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 2o5x_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKFLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FILKISRVEA EDLGVYFcFQ STHFFPTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.464 176.600 -0.226 0.000 1.382 1 E CA 0.000 56.218 56.400 -0.303 0.000 0.976 1 E CB 0.000 29.460 29.700 -0.400 0.000 0.812 2 L N 1.454 122.518 121.223 -0.264 0.000 2.467 2 L HA 0.642 4.982 4.340 0.001 0.000 0.270 2 L C -0.461 176.327 176.870 -0.138 0.000 1.205 2 L CA -0.403 54.326 54.840 -0.186 0.000 0.828 2 L CB 0.385 42.327 42.059 -0.195 0.000 1.101 2 L HN 0.228 nan 8.230 nan 0.000 0.479 3 V N 3.378 123.245 119.914 -0.078 0.000 2.398 3 V HA 0.449 4.569 4.120 0.001 0.000 0.286 3 V C 0.364 176.448 176.094 -0.016 0.000 1.026 3 V CA -0.575 61.703 62.300 -0.035 0.000 0.868 3 V CB 1.360 33.177 31.823 -0.010 0.000 0.982 3 V HN 0.767 nan 8.190 nan 0.000 0.443 4 M N 3.663 123.263 119.600 -0.000 0.000 2.113 4 M HA 0.378 4.859 4.480 0.001 0.000 0.352 4 M C -0.145 176.192 176.300 0.062 0.000 1.170 4 M CA 0.073 55.387 55.300 0.024 0.000 1.053 4 M CB 1.025 33.631 32.600 0.011 0.000 1.601 4 M HN 0.563 nan 8.290 nan 0.000 0.459 5 T N 4.020 118.617 114.554 0.071 0.000 2.772 5 T HA 0.402 4.752 4.350 0.001 0.000 0.288 5 T C 0.018 174.785 174.700 0.112 0.000 0.994 5 T CA -0.600 61.551 62.100 0.085 0.000 0.951 5 T CB 1.222 70.132 68.868 0.069 0.000 0.933 5 T HN 0.496 nan 8.240 nan 0.000 0.447 6 Q N 2.175 122.052 119.800 0.129 0.000 2.241 6 Q HA 0.600 4.941 4.340 0.001 0.000 0.254 6 Q C -0.036 176.043 176.000 0.132 0.000 0.917 6 Q CA -0.753 55.147 55.803 0.162 0.000 0.919 6 Q CB 1.513 30.364 28.738 0.189 0.000 1.237 6 Q HN 0.772 nan 8.270 nan 0.000 0.434 7 T N -0.747 113.888 114.554 0.136 0.000 2.912 7 T HA 0.627 4.977 4.350 0.001 0.000 0.299 7 T C -2.722 172.034 174.700 0.092 0.000 1.052 7 T CA -2.009 60.150 62.100 0.098 0.000 0.996 7 T CB 1.928 70.843 68.868 0.079 0.000 1.070 7 T HN 0.269 nan 8.240 nan 0.000 0.465 8 P HA 0.326 nan 4.420 nan 0.000 0.277 8 P C 0.529 177.869 177.300 0.066 0.000 1.271 8 P CA -0.709 62.426 63.100 0.059 0.000 0.795 8 P CB 0.793 32.519 31.700 0.045 0.000 1.101 9 L N -0.627 120.632 121.223 0.059 0.000 2.156 9 L HA 0.054 4.395 4.340 0.001 0.000 0.208 9 L C 1.073 177.976 176.870 0.054 0.000 1.095 9 L CA 1.730 56.604 54.840 0.057 0.000 0.770 9 L CB -1.247 40.843 42.059 0.053 0.000 0.914 9 L HN 0.329 nan 8.230 nan 0.000 0.439 10 S N -0.533 115.199 115.700 0.054 0.000 2.547 10 S HA 0.603 5.074 4.470 0.001 0.000 0.281 10 S C -1.097 173.536 174.600 0.055 0.000 1.118 10 S CA -0.504 57.731 58.200 0.059 0.000 0.947 10 S CB 2.700 65.936 63.200 0.060 0.000 1.053 10 S HN -0.050 nan 8.310 nan 0.000 0.482 11 L N 5.008 126.266 121.223 0.058 0.000 2.388 11 L HA 0.549 4.890 4.340 0.001 0.000 0.267 11 L C -2.724 174.174 176.870 0.047 0.000 0.995 11 L CA -1.946 52.919 54.840 0.041 0.000 0.864 11 L CB 1.293 43.363 42.059 0.020 0.000 1.216 11 L HN 0.304 nan 8.230 nan 0.000 0.430 12 P HA 0.339 nan 4.420 nan 0.000 0.280 12 P C -1.183 176.136 177.300 0.032 0.000 1.244 12 P CA -0.166 62.970 63.100 0.060 0.000 0.784 12 P CB 1.840 33.586 31.700 0.077 0.000 0.913 13 V N 2.391 122.318 119.914 0.023 0.000 2.808 13 V HA 0.244 4.364 4.120 0.001 0.000 0.308 13 V C 0.177 176.262 176.094 -0.015 0.000 1.099 13 V CA -0.562 61.734 62.300 -0.007 0.000 0.920 13 V CB 2.250 34.054 31.823 -0.032 0.000 1.014 13 V HN 0.473 nan 8.190 nan 0.000 0.425 14 S N 3.983 119.668 115.700 -0.025 0.000 2.592 14 S HA 0.505 4.975 4.470 0.001 0.000 0.271 14 S C -0.202 174.367 174.600 -0.051 0.000 1.326 14 S CA -0.549 57.627 58.200 -0.040 0.000 1.024 14 S CB 0.723 63.904 63.200 -0.033 0.000 0.921 14 S HN 0.453 nan 8.310 nan 0.000 0.527 15 L N 2.363 123.549 121.223 -0.061 0.000 2.525 15 L HA 0.245 4.586 4.340 0.001 0.000 0.278 15 L C 1.671 178.507 176.870 -0.056 0.000 1.218 15 L CA 1.554 56.358 54.840 -0.060 0.000 0.878 15 L CB -0.724 41.297 42.059 -0.063 0.000 1.127 15 L HN 1.073 nan 8.230 nan 0.000 0.492 16 G N 2.205 110.968 108.800 -0.061 0.000 2.225 16 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 16 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 16 G C 0.333 175.194 174.900 -0.065 0.000 0.988 16 G CA 0.202 45.266 45.100 -0.060 0.000 0.625 16 G HN 0.556 nan 8.290 nan 0.000 0.527 17 D N 0.136 120.496 120.400 -0.066 0.000 2.423 17 D HA 0.521 5.161 4.640 0.001 0.000 0.255 17 D C 0.555 176.801 176.300 -0.091 0.000 1.174 17 D CA -0.155 53.805 54.000 -0.067 0.000 1.008 17 D CB 0.578 41.346 40.800 -0.054 0.000 1.101 17 D HN 0.407 nan 8.370 nan 0.000 0.516 18 Q N -0.092 119.654 119.800 -0.091 0.000 2.241 18 Q HA 0.589 4.929 4.340 0.001 0.000 0.254 18 Q C -1.482 174.448 176.000 -0.117 0.000 0.917 18 Q CA -0.802 54.931 55.803 -0.117 0.000 0.919 18 Q CB 1.185 29.861 28.738 -0.102 0.000 1.237 18 Q HN 0.473 nan 8.270 nan 0.000 0.434 19 A N 2.869 125.595 122.820 -0.156 0.000 2.330 19 A HA 0.662 4.982 4.320 0.001 0.000 0.327 19 A C -0.942 176.536 177.584 -0.177 0.000 1.155 19 A CA -0.515 51.429 52.037 -0.154 0.000 0.803 19 A CB 1.841 20.728 19.000 -0.188 0.000 1.208 19 A HN 0.625 nan 8.150 nan 0.000 0.477 20 S N 1.255 116.873 115.700 -0.136 0.000 2.561 20 S HA 0.630 5.101 4.470 0.001 0.000 0.303 20 S C -0.769 173.769 174.600 -0.103 0.000 1.110 20 S CA -0.260 57.862 58.200 -0.131 0.000 1.034 20 S CB 0.547 63.698 63.200 -0.082 0.000 1.010 20 S HN 0.538 nan 8.310 nan 0.000 0.482 21 I N 2.427 122.917 120.570 -0.134 0.000 2.406 21 I HA 0.426 4.596 4.170 0.001 0.000 0.290 21 I C 0.064 176.242 176.117 0.101 0.000 0.999 21 I CA -0.448 60.831 61.300 -0.034 0.000 1.124 21 I CB 2.051 39.995 38.000 -0.094 0.000 1.289 21 I HN 0.471 nan 8.210 nan 0.000 0.441 22 S N 5.305 121.122 115.700 0.196 0.000 2.525 22 S HA 0.555 5.026 4.470 0.001 0.000 0.290 22 S C -0.933 173.888 174.600 0.367 0.000 1.152 22 S CA -0.430 57.926 58.200 0.259 0.000 1.072 22 S CB 1.281 64.569 63.200 0.147 0.000 1.027 22 S HN 0.772 nan 8.310 nan 0.000 0.500 23 c N 6.184 125.032 118.600 0.414 0.000 2.431 23 c HA 0.741 5.311 4.570 0.001 0.000 0.321 23 c C -0.616 173.637 174.090 0.273 0.000 1.202 23 c CA -0.637 55.873 56.329 0.301 0.000 1.398 23 c CB 0.485 43.095 42.510 0.167 0.000 2.047 23 c HN 1.055 nan 8.230 nan 0.000 0.465 24 R N 4.046 124.654 120.500 0.179 0.000 2.561 24 R HA 0.674 5.014 4.340 0.001 0.000 0.297 24 R C -0.413 175.955 176.300 0.114 0.000 0.969 24 R CA 0.025 56.212 56.100 0.145 0.000 0.879 24 R CB 1.925 32.279 30.300 0.090 0.000 1.178 24 R HN 0.925 nan 8.270 nan 0.000 0.445 25 S N 1.401 117.175 115.700 0.124 0.000 2.593 25 S HA 0.173 4.644 4.470 0.001 0.000 0.297 25 S C 0.889 175.511 174.600 0.037 0.000 1.112 25 S CA -0.550 57.692 58.200 0.070 0.000 1.043 25 S CB 1.859 65.114 63.200 0.092 0.000 1.054 25 S HN 0.693 nan 8.310 nan 0.000 0.516 26 S N 0.714 116.413 115.700 -0.001 0.000 2.489 26 S HA 0.008 4.478 4.470 0.001 0.000 0.228 26 S C 1.182 175.763 174.600 -0.031 0.000 0.995 26 S CA 0.621 58.810 58.200 -0.018 0.000 0.934 26 S CB -0.601 62.578 63.200 -0.036 0.000 0.771 26 S HN 1.090 nan 8.310 nan 0.000 0.522 27 S N 1.008 116.727 115.700 0.032 0.000 2.590 27 S HA 0.063 4.533 4.470 0.001 0.000 0.281 27 S C 1.011 175.632 174.600 0.036 0.000 1.068 27 S CA 0.127 58.350 58.200 0.037 0.000 1.193 27 S CB -0.908 62.316 63.200 0.041 0.000 1.040 27 S HN 0.567 nan 8.310 nan 