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 3bmq_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQGXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.094 0.000 1.382 2 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 A N 4.567 127.315 122.820 -0.119 0.000 2.462 3 A HA 0.421 4.741 4.320 -0.000 0.000 0.243 3 A C -2.155 175.295 177.584 -0.224 0.000 1.076 3 A CA -0.624 51.296 52.037 -0.194 0.000 0.773 3 A CB -0.311 18.564 19.000 -0.207 0.000 1.010 3 A HN -0.034 nan 8.150 nan 0.000 0.493 4 P HA 0.426 nan 4.420 nan 0.000 0.274 4 P C -0.595 176.595 177.300 -0.183 0.000 1.256 4 P CA -0.037 62.889 63.100 -0.290 0.000 0.795 4 P CB 1.096 32.498 31.700 -0.497 0.000 1.038 5 A N 0.309 123.142 122.820 0.021 0.000 2.386 5 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 5 A C -0.976 176.736 177.584 0.214 0.000 1.068 5 A CA -0.628 51.443 52.037 0.057 0.000 0.743 5 A CB 1.498 20.502 19.000 0.008 0.000 1.258 5 A HN 0.621 nan 8.150 nan 0.000 0.429 6 A N 1.074 123.991 122.820 0.163 0.000 2.414 6 A HA 0.725 5.044 4.320 -0.000 0.000 0.306 6 A C -1.071 176.567 177.584 0.090 0.000 1.054 6 A CA -0.482 51.597 52.037 0.069 0.000 0.724 6 A CB 1.479 20.383 19.000 -0.160 0.000 1.267 6 A HN 1.206 nan 8.150 nan 0.000 0.418 7 V N 2.069 122.029 119.914 0.078 0.000 2.398 7 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 7 V C -0.475 175.638 176.094 0.031 0.000 1.026 7 V CA -0.396 61.955 62.300 0.086 0.000 0.868 7 V CB 1.489 33.372 31.823 0.100 0.000 0.982 7 V HN 0.642 nan 8.190 nan 0.000 0.443 8 V N 4.197 124.146 119.914 0.058 0.000 2.378 8 V HA 0.410 4.530 4.120 -0.000 0.000 0.288 8 V C 0.431 176.587 176.094 0.104 0.000 1.016 8 V CA -0.594 61.731 62.300 0.043 0.000 0.840 8 V CB 1.947 33.790 31.823 0.033 0.000 0.994 8 V HN 1.003 nan 8.190 nan 0.000 0.431 9 T N 0.953 115.548 114.554 0.069 0.000 2.913 9 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 9 T C 1.036 175.883 174.700 0.245 0.000 1.029 9 T CA 0.370 62.554 62.100 0.139 0.000 1.104 9 T CB 1.280 70.090 68.868 -0.097 0.000 0.964 9 T HN 1.940 nan 8.240 nan 0.000 0.532 10 G N 1.337 110.423 108.800 0.477 0.000 2.371 10 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.299 10 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.299 10 G C 0.696 175.685 174.900 0.148 0.000 1.014 10 G CA 0.031 45.282 45.100 0.251 0.000 1.097 10 G HN 1.556 nan 8.290 nan 0.000 0.512 11 A N -0.866 122.042 122.820 0.146 0.000 2.275 11 A HA 0.686 5.006 4.320 -0.000 0.000 0.212 11 A C 2.370 179.990 177.584 0.059 0.000 1.201 11 A CA 1.302 53.394 52.037 0.092 0.000 0.843 11 A CB -0.074 18.985 19.000 0.098 0.000 0.873 11 A HN 1.718 nan 8.150 nan 0.000 0.492 12 A N -0.116 122.739 122.820 0.058 0.000 1.968 12 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 12 A C 1.108 178.693 177.584 0.002 0.000 1.169 12 A CA 0.949 52.994 52.037 0.013 0.000 0.638 12 A CB 0.075 19.073 19.000 -0.004 0.000 0.812 12 A HN 0.437 nan 8.150 nan 0.000 0.446 13 K N -2.307 118.103 120.400 0.017 0.000 2.466 13 K HA 0.587 4.907 4.320 -0.000 0.000 0.260 13 K C -0.018 176.586 176.600 0.007 0.000 1.011 13 K CA -1.027 55.264 56.287 0.007 0.000 0.871 13 K CB 1.976 34.482 32.500 0.010 0.000 1.404 13 K HN 0.248 nan 8.250 nan 0.000 0.450 14 R N -0.310 120.189 120.500 -0.002 0.000 3.835 14 R HA -0.323 4.017 4.340 -0.000 0.000 0.455 14 R C 1.574 177.868 176.300 -0.011 0.000 0.241 14 R CA 1.698 57.792 56.100 -0.010 0.000 1.439 14 R CB -1.542 28.750 30.300 -0.014 0.000 0.987 14 R HN 0.626 nan 8.270 nan 0.000 0.570 15 I N 0.364 120.924 120.570 -0.017 0.000 2.226 15 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 15 I C 2.534 178.646 176.117 -0.007 0.000 1.100 15 I CA 1.848 63.137 61.300 -0.019 0.000 1.374 15 I CB -0.687 37.293 38.000 -0.033 0.000 1.057 15 I HN 0.771 nan 8.210 nan 0.000 0.413 16 G N 0.535 109.339 108.800 0.006 0.000 2.442 16 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.219 16 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.219 16 G C 1.789 176.699 174.900 0.017 0.000 1.141 16 G CA 0.628 45.740 45.100 0.019 0.000 0.763 16 G HN 0.278 nan 8.290 nan 0.000 0.554 17 R N 0.503 121.011 120.500 0.013 0.000 2.073 17 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 17 R C 2.882 179.184 176.300 0.002 0.000 1.134 17 R CA 1.488 57.593 56.100 0.007 0.000 0.952 17 R CB -0.404 29.897 30.300 0.000 0.000 0.850 17 R HN 0.284 nan 8.270 nan 0.000 0.433 18 A N 1.044 123.863 122.820 -0.001 0.000 1.902 18 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 18 A C 2.148 179.732 177.584 -0.000 0.000 1.181 18 A CA 1.438 53.474 52.037 -0.001 0.000 0.623 18 A CB -0.492 18.505 19.000 -0.006 0.000 0.818 18 A HN 0.368 nan 8.150 nan 0.000 0.443 19 I N -0.295 120.271 120.570 -0.006 0.000 2.179 19 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 19 I C 3.009 179.116 176.117 -0.017 0.000 1.088 19 I CA 1.118 62.407 61.300 -0.018 0.000 1.357 19 I CB -0.415 37.568 38.000 -0.027 0.000 1.051 19 I HN 0.357 nan 8.210 nan 0.000 0.409 20 A N 0.487 123.306 122.820 -0.002 0.000 1.883 20 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 20 A C 2.447 180.054 177.584 0.039 0.000 1.186 20 A CA 1.957 54.003 52.037 0.014 0.000 0.624 20 A CB -1.054 17.960 19.000 0.024 0.000 0.822 20 A HN 0.246 nan 8.150 nan 0.000 0.444 21 V N 0.313 120.244 119.914 0.029 0.000 2.255 21 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 21 V C 2.510 178.652 176.094 0.080 0.000 1.051 21 V CA 2.416 64.745 62.300 0.048 0.000 1.018 21 V CB -0.683 31.153 31.823 0.023 0.000 0.641 21 V HN 0.529 nan 8.190 nan 0.000 0.445 22 K N -0.446 119.982 120.400 0.046 0.000 2.097 22 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 22 K C 2.143 178.775 176.600 0.055 0.000 1.049 22 K CA 1.288 57.602 56.287 0.045 0.000 0.933 22 K CB -0.331 32.182 32.500 0.023 0.000 0.717 22 K HN 0.370 nan 8.250 nan 0.000 0.442 23 L N 0.156 121.392 121.223 0.021 0.000 2.046 23 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 23 L C 2.738 179.703 176.870 0.158 0.000 1.077 23 L CA 1.208 56.042 54.840 -0.011 0.000 0.747 23 L CB -0.578 41.356 42.059 -0.209 0.000 0.896 23 L HN 0.366 nan 8.230 nan 0.000 0.432 24 H N 0.376 119.478 119.070 0.053 0.000 2.321 24 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 24 H C 2.194 177.552 175.328 0.051 0.000 1.087 24 H CA 1.983 58.063 56.048 0.055 0.000 1.319 24 H CB 0.204 29.980 29.762 0.024 0.000 1.379 24 H HN 0.437 nan 8.280 nan 0.000 0.501 25 Q N -0.488 119.380 119.800 0.113 0.000 2.181 25 Q HA -0.101 4.238 4.340 -0.000 