43.086 42.059 -0.223 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.508 126.136 119.914 -0.477 0.000 2.495 181 V HA 0.789 4.908 4.120 -0.002 0.000 0.298 181 V C -0.124 175.783 176.094 -0.311 0.000 1.031 181 V CA -0.573 61.448 62.300 -0.466 0.000 0.871 181 V CB 1.460 32.855 31.823 -0.713 0.000 0.988 181 V HN 1.018 nan 8.190 nan 0.000 0.432 182 R N 1.994 122.388 120.500 -0.176 0.000 2.712 182 R HA 0.630 4.969 4.340 -0.002 0.000 0.272 182 R C -1.223 175.022 176.300 -0.091 0.000 1.032 182 R CA -0.726 55.306 56.100 -0.112 0.000 0.874 182 R CB 1.428 31.663 30.300 -0.108 0.000 1.256 182 R HN 0.440 nan 8.270 nan 0.000 0.468 183 S N 0.519 116.162 115.700 -0.096 0.000 2.565 183 S HA 0.300 4.769 4.470 -0.002 0.000 0.274 183 S C -0.660 173.800 174.600 -0.233 0.000 1.309 183 S CA -0.675 57.428 58.200 -0.161 0.000 1.043 183 S CB 0.837 63.971 63.200 -0.111 0.000 0.939 183 S HN 0.485 nan 8.310 nan 0.000 0.504 184 E N 0.933 120.847 120.200 -0.476 0.000 2.433 184 E HA 0.492 4.841 4.350 -0.002 0.000 0.273 184 E C -1.189 175.107 176.600 -0.507 0.000 0.950 184 E CA -0.915 55.189 56.400 -0.493 0.000 0.796 184 E CB 1.286 30.649 29.700 -0.561 0.000 1.330 184 E HN 0.269 nan 8.360 nan 0.000 0.455 185 I N 1.462 121.891 120.570 -0.235 0.000 2.406 185 I HA 0.186 4.355 4.170 -0.002 0.000 0.290 185 I C 0.464 176.621 176.117 0.067 0.000 0.999 185 I CA -0.462 60.795 61.300 -0.071 0.000 1.124 185 I CB 1.301 39.288 38.000 -0.021 0.000 1.289 185 I HN 0.397 nan 8.210 nan 0.000 0.441 186 S N 4.310 120.148 115.700 0.230 0.000 2.593 186 S HA 0.106 4.575 4.470 -0.002 0.000 0.269 186 S C 1.239 175.916 174.600 0.128 0.000 1.334 186 S CA 0.013 58.363 58.200 0.250 0.000 1.015 186 S CB 0.798 64.159 63.200 0.268 0.000 0.912 186 S HN 0.610 nan 8.310 nan 0.000 0.541 187 Q N 1.283 121.144 119.800 0.102 0.000 2.112 187 Q HA -0.189 4.150 4.340 -0.002 0.000 0.206 187 Q C 1.512 177.547 176.000 0.058 0.000 0.987 187 Q CA 2.053 57.896 55.803 0.067 0.000 0.858 187 Q CB -0.258 28.513 28.738 0.055 0.000 0.905 187 Q HN 0.728 nan 8.270 nan 0.000 0.420 188 E N -0.316 119.921 120.200 0.061 0.000 2.463 188 E HA -0.018 4.331 4.350 -0.002 0.000 0.201 188 E C 0.792 177.426 176.600 0.057 0.000 1.045 188 E CA 0.722 57.152 56.400 0.049 0.000 0.872 188 E CB -0.251 29.474 29.700 0.041 0.000 0.797 188 E HN 0.512 nan 8.360 nan 0.000 0.538 189 G N 1.287 110.131 108.800 0.074 0.000 2.225 189 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.264 189 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.264 189 G C 0.003 174.957 174.900 0.089 0.000 1.060 189 G CA 0.472 45.614 45.100 0.070 0.000 0.833 189 G HN 0.321 nan 8.290 nan 0.000 0.498 190 M N 0.431 120.118 119.600 0.144 0.000 2.144 190 M HA 0.640 5.119 4.480 -0.002 0.000 0.356 190 M C 0.156 176.615 176.300 0.264 0.000 1.217 190 M CA -0.778 54.633 55.300 0.185 0.000 1.087 190 M CB 1.648 34.361 32.600 0.188 0.000 1.609 190 M HN 0.332 nan 8.290 nan 0.000 0.467 191 V N 8.760 128.768 119.914 0.157 0.000 2.304 191 V HA 0.451 4.570 4.120 -0.002 0.000 0.262 191 V C -1.104 175.039 176.094 0.082 0.000 1.061 191 V CA -0.351 61.977 62.300 0.046 0.000 0.872 191 V CB -0.703 31.118 31.823 -0.003 0.000 1.077 191 V HN 0.831 nan 8.190 nan 0.000 0.480 192 F N 5.241 125.202 119.950 0.018 0.000 2.613 192 F HA 0.787 5.313 4.527 -0.000 0.000 0.342 192 F C -0.001 175.818 175.800 0.031 0.000 1.066 192 F CA -1.469 56.543 58.000 0.020 0.000 1.002 192 F CB 0.976 39.989 39.000 0.021 0.000 1.319 192 F HN 0.052 nan 8.300 nan 0.000 0.495 193 R N 2.146 122.794 120.500 0.247 0.000 2.221 193 R HA 0.402 4.741 4.340 -0.002 0.000 0.327 193 R C -0.713 175.832 176.300 0.409 0.000 1.033 193 R CA -0.484 55.720 56.100 0.174 0.000 0.887 193 R CB 1.354 31.743 30.300 0.148 0.000 1.057 193 R HN 0.817 nan 8.270 nan 0.000 0.455 194 R N 2.651 123.330 120.500 0.298 0.000 2.778 194 R HA 0.453 4.792 4.340 -0.002 0.000 0.277 194 R C -0.870 175.639 176.300 0.347 0.000 0.977 194 R CA -0.529 55.826 56.100 0.425 0.000 0.950 194 R CB 1.208 31.750 30.300 0.403 0.000 1.165 194 R HN 0.392 nan 8.270 nan 0.000 0.474 195 F N 1.886 121.803 119.950 -0.055 0.000 2.436 195 F HA 0.327 4.853 4.527 -0.000 0.000 0.340 195 F C -0.165 175.529 175.800 -0.176 0.000 