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 3p8l_1_A DATA FIRST_RESID -6 DATA SEQUENCE HHHHHHSLTN FSQQHLPLVE KVMVDFIAEY TENERLKEAM LYSIHAGGKR DATA SEQUENCE LRPLLVLTTV AAFQKEMETQ DYQVAASLEM IHTYSLIHDD LPAMDDDDLR DATA SEQUENCE RGKPTNHKVF GEATAILAGD GLLTGAFQLL SLSQLGLSEK VLLMQQLAKA DATA SEQUENCE AGNQGMVSGQ MGDIEGEKVS LTLEELAAVH EKKTGALIEF ALIAGGVLAN DATA SEQUENCE QTEEVIGLLT QFAHHYGLAF QIRDDLLDAT SXXXXXXXXX XXXXXXXXST DATA SEQUENCE YPALLGIAGA KDALTHQLAE GSAVLEKIKA NVPNFSEEHL ANLLTQLQLR 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 -6 H HA 0.000 nan 4.556 nan 0.000 0.296 -6 H C 0.000 175.354 175.328 0.043 0.000 0.993 -6 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 -6 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 -5 H N 0.091 119.211 119.070 0.083 0.000 2.572 -5 H HA 0.694 5.249 4.556 -0.001 0.000 0.359 -5 H C -1.327 174.104 175.328 0.172 0.000 1.134 -5 H CA -0.417 55.693 56.048 0.104 0.000 1.187 -5 H CB 2.383 32.186 29.762 0.068 0.000 1.597 -5 H HN 0.984 nan 8.280 nan 0.000 0.524 -4 H N 1.869 121.102 119.070 0.271 0.000 3.026 -4 H HA 0.274 4.830 4.556 -0.001 0.000 0.352 -4 H C -1.933 173.526 175.328 0.219 0.000 1.090 -4 H CA -0.474 55.711 56.048 0.227 0.000 1.268 -4 H CB 1.487 31.327 29.762 0.131 0.000 1.816 -4 H HN 0.802 nan 8.280 nan 0.000 0.518 -3 H N 4.270 123.222 119.070 -0.197 0.000 3.128 -3 H HA 0.101 4.656 4.556 -0.001 0.000 0.336 -3 H C -1.642 173.484 175.328 -0.338 0.000 1.026 -3 H CA -0.542 55.417 56.048 -0.147 0.000 1.376 -3 H CB 1.171 30.826 29.762 -0.177 0.000 1.882 -3 H HN 0.774 nan 8.280 nan 0.000 0.479 -2 H N 5.704 124.476 119.070 -0.497 0.000 2.668 -2 H HA 0.173 4.729 4.556 -0.001 0.000 0.303 -2 H C -0.622 174.542 175.328 -0.272 0.000 1.074 -2 H CA -0.124 55.759 56.048 -0.275 0.000 1.406 -2 H CB 0.494 30.207 29.762 -0.081 0.000 1.442 -2 H HN 0.626 nan 8.280 nan 0.000 0.482 -1 H N 3.292 122.186 119.070 -0.293 0.000 2.552 -1 H HA 0.026 4.582 4.556 -0.001 0.000 0.311 -1 H C 0.347 175.652 175.328 -0.039 0.000 1.071 -1 H CA -0.340 55.721 56.048 0.021 0.000 1.307 -1 H CB 1.482 31.286 29.762 0.070 0.000 1.416 -1 H HN 0.510 nan 8.280 nan 0.000 0.464 0 S N 2.295 118.136 115.700 0.234 0.000 2.584 0 S HA 0.052 4.522 4.470 -0.001 0.000 0.270 0 S C 1.510 176.249 174.600 0.232 0.000 1.346 0 S CA -0.629 57.688 58.200 0.195 0.000 1.018 0 S CB 0.482 63.799 63.200 0.194 0.000 0.899 0 S HN 0.567 nan 8.310 nan 0.000 0.542 1 L N 2.259 123.504 121.223 0.036 0.000 2.313 1 L HA 0.060 4.399 4.340 -0.001 0.000 0.214 1 L C 1.096 178.047 176.870 0.135 0.000 1.119 1 L CA 0.443 55.276 54.840 -0.011 0.000 0.809 1 L CB -0.504 41.454 42.059 -0.168 0.000 0.933 1 L HN 0.588 nan 8.230 nan 0.000 0.449 2 T N 1.385 116.018 114.554 0.132 0.000 2.751 2 T HA 0.067 4.416 4.350 -0.001 0.000 0.290 2 T C 0.363 175.153 174.700 0.149 0.000 0.919 2 T CA -0.041 62.128 62.100 0.114 0.000 1.136 2 T CB -0.131 68.788 68.868 0.084 0.000 0.875 2 T HN 0.342 nan 8.240 nan 0.000 0.532 3 N N 0.732 119.513 118.700 0.136 0.000 2.735 3 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 3 N C 0.358 175.963 175.510 0.157 0.000 1.083 3 N CA 0.353 53.474 53.050 0.118 0.000 0.703 3 N CB -1.388 37.137 38.487 0.063 0.000 1.005 3 N HN 0.668 nan 8.380 nan 0.000 0.550 4 F N 1.341 121.355 119.950 0.107 0.000 2.102 4 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 4 F C 2.480 178.387 175.800 0.179 0.000 1.105 4 F CA 1.826 59.934 58.000 0.179 0.000 1.239 4 F CB -0.291 38.824 39.000 0.191 0.000 0.991 4 F HN 0.288 nan 8.300 nan 0.000 0.474 5 S N 0.312 116.149 115.700 0.229 0.000 2.383 5 S HA -0.229 4.240 4.470 -0.001 0.000 0.227 5 S C 1.843 176.445 174.600 0.002 0.000 1.026 5 S CA 1.012 59.277 58.200 0.108 0.000 0.981 5 S CB -0.874 62.418 63.200 0.152 0.000 0.818 5 S HN 0.666 nan 8.310 nan 0.000 0.472 6 Q N 1.161 120.963 119.800 0.003 0.000 2.378 6 Q HA -0.016 4.323 4.340 -0.001 0.000 0.205 6 Q C 2.070 178.007 176.000 -0.105 0.000 0.954 6 Q CA 1.181 56.965 55.803 -0.032 0.000 0.901 6 Q CB -0.603 28.131 28.738 -0.007 0.000 0.981 6 Q HN 0.835 nan 8.270 nan 0.000 0.483 7 Q N -0.155 119.534 119.800 -0.186 0.000 2.123 7 Q HA -0.123 4.216 4.340 -0.001 0.000 0.199 7 Q C 1.481 177.175 176.000 -0.510 0.000 0.966 7 Q CA 1.096 56.675 55.803 -0.374 0.000 0.845 7 Q CB 0.241 28.683 28.738 -0.494 0.000 0.907 7 Q HN 0.512 nan 8.270 nan 0.000 0.439 8 H N -0.773 118.156 119.070 -0.235 0.000 2.545 8 H HA 0.108 4.663 4.556 -0.001 0.000 0.283 8 H C 2.171 177.461 175.328 -0.062 0.000 0.997 8 H CA 0.434 56.390 56.048 -0.154 0.000 1.269 8 H CB 0.262 29.835 29.762 -0.316 0.000 1.451 8 H HN 0.213 nan 8.280 nan 0.000 0.508 9 L N 1.042 122.285 121.223 0.033 0.000 2.043 9 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 9 L C -0.488 176.381 176.870 -0.002 0.000 1.075 9 L CA 1.359 56.218 54.840 0.032 0.000 0.752 9 L CB -1.515 40.561 42.059 0.028 0.000 0.891 9 L HN 0.197 nan 8.230 nan 0.000 0.432 10 P HA -0.169 nan 4.420 nan 0.000 0.219 10 P C 1.770 179.013 177.300 -0.094 0.000 1.146 10 P CA 1.306 64.374 63.100 -0.054 0.000 0.808 10 P CB 0.046 31.703 31.700 -0.071 0.000 0.779 11 L N -2.000 119.120 121.223 -0.171 0.000 2.179 11 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 11 L C 2.239 178.993 176.870 -0.193 0.000 1.096 11 L CA 0.867 55.515 54.840 -0.320 0.000 0.779 11 L CB -0.942 40.640 42.059 -0.796 0.000 0.922 11 L HN -0.131 nan 8.230 nan 0.000 0.443 12 V N 0.216 120.111 119.914 -0.031 0.000 2.307 12 V HA -0.272 3.848 4.120 -0.001 0.000 0.245 12 V C 2.487 178.589 176.094 0.015 0.000 1.045 12 V CA 1.999 64.334 62.300 0.057 0.000 1.024 12 V CB -0.453 31.430 31.823 0.100 0.000 0.651 12 V HN 0.485 nan 8.190 nan 0.000 0.449 13 E N 0.574 120.777 120.200 0.005 0.000 2.085 13 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 13 E C 2.318 178.924 176.600 0.010 0.000 0.994 13 E CA 1.760 58.166 56.400 0.010 0.000 0.801 13 E CB -0.172 29.543 29.700 0.026 0.000 0.743 13 E HN 0.536 nan 8.360 nan 0.000 0.453 14 K N 0.099 120.494 120.400 -0.009 0.000 2.032 14 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 14 K C 2.081 178.690 176.600 0.014 0.000 1.048 14 K CA 1.599 57.884 56.287 -0.004 0.000 0.927 14 K CB -0.104 32.369 32.500 -0.045 0.000 0.712 14 K HN 0.080 nan 8.250 nan 0.000 0.441 15 V N 1.597 121.512 119.914 0.003 0.000 2.287 15 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 15 V C 2.427 178.564 176.094 0.072 0.000 1.053 15 V CA 2.076 64.397 62.300 0.034 0.000 1.027 15 V CB -0.373 31.463 31.823 0.021 0.000 0.646 15 V HN 0.409 nan 8.190 nan 0.000 0.447 16 M N -0.905 118.721 119.600 0.044 0.000 2.067 16 M HA -0.163 4.317 4.480 -0.001 0.000 0.260 16 M C 2.239 178.588 176.300 0.081 0.000 1.069 16 M CA 1.758 57.090 55.300 0.054 0.000 1.117 16 M CB -0.539 32.065 32.600 0.008 0.000 1.334 16 M HN 0.220 nan 8.290 nan 0.000 0.407 17 V N 0.545 120.481 119.914 0.037 0.000 2.295 17 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 17 V C 1.777 177.914 176.094 0.071 0.000 1.049 17 V CA 1.952 64.268 62.300 0.026 0.000 1.024 17 V CB -0.743 31.103 31.823 0.038 0.000 0.648 17 V HN 0.406 nan 8.190 nan 0.000 0.447 18 D N -0.613 119.842 120.400 0.092 0.000 2.117 18 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 18 D C 1.883 178.272 176.300 0.149 0.000 0.987 18 D CA 1.324 55.388 54.000 0.106 0.000 0.829 18 D CB -0.355 40.510 40.800 0.107 0.000 0.961 18 D HN 0.459 nan 8.370 nan 0.000 0.460 19 F N 1.036 121.014 119.950 0.047 0.000 2.134 19 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 19 F C 2.082 177.940 175.800 0.096 0.000 1.097 19 F CA 0.969 58.999 58.000 0.051 0.000 1.264 19 F CB 0.104 39.063 39.000 -0.069 0.000 1.001 19 F HN -0.143 nan 8.300 nan 0.000 0.479 20 I N 0.601 121.215 120.570 0.073 0.000 2.202 20 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 20 I C 2.754 178.846 176.117 -0.042 0.000 1.091 20 I CA 1.483 62.781 61.300 -0.004 0.000 1.368 20 I CB -2.094 35.925 38.000 0.032 0.000 1.058 20 I HN 0.215 nan 8.210 nan 0.000 0.410 21 A N 0.288 123.104 122.820 -0.006 0.000 1.933 21 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 21 A C 2.226 179.785 177.584 -0.042 0.000 1.175 21 A CA 1.558 53.590 52.037 -0.009 0.000 0.628 21 A CB -0.487 18.525 19.000 0.020 0.000 0.814 21 A HN 0.493 nan 8.150 nan 0.000 0.444 22 E N -2.220 117.955 120.200 -0.041 0.000 2.190 22 E HA -0.014 4.335 4.350 -0.001 0.000 0.191 22 E C 0.182 176.630 176.600 -0.253 0.000 0.978 22 E CA 0.588 56.927 56.400 -0.103 0.000 0.839 22 E CB 0.020 29.706 29.700 -0.023 0.000 0.787 22 E HN 0.742 nan 8.360 nan 0.000 0.473 23 Y N 0.332 120.398 120.300 -0.391 0.000 2.720 23 Y HA 0.248 4.797 4.550 -0.002 0.000 0.277 23 Y C -0.318 175.412 175.900 -0.283 0.000 1.144 23 Y CA -0.069 57.780 58.100 -0.419 0.000 1.221 23 Y CB 0.915 38.883 38.460 -0.820 0.000 1.163 23 Y HN -0.228 nan 8.280 nan 0.000 0.537 24 T N 0.090 114.584 114.554 -0.099 0.000 2.809 24 T HA 0.180 4.529 4.350 -0.001 0.000 0.284 24 T C 0.728 175.390 174.700 -0.063 0.000 0.992 24 T CA -0.631 61.431 62.100 -0.064 0.000 0.957 24 T CB 1.749 70.586 68.868 -0.052 0.000 0.942 24 T HN 0.099 nan 8.240 nan 0.000 0.439 25 E N 1.970 122.140 120.200 -0.051 0.000 2.046 25 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 25 E C 0.912 177.490 176.600 -0.036 0.000 0.982 25 E CA 0.658 57.031 56.400 -0.046 0.000 0.800 25 E CB 0.033 29.711 29.700 -0.037 0.000 0.756 25 E HN 0.528 nan 8.360 nan 0.000 0.449 26 N N 1.912 120.594 118.700 -0.030 0.000 2.430 26 N HA -0.051 4.688 4.740 -0.001 0.000 0.265 26 N C 0.664 176.156 175.510 -0.030 0.000 1.100 26 N CA 0.091 53.125 53.050 -0.026 0.000 0.961 26 N CB 1.007 39.480 38.487 -0.022 0.000 1.075 26 N HN -0.075 nan 8.380 nan 0.000 0.478 27 E N 3.473 123.660 120.200 -0.022 0.000 2.110 27 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 27 E C 1.575 178.159 176.600 -0.026 0.000 0.988 27 E CA 0.979 57.368 56.400 -0.017 0.000 0.804 27 E CB -0.022 29.676 29.700 -0.003 0.000 0.745 27 E HN 0.681 nan 8.360 nan 0.000 0.458 28 R N 0.632 121.114 120.500 -0.030 0.000 2.075 28 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 28 R C 2.488 178.699 176.300 -0.149 0.000 1.126 28 R CA 0.909 