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 1hnx_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 N N 0.615 119.298 118.700 -0.029 0.000 3.439 3 N HA 0.627 5.367 4.740 -0.000 0.000 0.343 3 N C -0.829 174.639 175.510 -0.070 0.000 1.597 3 N CA -1.145 51.878 53.050 -0.045 0.000 0.733 3 N CB 1.042 39.508 38.487 -0.035 0.000 1.973 3 N HN 0.456 nan 8.380 nan 0.000 0.646 4 K N -0.042 120.298 120.400 -0.100 0.000 7.219 4 K HA -0.193 4.127 4.320 -0.000 0.000 0.683 4 K C -0.268 176.229 176.600 -0.172 0.000 2.548 4 K CA 0.332 56.523 56.287 -0.159 0.000 1.868 4 K CB -1.386 31.028 32.500 -0.143 0.000 1.932 4 K HN 0.506 nan 8.250 nan 0.000 0.297 5 I N -0.662 119.769 120.570 -0.231 0.000 3.494 5 I HA 0.116 4.286 4.170 -0.000 0.000 0.266 5 I C 0.997 177.010 176.117 -0.174 0.000 1.264 5 I CA -0.201 60.995 61.300 -0.173 0.000 1.230 5 I CB -0.077 37.822 38.000 -0.168 0.000 1.420 5 I HN 0.636 nan 8.210 nan 0.000 0.675 6 H N 3.896 122.847 119.070 -0.198 0.000 2.878 6 H HA 0.231 4.787 4.556 -0.000 0.000 0.290 6 H C -1.752 173.457 175.328 -0.198 0.000 1.065 6 H CA -1.400 54.468 56.048 -0.299 0.000 1.477 6 H CB 0.790 30.412 29.762 -0.234 0.000 1.484 6 H HN 0.421 nan 8.280 nan 0.000 0.504 7 P HA -0.241 nan 4.420 nan 0.000 0.218 7 P C 1.108 178.464 177.300 0.092 0.000 1.146 7 P CA 1.437 64.477 63.100 -0.101 0.000 0.820 7 P CB 0.527 32.110 31.700 -0.195 0.000 0.778 8 I N -0.359 120.343 120.570 0.220 0.000 2.260 8 I HA -0.035 4.135 4.170 -0.000 0.000 0.237 8 I C 2.812 178.980 176.117 0.086 0.000 1.075 8 I CA 1.333 62.764 61.300 0.219 0.000 1.376 8 I CB -1.335 36.834 38.000 0.281 0.000 1.107 8 I HN -0.046 nan 8.210 nan 0.000 0.420 9 G N 1.023 109.868 108.800 0.075 0.000 2.545 9 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.222 9 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.222 9 G C 1.619 176.491 174.900 -0.047 0.000 1.126 9 G CA 0.905 45.925 45.100 -0.134 0.000 0.754 9 G HN 0.326 nan 8.290 nan 0.000 0.583 10 F N 1.374 121.280 119.950 -0.074 0.000 2.186 10 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 10 F C 2.578 178.326 175.800 -0.087 0.000 1.090 10 F CA 1.201 59.153 58.000 -0.080 0.000 1.307 10 F CB -0.004 38.952 39.000 -0.074 0.000 1.019 10 F HN 0.050 nan 8.300 nan 0.000 0.489 11 R N -0.174 120.212 120.500 -0.190 0.000 2.317 11 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 11 R C 2.070 178.205 176.300 -0.276 0.000 0.914 11 R CA 0.034 55.969 56.100 -0.275 0.000 1.060 11 R CB -0.207 30.036 30.300 -0.095 0.000 1.015 11 R HN 0.324 nan 8.270 nan 0.000 0.498 12 L N 0.092 121.102 121.223 -0.355 0.000 2.211 12 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 12 L C 2.253 178.824 176.870 -0.497 0.000 1.092 12 L CA 1.557 56.033 54.840 -0.606 0.000 0.767 12 L CB -0.666 40.826 42.059 -0.946 0.000 0.894 12 L HN 0.427 nan 8.230 nan 0.000 0.437 13 G N -0.301 108.338 108.800 -0.267 0.000 2.433 13 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 13 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 13 G C 1.048 175.937 174.900 -0.018 0.000 1.186 13 G CA 0.564 45.625 45.100 -0.066 0.000 0.779 13 G HN 0.105 nan 8.290 nan 0.000 0.543 14 I N -0.484 120.037 120.570 -0.081 0.000 4.317 14 I HA 0.196 4.366 4.170 -0.000 0.000 0.222 14 I C 1.513 177.605 176.117 -0.041 0.000 1.154 14 I CA 0.374 61.653 61.300 -0.034 0.000 1.457 14 I CB -0.617 37.360 38.000 -0.038 0.000 1.384 14 I HN 0.204 nan 8.210 nan 0.000 0.453 15 T N 1.096 115.640 114.554 -0.016 0.000 2.489 15 T HA -0.208 4.142 4.350 -0.000 0.000 0.421 15 T C 0.218 174.907 174.700 -0.018 0.000 0.777 15 T CA 0.712 62.810 62.100 -0.003 0.000 3.895 15 T CB -1.005 67.875 68.868 0.020 0.000 0.616 15 T HN 0.692 nan 8.240 nan 0.000 0.216 16 R N 0.186 120.669 120.500 -0.028 0.000 5.279 16 R HA 0.109 4.449 4.340 -0.000 0.000 0.295 16 R C -1.612 174.641 176.300 -0.079 0.000 0.806 16 R CA -0.253 55.814 56.100 -0.054 0.000 1.394 16 R CB 0.055 30.302 30.300 -0.089 0.000 1.345 16 R HN 0.417 nan 8.270 nan 0.000 0.627 17 D N 2.365 122.779 120.400 0.024 0.000 2.411 17 D HA 0.245 4.885 4.640 -0.000 0.000 0.251 17 D C 0.370 176.757 176.300 0.144 0.000 1.201 17 D CA -0.040 54.075 54.000 0.191 0.000 0.996 17 D CB 0.582 41.515 40.800 0.221 0.000 1.101 17 D HN 0.246 nan 8.370 nan 0.000 0.504 18 W N 0.125 121.402 121.300 -0.038 0.000 2.049 18 W HA 0.054 4.714 4.660 0.000 0.000 0.356 18 W C 1.252 177.750 176.519 -0.035 0.000 1.323 18 W CA -0.370 56.944 57.345 -0.051 0.000 1.336 18 W CB 0.499 29.909 29.460 -0.084 0.000 1.176 18 W HN 0.366 nan 8.180 nan 0.000 0.623 19 E N 0.136 120.447 120.200 0.185 0.000 2.444 19 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 19 E C -0.716 175.976 176.600 0.153 0.000 1.041 19 E CA 0.222 56.692 56.400 0.117 0.000 0.883 19 E CB 0.381 30.121 29.700 0.066 0.000 1.024 19 E HN 0.135 nan 8.360 nan 0.000 0.470 20 S N 0.341 116.142 115.700 0.169 0.000 2.590 20 S HA 0.215 4.685 4.470 -0.000 0.000 0.286 20 S C -0.875 173.662 174.600 -0.105 0.000 1.147 20 S CA -0.917 57.358 58.200 0.126 0.000 0.963 20 S CB 0.875 64.172 63.200 0.163 0.000 1.124 20 S HN 0.185 nan 8.310 nan 0.000 0.458 21 R N 2.166 122.640 120.500 -0.043 0.000 2.629 21 R HA 0.328 4.668 4.340 -0.000 0.000 0.277 21 R C -1.159 175.118 176.300 -0.039 0.000 1.637 21 R CA -0.662 55.332 56.100 -0.177 0.000 1.663 21 R CB 0.400 30.649 30.300 -0.085 0.000 1.228 21 R HN 0.688 nan 8.270 nan 0.000 0.632 22 W N 1.324 122.577 121.300 -0.079 0.000 2.683 22 W HA 0.350 5.010 4.660 -0.000 0.000 0.329 22 W C -1.202 175.281 176.519 -0.060 0.000 1.037 22 W CA -1.995 55.318 57.345 -0.053 0.000 1.232 22 W CB 0.043 29.461 29.460 -0.071 0.000 1.390 22 W HN 0.151 nan 8.180 nan 0.000 0.465 23 Y N 3.056 123.435 120.300 0.131 0.000 2.385 23 Y HA 0.452 5.002 4.550 -0.000 0.000 0.346 23 Y C 0.053 176.087 175.900 0.224 0.000 1.270 23 Y CA 1.249 59.402 58.100 0.088 0.000 1.472 23 Y CB 0.889 39.379 38.460 0.051 0.000 1.354 23 Y HN 0.718 nan 8.280 nan 0.000 0.611 24 A N 1.663 124.098 122.820 -0.641 0.000 2.456 24 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 24 A C -1.059 176.346 177.584 -0.298 0.000 1.057 24 A CA -0.303 51.644 52.037 -0.149 0.000 0.623 24 A CB 0.394 19.486 19.000 0.155 0.000 1.338 24 A HN 1.326 nan 8.150 nan 0.000 0.464 25 G N -0.828 108.001 108.800 0.049 0.000 2.695 25 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 25 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 25 G C 0.107 175.072 174.900 0.110 0.000 1.410 25 G CA 0.046 45.181 45.100 0.059 0.000 0.844 25 G HN 0.806 nan 8.290 nan 0.000 0.478 26 K N 0.637 121.070 120.400 0.055 0.000 1.989 26 K HA -0.294 4.026 4.320 -0.000 0.000 0.230 26 K C 1.862 178.508 176.600 0.076 0.000 0.947 26 K CA 1.963 58.274 56.287 0.041 0.000 1.009 26 K CB -1.069 31.448 32.500 0.028 0.000 0.725 26 K HN 0.605 nan 8.250 nan 0.000 0.511 27 K N 1.492 121.947 120.400 0.091 0.000 2.520 27 K HA -0.168 4.152 4.320 -0.000 0.000 0.197 27 K C 2.180 178.915 176.600 0.224 0.000 1.044 27 K CA 1.362 57.727 56.287 0.129 0.000 0.938 27 K CB -0.040 32.525 32.500 0.109 0.000 0.767 27 K HN 0.395 nan 8.250 nan 0.000 0.481 28 Q N -1.257 118.665 119.800 0.204 0.000 2.505 28 Q HA 0.039 4.379 4.340 -0.000 0.000 0.184 28 Q C 0.954 177.094 176.000 0.234 0.000 0.878 28 Q CA -0.197 55.759 55.803 0.255 0.000 0.811 28 