0.000 0.544 28 N N 2.231 120.960 118.700 0.048 0.000 2.521 28 N HA 0.343 5.083 4.740 0.001 0.000 0.188 28 N C 1.362 176.892 175.510 0.032 0.000 1.146 28 N CA 1.171 54.252 53.050 0.052 0.000 0.893 28 N CB -0.262 38.276 38.487 0.086 0.000 0.975 28 N HN 0.764 nan 8.380 nan 0.000 0.451 29 G N -1.128 107.678 108.800 0.011 0.000 2.234 29 G HA2 -0.273 3.687 3.960 0.001 0.000 0.235 29 G HA3 -0.273 3.687 3.960 0.001 0.000 0.235 29 G C -0.250 174.617 174.900 -0.054 0.000 0.997 29 G CA -0.074 45.020 45.100 -0.009 0.000 0.623 29 G HN 0.459 nan 8.290 nan 0.000 0.514 30 N N 0.875 119.508 118.700 -0.112 0.000 2.515 30 N HA 0.509 5.249 4.740 0.001 0.000 0.279 30 N C -0.608 174.649 175.510 -0.420 0.000 1.164 30 N CA 0.473 53.338 53.050 -0.310 0.000 0.982 30 N CB 1.141 39.304 38.487 -0.541 0.000 1.170 30 N HN 0.131 nan 8.380 nan 0.000 0.474 31 T N 2.232 116.521 114.554 -0.442 0.000 2.842 31 T HA 0.246 4.596 4.350 0.001 0.000 0.308 31 T C -0.359 174.044 174.700 -0.494 0.000 1.041 31 T CA -0.343 61.549 62.100 -0.347 0.000 0.964 31 T CB -0.225 68.590 68.868 -0.089 0.000 0.972 31 T HN 0.246 nan 8.240 nan 0.000 0.460 32 Y N 3.672 123.847 120.300 -0.209 0.000 2.735 32 Y HA 0.358 4.909 4.550 0.001 0.000 0.354 32 Y C 0.263 175.748 175.900 -0.693 0.000 1.288 32 Y CA -0.948 56.945 58.100 -0.345 0.000 1.836 32 Y CB 0.058 38.421 38.460 -0.162 0.000 1.920 32 Y HN 0.342 nan 8.280 nan 0.000 0.438 33 L N 4.022 124.832 121.223 -0.689 0.000 2.325 33 L HA 0.514 4.854 4.340 0.001 0.000 0.281 33 L C -1.153 175.349 176.870 -0.613 0.000 1.004 33 L CA -0.300 54.079 54.840 -0.768 0.000 0.823 33 L CB 0.812 42.245 42.059 -1.044 0.000 1.236 33 L HN 0.423 nan 8.230 nan 0.000 0.415 34 H N 3.033 122.056 119.070 -0.079 0.000 2.834 34 H HA 0.459 5.015 4.556 0.001 0.000 0.369 34 H C -1.534 173.760 175.328 -0.057 0.000 1.174 34 H CA -0.450 55.666 56.048 0.114 0.000 1.165 34 H CB 1.613 31.598 29.762 0.371 0.000 1.820 34 H HN 0.583 nan 8.280 nan 0.000 0.558 35 W N 0.513 121.923 121.300 0.183 0.000 2.819 35 W HA 0.480 5.141 4.660 0.001 0.000 0.337 35 W C -1.126 175.359 176.519 -0.057 0.000 1.077 35 W CA -0.507 56.955 57.345 0.194 0.000 1.226 35 W CB 1.250 30.831 29.460 0.201 0.000 1.419 35 W HN 0.358 nan 8.180 nan 0.000 0.502 36 Y N 2.404 123.093 120.300 0.647 0.000 2.499 36 Y HA 0.651 5.201 4.550 0.001 0.000 0.347 36 Y C -0.593 175.528 175.900 0.369 0.000 0.987 36 Y CA -1.386 56.980 58.100 0.444 0.000 1.044 36 Y CB 1.860 40.539 38.460 0.365 0.000 1.245 36 Y HN 0.197 nan 8.280 nan 0.000 0.461 37 L N 2.839 124.229 121.223 0.278 0.000 2.362 37 L HA 0.556 4.896 4.340 0.001 0.000 0.275 37 L C -1.052 175.843 176.870 0.042 0.000 0.998 37 L CA -0.622 54.177 54.840 -0.068 0.000 0.820 37 L CB 1.927 43.773 42.059 -0.355 0.000 1.270 37 L HN 0.735 nan 8.230 nan 0.000 0.415 38 Q N 4.226 124.059 119.800 0.055 0.000 2.341 38 Q HA 0.431 4.772 4.340 0.001 0.000 0.268 38 Q C -1.147 174.856 176.000 0.005 0.000 1.013 38 Q CA -0.643 55.205 55.803 0.075 0.000 0.798 38 Q CB 1.157 30.006 28.738 0.184 0.000 1.253 38 Q HN 0.695 nan 8.270 nan 0.000 0.457 39 K N 3.890 124.284 120.400 -0.010 0.000 2.126 39 K HA 0.382 4.703 4.320 0.001 0.000 0.257 39 K C -2.339 174.267 176.600 0.010 0.000 1.007 39 K CA -1.888 54.394 56.287 -0.009 0.000 0.928 39 K CB 0.477 32.974 32.500 -0.004 0.000 1.013 39 K HN 0.474 nan 8.250 nan 0.000 0.473 40 P HA -0.095 nan 4.420 nan 0.000 0.261 40 P C 0.591 177.900 177.300 0.015 0.000 1.183 40 P CA 0.900 64.013 63.100 0.022 0.000 0.761 40 P CB 0.305 32.019 31.700 0.023 0.000 0.785 41 G N 2.139 110.948 108.800 0.015 0.000 2.199 41 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 41 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 41 G C 0.098 174.998 174.900 -0.001 0.000 0.982 41 G CA -0.132 44.971 45.100 0.007 0.000 0.632 41 G HN 0.584 nan 8.290 nan 0.000 0.529 42 Q N 0.166 119.966 119.800 -0.000 0.000 2.306 42 Q HA 0.652 4.992 4.340 0.001 0.000 0.269 42 Q C 0.055 176.045 176.000 -0.017 0.000 1.053 42 Q CA -0.457 55.343 55.803 -0.005 0.000 0.879 42 Q CB 1.472 30.212 28.738 0.003 0.000 1.344 42 Q HN 0.259 nan 8.270 nan 0.000 0.464 43 S N 2.118 117.804 115.700 -0.024 0.000 2.568 43 S HA 0.158 4.629 4.470 0.001 0.000 0.282 43 S C -2.253 172.331 174.600 -0.027 0.000 1.338 43 S CA -0.881 57.292 58.200 -0.044 0.000 1.045 43 S CB -0.074 63.102 63.200 -0.041 0.000 0.873 43 S HN 0.338 nan 8.310 nan 0.000 0.516 44 P HA 0.167 nan 4.420 nan 0.000 0.268 44 P C -0.546 176.803 177.300 0.080 0.000 1.208 44 P CA -0.078 63.023 63.100 0.002 0.000 0.777 44 P CB 0.426 32.051 31.700 -0.124 0.000 0.875 45 K N 1.892 122.397 120.400 0.174 0.000 2.378 45 K HA 0.388 4.708 4.320 0.001 0.000 0.252 45 K C -0.744 176.050 176.600 0.324 0.000 0.931 45 K CA -0.801 55.603 56.287 0.196 0.000 0.794 45 K CB 1.301 33.871 32.500 0.116 0.000 1.181 45 K HN 0.321 nan 8.250 nan 0.000 0.425 46 F N 3.149 123.109 119.950 0.016 0.000 2.504 46 F HA 0.035 4.563 4.527 0.001 0.000 0.369 46 F C 0.698 176.403 175.800 -0.159 0.000 1.082 46 F CA -0.412 57.408 58.000 -0.299 0.000 1.216 46 F CB 0.408 38.992 39.000 -0.693 0.000 1.108 46 F HN 0.464 nan 8.300 nan 0.000 0.554 47 L N 5.546 126.675 121.223 -0.156 0.000 2.614 47 L HA 0.410 4.751 4.340 0.001 0.000 0.185 47 L C -0.406 176.357 176.870 -0.177 0.000 1.098 47 L CA 0.648 55.407 54.840 -0.134 0.000 0.852 47 L CB 0.203 42.242 42.059 -0.033 0.000 1.213 47 L HN 0.336 nan 8.230 nan 0.000 0.491 48 I N 0.197 120.705 120.570 -0.103 0.000 2.533 48 I HA 0.270 4.440 4.170 0.001 0.000 0.290 48 I C -1.130 175.052 176.117 0.108 0.000 1.056 48 I CA -0.693 60.606 61.300 -0.003 0.000 1.057 48 I CB 1.462 39.597 38.000 0.226 0.000 1.240 48 I HN 0.131 nan 8.210 nan 0.000 0.423 49 Y N 3.596 123.911 120.300 0.025 0.000 2.487 49 Y HA 0.555 5.105 4.550 0.001 0.000 0.337 49 Y C 0.446 176.567 175.900 0.368 0.000 1.076 49 Y CA -1.592 56.736 58.100 0.381 0.000 1.115 49 Y CB 0.921 39.543 38.460 0.269 0.000 1.235 49 Y HN 0.527 nan 8.280 nan 0.000 0.468 50 K N 2.496 123.236 120.400 0.567 0.000 3.278 50 K HA -0.232 4.088 4.320 0.001 0.000 0.270 50 K C 0.330 176.953 176.600 0.039 0.000 0.955 50 K CA 0.855 57.243 56.287 0.169 0.000 0.723 50 K CB -1.926 30.698 32.500 0.207 0.000 1.382 50 K HN 0.987 nan 8.250 nan 0.000 0.461 51 V N -3.150 116.801 119.914 0.060 0.000 0.466 51 V HA -0.423 3.697 4.120 0.001 0.000 0.092 51 V C 1.201 177.394 176.094 0.165 0.000 2.464 51 V CA 2.548 64.937 62.300 0.148 0.000 3.676 51 V CB -1.446 30.488 31.823 0.185 0.000 0.954 51 V HN 0.847 nan 8.190 nan 0.000 1.001 52 S N -1.219 114.499 115.700 0.031 0.000 2.847 52 S HA 0.320 4.790 4.470 0.001 0.000 0.254 52 S C -0.002 174.514 174.600 -0.139 0.000 1.039 52 S CA -0.069 58.121 58.200 -0.016 0.000 1.113 52 S CB 0.200 63.402 63.200 0.003 0.000 1.092 52 S HN 0.686 nan 8.310 nan 0.000 0.620 53 N N 2.350 120.848 118.700 -0.338 0.000 2.419 53 N HA 0.341 5.081 4.740 0.001 0.000 0.277 53 N C -0.808 174.384 175.510 -0.529 0.000 1.006 53 N CA -0.382 52.313 53.050 -0.592 0.000 0.923 53 N CB 1.421 39.155 38.487 -1.255 0.000 1.140 53 N HN 0.265 nan 8.380 nan 0.000 0.488 54 R N 1.168 121.534 120.500 -0.224 0.000 2.438 54 R HA 0.149 4.489 4.340 0.001 0.000 0.287 54 R C 0.201 176.536 176.300 0.058 0.000 1.077 54 R CA -0.346 55.707 56.100 -0.077 0.000 1.034 54 R CB 0.515 30.803 30.300 -0.021 0.000 0.993 54 R HN 0.434 nan 8.270 nan 0.000 0.459 55 F N 1.471 