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 1r6t_1_B DATA FIRST_RESID 97 DATA SEQUENCE GIDYDKLIVR FGSSKIDKEL INRIERATGQ RPHHFLRRGI FFSHRDXNQV DATA SEQUENCE LDAYENKKPF YLYTGRGPSS EAXHVGHLIP FIFTKWLQDV FNVPLVIQXT DATA SEQUENCE DDEKYLWKDL TLDQAYGDAV ENAKDIIACG FDINKTFIFS DLDYXGXSSG DATA SEQUENCE FYKNVVKIQK HVTFNQVKGI FGFTDSDCIG KISFPAIQAA PSFSNSFPQI DATA SEQUENCE FRDRTDIQCL IPCAIDQDPY FRXTRDVAPR IGYPKPALLH STFFPALQGX DATA SEQUENCE XXXXXXXXPN SSIFLTDTAK QIKTKVNKHA FSGGRDTIEE HRQFGGNCDV DATA SEQUENCE DVSFXYLTFF LEDDDKLEQI RKDYTSGAXL TGELKKALIE VLQPLIAEHQ DATA SEQUENCE ARRKEVTDEI VKEFXTPRKL A 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 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 97 G C 0.000 174.872 174.900 -0.047 0.000 0.946 97 G CA 0.000 45.103 45.100 0.005 0.000 0.502 98 I N 1.781 122.301 120.570 -0.083 0.000 2.710 98 I HA 0.092 4.262 4.170 0.001 0.000 0.286 98 I C -0.188 175.733 176.117 -0.328 0.000 1.181 98 I CA 0.155 61.297 61.300 -0.264 0.000 1.430 98 I CB 0.746 38.461 38.000 -0.475 0.000 1.367 98 I HN 0.304 nan 8.210 nan 0.000 0.577 99 D N 6.455 126.685 120.400 -0.283 0.000 2.483 99 D HA 0.043 4.683 4.640 0.001 0.000 0.220 99 D C 0.651 176.801 176.300 -0.249 0.000 1.173 99 D CA -0.113 53.770 54.000 -0.195 0.000 0.964 99 D CB 0.307 41.034 40.800 -0.122 0.000 1.046 99 D HN 0.350 nan 8.370 nan 0.000 0.517 100 Y N 1.137 121.316 120.300 -0.201 0.000 2.333 100 Y HA -0.136 4.414 4.550 0.001 0.000 0.290 100 Y C 2.041 177.857 175.900 -0.140 0.000 1.144 100 Y CA 0.742 58.654 58.100 -0.313 0.000 1.228 100 Y CB 0.150 38.083 38.460 -0.879 0.000 0.985 100 Y HN 0.349 nan 8.280 nan 0.000 0.542 101 D N 0.051 120.466 120.400 0.025 0.000 2.218 101 D HA -0.139 4.502 4.640 0.001 0.000 0.204 101 D C 1.709 178.036 176.300 0.046 0.000 0.976 101 D CA 1.138 55.177 54.000 0.065 0.000 0.853 101 D CB -0.055 40.763 40.800 0.031 0.000 0.939 101 D HN 0.411 nan 8.370 nan 0.000 0.481 102 K N 0.097 120.491 120.400 -0.009 0.000 2.167 102 K HA 0.013 4.334 4.320 0.001 0.000 0.203 102 K C 1.968 178.528 176.600 -0.067 0.000 1.052 102 K CA 0.084 56.343 56.287 -0.046 0.000 0.956 102 K CB 0.277 32.729 32.500 -0.081 0.000 0.735 102 K HN 0.057 nan 8.250 nan 0.000 0.451 103 L N 1.100 122.309 121.223 -0.023 0.000 2.141 103 L HA -0.111 4.229 4.340 0.001 0.000 0.209 103 L C 2.158 179.082 176.870 0.089 0.000 1.094 103 L CA 1.505 56.331 54.840 -0.024 0.000 0.763 103 L CB -0.806 41.383 42.059 0.218 0.000 0.908 103 L HN 0.207 nan 8.230 nan 0.000 0.437 104 I N -0.862 119.812 120.570 0.174 0.000 2.179 104 I HA -0.266 3.905 4.170 0.001 0.000 0.242 104 I C 2.463 178.615 176.117 0.059 0.000 1.088 104 I CA 0.895 62.288 61.300 0.155 0.000 1.357 104 I CB -0.198 37.906 38.000 0.174 0.000 1.051 104 I HN 0.017 nan 8.210 nan 0.000 0.409 105 V N 0.854 120.775 119.914 0.010 0.000 2.358 105 V HA -0.268 3.852 4.120 0.001 0.000 0.246 105 V C 2.609 178.657 176.094 -0.077 0.000 1.047 105 V CA 1.930 64.215 62.300 -0.025 0.000 1.035 105 V CB -0.832 30.971 31.823 -0.033 0.000 0.658 105 V HN 0.432 nan 8.190 nan 0.000 0.452 106 R N -0.375 120.022 120.500 -0.171 0.000 2.073 106 R HA -0.169 4.171 4.340 0.001 0.000 0.234 106 R C 2.127 178.235 176.300 -0.319 0.000 1.134 106 R CA 2.076 57.984 56.100 -0.319 0.000 0.952 106 R CB -0.265 29.707 30.300 -0.546 0.000 0.850 106 R HN 0.438 nan 8.270 nan 0.000 0.433 107 F N -0.533 119.378 119.950 -0.065 0.000 2.569 107 F HA 0.302 4.830 4.527 0.001 0.000 0.295 107 F C 1.639 177.396 175.800 -0.071 0.000 1.115 107 F CA 0.913 58.860 58.000 -0.089 0.000 1.450 107 F CB 0.241 39.153 39.000 -0.146 0.000 1.107 107 F HN 0.379 nan 8.300 nan 0.000 0.563 108 G N 0.483 109.339 108.800 0.093 0.000 2.132 108 G HA2 -0.260 3.701 3.960 0.001 0.000 0.228 108 G HA3 -0.260 3.701 3.960 0.001 0.000 0.228 108 G C 0.423 175.342 174.900 0.031 0.000 1.000 108 G CA 0.283 45.410 45.100 0.045 0.000 0.693 108 G HN 0.555 nan 8.290 nan 0.000 0.515 109 S N -0.906 114.815 115.700 0.034 0.000 2.671 109 S HA 0.833 5.304 4.470 0.001 0.000 0.272 109 S C 0.371 174.933 174.600 -0.064 0.000 1.174 109 S CA 0.235 58.424 58.200 -0.017 0.000 1.004 109 S CB 1.817 65.001 63.200 -0.026 0.000 1.077 109 S HN 0.790 nan 8.310 nan 0.000 0.553 110 S N 0.478 116.070 115.700 -0.180 0.000 2.501 110 S HA 0.536 5.006 4.470 0.001 0.000 0.301 110 S C -0.494 174.066 174.600 -0.068 0.000 1.096 110 S CA -0.816 57.273 58.200 -0.185 0.000 1.063 110 S CB 1.293 64.249 63.200 -0.407 0.000 1.042 110 S HN 0.736 nan 8.310 nan 0.000 0.494 111 K N 2.265 122.698 120.400 0.056 0.000 2.298 111 K HA 0.286 4.606 4.320 0.001 0.000 0.280 111 K C -0.831 175.887 176.600 0.197 0.000 1.032 111 K CA 0.028 56.398 56.287 0.138 0.000 0.958 111 K CB 0.050 32.632 32.500 0.136 0.000 0.978 111 K HN 0.570 nan 8.250 nan 0.000 0.472 112 I N 5.458 126.150 120.570 0.204 0.000 2.347 112 I HA 0.058 4.228 4.170 0.001 0.000 0.294 112 I C -0.038 176.158 176.117 0.131 0.000 1.090 112 I CA -0.473 60.935 61.300 0.181 0.000 1.314 112 I CB 0.194 38.278 38.000 0.140 0.000 1.423 112 I HN 0.773 nan 8.210 nan 0.000 0.503 113 D N 5.335 125.801 120.400 0.109 0.000 2.478 113 D HA 0.153 4.793 4.640 0.001 0.000 0.263 113 D C 0.899 177.239 176.300 0.067 0.000 1.153 113 D CA -0.764 53.287 54.000 0.084 0.000 1.038 113 D CB 0.860 41.706 40.800 0.077 0.000 1.120 113 D HN 0.069 nan 8.370 nan 0.000 0.564 114 K N -0.169 120.265 120.400 0.057 0.000 2.063 114 K HA -0.198 4.122 4.320 0.001 0.000 0.208 114 K C 1.688 178.317 176.600 0.047 0.000 1.048 114 K CA 1.715 58.032 56.287 0.050 0.000 0.928 114 K CB -0.294 32.232 32.500 0.043 0.000 0.713 114 K HN 0.537 nan 8.250 nan 0.000 0.442 115 E N 0.484 120.711 120.200 0.045 0.000 2.118 115 E HA -0.221 4.129 4.350 0.001 0.000 0.195 115 E C 2.025 178.648 176.600 0.039 0.000 0.992 115 E CA 1.116 57.541 56.400 0.041 0.000 0.804 115 E CB -0.684 29.040 29.700 0.040 0.000 0.741 115 E HN 0.316 nan 8.360 nan 0.000 0.458 116 L N 1.200 122.444 121.223 0.035 0.000 2.072 116 L HA -0.006 4.334 4.340 0.001 0.000 0.205 116 L C 2.388 179.279 176.870 0.034 0.000 1.079 116 L CA 1.244 56.091 54.840 0.011 0.000 0.752 116 L CB -0.403 41.637 42.059 -0.031 0.000 0.906 116 L HN 0.014 nan 8.230 nan 0.000 0.436 117 I N -0.096 120.506 120.570 0.053 0.000 2.226 117 I HA -0.294 3.877 4.170 0.001 0.000 0.245 117 I C 1.989 178.152 176.117 0.077 0.000 1.100 117 I CA 1.088 62.435 61.300 0.078 0.000 1.374 117 I CB -0.533 37.512 38.000 0.075 0.000 1.057 117 I HN 0.373 nan 8.210 nan 0.000 0.413 118 N N 0.752 119.488 118.700 0.060 0.000 2.188 118 N HA -0.179 4.562 4.740 0.001 0.000 0.184 118 N C 1.887 177.431 175.510 0.056 0.000 1.018 118 N CA 1.028 54.111 53.050 0.055 0.000 0.858 118 N CB -0.406 38.108 38.487 0.045 0.000 0.989 118 N HN 0.334 nan 8.380 nan 0.000 0.426 119 R N 0.859 121.391 120.500 0.055 0.000 2.096 119 R HA 0.042 4.382 4.340 0.001 0.000 0.235 119 R C 2.101 178.447 176.300 0.077 0.000 1.127 119 R CA 0.821 56.957 56.100 0.059 0.000 0.968 119 R CB -0.185 30.144 30.300 0.048 0.000 0.861 119 R HN 0.168 nan 8.270 nan 0.000 0.440 120 I N 0.571 121.194 120.570 0.089 0.000 2.286 120 I HA -0.248 3.923 4.170 0.001 0.000 0.248 120 I C 2.469 178.610 176.117 0.041 0.000 1.115 120 I CA 1.468 62.835 61.300 0.111 0.000 1.392 120 I CB -0.292 37.818 38.000 0.182 0.000 1.065 120 I HN 0.382 nan 8.210 nan 0.000 0.418 121 E N 1.299 121.538 120.200 0.065 0.000 2.072 121 E HA -0.217 4.133 4.350 0.001 0.000 0.191 121 E C 2.380 178.993 176.600 0.020 0.000 0.985 121 E CA 1.091 57.519 56.400 0.047 0.000 0.801 121 E CB 0.070 29.808 29.700 0.064 0.000 0.750 121 E HN 0.350 nan 8.360 nan 0.000 0.452 122 R N 0.092 120.614 120.500 0.037 0.000 2.075 122 R HA -0.070 4.270 4.340 0.001 0.000 0.232 122 R C 2.474 178.802 176.300 0.048 0.000 1.126 122 R CA 1.047 57.170 56.100 0.039 0.000 0.963 122 R CB -0.353 29.975 30.300 0.047 0.000 0.858 122 R HN 0.203 nan 8.270 nan 0.000 0.435 123 A N 0.868 123.730 122.820 0.070 0.000 1.902 123 A HA -0.182 4.138 4.320 0.001 0.000 0.217 123 A C 2.274 179.911 177.584 0.090 0.000 1.181 123 A CA 2.186 54.310 52.037 0.145 0.000 0.623 123 A CB -0.736 18.411 19.000 0.244 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 T N -5.043 109.440 114.554 -0.119 0.000 3.044 124 T HA 0.386 4.737 4.350 0.001 0.000 0.255 124 T C 1.522 176.145 174.700 -0.127 0.000 1.073 124 T CA 1.177 63.126 62.100 -0.252 0.000 1.125 124 T CB -0.030 68.468 68.868 -0.616 0.000 0.908 124 T HN 1.763 nan 8.240 nan 0.000 0.480 125 G N 1.233 109.993 108.800 -0.066 0.000 2.148 125 G HA2 -0.191 3.769 3.960 0.001 0.000 0.254 125 G HA3 -0.191 3.769 3.960 0.001 0.000 0.254 125 G C -0.167 174.717 174.900 -0.027 0.000 0.981 125 G CA 0.112 45.195 45.100 -0.029 0.000 0.670 125 G HN 0.680 nan 8.290 nan 0.000 0.528 126 Q N -0.610 119.166 119.800 -0.040 0.000 2.301 126 Q HA 0.477 4.818 4.340 0.001 0.000 0.267 126 Q C 0.340 176.407 176.000 0.112 0.000 1.035 126 Q CA -0.979 54.837 55.803 0.021 0.000 0.856 126 Q CB 1.595 30.317 28.738 -0.027 0.000 1.337 126 Q HN 0.440 nan 8.270 nan 0.000 0.450 127 R N 2.628 123.213 120.500 0.142 0.000 2.489 127 R HA 0.165 4.505 4.340 0.001 0.000 0.287 127 R C -2.004 174.433 176.300 0.228 0.000 1.053 127 R CA -1.060 55.120 56.100 0.135 0.000 1.036 127 R CB 0.247 30.597 30.300 0.084 0.000 0.966 127 R HN 0.312 nan 8.270 nan 0.000 0.432 128 P HA -0.073 nan 4.420 nan 0.000 0.268 128 P C -0.649 176.551 177.300 -0.166 0.000 1.204 128 P CA 0.148 63.318 63.100 0.117 0.000 0.768 128 P CB 0.495 32.251 31.700 0.093 0.000 0.842 129 H N 3.990 122.522 119.070 -0.897 0.000 2.998 129 H HA -0.101 4.456 4.556 0.001 0.000 0.353 129 H C 1.712 176.755 175.328 -0.474 0.000 1.099 129 H CA 0.608 56.032 56.048 -1.040 0.000 1.393 129 H CB 0.653 29.289 29.762 -1.877 0.000 1.343 129 H HN 0.590 nan 8.280 nan 0.000 0.609 130 H N 3.520 122.173 119.070 -0.696 0.000 2.518 130 H HA -0.120 4.436 4.556 0.001 0.000 0.289 130 H C 1.343 176.717 175.328 0.076 0.000 1.051 130 H CA 0.705 56.586 56.048 -0.278 0.000 1.280 130 H CB -0.292 29.277 29.762 -0.321 0.000 1.380 130 H HN 0.347 nan 8.280 nan 0.000 0.566 131 F N 1.202 121.097 119.950 -0.092 0.000 2.259 131 F HA 0.037 4.564 4.527 0.001 0.000 0.298 131 F C 2.563 178.273 175.800 -0.150 0.000 1.088 131 F CA 0.208 58.096 58.000 -0.188 0.000 1.358 131 F CB -0.634 38.194 39.000 -0.288 0.000 1.040 131 F HN 0.138 nan 8.300 nan 0.000 0.505 132 L N -0.672 120.601 121.223 0.083 0.000 2.095 132 L HA -0.080 4.260 4.340 0.001 0.000 0.204 132 L C 2.518 179.415 176.870 0.044 0.000 1.080 132 L CA 0.822 55.698 54.840 0.060 0.000 0.759 132 L CB -0.434 41.671 42.059 0.077 0.000 0.914 132 L HN -0.045 nan 8.230 nan 0.000 0.439 133 R N 0.166 120.682 120.500 0.027 0.000 2.148 133 R HA -0.089 4.252 4.340 0.001 0.000 0.227 133 R C 1.712 178.021 176.300 0.016 0.000 1.103 133 R CA 0.931 57.045 56.100 0.022 0.000 0.983 133 R CB -0.144 30.164 30.300 0.014 0.000 0.874 133 R HN 0.364 nan 8.270 nan 0.000 0.451 134 R N -0.528 119.976 120.500 0.008 0.000 2.432 134 R HA 0.139 4.479 4.340 0.001 0.000 0.260 134 R C 0.642 176.888 176.300 -0.089 0.000 0.935 134 R CA 0.432 56.510 56.100 -0.037 0.000 1.080 134 R CB 1.057 31.324 30.300 -0.054 0.000 1.155 134 R HN 0.314 nan 8.270 nan 0.000 0.531 135 G N 1.432 110.199 108.800 -0.055 0.000 2.147 135 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 135 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 135 G C 0.753 175.545 174.900 -0.180 0.000 1.005 135 G CA -0.018 45.041 45.100 -0.070 0.000 0.713 135 G HN 0.195 nan 8.290 nan 0.000 0.515 136 I N -0.906 119.515 120.570 -0.247 0.000 2.233 136 I HA 0.159 4.329 4.170 0.001 0.000 0.243 136 I C 1.152 177.009 176.117 -0.434 0.000 1.093 136 I CA 0.908 61.922 61.300 -0.476 0.000 1.380 136 I CB -0.637 36.948 38.000 -0.692 0.000 1.067 136 I HN 0.187 