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 2p2n_1_D DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMQKK SIYVAYTGGX XXXXXXXXXX XXXXXHLQRQ LALMPEFHRP DATA SEQUENCE EMPDFTIHEY TPLMDSSDMT PEDWQHIAED IKAHYDDYDG FVILHGTDTM DATA SEQUENCE AYTASALSFM LENLGKPVIV TGSQIPLAEL RSDGQINLLN ALYVAANYPI DATA SEQUENCE NEVTLFFNNR LYRGNRTTKA HADGFDAFAS PNLPPLLEAG IHIRRLNTPP DATA SEQUENCE APHGEGELIV HPITPQPIGV VTIYPGISAD VVRNFLRQPV KALILRSYGV DATA SEQUENCE GNAPQNKAFL QELQEASDRG IVVVNLTQCM SGKVNXXXXX XXXALAHAGV DATA SEQUENCE IGGADMTVEA TLTKLHYLLS QELDTETIRK AMSQNLRGEL TPD 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.170 176.094 0.126 0.000 1.182 -5 V CA 0.000 62.358 62.300 0.097 0.000 1.235 -5 V CB 0.000 31.885 31.823 0.104 0.000 1.184 -4 P HA 0.499 nan 4.420 nan 0.000 0.265 -4 P C -0.028 177.309 177.300 0.061 0.000 1.193 -4 P CA 0.430 63.571 63.100 0.068 0.000 0.765 -4 P CB 0.565 32.293 31.700 0.046 0.000 0.823 -3 R N 2.388 122.886 120.500 -0.004 0.000 2.296 -3 R HA 0.521 4.861 4.340 -0.000 0.000 0.327 -3 R C 0.802 176.977 176.300 -0.208 0.000 1.137 -3 R CA -0.103 55.898 56.100 -0.165 0.000 1.020 -3 R CB -0.383 29.874 30.300 -0.072 0.000 1.110 -3 R HN 0.736 nan 8.270 nan 0.000 0.499 -2 G N 0.530 109.154 108.800 -0.294 0.000 2.569 -2 G HA2 0.343 4.303 3.960 -0.000 0.000 0.249 -2 G HA3 0.343 4.303 3.960 -0.000 0.000 0.249 -2 G C 0.422 175.200 174.900 -0.204 0.000 1.216 -2 G CA 0.203 45.180 45.100 -0.204 0.000 0.845 -2 G HN 0.887 nan 8.290 nan 0.000 0.568 -1 S N -0.670 114.951 115.700 -0.133 0.000 2.563 -1 S HA 0.302 4.772 4.470 -0.000 0.000 0.284 -1 S C 1.487 176.012 174.600 -0.124 0.000 1.331 -1 S CA 0.704 58.839 58.200 -0.109 0.000 1.047 -1 S CB 0.252 63.408 63.200 -0.074 0.000 0.859 -1 S HN 1.175 nan 8.310 nan 0.000 0.514 0 H N 2.570 121.579 119.070 -0.102 0.000 2.592 0 H HA 0.336 4.891 4.556 -0.000 0.000 0.265 0 H C 2.399 177.693 175.328 -0.056 0.000 0.955 0 H CA 1.357 57.352 56.048 -0.088 0.000 1.175 0 H CB -0.814 28.908 29.762 -0.066 0.000 1.433 0 H HN 0.947 nan 8.280 nan 0.000 0.537 1 M N 0.655 120.226 119.600 -0.049 0.000 2.192 1 M HA 0.028 4.508 4.480 -0.000 0.000 0.259 1 M C 1.475 177.758 176.300 -0.029 0.000 1.071 1 M CA 2.398 57.678 55.300 -0.033 0.000 1.082 1 M CB -0.856 31.726 32.600 -0.031 0.000 1.373 1 M HN 0.921 nan 8.290 nan 0.000 0.408 2 Q N -1.138 118.641 119.800 -0.036 0.000 2.423 2 Q HA 0.663 5.003 4.340 -0.000 0.000 0.278 2 Q C -0.614 175.368 176.000 -0.030 0.000 1.097 2 Q CA -1.170 54.616 55.803 -0.030 0.000 0.809 2 Q CB 1.175 29.894 28.738 -0.031 0.000 1.391 2 Q HN 0.346 nan 8.270 nan 0.000 0.428 3 K N 2.104 122.493 120.400 -0.020 0.000 2.382 3 K HA 0.114 4.434 4.320 -0.000 0.000 0.286 3 K C -0.661 175.930 176.600 -0.015 0.000 1.062 3 K CA -0.009 56.272 56.287 -0.010 0.000 1.000 3 K CB 0.313 32.813 32.500 0.001 0.000 0.954 3 K HN 0.448 nan 8.250 nan 0.000 0.470 4 K N 1.806 122.196 120.400 -0.016 0.000 2.138 4 K HA 0.172 4.492 4.320 -0.000 0.000 0.251 4 K C -0.261 176.351 176.600 0.019 0.000 1.015 4 K CA -0.353 55.923 56.287 -0.018 0.000 0.917 4 K CB 1.405 33.882 32.500 -0.038 0.000 1.021 4 K HN 0.525 nan 8.250 nan 0.000 0.485 5 S N 1.697 117.413 115.700 0.027 0.000 2.659 5 S HA 0.474 4.944 4.470 -0.000 0.000 0.312 5 S C -0.835 173.872 174.600 0.178 0.000 1.114 5 S CA -0.844 57.421 58.200 0.109 0.000 1.063 5 S CB 0.229 63.456 63.200 0.046 0.000 0.996 5 S HN 0.327 nan 8.310 nan 0.000 0.478 6 I N 4.860 125.547 120.570 0.194 0.000 2.377 6 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 6 I C -0.436 175.711 176.117 0.052 0.000 0.987 6 I CA -0.846 60.499 61.300 0.074 0.000 1.185 6 I CB 1.137 39.161 38.000 0.041 0.000 1.341 6 I HN 0.725 nan 8.210 nan 0.000 0.455 7 Y N 6.191 126.238 120.300 -0.421 0.000 2.327 7 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 7 Y C -0.312 175.494 175.900 -0.156 0.000 1.035 7 Y CA -0.347 57.415 58.100 -0.564 0.000 1.165 7 Y CB 1.162 39.108 38.460 -0.857 0.000 1.181 7 Y HN 0.274 nan 8.280 nan 0.000 0.494 8 V N 6.654 126.297 119.914 -0.451 0.000 2.328 8 V HA 0.525 4.645 4.120 -0.000 0.000 0.278 8 V C -0.069 175.795 176.094 -0.384 0.000 1.021 8 V CA -0.851 61.288 62.300 -0.268 0.000 0.838 8 V CB 0.810 32.555 31.823 -0.129 0.000 0.999 8 V HN 0.945 nan 8.190 nan 0.000 0.447 9 A N 5.190 127.918 122.820 -0.153 0.000 2.415 9 A HA 0.366 4.686 4.320 -0.000 0.000 0.309 9 A C -0.388 177.134 177.584 -0.104 0.000 1.356 9 A CA -0.243 51.777 52.037 -0.028 0.000 0.998 9 A CB -0.364 18.759 19.000 0.206 0.000 1.145 9 A HN 0.934 nan 8.150 nan 0.000 0.545 10 Y N 4.033 124.178 120.300 -0.260 0.000 2.627 10 Y HA 0.199 4.749 4.550 0.000 0.000 0.347 10 Y C 1.519 177.161 175.900 -0.430 0.000 1.099 10 Y CA 0.042 57.995 58.100 -0.245 0.000 1.408 10 Y CB 0.499 38.882 38.460 -0.128 0.000 1.247 10 Y HN 0.771 nan 8.280 nan 0.000 0.506 11 T N 0.860 115.083 114.554 -0.551 0.000 3.043 11 T HA 0.463 4.813 4.350 -0.000 0.000 0.263 11 T C 0.929 175.321 174.700 -0.513 0.000 1.094 11 T CA 0.677 62.295 62.100 -0.804 0.000 1.127 11 T CB 0.203 68.709 68.868 -0.603 0.000 0.905 11 T HN 0.858 nan 8.240 nan 0.000 0.490 12 G N -0.641 107.894 108.800 -0.440 0.000 2.291 12 G HA2 0.485 4.445 3.960 -0.000 0.000 0.249 12 G HA3 0.485 4.445 3.960 -0.000 0.000 0.249 12 G C 0.020 174.903 174.900 -0.030 0.000 1.340 12 G CA -0.141 44.771 45.100 -0.313 0.000 1.017 12 G HN 1.657 nan 8.290 nan 0.000 0.470 31 L N 1.254 122.503 121.223 0.044 0.000 2.017 31 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 31 L C 1.756 178.508 176.870 -0.197 0.000 1.073 31 L CA 2.047 56.789 54.840 -0.163 0.000 0.745 31 L CB -0.178 41.592 42.059 -0.482 0.000 0.894 31 L HN 0.342 nan 8.230 nan 0.000 0.432 32 Q N -0.501 119.226 119.800 -0.121 0.000 2.124 32 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 32 Q C 2.280 178.235 176.000 -0.075 0.000 0.977 32 Q CA 1.796 57.553 55.803 -0.077 0.000 0.850 32 Q CB -0.330 28.402 28.738 -0.010 0.000 0.901 32 Q HN 0.320 nan 8.270 nan 0.000 0.429 33 R N 0.385 120.828 120.500 -0.095 0.000 2.075 33 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 33 R C 1.941 178.158 176.300 -0.140 0.000 1.126 33 R CA 1.434 57.466 56.100 -0.113 0.000 0.963 33 R CB -0.267 29.951 30.300 -0.136 0.000 0.858 33 R HN 0.180 nan 8.270 nan 0.000 0.435 34 Q N 0.275 119.952 119.800 -0.204 0.000 2.124 34 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 34 Q C 2.169 178.098 176.000 -0.117 0.000 0.977 34 Q CA 1.475 57.177 55.803 -0.168 0.000 0.850 34 Q CB -0.222 28.407 28.738 -0.180 0.000 0.901 34 Q HN 0.410 nan 8.270 nan 0.000 0.429 35 L N -0.278 120.846 121.223 -0.165 0.000 2.109 35 L HA -0.076 4.263 4.340 -0.000 0.000 0.207 35 L C 2.347 179.285 176.870 0.113 0.000 1.086 35 L CA 0.807 55.520 54.840 -0.210 0.000 0.760 35 L CB -0.611 41.239 42.059 -0.348 0.000 0.910 35 L HN 0.088 nan 8.230 nan 0.000 0.437 36 A N 0.231 123.106 122.820 0.091 0.000 1.978 36 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 36 A C 2.097 179.717 177.584 0.061 0.000 1.170 36 A CA 1.423 53.513 52.037 0.088 0.000 0.636 36 A CB -0.581 18.403 19.000 -0.028 0.000 0.810 36 A HN 0.421 nan 8.150 nan 0.000 0.448 37 L N -1.288 119.965 121.223 0.049 0.000 2.591 37 L HA 0.199 4.538 4.340 -0.000 0.000 0.228 37 L C 0.214 177.143 176.870 0.097 0.000 1.133 37 L CA -0.061 54.801 54.840 0.037 0.000 0.880 37 L CB -0.154 41.902 42.059 -0.005 0.000 1.033 37 L HN 0.346 nan 8.230 nan 0.000 0.450 38 M N 0.059 119.778 119.600 0.198 0.000 2.036 38 M HA 0.258 4.738 4.480 -0.000 0.000 0.337 38 M C -1.704 174.814 176.300 0.363 0.000 1.012 38 M CA -1.668 53.786 55.300 0.257 0.000 0.962 38 M CB 1.680 34.481 32.600 0.335 0.000 1.423 38 M HN -0.269 nan 8.290 nan 0.000 0.405 39 P HA -0.244 nan 4.420 nan 0.000 0.216 39 P C 1.094 178.512 177.300 0.196 0.000 1.150 39 P CA 1.321 64.562 63.100 0.235 0.000 0.843 39 P CB -0.039 31.727 31.700 0.110 0.000 0.787 40 E N -0.750 119.497 120.200 0.079 0.000 2.171 40 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 40 E C 1.351 177.844 176.600 -0.178 0.000 0.997 40 E CA 1.232 57.575 56.400 -0.095 0.000 0.810 40 E CB -1.260 28.299 29.700 -0.235 0.000 0.738 40 E HN 0.227 nan 8.360 nan 0.000 0.467 41 F N 0.971 120.865 119.950 -0.094 0.000 2.604 41 F HA -0.014 4.513 4.527 0.000 0.000 0.298 41 F C 1.668 177.268 175.800 -0.334 0.000 1.131 41 F CA 0.913 58.776 58.000 -0.230 0.000 1.457 41 F CB 0.108 38.937 39.000 -0.285 0.000 1.095 41 F HN 0.148 nan 8.300 nan 0.000 0.574 42 H N -1.077 118.140 119.070 0.245 0.000 2.674 42 H HA 0.294 4.850 4.556 -0.000 0.000 0.274 42 H C 0.452 175.834 175.328 0.090 0.000 1.121 42 H CA -0.217 55.928 56.048 0.162 0.000 1.132 42 H CB 0.174 30.003 29.762 0.113 0.000 1.606 42 H HN 0.117 nan 8.280 nan 0.000 0.558 43 R N 1.880 122.452 120.500 0.121 0.000 2.679 43 R HA 0.052 4.392 4.340 -0.000 0.000 0.269 43 R C -1.176 175.167 176.300 0.072 0.000 1.076 43 R CA -1.354 54.790 56.100 0.073 0.000 1.160 43 R CB 0.369 30.680 30.300 0.019 0.000 1.054 43 R HN 0.052 nan 8.270 nan 0.000 0.507 44 P HA -0.172 nan 4.420 nan 0.000 0.217 44 P C 0.065 177.401 177.300 0.059 0.000 1.148 44 P CA 1.430 64.561 63.100 0.052 0.000 0.828 44 P CB 0.271 31.992 31.700 0.036 0.000 0.783 45 E N -1.610 118.628 120.200 0.062 0.000 2.427 45 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 45 E C 0.958 177.653 176.600 0.159 0.000 1.028 45 E CA 0.480 56.940 56.400 0.101 0.000 0.864 45 E CB -0.348 29.402 29.700 0.084 0.000 0.813 45 E HN 0.228 nan 8.360 nan 0.000 0.514 46 M N 1.553 121.225 119.600 0.121 0.000 2.314 46 M HA 0.269 4.749 4.480 -0.000 0.000 0.342 46 M C -2.224 174.154 176.300 0.131 0.000 1.171 46 M CA -2.748 52.638 55.300 0.143 0.000 1.098 46 M CB 0.438 33.098 32.600 0.101 0.000 1.559 46 M HN -0.167 nan 8.290 nan 0.000 0.459 47 P HA 0.131 nan 4.420 nan 0.000 0.274 47 P C -0.800 176.625 177.300 0.207 0.000 1.246 47 P CA -0.324 62.846 63.100 0.116 0.000 0.795 47 P CB 0.593 32.342 31.700 0.080 0.000 1.006 48 D N 0.506 120.996 120.400 0.150 0.000 2.372 48 D HA 0.334 4.974 4.640 -0.000 0.000 0.243 48 D C -0.017 176.422 176.300 0.232 0.000 1.121 48 D CA 0.641 54.714 54.000 0.122 0.000 0.898 48 D CB 0.054 40.885 40.800 0.051 0.000 1.202 48 D HN 0.306 nan 8.370 nan 0.000 0.428 49 F N -2.000 117.989 119.950 0.065 0.000 2.626 49 F HA 0.615 5.142 4.527 -0.000 0.000 0.311 49 F C -0.815 175.018 175.800 0.056 0.000 1.088 49 F CA -0.905 57.126 58.000 0.052 0.000 0.949 49 F CB 1.529 40.531 39.000 0.003 0.000 1.322 49 F HN -0.044 nan 8.300 nan 0.000 0.461 50 T N 3.309 117.973 114.554 0.182 0.000 2.879 50 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 50 T C -0.695 173.987 174.700 -0.029 0.000 0.993 50 T CA -0.387 61.760 62.100 0.079 0.000 0.975 50 T CB 1.280 70.284 68.868 0.227 0.000 0.981 50 T HN 0.573 nan 8.240 nan 0.000 0.439 51 I N 3.353 123.924 120.570 0.001 0.000 2.321 51 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 51 I C 0.492 176.614 176.117 0.008 0.000 0.998 51 I CA -0.692 60.590 61.300 -0.029 0.000 1.227 51 I CB 0.822 38.848 38.000 0.044 0.000 1.368 51 I HN 0.618 nan 8.210 nan 0.000 0.466 52 H N 7.409 126.354 119.070 -0.208 0.000 2.690 52 H HA 0.247 4.803 4.556 -0.000 0.000 0.289 52 H C -0.616 174.819 175.328 0.178 0.000 