121.342 119.950 -0.131 0.000 2.440 55 F HA 0.035 4.563 4.527 0.001 0.000 0.323 55 F C 0.747 176.523 175.800 -0.041 0.000 1.192 55 F CA -0.069 57.857 58.000 -0.124 0.000 1.252 55 F CB 0.890 39.581 39.000 -0.515 0.000 1.214 55 F HN 0.354 nan 8.300 nan 0.000 0.578 56 S N 2.256 117.355 115.700 -1.001 0.000 2.563 56 S HA 0.345 4.816 4.470 0.001 0.000 0.294 56 S C 0.955 175.248 174.600 -0.512 0.000 1.279 56 S CA 0.985 58.769 58.200 -0.695 0.000 1.069 56 S CB -0.562 62.213 63.200 -0.709 0.000 0.828 56 S HN 1.600 nan 8.310 nan 0.000 0.497 57 G N 2.909 111.571 108.800 -0.231 0.000 2.199 57 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 57 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 57 G C 0.132 175.003 174.900 -0.049 0.000 0.982 57 G CA 0.065 45.095 45.100 -0.116 0.000 0.632 57 G HN 0.927 nan 8.290 nan 0.000 0.529 58 V N 3.144 123.027 119.914 -0.053 0.000 2.508 58 V HA 0.390 4.511 4.120 0.001 0.000 0.281 58 V C -1.140 174.992 176.094 0.064 0.000 1.041 58 V CA -1.106 61.179 62.300 -0.025 0.000 1.016 58 V CB 1.095 32.876 31.823 -0.071 0.000 0.984 58 V HN 0.180 nan 8.190 nan 0.000 0.478 59 P HA 0.078 nan 4.420 nan 0.000 0.268 59 P C 0.378 177.801 177.300 0.206 0.000 1.208 59 P CA -0.167 63.051 63.100 0.198 0.000 0.777 59 P CB 0.502 32.366 31.700 0.273 0.000 0.875 60 D N 1.987 122.444 120.400 0.095 0.000 2.228 60 D HA -0.193 4.448 4.640 0.001 0.000 0.203 60 D C 1.676 177.990 176.300 0.023 0.000 0.988 60 D CA 1.164 55.194 54.000 0.050 0.000 0.864 60 D CB -0.349 40.459 40.800 0.014 0.000 0.928 60 D HN 0.571 nan 8.370 nan 0.000 0.469 61 R N 0.163 120.657 120.500 -0.010 0.000 2.241 61 R HA -0.057 4.284 4.340 0.001 0.000 0.224 61 R C 0.159 176.280 176.300 -0.297 0.000 1.101 61 R CA 0.369 56.368 56.100 -0.168 0.000 0.995 61 R CB -0.493 29.663 30.300 -0.240 0.000 0.870 61 R HN 0.020 nan 8.270 nan 0.000 0.463 62 F N 2.002 121.918 119.950 -0.057 0.000 2.410 62 F HA 0.301 4.828 4.527 0.001 0.000 0.349 62 F C 0.250 175.991 175.800 -0.098 0.000 1.117 62 F CA -0.400 57.549 58.000 -0.085 0.000 1.104 62 F CB 1.709 40.681 39.000 -0.048 0.000 1.122 62 F HN 0.070 nan 8.300 nan 0.000 0.483 63 S N 1.485 117.189 115.700 0.007 0.000 2.546 63 S HA 0.893 5.364 4.470 0.001 0.000 0.274 63 S C -0.646 173.908 174.600 -0.077 0.000 1.121 63 S CA -0.908 57.277 58.200 -0.026 0.000 0.887 63 S CB 1.686 64.862 63.200 -0.040 0.000 1.094 63 S HN 0.877 nan 8.310 nan 0.000 0.474 64 G N 0.637 109.414 108.800 -0.038 0.000 2.448 64 G HA2 0.744 4.704 3.960 0.001 0.000 0.324 64 G HA3 0.744 4.704 3.960 0.001 0.000 0.324 64 G C -0.540 174.407 174.900 0.078 0.000 1.203 64 G CA -0.518 44.586 45.100 0.007 0.000 0.954 64 G HN 1.494 nan 8.290 nan 0.000 0.480 65 S N -0.724 115.061 115.700 0.141 0.000 2.705 65 S HA 0.971 5.442 4.470 0.001 0.000 0.280 65 S C -0.019 174.706 174.600 0.208 0.000 1.174 65 S CA -0.091 58.188 58.200 0.131 0.000 0.823 65 S CB 1.653 64.880 63.200 0.045 0.000 1.162 65 S HN 2.553 nan 8.310 nan 0.000 0.487 66 G N -0.159 108.685 108.800 0.074 0.000 2.371 66 G HA2 0.466 4.426 3.960 0.001 0.000 0.663 66 G HA3 0.466 4.426 3.960 0.001 0.000 0.663 66 G C -0.676 174.083 174.900 -0.234 0.000 1.311 66 G CA -0.015 44.991 45.100 -0.157 0.000 0.985 66 G HN 2.264 nan 8.290 nan 0.000 0.566 67 S N -1.464 113.890 115.700 -0.575 0.000 2.588 67 S HA 0.951 5.421 4.470 0.001 0.000 0.269 67 S C 1.109 175.436 174.600 -0.455 0.000 1.157 67 S CA 0.666 58.663 58.200 -0.340 0.000 0.824 67 S CB 1.306 64.441 63.200 -0.108 0.000 1.126 67 S HN 3.018 nan 8.310 nan 0.000 0.464 68 G N 1.682 110.436 108.800 -0.076 0.000 2.846 68 G HA2 -0.394 3.567 3.960 0.001 0.000 0.317 68 G HA3 -0.394 3.567 3.960 0.001 0.000 0.317 68 G C 1.012 175.946 174.900 0.058 0.000 1.210 68 G CA 1.897 46.996 45.100 -0.001 0.000 0.972 68 G HN 2.237 nan 8.290 nan 0.000 0.567 69 T N -1.895 112.615 114.554 -0.072 0.000 3.001 69 T HA 0.466 4.817 4.350 0.001 0.000 0.251 69 T C 0.179 174.836 174.700 -0.072 0.000 1.040 69 T CA 1.201 63.322 62.100 0.036 0.000 0.985 69 T CB 0.490 69.373 68.868 0.026 0.000 1.011 69 T HN 0.455 nan 8.240 nan 0.000 0.509 70 D N 0.620 120.752 120.400 -0.447 0.000 2.391 70 D HA 0.639 5.279 4.640 0.001 0.000 0.245 70 D C -1.317 174.555 176.300 -0.714 0.000 1.069 70 D CA -0.316 53.478 54.000 -0.343 0.000 0.831 70 D CB 1.216 41.907 40.800 -0.182 0.000 1.204 70 D HN 0.209 nan 8.370 nan 0.000 0.503 71 F N 1.212 121.240 119.950 0.129 0.000 2.588 71 F HA 0.622 5.150 4.527 0.001 0.000 0.314 71 F C -0.282 175.700 175.800 0.304 0.000 1.069 71 F CA -0.941 57.189 58.000 0.217 0.000 0.931 71 F CB 1.663 40.813 39.000 0.250 0.000 1.260 71 F HN 0.068 nan 8.300 nan 0.000 0.465 72 I N 3.016 123.850 120.570 0.440 0.000 2.656 72 I HA 0.355 4.525 4.170 0.001 0.000 0.292 72 I C -1.666 174.449 176.117 -0.005 0.000 1.144 72 I CA -0.919 60.505 61.300 0.206 0.000 1.038 72 I CB 2.451 40.490 38.000 0.065 0.000 1.244 72 I HN 0.336 nan 8.210 nan 0.000 0.420 73 L N 6.901 127.871 121.223 -0.422 0.000 2.296 73 L HA 0.525 4.866 4.340 0.001 0.000 0.286 73 L C -0.866 175.751 176.870 -0.422 0.000 1.023 73 L CA 0.026 54.424 54.840 -0.737 0.000 0.812 73 L CB 0.868 41.981 42.059 -1.576 0.000 1.223 73 L HN 0.455 nan 8.230 nan 0.000 0.421 74 K N 6.367 126.588 120.400 -0.298 0.000 2.292 74 K HA 0.577 4.897 4.320 0.001 0.000 0.257 74 K C -1.254 175.171 176.600 -0.292 0.000 0.940 74 K CA -0.555 55.584 56.287 -0.247 0.000 0.811 74 K CB 2.035 34.435 32.500 -0.168 0.000 1.120 74 K HN 0.568 nan 8.250 nan 0.000 0.428 75 I N 2.622 122.983 120.570 -0.348 0.000 2.390 75 I HA 0.096 4.267 4.170 0.001 0.000 0.283 75 I C 0.405 176.314 176.117 -0.346 0.000 1.016 75 I CA -0.572 60.433 61.300 -0.492 0.000 1.151 75 I CB 1.537 39.189 38.000 -0.581 0.000 1.293 75 I HN 0.581 nan 8.210 nan 0.000 0.458 76 S N 4.945 120.466 115.700 -0.300 0.000 2.632 76 S HA 0.463 4.934 4.470 0.001 0.000 0.267 76 S C 0.474 174.950 174.600 -0.206 0.000 1.276 76 S CA -0.714 57.362 58.200 -0.206 0.000 0.998 76 S CB 0.713 63.822 63.200 -0.153 0.000 0.953 76 S HN 0.716 nan 8.310 nan 0.000 0.547 77 R N -0.441 119.972 120.500 -0.145 0.000 3.092 77 R HA -0.109 4.231 4.340 0.001 0.000 0.245 77 R C -0.615 175.603 176.300 -0.137 0.000 0.881 77 R CA 0.249 56.278 56.100 -0.119 0.000 0.614 77 R CB -2.360 27.881 30.300 -0.099 0.000 1.128 77 R HN 0.491 nan 8.270 nan 0.000 0.483 78 V N 1.408 121.240 119.914 -0.137 0.000 2.788 78 V HA -0.063 4.058 4.120 0.001 0.000 0.307 78 V C 1.160 177.207 176.094 -0.079 0.000 1.069 78 V CA 0.850 63.072 62.300 -0.129 0.000 1.173 78 V CB 0.938 32.697 31.823 -0.106 0.000 0.925 78 V HN 0.376 nan 8.190 nan 0.000 0.492 79 E N 2.235 122.404 120.200 -0.051 0.000 2.281 79 E HA 0.590 4.940 4.350 0.001 0.000 0.262 79 E C 0.838 177.441 176.600 0.004 0.000 0.933 79 E CA -0.299 56.090 56.400 -0.019 0.000 0.809 79 E CB 1.764 31.465 29.700 0.001 0.000 1.242 79 E HN 0.644 nan 8.360 nan 0.000 0.418 80 A N 1.592 124.408 122.820 -0.006 0.000 1.978 80 A HA -0.241 4.079 4.320 0.001 0.000 0.220 80 A C 1.716 179.310 177.584 0.018 0.000 1.170 80 A CA 2.007 54.037 52.037 -0.011 0.000 0.636 80 A CB -0.685 18.296 19.000 -0.032 0.000 0.810 80 A HN 0.740 nan 8.150 nan 0.000 0.448 81 E N -0.544 119.681 120.200 0.041 0.000 2.427 81 E HA -0.109 4.242 4.350 0.001 0.000 0.196 81 E C 0.259 176.931 176.600 0.119 0.000 1.028 81 E CA 0.781 57.220 56.400 0.065 0.000 0.864 81 E CB -0.233 29.507 29.700 