0.000 0.205 25 Q C 2.094 178.101 176.000 0.011 0.000 0.980 25 Q CA 1.957 57.790 55.803 0.049 0.000 0.862 25 Q CB 0.063 28.843 28.738 0.069 0.000 0.905 25 Q HN 0.414 nan 8.270 nan 0.000 0.429 26 T N -1.249 113.339 114.554 0.057 0.000 3.035 26 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 26 T C 1.184 175.887 174.700 0.006 0.000 1.109 26 T CA 1.004 63.149 62.100 0.075 0.000 1.119 26 T CB 0.116 69.089 68.868 0.175 0.000 0.900 26 T HN 0.619 nan 8.240 nan 0.000 0.503 27 G N -0.144 108.618 108.800 -0.062 0.000 2.205 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.180 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.180 27 G C -0.108 174.645 174.900 -0.244 0.000 1.004 27 G CA -0.768 44.220 45.100 -0.186 0.000 0.670 27 G HN 0.471 nan 8.290 nan 0.000 0.496 28 Y N 1.825 122.014 120.300 -0.185 0.000 2.411 28 Y HA 0.529 5.079 4.550 -0.000 0.000 0.333 28 Y C 1.587 177.342 175.900 -0.241 0.000 1.186 28 Y CA -0.101 57.892 58.100 -0.178 0.000 1.381 28 Y CB 0.518 38.917 38.460 -0.102 0.000 1.273 28 Y HN 0.104 nan 8.280 nan 0.000 0.546 29 R N 1.860 122.232 120.500 -0.214 0.000 2.539 29 R HA 0.524 4.864 4.340 -0.000 0.000 0.275 29 R C -0.943 175.176 176.300 -0.303 0.000 1.077 29 R CA -0.730 55.071 56.100 -0.498 0.000 1.097 29 R CB 0.799 30.299 30.300 -1.332 0.000 1.018 29 R HN 0.522 nan 8.270 nan 0.000 0.483 30 V N -1.035 118.815 119.914 -0.107 0.000 2.709 30 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 30 V C -0.408 175.888 176.094 0.337 0.000 1.062 30 V CA -0.982 61.398 62.300 0.133 0.000 0.901 30 V CB 2.114 34.012 31.823 0.126 0.000 1.003 30 V HN 0.397 nan 8.190 nan 0.000 0.425 31 V N 5.780 125.880 119.914 0.310 0.000 2.370 31 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 31 V C 0.092 176.302 176.094 0.194 0.000 1.029 31 V CA -0.243 62.216 62.300 0.265 0.000 0.870 31 V CB 1.257 33.215 31.823 0.226 0.000 0.984 31 V HN 0.808 nan 8.190 nan 0.000 0.451 32 I N 5.712 126.394 120.570 0.187 0.000 2.287 32 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 32 I C 0.415 176.674 176.117 0.237 0.000 1.069 32 I CA -0.227 61.178 61.300 0.175 0.000 1.237 32 I CB 0.223 38.299 38.000 0.126 0.000 1.418 32 I HN 0.675 nan 8.210 nan 0.000 0.481 33 H N 8.053 127.210 119.070 0.145 0.000 2.562 33 H HA 0.332 4.888 4.556 -0.000 0.000 0.352 33 H C -1.521 173.924 175.328 0.195 0.000 1.125 33 H CA -0.073 56.042 56.048 0.113 0.000 1.379 33 H CB 1.245 31.029 29.762 0.037 0.000 1.464 33 H HN 0.554 nan 8.280 nan 0.000 0.563 34 Y N 1.822 121.547 120.300 -0.958 0.000 2.625 34 Y HA 0.268 4.818 4.550 -0.000 0.000 0.338 34 Y C 0.045 175.637 175.900 -0.513 0.000 1.123 34 Y CA -0.953 56.785 58.100 -0.605 0.000 1.046 34 Y CB 1.024 39.355 38.460 -0.215 0.000 1.299 34 Y HN 0.722 nan 8.280 nan 0.000 0.464 35 H N 0.226 119.171 119.070 -0.208 0.000 2.329 35 H HA 0.267 4.823 4.556 -0.000 0.000 0.285 35 H C 0.105 175.479 175.328 0.077 0.000 1.062 35 H CA 0.381 56.372 56.048 -0.095 0.000 1.511 35 H CB 0.621 30.401 29.762 0.032 0.000 1.471 35 H HN 0.713 nan 8.280 nan 0.000 0.613 36 N N 0.442 119.082 118.700 -0.100 0.000 2.356 36 N HA 0.026 4.766 4.740 -0.000 0.000 0.178 36 N C 0.113 175.637 175.510 0.024 0.000 1.075 36 N CA 0.292 53.263 53.050 -0.133 0.000 0.889 36 N CB 0.706 39.072 38.487 -0.202 0.000 0.999 36 N HN 0.051 nan 8.380 nan 0.000 0.464 37 S N 1.048 116.800 115.700 0.087 0.000 3.266 37 S HA 0.347 4.817 4.470 -0.000 0.000 0.209 37 S C 1.367 175.831 174.600 -0.228 0.000 1.409 37 S CA -0.389 57.795 58.200 -0.027 0.000 1.179 37 S CB 0.360 63.555 63.200 -0.008 0.000 1.218 37 S HN 0.309 nan 8.310 nan 0.000 0.514 38 A N 1.740 124.391 122.820 -0.282 0.000 1.883 38 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 38 A C 2.050 179.373 177.584 -0.434 0.000 1.186 38 A CA 1.565 53.210 52.037 -0.653 0.000 0.624 38 A CB -0.420 18.430 19.000 -0.250 0.000 0.822 38 A HN 0.623 nan 8.150 nan 0.000 0.444 39 E N -0.292 119.772 120.200 -0.227 0.000 2.038 39 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 39 E C 2.183 178.689 176.600 -0.157 0.000 1.000 39 E CA 1.245 57.551 56.400 -0.155 0.000 0.803 39 E CB -0.269 29.374 29.700 -0.095 0.000 0.750 39 E HN 0.544 nan 8.360 nan 0.000 0.448 40 A N 0.984 123.714 122.820 -0.149 0.000 1.930 40 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 40 A C 2.356 179.854 177.584 -0.143 0.000 1.175 40 A CA 1.729 53.697 52.037 -0.115 0.000 0.627 40 A CB -0.702 18.251 19.000 -0.080 0.000 0.815 40 A HN 0.418 nan 8.150 nan 0.000 0.443 41 A N -0.430 122.244 122.820 -0.243 0.000 1.877 41 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 41 A C 2.224 179.694 177.584 -0.190 0.000 1.186 41 A CA 1.906 53.794 52.037 -0.249 0.000 0.620 41 A CB -1.013 17.657 19.000 -0.550 0.000 0.822 41 A HN 0.416 nan 8.150 nan 0.000 0.443 42 V N -0.361 119.415 119.914 -0.229 0.000 2.343 42 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 42 V C 2.798 178.838 176.094 -0.091 0.000 1.051 42 V CA 2.270 64.488 62.300 -0.136 0.000 1.036 42 V CB -0.811 30.933 31.823 -0.132 0.000 0.654 42 V HN 0.670 nan 8.190 nan 0.000 0.451 43 S N -0.140 115.503 115.700 -0.094 0.000 2.368 43 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 43 S C 1.951 176.515 174.600 -0.061 0.000 1.030 43 S CA 1.918 60.078 58.200 -0.067 0.000 0.999 43 S CB -0.333 62.829 63.200 -0.063 0.000 0.844 43 S HN 0.429 nan 8.310 nan 0.000 0.459 44 L N 1.971 123.155 121.223 -0.066 0.000 2.017 44 L HA 0.113 4.452 4.340 -0.000 0.000 0.208 44 L C 2.532 179.358 176.870 -0.072 0.000 1.073 44 L CA 2.241 57.043 54.840 -0.062 0.000 0.745 44 L CB -1.407 40.621 42.059 -0.051 0.000 0.894 44 L HN 0.316 nan 8.230 nan 0.000 0.432 45 A N -0.721 122.065 122.820 -0.057 0.000 1.908 45 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 45 A C 2.012 179.568 177.584 -0.047 0.000 1.181 45 A CA 1.993 54.005 52.037 -0.042 0.000 0.627 45 A CB -0.974 18.023 19.000 -0.005 0.000 0.818 45 A HN 0.556 nan 8.150 nan 0.000 0.445 46 D N -0.721 119.654 120.400 -0.042 0.000 2.123 46 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 46 D C 1.910 178.186 176.300 -0.040 0.000 0.992 46 D CA 1.551 55.532 54.000 -0.032 0.000 0.833 46 D CB -0.359 40.423 40.800 -0.031 0.000 0.954 46 D HN 0.762 nan 8.370 nan 0.000 0.455 47 E N 0.308 120.474 120.200 -0.055 0.000 2.051 47 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 47 E C 2.286 178.833 176.600 -0.089 0.000 0.991 47 E CA 0.633 56.998 56.400 -0.057 0.000 0.799 47 E CB -0.093 29.573 29.700 -0.057 0.000 0.748 47 E HN 0.221 nan 8.360 nan 0.000 