Q CB -0.386 28.456 28.738 0.174 0.000 1.118 28 Q HN 0.065 nan 8.270 nan 0.000 0.605 29 Y N 2.161 122.531 120.300 0.117 0.000 2.626 29 Y HA -0.491 4.059 4.550 -0.000 0.000 0.212 29 Y C 2.402 178.389 175.900 0.145 0.000 1.410 29 Y CA 3.193 61.395 58.100 0.170 0.000 0.902 29 Y CB -0.374 38.114 38.460 0.047 0.000 0.659 29 Y HN 0.288 nan 8.280 nan 0.000 0.567 30 R N -1.118 119.546 120.500 0.273 0.000 2.127 30 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 30 R C 1.753 178.059 176.300 0.009 0.000 1.134 30 R CA 1.899 58.060 56.100 0.101 0.000 0.975 30 R CB -0.830 29.419 30.300 -0.084 0.000 0.865 30 R HN 0.531 nan 8.270 nan 0.000 0.447 31 H N 0.783 119.905 119.070 0.087 0.000 2.343 31 H HA 0.016 4.572 4.556 -0.000 0.000 0.303 31 H C 2.153 177.449 175.328 -0.053 0.000 1.068 31 H CA 1.342 57.400 56.048 0.016 0.000 1.359 31 H CB -0.197 29.566 29.762 0.002 0.000 1.402 31 H HN 0.184 nan 8.280 nan 0.000 0.515 32 L N 0.696 121.933 121.223 0.024 0.000 2.131 32 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 32 L C 2.431 179.062 176.870 -0.398 0.000 1.092 32 L CA 0.639 55.293 54.840 -0.309 0.000 0.759 32 L CB -0.104 41.672 42.059 -0.473 0.000 0.903 32 L HN 0.139 nan 8.230 nan 0.000 0.435 33 L N -0.827 120.415 121.223 0.031 0.000 2.068 33 L HA -0.179 4.161 4.340 -0.000 0.000 0.204 33 L C 2.348 179.302 176.870 0.139 0.000 1.076 33 L CA 1.120 56.130 54.840 0.284 0.000 0.753 33 L CB -0.151 42.131 42.059 0.371 0.000 0.910 33 L HN 0.242 nan 8.230 nan 0.000 0.439 34 L N -0.162 121.116 121.223 0.092 0.000 2.187 34 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 34 L C 2.354 179.243 176.870 0.032 0.000 1.100 34 L CA 1.751 56.631 54.840 0.067 0.000 0.765 34 L CB -0.212 41.884 42.059 0.063 0.000 0.904 34 L HN 0.490 nan 8.230 nan 0.000 0.437 35 E N 0.104 120.294 120.200 -0.015 0.000 2.012 35 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 35 E C 1.669 178.249 176.600 -0.033 0.000 1.007 35 E CA 1.970 58.336 56.400 -0.056 0.000 0.816 35 E CB -0.039 29.573 29.700 -0.146 0.000 0.762 35 E HN 0.506 nan 8.360 nan 0.000 0.451 36 D N -0.014 120.369 120.400 -0.029 0.000 2.191 36 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 36 D C 1.947 178.284 176.300 0.062 0.000 1.003 36 D CA 1.168 55.194 54.000 0.044 0.000 0.867 36 D CB -0.242 40.669 40.800 0.186 0.000 0.926 36 D HN 0.146 nan 8.370 nan 0.000 0.450 37 Q N -0.024 119.814 119.800 0.064 0.000 1.990 37 Q HA 0.002 4.343 4.340 -0.000 0.000 0.200 37 Q C 2.088 178.109 176.000 0.035 0.000 0.980 37 Q CA 1.116 56.953 55.803 0.056 0.000 0.832 37 Q CB -0.058 28.715 28.738 0.058 0.000 0.897 37 Q HN 0.086 nan 8.270 nan 0.000 0.427 38 R N 0.212 120.725 120.500 0.023 0.000 2.119 38 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 38 R C 2.308 178.615 176.300 0.012 0.000 1.146 38 R CA 1.316 57.423 56.100 0.013 0.000 0.962 38 R CB -1.114 29.188 30.300 0.003 0.000 0.863 38 R HN 0.386 nan 8.270 nan 0.000 0.442 39 I N 0.723 121.299 120.570 0.010 0.000 2.043 39 I HA -0.375 3.795 4.170 -0.000 0.000 0.231 39 I C 2.623 178.754 176.117 0.023 0.000 1.024 39 I CA 1.640 62.947 61.300 0.012 0.000 1.309 39 I CB -0.439 37.569 38.000 0.013 0.000 1.030 39 I HN 0.191 nan 8.210 nan 0.000 0.389 40 R N 0.689 121.210 120.500 0.035 0.000 2.153 40 R HA -0.208 4.132 4.340 -0.000 0.000 0.252 40 R C 2.310 178.626 176.300 0.026 0.000 1.158 40 R CA 1.525 57.648 56.100 0.037 0.000 0.975 40 R CB -1.080 29.247 30.300 0.045 0.000 0.871 40 R HN 0.626 nan 8.270 nan 0.000 0.450 41 G N 1.534 110.347 108.800 0.022 0.000 2.599 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 41 G C 1.432 176.339 174.900 0.011 0.000 1.193 41 G CA 0.959 46.068 45.100 0.014 0.000 0.778 41 G HN 0.180 nan 8.290 nan 0.000 0.589 42 L N 0.081 121.312 121.223 0.013 0.000 2.044 42 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 42 L C 2.987 179.869 176.870 0.020 0.000 1.075 42 L CA 0.439 55.287 54.840 0.014 0.000 0.747 42 L CB -0.519 41.547 42.059 0.011 0.000 0.903 42 L HN 0.197 nan 8.230 nan 0.000 0.435 43 L N -0.313 120.925 121.223 0.025 0.000 2.051 43 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 43 L C 2.444 179.339 176.870 0.042 0.000 1.076 43 L CA 1.690 56.550 54.840 0.035 0.000 0.758 43 L CB -0.805 41.279 42.059 0.041 0.000 0.890 43 L HN 0.377 nan 8.230 nan 0.000 0.433 44 E N -0.168 120.050 120.200 0.030 0.000 2.028 44 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 44 E C 2.264 178.870 176.600 0.010 0.000 0.984 44 E CA 0.503 56.915 56.400 0.020 0.000 0.800 44 E CB 0.028 29.723 29.700 -0.008 0.000 0.758 44 E HN 0.246 nan 8.360 nan 0.000 0.448 45 K N 0.910 121.310 120.400 -0.001 0.000 2.089 45 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 45 K C 1.816 178.437 176.600 0.036 0.000 1.048 45 K CA 1.267 57.553 56.287 -0.002 0.000 0.926 45 K CB -0.072 32.428 32.500 0.000 0.000 0.714 45 K HN 0.184 nan 8.250 nan 0.000 0.448 46 E N 0.362 120.589 120.200 0.045 0.000 2.041 46 E HA -0.023 4.327 4.350 -0.000 0.000 0.202 46 E C 1.736 178.389 176.600 0.088 0.000 0.945 46 E CA 0.095 56.529 56.400 0.057 0.000 0.878 46 E CB -0.566 29.157 29.700 0.038 0.000 0.886 46 E HN 0.003 nan 8.360 nan 0.000 0.487 47 L N 2.398 123.665 121.223 0.074 0.000 3.007 47 L HA -0.192 4.148 4.340 -0.000 0.000 0.254 47 L C 1.791 178.741 176.870 0.132 0.000 1.192 47 L CA 0.740 55.627 54.840 0.078 0.000 0.855 47 L CB -1.622 40.475 42.059 0.062 0.000 1.071 47 L HN 0.246 nan 8.230 nan 0.000 0.466 48 Y N 1.418 121.715 120.300 -0.006 0.000 2.014 48 Y HA -0.320 4.230 4.550 -0.000 0.000 0.270 48 Y C 2.546 178.436 175.900 -0.016 0.000 1.145 48 Y CA 1.390 59.482 58.100 -0.012 0.000 1.106 48 Y CB -0.831 37.619 38.460 -0.016 0.000 0.968 48 Y HN 0.409 nan 8.280 nan 0.000 0.484 49 S N -0.014 115.582 115.700 -0.175 0.000 2.889 49 S HA 0.192 4.662 4.470 -0.000 0.000 0.235 49 S C 1.308 175.823 174.600 -0.142 0.000 0.978 49 S CA 0.393 58.424 58.200 -0.282 0.000 1.010 49 S CB -0.844 62.241 63.200 -0.191 0.000 0.799 49 S HN 0.541 nan 8.310 nan 0.000 0.534 50 A N 0.530 123.305 122.820 -0.074 0.000 2.211 50 A HA 0.688 5.008 4.320 -0.000 0.000 0.208 50 A C 1.299 178.867 177.584 -0.027 0.000 1.250 50 A CA 0.136 52.151 52.037 -0.036 0.000 0.935 50 A CB -0.090 18.909 19.000 -0.001 0.000 0.982 50 A HN 1.593 nan 8.150 nan 0.000 0.490 51 G N 0.936 109.725 108.800 -0.020 0.000 2.742 51 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.257 51 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.257 51 G C -0.105 174.821 174.900 0.043 0.000 1.143 51 G CA -0.206 44.895 45.100 0.001 0.000 1.064 51 G HN 1.343 nan 8.290 nan 0.000 0.529 52 L N -1.248 120.022 121.223 0.078 0.000 2.490 52 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 52 L C 1.119 178.025 176.870 0.061 0.000 1.201 52 L CA 0.432 55.321 54.840 0.081 0.000 0.869 52 L CB 0.890 43.005 42.059 0.093 0.000 1.123 52 L HN 0.620 nan 8.230 nan 0.000 0.484 53 A N 3.313 126.170 122.820 0.062 0.000 1.937 53 A HA 0.342 4.662 4.320 -0.000 0.000 0.198 53 A C 0.817 178.394 177.584 -0.012 0.000 1.635 53 A CA -0.105 51.948 52.037 0.026 0.000 1.111 53 A CB 0.465 19.485 19.000 0.034 0.000 1.165 53 A HN 0.788 nan 8.150 nan 0.000 0.460 54 R N -0.045 120.445 120.500 -0.017 0.000 2.792 54 R HA 0.341 4.681 4.340 -0.000 0.000 0.285 54 R C -2.051 174.242 176.300 -0.012 0.000 