1.089 52 H CA -0.617 55.416 56.048 -0.024 0.000 1.299 52 H CB 0.906 30.637 29.762 -0.053 0.000 1.405 52 H HN 0.630 nan 8.280 nan 0.000 0.463 53 E N 5.627 125.896 120.200 0.115 0.000 2.194 53 E HA 0.050 4.400 4.350 -0.000 0.000 0.284 53 E C -0.870 175.673 176.600 -0.096 0.000 1.035 53 E CA -0.702 55.739 56.400 0.069 0.000 0.836 53 E CB 0.558 30.363 29.700 0.175 0.000 1.070 53 E HN 0.496 nan 8.360 nan 0.000 0.401 54 Y N 2.308 122.334 120.300 -0.457 0.000 2.397 54 Y HA 0.142 4.692 4.550 0.000 0.000 0.335 54 Y C 0.490 176.261 175.900 -0.215 0.000 1.213 54 Y CA -0.293 57.583 58.100 -0.374 0.000 1.391 54 Y CB 1.536 39.815 38.460 -0.302 0.000 1.293 54 Y HN 0.350 nan 8.280 nan 0.000 0.557 55 T N 5.400 119.939 114.554 -0.024 0.000 2.847 55 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 55 T C -2.190 172.499 174.700 -0.019 0.000 0.998 55 T CA -1.204 60.883 62.100 -0.021 0.000 0.967 55 T CB 0.940 69.801 68.868 -0.012 0.000 0.954 55 T HN 0.392 nan 8.240 nan 0.000 0.441 56 P HA 0.430 nan 4.420 nan 0.000 0.276 56 P C -0.461 176.815 177.300 -0.040 0.000 1.252 56 P CA -0.720 62.366 63.100 -0.023 0.000 0.802 56 P CB 0.943 32.631 31.700 -0.019 0.000 1.035 57 L N 0.714 121.880 121.223 -0.096 0.000 2.426 57 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 57 L C 0.860 177.660 176.870 -0.117 0.000 1.169 57 L CA 0.105 54.837 54.840 -0.178 0.000 0.836 57 L CB -0.020 41.882 42.059 -0.262 0.000 1.112 57 L HN 0.269 nan 8.230 nan 0.000 0.465 58 M N 2.287 121.806 119.600 -0.135 0.000 2.383 58 M HA 0.281 4.761 4.480 -0.000 0.000 0.325 58 M C -0.909 175.332 176.300 -0.100 0.000 1.092 58 M CA -0.890 54.353 55.300 -0.095 0.000 0.961 58 M CB 1.855 34.409 32.600 -0.076 0.000 1.672 58 M HN 0.413 nan 8.290 nan 0.000 0.438 59 D N 1.834 122.200 120.400 -0.056 0.000 2.450 59 D HA 0.002 4.642 4.640 -0.000 0.000 0.247 59 D C 1.138 177.414 176.300 -0.041 0.000 1.162 59 D CA 0.316 54.297 54.000 -0.032 0.000 0.879 59 D CB 1.130 41.924 40.800 -0.010 0.000 1.163 59 D HN 0.722 nan 8.370 nan 0.000 0.472 60 S N 1.009 116.687 115.700 -0.035 0.000 2.469 60 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 60 S C 1.767 176.399 174.600 0.052 0.000 0.998 60 S CA 1.084 59.276 58.200 -0.013 0.000 0.957 60 S CB -0.169 63.083 63.200 0.087 0.000 0.764 60 S HN 0.428 nan 8.310 nan 0.000 0.514 61 S N 1.469 117.190 115.700 0.035 0.000 2.442 61 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 61 S C 0.987 175.581 174.600 -0.011 0.000 1.007 61 S CA 0.938 59.149 58.200 0.019 0.000 0.965 61 S CB -0.433 62.776 63.200 0.015 0.000 0.773 61 S HN 0.510 nan 8.310 nan 0.000 0.504 62 D N 0.719 121.108 120.400 -0.019 0.000 2.339 62 D HA 0.297 4.937 4.640 -0.000 0.000 0.217 62 D C 0.227 176.495 176.300 -0.053 0.000 1.050 62 D CA 0.097 54.076 54.000 -0.035 0.000 0.856 62 D CB -0.067 40.715 40.800 -0.030 0.000 0.922 62 D HN 0.463 nan 8.370 nan 0.000 0.518 63 M N 0.540 120.112 119.600 -0.047 0.000 2.243 63 M HA 0.109 4.589 4.480 -0.000 0.000 0.341 63 M C 0.777 176.964 176.300 -0.188 0.000 1.130 63 M CA 0.397 55.651 55.300 -0.076 0.000 1.162 63 M CB 1.094 33.712 32.600 0.030 0.000 1.497 63 M HN -0.089 nan 8.290 nan 0.000 0.456 64 T N -0.882 113.479 114.554 -0.322 0.000 2.907 64 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 64 T C -2.443 171.689 174.700 -0.948 0.000 1.066 64 T CA -1.794 60.014 62.100 -0.487 0.000 1.012 64 T CB 1.498 70.177 68.868 -0.314 0.000 1.184 64 T HN 0.313 nan 8.240 nan 0.000 0.522 65 P HA -0.071 nan 4.420 nan 0.000 0.217 65 P C 1.308 178.165 177.300 -0.740 0.000 1.148 65 P CA 1.124 63.312 63.100 -1.520 0.000 0.828 65 P CB 0.042 31.134 31.700 -1.014 0.000 0.783 66 E N -0.458 119.439 120.200 -0.505 0.000 2.130 66 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 66 E C 1.511 177.735 176.600 -0.626 0.000 0.998 66 E CA 1.207 57.331 56.400 -0.460 0.000 0.806 66 E CB -0.457 29.013 29.700 -0.383 0.000 0.738 66 E HN 0.388 nan 8.360 nan 0.000 0.459 67 D N -0.326 119.807 120.400 -0.446 0.000 2.144 67 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 67 D C 1.705 178.068 176.300 0.104 0.000 0.978 67 D CA 0.714 54.625 54.000 -0.149 0.000 0.833 67 D CB -0.190 40.583 40.800 -0.046 0.000 0.961 67 D HN 0.331 nan 8.370 nan 0.000 0.470 68 W N 1.560 122.860 121.300 0.000 0.000 2.355 68 W HA -0.121 4.539 4.660 0.000 0.000 0.309 68 W C 2.520 179.074 176.519 0.058 0.000 1.206 68 W CA 0.253 57.627 57.345 0.050 0.000 1.284 68 W CB -1.465 28.012 29.460 0.028 0.000 1.145 68 W HN 0.086 nan 8.180 nan 0.000 0.502 69 Q N -0.040 119.877 119.800 0.194 0.000 2.061 69 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 69 Q C 2.136 178.257 176.000 0.201 0.000 0.984 69 Q CA 2.131 58.016 55.803 0.136 0.000 0.846 69 Q CB -0.817 27.933 28.738 0.019 0.000 0.902 69 Q HN 0.237 nan 8.270 nan 0.000 0.421 70 H N -0.183 118.988 119.070 0.168 0.000 2.319 70 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 70 H C 2.127 177.603 175.328 0.247 0.000 1.092 70 H CA 1.742 57.892 56.048 0.170 0.000 1.302 70 H CB -0.506 29.355 29.762 0.166 0.000 1.373 70 H HN 0.348 nan 8.280 nan 0.000 0.497 71 I N 0.327 121.169 120.570 0.453 0.000 2.226 71 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 71 I C 2.749 179.045 176.117 0.298 0.000 1.100 71 I CA 1.011 62.574 61.300 0.438 0.000 1.374 71 I CB -0.388 37.838 38.000 0.376 0.000 1.057 71 I HN 0.174 nan 8.210 nan 0.000 0.413 72 A N 0.705 123.662 122.820 0.229 0.000 1.902 72 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 72 A C 2.204 179.851 177.584 0.106 0.000 1.181 72 A CA 1.819 53.935 52.037 0.132 0.000 0.623 72 A CB -0.621 18.453 19.000 0.122 0.000 0.818 72 A HN 0.470 nan 8.150 nan 0.000 0.443 73 E N -0.644 119.644 120.200 0.147 0.000 2.110 73 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 73 E C 1.666 178.341 176.600 0.126 0.000 0.988 73 E CA 1.013 57.480 56.400 0.112 0.000 0.804 73 E CB -0.169 29.608 29.700 0.129 0.000 0.745 73 E HN 0.625 nan 8.360 nan 0.000 0.458 74 D N 0.834 121.365 120.400 0.218 0.000 2.117 74 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 74 D C 1.793 178.264 176.300 0.285 0.000 0.987 74 D CA 0.895 55.089 54.000 0.323 0.000 0.829 74 D CB -0.021 41.078 40.800 0.499 0.000 0.961 74 D HN 0.117 nan 8.370 nan 0.000 0.460 75 I N -0.162 120.498 120.570 0.150 0.000 2.252 75 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 75 I C 2.268 178.315 176.117 -0.116 0.000 1.102 75 I CA 0.791 62.037 61.300 -0.090 0.000 1.385 75 I CB -0.173 37.686 38.000 -0.235 0.000 1.064 75 I HN -0.048 nan 8.210 nan 0.000 0.414 76 K N 1.791 122.151 120.400 -0.066 0.000 2.026 76 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 76 K C 2.049 178.637 176.600 -0.019 0.000 1.048 76 K CA 1.871 58.112 56.287 -0.077 0.000 0.929 76 K CB -0.609 31.846 32.500 -0.075 0.000 0.713 76 K HN 0.247 nan 8.250 nan 0.000 0.439 77 A N 0.186 122.975 122.820 -0.050 0.000 1.978 77 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 77 A C 1.481 178.855 177.584 -0.350 0.000 1.170 77 A CA 1.680 53.587 52.037 -0.216 0.000 0.636 77 A CB -0.616 18.198 19.000 -0.310 0.000 0.810 77 A HN 0.528 nan 8.150 nan 0.000 0.448 78 H N -3.613 115.465 119.070 0.013 0.000 2.672 78 H HA 0.110 4.666 4.556 -0.000 0.000 0.277 78 H C 1.246 176.799 175.328 0.375 0.000 1.074 78 H CA 0.116 56.212 56.048 0.080 0.000 1.173 78 H CB -0.015 29.517 29.762 -0.383 0.000 1.558 78 H HN 0.630 nan 8.280 nan 0.000 0.539 79 Y N 2.732 123.169 120.300 0.228 0.000 2.097 79 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 79 Y C 1.667 177.768 175.900 0.335 0.000 1.152 79 Y CA 1.719 60.004 58.100 0.308 0.000 1.136 79 Y CB -0.050 38.426 38.460 0.026 0.000 0.975 79 Y HN 0.030 nan 8.280 nan 0.000 0.498 80 D N -0.191 120.305 120.400 0.159 0.000 2.350 80 D HA -0.125 4.515 4.640 -0.000 0.000 0.216 80 D C 1.088 177.371 176.300 -0.029 0.000 0.968 80 D CA 1.258 55.259 54.000 0.001 0.000 0.894 80 D CB -0.176 40.651 40.800 0.045 0.000 0.909 80 D HN 0.525 nan 8.370 nan 0.000 0.520 81 D N -1.253 119.172 120.400 0.041 0.000 2.367 81 D HA 0.027 4.667 4.640 -0.000 0.000 0.207 81 D C 0.183 176.235 176.300 -0.414 0.000 1.034 81 D CA 0.234 54.148 54.000 -0.142 0.000 0.861 81 D CB 0.582 41.323 40.800 -0.099 0.000 0.943 81 D HN 0.259 nan 8.370 nan 0.000 0.515 82 Y N -0.116 120.136 120.300 -0.080 0.000 2.634 82 Y HA 0.245 4.795 4.550 -0.000 0.000 0.340 82 Y C 0.822 176.553 175.900 -0.281 0.000 1.058 82 Y CA -1.042 56.934 58.100 -0.206 0.000 1.081 82 Y CB 1.408 39.663 38.460 -0.342 0.000 1.295 82 Y HN -0.354 nan 8.280 nan 0.000 0.487 83 D N 0.012 120.346 120.400 -0.109 0.000 2.360 83 D HA 0.295 4.935 4.640 -0.000 0.000 0.210 83 D C 0.401 176.615 176.300 -0.143 0.000 1.047 83 D CA 0.688 54.618 54.000 -0.116 0.000 0.854 83 D CB 0.974 41.731 40.800 -0.072 0.000 0.936 83 D HN 0.693 nan 8.370 nan 0.000 0.514 84 G N -0.196 108.375 108.800 -0.382 0.000 2.451 84 G HA2 0.459 4.419 3.960 -0.000 0.000 0.292 84 G HA3 0.459 4.419 3.960 -0.000 0.000 0.292 84 G C -1.955 172.545 174.900 -0.666 0.000 1.427 84 G CA -0.910 44.035 45.100 -0.260 0.000 0.792 84 G HN -0.030 nan 8.290 nan 0.000 0.498 85 F N -0.240 119.795 119.950 0.140 0.000 2.557 85 F HA 0.600 5.127 4.527 -0.000 0.000 0.316 85 F C -0.051 175.814 175.800 0.109 0.000 1.141 85 F CA -0.959 57.140 58.000 0.165 0.000 0.922 85 F CB 2.764 41.892 39.000 0.214 0.000 1.194 85 F HN 0.305 nan 8.300 nan 0.000 0.443 86 V N 5.007 125.031 119.914 0.184 0.000 2.417 86 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 86 V C -0.347 175.817 176.094 0.117 0.000 1.024 86 V CA -0.664 61.703 62.300 0.110 0.000 0.861 86 V CB 1.733 33.562 31.823 0.010 0.000 0.985 86 V HN 0.434 nan 8.190 nan 0.000 0.436 87 I N 6.171 126.816 120.570 0.126 0.000 2.306 87 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 87 I C -0.017 176.172 176.117 0.120 0.000 1.036 87 I CA -0.421 60.951 61.300 0.121 0.000 1.221 87 I CB 1.078 39.161 38.000 0.139 0.000 1.385 87 I HN 0.387 nan 8.210 nan 0.000 0.472 88 L N 6.662 127.944 121.223 0.098 0.000 2.319 88 L HA 0.340 4.680 4.340 -0.000 0.000 0.280 88 L C 0.008 176.994 176.870 0.193 0.000 1.099 88 L CA 0.144 55.071 54.840 0.146 0.000 0.828 88 L CB 0.439 42.575 42.059 0.129 0.000 1.150 88 L HN 0.545 nan 8.230 nan 0.000 0.442 89 H N 2.122 121.261 119.070 0.116 0.000 3.079 89 H HA 0.266 4.822 4.556 -0.000 0.000 0.356 89 H C -0.444 174.976 175.328 0.155 0.000 1.221 89 H CA -0.447 55.661 56.048 0.099 0.000 1.185 89 H CB 2.152 31.963 29.762 0.083 0.000 1.882 89 H HN 0.653 nan 8.280 nan 0.000 0.543 90 G N 0.955 109.822 108.800 0.112 0.000 2.491 90 G HA2 0.097 4.057 3.960 -0.000 0.000 0.238 90 G HA3 0.097 4.057 3.960 -0.000 0.000 0.238 90 G C 1.191 176.362 174.900 0.451 0.000 1.277 90 G CA 0.374 45.618 45.100 0.241 0.000 0.851 90 G HN 0.691 nan 8.290 nan 0.000 0.573 91 T N -0.550 114.221 114.554 0.361 0.000 2.821 91 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 91 T C 1.611 176.506 174.700 0.325 0.000 1.046 91 T CA 1.547 63.888 62.100 0.401 0.000 1.139 91 T CB -0.191 68.822 68.868 0.241 0.000 0.871 91 T HN 0.365 nan 8.240 nan 0.000 0.454 92 D N 2.350 122.880 120.400 0.216 0.000 2.170 92 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 92 D C 1.947 178.405 