1.113 195 F CA -0.852 57.110 58.000 -0.062 0.000 1.022 195 F CB 1.569 40.540 39.000 -0.048 0.000 1.128 195 F HN 0.487 nan 8.300 nan 0.000 0.466 196 H N 1.317 120.463 119.070 0.126 0.000 2.587 196 H HA 0.146 4.701 4.556 -0.002 0.000 0.325 196 H C -0.710 174.669 175.328 0.085 0.000 1.012 196 H CA -0.754 55.354 56.048 0.100 0.000 1.213 196 H CB 0.993 30.790 29.762 0.058 0.000 1.431 196 H HN 0.428 nan 8.280 nan 0.000 0.492 197 D N 3.293 123.810 120.400 0.194 0.000 2.390 197 D HA 0.070 4.709 4.640 -0.002 0.000 0.249 197 D C -0.441 175.949 176.300 0.150 0.000 1.144 197 D CA -0.045 54.059 54.000 0.174 0.000 0.880 197 D CB 0.847 41.758 40.800 0.183 0.000 1.182 197 D HN 0.463 nan 8.370 nan 0.000 0.451 198 L N 3.305 124.576 121.223 0.080 0.000 2.272 198 L HA 0.229 4.568 4.340 -0.002 0.000 0.289 198 L C 0.700 177.670 176.870 0.166 0.000 1.032 198 L CA -0.780 54.037 54.840 -0.038 0.000 0.810 198 L CB 1.461 43.208 42.059 -0.520 0.000 1.205 198 L HN 0.219 nan 8.230 nan 0.000 0.422 199 T N 4.710 119.456 114.554 0.320 0.000 2.871 199 T HA 0.214 4.563 4.350 -0.002 0.000 0.296 199 T C 0.207 175.083 174.700 0.293 0.000 0.998 199 T CA 0.032 62.287 62.100 0.259 0.000 1.162 199 T CB 0.057 69.051 68.868 0.210 0.000 0.947 199 T HN 0.280 nan 8.240 nan 0.000 0.536 200 L N 3.267 124.591 121.223 0.169 0.000 2.322 200 L HA 0.333 4.672 4.340 -0.002 0.000 0.279 200 L C 2.200 179.130 176.870 0.101 0.000 1.036 200 L CA -0.866 54.053 54.840 0.131 0.000 0.807 200 L CB 1.345 43.453 42.059 0.081 0.000 1.226 200 L HN 0.811 nan 8.230 nan 0.000 0.433 201 T N -0.420 114.181 114.554 0.078 0.000 2.881 201 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 201 T C 0.860 175.622 174.700 0.104 0.000 1.068 201 T CA 0.922 63.067 62.100 0.075 0.000 1.131 201 T CB -0.002 68.898 68.868 0.053 0.000 0.871 201 T HN 0.589 nan 8.240 nan 0.000 0.479 202 R N -0.182 120.408 120.500 0.151 0.000 2.531 202 R HA 0.433 4.772 4.340 -0.002 0.000 0.293 202 R C 0.170 176.683 176.300 0.355 0.000 1.124 202 R CA 0.098 56.330 56.100 0.219 0.000 0.945 202 R CB 1.467 31.905 30.300 0.231 0.000 1.195 202 R HN 0.117 nan 8.270 nan 0.000 0.433 203 S N 2.841 118.689 115.700 0.247 0.000 2.506 203 S HA 0.299 4.768 4.470 -0.002 0.000 0.219 203 S C 0.309 175.077 174.600 0.282 0.000 1.031 203 S CA -0.067 58.256 58.200 0.205 0.000 0.911 203 S CB 0.393 63.619 63.200 0.043 0.000 0.812 203 S HN 0.446 nan 8.310 nan 0.000 0.497 204 R N 1.862 122.474 120.500 0.186 0.000 2.532 204 R HA 0.515 4.854 4.340 -0.002 0.000 0.295 204 R C -1.173 175.051 176.300 -0.128 0.000 0.968 204 R CA -0.154 55.997 56.100 0.086 0.000 0.916 204 R CB 1.518 31.830 30.300 0.020 0.000 1.124 204 R HN 0.266 nan 8.270 nan 0.000 0.463 205 S N 3.981 119.523 115.700 -0.264 0.000 2.746 205 S HA 0.376 4.845 4.470 -0.002 0.000 0.273 205 S C -2.126 172.369 174.600 -0.175 0.000 1.172 205 S CA -1.403 56.522 58.200 -0.458 0.000 1.116 205 S CB 1.382 63.943 63.200 -1.064 0.000 1.057 205 S HN 0.283 nan 8.310 nan 0.000 0.483 206 P HA 0.131 nan 4.420 nan 0.000 0.220 206 P C -0.095 177.196 177.300 -0.014 0.000 1.148 206 P CA 0.956 64.030 63.100 -0.043 0.000 0.803 206 P CB 0.108 31.782 31.700 -0.043 0.000 0.782 207 I N -1.281 119.270 120.570 -0.031 0.000 2.623 207 I HA 0.192 4.361 4.170 -0.002 0.000 0.275 207 I C -0.650 175.495 176.117 0.046 0.000 1.108 207 I CA -1.021 60.282 61.300 0.005 0.000 1.120 207 I CB 0.764 38.749 38.000 -0.025 0.000 1.249 207 I HN -0.212 nan 8.210 nan 0.000 0.500 208 F N 5.523 125.440 119.950 -0.055 0.000 2.424 208 F HA 0.365 4.891 4.527 -0.002 0.000 0.356 208 F C 0.987 176.774 175.800 -0.022 0.000 1.110 208 F CA -0.253 57.734 58.000 -0.021 0.000 1.161 208 F CB 1.038 40.126 39.000 0.147 0.000 1.115 208 F HN 0.437 nan 8.300 nan 0.000 0.507 209 S N 4.185 119.632 115.700 -0.423 0.000 2.648 209 S HA 0.256 4.725 4.470 -0.002 0.000 0.270 209 S C 0.654 174.968 174.600 -0.478 0.000 1.082 209 S CA -0.012 57.922 58.200 -0.444 0.000 1.116 209 S CB 0.234 63.315 63.200 -0.198 0.000 1.040 209 S HN 0.577 nan 8.310 nan 0.000 0.572 210 L N -0.026 120.973 121.223 -0.373 0.000 3.383 210 L HA 0.565 4.904 4.340 -0.002 0.000 0.169 210 L C 0.494 177.311 176.870 -0.089 0.000 1.161 210 L CA -0.021 54.705 54.840 -0.190 0.000 0.847 210 L CB -0.137 41.957 42.059 0.058 0.000 1.514 210 L HN 0.224 nan 8.230 nan 0.000 0.582 211 S N -1.130 114.696 115.700 0.211 0.000 2.549 211 S HA 0.587 5.056 4.470 -0.002 0.000 0.280 211 S C -2.487 172.458 174.600 0.575 0.000 1.109 211 S CA -0.373 58.038 58.200 0.352 0.000 0.905 211 S CB 1.933 65.222 63.200 0.149 0.000 1.081 211 S HN 0.226 nan 8.310 nan 0.000 0.477 212 W N 3.492 124.951 121.300 0.266 0.000 2.830 212 W HA 0.530 5.190 4.660 -0.001 0.000 0.335 212 W C -1.439 175.061 176.519 -0.031 0.000 1.043 212 W CA -0.755 56.641 57.345 0.084 0.000 1.239 212 W CB 1.154 30.536 29.460 -0.130 0.000 1.378 212 W HN 0.533 nan 8.180 nan 0.000 0.456 213 T N 5.756 120.512 114.554 0.336 0.000 2.753 213 T HA 0.391 4.740 4.350 -0.002 0.000 0.297 213 T C -0.138 174.530 174.700 -0.054 0.000 0.981 213 T CA -0.300 61.797 62.100 -0.004 0.000 0.956 213 T CB 0.598 69.456 68.868 -0.017 0.000 0.936 213 T HN 0.171 nan 8.240 nan 0.000 0.463 214 V N 5.274 125.006 119.914 -0.303 0.000 2.607 214 V HA 0.534 4.653 4.120 -0.002 0.000 0.289 214 V C 0.129 176.137 176.094 -0.143 0.000 1.053 214 V CA -0.609 61.504 62.300 -0.310 0.000 0.996 214 V CB 0.927 32.454 31.823 -0.493 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.607 123.161 119.600 -0.077 0.000 2.386 215 M HA 0.425 4.904 4.480 -0.002 0.000 0.293 215 M C -1.160 175.159 176.300 0.031 0.000 1.120 215 M CA -0.527 54.735 55.300 -0.064 0.000 0.909 215 M CB 2.295 34.794 32.600 -0.169 0.000 1.661 215 M HN 0.818 nan 8.290 nan 0.000 0.452 216 H N 3.833 122.869 119.070 -0.056 0.000 2.725 216 H HA 0.468 5.023 4.556 -0.002 0.000 0.283 216 H C -2.656 172.669 175.328 -0.005 0.000 1.110 216 H CA -1.718 54.323 56.048 -0.012 0.000 1.289 216 H CB 1.073 30.837 29.762 0.002 0.000 1.400 216 H HN 0.219 nan 8.280 nan 0.000 0.493 217 P HA -0.062 nan 4.420 nan 0.000 0.264 217 P C -0.255 176.740 177.300 -0.508 0.000 1.179 217 P CA 0.540 63.480 63.100 -0.266 0.000 0.763 217 P CB 1.155 32.765 31.700 -0.150 0.000 0.806 218 I N 3.241 123.677 120.570 -0.222 0.000 2.328 218 I HA 0.267 4.436 4.170 -0.002 0.000 0.287 218 I C 0.580 176.702 176.117 0.007 0.000 1.012 218 I CA -0.317 60.930 61.300 -0.089 0.000 1.195 218 I CB 1.218 39.261 38.000 0.071 0.000 1.350 218 I HN 0.411 nan 8.210 nan 0.000 0.464 219 D N 3.440 123.794 120.400 -0.076 0.000 2.867 219 D HA 0.145 4.784 4.640 -0.002 0.000 0.308 219 D C 0.867 176.743 176.300 -0.706 0.000 1.202 219 D CA -0.546 53.261 54.000 -0.323 0.000 1.035 219 D CB 0.277 40.764 40.800 -0.522 0.000 1.427 219 D HN 0.507 nan 8.370 nan 0.000 0.570 220 H N -1.327 117.223 119.070 -0.866 0.000 2.541 220 H HA -0.038 4.517 4.556 -0.002 0.000 0.289 220 H C 0.541 175.652 175.328 -0.362 0.000 1.054 220 H CA 1.191 56.637 56.048 -1.003 0.000 1.250 220 H CB -0.453 28.907 29.762 -0.670 0.000 1.369 220 H HN 0.506 nan 8.280 nan 0.000 0.578 221 H N 0.245 119.223 119.070 -0.154 0.000 2.595 221 H HA 0.129 4.684 4.556 -0.002 0.000 0.265 221 H C 0.783 176.152 175.328 0.069 0.000 0.953 221 H CA -0.088 55.962 56.048 0.004 0.000 1.197 221 H CB 0.681 30.464 29.762 0.034 0.000 1.438 221 H HN 0.091 nan 8.280 nan 0.000 0.531 222 S N 1.754 117.565 115.700 0.185 0.000 2.510 222 S HA 0.026 4.495 4.470 -0.002 0.000 0.279 222 S C -1.687 173.064 174.600 0.252 0.000 1.284 222 S CA -1.458 56.928 58.200 0.309 0.000 1.059 222 S CB 0.722 64.144 63.200 0.370 0.000 0.901 222 S HN 0.099 nan 8.310 nan 0.000 0.491 223 P HA 0.003 nan 4.420 nan 0.000 0.231 223 P C 0.590 177.918 177.300 0.046 0.000 1.158 223 P CA 0.782 63.864 63.100 -0.030 0.000 0.763 223 P CB -0.224 31.247 31.700 -0.382 0.000 0.805 224 I N -6.895 113.784 120.570 0.181 0.000 3.877 224 I HA 0.265 4.434 4.170 -0.002 0.000 0.332 224 I C 0.026 176.286 176.117 0.238 0.000 1.525 224 I CA -1.011 60.411 61.300 0.203 0.000 1.146 224 I CB -0.579 37.570 38.000 0.247 0.000 1.137 224 I HN -0.255 nan 8.210 nan 0.000 0.424 225 Y N 3.225 123.595 120.300 0.116 0.000 2.610 225 Y HA 0.374 4.924 4.550 -0.001 0.000 0.332 225 Y C 1.502 177.458 175.900 0.092 0.000 1.201 225 Y CA 0.663 58.821 58.100 0.098 0.000 1.465 225 Y CB 0.588 39.103 38.460 0.091 0.000 1.283 225 Y HN 0.480 nan 8.280 nan 0.000 0.563 226 G N 4.415 112.819 108.800 -0.661 