1.207 54 R CA -0.256 55.799 56.100 -0.075 0.000 1.091 54 R CB 1.379 31.546 30.300 -0.222 0.000 1.263 54 R HN 0.021 nan 8.270 nan 0.000 0.403 55 V N 4.424 124.366 119.914 0.047 0.000 2.153 55 V HA 0.090 4.210 4.120 -0.000 0.000 0.250 55 V C -0.124 176.030 176.094 0.099 0.000 1.334 55 V CA -0.144 62.212 62.300 0.094 0.000 1.249 55 V CB 0.135 32.007 31.823 0.081 0.000 1.371 55 V HN 0.641 nan 8.190 nan 0.000 0.498 56 D N 3.419 123.888 120.400 0.115 0.000 2.400 56 D HA 0.421 5.061 4.640 -0.000 0.000 0.238 56 D C -0.104 176.281 176.300 0.142 0.000 1.157 56 D CA 0.564 54.639 54.000 0.124 0.000 0.889 56 D CB 0.893 41.781 40.800 0.147 0.000 1.199 56 D HN 0.359 nan 8.370 nan 0.000 0.436 57 I N 1.153 121.824 120.570 0.168 0.000 2.611 57 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 57 I C -0.391 175.881 176.117 0.257 0.000 1.184 57 I CA -0.543 60.865 61.300 0.180 0.000 1.054 57 I CB 1.591 39.700 38.000 0.181 0.000 1.257 57 I HN 0.213 nan 8.210 nan 0.000 0.435 58 E N 5.781 126.086 120.200 0.175 0.000 2.249 58 E HA 0.763 5.113 4.350 -0.000 0.000 0.263 58 E C -0.902 175.767 176.600 0.114 0.000 0.950 58 E CA -1.007 55.506 56.400 0.188 0.000 0.827 58 E CB 2.679 32.452 29.700 0.121 0.000 1.220 58 E HN 0.434 nan 8.360 nan 0.000 0.411 59 R N -0.505 120.072 120.500 0.128 0.000 2.747 59 R HA 0.657 4.997 4.340 -0.000 0.000 0.272 59 R C -0.709 175.632 176.300 0.068 0.000 1.032 59 R CA -0.432 55.691 56.100 0.039 0.000 0.896 59 R CB 1.582 31.832 30.300 -0.082 0.000 1.253 59 R HN 0.562 nan 8.270 nan 0.000 0.461 60 A N -0.097 122.740 122.820 0.029 0.000 2.212 60 A HA 0.649 4.969 4.320 -0.000 0.000 0.169 60 A C -0.784 176.812 177.584 0.019 0.000 1.802 60 A CA 0.658 52.717 52.037 0.037 0.000 1.344 60 A CB 1.011 20.026 19.000 0.024 0.000 1.566 60 A HN 0.974 nan 8.150 nan 0.000 0.419 61 A N 0.309 123.123 122.820 -0.009 0.000 1.756 61 A HA 0.431 4.751 4.320 -0.000 0.000 0.245 61 A C -1.030 176.533 177.584 -0.036 0.000 0.947 61 A CA -0.070 51.955 52.037 -0.020 0.000 0.722 61 A CB -0.689 18.308 19.000 -0.005 0.000 0.686 61 A HN 0.568 nan 8.150 nan 0.000 0.328 62 D N 1.479 121.846 120.400 -0.055 0.000 2.781 62 D HA -0.176 4.464 4.640 -0.000 0.000 0.221 62 D C -0.144 176.127 176.300 -0.048 0.000 1.224 62 D CA 1.888 55.854 54.000 -0.058 0.000 0.625 62 D CB -0.757 40.017 40.800 -0.045 0.000 0.987 62 D HN 0.574 nan 8.370 nan 0.000 0.402 63 N N -0.000 118.668 118.700 -0.054 0.000 3.357 63 N HA 0.058 4.798 4.740 -0.000 0.000 0.206 63 N C -0.307 175.177 175.510 -0.044 0.000 1.458 63 N CA -0.209 52.817 53.050 -0.040 0.000 0.776 63 N CB 1.222 39.694 38.487 -0.025 0.000 1.626 63 N HN -0.145 nan 8.380 nan 0.000 0.644 64 V N 0.314 120.194 119.914 -0.057 0.000 3.214 64 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 64 V C 1.499 177.580 176.094 -0.021 0.000 1.078 64 V CA -0.174 62.091 62.300 -0.058 0.000 1.077 64 V CB 1.302 33.073 31.823 -0.087 0.000 1.121 64 V HN 0.554 nan 8.190 nan 0.000 0.468 65 A N 0.513 123.333 122.820 0.000 0.000 1.922 65 A HA 0.399 4.719 4.320 -0.000 0.000 0.216 65 A C 0.911 178.511 177.584 0.027 0.000 1.370 65 A CA 0.874 52.925 52.037 0.023 0.000 0.627 65 A CB -0.336 18.695 19.000 0.052 0.000 1.060 65 A HN 1.554 nan 8.150 nan 0.000 0.487 66 V N 1.127 121.068 119.914 0.045 0.000 6.241 66 V HA -0.168 3.952 4.120 -0.000 0.000 0.296 66 V C 0.281 176.411 176.094 0.060 0.000 0.558 66 V CA 0.870 63.200 62.300 0.051 0.000 0.647 66 V CB -3.064 28.775 31.823 0.026 0.000 0.380 66 V HN 0.588 nan 8.190 nan 0.000 0.685 67 T N 1.061 115.670 114.554 0.091 0.000 4.099 67 T HA 0.295 4.645 4.350 -0.000 0.000 0.223 67 T C 0.630 175.416 174.700 0.144 0.000 0.968 67 T CA -0.068 62.083 62.100 0.085 0.000 0.966 67 T CB 0.008 68.947 68.868 0.118 0.000 1.328 67 T HN 0.501 nan 8.240 nan 0.000 0.783 68 V N 3.216 123.199 119.914 0.114 0.000 2.726 68 V HA -0.081 4.039 4.120 -0.000 0.000 0.304 68 V C 0.796 176.968 176.094 0.130 0.000 1.115 68 V CA 0.404 62.794 62.300 0.150 0.000 1.264 68 V CB -0.301 31.568 31.823 0.077 0.000 0.867 68 V HN 0.673 nan 8.190 nan 0.000 0.498 69 H N 3.203 122.288 119.070 0.025 0.000 2.466 69 H HA 0.693 5.249 4.556 -0.000 0.000 0.338 69 H C -0.381 174.957 175.328 0.016 0.000 1.091 69 H CA -0.715 55.344 56.048 0.019 0.000 1.207 69 H CB 2.035 31.809 29.762 0.020 0.000 1.466 69 H HN 0.584 nan 8.280 nan 0.000 0.493 70 V N -0.854 119.117 119.914 0.095 0.000 3.159 70 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 70 V C 0.582 176.696 176.094 0.032 0.000 1.190 70 V CA -0.811 61.523 62.300 0.056 0.000 1.037 70 V CB 1.466 33.306 31.823 0.029 0.000 1.060 70 V HN 0.814 nan 8.190 nan 0.000 0.437 71 A N 0.339 123.169 122.820 0.016 0.000 2.081 71 A HA 0.299 4.619 4.320 -0.000 0.000 0.214 71 A C 0.997 178.575 177.584 -0.010 0.000 1.158 71 A CA 0.567 52.605 52.037 0.002 0.000 0.724 71 A CB -0.115 18.880 19.000 -0.009 0.000 0.826 71 A HN 0.800 nan 8.150 nan 0.000 0.463 72 K N 0.326 120.718 120.400 -0.013 0.000 2.753 72 K HA 0.212 4.532 4.320 -0.000 0.000 0.185 72 K C -2.396 174.194 176.600 -0.015 0.000 1.071 72 K CA -1.645 54.630 56.287 -0.019 0.000 0.999 72 K CB 1.699 34.181 32.500 -0.030 0.000 1.244 72 K HN 0.098 nan 8.250 nan 0.000 0.594 73 P HA -0.233 nan 4.420 nan 0.000 0.218 73 P C 1.360 178.651 177.300 -0.015 0.000 1.146 73 P CA 1.388 64.478 63.100 -0.016 0.000 0.813 73 P CB 0.292 31.979 31.700 -0.022 0.000 0.778 74 G N 0.685 109.475 108.800 -0.016 0.000 2.476 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 74 G C 1.713 176.604 174.900 -0.014 0.000 1.164 74 G CA 1.332 46.423 45.100 -0.015 0.000 0.768 74 G HN 0.218 nan 8.290 nan 0.000 0.560 75 V N 0.537 120.442 119.914 -0.016 0.000 2.287 75 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 75 V C 2.923 179.013 176.094 -0.007 0.000 1.053 75 V CA 1.526 63.818 62.300 -0.015 0.000 1.027 75 V CB -0.899 30.911 31.823 -0.022 0.000 0.646 75 V HN 0.243 nan 8.190 nan 0.000 0.447 76 V N 0.104 120.015 119.914 -0.005 0.000 2.220 76 V HA -0.268 3.852 4.120 -0.000 0.000 0.242 76 V C 2.321 178.413 176.094 -0.003 0.000 1.041 76 V CA 2.202 64.502 62.300 0.000 0.000 0.990 76 V CB -0.623 31.200 31.823 0.000 0.000 0.634 76 V HN 0.319 nan 8.190 nan 0.000 0.452 77 I N 0.188 120.754 120.570 -0.007 0.000 2.148 77 I HA -0.135 4.035 4.170 -0.000 0.000 0.229 77 I C 1.241 177.355 176.117 -0.006 0.000 0.993 77 I CA 2.463 63.759 61.300 -0.008 0.000 1.295 77 I CB -2.024 35.969 38.000 -0.010 0.000 1.004 77 I HN 0.681 nan 8.210 nan 0.000 0.386 78 G N -0.004 108.791 108.800 -0.007 0.000 2.423 78 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.684 78 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.684 78 G C -0.143 174.753 174.900 -0.007 0.000 1.309 78 G CA -0.356 44.740 45.100 -0.006 0.000 0.950 78 G HN 0.704 nan 8.290 nan 0.000 0.587 79 R N 0.377 120.873 120.500 -0.006 0.000 2.633 79 R HA 0.383 4.723 4.340 -0.000 0.000 0.357 79 R C 1.424 177.721 176.300 -0.006 0.000 0.923 79 R CA 0.910 57.006 56.100 -0.006 0.000 1.046 79 R CB -0.258 30.039 30.300 -0.006 0.000 0.924 79 R HN 2.640 nan 8.270 nan 0.000 0.413 80 G N 2.088 110.885 108.800 -0.007 0.000 2.377 80 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.250 80 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.250 80 G C 0.722 175.618 174.900 -0.007 0.000 1.039 80 G CA 