nan 8.210 nan 0.000 0.413 137 F N 1.508 121.279 119.950 -0.298 0.000 2.308 137 F HA 0.167 4.695 4.527 0.001 0.000 0.370 137 F C 0.901 176.631 175.800 -0.117 0.000 1.100 137 F CA -0.730 57.083 58.000 -0.312 0.000 1.108 137 F CB 0.569 39.187 39.000 -0.638 0.000 1.293 137 F HN -0.054 nan 8.300 nan 0.000 0.478 138 F N 0.122 120.014 119.950 -0.098 0.000 2.746 138 F HA 0.440 4.968 4.527 0.001 0.000 0.313 138 F C 0.385 176.223 175.800 0.062 0.000 1.095 138 F CA -0.258 57.718 58.000 -0.040 0.000 1.224 138 F CB 0.033 38.952 39.000 -0.135 0.000 1.060 138 F HN 0.236 nan 8.300 nan 0.000 0.584 139 S N 0.702 115.963 115.700 -0.731 0.000 2.634 139 S HA 0.656 5.126 4.470 0.001 0.000 0.296 139 S C -1.257 173.331 174.600 -0.020 0.000 1.104 139 S CA -0.298 57.684 58.200 -0.365 0.000 0.920 139 S CB 1.206 64.018 63.200 -0.647 0.000 1.111 139 S HN 0.615 nan 8.310 nan 0.000 0.493 140 H N 1.089 120.144 119.070 -0.025 0.000 2.918 140 H HA 0.575 5.132 4.556 0.001 0.000 0.303 140 H C -1.664 173.628 175.328 -0.060 0.000 1.380 140 H CA -0.990 54.979 56.048 -0.132 0.000 1.134 140 H CB 1.000 30.692 29.762 -0.117 0.000 1.842 140 H HN 0.663 nan 8.280 nan 0.000 0.533 141 R N 1.494 121.901 120.500 -0.155 0.000 2.515 141 R HA 0.241 4.582 4.340 0.001 0.000 0.291 141 R C -1.181 175.150 176.300 0.052 0.000 1.046 141 R CA -0.517 55.505 56.100 -0.131 0.000 0.914 141 R CB 1.378 31.633 30.300 -0.075 0.000 1.191 141 R HN 0.841 nan 8.270 nan 0.000 0.435 145 Q N 1.597 121.374 119.800 -0.038 0.000 2.079 145 Q HA 0.034 4.375 4.340 0.001 0.000 0.200 145 Q C 1.618 177.575 176.000 -0.071 0.000 0.974 145 Q CA 1.601 57.384 55.803 -0.033 0.000 0.840 145 Q CB 0.283 29.006 28.738 -0.024 0.000 0.898 145 Q HN 0.081 nan 8.270 nan 0.000 0.430 146 V N 1.004 120.818 119.914 -0.168 0.000 2.343 146 V HA -0.273 3.847 4.120 0.001 0.000 0.247 146 V C 2.254 178.238 176.094 -0.183 0.000 1.051 146 V CA 1.491 63.609 62.300 -0.303 0.000 1.036 146 V CB -0.428 31.011 31.823 -0.639 0.000 0.654 146 V HN 0.398 nan 8.190 nan 0.000 0.451 147 L N -0.474 120.675 121.223 -0.124 0.000 2.156 147 L HA -0.129 4.211 4.340 0.001 0.000 0.208 147 L C 2.347 179.281 176.870 0.106 0.000 1.095 147 L CA 1.192 56.053 54.840 0.036 0.000 0.770 147 L CB -0.690 41.386 42.059 0.028 0.000 0.914 147 L HN 0.330 nan 8.230 nan 0.000 0.439 148 D N 0.481 120.911 120.400 0.050 0.000 2.104 148 D HA -0.185 4.456 4.640 0.001 0.000 0.194 148 D C 2.223 178.568 176.300 0.076 0.000 0.994 148 D CA 1.658 55.691 54.000 0.056 0.000 0.830 148 D CB 0.003 40.822 40.800 0.032 0.000 0.959 148 D HN 0.321 nan 8.370 nan 0.000 0.452 149 A N 0.051 122.920 122.820 0.082 0.000 1.873 149 A HA -0.204 4.117 4.320 0.001 0.000 0.215 149 A C 2.223 179.900 177.584 0.154 0.000 1.186 149 A CA 1.170 53.269 52.037 0.103 0.000 0.616 149 A CB -1.083 17.982 19.000 0.108 0.000 0.823 149 A HN 0.280 nan 8.150 nan 0.000 0.442 150 Y N 0.862 121.228 120.300 0.111 0.000 2.128 150 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 150 Y C 2.250 178.228 175.900 0.129 0.000 1.154 150 Y CA 2.311 60.517 58.100 0.176 0.000 1.149 150 Y CB -0.284 38.339 38.460 0.271 0.000 0.976 150 Y HN 0.474 nan 8.280 nan 0.000 0.505 151 E N -0.571 119.737 120.200 0.179 0.000 2.268 151 E HA -0.178 4.172 4.350 0.001 0.000 0.195 151 E C 0.681 177.282 176.600 0.001 0.000 0.995 151 E CA 1.053 57.502 56.400 0.082 0.000 0.836 151 E CB -0.168 29.603 29.700 0.119 0.000 0.763 151 E HN 0.482 nan 8.360 nan 0.000 0.491 152 N N 0.469 119.172 118.700 0.005 0.000 2.376 152 N HA 0.028 4.768 4.740 0.001 0.000 0.249 152 N C -0.902 174.587 175.510 -0.034 0.000 1.140 152 N CA -0.004 53.041 53.050 -0.007 0.000 0.870 152 N CB 0.579 39.075 38.487 0.015 0.000 1.124 152 N HN -0.106 nan 8.380 nan 0.000 0.505 153 K N -0.506 119.838 120.400 -0.094 0.000 3.069 153 K HA -0.186 4.134 4.320 0.001 0.000 0.267 153 K C -0.808 175.756 176.600 -0.060 0.000 1.082 153 K CA 0.714 56.932 56.287 -0.115 0.000 0.782 153 K CB -1.618 30.836 32.500 -0.078 0.000 1.230 153 K HN 0.235 nan 8.250 nan 0.000 0.488 154 K N 0.306 120.696 120.400 -0.018 0.000 2.484 154 K HA 0.322 4.642 4.320 0.001 0.000 0.226 154 K C -2.476 174.190 176.600 0.110 0.000 1.031 154 K CA -1.951 54.359 56.287 0.039 0.000 1.026 154 K CB 1.494 34.026 32.500 0.052 0.000 1.412 154 K HN -0.047 nan 8.250 nan 0.000 0.492 155 P HA 0.086 nan 4.420 nan 0.000 0.271 155 P C -0.373 177.053 177.300 0.209 0.000 1.238 155 P CA -0.077 63.115 63.100 0.154 0.000 0.794 155 P CB 0.383 32.103 31.700 0.034 0.000 0.959 156 F N -1.372 118.644 119.950 0.111 0.000 2.790 156 F HA 0.797 5.325 4.527 0.001 0.000 0.337 156 F C -1.090 174.802 175.800 0.154 0.000 1.163 156 F CA -1.346 56.692 58.000 0.063 0.000 0.997 156 F CB 0.826 39.787 39.000 -0.065 0.000 1.437 156 F HN 0.384 nan 8.300 nan 0.000 0.512 157 Y N -0.250 120.102 120.300 0.087 0.000 2.609 157 Y HA 0.819 5.369 4.550 0.001 0.000 0.342 157 Y C -1.944 174.066 175.900 0.183 0.000 1.058 157 Y CA -2.255 55.868 58.100 0.039 0.000 1.055 157 Y CB 1.112 39.659 38.460 0.145 0.000 1.292 157 Y HN 0.723 nan 8.280 nan 0.000 0.476 158 L N 3.039 124.330 121.223 0.114 0.000 2.334 158 L HA 0.460 4.801 4.340 0.001 0.000 0.275 158 L C -1.269 175.651 176.870 0.083 0.000 1.036 158 L CA -1.052 53.800 54.840 0.020 0.000 0.807 158 L CB 1.484 43.574 42.059 0.051 0.000 1.231 158 L HN 0.762 nan 8.230 nan 0.000 0.438 159 Y N 1.739 121.954 120.300 -0.142 0.000 2.386 159 Y HA 0.631 5.181 4.550 0.001 0.000 0.334 159 Y C -0.705 175.168 175.900 -0.044 0.000 1.002 159 Y CA -0.792 57.284 58.100 -0.039 0.000 1.068 159 Y CB 2.044 40.481 38.460 -0.039 0.000 1.203 159 Y HN 0.572 nan 8.280 nan 0.000 0.443 160 T N 3.264 117.646 114.554 -0.286 0.000 2.792 160 T HA 0.852 5.203 4.350 0.001 0.000 0.303 160 T C -0.888 173.676 174.700 -0.225 0.000 1.310 160 T CA -0.014 61.824 62.100 -0.437 0.000 1.007 160 T CB 1.472 70.181 68.868 -0.265 0.000 1.335 160 T HN 1.165 nan 8.240 nan 0.000 0.504 161 G N 1.111 109.812 108.800 -0.165 0.000 2.827 161 G HA2 0.767 4.727 3.960 0.001 0.000 0.296 161 G HA3 0.767 4.727 3.960 0.001 0.000 0.296 161 G C -1.788 173.164 174.900 0.088 0.000 1.362 161 G CA -0.519 44.588 45.100 0.011 0.000 0.809 161 G HN 0.651 nan 8.290 nan 0.000 0.522 162 R N -0.790 119.761 120.500 0.085 0.000 2.633 162 R HA 0.418 4.759 4.340 0.001 0.000 0.256 162 R C -0.644 175.660 176.300 0.007 0.000 1.131 162 R CA -0.329 55.822 56.100 0.086 0.000 0.994 162 R CB 1.230 31.638 30.300 0.179 0.000 1.261 162 R HN 1.052 nan 8.270 nan 0.000 0.446 163 G N 4.245 113.030 108.800 -0.025 0.000 2.391 163 G HA2 0.391 4.352 3.960 0.001 0.000 0.305 163 G HA3 0.391 4.352 3.960 0.001 0.000 0.305 163 G C -2.345 172.518 174.900 -0.062 0.000 1.072 163 G CA -1.088 43.986 45.100 -0.043 0.000 1.016 163 G HN 0.260 nan 8.290 nan 0.000 0.418 164 P HA -0.005 nan 4.420 nan 0.000 0.256 164 P C 0.166 177.435 177.300 -0.051 0.000 1.173 164 P CA 0.604 63.667 63.100 -0.063 0.000 0.768 164 P CB 0.809 32.477 31.700 -0.053 0.000 0.758 165 S N 2.524 118.186 115.700 -0.064 0.000 2.621 165 S HA 0.366 4.837 4.470 0.001 0.000 0.302 165 S C 0.134 174.711 174.600 -0.039 0.000 1.093 165 S CA -0.612 57.562 58.200 -0.044 0.000 1.017 165 S CB 0.657 63.829 63.200 -0.047 0.000 1.077 165 S HN 0.191 nan 8.310 nan 0.000 0.517 166 S N 3.097 118.781 115.700 -0.027 0.000 4.051 166 S HA 0.120 4.591 4.470 0.001 0.000 0.215 166 S C 0.079 174.648 174.600 -0.051 0.000 1.289 166 S CA 0.014 58.194 58.200 -0.033 0.000 0.907 166 S CB -1.021 62.163 63.200 -0.026 0.000 1.603 166 S HN 0.780 nan 8.310 nan 0.000 0.453 167 E N -0.240 119.930 120.200 -0.050 0.000 2.403 167 E HA -0.286 4.064 4.350 0.001 0.000 0.241 167 E C 0.308 176.866 176.600 -0.070 0.000 1.201 167 E CA 0.485 56.855 56.400 -0.051 0.000 0.721 167 E CB -1.456 28.213 29.700 -0.052 0.000 1.245 167 E HN 0.718 nan 8.360 nan 0.000 0.392 171 V N -1.527 118.344 119.914 -0.071 0.000 2.546 171 V HA -0.103 4.018 4.120 0.001 0.000 0.254 171 V C 2.051 177.862 176.094 -0.471 0.000 1.076 171 V CA 2.092 64.265 62.300 -0.212 0.000 1.087 171 V CB -1.384 30.318 31.823 -0.201 0.000 0.674 171 V HN 0.969 nan 8.190 nan 0.000 0.470 172 G N -0.541 107.861 108.800 -0.664 0.000 2.432 172 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 172 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 172 G C 1.251 175.746 174.900 -0.675 0.000 1.135 172 G CA 1.018 45.307 45.100 -1.352 0.000 0.767 172 G HN 0.702 nan 8.290 nan 0.000 0.550 173 H N -0.269 118.537 119.070 -0.440 0.000 2.491 173 H HA 0.157 4.714 4.556 0.001 0.000 0.290 173 H C 2.454 177.795 175.328 0.021 0.000 1.050 173 H CA 0.152 56.068 56.048 -0.220 0.000 1.309 173 H CB 0.087 29.708 29.762 -0.235 0.000 1.392 173 H HN 0.238 nan 8.280 nan 0.000 0.554 174 L N 0.201 121.474 121.223 0.084 0.000 2.141 174 L HA -0.168 4.172 4.340 0.001 0.000 0.209 174 L C 1.769 178.815 176.870 0.294 0.000 1.094 174 L CA 0.177 55.159 54.840 0.238 0.000 0.763 174 L CB -0.213 41.953 42.059 0.178 0.000 0.908 174 L HN 0.343 nan 8.230 nan 0.000 0.437 175 I N 0.750 121.389 120.570 0.116 0.000 2.074 175 I HA -0.254 3.917 4.170 0.001 0.000 0.238 175 I C 0.047 176.355 176.117 0.319 0.000 1.037 175 I CA 2.113 63.505 61.300 0.153 0.000 1.301 175 I CB -2.896 34.993 38.000 -0.185 0.000 1.016 175 I HN 0.240 nan 8.210 nan 0.000 0.400 176 P HA -0.158 nan 4.420 nan 0.000 0.219 176 P C 2.022 179.391 177.300 0.115 0.000 1.150 176 P CA 1.600 64.794 63.100 0.157 0.000 0.814 176 P CB -0.205 31.432 31.700 -0.105 0.000 0.787 177 F N -0.105 120.030 119.950 0.310 0.000 2.186 177 F HA -0.034 4.493 4.527 0.001 0.000 0.299 177 F C 2.610 178.614 175.800 0.340 0.000 1.090 177 F CA 0.862 59.096 58.000 0.390 0.000 1.307 177 F CB -1.267 37.944 39.000 0.352 0.000 1.019 177 F HN -0.225 nan 8.300 nan 0.000 0.489 178 I N -1.371 119.476 120.570 0.463 0.000 2.226 178 I HA -0.322 3.849 4.170 0.001 0.000 0.245 178 I C 2.370 178.655 176.117 0.280 0.000 1.100 178 I CA 1.222 62.725 61.300 0.338 0.000 1.374 178 I CB -0.421 37.823 38.000 0.407 0.000 1.057 178 I HN 0.042 nan 8.210 nan 0.000 0.413 179 F N 1.589 121.631 119.950 0.153 0.000 2.146 179 F HA -0.193 4.335 4.527 0.001 0.000 0.298 179 F C 2.598 178.432 175.800 0.057 0.000 1.096 179 F CA 1.736 59.695 58.000 -0.070 0.000 1.275 179 F CB -0.721 38.180 39.000 -0.165 0.000 1.008 179 F HN -0.047 nan 8.300 nan 0.000 0.480 180 T N 0.504 115.149 114.554 0.151 0.000 2.788 180 T HA -0.202 4.149 4.350 0.001 0.000 0.268 180 T C 2.153 177.010 174.700 0.262 0.000 1.044 180 T CA 1.392 63.568 62.100 0.126 0.000 1.139 180 T CB -0.267 68.735 68.868 0.223 0.000 0.867 180 T HN 0.081 nan 8.240 nan 0.000 0.454 181 K N -0.110 120.519 120.400 0.383 0.000 2.097 181 K HA -0.124 4.196 4.320 0.001 0.000 0.206 181 K C 2.117 178.789 176.600 0.121 0.000 1.049 181 K CA 1.094 57.514 56.287 0.222 0.000 0.933 181 K CB -0.383 31.990 32.500 -0.211 0.000 0.717 181 K HN 0.514 nan 8.250 nan 0.000 0.442 182 W N 1.664 122.912 121.300 -0.087 0.000 2.381 182 W HA -0.104 4.557 4.660 0.001 0.000 0.301 182 W C 1.774 178.198 176.519 -0.158 0.000 1.205 182 W CA 1.135 58.408 57.345 -0.119 0.000 1.285 182 W CB -0.343 29.020 29.460 -0.162 0.000 1.133 182 W HN -0.030 nan 8.180 nan 0.000 0.521 183 L N 0.358 121.450 121.223 -0.219 0.000 2.046 183 L HA -0.270 4.071 4.340 0.001 0.000 0.208 183 L C 2.732 179.533 176.870 -0.115 0.000 1.077 183 L CA 2.000 56.687 54.840 -0.254 0.000 0.747 183 L CB -1.058 40.871 42.059 -0.218 0.000 0.896 183 L HN 0.144 nan 8.230 nan 0.000 0.432 184 Q N -0.024 119.747 119.800 -0.048 0.000 2.124 184 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 184 Q C 1.614 177.576 176.000 -0.064 0.000 0.977 184 Q CA 1.827 57.633 55.803 0.004 0.000 0.850 184 Q CB 0.128 28.944 28.738 0.130 0.000 0.901 184 Q HN 0.467 nan 8.270 nan 0.000 0.429 185 D N -0.159 120.155 120.400 -0.142 0.000 2.123 185 D HA -0.130 4.511 4.640 0.001 0.000 0.200 185 D C 1.984 178.107 176.300 -0.295 0.000 0.976 185 D CA 1.618 55.511 54.000 -0.178 0.000 0.831 185 D CB -0.114 40.592 40.800 -0.158 0.000 0.974 185 D HN 0.367 nan 8.370 nan 0.000 0.469 186 V N -1.828 117.745 119.914 -0.569 0.000 2.719 186 V HA -0.045 4.076 4.120 0.001 0.000 0.252 186 V C 1.796 177.517 176.094 -0.621 0.000 1.065 186 V CA 1.152 63.032 62.300 -0.700 0.000 1.086 186 V CB -0.783 30.298 31.823 -1.237 0.000 0.700 186 V HN -0.074 nan 8.190 nan 0.000 0.467 187 F N 0.739 120.472 119.950 -0.363 0.000 2.717 187 F HA 0.391 4.918 4.527 0.001 0.000 0.295 187 F C 1.189 176.925 175.800 -0.106 0.000 1.117 187 F CA 0.072 57.888 58.000 -0.306 0.000 1.361 187 F CB -0.310 38.449 39.000 -0.402 0.000 1.112 187 F HN 0.388 nan 8.300 nan 0.000 0.594 188 N N 0.887 119.592 118.700 0.009 0.000 2.681 188 N HA -0.163 4.577 4.740 0.001 0.000 0.259 188 N C -1.021 174.480 175.510 -0.014 0.000 1.066 188 N CA 0.703 53.754 53.050 0.001 0.000 0.717 188 N CB -0.972 37.526 38.487 0.019 0.000 0.885 188 N HN 0.157 nan 8.380 nan 0.000 0.547 189 V N -1.632 118.235 119.914 -0.077 0.000 3.074 189 V HA 0.904 5.025 4.120 0.001 0.000 0.314 189 V C -2.172 173.898 176.094 -0.041 0.000 1.117 189 V CA -1.842 60.370 62.300 -0.145 0.000 1.014 189 V CB 2.146 33.668 31.823 -0.502 0.000 1.057 189 V HN 0.160 nan 8.190 nan 0.000 0.438 190 P HA 0.475 nan 4.420 nan 0.000 0.274 190 P C -1.192 176.195 177.300 0.146 0.000 1.237 190 P CA -0.204 62.938 63.100 0.070 0.000 0.793 190 P CB 1.723 33.454 31.700 0.052 0.000 0.977 191 L N 2.711 124.005 121.223 0.119 0.000 2.431 191 L HA 0.562 4.903 4.340 0.001 0.000 0.266 191 L C -1.160 175.780 176.870 0.117 0.000 0.978 191 L CA -0.986 53.935 54.840 0.135 0.000 0.822 191 L CB 2.175 44.265 42.059 0.051 0.000 1.310 191 L HN 0.266 nan 8.230 nan 0.000 0.409 192 V N 2.584 122.603 119.914 0.175 0.000 2.495 192 V HA 0.694 4.814 4.120 0.001 0.000 0.298 192 V C -0.501 175.734 176.094 0.235 0.000 1.031 192 V CA -0.534 61.857 62.300 0.153 0.000 0.871 192 V CB 1.563 33.350 31.823 -0.059 0.000 0.988 192 V HN 0.702 nan 8.190 nan 0.000 0.432 193 I N 4.264 124.885 120.570 0.086 0.000 2.410 193 I HA 0.461 4.632 4.170 0.001 0.000 0.286 193 I C 0.088 176.029 176.117 -0.292 0.000 1.009 193 I CA -0.285 61.003 61.300 -0.020 0.000 1.111 193 I CB 1.776 39.693 38.000 -0.139 0.000 1.262 193 I HN 0.862 nan 8.210 nan 0.000 0.443 197 D N 1.578 122.048 120.400 0.117 0.000 2.144 197 D HA -0.160 4.481 4.640 0.001 0.000 0.200 197 D C 1.535 177.940 176.300 0.174 0.000 0.978 197 D CA 1.720 55.794 54.000 0.125 0.000 0.833 197 D CB -0.201 40.685 40.800 0.144 0.000 0.961 197 D HN 0.583 nan 8.370 nan 0.000 0.470 198 D N 0.897 121.426 120.400 0.216 0.000 2.178 198 D HA -0.234 4.407 4.640 0.001 0.000 0.201 198 D C 1.831 178.230 176.300 0.165 0.000 0.980 198 D CA 1.144 55.294 54.000 0.249 0.000 0.842 198 D CB -0.707 40.286 40.800 0.322 0.000 0.948 198 D HN 0.522 nan 8.370 nan 0.000 0.472 199 E N 0.719 120.906 120.200 -0.021 0.000 2.051 199 E HA -0.204 4.146 4.350 0.001 0.000 0.192 199 E C 1.695 178.318 176.600 0.038 0.000 0.991 199 E CA 0.895 57.089 56.400 -0.342 0.000 0.799 199 E CB 0.164 29.509 29.700 -0.592 0.000 0.748 199 E HN -0.022 nan 8.360 nan 0.000 0.449 200 K N 0.215 120.648 120.400 0.056 0.000 2.057 200 K HA -0.183 4.137 4.320 0.001 0.000 0.207 200 K C 2.077 178.762 176.600 0.141 0.000 1.049 200 K CA 1.189 57.534 56.287 0.097 0.000 0.931 200 K CB -0.842 31.699 32.500 0.069 0.000 0.714 200 K HN 0.333 nan 8.250 nan 0.000 0.440 201 Y N 1.755 122.087 120.300 0.053 0.000 2.165 201 Y HA -0.167 4.383 4.550 0.001 0.000 0.286 201 Y C 1.965 177.875 175.900 0.017 0.000 1.155 201 Y CA 1.368 59.492 58.100 0.039 0.000 1.164 201 Y CB -0.369 38.116 38.460 0.041 0.000 0.978 201 Y HN -0.077 nan 8.280 nan 0.000 0.513 202 L N -1.617 119.549 121.223 -0.096 0.000 2.141 202 L HA -0.209 4.131 4.340 0.001 0.000 0.209 202 L C 2.291 178.960 176.870 -0.336 0.000 1.094 202 L CA 0.928 55.593 54.840 -0.292 0.000 0.763 202 L CB -0.509 41.418 42.059 -0.221 0.000 0.908 202 L HN 0.414 nan 8.230 nan 0.000 0.437 203 W N 0.031 121.205 121.300 -0.209 0.000 2.704 203 W HA 0.075 4.736 4.660 0.001 0.000 0.266 203 W C 1.013 177.461 176.519 -0.119 0.000 1.266 203 W CA 0.082 57.339 57.345 -0.148 0.000 1.377 203 W CB 0.575 29.964 29.460 -0.119 0.000 1.082 203 W HN -0.061 nan 8.180 nan 0.000 0.608 204 K N 0.389 120.836 120.400 0.079 0.000 2.280 204 K HA 0.156 4.477 4.320 0.001 0.000 0.234 204 K C -0.886 175.691 176.600 -0.038 0.000 1.028 204 K CA -0.601 55.706 56.287 0.033 0.000 0.882 204 K CB 0.751 33.285 32.500 0.057 0.000 1.194 204 K HN -0.326 nan 8.250 nan 0.000 0.458 205 D N 1.546 121.937 120.400 -0.014 0.000 2.483 205 D HA 0.316 4.957 4.640 0.001 0.000 0.220 205 D C -0.944 175.365 176.300 0.014 0.000 1.173 205 D CA -0.027 53.960 54.000 -0.021 0.000 0.964 205 D CB -0.557 40.238 40.800 -0.009 0.000 1.046 205 D HN 0.275 nan 8.370 nan 0.000 0.517 206 L N 1.379 122.622 121.223 0.034 0.000 2.465 206 L HA 0.437 4.778 4.340 0.001 0.000 0.257 206 L C 0.552 177.545 176.870 0.205 0.000 0.988 206 L CA -1.097 53.805 54.840 0.103 0.000 0.827 206 L CB 2.203 44.335 42.059 0.123 0.000 1.397 206 L HN 0.160 nan 8.230 nan 0.000 0.410 207 T N -1.764 112.899 114.554 0.182 0.000 2.816 207 T HA 0.257 4.607 4.350 0.001 0.000 0.282 207 T C 0.867 175.682 174.700 0.192 0.000 0.993 207 T CA -0.568 61.656 62.100 0.207 0.000 0.994 207 T CB 1.110 70.039 68.868 0.101 0.000 1.025 207 T HN 0.430 nan 8.240 nan 0.000 0.529 208 L N 0.620 121.836 121.223 -0.012 0.000 2.083 208 L HA -0.016 4.325 4.340 0.001 0.000 0.209 208 L C 2.091 178.955 176.870 -0.010 0.000 1.083 208 L CA 1.854 56.573 54.840 -0.201 0.000 0.752 208 L CB -1.025 40.792 42.059 -0.403 0.000 0.899 208 L HN 0.717 nan 8.230 nan 0.000 0.433 209 D N -1.160 119.250 120.400 0.016 0.000 2.144 209 D HA -0.177 4.463 4.640 0.001 0.000 0.200 209 D C 2.214 178.590 176.300 0.128 0.000 0.978 209 D CA 1.001 55.045 54.000 0.073 0.000 0.833 209 D CB -0.005 40.822 40.800 0.043 0.000 0.961 209 D HN 0.484 nan 8.370 nan 0.000 0.470 210 Q N 0.226 120.086 119.800 0.101 0.000 2.119 210 Q HA -0.036 4.304 4.340 0.001 0.000 0.201 210 Q C 2.199 178.257 176.000 0.097 0.000 0.972 210 Q CA 1.277 57.134 55.803 0.090 0.000 0.847 210 Q CB -0.067 28.718 28.738 0.079 0.000 0.903 210 Q HN 0.203 nan 8.270 nan 0.000 0.433 211 A N 0.413 123.311 122.820 0.130 0.000 1.877 211 A HA -0.232 4.089 4.320 0.001 0.000 0.216 211 A C 1.925 179.578 177.584 0.116 0.000 1.186 211 A CA 1.408 53.523 52.037 0.130 0.000 0.620 211 A CB -0.926 18.189 19.000 0.190 0.000 0.822 211 A HN 0.497 nan 8.150 nan 0.000 0.443 212 Y N 0.958 121.270 120.300 0.020 0.000 2.165 212 Y HA -0.100 4.451 4.550 0.001 0.000 0.286 212 Y C 2.457 178.360 175.900 0.005 0.000 1.155 212 Y CA 1.446 59.551 58.100 0.009 0.000 1.164 212 Y CB -0.811 37.650 38.460 0.001 0.000 0.978 212 Y HN 0.227 nan 8.280 nan 0.000 0.513 213 G N -0.225 108.593 108.800 0.031 0.000 2.440 213 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 213 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 213 G C 1.344 176.180 174.900 -0.107 0.000 1.154 213 G CA 1.213 46.282 45.100 -0.053 0.000 0.767 213 G HN 0.397 nan 8.290 nan 0.000 0.552 214 D N 0.916 121.278 120.400 -0.065 0.000 2.144 214 D HA 0.002 4.642 4.640 0.001 0.000 0.200 214 D C 2.808 179.038 176.300 -0.117 0.000 0.978 214 D CA 1.107 55.065 54.000 -0.070 0.000 0.833 214 D CB -0.427 40.354 40.800 -0.032 0.000 0.961 214 D HN 0.308 nan 8.370 nan 0.000 0.470 215 A N 0.665 123.392 122.820 -0.155 0.000 1.877 215 A HA -0.147 4.173 4.320 0.001 0.000 0.216 215 A C 2.524 179.960 177.584 -0.246 0.000 1.186 215 A CA 1.308 53.230 52.037 -0.192 0.000 0.620 215 A CB -0.815 18.066 19.000 -0.199 0.000 0.822 215 A HN 0.146 nan 8.150 nan 0.000 0.443 216 V N -0.056 119.651 119.914 -0.346 0.000 2.407 216 V HA -0.222 3.899 4.120 0.001 0.000 0.248 216 V C 2.602 178.587 176.094 -0.182 0.000 1.055 216 V CA 2.390 64.516 62.300 -0.291 0.000 1.049 216 V CB -0.694 30.926 31.823 -0.339 0.000 0.662 216 V HN 0.637 nan 8.190 nan 0.000 0.455 217 E N 0.768 120.876 120.200 -0.154 0.000 2.047 217 E HA -0.161 4.190 4.350 0.001 0.000 0.191 217 E C 2.040 178.573 176.600 -0.111 0.000 0.987 217 E CA 1.605 57.941 56.400 -0.108 0.000 0.799 217 E CB -0.448 29.202 29.700 -0.082 0.000 0.752 217 E HN 0.670 nan 8.360 nan 0.000 0.449 218 N N -0.449 118.176 118.700 -0.125 0.000 2.223 218 N HA -0.151 4.590 4.740 0.001 0.000 0.185 218 N C 1.670 177.076 175.510 -0.173 0.000 1.016 218 N CA 0.687 53.657 53.050 -0.134 0.000 0.863 218 N CB -0.106 38.300 38.487 -0.136 0.000 0.983 218 N HN 0.189 nan 8.380 nan 0.000 0.429 219 A N 1.888 124.597 122.820 -0.186 0.000 1.940 219 A HA -0.196 4.125 4.320 0.001 0.000 0.219 219 A C 2.038 179.488 177.584 -0.222 0.000 1.176 219 A CA 1.368 53.274 52.037 -0.219 0.000 0.631 219 A CB -0.305 18.576 19.000 -0.199 0.000 0.814 219 A HN 0.229 nan 8.150 nan 0.000 0.446 220 K N -0.281 120.018 120.400 -0.169 0.000 2.057 220 K HA -0.153 4.168 4.320 0.001 0.000 0.207 220 K C 1.505 178.008 176.600 -0.161 0.000 1.049 220 K CA 1.505 57.700 56.287 -0.153 0.000 0.931 220 K CB -0.276 32.160 32.500 -0.106 0.000 0.714 220 K HN 0.521 nan 8.250 nan 0.000 0.440 221 D N 0.779 121.107 120.400 -0.120 0.000 2.178 221 D HA -0.114 4.526 4.640 0.001 0.000 0.202 221 D C 1.935 178.184 176.300 -0.085 0.000 0.974 221 D CA 1.028 55.008 54.000 -0.033 0.000 0.841 221 D CB 0.023 40.843 40.800 0.033 0.000 0.953 221 D HN 0.224 nan 8.370 nan 0.000 0.478 222 I N 0.879 121.306 120.570 -0.239 0.000 2.286 222 I HA -0.185 3.985 4.170 0.001 0.000 0.245 222 I C 2.438 178.481 176.117 -0.123 0.000 1.104 222 I CA 0.594 61.701 61.300 -0.321 0.000 1.397 222 I CB -0.051 37.669 38.000 -0.467 0.000 1.072 222 I HN -0.078 nan 8.210 nan 0.000 0.417 223 I N 1.005 121.423 120.570 -0.254 0.000 2.361 223 I HA -0.250 3.920 4.170 0.001 0.000 0.251 223 I C 2.620 178.618 176.117 -0.198 0.000 1.133 223 I CA 1.128 62.222 61.300 -0.343 0.000 1.413 223 I CB -0.395 37.291 38.000 -0.522 0.000 1.073 223 I HN 0.161 nan 8.210 nan 0.000 0.424 224 A N -0.533 122.161 122.820 -0.209 0.000 2.225 224 A HA -0.177 4.143 4.320 0.001 0.000 0.215 224 A C 2.185 179.658 177.584 -0.185 0.000 1.164 224 A CA 1.058 52.939 52.037 -0.260 0.000 0.710 224 A CB -0.988 17.687 19.000 -0.542 0.000 0.780 224 A HN 0.567 nan 8.150 nan 0.000 0.473 225 C N -1.555 117.658 119.300 -0.145 0.000 2.522 225 C HA 0.391 4.852 4.460 0.001 0.000 0.271 225 C C 2.041 176.824 174.990 -0.346 0.000 1.425 225 C CA 0.489 59.396 59.018 -0.185 0.000 1.751 225 C CB -1.169 26.437 27.740 -0.223 0.000 1.775 225 C HN 1.042 nan 8.230 nan 0.000 0.557 226 G N -0.273 108.362 108.800 -0.276 0.000 2.144 226 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 226 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 226 G C -0.035 174.774 174.900 -0.152 0.000 0.988 226 G CA -0.533 44.454 45.100 -0.188 0.000 0.659 226 G HN 0.362 nan 8.290 nan 0.000 0.522 227 F N 1.535 121.531 119.950 0.077 0.000 2.602 227 F HA 0.348 4.876 4.527 0.001 0.000 0.367 227 F C 1.050 176.998 175.800 0.248 0.000 1.126 227 F CA -0.174 57.912 58.000 0.143 0.000 1.321 227 F CB 0.463 39.540 39.000 0.129 0.000 1.094 227 F HN 0.059 nan 8.300 nan 0.000 0.594 228 D N 3.351 123.974 120.400 0.371 0.000 2.358 228 D HA -0.010 4.630 4.640 0.001 0.000 0.258 228 D C 1.136 177.559 176.300 0.205 0.000 1.223 228 D CA 0.195 54.333 54.000 0.230 0.000 0.886 228 D CB 0.469 41.345 40.800 0.126 0.000 1.120 228 D HN 0.617 nan 8.370 nan 0.000 0.482 229 I N 3.749 124.337 120.570 0.030 0.000 2.530 229 I HA -0.274 3.896 4.170 0.001 0.000 0.257 229 I C 1.089 177.011 176.117 -0.324 0.000 1.179 229 I CA 0.995 61.963 61.300 -0.554 