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 2bkq_1_D DATA FIRST_RESID 2 DATA SEQUENCE DPVVLSYMDS LLRQSDVSLL DPPSWLNDHI IGFAFEYFAN SQFHDSSDHV DATA SEQUENCE SFISPEVTQF IKCTSNPAEI AMFLEPLDLP NKRVVFLAIN DNSNQAAGGS DATA SEQUENCE HWSLLVYLQD KNSFFHYDSH SRSNSVHAKQ VAEKLEAFLG RKGDKLAFVE DATA SEQUENCE EKAPAQQNSY DCGMYVICNT EALCQNFFRQ QTESLLQLLT PAYITKKRGE DATA SEQUENCE WKDLIATLAK K 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.017 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 P HA 0.338 nan 4.420 nan 0.000 0.281 3 P C -0.006 177.272 177.300 -0.036 0.000 1.249 3 P CA -0.570 62.515 63.100 -0.025 0.000 0.810 3 P CB 1.148 32.834 31.700 -0.023 0.000 1.008 4 V N 2.255 122.146 119.914 -0.038 0.000 2.673 4 V HA -0.061 4.059 4.120 0.000 0.000 0.303 4 V C 1.618 177.681 176.094 -0.052 0.000 1.046 4 V CA 0.490 62.761 62.300 -0.049 0.000 1.126 4 V CB 1.000 32.798 31.823 -0.042 0.000 0.934 4 V HN 0.391 nan 8.190 nan 0.000 0.487 5 V N 4.507 124.379 119.914 -0.071 0.000 2.911 5 V HA 0.328 4.448 4.120 0.000 0.000 0.237 5 V C 0.032 176.075 176.094 -0.085 0.000 1.156 5 V CA 0.399 62.651 62.300 -0.079 0.000 1.180 5 V CB 0.809 32.571 31.823 -0.100 0.000 0.932 5 V HN 0.591 nan 8.190 nan 0.000 0.483 6 L N -0.474 120.687 121.223 -0.103 0.000 2.493 6 L HA 0.643 4.983 4.340 0.000 0.000 0.265 6 L C -0.773 176.069 176.870 -0.048 0.000 0.954 6 L CA 0.031 54.816 54.840 -0.093 0.000 0.844 6 L CB 2.113 44.051 42.059 -0.201 0.000 1.302 6 L HN -0.029 nan 8.230 nan 0.000 0.405 7 S N 4.047 119.758 115.700 0.017 0.000 2.474 7 S HA 0.606 5.076 4.470 0.000 0.000 0.321 7 S C -1.630 173.067 174.600 0.161 0.000 1.080 7 S CA -0.226 58.008 58.200 0.057 0.000 1.106 7 S CB 0.257 63.474 63.200 0.028 0.000 0.984 7 S HN 0.548 nan 8.310 nan 0.000 0.464 8 Y N 7.803 128.145 120.300 0.070 0.000 2.333 8 Y HA 0.406 4.957 4.550 0.001 0.000 0.324 8 Y C 0.306 176.295 175.900 0.149 0.000 1.033 8 Y CA -0.758 57.432 58.100 0.151 0.000 1.224 8 Y CB 0.305 38.957 38.460 0.319 0.000 1.120 8 Y HN 0.775 nan 8.280 nan 0.000 0.457 9 M N 1.342 120.739 119.600 -0.337 0.000 7.319 9 M HA -0.375 4.105 4.480 0.000 0.000 0.313 9 M C 0.407 176.687 176.300 -0.034 0.000 0.480 9 M CA 2.018 57.179 55.300 -0.232 0.000 1.311 9 M CB -1.457 30.956 32.600 -0.310 0.000 0.421 9 M HN 0.710 nan 8.290 nan 0.000 0.747 10 D N 0.999 121.417 120.400 0.031 0.000 2.349 10 D HA 0.158 4.798 4.640 0.000 0.000 0.224 10 D C 0.017 176.382 176.300 0.107 0.000 1.029 10 D CA 0.411 54.453 54.000 0.070 0.000 0.879 10 D CB -0.007 40.846 40.800 0.090 0.000 0.906 10 D HN 0.300 nan 8.370 nan 0.000 0.528 11 S N 0.781 116.579 115.700 0.163 0.000 2.457 11 S HA 0.359 4.829 4.470 0.000 0.000 0.289 11 S C -0.241 174.409 174.600 0.083 0.000 1.163 11 S CA -0.655 57.652 58.200 0.177 0.000 1.078 11 S CB 1.673 65.092 63.200 0.365 0.000 0.987 11 S HN 0.049 nan 8.310 nan 0.000 0.482 12 L N 4.822 126.031 121.223 -0.023 0.000 2.295 12 L HA 0.491 4.831 4.340 0.000 0.000 0.281 12 L C -1.102 175.669 176.870 -0.166 0.000 1.018 12 L CA -0.227 54.564 54.840 -0.081 0.000 0.841 12 L CB 0.591 42.597 42.059 -0.089 0.000 1.218 12 L HN 0.607 nan 8.230 nan 0.000 0.424 13 L N 5.250 126.382 121.223 -0.150 0.000 2.255 13 L HA 0.470 4.811 4.340 0.000 0.000 0.289 13 L C 0.281 177.067 176.870 -0.140 0.000 1.046 13 L CA -0.590 54.142 54.840 -0.181 0.000 0.816 13 L CB 1.056 42.955 42.059 -0.266 0.000 1.197 13 L HN 0.584 nan 8.230 nan 0.000 0.427 14 R N 0.904 121.331 120.500 -0.120 0.000 2.546 14 R HA 0.135 4.475 4.340 0.000 0.000 0.266 14 R C 0.887 177.151 176.300 -0.060 0.000 1.086 14 R CA -0.400 55.654 56.100 -0.078 0.000 1.160 14 R CB 0.594 30.859 30.300 -0.059 0.000 1.138 14 R HN 0.391 nan 8.270 nan 0.000 0.567 15 Q N 0.665 120.438 119.800 -0.045 0.000 2.077 15 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 15 Q C 1.498 177.484 176.000 -0.023 0.000 0.989 15 Q CA 2.640 58.421 55.803 -0.037 0.000 0.853 15 Q CB -0.414 28.307 28.738 -0.028 0.000 0.907 15 Q HN 0.747 nan 8.270 nan 0.000 0.418 16 S N -0.098 115.597 115.700 -0.008 0.000 2.402 16 S HA -0.189 4.282 4.470 0.000 0.000 0.233 16 S C 1.459 176.072 174.600 0.020 0.000 1.030 16 S CA 1.387 59.594 58.200 0.011 0.000 1.003 16 S CB -0.440 62.775 63.200 0.025 0.000 0.813 16 S HN 0.407 nan 8.310 nan 0.000 0.477 17 D N 1.590 121.998 120.400 0.013 0.000 2.103 17 D HA -0.005 4.636 4.640 0.000 0.000 0.199 17 D C 2.231 178.524 176.300 -0.012 0.000 0.978 17 D CA 1.213 55.228 54.000 0.024 0.000 0.829 17 D CB -0.489 40.318 40.800 0.012 0.000 0.981 17 D HN 0.359 nan 8.370 nan 0.000 0.464 18 V N 1.332 121.218 119.914 -0.045 0.000 2.407 18 V HA -0.195 3.926 4.120 0.000 0.000 0.248 18 V C 2.456 178.531 176.094 -0.031 0.000 1.055 18 V CA 1.516 63.780 62.300 -0.061 0.000 1.049 18 V CB -0.558 31.214 31.823 -0.084 0.000 0.662 18 V HN 0.103 nan 8.190 nan 0.000 0.455 19 S N 0.084 115.773 115.700 -0.018 0.000 2.423 19 S HA -0.024 4.446 4.470 0.000 0.000 0.231 19 S C 1.807 176.408 174.600 0.003 0.000 1.014 19 S CA 1.047 59.242 58.200 -0.009 0.000 0.965 19 S CB -0.361 62.837 63.200 -0.005 0.000 0.785 19 S HN 0.509 nan 8.310 nan 0.000 0.495 20 L N 0.895 122.127 121.223 0.016 0.000 2.349 20 L HA -0.050 4.291 4.340 0.000 0.000 0.220 20 L C 1.703 178.584 176.870 0.018 0.000 1.130 20 L CA 0.727 55.589 54.840 0.037 0.000 0.791 20 L CB -0.523 41.574 42.059 0.063 0.000 0.918 20 L HN 0.319 nan 8.230 nan 0.000 0.444 21 L N -1.120 120.103 121.223 -0.001 0.000 2.492 21 L HA -0.008 4.333 4.340 0.000 0.000 0.223 21 L C 0.156 177.024 176.870 -0.003 0.000 1.132 21 L CA 0.136 54.974 54.840 -0.003 0.000 0.850 21 L CB -0.181 41.882 42.059 0.006 0.000 0.966 21 L HN 0.141 nan 8.230 nan 0.000 0.454 22 D N 1.158 121.551 120.400 -0.012 0.000 2.317 22 D HA 0.193 4.833 4.640 0.000 0.000 0.252 22 D C -2.164 174.105 176.300 -0.052 0.000 1.174 22 D CA -1.549 52.437 54.000 -0.024 0.000 0.866 22 D CB 0.963 41.748 40.800 -0.024 0.000 1.127 22 D HN -0.072 nan 8.370 nan 0.000 0.467 23 P HA 0.154 nan 4.420 nan 0.000 0.272 23 P C -2.123 175.041 177.300 -0.227 0.000 1.223 23 P CA -1.136 61.864 63.100 -0.167 0.000 0.784 23 P CB -0.025 31.649 31.700 -0.043 0.000 0.923 24 P HA 0.173 nan 4.420 nan 0.000 0.243 24 P C -0.539 176.318 177.300 -0.738 0.000 1.672 24 P CA -0.092 62.350 63.100 -1.097 0.000 1.000 24 P CB -0.075 30.974 31.700 -1.085 0.000 1.562 25 S N 0.299 115.842 115.700 -0.260 0.000 2.572 25 S HA 0.120 4.590 4.470 0.000 0.000 0.279 25 S C -0.260 174.408 174.600 0.113 0.000 1.341 25 S CA -0.130 58.078 58.200 0.014 0.000 1.043 25 S CB 0.221 63.444 63.200 0.039 0.000 0.887 25 S HN 0.190 nan 8.310 nan 0.000 0.516 26 W N 2.598 123.945 121.300 0.077 0.000 2.315 26 W HA 0.440 5.101 4.660 0.001 0.000 0.316 26 W C -0.004 176.593 176.519 0.130 0.000 1.211 26 W CA -0.738 56.706 57.345 0.165 0.000 1.201 26 W CB 0.188 29.755 29.460 0.178 0.000 1.184 26 W HN 0.380 nan 8.180 nan 0.000 0.544 27 L N 4.478 125.884 121.223 0.305 0.000 2.436 27 L HA 0.224 4.565 4.340 0.000 0.000 0.265 27 L C 0.546 177.575 176.870 0.264 0.000 1.168 27 L CA -0.632 54.296 54.840 0.147 0.000 0.815 27 L CB 0.148 42.155 42.059 -0.086 0.000 1.109 27 L HN 0.528 nan 8.230 nan 0.000 0.462 28 N N -0.087 118.694 118.700 0.135 0.000 2.592 28 N HA 0.120 4.861 4.740 0.000 0.000 0.292 28 N C 0.112 175.658 175.510 0.061 0.000 1.260 28 N CA -0.759 52.415 53.050 0.207 0.000 0.910 28 N CB 0.446 38.997 