0.067 0.000 0.813 81 E HN 0.437 nan 8.360 nan 0.000 0.514 82 D N 1.018 121.512 120.400 0.157 0.000 2.363 82 D HA -0.004 4.636 4.640 0.001 0.000 0.220 82 D C 0.580 177.045 176.300 0.276 0.000 0.994 82 D CA 0.127 54.300 54.000 0.287 0.000 0.890 82 D CB -0.115 40.842 40.800 0.262 0.000 0.906 82 D HN 0.188 nan 8.370 nan 0.000 0.530 83 L N 0.576 121.891 121.223 0.152 0.000 2.559 83 L HA 0.286 4.626 4.340 0.001 0.000 0.282 83 L C 0.793 177.712 176.870 0.081 0.000 1.232 83 L CA 1.129 56.040 54.840 0.118 0.000 0.885 83 L CB 0.136 42.225 42.059 0.050 0.000 1.131 83 L HN 0.218 nan 8.230 nan 0.000 0.498 84 G N 2.824 111.671 108.800 0.078 0.000 2.352 84 G HA2 0.259 4.220 3.960 0.001 0.000 0.283 84 G HA3 0.259 4.220 3.960 0.001 0.000 0.283 84 G C -1.860 173.019 174.900 -0.035 0.000 1.308 84 G CA -0.426 44.662 45.100 -0.020 0.000 0.892 84 G HN 0.567 nan 8.290 nan 0.000 0.504 85 V N 0.818 120.662 119.914 -0.116 0.000 2.370 85 V HA 0.567 4.688 4.120 0.001 0.000 0.283 85 V C -0.930 174.986 176.094 -0.297 0.000 1.023 85 V CA -0.603 61.598 62.300 -0.164 0.000 0.857 85 V CB 0.939 32.642 31.823 -0.199 0.000 0.985 85 V HN 0.561 nan 8.190 nan 0.000 0.443 86 Y N 4.467 124.701 120.300 -0.110 0.000 2.320 86 Y HA 0.639 5.190 4.550 0.001 0.000 0.334 86 Y C -0.270 175.669 175.900 0.065 0.000 1.055 86 Y CA -0.484 57.693 58.100 0.128 0.000 1.143 86 Y CB 1.300 39.888 38.460 0.213 0.000 1.193 86 Y HN 0.506 nan 8.280 nan 0.000 0.477 87 F N 2.204 122.504 119.950 0.583 0.000 2.529 87 F HA 0.479 5.007 4.527 0.001 0.000 0.320 87 F C -0.007 176.084 175.800 0.485 0.000 1.118 87 F CA -1.226 57.072 58.000 0.496 0.000 0.915 87 F CB 1.012 40.262 39.000 0.417 0.000 1.161 87 F HN 0.542 nan 8.300 nan 0.000 0.445 88 c N 1.444 120.178 118.600 0.222 0.000 2.500 88 c HA 0.781 5.351 4.570 0.001 0.000 0.367 88 c C -0.560 173.619 174.090 0.149 0.000 1.283 88 c CA -1.058 55.061 56.329 -0.350 0.000 2.456 88 c CB 0.736 42.639 42.510 -1.012 0.000 2.457 88 c HN 0.789 nan 8.230 nan 0.000 0.632 89 F N 2.222 122.052 119.950 -0.200 0.000 2.623 89 F HA 0.518 5.046 4.527 0.001 0.000 0.323 89 F C -0.912 174.731 175.800 -0.261 0.000 1.158 89 F CA -0.407 57.456 58.000 -0.228 0.000 1.030 89 F CB 1.283 40.191 39.000 -0.154 0.000 1.280 89 F HN 0.890 nan 8.300 nan 0.000 0.474 90 Q N 2.766 122.002 119.800 -0.941 0.000 2.309 90 Q HA 0.650 4.991 4.340 0.001 0.000 0.264 90 Q C -0.903 174.527 176.000 -0.951 0.000 1.008 90 Q CA -0.189 55.155 55.803 -0.764 0.000 0.853 90 Q CB 1.954 30.416 28.738 -0.459 0.000 1.314 90 Q HN 0.525 nan 8.270 nan 0.000 0.448 91 S N 0.150 115.525 115.700 -0.541 0.000 2.900 91 S HA 0.121 4.592 4.470 0.001 0.000 0.253 91 S C 0.615 175.092 174.600 -0.205 0.000 1.029 91 S CA 0.006 57.997 58.200 -0.348 0.000 1.096 91 S CB 0.096 63.209 63.200 -0.145 0.000 1.067 91 S HN 0.618 nan 8.310 nan 0.000 0.610 92 T N 2.331 116.790 114.554 -0.158 0.000 2.684 92 T HA -0.045 4.306 4.350 0.001 0.000 0.267 92 T C 0.400 174.896 174.700 -0.339 0.000 1.036 92 T CA 1.328 63.327 62.100 -0.169 0.000 1.148 92 T CB -0.312 68.407 68.868 -0.248 0.000 0.863 92 T HN 0.574 nan 8.240 nan 0.000 0.436 93 H N -0.782 118.239 119.070 -0.083 0.000 2.529 93 H HA 0.338 4.894 4.556 0.001 0.000 0.348 93 H C -0.823 174.464 175.328 -0.069 0.000 1.152 93 H CA -1.326 54.685 56.048 -0.060 0.000 1.202 93 H CB 0.884 30.584 29.762 -0.103 0.000 1.562 93 H HN 0.139 nan 8.280 nan 0.000 0.515 94 F N 4.182 124.145 119.950 0.021 0.000 2.504 94 F HA 0.125 4.652 4.527 0.001 0.000 0.369 94 F C -0.565 175.158 175.800 -0.129 0.000 1.082 94 F CA -0.686 57.322 58.000 0.014 0.000 1.216 94 F CB -0.172 38.864 39.000 0.059 0.000 1.108 94 F HN 0.337 nan 8.300 nan 0.000 0.554 95 F N 5.036 124.453 119.950 -0.888 0.000 2.432 95 F HA 0.729 5.256 4.527 0.001 0.000 0.329 95 F C -2.724 172.814 175.800 -0.437 0.000 1.076 95 F CA -3.890 53.494 58.000 -1.026 0.000 1.018 95 F CB -0.483 37.744 39.000 -1.289 0.000 1.201 95 F HN 0.266 nan 8.300 nan 0.000 0.489 96 P HA 0.075 nan 4.420 nan 0.000 0.266 96 P C -0.450 176.742 177.300 -0.180 0.000 1.186 96 P CA 0.353 63.283 63.100 -0.284 0.000 0.767 96 P CB 0.659 32.277 31.700 -0.136 0.000 0.820 97 T N 2.363 116.660 114.554 -0.429 0.000 2.923 97 T HA 0.600 4.951 4.350 0.001 0.000 0.311 97 T C -1.300 173.289 174.700 -0.185 0.000 1.183 97 T CA -0.540 61.472 62.100 -0.148 0.000 1.020 97 T CB 0.253 69.071 68.868 -0.084 0.000 1.165 97 T HN -0.045 nan 8.240 nan 0.000 0.482 98 F N 1.714 121.772 119.950 0.180 0.000 2.379 98 F HA 0.629 5.157 4.527 0.001 0.000 0.332 98 F C 1.449 177.347 175.800 0.163 0.000 1.096 98 F CA -0.056 58.084 58.000 0.233 0.000 1.105 98 F CB 1.107 40.203 39.000 0.160 0.000 1.189 98 F HN 0.706 nan 8.300 nan 0.000 0.515 99 G N 0.395 109.425 108.800 0.384 0.000 2.653 99 G HA2 0.354 4.315 3.960 0.001 0.000 0.265 99 G HA3 0.354 4.315 3.960 0.001 0.000 0.265 99 G C 1.001 176.137 174.900 0.393 0.000 1.237 99 G CA -0.255 45.019 45.100 0.290 0.000 0.946 99 G HN 0.912 nan 8.290 nan 0.000 0.522 100 G N -1.594 107.368 108.800 0.270 0.000 2.744 100 G HA2 0.479 4.440 3.960 0.001 0.000 0.211 100 G HA3 0.479 4.440 3.960 0.001 0.000 0.211 100 G C 0.952 175.970 174.900 0.196 0.000 1.143 100 G CA 0.945 46.194 45.100 0.248 0.000 0.788 100 G HN 1.965 nan 8.290 nan 0.000 0.534 101 G N -1.708 107.132 108.800 0.066 0.000 2.719 101 G HA2 0.146 4.106 3.960 0.001 0.000 0.686 101 G HA3 0.146 4.106 3.960 0.001 0.000 0.686 101 G C -0.605 174.219 174.900 -0.125 0.000 1.201 101 G CA -0.368 44.481 45.100 -0.418 0.000 0.768 101 G HN 0.596 nan 8.290 nan 0.000 0.629 102 T N 1.881 116.387 114.554 -0.081 0.000 2.840 102 T HA 0.484 4.835 4.350 0.001 0.000 0.287 102 T C 0.193 174.934 174.700 0.068 0.000 0.991 102 T CA -0.627 61.502 62.100 0.048 0.000 0.964 102 T CB 1.588 70.535 68.868 0.132 0.000 0.954 102 T HN 0.685 nan 8.240 nan 0.000 0.438 103 K N 3.647 124.081 120.400 0.056 0.000 2.310 103 K HA 0.353 4.673 4.320 0.001 0.000 0.290 103 K C -0.490 176.185 176.600 0.125 0.000 1.077 103 K CA -0.644 55.693 56.287 0.083 0.000 0.922 103 K CB 0.305 32.843 32.500 0.063 0.000 1.057 103 K HN 0.400 nan 8.250 nan 0.000 0.479 104 L N 4.886 126.225 121.223 0.194 0.000 2.278 104 L HA 0.185 4.526 4.340 0.001 0.000 0.287 104 L C -0.772 176.179 176.870 0.135 0.000 1.072 104 L CA 0.429 55.372 54.840 0.172 0.000 0.819 104 L CB 0.713 42.936 42.059 0.274 0.000 1.176 104 L HN 0.609 nan 8.230 nan 0.000 0.435 105 E N 5.507 125.771 120.200 0.106 0.000 2.191 105 E HA 0.440 4.790 4.350 0.001 0.000 0.274 105 E C -0.958 175.695 176.600 0.088 0.000 0.948 105 E CA -0.861 55.607 56.400 0.113 0.000 0.802 105 E CB 2.010 31.794 29.700 0.140 0.000 1.137 105 E HN 0.398 nan 8.360 nan 0.000 0.397 106 I N 2.569 123.181 120.570 0.069 0.000 2.331 106 I HA 0.198 4.369 4.170 0.001 0.000 0.292 106 I C 0.157 176.274 176.117 0.000 0.000 0.998 106 I CA -0.576 60.729 61.300 0.008 0.000 1.267 106 I CB 0.763 38.733 38.000 -0.049 0.000 1.386 106 I HN 0.356 nan 8.210 nan 0.000 0.476 107 K N 7.227 127.617 120.400 -0.017 0.000 2.201 107 K HA 0.603 4.923 4.320 0.001 0.000 0.278 107 K C -0.096 176.364 176.600 -0.232 0.000 1.027 107 K CA -0.601 55.664 56.287 -0.036 0.000 0.909 107 K CB 1.669 34.201 32.500 0.054 0.000 1.062 107 K HN 0.646 nan 8.250 nan 0.000 0.465 108 R N -0.822 119.357 120.500 -0.536 0.000 2.906 108 R HA 0.372 4.712 4.340 0.001 0.000 0.258 108 R C -0.673 175.442 176.300 -0.308 