0.000 1.440 229 I CB 0.049 37.594 38.000 -0.758 0.000 1.087 229 I HN 0.402 nan 8.210 nan 0.000 0.440 230 N N 0.411 119.027 118.700 -0.140 0.000 2.494 230 N HA -0.055 4.685 4.740 0.001 0.000 0.182 230 N C 0.667 176.133 175.510 -0.075 0.000 1.076 230 N CA 0.567 53.552 53.050 -0.109 0.000 0.908 230 N CB 0.247 38.691 38.487 -0.071 0.000 0.967 230 N HN 0.298 nan 8.380 nan 0.000 0.449 231 K N -0.227 120.159 120.400 -0.023 0.000 2.564 231 K HA 0.184 4.505 4.320 0.001 0.000 0.201 231 K C -0.703 175.928 176.600 0.051 0.000 1.086 231 K CA 0.066 56.352 56.287 -0.001 0.000 1.062 231 K CB 1.498 34.010 32.500 0.020 0.000 0.849 231 K HN -0.079 nan 8.250 nan 0.000 0.529 232 T N 1.181 115.791 114.554 0.094 0.000 2.840 232 T HA 0.330 4.680 4.350 0.001 0.000 0.287 232 T C -1.536 173.323 174.700 0.264 0.000 0.991 232 T CA -0.517 61.699 62.100 0.192 0.000 0.964 232 T CB 0.995 70.085 68.868 0.369 0.000 0.954 232 T HN 0.040 nan 8.240 nan 0.000 0.438 233 F N 4.899 124.857 119.950 0.013 0.000 2.375 233 F HA 0.626 5.154 4.527 0.001 0.000 0.361 233 F C -0.972 174.890 175.800 0.102 0.000 1.117 233 F CA -1.911 56.095 58.000 0.011 0.000 1.037 233 F CB 0.308 39.213 39.000 -0.158 0.000 1.192 233 F HN 0.452 nan 8.300 nan 0.000 0.452 234 I N 8.725 129.211 120.570 -0.141 0.000 2.328 234 I HA 0.275 4.445 4.170 0.001 0.000 0.287 234 I C -0.843 174.990 176.117 -0.474 0.000 1.012 234 I CA -0.707 60.423 61.300 -0.282 0.000 1.195 234 I CB 0.532 38.442 38.000 -0.151 0.000 1.350 234 I HN 0.486 nan 8.210 nan 0.000 0.464 235 F N 4.096 123.600 119.950 -0.744 0.000 2.546 235 F HA 0.725 5.253 4.527 0.001 0.000 0.320 235 F C 0.015 175.688 175.800 -0.211 0.000 1.076 235 F CA -1.016 56.610 58.000 -0.624 0.000 0.928 235 F CB 1.467 39.843 39.000 -1.039 0.000 1.189 235 F HN 0.329 nan 8.300 nan 0.000 0.465 236 S N 1.901 117.638 115.700 0.061 0.000 2.499 236 S HA 0.219 4.690 4.470 0.001 0.000 0.279 236 S C 0.431 175.188 174.600 0.262 0.000 1.219 236 S CA -0.550 57.709 58.200 0.097 0.000 1.062 236 S CB 0.840 64.194 63.200 0.256 0.000 0.978 236 S HN 0.756 nan 8.310 nan 0.000 0.489 237 D N 3.444 123.971 120.400 0.212 0.000 2.092 237 D HA -0.112 4.528 4.640 0.001 0.000 0.193 237 D C 1.912 178.353 176.300 0.234 0.000 0.994 237 D CA 1.462 55.635 54.000 0.288 0.000 0.828 237 D CB -0.282 40.712 40.800 0.323 0.000 0.963 237 D HN 0.624 nan 8.370 nan 0.000 0.450 238 L N 0.659 122.006 121.223 0.207 0.000 2.081 238 L HA -0.225 4.116 4.340 0.001 0.000 0.212 238 L C 2.063 178.985 176.870 0.087 0.000 1.080 238 L CA 1.169 56.084 54.840 0.125 0.000 0.754 238 L CB -0.273 41.841 42.059 0.092 0.000 0.893 238 L HN -0.050 nan 8.230 nan 0.000 0.433 239 D N -1.722 118.773 120.400 0.158 0.000 2.144 239 D HA -0.091 4.550 4.640 0.001 0.000 0.207 239 D C 0.872 177.283 176.300 0.185 0.000 0.970 239 D CA 0.496 54.580 54.000 0.141 0.000 0.853 239 D CB -0.086 40.852 40.800 0.231 0.000 1.007 239 D HN 0.024 nan 8.370 nan 0.000 0.469 245 S N 2.818 118.479 115.700 -0.066 0.000 2.593 245 S HA 0.271 4.741 4.470 0.001 0.000 0.217 245 S C 1.298 175.902 174.600 0.007 0.000 0.966 245 S CA 0.668 58.860 58.200 -0.014 0.000 0.914 245 S CB 0.215 63.412 63.200 -0.005 0.000 0.776 245 S HN 1.089 nan 8.310 nan 0.000 0.523 246 G N -0.208 108.591 108.800 -0.002 0.000 2.692 246 G HA2 0.222 4.183 3.960 0.001 0.000 0.201 246 G HA3 0.222 4.183 3.960 0.001 0.000 0.201 246 G C 0.737 175.634 174.900 -0.005 0.000 1.063 246 G CA -0.233 44.868 45.100 0.003 0.000 0.790 246 G HN 0.394 nan 8.290 nan 0.000 0.599 247 F N 0.859 120.712 119.950 -0.162 0.000 2.051 247 F HA -0.041 4.487 4.527 0.001 0.000 0.296 247 F C 2.330 178.118 175.800 -0.020 0.000 1.122 247 F CA 1.721 59.632 58.000 -0.147 0.000 1.201 247 F CB -0.171 38.696 39.000 -0.223 0.000 0.978 247 F HN 0.151 nan 8.300 nan 0.000 0.472 248 Y N 1.379 121.750 120.300 0.119 0.000 2.165 248 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 248 Y C 2.312 178.210 175.900 -0.003 0.000 1.155 248 Y CA 1.974 60.115 58.100 0.068 0.000 1.164 248 Y CB -0.654 37.843 38.460 0.061 0.000 0.978 248 Y HN 0.028 nan 8.280 nan 0.000 0.513 249 K N -0.277 120.054 120.400 -0.115 0.000 2.063 249 K HA -0.213 4.107 4.320 0.001 0.000 0.208 249 K C 1.830 178.314 176.600 -0.193 0.000 1.048 249 K CA 1.480 57.659 56.287 -0.180 0.000 0.928 249 K CB -0.241 32.229 32.500 -0.049 0.000 0.713 249 K HN 0.321 nan 8.250 nan 0.000 0.442 250 N N 0.544 119.145 118.700 -0.165 0.000 2.188 250 N HA -0.098 4.642 4.740 0.001 0.000 0.184 250 N C 1.811 177.221 175.510 -0.166 0.000 1.018 250 N CA 0.709 53.682 53.050 -0.127 0.000 0.858 250 N CB -0.174 38.235 38.487 -0.130 0.000 0.989 250 N HN -0.060 nan 8.380 nan 0.000 0.426 251 V N 0.671 120.428 119.914 -0.262 0.000 2.295 251 V HA -0.174 3.947 4.120 0.001 0.000 0.246 251 V C 2.381 178.368 176.094 -0.179 0.000 1.049 251 V CA 1.179 63.363 62.300 -0.193 0.000 1.024 251 V CB -0.445 31.314 31.823 -0.108 0.000 0.648 251 V HN 0.058 nan 8.190 nan 0.000 0.447 252 V N -0.450 119.259 119.914 -0.342 0.000 2.343 252 V HA -0.278 3.842 4.120 0.001 0.000 0.247 252 V C 2.423 178.457 176.094 -0.100 0.000 1.051 252 V CA 1.983 64.123 62.300 -0.267 0.000 1.036 252 V CB -0.717 30.861 31.823 -0.408 0.000 0.654 252 V HN 0.528 nan 8.190 nan 0.000 0.451 253 K N -0.167 120.180 120.400 -0.089 0.000 2.032 253 K HA -0.150 4.170 4.320 0.001 0.000 0.209 253 K C 2.054 178.717 176.600 0.105 0.000 1.048 253 K CA 1.805 58.090 56.287 -0.004 0.000 0.927 253 K CB -0.338 32.100 32.500 -0.103 0.000 0.712 253 K HN 0.397 nan 8.250 nan 0.000 0.441 254 I N 1.180 121.772 120.570 0.037 0.000 2.179 254 I HA -0.311 3.860 4.170 0.001 0.000 0.242 254 I C 2.467 178.660 176.117 0.127 0.000 1.088 254 I CA 1.343 62.699 61.300 0.094 0.000 1.357 254 I CB -0.314 37.743 38.000 0.095 0.000 1.051 254 I HN 0.236 nan 8.210 nan 0.000 0.409 255 Q N 0.587 120.430 119.800 0.072 0.000 2.152 255 Q HA -0.279 4.062 4.340 0.001 0.000 0.206 255 Q C 2.225 178.263 176.000 0.064 0.000 0.985 255 Q CA 1.616 57.461 55.803 0.069 0.000 0.863 255 Q CB -0.160 28.601 28.738 0.038 0.000 0.904 255 Q HN 0.402 nan 8.270 nan 0.000 0.422 256 K N -0.128 120.304 120.400 0.055 0.000 2.217 256 K HA -0.132 4.189 4.320 0.001 0.000 0.202 256 K C 0.647 177.137 176.600 -0.183 0.000 1.051 256 K CA 1.026 57.277 56.287 -0.060 0.000 0.952 256 K CB 0.179 32.611 32.500 -0.114 0.000 0.736 256 K HN 0.299 nan 8.250 nan 0.000 0.453 257 H N -0.958 118.117 119.070 0.008 0.000 2.520 257 H HA 0.217 4.774 4.556 0.001 0.000 0.284 257 H C -0.977 174.380 175.328 0.048 0.000 1.037 257 H CA -0.209 55.850 56.048 0.018 0.000 1.168 257 H CB 0.747 30.506 29.762 -0.004 0.000 1.497 257 H HN -0.162 nan 8.280 nan 0.000 0.547 258 V N 1.517 121.514 119.914 0.139 0.000 2.577 258 V HA 0.285 4.405 4.120 0.001 0.000 0.303 258 V C 0.240 176.413 176.094 0.132 0.000 1.042 258 V CA -0.920 61.465 62.300 0.142 0.000 0.872 258 V CB 1.964 33.886 31.823 0.166 0.000 0.998 258 V HN 0.412 nan 8.190 nan 0.000 0.423 259 T N 0.794 115.426 114.554 0.130 0.000 2.912 259 T HA 0.443 4.794 4.350 0.001 0.000 0.280 259 T C 0.829 175.651 174.700 0.203 0.000 0.989 259 T CA -0.310 61.882 62.100 0.154 0.000 0.995 259 T CB 1.208 70.153 68.868 0.128 0.000 1.077 259 T HN 0.403 nan 8.240 nan 0.000 0.531 260 F N 1.587 121.609 119.950 0.121 0.000 2.134 260 F HA -0.029 4.498 4.527 0.001 0.000 0.299 260 F C 2.125 178.023 175.800 0.164 0.000 1.097 260 F CA 1.645 59.740 58.000 0.160 0.000 1.264 260 F CB -0.863 38.212 39.000 0.125 0.000 1.001 260 F HN 0.726 nan 8.300 nan 0.000 0.479 261 N N -0.218 118.546 118.700 0.106 0.000 2.094 261 N HA -0.269 4.471 4.740 0.001 0.000 0.191 261 N C 1.842 177.313 175.510 -0.065 0.000 1.023 261 N CA 1.635 54.687 53.050 0.003 0.000 0.857 261 N CB -0.216 38.329 38.487 0.096 0.000 1.013 261 N HN 0.507 nan 8.380 nan 0.000 0.426 262 Q N 0.099 119.902 119.800 0.005 0.000 2.050 262 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 262 Q C 2.361 178.369 176.000 0.013 0.000 0.980 262 Q CA 1.749 57.565 55.803 0.023 0.000 0.840 262 Q CB -0.002 28.783 28.738 0.078 0.000 0.898 262 Q HN 0.431 nan 8.270 nan 0.000 0.424 263 V N -1.344 118.598 119.914 0.047 0.000 2.719 263 V HA -0.137 3.983 4.120 0.001 0.000 0.252 263 V C 2.120 178.165 176.094 -0.081 0.000 1.065 263 V CA 1.649 64.050 62.300 0.170 0.000 1.086 263 V CB -0.619 31.422 31.823 0.363 0.000 0.700 263 V HN 0.222 nan 8.190 nan 0.000 0.467 264 K N 1.607 121.813 120.400 -0.323 0.000 2.032 264 K HA -0.123 4.198 4.320 0.001 0.000 0.209 264 K C 2.149 178.630 176.600 -0.198 0.000 1.048 264 K CA 2.171 58.227 56.287 -0.386 0.000 0.927 264 K CB -0.868 31.289 32.500 -0.571 0.000 0.712 264 K HN 0.541 nan 8.250 nan 0.000 0.441 265 G N 1.155 109.864 108.800 -0.153 0.000 2.394 265 G HA2 -0.169 3.792 3.960 0.001 0.000 0.215 265 G HA3 -0.169 3.792 3.960 0.001 0.000 0.215 265 G C 1.540 176.348 174.900 -0.152 0.000 1.165 265 G CA 0.840 45.874 45.100 -0.110 0.000 0.784 265 G HN 0.284 nan 8.290 nan 0.000 0.535 266 I N -0.626 119.808 120.570 -0.227 0.000 2.252 266 I HA -0.027 4.143 4.170 0.001 0.000 0.245 266 I C 1.881 177.628 176.117 -0.616 0.000 1.102 266 I CA 0.990 62.035 61.300 -0.424 0.000 1.385 266 I CB -0.118 37.509 38.000 -0.622 0.000 1.064 266 I HN 0.097 nan 8.210 nan 0.000 0.414 267 F N 0.138 119.882 119.950 -0.343 0.000 2.704 267 F HA 0.373 4.901 4.527 0.001 0.000 0.304 267 F C 1.613 177.119 175.800 -0.489 0.000 1.094 267 F CA 0.207 57.867 58.000 -0.567 0.000 1.275 267 F CB 0.064 38.365 39.000 -1.164 0.000 1.073 267 F HN 0.086 nan 8.300 nan 0.000 0.586 268 G N 0.890 109.565 108.800 -0.209 0.000 2.246 268 G HA2 -0.297 3.663 3.960 0.001 0.000 0.273 268 G HA3 -0.297 3.663 3.960 0.001 0.000 0.273 268 G C -0.028 174.947 174.900 0.125 0.000 1.055 268 G CA -0.408 44.672 45.100 -0.033 0.000 0.851 268 G HN 0.093 nan 8.290 nan 0.000 0.500 269 F N 0.765 120.801 119.950 0.143 0.000 2.406 269 F HA 0.683 5.210 4.527 0.001 0.000 0.327 269 F C 1.269 177.209 175.800 0.233 0.000 1.153 269 F CA -0.363 57.748 58.000 0.185 0.000 1.218 269 F CB 1.067 40.193 39.000 0.211 0.000 1.215 269 F HN 0.339 nan 8.300 nan 0.000 0.570 270 T N -3.023 111.826 114.554 0.491 0.000 2.901 270 T HA 0.349 4.700 4.350 0.001 0.000 0.293 270 T C 0.020 174.901 174.700 0.302 0.000 1.084 270 T CA -0.768 61.568 62.100 0.393 0.000 1.008 270 T CB 1.582 70.582 68.868 0.220 0.000 1.170 270 T HN 0.455 nan 8.240 nan 0.000 0.509 271 D N 0.205 120.696 120.400 0.150 0.000 2.392 271 D HA 0.021 4.662 4.640 0.001 0.000 0.228 271 D C 1.336 177.612 176.300 -0.040 0.000 1.003 271 D CA 0.211 54.175 54.000 -0.060 0.000 0.917 271 D CB -0.304 40.411 40.800 -0.141 0.000 0.890 271 D HN 0.357 nan 8.370 nan 0.000 0.532 272 S N -0.422 115.285 115.700 0.012 0.000 2.524 272 S HA 0.008 4.478 4.470 0.001 0.000 0.216 272 S C 0.362 174.933 174.600 -0.049 0.000 0.987 272 S CA -0.275 57.916 58.200 -0.016 0.000 0.909 272 S CB 0.075 63.280 63.200 0.008 0.000 0.781 272 S HN 0.282 nan 8.310 nan 0.000 0.521 273 D N 1.925 122.296 120.400 -0.048 0.000 2.341 273 D HA 0.181 4.821 4.640 0.001 0.000 0.245 273 D C 0.663 176.847 176.300 -0.194 0.000 1.106 273 D CA -0.252 53.661 54.000 -0.146 0.000 0.905 273 D CB 0.879 41.570 40.800 -0.182 0.000 1.202 273 D HN 0.348 nan 8.370 nan 0.000 0.426 274 C N 1.180 120.325 119.300 -0.258 0.000 2.703 274 C HA 0.201 4.661 4.460 0.001 0.000 0.411 274 C C 2.501 177.356 174.990 -0.224 0.000 1.290 274 C CA -0.859 58.025 59.018 -0.222 0.000 2.054 274 C CB -0.690 26.905 27.740 -0.241 0.000 2.732 274 C HN 0.718 nan 8.230 nan 0.000 0.650 275 I N 0.683 121.165 120.570 -0.146 0.000 2.454 275 I HA 0.084 4.255 4.170 0.001 0.000 0.254 275 I C 1.991 178.053 176.117 -0.093 0.000 1.156 275 I CA 1.870 63.109 61.300 -0.102 0.000 1.433 275 I CB -1.315 36.653 38.000 -0.054 0.000 1.082 275 I HN 0.829 nan 8.210 nan 0.000 