38.487 0.107 0.000 1.257 28 N HN 0.568 nan 8.380 nan 0.000 0.569 29 D N -1.130 119.362 120.400 0.152 0.000 2.264 29 D HA -0.170 4.470 4.640 0.000 0.000 0.208 29 D C 1.055 177.315 176.300 -0.067 0.000 0.966 29 D CA 1.374 55.398 54.000 0.039 0.000 0.864 29 D CB -0.708 40.201 40.800 0.183 0.000 0.933 29 D HN 0.729 nan 8.370 nan 0.000 0.499 30 H N -0.282 118.794 119.070 0.009 0.000 2.357 30 H HA 0.025 4.581 4.556 0.000 0.000 0.301 30 H C 1.945 177.254 175.328 -0.031 0.000 1.082 30 H CA 0.635 56.684 56.048 0.002 0.000 1.342 30 H CB 0.336 30.106 29.762 0.014 0.000 1.389 30 H HN 0.054 nan 8.280 nan 0.000 0.511 31 I N 0.711 121.298 120.570 0.030 0.000 2.233 31 I HA -0.205 3.966 4.170 0.000 0.000 0.243 31 I C 2.332 178.316 176.117 -0.221 0.000 1.093 31 I CA 1.199 62.462 61.300 -0.061 0.000 1.380 31 I CB -0.773 37.158 38.000 -0.115 0.000 1.067 31 I HN 0.307 nan 8.210 nan 0.000 0.413 32 I N 0.895 121.207 120.570 -0.430 0.000 2.163 32 I HA -0.244 3.926 4.170 0.000 0.000 0.243 32 I C 2.693 178.493 176.117 -0.527 0.000 1.085 32 I CA 1.656 62.559 61.300 -0.661 0.000 1.347 32 I CB -0.977 36.391 38.000 -1.052 0.000 1.044 32 I HN 0.237 nan 8.210 nan 0.000 0.408 33 G N 0.887 109.510 108.800 -0.294 0.000 2.446 33 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 33 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 33 G C 1.595 176.521 174.900 0.043 0.000 1.168 33 G CA 0.777 45.833 45.100 -0.073 0.000 0.771 33 G HN 0.374 nan 8.290 nan 0.000 0.551 34 F N 2.633 122.544 119.950 -0.066 0.000 2.095 34 F HA 0.020 4.547 4.527 0.000 0.000 0.298 34 F C 2.747 178.481 175.800 -0.110 0.000 1.104 34 F CA 1.364 59.349 58.000 -0.025 0.000 1.232 34 F CB -0.584 38.377 39.000 -0.064 0.000 0.987 34 F HN 0.238 nan 8.300 nan 0.000 0.475 35 A N 0.353 122.801 122.820 -0.621 0.000 1.892 35 A HA -0.203 4.118 4.320 0.000 0.000 0.218 35 A C 2.152 179.216 177.584 -0.866 0.000 1.188 35 A CA 1.932 53.345 52.037 -1.040 0.000 0.631 35 A CB -1.548 16.736 19.000 -1.193 0.000 0.822 35 A HN 0.436 nan 8.150 nan 0.000 0.447 36 F N 0.267 119.844 119.950 -0.622 0.000 2.146 36 F HA -0.075 4.452 4.527 0.000 0.000 0.298 36 F C 2.477 178.124 175.800 -0.254 0.000 1.096 36 F CA 1.262 59.066 58.000 -0.328 0.000 1.275 36 F CB -0.794 38.226 39.000 0.033 0.000 1.008 36 F HN 0.367 nan 8.300 nan 0.000 0.480 37 E N -1.520 118.722 120.200 0.069 0.000 2.150 37 E HA -0.257 4.093 4.350 0.000 0.000 0.193 37 E C 2.029 178.745 176.600 0.193 0.000 0.985 37 E CA 1.074 57.573 56.400 0.165 0.000 0.814 37 E CB -0.443 29.427 29.700 0.284 0.000 0.752 37 E HN 0.459 nan 8.360 nan 0.000 0.466 38 Y N 0.499 120.666 120.300 -0.222 0.000 2.200 38 Y HA -0.240 4.310 4.550 0.001 0.000 0.290 38 Y C 1.843 177.671 175.900 -0.121 0.000 1.137 38 Y CA 1.373 59.282 58.100 -0.318 0.000 1.163 38 Y CB -0.156 37.814 38.460 -0.816 0.000 0.988 38 Y HN -0.070 nan 8.280 nan 0.000 0.518 39 F N -0.073 119.771 119.950 -0.175 0.000 2.095 39 F HA -0.180 4.347 4.527 0.000 0.000 0.298 39 F C 2.632 178.275 175.800 -0.261 0.000 1.104 39 F CA 1.080 58.890 58.000 -0.315 0.000 1.232 39 F CB -1.567 36.864 39.000 -0.947 0.000 0.987 39 F HN 0.142 nan 8.300 nan 0.000 0.475 40 A N 0.035 122.798 122.820 -0.095 0.000 1.898 40 A HA -0.151 4.169 4.320 0.000 0.000 0.216 40 A C 2.054 179.749 177.584 0.186 0.000 1.181 40 A CA 1.823 53.994 52.037 0.225 0.000 0.620 40 A CB -0.629 18.561 19.000 0.318 0.000 0.819 40 A HN 0.415 nan 8.150 nan 0.000 0.442 41 N N -1.463 117.296 118.700 0.100 0.000 2.388 41 N HA 0.002 4.742 4.740 0.000 0.000 0.176 41 N C 1.583 177.069 175.510 -0.040 0.000 1.062 41 N CA 1.136 54.221 53.050 0.058 0.000 0.895 41 N CB 0.537 39.036 38.487 0.019 0.000 1.018 41 N HN 0.516 nan 8.380 nan 0.000 0.456 42 S N 0.224 115.810 115.700 -0.190 0.000 3.148 42 S HA 0.055 4.525 4.470 0.000 0.000 0.246 42 S C 1.672 176.130 174.600 -0.236 0.000 1.041 42 S CA -0.059 57.909 58.200 -0.386 0.000 0.813 42 S CB 0.018 62.731 63.200 -0.812 0.000 0.813 42 S HN 0.072 nan 8.310 nan 0.000 0.546 43 Q N -0.813 118.693 119.800 -0.490 0.000 2.083 43 Q HA 0.096 4.436 4.340 0.000 0.000 0.198 43 Q C -0.074 175.518 176.000 -0.680 0.000 0.969 43 Q CA 1.416 56.890 55.803 -0.548 0.000 0.838 43 Q CB 0.033 28.433 28.738 -0.563 0.000 0.900 43 Q HN 0.633 nan 8.270 nan 0.000 0.436 44 F N -0.249 119.727 119.950 0.042 0.000 2.850 44 F HA 0.182 4.710 4.527 0.000 0.000 0.329 44 F C 1.162 176.931 175.800 -0.051 0.000 1.182 44 F CA -0.555 57.436 58.000 -0.015 0.000 1.270 44 F CB 0.147 39.188 39.000 0.069 0.000 0.979 44 F HN 0.169 nan 8.300 nan 0.000 0.506 45 H N -0.750 118.349 119.070 0.049 0.000 2.352 45 H HA -0.197 4.359 4.556 0.000 0.000 0.299 45 H C 1.635 176.975 175.328 0.019 0.000 1.097 45 H CA 1.647 57.715 56.048 0.033 0.000 1.311 45 H CB -0.575 29.176 29.762 -0.020 0.000 1.377 45 H HN 0.282 nan 8.280 nan 0.000 0.504 46 D N 1.206 121.137 120.400 -0.782 0.000 3.181 46 D HA -0.201 4.439 4.640 0.000 0.000 0.190 46 D C 0.999 177.186 176.300 -0.188 0.000 1.155 46 D CA 2.403 56.132 54.000 -0.452 0.000 0.901 46 D CB -0.182 40.375 40.800 -0.405 0.000 0.891 46 D HN 0.480 nan 8.370 nan 0.000 0.498 47 S N -1.439 114.164 115.700 -0.162 0.000 2.650 47 S HA 0.047 4.517 4.470 0.000 0.000 0.240 47 S C 1.472 175.924 174.600 -0.246 0.000 1.007 47 S CA 0.339 58.400 58.200 -0.231 0.000 0.984 47 S CB 0.763 63.611 63.200 -0.587 0.000 0.910 47 S HN 0.368 nan 8.310 nan 0.000 0.509 48 S N 1.812 117.430 115.700 -0.137 0.000 2.469 48 S HA -0.130 4.340 4.470 0.000 0.000 0.238 48 S C 1.053 175.560 174.600 -0.155 0.000 0.998 48 S CA 0.925 59.082 58.200 -0.070 0.000 0.957 48 S CB -0.281 62.928 63.200 0.014 0.000 0.764 48 S HN 0.353 nan 8.310 nan 0.000 0.514 49 D N 1.206 121.403 120.400 -0.337 0.000 2.312 49 D HA -0.004 4.636 4.640 0.000 0.000 0.211 49 D C 1.178 177.224 176.300 -0.422 0.000 0.964 49 D CA 1.059 54.810 54.000 -0.416 0.000 0.877 49 D CB -0.206 40.261 40.800 -0.556 0.000 0.924 49 D HN 0.741 nan 8.370 nan 0.000 0.515 50 H N -1.338 117.682 119.070 -0.083 0.000 2.855 50 H HA 0.297 4.854 4.556 0.000 0.000 0.259 50 H C 0.223 175.524 175.328 -0.046 0.000 0.972 50 H CA -0.194 55.822 56.048 -0.053 0.000 1.213 50 H CB 1.585 31.337 29.762 -0.018 0.000 1.451 50 H HN -0.146 nan 8.280 nan 0.000 0.484 51 V N 0.743 120.627 119.914 -0.049 0.000 2.709 51 V HA 0.561 4.681 4.120 0.000 0.000 0.308 51 V C -1.082 174.907 176.094 -0.175 0.000 1.062 51 V CA -0.623 61.604 62.300 -0.122 0.000 0.901 51 V CB 2.074 33.782 31.823 -0.191 0.000 1.003 51 V HN 0.203 nan 8.190 nan 0.000 0.425 52 S N 6.092 121.665 115.700 -0.211 0.000 2.532 52 S HA 0.732 5.202 4.470 0.000 0.000 0.299 52 S C -1.300 173.187 174.600 -0.189 0.000 1.105 52 S CA -0.449 57.687 58.200 -0.106 0.000 1.018 52 S CB 1.220 64.451 63.200 0.052 0.000 1.021 52 S HN 0.538 nan 8.310 nan 0.000 0.483 53 F N 4.804 124.877 119.950 0.205 0.000 2.308 53 F HA 0.473 5.000 4.527 0.000 0.000 0.370 53 F C 0.274 176.281 175.800 0.345 0.000 1.100 53 F CA -1.045 57.063 58.000 0.181 0.000 1.108 53 F CB 0.771 39.767 39.000 -0.006 0.000 1.293 53 F HN 0.374 nan 8.300 nan 0.000 0.478 54 I N 2.478 123.361 120.570 0.522 0.000 2.496 54 I HA 0.044 4.214 4.170 0.000 0.000 0.285 54 I C 0.878 177.288 176.117 0.489 0.000 1.080 54 I CA -0.238 61.318 61.300 0.427 0.000 1.404 54 I CB 0.748 38.948 38.000 0.333 0.000 1.403 54 I HN 0.569 nan 8.210 nan 0.000 0.539 55 S N 7.392 123.303 115.700 