176.300 0.264 0.000 1.004 92 D CA 2.218 56.320 54.000 0.170 0.000 0.860 92 D CB -0.433 40.437 40.800 0.117 0.000 0.931 92 D HN 0.751 nan 8.370 nan 0.000 0.448 93 T N -3.289 111.476 114.554 0.353 0.000 3.288 93 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 93 T C 1.358 176.286 174.700 0.379 0.000 1.008 93 T CA -0.299 62.073 62.100 0.452 0.000 0.929 93 T CB -0.087 68.977 68.868 0.326 0.000 1.152 93 T HN -0.042 nan 8.240 nan 0.000 0.517 94 M N 1.437 121.175 119.600 0.229 0.000 2.106 94 M HA -0.044 4.436 4.480 -0.000 0.000 0.259 94 M C 2.457 178.623 176.300 -0.223 0.000 1.068 94 M CA 2.265 57.428 55.300 -0.228 0.000 1.100 94 M CB -0.389 32.113 32.600 -0.163 0.000 1.351 94 M HN 0.534 nan 8.290 nan 0.000 0.404 95 A N -0.624 122.174 122.820 -0.037 0.000 1.933 95 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 95 A C 1.695 179.165 177.584 -0.189 0.000 1.175 95 A CA 1.466 53.413 52.037 -0.149 0.000 0.628 95 A CB -1.170 17.766 19.000 -0.107 0.000 0.814 95 A HN 0.680 nan 8.150 nan 0.000 0.444 96 Y N 0.233 120.477 120.300 -0.094 0.000 2.163 96 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 96 Y C 2.984 178.593 175.900 -0.484 0.000 1.136 96 Y CA 1.622 59.615 58.100 -0.178 0.000 1.147 96 Y CB -0.969 37.535 38.460 0.073 0.000 0.987 96 Y HN 0.229 nan 8.280 nan 0.000 0.509 97 T N 0.151 114.600 114.554 -0.175 0.000 2.684 97 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 97 T C 2.232 176.723 174.700 -0.349 0.000 1.036 97 T CA 1.481 63.370 62.100 -0.352 0.000 1.148 97 T CB -0.700 68.110 68.868 -0.097 0.000 0.863 97 T HN 0.477 nan 8.240 nan 0.000 0.436 98 A N 1.404 124.049 122.820 -0.292 0.000 1.908 98 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 98 A C 2.614 180.042 177.584 -0.260 0.000 1.181 98 A CA 2.115 54.008 52.037 -0.240 0.000 0.627 98 A CB -0.912 17.951 19.000 -0.227 0.000 0.818 98 A HN 0.467 nan 8.150 nan 0.000 0.445 99 S N 0.092 115.625 115.700 -0.278 0.000 2.356 99 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 99 S C 2.330 176.792 174.600 -0.230 0.000 1.032 99 S CA 1.271 59.322 58.200 -0.249 0.000 1.005 99 S CB -0.591 62.514 63.200 -0.157 0.000 0.867 99 S HN 0.828 nan 8.310 nan 0.000 0.449 100 A N 1.717 124.304 122.820 -0.387 0.000 1.883 100 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 100 A C 2.146 179.640 177.584 -0.150 0.000 1.186 100 A CA 1.314 53.138 52.037 -0.356 0.000 0.624 100 A CB -0.864 17.523 19.000 -1.022 0.000 0.822 100 A HN 0.456 nan 8.150 nan 0.000 0.444 101 L N 0.502 121.609 121.223 -0.192 0.000 2.083 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 101 L C 3.025 179.796 176.870 -0.165 0.000 1.083 101 L CA 1.551 56.325 54.840 -0.111 0.000 0.752 101 L CB -0.624 41.388 42.059 -0.079 0.000 0.899 101 L HN 0.651 nan 8.230 nan 0.000 0.433 102 S N 0.187 115.712 115.700 -0.292 0.000 2.383 102 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 102 S C 1.833 176.133 174.600 -0.501 0.000 1.030 102 S CA 1.170 59.115 58.200 -0.425 0.000 1.002 102 S CB -0.674 62.165 63.200 -0.603 0.000 0.829 102 S HN 0.316 nan 8.310 nan 0.000 0.467 103 F N 1.440 121.228 119.950 -0.270 0.000 2.234 103 F HA 0.334 4.861 4.527 0.000 0.000 0.296 103 F C 2.559 178.030 175.800 -0.548 0.000 1.089 103 F CA 0.761 58.438 58.000 -0.538 0.000 1.343 103 F CB -0.597 38.041 39.000 -0.604 0.000 1.040 103 F HN 0.165 nan 8.300 nan 0.000 0.498 104 M N -0.437 119.128 119.600 -0.059 0.000 2.319 104 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 104 M C 0.213 176.562 176.300 0.082 0.000 1.068 104 M CA 0.978 56.336 55.300 0.097 0.000 1.118 104 M CB -0.194 32.494 32.600 0.147 0.000 1.395 104 M HN -0.106 nan 8.290 nan 0.000 0.435 105 L N 1.450 122.658 121.223 -0.024 0.000 2.260 105 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 105 L C 0.018 176.857 176.870 -0.052 0.000 1.057 105 L CA -0.280 54.516 54.840 -0.073 0.000 0.811 105 L CB 0.516 42.500 42.059 -0.125 0.000 1.184 105 L HN 0.152 nan 8.230 nan 0.000 0.429 106 E N 4.145 124.325 120.200 -0.033 0.000 2.244 106 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 106 E C -0.474 176.076 176.600 -0.084 0.000 0.914 106 E CA -0.671 55.729 56.400 0.000 0.000 0.794 106 E CB 1.165 30.969 29.700 0.175 0.000 1.210 106 E HN 0.589 nan 8.360 nan 0.000 0.414 107 N N 1.474 120.127 118.700 -0.079 0.000 2.758 107 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 107 N C -0.812 174.611 175.510 -0.144 0.000 1.076 107 N CA 0.520 53.508 53.050 -0.104 0.000 0.696 107 N CB -1.450 36.995 38.487 -0.070 0.000 0.979 107 N HN 0.442 nan 8.380 nan 0.000 0.550 108 L N 0.167 121.282 121.223 -0.181 0.000 2.385 108 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 108 L C 1.305 178.132 176.870 -0.071 0.000 1.106 108 L CA 0.491 55.252 54.840 -0.132 0.000 0.856 108 L CB 0.644 42.631 42.059 -0.120 0.000 1.186 108 L HN 0.246 nan 8.230 nan 0.000 0.453 109 G N 4.616 113.499 108.800 0.138 0.000 3.575 109 G HA2 0.243 4.203 3.960 -0.000 0.000 0.273 109 G HA3 0.243 4.203 3.960 -0.000 0.000 0.273 109 G C 0.108 175.120 174.900 0.186 0.000 1.053 109 G CA -0.280 44.907 45.100 0.144 0.000 0.803 109 G HN 0.534 nan 8.290 nan 0.000 0.528 110 K N 0.565 121.118 120.400 0.254 0.000 2.551 110 K HA 0.373 4.693 4.320 -0.000 0.000 0.269 110 K C -3.028 173.738 176.600 0.278 0.000 0.949 110 K CA -1.881 54.563 56.287 0.262 0.000 0.849 110 K CB 3.082 35.798 32.500 0.360 0.000 1.411 110 K HN -0.183 nan 8.250 nan 0.000 0.432 111 P HA 0.067 nan 4.420 nan 0.000 0.268 111 P C -0.747 176.741 177.300 0.312 0.000 1.205 111 P CA -0.249 62.980 63.100 0.215 0.000 0.771 111 P CB 0.745 32.535 31.700 0.149 0.000 0.858 112 V N 5.283 125.333 119.914 0.226 0.000 2.483 112 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 112 V C 0.277 176.459 176.094 0.147 0.000 1.027 112 V CA -0.451 61.986 62.300 0.230 0.000 0.855 112 V CB 1.574 33.486 31.823 0.147 0.000 0.995 112 V HN 0.398 nan 8.190 nan 0.000 0.424 113 I N 5.173 125.833 120.570 0.150 0.000 2.447 113 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 113 I C -0.523 175.656 176.117 0.103 0.000 1.023 113 I CA -0.891 60.479 61.300 0.116 0.000 1.083 113 I CB 2.124 40.190 38.000 0.110 0.000 1.245 113 I HN 0.268 nan 8.210 nan 0.000 0.434 114 V N 4.804 124.759 119.914 0.068 0.000 2.509 114 V HA 0.620 4.740 4.120 -0.000 0.000 0.284 114 V C 0.182 176.329 176.094 0.089 0.000 1.047 114 V CA -0.098 62.228 62.300 0.043 0.000 0.952 114 V CB 1.463 33.243 31.823 -0.071 0.000 0.988 114 V HN 0.859 nan 8.190 nan 0.000 0.469 115 T N 2.047 116.687 114.554 0.143 0.000 2.739 115 T HA 0.817 5.167 4.350 -0.000 0.000 0.303 115 T C -0.168 174.703 174.700 0.285 0.000 1.389 115 T CA 0.399 62.648 62.100 0.249 0.000 1.001 115 T CB 1.861 70.868 68.868 0.233 0.000 1.436 115 T HN 1.180 nan 8.240 nan 0.000 0.500 116 G N 0.984 110.015 108.800 0.384 0.000 2.512 116 G HA2 0.598 4.558 3.960 -0.000 0.000 0.186 116 G HA3 0.598 4.558 3.960 -0.000 0.000 0.186 116 G C -1.123 173.981 174.900 0.340 0.000 1.189 116 G CA 0.327 45.642 45.100 0.359 0.000 0.994 116 G HN 1.689 nan 8.290 nan 0.000 0.506 117 S N -1.550 114.416 115.700 0.444 0.000 2.565 117 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 117 S C -0.057 174.841 174.600 0.497 0.000 1.153 117 S CA -0.381 58.054 58.200 0.392 0.000 0.835 117 S CB 2.108 65.431 63.200 0.205 0.000 1.122 117 S HN 0.471 nan 8.310 nan 0.000 0.462 118 Q N 0.382 120.490 119.800 0.513 0.000 2.269 118 Q HA 0.337 4.677 4.340 -0.000 0.000 0.201 118 Q C 0.010 176.133 176.000 0.205 0.000 0.946 118 Q CA 0.961 56.956 55.803 0.321 0.000 0.877 118 Q CB 0.035 28.909 28.738 0.226 0.000 0.963 118 Q HN 0.727 nan 8.270 nan 0.000 0.472 119 I N 1.608 122.332 120.570 0.256 0.000 2.436 119 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 119 I C -2.418 173.801 176.117 0.170 0.000 1.010 119 I CA -2.543 58.876 61.300 0.199 0.000 1.098 119 I CB 2.180 40.331 38.000 0.251 0.000 1.266 119 I HN -0.227 nan 8.210 nan 0.000 0.434 120 P HA -0.048 nan 4.420 nan 0.000 0.265 120 P C 0.688 178.050 177.300 0.103 0.000 1.187 120 P CA -0.109 63.060 63.100 0.116 0.000 0.766 120 P CB 0.649 32.408 31.700 0.099 0.000 0.820 121 L N 4.401 125.675 121.223 0.086 0.000 2.089 121 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 121 L C 2.127 179.039 176.870 0.071 0.000 1.079 121 L CA 2.466 57.342 54.840 0.060 0.000 0.758 121 L CB -1.231 40.836 42.059 0.013 0.000 0.891 121 L HN 0.454 nan 8.230 nan 0.000 0.433 122 A N -1.643 121.238 122.820 0.102 0.000 1.897 122 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 122 A C 1.285 178.924 177.584 0.091 0.000 1.181 122 A CA 0.553 52.663 52.037 0.122 0.000 0.620 122 A CB -0.418 18.686 19.000 0.173 0.000 0.821 122 A HN 0.396 nan 8.150 nan 0.000 0.443 123 E N -0.919 119.332 120.200 0.085 0.000 2.410 123 E HA 0.362 4.712 4.350 -0.000 0.000 0.255 123 E C -0.320 176.324 176.600 0.074 0.000 1.194 123 E CA -0.363 56.083 56.400 0.076 0.000 0.955 123 E CB 0.242 29.991 29.700 0.081 0.000 0.988 123 E HN 0.258 nan 8.360 nan 0.000 0.461 124 L N 1.787 123.052 121.223 0.070 0.000 2.395 124 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 124 L C 0.372 177.293 176.870 0.086 0.000 1.133 124 L CA 0.612 55.491 54.840 0.065 0.000 0.812 124 L CB 0.186 42.278 42.059 0.055 0.000 1.125 124 L HN 0.593 nan 8.230 nan 0.000 0.452 125 R N 0.865 121.408 120.500 0.073 0.000 3.951 125 R HA -0.171 4.169 4.340 -0.000 0.000 0.352 125 R C 0.382 176.748 176.300 0.110 0.000 1.178 125 R CA 0.777 56.928 56.100 0.085 0.000 0.949 125 R CB -2.310 28.078 30.300 0.146 0.000 1.452 125 R HN 0.660 nan 8.270 nan 0.000 0.540 126 S N 1.412 117.170 115.700 0.096 0.000 2.558 126 S HA -0.029 4.441 4.470 -0.000 0.000 0.293 126 S C 1.238 175.854 174.600 0.027 0.000 1.292 126 S CA 0.321 58.587 58.200 0.110 0.000 1.063 126 S CB 0.481 63.732 63.200 0.085 0.000 0.831 126 S HN 0.342 nan 8.310 nan 0.000 0.499 127 D N 3.434 123.876 120.400 0.070 0.000 2.349 127 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 127 D C 1.604 177.881 176.300 -0.038 0.000 1.063 127 D CA 0.476 54.438 54.000 -0.064 0.000 0.847 127 D CB -0.681 40.104 40.800 -0.025 0.000 0.933 127 D HN 0.609 nan 8.370 nan 0.000 0.513 128 G N 1.289 110.105 108.800 0.027 0.000 2.421 128 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 128 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 128 G C 1.604 176.525 174.900 0.035 0.000 1.171 128 G CA 0.629 45.746 45.100 0.028 0.000 0.775 128 G HN 0.270 nan 8.290 nan 0.000 0.543 129 Q N -0.565 119.273 119.800 0.063 0.000 2.045 129 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 129 Q C 2.465 178.496 176.000 0.051 0.000 0.991 129 Q CA 1.464 57.364 55.803 0.162 0.000 0.851 129 Q CB -0.243 28.569 28.738 0.123 0.000 0.911 129 Q HN 0.465 nan 8.270 nan 0.000 0.418 130 I N 0.923 121.463 120.570 -0.050 0.000 2.353 130 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 130 I C 1.410 177.475 176.117 -0.087 0.000 1.119 130 I CA 1.136 62.370 61.300 -0.109 0.000 1.417 130 I CB -0.274 37.655 38.000 -0.119 0.000 1.078 130 I HN 0.124 nan 8.210 nan 0.000 0.421 131 N N 0.267 118.929 118.700 -0.063 0.000 2.120 131 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 131 N C 1.801 177.273 175.510 -0.064 0.000 