56.975 56.100 -0.057 0.000 0.963 28 R CB -0.337 29.951 30.300 -0.019 0.000 0.858 28 R HN 0.119 nan 8.270 nan 0.000 0.435 29 L N 1.891 123.050 121.223 -0.105 0.000 2.012 29 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 29 L C 2.437 179.234 176.870 -0.121 0.000 1.073 29 L CA 2.065 56.837 54.840 -0.114 0.000 0.748 29 L CB -0.589 41.435 42.059 -0.058 0.000 0.891 29 L HN 0.168 nan 8.230 nan 0.000 0.431 30 K N -0.424 119.928 120.400 -0.080 0.000 2.020 30 K HA -0.275 4.045 4.320 -0.001 0.000 0.212 30 K C 2.001 178.564 176.600 -0.063 0.000 1.050 30 K CA 2.308 58.561 56.287 -0.056 0.000 0.929 30 K CB -0.250 32.229 32.500 -0.034 0.000 0.714 30 K HN 0.522 nan 8.250 nan 0.000 0.443 31 E N -0.420 119.731 120.200 -0.081 0.000 2.150 31 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 31 E C 1.891 178.383 176.600 -0.180 0.000 0.985 31 E CA 0.943 57.315 56.400 -0.047 0.000 0.814 31 E CB -0.053 29.656 29.700 0.016 0.000 0.752 31 E HN 0.466 nan 8.360 nan 0.000 0.466 32 A N 0.741 123.238 122.820 -0.538 0.000 1.929 32 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 32 A C 2.109 179.588 177.584 -0.176 0.000 1.176 32 A CA 1.056 52.592 52.037 -0.835 0.000 0.628 32 A CB -0.315 18.068 19.000 -1.029 0.000 0.816 32 A HN 0.122 nan 8.150 nan 0.000 0.444 33 M N -0.581 118.953 119.600 -0.111 0.000 2.099 33 M HA -0.076 4.403 4.480 -0.001 0.000 0.262 33 M C 2.086 178.385 176.300 -0.002 0.000 1.067 33 M CA 1.358 56.646 55.300 -0.020 0.000 1.124 33 M CB -0.500 32.088 32.600 -0.020 0.000 1.353 33 M HN 0.346 nan 8.290 nan 0.000 0.410 34 L N -1.222 119.997 121.223 -0.006 0.000 2.131 34 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 34 L C 2.583 179.488 176.870 0.058 0.000 1.092 34 L CA 1.223 56.036 54.840 -0.044 0.000 0.759 34 L CB -0.825 41.256 42.059 0.038 0.000 0.903 34 L HN 0.270 nan 8.230 nan 0.000 0.435 35 Y N 0.617 120.974 120.300 0.095 0.000 2.097 35 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 35 Y C 2.743 178.729 175.900 0.144 0.000 1.152 35 Y CA 2.046 60.269 58.100 0.205 0.000 1.136 35 Y CB -0.243 38.446 38.460 0.382 0.000 0.975 35 Y HN 0.042 nan 8.280 nan 0.000 0.498 36 S N 0.235 115.977 115.700 0.070 0.000 2.428 36 S HA -0.096 4.373 4.470 -0.001 0.000 0.230 36 S C 1.986 176.531 174.600 -0.091 0.000 1.014 36 S CA 1.299 59.475 58.200 -0.040 0.000 0.957 36 S CB -0.380 62.874 63.200 0.091 0.000 0.784 36 S HN 0.474 nan 8.310 nan 0.000 0.499 37 I N 0.865 121.376 120.570 -0.099 0.000 2.163 37 I HA -0.177 3.992 4.170 -0.001 0.000 0.240 37 I C 2.159 178.202 176.117 -0.123 0.000 1.081 37 I CA 1.172 62.390 61.300 -0.136 0.000 1.353 37 I CB -0.356 37.515 38.000 -0.215 0.000 1.054 37 I HN 0.288 nan 8.210 nan 0.000 0.407 38 H N 0.546 119.577 119.070 -0.064 0.000 2.546 38 H HA 0.109 4.664 4.556 -0.001 0.000 0.277 38 H C 2.151 177.403 175.328 -0.128 0.000 1.004 38 H CA 0.912 56.917 56.048 -0.071 0.000 1.231 38 H CB -0.128 29.611 29.762 -0.040 0.000 1.382 38 H HN 0.326 nan 8.280 nan 0.000 0.580 39 A N 0.586 123.338 122.820 -0.114 0.000 2.172 39 A HA 0.237 4.557 4.320 -0.001 0.000 0.216 39 A C 1.586 179.136 177.584 -0.057 0.000 1.154 39 A CA 1.024 52.960 52.037 -0.168 0.000 0.701 39 A CB -0.511 18.301 19.000 -0.313 0.000 0.789 39 A HN 0.558 nan 8.150 nan 0.000 0.465 40 G N -2.521 106.269 108.800 -0.017 0.000 2.693 40 G HA2 0.416 4.376 3.960 -0.001 0.000 0.226 40 G HA3 0.416 4.376 3.960 -0.001 0.000 0.226 40 G C 0.392 175.307 174.900 0.025 0.000 1.354 40 G CA -0.244 44.866 45.100 0.016 0.000 0.873 40 G HN 2.299 nan 8.290 nan 0.000 0.562 41 G N -2.236 106.591 108.800 0.045 0.000 2.320 41 G HA2 0.576 4.535 3.960 -0.001 0.000 0.297 41 G HA3 0.576 4.535 3.960 -0.001 0.000 0.297 41 G C 0.265 175.205 174.900 0.068 0.000 1.344 41 G CA 0.426 45.568 45.100 0.070 0.000 0.851 41 G HN 0.907 nan 8.290 nan 0.000 0.567 42 K N -0.004 120.444 120.400 0.079 0.000 2.365 42 K HA 0.026 4.345 4.320 -0.001 0.000 0.199 42 K C 0.785 177.410 176.600 0.041 0.000 1.045 42 K CA 0.480 56.806 56.287 0.065 0.000 0.962 42 K CB -0.027 32.523 32.500 0.084 0.000 0.759 42 K HN 0.429 nan 8.250 nan 0.000 0.469 43 R N 0.154 120.673 120.500 0.032 0.000 3.641 43 R HA -0.189 4.150 4.340 -0.001 0.000 0.286 43 R C 1.045 177.325 176.300 -0.033 0.000 1.153 43 R CA 0.416 56.521 56.100 0.009 0.000 0.775 43 R CB -2.433 27.883 30.300 0.028 0.000 1.215 43 R HN 0.260 nan 8.270 nan 0.000 0.474 44 L N 0.851 122.025 121.223 -0.082 0.000 2.042 44 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 44 L C 2.431 179.212 176.870 -0.149 0.000 1.076 44 L CA 2.171 56.938 54.840 -0.123 0.000 0.749 44 L CB -0.202 41.727 42.059 -0.216 0.000 0.893 44 L HN 0.241 nan 8.230 nan 0.000 0.432 45 R N -0.064 120.325 120.500 -0.184 0.000 2.062 45 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 45 R C -0.320 175.939 176.300 -0.070 0.000 1.136 45 R CA 1.816 57.832 56.100 -0.140 0.000 0.948 45 R CB -1.894 28.310 30.300 -0.161 0.000 0.845 45 R HN 0.436 nan 8.270 nan 0.000 0.430 46 P HA -0.168 nan 4.420 nan 0.000 0.218 46 P C 1.302 178.588 177.300 -0.023 0.000 1.149 46 P CA 0.990 64.079 63.100 -0.019 0.000 0.817 46 P CB 0.035 31.739 31.700 0.007 0.000 0.785 47 L N -0.407 120.806 121.223 -0.017 0.000 2.042 47 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 47 L C 2.580 179.432 176.870 -0.031 0.000 1.076 47 L CA 1.666 56.513 54.840 0.012 0.000 0.749 47 L CB -1.529 40.547 42.059 0.027 0.000 0.893 47 L HN -0.171 nan 8.230 nan 0.000 0.432 48 L N -1.981 119.185 121.223 -0.095 0.000 2.017 48 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 48 L C 2.430 179.226 176.870 -0.123 0.000 1.073 48 L CA 1.198 55.953 54.840 -0.141 0.000 0.745 48 L CB -0.666 41.285 42.059 -0.180 0.000 0.894 48 L HN 0.112 nan 8.230 nan 0.000 0.432 49 V N 0.246 120.097 119.914 -0.104 0.000 2.252 49 V HA -0.341 3.779 4.120 -0.001 0.000 0.249 49 V C 2.360 178.364 176.094 -0.150 0.000 1.056 49 V CA 2.046 64.271 62.300 -0.124 0.000 1.022 49 V CB -0.489 31.270 31.823 -0.106 0.000 0.641 49 V HN 0.362 nan 8.190 nan 0.000 0.445 50 L N -0.577 120.566 121.223 -0.135 0.000 2.109 50 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 50 L C 2.599 179.384 176.870 -0.143 0.000 1.086 50 L CA 1.748 56.487 54.840 -0.168 0.000 0.760 50 L CB -1.014 40.953 42.059 -0.153 0.000 0.910 50 L HN 0.370 nan 8.230 nan 0.000 0.437 51 T N -1.153 113.323 114.554 -0.130 0.000 2.788 51 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 51 T C 1.917 176.355 174.700 -0.436 0.000 1.044 51 T CA 1.806 63.668 62.100 -0.397 0.000 1.139 51 T CB -0.214 68.482 68.868 -0.286 0.000 0.867 51 T HN 0.324 nan 8.240 nan 0.000 0.454 52 T N 1.815 116.207 114.554 -0.270 0.000 2.777 52 T HA -0.044 4.305 4.350 -0.001 0.000 0.266 52 T C 2.210 176.852 174.700 -0.098 0.000 1.040 52 T CA 0.771 62.759 62.100 -0.188 0.000 1.141 52 T CB -0.456 68.368 68.868 -0.073 0.000 0.868 52 T HN 0.159 nan 8.240 nan 0.000 0.444 53 V N 1.803 121.635 119.914 -0.137 0.000 2.343 53 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 53 V C 2.878 178.834 176.094 -0.230 0.000 1.051 53 V CA 1.677 63.904 62.300 -0.122 0.000 1.036 53 V CB -1.203 30.484 31.823 -0.227 0.000 0.654 53 V HN 0.522 nan 8.190 nan 0.000 0.451 54 A N 0.140 122.653 122.820 -0.511 0.000 1.877 54 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 54 A C 2.464 179.704 177.584 -0.573 0.000 1.186 54 A CA 2.016 53.576 52.037 -0.794 0.000 0.620 54 A CB -0.871 17.236 19.000 -1.487 0.000 0.822 54 A HN 0.583 nan 8.150 nan 0.000 0.443 55 A N -1.154 121.290 122.820 -0.627 0.000 1.986 55 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 55 A C 1.637 178.882 177.584 -0.564 0.000 1.171 55 A CA 1.485 53.110 52.037 -0.687 0.000 0.640 55 A CB -0.761 17.730 19.000 -0.848 0.000 0.811 55 A HN 0.537 nan 8.150 nan 0.000 0.451 56 F N -0.764 119.178 119.950 -0.013 0.000 2.664 56 F HA 0.221 4.747 4.527 -0.001 0.000 0.301 56 F C 0.773 176.660 175.800 0.145 0.000 1.126 56 F CA 0.327 58.423 58.000 0.160 0.000 1.373 56 F CB -0.214 38.891 39.000 0.174 0.000 1.042 56 F HN 0.257 nan 8.300 nan 0.000 0.535 57 Q N 0.721 120.601 119.800 0.133 0.000 2.475 57 Q HA -0.269 4.071 4.340 -0.001 0.000 0.280 57 Q C 0.151 176.228 176.000 0.129 0.000 1.234 57 Q CA 0.631 56.474 55.803 0.066 0.000 0.873 57 Q CB -1.076 27.596 28.738 -0.109 0.000 1.256 57 Q HN 0.494 nan 8.270 nan 0.000 0.475 58 K N 1.095 121.525 120.400 0.050 0.000 2.159 58 K HA 0.332 4.651 4.320 -0.001 0.000 0.266 58 K C -0.345 176.272 176.600 0.028 0.000 0.975 58 K CA -0.496 55.664 56.287 -0.213 0.000 0.865 58 K CB 1.092 33.234 32.500 -0.597 0.000 1.087 58 K HN 0.182 nan 8.250 nan 0.000 0.446 59 E N 4.161 124.335 120.200 -0.042 0.000 2.360 59 E HA 0.018 4.367 4.350 -0.001 0.000 0.269 59 E C -0.179 176.355 176.600 -0.111 0.000 1.022 59 E CA -0.577 55.748 56.400 -0.125 0.000 0.887 59 E CB 0.609 30.186 29.700 -0.204 0.000 0.990 59 E HN 0.442 nan 8.360 nan 0.000 0.426 60 M N 3.374 122.922 119.600 -0.087 0.000 2.252 60 M HA 0.049 4.528 4.480 -0.001 0.000 0.348 60 M C -0.120 176.126 176.300 -0.089 0.000 1.334 60 M CA 1.229 56.417 55.300 -0.185 0.000 1.071 60 M CB 0.089 32.573 32.600 -0.193 0.000 1.763 60 M HN 0.500 nan 8.290 nan 0.000 0.452 61 E N 0.877 120.991 120.200 -0.144 0.000 2.359 61 E HA 0.357 4.707 4.350 -0.001 0.000 0.266 61 E C 0.651 177.271 176.600 0.032 0.000 0.920 61 E CA -0.716 55.671 56.400 -0.020 0.000 0.788 61 E CB 1.267 30.940 29.700 -0.045 0.000 1.279 61 E HN 0.589 nan 8.360 nan 0.000 0.438 62 T N 1.289 115.924 114.554 0.135 0.000 2.635 62 T HA -0.310 4.039 4.350 -0.001 0.000 0.265 62 T C 1.749 176.504 174.700 0.091 0.000 1.058 62 T CA 2.196 64.398 62.100 0.170 0.000 1.162 62 T CB -0.281 68.640 68.868 0.089 0.000 0.859 62 T HN 0.586 nan 8.240 nan 0.000 0.449 63 Q N 1.290 121.093 119.800 0.004 0.000 2.226 63 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 63 Q C 1.394 177.343 176.000 -0.085 0.000 0.975 63 Q CA 1.614 57.395 55.803 -0.036 0.000 0.866 63 Q CB -0.476 28.235 28.738 -0.044 0.000 0.915 63 Q HN 0.506 nan 8.270 nan 0.000 0.440 64 D N 0.633 120.931 120.400 -0.170 0.000 2.097 64 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 64 D C 1.849 177.985 176.300 -0.273 0.000 0.984 64 D CA 1.178 55.007 54.000 -0.285 0.000 0.826 64 D CB -0.504 40.019 40.800 -0.461 0.000 0.973 64 D HN 0.355 nan 8.370 nan 0.000 0.460 65 Y N 1.528 121.789 120.300 -0.066 0.000 2.242 65 Y HA -0.096 4.453 4.550 -0.002 0.000 0.291 65 Y C 2.631 178.493 175.900 -0.063 0.000 1.137 65 Y CA 0.791 58.857 58.100 -0.056 0.000 1.181 65 Y CB -0.540 37.897 38.460 -0.039 0.000 0.989 65 Y HN 0.019 nan 8.280 nan 0.000 0.527 66 Q N -0.473 119.366 119.800 0.065 0.000 2.050 66 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 66 Q C 2.396 178.358 176.000 -0.063 0.000 0.980 66 Q CA 1.912 57.699 55.803 -0.027 0.000 0.840 66 Q CB -0.427 28.280 28.738 -0.051 0.000 0.898 66 Q HN 0.320 nan 8.270 nan 0.000 0.424 67 V N 0.988 120.873 119.914 -0.049 0.000 2.343 67 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 67 V C 2.264 178.361 176.094 0.004 0.000 1.051 67 V CA 1.830 64.118 62.300 -0.020 0.000 1.036 67 V CB -1.001 30.809 31.823 -0.021 0.000 0.654 67 V HN 0.412 nan 8.190 nan 0.000 0.451 68 A N -0.049 122.762 122.820 -0.015 0.000 1.902 68 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 68 A C 2.414 180.000 177.584 0.003 0.000 1.181 68 A CA 2.155 54.192 52.037 0.001 0.000 0.623 68 A CB -0.742 18.256 19.000 -0.003 0.000 0.818 68 A HN 0.573 nan 8.150 nan 0.000 0.443 69 A N -0.961 121.854 122.820 -0.009 0.000 1.898 69 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 69 A C 2.473 180.007 177.584 -0.084 0.000 1.181 69 A CA 2.062 54.079 52.037 -0.033 0.000 0.620 69 A CB -0.995 17.982 19.000 -0.039 0.000 0.819 69 A HN 0.559 nan 8.150 nan 0.000 0.442 70 S N -0.622 114.997 115.700 -0.134 0.000 2.359 70 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 70 S C 1.961 176.451 174.600 -0.183 0.000 1.035 70 S CA 1.715 59.789 58.200 -0.209 0.000 1.018 70 S CB -0.476 62.572 63.200 -0.253 0.000 0.876 70 S HN 0.502 nan 8.310 nan 0.000 0.448 71 L N 1.955 123.115 121.223 -0.106 0.000 2.046 71 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 71 L C 2.289 179.146 176.870 -0.022 0.000 1.077 71 L CA 2.443 57.237 54.840 -0.077 0.000 0.747 71 L CB -1.003 41.096 42.059 0.066 0.000 0.896 71 L HN 0.318 nan 8.230 nan 0.000 0.432 72 E N -0.773 119.428 120.200 0.001 0.000 2.204 72 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 72 E C 2.078 178.712 176.600 0.055 0.000 0.989 72 E CA 1.467 57.896 56.400 0.049 0.000 0.824 72 E CB -0.228 29.494 29.700 0.036 0.000 0.756 72 E HN 0.550 nan 8.360 nan 0.000 0.477 73 M N -0.363 119.238 119.600 0.002 0.000 2.117 73 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 73 M C 1.787 178.122 176.300 0.060 0.000 1.065 73 M CA 0.994 56.298 55.300 0.006 0.000 1.114 73 M CB -0.204 32.371 32.600 -0.041 0.000 1.361 73 M HN 0.165 nan 8.290 nan 0.000 0.408 74 I N -0.493 120.102 120.570 0.041 0.000 2.142 74 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 74 I C 2.477 178.652 176.117 0.096 0.000 1.078 74 I CA 1.937 63.331 61.300 0.155 0.000 1.343 74 I CB -1.519 36.487 38.000 0.011 0.000 1.046 74 I HN 0.359 nan 8.210 nan 0.000 0.405 75 H N 1.341 120.384 119.070 -0.046 0.000 2.319 75 H HA -0.165 4.391 4.556 0.001 0.000 0.297 75 H C 2.202 177.475 175.328 -0.090 0.000 1.097 75 H CA 2.629 58.630 56.048 -0.078 0.000 1.285 75 H CB -0.293 29.441 29.762 -0.047 0.000 1.368 75 H HN 0.203 nan 8.280 nan 0.000 0.495 76 T N 0.212 114.687 114.554 -0.131 0.000 2.746 76 T HA -0.218 4.132 4.350 -0.001 0.000 0.267 76 T C 1.733 176.358 174.700 -0.125 0.000 1.039 76 T CA 1.556 63.566 62.100 -0.149 0.000 1.142 76 T CB -0.777 68.074 68.868 -0.028 0.000 0.866 76 T HN 0.621 nan 8.240 nan 0.000 0.444 77 Y N 3.121 123.344 120.300 -0.128 0.000 2.128 77 Y HA -0.185 4.362 4.550 -0.004 0.000 0.284 77 Y C 2.579 178.358 175.900 -0.203 0.000 1.154 77 Y CA 1.451 59.445 58.100 -0.176 0.000 1.149 77 Y CB -1.078 37.269 38.460 -0.188 0.000 0.976 77 Y HN 0.258 nan 8.280 nan 0.000 0.505 78 S N 0.714 115.793 115.700 -1.034 0.000 2.399 78 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 78 S C 1.945 176.311 174.600 -0.388 0.000 1.022 78 S CA 1.425 59.065 58.200 -0.932 0.000 0.983 78 S CB -1.100 61.714 63.200 -0.643 0.000 0.803 78 S HN 0.584 nan 8.310 nan 0.000 0.480 79 L N 0.715 121.741 121.223 -0.329 0.000 2.027 79 L HA -0.007 4.332 4.340 -0.001 0.000 0.206 79 L C 2.674 179.525 176.870 -0.031 0.000 1.074 79 L CA 1.332 56.067 54.840 -0.176 0.000 0.745 79 L CB -0.696 41.230 42.059 -0.223 0.000 0.898 79 L HN 0.304 nan 8.230 nan 0.000 0.433 80 I N -0.654 119.916 120.570 0.000 0.000 2.151 80 I HA -0.382 3.788 4.170 -0.001 0.000 0.243 80 I C 2.520 178.787 176.117 0.251 0.000 1.080 80 I CA 1.680 63.070 61.300 0.149 0.000 1.339 80 I CB -0.570 37.531 38.000 0.169 0.000 1.039 80 I HN 0.337 nan 8.210 nan 0.000 0.409 81 H N 0.040 119.128 119.070 0.031 0.000 2.357 81 H HA -0.146 4.414 4.556 0.008 0.000 0.301 81 H C 1.756 177.079 175.328 -0.007 0.000 1.082 81 H CA 0.977 57.042 56.048 0.030 0.000 1.342 81 H CB 0.072 29.876 29.762 0.070 0.000 1.389 81 H HN 0.322 nan 8.280 nan 0.000 0.511 82 D N 0.520 120.976 120.400 0.093 0.000 2.178 82 D HA -0.121 4.519 4.640 -0.001 0.000 0.201 82 D C 1.571 177.900 176.300 0.048 0.000 0.980 82 D CA 0.900 54.927 54.000 0.044 0.000 0.842 82 D CB -0.325 40.481 40.800 0.009 0.000 0.948 82 D HN 0.352 nan 8.370 nan 0.000 0.472 83 D N 0.125 120.575 120.400 0.084 0.000 2.264 83 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 83 D C 0.800 177.127 176.300 0.046 0.000 0.966 83 D CA 0.110 54.196 54.000 0.143 0.000 0.864 83 D CB -0.027 40.927 40.800 0.258 0.000 0.933 83 D HN 0.245 nan 8.370 nan 0.000 0.499 84 L N 1.205 122.350 121.223 -0.130 0.000 2.529 84 L HA -0.051 4.288 4.340 -0.001 0.000 0.287 84 L C -1.075 175.610 176.870 -0.308 0.000 1.241 84 L CA -0.948 53.633 54.840 -0.431 0.000 0.857 84 L CB 0.095 42.008 42.059 -0.244 0.000 1.113 84 L HN -0.141 nan 8.230 nan 0.000 0.504 85 P HA -0.218 nan 4.420 nan 0.000 0.217 85 P C 1.123 178.375 177.300 -0.080 0.000 1.148 85 P CA 1.585 64.606 63.100 -0.131 0.000 0.828 85 P CB 0.178 31.824 31.700 -0.089 0.000 0.783 86 A N -2.342 120.422 122.820 -0.094 0.000 2.067 86 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 86 A C 1.780 179.341 177.584 -0.040 0.000 1.158 86 A CA 1.302 53.304 52.037 -0.058 0.000 0.661 86 A CB -0.757 18.206 19.000 -0.063 0.000 0.801 86 A HN 0.081 nan 8.150 nan 0.000 0.452 87 M N -1.609 117.965 119.600 -0.044 0.000 2.276 87 M HA 0.171 4.651 4.480 -0.001 0.000 0.202 87 M C 0.667 176.966 176.300 -0.001 0.000 1.530 87 M CA 0.103 55.394 55.300 -0.015 0.000 1.810 87 M CB -0.999 31.598 32.600 -0.006 0.000 1.057 87 M HN 0.059 nan 8.290 nan 0.000 0.864 88 D N 0.475 120.882 120.400 0.012 0.000 2.312 88 D HA -0.056 4.583 4.640 -0.001 0.000 0.211 88 D C -0.187 176.135 176.300 0.036 0.000 0.964 88 D CA 0.957 54.974 54.000 0.028 0.000 0.877 88 D CB -0.250 40.574 40.800 0.040 0.000 0.924 88 D HN 0.460 nan 8.370 nan 0.000 0.515 89 D N 1.413 121.831 120.400 0.030 0.000 2.746 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.241 89 D C -1.304 175.066 176.300 0.116 0.000 1.140 89 D CA 0.412 54.445 54.000 0.055 0.000 0.707 89 D CB -0.849 39.972 40.800 0.034 0.000 1.034 89 D HN 0.110 nan 8.370 nan 0.000 0.423 90 D N 0.516 121.020 120.400 0.173 0.000 2.193 90 D HA 0.201 4.841 4.640 -0.001 0.000 0.244 90 D C 0.906 177.295 176.300 0.148 0.000 1.064 90 D CA -0.489 53.596 54.000 0.142 0.000 0.845 90 D CB 1.320 42.189 40.800 0.115 0.000 1.148 90 D HN 0.069 nan 8.370 nan 0.000 0.464 91 D N 0.782 121.224 120.400 0.070 0.000 2.305 91 D HA 0.128 4.767 4.640 -0.001 0.000 0.206 91 D C 0.271 176.561 176.300 -0.017 0.000 0.974 91 D CA 0.620 54.620 54.000 0.001 0.000 0.871 91 D CB 0.690 41.495 40.800 0.008 0.000 0.947 91 D HN 0.294 nan 8.370 nan 0.000 0.516 92 L N -0.307 120.928 121.223 0.020 0.000 2.388 92 L HA 0.544 4.883 4.340 -0.001 0.000 0.264 92 L C -0.341 176.554 176.870 0.041 0.000 0.998 92 L CA -0.979 53.877 54.840 0.027 0.000 0.817 92 L CB 2.968 45.041 42.059 0.023 0.000 1.338 92 L HN -0.320 nan 8.230 nan 0.000 0.414 93 R N 1.729 122.255 120.500 0.044 0.000 2.510 93 R HA 0.484 4.823 4.340 -0.001 0.000 0.287 93 R C -0.459 175.859 176.300 0.030 0.000 1.084 93 R CA -0.704 55.421 56.100 0.041 0.000 0.934 93 R CB 1.209 31.538 30.300 0.048 0.000 1.201 93 R HN 0.616 nan 8.270 nan 0.000 0.431 94 R N 3.110 123.626 120.500 0.028 0.000 3.531 94 R HA -0.169 4.170 4.340 -0.001 0.000 0.280 94 R C 0.693 177.005 176.300 0.019 0.000 1.130 94 R CA 1.273 57.386 56.100 0.022 0.000 0.757 94 R CB -1.707 28.601 30.300 0.013 0.000 1.218 94 R HN 1.269 nan 8.270 nan 0.000 0.454 95 G N -0.790 108.023 108.800 0.023 0.000 2.186 95 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.266 95 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.266 95 G C 0.028 174.945 174.900 0.028 0.000 0.982 95 G CA 1.191 46.304 45.100 0.022 0.000 0.670 95 G HN 0.461 nan 8.290 nan 0.000 0.533 96 K N 0.685 121.108 120.400 0.038 0.000 2.328 96 K HA 0.560 4.879 4.320 -0.001 0.000 0.246 96 K C -2.526 174.129 176.600 0.091 0.000 0.955 96 K CA -2.287 54.041 56.287 0.069 0.000 0.817 96 K CB 2.523 35.063 32.500 0.066 0.000 1.208 96 K HN -0.054 nan 8.250 nan 0.000 0.432 97 P HA -0.046 nan 4.420 nan 0.000 0.269 97 P C -0.392 176.986 177.300 0.130 0.000 1.209 97 P CA -0.184 62.949 63.100 0.054 0.000 0.776 97 P CB 0.315 32.000 31.700 -0.025 0.000 0.876 98 T N -1.135 113.423 114.554 0.007 0.000 2.813 98 T HA 0.048 4.397 4.350 -0.001 0.000 0.297 98 T C 1.427 176.157 174.700 0.051 0.000 1.036 98 T CA -0.556 61.569 62.100 0.042 0.000 1.044 98 T CB 0.232 69.067 68.868 -0.054 0.000 0.993 98 T HN 0.380 nan 8.240 nan 0.000 0.535 99 N N 1.325 120.168 118.700 0.239 0.000 2.061 99 N HA -0.249 4.491 4.740 -0.001 0.000 0.193 99 N C 1.876 177.520 175.510 0.223 0.000 1.030 99 N CA 2.154 55.401 53.050 0.328 0.000 0.856 99 N CB -0.500 38.215 38.487 0.379 0.000 1.023 99 N HN 0.911 nan 8.380 nan 0.000 0.424 100 H N -0.416 118.748 119.070 0.157 0.000 2.457 100 H HA 0.040 4.597 4.556 0.001 0.000 0.294 100 H C 1.230 176.585 175.328 0.045 0.000 1.064 100 H CA 0.747 56.859 56.048 0.107 0.000 1.330 100 H CB -0.102 29.708 29.762 0.081 