0.351 0.000 2.568 55 S HA 0.147 4.618 4.470 0.000 0.000 0.282 55 S C -1.712 173.015 174.600 0.211 0.000 1.338 55 S CA -0.757 57.608 58.200 0.276 0.000 1.045 55 S CB 0.663 63.988 63.200 0.209 0.000 0.873 55 S HN 0.436 nan 8.310 nan 0.000 0.516 56 P HA -0.113 nan 4.420 nan 0.000 0.216 56 P C 1.145 178.545 177.300 0.166 0.000 1.153 56 P CA 1.382 64.581 63.100 0.166 0.000 0.858 56 P CB 0.012 31.786 31.700 0.124 0.000 0.789 57 E N -0.787 119.488 120.200 0.125 0.000 2.051 57 E HA -0.125 4.226 4.350 0.000 0.000 0.192 57 E C 2.050 178.673 176.600 0.039 0.000 0.991 57 E CA 1.024 57.472 56.400 0.079 0.000 0.799 57 E CB -1.429 28.312 29.700 0.070 0.000 0.748 57 E HN 0.029 nan 8.360 nan 0.000 0.449 58 V N 0.682 120.622 119.914 0.044 0.000 2.427 58 V HA -0.233 3.887 4.120 0.000 0.000 0.248 58 V C 2.121 178.248 176.094 0.055 0.000 1.051 58 V CA 2.082 64.371 62.300 -0.018 0.000 1.048 58 V CB -0.735 31.123 31.823 0.059 0.000 0.666 58 V HN 0.332 nan 8.190 nan 0.000 0.456 59 T N -0.423 114.201 114.554 0.116 0.000 2.708 59 T HA -0.276 4.074 4.350 0.000 0.000 0.266 59 T C 1.952 176.695 174.700 0.071 0.000 1.037 59 T CA 1.978 64.153 62.100 0.126 0.000 1.146 59 T CB -0.232 68.758 68.868 0.203 0.000 0.865 59 T HN 0.472 nan 8.240 nan 0.000 0.435 60 Q N 0.354 120.197 119.800 0.071 0.000 2.124 60 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 60 Q C 1.853 177.854 176.000 0.001 0.000 0.977 60 Q CA 1.402 57.218 55.803 0.021 0.000 0.850 60 Q CB -0.694 28.057 28.738 0.022 0.000 0.901 60 Q HN 0.516 nan 8.270 nan 0.000 0.429 61 F N 0.280 120.147 119.950 -0.139 0.000 2.075 61 F HA -0.143 4.384 4.527 0.000 0.000 0.297 61 F C 1.714 177.427 175.800 -0.145 0.000 1.113 61 F CA 1.593 59.473 58.000 -0.200 0.000 1.218 61 F CB -0.427 38.315 39.000 -0.430 0.000 0.984 61 F HN 0.143 nan 8.300 nan 0.000 0.472 62 I N 0.524 120.960 120.570 -0.224 0.000 2.151 62 I HA -0.395 3.775 4.170 0.000 0.000 0.243 62 I C 2.577 178.553 176.117 -0.235 0.000 1.080 62 I CA 1.995 63.151 61.300 -0.239 0.000 1.339 62 I CB -0.749 37.210 38.000 -0.068 0.000 1.039 62 I HN 0.135 nan 8.210 nan 0.000 0.409 63 K N 0.598 120.911 120.400 -0.145 0.000 2.127 63 K HA -0.239 4.081 4.320 0.000 0.000 0.208 63 K C 1.838 178.345 176.600 -0.156 0.000 1.047 63 K CA 2.041 58.263 56.287 -0.109 0.000 0.927 63 K CB -0.173 32.286 32.500 -0.068 0.000 0.716 63 K HN 0.414 nan 8.250 nan 0.000 0.450 64 C N 0.307 119.462 119.300 -0.243 0.000 2.697 64 C HA 0.195 4.655 4.460 0.000 0.000 0.267 64 C C 0.930 175.729 174.990 -0.319 0.000 1.278 64 C CA -0.346 58.528 59.018 -0.241 0.000 1.708 64 C CB -0.262 27.366 27.740 -0.187 0.000 1.860 64 C HN 0.459 nan 8.230 nan 0.000 0.589 65 T N -1.217 113.085 114.554 -0.420 0.000 2.909 65 T HA 0.335 4.685 4.350 0.000 0.000 0.299 65 T C 0.273 174.845 174.700 -0.213 0.000 1.073 65 T CA -0.165 61.733 62.100 -0.337 0.000 0.999 65 T CB 1.474 70.037 68.868 -0.508 0.000 1.098 65 T HN -0.027 nan 8.240 nan 0.000 0.477 66 S N 2.954 118.579 115.700 -0.125 0.000 2.593 66 S HA 0.231 4.701 4.470 0.000 0.000 0.236 66 S C 0.431 175.009 174.600 -0.038 0.000 0.991 66 S CA -0.527 57.627 58.200 -0.077 0.000 0.963 66 S CB -0.134 63.029 63.200 -0.063 0.000 0.865 66 S HN 0.688 nan 8.310 nan 0.000 0.488 67 N N 3.146 121.828 118.700 -0.030 0.000 2.402 67 N HA 0.170 4.910 4.740 0.000 0.000 0.252 67 N C -2.144 173.396 175.510 0.050 0.000 1.118 67 N CA -1.794 51.268 53.050 0.019 0.000 0.945 67 N CB 1.290 39.803 38.487 0.044 0.000 1.147 67 N HN -0.027 nan 8.380 nan 0.000 0.495 68 P HA -0.101 nan 4.420 nan 0.000 0.216 68 P C 0.772 178.152 177.300 0.133 0.000 1.150 68 P CA 1.284 64.441 63.100 0.095 0.000 0.837 68 P CB 0.229 31.979 31.700 0.084 0.000 0.786 69 A N -0.202 122.687 122.820 0.116 0.000 1.969 69 A HA -0.192 4.128 4.320 0.000 0.000 0.218 69 A C 2.126 179.802 177.584 0.153 0.000 1.169 69 A CA 1.374 53.485 52.037 0.124 0.000 0.635 69 A CB -0.987 18.067 19.000 0.091 0.000 0.810 69 A HN 0.176 nan 8.150 nan 0.000 0.445 70 E N -0.291 120.020 120.200 0.185 0.000 2.072 70 E HA -0.139 4.211 4.350 0.000 0.000 0.191 70 E C 1.839 178.697 176.600 0.430 0.000 0.985 70 E CA 1.188 57.781 56.400 0.321 0.000 0.801 70 E CB -0.282 29.642 29.700 0.374 0.000 0.750 70 E HN 0.689 nan 8.360 nan 0.000 0.452 71 I N 1.322 122.047 120.570 0.257 0.000 2.226 71 I HA -0.274 3.896 4.170 0.000 0.000 0.245 71 I C 2.543 178.704 176.117 0.075 0.000 1.100 71 I CA 1.106 62.510 61.300 0.172 0.000 1.374 71 I CB -0.250 37.783 38.000 0.055 0.000 1.057 71 I HN 0.065 nan 8.210 nan 0.000 0.413 72 A N 0.114 123.005 122.820 0.118 0.000 1.898 72 A HA -0.215 4.106 4.320 0.000 0.000 0.216 72 A C 2.375 180.016 177.584 0.096 0.000 1.181 72 A CA 1.496 53.619 52.037 0.143 0.000 0.620 72 A CB -0.591 18.619 19.000 0.351 0.000 0.819 72 A HN 0.345 nan 8.150 nan 0.000 0.442 73 M N -1.983 117.673 119.600 0.093 0.000 2.149 73 M HA -0.122 4.358 4.480 0.000 0.000 0.261 73 M C 1.754 177.979 176.300 -0.123 0.000 1.064 73 M CA 1.630 56.913 55.300 -0.029 0.000 1.102 73 M CB -0.252 32.286 32.600 -0.103 0.000 1.369 73 M HN 0.534 nan 8.290 nan 0.000 0.408 74 F N -0.634 119.308 119.950 -0.013 0.000 2.270 74 F HA -0.062 4.465 4.527 0.000 0.000 0.295 74 F C 1.925 177.676 175.800 -0.080 0.000 1.087 74 F CA 0.811 58.793 58.000 -0.031 0.000 1.365 74 F CB -0.030 38.981 39.000 0.018 0.000 1.056 74 F HN -0.000 nan 8.300 nan 0.000 0.506 75 L N -0.433 120.753 121.223 -0.063 0.000 2.209 75 L HA -0.083 4.257 4.340 0.000 0.000 0.207 75 L C 2.195 178.998 176.870 -0.111 0.000 1.094 75 L CA 0.811 55.468 54.840 -0.304 0.000 0.790 75 L CB -0.617 40.811 42.059 -1.051 0.000 0.932 75 L HN 0.138 nan 8.230 nan 0.000 0.447 76 E N 0.670 120.884 120.200 0.025 0.000 2.130 76 E HA -0.228 4.122 4.350 0.000 0.000 0.196 76 E C -0.543 176.150 176.600 0.155 0.000 0.998 76 E CA 1.317 57.868 56.400 0.251 0.000 0.806 76 E CB -1.171 28.669 29.700 0.235 0.000 0.738 76 E HN 0.520 nan 8.360 nan 0.000 0.459 77 P HA -0.056 nan 4.420 nan 0.000 0.230 77 P C 1.145 178.500 177.300 0.091 0.000 1.158 77 P CA 0.836 63.981 63.100 0.076 0.000 0.769 77 P CB -0.001 31.729 31.700 0.050 0.000 0.807 78 L N -1.609 119.682 121.223 0.113 0.000 2.567 78 L HA 0.125 4.465 4.340 0.000 0.000 0.225 78 L C 0.371 177.315 176.870 0.123 0.000 1.119 78 L CA 0.112 55.023 54.840 0.119 0.000 0.871 78 L CB -0.772 41.364 42.059 0.129 0.000 1.036 78 L HN -0.011 nan 8.230 nan 0.000 0.459 79 D N 0.496 120.982 120.400 0.143 0.000 2.705 79 D HA -0.203 4.437 4.640 0.000 0.000 0.240 79 D C 0.911 177.295 176.300 0.140 0.000 1.137 79 D CA 0.404 54.483 54.000 0.131 0.000 0.677 79 D CB -0.952 39.897 40.800 0.082 0.000 1.049 79 D HN 0.224 nan 8.370 nan 0.000 0.427 80 L N -0.555 120.794 121.223 0.211 0.000 2.141 80 L HA -0.027 4.314 4.340 0.000 0.000 0.209 80 L C -0.412 176.556 176.870 0.162 0.000 1.094 80 L CA 0.921 55.884 54.840 0.206 0.000 0.763 80 L CB -1.252 40.984 42.059 0.294 0.000 0.908 80 L HN 0.218 nan 8.230 nan 0.000 0.437 81 P HA -0.163 nan 4.420 nan 0.000 0.217 81 P C 0.882 178.220 177.300 0.063 0.000 1.148 81 P CA 1.331 64.470 63.100 0.065 0.000 0.828 81 P CB -0.037 31.670 31.700 0.012 0.000 0.783 82 N N -1.373 117.365 118.700 0.064 0.000 2.270 82 N HA 0.027 4.767 4.740 0.000 0.000 0.198 82 N C 0.124 175.667 175.510 0.055 0.000 1.117 82 N CA 0.438 53.518 53.050 0.050 0.000 0.845 82 N CB 0.224 38.733 38.487 0.037 0.000 0.980 82 N HN 0.171 