0.000 2.395 226 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.300 226 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.300 226 G C -0.298 174.510 174.900 -0.152 0.000 0.998 226 G CA 0.603 45.412 45.100 -0.485 0.000 1.046 226 G HN 0.763 nan 8.290 nan 0.000 0.513 227 E N 0.039 120.229 120.200 -0.016 0.000 2.187 227 E HA 0.663 5.012 4.350 -0.002 0.000 0.268 227 E C 0.936 177.582 176.600 0.077 0.000 0.896 227 E CA -0.028 56.408 56.400 0.061 0.000 0.766 227 E CB 1.114 30.906 29.700 0.153 0.000 1.142 227 E HN 0.371 nan 8.360 nan 0.000 0.408 228 T N 0.550 115.067 114.554 -0.062 0.000 2.867 228 T HA 0.175 4.524 4.350 -0.002 0.000 0.286 228 T C 0.925 175.466 174.700 -0.266 0.000 1.022 228 T CA -0.426 61.489 62.100 -0.308 0.000 0.933 228 T CB 0.532 69.210 68.868 -0.315 0.000 1.280 228 T HN 0.425 nan 8.240 nan 0.000 0.566 229 D N -0.367 119.688 120.400 -0.575 0.000 2.097 229 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 229 D C 1.886 178.140 176.300 -0.076 0.000 0.984 229 D CA 1.225 55.081 54.000 -0.240 0.000 0.826 229 D CB -0.234 40.314 40.800 -0.421 0.000 0.973 229 D HN 0.695 nan 8.370 nan 0.000 0.460 230 E N -0.485 119.636 120.200 -0.132 0.000 2.085 230 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 230 E C 1.977 178.557 176.600 -0.032 0.000 0.994 230 E CA 1.874 58.230 56.400 -0.073 0.000 0.801 230 E CB -0.023 29.625 29.700 -0.087 0.000 0.743 230 E HN 0.478 nan 8.360 nan 0.000 0.453 231 T N -0.550 113.988 114.554 -0.028 0.000 2.833 231 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 231 T C 2.092 176.815 174.700 0.039 0.000 1.054 231 T CA 0.732 62.834 62.100 0.004 0.000 1.135 231 T CB -0.321 68.551 68.868 0.006 0.000 0.869 231 T HN 0.088 nan 8.240 nan 0.000 0.466 232 L N 0.266 121.540 121.223 0.085 0.000 2.023 232 L HA 0.025 4.364 4.340 -0.002 0.000 0.205 232 L C 3.321 180.228 176.870 0.062 0.000 1.073 232 L CA 1.274 56.187 54.840 0.122 0.000 0.745 232 L CB -0.411 41.801 42.059 0.255 0.000 0.900 232 L HN 0.174 nan 8.230 nan 0.000 0.435 233 R N -0.000 120.524 120.500 0.041 0.000 2.117 233 R HA -0.197 4.142 4.340 -0.002 0.000 0.243 233 R C 1.950 178.241 176.300 -0.015 0.000 1.143 233 R CA 1.603 57.694 56.100 -0.015 0.000 0.968 233 R CB -0.594 29.693 30.300 -0.021 0.000 0.863 233 R HN 0.408 nan 8.270 nan 0.000 0.444 234 N N 0.301 119.003 118.700 0.004 0.000 2.309 234 N HA -0.087 4.652 4.740 -0.002 0.000 0.182 234 N C 1.239 176.762 175.510 0.022 0.000 1.018 234 N CA 1.518 54.573 53.050 0.009 0.000 0.876 234 N CB -0.019 38.468 38.487 0.000 0.000 0.972 234 N HN 0.218 nan 8.380 nan 0.000 0.434 235 S N -0.633 115.080 115.700 0.022 0.000 2.597 235 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 235 S C 0.243 174.887 174.600 0.072 0.000 0.955 235 S CA -0.370 57.840 58.200 0.017 0.000 0.933 235 S CB -0.334 62.859 63.200 -0.012 0.000 0.788 235 S HN 0.337 nan 8.310 nan 0.000 0.488 236 H N 2.762 121.809 119.070 -0.038 0.000 2.527 236 H HA -0.168 4.387 4.556 -0.001 0.000 0.321 236 H C -0.474 174.809 175.328 -0.075 0.000 1.092 236 H CA 0.727 56.750 56.048 -0.041 0.000 1.118 236 H CB -1.686 28.051 29.762 -0.042 0.000 1.536 236 H HN 0.692 nan 8.280 nan 0.000 0.407 237 S N 0.940 116.643 115.700 0.005 0.000 2.480 237 S HA 0.657 5.126 4.470 -0.002 0.000 0.286 237 S C 0.180 174.673 174.600 -0.177 0.000 1.180 237 S CA -0.838 57.295 58.200 -0.113 0.000 1.075 237 S CB 2.720 65.819 63.200 -0.169 0.000 0.996 237 S HN 0.472 nan 8.310 nan 0.000 0.487 238 E N 0.870 120.890 120.200 -0.299 0.000 2.316 238 E HA 0.617 4.966 4.350 -0.002 0.000 0.258 238 E C -1.500 174.761 176.600 -0.566 0.000 0.952 238 E CA -0.875 55.385 56.400 -0.233 0.000 0.818 238 E CB 1.165 30.810 29.700 -0.091 0.000 1.260 238 E HN 0.603 nan 8.360 nan 0.000 0.416 239 F N 1.124 121.079 119.950 0.008 0.000 2.507 239 F HA 0.340 4.865 4.527 -0.003 0.000 0.328 239 F C -0.810 175.001 175.800 0.018 0.000 1.136 239 F CA -0.919 57.100 58.000 0.031 0.000 0.930 239 F CB 1.257 40.317 39.000 0.099 0.000 1.166 239 F HN 0.148 nan 8.300 nan 0.000 0.436 240 L N 4.697 125.984 121.223 0.106 0.000 2.307 240 L HA 0.772 5.111 4.340 -0.002 0.000 0.284 240 L C -1.077 175.855 176.870 0.104 0.000 1.023 240 L CA -0.799 54.057 54.840 0.027 