0.000 1.156 108 R CA -1.020 54.821 56.100 -0.432 0.000 0.996 108 R CB 0.163 30.160 30.300 -0.505 0.000 1.259 108 R HN 0.544 nan 8.270 nan 0.000 0.462 109 T N -1.200 113.274 114.554 -0.134 0.000 2.898 109 T HA 0.200 4.550 4.350 0.001 0.000 0.301 109 T C 0.656 175.441 174.700 0.142 0.000 1.049 109 T CA -0.794 61.316 62.100 0.018 0.000 1.095 109 T CB 1.164 70.045 68.868 0.021 0.000 0.976 109 T HN 0.497 nan 8.240 nan 0.000 0.539 110 V N 1.290 121.344 119.914 0.232 0.000 2.814 110 V HA 0.434 4.555 4.120 0.001 0.000 0.307 110 V C 0.219 176.475 176.094 0.270 0.000 1.089 110 V CA 0.380 62.875 62.300 0.325 0.000 1.212 110 V CB -0.302 31.648 31.823 0.211 0.000 0.912 110 V HN 1.380 nan 8.190 nan 0.000 0.497 111 A N 6.069 129.100 122.820 0.352 0.000 2.398 111 A HA 0.876 5.197 4.320 0.001 0.000 0.301 111 A C -0.174 177.572 177.584 0.270 0.000 1.041 111 A CA -0.209 51.981 52.037 0.255 0.000 0.711 111 A CB 1.490 20.621 19.000 0.219 0.000 1.240 111 A HN 2.026 nan 8.150 nan 0.000 0.420 112 A N 3.726 126.650 122.820 0.173 0.000 2.388 112 A HA 0.723 5.043 4.320 0.001 0.000 0.257 112 A C -2.315 175.286 177.584 0.028 0.000 1.095 112 A CA -1.336 50.757 52.037 0.092 0.000 0.791 112 A CB -0.346 18.698 19.000 0.072 0.000 1.029 112 A HN 0.582 nan 8.150 nan 0.000 0.489 113 P HA 0.181 nan 4.420 nan 0.000 0.271 113 P C -0.469 176.810 177.300 -0.034 0.000 1.218 113 P CA -0.051 63.031 63.100 -0.031 0.000 0.780 113 P CB 0.770 32.299 31.700 -0.286 0.000 0.901 114 S N 0.852 116.567 115.700 0.025 0.000 2.525 114 S HA 0.391 4.862 4.470 0.001 0.000 0.278 114 S C 0.103 174.566 174.600 -0.228 0.000 1.234 114 S CA -0.595 57.533 58.200 -0.119 0.000 1.058 114 S CB 0.698 63.878 63.200 -0.034 0.000 0.983 114 S HN 0.202 nan 8.310 nan 0.000 0.495 115 V N 3.810 123.433 119.914 -0.485 0.000 2.513 115 V HA 0.633 4.753 4.120 0.001 0.000 0.299 115 V C -0.996 174.714 176.094 -0.640 0.000 1.035 115 V CA -0.570 61.512 62.300 -0.363 0.000 0.889 115 V CB 1.023 32.693 31.823 -0.254 0.000 0.988 115 V HN 0.794 nan 8.190 nan 0.000 0.440 116 F N 3.726 123.625 119.950 -0.085 0.000 2.588 116 F HA 0.668 5.196 4.527 0.001 0.000 0.310 116 F C -0.288 175.355 175.800 -0.262 0.000 1.082 116 F CA -0.586 57.286 58.000 -0.214 0.000 0.929 116 F CB 2.021 40.858 39.000 -0.272 0.000 1.254 116 F HN 0.311 nan 8.300 nan 0.000 0.455 117 I N 2.227 122.698 120.570 -0.164 0.000 2.569 117 I HA 0.587 4.757 4.170 0.001 0.000 0.296 117 I C -1.741 174.208 176.117 -0.280 0.000 1.028 117 I CA -0.702 60.572 61.300 -0.043 0.000 1.082 117 I CB 1.447 39.568 38.000 0.202 0.000 1.264 117 I HN 0.448 nan 8.210 nan 0.000 0.429 118 F N 7.223 127.292 119.950 0.198 0.000 2.477 118 F HA 0.548 5.076 4.527 0.001 0.000 0.335 118 F C -2.279 173.469 175.800 -0.087 0.000 1.130 118 F CA -2.303 55.710 58.000 0.022 0.000 0.948 118 F CB 1.255 40.271 39.000 0.028 0.000 1.154 118 F HN 0.247 nan 8.300 nan 0.000 0.439 119 P HA 0.194 nan 4.420 nan 0.000 0.272 119 P C -2.548 174.640 177.300 -0.188 0.000 1.240 119 P CA -1.186 61.612 63.100 -0.503 0.000 0.791 119 P CB -0.010 31.191 31.700 -0.832 0.000 0.978 120 P HA 0.019 nan 4.420 nan 0.000 0.268 120 P C -0.034 177.166 177.300 -0.166 0.000 1.208 120 P CA 0.163 63.113 63.100 -0.251 0.000 0.777 120 P CB 0.106 31.519 31.700 -0.478 0.000 0.875 121 S N 0.716 116.342 115.700 -0.125 0.000 2.603 121 S HA 0.122 4.592 4.470 0.001 0.000 0.268 121 S C 0.803 175.359 174.600 -0.073 0.000 1.317 121 S CA -0.382 57.768 58.200 -0.084 0.000 1.012 121 S CB 0.485 63.641 63.200 -0.073 0.000 0.926 121 S HN 0.355 nan 8.310 nan 0.000 0.539 122 D N 0.875 121.249 120.400 -0.043 0.000 2.178 122 D HA -0.121 4.519 4.640 0.001 0.000 0.201 122 D C 1.662 177.944 176.300 -0.029 0.000 0.980 122 D CA 1.239 55.224 54.000 -0.025 0.000 0.842 122 D CB -0.192 40.603 40.800 -0.008 0.000 0.948 122 D HN 0.850 nan 8.370 nan 0.000 0.472 123 E N 0.779 120.958 120.200 -0.035 0.000 2.058 123 E HA -0.232 4.119 4.350 0.001 0.000 0.194 123 E C 2.075 178.650 176.600 -0.042 0.000 0.997 123 E CA 0.983 57.363 56.400 -0.034 0.000 0.801 123 E CB 0.075 29.753 29.700 -0.036 0.000 0.746 123 E HN 0.244 nan 8.360 nan 0.000 0.450 124 Q N -0.128 119.637 119.800 -0.059 0.000 2.050 124 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 124 Q C 2.254 178.214 176.000 -0.067 0.000 0.980 124 Q CA 1.059 56.820 55.803 -0.070 0.000 0.840 124 Q CB 0.002 28.681 28.738 -0.098 0.000 0.898 124 Q HN 0.231 nan 8.270 nan 0.000 0.424 125 L N 1.653 122.833 121.223 -0.071 0.000 2.013 125 L HA -0.239 4.101 4.340 0.001 0.000 0.212 125 L C 2.313 179.173 176.870 -0.017 0.000 1.073 125 L CA 2.304 57.117 54.840 -0.046 0.000 0.753 125 L CB -0.953 41.094 42.059 -0.020 0.000 0.890 125 L HN 0.372 nan 8.230 nan 0.000 0.432 126 K N -1.067 119.324 120.400 -0.015 0.000 2.442 126 K HA -0.075 4.246 4.320 0.001 0.000 0.198 126 K C 1.744 178.337 176.600 -0.011 0.000 1.042 126 K CA 1.282 57.565 56.287 -0.007 0.000 0.958 126 K CB -0.427 32.070 32.500 -0.005 0.000 0.766 126 K HN 0.352 nan 8.250 nan 0.000 0.474 127 S N -0.491 115.197 115.700 -0.020 0.000 2.558 127 S HA 0.204 4.675 4.470 0.001 0.000 0.217 127 S C 1.452 176.041 174.600 -0.017 0.000 0.975 127 S CA 0.143 58.331 58.200 -0.020 0.000 0.912 127 S CB 0.059 63.243 63.200 -0.027 0.000 0.776 127 S HN 0.643 nan 8.310 nan 0.000 0.526 128 G N -0.301 108.490 108.800 -0.016 0.000 2.179 128 G HA2 -0.152 3.808 3.960 0.001 0.000 0.220 128 G HA3 -0.152 3.808 3.960 0.001 0.000 0.220 128 G C 0.118 175.010 174.900 -0.014 0.000 0.990 128 G CA 0.058 45.153 45.100 -0.008 0.000 0.646 128 G HN 0.691 nan 8.290 nan 0.000 0.517 129 T N -0.048 114.484 114.554 -0.036 0.000 2.916 129 T HA 0.831 5.181 4.350 0.001 0.000 0.292 129 T C -0.384 174.250 174.700 -0.111 0.000 1.064 129 T CA 0.254 62.321 62.100 -0.054 0.000 1.011 129 T CB 2.146 70.983 68.868 -0.051 0.000 1.152 129 T HN 1.534 nan 8.240 nan 0.000 0.510 130 A N 1.288 124.015 122.820 -0.155 0.000 2.353 130 A HA 0.727 5.048 4.320 0.001 0.000 0.299 130 A C -0.544 176.883 177.584 -0.263 0.000 1.089 130 A CA -0.687 51.160 52.037 -0.317 0.000 0.736 130 A CB 1.163 19.828 19.000 -0.559 0.000 1.195 130 A HN 0.620 nan 8.150 nan 0.000 0.447 131 S N 1.063 116.620 115.700 -0.240 0.000 2.478 131 S HA 0.584 5.055 4.470 0.001 0.000 0.312 131 S C -0.335 174.172 174.600 -0.154 0.000 1.094 131 S CA -0.518 57.579 58.200 -0.173 0.000 1.081 131 S CB 1.467 64.603 63.200 -0.107 0.000 1.007 131 S HN 0.640 nan 8.310 nan 0.000 0.475 132 V N 3.576 123.405 119.914 -0.142 0.000 2.435 132 V HA 0.519 4.640 4.120 0.001 0.000 0.290 132 V C -0.260 175.953 176.094 0.198 0.000 1.030 132 V CA -0.678 61.644 62.300 0.037 0.000 0.881 132 V CB 1.511 33.360 31.823 0.044 0.000 0.983 132 V HN 0.655 nan 8.190 nan 0.000 0.445 133 V N 3.805 123.972 119.914 0.422 0.000 2.448 133 V HA 0.384 4.504 4.120 0.001 0.000 0.295 133 V C -0.217 176.271 176.094 0.656 0.000 1.025 133 V CA -0.469 62.131 62.300 0.501 0.000 0.859 133 V CB 1.763 33.789 31.823 0.337 0.000 0.988 133 V HN 1.032 nan 8.190 nan 0.000 0.431 134 c N 7.233 126.189 118.600 0.593 0.000 2.298 134 c HA 0.788 5.359 4.570 0.001 0.000 0.323 134 c C -0.513 173.752 174.090 0.292 0.000 1.284 134 c CA -0.605 55.909 56.329 0.308 0.000 1.577 134 c CB 0.303 42.776 42.510 -0.061 0.000 2.249 134 c HN 0.824 nan 8.230 nan 0.000 0.497 135 L N 7.039 128.450 121.223 0.314 0.000 2.313 135 L HA 0.758 5.098 4.340 0.001 0.000 