nan 8.380 nan 0.000 0.486 83 K N 0.800 121.239 120.400 0.065 0.000 2.118 83 K HA 0.288 4.609 4.320 0.000 0.000 0.267 83 K C 1.193 177.807 176.600 0.023 0.000 0.991 83 K CA -0.319 56.000 56.287 0.053 0.000 0.916 83 K CB 1.635 34.163 32.500 0.047 0.000 1.041 83 K HN 0.045 nan 8.250 nan 0.000 0.455 84 R N 0.025 120.527 120.500 0.003 0.000 2.100 84 R HA 0.081 4.422 4.340 0.000 0.000 0.220 84 R C 0.407 176.539 176.300 -0.280 0.000 1.091 84 R CA 0.508 56.530 56.100 -0.129 0.000 0.986 84 R CB 0.142 30.358 30.300 -0.141 0.000 0.888 84 R HN 0.191 nan 8.270 nan 0.000 0.444 85 V N 1.080 120.851 119.914 -0.239 0.000 2.709 85 V HA 0.397 4.518 4.120 0.000 0.000 0.308 85 V C -0.750 175.169 176.094 -0.292 0.000 1.062 85 V CA -0.959 61.092 62.300 -0.414 0.000 0.901 85 V CB 2.474 33.950 31.823 -0.577 0.000 1.003 85 V HN -0.178 nan 8.190 nan 0.000 0.425 86 V N 4.148 123.886 119.914 -0.293 0.000 2.577 86 V HA 0.571 4.691 4.120 0.000 0.000 0.303 86 V C -1.092 174.881 176.094 -0.201 0.000 1.042 86 V CA -0.493 61.732 62.300 -0.125 0.000 0.872 86 V CB 1.804 33.701 31.823 0.123 0.000 0.998 86 V HN 0.681 nan 8.190 nan 0.000 0.423 87 F N 5.045 125.011 119.950 0.026 0.000 2.436 87 F HA 0.792 5.319 4.527 0.001 0.000 0.340 87 F C -0.378 175.653 175.800 0.385 0.000 1.113 87 F CA -0.720 57.380 58.000 0.166 0.000 1.022 87 F CB 1.775 40.758 39.000 -0.028 0.000 1.128 87 F HN 0.205 nan 8.300 nan 0.000 0.466 88 L N 3.288 124.907 121.223 0.660 0.000 2.409 88 L HA 0.683 5.023 4.340 0.000 0.000 0.272 88 L C -0.262 176.974 176.870 0.610 0.000 0.980 88 L CA -0.889 54.319 54.840 0.613 0.000 0.826 88 L CB 1.753 44.068 42.059 0.426 0.000 1.268 88 L HN 0.665 nan 8.230 nan 0.000 0.407 89 A N 4.644 127.772 122.820 0.515 0.000 2.310 89 A HA 0.697 5.017 4.320 0.000 0.000 0.300 89 A C -0.173 177.704 177.584 0.489 0.000 1.269 89 A CA -0.279 51.996 52.037 0.396 0.000 0.909 89 A CB -0.178 18.788 19.000 -0.057 0.000 1.144 89 A HN 0.524 nan 8.150 nan 0.000 0.540 90 I N 3.415 124.267 120.570 0.470 0.000 2.385 90 I HA 0.324 4.494 4.170 0.000 0.000 0.294 90 I C 0.095 176.296 176.117 0.140 0.000 0.988 90 I CA -0.209 61.273 61.300 0.303 0.000 1.265 90 I CB 1.307 39.502 38.000 0.325 0.000 1.388 90 I HN 0.792 nan 8.210 nan 0.000 0.480 91 N N 4.354 122.953 118.700 -0.168 0.000 2.229 91 N HA 0.411 5.152 4.740 0.000 0.000 0.298 91 N C -1.966 173.292 175.510 -0.420 0.000 1.114 91 N CA -0.268 52.414 53.050 -0.614 0.000 0.776 91 N CB 3.103 40.788 38.487 -1.337 0.000 1.501 91 N HN 0.646 nan 8.380 nan 0.000 0.474 92 D N 0.420 120.597 120.400 -0.371 0.000 2.753 92 D HA 0.403 5.043 4.640 0.000 0.000 0.224 92 D C -0.493 175.674 176.300 -0.221 0.000 1.213 92 D CA -0.409 53.397 54.000 -0.322 0.000 0.833 92 D CB 1.298 41.895 40.800 -0.339 0.000 1.607 92 D HN 0.377 nan 8.370 nan 0.000 0.463 93 N N 0.665 119.244 118.700 -0.201 0.000 2.203 93 N HA 0.116 4.856 4.740 0.000 0.000 0.207 93 N C -0.588 174.857 175.510 -0.108 0.000 1.130 93 N CA -0.025 52.932 53.050 -0.155 0.000 0.861 93 N CB 0.635 39.029 38.487 -0.155 0.000 1.005 93 N HN 0.226 nan 8.380 nan 0.000 0.507 94 S N 1.819 117.469 115.700 -0.083 0.000 2.562 94 S HA 0.082 4.552 4.470 0.000 0.000 0.281 94 S C 0.794 175.370 174.600 -0.040 0.000 1.333 94 S CA -0.341 57.831 58.200 -0.046 0.000 1.052 94 S CB 0.383 63.579 63.200 -0.007 0.000 0.884 94 S HN 0.321 nan 8.310 nan 0.000 0.506 95 N N 1.122 119.800 118.700 -0.037 0.000 2.696 95 N HA -0.155 4.585 4.740 0.000 0.000 0.249 95 N C -0.637 174.848 175.510 -0.042 0.000 1.090 95 N CA 0.460 53.492 53.050 -0.031 0.000 0.716 95 N CB -0.601 37.876 38.487 -0.016 0.000 1.020 95 N HN 0.554 nan 8.380 nan 0.000 0.548 96 Q N -0.436 119.318 119.800 -0.077 0.000 2.465 96 Q HA 0.453 4.793 4.340 0.000 0.000 0.361 96 Q C 1.410 177.311 176.000 -0.165 0.000 0.957 96 Q CA 0.248 55.971 55.803 -0.133 0.000 1.065 96 Q CB 0.269 28.901 28.738 -0.177 0.000 1.274 96 Q HN 0.452 nan 8.270 nan 0.000 0.421 97 A N 1.329 124.090 122.820 -0.099 0.000 2.981 97 A HA -0.243 4.077 4.320 0.000 0.000 0.670 97 A C 1.037 178.543 177.584 -0.131 0.000 0.942 97 A CA 1.722 53.709 52.037 -0.084 0.000 2.302 97 A CB -1.307 17.670 19.000 -0.037 0.000 1.177 97 A HN 0.589 nan 8.150 nan 0.000 0.720 98 A N -1.899 120.849 122.820 -0.120 0.000 0.000 98 A HA 0.573 4.893 4.320 0.000 0.000 0.000 98 A C 0.911 178.322 177.584 -0.287 0.000 0.000 98 A CA 0.956 52.910 52.037 -0.138 0.000 0.000 98 A CB -0.401 18.562 19.000 -0.061 0.000 0.000 98 A HN 2.671 nan 8.150 nan 0.000 0.000 99 G N -3.098 nan 108.800 nan 0.000 0.000 99 G HA2 0.664 4.624 3.960 0.000 0.000 0.000 99 G HA3 0.664 4.624 3.960 0.000 0.000 0.000 99 G C -0.569 173.676 174.900 -1.092 0.000 0.000 99 G CA 0.291 nan 45.100 nan 0.000 0.000 99 G HN 1.974 nan 8.290 nan 0.000 0.000 100 G N -1.352 106.576 108.800 -1.454 0.000 2.559 100 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 100 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 100 G C -1.063 173.511 174.900 -0.544 0.000 1.424 100 G CA 0.511 44.971 45.100 -1.066 0.000 0.786 100 G HN 1.275 nan 8.290 nan 0.000 0.485 101 S N -1.343 114.305 115.700 -0.085 0.000 2.616 101 S HA 0.502 4.973 4.470 0.000 0.000 0.277 101 S C -0.432 174.193 174.600 0.042 0.000 1.234 101 S CA -0.464 57.662 58.200 -0.124 0.000 1.028 101 S CB 0.716 63.773 63.200 -0.238 0.000 0.988 101 S HN 0.759 nan 8.310 nan 0.000 0.522 102 H N 2.303 121.292 119.070 -0.136 0.000 2.552 102 H HA 0.443 4.999 4.556 0.000 0.000 0.311 102 H C -1.397 173.843 175.328 -0.146 0.000 1.071 102 H CA -0.405 55.667 56.048 0.039 0.000 1.307 102 H CB 0.324 30.151 29.762 0.108 0.000 1.416 102 H HN 0.557 nan 8.280 nan 0.000 0.464 103 W N 4.094 125.186 121.300 -0.346 0.000 2.551 103 W HA 0.486 5.146 4.660 0.000 0.000 0.330 103 W C -0.335 175.993 176.519 -0.318 0.000 1.063 103 W CA -0.549 56.661 57.345 -0.226 0.000 1.222 103 W CB 1.652 31.071 29.460 -0.068 0.000 1.349 103 W HN 0.742 nan 8.180 nan 0.000 0.536 104 S N 1.735 117.580 115.700 0.242 0.000 2.661 104 S HA 0.812 5.283 4.470 0.000 0.000 0.285 104 S C -1.771 173.087 174.600 0.430 0.000 1.138 104 S CA -0.983 57.384 58.200 0.280 0.000 0.855 104 S CB 1.738 65.125 63.200 0.312 0.000 1.136 104 S HN 0.471 nan 8.310 nan 0.000 0.484 105 L N 1.471 122.959 121.223 0.442 0.000 2.333 105 L HA 0.773 5.114 4.340 0.000 0.000 0.280 105 L C -1.446 175.829 176.870 0.675 0.000 1.004 105 L CA -0.804 54.371 54.840 0.558 0.000 0.820 105 L CB 1.432 43.800 42.059 0.514 0.000 1.247 105 L HN 0.821 nan 8.230 nan 0.000 0.416 106 L N 6.339 127.949 121.223 0.645 0.000 2.296 106 L HA 0.711 5.051 4.340 0.000 0.000 0.286 106 L C -1.154 176.039 176.870 0.539 0.000 1.023 106 L CA -0.215 54.983 54.840 0.598 0.000 0.812 106 L CB 1.734 44.093 42.059 0.501 0.000 1.223 106 L HN 0.427 nan 8.230 nan 0.000 0.421 107 V N 5.667 125.875 119.914 0.491 0.000 2.448 107 V HA 0.345 4.465 4.120 0.000 0.000 0.295 107 V C -1.049 175.194 176.094 0.247 0.000 1.025 107 V CA -0.679 61.782 62.300 0.268 0.000 0.859 107 V CB 1.250 33.251 31.823 0.296 0.000 0.988 107 V HN 0.665 nan 8.190 nan 0.000 0.431 108 Y N 5.611 125.848 120.300 -0.105 0.000 2.341 108 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 108 Y C -0.675 175.035 175.900 -0.318 0.000 1.014 108 Y CA -1.186 56.693 58.100 -0.369 0.000 1.111 108 Y CB 1.421 39.629 38.460 -0.421 0.000 1.194 108 Y HN 0.510 nan 8.280 nan 0.000 0.462 109 L N 7.622 128.252 