0.000 0.810 240 L CB 1.580 43.615 42.059 -0.040 0.000 1.231 240 L HN 0.364 nan 8.230 nan 0.000 0.423 241 V N 6.130 126.090 119.914 0.078 0.000 2.384 241 V HA 0.453 4.572 4.120 -0.002 0.000 0.287 241 V C -0.539 175.678 176.094 0.205 0.000 1.020 241 V CA -0.651 61.758 62.300 0.181 0.000 0.850 241 V CB 1.469 33.469 31.823 0.295 0.000 0.987 241 V HN 0.651 nan 8.190 nan 0.000 0.436 242 L N 6.327 127.702 121.223 0.253 0.000 2.305 242 L HA 0.691 5.030 4.340 -0.002 0.000 0.284 242 L C -1.066 176.016 176.870 0.353 0.000 1.013 242 L CA -0.211 54.801 54.840 0.286 0.000 0.819 242 L CB 1.205 43.378 42.059 0.190 0.000 1.227 242 L HN 0.546 nan 8.230 nan 0.000 0.417 243 F N 4.714 124.831 119.950 0.279 0.000 2.480 243 F HA 0.832 5.358 4.527 -0.002 0.000 0.329 243 F C -0.271 175.671 175.800 0.237 0.000 1.091 243 F CA 0.267 58.385 58.000 0.196 0.000 0.972 243 F CB 1.811 40.884 39.000 0.123 0.000 1.150 243 F HN 0.773 nan 8.300 nan 0.000 0.467 244 T N 1.975 115.968 114.554 -0.936 0.000 2.853 244 T HA 0.867 5.216 4.350 -0.002 0.000 0.311 244 T C -0.775 173.511 174.700 -0.690 0.000 1.307 244 T CA -0.316 61.477 62.100 -0.512 0.000 1.019 244 T CB 1.291 70.118 68.868 -0.069 0.000 1.264 244 T HN 1.406 nan 8.240 nan 0.000 0.497 245 G N 0.261 108.949 108.800 -0.186 0.000 2.368 245 G HA2 0.467 4.426 3.960 -0.002 0.000 0.293 245 G HA3 0.467 4.426 3.960 -0.002 0.000 0.293 245 G C -2.061 172.955 174.900 0.195 0.000 1.467 245 G CA -0.914 44.192 45.100 0.010 0.000 0.804 245 G HN 1.186 nan 8.290 nan 0.000 0.535 246 H N 0.315 119.461 119.070 0.128 0.000 2.640 246 H HA 0.510 5.065 4.556 -0.002 0.000 0.297 246 H C -0.313 175.125 175.328 0.183 0.000 1.073 246 H CA -0.514 55.628 56.048 0.157 0.000 1.305 246 H CB 0.535 30.361 29.762 0.107 0.000 1.404 246 H HN 0.452 nan 8.280 nan 0.000 0.459 247 H N 4.679 123.686 119.070 -0.105 0.000 2.668 247 H HA 0.037 4.592 4.556 -0.002 0.000 0.303 247 H C 0.700 175.979 175.328 -0.081 0.000 1.074 247 H CA 0.297 56.349 56.048 0.007 0.000 1.406 247 H CB 0.732 30.577 29.762 0.137 0.000 1.442 247 H HN 0.922 nan 8.280 nan 0.000 0.482 248 E N 3.437 123.719 120.200 0.136 0.000 2.085 248 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 248 E C 2.035 178.672 176.600 0.061 0.000 0.994 248 E CA 1.220 57.696 56.400 0.127 0.000 0.801 248 E CB 0.196 29.931 29.700 0.058 0.000 0.743 248 E HN 0.773 nan 8.360 nan 0.000 0.453 249 A N 0.820 123.685 122.820 0.074 0.000 1.896 249 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 249 A C 1.823 179.099 177.584 -0.513 0.000 1.206 249 A CA 1.808 53.588 52.037 -0.428 0.000 0.647 249 A CB -0.887 17.464 19.000 -1.081 0.000 0.828 249 A HN 0.302 nan 8.150 nan 0.000 0.455 250 F N -1.699 118.224 119.950 -0.045 0.000 2.749 250 F HA 0.478 5.004 4.527 -0.002 0.000 0.300 250 F C 1.499 177.278 175.800 -0.035 0.000 1.103 250 F CA 0.422 58.376 58.000 -0.078 0.000 1.342 250 F CB 0.073 38.986 39.000 -0.145 0.000 1.098 250 F HN 0.342 nan 8.300 nan 0.000 0.586 251 A N 1.194 124.063 122.820 0.082 0.000 2.745 251 A HA -0.256 4.063 4.320 -0.002 0.000 0.296 251 A C 0.228 177.833 177.584 0.034 0.000 1.500 251 A CA 1.321 53.438 52.037 0.132 0.000 0.766 251 A CB -2.067 17.043 19.000 0.184 0.000 1.030 251 A HN 0.596 nan 8.150 nan 0.000 0.489 252 Q N -0.596 119.039 119.800 -0.275 0.000 2.522 252 Q HA 0.371 4.710 4.340 -0.002 0.000 0.285 252 Q C -0.851 175.031 176.000 -0.196 0.000 0.982 252 Q CA -0.850 54.888 55.803 -0.108 0.000 0.805 252 Q CB 0.939 29.706 28.738 0.048 0.000 1.457 252 Q HN 0.615 nan 8.270 nan 0.000 0.394 253 N N 0.490 119.196 118.700 0.010 0.000 2.525 253 N HA 0.364 5.103 4.740 -0.002 0.000 0.271 253 N C -0.676 174.910 175.510 0.127 0.000 1.194 253 N CA 0.260 53.366 53.050 0.093 0.000 0.964 253 N CB 1.299 39.878 38.487 0.153 0.000 1.126 253 N HN 0.384 nan 8.380 nan 0.000 0.452 254 V N -0.669 119.365 119.914 0.199 0.000 2.962 254 V HA 0.621 4.740 4.120 -0.002 0.000 0.313 254 V C -0.438 175.842 176.094 0.311 0.000 1.099 254 V CA -0.879 61.555 62.300 0.225 0.000 0.971 254 V CB 2.110 34.125 31.823 0.320 0.000 1.028 254 V HN 0.844 nan 8.190 nan 0.000 0.430 255 H N 1.241 120.443 119.070 0.221 0.000 2.960 255 H HA 0.940 5.494 4.556 -0.002 0.000 0.338 255 H C -1.030 174.505 