0.000 1.395 100 H HN 0.062 nan 8.280 nan 0.000 0.541 101 K N 1.028 121.189 120.400 -0.397 0.000 2.155 101 K HA 0.032 4.351 4.320 -0.001 0.000 0.203 101 K C 2.393 178.848 176.600 -0.242 0.000 1.052 101 K CA 0.706 56.829 56.287 -0.274 0.000 0.948 101 K CB -0.213 32.107 32.500 -0.300 0.000 0.728 101 K HN 0.258 nan 8.250 nan 0.000 0.448 102 V N -0.273 119.442 119.914 -0.332 0.000 2.379 102 V HA -0.089 4.030 4.120 -0.001 0.000 0.243 102 V C 1.565 177.283 176.094 -0.627 0.000 1.035 102 V CA 1.449 63.367 62.300 -0.638 0.000 1.035 102 V CB -0.339 30.788 31.823 -1.161 0.000 0.673 102 V HN 0.054 nan 8.190 nan 0.000 0.457 103 F N 0.014 119.899 119.950 -0.109 0.000 2.682 103 F HA 0.614 5.137 4.527 -0.006 0.000 0.308 103 F C 1.204 177.000 175.800 -0.006 0.000 1.093 103 F CA 0.358 58.325 58.000 -0.056 0.000 1.244 103 F CB 0.237 39.212 39.000 -0.042 0.000 1.052 103 F HN 0.276 nan 8.300 nan 0.000 0.573 104 G N 0.811 109.698 108.800 0.145 0.000 2.730 104 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 104 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 104 G C 0.359 175.362 174.900 0.171 0.000 1.343 104 G CA -0.373 44.805 45.100 0.131 0.000 0.826 104 G HN 0.260 nan 8.290 nan 0.000 0.582 105 E N 0.278 120.558 120.200 0.134 0.000 2.106 105 E HA -0.002 4.348 4.350 -0.001 0.000 0.192 105 E C 2.965 179.609 176.600 0.075 0.000 0.984 105 E CA 1.495 57.957 56.400 0.103 0.000 0.806 105 E CB -0.114 29.606 29.700 0.034 0.000 0.750 105 E HN 0.837 nan 8.360 nan 0.000 0.458 106 A N 0.816 123.674 122.820 0.063 0.000 1.902 106 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 106 A C 2.367 179.989 177.584 0.063 0.000 1.181 106 A CA 1.919 53.985 52.037 0.048 0.000 0.623 106 A CB -0.897 18.126 19.000 0.039 0.000 0.818 106 A HN 0.178 nan 8.150 nan 0.000 0.443 107 T N 0.218 114.822 114.554 0.084 0.000 2.788 107 T HA 0.011 4.360 4.350 -0.001 0.000 0.268 107 T C 2.179 176.928 174.700 0.081 0.000 1.044 107 T CA 1.493 63.634 62.100 0.068 0.000 1.139 107 T CB -0.381 68.539 68.868 0.088 0.000 0.867 107 T HN 0.592 nan 8.240 nan 0.000 0.454 108 A N 1.113 124.020 122.820 0.145 0.000 1.898 108 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 108 A C 2.261 179.973 177.584 0.215 0.000 1.181 108 A CA 1.015 53.169 52.037 0.194 0.000 0.620 108 A CB -0.731 18.424 19.000 0.259 0.000 0.819 108 A HN 0.493 nan 8.150 nan 0.000 0.442 109 I N -0.136 120.519 120.570 0.142 0.000 2.163 109 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 109 I C 2.361 178.622 176.117 0.241 0.000 1.085 109 I CA 1.354 62.730 61.300 0.126 0.000 1.347 109 I CB -0.339 37.649 38.000 -0.020 0.000 1.044 109 I HN 0.290 nan 8.210 nan 0.000 0.408 110 L N 0.177 121.478 121.223 0.129 0.000 2.093 110 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 110 L C 2.844 179.762 176.870 0.081 0.000 1.085 110 L CA 1.070 55.964 54.840 0.090 0.000 0.755 110 L CB -0.772 41.313 42.059 0.043 0.000 0.904 110 L HN 0.232 nan 8.230 nan 0.000 0.435 111 A N 0.634 123.500 122.820 0.077 0.000 1.908 111 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 111 A C 2.418 180.044 177.584 0.070 0.000 1.181 111 A CA 1.842 53.908 52.037 0.049 0.000 0.627 111 A CB -1.269 17.747 19.000 0.026 0.000 0.818 111 A HN 0.434 nan 8.150 nan 0.000 0.445 112 G N -0.155 108.724 108.800 0.133 0.000 2.421 112 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 112 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 112 G C 1.126 175.953 174.900 -0.122 0.000 1.171 112 G CA 1.227 46.324 45.100 -0.005 0.000 0.775 112 G HN 0.460 nan 8.290 nan 0.000 0.543 113 D N 0.623 121.027 120.400 0.007 0.000 2.149 113 D HA -0.066 4.573 4.640 -0.001 0.000 0.198 113 D C 2.611 178.864 176.300 -0.079 0.000 0.990 113 D CA 1.320 55.286 54.000 -0.057 0.000 0.839 113 D CB -0.688 40.138 40.800 0.043 0.000 0.948 113 D HN 0.339 nan 8.370 nan 0.000 0.460 114 G N 0.229 109.015 108.800 -0.023 0.000 2.403 114 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.216 114 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.216 114 G C 1.781 176.682 174.900 0.002 0.000 1.154 114 G CA 0.068 45.167 45.100 -0.002 0.000 0.784 114 G HN 0.231 nan 8.290 nan 0.000 0.538 115 L N -0.293 120.924 121.223 -0.010 0.000 2.056 115 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 115 L C 2.647 179.489 176.870 -0.047 0.000 1.078 115 L CA 0.387 55.234 54.840 0.011 0.000 0.749 115 L CB -0.368 41.726 42.059 0.057 0.000 0.901 115 L HN 0.224 nan 8.230 nan 0.000 0.433 116 L N -0.355 120.729 121.223 -0.231 0.000 1.990 116 L HA -0.240 4.099 4.340 -0.001 0.000 0.213 116 L C 2.435 179.269 176.870 -0.061 0.000 1.072 116 L CA 2.363 56.978 54.840 -0.375 0.000 0.755 116 L CB -1.028 40.464 42.059 -0.945 0.000 0.889 116 L HN 0.194 nan 8.230 nan 0.000 0.432 117 T N -0.517 114.017 114.554 -0.033 0.000 2.788 117 T HA -0.078 4.271 4.350 -0.001 0.000 0.268 117 T C 1.734 176.504 174.700 0.115 0.000 1.044 117 T CA 1.120 63.263 62.100 0.072 0.000 1.139 117 T CB -0.992 67.895 68.868 0.033 0.000 0.867 117 T HN 0.598 nan 8.240 nan 0.000 0.454 118 G N 1.289 110.144 108.800 0.093 0.000 2.440 118 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.218 118 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.218 118 G C 1.845 176.734 174.900 -0.017 0.000 1.154 118 G CA 0.897 46.100 45.100 0.172 0.000 0.767 118 G HN 0.581 nan 8.290 nan 0.000 0.552 119 A N 0.505 123.260 122.820 -0.109 0.000 1.883 119 A HA 0.056 4.376 4.320 -0.001 0.000 0.217 119 A C 2.171 179.513 177.584 -0.404 0.000 1.186 119 A CA 1.569 53.425 52.037 -0.302 0.000 0.624 119 A CB -0.578 18.203 19.000 -0.365 0.000 0.822 119 A HN 0.303 nan 8.150 nan 0.000 0.444 120 F N -0.349 119.526 119.950 -0.124 0.000 2.186 120 F HA -0.117 4.408 4.527 -0.002 0.000 0.299 120 F C 2.615 178.351 175.800 -0.106 0.000 1.090 120 F CA 1.607 59.543 58.000 -0.108 0.000 1.307 120 F CB -0.512 38.438 39.000 -0.082 0.000 1.019 120 F HN 0.344 nan 8.300 nan 0.000 0.489 121 Q N 0.330 120.168 119.800 0.064 0.000 2.020 121 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 121 Q C 2.263 178.155 176.000 -0.180 0.000 0.982 121 Q CA 1.632 57.460 55.803 0.041 0.000 0.838 121 Q CB -0.385 28.481 28.738 0.214 0.000 0.899 121 Q HN 0.398 nan 8.270 nan 0.000 0.423 122 L N 0.588 121.456 121.223 -0.591 0.000 1.990 122 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 122 L C 2.188 178.810 176.870 -0.413 0.000 1.072 122 L CA 1.663 55.951 54.840 -0.919 0.000 0.755 122 L CB -0.912 40.402 42.059 -1.241 0.000 0.889 122 L HN 0.384 nan 8.230 nan 0.000 0.432 123 L N -0.401 120.647 121.223 -0.292 0.000 2.042 123 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 123 L C 2.846 179.671 176.870 -0.075 0.000 1.076 123 L CA 2.177 56.923 54.840 -0.157 0.000 0.749 123 L CB -1.007 40.966 42.059 -0.144 0.000 0.893 123 L HN 0.682 nan 8.230 nan 0.000 0.432 124 S N -1.467 114.207 115.700 -0.043 0.000 2.399 124 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 124 S C 1.776 176.372 174.600 -0.008 0.000 1.022 124 S CA 1.292 59.493 58.200 0.002 0.000 0.983 124 S CB -0.648 62.574 63.200 0.037 0.000 0.803 124 S HN 0.477 nan 8.310 nan 0.000 0.480 125 L N 2.358 123.555 121.223 -0.043 0.000 2.607 125 L HA 0.273 4.613 4.340 -0.001 0.000 0.228 125 L C 1.164 178.013 176.870 -0.034 0.000 1.123 125 L CA -0.159 54.669 54.840 -0.020 0.000 0.890 125 L CB -0.115 41.938 42.059 -0.011 0.000 1.103 125 L HN 0.393 nan 8.230 nan 0.000 0.468 126 S N -1.480 114.184 115.700 -0.060 0.000 2.617 126 S HA 0.013 4.483 4.470 -0.001 0.000 0.259 126 S C 0.706 175.295 174.600 -0.019 0.000 1.301 126 S CA -0.468 57.700 58.200 -0.053 0.000 0.984 126 S CB 1.014 64.171 63.200 -0.072 0.000 0.954 126 S HN 0.137 nan 8.310 nan 0.000 0.572 127 Q N -0.163 119.630 119.800 -0.012 0.000 2.466 127 Q HA 0.315 4.655 4.340 -0.001 0.000 0.210 127 Q C -0.192 175.803 176.000 -0.008 0.000 0.961 127 Q CA 0.142 55.944 55.803 -0.002 0.000 0.953 127 Q CB -0.631 28.110 28.738 0.005 0.000 1.011 127 Q HN 0.610 nan 8.270 nan 0.000 0.516 128 L N -0.009 121.205 121.223 -0.015 0.000 2.439 128 L HA 0.198 4.538 4.340 -0.001 0.000 0.269 128 L C 1.009 177.875 176.870 -0.006 0.000 1.179 128 L CA -0.337 54.493 54.840 -0.015 0.000 0.828 128 L CB 0.382 42.431 42.059 -0.016 0.000 1.106 128 L HN 0.177 nan 8.230 nan 0.000 0.467 129 G N 1.544 110.340 108.800 -0.007 0.000 2.606 129 G HA2 0.277 4.236 3.960 -0.001 0.000 0.252 129 G HA3 0.277 4.236 3.960 -0.001 0.000 0.252 129 G C 0.920 175.821 174.900 0.001 0.000 1.206 129 G CA -0.609 44.490 45.100 -0.002 0.000 0.861 129 G HN 0.676 nan 8.290 nan 0.000 0.561 130 L N 0.814 122.040 121.223 0.004 0.000 2.013 130 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 130 L C 3.218 180.092 176.870 0.008 0.000 1.073 130 L CA 2.058 56.903 54.840 0.007 0.000 0.753 130 L CB -0.378 41.685 42.059 0.008 0.000 0.890 130 L HN 0.686 nan 8.230 nan 0.000 0.432 131 S N -1.292 114.410 115.700 0.004 0.000 2.414 131 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 131 S C 1.741 176.343 174.600 0.004 0.000 1.022 131 S CA 0.624 58.826 58.200 0.004 0.000 0.958 131 S CB -0.239 62.960 63.200 -0.001 0.000 0.797 131 S HN 0.429 nan 8.310 nan 0.000 0.493 132 E N 1.505 121.704 120.200 -0.002 0.000 2.072 132 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 132 E C 2.093 178.698 176.600 0.008 0.000 0.985 132 E CA 0.943 57.339 56.400 -0.007 0.000 0.801 132 E CB -0.131 29.557 29.700 -0.020 0.000 0.750 132 E HN 0.602 nan 8.360 nan 0.000 0.452 133 K N 0.774 121.181 120.400 0.011 0.000 2.009 133 K HA -0.170 4.149 4.320 -0.001 0.000 0.210 133 K C 2.078 178.703 176.600 0.042 0.000 1.049 133 K CA 1.340 57.641 56.287 0.022 0.000 0.929 133 K CB -0.042 32.468 32.500 0.016 0.000 0.714 133 K HN -0.048 nan 8.250 nan 0.000 0.440 134 V N 1.445 121.380 119.914 0.035 0.000 2.358 134 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 134 V C 2.259 178.386 176.094 0.055 0.000 1.047 134 V CA 1.515 63.840 62.300 0.042 0.000 1.035 134 V CB -0.409 31.431 31.823 0.027 0.000 0.658 134 V HN 0.379 nan 8.190 nan 0.000 0.452 135 L N -0.332 120.918 121.223 0.045 0.000 2.012 135 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 135 L C 2.139 