0.432 276 G N 1.836 110.572 108.800 -0.107 0.000 2.440 276 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 276 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 276 G C 1.742 176.576 174.900 -0.109 0.000 1.154 276 G CA 0.789 45.856 45.100 -0.055 0.000 0.767 276 G HN 0.427 nan 8.290 nan 0.000 0.552 277 K N -0.186 119.983 120.400 -0.386 0.000 2.057 277 K HA 0.007 4.327 4.320 0.001 0.000 0.206 277 K C 2.421 178.706 176.600 -0.525 0.000 1.050 277 K CA 0.785 56.698 56.287 -0.624 0.000 0.935 277 K CB -0.185 31.620 32.500 -1.158 0.000 0.715 277 K HN 0.177 nan 8.250 nan 0.000 0.439 278 I N 1.515 121.779 120.570 -0.511 0.000 2.208 278 I HA -0.238 3.932 4.170 0.001 0.000 0.245 278 I C 2.320 178.479 176.117 0.071 0.000 1.097 278 I CA 1.729 62.871 61.300 -0.264 0.000 1.363 278 I CB -1.345 36.665 38.000 0.017 0.000 1.051 278 I HN 0.158 nan 8.210 nan 0.000 0.413 279 S N -0.575 115.174 115.700 0.082 0.000 2.548 279 S HA -0.003 4.468 4.470 0.001 0.000 0.215 279 S C 1.817 176.516 174.600 0.164 0.000 0.976 279 S CA -0.303 57.979 58.200 0.138 0.000 0.908 279 S CB -0.807 62.466 63.200 0.122 0.000 0.781 279 S HN 0.291 nan 8.310 nan 0.000 0.519 280 F N 3.954 123.954 119.950 0.084 0.000 2.161 280 F HA 0.085 4.612 4.527 0.001 0.000 0.300 280 F C -1.206 174.657 175.800 0.105 0.000 1.089 280 F CA 0.625 58.711 58.000 0.143 0.000 1.282 280 F CB -1.376 37.773 39.000 0.249 0.000 1.010 280 F HN 0.194 nan 8.300 nan 0.000 0.485 281 P HA -0.233 nan 4.420 nan 0.000 0.217 281 P C 1.488 178.720 177.300 -0.113 0.000 1.148 281 P CA 2.261 65.249 63.100 -0.188 0.000 0.834 281 P CB -0.334 31.248 31.700 -0.197 0.000 0.783 282 A N -1.026 121.759 122.820 -0.058 0.000 1.969 282 A HA -0.150 4.170 4.320 0.001 0.000 0.218 282 A C 2.124 179.656 177.584 -0.086 0.000 1.169 282 A CA 1.255 53.281 52.037 -0.017 0.000 0.635 282 A CB -1.441 17.572 19.000 0.022 0.000 0.810 282 A HN 0.150 nan 8.150 nan 0.000 0.445 283 I N -1.118 119.331 120.570 -0.202 0.000 2.439 283 I HA -0.216 3.955 4.170 0.001 0.000 0.251 283 I C 2.627 178.690 176.117 -0.089 0.000 1.139 283 I CA 1.336 62.558 61.300 -0.130 0.000 1.438 283 I CB -0.163 37.732 38.000 -0.175 0.000 1.085 283 I HN 0.431 nan 8.210 nan 0.000 0.427 284 Q N 0.408 120.040 119.800 -0.279 0.000 2.389 284 Q HA -0.017 4.324 4.340 0.001 0.000 0.204 284 Q C 2.132 178.234 176.000 0.170 0.000 0.944 284 Q CA 1.012 56.818 55.803 0.005 0.000 0.908 284 Q CB 0.178 28.888 28.738 -0.046 0.000 1.002 284 Q HN 0.537 nan 8.270 nan 0.000 0.493 285 A N -0.127 122.738 122.820 0.074 0.000 1.943 285 A HA 0.168 4.489 4.320 0.001 0.000 0.213 285 A C 2.165 179.717 177.584 -0.053 0.000 1.181 285 A CA 0.852 52.947 52.037 0.097 0.000 0.653 285 A CB -0.517 18.575 19.000 0.154 0.000 0.833 285 A HN 0.412 nan 8.150 nan 0.000 0.451 286 A N 0.841 123.609 122.820 -0.087 0.000 1.958 286 A HA -0.114 4.206 4.320 0.001 0.000 0.221 286 A C -0.045 177.348 177.584 -0.317 0.000 1.178 286 A CA 2.105 53.987 52.037 -0.259 0.000 0.642 286 A CB -1.713 16.822 19.000 -0.776 0.000 0.816 286 A HN 0.443 nan 8.150 nan 0.000 0.453 287 P HA -0.021 nan 4.420 nan 0.000 0.228 287 P C 1.099 178.277 177.300 -0.203 0.000 1.151 287 P CA 1.215 64.283 63.100 -0.053 0.000 0.770 287 P CB 0.004 31.540 31.700 -0.273 0.000 0.786 288 S N -1.540 113.873 115.700 -0.478 0.000 2.607 288 S HA 0.069 4.540 4.470 0.001 0.000 0.224 288 S C 0.217 174.441 174.600 -0.626 0.000 0.969 288 S CA 0.563 58.432 58.200 -0.552 0.000 0.927 288 S CB -0.545 62.221 63.200 -0.723 0.000 0.772 288 S HN 0.065 nan 8.310 nan 0.000 0.533 289 F N 1.181 121.162 119.950 0.052 0.000 2.460 289 F HA 0.333 4.860 4.527 0.001 0.000 0.341 289 F C 1.396 177.139 175.800 -0.095 0.000 1.130 289 F CA -1.726 56.185 58.000 -0.149 0.000 0.962 289 F CB 0.986 39.689 39.000 -0.494 0.000 1.171 289 F HN -0.034 nan 8.300 nan 0.000 0.436 290 S N 1.295 117.016 115.700 0.035 0.000 2.392 290 S HA -0.309 4.162 4.470 0.001 0.000 0.232 290 S C 1.450 176.087 174.600 0.061 0.000 1.041 290 S CA 1.827 59.932 58.200 -0.158 0.000 1.026 290 S CB -0.656 62.205 63.200 -0.564 0.000 0.845 290 S HN 0.746 nan 8.310 nan 0.000 0.465 291 N N 1.137 119.801 118.700 -0.060 0.000 2.501 291 N HA 0.123 4.864 4.740 0.001 0.000 0.195 291 N C 0.827 176.319 175.510 -0.030 0.000 1.213 291 N CA 0.665 53.711 53.050 -0.007 0.000 0.864 291 N CB -0.684 37.782 38.487 -0.035 0.000 0.999 291 N HN 0.400 nan 8.380 nan 0.000 0.454 292 S N -0.549 115.084 115.700 -0.111 0.000 2.496 292 S HA 0.187 4.658 4.470 0.001 0.000 0.224 292 S C -0.370 174.031 174.600 -0.332 0.000 0.996 292 S CA 0.102 58.127 58.200 -0.291 0.000 0.927 292 S CB -0.172 62.684 63.200 -0.572 0.000 0.774 292 S HN 0.364 nan 8.310 nan 0.000 0.524 293 F N 1.801 121.883 119.950 0.221 0.000 2.389 293 F HA 0.358 4.886 4.527 0.001 0.000 0.327 293 F C -1.711 174.113 175.800 0.041 0.000 1.204 293 F CA -2.459 55.632 58.000 0.151 0.000 1.209 293 F CB 0.902 39.916 39.000 0.023 0.000 1.460 293 F HN -0.023 nan 8.300 nan 0.000 0.537 294 P HA -0.231 nan 4.420 nan 0.000 0.216 294 P C 0.934 178.232 177.300 -0.004 0.000 1.150 294 P CA 1.595 64.736 63.100 0.069 0.000 0.837 294 P CB 0.372 32.097 31.700 0.043 0.000 0.786 295 Q N -0.830 118.948 119.800 -0.036 0.000 2.439 295 Q HA -0.012 4.329 4.340 0.001 0.000 0.211 295 Q C 2.157 178.010 176.000 -0.245 0.000 0.978 295 Q CA 1.061 56.785 55.803 -0.131 0.000 0.897 295 Q CB -0.550 28.089 28.738 -0.165 0.000 0.956 295 Q HN 0.386 nan 8.270 nan 0.000 0.483 296 I N -2.514 117.862 120.570 -0.325 0.000 3.194 296 I HA 0.025 4.195 4.170 0.001 0.000 0.271 296 I C 0.506 176.212 176.117 -0.685 0.000 1.150 296 I CA 0.460 61.374 61.300 -0.643 0.000 1.440 296 I CB 0.363 37.727 38.000 -1.059 0.000 1.276 296 I HN 0.068 nan 8.210 nan 0.000 0.457 297 F N 0.630 120.536 119.950 -0.074 0.000 2.682 297 F HA 0.370 4.897 4.527 0.001 0.000 0.308 297 F C 1.200 176.977 175.800 -0.039 0.000 1.093 297 F CA -0.501 57.456 58.000 -0.071 0.000 1.244 297 F CB -0.081 38.859 39.000 -0.100 0.000 1.052 297 F HN -0.131 nan 8.300 nan 0.000 0.573 298 R N 0.498 121.050 120.500 0.087 0.000 4.031 298 R HA -0.287 4.054 4.340 0.001 0.000 0.308 298 R C -0.088 176.257 176.300 0.075 0.000 0.242 298 R CA 1.908 58.043 56.100 0.057 0.000 1.038 298 R CB -1.426 28.898 30.300 0.040 0.000 1.023 298 R HN 0.175 nan 8.270 nan 0.000 0.549 299 D N 1.021 121.457 120.400 0.061 0.000 2.398 299 D HA 0.141 4.781 4.640 0.001 0.000 0.210 299 D C -0.293 176.039 176.300 0.053 0.000 1.094 299 D CA 0.049 54.080 54.000 0.052 0.000 0.839 299 D CB 0.220 41.043 40.800 0.039 0.000 0.963 299 D HN 0.110 nan 8.370 nan 0.000 0.506 300 R N 0.588 121.127 120.500 0.064 0.000 2.522 300 R HA 0.151 4.491 4.340 0.001 0.000 0.284 300 R C 0.924 177.224 176.300 0.001 0.000 1.032 300 R CA 0.633 56.757 56.100 0.040 0.000 1.049 300 R CB 0.428 30.757 30.300 0.047 0.000 0.956 300 R HN 0.123 nan 8.270 nan 0.000 0.422 301 T N -3.062 111.497 114.554 0.007 0.000 3.043 301 T HA -0.004 4.347 4.350 0.001 0.000 0.272 301 T C 0.570 175.280 174.700 0.017 0.000 0.990 301 T CA -0.263 61.827 62.100 -0.016 0.000 0.897 301 T CB 0.213 69.151 68.868 0.117 0.000 1.111 301 T HN 0.656 nan 8.240 nan 0.000 0.529 302 D N 1.190 121.599 120.400 0.016 0.000 2.368 302 D HA 0.137 4.777 4.640 0.001 0.000 0.218 302 D C 0.337 176.648 176.300 0.019 0.000 1.112 302 D CA -0.454 53.566 54.000 0.034 0.000 0.834 302 D CB -0.074 40.748 40.800 0.038 0.000 0.953 302 D HN 0.480 nan 8.370 nan 0.000 0.505 303 I N 1.776 122.324 120.570 -0.037 0.000 2.308 303 I HA 0.073 4.243 4.170 0.001 0.000 0.293 303 I C 0.644 176.805 176.117 0.074 0.000 1.078 303 I CA -0.572 60.702 61.300 -0.043 0.000 1.292 303 I CB 0.780 38.601 38.000 -0.299 0.000 1.423 303 I HN -0.111 nan 8.210 nan 0.000 0.493 304 Q N 5.334 125.197 119.800 0.105 0.000 2.361 304 Q HA 0.067 4.407 4.340 0.001 0.000 0.276 304 Q C -0.675 175.352 176.000 0.044 0.000 1.022 304 Q CA 0.084 55.934 55.803 0.079 0.000 0.898 304 Q CB 1.142 29.900 28.738 0.033 0.000 1.246 304 Q HN 0.779 nan 8.270 nan 0.000 0.410 305 C N 4.899 124.114 119.300 -0.142 0.000 2.376 305 C HA 0.755 5.215 4.460 0.001 0.000 0.335 305 C C -1.231 173.557 174.990 -0.337 0.000 1.229 305 C CA -0.821 57.898 59.018 -0.498 0.000 1.867 305 C CB 0.451 27.835 27.740 -0.595 0.000 2.319 305 C HN 0.853 nan 8.230 nan 0.000 0.515 306 L N 6.957 127.981 121.223 -0.331 0.000 2.356 306 L HA 0.726 5.066 4.340 0.001 0.000 0.277 306 L C -0.863 175.840 176.870 -0.278 0.000 0.996 306 L CA -0.217 54.433 54.840 -0.317 0.000 0.822 306 L CB 1.263 43.087 42.059 -0.392 0.000 1.256 306 L HN 0.669 nan 8.230 nan 0.000 0.413 307 I N 7.533 127.907 120.570 -0.328 0.000 2.420 307 I HA 0.406 4.576 4.170 0.001 0.000 0.282 307 I C -2.293 173.605 176.117 -0.364 0.000 1.019 307 I CA -1.619 59.446 61.300 -0.392 0.000 1.130 307 I CB 1.866 39.499 38.000 -0.611 0.000 1.262 307 I HN 0.473 nan 8.210 nan 0.000 0.454 308 P HA 0.297 nan 4.420 nan 0.000 0.286 308 P C -0.742 176.547 177.300 -0.019 0.000 1.269 308 P CA -0.178 62.891 63.100 -0.052 0.000 0.787 308 P CB 1.511 33.216 31.700 0.009 0.000 0.920 309 C N 0.696 120.049 119.300 0.088 0.000 3.276 309 C HA 0.889 5.350 4.460 0.001 0.000 0.370 309 C C -0.333 174.695 174.990 0.062 0.000 1.624 309 C CA -1.029 58.030 59.018 0.068 0.000 1.179 309 C CB 1.211 28.981 27.740 0.050 0.000 1.909 309 C HN 0.615 nan 8.230 nan 0.000 0.434 310 A N 0.144 123.008 122.820 0.074 0.000 2.310 310 A HA 0.637 4.958 4.320 0.001 0.000 0.299 310 A C 0.771 178.361 177.584 0.010 0.000 1.147 310 A CA -0.255 51.780 52.037 -0.003 0.000 0.818 310 A CB 0.192 19.246 19.000 0.091 0.000 1.096 310 A HN 1.505 nan 8.150 nan 0.000 0.495 311 I N 1.278 121.769 120.570 -0.131 0.000 2.248 311 I HA -0.229 3.941 4.170 0.001 0.000 0.248 311 I C 1.877 177.718 176.117 -0.460 0.000 1.107 311 I CA 2.464 63.571 61.300 -0.322 0.000 1.373 311 I CB -0.228 37.691 38.000 -0.135 0.000 1.055 311 I HN 0.786 nan 8.210 nan 0.000 0.418 312 D N -0.356 119.976 120.400 -0.114 0.000 2.378 312 D HA -0.210 4.431 4.640 0.001 0.000 0.227 312 D C 1.540 177.653 176.300 -0.310 0.000 1.012 312 D CA 0.684 54.639 54.000 -0.076 0.000 0.905 312 D CB -0.401 40.647 40.800 0.413 0.000 0.895 312 D HN 0.571 nan 8.370 nan 0.000 0.532 313 Q N -0.154 119.513 119.800 -0.222 0.000 2.356 313 Q HA 0.006 4.346 4.340 0.001 0.000 0.205 313 Q C 1.011 176.866 176.000 -0.242 0.000 0.901 313 Q CA 0.090 55.793 55.803 -0.166 0.000 0.938 313 Q CB 0.373 29.270 28.738 0.266 0.000 1.081 313 Q HN 0.181 nan 8.270 nan 0.000 0.517 314 D N 1.473 121.642 120.400 -0.385 0.000 2.133 314 D HA -0.157 4.484 4.640 0.001 0.000 0.195 314 D C -0.980 175.152 176.300 -0.281 0.000 0.997 314 D CA 1.358 55.196 54.000 -0.270 0.000 0.840 314 D CB -0.329 40.068 40.800 -0.672 0.000 0.947 314 D HN 0.154 nan 8.370 nan 0.000 0.452 315 P HA -0.125 nan 4.420 nan 0.000 0.217 315 P C 0.727 177.827 177.300 -0.333 0.000 1.150 315 P CA 1.102 63.971 63.100 -0.385 0.000 0.832 315 P CB -0.111 31.308 31.700 -0.469 0.000 0.787 316 Y N -2.089 118.051 120.300 -0.267 0.000 2.184 316 Y HA -0.047 4.504 4.550 0.001 0.000 0.290 316 Y C 2.064 177.815 175.900 -0.249 0.000 1.129 316 Y CA 0.510 58.391 58.100 -0.365 0.000 1.144 316 Y CB -1.845 36.367 38.460 -0.413 0.000 0.995 316 Y HN -0.094 nan 8.280 nan 0.000 0.513 317 F N 0.209 120.237 119.950 0.131 0.000 2.604 317 F HA 0.011 4.539 4.527 0.001 0.000 0.298 317 F C 1.752 177.599 175.800 0.078 0.000 1.131 317 F CA 0.155 58.221 58.000 0.110 0.000 1.457 317 F CB -0.524 38.513 39.000 0.062 0.000 1.095 317 F HN -0.128 nan 8.300 nan 0.000 0.574 321 R N 1.616 122.253 120.500 0.228 0.000 2.081 321 R HA -0.020 4.320 4.340 0.001 0.000 0.235 321 R C 1.556 177.950 176.300 0.158 0.000 1.131 321 R CA 1.787 57.999 56.100 0.186 0.000 0.960 321 R CB -0.180 30.203 30.300 0.138 0.000 0.856 321 R HN 0.324 nan 