175.328 0.344 0.000 1.261 255 H CA -0.707 55.509 56.048 0.280 0.000 1.136 255 H CB 2.029 31.888 29.762 0.162 0.000 1.875 255 H HN 1.380 nan 8.280 nan 0.000 0.550 256 A N 1.731 124.857 122.820 0.510 0.000 2.540 256 A HA 0.579 4.898 4.320 -0.002 0.000 0.297 256 A C -0.960 176.944 177.584 0.535 0.000 1.056 256 A CA -0.963 51.346 52.037 0.454 0.000 0.700 256 A CB 1.814 21.134 19.000 0.535 0.000 1.280 256 A HN 0.902 nan 8.150 nan 0.000 0.398 257 R N 1.153 121.820 120.500 0.279 0.000 2.854 257 R HA 0.903 5.242 4.340 -0.002 0.000 0.271 257 R C -0.887 175.214 176.300 -0.332 0.000 0.996 257 R CA -0.794 55.350 56.100 0.072 0.000 0.961 257 R CB 1.643 31.995 30.300 0.088 0.000 1.182 257 R HN 0.811 nan 8.270 nan 0.000 0.479 258 H N -0.291 118.396 119.070 -0.638 0.000 3.037 258 H HA 0.717 5.272 4.556 -0.002 0.000 0.355 258 H C -1.882 173.122 175.328 -0.541 0.000 1.263 258 H CA -0.202 55.340 56.048 -0.843 0.000 1.129 258 H CB 2.473 31.252 29.762 -1.638 0.000 1.861 258 H HN 0.956 nan 8.280 nan 0.000 0.546 259 A N 2.442 124.669 122.820 -0.987 0.000 2.475 259 A HA 0.649 4.968 4.320 -0.002 0.000 0.301 259 A C -1.933 175.210 177.584 -0.734 0.000 1.059 259 A CA -0.510 51.163 52.037 -0.606 0.000 0.710 259 A CB 1.000 19.789 19.000 -0.351 0.000 1.288 259 A HN 0.562 nan 8.150 nan 0.000 0.408 260 Y N 0.686 120.958 120.300 -0.046 0.000 2.499 260 Y HA 0.553 5.102 4.550 -0.003 0.000 0.347 260 Y C 0.869 176.825 175.900 0.092 0.000 0.987 260 Y CA -0.498 57.622 58.100 0.032 0.000 1.044 260 Y CB 2.528 41.049 38.460 0.102 0.000 1.245 260 Y HN 0.798 nan 8.280 nan 0.000 0.461 261 S N -0.604 115.234 115.700 0.230 0.000 2.687 261 S HA 0.204 4.673 4.470 -0.002 0.000 0.283 261 S C 1.105 175.822 174.600 0.195 0.000 1.170 261 S CA -0.608 57.685 58.200 0.156 0.000 1.008 261 S CB 0.868 64.104 63.200 0.060 0.000 1.026 261 S HN 0.967 nan 8.310 nan 0.000 0.541 262 C N 0.254 119.653 119.300 0.164 0.000 2.385 262 C HA -0.158 4.301 4.460 -0.002 0.000 0.275 262 C C 2.010 177.088 174.990 0.146 0.000 1.199 262 C CA 1.152 60.290 59.018 0.199 0.000 1.782 262 C CB -1.657 26.162 27.740 0.132 0.000 2.068 262 C HN 0.953 nan 8.230 nan 0.000 0.471 263 D N 1.254 121.710 120.400 0.094 0.000 2.349 263 D HA -0.087 4.552 4.640 -0.002 0.000 0.224 263 D C 1.170 177.504 176.300 0.057 0.000 1.029 263 D CA 0.601 54.648 54.000 0.078 0.000 0.879 263 D CB -0.599 40.230 40.800 0.047 0.000 0.906 263 D HN 0.745 nan 8.370 nan 0.000 0.528 264 E N 0.651 120.881 120.200 0.050 0.000 2.465 264 E HA 0.200 4.549 4.350 -0.002 0.000 0.195 264 E C 0.477 176.998 176.600 -0.132 0.000 1.028 264 E CA -0.215 56.193 56.400 0.014 0.000 0.899 264 E CB 0.738 30.514 29.700 0.127 0.000 1.032 264 E HN 0.397 nan 8.360 nan 0.000 0.468 265 I N 2.222 122.698 120.570 -0.157 0.000 2.301 265 I HA 0.193 4.362 4.170 -0.002 0.000 0.292 265 I C 0.165 176.107 176.117 -0.291 0.000 1.046 265 I CA -0.463 60.618 61.300 -0.365 0.000 1.282 265 I CB 0.850 38.544 38.000 -0.510 0.000 1.409 265 I HN -0.084 nan 8.210 nan 0.000 0.484 266 I N 6.463 126.834 120.570 -0.332 0.000 2.269 266 I HA 0.112 4.281 4.170 -0.002 0.000 0.293 266 I C -0.538 175.442 176.117 -0.228 0.000 1.106 266 I CA -0.401 60.777 61.300 -0.203 0.000 1.248 266 I CB 0.132 37.989 38.000 -0.240 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.709 126.901 121.300 -0.180 0.000 2.264 267 W HA 0.329 4.988 4.660 -0.001 0.000 0.331 267 W C 1.526 177.926 176.519 -0.197 0.000 1.364 267 W CA 0.945 58.186 57.345 -0.174 0.000 1.253 267 W CB 0.092 29.475 29.460 -0.128 0.000 1.215 267 W HN 0.768 nan 8.180 nan 0.000 0.561 268 G N 1.630 110.408 108.800 -0.037 0.000 2.234 268 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 268 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 268 G C 0.703 175.377 174.900 -0.376 0.000 0.987 268 G CA -0.156 44.855 45.100 -0.148 0.000 0.625 268 G HN 1.024 nan 8.290 nan 0.000 0.532 269 G N -0.683 107.899 108.800 -0.364 0.000 2.664 269 G HA2 0.501 4.460 3.960 -0.002 0.000 0.242 269 G HA3 0.501 4.460 3.960 -0.002 0.000 0.242 269 G C -0.513 173.994 174.900 -0.656 0.000 1.225 269 G CA 0.163 45.012 45.100 -0.418 0.000 0.849 269 G HN 0.695 nan 8.290 nan 0.000 0.581 270 H N -1.001 117.956 119.070 -0.188 0.000 