179.068 176.870 0.098 0.000 1.073 135 L CA 1.988 56.859 54.840 0.052 0.000 0.748 135 L CB -0.520 41.553 42.059 0.023 0.000 0.891 135 L HN 0.202 nan 8.230 nan 0.000 0.431 136 L N -1.578 119.709 121.223 0.108 0.000 2.217 136 L HA -0.142 4.198 4.340 -0.001 0.000 0.211 136 L C 2.481 179.501 176.870 0.251 0.000 1.107 136 L CA 0.972 55.938 54.840 0.210 0.000 0.783 136 L CB -0.365 41.788 42.059 0.157 0.000 0.919 136 L HN 0.364 nan 8.230 nan 0.000 0.442 137 M N -0.985 118.717 119.600 0.169 0.000 2.156 137 M HA -0.193 4.286 4.480 -0.001 0.000 0.264 137 M C 2.226 178.656 176.300 0.217 0.000 1.067 137 M CA 1.596 57.023 55.300 0.212 0.000 1.131 137 M CB -0.377 32.337 32.600 0.188 0.000 1.368 137 M HN 0.256 nan 8.290 nan 0.000 0.416 138 Q N 0.047 119.933 119.800 0.144 0.000 2.061 138 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 138 Q C 2.218 178.303 176.000 0.142 0.000 0.984 138 Q CA 1.335 57.205 55.803 0.112 0.000 0.846 138 Q CB -0.093 28.692 28.738 0.080 0.000 0.902 138 Q HN 0.469 nan 8.270 nan 0.000 0.421 139 Q N 0.067 119.986 119.800 0.200 0.000 2.123 139 Q HA -0.105 4.234 4.340 -0.001 0.000 0.199 139 Q C 2.158 178.294 176.000 0.225 0.000 0.966 139 Q CA 0.769 56.737 55.803 0.275 0.000 0.845 139 Q CB -0.251 28.710 28.738 0.373 0.000 0.907 139 Q HN 0.281 nan 8.270 nan 0.000 0.439 140 L N 0.731 121.970 121.223 0.026 0.000 2.027 140 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 140 L C 2.135 178.974 176.870 -0.051 0.000 1.074 140 L CA 2.040 56.579 54.840 -0.503 0.000 0.745 140 L CB -0.824 40.794 42.059 -0.735 0.000 0.898 140 L HN 0.120 nan 8.230 nan 0.000 0.433 141 A N -0.585 122.382 122.820 0.245 0.000 1.902 141 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 141 A C 2.438 180.090 177.584 0.113 0.000 1.181 141 A CA 1.943 54.130 52.037 0.250 0.000 0.623 141 A CB -0.648 18.396 19.000 0.073 0.000 0.818 141 A HN 0.514 nan 8.150 nan 0.000 0.443 142 K N -0.215 120.242 120.400 0.094 0.000 2.032 142 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 142 K C 2.121 178.770 176.600 0.082 0.000 1.048 142 K CA 1.496 57.832 56.287 0.081 0.000 0.927 142 K CB -0.363 32.192 32.500 0.091 0.000 0.712 142 K HN 0.350 nan 8.250 nan 0.000 0.441 143 A N 0.615 123.482 122.820 0.079 0.000 1.897 143 A HA 0.010 4.330 4.320 -0.001 0.000 0.215 143 A C 2.214 179.833 177.584 0.058 0.000 1.181 143 A CA 1.669 53.751 52.037 0.074 0.000 0.620 143 A CB -0.536 18.514 19.000 0.084 0.000 0.821 143 A HN 0.499 nan 8.150 nan 0.000 0.443 144 A N -0.872 121.979 122.820 0.050 0.000 2.081 144 A HA 0.464 4.784 4.320 -0.001 0.000 0.214 144 A C 1.622 179.288 177.584 0.137 0.000 1.158 144 A CA 1.152 53.245 52.037 0.094 0.000 0.724 144 A CB -0.648 18.415 19.000 0.105 0.000 0.826 144 A HN 0.646 nan 8.150 nan 0.000 0.463 145 G N -0.920 107.949 108.800 0.115 0.000 2.773 145 G HA2 0.254 4.213 3.960 -0.001 0.000 0.186 145 G HA3 0.254 4.213 3.960 -0.001 0.000 0.186 145 G C 0.503 175.449 174.900 0.077 0.000 1.411 145 G CA 0.034 45.191 45.100 0.097 0.000 1.054 145 G HN 0.191 nan 8.290 nan 0.000 0.579 146 N N -0.106 118.628 118.700 0.055 0.000 2.289 146 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 146 N C 2.092 177.630 175.510 0.046 0.000 1.016 146 N CA 0.801 53.879 53.050 0.047 0.000 0.872 146 N CB -0.027 38.478 38.487 0.031 0.000 0.973 146 N HN 0.506 nan 8.380 nan 0.000 0.433 147 Q N -0.646 119.182 119.800 0.047 0.000 2.432 147 Q HA 0.121 4.460 4.340 -0.001 0.000 0.205 147 Q C 1.191 177.226 176.000 0.058 0.000 0.945 147 Q CA 0.584 56.416 55.803 0.048 0.000 0.924 147 Q CB 0.472 29.238 28.738 0.046 0.000 1.016 147 Q HN 0.333 nan 8.270 nan 0.000 0.503 148 G N -0.312 108.528 108.800 0.067 0.000 3.324 148 G HA2 0.048 4.007 3.960 -0.001 0.000 0.188 148 G HA3 0.048 4.007 3.960 -0.001 0.000 0.188 148 G C 0.603 175.550 174.900 0.078 0.000 1.384 148 G CA -0.167 44.977 45.100 0.075 0.000 0.841 148 G HN 0.062 nan 8.290 nan 0.000 0.758 149 M N 0.412 120.061 119.600 0.082 0.000 2.089 149 M HA -0.142 4.337 4.480 -0.001 0.000 0.257 149 M C 2.435 178.783 176.300 0.079 0.000 1.071 149 M CA 1.873 57.220 55.300 0.079 0.000 1.096 149 M CB -0.266 32.377 32.600 0.071 0.000 1.330 149 M HN 0.143 nan 8.290 nan 0.000 0.403 150 V N -0.628 119.341 119.914 0.093 0.000 2.358 150 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 150 V C 2.335 178.474 176.094 0.075 0.000 1.047 150 V CA 2.034 64.392 62.300 0.096 0.000 1.035 150 V CB -0.724 31.170 31.823 0.117 0.000 0.658 150 V HN 0.505 nan 8.190 nan 0.000 0.452 151 S N 0.460 116.200 115.700 0.067 0.000 2.382 151 S HA -0.136 4.333 4.470 -0.001 0.000 0.228 151 S C 2.070 176.704 174.600 0.057 0.000 1.027 151 S CA 1.403 59.637 58.200 0.056 0.000 0.991 151 S CB -0.627 62.604 63.200 0.050 0.000 0.823 151 S HN 0.709 nan 8.310 nan 0.000 0.469 152 G N 0.704 109.544 108.800 0.067 0.000 2.418 152 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 152 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 152 G C 1.371 176.315 174.900 0.073 0.000 1.158 152 G CA 1.131 46.276 45.100 0.075 0.000 0.771 152 G HN 0.453 nan 8.290 nan 0.000 0.545 153 Q N -0.339 119.502 119.800 0.068 0.000 2.084 153 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 153 Q C 2.378 178.409 176.000 0.053 0.000 0.978 153 Q CA 1.602 57.441 55.803 0.061 0.000 0.844 153 Q CB -0.368 28.403 28.738 0.055 0.000 0.898 153 Q HN 0.423 nan 8.270 nan 0.000 0.426 154 M N -0.736 118.894 119.600 0.051 0.000 2.086 154 M HA 0.009 4.488 4.480 -0.001 0.000 0.261 154 M C 1.856 178.177 176.300 0.034 0.000 1.067 154 M CA 2.145 57.470 55.300 0.040 0.000 1.116 154 M CB -0.921 31.702 32.600 0.039 0.000 1.348 154 M HN 0.274 nan 8.290 nan 0.000 0.407 155 G N -0.790 108.032 108.800 0.037 0.000 2.476 155 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 155 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 155 G C 1.255 176.171 174.900 0.027 0.000 1.164 155 G CA 1.432 46.549 45.100 0.029 0.000 0.768 155 G HN 0.536 nan 8.290 nan 0.000 0.560 156 D N 0.258 120.683 120.400 0.041 0.000 2.117 156 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 156 D C 2.501 178.822 176.300 0.035 0.000 0.987 156 D CA 0.658 54.686 54.000 0.046 0.000 0.829 156 D CB -0.182 40.663 40.800 0.075 0.000 0.961 156 D HN 0.386 nan 8.370 nan 0.000 0.460 157 I N 0.389 120.978 120.570 0.032 0.000 2.252 157 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 157 I C 2.216 178.343 176.117 0.017 0.000 1.102 157 I CA 0.952 62.267 61.300 0.024 0.000 1.385 157 I CB -0.201 37.813 38.000 0.023 0.000 1.064 157 I HN 0.051 nan 8.210 nan 0.000 0.414 158 E N 0.599 120.808 120.200 0.015 0.000 2.153 158 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 158 E C 2.190 178.793 176.600 0.005 0.000 0.988 158 E CA 1.056 57.462 56.400 0.010 0.000 0.811 158 E CB -0.267 29.439 29.700 0.009 0.000 0.746 158 E HN 0.585 nan 8.360 nan 0.000 0.466 159 G N 0.605 109.408 108.800 0.005 0.000 2.679 159 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.212 159 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.212 159 G C 1.127 176.028 174.900 0.002 0.000 1.137 159 G CA 0.090 45.188 45.100 -0.002 0.000 0.787 159 G HN 0.191 nan 8.290 nan 0.000 0.534 160 E N 0.370 120.574 120.200 0.008 0.000 2.152 160 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 160 E C 2.342 178.945 176.600 0.004 0.000 0.983 160 E CA 0.986 57.391 56.400 0.008 0.000 0.818 160 E CB 0.115 29.822 29.700 0.012 0.000 0.758 160 E HN 0.542 nan 8.360 nan 0.000 0.467 161 K N -0.585 119.817 120.400 0.003 0.000 2.360 161 K HA 0.174 4.494 4.320 -0.001 0.000 0.196 161 K C 0.063 176.662 176.600 -0.001 0.000 1.049 161 K CA 0.145 56.433 56.287 0.001 0.000 1.049 161 K CB 1.231 33.732 32.500 0.002 0.000 0.881 161 K HN -0.127 nan 8.250 nan 0.000 0.542 162 V N 2.269 122.181 119.914 -0.003 0.000 2.409 162 V HA 0.176 4.295 4.120 -0.001 0.000 0.290 162 V C -0.453 175.635 176.094 -0.011 0.000 1.017 162 V CA -0.807 61.490 62.300 -0.006 0.000 0.841 162 V CB 1.629 33.449 31.823 -0.006 0.000 1.003 162 V HN 0.166 nan 8.190 nan 0.000 0.426 163 S N 5.605 121.297 115.700 -0.013 0.000 2.549 163 S HA 0.405 4.875 4.470 -0.001 0.000 0.286 163 S C -0.061 174.523 174.600 -0.026 0.000 1.314 163 S CA -0.078 58.110 58.200 -0.019 0.000 1.062 163 S CB 0.162 63.350 63.200 -0.019 0.000 0.865 163 S HN 0.464 nan 8.310 nan 0.000 0.498 164 L N 2.710 123.910 121.223 -0.037 0.000 2.344 164 L HA 0.464 4.803 4.340 -0.001 0.000 0.272 164 L C 1.165 177.999 176.870 -0.060 0.000 1.035 164 L CA -0.895 53.916 54.840 -0.048 0.000 0.807 164 L CB 1.258 43.280 42.059 -0.061 0.000 1.237 164 L HN 0.655 nan 8.230 nan 0.000 0.442 165 T N -1.482 113.038 114.554 -0.058 0.000 2.754 165 T HA 0.132 4.481 4.350 -0.001 0.000 0.286 165 T C 0.947 175.589 174.700 -0.096 0.000 0.997 165 T CA -0.555 61.506 62.100 -0.065 0.000 0.982 165 T CB 0.802 69.642 68.868 -0.047 0.000 1.027 165 T HN 0.478 nan 8.240 nan 0.000 0.529 166 L N 0.703 121.861 121.223 -0.109 0.000 2.012 166 L HA -0.007 4.333 4.340 -0.001 0.000 0.210 166 L C 2.397 179.202 176.870 -0.110 0.000 1.073 166 L CA 1.968 56.713 54.840 -0.158 0.000 0.748 166 L CB -1.152 40.819 42.059 -0.146 0.000 0.891 166 L HN 0.809 nan 8.230 nan 0.000 0.431 167 E N -0.450 119.715 120.200 -0.058 0.000 2.216 167 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 167 E C 2.069 178.655 176.600 -0.023 0.000 0.988 167 E CA 1.017 57.405 56.400 -0.021 0.000 0.834 167 E CB -0.103 29.593 29.700 -0.007 0.000 0.772 167 E HN 0.598 nan 8.360 nan 0.000 0.479 168 E N 0.171 120.345 120.200 -0.043 0.000 2.072 168 E HA -0.141 4.208 4.350 -0.001 0.000 0.190 168 E C 1.913 178.468 176.600 -0.075 0.000 0.982 168 E CA 0.548 56.921 56.400 -0.044 0.000 0.803 168 E CB -0.069 29.605 29.700 -0.043 0.000 0.755 168 E HN 0.111 nan 8.360 nan 0.000 0.453 169 L N 1.168 122.315 121.223 -0.126 0.000 2.012 169 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 169 L C 2.235 178.960 176.870 -0.242 0.000 1.073 169 L CA 2.103 56.799 54.840 -0.241 0.000 0.748 169 L CB -0.568 41.327 42.059 -0.273 0.000 0.891 169 L HN 0.047 nan 8.230 nan 0.000 0.431 170 A N -0.673 122.106 122.820 -0.067 0.000 1.933 170 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 