1.024 131 N CA 1.377 54.416 53.050 -0.018 0.000 0.852 131 N CB -0.511 37.894 38.487 -0.136 0.000 1.003 131 N HN 0.330 nan 8.380 nan 0.000 0.424 132 L N 0.889 122.093 121.223 -0.032 0.000 2.072 132 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 132 L C 1.958 178.791 176.870 -0.062 0.000 1.079 132 L CA 1.101 55.924 54.840 -0.027 0.000 0.752 132 L CB -0.720 41.344 42.059 0.008 0.000 0.906 132 L HN 0.103 nan 8.230 nan 0.000 0.436 133 L N 0.058 121.220 121.223 -0.100 0.000 2.012 133 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 133 L C 2.226 178.911 176.870 -0.307 0.000 1.073 133 L CA 1.912 56.527 54.840 -0.375 0.000 0.748 133 L CB -1.361 40.309 42.059 -0.647 0.000 0.891 133 L HN 0.445 nan 8.230 nan 0.000 0.431 134 N N 0.355 118.837 118.700 -0.363 0.000 2.142 134 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 134 N C 1.860 176.960 175.510 -0.684 0.000 1.023 134 N CA 1.604 54.334 53.050 -0.534 0.000 0.852 134 N CB -0.204 37.819 38.487 -0.775 0.000 0.998 134 N HN 0.450 nan 8.380 nan 0.000 0.424 135 A N 1.479 123.893 122.820 -0.677 0.000 1.883 135 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 135 A C 2.430 179.883 177.584 -0.219 0.000 1.186 135 A CA 1.019 52.791 52.037 -0.442 0.000 0.624 135 A CB -0.826 18.050 19.000 -0.206 0.000 0.822 135 A HN 0.216 nan 8.150 nan 0.000 0.444 136 L N -2.384 118.732 121.223 -0.178 0.000 2.017 136 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 136 L C 2.619 179.451 176.870 -0.064 0.000 1.073 136 L CA 1.992 56.762 54.840 -0.117 0.000 0.745 136 L CB -0.674 41.288 42.059 -0.161 0.000 0.894 136 L HN 0.578 nan 8.230 nan 0.000 0.432 137 Y N 0.029 120.226 120.300 -0.172 0.000 2.181 137 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 137 Y C 2.381 178.263 175.900 -0.029 0.000 1.146 137 Y CA 1.561 59.597 58.100 -0.105 0.000 1.164 137 Y CB -0.191 38.189 38.460 -0.134 0.000 0.982 137 Y HN -0.160 nan 8.280 nan 0.000 0.515 138 V N 0.124 120.027 119.914 -0.018 0.000 2.307 138 V HA -0.325 3.794 4.120 -0.000 0.000 0.245 138 V C 2.662 178.767 176.094 0.018 0.000 1.045 138 V CA 1.796 64.117 62.300 0.035 0.000 1.024 138 V CB -1.552 30.249 31.823 -0.036 0.000 0.651 138 V HN 0.544 nan 8.190 nan 0.000 0.449 139 A N 0.039 122.843 122.820 -0.026 0.000 1.917 139 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 139 A C 2.380 179.936 177.584 -0.048 0.000 1.182 139 A CA 2.418 54.451 52.037 -0.007 0.000 0.633 139 A CB -0.798 18.200 19.000 -0.004 0.000 0.819 139 A HN 0.612 nan 8.150 nan 0.000 0.448 140 A N -0.829 121.923 122.820 -0.113 0.000 1.968 140 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 140 A C 1.821 179.269 177.584 -0.227 0.000 1.169 140 A CA 1.534 53.475 52.037 -0.159 0.000 0.638 140 A CB -0.274 18.617 19.000 -0.182 0.000 0.812 140 A HN 0.602 nan 8.150 nan 0.000 0.446 141 N N -2.658 115.862 118.700 -0.300 0.000 2.210 141 N HA 0.131 4.871 4.740 -0.000 0.000 0.203 141 N C -1.001 174.146 175.510 -0.604 0.000 1.175 141 N CA 0.291 53.062 53.050 -0.466 0.000 0.894 141 N CB 0.740 38.820 38.487 -0.679 0.000 1.041 141 N HN 0.483 nan 8.380 nan 0.000 0.506 142 Y N 0.687 120.922 120.300 -0.109 0.000 2.490 142 Y HA 0.351 4.901 4.550 -0.000 0.000 0.346 142 Y C -2.406 173.486 175.900 -0.013 0.000 1.023 142 Y CA -1.580 56.496 58.100 -0.040 0.000 1.142 142 Y CB 1.448 39.900 38.460 -0.014 0.000 1.126 142 Y HN -0.092 nan 8.280 nan 0.000 0.647 143 P HA 0.149 nan 4.420 nan 0.000 0.226 143 P C -0.057 177.302 177.300 0.099 0.000 1.783 143 P CA 0.220 63.359 63.100 0.065 0.000 0.980 143 P CB -0.344 31.368 31.700 0.020 0.000 1.967 144 I N 0.877 121.520 120.570 0.122 0.000 2.664 144 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 144 I C 0.949 177.150 176.117 0.141 0.000 1.154 144 I CA 0.428 61.804 61.300 0.126 0.000 1.402 144 I CB -0.137 37.931 38.000 0.113 0.000 1.395 144 I HN 0.111 nan 8.210 nan 0.000 0.545 145 N N 7.759 126.567 118.700 0.180 0.000 3.193 145 N HA 0.096 4.836 4.740 -0.000 0.000 0.312 145 N C -0.545 175.070 175.510 0.175 0.000 1.261 145 N CA -0.019 53.131 53.050 0.166 0.000 1.208 145 N CB 0.181 38.748 38.487 0.133 0.000 1.471 145 N HN 0.645 nan 8.380 nan 0.000 0.548 146 E N -0.382 119.895 120.200 0.129 0.000 2.449 146 E HA 0.283 4.633 4.350 -0.000 0.000 0.278 146 E C -0.867 175.758 176.600 0.042 0.000 0.992 146 E CA -0.904 55.543 56.400 0.079 0.000 0.807 146 E CB 1.959 31.702 29.700 0.071 0.000 1.350 146 E HN -0.111 nan 8.360 nan 0.000 0.462 147 V N 2.119 122.024 119.914 -0.016 0.000 2.415 147 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 147 V C 0.287 176.367 176.094 -0.023 0.000 1.042 147 V CA 0.175 62.458 62.300 -0.027 0.000 1.000 147 V CB -0.051 31.719 31.823 -0.089 0.000 1.015 147 V HN 0.765 nan 8.190 nan 0.000 0.478 148 T N 3.232 117.799 114.554 0.021 0.000 2.940 148 T HA 0.796 5.146 4.350 -0.000 0.000 0.288 148 T C -0.742 173.980 174.700 0.038 0.000 1.045 148 T CA -0.855 61.268 62.100 0.037 0.000 1.018 148 T CB 2.126 71.040 68.868 0.077 0.000 1.151 148 T HN 0.416 nan 8.240 nan 0.000 0.529 149 L N 1.288 122.548 121.223 0.061 0.000 2.376 149 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 149 L C -1.645 175.329 176.870 0.173 0.000 0.987 149 L CA -1.128 53.740 54.840 0.046 0.000 0.828 149 L CB 1.361 43.350 42.059 -0.115 0.000 1.249 149 L HN 0.792 nan 8.230 nan 0.000 0.409 150 F N 5.458 125.458 119.950 0.082 0.000 2.404 150 F HA 0.586 5.113 4.527 -0.000 0.000 0.354 150 F C -1.258 174.704 175.800 0.270 0.000 1.122 150 F CA -0.234 57.829 58.000 0.105 0.000 1.080 150 F CB 0.987 40.006 39.000 0.032 0.000 1.131 150 F HN 0.358 nan 8.300 nan 0.000 0.471 151 F N 5.749 125.511 119.950 -0.315 0.000 2.604 151 F HA 0.226 4.753 4.527 -0.000 0.000 0.316 151 F C 0.112 175.821 175.800 -0.152 0.000 1.136 151 F CA -0.934 57.067 58.000 0.001 0.000 0.989 151 F CB 1.266 40.457 39.000 0.318 0.000 1.258 151 F HN 0.632 nan 8.300 nan 0.000 0.451 152 N N 4.883 123.531 118.700 -0.086 0.000 2.727 152 N HA -0.259 4.481 4.740 -0.000 0.000 0.251 152 N C -0.399 175.043 175.510 -0.112 0.000 1.040 152 N CA 0.986 54.040 53.050 0.006 0.000 0.712 152 N CB -0.559 38.074 38.487 0.244 0.000 0.912 152 N HN 0.930 nan 8.380 nan 0.000 0.545 153 N N -2.058 116.505 118.700 -0.228 0.000 2.800 153 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 153 N C -0.618 174.648 175.510 -0.407 0.000 1.078 153 N CA 1.492 54.437 53.050 -0.175 0.000 0.804 153 N CB -0.704 37.756 38.487 -0.044 0.000 1.135 153 N HN 0.615 nan 8.380 nan 0.000 0.565 154 R N 0.024 120.042 120.500 -0.802 0.000 2.686 154 R HA 0.632 4.972 4.340 -0.000 0.000 0.286 154 R C -0.579 175.060 176.300 -1.102 0.000 0.969 154 R CA -0.609 55.002 56.100 -0.816 0.000 0.898 154 R CB 1.697 31.489 30.300 -0.846 0.000 1.183 154 R HN 0.102 nan 8.270 nan 0.000 0.456 155 L N 3.044 123.862 121.223 -0.676 0.000 2.287 155 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 155 L C -1.537 175.094 176.870 -0.399 0.000 1.022 155 L CA -0.277 54.356 54.840 -0.346 0.000 0.814 155 L CB 0.586 42.662 42.059 0.028 0.000 1.217 155 L HN 0.524 nan 8.230 nan 0.000 0.420 156 Y N 3.080 123.356 120.300 -0.040 0.000 2.487 156 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 156 Y C 0.220 176.096 175.900 -0.041 0.000 1.076 156 Y CA -0.841 57.234 58.100 -0.043 0.000 1.115 156 Y CB 1.054 39.480 38.460 -0.057 0.000 1.235 156 Y HN 0.501 nan 8.280 nan 0.000 0.468 157 R N 1.016 121.590 120.500 0.124 0.000 2.446 157 R HA 0.067 4.407 4.340 -0.000 0.000 0.314 157 R C 1.223 177.519 176.300 -0.006 0.000 1.003 157 R CA 0.713 56.834 56.100 0.034 0.000 1.018 157 R CB 0.089 30.392 30.300 0.005 0.000 0.945 157 R HN 1.065 nan 8.270 nan 0.000 0.419 158 G N 4.282 113.050 108.800 -0.052 0.000 2.476 158 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.218 158 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.218 158 G C 0.922 175.728 174.900 -0.155 0.000 1.164 158 G CA 1.103 46.135 45.100 -0.113 0.000 0.768 158 G HN 0.922 nan 8.290 nan 0.000 0.560 159 N N -0.542 118.051 118.700 -0.178 0.000 2.515 159 N HA 0.040 4.780 4.740 -0.000 0.000 0.191 159 N C 1.322 176.766 175.510 -0.111 0.000 1.182 159 N CA -0.181 52.760 53.050 -0.181 0.000 0.879 159 N CB 0.080 38.379 38.487 -0.314 0.000 0.984 159 N HN 0.121 nan 8.380 nan 0.000 0.453 160 R N 0.915 121.358 120.500 -0.096 0.000 2.397 160 R HA 0.076 4.416 4.340 -0.000 0.000 0.241 160 R C 0.504 176.735 176.300 -0.115 0.000 0.914 160 R CA 0.247 56.301 56.100 -0.077 0.000 1.071 160 R CB 0.453 30.730 30.300 -0.039 0.000 1.116 160 R HN 0.354 nan 8.270 nan 0.000 0.524 161 T N -1.643 112.822 114.554 -0.148 0.000 2.918 161 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 161 T C 0.186 174.791 174.700 -0.158 0.000 1.001 161 T CA -0.403 61.584 62.100 -0.188 0.000 1.041 161 T CB 2.530 71.270 68.868 -0.212 0.000 1.028 161 T HN -0.087 nan 8.240 nan 0.000 0.511 162 T N 0.053 114.529 114.554 -0.130 0.000 2.900 162 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 162 T C -1.082 173.563 174.700 -0.091 0.000 1.142 162 T CA -0.928 61.103 62.100 -0.114 0.000 1.007 162 T CB 1.560 70.323 68.868 -0.174 0.000 1.156 162 T HN 0.859 nan 8.240 nan 0.000 0.490 163 K N 2.924 123.219 120.400 -0.174 0.000 2.294 163 K HA 0.524 4.844 4.320 -0.000 0.000 0.288 163 K C 0.882 177.203 176.600 -0.466 0.000 1.072 163 K CA 0.072 55.981 56.287 -0.629 0.000 0.960 163 K CB -0.045 32.066 32.500 -0.648 0.000 1.043 163 K HN 0.601 nan 8.250 nan 0.000 0.455 164 A N 4.689 127.171 122.820 -0.564 0.000 2.095 164 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 164 A C -0.064 177.069 177.584 -0.752 0.000 1.162 164 A CA 0.430 52.067 52.037 -0.667 0.000 0.753 164 A CB 0.115 18.603 19.000 -0.853 0.000 0.840 164 A HN 0.725 nan 8.150 nan 0.000 0.468 165 H N -1.115 117.811 119.070 -0.240 0.000 2.991 165 H HA 0.526 5.082 4.556 0.000 0.000 0.304 165 H C 0.880 176.083 175.328 -0.207 0.000 1.040 165 H CA -0.132 55.809 56.048 -0.177 0.000 1.410 165 H CB 1.248 30.932 29.762 -0.131 0.000 1.529 165 H HN 0.219 nan 8.280 nan 0.000 0.509 166 A N 2.091 124.868 122.820 -0.072 0.000 1.969 166 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 166 A C 1.394 178.921 177.584 -0.095 0.000 1.169 166 A CA 1.371 53.346 52.037 -0.104 0.000 0.635 166 A CB 0.165 19.121 19.000 -0.072 0.000 0.810 166 A HN 0.577 nan 8.150 nan 0.000 0.445 167 D N -0.995 119.358 120.400 -0.078 0.000 2.407 167 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 167 D C 0.916 177.110 176.300 -0.176 0.000 1.083 167 D CA 0.457 54.388 54.000 -0.115 0.000 0.844 167 D CB 0.334 41.080 40.800 -0.090 0.000 0.967 167 D HN 0.371 nan 8.370 nan 0.000 0.506 168 G N 0.014 108.747 108.800 -0.112 0.000 2.476 168 G HA2 0.232 4.192 3.960 -0.000 0.000 0.269 168 G HA3 0.232 4.192 3.960 -0.000 0.000 0.269 168 G C 0.333 175.195 174.900 -0.064 0.000 1.195 168 G CA -0.478 44.560 45.100 -0.103 0.000 0.843 168 G HN -0.116 nan 8.290 nan 0.000 0.545 169 F N 0.218 120.247 119.950 0.131 0.000 2.234 169 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 169 F C 2.106 178.116 175.800 0.349 0.000 1.087 169 F CA 1.087 59.226 58.000 0.232 0.000 1.340 169 F CB 0.051 39.134 39.000 0.138 0.000 1.031 169 F HN 0.443 nan 8.300 nan 0.000 0.500 170 D N 0.291 