0.449 48 L N 0.906 122.021 121.223 -0.180 0.000 2.056 48 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 48 L C 2.339 179.101 176.870 -0.180 0.000 1.078 48 L CA 0.830 55.428 54.840 -0.402 0.000 0.749 48 L CB -0.583 41.032 42.059 -0.740 0.000 0.901 48 L HN 0.181 nan 8.230 nan 0.000 0.433 49 N N 0.307 118.964 118.700 -0.071 0.000 2.244 49 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 49 N C 1.762 177.292 175.510 0.034 0.000 1.016 49 N CA 0.996 54.060 53.050 0.022 0.000 0.866 49 N CB -0.061 38.443 38.487 0.029 0.000 0.980 49 N HN 0.330 nan 8.380 nan 0.000 0.430 50 K N 0.818 121.225 120.400 0.012 0.000 2.097 50 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 50 K C 1.519 178.142 176.600 0.038 0.000 1.049 50 K CA 0.902 57.200 56.287 0.019 0.000 0.933 50 K CB 0.202 32.705 32.500 0.006 0.000 0.717 50 K HN 0.113 nan 8.250 nan 0.000 0.442 51 E N 0.348 120.583 120.200 0.058 0.000 2.028 51 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 51 E C 0.284 176.949 176.600 0.109 0.000 0.984 51 E CA 1.148 57.606 56.400 0.097 0.000 0.800 51 E CB 0.198 30.000 29.700 0.170 0.000 0.758 51 E HN 0.180 nan 8.360 nan 0.000 0.448 52 R N 0.588 121.179 120.500 0.152 0.000 2.510 52 R HA 0.234 4.574 4.340 -0.000 0.000 0.294 52 R C -0.676 175.693 176.300 0.114 0.000 1.056 52 R CA -0.259 55.908 56.100 0.112 0.000 0.918 52 R CB 1.892 32.240 30.300 0.081 0.000 1.187 52 R HN 0.001 nan 8.270 nan 0.000 0.437 53 S N 1.860 117.606 115.700 0.076 0.000 2.558 53 S HA -0.009 4.461 4.470 -0.000 0.000 0.288 53 S C 0.319 174.978 174.600 0.099 0.000 1.318 53 S CA -0.282 57.963 58.200 0.075 0.000 1.056 53 S CB 0.195 63.427 63.200 0.054 0.000 0.853 53 S HN 0.814 nan 8.310 nan 0.000 0.505 54 N N -0.187 118.582 118.700 0.116 0.000 2.740 54 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 54 N C 0.454 176.117 175.510 0.255 0.000 1.062 54 N CA 1.121 54.270 53.050 0.165 0.000 0.704 54 N CB -1.858 36.709 38.487 0.134 0.000 0.968 54 N HN 0.975 nan 8.380 nan 0.000 0.547 55 T N -4.730 109.961 114.554 0.228 0.000 3.040 55 T HA 0.635 4.985 4.350 -0.000 0.000 0.266 55 T C 0.261 175.093 174.700 0.220 0.000 1.005 55 T CA 0.219 62.426 62.100 0.178 0.000 0.906 55 T CB 0.785 69.766 68.868 0.188 0.000 1.082 55 T HN 0.452 nan 8.240 nan 0.000 0.531 56 A N 1.341 124.333 122.820 0.287 0.000 2.427 56 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 56 A C -0.542 177.196 177.584 0.258 0.000 1.036 56 A CA -0.731 51.463 52.037 0.261 0.000 0.701 56 A CB 1.776 20.805 19.000 0.049 0.000 1.250 56 A HN 0.936 nan 8.150 nan 0.000 0.412 57 V N 0.364 120.446 119.914 0.279 0.000 3.102 57 V HA 0.952 5.072 4.120 -0.000 0.000 0.312 57 V C -0.015 176.165 176.094 0.143 0.000 1.135 57 V CA -0.459 61.926 62.300 0.141 0.000 1.022 57 V CB 1.226 33.063 31.823 0.022 0.000 1.056 57 V HN 1.740 nan 8.190 nan 0.000 0.436 58 V N -0.750 119.242 119.914 0.131 0.000 2.994 58 V HA 0.904 5.024 4.120 -0.000 0.000 0.318 58 V C -0.255 175.964 176.094 0.209 0.000 1.085 58 V CA -0.477 61.949 62.300 0.210 0.000 0.998 58 V CB 1.358 33.326 31.823 0.242 0.000 1.063 58 V HN 1.605 nan 8.190 nan 0.000 0.447 59 C N 3.626 123.056 119.300 0.215 0.000 2.705 59 C HA 0.462 4.921 4.460 -0.000 0.000 0.369 59 C C -0.644 174.174 174.990 -0.287 0.000 1.069 59 C CA -0.272 58.770 59.018 0.041 0.000 1.260 59 C CB 0.961 28.758 27.740 0.094 0.000 1.764 59 C HN 1.113 nan 8.230 nan 0.000 0.469 60 Q N 3.171 122.694 119.800 -0.461 0.000 2.261 60 Q HA 0.741 5.081 4.340 -0.000 0.000 0.252 60 Q C -0.504 175.348 176.000 -0.247 0.000 0.915 60 Q CA 0.250 55.569 55.803 -0.807 0.000 0.915 60 Q CB 1.816 30.201 28.738 -0.588 0.000 1.204 60 Q HN 1.083 nan 8.270 nan 0.000 0.421 61 A N 3.442 126.184 122.820 -0.131 0.000 2.582 61 A HA 0.287 4.607 4.320 -0.000 0.000 0.297 61 A C -1.622 176.041 177.584 0.133 0.000 1.059 61 A CA -0.781 51.300 52.037 0.075 0.000 0.705 61 A CB 1.283 20.349 19.000 0.111 0.000 1.279 61 A HN 0.673 nan 8.150 nan 0.000 0.404 62 D N 1.361 121.760 120.400 -0.000 0.000 2.277 62 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 62 D C 0.378 176.589 176.300 -0.147 0.000 1.134 62 D CA -0.074 53.759 54.000 -0.279 0.000 0.863 62 D CB 0.912 41.595 40.800 -0.195 0.000 1.143 62 D HN 0.385 nan 8.370 nan 0.000 0.458 63 L N 2.730 123.852 121.223 -0.168 0.000 2.700 63 L HA 0.140 4.479 4.340 -0.000 0.000 0.234 63 L C 0.696 177.526 176.870 -0.066 0.000 1.156 63 L CA -0.136 54.647 54.840 -0.095 0.000 0.946 63 L CB 0.098 42.102 42.059 -0.091 0.000 1.216 63 L HN 0.283 nan 8.230 nan 0.000 0.493 64 T N 0.778 115.284 114.554 -0.080 0.000 2.928 64 T HA -0.038 4.311 4.350 -0.000 0.000 0.305 64 T C 0.450 175.142 174.700 -0.013 0.000 1.035 64 T CA 0.018 62.100 62.100 -0.030 0.000 1.145 64 T CB 0.446 69.302 68.868 -0.020 0.000 0.963 64 T HN 0.109 nan 8.240 nan 0.000 0.545 65 N N 1.893 120.595 118.700 0.003 0.000 2.458 65 N HA 0.279 5.019 4.740 -0.000 0.000 0.258 65 N C -0.281 175.234 175.510 0.009 0.000 1.219 65 N CA 0.282 53.337 53.050 0.009 0.000 0.902 65 N CB 0.324 38.818 38.487 0.011 0.000 1.076 65 N HN 0.819 nan 8.380 nan 0.000 0.455 66 S N 1.030 116.736 115.700 0.011 0.000 2.655 66 S HA 0.180 4.650 4.470 -0.000 0.000 0.266 66 S C 0.583 175.191 174.600 0.013 0.000 1.149 66 S CA -0.395 57.811 58.200 0.011 0.000 0.818 66 S CB -0.200 63.006 63.200 0.009 0.000 1.130 66 S HN 0.690 nan 8.310 nan 0.000 0.476 67 N N -0.231 118.475 118.700 0.012 0.000 2.258 67 N HA -0.165 4.575 4.740 -0.000 0.000 0.187 67 N C 1.428 176.944 175.510 0.010 0.000 1.012 67 N CA 1.495 54.552 53.050 0.011 0.000 0.870 67 N CB -0.498 37.995 38.487 0.009 0.000 0.977 67 N HN 0.850 nan 8.380 nan 0.000 0.434 68 V N -2.973 116.946 119.914 0.008 0.000 3.621 68 V HA 0.247 4.367 4.120 -0.000 0.000 0.285 68 V C 1.804 177.899 176.094 0.002 0.000 1.346 68 V CA -0.242 62.061 62.300 0.005 0.000 1.104 68 V CB -0.289 31.538 31.823 0.005 0.000 0.913 68 V HN 0.161 nan 8.190 nan 0.000 0.432 69 L N 1.650 122.875 121.223 0.003 0.000 2.042 69 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 69 L C -0.062 176.806 176.870 -0.004 0.000 1.076 69 L CA 2.491 57.330 54.840 -0.002 0.000 0.749 69 L CB -1.511 40.551 42.059 0.005 0.000 0.893 69 L HN 0.270 nan 8.230 nan 0.000 0.432 70 P HA -0.173 nan 4.420 nan 0.000 0.215 70 P C 1.527 178.817 177.300 -0.017 0.000 1.153 70 P CA 2.095 65.191 63.100 -0.007 0.000 0.853 70 P CB -0.193 31.509 31.700 0.004 0.000 0.788 71 A N -0.850 121.964 122.820 -0.011 0.000 1.930 71 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 71 A C 2.342 