8.270 nan 0.000 0.436 322 D N -0.100 120.382 120.400 0.138 0.000 2.178 322 D HA -0.094 4.547 4.640 0.001 0.000 0.202 322 D C 1.830 178.188 176.300 0.097 0.000 0.974 322 D CA 0.983 55.046 54.000 0.104 0.000 0.841 322 D CB 0.070 40.925 40.800 0.091 0.000 0.953 322 D HN 0.036 nan 8.370 nan 0.000 0.478 323 V N 1.216 121.206 119.914 0.127 0.000 2.719 323 V HA -0.095 4.025 4.120 0.001 0.000 0.252 323 V C 2.476 178.576 176.094 0.009 0.000 1.065 323 V CA 1.103 63.451 62.300 0.079 0.000 1.086 323 V CB -0.561 31.335 31.823 0.122 0.000 0.700 323 V HN 0.118 nan 8.190 nan 0.000 0.467 324 A N 1.818 124.714 122.820 0.126 0.000 1.859 324 A HA -0.202 4.118 4.320 0.001 0.000 0.218 324 A C 0.828 178.373 177.584 -0.065 0.000 1.209 324 A CA 2.528 54.616 52.037 0.085 0.000 0.639 324 A CB -2.108 17.091 19.000 0.333 0.000 0.835 324 A HN 0.559 nan 8.150 nan 0.000 0.450 325 P HA -0.174 nan 4.420 nan 0.000 0.218 325 P C 1.135 178.360 177.300 -0.124 0.000 1.149 325 P CA 1.375 64.444 63.100 -0.052 0.000 0.817 325 P CB -0.278 31.419 31.700 -0.006 0.000 0.785 326 R N 0.248 120.670 120.500 -0.131 0.000 2.193 326 R HA -0.015 4.325 4.340 0.001 0.000 0.229 326 R C 2.075 178.159 176.300 -0.360 0.000 1.110 326 R CA 1.147 57.146 56.100 -0.169 0.000 0.988 326 R CB -0.644 29.599 30.300 -0.094 0.000 0.871 326 R HN 0.381 nan 8.270 nan 0.000 0.458 327 I N -4.232 116.047 120.570 -0.485 0.000 3.927 327 I HA 0.437 4.607 4.170 0.001 0.000 0.332 327 I C 0.502 176.147 176.117 -0.787 0.000 1.485 327 I CA -0.028 60.860 61.300 -0.686 0.000 1.131 327 I CB 0.818 38.327 38.000 -0.820 0.000 1.092 327 I HN 0.092 nan 8.210 nan 0.000 0.410 328 G N 1.122 109.627 108.800 -0.491 0.000 2.176 328 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 328 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 328 G C -0.464 174.268 174.900 -0.279 0.000 1.024 328 G CA 0.231 45.108 45.100 -0.372 0.000 0.755 328 G HN 0.466 nan 8.290 nan 0.000 0.507 329 Y N -0.107 120.073 120.300 -0.201 0.000 2.524 329 Y HA 0.630 5.180 4.550 0.001 0.000 0.344 329 Y C -1.806 174.093 175.900 -0.000 0.000 1.012 329 Y CA -3.147 54.866 58.100 -0.145 0.000 1.068 329 Y CB 1.552 39.776 38.460 -0.393 0.000 1.249 329 Y HN -0.011 nan 8.280 nan 0.000 0.468 330 P HA 0.116 nan 4.420 nan 0.000 0.271 330 P C -1.003 176.451 177.300 0.257 0.000 1.218 330 P CA -0.384 62.831 63.100 0.191 0.000 0.780 330 P CB 1.144 32.928 31.700 0.140 0.000 0.901 331 K N 3.325 123.829 120.400 0.175 0.000 2.326 331 K HA 0.253 4.574 4.320 0.001 0.000 0.275 331 K C -1.841 174.811 176.600 0.087 0.000 1.018 331 K CA -1.508 54.881 56.287 0.170 0.000 0.962 331 K CB -0.163 32.402 32.500 0.108 0.000 0.953 331 K HN 0.440 nan 8.250 nan 0.000 0.475 332 P HA 0.084 nan 4.420 nan 0.000 0.278 332 P C -1.071 176.167 177.300 -0.104 0.000 1.238 332 P CA -0.360 62.697 63.100 -0.072 0.000 0.794 332 P CB 1.184 32.811 31.700 -0.122 0.000 0.955 333 A N 3.487 126.206 122.820 -0.168 0.000 2.286 333 A HA 0.681 5.001 4.320 0.001 0.000 0.286 333 A C -0.161 177.266 177.584 -0.262 0.000 1.097 333 A CA -0.568 51.357 52.037 -0.187 0.000 0.821 333 A CB 0.152 19.014 19.000 -0.229 0.000 1.076 333 A HN 0.551 nan 8.150 nan 0.000 0.490 334 L N 0.183 121.244 121.223 -0.270 0.000 2.350 334 L HA 0.607 4.947 4.340 0.001 0.000 0.260 334 L C -1.094 175.544 176.870 -0.387 0.000 1.015 334 L CA -0.479 54.116 54.840 -0.409 0.000 0.821 334 L CB 1.961 43.692 42.059 -0.547 0.000 1.370 334 L HN 0.553 nan 8.230 nan 0.000 0.416 335 L N 1.933 122.932 121.223 -0.373 0.000 2.404 335 L HA 0.464 4.804 4.340 0.001 0.000 0.272 335 L C -0.918 175.900 176.870 -0.088 0.000 0.980 335 L CA -0.615 54.134 54.840 -0.152 0.000 0.836 335 L CB 1.491 43.562 42.059 0.020 0.000 1.238 335 L HN 0.523 nan 8.230 nan 0.000 0.408 336 H N 1.491 120.526 119.070 -0.058 0.000 2.473 336 H HA 0.461 5.018 4.556 0.001 0.000 0.327 336 H C -0.066 174.924 175.328 -0.563 0.000 1.105 336 H CA -0.374 55.496 56.048 -0.297 0.000 1.280 336 H CB 2.054 31.505 29.762 -0.519 0.000 1.450 336 H HN 0.582 nan 8.280 nan 0.000 0.492 337 S N 1.520 116.846 115.700 -0.624 0.000 2.704 337 S HA 0.449 4.919 4.470 0.001 0.000 0.305 337 S C 0.499 174.859 174.600 -0.400 0.000 1.107 337 S CA -0.702 56.904 58.200 -0.990 0.000 0.993 337 S CB 1.622 63.829 63.200 -1.655 0.000 1.110 337 S HN 0.671 nan 8.310 nan 0.000 0.534 338 T N -0.831 113.453 114.554 -0.449 0.000 2.793 338 T HA 0.540 4.891 4.350 0.001 0.000 0.299 338 T C -0.426 174.084 174.700 -0.316 0.000 1.038 338 T CA -0.482 61.235 62.100 -0.637 0.000 0.948 338 T CB -0.382 67.909 68.868 -0.961 0.000 1.231 338 T HN 0.437 nan 8.240 nan 0.000 0.538 339 F N 0.324 120.384 119.950 0.183 0.000 2.394 339 F HA 0.483 5.010 4.527 0.001 0.000 0.340 339 F C 0.086 175.966 175.800 0.133 0.000 1.105 339 F CA -1.895 56.208 58.000 0.172 0.000 1.124 339 F CB 0.428 39.547 39.000 0.198 0.000 1.145 339 F HN 0.500 nan 8.300 nan 0.000 0.505 340 F N 6.621 126.612 119.950 0.069 0.000 2.445 340 F HA 0.368 4.895 4.527 0.001 0.000 0.359 340 F C -1.726 174.050 175.800 -0.039 0.000 1.101 340 F CA -2.674 55.188 58.000 -0.230 0.000 1.177 340 F CB 0.087 38.822 39.000 -0.441 0.000 1.110 340 F HN 0.283 nan 8.300 nan 0.000 0.522 341 P HA 0.166 nan 4.420 nan 0.000 0.268 341 P C -1.051 176.168 177.300 -0.134 0.000 1.204 341 P CA -0.346 62.643 63.100 -0.185 0.000 0.768 341 P CB 0.920 32.572 31.700 -0.080 0.000 0.842 342 A N 3.383 126.175 122.820 -0.046 0.000 2.371 342 A HA 0.144 4.464 4.320 0.001 0.000 0.257 342 A C 1.734 179.310 177.584 -0.013 0.000 1.089 342 A CA -0.603 51.421 52.037 -0.023 0.000 0.794 342 A CB -0.204 18.760 19.000 -0.061 0.000 1.029 342 A HN 0.703 nan 8.150 nan 0.000 0.488 343 L N 0.171 121.394 121.223 0.000 0.000 2.123 343 L HA -0.355 3.985 4.340 0.001 0.000 0.217 343 L C 2.375 179.240 176.870 -0.008 0.000 1.081 343 L CA 2.269 57.081 54.840 -0.047 0.000 0.772 343 L CB -0.199 41.837 42.059 -0.039 0.000 0.890 343 L HN 0.926 nan 8.230 nan 0.000 0.437 344 Q N -1.959 117.829 119.800 -0.020 0.000 2.612 344 Q HA 0.288 4.628 4.340 0.001 0.000 0.193 344 Q C 0.988 176.851 176.000 -0.228 0.000 0.828 344 Q CA 0.354 56.142 55.803 -0.025 0.000 0.851 344 Q CB -0.239 28.505 28.738 0.009 0.000 1.178 344 Q HN 0.368 nan 8.270 nan 0.000 0.634 356 N N 0.700 119.369 118.700 -0.052 0.000 2.238 356 N HA 0.105 4.845 4.740 0.001 0.000 0.235 356 N C 0.933 176.299 175.510 -0.240 0.000 1.209 356 N CA 0.632 53.523 53.050 -0.264 0.000 0.879 356 N CB 0.860 38.934 38.487 -0.689 0.000 1.136 356 N HN 0.221 nan 8.380 nan 0.000 0.517 357 S N -0.377 115.241 115.700 -0.136 0.000 2.528 357 S HA 0.088 4.559 4.470 0.001 0.000 0.219 357 S C 0.641 175.125 174.600 -0.193 0.000 0.985 357 S CA -0.135 57.991 58.200 -0.123 0.000 0.914 357 S CB 0.078 63.242 63.200 -0.060 0.000 0.776 357 S HN 0.179 nan 8.310 nan 0.000 0.526 358 S N -0.027 115.476 115.700 -0.328 0.000 2.595 358 S HA 0.587 5.057 4.470 0.001 0.000 0.270 358 S C -1.207 172.987 174.600 -0.677 0.000 1.145 358 S CA -1.196 56.731 58.200 -0.455 0.000 0.825 358 S CB 0.299 63.086 63.200 -0.688 0.000 1.107 358 S HN 0.250 nan 8.310 nan 0.000 0.461 359 I N 2.162 122.496 120.570 -0.393 0.000 2.325 359 I HA 0.393 4.563 4.170 0.001 0.000 0.291 359 I C -0.836 175.076 176.117 -0.343 0.000 1.019 359 I CA -0.420 60.703 61.300 -0.295 0.000 1.302 359 I CB 0.314 38.313 38.000 -0.002 0.000 1.401 359 I HN 0.482 nan 8.210 nan 0.000 0.485 360 F N 5.123 125.125 119.950 0.086 0.000 2.378 360 F HA 0.328 4.856 4.527 0.001 0.000 0.325 360 F C 1.150 176.963 175.800 0.022 0.000 1.097 360 F CA -0.772 57.275 58.000 0.077 0.000 1.079 360 F CB 0.624 39.668 39.000 0.073 0.000 1.240 360 F HN 0.303 nan 8.300 nan 0.000 0.519 361 L N 0.548 121.886 121.223 0.191 0.000 2.622 361 L HA -0.054 4.286 4.340 0.001 0.000 0.233 361 L C 1.656 178.590 176.870 0.106 0.000 1.156 361 L CA 0.944 55.807 54.840 0.038 0.000 0.866 361 L CB -1.059 40.920 42.059 -0.133 0.000 0.980 361 L HN 0.850 nan 8.230 nan 0.000 0.448 362 T N -6.049 108.597 114.554 0.154 0.000 3.015 362 T HA 0.072 4.422 4.350 0.001 0.000 0.250 362 T C 0.701 175.470 174.700 0.115 0.000 1.057 362 T CA -0.501 61.667 62.100 0.114 0.000 1.066 362 T CB -0.033 68.880 68.868 0.075 0.000 0.959 362 T HN 0.002 nan 8.240 nan 0.000 0.488 363 D N 3.817 124.312 120.400 0.158 0.000 2.548 363 D HA 0.145 4.785 4.640 0.001 0.000 0.231 363 D C 0.854 177.205 176.300 0.085 0.000 1.142 363 D CA 0.691 54.770 54.000 0.133 0.000 0.866 363 D CB 0.948 41.833 40.800 0.142 0.000 1.190 363 D HN 0.572 nan 8.370 nan 0.000 0.469 364 T N -2.032 112.565 114.554 0.072 0.000 2.881 364 T HA 0.530 4.881 4.350 0.001 0.000 0.278 364 T C 1.374 176.102 174.700 0.046 0.000 0.982 364 T CA -0.373 61.759 62.100 0.053 0.000 0.989 364 T CB 1.433 70.328 68.868 0.045 0.000 1.058 364 T HN 0.266 nan 8.240 nan 0.000 0.529 365 A N 0.915 123.756 122.820 0.036 0.000 1.927 365 A HA -0.141 4.179 4.320 0.001 0.000 0.220 365 A C 2.339 179.942 177.584 0.031 0.000 1.185 365 A CA 1.814 53.869 52.037 0.030 0.000 0.639 365 A CB -0.943 18.072 19.000 0.024 0.000 0.820 365 A HN 0.820 nan 8.150 nan 0.000 0.451 366 K N -0.290 120.129 120.400 0.032 0.000 2.026 366 K HA -0.160 4.161 4.320 0.001 0.000 0.208 366 K C 2.204 178.829 176.600 0.041 0.000 1.048 366 K CA 1.948 58.254 56.287 0.032 0.000 0.929 366 K CB -0.416 32.103 32.500 0.030 0.000 0.713 366 K HN 0.715 nan 8.250 nan 0.000 0.439 367 Q N 0.158 119.990 119.800 0.053 0.000 2.135 367 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 367 Q C 2.262 178.304 176.000 0.069 0.000 0.981 367 Q CA 1.506 57.351 55.803 0.070 0.000 0.856 367 Q CB -0.142 28.647 28.738 0.085 0.000 0.902 367 Q HN 0.351 nan 8.270 nan 0.000 0.425 368 I N 0.857 121.461 120.570 0.056 0.000 2.179 368 I HA -0.306 3.865 4.170 0.001 0.000 0.242 368 I C 2.571 178.713 176.117 0.042 0.000 1.088 368 I CA 1.167 62.496 61.300 0.049 0.000 1.357 368 I CB -0.401 37.621 38.000 0.038 0.000 1.051 368 I HN 0.186 nan 8.210 nan 0.000 0.409 369 K N 0.934 121.353 120.400 0.032 0.000 2.001 369 K HA -0.222 4.099 4.320 0.001 0.000 0.214 369 K C 2.109 178.718 176.600 0.015 0.000 1.050 369 K CA 2.502 58.801 56.287 0.019 0.000 0.934 369 K CB -0.275 32.234 32.500 0.015 0.000 0.718 369 K HN 0.247 nan 8.250 nan 0.000 0.443 370 T N 2.059 116.629 114.554 0.025 0.000 2.607 370 T HA -0.165 4.186 4.350 0.001 0.000 0.267 370 T C 1.786 176.505 174.700 0.033 0.000 1.049 370 T CA 1.607 63.718 62.100 0.019 0.000 1.162 370 T CB -0.196 68.704 68.868 0.054 0.000 0.863 370 T HN 0.254 nan 8.240 nan 0.000 0.424 371 K N 0.712 121.180 120.400 0.114 0.000 2.034 371 K HA -0.096 4.225 4.320 0.001 0.000 0.214 371 K C 2.410 179.063 176.600 0.087 0.000 1.051 371 K CA 1.069 57.472 56.287 0.192 0.000 0.931 371 K CB -1.147 31.420 32.500 0.112 0.000 0.715 371 K HN 0.292 nan 8.250 nan 0.000 0.446 372 V N 2.413 122.339 119.914 0.021 0.000 2.270 372 V HA -0.224 3.897 4.120 0.001 0.000 0.245 372 V C 2.148 178.212 176.094 -0.050 0.000 1.043 372 V CA 1.714 63.998 62.300 -0.027 0.000 1.014 372 V CB -0.514 31.296 31.823 -0.021 0.000 0.645 372 V HN 0.305 nan 8.190 nan 0.000 0.447 373 N N 0.459 119.128 118.700 -0.053 0.000 2.084 373 N HA -0.134 4.607 4.740 0.001 0.000 0.190 373 N C 1.773 177.212 175.510 -0.119 0.000 1.030 373 N CA 1.426 54.433 53.050 -0.073 0.000 0.849 373 N CB -0.180 38.271 38.487 -0.060 0.000 1.012 373 N HN 0.535 nan 8.380 nan 0.000 0.423 374 K N -0.760 119.517 120.400 -0.205 0.000 2.352 374 K HA 0.100 4.420 4.320 0.001 0.000 0.194 374 K C 0.889 177.202 176.600 -0.479 0.000 1.038 374 K CA 0.461 56.529 56.287 -0.365 0.000 1.023 374 K CB 0.397 32.597 32.500 -0.500 0.000 0.840 374 K HN 0.309 nan 8.250 nan 0.000 0.519 375 H N -0.390 118.672 119.070 -0.013 0.000 2.800 375 H HA 0.245 4.801 4.556 0.001 0.000 0.257 375 H C 0.384 175.706 175.328 -0.010 0.000 0.967 375 