0.283 135 L C -1.206 175.831 176.870 0.277 0.000 1.013 135 L CA -0.165 54.884 54.840 0.348 0.000 0.816 135 L CB 1.323 43.681 42.059 0.498 0.000 1.236 135 L HN 0.575 nan 8.230 nan 0.000 0.419 136 L N 5.632 126.990 121.223 0.226 0.000 2.280 136 L HA 0.494 4.834 4.340 0.001 0.000 0.287 136 L C -0.061 177.038 176.870 0.382 0.000 1.023 136 L CA 0.160 55.099 54.840 0.166 0.000 0.819 136 L CB 1.042 43.053 42.059 -0.080 0.000 1.212 136 L HN 0.680 nan 8.230 nan 0.000 0.420 137 N N 3.368 122.289 118.700 0.369 0.000 2.392 137 N HA 0.266 5.006 4.740 0.001 0.000 0.283 137 N C -0.811 174.894 175.510 0.326 0.000 1.003 137 N CA -0.451 52.816 53.050 0.362 0.000 0.892 137 N CB 0.702 39.424 38.487 0.391 0.000 1.193 137 N HN 0.539 nan 8.380 nan 0.000 0.487 138 N N 2.150 120.983 118.700 0.222 0.000 2.725 138 N HA -0.189 4.551 4.740 0.001 0.000 0.256 138 N C -1.487 174.119 175.510 0.159 0.000 1.087 138 N CA 0.918 54.031 53.050 0.104 0.000 0.690 138 N CB -1.479 37.072 38.487 0.107 0.000 0.891 138 N HN 0.486 nan 8.380 nan 0.000 0.553 139 F N -1.388 118.618 119.950 0.093 0.000 2.611 139 F HA 0.855 5.382 4.527 0.001 0.000 0.324 139 F C -0.553 175.417 175.800 0.283 0.000 1.061 139 F CA -1.352 56.679 58.000 0.051 0.000 0.954 139 F CB 1.447 40.274 39.000 -0.289 0.000 1.301 139 F HN 0.030 nan 8.300 nan 0.000 0.482 140 Y N 1.954 122.490 120.300 0.393 0.000 2.480 140 Y HA 0.536 5.086 4.550 0.001 0.000 0.329 140 Y C -2.995 173.210 175.900 0.509 0.000 1.127 140 Y CA -2.242 56.100 58.100 0.404 0.000 1.037 140 Y CB 2.525 41.110 38.460 0.207 0.000 1.320 140 Y HN 0.540 nan 8.280 nan 0.000 0.446 141 P HA 0.194 nan 4.420 nan 0.000 0.279 141 P C 0.102 177.363 177.300 -0.065 0.000 1.282 141 P CA -0.096 62.596 63.100 -0.680 0.000 0.788 141 P CB 1.201 32.619 31.700 -0.470 0.000 1.139 142 R N -0.365 119.927 120.500 -0.346 0.000 2.120 142 R HA -0.102 4.238 4.340 0.001 0.000 0.234 142 R C 0.100 176.423 176.300 0.038 0.000 1.123 142 R CA 1.064 56.930 56.100 -0.390 0.000 0.975 142 R CB -0.338 29.426 30.300 -0.893 0.000 0.866 142 R HN 0.475 nan 8.270 nan 0.000 0.446 143 E N 0.314 120.497 120.200 -0.028 0.000 2.493 143 E HA 0.165 4.516 4.350 0.001 0.000 0.255 143 E C -0.981 175.654 176.600 0.057 0.000 0.999 143 E CA 0.575 56.966 56.400 -0.014 0.000 0.934 143 E CB 1.271 30.927 29.700 -0.074 0.000 0.940 143 E HN 0.369 nan 8.360 nan 0.000 0.473 144 A N 3.561 126.392 122.820 0.020 0.000 2.574 144 A HA 0.571 4.891 4.320 0.001 0.000 0.297 144 A C -1.043 176.503 177.584 -0.065 0.000 1.062 144 A CA -0.867 51.151 52.037 -0.032 0.000 0.686 144 A CB 1.458 20.302 19.000 -0.259 0.000 1.285 144 A HN 0.410 nan 8.150 nan 0.000 0.403 145 K N 1.669 122.023 120.400 -0.076 0.000 2.307 145 K HA 0.640 4.961 4.320 0.001 0.000 0.263 145 K C -1.555 174.983 176.600 -0.102 0.000 0.973 145 K CA -0.374 55.871 56.287 -0.069 0.000 0.846 145 K CB 1.460 33.925 32.500 -0.058 0.000 1.100 145 K HN 0.472 nan 8.250 nan 0.000 0.438 146 V N 4.857 124.714 119.914 -0.096 0.000 2.409 146 V HA 0.304 4.424 4.120 0.001 0.000 0.291 146 V C -0.631 175.378 176.094 -0.141 0.000 1.020 146 V CA -0.785 61.420 62.300 -0.159 0.000 0.848 146 V CB 1.489 33.219 31.823 -0.156 0.000 0.990 146 V HN 0.799 nan 8.190 nan 0.000 0.430 147 Q N 3.028 122.710 119.800 -0.197 0.000 2.342 147 Q HA 0.481 4.821 4.340 0.001 0.000 0.267 147 Q C -1.556 174.331 176.000 -0.188 0.000 1.038 147 Q CA -0.519 55.220 55.803 -0.107 0.000 0.832 147 Q CB 2.835 31.535 28.738 -0.063 0.000 1.323 147 Q HN 0.710 nan 8.270 nan 0.000 0.448 148 W N 2.146 123.444 121.300 -0.003 0.000 2.433 148 W HA 0.399 5.059 4.660 0.001 0.000 0.315 148 W C -0.113 176.383 176.519 -0.038 0.000 1.087 148 W CA -0.490 56.856 57.345 0.001 0.000 1.205 148 W CB 1.223 30.702 29.460 0.032 0.000 1.288 148 W HN 0.128 nan 8.180 nan 0.000 0.504 149 K N 3.135 123.651 120.400 0.194 0.000 2.397 149 K HA 0.602 4.923 4.320 0.001 0.000 0.253 149 K C -1.398 175.168 176.600 -0.057 0.000 0.932 149 K CA -1.070 55.236 56.287 0.032 0.000 0.795 149 K CB 2.481 34.960 32.500 -0.034 0.000 1.159 149 K HN 0.185 nan 8.250 nan 0.000 0.424 150 V N 2.767 122.564 119.914 -0.196 0.000 2.444 150 V HA 0.089 4.209 4.120 0.001 0.000 0.294 150 V C -0.200 175.637 176.094 -0.428 0.000 1.022 150 V CA -0.692 61.328 62.300 -0.467 0.000 0.850 150 V CB 1.298 32.780 31.823 -0.568 0.000 0.992 150 V HN 0.819 nan 8.190 nan 0.000 0.426 151 D N 4.133 124.296 120.400 -0.396 0.000 2.702 151 D HA -0.270 4.371 4.640 0.001 0.000 0.233 151 D C 0.992 177.195 176.300 -0.162 0.000 1.164 151 D CA 1.528 55.393 54.000 -0.226 0.000 0.638 151 D CB -0.871 39.835 40.800 -0.156 0.000 1.041 151 D HN 1.012 nan 8.370 nan 0.000 0.422 152 N N -2.539 116.070 118.700 -0.152 0.000 2.936 152 N HA -0.263 4.477 4.740 0.001 0.000 0.236 152 N C 0.017 175.473 175.510 -0.089 0.000 0.930 152 N CA 0.744 53.733 53.050 -0.102 0.000 0.966 152 N CB -0.494 37.947 38.487 -0.077 0.000 1.090 152 N HN 0.448 nan 8.380 nan 0.000 0.592 153 A N 0.879 123.629 122.820 -0.116 0.000 2.320 153 A HA 0.510 4.831 4.320 0.001 0.000 0.287 153 A C 0.146 177.691 177.584 -0.065 0.000 1.181 153 A CA -0.327 51.655 52.037 -0.091 0.000 0.831 153 A CB 0.710 19.640 19.000 -0.117 0.000 1.102 153 A HN 0.295 nan 8.150 nan 0.000 0.513 154 L N 2.501 123.705 121.223 -0.032 0.000 2.499 154 L HA 0.153 4.494 4.340 0.001 0.000 0.273 154 L C 0.003 176.880 176.870 0.013 0.000 1.195 154 L CA 0.857 55.698 54.840 0.001 0.000 0.882 154 L CB 0.356 42.416 42.059 0.002 0.000 1.133 154 L HN 0.669 nan 8.230 nan 0.000 0.483 155 Q N 3.614 123.449 119.800 0.058 0.000 2.256 155 Q HA 0.392 4.732 4.340 0.001 0.000 0.257 155 Q C -0.714 175.329 176.000 0.071 0.000 0.936 155 Q CA -0.240 55.598 55.803 0.057 0.000 0.903 155 Q CB 1.734 30.524 28.738 0.088 0.000 1.263 155 Q HN 0.723 nan 8.270 nan 0.000 0.440 156 S N -0.220 115.505 115.700 0.043 0.000 2.503 156 S HA 0.606 5.077 4.470 0.001 0.000 0.301 156 S C 0.690 175.310 174.600 0.033 0.000 1.087 156 S CA 0.437 58.663 58.200 0.043 0.000 1.042 156 S CB 0.957 64.174 63.200 0.029 0.000 1.043 156 S HN 0.875 nan 8.310 nan 0.000 0.489 157 G N 3.442 112.265 108.800 0.038 0.000 2.175 157 G HA2 -0.273 3.688 3.960 0.001 0.000 0.265 157 G HA3 -0.273 3.688 3.960 0.001 0.000 0.265 157 G C 0.116 175.023 174.900 0.012 0.000 0.979 157 G CA 0.763 45.879 45.100 0.026 0.000 0.663 157 G HN 0.960 nan 8.290 nan 0.000 0.533 158 N N -0.086 118.613 118.700 -0.003 0.000 2.282 158 N HA 0.374 5.115 4.740 0.001 0.000 0.240 158 N C 0.299 175.764 175.510 -0.075 0.000 1.182 158 N CA 0.516 53.545 53.050 -0.035 0.000 0.874 158 N CB 0.367 38.827 38.487 -0.045 0.000 1.126 158 N HN 0.852 nan 8.380 nan 0.000 0.516 159 S N -0.358 115.324 115.700 -0.031 0.000 2.632 159 S HA 0.705 5.175 4.470 0.001 0.000 0.289 159 S C -1.106 173.529 174.600 0.057 0.000 1.115 159 S CA -0.811 57.379 58.200 -0.017 0.000 0.889 159 S CB 2.149 65.364 63.200 0.025 0.000 1.116 159 S HN 0.302 nan 8.310 nan 0.000 0.486 160 Q N 0.224 120.075 119.800 0.085 0.000 2.379 160 Q HA 0.652 4.992 4.340 0.001 0.000 0.278 160 Q C -1.598 174.477 176.000 0.125 0.000 1.068 160 Q CA -0.879 54.977 55.803 0.089 0.000 0.816 160 Q CB 2.053 30.824 28.738 0.055 0.000 1.387 160 Q HN 0.736 nan 8.270 nan 0.000 0.413 161 E N 0.678 120.947 120.200 0.114 0.000 2.221 161 E HA 0.619 4.970 4.350 0.001 0.000 0.268 161 E C -1.361 175.302 176.600 0.104 0.000 0.933 161 E CA -0.793 55.683 