179.919 177.584 -0.011 0.000 1.175 71 A CA 1.958 53.988 52.037 -0.012 0.000 0.627 71 A CB -1.482 17.514 19.000 -0.007 0.000 0.815 71 A HN 0.107 nan 8.150 nan 0.000 0.443 72 S N -0.790 114.903 115.700 -0.011 0.000 2.370 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 72 S C 1.929 176.517 174.600 -0.020 0.000 1.033 72 S CA 1.540 59.733 58.200 -0.012 0.000 1.011 72 S CB -0.650 62.541 63.200 -0.014 0.000 0.852 72 S HN 0.724 nan 8.310 nan 0.000 0.457 73 C N 1.134 120.417 119.300 -0.030 0.000 2.457 73 C HA 0.029 4.489 4.460 -0.000 0.000 0.278 73 C C 2.680 177.659 174.990 -0.019 0.000 1.309 73 C CA 0.360 59.355 59.018 -0.039 0.000 1.735 73 C CB -1.116 26.594 27.740 -0.050 0.000 1.992 73 C HN 0.688 nan 8.230 nan 0.000 0.493 74 E N 1.238 121.426 120.200 -0.020 0.000 2.085 74 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 74 E C 2.002 178.605 176.600 0.006 0.000 0.994 74 E CA 1.783 58.174 56.400 -0.014 0.000 0.801 74 E CB -0.095 29.588 29.700 -0.028 0.000 0.743 74 E HN 0.627 nan 8.360 nan 0.000 0.453 75 E N 0.607 120.810 120.200 0.005 0.000 2.106 75 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 75 E C 1.868 178.489 176.600 0.034 0.000 0.984 75 E CA 1.195 57.604 56.400 0.016 0.000 0.806 75 E CB -0.272 29.433 29.700 0.008 0.000 0.750 75 E HN 0.423 nan 8.360 nan 0.000 0.458 76 I N 0.367 120.956 120.570 0.031 0.000 2.127 76 I HA -0.261 3.908 4.170 -0.000 0.000 0.241 76 I C 1.916 178.084 176.117 0.085 0.000 1.075 76 I CA 0.731 62.060 61.300 0.048 0.000 1.334 76 I CB -0.307 37.696 38.000 0.005 0.000 1.040 76 I HN 0.205 nan 8.210 nan 0.000 0.405 77 I N 0.802 121.433 120.570 0.101 0.000 2.226 77 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 77 I C 2.216 178.484 176.117 0.252 0.000 1.100 77 I CA 1.553 62.966 61.300 0.188 0.000 1.374 77 I CB -1.694 36.425 38.000 0.198 0.000 1.057 77 I HN 0.314 nan 8.210 nan 0.000 0.413 78 N N 0.869 119.665 118.700 0.160 0.000 2.166 78 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 78 N C 2.015 177.606 175.510 0.134 0.000 1.019 78 N CA 1.341 54.478 53.050 0.145 0.000 0.856 78 N CB -0.318 38.197 38.487 0.048 0.000 0.993 78 N HN 0.236 nan 8.380 nan 0.000 0.426 79 S N -0.032 115.717 115.700 0.083 0.000 2.383 79 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 79 S C 2.240 176.833 174.600 -0.012 0.000 1.030 79 S CA 0.791 59.008 58.200 0.028 0.000 1.002 79 S CB -0.507 62.710 63.200 0.027 0.000 0.829 79 S HN 0.517 nan 8.310 nan 0.000 0.467 80 C N 0.774 120.107 119.300 0.055 0.000 2.453 80 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 80 C C 2.245 177.210 174.990 -0.042 0.000 1.262 80 C CA 0.436 59.473 59.018 0.031 0.000 1.718 80 C CB -1.618 26.161 27.740 0.065 0.000 2.031 80 C HN 0.573 nan 8.230 nan 0.000 0.480 81 F N 1.205 121.168 119.950 0.022 0.000 2.161 81 F HA -0.085 4.442 4.527 -0.001 0.000 0.300 81 F C 2.696 178.477 175.800 -0.033 0.000 1.089 81 F CA 1.741 59.745 58.000 0.007 0.000 1.282 81 F CB -0.472 38.519 39.000 -0.015 0.000 1.010 81 F HN 0.203 nan 8.300 nan 0.000 0.485 82 R N -0.180 120.375 120.500 0.093 0.000 2.066 82 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 82 R C 2.420 178.650 176.300 -0.116 0.000 1.131 82 R CA 1.299 57.397 56.100 -0.004 0.000 0.955 82 R CB -0.858 29.429 30.300 -0.021 0.000 0.851 82 R HN 0.298 nan 8.270 nan 0.000 0.432 83 A N 0.235 122.867 122.820 -0.313 0.000 1.897 83 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 83 A C 1.271 178.527 177.584 -0.548 0.000 1.181 83 A CA 1.159 52.797 52.037 -0.665 0.000 0.620 83 A CB -0.043 18.144 19.000 -1.354 0.000 0.821 83 A HN 0.255 nan 8.150 nan 0.000 0.443 84 F N -2.239 117.715 119.950 0.007 0.000 2.767 84 F HA 0.410 4.936 4.527 -0.000 0.000 0.323 84 F C 1.698 177.480 175.800 -0.029 0.000 1.091 84 F CA -0.229 57.762 58.000 -0.016 0.000 1.192 84 F CB -0.007 38.972 39.000 -0.036 0.000 1.056 84 F HN 0.341 nan 8.300 nan 0.000 0.571 85 G N 1.631 110.502 108.800 0.117 0.000 2.162 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 85 G C 0.313 175.268 174.900 0.091 0.000 0.976 85 G CA 0.333 45.509 45.100 0.128 0.000 0.655 85 G HN 0.583 nan 8.290 nan 0.000 0.533 86 R N -2.411 117.980 120.500 -0.181 0.000 2.728 86 R HA 0.629 4.969 4.340 -0.000 0.000 0.274 86 R C -1.570 174.234 176.300 -0.826 0.000 1.032 86 R CA -0.441 55.388 56.100 -0.451 0.000 0.866 86 R CB 0.754 30.977 30.300 -0.128 0.000 1.263 86 R HN 0.729 nan 8.270 nan 0.000 0.475 87 C N 1.782 120.547 119.300 -0.892 0.000 2.679 87 C HA 0.406 4.866 4.460 -0.000 0.000 0.354 87 C C -0.343 174.582 174.990 -0.109 0.000 1.067 87 C CA -0.311 58.434 59.018 -0.455 0.000 1.317 87 C CB 0.373 27.790 27.740 -0.538 0.000 1.843 87 C HN 1.026 nan 8.230 nan 0.000 0.459 88 D N 2.045 122.512 120.400 0.112 0.000 2.338 88 D HA 0.213 4.853 4.640 -0.000 0.000 0.208 88 D C -0.010 176.536 176.300 0.410 0.000 0.997 88 D CA 0.691 54.830 54.000 0.232 0.000 0.880 88 D CB 0.593 41.507 40.800 0.190 0.000 0.980 88 D HN 0.368 nan 8.370 nan 0.000 0.509 89 V N 1.332 121.447 119.914 0.336 0.000 2.686 89 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 89 V C -1.480 174.608 176.094 -0.010 0.000 1.065 89 V CA -0.969 61.385 62.300 0.089 0.000 0.894 89 V CB 2.570 34.348 31.823 -0.074 0.000 1.004 89 V HN -0.041 nan 8.190 nan 0.000 0.424 90 L N 6.236 127.284 121.223 -0.292 0.000 2.333 90 L HA 0.790 5.130 4.340 -0.000 0.000 0.280 90 L C -0.842 175.892 176.870 -0.226 0.000 1.004 90 L CA -0.106 54.567 54.840 -0.279 0.000 0.820 90 L CB 1.895 43.645 42.059 -0.514 0.000 1.247 90 L HN 0.430 nan 8.230 nan 0.000 0.416 91 V N 5.113 124.944 119.914 -0.138 0.000 2.350 91 V HA 0.452 4.572 4.120 -0.000 0.000 0.285 91 V C -0.265 175.780 176.094 -0.082 0.000 1.014 91 V CA -0.712 61.522 62.300 -0.111 0.000 0.831 91 V CB 1.295 33.064 31.823 -0.089 0.000 1.000 91 V HN 0.711 nan 8.190 nan 0.000 0.433 92 N N 3.987 122.636 118.700 -0.085 0.000 2.719 92 N HA 0.130 4.870 4.740 -0.000 0.000 0.243 92 N C 0.675 176.163 175.510 -0.037 0.000 1.104 92 N CA 0.085 53.096 53.050 -0.065 0.000 0.981 92 N CB 0.940 39.386 38.487 -0.069 0.000 1.290 92 N HN 0.785 nan 8.380 nan 0.000 0.513 93 N N 1.314 120.005 118.700 -0.016 0.000 2.510 93 N HA 0.067 4.807 4.740 -0.000 0.000 0.186 93 N C 0.291 175.822 175.510 0.034 0.000 1.051 93 N CA -0.133 52.920 53.050 0.006 0.000 0.877 93 N CB 0.254 38.748 38.487 0.013 0.000 1.183 93 N HN 0.372 nan 8.380 nan 0.000 0.443 94 A N 0.213 123.066 122.820 0.056 0.000 2.561 94 A HA 0.381 4.700 4.320 -0.000 0.000 0.234 94 A C 0.044 177.676 177.584 0.080 0.000 