2.782 270 H HA 0.290 4.845 4.556 -0.001 0.000 0.347 270 H C -0.790 174.438 175.328 -0.166 0.000 1.038 270 H CA -0.618 55.350 56.048 -0.133 0.000 1.255 270 H CB 1.514 31.266 29.762 -0.016 0.000 1.623 270 H HN 0.396 nan 8.280 nan 0.000 0.525 271 F N 2.070 122.048 119.950 0.047 0.000 2.578 271 F HA 0.028 4.555 4.527 -0.001 0.000 0.376 271 F C 0.810 176.623 175.800 0.021 0.000 1.085 271 F CA -0.042 57.944 58.000 -0.024 0.000 1.260 271 F CB 0.376 39.321 39.000 -0.093 0.000 1.095 271 F HN 0.237 nan 8.300 nan 0.000 0.573 272 V N 2.527 122.554 119.914 0.189 0.000 3.503 272 V HA -0.084 4.035 4.120 -0.002 0.000 0.300 272 V C 0.121 176.287 176.094 0.120 0.000 1.099 272 V CA -0.029 62.347 62.300 0.128 0.000 1.117 272 V CB 1.007 32.886 31.823 0.093 0.000 1.122 272 V HN 0.639 nan 8.190 nan 0.000 0.476 273 D N -0.292 120.163 120.400 0.092 0.000 2.229 273 D HA 0.375 5.014 4.640 -0.002 0.000 0.249 273 D C 0.334 176.647 176.300 0.021 0.000 1.027 273 D CA -0.145 53.905 54.000 0.083 0.000 0.923 273 D CB 1.872 42.744 40.800 0.121 0.000 1.174 273 D HN 0.257 nan 8.370 nan 0.000 0.443 274 V N -0.122 119.743 119.914 -0.083 0.000 3.477 274 V HA 0.471 4.590 4.120 -0.002 0.000 0.297 274 V C 0.040 175.930 176.094 -0.340 0.000 1.433 274 V CA -0.346 61.820 62.300 -0.223 0.000 1.052 274 V CB -1.002 30.635 31.823 -0.310 0.000 0.895 274 V HN 0.256 nan 8.190 nan 0.000 0.438 275 F N 0.897 120.872 119.950 0.042 0.000 2.427 275 F HA 0.768 5.294 4.527 -0.001 0.000 0.346 275 F C 0.587 176.401 175.800 0.024 0.000 1.120 275 F CA -0.349 57.668 58.000 0.028 0.000 1.033 275 F CB 2.142 41.159 39.000 0.028 0.000 1.126 275 F HN -0.094 nan 8.300 nan 0.000 0.462 276 T N 0.910 115.584 114.554 0.200 0.000 2.901 276 T HA 0.499 4.848 4.350 -0.002 0.000 0.293 276 T C -0.770 173.985 174.700 0.090 0.000 1.084 276 T CA -0.825 61.340 62.100 0.109 0.000 1.008 276 T CB 1.932 70.840 68.868 0.067 0.000 1.170 276 T HN 0.381 nan 8.240 nan 0.000 0.509 277 T N 2.247 116.837 114.554 0.059 0.000 2.792 277 T HA 0.568 4.917 4.350 -0.002 0.000 0.280 277 T C 0.245 174.964 174.700 0.031 0.000 0.990 277 T CA -0.646 61.479 62.100 0.042 0.000 0.960 277 T CB 0.582 69.469 68.868 0.032 0.000 0.939 277 T HN 0.304 nan 8.240 nan 0.000 0.439 278 L N 4.310 125.549 121.223 0.026 0.000 2.475 278 L HA 0.237 4.576 4.340 -0.002 0.000 0.250 278 L C -0.672 176.207 176.870 0.015 0.000 1.224 278 L CA -1.922 52.929 54.840 0.019 0.000 0.821 278 L CB 0.336 42.405 42.059 0.015 0.000 1.141 278 L HN 0.414 nan 8.230 nan 0.000 0.494 279 P HA -0.192 nan 4.420 nan 0.000 0.217 279 P C 0.834 178.138 177.300 0.007 0.000 1.150 279 P CA 1.207 64.313 63.100 0.009 0.000 0.832 279 P CB 0.104 31.809 31.700 0.007 0.000 0.787 280 D N -0.352 120.052 120.400 0.007 0.000 2.263 280 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 280 D C 1.480 177.783 176.300 0.005 0.000 0.971 280 D CA 1.568 55.571 54.000 0.005 0.000 0.867 280 D CB -0.760 40.043 40.800 0.004 0.000 0.929 280 D HN 0.242 nan 8.370 nan 0.000 0.492 281 G N 0.293 109.098 108.800 0.007 0.000 2.141 281 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.242 281 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.242 281 G C 0.069 174.973 174.900 0.007 0.000 0.982 281 G CA 0.185 45.289 45.100 0.007 0.000 0.662 281 G HN 0.589 nan 8.290 nan 0.000 0.527 282 R N 0.309 120.814 120.500 0.009 0.000 2.312 282 R HA 0.732 5.071 4.340 -0.002 0.000 0.311 282 R C 0.334 176.646 176.300 0.019 0.000 1.004 282 R CA -0.999 55.106 56.100 0.009 0.000 0.902 282 R CB 1.517 31.821 30.300 0.006 0.000 1.073 282 R HN 0.106 nan 8.270 nan 0.000 0.457 283 R N 1.075 121.588 120.500 0.021 0.000 2.738 283 R HA 0.406 4.745 4.340 -0.002 0.000 0.268 283 R C -0.320 176.017 176.300 0.061 0.000 1.062 283 R CA 0.197 56.323 56.100 0.044 0.000 1.158 283 R CB 1.300 31.617 30.300 0.028 0.000 1.046 283 R HN 0.849 nan 8.270 nan 0.000 0.493 284 A N 1.518 124.401 122.820 0.105 0.000 2.602 284 A HA 0.548 4.867 4.320 -0.002 0.000 0.290 284 A C -1.861 175.794 177.584 0.118 0.000 1.114 284 A CA -0.677 51.412 52.037 0.086 0.000 0.683 284 A CB 1.626 20.654 19.000 0.046 0.000 1.281 284 A HN 0.452 nan 8.150 nan 0.000 0.416 285 L N 1.031 122.271 121.223 0.029 0.000 2.372 285 L HA 0.651 