H CA -0.102 55.943 56.048 -0.006 0.000 1.192 375 H CB 0.247 30.003 29.762 -0.011 0.000 1.441 375 H HN 0.003 nan 8.280 nan 0.000 0.461 376 A N 2.532 125.379 122.820 0.045 0.000 2.537 376 A HA 0.028 4.349 4.320 0.001 0.000 0.260 376 A C -0.167 177.435 177.584 0.030 0.000 1.082 376 A CA -0.108 51.912 52.037 -0.028 0.000 0.765 376 A CB -1.099 17.823 19.000 -0.129 0.000 1.019 376 A HN 0.246 nan 8.150 nan 0.000 0.507 377 F N 3.461 123.369 119.950 -0.070 0.000 2.629 377 F HA 0.217 4.745 4.527 0.001 0.000 0.369 377 F C 0.940 176.733 175.800 -0.012 0.000 1.125 377 F CA 1.404 59.385 58.000 -0.030 0.000 1.330 377 F CB 0.596 39.579 39.000 -0.028 0.000 1.071 377 F HN 0.490 nan 8.300 nan 0.000 0.595 378 S N 3.228 118.461 115.700 -0.778 0.000 2.472 378 S HA 0.604 5.074 4.470 0.001 0.000 0.303 378 S C 0.546 174.796 174.600 -0.583 0.000 1.099 378 S CA -0.124 57.794 58.200 -0.470 0.000 1.077 378 S CB 1.222 64.266 63.200 -0.261 0.000 1.031 378 S HN 0.957 nan 8.310 nan 0.000 0.487 379 G N 2.781 111.519 108.800 -0.104 0.000 3.277 379 G HA2 0.433 4.394 3.960 0.001 0.000 0.243 379 G HA3 0.433 4.394 3.960 0.001 0.000 0.243 379 G C 0.571 175.505 174.900 0.057 0.000 1.107 379 G CA 0.020 45.129 45.100 0.014 0.000 0.771 379 G HN 0.889 nan 8.290 nan 0.000 0.544 380 G N -0.081 108.785 108.800 0.110 0.000 2.535 380 G HA2 0.465 4.425 3.960 0.001 0.000 0.282 380 G HA3 0.465 4.425 3.960 0.001 0.000 0.282 380 G C -0.025 174.920 174.900 0.074 0.000 1.350 380 G CA -0.678 44.495 45.100 0.121 0.000 1.039 380 G HN 0.096 nan 8.290 nan 0.000 0.509 381 R N -0.567 120.048 120.500 0.191 0.000 2.543 381 R HA 0.192 4.532 4.340 0.001 0.000 0.268 381 R C 1.115 177.463 176.300 0.081 0.000 1.067 381 R CA -0.621 55.536 56.100 0.094 0.000 1.142 381 R CB 0.635 31.003 30.300 0.112 0.000 1.110 381 R HN 0.582 nan 8.270 nan 0.000 0.549 382 D N 0.501 120.930 120.400 0.048 0.000 2.088 382 D HA -0.116 4.524 4.640 0.001 0.000 0.191 382 D C 0.642 176.956 176.300 0.024 0.000 0.992 382 D CA 1.884 55.899 54.000 0.025 0.000 0.831 382 D CB -0.080 40.733 40.800 0.023 0.000 0.973 382 D HN 0.595 nan 8.370 nan 0.000 0.447 383 T N -1.945 112.631 114.554 0.037 0.000 2.925 383 T HA 0.442 4.792 4.350 0.001 0.000 0.285 383 T C 1.579 176.298 174.700 0.031 0.000 1.021 383 T CA -0.778 61.335 62.100 0.021 0.000 1.042 383 T CB 1.643 70.520 68.868 0.016 0.000 1.037 383 T HN -0.063 nan 8.240 nan 0.000 0.481 384 I N 0.492 121.062 120.570 -0.000 0.000 2.657 384 I HA -0.160 4.010 4.170 0.001 0.000 0.261 384 I C 2.181 178.304 176.117 0.011 0.000 1.212 384 I CA 1.144 62.439 61.300 -0.008 0.000 1.453 384 I CB -0.402 37.575 38.000 -0.038 0.000 1.092 384 I HN 0.685 nan 8.210 nan 0.000 0.452 385 E N 1.134 121.334 120.200 0.000 0.000 2.028 385 E HA -0.179 4.171 4.350 0.001 0.000 0.190 385 E C 2.041 178.613 176.600 -0.047 0.000 0.984 385 E CA 1.175 57.560 56.400 -0.025 0.000 0.800 385 E CB -0.161 29.525 29.700 -0.024 0.000 0.758 385 E HN 0.477 nan 8.360 nan 0.000 0.448 386 E N -0.330 119.872 120.200 0.004 0.000 2.150 386 E HA -0.180 4.171 4.350 0.001 0.000 0.193 386 E C 2.028 178.645 176.600 0.028 0.000 0.985 386 E CA 0.855 57.274 56.400 0.031 0.000 0.814 386 E CB -0.131 29.682 29.700 0.188 0.000 0.752 386 E HN 0.307 nan 8.360 nan 0.000 0.466 387 H N 1.295 120.341 119.070 -0.039 0.000 2.363 387 H HA 0.044 4.601 4.556 0.001 0.000 0.301 387 H C 1.862 177.122 175.328 -0.113 0.000 1.074 387 H CA 1.091 57.096 56.048 -0.072 0.000 1.354 387 H CB 0.335 30.045 29.762 -0.087 0.000 1.397 387 H HN -0.051 nan 8.280 nan 0.000 0.516 388 R N 0.685 121.226 120.500 0.068 0.000 2.241 388 R HA -0.099 4.241 4.340 0.001 0.000 0.224 388 R C 2.177 178.407 176.300 -0.117 0.000 1.101 388 R CA 0.749 56.848 56.100 -0.001 0.000 0.995 388 R CB -0.208 30.080 30.300 -0.019 0.000 0.870 388 R HN 0.618 nan 8.270 nan 0.000 0.463 389 Q N -0.923 118.740 119.800 -0.228 0.000 2.252 389 Q HA 0.022 4.362 4.340 0.001 0.000 0.195 389 Q C 1.228 177.004 176.000 -0.374 0.000 0.974 389 Q CA 0.487 56.055 55.803 -0.391 0.000 0.846 389 Q CB 0.134 28.460 28.738 -0.686 0.000 0.943 389 Q HN 0.133 nan 8.270 nan 0.000 0.516 390 F N 0.578 120.446 119.950 -0.137 0.000 2.416 390 F HA 0.297 4.824 4.527 0.001 0.000 0.296 390 F C 1.414 177.055 175.800 -0.265 0.000 1.099 390 F CA 0.991 58.890 58.000 -0.168 0.000 1.427 390 F CB -0.336 38.575 39.000 -0.149 0.000 1.079 390 F HN 0.356 nan 8.300 nan 0.000 0.536 391 G N -0.388 108.254 108.800 -0.264 0.000 2.760 391 G HA2 0.144 4.104 3.960 0.001 0.000 0.246 391 G HA3 0.144 4.104 3.960 0.001 0.000 0.246 391 G C 0.040 174.457 174.900 -0.805 0.000 1.359 391 G CA -0.784 43.970 45.100 -0.577 0.000 0.861 391 G HN 0.643 nan 8.290 nan 0.000 0.541 392 G N -0.731 107.478 108.800 -0.985 0.000 2.434 392 G HA2 0.584 4.544 3.960 0.001 0.000 0.330 392 G HA3 0.584 4.544 3.960 0.001 0.000 0.330 392 G C -0.299 174.381 174.900 -0.367 0.000 1.155 392 G CA 0.193 44.782 45.100 -0.853 0.000 0.917 392 G HN 1.056 nan 8.290 nan 0.000 0.493 393 N N -0.028 118.609 118.700 -0.105 0.000 2.437 393 N HA 0.189 4.929 4.740 0.001 0.000 0.259 393 N C 0.851 176.418 175.510 0.095 0.000 0.983 393 N CA -0.613 52.430 53.050 -0.011 0.000 0.937 393 N CB 1.003 39.489 38.487 -0.002 0.000 1.122 393 N HN 0.235 nan 8.380 nan 0.000 0.499 394 C N 1.757 121.047 119.300 -0.018 0.000 2.500 394 C HA 0.078 4.539 4.460 0.001 0.000 0.273 394 C C 1.389 176.415 174.990 0.061 0.000 1.428 394 C CA 0.001 58.939 59.018 -0.133 0.000 1.766 394 C CB -0.714 26.597 27.740 -0.716 0.000 1.817 394 C HN 0.736 nan 8.230 nan 0.000 0.543 395 D N 0.986 121.423 120.400 0.061 0.000 2.269 395 D HA -0.067 4.573 4.640 0.001 0.000 0.208 395 D C 2.068 178.448 176.300 0.133 0.000 0.963 395 D CA 1.276 55.333 54.000 0.095 0.000 0.864 395 D CB -0.042 40.789 40.800 0.051 0.000 0.936 395 D HN 0.527 nan 8.370 nan 0.000 0.505 396 V N -2.209 117.804 119.914 0.165 0.000 3.612 396 V HA 0.174 4.295 4.120 0.001 0.000 0.268 396 V C 0.326 176.621 176.094 0.335 0.000 1.365 396 V CA -0.340 62.099 62.300 0.232 0.000 1.044 396 V CB -0.084 31.909 31.823 0.283 0.000 0.820 396 V HN -0.224 nan 8.190 nan 0.000 0.444 397 D N 1.088 121.649 120.400 0.268 0.000 2.349 397 D HA 0.171 4.812 4.640 0.001 0.000 0.266 397 D C 1.230 177.653 176.300 0.206 0.000 1.293 397 D CA 0.550 54.686 54.000 0.227 0.000 0.926 397 D CB 1.474 42.386 40.800 0.187 0.000 1.090 397 D HN 0.046 nan 8.370 nan 0.000 0.502 398 V N 3.163 123.186 119.914 0.181 0.000 2.392 398 V HA -0.247 3.874 4.120 0.001 0.000 0.249 398 V C 2.257 178.293 176.094 -0.097 0.000 1.059 398 V CA 1.819 64.139 62.300 0.033 0.000 1.051 398 V CB -0.436 31.348 31.823 -0.066 0.000 0.658 398 V HN 0.587 nan 8.190 nan 0.000 0.455 399 S N -0.778 114.868 115.700 -0.090 0.000 2.359 399 S HA -0.119 4.352 4.470 0.001 0.000 0.224 399 S C 0.828 175.444 174.600 0.026 0.000 1.035 399 S CA 1.191 59.332 58.200 -0.098 0.000 1.018 399 S CB -0.335 62.804 63.200 -0.103 0.000 0.876 399 S HN 0.538 nan 8.310 nan 0.000 0.448 403 L N 0.685 121.998 121.223 0.151 0.000 2.093 403 L HA -0.148 4.192 4.340 0.001 0.000 0.208 403 L C 2.344 179.143 176.870 -0.118 0.000 1.085 403 L CA 2.202 57.038 54.840 -0.007 0.000 0.755 403 L CB -0.589 41.337 42.059 -0.222 0.000 0.904 403 L HN 0.436 nan 8.230 nan 0.000 0.435 404 T N -3.140 111.243 114.554 -0.284 0.000 2.929 404 T HA -0.166 4.184 4.350 0.001 0.000 0.271 404 T C 1.503 176.090 174.700 -0.188 0.000 1.085 404 T CA 1.071 62.989 62.100 -0.302 0.000 1.125 404 T CB -0.416 68.215 68.868 -0.396 0.000 0.874 404 T HN 0.141 nan 8.240 nan 0.000 0.494 405 F N 0.005 119.875 119.950 -0.133 0.000 2.317 405 F HA 0.364 4.892 4.527 0.001 0.000 0.293 405 F C 1.524 177.253 175.800 -0.119 0.000 1.085 405 F CA 0.179 58.052 58.000 -0.212 0.000 1.390 405 F CB 0.027 38.597 39.000 -0.716 0.000 1.077 405 F HN 0.134 nan 8.300 nan 0.000 0.517 406 F N -1.358 118.847 119.950 0.425 0.000 2.727 406 F HA 0.274 4.802 4.527 0.001 0.000 0.302 406 F C 0.383 176.224 175.800 0.069 0.000 1.107 406 F CA -0.447 57.718 58.000 0.274 0.000 1.277 406 F CB -0.200 38.936 39.000 0.227 0.000 1.079 406 F HN -0.316 nan 8.300 nan 0.000 0.594 407 L N 1.286 122.592 121.223 0.137 0.000 2.283 407 L HA 0.259 4.600 4.340 0.001 0.000 0.287 407 L C 1.065 177.825 176.870 -0.183 0.000 1.073 407 L CA 0.203 55.039 54.840 -0.007 0.000 0.822 407 L CB 0.381 42.429 42.059 -0.019 0.000 1.186 407 L HN 0.121 nan 8.230 nan 0.000 0.436 408 E N 1.555 121.593 120.200 -0.269 0.000 2.274 408 E HA -0.097 4.254 4.350 0.001 0.000 0.194 408 E C -0.026 176.417 176.600 -0.262 0.000 0.996 408 E CA 0.395 56.518 56.400 -0.461 0.000 0.840 408 E CB 0.238 29.689 29.700 -0.414 0.000 0.772 408 E HN 0.642 nan 8.360 nan 0.000 0.491 409 D N 1.084 121.396 120.400 -0.146 0.000 2.359 409 D HA -0.048 4.592 4.640 0.001 0.000 0.250 409 D C 0.043 176.303 176.300 -0.068 0.000 1.264 409 D CA 0.013 53.961 54.000 -0.087 0.000 0.911 409 D CB 0.770 41.540 40.800 -0.049 0.000 1.056 409 D HN -0.068 nan 8.370 nan 0.000 0.499 410 D N 2.617 122.980 120.400 -0.061 0.000 2.149 410 D HA -0.155 4.485 4.640 0.001 0.000 0.198 410 D C 1.208 177.507 176.300 -0.002 0.000 0.990 410 D CA 0.928 54.909 54.000 -0.030 0.000 0.839 410 D CB 0.303 41.091 40.800 -0.021 0.000 0.948 410 D HN 0.516 nan 8.370 nan 0.000 0.460 411 D N 0.139 120.537 120.400 -0.003 0.000 2.097 411 D HA -0.127 4.513 4.640 0.001 0.000 0.197 411 D C 1.910 178.224 176.300 0.023 0.000 0.984 411 D CA 0.785 54.792 54.000 0.012 0.000 0.826 411 D CB -0.095 40.709 40.800 0.007 0.000 0.973 411 D HN 0.216 nan 8.370 nan 0.000 0.460 412 K N 0.413 120.822 120.400 0.014 0.000 2.097 412 K HA -0.134 4.186 4.320 0.001 0.000 0.206 412 K C 2.180 178.808 176.600 0.047 0.000 1.049 412 K CA 0.484 56.786 56.287 0.026 0.000 0.933 412 K CB -0.108 32.400 32.500 0.013 0.000 0.717 412 K HN -0.030 nan 8.250 nan 0.000 0.442 413 L N 1.563 122.806 121.223 0.033 0.000 2.046 413 L HA -0.147 4.193 4.340 0.001 0.000 0.208 413 L C 2.115 179.077 176.870 0.154 0.000 1.077 413 L CA 1.929 56.802 54.840 0.056 0.000 0.747 413 L CB -0.499 41.551 42.059 -0.014 0.000 0.896 413 L HN 0.195 nan 8.230 nan 0.000 0.432 414 E N -0.702 119.564 120.200 0.110 0.000 2.106 414 E HA -0.252 4.098 4.350 0.001 0.000 0.192 414 E C 2.153 178.820 176.600 0.112 0.000 0.984 414 E CA 1.339 57.811 56.400 0.119 0.000 0.806 414 E CB -0.398 29.345 29.700 0.072 0.000 0.750 414 E HN 0.629 nan 8.360 nan 0.000 0.458 415 Q N 0.319 120.174 119.800 0.091 0.000 2.046 415 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 415 Q C 2.290 178.355 176.000 0.109 0.000 0.975 415 Q CA 1.619 57.470 55.803 0.080 0.000 0.836 415 Q CB -0.216 28.559 28.738 0.061 0.000 0.896 415 Q HN 0.450 nan 8.270 nan 0.000 0.428 416 I N 0.436 121.094 120.570 0.146 0.000 2.286 416 I HA -0.280 3.890 4.170 0.001 0.000 0.248 416 I C 2.848 179.099 176.117 0.223 0.000 1.115 416 I CA 1.106 62.519 61.300 0.188 0.000 1.392 416 I CB -0.391 37.736 38.000 0.212 0.000 1.065 416 I HN 0.218 nan 8.210 nan 0.000 0.418 417 R N 1.477 122.126 120.500 0.248 0.000 2.070 417 R HA -0.187 4.153 4.340 0.001 0.000 0.233 417 R C 2.334 178.640 176.300 0.010 0.000 1.137 417 R CA 1.607 57.723 56.100 0.026 0.000 0.945 417 R CB -0.058 30.273 30.300 0.051 0.000 0.845 417 R HN 0.259 nan 8.270 nan 0.000 0.430 418 K N 0.211 120.639 120.400 0.046 0.000 2.001 418 K HA -0.166 4.154 4.320 0.001 0.000 0.214 418 K C 1.743 178.366 176.600 0.039 0.000 1.050 418 K CA 1.934 58.238 56.287 0.027 0.000 0.934 418 K CB -0.234 32.285 32.500 0.032 0.000 0.718 418 K HN 0.276 nan 8.250 nan 0.000 0.443 419 D N -0.303 120.143 120.400 0.076 0.000 2.218 419 D HA -0.172 4.468 4.640 0.001 0.000 0.204 419 D C 1.675 178.055 176.300 0.133 0.000 0.976 419 D CA 1.043 55.096 54.000 0.089 0.000 0.853 419 D CB -0.138 40.722 40.800 0.101 0.000 0.939 419 D HN 0.234 nan 8.370 