120.921 120.400 0.383 0.000 2.977 170 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 170 D C 1.516 177.974 176.300 0.263 0.000 1.206 170 D CA 0.491 54.696 54.000 0.341 0.000 0.902 170 D CB -0.425 40.499 40.800 0.207 0.000 1.131 170 D HN 0.217 nan 8.370 nan 0.000 0.447 171 A N 0.058 122.962 122.820 0.140 0.000 1.978 171 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 171 A C 0.536 177.719 177.584 -0.669 0.000 1.170 171 A CA 0.564 52.389 52.037 -0.353 0.000 0.636 171 A CB -0.446 18.112 19.000 -0.737 0.000 0.810 171 A HN 0.318 nan 8.150 nan 0.000 0.448 172 F N -1.157 118.652 119.950 -0.235 0.000 2.421 172 F HA 0.645 5.172 4.527 -0.000 0.000 0.337 172 F C 0.499 176.062 175.800 -0.395 0.000 1.105 172 F CA -0.295 57.494 58.000 -0.351 0.000 1.049 172 F CB 1.601 40.356 39.000 -0.408 0.000 1.139 172 F HN 0.178 nan 8.300 nan 0.000 0.479 173 A N 1.220 123.851 122.820 -0.314 0.000 2.387 173 A HA 0.727 5.047 4.320 -0.000 0.000 0.303 173 A C -0.651 176.655 177.584 -0.464 0.000 1.145 173 A CA -0.650 51.160 52.037 -0.378 0.000 0.801 173 A CB 1.575 20.454 19.000 -0.203 0.000 1.342 173 A HN 0.573 nan 8.150 nan 0.000 0.440 174 S N 0.668 116.159 115.700 -0.348 0.000 2.112 174 S HA 0.475 4.945 4.470 -0.000 0.000 0.151 174 S C -2.107 172.452 174.600 -0.067 0.000 1.723 174 S CA -1.217 56.871 58.200 -0.187 0.000 1.263 174 S CB 0.274 63.443 63.200 -0.052 0.000 1.194 174 S HN 0.401 nan 8.310 nan 0.000 0.419 175 P HA 0.039 nan 4.420 nan 0.000 0.220 175 P C 0.534 177.824 177.300 -0.017 0.000 1.148 175 P CA 0.953 64.028 63.100 -0.042 0.000 0.803 175 P CB 0.106 31.773 31.700 -0.056 0.000 0.782 176 N N -1.200 117.489 118.700 -0.018 0.000 2.187 176 N HA 0.190 4.930 4.740 -0.000 0.000 0.212 176 N C -0.223 175.290 175.510 0.004 0.000 1.152 176 N CA 0.002 53.049 53.050 -0.006 0.000 0.872 176 N CB 0.852 39.333 38.487 -0.010 0.000 1.025 176 N HN 0.140 nan 8.380 nan 0.000 0.514 177 L N 0.619 121.851 121.223 0.014 0.000 2.526 177 L HA 0.513 4.853 4.340 -0.000 0.000 0.263 177 L C -2.705 174.198 176.870 0.055 0.000 0.943 177 L CA -1.499 53.357 54.840 0.027 0.000 0.859 177 L CB 2.371 44.444 42.059 0.022 0.000 1.313 177 L HN -0.200 nan 8.230 nan 0.000 0.406 178 P HA 0.269 nan 4.420 nan 0.000 0.271 178 P C -2.617 174.731 177.300 0.081 0.000 1.244 178 P CA -0.784 62.354 63.100 0.062 0.000 0.793 178 P CB -0.261 31.459 31.700 0.032 0.000 0.984 179 P HA 0.076 nan 4.420 nan 0.000 0.270 179 P C 0.595 177.868 177.300 -0.044 0.000 1.223 179 P CA 0.228 63.309 63.100 -0.031 0.000 0.785 179 P CB 0.306 31.891 31.700 -0.192 0.000 0.923 180 L N 0.238 121.421 121.223 -0.066 0.000 2.341 180 L HA 0.207 4.547 4.340 -0.000 0.000 0.214 180 L C 1.090 177.927 176.870 -0.055 0.000 1.115 180 L CA 0.739 55.557 54.840 -0.035 0.000 0.820 180 L CB -0.163 41.892 42.059 -0.007 0.000 0.944 180 L HN 0.305 nan 8.230 nan 0.000 0.452 181 L N -0.623 120.536 121.223 -0.107 0.000 2.591 181 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 181 L C -1.813 174.966 176.870 -0.152 0.000 0.935 181 L CA -0.511 54.259 54.840 -0.117 0.000 0.873 181 L CB 2.558 44.549 42.059 -0.112 0.000 1.397 181 L HN -0.080 nan 8.230 nan 0.000 0.414 182 E N 2.872 122.999 120.200 -0.122 0.000 2.248 182 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 182 E C -1.120 175.439 176.600 -0.068 0.000 0.877 182 E CA -0.902 55.431 56.400 -0.113 0.000 0.759 182 E CB 2.387 32.032 29.700 -0.091 0.000 1.182 182 E HN 0.683 nan 8.360 nan 0.000 0.418 183 A N 2.007 124.806 122.820 -0.034 0.000 2.276 183 A HA 0.778 5.098 4.320 -0.000 0.000 0.316 183 A C 0.055 177.626 177.584 -0.021 0.000 1.229 183 A CA 0.043 52.080 52.037 -0.001 0.000 0.851 183 A CB 1.091 20.146 19.000 0.091 0.000 1.165 183 A HN 0.694 nan 8.150 nan 0.000 0.513 184 G N 0.372 109.153 108.800 -0.031 0.000 3.253 184 G HA2 0.426 4.386 3.960 -0.000 0.000 0.175 184 G HA3 0.426 4.386 3.960 -0.000 0.000 0.175 184 G C 0.817 175.653 174.900 -0.106 0.000 1.098 184 G CA -0.244 44.823 45.100 -0.055 0.000 0.790 184 G HN 0.485 nan 8.290 nan 0.000 0.648 185 I N 0.828 121.297 120.570 -0.168 0.000 2.194 185 I HA -0.069 4.101 4.170 -0.000 0.000 0.246 185 I C 0.607 176.453 176.117 -0.451 0.000 1.093 185 I CA 1.069 62.167 61.300 -0.337 0.000 1.355 185 I CB -0.276 37.467 38.000 -0.428 0.000 1.046 185 I HN 0.183 nan 8.210 nan 0.000 0.413 186 H N -0.048 119.014 119.070 -0.014 0.000 2.621 186 H HA 0.487 5.043 4.556 -0.000 0.000 0.360 186 H C -0.426 174.896 175.328 -0.011 0.000 1.163 186 H CA -0.897 55.154 56.048 0.005 0.000 1.194 186 H CB 1.988 31.760 29.762 0.017 0.000 1.649 186 H HN -0.069 nan 8.280 nan 0.000 0.532 187 I N 2.003 122.651 120.570 0.129 0.000 2.312 187 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 187 I C 0.645 176.725 176.117 -0.062 0.000 1.031 187 I CA -0.042 61.231 61.300 -0.045 0.000 1.293 187 I CB 0.537 38.413 38.000 -0.207 0.000 1.403 187 I HN 0.163 nan 8.210 nan 0.000 0.484 188 R N 5.712 126.167 120.500 -0.075 0.000 2.310 188 R HA 0.608 4.948 4.340 -0.000 0.000 0.324 188 R C -0.200 176.052 176.300 -0.081 0.000 0.955 188 R CA -0.595 55.481 56.100 -0.040 0.000 0.830 188 R CB 0.853 31.150 30.300 -0.005 0.000 1.154 188 R HN 0.717 nan 8.270 nan 0.000 0.458 189 R N 4.949 125.422 120.500 -0.044 0.000 2.298 189 R HA 0.329 4.669 4.340 -0.000 0.000 0.310 189 R C -0.291 176.007 176.300 -0.003 0.000 1.068 189 R CA -0.129 55.960 56.100 -0.018 0.000 0.957 189 R CB -0.023 30.316 30.300 0.065 0.000 1.003 189 R HN 0.566 nan 8.270 nan 0.000 0.454 190 L N 1.852 123.067 121.223 -0.013 0.000 2.387 190 L HA 0.371 4.711 4.340 -0.000 0.000 0.266 190 L C 1.142 178.013 176.870 0.001 0.000 1.059 190 L CA -1.012 53.824 54.840 -0.008 0.000 0.801 190 L CB 1.588 43.636 42.059 -0.017 0.000 1.223 190 L HN 0.967 nan 8.230 nan 0.000 0.456 191 N N -0.471 118.230 118.700 0.002 0.000 2.362 191 N HA -0.032 4.708 4.740 -0.000 0.000 0.211 191 N C -0.159 175.351 175.510 -0.000 0.000 1.170 191 N CA -0.291 52.761 53.050 0.003 0.000 0.828 191 N CB -0.321 38.168 38.487 0.004 0.000 1.034 191 N HN 0.518 nan 8.380 nan 0.000 0.475 192 T N 3.750 118.304 114.554 -0.001 0.000 2.866 192 T HA 0.065 4.415 4.350 -0.000 0.000 0.293 192 T C -2.091 172.603 174.700 -0.010 0.000 1.005 192 T CA -0.474 61.625 62.100 -0.002 0.000 1.162 192 T CB 0.516 69.385 68.868 0.001 0.000 0.968 192 T HN 0.354 nan 8.240 nan 0.000 0.530 193 P HA 0.257 nan 4.420 nan 0.000 0.271 193 P C -2.398 174.877 177.300 -0.042 0.000 1.218 193 P CA -1.348 61.737 63.100 -0.024 0.000 0.780 193 P CB -0.222 31.466 31.700 -0.019 0.000 0.901 194 P HA 0.278 nan 4.420 nan 0.000 0.276 194 P C -0.555 176.665 177.300 -0.133 0.000 1.244 194 P CA -0.415 62.611 63.100 -0.124 0.000 0.801 194 P CB 0.716 32.308 31.700 -0.179 0.000 1.006 195 A N 2.994 125.716 122.820 -0.163 0.000 2.313 195 A HA 0.528 4.848 4.320 -0.000 0.000 0.261 195 A C -2.114 175.400 177.584 -0.117 0.000 1.090 195 A CA -1.306 50.671 52.037 -0.099 0.000 0.807 195 A CB -1.428 17.549 19.000 -0.039 0.000 1.055 195 A HN 0.429 nan 8.150 nan 0.000 0.492 196 P HA 0.222 nan 4.420 nan 0.000 0.268 196 P C -0.793 176.634 177.300 0.212 0.000 1.205 196 P CA 0.588 63.720 63.100 0.054 0.000 0.771 196 P CB 0.230 31.966 31.700 0.060 0.000 0.858 197 H N 0.522 119.601 119.070 0.014 0.000 2.689 197 H HA 0.435 4.991 4.556 -0.000 0.000 0.346 197 H C 0.584 175.927 175.328 0.025 0.000 1.037 197 H CA -0.991 55.067 56.048 0.017 0.000 1.234 197 H CB 1.891 31.665 29.762 0.020 0.000 1.572 197 H HN 0.545 nan 8.280 nan 0.000 0.524 198 G N 1.540 110.379 108.800 0.065 0.000 2.509 198 G HA2 0.365 4.325 3.960 -0.000 0.000 0.269 198 G HA3 0.365 4.325 3.960 -0.000 0.000 0.269 198 G C -0.626 174.286 174.900 0.019 0.000 1.416 198 G CA -0.428 44.696 45.100 0.040 0.000 1.052 198 G HN 0.676 nan 8.290 nan 0.000 0.542 199 E N -1.611 118.600 120.200 0.018 0.000 2.363 199 E HA 0.546 4.896 4.350 -0.000 0.000 0.281 199 E C -0.074 176.536 176.600 0.018 0.000 0.953 199 E CA -0.158 56.254 56.400 0.020 0.000 0.778 199 E CB 1.128 30.848 29.700 0.033 0.000 1.220 199 E HN 1.993 nan 8.360 nan 0.000 0.431 200 G N 1.822 110.636 108.800 0.024 0.000 2.428 200 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.202 200 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.202 200 G C -0.897 174.022 174.900 0.032 0.000 1.247 200 G CA -0.534 44.582 45.100 0.027 0.000 1.020 200 G HN 0.523 nan 8.290 nan 0.000 0.529 201 E N 0.093 120.307 120.200 0.024 0.000 2.390 201 E HA 0.299 4.649 4.350 -0.000 0.000 0.261 201 E C 0.816 177.372 176.600 -0.072 0.000 1.076 201 E CA -0.531 55.883 56.400 0.024 0.000 0.905 201 E CB 1.104 30.820 29.700 0.028 0.000 0.984 201 E HN 0.509 nan 8.360 nan 0.000 0.427 202 L N 3.546 124.650 121.223 -0.199 0.000 2.525 202 L HA 0.054 4.394 4.340 -0.000 0.000 0.278 202 L C -0.112 176.602 176.870 -0.260 0.000 1.218 202 L CA 0.567 55.170 54.840 -0.395 0.000 0.878 202 L CB 0.177 41.679 42.059 -0.927 0.000 1.127 202 L HN 0.398 nan 8.230 nan 0.000 0.492 203 I N 4.922 125.352 120.570 -0.234 0.000 2.436 203 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 203 I C -0.450 175.507 176.117 -0.266 0.000 1.010 203 I CA -0.720 60.438 61.300 -0.238 0.000 1.098 203 I CB 2.102 39.947 38.000 -0.258 0.000 1.266 203 I HN 0.205 nan 8.210 nan 0.000 0.434 204 V N 5.630 125.411 119.914 -0.221 0.000 2.383 204 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 204 V C 0.039 176.047 176.094 -0.143 0.000 1.036 204 V CA -0.603 61.618 62.300 -0.132 0.000 0.889 204 V CB 0.840 32.629 31.823 -0.057 0.000 0.985 204 V HN 0.539 nan 8.190 nan 0.000 0.459 205 H N 6.606 125.740 119.070 0.107 0.000 2.846 205 H HA 0.283 4.839 4.556 -0.000 0.000 0.278 205 H C -2.208 173.236 175.328 0.194 0.000 1.117 205 H CA -1.705 54.459 56.048 0.193 0.000 1.406 205 H CB 1.294 31.300 29.762 0.407 0.000 1.445 205 H HN 0.475 nan 8.280 nan 0.000 0.469 206 P HA 0.184 nan 4.420 nan 0.000 0.276 206 P C 0.340 177.765 177.300 0.208 0.000 1.261 206 P CA -0.449 62.762 63.100 0.185 0.000 0.800 206 P CB 1.487 33.258 31.700 0.119 0.000 1.066 207 I N -3.323 117.359 120.570 0.187 0.000 2.846 207 I HA 0.761 4.931 4.170 -0.000 0.000 0.307 207 I C -0.786 175.404 176.117 0.121 0.000 1.053 207 I CA -0.709 60.703 61.300 0.186 0.000 1.050 207 I CB 2.486 40.644 38.000 0.264 0.000 1.239 207 I HN 0.200 nan 8.210 nan 0.000 0.439 208 T N 3.123 117.745 114.554 0.113 0.000 2.896 208 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 208 T C -2.783 171.972 174.700 0.091 0.000 1.108 208 T CA -1.518 60.626 62.100 0.073 0.000 1.004 208 T CB 1.959 70.858 68.868 0.050 0.000 1.159 208 T HN 0.539 nan 8.240 nan 0.000 0.499 209 P HA 0.194 nan 4.420 nan 0.000 0.264 209 P C -1.156 176.182 177.300 0.063 0.000 1.183 209 P CA 0.021 63.164 63.100 0.073 0.000 0.763 209 P CB 0.299 32.013 31.700 0.024 0.000 0.807 210 Q N 3.333 123.174 119.800 0.068 0.000 2.275 210 Q HA 0.317 4.657 4.340 -0.000 0.000 0.266 210 Q C -2.536 173.420 176.000 -0.074 0.000 1.002 210 Q CA -1.971 53.788 55.803 -0.075 0.000 0.761 210 Q CB 1.922 30.502 28.738 -0.263 0.000 1.255 210 Q HN 0.337 nan 8.270 nan 0.000 0.446 211 P HA 0.347 nan 4.420 nan 0.000 0.280 211 P C -0.530 176.763 177.300 -0.011 0.000 1.300 211 P CA 0.006 63.105 63.100 -0.001 0.000 0.785 211 