0.153 45.249 45.100 -0.006 0.000 0.625 80 G HN 1.701 nan 8.290 nan 0.000 0.526 81 G N -0.494 108.302 108.800 -0.007 0.000 2.165 81 G HA2 0.249 4.209 3.960 -0.000 0.000 0.144 81 G HA3 0.249 4.209 3.960 -0.000 0.000 0.144 81 G C 0.489 175.386 174.900 -0.005 0.000 1.049 81 G CA 1.098 46.194 45.100 -0.007 0.000 0.741 81 G HN 1.657 nan 8.290 nan 0.000 0.493 82 E N 0.670 120.867 120.200 -0.005 0.000 2.152 82 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 82 E C 2.046 178.644 176.600 -0.003 0.000 0.983 82 E CA 1.296 57.694 56.400 -0.004 0.000 0.818 82 E CB -0.146 29.552 29.700 -0.004 0.000 0.758 82 E HN 0.550 nan 8.360 nan 0.000 0.467 83 R N 0.497 120.995 120.500 -0.003 0.000 2.062 83 R HA 0.117 4.457 4.340 -0.000 0.000 0.226 83 R C 2.363 178.662 176.300 -0.001 0.000 1.125 83 R CA 1.088 57.187 56.100 -0.001 0.000 0.966 83 R CB -0.400 29.900 30.300 -0.000 0.000 0.861 83 R HN 0.397 nan 8.270 nan 0.000 0.433 84 I N 1.367 121.936 120.570 -0.002 0.000 3.164 84 I HA -0.194 3.976 4.170 -0.000 0.000 0.278 84 I C 1.719 177.834 176.117 -0.003 0.000 1.320 84 I CA 0.882 62.181 61.300 -0.003 0.000 1.422 84 I CB -0.024 37.972 38.000 -0.005 0.000 1.066 84 I HN 0.160 nan 8.210 nan 0.000 0.503 85 R N -0.045 120.453 120.500 -0.003 0.000 2.146 85 R HA 0.051 4.391 4.340 -0.000 0.000 0.206 85 R C 1.674 177.972 176.300 -0.003 0.000 1.049 85 R CA 1.565 57.663 56.100 -0.004 0.000 1.029 85 R CB -0.816 29.482 30.300 -0.004 0.000 0.949 85 R HN 0.211 nan 8.270 nan 0.000 0.471 86 V N 1.581 121.494 119.914 -0.002 0.000 2.283 86 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 86 V C 2.399 178.493 176.094 -0.000 0.000 1.039 86 V CA 1.838 64.138 62.300 -0.001 0.000 1.016 86 V CB -0.675 31.148 31.823 0.001 0.000 0.650 86 V HN 0.201 nan 8.190 nan 0.000 0.449 87 L N -0.259 120.965 121.223 0.001 0.000 1.955 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 87 L C 2.737 179.607 176.870 0.000 0.000 1.072 87 L CA 2.107 56.948 54.840 0.003 0.000 0.755 87 L CB -0.751 41.312 42.059 0.006 0.000 0.888 87 L HN 0.183 nan 8.230 nan 0.000 0.432 88 R N -0.277 120.222 120.500 -0.001 0.000 2.226 88 R HA -0.240 4.100 4.340 -0.000 0.000 0.246 88 R C 2.145 178.441 176.300 -0.006 0.000 1.161 88 R CA 1.708 57.805 56.100 -0.004 0.000 0.997 88 R CB -0.046 30.252 30.300 -0.005 0.000 0.870 88 R HN 0.465 nan 8.270 nan 0.000 0.465 89 E N -0.476 119.721 120.200 -0.005 0.000 2.099 89 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 89 E C 1.550 178.147 176.600 -0.007 0.000 0.962 89 E CA 0.094 56.490 56.400 -0.006 0.000 0.826 89 E CB 0.091 29.788 29.700 -0.005 0.000 0.788 89 E HN 0.120 nan 8.360 nan 0.000 0.461 90 E N 1.436 121.633 120.200 -0.004 0.000 2.147 90 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 90 E C 2.253 178.849 176.600 -0.006 0.000 1.005 90 E CA 1.076 57.474 56.400 -0.004 0.000 0.810 90 E CB -0.418 29.282 29.700 -0.000 0.000 0.736 90 E HN 0.433 nan 8.360 nan 0.000 0.460 91 L N 0.127 121.346 121.223 -0.007 0.000 1.997 91 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 91 L C 2.230 179.090 176.870 -0.017 0.000 1.074 91 L CA 2.549 57.383 54.840 -0.011 0.000 0.763 91 L CB -0.436 41.617 42.059 -0.011 0.000 0.890 91 L HN 0.087 nan 8.230 nan 0.000 0.434 92 A N -1.042 121.767 122.820 -0.017 0.000 2.168 92 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 92 A C 1.821 179.394 177.584 -0.019 0.000 1.152 92 A CA 0.750 52.774 52.037 -0.021 0.000 0.716 92 A CB -0.325 18.663 19.000 -0.020 0.000 0.794 92 A HN 0.387 nan 8.150 nan 0.000 0.465 93 K N -0.463 119.928 120.400 -0.014 0.000 2.630 93 K HA 0.222 4.542 4.320 -0.000 0.000 0.204 93 K C 0.783 177.376 176.600 -0.012 0.000 1.024 93 K CA 0.343 56.623 56.287 -0.012 0.000 1.157 93 K CB -0.079 32.416 32.500 -0.008 0.000 0.899 93 K HN 0.647 nan 8.250 nan 0.000 0.501 94 L N -1.436 119.777 121.223 -0.016 0.000 3.048 94 L HA 0.094 4.434 4.340 -0.000 0.000 0.278 94 L C -0.564 176.291 176.870 -0.026 0.000 1.057 94 L CA 0.225 55.054 54.840 -0.017 0.000 1.073 94 L CB 1.008 43.059 42.059 -0.014 0.000 1.802 94 L HN 0.041 nan 8.230 nan 0.000 0.562 95 T N -2.929 111.606 114.554 -0.032 0.000 3.187 95 T HA 0.374 4.724 4.350 -0.000 0.000 0.328 95 T C 0.862 175.536 174.700 -0.043 0.000 0.951 95 T CA -0.086 61.988 62.100 -0.044 0.000 1.049 95 T CB 0.988 69.820 68.868 -0.059 0.000 1.015 95 T HN 0.124 nan 8.240 nan 0.000 0.461 96 G N 2.429 111.204 108.800 -0.041 0.000 2.537 96 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 96 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 96 G C 1.503 176.378 174.900 -0.042 0.000 1.111 96 G CA 0.251 45.329 45.100 -0.037 0.000 0.748 96 G HN 0.679 nan 8.290 nan 0.000 0.564 97 K N 0.420 120.788 120.400 -0.054 0.000 2.277 97 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 97 K C 0.996 177.567 176.600 -0.048 0.000 1.044 97 K CA 1.030 57.281 56.287 -0.060 0.000 0.932 97 K CB -0.470 31.981 32.500 -0.083 0.000 0.726 97 K HN 0.534 nan 8.250 nan 0.000 0.473 98 N N -0.056 118.620 118.700 -0.040 0.000 2.469 98 N HA -0.168 4.572 4.740 -0.000 0.000 0.283 98 N C -1.101 174.389 175.510 -0.032 0.000 1.326 98 N CA 0.759 53.791 53.050 -0.031 0.000 0.646 98 N CB -0.932 37.539 38.487 -0.027 0.000 0.894 98 N HN 0.044 nan 8.380 nan 0.000 0.533 99 V N 1.767 121.663 119.914 -0.031 0.000 3.046 99 V HA 0.971 5.091 4.120 -0.000 0.000 0.316 99 V C 0.891 176.973 176.094 -0.019 0.000 1.104 99 V CA 0.325 62.608 62.300 -0.029 0.000 1.006 99 V CB 1.741 33.541 31.823 -0.039 0.000 1.058 99 V HN 0.739 nan 8.190 nan 0.000 0.440 100 A N 3.648 126.459 122.820 -0.014 0.000 2.495 100 A HA 0.808 5.128 4.320 -0.000 0.000 0.260 100 A C -0.045 177.536 177.584 -0.005 0.000 1.608 100 A CA 0.122 52.154 52.037 -0.008 0.000 0.834 100 A CB 0.149 19.146 19.000 -0.004 0.000 1.526 100 A HN 1.798 nan 8.150 nan 0.000 0.578 101 L N -0.077 121.145 121.223 -0.002 0.000 3.305 101 L HA 0.132 4.472 4.340 -0.000 0.000 0.215 101 L C -0.698 176.169 176.870 -0.005 0.000 1.032 101 L CA -0.280 54.560 54.840 0.001 0.000 1.264 101 L CB -0.446 41.614 42.059 0.001 0.000 1.536 101 L HN 0.958 nan 8.230 nan 0.000 0.685 102 N N 0.840 119.536 118.700 -0.007 0.000 2.294 102 N HA 0.636 5.376 4.740 -0.000 0.000 0.275 102 N C -0.941 174.543 175.510 -0.043 0.000 1.291 102 N CA -0.644 52.391 53.050 -0.025 0.000 0.933 102 N CB 1.207 39.677 38.487 -0.029 0.000 1.096 102 N HN 0.069 nan 8.380 nan 0.000 0.525 103 V N 0.139 120.007 119.914 -0.077 0.000 2.950 103 V HA 0.163 4.283 4.120 -0.000 0.000 0.295 103 V C -1.453 174.546 176.094 -0.158 0.000 1.297 103 V CA -0.636 61.601 62.300 -0.105 0.000 0.962 103 V CB 1.979 33.768 31.823 -0.057 0.000 1.081 103 V HN 0.592 nan 8.190 nan 0.000 0.432 104 Q N 2.618 122.265 119.800 -0.256 0.000 2.337 104 Q HA 0.359 4.699 4.340 -0.000 0.000 0.260 104 Q C -0.466 175.451 176.000 -0.138 0.000 0.982 104 Q CA -0.433 55.224 55.803 -0.242 0.000 0.734 104 Q CB 2.781 31.268 28.738 -0.418 0.000 1.272 104 Q HN 0.839 nan 8.270 nan 0.000 0.461 105 E N 1.727 121.889 120.200 -0.063 0.000 2.467 105 E HA 0.016 4.366 4.350 -0.000 0.000 0.264 105 E C -0.737 175.869 176.600 0.009 0.000 1.020 105 E CA -0.059 56.329 56.400 -0.021 0.000 0.945 105 E CB 0.807 30.497 29.700 -0.017 0.000 0.942 105 E HN 0.245 nan 8.360 nan 0.000 0.449 106 V N 4.480 124.411 119.914 0.027 0.000 2.427 