1.055 94 A CA 0.546 52.638 52.037 0.092 0.000 0.756 94 A CB -0.144 18.929 19.000 0.122 0.000 0.986 94 A HN 0.311 nan 8.150 nan 0.000 0.505 95 S N 0.590 116.356 115.700 0.109 0.000 2.584 95 S HA 0.566 5.036 4.470 -0.000 0.000 0.280 95 S C -0.574 174.130 174.600 0.173 0.000 1.162 95 S CA 0.049 58.330 58.200 0.135 0.000 0.951 95 S CB 0.764 64.051 63.200 0.146 0.000 1.108 95 S HN 2.048 nan 8.310 nan 0.000 0.464 96 A N 3.499 126.425 122.820 0.178 0.000 2.327 96 A HA 0.831 5.151 4.320 -0.000 0.000 0.283 96 A C -0.855 176.864 177.584 0.225 0.000 1.127 96 A CA -0.353 51.798 52.037 0.190 0.000 0.810 96 A CB 0.219 19.299 19.000 0.133 0.000 1.066 96 A HN 1.275 nan 8.150 nan 0.000 0.492 97 F N 3.598 123.546 119.950 -0.003 0.000 2.730 97 F HA 0.595 5.121 4.527 -0.001 0.000 0.335 97 F C -1.419 174.420 175.800 0.066 0.000 1.212 97 F CA -0.559 57.379 58.000 -0.103 0.000 1.016 97 F CB 1.197 40.079 39.000 -0.198 0.000 1.290 97 F HN 0.760 nan 8.300 nan 0.000 0.495 98 Y N 4.081 124.114 120.300 -0.446 0.000 2.702 98 Y HA 0.707 5.258 4.550 0.000 0.000 0.336 98 Y C -3.309 171.986 175.900 -1.008 0.000 1.203 98 Y CA -2.881 54.873 58.100 -0.576 0.000 1.072 98 Y CB 0.386 38.690 38.460 -0.259 0.000 1.327 98 Y HN 0.273 nan 8.280 nan 0.000 0.456 99 P HA 0.306 nan 4.420 nan 0.000 0.276 99 P C -0.518 176.570 177.300 -0.354 0.000 1.244 99 P CA -0.195 62.228 63.100 -1.128 0.000 0.801 99 P CB 1.404 32.589 31.700 -0.859 0.000 1.006 100 T N -1.973 112.408 114.554 -0.288 0.000 3.198 100 T HA 0.400 4.750 4.350 -0.000 0.000 0.352 100 T C -2.824 171.829 174.700 -0.079 0.000 1.197 100 T CA -2.126 59.913 62.100 -0.102 0.000 1.427 100 T CB -0.004 68.834 68.868 -0.051 0.000 0.983 100 T HN 0.106 nan 8.240 nan 0.000 0.560 101 P HA 0.237 nan 4.420 nan 0.000 0.267 101 P C 0.932 178.224 177.300 -0.014 0.000 1.200 101 P CA -0.521 62.560 63.100 -0.032 0.000 0.772 101 P CB 0.854 32.538 31.700 -0.026 0.000 0.855 102 L N 1.471 122.694 121.223 -0.000 0.000 2.179 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 102 L C 0.981 177.852 176.870 0.001 0.000 1.096 102 L CA 0.770 55.612 54.840 0.002 0.000 0.779 102 L CB -0.293 41.771 42.059 0.009 0.000 0.922 102 L HN 0.246 nan 8.230 nan 0.000 0.443 103 V N -2.826 117.089 119.914 0.002 0.000 2.628 103 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 103 V C -0.748 175.345 176.094 -0.002 0.000 1.045 103 V CA -0.944 61.357 62.300 0.001 0.000 0.905 103 V CB 1.692 33.517 31.823 0.005 0.000 0.997 103 V HN -0.008 nan 8.190 nan 0.000 0.436 104 Q N 2.422 122.220 119.800 -0.003 0.000 2.230 104 Q HA 0.685 5.025 4.340 -0.000 0.000 0.253 104 Q C 0.642 176.640 176.000 -0.003 0.000 0.919 104 Q CA 0.459 56.259 55.803 -0.005 0.000 0.908 104 Q CB 1.775 30.509 28.738 -0.007 0.000 1.245 104 Q HN 1.181 nan 8.270 nan 0.000 0.437 114 K N 1.363 121.721 120.400 -0.071 0.000 2.382 114 K HA 0.410 4.730 4.320 -0.000 0.000 0.275 114 K C 0.772 177.358 176.600 -0.023 0.000 1.009 114 K CA 0.386 56.645 56.287 -0.047 0.000 0.970 114 K CB 0.700 33.160 32.500 -0.067 0.000 0.934 114 K HN 0.691 nan 8.250 nan 0.000 0.479 115 T N -1.356 113.194 114.554 -0.006 0.000 2.856 115 T HA -0.013 4.337 4.350 -0.000 0.000 0.306 115 T C 1.284 175.993 174.700 0.015 0.000 1.062 115 T CA -0.807 61.295 62.100 0.002 0.000 1.083 115 T CB 1.187 70.059 68.868 0.006 0.000 0.984 115 T HN 0.322 nan 8.240 nan 0.000 0.542 116 V N 1.057 120.979 119.914 0.014 0.000 2.392 116 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 116 V C 2.594 178.705 176.094 0.028 0.000 1.059 116 V CA 1.952 64.265 62.300 0.022 0.000 1.051 116 V CB -0.820 31.010 31.823 0.012 0.000 0.658 116 V HN 0.912 nan 8.190 nan 0.000 0.455 117 E N -0.293 119.919 120.200 0.020 0.000 2.150 117 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 117 E C 2.228 178.847 176.600 0.031 0.000 0.985 117 E CA 1.674 58.087 56.400 0.021 0.000 0.814 117 E CB -0.480 29.228 29.700 0.013 0.000 0.752 117 E HN 0.650 nan 8.360 nan 0.000 0.466 118 T N 1.561 116.137 114.554 0.038 0.000 2.788 118 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 118 T C 1.904 176.659 174.700 0.091 0.000 1.044 118 T CA 1.115 63.247 62.100 0.053 0.000 1.139 118 T CB -0.080 68.814 68.868 0.044 0.000 0.867 118 T HN 0.235 nan 8.240 nan 0.000 0.454 119 Q N 0.257 120.122 119.800 0.109 0.000 2.084 119 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 119 Q C 2.570 178.622 176.000 0.086 0.000 0.978 119 Q CA 1.132 57.042 55.803 0.178 0.000 0.844 119 Q CB -0.414 28.436 28.738 0.185 0.000 0.898 119 Q HN 0.342 nan 8.270 nan 0.000 0.426 120 V N 1.080 121.023 119.914 0.048 0.000 2.287 120 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 120 V C 2.304 178.410 176.094 0.020 0.000 1.053 120 V CA 1.946 64.258 62.300 0.019 0.000 1.027 120 V CB -1.044 30.786 31.823 0.011 0.000 0.646 120 V HN 0.424 nan 8.190 nan 0.000 0.447 121 A N -0.518 122.321 122.820 0.032 0.000 1.908 121 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 121 A C 2.184 179.788 177.584 0.034 0.000 1.181 121 A CA 2.050 54.104 52.037 0.028 0.000 0.627 121 A CB -0.463 18.555 19.000 0.030 0.000 0.818 121 A HN 0.652 nan 8.150 nan 0.000 0.445 122 E N -0.388 119.849 120.200 0.063 0.000 2.028 122 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 122 E C 2.044 178.665 176.600 0.034 0.000 0.984 122 E CA 1.168 57.614 56.400 0.077 0.000 0.800 122 E CB -0.253 29.556 29.700 0.182 0.000 0.758 122 E HN 0.608 nan 8.360 nan 0.000 0.448 123 L N 0.746 121.962 121.223 -0.012 0.000 2.044 123 L HA -0.123 4.216 4.340 -0.000 0.000 0.205 123 L C 2.342 179.202 176.870 -0.017 0.000 1.075 123 L CA 0.481 55.290 54.840 -0.051 0.000 0.747 123 L CB -0.200 41.778 42.059 -0.135 0.000 0.903 123 L HN 0.176 nan 8.230 nan 0.000 0.435 124 I N -0.067 120.492 120.570 -0.018 0.000 2.500 124 I HA -0.069 4.101 4.170 -0.000 0.000 0.252 124 I C 2.592 178.704 176.117 -0.009 0.000 1.142 124 I CA 1.281 62.568 61.300 -0.021 0.000 1.451 124 I CB -1.945 36.040 38.000 -0.024 0.000 1.093 124 I HN 0.196 nan 8.210 nan 0.000 0.430 125 G N 1.633 110.434 108.800 0.002 0.000 2.484 125 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.215 125 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.215 125 G C 1.750 176.653 174.900 0.005 0.000 1.219 125 G CA 1.992 47.095 45.100 0.006 0.000 0.791 125 G HN 0.451 nan 8.290 nan 0.000 0.550 126 T N -0.820 113.740 114.554 0.011 0.000 2.777 126 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 126 T C 2.035 176.745 174.700 0.017 0.000 1.040 126 T CA 1.471 63.580 62.100 0.016 0.000 1.141 