170 A C 2.425 180.061 177.584 0.087 0.000 1.175 170 A CA 1.781 53.867 52.037 0.081 0.000 0.628 170 A CB -1.123 17.960 19.000 0.137 0.000 0.814 170 A HN 0.590 nan 8.150 nan 0.000 0.444 171 A N -0.698 122.146 122.820 0.041 0.000 1.930 171 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 171 A C 2.222 179.839 177.584 0.055 0.000 1.175 171 A CA 1.595 53.663 52.037 0.053 0.000 0.627 171 A CB -0.809 18.209 19.000 0.030 0.000 0.815 171 A HN 0.338 nan 8.150 nan 0.000 0.443 172 V N -0.274 119.647 119.914 0.012 0.000 2.261 172 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 172 V C 2.492 178.669 176.094 0.139 0.000 1.047 172 V CA 2.263 64.583 62.300 0.033 0.000 1.015 172 V CB -1.007 30.797 31.823 -0.032 0.000 0.642 172 V HN 0.648 nan 8.190 nan 0.000 0.446 173 H N -0.159 118.961 119.070 0.082 0.000 2.387 173 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 173 H C 2.316 177.694 175.328 0.083 0.000 1.090 173 H CA 1.765 57.864 56.048 0.085 0.000 1.332 173 H CB -0.253 29.567 29.762 0.097 0.000 1.386 173 H HN 0.542 nan 8.280 nan 0.000 0.516 174 E N 0.656 120.987 120.200 0.218 0.000 2.110 174 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 174 E C 1.793 178.475 176.600 0.138 0.000 0.988 174 E CA 1.153 57.655 56.400 0.170 0.000 0.804 174 E CB 0.225 30.025 29.700 0.167 0.000 0.745 174 E HN 0.392 nan 8.360 nan 0.000 0.458 175 K N -0.076 120.399 120.400 0.125 0.000 2.128 175 K HA -0.024 4.295 4.320 -0.001 0.000 0.202 175 K C 2.194 178.857 176.600 0.105 0.000 1.050 175 K CA 0.587 56.936 56.287 0.103 0.000 0.966 175 K CB 0.024 32.575 32.500 0.085 0.000 0.759 175 K HN -0.083 nan 8.250 nan 0.000 0.454 176 K N 0.371 120.844 120.400 0.122 0.000 2.103 176 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 176 K C 1.189 177.854 176.600 0.108 0.000 1.052 176 K CA 1.485 57.840 56.287 0.114 0.000 0.945 176 K CB 0.292 32.875 32.500 0.138 0.000 0.722 176 K HN 0.043 nan 8.250 nan 0.000 0.443 177 T N -1.604 113.020 114.554 0.116 0.000 3.098 177 T HA 0.096 4.445 4.350 -0.001 0.000 0.246 177 T C 1.614 176.365 174.700 0.086 0.000 0.983 177 T CA 0.396 62.555 62.100 0.099 0.000 1.094 177 T CB 0.190 69.114 68.868 0.093 0.000 1.035 177 T HN 0.336 nan 8.240 nan 0.000 0.456 178 G N 1.578 110.437 108.800 0.099 0.000 2.422 178 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.218 178 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.218 178 G C 1.760 176.721 174.900 0.102 0.000 1.146 178 G CA 1.091 46.247 45.100 0.095 0.000 0.769 178 G HN 0.553 nan 8.290 nan 0.000 0.547 179 A N 0.556 123.439 122.820 0.105 0.000 1.902 179 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 179 A C 2.414 180.074 177.584 0.126 0.000 1.181 179 A CA 1.256 53.359 52.037 0.111 0.000 0.623 179 A CB -0.378 18.682 19.000 0.100 0.000 0.818 179 A HN 0.353 nan 8.150 nan 0.000 0.443 180 L N -0.314 120.969 121.223 0.101 0.000 2.156 180 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 180 L C 2.298 179.242 176.870 0.123 0.000 1.095 180 L CA 0.389 55.294 54.840 0.108 0.000 0.770 180 L CB -0.451 41.636 42.059 0.046 0.000 0.914 180 L HN 0.311 nan 8.230 nan 0.000 0.439 181 I N 0.242 120.854 120.570 0.070 0.000 2.179 181 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 181 I C 2.512 178.675 176.117 0.076 0.000 1.088 181 I CA 1.463 62.789 61.300 0.044 0.000 1.357 181 I CB -1.022 37.004 38.000 0.043 0.000 1.051 181 I HN 0.411 nan 8.210 nan 0.000 0.409 182 E N 0.836 121.099 120.200 0.105 0.000 2.058 182 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 182 E C 2.376 179.033 176.600 0.096 0.000 0.997 182 E CA 1.430 57.893 56.400 0.105 0.000 0.801 182 E CB -0.320 29.448 29.700 0.114 0.000 0.746 182 E HN 0.332 nan 8.360 nan 0.000 0.450 183 F N 1.200 121.160 119.950 0.016 0.000 2.126 183 F HA -0.213 4.315 4.527 0.001 0.000 0.299 183 F C 2.087 177.878 175.800 -0.015 0.000 1.096 183 F CA 1.793 59.794 58.000 0.001 0.000 1.255 183 F CB -0.545 38.452 39.000 -0.005 0.000 0.997 183 F HN 0.116 nan 8.300 nan 0.000 0.479 184 A N 0.707 123.537 122.820 0.017 0.000 1.908 184 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 184 A C 2.242 179.719 177.584 -0.179 0.000 1.181 184 A CA 1.725 53.706 52.037 -0.094 0.000 0.627 184 A CB -1.052 17.935 19.000 -0.021 0.000 0.818 184 A HN 0.436 nan 8.150 nan 0.000 0.445 185 L N -0.403 120.764 121.223 -0.093 0.000 2.027 185 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 185 L C 2.558 179.370 176.870 -0.097 0.000 1.074 185 L CA 1.573 56.386 54.840 -0.045 0.000 0.745 185 L CB -1.192 40.913 42.059 0.077 0.000 0.898 185 L HN 0.417 nan 8.230 nan 0.000 0.433 186 I N 0.037 120.517 120.570 -0.149 0.000 2.118 186 I HA -0.337 3.832 4.170 -0.001 0.000 0.241 186 I C 2.738 178.674 176.117 -0.301 0.000 1.070 186 I CA 1.455 62.638 61.300 -0.194 0.000 1.327 186 I CB -0.421 37.472 38.000 -0.179 0.000 1.034 186 I HN 0.201 nan 8.210 nan 0.000 0.405 187 A N 0.894 123.389 122.820 -0.541 0.000 1.902 187 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 187 A C 2.448 179.859 177.584 -0.289 0.000 1.181 187 A CA 1.907 53.626 52.037 -0.530 0.000 0.623 187 A CB -1.494 17.008 19.000 -0.830 0.000 0.818 187 A HN 0.482 nan 8.150 nan 0.000 0.443 188 G N -0.434 108.231 108.800 -0.226 0.000 2.476 188 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.218 188 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.218 188 G C 1.580 176.428 174.900 -0.086 0.000 1.164 188 G CA 1.406 46.434 45.100 -0.121 0.000 0.768 188 G HN 0.762 nan 8.290 nan 0.000 0.560 189 G N 0.109 108.849 108.800 -0.100 0.000 2.440 189 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.218 189 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.218 189 G C 1.779 176.543 174.900 -0.226 0.000 1.154 189 G CA 1.279 46.257 45.100 -0.203 0.000 0.767 189 G HN 0.360 nan 8.290 nan 0.000 0.552 190 V N 0.824 120.630 119.914 -0.180 0.000 2.379 190 V HA -0.055 4.064 4.120 -0.001 0.000 0.245 190 V C 2.886 178.899 176.094 -0.135 0.000 1.044 190 V CA 1.250 63.460 62.300 -0.149 0.000 1.036 190 V CB -0.351 31.391 31.823 -0.136 0.000 0.664 190 V HN 0.340 nan 8.190 nan 0.000 0.453 191 L N 0.281 121.416 121.223 -0.146 0.000 2.131 191 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 191 L C 2.255 179.044 176.870 -0.135 0.000 1.092 191 L CA 1.500 56.259 54.840 -0.136 0.000 0.759 191 L CB -0.539 41.427 42.059 -0.155 0.000 0.903 191 L HN 0.362 nan 8.230 nan 0.000 0.435 192 A N -1.175 121.557 122.820 -0.147 0.000 2.345 192 A HA 0.061 4.381 4.320 -0.001 0.000 0.225 192 A C 0.807 178.350 177.584 -0.067 0.000 1.243 192 A CA 0.007 51.972 52.037 -0.121 0.000 0.875 192 A CB -0.510 18.416 19.000 -0.124 0.000 0.929 192 A HN 0.558 nan 8.150 nan 0.000 0.502 193 N N -0.434 118.204 118.700 -0.103 0.000 2.735 193 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 193 N C -0.291 175.124 175.510 -0.157 0.000 1.083 193 N CA 0.571 53.568 53.050 -0.089 0.000 0.703 193 N CB -0.539 37.943 38.487 -0.010 0.000 1.005 193 N HN 0.546 nan 8.380 nan 0.000 0.550 194 Q N -0.166 119.471 119.800 -0.271 0.000 2.382 194 Q HA 0.234 4.573 4.340 -0.001 0.000 0.229 194 Q C 1.007 176.887 176.000 -0.199 0.000 1.006 194 Q CA 0.190 55.797 55.803 -0.326 0.000 0.916 194 Q CB 0.578 28.978 28.738 -0.563 0.000 1.235 194 Q HN 0.431 nan 8.270 nan 0.000 0.512 195 T N -2.476 111.979 114.554 -0.165 0.000 2.816 195 T HA 0.112 4.461 4.350 -0.001 0.000 0.282 195 T C 1.062 175.705 174.700 -0.095 0.000 0.993 195 T CA -0.561 61.474 62.100 -0.107 0.000 0.994 195 T CB 0.688 69.506 68.868 -0.084 0.000 1.025 195 T HN 0.464 nan 8.240 nan 0.000 0.529 196 E N -0.157 120.003 120.200 -0.067 0.000 2.209 196 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 196 E C 2.020 178.594 176.600 -0.044 0.000 0.993 196 E CA 1.099 57.468 56.400 -0.051 0.000 0.819 196 E CB -0.201 29.477 29.700 -0.037 0.000 0.745 196 E HN 0.704 nan 8.360 nan 0.000 0.477 197 E N -0.484 119.688 120.200 -0.046 0.000 2.072 197 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 197 E C 2.025 178.601 176.600 -0.040 0.000 0.982 197 E CA 1.009 57.387 56.400 -0.037 0.000 0.803 197 E CB 0.086 29.764 29.700 -0.037 0.000 0.755 197 E HN 0.173 nan 8.360 nan 0.000 0.453 198 V N 1.411 121.286 119.914 -0.064 0.000 2.307 198 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 198 V C 2.497 178.565 176.094 -0.042 0.000 1.045 198 V CA 1.259 63.519 62.300 -0.066 0.000 1.024 198 V CB -0.401 31.347 31.823 -0.125 0.000 0.651 198 V HN 0.221 nan 8.190 nan 0.000 0.449 199 I N 0.980 121.510 120.570 -0.068 0.000 2.208 199 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 199 I C 2.582 178.692 176.117 -0.012 0.000 1.097 199 I CA 1.798 63.068 61.300 -0.051 0.000 1.363 199 I CB -0.871 37.084 38.000 -0.074 0.000 1.051 199 I HN 0.419 nan 8.210 nan 0.000 0.413 200 G N 0.759 109.553 108.800 -0.011 0.000 2.442 200 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 200 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 200 G C 1.693 176.612 174.900 0.031 0.000 1.141 200 G CA 0.546 45.650 45.100 0.006 0.000 0.763 200 G HN 0.284 nan 8.290 nan 0.000 0.554 201 L N -0.242 121.002 121.223 0.034 0.000 2.072 201 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 201 L C 2.893 179.835 176.870 0.120 0.000 1.079 201 L CA 0.367 55.248 54.840 0.068 0.000 0.752 201 L CB -0.360 41.720 42.059 0.035 0.000 0.906 201 L HN 0.187 nan 8.230 nan 0.000 0.436 202 L N -0.660 120.623 121.223 0.099 0.000 2.079 202 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 202 L C 2.599 179.579 176.870 0.182 0.000 1.081 202 L CA 1.466 56.389 54.840 0.139 0.000 0.752 202 L CB -0.865 41.253 42.059 0.099 0.000 0.896 202 L HN 0.277 nan 8.230 nan 0.000 0.433 203 T N -1.050 113.571 114.554 0.112 0.000 2.746 203 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 203 T C 1.900 176.667 174.700 0.111 0.000 1.039 203 T CA 1.334 63.491 62.100 0.095 0.000 1.142 203 T CB -0.154 68.743 68.868 0.048 0.000 0.866 203 T HN 0.399 nan 8.240 nan 0.000 0.444 204 Q N -0.337 119.533 119.800 0.116 0.000 2.079 204 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 204 Q C 2.042 178.148 176.000 0.177 0.000 0.974 204 Q CA 1.201 