106 V HA -0.004 4.116 4.120 -0.000 0.000 0.268 106 V C -0.464 175.644 176.094 0.023 0.000 1.046 106 V CA -0.281 62.045 62.300 0.043 0.000 0.970 106 V CB 0.980 32.827 31.823 0.040 0.000 1.001 106 V HN 0.613 nan 8.190 nan 0.000 0.476 107 Q N 4.710 124.525 119.800 0.025 0.000 2.534 107 Q HA 0.347 4.687 4.340 -0.000 0.000 0.223 107 Q C 0.242 176.248 176.000 0.009 0.000 1.239 107 Q CA 0.106 55.917 55.803 0.013 0.000 0.936 107 Q CB -0.513 28.234 28.738 0.014 0.000 1.457 107 Q HN 0.781 nan 8.270 nan 0.000 0.547 108 N N 1.428 120.130 118.700 0.004 0.000 2.844 108 N HA -0.097 4.643 4.740 -0.000 0.000 0.269 108 N C -2.243 173.267 175.510 -0.001 0.000 1.174 108 N CA 0.204 53.254 53.050 -0.000 0.000 0.653 108 N CB -0.017 38.470 38.487 -0.000 0.000 0.991 108 N HN 0.326 nan 8.380 nan 0.000 0.559 109 P HA -0.090 nan 4.420 nan 0.000 0.229 109 P C 0.347 177.639 177.300 -0.013 0.000 1.150 109 P CA 0.783 63.878 63.100 -0.009 0.000 0.765 109 P CB 0.141 31.831 31.700 -0.016 0.000 0.783 110 N N -0.376 118.318 118.700 -0.010 0.000 2.421 110 N HA 0.114 4.854 4.740 -0.000 0.000 0.201 110 N C 0.822 176.331 175.510 -0.003 0.000 1.198 110 N CA 0.335 53.380 53.050 -0.008 0.000 0.838 110 N CB -0.299 38.184 38.487 -0.005 0.000 1.011 110 N HN 0.239 nan 8.380 nan 0.000 0.463 111 L N -1.054 120.167 121.223 -0.004 0.000 3.510 111 L HA 0.254 4.594 4.340 -0.000 0.000 0.324 111 L C -0.563 176.304 176.870 -0.005 0.000 1.307 111 L CA 0.108 54.947 54.840 -0.002 0.000 1.011 111 L CB 0.591 42.648 42.059 -0.003 0.000 1.422 111 L HN -0.145 nan 8.230 nan 0.000 0.617 112 S N 0.405 116.098 115.700 -0.012 0.000 2.532 112 S HA 0.425 4.895 4.470 -0.000 0.000 0.256 112 S C 1.127 175.704 174.600 -0.038 0.000 1.298 112 S CA 0.050 58.238 58.200 -0.019 0.000 1.166 112 S CB 1.785 64.978 63.200 -0.013 0.000 1.022 112 S HN 0.334 nan 8.310 nan 0.000 0.480 113 A N 5.823 128.614 122.820 -0.049 0.000 1.882 113 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 113 A C -0.495 177.018 177.584 -0.119 0.000 1.253 113 A CA 2.111 54.093 52.037 -0.091 0.000 0.664 113 A CB -2.036 16.884 19.000 -0.133 0.000 0.838 113 A HN 0.552 nan 8.150 nan 0.000 0.460 114 P HA -0.208 nan 4.420 nan 0.000 0.217 114 P C 1.513 178.765 177.300 -0.079 0.000 1.158 114 P CA 1.479 64.518 63.100 -0.101 0.000 0.887 114 P CB -0.204 31.462 31.700 -0.057 0.000 0.792 115 L N -1.252 119.939 121.223 -0.053 0.000 1.961 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 115 L C 2.380 179.215 176.870 -0.058 0.000 1.072 115 L CA 1.549 56.364 54.840 -0.041 0.000 0.749 115 L CB -1.603 40.439 42.059 -0.028 0.000 0.889 115 L HN -0.143 nan 8.230 nan 0.000 0.432 116 V N 0.485 120.363 119.914 -0.059 0.000 2.439 116 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 116 V C 2.767 178.810 176.094 -0.084 0.000 1.074 116 V CA 1.868 64.131 62.300 -0.062 0.000 1.076 116 V CB -1.447 30.348 31.823 -0.048 0.000 0.664 116 V HN 0.518 nan 8.190 nan 0.000 0.461 117 A N -0.365 122.387 122.820 -0.113 0.000 1.845 117 A HA -0.288 4.032 4.320 -0.000 0.000 0.215 117 A C 2.237 179.735 177.584 -0.142 0.000 1.195 117 A CA 2.026 53.968 52.037 -0.159 0.000 0.616 117 A CB -0.586 18.276 19.000 -0.230 0.000 0.832 117 A HN 0.588 nan 8.150 nan 0.000 0.443 118 Q N -1.101 118.637 119.800 -0.104 0.000 2.096 118 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 118 Q C 2.312 178.281 176.000 -0.052 0.000 0.982 118 Q CA 1.866 57.642 55.803 -0.046 0.000 0.850 118 Q CB -0.222 28.539 28.738 0.039 0.000 0.901 118 Q HN 0.606 nan 8.270 nan 0.000 0.422 119 R N 0.632 121.088 120.500 -0.073 0.000 2.088 119 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 119 R C 1.994 178.225 176.300 -0.115 0.000 1.136 119 R CA 1.885 57.927 56.100 -0.097 0.000 0.926 119 R CB -0.926 29.320 30.300 -0.090 0.000 0.837 119 R HN 0.105 nan 8.270 nan 0.000 0.429 120 V N 1.224 121.079 119.914 -0.098 0.000 2.407 120 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 120 V C 2.445 178.490 176.094 -0.082 0.000 1.055 120 V CA 1.940 64.187 62.300 -0.088 0.000 1.049 120 V CB -1.109 30.674 31.823 -0.065 0.000 0.662 120 V HN 0.600 nan 8.190 nan 0.000 0.455 121 A N -0.386 122.378 122.820 -0.093 0.000 1.883 121 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 121 A C 2.197 179.746 177.584 -0.058 0.000 1.186 121 A CA 2.063 54.047 52.037 -0.088 0.000 0.624 121 A CB -0.456 18.469 19.000 -0.125 0.000 0.822 121 A HN 0.630 nan 8.150 nan 0.000 0.444 122 E N -0.493 119.670 120.200 -0.061 0.000 2.017 122 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 122 E C 2.337 178.875 176.600 -0.103 0.000 0.997 122 E CA 1.336 57.701 56.400 -0.060 0.000 0.804 122 E CB -0.300 29.353 29.700 -0.079 0.000 0.757 122 E HN 0.699 nan 8.360 nan 0.000 0.448 123 Q N 0.406 120.079 119.800 -0.211 0.000 2.156 123 Q HA -0.237 4.103 4.340 -0.000 0.000 0.211 123 Q C 2.324 178.310 176.000 -0.024 0.000 0.995 123 Q CA 1.435 57.018 55.803 -0.367 0.000 0.877 123 Q CB -0.353 28.116 28.738 -0.448 0.000 0.920 123 Q HN 0.390 nan 8.270 nan 0.000 0.416 124 I N 0.735 121.311 120.570 0.010 0.000 2.163 124 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 124 I C 2.127 178.298 176.117 0.090 0.000 1.085 124 I CA 1.418 62.769 61.300 0.085 0.000 1.347 124 I CB -0.318 37.715 38.000 0.055 0.000 1.044 124 I HN 0.275 nan 8.210 nan 0.000 0.408 125 E N 0.595 120.815 120.200 0.033 0.000 2.072 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 125 E C 2.160 178.793 176.600 0.056 0.000 0.985 125 E CA 0.814 57.219 56.400 0.007 0.000 0.801 125 E CB -0.145 29.548 29.700 -0.010 0.000 0.750 125 E HN 0.454 nan 8.360 nan 0.000 0.452 126 R N 0.481 121.051 120.500 0.116 0.000 2.328 126 R HA 0.024 4.364 4.340 -0.000 0.000 0.207 126 R C 0.112 176.581 176.300 0.282 0.000 1.056 126 R CA 0.370 56.600 56.100 0.217 0.000 1.016 126 R CB -0.130 30.355 30.300 0.307 0.000 0.872 126 R HN 0.125 nan 8.270 nan 0.000 0.471 127 R N -1.377 119.277 120.500 0.256 0.000 3.364 127 R HA -0.129 4.211 4.340 -0.000 0.000 0.283 127 R C -1.013 175.398 176.300 0.184 0.000 1.128 127 R CA 0.146 56.360 56.100 0.191 0.000 0.762 127 R CB -2.336 28.022 30.300 0.097 0.000 1.336 127 R HN 0.013 nan 8.270 nan 0.000 0.429 128 F N 0.904 120.877 119.950 0.039 0.000 2.370 128 F HA 0.466 4.993 4.527 0.000 0.000 0.319 128 F C 1.487 177.309 175.800 0.038 0.000 1.129 128 F CA -0.293 57.726 58.000 0.032 0.000 1.109 128 F CB 0.586 39.599 39.000 0.022 0.000 1.262 128 F HN 0.187 nan 8.300 nan 0.000 0.534 129 A N 2.201 125.122 122.820 0.170 0.000 2.535 129 A HA 0.318 4.638 4.320 -0.000 0.000 0.290 129 A C 1.132 178.798 177.584 0.137 0.000 1.270 129 A CA -0.259 51.844 52.037 0.111 0.000 0.937 129 A CB -1.063 17.979 19.000 0.071 0.000 1.096 129 A HN 0.709 nan 8.150 nan 0.000 0.534 130 V N 4.098 124.086 119.914 0.123 0.000 2.223 130 V HA -0.409 3.711 4.120 -0.000 0.000 0.253 130 V C 2.631 178.777 176.094 0.087 0.000 1.061 130 V CA 2.713 65.076 62.300 0.105 0.000 1.035 130 V CB -1.217 30.659 31.823 0.089 0.000 0.653 130 V HN 1.037 nan 8.190 nan 0.000 0.454 131 R N -0.185 120.361 120.500 0.077 0.000 2.136 131 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 131 R C 2.584 178.927 176.300 0.072 0.000 1.131 131 R CA 2.470 58.614 56.100 0.073 0.000 0.937 131 R CB -0.318 30.021 30.300 0.065 0.000 0.863 131 R HN 0.518 nan 8.270 nan 