121.223 -0.988 0.000 2.295 109 L HA 0.257 4.598 4.340 0.000 0.000 0.281 109 L C 1.208 177.449 176.870 -1.049 0.000 1.018 109 L CA -0.356 54.020 54.840 -0.773 0.000 0.841 109 L CB 1.777 43.654 42.059 -0.303 0.000 1.218 109 L HN 0.813 nan 8.230 nan 0.000 0.424 110 Q N 2.894 122.172 119.800 -0.871 0.000 2.077 110 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 110 Q C 1.264 177.068 176.000 -0.328 0.000 0.989 110 Q CA 2.475 57.956 55.803 -0.535 0.000 0.853 110 Q CB 0.137 28.762 28.738 -0.189 0.000 0.907 110 Q HN 0.855 nan 8.270 nan 0.000 0.418 111 D N -0.491 119.742 120.400 -0.279 0.000 2.351 111 D HA -0.182 4.459 4.640 0.000 0.000 0.216 111 D C 1.365 177.584 176.300 -0.135 0.000 0.968 111 D CA 1.070 54.969 54.000 -0.168 0.000 0.899 111 D CB -0.003 40.704 40.800 -0.155 0.000 0.907 111 D HN 0.288 nan 8.370 nan 0.000 0.514 112 K N -0.386 119.904 120.400 -0.182 0.000 2.450 112 K HA -0.001 4.320 4.320 0.000 0.000 0.206 112 K C 0.125 176.651 176.600 -0.123 0.000 1.148 112 K CA -0.078 56.137 56.287 -0.119 0.000 1.014 112 K CB 0.342 32.792 32.500 -0.082 0.000 0.966 112 K HN -0.125 nan 8.250 nan 0.000 0.566 113 N N 1.003 119.588 118.700 -0.191 0.000 2.707 113 N HA -0.172 4.568 4.740 0.000 0.000 0.253 113 N C -1.832 173.642 175.510 -0.059 0.000 0.998 113 N CA 0.855 53.873 53.050 -0.053 0.000 0.751 113 N CB -1.028 37.517 38.487 0.097 0.000 0.920 113 N HN 0.100 nan 8.380 nan 0.000 0.539 114 S N 0.268 115.781 115.700 -0.311 0.000 2.566 114 S HA 0.725 5.196 4.470 0.000 0.000 0.298 114 S C -0.737 173.539 174.600 -0.540 0.000 1.083 114 S CA -0.575 57.433 58.200 -0.320 0.000 0.978 114 S CB 1.055 64.036 63.200 -0.365 0.000 1.073 114 S HN 0.236 nan 8.310 nan 0.000 0.491 115 F N 1.566 121.298 119.950 -0.364 0.000 2.508 115 F HA 0.667 5.195 4.527 0.000 0.000 0.325 115 F C -0.712 174.611 175.800 -0.796 0.000 1.090 115 F CA -0.676 57.160 58.000 -0.272 0.000 0.945 115 F CB 1.226 40.235 39.000 0.014 0.000 1.156 115 F HN 0.417 nan 8.300 nan 0.000 0.463 116 F N 1.519 121.474 119.950 0.010 0.000 2.547 116 F HA 0.320 4.848 4.527 0.000 0.000 0.316 116 F C -0.343 175.402 175.800 -0.092 0.000 1.121 116 F CA -0.807 57.100 58.000 -0.154 0.000 0.911 116 F CB 1.600 40.566 39.000 -0.058 0.000 1.179 116 F HN 0.424 nan 8.300 nan 0.000 0.443 117 H N 3.377 122.272 119.070 -0.291 0.000 2.539 117 H HA 0.343 4.899 4.556 0.001 0.000 0.332 117 H C -1.600 173.607 175.328 -0.202 0.000 1.031 117 H CA -0.757 55.216 56.048 -0.125 0.000 1.206 117 H CB 1.051 30.720 29.762 -0.155 0.000 1.446 117 H HN 0.642 nan 8.280 nan 0.000 0.496 118 Y N 4.265 124.537 120.300 -0.046 0.000 2.595 118 Y HA 0.137 4.688 4.550 0.000 0.000 0.336 118 Y C 0.218 175.985 175.900 -0.222 0.000 0.996 118 Y CA -0.454 57.605 58.100 -0.068 0.000 1.260 118 Y CB 0.518 39.034 38.460 0.092 0.000 1.108 118 Y HN 0.652 nan 8.280 nan 0.000 0.509 119 D N 0.408 120.670 120.400 -0.230 0.000 2.553 119 D HA 0.417 5.057 4.640 0.000 0.000 0.249 119 D C -0.235 176.064 176.300 -0.001 0.000 1.062 119 D CA -0.474 53.447 54.000 -0.131 0.000 1.085 119 D CB 1.668 42.348 40.800 -0.200 0.000 1.350 119 D HN 0.367 nan 8.370 nan 0.000 0.575 120 S N -0.897 114.860 115.700 0.095 0.000 2.634 120 S HA 0.096 4.566 4.470 0.000 0.000 0.261 120 S C 1.319 175.950 174.600 0.053 0.000 1.271 120 S CA -0.028 58.202 58.200 0.050 0.000 0.985 120 S CB 0.699 63.962 63.200 0.106 0.000 0.968 120 S HN 0.640 nan 8.310 nan 0.000 0.568 121 H N 1.268 120.325 119.070 -0.021 0.000 2.357 121 H HA -0.141 4.415 4.556 0.001 0.000 0.296 121 H C 2.109 177.441 175.328 0.007 0.000 1.108 121 H CA 2.596 58.637 56.048 -0.011 0.000 1.273 121 H CB -0.542 29.209 29.762 -0.019 0.000 1.367 121 H HN 0.710 nan 8.280 nan 0.000 0.498 122 S N 0.016 115.724 115.700 0.014 0.000 2.474 122 S HA -0.121 4.349 4.470 0.000 0.000 0.235 122 S C 1.078 175.648 174.600 -0.051 0.000 0.997 122 S CA 0.713 58.895 58.200 -0.031 0.000 0.949 122 S CB -0.204 63.001 63.200 0.008 0.000 0.766 122 S HN 0.612 nan 8.310 nan 0.000 0.517 123 R N 0.310 120.803 120.500 -0.012 0.000 3.516 123 R HA -0.154 4.186 4.340 0.000 0.000 0.271 123 R C 1.121 177.476 176.300 0.093 0.000 1.098 123 R CA 0.646 56.786 56.100 0.067 0.000 0.732 123 R CB -2.591 27.727 30.300 0.031 0.000 1.152 123 R HN 0.468 nan 8.270 nan 0.000 0.455 124 S N 0.335 116.066 115.700 0.050 0.000 2.402 124 S HA -0.108 4.362 4.470 0.000 0.000 0.233 124 S C 1.261 175.966 174.600 0.176 0.000 1.030 124 S CA 1.528 59.747 58.200 0.030 0.000 1.003 124 S CB -0.002 63.097 63.200 -0.168 0.000 0.813 124 S HN 0.432 nan 8.310 nan 0.000 0.477 125 N N 0.528 119.443 118.700 0.360 0.000 2.322 125 N HA 0.123 4.864 4.740 0.000 0.000 0.194 125 N C 1.549 177.220 175.510 0.268 0.000 1.126 125 N CA 0.651 53.988 53.050 0.479 0.000 0.845 125 N CB 0.036 38.881 38.487 0.598 0.000 0.976 125 N HN 0.532 nan 8.380 nan 0.000 0.475 126 S N -0.817 114.996 115.700 0.188 0.000 2.382 126 S HA -0.085 4.386 4.470 0.000 0.000 0.228 126 S C 1.945 176.419 174.600 -0.210 0.000 1.027 126 S CA 0.891 59.126 58.200 0.059 0.000 0.991 126 S CB -0.482 62.799 63.200 0.135 0.000 0.823 126 S HN -0.012 nan 8.310 nan 0.000 0.469 127 V N 2.857 122.586 119.914 -0.308 0.000 2.287 127 V HA -0.202 3.918 4.120 0.000 0.000 0.248 127 V C 2.764 178.592 176.094 -0.443 0.000 1.053 127 V CA 2.196 64.234 62.300 -0.438 0.000 1.027 127 V CB -1.032 30.478 31.823 -0.522 0.000 0.646 127 V HN 0.665 nan 8.190 nan 0.000 0.447 128 H N 0.276 119.287 119.070 -0.100 0.000 2.363 128 H HA 0.035 4.591 4.556 0.000 0.000 0.301 128 H C 2.442 177.696 175.328 -0.124 0.000 1.074 128 H CA 1.538 57.531 56.048 -0.092 0.000 1.354 128 H CB -0.693 29.048 29.762 -0.036 0.000 1.397 128 H HN 0.464 nan 8.280 nan 0.000 0.516 129 A N 1.617 124.400 122.820 -0.062 0.000 1.883 129 A HA -0.242 4.078 4.320 0.000 0.000 0.217 129 A C 2.448 179.910 177.584 -0.203 0.000 1.186 129 A CA 2.149 54.110 52.037 -0.127 0.000 0.624 129 A CB -0.443 18.215 19.000 -0.569 0.000 0.822 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 K N -0.280 119.803 120.400 -0.528 0.000 2.026 130 K HA -0.206 4.114 4.320 0.000 0.000 0.208 130 K C 2.453 178.767 176.600 -0.475 0.000 1.048 130 K CA 1.741 57.530 56.287 -0.830 0.000 0.929 130 K CB -0.261 31.718 32.500 -0.867 0.000 0.713 130 K HN 0.686 nan 8.250 nan 0.000 0.439 131 Q N 0.399 120.007 119.800 -0.320 0.000 2.061 131 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 131 Q C 1.835 177.723 176.000 -0.187 0.000 0.984 131 Q CA 2.052 57.724 55.803 -0.217 0.000 0.846 131 Q CB -0.256 28.392 28.738 -0.149 0.000 0.902 131 Q HN 0.200 nan 8.270 nan 0.000 0.421 132 V N 1.849 121.671 119.914 -0.153 0.000 2.358 132 V HA -0.233 3.888 4.120 0.000 0.000 0.246 132 V C 2.715 178.701 176.094 -0.180 0.000 1.047 132 V CA 1.687 63.924 62.300 -0.105 0.000 1.035 132 V CB -1.276 30.537 31.823 -0.016 0.000 0.658 132 V HN 0.548 nan 8.190 nan 0.000 0.452 133 A N -0.011 122.602 122.820 -0.345 0.000 1.884 133 A HA -0.323 3.997 4.320 0.000 0.000 0.219 133 A C 2.160 179.369 177.584 -0.626 0.000 1.197 133 A CA 2.354 53.862 52.037 -0.882 0.000 0.637 133 A CB -0.603 17.665 19.000 -1.221 0.000 0.827 133 A HN 0.647 nan 8.150 nan 0.000 0.450 134 E N -0.443 119.521 120.200 -0.394 0.000 2.077 134 E HA -0.202 4.148 4.350 0.000 0.000 0.193 134 E C 2.119 178.654 176.600 -0.109 0.000 0.989 134 E CA 1.469 57.740 56.400 -0.214 0.000 0.800 134 E CB -0.161 29.429 