nan 0.000 0.481 420 Y N 1.082 121.389 120.300 0.011 0.000 2.420 420 Y HA -0.051 4.499 4.550 0.001 0.000 0.292 420 Y C 2.165 178.034 175.900 -0.052 0.000 1.119 420 Y CA 1.031 59.145 58.100 0.023 0.000 1.229 420 Y CB 0.081 38.536 38.460 -0.009 0.000 1.026 420 Y HN -0.159 nan 8.280 nan 0.000 0.554 421 T N -1.019 113.491 114.554 -0.074 0.000 3.014 421 T HA -0.096 4.255 4.350 0.001 0.000 0.263 421 T C 2.089 176.693 174.700 -0.160 0.000 1.078 421 T CA 1.313 63.316 62.100 -0.161 0.000 1.135 421 T CB -0.255 68.553 68.868 -0.100 0.000 0.895 421 T HN 0.500 nan 8.240 nan 0.000 0.480 422 S N 0.381 116.023 115.700 -0.097 0.000 2.371 422 S HA 0.324 4.794 4.470 0.001 0.000 0.221 422 S C 1.975 176.515 174.600 -0.100 0.000 1.036 422 S CA 1.077 59.230 58.200 -0.078 0.000 0.965 422 S CB -0.185 62.995 63.200 -0.033 0.000 0.845 422 S HN 0.612 nan 8.310 nan 0.000 0.475 423 G N 0.732 109.492 108.800 -0.067 0.000 2.421 423 G HA2 0.130 4.090 3.960 0.001 0.000 0.188 423 G HA3 0.130 4.090 3.960 0.001 0.000 0.188 423 G C 0.385 175.339 174.900 0.091 0.000 1.001 423 G CA 0.018 45.128 45.100 0.015 0.000 0.693 423 G HN 1.059 nan 8.290 nan 0.000 0.479 427 T N 0.527 115.111 114.554 0.050 0.000 2.624 427 T HA -0.232 4.119 4.350 0.001 0.000 0.266 427 T C 1.592 176.311 174.700 0.031 0.000 1.050 427 T CA 2.452 64.650 62.100 0.163 0.000 1.163 427 T CB -0.302 68.618 68.868 0.086 0.000 0.861 427 T HN 0.925 nan 8.240 nan 0.000 0.443 428 G N 0.385 109.176 108.800 -0.015 0.000 2.450 428 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 428 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 428 G C 1.371 176.266 174.900 -0.008 0.000 1.130 428 G CA 1.098 46.185 45.100 -0.021 0.000 0.760 428 G HN 0.607 nan 8.290 nan 0.000 0.557 429 E N -0.527 119.678 120.200 0.008 0.000 2.107 429 E HA -0.047 4.303 4.350 0.001 0.000 0.191 429 E C 2.363 178.975 176.600 0.020 0.000 0.982 429 E CA 0.450 56.861 56.400 0.020 0.000 0.809 429 E CB -0.117 29.606 29.700 0.038 0.000 0.756 429 E HN 0.324 nan 8.360 nan 0.000 0.459 430 L N 1.658 122.889 121.223 0.013 0.000 2.027 430 L HA -0.145 4.196 4.340 0.001 0.000 0.206 430 L C 1.928 178.775 176.870 -0.038 0.000 1.074 430 L CA 1.855 56.670 54.840 -0.041 0.000 0.745 430 L CB -0.257 41.675 42.059 -0.211 0.000 0.898 430 L HN -0.063 nan 8.230 nan 0.000 0.433 431 K N -0.502 119.874 120.400 -0.040 0.000 2.280 431 K HA -0.234 4.087 4.320 0.001 0.000 0.202 431 K C 2.109 178.702 176.600 -0.012 0.000 1.047 431 K CA 1.471 57.738 56.287 -0.034 0.000 0.942 431 K CB -0.119 32.357 32.500 -0.040 0.000 0.739 431 K HN 0.321 nan 8.250 nan 0.000 0.457 432 K N 0.759 121.156 120.400 -0.005 0.000 2.167 432 K HA -0.005 4.315 4.320 0.001 0.000 0.203 432 K C 2.004 178.612 176.600 0.013 0.000 1.052 432 K CA 0.777 57.066 56.287 0.004 0.000 0.956 432 K CB 0.070 32.572 32.500 0.004 0.000 0.735 432 K HN 0.080 nan 8.250 nan 0.000 0.451 433 A N 1.077 123.907 122.820 0.016 0.000 1.930 433 A HA -0.108 4.212 4.320 0.001 0.000 0.217 433 A C 1.968 179.573 177.584 0.034 0.000 1.175 433 A CA 1.110 53.162 52.037 0.025 0.000 0.627 433 A CB -0.501 18.516 19.000 0.029 0.000 0.815 433 A HN 0.370 nan 8.150 nan 0.000 0.443 434 L N 0.097 121.341 121.223 0.035 0.000 2.027 434 L HA -0.045 4.296 4.340 0.001 0.000 0.206 434 L C 2.142 179.051 176.870 0.065 0.000 1.074 434 L CA 1.718 56.598 54.840 0.066 0.000 0.745 434 L CB -0.548 41.548 42.059 0.061 0.000 0.898 434 L HN 0.408 nan 8.230 nan 0.000 0.433 435 I N -0.311 120.282 120.570 0.039 0.000 2.335 435 I HA -0.279 3.891 4.170 0.001 0.000 0.251 435 I C 2.192 178.326 176.117 0.028 0.000 1.129 435 I CA 1.380 62.699 61.300 0.031 0.000 1.402 435 I CB -0.395 37.616 38.000 0.019 0.000 1.069 435 I HN 0.387 nan 8.210 nan 0.000 0.424 436 E N 0.008 120.224 120.200 0.027 0.000 2.347 436 E HA -0.103 4.247 4.350 0.001 0.000 0.196 436 E C 2.164 178.780 176.600 0.026 0.000 1.008 436 E CA 0.678 57.092 56.400 0.023 0.000 0.852 436 E CB 0.224 29.937 29.700 0.021 0.000 0.783 436 E HN 0.344 nan 8.360 nan 0.000 0.505 437 V N 0.771 120.708 119.914 0.038 0.000 2.575 437 V HA -0.118 4.002 4.120 0.001 0.000 0.242 437 V C 2.079 178.181 176.094 0.015 0.000 1.045 437 V CA 0.856 63.184 62.300 0.046 0.000 1.065 437 V CB -0.129 31.750 31.823 0.093 0.000 0.717 437 V HN 0.236 nan 8.190 nan 0.000 0.467 438 L N -0.397 120.831 121.223 0.009 0.000 2.027 438 L HA -0.197 4.144 4.340 0.001 0.000 0.206 438 L C 2.695 179.541 176.870 -0.039 0.000 1.074 438 L CA 1.604 56.415 54.840 -0.049 0.000 0.745 438 L CB -0.682 41.375 42.059 -0.003 0.000 0.898 438 L HN 0.371 nan 8.230 nan 0.000 0.433 439 Q N 0.125 119.922 119.800 -0.005 0.000 2.045 439 Q HA -0.207 4.133 4.340 0.001 0.000 0.206 439 Q C -0.467 175.533 176.000 0.000 0.000 0.991 439 Q CA 2.032 57.837 55.803 0.003 0.000 0.851 439 Q CB -1.227 27.518 28.738 0.012 0.000 0.911 439 Q HN 0.462 nan 8.270 nan 0.000 0.418 440 P HA -0.158 nan 4.420 nan 0.000 0.219 440 P C 1.503 178.803 177.300 0.001 0.000 1.150 440 P CA 0.958 64.061 63.100 0.005 0.000 0.814 440 P CB -0.034 31.672 31.700 0.009 0.000 0.787 441 L N 0.003 121.213 121.223 -0.023 0.000 1.970 441 L HA -0.152 4.189 4.340 0.001 0.000 0.212 441 L C 2.593 179.449 176.870 -0.024 0.000 1.071 441 L CA 1.953 56.766 54.840 -0.045 0.000 0.751 441 L CB -1.141 40.823 42.059 -0.159 0.000 0.889 441 L HN -0.219 nan 8.230 nan 0.000 0.432 442 I N -0.513 120.030 120.570 -0.045 0.000 2.315 442 I HA -0.244 3.927 4.170 0.001 0.000 0.248 442 I C 2.594 178.744 176.117 0.055 0.000 1.117 442 I CA 0.985 62.282 61.300 -0.005 0.000 1.404 442 I CB -0.627 37.359 38.000 -0.023 0.000 1.071 442 I HN 0.403 nan 8.210 nan 0.000 0.419 443 A N 0.647 123.487 122.820 0.034 0.000 1.902 443 A HA -0.216 4.104 4.320 0.001 0.000 0.217 443 A C 2.202 179.809 177.584 0.039 0.000 1.181 443 A CA 1.632 53.690 52.037 0.036 0.000 0.623 443 A CB -0.529 18.485 19.000 0.023 0.000 0.818 443 A HN 0.441 nan 8.150 nan 0.000 0.443 444 E N -1.433 118.791 120.200 0.039 0.000 2.150 444 E HA -0.188 4.162 4.350 0.001 0.000 0.193 444 E C 1.992 178.612 176.600 0.034 0.000 0.985 444 E CA 0.896 57.314 56.400 0.029 0.000 0.814 444 E CB -0.307 29.410 29.700 0.028 0.000 0.752 444 E HN 0.813 nan 8.360 nan 0.000 0.466 445 H N 1.549 120.607 119.070 -0.020 0.000 2.326 445 H HA -0.076 4.481 4.556 0.001 0.000 0.301 445 H C 1.843 177.158 175.328 -0.021 0.000 1.081 445 H CA 1.583 57.616 56.048 -0.024 0.000 1.334 445 H CB 0.334 30.080 29.762 -0.027 0.000 1.385 445 H HN 0.207 nan 8.280 nan 0.000 0.504 446 Q N 0.133 119.984 119.800 0.085 0.000 2.124 446 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 446 Q C 2.562 178.537 176.000 -0.041 0.000 0.977 446 Q CA 1.223 57.045 55.803 0.033 0.000 0.850 446 Q CB -0.079 28.701 28.738 0.070 0.000 0.901 446 Q HN 0.489 nan 8.270 nan 0.000 0.429 447 A N 1.475 124.277 122.820 -0.030 0.000 1.877 447 A HA -0.194 4.127 4.320 0.001 0.000 0.216 447 A C 2.034 179.579 177.584 -0.066 0.000 1.186 447 A CA 1.328 53.345 52.037 -0.035 0.000 0.620 447 A CB -0.382 18.608 19.000 -0.017 0.000 0.822 447 A HN 0.200 nan 8.150 nan 0.000 0.443 448 R N -1.149 119.289 120.500 -0.105 0.000 2.115 448 R HA -0.059 4.281 4.340 0.001 0.000 0.230 448 R C 2.480 178.683 176.300 -0.162 0.000 1.111 448 R CA 1.233 57.258 56.100 -0.126 0.000 0.976 448 R CB -0.276 29.934 30.300 -0.150 0.000 0.870 448 R HN 0.544 nan 8.270 nan 0.000 0.445 449 R N 1.256 121.615 120.500 -0.235 0.000 2.096 449 R HA -0.167 4.173 4.340 0.001 0.000 0.235 449 R C 2.021 178.257 176.300 -0.107 0.000 1.127 449 R CA 1.570 57.544 56.100 -0.209 0.000 0.968 449 R CB -0.005 30.162 30.300 -0.222 0.000 0.861 449 R HN -0.127 nan 8.270 nan 0.000 0.440 450 K N 1.162 121.516 120.400 -0.078 0.000 2.152 450 K HA -0.150 4.171 4.320 0.001 0.000 0.206 450 K C 1.316 177.895 176.600 -0.034 0.000 1.048 450 K CA 1.791 58.052 56.287 -0.043 0.000 0.933 450 K CB 0.069 32.551 32.500 -0.030 0.000 0.721 450 K HN 0.343 nan 8.250 nan 0.000 0.447 451 E N -0.383 119.793 120.200 -0.040 0.000 2.427 451 E HA -0.002 4.349 4.350 0.001 0.000 0.196 451 E C -0.396 176.196 176.600 -0.012 0.000 1.028 451 E CA 0.057 56.444 56.400 -0.022 0.000 0.864 451 E CB 0.353 30.042 29.700 -0.019 0.000 0.813 451 E HN -0.041 nan 8.360 nan 0.000 0.514 452 V N 3.501 123.399 119.914 -0.028 0.000 2.390 452 V HA -0.016 4.104 4.120 0.001 0.000 0.260 452 V C 0.742 176.836 176.094 0.000 0.000 1.043 452 V CA 0.134 62.426 62.300 -0.013 0.000 1.047 452 V CB -0.173 31.619 31.823 -0.052 0.000 1.066 452 V HN 0.221 nan 8.190 nan 0.000 0.481 453 T N 0.563 115.131 114.554 0.022 0.000 2.874 453 T HA 0.210 4.560 4.350 0.001 0.000 0.281 453 T C 0.865 175.584 174.700 0.031 0.000 0.994 453 T CA -0.728 61.385 62.100 0.022 0.000 1.015 453 T CB 1.224 70.107 68.868 0.025 0.000 1.028 453 T HN 0.514 nan 8.240 nan 0.000 0.523 454 D N 0.622 121.037 120.400 0.026 0.000 2.178 454 D HA -0.069 4.571 4.640 0.001 0.000 0.201 454 D C 1.840 178.169 176.300 0.048 0.000 0.980 454 D CA 1.111 55.131 54.000 0.032 0.000 0.842 454 D CB -0.081 40.736 40.800 0.027 0.000 0.948 454 D HN 0.670 nan 8.370 nan 0.000 0.472 455 E N 0.598 120.824 120.200 0.044 0.000 2.077 455 E HA -0.079 4.272 4.350 0.001 0.000 0.193 455 E C 2.302 178.943 176.600 0.067 0.000 0.989 455 E CA 0.397 56.825 56.400 0.047 0.000 0.800 455 E CB -0.219 29.500 29.700 0.032 0.000 0.746 455 E HN 0.362 nan 8.360 nan 0.000 0.452 456 I N -0.124 120.499 120.570 0.087 0.000 2.163 456 I HA -0.229 3.941 4.170 0.001 0.000 0.240 456 I C 2.397 178.668 176.117 0.258 0.000 1.081 456 I CA 0.781 62.175 61.300 0.157 0.000 1.353 456 I CB -0.400 37.705 38.000 0.174 0.000 1.054 456 I HN 0.044 nan 8.210 nan 0.000 0.407 457 V N 1.393 121.412 119.914 0.176 0.000 2.332 457 V HA -0.349 3.771 4.120 0.001 0.000 0.248 457 V C 2.615 178.812 176.094 0.172 0.000 1.055 457 V CA 2.434 64.826 62.300 0.155 0.000 1.038 457 V CB -0.487 31.358 31.823 0.037 0.000 0.651 457 V HN 0.438 nan 8.190 nan 0.000 0.450 458 K N -0.347 120.128 120.400 0.125 0.000 2.063 458 K HA -0.288 4.032 4.320 0.001 0.000 0.208 458 K C 2.242 178.919 176.600 0.129 0.000 1.048 458 K CA 2.323 58.680 56.287 0.117 0.000 0.928 458 K CB -0.355 32.197 32.500 0.087 0.000 0.713 458 K HN 0.718 nan 8.250 nan 0.000 0.442 459 E N -0.428 119.835 120.200 0.105 0.000 2.051 459 E HA -0.127 4.224 4.350 0.001 0.000 0.192 459 E C 0.272 176.909 176.600 0.062 0.000 0.991 459 E CA 0.471 56.895 56.400 0.040 0.000 0.799 459 E CB -0.042 29.627 29.700 -0.051 0.000 0.748 459 E HN 0.115 nan 8.360 nan 0.000 0.449 463 P HA 0.281 nan 4.420 nan 0.000 0.263 463 P C -0.465 176.663 177.300 -0.287 0.000 1.195 463 P CA -0.071 62.771 63.100 -0.430 0.000 0.762 463 P CB 0.471 32.112 31.700 -0.099 0.000 0.799 464 R N 1.311 121.565 120.500 -0.409 0.000 2.728 464 R HA 0.434 4.774 4.340 0.001 0.000 0.274 464 R C -0.967 175.156 176.300 -0.296 0.000 1.030 464 R CA -1.275 54.674 56.100 -0.252 0.000 0.876 464 R CB 0.919 31.120 30.300 -0.166 0.000 1.259 464 R HN 0.302 nan 8.270 nan 0.000 0.468 465 K N 1.336 121.605 120.400 -0.219 0.000 2.326 465 K HA 0.310 4.631 4.320 0.001 0.000 0.275 465 K C -0.567 175.904 176.600 -0.215 0.000 1.018 465 K CA -0.498 55.652 56.287 -0.229 0.000 0.962 465 K CB 0.774 33.176 32.500 -0.163 0.000 0.953 465 K HN 0.458 nan 8.250 nan 0.000 0.475 466 L N 3.400 124.477 121.223 -0.244 0.000 2.360 466 L HA 0.317 4.658 4.340 0.001 0.000 0.265 466 L C 0.407 177.192 176.870 -0.141 0.000 1.066 466 L CA -0.821 53.907 54.840 -0.188 0.000 0.929 466 L CB 0.827 42.761 42.059 -0.208 0.000 1.306 466 L HN 0.927 nan 8.230 nan 0.000 0.434 467 A N 0.000 122.754 122.820 -0.110 0.000 2.254 467 A HA 0.000 4.320 4.320 0.001 0.000 0.244 467 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 467 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 467 A HN 0.000 nan 8.150 nan 0.000 0.486