57.059 55.803 0.091 0.000 0.840 204 Q CB -0.326 28.496 28.738 0.140 0.000 0.898 204 Q HN 0.529 nan 8.270 nan 0.000 0.430 205 F N 1.296 121.338 119.950 0.152 0.000 2.091 205 F HA -0.284 4.242 4.527 -0.001 0.000 0.299 205 F C 2.133 178.036 175.800 0.173 0.000 1.103 205 F CA 1.578 59.695 58.000 0.195 0.000 1.228 205 F CB -0.386 38.693 39.000 0.132 0.000 0.984 205 F HN 0.021 nan 8.300 nan 0.000 0.477 206 A N -0.606 122.336 122.820 0.204 0.000 1.908 206 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 206 A C 2.058 179.660 177.584 0.031 0.000 1.181 206 A CA 2.029 54.126 52.037 0.100 0.000 0.627 206 A CB -1.526 17.556 19.000 0.138 0.000 0.818 206 A HN 0.710 nan 8.150 nan 0.000 0.445 207 H N -0.770 118.251 119.070 -0.082 0.000 2.319 207 H HA -0.206 4.349 4.556 -0.001 0.000 0.297 207 H C 2.042 177.253 175.328 -0.195 0.000 1.097 207 H CA 2.417 58.369 56.048 -0.160 0.000 1.285 207 H CB -0.218 29.387 29.762 -0.262 0.000 1.368 207 H HN 0.617 nan 8.280 nan 0.000 0.495 208 H N -1.388 117.623 119.070 -0.100 0.000 2.363 208 H HA -0.138 4.418 4.556 -0.001 0.000 0.301 208 H C 2.074 177.245 175.328 -0.262 0.000 1.074 208 H CA 1.434 57.366 56.048 -0.193 0.000 1.354 208 H CB -0.989 28.724 29.762 -0.081 0.000 1.397 208 H HN 0.466 nan 8.280 nan 0.000 0.516 209 Y N 1.608 121.697 120.300 -0.352 0.000 2.081 209 Y HA -0.216 4.333 4.550 -0.002 0.000 0.280 209 Y C 2.740 178.537 175.900 -0.173 0.000 1.163 209 Y CA 1.897 59.784 58.100 -0.356 0.000 1.135 209 Y CB -0.636 37.514 38.460 -0.517 0.000 0.970 209 Y HN 0.176 nan 8.280 nan 0.000 0.498 210 G N -0.341 108.420 108.800 -0.065 0.000 2.422 210 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 210 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 210 G C 1.532 176.375 174.900 -0.096 0.000 1.146 210 G CA 1.004 46.080 45.100 -0.040 0.000 0.769 210 G HN 0.422 nan 8.290 nan 0.000 0.547 211 L N 1.099 122.194 121.223 -0.213 0.000 2.072 211 L HA 0.304 4.643 4.340 -0.001 0.000 0.205 211 L C 3.114 179.827 176.870 -0.262 0.000 1.079 211 L CA 1.784 56.482 54.840 -0.237 0.000 0.752 211 L CB -0.675 41.202 42.059 -0.304 0.000 0.906 211 L HN 0.222 nan 8.230 nan 0.000 0.436 212 A N -0.925 121.742 122.820 -0.255 0.000 1.940 212 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 212 A C 2.268 179.689 177.584 -0.272 0.000 1.176 212 A CA 1.960 53.840 52.037 -0.262 0.000 0.631 212 A CB -1.165 17.683 19.000 -0.252 0.000 0.814 212 A HN 0.531 nan 8.150 nan 0.000 0.446 213 F N 0.414 120.079 119.950 -0.474 0.000 2.102 213 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 213 F C 2.351 177.979 175.800 -0.286 0.000 1.105 213 F CA 2.348 60.099 58.000 -0.416 0.000 1.239 213 F CB -0.481 38.251 39.000 -0.448 0.000 0.991 213 F HN 0.306 nan 8.300 nan 0.000 0.474 214 Q N 0.563 120.140 119.800 -0.371 0.000 2.083 214 Q HA -0.095 4.245 4.340 -0.001 0.000 0.198 214 Q C 2.158 177.924 176.000 -0.390 0.000 0.969 214 Q CA 2.231 57.757 55.803 -0.462 0.000 0.838 214 Q CB -0.354 28.137 28.738 -0.411 0.000 0.900 214 Q HN 0.608 nan 8.270 nan 0.000 0.436 215 I N 0.060 120.396 120.570 -0.390 0.000 2.208 215 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 215 I C 2.406 178.378 176.117 -0.242 0.000 1.097 215 I CA 1.389 62.474 61.300 -0.358 0.000 1.363 215 I CB -0.260 37.474 38.000 -0.442 0.000 1.051 215 I HN 0.168 nan 8.210 nan 0.000 0.413 216 R N 1.383 121.727 120.500 -0.261 0.000 2.081 216 R HA -0.201 4.138 4.340 -0.001 0.000 0.235 216 R C 1.685 177.848 176.300 -0.228 0.000 1.131 216 R CA 2.024 57.994 56.100 -0.216 0.000 0.960 216 R CB -0.457 29.718 30.300 -0.209 0.000 0.856 216 R HN 0.240 nan 8.270 nan 0.000 0.436 217 D N 0.122 120.320 120.400 -0.336 0.000 2.149 217 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 217 D C 1.205 177.391 176.300 -0.189 0.000 0.972 217 D CA 1.306 55.120 54.000 -0.310 0.000 0.835 217 D CB -0.316 40.191 40.800 -0.488 0.000 0.966 217 D HN 0.288 nan 8.370 nan 0.000 0.476 218 D N -0.215 120.087 120.400 -0.163 0.000 2.178 218 D HA -0.041 4.598 4.640 -0.001 0.000 0.202 218 D C 2.057 178.329 176.300 -0.047 0.000 0.974 218 D CA 0.278 54.237 54.000 -0.069 0.000 0.841 218 D CB -0.112 40.687 40.800 -0.002 0.000 0.953 218 D HN 0.207 nan 8.370 nan 0.000 0.478 219 L N 0.007 121.190 121.223 -0.068 0.000 2.291 219 L HA -0.027 4.312 4.340 -0.001 0.000 0.214 219 L C 2.177 179.017 176.870 -0.050 0.000 1.120 219 L CA 0.350 55.160 54.840 -0.050 0.000 0.799 219 L CB 0.007 42.029 42.059 -0.062 0.000 0.925 219 L HN 0.054 nan 8.230 nan 0.000 0.446 220 L N -0.962 120.221 121.223 -0.067 0.000 2.179 220 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 220 L C 1.987 178.833 176.870 -0.040 0.000 1.096 220 L CA 0.636 55.443 54.840 -0.055 0.000 0.779 220 L CB -0.431 41.587 42.059 -0.069 0.000 0.922 220 L HN 0.228 nan 8.230 nan 0.000 0.443 221 D N 0.829 121.205 120.400 -0.040 0.000 2.117 221 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 221 D C 1.649 177.939 176.300 -0.015 0.000 0.987 221 D CA 1.360 55.345 54.000 -0.025 0.000 0.829 221 D CB 0.050 40.837 40.800 -0.022 0.000 0.961 221 D HN 0.241 nan 8.370 nan 0.000 0.460 222 A N 0.127 122.938 122.820 -0.014 0.000 2.734 222 A HA 0.276 4.595 4.320 -0.001 0.000 0.279 222 A C 1.164 178.742 177.584 -0.010 0.000 1.386 222 A CA 0.344 52.376 52.037 -0.008 0.000 0.987 222 A CB -0.448 18.552 19.000 -0.002 0.000 1.041 222 A HN 0.248 nan 8.150 nan 0.000 0.569 223 T N -4.084 110.462 114.554 -0.013 0.000 3.010 223 T HA 0.231 4.580 4.350 -0.001 0.000 0.253 223 T C 0.878 175.571 174.700 -0.011 0.000 0.939 223 T CA 0.652 62.744 62.100 -0.013 0.000 0.910 223 T CB -0.254 68.604 68.868 -0.017 0.000 1.226 223 T HN 0.619 nan 8.240 nan 0.000 0.508 243 T N -1.289 113.273 114.554 0.012 0.000 2.865 243 T HA 0.667 5.017 4.350 -0.001 0.000 0.294 243 T C 0.286 175.027 174.700 0.067 0.000 1.119 243 T CA -0.815 61.340 62.100 0.091 0.000 1.007 243 T CB 0.779 69.700 68.868 0.090 0.000 1.225 243 T HN 0.109 nan 8.240 nan 0.000 0.515 244 Y N 1.005 121.324 120.300 0.031 0.000 2.181 244 Y HA 0.092 4.641 4.550 -0.002 0.000 0.288 244 Y C -0.763 175.140 175.900 0.005 0.000 1.146 244 Y CA 1.431 59.542 58.100 0.019 0.000 1.164 244 Y CB -1.649 36.822 38.460 0.019 0.000 0.982 244 Y HN 0.523 nan 8.280 nan 0.000 0.515 245 P HA -0.163 nan 4.420 nan 0.000 0.217 245 P C 1.379 178.698 177.300 0.031 0.000 1.150 245 P CA 2.308 65.449 63.100 0.069 0.000 0.832 245 P CB -0.148 31.581 31.700 0.048 0.000 0.787 246 A N -0.656 122.176 122.820 0.020 0.000 1.898 246 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 246 A C 2.158 179.730 177.584 -0.019 0.000 1.181 246 A CA 1.394 53.430 52.037 -0.001 0.000 0.620 246 A CB -1.578 17.420 19.000 -0.004 0.000 0.819 246 A HN 0.121 nan 8.150 nan 0.000 0.442 247 L N -1.136 120.060 121.223 -0.046 0.000 2.313 247 L HA 0.038 4.378 4.340 -0.001 0.000 0.214 247 L C 1.894 178.734 176.870 -0.051 0.000 1.119 247 L CA 0.561 55.356 54.840 -0.074 0.000 0.809 247 L CB -0.145 41.823 42.059 -0.151 0.000 0.933 247 L HN 0.340 nan 8.230 nan 0.000 0.449 248 L N -1.382 119.827 121.223 -0.022 0.000 2.672 248 L HA 0.398 4.738 4.340 -0.001 0.000 0.236 248 L C 0.838 177.719 176.870 0.018 0.000 1.092 248 L CA 0.145 54.990 54.840 0.008 0.000 0.887 248 L CB 0.239 42.328 42.059 0.050 0.000 1.168 248 L HN 0.278 nan 8.230 nan 0.000 0.502 249 G N 0.414 109.223 108.800 0.015 0.000 2.699 249 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 249 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 249 G C 0.313 175.227 174.900 0.022 0.000 1.301 249 G CA -0.465 44.644 45.100 0.015 0.000 0.816 249 G HN -0.130 nan 8.290 nan 0.000 0.595 250 I N 0.789 121.367 120.570 0.014 0.000 2.179 250 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 250 I C 3.230 179.351 176.117 0.006 0.000 1.088 250 I CA 2.640 63.946 61.300 0.010 0.000 1.357 250 I CB -1.777 36.224 38.000 0.002 0.000 1.051 250 I HN 0.902 nan 8.210 nan 0.000 0.409 251 A N 0.995 123.818 122.820 0.004 0.000 1.969 251 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 251 A C 2.456 180.042 177.584 0.003 0.000 1.169 251 A CA 1.677 53.713 52.037 -0.002 0.000 0.635 251 A CB -1.197 17.803 19.000 -0.001 0.000 0.810 251 A HN 0.455 nan 8.150 nan 0.000 0.445 252 G N -0.847 107.965 108.800 0.020 0.000 2.448 252 G HA2 0.133 4.092 3.960 -0.001 0.000 0.218 252 G HA3 0.133 4.092 3.960 -0.001 0.000 0.218 252 G C 1.593 176.527 174.900 0.056 0.000 1.135 252 G CA 1.083 46.207 45.100 0.039 0.000 0.784 252 G HN 0.711 nan 8.290 nan 0.000 0.543 253 A N 0.737 123.591 122.820 0.056 0.000 1.968 253 A HA 0.142 4.462 4.320 -0.001 0.000 0.217 253 A C 2.239 179.822 177.584 -0.001 0.000 1.169 253 A CA 1.555 53.635 52.037 0.072 0.000 0.638 253 A CB -0.223 18.830 19.000 0.089 0.000 0.812 253 A HN 0.327 nan 8.150 nan 0.000 0.446 254 K N -0.263 120.122 120.400 -0.024 0.000 2.097 254 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 254 K C 1.228 177.763 176.600 -0.108 0.000 1.049 254 K CA 1.484 57.734 56.287 -0.061 0.000 0.933 254 K CB -0.155 32.314 32.500 -0.052 0.000 0.717 254 K HN 0.339 nan 8.250 nan 0.000 0.442 255 D N 0.336 120.668 120.400 -0.113 0.000 2.183 255 D HA -0.051 4.589 4.640 -0.001 0.000 0.203 255 D C 1.738 177.878 176.300 -0.266 0.000 0.969 255 D CA 0.848 54.693 54.000 -0.257 0.000 0.842 255 D CB -0.043 40.665 40.800 -0.154 0.000 0.957 255 D HN 0.167 nan 8.370 nan 0.000 0.484 256 A N 0.752 123.554 122.820 -0.031 0.000 1.902 256 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 256 A C 2.110 179.673 177.584 -0.036 0.000 1.181 256 A CA 1.026 53.099 52.037 0.059 0.000 0.623 256 A CB -0.697 18.374 19.000 0.119 0.000 0.818 256 A HN 0.253 nan 8.150 nan 0.000 0.443 257 L N -0.142 121.021 121.223 -0.101 0.000 1.994 257 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 257 L C 2.497 179.298 176.870 -0.115 0.000 1.071 257 L CA 2.927 57.693 54.840 -0.124 0.000 0.745 257 L CB -1.297 40.687 42.059 -0.126 0.000 0.892 257 L HN 0.388 nan 8.230 nan 0.000 0.431 258 T N -1.206 113.253 114.554 -0.159 0.000 2.699 258 T HA -0.262 4.088 4.350 -0.001 0.000 0.268 258 T C 1.690 176.322 174.700 -0.113 0.000 1.036 258 T CA 2.076 64.077 62.100 -0.165 0.000 1.147 