4.990 4.340 -0.002 0.000 0.274 285 L C -1.339 175.470 176.870 -0.101 0.000 0.988 285 L CA -0.144 54.646 54.840 -0.085 0.000 0.833 285 L CB 1.586 43.580 42.059 -0.108 0.000 1.236 285 L HN 0.662 nan 8.230 nan 0.000 0.410 286 D N 4.640 124.971 120.400 -0.115 0.000 2.373 286 D HA 0.256 4.895 4.640 -0.002 0.000 0.227 286 D C 0.415 176.671 176.300 -0.074 0.000 1.091 286 D CA -0.094 53.864 54.000 -0.070 0.000 0.840 286 D CB 1.008 41.788 40.800 -0.033 0.000 1.060 286 D HN 0.653 nan 8.370 nan 0.000 0.502 287 L N 3.001 124.180 121.223 -0.073 0.000 2.629 287 L HA 0.270 4.609 4.340 -0.002 0.000 0.230 287 L C 2.028 178.915 176.870 0.027 0.000 1.151 287 L CA -0.075 54.724 54.840 -0.068 0.000 0.924 287 L CB 0.356 42.315 42.059 -0.167 0.000 1.137 287 L HN 0.466 nan 8.230 nan 0.000 0.457 288 G N 0.221 109.044 108.800 0.038 0.000 2.426 288 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.214 288 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.214 288 G C 1.581 176.542 174.900 0.102 0.000 1.156 288 G CA -0.028 45.117 45.100 0.074 0.000 0.802 288 G HN 0.286 nan 8.290 nan 0.000 0.534 289 K N -0.190 120.257 120.400 0.077 0.000 2.365 289 K HA 0.058 4.377 4.320 -0.002 0.000 0.199 289 K C 1.925 178.584 176.600 0.097 0.000 1.045 289 K CA 0.162 56.496 56.287 0.079 0.000 0.962 289 K CB -0.207 32.321 32.500 0.047 0.000 0.759 289 K HN 0.262 nan 8.250 nan 0.000 0.469 290 F N 2.021 121.922 119.950 -0.082 0.000 2.115 290 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 290 F C 1.900 177.593 175.800 -0.179 0.000 1.092 290 F CA 1.751 59.632 58.000 -0.199 0.000 1.245 290 F CB -0.039 38.758 39.000 -0.339 0.000 0.995 290 F HN 0.192 nan 8.300 nan 0.000 0.481 291 H N -0.458 118.656 119.070 0.074 0.000 2.551 291 H HA 0.222 4.778 4.556 -0.001 0.000 0.271 291 H C 0.029 175.397 175.328 0.066 0.000 0.984 291 H CA 0.043 56.114 56.048 0.038 0.000 1.164 291 H CB -0.217 29.611 29.762 0.111 0.000 1.437 291 H HN 0.352 nan 8.280 nan 0.000 0.550 292 E N 1.330 121.621 120.200 0.152 0.000 2.229 292 E HA 0.320 4.669 4.350 -0.002 0.000 0.283 292 E C -0.271 176.373 176.600 0.073 0.000 1.030 292 E CA -0.271 56.194 56.400 0.108 0.000 0.836 292 E CB 1.487 31.242 29.700 0.092 0.000 1.068 292 E HN 0.196 nan 8.360 nan 0.000 0.401 293 I N 2.860 123.422 120.570 -0.012 0.000 2.410 293 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 293 I C 0.184 176.270 176.117 -0.053 0.000 1.009 293 I CA -0.874 60.347 61.300 -0.132 0.000 1.111 293 I CB 1.640 39.448 38.000 -0.321 0.000 1.262 293 I HN 0.503 nan 8.210 nan 0.000 0.443 294 A N 5.811 128.632 122.820 0.001 0.000 2.483 294 A HA 0.381 4.700 4.320 -0.002 0.000 0.238 294 A C -0.223 177.386 177.584 0.042 0.000 1.070 294 A CA 0.302 52.375 52.037 0.061 0.000 0.770 294 A CB 0.697 19.768 19.000 0.118 0.000 1.008 294 A HN 0.790 nan 8.150 nan 0.000 0.497 295 Q N -0.156 119.686 119.800 0.070 0.000 2.353 295 Q HA 0.289 4.628 4.340 -0.002 0.000 0.275 295 Q C -1.433 174.604 176.000 0.061 0.000 1.029 295 Q CA -0.657 55.151 55.803 0.007 0.000 0.848 295 Q CB 1.477 30.146 28.738 -0.114 0.000 1.390 295 Q HN 0.937 nan 8.270 nan 0.000 0.401 296 H N 3.665 122.699 119.070 -0.060 0.000 2.552 296 H HA 0.297 4.852 4.556 -0.002 0.000 0.311 296 H C -1.214 174.054 175.328 -0.100 0.000 1.071 296 H CA -0.037 56.011 56.048 0.000 0.000 1.307 296 H CB 0.583 30.365 29.762 0.033 0.000 1.416 296 H HN 0.659 nan 8.280 nan 0.000 0.464 297 H N 4.952 123.940 119.070 -0.135 0.000 2.488 297 H HA 0.068 4.622 4.556 -0.003 0.000 0.322 297 H C 0.070 175.380 175.328 -0.030 0.000 1.078 297 H CA -0.492 55.551 56.048 -0.008 0.000 1.260 297 H CB 1.324 31.060 29.762 -0.042 0.000 1.425 297 H HN 0.649 nan 8.280 nan 0.000 0.471 298 H N 2.818 122.005 119.070 0.195 0.000 2.539 298 H HA 0.113 4.668 4.556 -0.002 0.000 0.293 298 H C 0.837 176.227 175.328 0.103 0.000 1.156 298 H CA 1.017 57.183 56.048 0.196 0.000 1.012 298 H CB -0.907 29.003 29.762 0.247 0.000 1.600 298 H HN 1.106 nan 8.280 nan 0.000 0.538 299 H N 0.000 119.192 119.070 0.203 0.000 2.539 299 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 299 H CA 0.000 56.130 56.048 0.137 0.000 1.023 299 H CB 0.000 29.839 29.762 0.128 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496