29.700 -0.183 0.000 0.746 134 E HN 0.636 nan 8.360 nan 0.000 0.452 135 K N 0.465 120.804 120.400 -0.102 0.000 2.057 135 K HA -0.142 4.178 4.320 0.000 0.000 0.206 135 K C 2.143 178.772 176.600 0.047 0.000 1.050 135 K CA 0.723 56.995 56.287 -0.026 0.000 0.935 135 K CB -0.144 32.329 32.500 -0.045 0.000 0.715 135 K HN 0.008 nan 8.250 nan 0.000 0.439 136 L N 1.965 123.207 121.223 0.032 0.000 2.046 136 L HA -0.182 4.159 4.340 0.000 0.000 0.208 136 L C 2.199 179.147 176.870 0.131 0.000 1.077 136 L CA 1.828 56.739 54.840 0.118 0.000 0.747 136 L CB -0.427 41.714 42.059 0.136 0.000 0.896 136 L HN 0.211 nan 8.230 nan 0.000 0.432 137 E N -0.814 119.454 120.200 0.113 0.000 2.110 137 E HA -0.224 4.126 4.350 0.000 0.000 0.193 137 E C 2.019 178.660 176.600 0.069 0.000 0.988 137 E CA 1.085 57.551 56.400 0.111 0.000 0.804 137 E CB -0.063 29.755 29.700 0.196 0.000 0.745 137 E HN 0.621 nan 8.360 nan 0.000 0.458 138 A N 0.696 123.557 122.820 0.069 0.000 1.897 138 A HA -0.142 4.178 4.320 0.000 0.000 0.215 138 A C 1.981 179.608 177.584 0.072 0.000 1.181 138 A CA 1.051 53.121 52.037 0.056 0.000 0.620 138 A CB -0.895 18.134 19.000 0.049 0.000 0.821 138 A HN 0.505 nan 8.150 nan 0.000 0.443 139 F N 0.769 120.723 119.950 0.007 0.000 2.091 139 F HA -0.175 4.352 4.527 0.000 0.000 0.299 139 F C 1.640 177.451 175.800 0.019 0.000 1.103 139 F CA 1.837 59.849 58.000 0.021 0.000 1.228 139 F CB -0.162 38.858 39.000 0.032 0.000 0.984 139 F HN 0.124 nan 8.300 nan 0.000 0.477 140 L N 0.520 121.645 121.223 -0.164 0.000 2.622 140 L HA 0.095 4.435 4.340 0.000 0.000 0.233 140 L C 1.585 178.351 176.870 -0.175 0.000 1.156 140 L CA 0.626 55.328 54.840 -0.230 0.000 0.866 140 L CB -1.279 40.749 42.059 -0.051 0.000 0.980 140 L HN 0.481 nan 8.230 nan 0.000 0.448 141 G N 1.044 109.762 108.800 -0.136 0.000 2.273 141 G HA2 -0.325 3.636 3.960 0.000 0.000 0.280 141 G HA3 -0.325 3.636 3.960 0.000 0.000 0.280 141 G C 0.678 175.563 174.900 -0.026 0.000 1.047 141 G CA 0.177 45.231 45.100 -0.076 0.000 0.869 141 G HN 0.503 nan 8.290 nan 0.000 0.502 142 R N -0.574 119.928 120.500 0.004 0.000 2.613 142 R HA 0.147 4.488 4.340 0.000 0.000 0.361 142 R C 0.921 177.253 176.300 0.055 0.000 1.072 142 R CA -0.419 55.706 56.100 0.041 0.000 1.089 142 R CB 0.563 30.912 30.300 0.081 0.000 1.343 142 R HN 0.340 nan 8.270 nan 0.000 0.571 143 K N 1.450 121.872 120.400 0.036 0.000 2.382 143 K HA 0.090 4.410 4.320 0.000 0.000 0.286 143 K C 0.121 176.738 176.600 0.029 0.000 1.062 143 K CA 0.034 56.343 56.287 0.035 0.000 1.000 143 K CB 0.601 33.112 32.500 0.019 0.000 0.954 143 K HN 0.173 nan 8.250 nan 0.000 0.470 144 G N 1.996 110.818 108.800 0.037 0.000 2.857 144 G HA2 0.171 4.131 3.960 0.000 0.000 0.217 144 G HA3 0.171 4.131 3.960 0.000 0.000 0.217 144 G C 0.720 175.631 174.900 0.019 0.000 1.357 144 G CA 0.407 45.523 45.100 0.027 0.000 1.033 144 G HN 0.639 nan 8.290 nan 0.000 0.571 145 D N -1.399 119.011 120.400 0.016 0.000 2.097 145 D HA 0.128 4.768 4.640 0.000 0.000 0.195 145 D C 1.202 177.506 176.300 0.008 0.000 0.989 145 D CA 1.890 55.895 54.000 0.009 0.000 0.827 145 D CB -0.079 40.725 40.800 0.007 0.000 0.966 145 D HN 0.440 nan 8.370 nan 0.000 0.456 146 K N -1.287 119.123 120.400 0.017 0.000 2.464 146 K HA 0.589 4.909 4.320 0.000 0.000 0.253 146 K C -1.379 175.244 176.600 0.038 0.000 0.933 146 K CA -0.771 55.525 56.287 0.016 0.000 0.801 146 K CB 1.416 33.924 32.500 0.014 0.000 1.271 146 K HN 0.491 nan 8.250 nan 0.000 0.430 147 L N 2.941 124.184 121.223 0.032 0.000 2.416 147 L HA 0.579 4.919 4.340 0.000 0.000 0.272 147 L C 0.096 177.039 176.870 0.122 0.000 1.161 147 L CA 0.572 55.459 54.840 0.078 0.000 0.845 147 L CB 0.811 42.870 42.059 0.001 0.000 1.119 147 L HN 0.835 nan 8.230 nan 0.000 0.464 148 A N 6.349 129.282 122.820 0.188 0.000 2.366 148 A HA 0.533 4.853 4.320 0.000 0.000 0.322 148 A C -1.000 176.706 177.584 0.202 0.000 1.397 148 A CA -0.281 51.833 52.037 0.130 0.000 0.984 148 A CB -0.502 18.529 19.000 0.053 0.000 1.149 148 A HN 0.657 nan 8.150 nan 0.000 0.540 149 F N 3.021 122.951 119.950 -0.034 0.000 2.607 149 F HA 0.556 5.083 4.527 0.000 0.000 0.322 149 F C -1.382 174.370 175.800 -0.080 0.000 1.176 149 F CA -0.499 57.476 58.000 -0.041 0.000 0.977 149 F CB 1.714 40.681 39.000 -0.054 0.000 1.242 149 F HN 0.309 nan 8.300 nan 0.000 0.465 150 V N 5.315 124.976 119.914 -0.421 0.000 2.638 150 V HA 0.379 4.499 4.120 0.000 0.000 0.306 150 V C -0.741 175.188 176.094 -0.275 0.000 1.052 150 V CA -0.807 61.359 62.300 -0.223 0.000 0.885 150 V CB 1.942 33.655 31.823 -0.184 0.000 0.999 150 V HN 0.579 nan 8.190 nan 0.000 0.424 151 E N 3.692 123.842 120.200 -0.082 0.000 2.223 151 E HA 0.281 4.631 4.350 0.000 0.000 0.282 151 E C -0.229 176.307 176.600 -0.107 0.000 1.046 151 E CA -0.308 56.054 56.400 -0.063 0.000 0.857 151 E CB 1.234 30.957 29.700 0.038 0.000 1.055 151 E HN 0.530 nan 8.360 nan 0.000 0.409 152 E N 1.891 121.943 120.200 -0.247 0.000 2.345 152 E HA 0.153 4.503 4.350 0.000 0.000 0.259 152 E C -0.093 176.409 176.600 -0.164 0.000 1.117 152 E CA -0.419 55.795 56.400 -0.310 0.000 0.913 152 E CB 1.013 30.161 29.700 -0.920 0.000 1.057 152 E HN 0.199 nan 8.360 nan 0.000 0.432 153 K N 0.377 120.734 120.400 -0.071 0.000 2.436 153 K HA 0.261 4.582 4.320 0.000 0.000 0.275 153 K C -0.379 176.239 176.600 0.029 0.000 0.999 153 K CA 0.020 56.308 56.287 0.001 0.000 0.980 153 K CB 0.626 33.139 32.500 0.023 0.000 0.919 153 K HN 0.435 nan 8.250 nan 0.000 0.484 154 A N 4.416 127.255 122.820 0.033 0.000 2.342 154 A HA 0.487 4.808 4.320 0.000 0.000 0.323 154 A C -2.398 175.186 177.584 -0.000 0.000 1.125 154 A CA -1.758 50.287 52.037 0.013 0.000 0.785 154 A CB 0.603 19.616 19.000 0.021 0.000 1.221 154 A HN 0.505 nan 8.150 nan 0.000 0.463 155 P HA 0.165 nan 4.420 nan 0.000 0.266 155 P C 0.791 178.060 177.300 -0.051 0.000 1.195 155 P CA 0.434 63.511 63.100 -0.039 0.000 0.768 155 P CB 1.120 32.792 31.700 -0.047 0.000 0.838 156 A N 3.371 126.169 122.820 -0.037 0.000 1.898 156 A HA -0.143 4.178 4.320 0.000 0.000 0.216 156 A C 1.207 178.757 177.584 -0.057 0.000 1.181 156 A CA 1.177 53.177 52.037 -0.062 0.000 0.620 156 A CB -0.643 18.319 19.000 -0.063 0.000 0.819 156 A HN 0.673 nan 8.150 nan 0.000 0.442 157 Q N 0.300 120.081 119.800 -0.032 0.000 2.322 157 Q HA 0.492 4.832 4.340 0.000 0.000 0.256 157 Q C -1.045 174.947 176.000 -0.013 0.000 0.960 157 Q CA 0.066 55.859 55.803 -0.017 0.000 0.934 157 Q CB 0.948 29.691 28.738 0.010 0.000 1.200 157 Q HN 0.546 nan 8.270 nan 0.000 0.435 158 Q N 1.754 121.530 119.800 -0.040 0.000 2.353 158 Q HA 0.333 4.673 4.340 0.000 0.000 0.275 158 Q C -1.200 174.739 176.000 -0.101 0.000 1.029 158 Q CA -0.937 54.839 55.803 -0.045 0.000 0.848 158 Q CB 1.946 30.574 28.738 -0.183 0.000 1.390 158 Q HN 0.539 nan 8.270 nan 0.000 0.401 159 N N 0.670 119.258 118.700 -0.186 0.000 2.488 159 N HA 0.029 4.769 4.740 0.000 0.000 0.274 159 N C 0.811 176.029 175.510 -0.487 0.000 1.111 159 N CA 0.251 52.977 53.050 -0.539 0.000 0.974 159 N CB 1.468 39.180 38.487 -1.291 0.000 1.089 159 N HN 0.679 nan 8.380 nan 0.000 0.465 160 S N 2.035 117.500 115.700 -0.392 0.000 2.399 160 S HA -0.214 4.256 4.470 0.000 0.000 0.231 160 S C 1.647 175.829 174.600 -0.696 0.000 1.022 160 S CA 0.916 58.956 58.200 -0.267 0.000 0.983 160 S CB -0.687 62.514 63.200 0.001 0.000 0.803 160 S HN 0.751 nan 8.310 nan 0.000 0.480 161 Y N 1.066 