0.000 0.435 132 R N -0.221 120.325 120.500 0.077 0.000 2.132 132 R HA -0.211 4.129 4.340 -0.000 0.000 0.233 132 R C 2.426 178.772 176.300 0.078 0.000 1.125 132 R CA 1.830 57.977 56.100 0.078 0.000 0.914 132 R CB -0.821 29.535 30.300 0.093 0.000 0.845 132 R HN 0.388 nan 8.270 nan 0.000 0.431 133 A N 1.387 124.265 122.820 0.097 0.000 1.929 133 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 133 A C 2.242 179.846 177.584 0.034 0.000 1.211 133 A CA 2.178 54.253 52.037 0.063 0.000 0.657 133 A CB -0.940 18.095 19.000 0.058 0.000 0.827 133 A HN 0.339 nan 8.150 nan 0.000 0.462 134 I N -0.890 119.704 120.570 0.041 0.000 2.142 134 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 134 I C 2.511 178.649 176.117 0.036 0.000 1.078 134 I CA 1.984 63.302 61.300 0.031 0.000 1.343 134 I CB -0.502 37.522 38.000 0.040 0.000 1.046 134 I HN 0.310 nan 8.210 nan 0.000 0.405 135 K N 0.666 121.095 120.400 0.050 0.000 2.009 135 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 135 K C 2.212 178.836 176.600 0.040 0.000 1.049 135 K CA 1.661 57.978 56.287 0.051 0.000 0.929 135 K CB -0.309 32.224 32.500 0.055 0.000 0.714 135 K HN 0.362 nan 8.250 nan 0.000 0.440 136 Q N 0.247 120.070 119.800 0.038 0.000 1.985 136 Q HA -0.224 4.116 4.340 -0.000 0.000 0.207 136 Q C 2.310 178.320 176.000 0.017 0.000 0.996 136 Q CA 1.890 57.711 55.803 0.029 0.000 0.851 136 Q CB -0.355 28.402 28.738 0.032 0.000 0.921 136 Q HN 0.416 nan 8.270 nan 0.000 0.418 137 A N 0.196 123.021 122.820 0.008 0.000 1.917 137 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 137 A C 2.334 179.923 177.584 0.009 0.000 1.182 137 A CA 1.875 53.910 52.037 -0.003 0.000 0.633 137 A CB -0.961 18.030 19.000 -0.015 0.000 0.819 137 A HN 0.263 nan 8.150 nan 0.000 0.448 138 V N -0.321 119.604 119.914 0.018 0.000 2.295 138 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 138 V C 2.780 178.893 176.094 0.032 0.000 1.049 138 V CA 2.119 64.436 62.300 0.028 0.000 1.024 138 V CB -0.752 31.094 31.823 0.037 0.000 0.648 138 V HN 0.552 nan 8.190 nan 0.000 0.447 139 Q N 0.225 120.043 119.800 0.030 0.000 1.975 139 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 139 Q C 2.461 178.475 176.000 0.023 0.000 0.990 139 Q CA 2.022 57.843 55.803 0.029 0.000 0.845 139 Q CB -0.402 28.353 28.738 0.028 0.000 0.913 139 Q HN 0.616 nan 8.270 nan 0.000 0.420 140 R N -0.477 120.033 120.500 0.016 0.000 2.143 140 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 140 R C 2.410 178.718 176.300 0.012 0.000 1.126 140 R CA 2.022 58.128 56.100 0.010 0.000 0.927 140 R CB -1.054 29.246 30.300 0.000 0.000 0.860 140 R HN 0.115 nan 8.270 nan 0.000 0.433 141 V N 0.827 120.749 119.914 0.014 0.000 2.380 141 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 141 V C 2.233 178.344 176.094 0.029 0.000 1.063 141 V CA 1.896 64.208 62.300 0.019 0.000 1.055 141 V CB -0.404 31.434 31.823 0.025 0.000 0.657 141 V HN 0.296 nan 8.190 nan 0.000 0.455 142 M N -0.554 119.067 119.600 0.034 0.000 2.388 142 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 142 M C 1.936 178.255 176.300 0.032 0.000 1.088 142 M CA 1.375 56.700 55.300 0.042 0.000 1.134 142 M CB -0.539 32.090 32.600 0.048 0.000 1.384 142 M HN 0.373 nan 8.290 nan 0.000 0.447 143 E N -0.579 119.636 120.200 0.025 0.000 2.208 143 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 143 E C -0.281 176.327 176.600 0.014 0.000 0.988 143 E CA 0.802 57.214 56.400 0.019 0.000 0.828 143 E CB 0.225 29.935 29.700 0.017 0.000 0.763 143 E HN 0.443 nan 8.360 nan 0.000 0.478 144 S N -0.023 115.684 115.700 0.012 0.000 2.468 144 S HA 0.615 5.085 4.470 -0.000 0.000 0.190 144 S C 0.362 174.965 174.600 0.005 0.000 1.445 144 S CA -0.440 57.764 58.200 0.007 0.000 1.084 144 S CB 0.845 64.047 63.200 0.004 0.000 1.175 144 S HN 0.439 nan 8.310 nan 0.000 0.484 145 G N 1.733 110.536 108.800 0.005 0.000 2.498 145 G HA2 0.297 4.257 3.960 -0.000 0.000 0.245 145 G HA3 0.297 4.257 3.960 -0.000 0.000 0.245 145 G C 0.087 174.989 174.900 0.003 0.000 1.204 145 G CA -0.243 44.856 45.100 -0.002 0.000 0.933 145 G HN 2.275 nan 8.290 nan 0.000 0.574 146 A N -1.760 121.052 122.820 -0.012 0.000 2.439 146 A HA 0.171 4.491 4.320 -0.000 0.000 0.686 146 A C 0.689 178.285 177.584 0.019 0.000 0.142 146 A CA 2.033 54.068 52.037 -0.003 0.000 0.040 146 A CB -0.890 18.132 19.000 0.037 0.000 3.973 146 A HN 1.773 nan 8.150 nan 0.000 0.548 147 K N 0.659 121.081 120.400 0.036 0.000 2.447 147 K HA 0.417 4.737 4.320 -0.000 0.000 0.205 147 K C 0.591 177.407 176.600 0.360 0.000 1.059 147 K CA 0.673 57.044 56.287 0.141 0.000 1.065 147 K CB 1.363 33.900 32.500 0.061 0.000 0.885 147 K HN 1.789 nan 8.250 nan 0.000 0.545 148 G N 0.813 109.813 108.800 0.333 0.000 2.717 148 G HA2 0.582 4.542 3.960 -0.000 0.000 0.300 148 G HA3 0.582 4.542 3.960 -0.000 0.000 0.300 148 G C -1.844 173.194 174.900 0.231 0.000 1.424 148 G CA -0.437 44.858 45.100 0.325 0.000 1.033 148 G HN 0.100 nan 8.290 nan 0.000 0.577 149 A N 1.506 124.413 122.820 0.145 0.000 2.587 149 A HA 0.988 5.308 4.320 -0.000 0.000 0.293 149 A C -0.825 176.795 177.584 0.061 0.000 1.087 149 A CA -0.808 51.297 52.037 0.112 0.000 0.692 149 A CB 2.452 21.502 19.000 0.084 0.000 1.291 149 A HN 1.191 nan 8.150 nan 0.000 0.407 150 K N 1.033 121.459 120.400 0.044 0.000 2.579 150 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 150 K C -2.062 174.511 176.600 -0.045 0.000 0.950 150 K CA -0.431 55.815 56.287 -0.069 0.000 0.862 150 K CB 1.823 34.183 32.500 -0.232 0.000 1.317 150 K HN 0.639 nan 8.250 nan 0.000 0.436 151 V N 4.643 124.500 119.914 -0.095 0.000 2.815 151 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 151 V C -0.315 175.699 176.094 -0.133 0.000 1.064 151 V CA -0.843 61.422 62.300 -0.059 0.000 0.952 151 V CB 1.817 33.622 31.823 -0.030 0.000 1.020 151 V HN 0.671 nan 8.190 nan 0.000 0.439 152 I N 2.386 122.913 120.570 -0.071 0.000 2.571 152 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 152 I C -0.978 175.142 176.117 0.004 0.000 1.115 152 I CA -0.709 60.540 61.300 -0.085 0.000 1.045 152 I CB 2.242 40.180 38.000 -0.103 0.000 1.238 152 I HN 0.268 nan 8.210 nan 0.000 0.424 153 V N 4.209 124.134 119.914 0.019 0.000 2.667 153 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 153 V C 0.623 176.763 176.094 0.077 0.000 1.048 153 V CA -0.295 62.038 62.300 0.054 0.000 0.928 153 V CB 2.002 33.858 31.823 0.055 0.000 1.004 153 V HN 0.985 nan 8.190 nan 0.000 0.444 154 S N 3.572 119.332 115.700 0.099 0.000 2.078 154 S HA 0.419 4.889 4.470 -0.000 0.000 0.194 154 S C 0.711 175.361 174.600 0.083 0.000 1.346 154 S CA 0.331 58.593 58.200 0.104 0.000 1.309 154 S CB -0.216 63.062 63.200 0.130 0.000 0.721 154 S HN 1.059 nan 8.310 nan 0.000 0.396 155 G N -1.490 107.358 108.800 0.080 0.000 2.736 155 G HA2 0.486 4.446 3.960 -0.000 0.000 0.229 155 G HA3 0.486 4.446 3.960 -0.000 0.000 0.229 155 G C -0.515 174.405 174.900 0.034 0.000 1.380 155 G CA -1.126 44.005 45.100 0.052 0.000 1.040 155 G HN 0.649 nan 8.290 nan 0.000 0.568 156 R N -1.160 119.328 120.500 -0.019 0.000 3.460 156 R HA -0.172 4.168 4.340 -0.000 0.000 0.254 156 R C 0.084 176.260 176.300 -0.207 0.000 1.028 156 R CA 0.258 56.276 56.100 -0.136 0.000 0.688 156 R CB -1.718 28.508 30.300 -0.123 0.000 1.062 156 R HN 0.413 nan 8.270 nan 0.000 0.463 157 I N 1.218 