P CB 0.539 32.245 31.700 0.010 0.000 0.874 212 I N 2.472 123.052 120.570 0.016 0.000 2.499 212 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 212 I C 0.744 176.918 176.117 0.094 0.000 1.048 212 I CA -0.736 60.575 61.300 0.018 0.000 1.062 212 I CB 2.471 40.456 38.000 -0.026 0.000 1.238 212 I HN 0.288 nan 8.210 nan 0.000 0.426 213 G N 4.700 113.550 108.800 0.084 0.000 2.412 213 G HA2 0.592 4.552 3.960 -0.000 0.000 0.318 213 G HA3 0.592 4.552 3.960 -0.000 0.000 0.318 213 G C -0.830 174.029 174.900 -0.069 0.000 1.146 213 G CA -0.354 44.810 45.100 0.106 0.000 0.882 213 G HN 0.342 nan 8.290 nan 0.000 0.501 214 V N 2.337 122.243 119.914 -0.013 0.000 2.340 214 V HA 0.253 4.373 4.120 -0.000 0.000 0.277 214 V C -0.007 176.049 176.094 -0.063 0.000 1.017 214 V CA -0.759 61.523 62.300 -0.030 0.000 0.820 214 V CB 1.044 32.912 31.823 0.076 0.000 1.028 214 V HN 0.543 nan 8.190 nan 0.000 0.436 215 V N 4.894 124.688 119.914 -0.200 0.000 2.465 215 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 215 V C 0.514 176.612 176.094 0.006 0.000 1.045 215 V CA 0.382 62.611 62.300 -0.119 0.000 0.938 215 V CB 2.000 33.675 31.823 -0.247 0.000 0.986 215 V HN 0.905 nan 8.190 nan 0.000 0.467 216 T N 8.377 123.004 114.554 0.121 0.000 2.767 216 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 216 T C -0.092 174.719 174.700 0.186 0.000 0.963 216 T CA -0.270 61.918 62.100 0.146 0.000 1.019 216 T CB 0.589 69.565 68.868 0.181 0.000 0.923 216 T HN 0.429 nan 8.240 nan 0.000 0.468 217 I N 5.468 126.018 120.570 -0.033 0.000 2.416 217 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 217 I C -0.211 175.846 176.117 -0.099 0.000 1.051 217 I CA -0.575 60.558 61.300 -0.278 0.000 1.375 217 I CB -0.398 37.200 38.000 -0.670 0.000 1.407 217 I HN 0.700 nan 8.210 nan 0.000 0.516 218 Y N 4.745 125.039 120.300 -0.010 0.000 2.581 218 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 218 Y C -3.096 172.903 175.900 0.165 0.000 1.108 218 Y CA -3.155 55.056 58.100 0.186 0.000 1.033 218 Y CB 0.525 39.052 38.460 0.112 0.000 1.318 218 Y HN 0.311 nan 8.280 nan 0.000 0.459 219 P HA 0.270 nan 4.420 nan 0.000 0.264 219 P C 0.799 178.144 177.300 0.076 0.000 1.193 219 P CA 2.123 65.290 63.100 0.111 0.000 0.763 219 P CB 0.804 32.561 31.700 0.095 0.000 0.810 220 G N 3.071 111.856 108.800 -0.025 0.000 2.213 220 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 220 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 220 G C 0.305 175.154 174.900 -0.085 0.000 0.991 220 G CA -0.340 44.756 45.100 -0.007 0.000 0.629 220 G HN 0.620 nan 8.290 nan 0.000 0.517 221 I N 2.984 123.346 120.570 -0.346 0.000 2.741 221 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 221 I C 1.122 177.176 176.117 -0.105 0.000 1.192 221 I CA 0.656 61.717 61.300 -0.399 0.000 1.426 221 I CB 0.567 38.103 38.000 -0.773 0.000 1.367 221 I HN 0.456 nan 8.210 nan 0.000 0.563 222 S N 5.927 121.648 115.700 0.036 0.000 2.713 222 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 222 S C 0.925 175.666 174.600 0.235 0.000 1.161 222 S CA -0.296 57.974 58.200 0.117 0.000 0.999 222 S CB 1.743 64.993 63.200 0.083 0.000 1.039 222 S HN 0.754 nan 8.310 nan 0.000 0.548 223 A N 0.322 123.273 122.820 0.219 0.000 2.067 223 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 223 A C 1.372 178.975 177.584 0.032 0.000 1.158 223 A CA 1.301 53.407 52.037 0.115 0.000 0.661 223 A CB -0.903 18.149 19.000 0.086 0.000 0.801 223 A HN 0.812 nan 8.150 nan 0.000 0.452 224 D N -0.339 120.097 120.400 0.060 0.000 2.350 224 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 224 D C 1.835 178.174 176.300 0.066 0.000 0.968 224 D CA 0.755 54.782 54.000 0.046 0.000 0.894 224 D CB -0.174 40.652 40.800 0.043 0.000 0.909 224 D HN 0.272 nan 8.370 nan 0.000 0.520 225 V N 0.380 120.358 119.914 0.108 0.000 2.283 225 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 225 V C 2.602 178.848 176.094 0.253 0.000 1.039 225 V CA 0.968 63.383 62.300 0.192 0.000 1.016 225 V CB -0.377 31.588 31.823 0.237 0.000 0.650 225 V HN 0.066 nan 8.190 nan 0.000 0.449 226 V N 0.151 120.108 119.914 0.071 0.000 2.407 226 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 226 V C 2.544 178.665 176.094 0.046 0.000 1.055 226 V CA 2.399 64.689 62.300 -0.017 0.000 1.049 226 V CB -0.860 30.778 31.823 -0.310 0.000 0.662 226 V HN 0.494 nan 8.190 nan 0.000 0.455 227 R N 0.327 120.835 120.500 0.013 0.000 2.081 227 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 227 R C 2.263 178.583 176.300 0.032 0.000 1.131 227 R CA 1.995 58.102 56.100 0.012 0.000 0.960 227 R CB -0.315 29.984 30.300 -0.002 0.000 0.856 227 R HN 0.521 nan 8.270 nan 0.000 0.436 228 N N -0.031 118.694 118.700 0.043 0.000 2.120 228 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 228 N C 1.386 176.851 175.510 -0.075 0.000 1.024 228 N CA 1.414 54.443 53.050 -0.035 0.000 0.852 228 N CB -0.278 38.156 38.487 -0.089 0.000 1.003 228 N HN 0.149 nan 8.380 nan 0.000 0.424 229 F N 0.503 120.439 119.950 -0.023 0.000 2.269 229 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 229 F C 1.570 177.352 175.800 -0.031 0.000 1.082 229 F CA 0.493 58.479 58.000 -0.023 0.000 1.360 229 F CB -0.073 38.911 39.000 -0.027 0.000 1.041 229 F HN 0.056 nan 8.300 nan 0.000 0.512 230 L N 0.508 121.808 121.223 0.127 0.000 2.747 230 L HA 0.018 4.358 4.340 -0.000 0.000 0.248 230 L C 2.130 179.011 176.870 0.018 0.000 1.191 230 L CA 0.549 55.420 54.840 0.052 0.000 1.003 230 L CB -1.287 40.785 42.059 0.022 0.000 1.235 230 L HN 0.220 nan 8.230 nan 0.000 0.426 231 R N -0.120 120.384 120.500 0.006 0.000 2.087 231 R HA 0.248 4.588 4.340 -0.000 0.000 0.213 231 R C 1.777 178.069 176.300 -0.012 0.000 1.137 231 R CA 1.530 57.622 56.100 -0.014 0.000 1.022 231 R CB -0.315 29.964 30.300 -0.035 0.000 0.920 231 R HN 0.402 nan 8.270 nan 0.000 0.451 232 Q N -1.059 118.735 119.800 -0.011 0.000 1.917 232 Q HA 0.174 4.514 4.340 -0.000 0.000 0.188 232 Q C -1.436 174.563 176.000 -0.002 0.000 0.674 232 Q CA 0.386 56.184 55.803 -0.009 0.000 0.789 232 Q CB -0.268 28.460 28.738 -0.016 0.000 1.231 232 Q HN 0.572 nan 8.270 nan 0.000 0.408 233 P HA 0.584 nan 4.420 nan 0.000 0.231 233 P C -0.985 176.344 177.300 0.048 0.000 1.833 233 P CA -0.099 63.009 63.100 0.015 0.000 1.023 233 P CB 0.411 32.111 31.700 0.000 0.000 1.643 234 V N 0.857 120.799 119.914 0.046 0.000 2.655 234 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 234 V C 0.664 176.766 176.094 0.013 0.000 1.082 234 V CA -0.387 61.946 62.300 0.055 0.000 0.899 234 V CB 2.603 34.500 31.823 0.123 0.000 1.014 234 V HN -0.055 nan 8.190 nan 0.000 0.429 235 K N 2.510 122.902 120.400 -0.012 0.000 2.380 235 K HA 0.675 4.995 4.320 -0.000 0.000 0.198 235 K C 0.245 176.817 176.600 -0.047 0.000 1.070 235 K CA 0.550 56.817 56.287 -0.033 0.000 1.040 235 K CB 1.573 34.045 32.500 -0.048 0.000 0.903 235 K HN 0.740 nan 8.250 nan 0.000 0.549 236 A N 0.981 123.772 122.820 -0.047 0.000 2.574 236 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 236 A C -2.096 175.449 177.584 -0.065 0.000 1.062 236 A CA -0.651 51.350 52.037 -0.061 0.000 0.686 236 A CB 1.427 20.382 19.000 -0.075 0.000 1.285 236 A HN 0.028 nan 8.150 nan 0.000 0.403 237 L N 1.797 122.965 121.223 -0.091 0.000 2.409 237 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 237 L C -0.827 175.969 176.870 -0.123 0.000 0.980 237 L CA -0.191 54.560 54.840 -0.148 0.000 0.826 237 L CB 1.537 43.477 42.059 -0.198 0.000 1.268 237 L HN 0.658 nan 8.230 nan 0.000 0.407 238 I N 4.823 125.323 120.570 -0.117 0.000 2.392 238 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 238 I C -0.641 175.416 176.117 -0.101 0.000 0.985 238 I CA -0.597 60.657 61.300 -0.076 0.000 1.221 238 I CB 1.305 39.288 38.000 -0.028 0.000 1.366 238 I HN 0.324 nan 8.210 nan 0.000 0.467 239 L N 6.761 127.938 121.223 -0.076 0.000 2.305 239 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 239 L C 0.034 176.872 176.870 -0.054 0.000 1.013 239 L CA -0.669 54.129 54.840 -0.071 0.000 0.819 239 L CB 1.180 43.208 42.059 -0.052 0.000 1.227 239 L HN 0.516 nan 8.230 nan 0.000 0.417 240 R N 2.250 122.720 120.500 -0.050 0.000 2.870 240 R HA 0.277 4.617 4.340 -0.000 0.000 0.254 240 R C -0.211 176.029 176.300 -0.100 0.000 1.392 240 R CA -0.246 55.829 56.100 -0.042 0.000 1.322 240 R CB 0.626 30.922 30.300 -0.006 0.000 1.205 240 R HN 0.568 nan 8.270 nan 0.000 0.597 241 S N 1.249 116.878 115.700 -0.119 0.000 2.634 241 S HA 0.219 4.689 4.470 -0.000 0.000 0.261 241 S C -0.009 174.503 174.600 -0.146 0.000 1.271 241 S CA -0.491 57.577 58.200 -0.220 0.000 0.985 241 S CB 0.456 63.579 63.200 -0.129 0.000 0.968 241 S HN 0.319 nan 8.310 nan 0.000 0.568 242 Y N 0.929 121.224 120.300 -0.008 0.000 2.336 242 Y HA 0.422 4.972 4.550 -0.000 0.000 0.331 242 Y C 1.683 177.579 175.900 -0.007 0.000 1.211 242 Y CA 0.321 58.417 58.100 -0.007 0.000 1.346 242 Y CB -0.100 38.350 38.460 -0.017 0.000 1.271 242 Y HN 0.984 nan 8.280 nan 0.000 0.538 243 G N 0.852 109.753 108.800 0.169 0.000 2.685 243 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.329 243 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.329 243 G C 0.690 175.626 174.900 0.060 0.000 1.271 243 G CA 0.955 46.108 45.100 0.089 0.000 1.003 243 G HN 1.261 nan 8.290 nan 0.000 0.549 244 V N -1.218 118.725 119.914 0.047 0.000 3.490 244 V HA 0.585 4.705 4.120 -0.000 0.000 0.315 244 V C 1.459 177.568 176.094 0.026 0.000 1.284 244 V CA 0.950 63.268 62.300 0.030 0.000 1.233 244 V CB -0.448 31.388 31.823 0.021 0.000 1.101 244 V HN 2.778 nan 8.190 nan 0.000 0.425 245 G N 0.406 109.225 108.800 0.031 0.000 2.245 245 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.130 245 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.130 245 G C -0.430 174.478 174.900 0.014 0.000 1.040 245 G CA -0.270 44.837 45.100 0.012 0.000 0.713 245 G HN 0.527 nan 8.290 nan 0.000 0.488 246 N N 0.539 119.264 118.700 0.042 0.000 2.456 246 N HA 0.777 5.517 4.740 -0.000 0.000 0.288 246 N C 0.174 175.685 175.510 0.003 0.000 1.059 246 N CA 0.656 53.741 53.050 0.059 0.000 0.946 246 N CB 1.946 40.508 38.487 0.124 0.000 1.150 246 N HN 0.855 nan 8.380 nan 0.000 0.479 247 A N 2.126 124.925 122.820 -0.035 0.000 2.527 247 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 247 A C -2.645 174.841 177.584 -0.162 0.000 1.117 247 A CA -1.376 50.558 52.037 -0.171 0.000 0.723 247 A CB 0.906 19.815 19.000 -0.152 0.000 1.313 247 A HN 0.400 nan 8.150 nan 0.000 0.411 248 P HA 0.077 nan 4.420 nan 0.000 0.261 248 P C -0.489 176.698 177.300 -0.188 0.000 1.173 248 P CA 0.617 63.541 63.100 -0.292 0.000 0.760 248 P CB 0.585 31.980 31.700 -0.509 0.000 0.783 249 Q N 1.619 121.379 119.800 -0.068 0.000 2.204 249 Q HA 0.046 4.386 4.340 -0.000 0.000 0.209 249 Q C 0.144 176.160 176.000 0.025 0.000 0.861 249 Q CA -0.207 55.597 55.803 0.002 0.000 0.971 249 Q CB -0.766 27.976 28.738 0.007 0.000 1.095 249 Q HN 0.569 nan 8.270 nan 0.000 0.486 250 N N -1.274 117.436 118.700 0.016 0.000 2.492 250 N HA -0.049 4.691 4.740 -0.000 0.000 0.260 250 N C 0.721 176.284 175.510 0.089 0.000 1.215 250 N CA -0.153 52.922 53.050 0.042 0.000 0.923 250 N CB 0.812 39.316 38.487 0.028 0.000 1.092 250 N HN -0.238 nan 8.380 nan 0.000 0.448 251 K