56.400 0.126 0.000 0.809 161 E CB 2.347 32.116 29.700 0.115 0.000 1.190 161 E HN 0.505 nan 8.360 nan 0.000 0.406 162 S N 1.380 117.150 115.700 0.116 0.000 2.548 162 S HA 0.496 4.967 4.470 0.001 0.000 0.276 162 S C -1.694 172.981 174.600 0.125 0.000 1.129 162 S CA -0.648 57.613 58.200 0.101 0.000 0.931 162 S CB 1.665 64.918 63.200 0.088 0.000 1.068 162 S HN 0.245 nan 8.310 nan 0.000 0.480 163 V N 4.593 124.578 119.914 0.118 0.000 2.735 163 V HA 0.756 4.877 4.120 0.001 0.000 0.310 163 V C 0.320 176.498 176.094 0.141 0.000 1.061 163 V CA -0.243 62.146 62.300 0.148 0.000 0.913 163 V CB 2.027 33.929 31.823 0.132 0.000 1.005 163 V HN 1.131 nan 8.190 nan 0.000 0.428 164 T N 3.255 117.901 114.554 0.153 0.000 2.788 164 T HA 0.411 4.762 4.350 0.001 0.000 0.287 164 T C 0.166 174.970 174.700 0.173 0.000 1.007 164 T CA -0.560 61.614 62.100 0.122 0.000 1.005 164 T CB 0.596 69.511 68.868 0.078 0.000 1.012 164 T HN 0.713 nan 8.240 nan 0.000 0.530 165 E N 0.850 121.114 120.200 0.107 0.000 2.409 165 E HA 0.046 4.397 4.350 0.001 0.000 0.257 165 E C 0.355 176.919 176.600 -0.060 0.000 1.150 165 E CA -0.141 56.314 56.400 0.091 0.000 0.942 165 E CB 0.403 30.134 29.700 0.051 0.000 0.979 165 E HN 0.621 nan 8.360 nan 0.000 0.447 166 Q N 1.049 120.724 119.800 -0.209 0.000 2.304 166 Q HA -0.086 4.255 4.340 0.001 0.000 0.301 166 Q C -0.400 175.459 176.000 -0.236 0.000 1.063 166 Q CA 0.507 56.022 55.803 -0.479 0.000 0.947 166 Q CB 0.318 28.836 28.738 -0.367 0.000 1.201 166 Q HN 0.341 nan 8.270 nan 0.000 0.389 167 D N 0.183 120.440 120.400 -0.238 0.000 2.389 167 D HA -0.002 4.638 4.640 0.001 0.000 0.247 167 D C 0.127 176.374 176.300 -0.089 0.000 1.128 167 D CA 0.261 54.185 54.000 -0.126 0.000 0.884 167 D CB 0.830 41.561 40.800 -0.114 0.000 1.194 167 D HN 0.315 nan 8.370 nan 0.000 0.441 168 S N 2.181 117.852 115.700 -0.049 0.000 2.607 168 S HA 0.010 4.480 4.470 0.001 0.000 0.224 168 S C 1.130 175.717 174.600 -0.021 0.000 0.969 168 S CA 0.382 58.566 58.200 -0.025 0.000 0.927 168 S CB 0.055 63.252 63.200 -0.005 0.000 0.772 168 S HN 0.441 nan 8.310 nan 0.000 0.533 169 K N 0.589 120.970 120.400 -0.032 0.000 2.362 169 K HA 0.060 4.381 4.320 0.001 0.000 0.203 169 K C 0.766 177.343 176.600 -0.038 0.000 1.198 169 K CA 0.877 57.149 56.287 -0.025 0.000 0.908 169 K CB 0.283 32.773 32.500 -0.017 0.000 1.236 169 K HN 0.223 nan 8.250 nan 0.000 0.487 170 D N -0.976 119.393 120.400 -0.053 0.000 2.469 170 D HA 0.088 4.728 4.640 0.001 0.000 0.215 170 D C -0.232 176.006 176.300 -0.104 0.000 1.154 170 D CA 0.003 53.965 54.000 -0.063 0.000 0.832 170 D CB 0.682 41.457 40.800 -0.041 0.000 1.008 170 D HN -0.079 nan 8.370 nan 0.000 0.506 171 S N -0.893 114.729 115.700 -0.129 0.000 3.380 171 S HA -0.190 4.280 4.470 0.001 0.000 0.300 171 S C 0.628 175.086 174.600 -0.236 0.000 1.255 171 S CA 1.164 59.252 58.200 -0.187 0.000 0.963 171 S CB -2.675 60.410 63.200 -0.193 0.000 1.106 171 S HN 0.845 nan 8.310 nan 0.000 0.629 172 T N -1.358 113.072 114.554 -0.207 0.000 2.897 172 T HA 0.743 5.093 4.350 0.001 0.000 0.278 172 T C -0.229 174.211 174.700 -0.434 0.000 0.981 172 T CA -0.651 61.339 62.100 -0.183 0.000 0.973 172 T CB 0.941 69.768 68.868 -0.069 0.000 1.092 172 T HN 0.162 nan 8.240 nan 0.000 0.543 173 Y N -0.599 119.468 120.300 -0.389 0.000 2.528 173 Y HA 0.649 5.199 4.550 0.001 0.000 0.335 173 Y C 0.638 176.157 175.900 -0.635 0.000 1.093 173 Y CA -0.773 57.003 58.100 -0.540 0.000 1.134 173 Y CB 2.380 40.375 38.460 -0.776 0.000 1.253 173 Y HN 0.748 nan 8.280 nan 0.000 0.478 174 S N 1.705 117.361 115.700 -0.073 0.000 2.599 174 S HA 0.739 5.209 4.470 0.001 0.000 0.294 174 S C -1.718 173.059 174.600 0.295 0.000 1.094 174 S CA -0.831 57.462 58.200 0.155 0.000 0.931 174 S CB 1.936 65.230 63.200 0.156 0.000 1.093 174 S HN 0.569 nan 8.310 nan 0.000 0.488 175 L N 2.086 123.567 121.223 0.429 0.000 2.464 175 L HA 0.685 5.025 4.340 0.001 0.000 0.266 175 L C -0.847 176.172 176.870 0.249 0.000 0.965 175 L CA -0.304 54.739 54.840 0.340 0.000 0.833 175 L CB 1.931 44.237 42.059 0.412 0.000 1.296 175 L HN 0.796 nan 8.230 nan 0.000 0.405 176 S N 2.189 118.010 115.700 0.201 0.000 2.509 176 S HA 0.686 5.157 4.470 0.001 0.000 0.297 176 S C -0.521 174.205 174.600 0.211 0.000 1.118 176 S CA -0.599 57.724 58.200 0.204 0.000 1.074 176 S CB 1.776 65.080 63.200 0.173 0.000 1.038 176 S HN 0.629 nan 8.310 nan 0.000 0.498 177 S N 1.764 117.627 115.700 0.273 0.000 2.519 177 S HA 0.639 5.110 4.470 0.001 0.000 0.309 177 S C -0.881 174.026 174.600 0.512 0.000 1.100 177 S CA -0.467 57.956 58.200 0.371 0.000 1.059 177 S CB 0.923 64.357 63.200 0.391 0.000 1.008 177 S HN 0.802 nan 8.310 nan 0.000 0.478 178 T N 5.302 120.049 114.554 0.322 0.000 2.786 178 T HA 0.425 4.776 4.350 0.001 0.000 0.283 178 T C -0.798 173.843 174.700 -0.098 0.000 0.992 178 T CA -0.385 61.808 62.100 0.155 0.000 0.954 178 T CB 0.961 69.876 68.868 0.079 0.000 0.934 178 T HN 0.567 nan 8.240 nan 0.000 0.440 179 L N 4.994 125.933 121.223 -0.473 0.000 2.264 179 L HA 0.598 4.939 4.340 0.001 0.000 0.289 179 L C 0.184 176.853 176.870 -0.335 0.000 1.044 179 L CA 0.008 54.446 54.840 -0.670 0.000 0.807 179 L CB 0.804 42.009 42.059 -1.423 0.000 1.192 179 L HN 0.721 nan 8.230 nan 0.000 0.425 180 T N 4.095 118.529 114.554 -0.200 0.000 2.770 180 T HA 0.722 5.073 4.350 0.001 0.000 0.283 180 T C -0.315 174.339 174.700 -0.076 0.000 0.988 180 T CA -0.658 61.369 62.100 -0.123 0.000 0.957 180 T CB 0.845 69.664 68.868 -0.081 0.000 0.930 180 T HN 0.491 nan 8.240 nan 0.000 0.443 181 L N 2.102 123.296 121.223 -0.047 0.000 2.309 181 L HA 0.669 5.009 4.340 0.001 0.000 0.261 181 L C 0.670 177.554 176.870 0.022 0.000 1.021 181 L CA -1.313 53.542 54.840 0.025 0.000 0.823 181 L CB 2.425 44.558 42.059 0.123 0.000 1.366 181 L HN 0.889 nan 8.230 nan 0.000 0.423 182 S N -0.450 115.279 115.700 0.049 0.000 2.593 182 S HA 0.118 4.589 4.470 0.001 0.000 0.269 182 S C 0.798 175.447 174.600 0.081 0.000 1.334 182 S CA -0.428 57.798 58.200 0.043 0.000 1.015 182 S CB 1.267 64.491 63.200 0.040 0.000 0.912 182 S HN 0.765 nan 8.310 nan 0.000 0.541 183 K N 1.071 121.509 120.400 0.062 0.000 2.057 183 K HA -0.146 4.174 4.320 0.001 0.000 0.207 183 K C 2.242 178.924 176.600 0.136 0.000 1.049 183 K CA 1.318 57.667 56.287 0.104 0.000 0.931 183 K CB -0.971 31.564 32.500 0.058 0.000 0.714 183 K HN 0.776 nan 8.250 nan 0.000 0.440 184 A N 1.999 124.867 122.820 0.081 0.000 1.869 184 A HA -0.258 4.062 4.320 0.001 0.000 0.218 184 A C 1.734 179.355 177.584 0.061 0.000 1.203 184 A CA 2.376 54.447 52.037 0.057 0.000 0.638 184 A CB -0.858 18.162 19.000 0.034 0.000 0.831 184 A HN 0.469 nan 8.150 nan 0.000 0.450 185 D N -2.147 118.309 120.400 0.093 0.000 2.144 185 D HA -0.118 4.523 4.640 0.001 0.000 0.200 185 D C 1.701 178.130 176.300 0.214 0.000 0.978 185 D CA 1.471 55.542 54.000 0.119 0.000 0.833 185 D CB -0.529 40.364 40.800 0.155 0.000 0.961 185 D HN 0.607 nan 8.370 nan 0.000 0.470 186 Y N 1.743 122.123 120.300 0.134 0.000 2.165 186 Y HA -0.174 4.376 4.550 0.001 0.000 0.286 186 Y C 1.662 177.678 175.900 0.193 0.000 1.155 186 Y CA 1.594 59.812 58.100 0.197 0.000 1.164 186 Y CB -0.086 38.400 38.460 0.044 0.000 0.978 186 Y HN -0.037 nan 8.280 nan 0.000 0.513 187 E N -0.361 119.872 120.200 0.055 0.000 2.502 187 E HA -0.061 4.289 4.350 0.001 0.000 0.194 187 E C 1.491 178.022 176.600 -0.116 0.000 1.062 187 E CA 0.105 56.467 