121.739 120.570 -0.081 0.000 2.752 157 I HA -0.106 4.064 4.170 -0.000 0.000 0.286 157 I C 1.601 177.655 176.117 -0.105 0.000 1.180 157 I CA 1.687 62.965 61.300 -0.037 0.000 1.404 157 I CB 0.329 38.335 38.000 0.009 0.000 1.389 157 I HN 0.613 nan 8.210 nan 0.000 0.549 158 G N 4.642 113.395 108.800 -0.078 0.000 2.176 158 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.252 158 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.252 158 G C 0.971 175.708 174.900 -0.272 0.000 1.024 158 G CA 0.315 45.371 45.100 -0.073 0.000 0.755 158 G HN 1.488 nan 8.290 nan 0.000 0.507 159 G N -1.401 106.879 108.800 -0.867 0.000 2.189 159 G HA2 0.121 4.081 3.960 -0.000 0.000 0.267 159 G HA3 0.121 4.081 3.960 -0.000 0.000 0.267 159 G C 1.002 175.647 174.900 -0.425 0.000 0.975 159 G CA 1.233 45.745 45.100 -0.980 0.000 0.644 159 G HN 2.385 nan 8.290 nan 0.000 0.537 160 A N 0.225 122.867 122.820 -0.296 0.000 2.566 160 A HA 0.467 4.787 4.320 -0.000 0.000 0.245 160 A C 1.206 178.706 177.584 -0.139 0.000 1.056 160 A CA 1.428 53.373 52.037 -0.154 0.000 0.757 160 A CB 0.099 19.037 19.000 -0.103 0.000 0.979 160 A HN 0.686 nan 8.150 nan 0.000 0.508 161 E N 1.247 121.395 120.200 -0.088 0.000 2.267 161 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 161 E C 0.299 176.875 176.600 -0.041 0.000 0.998 161 E CA 0.891 57.256 56.400 -0.058 0.000 0.830 161 E CB 0.126 29.806 29.700 -0.033 0.000 0.751 161 E HN 0.686 nan 8.360 nan 0.000 0.491 162 Q N 0.301 120.078 119.800 -0.038 0.000 2.372 162 Q HA 0.319 4.659 4.340 -0.000 0.000 0.259 162 Q C -1.206 174.782 176.000 -0.020 0.000 0.993 162 Q CA -0.320 55.470 55.803 -0.021 0.000 0.854 162 Q CB 1.539 30.268 28.738 -0.014 0.000 1.231 162 Q HN 0.242 nan 8.270 nan 0.000 0.462 163 A N 5.158 127.973 122.820 -0.009 0.000 2.573 163 A HA -0.003 4.317 4.320 -0.000 0.000 0.250 163 A C 0.362 177.954 177.584 0.013 0.000 1.049 163 A CA 0.638 52.677 52.037 0.003 0.000 0.767 163 A CB 0.127 19.138 19.000 0.018 0.000 0.965 163 A HN 0.696 nan 8.150 nan 0.000 0.514 164 R N 1.352 121.862 120.500 0.017 0.000 2.936 164 R HA 0.830 5.170 4.340 -0.000 0.000 0.218 164 R C -0.837 175.494 176.300 0.053 0.000 1.528 164 R CA -0.751 55.368 56.100 0.031 0.000 1.005 164 R CB 0.717 31.032 30.300 0.025 0.000 2.099 164 R HN 0.517 nan 8.270 nan 0.000 0.527 165 T N 0.969 115.567 114.554 0.073 0.000 3.705 165 T HA 0.124 4.474 4.350 -0.000 0.000 0.342 165 T C -1.739 173.041 174.700 0.134 0.000 1.043 165 T CA -0.548 61.611 62.100 0.098 0.000 1.071 165 T CB 1.638 70.572 68.868 0.110 0.000 1.124 165 T HN 0.342 nan 8.240 nan 0.000 0.467 166 E N 1.917 122.186 120.200 0.115 0.000 2.175 166 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 166 E C -0.512 176.169 176.600 0.134 0.000 0.969 166 E CA -0.478 56.007 56.400 0.142 0.000 0.796 166 E CB 0.818 30.578 29.700 0.100 0.000 1.104 166 E HN 0.504 nan 8.360 nan 0.000 0.395 167 W N 3.061 124.367 121.300 0.011 0.000 1.648 167 W HA 0.552 5.212 4.660 -0.000 0.000 0.641 167 W C -0.110 176.412 176.519 0.005 0.000 1.396 167 W CA 1.056 58.402 57.345 0.001 0.000 1.284 167 W CB -0.096 29.358 29.460 -0.009 0.000 3.442 167 W HN 0.599 nan 8.180 nan 0.000 0.773 168 A N -0.071 122.956 122.820 0.344 0.000 2.434 168 A HA 0.433 4.753 4.320 -0.000 0.000 0.686 168 A C -0.804 176.828 177.584 0.080 0.000 0.138 168 A CA -0.483 51.670 52.037 0.194 0.000 0.025 168 A CB -1.663 17.390 19.000 0.088 0.000 3.973 168 A HN 1.838 nan 8.150 nan 0.000 0.548 169 A N 2.745 125.669 122.820 0.174 0.000 2.573 169 A HA 0.744 5.064 4.320 -0.000 0.000 0.299 169 A C -0.902 176.760 177.584 0.129 0.000 1.060 169 A CA -0.016 52.082 52.037 0.102 0.000 0.736 169 A CB 0.987 20.014 19.000 0.045 0.000 1.280 169 A HN 1.462 nan 8.150 nan 0.000 0.401 170 Q N 0.592 120.446 119.800 0.090 0.000 2.375 170 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 170 Q C 0.294 176.345 176.000 0.085 0.000 1.074 170 Q CA -0.298 55.556 55.803 0.085 0.000 0.808 170 Q CB 2.208 30.990 28.738 0.073 0.000 1.327 170 Q HN 2.394 nan 8.270 nan 0.000 0.441 171 G N 2.199 111.046 108.800 0.078 0.000 3.318 171 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.678 171 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.678 171 G C -0.511 174.436 174.900 0.078 0.000 1.615 171 G CA -0.725 44.426 45.100 0.084 0.000 1.235 171 G HN 0.601 nan 8.290 nan 0.000 0.601 172 R N -0.542 119.984 120.500 0.043 0.000 3.972 172 R HA -0.064 4.276 4.340 -0.000 0.000 0.133 172 R C 0.544 176.680 176.300 -0.274 0.000 0.492 172 R CA 1.205 57.246 56.100 -0.099 0.000 0.819 172 R CB -0.559 29.718 30.300 -0.038 0.000 1.090 172 R HN 0.973 nan 8.270 nan 0.000 0.252 173 V N 4.822 124.551 119.914 -0.308 0.000 2.793 173 V HA 0.080 4.200 4.120 -0.000 0.000 0.361 173 V C -1.735 174.209 176.094 -0.251 0.000 1.298 173 V CA -0.867 61.272 62.300 -0.268 0.000 1.343 173 V CB 1.337 33.117 31.823 -0.071 0.000 1.410 173 V HN 0.617 nan 8.190 nan 0.000 0.656 174 P HA 0.001 nan 4.420 nan 0.000 0.248 174 P C 1.183 178.455 177.300 -0.048 0.000 1.550 174 P CA 0.228 63.217 63.100 -0.186 0.000 1.252 174 P CB 0.483 32.045 31.700 -0.230 0.000 1.869 175 L N 0.747 121.969 121.223 -0.001 0.000 2.351 175 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 175 L C 1.897 178.759 176.870 -0.013 0.000 1.127 175 L CA 1.832 56.688 54.840 0.027 0.000 0.786 175 L CB -1.012 41.045 42.059 -0.003 0.000 0.914 175 L HN 0.396 nan 8.230 nan 0.000 0.443 176 H N -1.351 117.694 119.070 -0.042 0.000 2.399 176 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 176 H C 0.896 176.270 175.328 0.078 0.000 1.048 176 H CA 0.580 56.611 56.048 -0.029 0.000 1.370 176 H CB 0.350 30.088 29.762 -0.040 0.000 1.428 176 H HN 0.017 nan 8.280 nan 0.000 0.534 177 T N 2.050 116.719 114.554 0.191 0.000 2.891 177 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 177 T C -0.096 174.720 174.700 0.193 0.000 0.942 177 T CA -0.426 61.770 62.100 0.160 0.000 1.200 177 T CB -1.025 67.899 68.868 0.094 0.000 0.922 177 T HN 0.121 nan 8.240 nan 0.000 0.585 178 L N 7.221 128.583 121.223 0.231 0.000 2.652 178 L HA 0.273 4.613 4.340 -0.000 0.000 0.284 178 L C 1.223 178.144 176.870 0.084 0.000 1.204 178 L CA 0.829 55.777 54.840 0.181 0.000 1.105 178 L CB -0.851 41.276 42.059 0.114 0.000 1.393 178 L HN 0.839 nan 8.230 nan 0.000 0.452 179 R N 2.589 123.148 120.500 0.099 0.000 2.172 179 R HA -0.062 4.278 4.340 -0.000 0.000 0.316 179 R C 0.494 176.884 176.300 0.151 0.000 0.426 179 R CA 0.772 56.924 56.100 0.087 0.000 1.132 179 R CB -1.513 28.832 30.300 0.075 0.000 1.542 179 R HN 0.520 nan 8.270 nan 0.000 0.482 180 A N 1.714 124.663 122.820 0.215 0.000 1.855 180 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 180 A C 0.914 178.718 177.584 0.368 0.000 1.191 180 A CA 1.802 54.081 52.037 0.404 0.000 0.613 180 A CB -0.327 18.895 19.000 0.371 0.000 0.829 180 A HN 0.759 nan 8.150 nan 0.000 0.442 181 N N -1.720 117.122 118.700 0.238 0.000 3.001 181 N HA -0.110 4.630 4.740 -0.000 0.000 0.261 181 N C -1.045 174.582 175.510 0.195 0.000 1.115 181 N CA 0.534 53.666 53.050 0.136 0.000 0.667 181 N CB -1.867 36.643 38.487 0.039 0.000 1.005 181 N HN 0.405 nan 8.380 nan 0.000 0.573 182 I N 0.485 121.191 120.570 0.226 0.000 2.378 182 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 182 I C 0.179 176.375 176.117 0.131 