N 2.471 122.908 120.400 0.061 0.000 2.147 251 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 251 K C 1.720 178.359 176.600 0.065 0.000 1.049 251 K CA 1.545 57.865 56.287 0.056 0.000 0.936 251 K CB -0.788 31.732 32.500 0.033 0.000 0.722 251 K HN 0.746 nan 8.250 nan 0.000 0.446 252 A N -0.302 122.563 122.820 0.076 0.000 1.877 252 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 252 A C 2.236 179.869 177.584 0.082 0.000 1.186 252 A CA 1.479 53.556 52.037 0.067 0.000 0.620 252 A CB -0.920 18.122 19.000 0.070 0.000 0.822 252 A HN 0.406 nan 8.150 nan 0.000 0.443 253 F N 0.441 120.380 119.950 -0.017 0.000 2.102 253 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 253 F C 1.999 177.784 175.800 -0.025 0.000 1.105 253 F CA 1.856 59.840 58.000 -0.025 0.000 1.239 253 F CB -0.156 38.823 39.000 -0.035 0.000 0.991 253 F HN 0.127 nan 8.300 nan 0.000 0.474 254 L N -0.402 120.920 121.223 0.165 0.000 2.201 254 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 254 L C 2.373 179.235 176.870 -0.014 0.000 1.105 254 L CA 1.107 55.990 54.840 0.072 0.000 0.775 254 L CB -0.711 41.402 42.059 0.090 0.000 0.913 254 L HN 0.256 nan 8.230 nan 0.000 0.440 255 Q N -0.480 119.311 119.800 -0.015 0.000 2.083 255 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 255 Q C 2.156 178.114 176.000 -0.069 0.000 0.969 255 Q CA 0.935 56.719 55.803 -0.032 0.000 0.838 255 Q CB 0.067 28.796 28.738 -0.015 0.000 0.900 255 Q HN 0.357 nan 8.270 nan 0.000 0.436 256 E N 0.761 120.894 120.200 -0.113 0.000 2.118 256 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 256 E C 2.039 178.534 176.600 -0.177 0.000 0.992 256 E CA 0.896 57.205 56.400 -0.151 0.000 0.804 256 E CB -0.092 29.479 29.700 -0.214 0.000 0.741 256 E HN 0.368 nan 8.360 nan 0.000 0.458 257 L N 0.233 121.323 121.223 -0.222 0.000 2.056 257 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 257 L C 2.697 179.505 176.870 -0.103 0.000 1.078 257 L CA 1.102 55.832 54.840 -0.184 0.000 0.749 257 L CB -0.337 41.613 42.059 -0.182 0.000 0.901 257 L HN 0.110 nan 8.230 nan 0.000 0.433 258 Q N 0.573 120.327 119.800 -0.076 0.000 2.119 258 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 258 Q C 1.967 177.938 176.000 -0.048 0.000 0.972 258 Q CA 1.574 57.347 55.803 -0.050 0.000 0.847 258 Q CB 0.006 28.724 28.738 -0.033 0.000 0.903 258 Q HN 0.415 nan 8.270 nan 0.000 0.433 259 E N -0.274 119.895 120.200 -0.053 0.000 2.085 259 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 259 E C 1.899 178.471 176.600 -0.046 0.000 0.994 259 E CA 1.041 57.414 56.400 -0.045 0.000 0.801 259 E CB -0.270 29.403 29.700 -0.045 0.000 0.743 259 E HN 0.514 nan 8.360 nan 0.000 0.453 260 A N 0.897 123.680 122.820 -0.061 0.000 1.883 260 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 260 A C 2.367 179.922 177.584 -0.049 0.000 1.186 260 A CA 1.815 53.818 52.037 -0.056 0.000 0.624 260 A CB -0.554 18.399 19.000 -0.078 0.000 0.822 260 A HN 0.124 nan 8.150 nan 0.000 0.444 261 S N -0.027 115.642 115.700 -0.052 0.000 2.383 261 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 261 S C 1.537 176.116 174.600 -0.035 0.000 1.026 261 S CA 1.255 59.429 58.200 -0.043 0.000 0.981 261 S CB -0.428 62.746 63.200 -0.042 0.000 0.818 261 S HN 0.585 nan 8.310 nan 0.000 0.472 262 D N 1.210 121.591 120.400 -0.033 0.000 2.221 262 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 262 D C 1.739 178.024 176.300 -0.025 0.000 0.982 262 D CA 0.866 54.850 54.000 -0.027 0.000 0.857 262 D CB -0.158 40.627 40.800 -0.024 0.000 0.934 262 D HN 0.318 nan 8.370 nan 0.000 0.475 263 R N -0.663 119.820 120.500 -0.027 0.000 2.310 263 R HA 0.203 4.543 4.340 -0.000 0.000 0.202 263 R C 1.135 177.420 176.300 -0.025 0.000 0.933 263 R CA 0.537 56.622 56.100 -0.024 0.000 1.054 263 R CB 0.411 30.697 30.300 -0.022 0.000 0.985 263 R HN 0.148 nan 8.270 nan 0.000 0.489 264 G N 1.221 110.004 108.800 -0.029 0.000 2.132 264 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.234 264 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.234 264 G C 0.116 174.995 174.900 -0.035 0.000 0.989 264 G CA -0.443 44.639 45.100 -0.031 0.000 0.676 264 G HN 0.213 nan 8.290 nan 0.000 0.522 265 I N 1.150 121.698 120.570 -0.037 0.000 2.416 265 I HA 0.270 4.439 4.170 -0.000 0.000 0.288 265 I C 0.863 176.950 176.117 -0.049 0.000 1.051 265 I CA -0.687 60.588 61.300 -0.042 0.000 1.375 265 I CB 1.465 39.442 38.000 -0.039 0.000 1.407 265 I HN -0.128 nan 8.210 nan 0.000 0.516 266 V N 8.000 127.882 119.914 -0.054 0.000 2.427 266 V HA 0.112 4.232 4.120 -0.000 0.000 0.268 266 V C 0.228 176.285 176.094 -0.062 0.000 1.046 266 V CA -0.345 61.921 62.300 -0.056 0.000 0.970 266 V CB 1.106 32.893 31.823 -0.060 0.000 1.001 266 V HN 0.377 nan 8.190 nan 0.000 0.476 267 V N 6.474 126.352 119.914 -0.060 0.000 2.370 267 V HA 0.451 4.571 4.120 -0.000 0.000 0.283 267 V C -0.080 175.981 176.094 -0.055 0.000 1.023 267 V CA -0.488 61.771 62.300 -0.068 0.000 0.857 267 V CB 1.710 33.487 31.823 -0.075 0.000 0.985 267 V HN 0.575 nan 8.190 nan 0.000 0.443 268 V N 4.065 123.946 119.914 -0.055 0.000 2.444 268 V HA 0.417 4.536 4.120 -0.000 0.000 0.294 268 V C -0.152 175.919 176.094 -0.038 0.000 1.022 268 V CA -0.770 61.505 62.300 -0.042 0.000 0.850 268 V CB 1.920 33.719 31.823 -0.039 0.000 0.992 268 V HN 0.858 nan 8.190 nan 0.000 0.426 269 N N 5.018 123.702 118.700 -0.028 0.000 2.420 269 N HA 0.537 5.277 4.740 -0.000 0.000 0.249 269 N C -0.911 174.588 175.510 -0.019 0.000 1.033 269 N CA -0.037 52.998 53.050 -0.024 0.000 0.944 269 N CB 0.511 38.988 38.487 -0.016 0.000 1.113 269 N HN 0.635 nan 8.380 nan 0.000 0.502 270 L N 0.616 121.826 121.223 -0.022 0.000 2.286 270 L HA 0.522 4.862 4.340 -0.000 0.000 0.265 270 L C 0.770 177.632 176.870 -0.015 0.000 1.012 270 L CA -1.084 53.747 54.840 -0.015 0.000 0.818 270 L CB 1.709 43.760 42.059 -0.013 0.000 1.337 270 L HN 0.324 nan 8.230 nan 0.000 0.438 271 T N -0.522 114.028 114.554 -0.006 0.000 2.889 271 T HA 0.119 4.469 4.350 -0.000 0.000 0.291 271 T C 0.758 175.460 174.700 0.004 0.000 0.995 271 T CA -0.405 61.697 62.100 0.004 0.000 1.092 271 T CB 1.066 69.942 68.868 0.014 0.000 0.954 271 T HN 0.744 nan 8.240 nan 0.000 0.506 272 Q N 2.224 122.034 119.800 0.016 0.000 2.435 272 Q HA 0.081 4.421 4.340 -0.000 0.000 0.207 272 Q C 0.559 176.575 176.000 0.026 0.000 0.956 272 Q CA 0.207 56.024 55.803 0.024 0.000 0.917 272 Q CB -0.346 28.419 28.738 0.045 0.000 0.997 272 Q HN 0.552 nan 8.270 nan 0.000 0.497 273 C N 1.374 120.691 119.300 0.029 0.000 2.689 273 C HA 0.083 4.543 4.460 -0.000 0.000 0.409 273 C C 1.799 176.787 174.990 -0.003 0.000 1.293 273 C CA -0.672 58.358 59.018 0.019 0.000 2.136 273 C CB 0.362 28.116 27.740 0.024 0.000 2.719 273 C HN 0.615 nan 8.230 nan 0.000 0.644 274 M N 2.835 122.427 119.600 -0.013 0.000 2.080 274 M HA -0.080 4.400 4.480 -0.000 0.000 0.260 274 M C 1.105 177.386 176.300 -0.032 0.000 1.068 274 M CA 1.876 57.155 55.300 -0.035 0.000 1.109 274 M CB -0.441 32.135 32.600 -0.040 0.000 1.342 274 M HN 0.911 nan 8.290 nan 0.000 0.405 275 S N -1.268 114.422 115.700 -0.016 0.000 2.599 275 S HA 0.856 5.326 4.470 -0.000 0.000 0.294 275 S C -0.039 174.559 174.600 -0.003 0.000 1.094 275 S CA -0.261 57.932 58.200 -0.012 0.000 0.931 275 S CB 1.624 64.819 63.200 -0.008 0.000 1.093 275 S HN 1.085 nan 8.310 nan 0.000 0.488 276 G N 0.499 109.298 108.800 -0.002 0.000 2.353 276 G HA2 0.262 4.222 3.960 -0.000 0.000 0.615 276 G HA3 0.262 4.222 3.960 -0.000 0.000 0.615 276 G C -1.662 173.240 174.900 0.003 0.000 1.280 276 G CA -0.619 44.483 45.100 0.004 0.000 1.000 276 G HN 0.874 nan 8.290 nan 0.000 0.516 277 K N -0.437 119.967 120.400 0.006 0.000 2.482 277 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 277 K C 0.334 176.938 176.600 0.008 0.000 0.936 277 K CA -0.601 55.689 56.287 0.006 0.000 0.791 277 K CB 2.095 34.598 32.500 0.006 0.000 1.213 277 K HN 1.473 nan 8.250 nan 0.000 0.428 278 V N 1.185 121.103 119.914 0.006 0.000 2.715 278 V HA 0.349 4.469 4.120 -0.000 0.000 0.299 278 V C -0.293 175.805 176.094 0.007 0.000 1.054 278 V CA -0.148 62.157 62.300 0.007 0.000 1.077 278 V CB 1.039 32.864 31.823 0.003 0.000 0.972 278 V HN 0.940 nan 8.190 nan 0.000 0.484 289 L N 0.566 121.804 121.223 0.025 0.000 2.093 289 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 289 L C 2.989 179.864 176.870 0.009 0.000 1.085 289 L CA 1.562 56.416 54.840 0.024 0.000 0.755 289 L CB -0.522 41.553 42.059 0.026 0.000 0.904 289 L HN 0.743 nan 8.230 nan 0.000 0.435 290 A N -0.353 122.470 122.820 0.006 0.000 1.883 290 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 290 A C 2.386 179.969 177.584 -0.002 0.000 1.186 290 A CA 2.290 54.327 52.037 0.000 0.000 0.624 290 A CB -1.482 17.519 19.000 0.001 0.000 0.822 290 A HN 0.596 nan 8.150 nan 0.000 0.444 291 H N -2.032 117.039 119.070 0.002 0.000 2.521 291 H HA 0.393 4.949 4.556 -0.000 0.000 0.286 291 H C 1.928 177.254 175.328 -0.003 0.000 1.034 291 H CA 1.602 57.650 56.048 -0.000 0.000 1.278 291 H CB -0.416 29.348 29.762 0.003 0.000 1.386 291 H HN 0.789 nan 8.280 nan 0.000 0.567 292 A N -0.551 122.267 122.820 -0.003 0.000 2.379 292 A HA 0.489 4.809 4.320 -0.000 0.000 0.236 292 A C 2.417 179.989 177.584 -0.021 0.000 1.272 292 A CA 0.838 52.868 52.037 -0.011 0.000 0.886 292 A CB -0.704 18.292 19.000 -0.006 0.000 0.962 292 A HN 1.718 nan 8.150 nan 0.000 0.504 293 G N -1.304 107.485 108.800 -0.018 0.000 2.176 293 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 293 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 293 G C 0.256 175.140 174.900 -0.026 0.000 0.979 293 G CA 0.104 45.190 45.100 -0.023 0.000 0.641 293 G HN 0.793 nan 8.290 nan 0.000 0.530 294 V N 2.716 122.616 119.914 -0.023 0.000 2.585 294 V HA 0.346 4.466 4.120 -0.000 0.000 0.296 294 V C 0.931 177.014 176.094 -0.020 0.000 1.035 294 V CA -0.210 62.075 62.300 -0.025 0.000 1.084 294 V CB 1.102 32.915 31.823 -0.016 0.000 0.953 294 V HN 0.265 nan 8.190 nan 0.000 0.483 295 I N 3.869 124.425 120.570 -0.024 0.000 2.392 295 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 295 I C 0.890 176.997 176.117 -0.017 0.000 0.985 295 I CA -0.159 61.130 61.300 -0.020 0.000 1.221 295 I CB 1.154 39.139 38.000 -0.024 0.000 1.366 295 I HN 0.686 nan 8.210 nan 0.000 0.467 296 G N 3.336 112.130 108.800 -0.011 0.000 2.364 296 G HA2 0.385 4.345 3.960 -0.000 0.000 0.267 296 G HA3 0.385 4.345 3.960 -0.000 0.000 0.267 296 G C 0.719 175.615 174.900 -0.007 0.000 1.233 296 G CA -0.418 44.678 45.100 -0.007 0.000 0.885 296 G HN 0.899 nan 8.290 nan 0.000 0.490 297 G N 1.044 109.840 108.800 -0.007 0.000 3.314 297 G HA2 0.511 4.471 3.960 -0.000 0.000 0.238 297 G HA3 0.511 4.471 3.960 -0.000 0.000 0.238 297 G C 1.209 176.110 174.900 0.003 0.000 1.184 297 G CA 0.981 46.078 45.100 -0.004 0.000 0.806 297 G HN 1.651 nan 8.290 nan 0.000 0.536 298 A N 1.613 124.435 122.820 0.003 0.000 5.395 298 A HA -0.308 4.012 4.320 -0.000 0.000 0.324 298 A C 1.536 179.123 177.584 0.005 0.000 1.813 298 A CA 1.868 53.908 52.037 0.006 0.000 0.714 298 A CB -1.268 17.738 19.000 0.010 0.000 1.374 298 A HN 0.766 nan 8.150 nan 0.000 0.390 299 D N -0.217 120.186 120.400 0.006 0.000 2.427 299 D HA 0.387 5.027 4.640 -0.000 0.000 0.224 299 D C 