126 T CB -0.288 68.609 68.868 0.047 0.000 0.868 126 T HN 0.216 nan 8.240 nan 0.000 0.444 127 N N 1.204 119.914 118.700 0.017 0.000 2.446 127 N HA 0.282 5.022 4.740 -0.000 0.000 0.179 127 N C 1.591 177.089 175.510 -0.019 0.000 1.054 127 N CA 1.061 54.110 53.050 -0.001 0.000 0.905 127 N CB 0.254 38.724 38.487 -0.029 0.000 0.973 127 N HN 0.669 nan 8.380 nan 0.000 0.448 128 A N -0.077 122.737 122.820 -0.009 0.000 1.690 128 A HA 0.290 4.610 4.320 -0.000 0.000 0.213 128 A C 1.823 179.432 177.584 0.042 0.000 1.785 128 A CA -0.215 51.821 52.037 -0.001 0.000 1.230 128 A CB -0.146 18.836 19.000 -0.030 0.000 1.175 128 A HN -0.003 nan 8.150 nan 0.000 0.468 129 I N 0.931 121.523 120.570 0.036 0.000 2.252 129 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 129 I C 2.885 179.085 176.117 0.137 0.000 1.102 129 I CA 1.241 62.598 61.300 0.094 0.000 1.385 129 I CB -0.271 37.759 38.000 0.051 0.000 1.064 129 I HN 0.351 nan 8.210 nan 0.000 0.414 130 A N 1.356 124.209 122.820 0.055 0.000 1.877 130 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 130 A C 0.090 177.678 177.584 0.007 0.000 1.186 130 A CA 1.675 53.720 52.037 0.013 0.000 0.620 130 A CB -1.920 17.058 19.000 -0.036 0.000 0.822 130 A HN 0.248 nan 8.150 nan 0.000 0.443 131 P HA -0.188 nan 4.420 nan 0.000 0.216 131 P C 1.467 178.794 177.300 0.045 0.000 1.150 131 P CA 1.277 64.381 63.100 0.006 0.000 0.843 131 P CB -0.157 31.547 31.700 0.007 0.000 0.787 132 F N 0.088 120.013 119.950 -0.041 0.000 2.102 132 F HA -0.145 4.383 4.527 0.001 0.000 0.298 132 F C 1.891 177.678 175.800 -0.022 0.000 1.105 132 F CA 1.494 59.476 58.000 -0.030 0.000 1.239 132 F CB -0.993 37.992 39.000 -0.025 0.000 0.991 132 F HN -0.258 nan 8.300 nan 0.000 0.474 133 L N -0.069 121.050 121.223 -0.175 0.000 2.093 133 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 133 L C 2.464 179.214 176.870 -0.200 0.000 1.085 133 L CA 1.007 55.681 54.840 -0.278 0.000 0.755 133 L CB -0.721 41.298 42.059 -0.065 0.000 0.904 133 L HN 0.238 nan 8.230 nan 0.000 0.435 134 L N -0.984 120.170 121.223 -0.115 0.000 2.093 134 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 134 L C 2.594 179.436 176.870 -0.047 0.000 1.085 134 L CA 1.302 56.103 54.840 -0.065 0.000 0.755 134 L CB -0.795 41.225 42.059 -0.065 0.000 0.904 134 L HN 0.223 nan 8.230 nan 0.000 0.435 135 T N -0.464 114.027 114.554 -0.105 0.000 2.746 135 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 135 T C 1.971 176.631 174.700 -0.067 0.000 1.039 135 T CA 1.322 63.373 62.100 -0.081 0.000 1.142 135 T CB -0.138 68.675 68.868 -0.092 0.000 0.866 135 T HN 0.199 nan 8.240 nan 0.000 0.444 136 M N 0.971 120.431 119.600 -0.232 0.000 2.065 136 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 136 M C 2.667 178.893 176.300 -0.123 0.000 1.069 136 M CA 1.535 56.686 55.300 -0.248 0.000 1.110 136 M CB -0.473 31.867 32.600 -0.433 0.000 1.328 136 M HN 0.173 nan 8.290 nan 0.000 0.405 137 S N 0.124 115.773 115.700 -0.086 0.000 2.383 137 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 137 S C 1.579 176.203 174.600 0.039 0.000 1.026 137 S CA 1.106 59.285 58.200 -0.035 0.000 0.981 137 S CB -0.486 62.704 63.200 -0.016 0.000 0.818 137 S HN 0.420 nan 8.310 nan 0.000 0.472 138 F N 2.635 122.560 119.950 -0.042 0.000 2.095 138 F HA -0.162 4.365 4.527 0.000 0.000 0.298 138 F C 2.334 178.130 175.800 -0.007 0.000 1.104 138 F CA 1.276 59.289 58.000 0.021 0.000 1.232 138 F CB -0.669 38.332 39.000 0.003 0.000 0.987 138 F HN 0.180 nan 8.300 nan 0.000 0.475 139 A N -0.216 122.679 122.820 0.124 0.000 1.873 139 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 139 A C 2.082 179.544 177.584 -0.204 0.000 1.186 139 A CA 1.686 53.681 52.037 -0.070 0.000 0.616 139 A CB -1.115 17.831 19.000 -0.089 0.000 0.823 139 A HN 0.539 nan 8.150 nan 0.000 0.442 140 Q N -0.209 119.489 119.800 -0.170 0.000 2.112 140 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 140 Q C 1.935 177.813 176.000 -0.204 0.000 0.987 140 Q CA 1.817 57.512 55.803 -0.181 0.000 0.858 140 Q CB -0.192 28.459 28.738 -0.146 0.000 0.905 140 Q HN 0.481 nan 8.270 nan 0.000 0.420 141 R N 0.167 120.527 120.500 -0.232 0.000 2.307 141 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 141 R C 0.371 176.486 176.300 -0.309 0.000 1.000 141 R CA 0.293 56.172 56.100 -0.368 0.000 1.023 141 R CB -0.008 29.972 30.300 -0.533 0.000 0.908 141 R HN 0.438 nan 8.270 nan 0.000 0.473 153 N N 4.404 123.131 118.700 0.045 0.000 2.707 153 N HA 0.357 5.097 4.740 -0.000 0.000 0.249 153 N C -1.466 174.103 175.510 0.099 0.000 1.299 153 N CA -0.262 52.822 53.050 0.057 0.000 0.769 153 N CB 0.259 38.771 38.487 0.040 0.000 1.236 153 N HN 0.610 nan 8.380 nan 0.000 0.524 154 L N 1.482 122.778 121.223 0.123 0.000 2.305 154 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 154 L C 0.509 177.484 176.870 0.176 0.000 1.085 154 L CA -0.405 54.563 54.840 0.213 0.000 0.813 154 L CB 1.212 43.418 42.059 0.245 0.000 1.157 154 L HN 0.560 nan 8.230 nan 0.000 0.436 155 S N 3.362 119.153 115.700 0.151 0.000 2.588 155 S HA 0.738 5.207 4.470 -0.000 0.000 0.269 155 S C -1.080 173.400 174.600 -0.199 0.000 1.157 155 S CA -0.882 57.312 58.200 -0.010 0.000 0.824 155 S CB 1.736 64.918 63.200 -0.030 0.000 1.126 155 S HN 0.420 nan 8.310 nan 0.000 0.464 156 I N 1.332 121.760 120.570 -0.238 0.000 2.545 156 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 156 I C -1.215 174.794 176.117 -0.180 0.000 1.040 156 I CA -1.149 59.964 61.300 -0.313 0.000 1.068 156 I CB 2.277 40.062 38.000 -0.359 0.000 1.251 156 I HN 0.523 nan 8.210 nan 0.000 0.424 157 V N 4.758 124.574 119.914 -0.165 0.000 2.531 157 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 157 V C -0.600 175.436 176.094 -0.097 0.000 1.034 157 V CA -0.783 61.452 62.300 -0.109 0.000 0.865 157 V CB 1.853 33.621 31.823 -0.093 0.000 0.995 157 V HN 0.622 nan 8.190 nan 0.000 0.424 158 N N 4.316 122.971 118.700 -0.075 0.000 2.419 158 N HA 0.447 5.187 4.740 -0.000 0.000 0.277 158 N C -0.868 174.613 175.510 -0.049 0.000 1.006 158 N CA -0.571 52.442 53.050 -0.061 0.000 0.923 158 N CB 2.155 40.609 38.487 -0.055 0.000 1.140 158 N HN 0.436 nan 8.380 nan 0.000 0.488 159 L N 2.625 123.823 121.223 -0.042 0.000 2.325 159 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 159 L C 0.699 177.549 176.870 -0.034 0.000 1.089 159 L CA -0.040 54.779 54.840 -0.034 0.000 0.836 159 L CB -0.228 41.815 42.059 -0.027 0.000 1.184 159 L HN 0.543 nan 8.230 nan 0.000 0.444 160 C N 2.432 121.707 119.300 -0.042 0.000 2.123 160 C HA 0.546 5.006 