258 T CB -0.653 68.073 68.868 -0.236 0.000 0.862 258 T HN 0.595 nan 8.240 nan 0.000 0.446 259 H N 0.539 119.590 119.070 -0.033 0.000 2.353 259 H HA -0.030 4.525 4.556 -0.001 0.000 0.300 259 H C 2.791 178.075 175.328 -0.073 0.000 1.090 259 H CA 0.898 56.923 56.048 -0.037 0.000 1.327 259 H CB 0.072 29.827 29.762 -0.012 0.000 1.383 259 H HN 0.178 nan 8.280 nan 0.000 0.508 260 Q N 0.731 120.557 119.800 0.044 0.000 2.084 260 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 260 Q C 2.575 178.532 176.000 -0.071 0.000 0.978 260 Q CA 0.992 56.781 55.803 -0.023 0.000 0.844 260 Q CB -0.356 28.366 28.738 -0.026 0.000 0.898 260 Q HN 0.528 nan 8.270 nan 0.000 0.426 261 L N 0.065 121.258 121.223 -0.051 0.000 2.012 261 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 261 L C 2.486 179.349 176.870 -0.011 0.000 1.073 261 L CA 1.229 56.051 54.840 -0.029 0.000 0.748 261 L CB -0.786 41.258 42.059 -0.026 0.000 0.891 261 L HN 0.126 nan 8.230 nan 0.000 0.431 262 A N -0.246 122.567 122.820 -0.011 0.000 1.902 262 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 262 A C 2.211 179.773 177.584 -0.038 0.000 1.181 262 A CA 1.642 53.681 52.037 0.003 0.000 0.623 262 A CB -0.407 18.617 19.000 0.040 0.000 0.818 262 A HN 0.451 nan 8.150 nan 0.000 0.443 263 E N -0.777 119.338 120.200 -0.141 0.000 2.106 263 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 263 E C 2.210 178.671 176.600 -0.233 0.000 0.984 263 E CA 0.731 56.941 56.400 -0.317 0.000 0.806 263 E CB -0.367 28.897 29.700 -0.727 0.000 0.750 263 E HN 0.612 nan 8.360 nan 0.000 0.458 264 G N 1.269 109.992 108.800 -0.128 0.000 2.446 264 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 264 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 264 G C 1.761 176.823 174.900 0.270 0.000 1.168 264 G CA 1.129 46.313 45.100 0.140 0.000 0.771 264 G HN 0.181 nan 8.290 nan 0.000 0.551 265 S N 1.296 117.092 115.700 0.159 0.000 2.359 265 S HA -0.065 4.404 4.470 -0.001 0.000 0.224 265 S C 2.802 177.470 174.600 0.114 0.000 1.035 265 S CA 1.348 59.634 58.200 0.142 0.000 1.018 265 S CB -0.548 62.704 63.200 0.086 0.000 0.876 265 S HN 0.625 nan 8.310 nan 0.000 0.448 266 A N 1.172 124.036 122.820 0.074 0.000 1.940 266 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 266 A C 2.355 179.991 177.584 0.087 0.000 1.176 266 A CA 1.598 53.671 52.037 0.059 0.000 0.631 266 A CB -0.934 18.081 19.000 0.026 0.000 0.814 266 A HN 0.349 nan 8.150 nan 0.000 0.446 267 V N 0.026 120.023 119.914 0.138 0.000 2.343 267 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 267 V C 2.546 178.721 176.094 0.135 0.000 1.051 267 V CA 1.915 64.320 62.300 0.175 0.000 1.036 267 V CB -0.688 31.317 31.823 0.303 0.000 0.654 267 V HN 0.580 nan 8.190 nan 0.000 0.451 268 L N -0.205 121.116 121.223 0.163 0.000 2.093 268 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 268 L C 2.642 179.567 176.870 0.093 0.000 1.085 268 L CA 1.575 56.482 54.840 0.111 0.000 0.755 268 L CB -0.599 41.540 42.059 0.132 0.000 0.904 268 L HN 0.367 nan 8.230 nan 0.000 0.435 269 E N 1.191 121.442 120.200 0.085 0.000 2.049 269 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 269 E C 2.062 178.677 176.600 0.026 0.000 1.007 269 E CA 1.727 58.163 56.400 0.060 0.000 0.809 269 E CB -0.049 29.683 29.700 0.053 0.000 0.749 269 E HN 0.263 nan 8.360 nan 0.000 0.450 270 K N -0.228 120.184 120.400 0.020 0.000 2.103 270 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 270 K C 2.329 178.895 176.600 -0.057 0.000 1.048 270 K CA 1.531 57.816 56.287 -0.004 0.000 0.930 270 K CB -0.269 32.240 32.500 0.014 0.000 0.716 270 K HN 0.262 nan 8.250 nan 0.000 0.444 271 I N 0.979 121.480 120.570 -0.115 0.000 2.252 271 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 271 I C 2.389 178.275 176.117 -0.385 0.000 1.102 271 I CA 0.912 62.030 61.300 -0.303 0.000 1.385 271 I CB -0.149 37.538 38.000 -0.522 0.000 1.064 271 I HN 0.018 nan 8.210 nan 0.000 0.414 272 K N 1.813 122.085 120.400 -0.213 0.000 2.103 272 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 272 K C 2.016 178.614 176.600 -0.004 0.000 1.048 272 K CA 1.804 58.091 56.287 0.001 0.000 0.930 272 K CB -0.427 32.170 32.500 0.162 0.000 0.716 272 K HN 0.289 nan 8.250 nan 0.000 0.444 273 A N 0.663 123.472 122.820 -0.019 0.000 1.930 273 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 273 A C 1.909 179.479 177.584 -0.023 0.000 1.175 273 A CA 1.738 53.769 52.037 -0.009 0.000 0.627 273 A CB -0.530 18.466 19.000 -0.006 0.000 0.815 273 A HN 0.490 nan 8.150 nan 0.000 0.443 274 N N -0.760 117.907 118.700 -0.055 0.000 2.416 274 N HA 0.035 4.774 4.740 -0.001 0.000 0.177 274 N C -0.578 174.903 175.510 -0.047 0.000 1.036 274 N CA 0.615 53.633 53.050 -0.054 0.000 0.901 274 N CB 0.403 38.849 38.487 -0.069 0.000 0.976 274 N HN 0.236 nan 8.380 nan 0.000 0.444 275 V N 2.770 122.649 119.914 -0.058 0.000 2.443 275 V HA 0.187 4.306 4.120 -0.001 0.000 0.293 275 V C -1.536 174.604 176.094 0.077 0.000 1.021 275 V CA -1.250 61.052 62.300 0.004 0.000 0.848 275 V CB 2.342 34.176 31.823 0.018 0.000 0.998 275 V HN -0.045 nan 8.190 nan 0.000 0.424 276 P HA -0.087 nan 4.420 nan 0.000 0.212 276 P C 0.301 177.698 177.300 0.162 0.000 1.180 276 P CA 0.948 64.110 63.100 0.102 0.000 0.906 276 P CB 0.149 31.891 31.700 0.070 0.000 0.782 277 N N -0.126 118.684 118.700 0.183 0.000 2.549 277 N HA 0.226 4.966 4.740 -0.001 0.000 0.267 277 N C -0.955 174.749 175.510 0.323 0.000 1.182 277 N CA -0.068 53.120 53.050 0.229 0.000 1.019 277 N CB -0.742 37.875 38.487 0.216 0.000 1.380 277 N HN 0.069 nan 8.380 nan 0.000 0.505 278 F N 0.990 120.974 119.950 0.056 0.000 2.730 278 F HA 0.267 4.793 4.527 -0.001 0.000 0.335 278 F C -0.691 175.074 175.800 -0.059 0.000 1.212 278 F CA -0.930 57.045 58.000 -0.041 0.000 1.016 278 F CB 1.126 40.091 39.000 -0.059 0.000 1.290 278 F HN -0.004 nan 8.300 nan 0.000 0.495 279 S N 5.653 121.013 115.700 -0.567 0.000 3.036 279 S HA 0.089 4.558 4.470 -0.001 0.000 0.301 279 S C 1.153 175.251 174.600 -0.836 0.000 1.205 279 S CA -0.340 57.575 58.200 -0.475 0.000 0.999 279 S CB 0.088 63.158 63.200 -0.217 0.000 1.337 279 S HN 0.790 nan 8.310 nan 0.000 0.515 280 E N 2.060 121.801 120.200 -0.765 0.000 2.209 280 E HA -0.263 4.087 4.350 -0.001 0.000 0.196 280 E C 0.888 177.255 176.600 -0.388 0.000 0.993 280 E CA 1.324 57.355 56.400 -0.615 0.000 0.819 280 E CB -0.262 29.340 29.700 -0.162 0.000 0.745 280 E HN 0.604 nan 8.360 nan 0.000 0.477 281 E N 0.831 120.829 120.200 -0.336 0.000 2.153 281 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 281 E C 1.956 178.351 176.600 -0.341 0.000 0.988 281 E CA 1.308 57.536 56.400 -0.287 0.000 0.811 281 E CB -0.333 29.194 29.700 -0.289 0.000 0.746 281 E HN 0.412 nan 8.360 nan 0.000 0.466 282 H N 0.385 119.226 119.070 -0.382 0.000 2.289 282 H HA -0.090 4.465 4.556 -0.001 0.000 0.296 282 H C 2.146 177.263 175.328 -0.351 0.000 1.091 282 H CA 1.496 57.283 56.048 -0.435 0.000 1.274 282 H CB -0.260 29.143 29.762 -0.597 0.000 1.364 282 H HN 0.189 nan 8.280 nan 0.000 0.490 283 L N -0.182 120.883 121.223 -0.263 0.000 2.131 283 L HA -0.014 4.325 4.340 -0.001 0.000 0.206 283 L C 2.908 179.760 176.870 -0.029 0.000 1.087 283 L CA 0.649 55.340 54.840 -0.248 0.000 0.767 283 L CB -0.397 41.316 42.059 -0.577 0.000 0.917 283 L HN 0.175 nan 8.230 nan 0.000 0.441 284 A N 0.391 123.177 122.820 -0.057 0.000 1.933 284 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 284 A C 2.005 179.620 177.584 0.052 0.000 1.175 284 A CA 1.951 54.013 52.037 0.042 0.000 0.628 284 A CB -0.739 18.256 19.000 -0.008 0.000 0.814 284 A HN 0.507 nan 8.150 nan 0.000 0.444 285 N N -0.305 118.387 118.700 -0.013 0.000 2.244 285 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 285 N C 1.624 177.173 175.510 0.064 0.000 1.016 285 N CA 1.066 54.116 53.050 0.001 0.000 0.866 285 N CB -0.222 38.231 38.487 -0.056 0.000 0.980 285 N HN 0.448 nan 8.380 nan 0.000 0.430 286 L N 0.514 121.793 121.223 0.093 0.000 2.083 286 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 286 L C 2.160 179.226 176.870 0.326 0.000 1.083 286 L CA 0.598 55.548 54.840 0.185 0.000 0.752 286 L CB -0.258 41.859 42.059 0.097 0.000 0.899 286 L HN 0.167 nan 8.230 nan 0.000 0.433 287 L N -0.398 121.010 121.223 0.310 0.000 2.017 287 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 287 L C 2.615 179.559 176.870 0.124 0.000 1.073 287 L CA 1.997 56.981 54.840 0.240 0.000 0.745 287 L CB -0.992 41.214 42.059 0.245 0.000 0.894 287 L HN 0.189 nan 8.230 nan 0.000 0.432 288 T N -1.106 113.507 114.554 0.098 0.000 2.699 288 T HA -0.274 4.075 4.350 -0.001 0.000 0.268 288 T C 1.801 176.531 174.700 0.050 0.000 1.036 288 T CA 1.451 63.584 62.100 0.055 0.000 1.147 288 T CB -0.196 68.693 68.868 0.036 0.000 0.862 288 T HN 0.422 nan 8.240 nan 0.000 0.446 289 Q N 0.112 119.957 119.800 0.074 0.000 2.291 289 Q HA 0.040 4.379 4.340 -0.001 0.000 0.206 289 Q C 2.051 178.082 176.000 0.052 0.000 0.976 289 Q CA 0.818 56.662 55.803 0.069 0.000 0.875 289 Q CB -0.264 28.534 28.738 0.100 0.000 0.927 289 Q HN 0.519 nan 8.270 nan 0.000 0.450 290 L N 0.398 121.646 121.223 0.041 0.000 2.554 290 L HA 0.004 4.343 4.340 -0.001 0.000 0.226 290 L C 0.802 177.650 176.870 -0.037 0.000 1.137 290 L CA 0.005 54.835 54.840 -0.016 0.000 0.863 290 L CB -0.066 41.942 42.059 -0.084 0.000 0.985 290 L HN 0.205 nan 8.230 nan 0.000 0.451 291 Q N 0.684 120.472 119.800 -0.019 0.000 2.479 291 Q HA 0.213 4.552 4.340 -0.001 0.000 0.267 291 Q C -0.537 175.445 176.000 -0.030 0.000 1.071 291 Q CA 0.237 56.024 55.803 -0.027 0.000 0.935 291 Q CB 0.856 29.585 28.738 -0.014 0.000 1.295 291 Q HN 0.258 nan 8.270 nan 0.000 0.476 292 L N 1.590 122.792 121.223 -0.036 0.000 2.307 292 L HA 0.545 4.884 4.340 -0.001 0.000 0.284 292 L C -0.001 176.854 176.870 -0.024 0.000 1.023 292 L CA -0.378 54.443 54.840 -0.033 0.000 0.810 292 L CB 1.505 43.539 42.059 -0.041 0.000 1.231 292 L HN 0.542 nan 8.230 nan 0.000 0.423 293 R N 0.000 120.489 120.500 -0.018 0.000 2.786 293 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 293 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 293 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535