0.547 176.846 176.300 -0.001 0.000 1.157 299 D CA 0.098 54.099 54.000 0.002 0.000 0.828 299 D CB -0.542 40.259 40.800 0.001 0.000 0.974 299 D HN 0.590 nan 8.370 nan 0.000 0.498 300 M N 1.345 120.948 119.600 0.005 0.000 2.245 300 M HA 0.099 4.579 4.480 -0.000 0.000 0.344 300 M C 0.817 177.110 176.300 -0.010 0.000 1.170 300 M CA 0.112 55.417 55.300 0.007 0.000 1.135 300 M CB 0.924 33.538 32.600 0.023 0.000 1.574 300 M HN 0.020 nan 8.290 nan 0.000 0.452 301 T N -0.551 113.987 114.554 -0.026 0.000 2.813 301 T HA 0.178 4.528 4.350 -0.000 0.000 0.297 301 T C 1.193 175.867 174.700 -0.044 0.000 1.036 301 T CA -1.089 60.978 62.100 -0.054 0.000 1.044 301 T CB 0.758 69.565 68.868 -0.102 0.000 0.993 301 T HN 0.447 nan 8.240 nan 0.000 0.535 302 V N 1.566 121.449 119.914 -0.052 0.000 2.392 302 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 302 V C 2.726 178.801 176.094 -0.032 0.000 1.059 302 V CA 2.163 64.455 62.300 -0.014 0.000 1.051 302 V CB -1.131 30.706 31.823 0.022 0.000 0.658 302 V HN 0.890 nan 8.190 nan 0.000 0.455 303 E N 0.566 120.639 120.200 -0.212 0.000 2.051 303 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 303 E C 2.299 178.846 176.600 -0.088 0.000 0.991 303 E CA 1.481 57.672 56.400 -0.347 0.000 0.799 303 E CB -0.601 28.706 29.700 -0.656 0.000 0.748 303 E HN 0.580 nan 8.360 nan 0.000 0.449 304 A N 0.394 123.193 122.820 -0.037 0.000 1.877 304 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 304 A C 2.377 180.024 177.584 0.105 0.000 1.186 304 A CA 2.122 54.232 52.037 0.121 0.000 0.620 304 A CB -1.051 18.021 19.000 0.119 0.000 0.822 304 A HN 0.263 nan 8.150 nan 0.000 0.443 305 T N 0.346 114.924 114.554 0.040 0.000 2.737 305 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 305 T C 1.871 176.590 174.700 0.031 0.000 1.038 305 T CA 1.183 63.288 62.100 0.009 0.000 1.144 305 T CB -0.325 68.548 68.868 0.009 0.000 0.866 305 T HN 0.298 nan 8.240 nan 0.000 0.434 306 L N 1.835 123.126 121.223 0.113 0.000 2.017 306 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 306 L C 2.688 179.749 176.870 0.318 0.000 1.073 306 L CA 2.572 57.553 54.840 0.235 0.000 0.745 306 L CB -1.427 40.844 42.059 0.353 0.000 0.894 306 L HN 0.481 nan 8.230 nan 0.000 0.432 307 T N -3.201 111.470 114.554 0.195 0.000 2.857 307 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 307 T C 1.953 176.660 174.700 0.011 0.000 1.048 307 T CA 1.144 63.327 62.100 0.138 0.000 1.139 307 T CB -0.266 68.565 68.868 -0.062 0.000 0.874 307 T HN 0.229 nan 8.240 nan 0.000 0.455 308 K N 0.750 120.935 120.400 -0.359 0.000 2.063 308 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 308 K C 2.295 178.760 176.600 -0.224 0.000 1.048 308 K CA 1.257 57.080 56.287 -0.774 0.000 0.928 308 K CB -0.412 31.635 32.500 -0.754 0.000 0.713 308 K HN 0.372 nan 8.250 nan 0.000 0.442 309 L N -0.488 120.680 121.223 -0.092 0.000 2.027 309 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 309 L C 2.269 179.121 176.870 -0.030 0.000 1.074 309 L CA 1.531 56.330 54.840 -0.068 0.000 0.745 309 L CB -0.535 41.481 42.059 -0.073 0.000 0.898 309 L HN 0.307 nan 8.230 nan 0.000 0.433 310 H N -1.722 117.399 119.070 0.084 0.000 2.319 310 H HA -0.292 4.264 4.556 -0.000 0.000 0.297 310 H C 1.982 177.395 175.328 0.143 0.000 1.097 310 H CA 2.639 58.780 56.048 0.155 0.000 1.285 310 H CB -0.304 29.657 29.762 0.332 0.000 1.368 310 H HN 0.350 nan 8.280 nan 0.000 0.495 311 Y N 0.704 121.074 120.300 0.118 0.000 2.070 311 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 311 Y C 2.160 178.048 175.900 -0.019 0.000 1.148 311 Y CA 1.596 59.722 58.100 0.045 0.000 1.125 311 Y CB -0.382 38.060 38.460 -0.030 0.000 0.975 311 Y HN 0.073 nan 8.280 nan 0.000 0.492 312 L N -0.032 120.999 121.223 -0.320 0.000 2.027 312 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 312 L C 2.458 179.178 176.870 -0.249 0.000 1.074 312 L CA 1.183 55.772 54.840 -0.417 0.000 0.745 312 L CB -0.586 41.325 42.059 -0.246 0.000 0.898 312 L HN 0.353 nan 8.230 nan 0.000 0.433 313 L N -1.018 120.116 121.223 -0.149 0.000 2.191 313 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 313 L C 2.402 179.225 176.870 -0.079 0.000 1.103 313 L CA 0.718 55.494 54.840 -0.107 0.000 0.769 313 L CB -0.407 41.591 42.059 -0.101 0.000 0.908 313 L HN 0.178 nan 8.230 nan 0.000 0.438 314 S N -1.347 114.316 115.700 -0.062 0.000 2.522 314 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 314 S C 0.845 175.417 174.600 -0.047 0.000 0.986 314 S CA 0.348 58.538 58.200 -0.017 0.000 0.929 314 S CB -0.033 63.203 63.200 0.059 0.000 0.769 314 S HN 0.331 nan 8.310 nan 0.000 0.529 315 Q N 1.304 121.032 119.800 -0.121 0.000 2.260 315 Q HA 0.215 4.555 4.340 -0.000 0.000 0.238 315 Q C 0.020 175.971 176.000 -0.081 0.000 0.948 315 Q CA -0.173 55.560 55.803 -0.117 0.000 0.895 315 Q CB 0.576 29.182 28.738 -0.219 0.000 1.218 315 Q HN 0.300 nan 8.270 nan 0.000 0.470 316 E N 2.292 122.460 120.200 -0.054 0.000 1.972 316 E HA 0.172 4.522 4.350 -0.000 0.000 0.292 316 E C -0.973 175.597 176.600 -0.050 0.000 1.193 316 E CA -0.019 56.356 56.400 -0.041 0.000 1.228 316 E CB -0.428 29.259 29.700 -0.023 0.000 1.167 316 E HN 0.330 nan 8.360 nan 0.000 0.479 317 L N 3.592 124.775 121.223 -0.065 0.000 2.365 317 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 317 L C 0.396 177.233 176.870 -0.055 0.000 1.000 317 L CA -1.158 53.643 54.840 -0.066 0.000 0.819 317 L CB 1.686 43.688 42.059 -0.094 0.000 1.284 317 L HN 0.397 nan 8.230 nan 0.000 0.418 318 D N -0.121 120.253 120.400 -0.044 0.000 2.360 318 D HA -0.018 4.622 4.640 -0.000 0.000 0.242 318 D C 0.973 177.247 176.300 -0.043 0.000 1.184 318 D CA 0.063 54.041 54.000 -0.038 0.000 0.930 318 D CB 1.244 42.026 40.800 -0.029 0.000 1.161 318 D HN 0.733 nan 8.370 nan 0.000 0.447 319 T N -2.044 112.487 114.554 -0.039 0.000 2.720 319 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 319 T C 1.628 176.305 174.700 -0.038 0.000 1.037 319 T CA 1.628 63.704 62.100 -0.041 0.000 1.144 319 T CB -0.413 68.434 68.868 -0.036 0.000 0.864 319 T HN 0.663 nan 8.240 nan 0.000 0.444 320 E N 0.934 121.115 120.200 -0.032 0.000 2.077 320 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 320 E C 2.160 178.742 176.600 -0.029 0.000 0.989 320 E CA 1.691 58.075 56.400 -0.027 0.000 0.800 320 E CB -0.458 29.229 29.700 -0.022 0.000 0.746 320 E HN 0.587 nan 8.360 nan 0.000 0.452 321 T N 1.297 115.831 114.554 -0.033 0.000 2.777 321 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 321 T C 1.938 176.610 174.700 -0.046 0.000 1.040 321 T CA 1.363 63.442 62.100 -0.036 0.000 1.141 321 T CB -0.182 68.663 68.868 -0.039 0.000 0.868 321 T HN 0.195 nan 8.240 nan 0.000 0.444 322 I N 0.637 121.173 120.570 -0.058 0.000 2.226 322 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 322 I C 2.806 178.890 176.117 -0.056 0.000 1.100 322 I CA 1.301 62.559 61.300 -0.071 0.000 1.374 322 I CB -0.320 37.631 38.000 -0.081 0.000 1.057 322 I HN 0.125 nan 8.210 nan 0.000 0.413 323 R N 0.772 121.245 120.500 -0.045 0.000 2.083 323 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 323 R C 2.364 178.647 176.300 -0.028 0.000 1.137 323 R CA 1.219 57.297 56.100 -0.037 0.000 0.951 323 R CB -0.205 30.076 30.300 -0.032 0.000 0.851 323 R HN 0.266 nan 8.270 nan 0.000 0.434 324 K N 0.197 120.583 120.400 -0.024 0.000 2.057 324 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 324 K C 2.046 178.640 176.600 -0.010 0.000 1.049 324 K CA 1.473 57.751 56.287 -0.015 0.000 0.931 324 K CB -0.213 32.280 32.500 -0.012 0.000 0.714 324 K HN 0.179 nan 8.250 nan 0.000 0.440 325 A N 1.047 123.857 122.820 -0.017 0.000 2.014 325 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 325 A C 2.111 179.692 177.584 -0.006 0.000 1.163 325 A CA 0.898 52.932 52.037 -0.006 0.000 0.652 325 A CB -0.238 18.750 19.000 -0.019 0.000 0.808 325 A HN 0.099 nan 8.150 nan 0.000 0.449 326 M N 0.751 120.336 119.600 -0.025 0.000 2.213 326 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 326 M C 2.204 178.498 176.300 -0.009 0.000 1.062 326 M CA 1.988 57.269 55.300 -0.031 0.000 1.105 326 M CB -1.283 31.292 32.600 -0.042 0.000 1.385 326 M HN 0.625 nan 8.290 nan 0.000 0.417 327 S N -1.418 114.281 115.700 -0.002 0.000 2.575 327 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 327 S C 0.650 175.260 174.600 0.018 0.000 0.966 327 S CA -0.347 57.856 58.200 0.006 0.000 0.911 327 S CB 0.010 63.210 63.200 0.001 0.000 0.780 327 S HN 0.486 nan 8.310 nan 0.000 0.514 328 Q N 1.896 121.711 119.800 0.025 0.000 2.230 328 Q HA 0.379 4.719 4.340 -0.000 0.000 0.253 328 Q C -0.859 175.177 176.000 0.059 0.000 0.919 328 Q CA -0.663 55.162 55.803 0.037 0.000 0.908 328 Q CB 0.789 29.548 28.738 0.036 0.000 1.245 328 Q HN 0.262 nan 8.270 nan 0.000 0.437 329 N N 2.495 121.229 118.700 0.056 0.000 2.402 329 N HA 0.056 4.795 4.740 -0.000 0.000 0.259 329 N C -0.080 175.480 175.510 0.084 0.000 1.167 329 N CA 0.267 53.358 53.050 0.069 0.000 0.949 329 N CB 0.370 38.882 38.487 0.043 0.000 1.212 329 N HN 0.629 nan 8.380 nan 0.000 0.493 330 L N 2.314 123.619 121.223 0.136 0.000 2.298 330 L HA 0.214 4.554 4.340 -0.000 0.000 0.209 330 L C 1.233 178.160 176.870 0.094 0.000 1.084 330 L CA 0.428 55.358 54.840 0.151 0.000 0.816 330 L CB 0.070 42.282 42.059 0.256 0.000 0.967 330 L HN 0.456 nan 8.230 nan 0.000 0.460 331 R N -0.757 119.772 120.500 0.047 0.000 2.504 331 R HA 0.242 4.582 4.340 -0.000 0.000 0.396 331 R C 0.622 176.867 176.300 -0.092 0.000 0.896 331 R CA 0.721 56.772 56.100 -0.082 0.000 1.152 331 R CB 1.129 31.226 30.300 -0.338 0.000 1.681 331 R HN 0.256 nan 8.270 nan 0.000 0.537 332 G N 2.271 111.052 108.800 -0.032 0.000 2.141 332 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 332 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 332 G C 0.734 175.615 174.900 -0.031 0.000 0.984 332 G CA 0.486 45.566 45.100 -0.034 0.000 0.660 332 G HN 0.387 nan 8.290 nan 0.000 0.525 333 E N 0.017 120.211 120.200 -0.009 0.000 2.435 333 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 333 E C 1.089 177.713 176.600 0.040 0.000 1.029 333 E CA 1.071 57.483 56.400 0.019 0.000 0.865 333 E CB -0.120 29.657 29.700 0.129 0.000 0.833 333 E HN 1.239 nan 8.360 nan 0.000 0.510 334 L N -2.186 119.062 121.223 0.041 0.000 2.359 334 L HA 0.674 5.014 4.340 -0.000 0.000 0.256 334 L C -0.764 176.118 176.870 0.020 0.000 1.026 334 L CA -0.888 53.971 54.840 0.031 0.000 0.828 334 L CB 2.000 44.084 42.059 0.040 0.000 1.406 334 L HN -0.286 nan 8.230 nan 0.000 0.413 335 T N 2.130 116.693 114.554 0.015 0.000 2.753 335 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 335 T C -2.531 172.176 174.700 0.012 0.000 0.981 335 T CA -0.850 61.256 62.100 0.011 0.000 0.956 335 T CB 0.768 69.641 68.868 0.007 0.000 0.936 335 T HN 0.587 nan 8.240 nan 0.000 0.463 336 P HA 0.255 nan 4.420 nan 0.000 0.274 336 P C -0.003 177.302 177.300 0.009 0.000 1.237 336 P CA -0.544 62.563 63.100 0.012 0.000 0.793 336 P CB 0.754 32.462 31.700 0.013 0.000 0.977 337 D N 0.000 120.405 120.400 0.009 0.000 6.856 337 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 337 D CA 0.000 54.004 54.000 0.007 0.000 0.868 337 D CB 0.000 40.804 40.800 0.007 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683