120.795 120.300 -0.950 0.000 2.639 161 Y HA 0.294 4.844 4.550 0.000 0.000 0.297 161 Y C 0.953 176.470 175.900 -0.639 0.000 1.151 161 Y CA 0.176 57.343 58.100 -1.554 0.000 1.335 161 Y CB -0.787 36.876 38.460 -1.328 0.000 0.994 161 Y HN 0.112 nan 8.280 nan 0.000 0.548 162 D N 0.125 120.279 120.400 -0.410 0.000 2.340 162 D HA 0.010 4.650 4.640 0.000 0.000 0.217 162 D C 1.924 178.291 176.300 0.112 0.000 1.081 162 D CA 0.682 54.619 54.000 -0.104 0.000 0.842 162 D CB -0.335 40.400 40.800 -0.107 0.000 0.934 162 D HN 0.621 nan 8.370 nan 0.000 0.511 163 C N -0.829 118.552 119.300 0.135 0.000 2.413 163 C HA -0.027 4.433 4.460 0.000 0.000 0.276 163 C C 2.694 177.823 174.990 0.232 0.000 1.248 163 C CA 0.834 60.004 59.018 0.253 0.000 1.742 163 C CB -1.284 26.568 27.740 0.186 0.000 2.017 163 C HN 0.286 nan 8.230 nan 0.000 0.481 164 G N 0.497 109.394 108.800 0.161 0.000 2.432 164 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 164 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 164 G C 1.588 176.394 174.900 -0.157 0.000 1.135 164 G CA 1.102 46.135 45.100 -0.113 0.000 0.767 164 G HN 0.463 nan 8.290 nan 0.000 0.550 165 M N -0.414 119.118 119.600 -0.113 0.000 2.200 165 M HA 0.101 4.581 4.480 0.000 0.000 0.265 165 M C 2.283 178.474 176.300 -0.181 0.000 1.066 165 M CA 0.670 55.852 55.300 -0.198 0.000 1.127 165 M CB -1.052 31.404 32.600 -0.240 0.000 1.379 165 M HN 0.329 nan 8.290 nan 0.000 0.420 166 Y N 0.004 120.317 120.300 0.021 0.000 2.224 166 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 166 Y C 2.581 178.525 175.900 0.074 0.000 1.146 166 Y CA 1.052 59.188 58.100 0.061 0.000 1.182 166 Y CB -1.202 37.301 38.460 0.071 0.000 0.983 166 Y HN -0.074 nan 8.280 nan 0.000 0.524 167 V N 0.405 120.439 119.914 0.201 0.000 2.231 167 V HA -0.350 3.770 4.120 0.000 0.000 0.248 167 V C 2.215 178.435 176.094 0.210 0.000 1.054 167 V CA 2.208 64.625 62.300 0.196 0.000 1.015 167 V CB -0.732 31.154 31.823 0.105 0.000 0.638 167 V HN 0.381 nan 8.190 nan 0.000 0.444 168 I N -0.848 119.777 120.570 0.091 0.000 2.226 168 I HA -0.267 3.903 4.170 0.000 0.000 0.245 168 I C 2.492 178.766 176.117 0.263 0.000 1.100 168 I CA 1.577 62.976 61.300 0.166 0.000 1.374 168 I CB -0.445 37.419 38.000 -0.226 0.000 1.057 168 I HN 0.372 nan 8.210 nan 0.000 0.413 169 C N 0.351 119.741 119.300 0.150 0.000 2.467 169 C HA -0.032 4.428 4.460 0.000 0.000 0.279 169 C C 2.594 177.648 174.990 0.107 0.000 1.347 169 C CA 0.340 59.469 59.018 0.185 0.000 1.748 169 C CB -1.263 26.566 27.740 0.148 0.000 1.977 169 C HN 0.519 nan 8.230 nan 0.000 0.501 170 N N 0.951 119.687 118.700 0.060 0.000 2.188 170 N HA -0.097 4.643 4.740 0.000 0.000 0.184 170 N C 1.744 177.165 175.510 -0.147 0.000 1.018 170 N CA 1.577 54.574 53.050 -0.088 0.000 0.858 170 N CB -0.596 37.781 38.487 -0.182 0.000 0.989 170 N HN 0.482 nan 8.380 nan 0.000 0.426 171 T N 1.036 115.531 114.554 -0.098 0.000 2.674 171 T HA -0.149 4.201 4.350 0.000 0.000 0.265 171 T C 1.804 176.159 174.700 -0.576 0.000 1.039 171 T CA 1.200 63.033 62.100 -0.444 0.000 1.150 171 T CB -0.175 68.482 68.868 -0.352 0.000 0.864 171 T HN 0.379 nan 8.240 nan 0.000 0.427 172 E N 0.799 120.771 120.200 -0.381 0.000 2.031 172 E HA -0.143 4.207 4.350 0.000 0.000 0.193 172 E C 2.430 178.963 176.600 -0.113 0.000 0.994 172 E CA 1.081 57.299 56.400 -0.304 0.000 0.800 172 E CB -0.246 29.534 29.700 0.134 0.000 0.752 172 E HN 0.445 nan 8.360 nan 0.000 0.447 173 A N 0.979 123.763 122.820 -0.061 0.000 1.883 173 A HA -0.185 4.135 4.320 0.000 0.000 0.217 173 A C 2.231 179.708 177.584 -0.179 0.000 1.186 173 A CA 1.354 53.348 52.037 -0.071 0.000 0.624 173 A CB -0.775 18.184 19.000 -0.067 0.000 0.822 173 A HN 0.332 nan 8.150 nan 0.000 0.444 174 L N -0.963 120.111 121.223 -0.248 0.000 2.083 174 L HA -0.248 4.092 4.340 0.000 0.000 0.209 174 L C 2.700 179.362 176.870 -0.346 0.000 1.083 174 L CA 1.241 55.854 54.840 -0.379 0.000 0.752 174 L CB -0.566 41.386 42.059 -0.178 0.000 0.899 174 L HN 0.508 nan 8.230 nan 0.000 0.433 175 C N -0.613 118.548 119.300 -0.231 0.000 2.440 175 C HA -0.137 4.323 4.460 0.000 0.000 0.278 175 C C 2.823 177.766 174.990 -0.078 0.000 1.295 175 C CA 0.555 59.426 59.018 -0.245 0.000 1.738 175 C CB -0.716 26.350 27.740 -1.122 0.000 1.987 175 C HN 0.535 nan 8.230 nan 0.000 0.492 176 Q N 0.570 120.372 119.800 0.003 0.000 2.123 176 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 176 Q C 1.800 177.805 176.000 0.008 0.000 0.966 176 Q CA 1.011 56.899 55.803 0.141 0.000 0.845 176 Q CB -0.306 28.525 28.738 0.154 0.000 0.907 176 Q HN 0.681 nan 8.270 nan 0.000 0.439 177 N N 0.528 119.137 118.700 -0.152 0.000 2.106 177 N HA -0.108 4.632 4.740 0.000 0.000 0.188 177 N C 1.505 176.872 175.510 -0.239 0.000 1.029 177 N CA 1.100 54.008 53.050 -0.237 0.000 0.848 177 N CB -0.351 37.901 38.487 -0.392 0.000 1.007 177 N HN 0.138 nan 8.380 nan 0.000 0.423 178 F N -0.396 119.349 119.950 -0.342 0.000 2.186 178 F HA -0.010 4.517 4.527 0.001 0.000 0.299 178 F C 1.494 176.922 175.800 -0.621 0.000 1.090 178 F CA 0.862 58.460 58.000 -0.670 0.000 1.307 178 F CB -0.326 37.917 39.000 -1.260 0.000 1.019 178 F HN -0.027 nan 8.300 nan 0.000 0.489 179 F N -1.895 118.141 119.950 0.143 0.000 2.778 179 F HA 0.255 4.782 4.527 0.000 0.000 0.314 179 F C 1.444 177.307 175.800 0.105 0.000 1.073 179 F CA -0.028 58.036 58.000 0.107 0.000 1.218 179 F CB -0.008 39.062 39.000 0.117 0.000 1.037 179 F HN -0.366 nan 8.300 nan 0.000 0.594 180 R N 0.666 121.322 120.500 0.260 0.000 2.586 180 R HA 0.216 4.556 4.340 0.000 0.000 0.336 180 R C 0.089 176.446 176.300 0.095 0.000 1.060 180 R CA -0.133 56.077 56.100 0.183 0.000 1.079 180 R CB -0.682 29.740 30.300 0.203 0.000 1.317 180 R HN 0.371 nan 8.270 nan 0.000 0.568 181 Q N 0.352 120.191 119.800 0.065 0.000 2.461 181 Q HA -0.216 4.124 4.340 0.000 0.000 0.273 181 Q C -0.255 175.746 176.000 0.002 0.000 1.163 181 Q CA 0.920 56.735 55.803 0.021 0.000 0.929 181 Q CB -0.798 27.955 28.738 0.024 0.000 1.334 181 Q HN 0.312 nan 8.270 nan 0.000 0.499 182 Q N -0.176 119.621 119.800 -0.004 0.000 2.318 182 Q HA 0.283 4.623 4.340 0.000 0.000 0.222 182 Q C 1.236 177.200 176.000 -0.060 0.000 1.003 182 Q CA 0.838 56.627 55.803 -0.022 0.000 0.936 182 Q CB 0.905 29.637 28.738 -0.011 0.000 1.204 182 Q HN 0.374 nan 8.270 nan 0.000 0.524 183 T N -3.176 111.342 114.554 -0.061 0.000 3.516 183 T HA 0.192 4.543 4.350 0.000 0.000 0.300 183 T C -0.072 174.578 174.700 -0.083 0.000 0.995 183 T CA -0.577 61.477 62.100 -0.078 0.000 0.982 183 T CB 0.362 69.195 68.868 -0.058 0.000 1.199 183 T HN 0.201 nan 8.240 nan 0.000 0.481 184 E N 2.116 122.263 120.200 -0.088 0.000 2.413 184 E HA 0.167 4.517 4.350 0.000 0.000 0.263 184 E C -0.021 176.516 176.600 -0.105 0.000 1.015 184 E CA 0.056 56.401 56.400 -0.092 0.000 0.916 184 E CB 1.217 30.860 29.700 -0.095 0.000 0.947 184 E HN 0.408 nan 8.360 nan 0.000 0.440 185 S N 3.834 119.478 115.700 -0.093 0.000 2.411 185 S HA 0.144 4.614 4.470 0.000 0.000 0.294 185 S C 1.498 176.046 174.600 -0.087 0.000 1.115 185 S CA -0.687 57.463 58.200 -0.082 0.000 1.071 185 S CB -0.052 63.111 63.200 -0.061 0.000 0.967 185 S HN 0.463 nan 8.310 nan 0.000 0.488 186 L N 4.925 126.102 121.223 -0.077 0.000 2.081 186 L HA -0.152 4.188 4.340 0.000 0.000 0.212 186 L C 2.376 179.234 176.870 -0.019 0.000 1.080 186 L CA 1.260 56.064 54.840 -0.060 0.000 0.754 186 L CB -0.586 