56.400 -0.064 0.000 0.867 187 E CB 0.052 29.768 29.700 0.028 0.000 0.888 187 E HN 0.431 nan 8.360 nan 0.000 0.510 188 K N -0.398 119.882 120.400 -0.201 0.000 2.426 188 K HA 0.066 4.387 4.320 0.001 0.000 0.193 188 K C -0.232 176.022 176.600 -0.576 0.000 1.028 188 K CA 0.389 56.428 56.287 -0.414 0.000 1.047 188 K CB 0.316 32.480 32.500 -0.559 0.000 0.821 188 K HN 0.165 nan 8.250 nan 0.000 0.513 189 H N -1.820 117.222 119.070 -0.047 0.000 2.928 189 H HA 0.273 4.829 4.556 0.001 0.000 0.371 189 H C 0.323 175.601 175.328 -0.083 0.000 1.186 189 H CA -0.948 55.035 56.048 -0.107 0.000 1.134 189 H CB 1.892 31.521 29.762 -0.222 0.000 1.824 189 H HN -0.316 nan 8.280 nan 0.000 0.554 190 K N 0.657 121.061 120.400 0.007 0.000 2.273 190 K HA 0.185 4.506 4.320 0.001 0.000 0.206 190 K C -0.107 176.485 176.600 -0.013 0.000 1.072 190 K CA 0.520 56.816 56.287 0.015 0.000 0.953 190 K CB 0.832 33.333 32.500 0.003 0.000 1.043 190 K HN 0.286 nan 8.250 nan 0.000 0.477 191 V N 2.835 122.646 119.914 -0.172 0.000 2.383 191 V HA 0.210 4.330 4.120 0.001 0.000 0.275 191 V C -0.829 174.971 176.094 -0.490 0.000 1.036 191 V CA -0.603 61.563 62.300 -0.223 0.000 0.889 191 V CB 0.380 32.110 31.823 -0.155 0.000 0.985 191 V HN 0.075 nan 8.190 nan 0.000 0.459 192 Y N 2.868 122.890 120.300 -0.463 0.000 2.335 192 Y HA 0.755 5.306 4.550 0.001 0.000 0.338 192 Y C 0.332 176.075 175.900 -0.262 0.000 0.977 192 Y CA -0.476 57.391 58.100 -0.388 0.000 1.114 192 Y CB 2.046 40.126 38.460 -0.632 0.000 1.182 192 Y HN 0.755 nan 8.280 nan 0.000 0.463 193 A N 1.996 124.864 122.820 0.080 0.000 2.486 193 A HA 0.747 5.067 4.320 0.001 0.000 0.300 193 A C -1.089 176.438 177.584 -0.096 0.000 1.048 193 A CA -0.796 51.241 52.037 0.001 0.000 0.696 193 A CB 0.483 19.446 19.000 -0.062 0.000 1.278 193 A HN 0.949 nan 8.150 nan 0.000 0.405 194 c N 0.909 119.305 118.600 -0.340 0.000 2.345 194 c HA 0.838 5.409 4.570 0.001 0.000 0.323 194 c C -0.284 173.580 174.090 -0.377 0.000 1.276 194 c CA -0.648 55.285 56.329 -0.660 0.000 1.543 194 c CB 0.372 42.155 42.510 -1.212 0.000 2.211 194 c HN 0.973 nan 8.230 nan 0.000 0.493 195 E N 2.501 122.512 120.200 -0.315 0.000 2.133 195 E HA 0.617 4.967 4.350 0.001 0.000 0.274 195 E C -1.250 175.229 176.600 -0.203 0.000 0.930 195 E CA -0.444 55.831 56.400 -0.208 0.000 0.770 195 E CB 1.530 31.143 29.700 -0.145 0.000 1.104 195 E HN 0.725 nan 8.360 nan 0.000 0.403 196 V N 4.255 124.062 119.914 -0.178 0.000 2.417 196 V HA 0.324 4.445 4.120 0.001 0.000 0.291 196 V C -0.198 175.826 176.094 -0.117 0.000 1.024 196 V CA -0.621 61.577 62.300 -0.170 0.000 0.861 196 V CB 1.794 33.496 31.823 -0.201 0.000 0.985 196 V HN 0.744 nan 8.190 nan 0.000 0.436 197 T N 4.880 119.377 114.554 -0.095 0.000 2.794 197 T HA 0.573 4.923 4.350 0.001 0.000 0.280 197 T C -0.726 173.966 174.700 -0.012 0.000 0.987 197 T CA -0.318 61.748 62.100 -0.056 0.000 0.993 197 T CB 0.661 69.493 68.868 -0.060 0.000 0.939 197 T HN 0.779 nan 8.240 nan 0.000 0.449 198 H N 1.687 120.689 119.070 -0.112 0.000 3.079 198 H HA 0.163 4.720 4.556 0.001 0.000 0.356 198 H C 0.632 175.930 175.328 -0.050 0.000 1.221 198 H CA -0.463 55.522 56.048 -0.106 0.000 1.185 198 H CB 2.035 31.701 29.762 -0.160 0.000 1.882 198 H HN 0.594 nan 8.280 nan 0.000 0.543 199 Q N 2.667 122.131 119.800 -0.561 0.000 2.156 199 Q HA -0.126 4.215 4.340 0.001 0.000 0.211 199 Q C 1.782 177.755 176.000 -0.044 0.000 0.995 199 Q CA 2.727 58.352 55.803 -0.296 0.000 0.877 199 Q CB -0.568 27.941 28.738 -0.382 0.000 0.920 199 Q HN 0.819 nan 8.270 nan 0.000 0.416 200 G N -0.837 108.075 108.800 0.186 0.000 2.598 200 G HA2 0.073 4.033 3.960 0.001 0.000 0.215 200 G HA3 0.073 4.033 3.960 0.001 0.000 0.215 200 G C 0.037 175.023 174.900 0.144 0.000 1.131 200 G CA 0.023 45.268 45.100 0.241 0.000 0.785 200 G HN 0.251 nan 8.290 nan 0.000 0.539 201 L N 1.251 122.544 121.223 0.117 0.000 2.307 201 L HA 0.242 4.583 4.340 0.001 0.000 0.284 201 L C 1.664 178.544 176.870 0.018 0.000 1.023 201 L CA -0.509 54.360 54.840 0.049 0.000 0.810 201 L CB 2.043 44.119 42.059 0.029 0.000 1.231 201 L HN 0.167 nan 8.230 nan 0.000 0.423 202 S N 0.367 116.071 115.700 0.007 0.000 2.428 202 S HA 0.007 4.478 4.470 0.001 0.000 0.230 202 S C 0.675 175.268 174.600 -0.012 0.000 1.014 202 S CA 0.387 58.586 58.200 -0.002 0.000 0.957 202 S CB -0.053 63.146 63.200 -0.001 0.000 0.784 202 S HN 0.693 nan 8.310 nan 0.000 0.499 203 S N 0.403 116.093 115.700 -0.017 0.000 2.618 203 S HA 0.728 5.199 4.470 0.001 0.000 0.277 203 S C -3.436 171.143 174.600 -0.034 0.000 1.138 203 S CA -1.685 56.500 58.200 -0.026 0.000 0.844 203 S CB 0.829 64.013 63.200 -0.026 0.000 1.127 203 S HN 0.059 nan 8.310 nan 0.000 0.474 204 P HA 0.350 nan 4.420 nan 0.000 0.269 204 P C -1.147 176.112 177.300 -0.068 0.000 1.215 204 P CA -0.458 62.607 63.100 -0.058 0.000 0.780 204 P CB 0.388 32.049 31.700 -0.064 0.000 0.898 205 V N 2.900 122.762 119.914 -0.088 0.000 2.398 205 V HA 0.293 4.414 4.120 0.001 0.000 0.286 205 V C 0.138 176.160 176.094 -0.120 0.000 1.026 205 V CA -0.110 62.130 62.300 -0.100 0.000 0.868 205 V CB 1.550 33.304 31.823 -0.115 0.000 0.982 205 V HN 0.531 nan 8.190 nan 0.000 0.443 206 T N 5.898 120.387 114.554 -0.108 0.000 2.771 206 T HA 0.476 4.826 4.350 0.001 0.000 0.281 206 T C -0.345 174.291 174.700 -0.106 0.000 0.982 206 T CA -0.767 61.264 62.100 -0.115 0.000 0.978 206 T CB 0.993 69.805 68.868 -0.094 0.000 0.930 206 T HN 0.382 nan 8.240 nan 0.000 0.447 207 K N 2.541 122.871 120.400 -0.118 0.000 2.221 207 K HA 0.744 5.064 4.320 0.001 0.000 0.258 207 K C -0.287 176.299 176.600 -0.023 0.000 0.944 207 K CA -0.645 55.597 56.287 -0.074 0.000 0.823 207 K CB 2.007 34.451 32.500 -0.095 0.000 1.113 207 K HN 0.826 nan 8.250 nan 0.000 0.431 208 S N 0.964 116.685 115.700 0.036 0.000 2.671 208 S HA 0.821 5.292 4.470 0.001 0.000 0.277 208 S C -0.925 173.793 174.600 0.198 0.000 1.165 208 S CA -0.990 57.252 58.200 0.070 0.000 0.822 208 S CB 1.215 64.403 63.200 -0.021 0.000 1.150 208 S HN 0.501 nan 8.310 nan 0.000 0.479 209 F N -1.166 118.867 119.950 0.139 0.000 2.631 209 F HA 0.684 5.211 4.527 0.001 0.000 0.308 209 F C -1.339 174.565 175.800 0.175 0.000 1.097 209 F CA -1.124 56.956 58.000 0.134 0.000 0.952 209 F CB 1.039 40.122 39.000 0.139 0.000 1.307 209 F HN 0.508 nan 8.300 nan 0.000 0.450 210 N N 2.345 121.225 118.700 0.300 0.000 2.434 210 N HA 0.279 5.020 4.740 0.001 0.000 0.272 210 N C -0.681 175.082 175.510 0.422 0.000 1.040 210 N CA -0.731 52.459 53.050 0.235 0.000 0.956 210 N CB 1.675 40.246 38.487 0.140 0.000 1.108 210 N HN 0.802 nan 8.380 nan 0.000 0.481 211 R N 0.086 120.821 120.500 0.391 0.000 2.679 211 R HA 0.372 4.712 4.340 0.001 0.000 0.268 211 R C 0.953 177.384 176.300 0.218 0.000 1.044 211 R CA 0.158 56.495 56.100 0.395 0.000 1.105 211 R CB -0.012 30.406 30.300 0.198 0.000 0.989 211 R HN 0.656 nan 8.270 nan 0.000 0.447 212 G N -0.270 108.645 108.800 0.192 0.000 2.162 212 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 212 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 212 G C -0.099 174.863 174.900 0.104 0.000 0.976 212 G CA 0.502 45.674 45.100 0.121 0.000 0.655 212 G HN 0.684 nan 8.290 nan 0.000 0.533 213 E N 0.000 120.279 120.200 0.131 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.465 56.400 0.109 0.000 0.976 213 E CB 0.000 29.779 29.700 0.132 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440