0.000 0.992 182 I CA -0.914 60.538 61.300 0.254 0.000 1.154 182 I CB 1.454 39.633 38.000 0.298 0.000 1.315 182 I HN 0.282 nan 8.210 nan 0.000 0.448 183 D N 5.420 125.877 120.400 0.095 0.000 2.264 183 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 183 D C -1.274 175.003 176.300 -0.037 0.000 1.113 183 D CA 0.130 54.149 54.000 0.031 0.000 0.871 183 D CB 0.918 41.724 40.800 0.010 0.000 1.167 183 D HN 0.307 nan 8.370 nan 0.000 0.447 184 Y N 2.015 122.180 120.300 -0.224 0.000 2.377 184 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 184 Y C -0.282 175.488 175.900 -0.216 0.000 1.011 184 Y CA -0.709 57.133 58.100 -0.430 0.000 1.093 184 Y CB 1.920 40.022 38.460 -0.595 0.000 1.201 184 Y HN 0.376 nan 8.280 nan 0.000 0.455 185 G N 5.913 114.121 108.800 -0.988 0.000 2.719 185 G HA2 0.415 4.375 3.960 -0.000 0.000 0.284 185 G HA3 0.415 4.375 3.960 -0.000 0.000 0.284 185 G C -2.436 172.063 174.900 -0.669 0.000 1.488 185 G CA -0.582 44.137 45.100 -0.635 0.000 1.139 185 G HN 0.584 nan 8.290 nan 0.000 0.552 186 F N 3.095 122.686 119.950 -0.598 0.000 2.443 186 F HA 0.823 5.350 4.527 -0.000 0.000 0.335 186 F C -0.069 175.644 175.800 -0.144 0.000 1.104 186 F CA -0.925 56.882 58.000 -0.322 0.000 1.013 186 F CB 2.060 40.984 39.000 -0.127 0.000 1.136 186 F HN 0.684 nan 8.300 nan 0.000 0.470 187 A N 7.051 129.033 122.820 -1.396 0.000 2.393 187 A HA 0.592 4.912 4.320 -0.000 0.000 0.306 187 A C -1.414 175.442 177.584 -1.214 0.000 1.050 187 A CA -0.731 50.702 52.037 -1.007 0.000 0.724 187 A CB 1.252 19.973 19.000 -0.465 0.000 1.248 187 A HN 0.867 nan 8.150 nan 0.000 0.424 188 L N 1.114 121.938 121.223 -0.666 0.000 2.739 188 L HA 0.750 5.090 4.340 -0.000 0.000 0.175 188 L C 0.675 177.441 176.870 -0.173 0.000 1.140 188 L CA 0.938 55.626 54.840 -0.252 0.000 1.033 188 L CB 1.285 43.325 42.059 -0.032 0.000 1.834 188 L HN 1.351 nan 8.230 nan 0.000 0.498 189 A N 0.804 123.585 122.820 -0.064 0.000 2.249 189 A HA 0.247 4.567 4.320 -0.000 0.000 0.238 189 A C -0.198 177.363 177.584 -0.038 0.000 1.638 189 A CA -0.590 51.416 52.037 -0.051 0.000 1.716 189 A CB -0.238 18.743 19.000 -0.032 0.000 0.959 189 A HN 0.660 nan 8.150 nan 0.000 0.901 190 R N 0.496 120.970 120.500 -0.043 0.000 2.566 190 R HA 0.309 4.649 4.340 -0.000 0.000 0.273 190 R C -0.111 176.125 176.300 -0.107 0.000 0.981 190 R CA 1.087 57.157 56.100 -0.051 0.000 1.091 190 R CB 0.219 30.493 30.300 -0.044 0.000 0.924 190 R HN 0.452 nan 8.270 nan 0.000 0.411 191 T N 0.079 114.533 114.554 -0.165 0.000 2.864 191 T HA 0.048 4.398 4.350 -0.000 0.000 0.299 191 T C 1.073 175.574 174.700 -0.332 0.000 1.166 191 T CA -0.594 61.293 62.100 -0.355 0.000 1.007 191 T CB 1.836 70.242 68.868 -0.770 0.000 1.219 191 T HN 0.660 nan 8.240 nan 0.000 0.506 192 T N 0.266 114.600 114.554 -0.367 0.000 2.822 192 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 192 T C 1.459 176.106 174.700 -0.089 0.000 1.064 192 T CA 2.225 64.218 62.100 -0.178 0.000 1.131 192 T CB -0.373 68.430 68.868 -0.108 0.000 0.858 192 T HN 0.688 nan 8.240 nan 0.000 0.483 193 Y N -0.835 119.479 120.300 0.023 0.000 2.498 193 Y HA 0.652 5.202 4.550 -0.000 0.000 0.259 193 Y C 0.824 176.738 175.900 0.024 0.000 1.086 193 Y CA -0.591 57.523 58.100 0.023 0.000 1.287 193 Y CB -0.082 38.392 38.460 0.023 0.000 1.146 193 Y HN 0.271 nan 8.280 nan 0.000 0.523 194 G N -0.083 108.809 108.800 0.154 0.000 2.352 194 G HA2 0.276 4.236 3.960 -0.000 0.000 0.305 194 G HA3 0.276 4.236 3.960 -0.000 0.000 0.305 194 G C -1.723 173.255 174.900 0.129 0.000 1.537 194 G CA -0.686 44.513 45.100 0.166 0.000 0.959 194 G HN 0.104 nan 8.290 nan 0.000 0.668 195 V N 0.739 120.712 119.914 0.097 0.000 2.694 195 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 195 V C 0.520 176.693 176.094 0.133 0.000 1.054 195 V CA 0.449 62.804 62.300 0.092 0.000 1.161 195 V CB 0.510 32.388 31.823 0.091 0.000 0.916 195 V HN 0.583 nan 8.190 nan 0.000 0.490 196 L N 5.056 126.354 121.223 0.125 0.000 2.446 196 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 196 L C 0.598 177.544 176.870 0.126 0.000 0.975 196 L CA -0.507 54.418 54.840 0.142 0.000 0.848 196 L CB 1.495 43.651 42.059 0.162 0.000 1.225 196 L HN 0.724 nan 8.230 nan 0.000 0.410 197 G N 2.083 111.011 108.800 0.214 0.000 2.594 197 G HA2 0.450 4.410 3.960 -0.000 0.000 0.243 197 G HA3 0.450 4.410 3.960 -0.000 0.000 0.243 197 G C -0.428 174.559 174.900 0.144 0.000 1.229 197 G CA -0.153 45.157 45.100 0.350 0.000 0.843 197 G HN 0.308 nan 8.290 nan 0.000 0.578 198 V N 1.784 121.641 119.914 -0.095 0.000 2.524 198 V HA 0.348 4.468 4.120 -0.000 0.000 0.297 198 V C -0.162 175.887 176.094 -0.076 0.000 1.035 198 V CA -0.872 61.365 62.300 -0.105 0.000 0.867 198 V CB 1.584 33.288 31.823 -0.198 0.000 1.004 198 V HN 0.758 nan 8.190 nan 0.000 0.426 199 K N 2.865 123.311 120.400 0.076 0.000 2.164 199 K HA 0.904 5.224 4.320 -0.000 0.000 0.258 199 K C -0.419 176.206 176.600 0.042 0.000 0.951 199 K CA -0.482 55.861 56.287 0.093 0.000 0.844 199 K CB 2.376 35.089 32.500 0.355 0.000 1.099 199 K HN 0.824 nan 8.250 nan 0.000 0.435 200 A N 2.693 125.476 122.820 -0.062 0.000 2.381 200 A HA 0.553 4.873 4.320 -0.000 0.000 0.299 200 A C -1.853 175.746 177.584 0.024 0.000 1.049 200 A CA -0.614 51.427 52.037 0.007 0.000 0.715 200 A CB 0.595 19.542 19.000 -0.089 0.000 1.222 200 A HN 0.612 nan 8.150 nan 0.000 0.428 201 Y N 1.951 122.229 120.300 -0.036 0.000 2.326 201 Y HA 0.580 5.130 4.550 -0.000 0.000 0.331 201 Y C -0.146 175.782 175.900 0.046 0.000 0.962 201 Y CA -0.775 57.342 58.100 0.029 0.000 1.167 201 Y CB 1.673 40.151 38.460 0.029 0.000 1.148 201 Y HN 0.534 nan 8.280 nan 0.000 0.463 202 I N 4.725 125.400 120.570 0.174 0.000 2.389 202 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 202 I C -0.983 175.268 176.117 0.223 0.000 0.999 202 I CA -0.839 60.556 61.300 0.159 0.000 1.129 202 I CB 1.314 39.359 38.000 0.075 0.000 1.288 202 I HN 0.378 nan 8.210 nan 0.000 0.444 203 F N 8.304 128.298 119.950 0.073 0.000 2.408 203 F HA 0.694 5.221 4.527 -0.000 0.000 0.344 203 F C -1.065 174.763 175.800 0.048 0.000 1.112 203 F CA -0.906 57.134 58.000 0.067 0.000 1.096 203 F CB 0.845 39.888 39.000 0.073 0.000 1.129 203 F HN 0.191 nan 8.300 nan 0.000 0.486 204 L N 6.122 126.997 121.223 -0.581 0.000 2.409 204 L HA 0.724 5.064 4.340 -0.000 0.000 0.272 204 L C 0.604 177.068 176.870 -0.677 0.000 0.980 204 L CA -0.870 53.668 54.840 -0.503 0.000 0.826 204 L CB 1.159 43.094 42.059 -0.206 0.000 1.268 204 L HN 0.952 nan 8.230 nan 0.000 0.407 205 G N 1.784 110.249 108.800 -0.559 0.000 2.561 205 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.360 205 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.360 205 G C 0.124 174.804 174.900 -0.368 0.000 1.328 205 G CA 1.119 46.001 45.100 -0.364 0.000 0.918 205 G HN 0.911 nan 8.290 nan 0.000 0.542 206 E N -2.825 117.321 120.200 -0.090 0.000 3.208 206 E HA 0.371 4.721 4.350 -0.000 0.000 0.217 206 E C 1.518 178.150 176.600 0.053 0.000 1.211 206 E CA -0.017 56.420 56.400 0.062 0.000 1.104 206 E CB 0.091 29.884 29.700 0.154 0.000 2.792 206 E HN 0.537 nan 8.360 nan 0.000 0.552 207 V N 0.000 119.943 119.914 0.048 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.037 0.000 1.235 207 V CB 0.000 31.841 31.823 0.029 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556