41.454 42.059 -0.033 0.000 0.893 186 L HN 0.657 nan 8.230 nan 0.000 0.433 187 L N 0.152 121.376 121.223 0.001 0.000 2.027 187 L HA -0.235 4.105 4.340 0.000 0.000 0.206 187 L C 2.858 179.727 176.870 -0.000 0.000 1.074 187 L CA 1.815 56.668 54.840 0.022 0.000 0.745 187 L CB -0.218 41.853 42.059 0.020 0.000 0.898 187 L HN 0.501 nan 8.230 nan 0.000 0.433 188 Q N -0.765 119.018 119.800 -0.029 0.000 2.187 188 Q HA -0.215 4.125 4.340 0.000 0.000 0.199 188 Q C 2.153 178.103 176.000 -0.084 0.000 0.957 188 Q CA 1.095 56.874 55.803 -0.040 0.000 0.857 188 Q CB -0.424 28.290 28.738 -0.040 0.000 0.929 188 Q HN 0.402 nan 8.270 nan 0.000 0.453 189 L N 0.980 122.114 121.223 -0.149 0.000 2.027 189 L HA 0.048 4.388 4.340 0.000 0.000 0.206 189 L C 0.968 177.566 176.870 -0.454 0.000 1.074 189 L CA 1.320 55.965 54.840 -0.325 0.000 0.745 189 L CB -0.096 41.733 42.059 -0.384 0.000 0.898 189 L HN 0.259 nan 8.230 nan 0.000 0.433 190 L N 1.984 123.076 121.223 -0.218 0.000 2.399 190 L HA 0.185 4.526 4.340 0.000 0.000 0.257 190 L C 0.293 177.266 176.870 0.172 0.000 1.236 190 L CA -0.207 54.628 54.840 -0.008 0.000 1.144 190 L CB -1.295 40.867 42.059 0.173 0.000 1.379 190 L HN 0.348 nan 8.230 nan 0.000 0.414 191 T N -2.103 112.537 114.554 0.143 0.000 2.862 191 T HA 0.327 4.677 4.350 0.000 0.000 0.276 191 T C -1.787 173.028 174.700 0.192 0.000 0.974 191 T CA -1.827 60.369 62.100 0.160 0.000 0.966 191 T CB 1.547 70.480 68.868 0.108 0.000 1.072 191 T HN 0.048 nan 8.240 nan 0.000 0.538 192 P HA -0.030 nan 4.420 nan 0.000 0.216 192 P C 1.605 178.954 177.300 0.081 0.000 1.150 192 P CA 1.413 64.580 63.100 0.112 0.000 0.837 192 P CB -0.301 31.448 31.700 0.082 0.000 0.786 193 A N -1.577 121.299 122.820 0.094 0.000 1.933 193 A HA -0.230 4.090 4.320 0.000 0.000 0.218 193 A C 2.259 179.897 177.584 0.089 0.000 1.175 193 A CA 1.382 53.467 52.037 0.080 0.000 0.628 193 A CB -1.858 17.190 19.000 0.081 0.000 0.814 193 A HN 0.149 nan 8.150 nan 0.000 0.444 194 Y N 0.560 120.862 120.300 0.003 0.000 2.145 194 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 194 Y C 2.102 177.986 175.900 -0.028 0.000 1.145 194 Y CA 1.570 59.667 58.100 -0.005 0.000 1.148 194 Y CB -0.075 38.386 38.460 0.002 0.000 0.981 194 Y HN 0.231 nan 8.280 nan 0.000 0.507 195 I N -0.462 120.123 120.570 0.025 0.000 2.179 195 I HA -0.299 3.871 4.170 0.000 0.000 0.242 195 I C 2.214 178.270 176.117 -0.101 0.000 1.088 195 I CA 1.890 63.116 61.300 -0.123 0.000 1.357 195 I CB -1.711 36.126 38.000 -0.270 0.000 1.051 195 I HN 0.233 nan 8.210 nan 0.000 0.409 196 T N 0.884 115.411 114.554 -0.045 0.000 2.665 196 T HA -0.262 4.088 4.350 0.000 0.000 0.268 196 T C 1.999 176.670 174.700 -0.048 0.000 1.035 196 T CA 1.801 63.890 62.100 -0.017 0.000 1.151 196 T CB -0.190 68.688 68.868 0.016 0.000 0.862 196 T HN 0.318 nan 8.240 nan 0.000 0.438 197 K N 0.645 120.988 120.400 -0.095 0.000 2.097 197 K HA -0.081 4.239 4.320 0.000 0.000 0.205 197 K C 2.196 178.707 176.600 -0.147 0.000 1.050 197 K CA 0.931 57.144 56.287 -0.122 0.000 0.938 197 K CB 0.043 32.449 32.500 -0.157 0.000 0.718 197 K HN 0.084 nan 8.250 nan 0.000 0.442 198 K N 0.781 121.058 120.400 -0.205 0.000 2.148 198 K HA -0.114 4.206 4.320 0.000 0.000 0.204 198 K C 2.156 178.814 176.600 0.096 0.000 1.050 198 K CA 1.003 57.231 56.287 -0.099 0.000 0.942 198 K CB -0.165 32.260 32.500 -0.125 0.000 0.724 198 K HN 0.210 nan 8.250 nan 0.000 0.446 199 R N -0.177 120.348 120.500 0.041 0.000 2.103 199 R HA -0.130 4.210 4.340 0.000 0.000 0.242 199 R C 2.413 178.756 176.300 0.072 0.000 1.142 199 R CA 1.615 57.756 56.100 0.068 0.000 0.960 199 R CB -0.516 29.795 30.300 0.019 0.000 0.858 199 R HN 0.314 nan 8.270 nan 0.000 0.439 200 G N 0.120 108.928 108.800 0.012 0.000 2.430 200 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 200 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 200 G C 1.057 175.934 174.900 -0.037 0.000 1.146 200 G CA 0.189 45.281 45.100 -0.013 0.000 0.793 200 G HN 0.310 nan 8.290 nan 0.000 0.537 201 E N -0.369 119.792 120.200 -0.065 0.000 2.106 201 E HA -0.113 4.237 4.350 0.000 0.000 0.192 201 E C 2.135 178.590 176.600 -0.240 0.000 0.984 201 E CA 0.625 56.923 56.400 -0.169 0.000 0.806 201 E CB -0.142 29.417 29.700 -0.234 0.000 0.750 201 E HN 0.667 nan 8.360 nan 0.000 0.458 202 W N 1.532 122.764 121.300 -0.113 0.000 2.388 202 W HA -0.075 4.586 4.660 0.000 0.000 0.294 202 W C 2.292 178.748 176.519 -0.106 0.000 1.212 202 W CA 0.603 57.881 57.345 -0.111 0.000 1.271 202 W CB 0.049 29.456 29.460 -0.088 0.000 1.126 202 W HN -0.060 nan 8.180 nan 0.000 0.535 203 K N 0.145 120.602 120.400 0.096 0.000 2.032 203 K HA -0.185 4.135 4.320 0.000 0.000 0.209 203 K C 1.424 177.997 176.600 -0.045 0.000 1.048 203 K CA 1.795 58.087 56.287 0.010 0.000 0.927 203 K CB -0.478 32.019 32.500 -0.005 0.000 0.712 203 K HN 0.106 nan 8.250 nan 0.000 0.441 204 D N 1.038 121.395 120.400 -0.072 0.000 2.117 204 D HA -0.154 4.486 4.640 0.000 0.000 0.198 204 D C 1.913 178.138 176.300 -0.125 0.000 0.982 204 D CA 0.644 54.587 54.000 -0.096 0.000 0.828 204 D CB -0.305 40.432 40.800 -0.104 0.000 0.967 204 D HN 0.030 nan 8.370 nan 0.000 0.464 205 L N 1.106 122.218 121.223 -0.184 0.000 2.012 205 L HA -0.152 4.188 4.340 0.000 0.000 0.210 205 L C 2.188 178.962 176.870 -0.160 0.000 1.073 205 L CA 1.430 56.126 54.840 -0.240 0.000 0.748 205 L CB -0.544 41.235 42.059 -0.466 0.000 0.891 205 L HN -0.018 nan 8.230 nan 0.000 0.431 206 I N -0.515 119.982 120.570 -0.120 0.000 2.208 206 I HA -0.322 3.849 4.170 0.000 0.000 0.245 206 I C 2.553 178.588 176.117 -0.136 0.000 1.097 206 I CA 1.270 62.464 61.300 -0.178 0.000 1.363 206 I CB -0.634 37.230 38.000 -0.227 0.000 1.051 206 I HN 0.397 nan 8.210 nan 0.000 0.413 207 A N 0.082 122.840 122.820 -0.103 0.000 1.930 207 A HA -0.172 4.148 4.320 0.000 0.000 0.217 207 A C 2.367 179.911 177.584 -0.066 0.000 1.175 207 A CA 2.209 54.199 52.037 -0.078 0.000 0.627 207 A CB -0.959 18.001 19.000 -0.066 0.000 0.815 207 A HN 0.362 nan 8.150 nan 0.000 0.443 208 T N 0.581 115.092 114.554 -0.071 0.000 2.708 208 T HA -0.104 4.246 4.350 0.000 0.000 0.266 208 T C 1.780 176.460 174.700 -0.033 0.000 1.037 208 T CA 1.613 63.680 62.100 -0.055 0.000 1.146 208 T CB -0.392 68.435 68.868 -0.068 0.000 0.865 208 T HN 0.379 nan 8.240 nan 0.000 0.435 209 L N 0.652 121.854 121.223 -0.035 0.000 2.141 209 L HA 0.009 4.349 4.340 0.000 0.000 0.209 209 L C 2.918 179.791 176.870 0.005 0.000 1.094 209 L CA 0.905 55.750 54.840 0.009 0.000 0.763 209 L CB -0.556 41.517 42.059 0.023 0.000 0.908 209 L HN 0.226 nan 8.230 nan 0.000 0.437 210 A N -0.374 122.427 122.820 -0.032 0.000 2.014 210 A HA -0.112 4.208 4.320 0.000 0.000 0.218 210 A C 1.286 178.858 177.584 -0.020 0.000 1.163 210 A CA 0.554 52.571 52.037 -0.033 0.000 0.652 210 A CB -0.235 18.730 19.000 -0.059 0.000 0.808 210 A HN 0.176 nan 8.150 nan 0.000 0.449 211 K N 0.178 120.567 120.400 -0.019 0.000 2.401 211 K HA 0.436 4.756 4.320 0.000 0.000 0.278 211 K C 0.086 176.683 176.600 -0.005 0.000 1.018 211 K CA 0.976 57.255 56.287 -0.015 0.000 0.981 211 K CB 0.318 32.807 32.500 -0.018 0.000 0.933 211 K HN 0.479 nan 8.250 nan 0.000 0.477 212 K N 0.000 120.397 120.400 -0.005 0.000 2.780 212 K HA 0.000 4.320 4.320 0.000 0.000 0.191 212 K CA 0.000 nan 56.287 nan 0.000 0.838 212 K CB 0.000 nan 32.500 nan 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543