4.460 -0.000 0.000 0.304 160 C C 0.409 175.371 174.990 -0.046 0.000 2.981 160 C CA -0.403 58.581 59.018 -0.056 0.000 1.895 160 C CB 1.592 29.292 27.740 -0.066 0.000 2.561 160 C HN 0.799 nan 8.230 nan 0.000 0.336 161 D N -1.316 119.049 120.400 -0.059 0.000 2.548 161 D HA 0.346 4.986 4.640 -0.000 0.000 0.214 161 D C 0.139 176.409 176.300 -0.050 0.000 1.345 161 D CA -0.065 53.912 54.000 -0.038 0.000 0.945 161 D CB 1.315 42.125 40.800 0.018 0.000 1.499 161 D HN 0.533 nan 8.370 nan 0.000 0.579 162 A N 3.872 126.667 122.820 -0.043 0.000 2.070 162 A HA -0.102 4.217 4.320 -0.000 0.000 0.220 162 A C 1.556 179.130 177.584 -0.016 0.000 1.159 162 A CA 0.954 52.972 52.037 -0.031 0.000 0.656 162 A CB -0.211 18.774 19.000 -0.024 0.000 0.800 162 A HN 0.566 nan 8.150 nan 0.000 0.453 163 M N 0.470 120.066 119.600 -0.007 0.000 2.493 163 M HA 0.061 4.541 4.480 -0.000 0.000 0.244 163 M C 1.726 178.050 176.300 0.041 0.000 1.182 163 M CA 0.266 55.582 55.300 0.027 0.000 0.981 163 M CB -0.734 31.886 32.600 0.033 0.000 1.551 163 M HN 0.404 nan 8.290 nan 0.000 0.476 164 V N -1.425 118.480 119.914 -0.015 0.000 2.453 164 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 164 V C 1.136 177.294 176.094 0.106 0.000 1.068 164 V CA 1.906 64.173 62.300 -0.055 0.000 1.070 164 V CB -0.622 30.978 31.823 -0.370 0.000 0.664 164 V HN 0.284 nan 8.190 nan 0.000 0.461 165 D N -0.287 120.167 120.400 0.090 0.000 2.369 165 D HA 0.171 4.811 4.640 -0.000 0.000 0.211 165 D C 0.664 177.031 176.300 0.112 0.000 1.077 165 D CA 0.332 54.416 54.000 0.140 0.000 0.842 165 D CB 0.469 41.333 40.800 0.107 0.000 0.947 165 D HN 0.648 nan 8.370 nan 0.000 0.509 166 Q N 1.135 120.998 119.800 0.105 0.000 3.230 166 Q HA 0.215 4.555 4.340 -0.000 0.000 0.303 166 Q C -2.484 173.587 176.000 0.119 0.000 0.884 166 Q CA -1.245 54.620 55.803 0.104 0.000 0.859 166 Q CB 2.306 31.101 28.738 0.094 0.000 1.432 166 Q HN 0.064 nan 8.270 nan 0.000 0.403 167 P HA 0.141 nan 4.420 nan 0.000 0.276 167 P C -0.203 177.182 177.300 0.141 0.000 1.252 167 P CA -0.453 62.738 63.100 0.151 0.000 0.802 167 P CB 1.082 32.893 31.700 0.184 0.000 1.035 168 C N 2.040 121.400 119.300 0.100 0.000 2.662 168 C HA 0.184 4.644 4.460 -0.000 0.000 0.420 168 C C 1.183 176.302 174.990 0.215 0.000 1.314 168 C CA -0.169 58.893 59.018 0.075 0.000 1.963 168 C CB -0.977 26.614 27.740 -0.248 0.000 2.686 168 C HN 0.602 nan 8.230 nan 0.000 0.609 169 M N 4.183 123.916 119.600 0.222 0.000 2.260 169 M HA 0.347 4.827 4.480 -0.000 0.000 0.348 169 M C 0.952 177.450 176.300 0.331 0.000 1.342 169 M CA 1.206 56.641 55.300 0.225 0.000 1.040 169 M CB -0.446 32.255 32.600 0.168 0.000 1.810 169 M HN 1.150 nan 8.290 nan 0.000 0.453 170 A N 4.128 127.084 122.820 0.228 0.000 2.952 170 A HA -0.215 4.105 4.320 -0.000 0.000 0.252 170 A C 0.203 177.812 177.584 0.042 0.000 1.323 170 A CA 1.207 53.316 52.037 0.120 0.000 0.957 170 A CB -2.739 16.292 19.000 0.051 0.000 1.130 170 A HN 0.784 nan 8.150 nan 0.000 0.799 171 F N 0.632 120.607 119.950 0.042 0.000 2.925 171 F HA 0.304 4.830 4.527 -0.001 0.000 0.302 171 F C 1.751 177.610 175.800 0.098 0.000 1.189 171 F CA 0.662 58.693 58.000 0.053 0.000 1.346 171 F CB 0.142 39.191 39.000 0.082 0.000 0.954 171 F HN 0.197 nan 8.300 nan 0.000 0.506 172 S N 0.326 116.113 115.700 0.145 0.000 2.359 172 S HA -0.202 4.267 4.470 -0.000 0.000 0.223 172 S C 2.282 176.927 174.600 0.074 0.000 1.039 172 S CA 1.449 59.708 58.200 0.098 0.000 1.042 172 S CB -0.300 62.927 63.200 0.045 0.000 0.915 172 S HN 0.442 nan 8.310 nan 0.000 0.439 173 L N -0.204 121.041 121.223 0.038 0.000 2.017 173 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 173 L C 2.374 179.256 176.870 0.020 0.000 1.073 173 L CA 1.819 56.664 54.840 0.008 0.000 0.745 173 L CB -0.671 41.374 42.059 -0.023 0.000 0.894 173 L HN 0.376 nan 8.230 nan 0.000 0.432 174 Y N 1.063 121.350 120.300 -0.021 0.000 2.081 174 Y HA -0.368 4.183 4.550 0.000 0.000 0.280 174 Y C 2.522 178.493 175.900 0.118 0.000 1.163 174 Y CA 2.250 60.383 58.100 0.054 0.000 1.135 174 Y CB -0.617 37.948 38.460 0.175 0.000 0.970 174 Y HN 0.234 nan 8.280 nan 0.000 0.498 175 N N -0.333 118.350 118.700 -0.028 0.000 2.120 175 N HA -0.225 4.514 4.740 -0.000 0.000 0.188 175 N C 1.875 177.388 175.510 0.006 0.000 1.024 175 N CA 1.683 54.717 53.050 -0.028 0.000 0.852 175 N CB -0.198 38.402 38.487 0.188 0.000 1.003 175 N HN 0.476 nan 8.380 nan 0.000 0.424 176 M N 0.207 119.806 119.600 -0.002 0.000 2.117 176 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 176 M C 2.356 178.635 176.300 -0.034 0.000 1.065 176 M CA 1.750 57.047 55.300 -0.005 0.000 1.114 176 M CB -0.507 32.078 32.600 -0.024 0.000 1.361 176 M HN 0.234 nan 8.290 nan 0.000 0.408 177 G N 0.441 109.177 108.800 -0.106 0.000 2.446 177 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 177 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 177 G C 1.654 176.461 174.900 -0.154 0.000 1.168 177 G CA 0.789 45.815 45.100 -0.123 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.551 178 K N 0.187 120.417 120.400 -0.284 0.000 2.097 178 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 178 K C 2.085 178.578 176.600 -0.179 0.000 1.050 178 K CA 0.792 56.920 56.287 -0.264 0.000 0.938 178 K CB -0.643 31.621 32.500 -0.394 0.000 0.718 178 K HN 0.428 nan 8.250 nan 0.000 0.442 179 H N 0.541 119.534 119.070 -0.129 0.000 2.321 179 H HA -0.054 4.503 4.556 0.001 0.000 0.300 179 H C 1.976 177.262 175.328 -0.069 0.000 1.087 179 H CA 1.604 57.605 56.048 -0.079 0.000 1.319 179 H CB 0.066 29.791 29.762 -0.063 0.000 1.379 179 H HN 0.204 nan 8.280 nan 0.000 0.501 180 A N 1.080 123.925 122.820 0.042 0.000 1.908 180 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 180 A C 2.494 180.065 177.584 -0.021 0.000 1.181 180 A CA 1.414 53.448 52.037 -0.006 0.000 0.627 180 A CB -0.787 18.193 19.000 -0.034 0.000 0.818 180 A HN 0.291 nan 8.150 nan 0.000 0.445 181 L N -0.113 121.086 121.223 -0.041 0.000 2.083 181 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 181 L C 2.415 179.261 176.870 -0.040 0.000 1.083 181 L CA 1.671 56.486 54.840 -0.041 0.000 0.752 181 L CB -0.469 41.554 42.059 -0.060 0.000 0.899 181 L HN 0.178 nan 8.230 nan 0.000 0.433 182 V N -0.201 119.679 119.914 -0.057 0.000 2.287 182 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 182 V C 2.608 178.692 176.094 -0.016 0.000 1.053 182 V CA 1.845 64.116 62.300 -0.048 0.000 1.027 182 V CB -1.676 30.102 31.823 -0.075 0.000 0.646 182 V HN 0.606 nan 8.190 nan 0.000 0.447 183 G N -0.104 108.694 108.800 -0.002 0.000 2.440 183 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 183 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 183 G C 1.590 176.494 174.900 0.006 0.000 1.154 183 G CA 1.212 46.314 45.100 0.004 0.000 0.767 183 G HN 0.445 nan 8.290 nan 0.000 0.552 184 L N 1.051 122.279 121.223 0.008 0.000 2.012 184 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 184 L C 2.890 179.776 176.870 0.026 0.000 1.073 184 L CA 2.719 57.581 54.840 0.036 0.000 0.748 184 L CB -1.074 41.018 42.059 0.055 0.000 0.891 184 L HN 0.198 nan 8.230 nan 0.000 0.431 185 T N -0.611 113.945 114.554 0.003 0.000 2.684 185 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 185 T C 1.823 176.522 174.700 -0.002 0.000 1.036 185 T CA 1.960 64.055 62.100 -0.009 0.000 1.148 185 T CB -0.209 68.646 68.868 -0.023 0.000 0.863 185 T HN 0.513 nan 8.240 nan 0.000 0.436 186 Q N 0.425 120.226 119.800 0.002 0.000 2.049 186 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 186 Q C 2.823 178.832 176.000 0.014 0.000 0.971 186 Q CA 1.236 57.042 55.803 0.005 0.000 0.833 186 Q CB -0.170 28.572 28.738 0.005 0.000 0.896 186 Q HN 0.363 nan 8.270 nan 0.000 0.434 187 S N 0.844 116.558 115.700 0.023 0.000 2.368 187 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 187 S C 2.053 176.682 174.600 0.049 0.000 1.030 187 S CA 1.098 59.319 58.200 0.036 0.000 0.999 187 S CB -0.260 62.965 63.200 0.042 0.000 0.844 187 S HN 0.485 nan 8.310 nan 0.000 0.459 188 A N 1.466 124.316 122.820 0.051 0.000 1.930 188 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 188 A C 2.340 179.949 177.584 0.041 0.000 1.175 188 A CA 1.629 53.697 52.037 0.052 0.000 0.627 188 A CB -1.068 17.956 19.000 0.039 0.000 0.815 188 A HN 0.503 nan 8.150 nan 0.000 0.443 189 A N -0.226 122.607 122.820 0.021 0.000 1.883 189 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 189 A C 2.161 179.756 177.584 0.018 0.000 1.186 189 A CA 1.857 53.900 52.037 0.010 0.000 0.624 189 A CB -0.749 18.245 19.000 -0.010 0.000 0.822 189 A HN 0.703 nan 8.150 nan 0.000 0.444 190 L N -0.179 121.056 121.223 0.020 0.000 1.989 190 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 190 L C 2.392 179.289 176.870 0.046 0.000 1.071 190 L CA 2.821 57.674 54.840 0.022 0.000 0.749 190 L CB -0.490 41.582 42.059 0.021 0.000 0.890 190 L HN 0.621 nan 8.230 nan 0.000 0.431 191 E N -1.025 119.218 120.200 0.071 0.000 2.158 191 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 191 E C 1.984 178.700 176.600 0.193 0.000 0.982 191 E CA 0.800 57.268 56.400 0.112 0.000 0.823 191 E CB -0.038 29.726 29.700 0.106 0.000 0.766 191 E HN 0.593 nan 8.360 nan 0.000 0.468 192 L N -0.044 121.282 121.223 0.172 0.000 2.585 192 L HA 0.245 4.585 4.340 -0.000 0.000 0.226 192 L C 2.351 179.358 176.870 0.228 0.000 1.113 192 L CA 0.265 55.266 54.840 0.268 0.000 0.876 192 L CB -0.025 42.132 42.059 0.164 0.000 1.072 192 L HN 0.136 nan 8.230 nan 0.000 0.468 193 A N 1.597 124.479 122.820 0.104 0.000 1.917 193 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 193 A C -0.006 177.576 177.584 -0.004 0.000 1.182 193 A CA 1.789 53.844 52.037 0.030 0.000 0.633 193 A CB -1.711 17.279 19.000 -0.017 0.000 0.819 193 A HN 0.286 nan 8.150 nan 0.000 0.448 194 P HA -0.127 nan 4.420 nan 0.000 0.219 194 P C 0.435 177.529 177.300 -0.343 0.000 1.146 194 P CA 1.005 63.960 63.100 -0.242 0.000 0.808 194 P CB -0.196 31.270 31.700 -0.391 0.000 0.779 195 Y N -1.575 118.733 120.300 0.014 0.000 2.490 195 Y HA 0.327 4.876 4.550 -0.001 0.000 0.281 195 Y C 1.872 177.788 175.900 0.026 0.000 1.174 195 Y CA 0.434 58.546 58.100 0.019 0.000 1.295 195 Y CB -0.768 37.708 38.460 0.027 0.000 1.062 195 Y HN -0.030 nan 8.280 nan 0.000 0.522 196 G N 1.086 109.953 108.800 0.112 0.000 2.153 196 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 196 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 196 G C -0.046 174.922 174.900 0.113 0.000 0.994 196 G CA 0.138 45.288 45.100 0.084 0.000 0.698 196 G HN 0.379 nan 8.290 nan 0.000 0.521 197 I N 0.941 121.604 120.570 0.156 0.000 2.304 197 I HA 0.367 4.536 4.170 -0.000 0.000 0.291 197 I C 0.994 177.165 176.117 0.090 0.000 1.018 197 I CA -0.729 60.671 61.300 0.167 0.000 1.260 197 I CB 0.850 38.999 38.000 0.248 0.000 1.390 197 I HN 0.031 nan 8.210 nan 0.000 0.475 198 R N 4.847 125.375 120.500 0.047 0.000 2.459 198 R HA 0.680 5.020 4.340 -0.000 0.000 0.281 198 R C -1.015 175.269 176.300 -0.027 0.000 1.050 198 R CA -0.653 55.444 56.100 -0.006 0.000 1.055 198 R CB 1.630 31.912 30.300 -0.030 0.000 1.045 198 R HN 0.343 nan 8.270 nan 0.000 0.495 199 V N 3.203 123.095 119.914 -0.038 0.000 2.567 199 V HA 0.357 4.476 4.120 -0.000 0.000 0.298 199 V C -0.688 175.377 176.094 -0.047 0.000 1.047 199 V CA -0.902 61.365 62.300 -0.054 0.000 0.880 199 V CB 1.586 33.386 31.823 -0.038 0.000 1.009 199 V HN 0.813 nan 8.190 nan 0.000 0.429 200 N N 2.108 120.775 118.700 -0.055 0.000 2.647 200 N HA 0.770 5.510 4.740 -0.000 0.000 0.266 200 N C -0.378 175.108 175.510 -0.040 0.000 1.373 200 N CA -0.397 52.630 53.050 -0.039 0.000 0.807 200 N CB 2.926 41.392 38.487 -0.035 0.000 1.513 200 N HN 0.806 nan 8.380 nan 0.000 0.505 201 G N -0.558 108.227 108.800 -0.025 0.000 2.574 201 G HA2 0.601 4.561 3.960 -0.000 0.000 0.299 201 G HA3 0.601 4.561 3.960 -0.000 0.000 0.299 201 G C -1.376 173.517 174.900 -0.012 0.000 1.298 201 G CA -0.347 44.737 45.100 -0.027 0.000 0.952 201 G HN 0.246 nan 8.290 nan 0.000 0.477 202 V N 0.506 120.409 119.914 -0.018 0.000 2.444 202 V HA 0.678 4.798 4.120 -0.000 0.000 0.294 202 V C 0.183 176.262 176.094 -0.025 0.000 1.022 202 V CA -0.725 61.569 62.300 -0.011 0.000 0.850 202 V CB 1.501 33.319 31.823 -0.007 0.000 0.992 202 V HN 1.128 nan 8.190 nan 0.000 0.426 203 A N 7.385 130.190 122.820 -0.025 0.000 2.511 203 A HA 0.797 5.117 4.320 -0.000 0.000 0.340 203 A C -2.704 174.857 177.584 -0.039 0.000 1.396 203 A CA -1.613 50.402 52.037 -0.036 0.000 0.887 203 A CB 0.346 19.323 19.000 -0.037 0.000 1.145 203 A HN 0.594 nan 8.150 nan 0.000 0.497 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C 0.983 178.239 177.300 -0.073 0.000 1.223 204 P CA 0.224 63.287 63.100 -0.062 0.000 0.784 204 P CB 1.306 32.957 31.700 -0.081 0.000 0.923 205 G N 0.751 109.509 108.800 -0.070 0.000 2.549 205 G HA2 0.159 4.119 3.960 -0.000 0.000 0.219 205 G HA3 0.159 4.119 3.960 -0.000 0.000 0.219 205 G C -0.522 174.295 174.900 -0.137 0.000 1.677 205 G CA 0.055 45.111 45.100 -0.073 0.000 0.929 205 G HN 0.428 nan 8.290 nan 0.000 0.549 206 V N 1.191 121.038 119.914 -0.112 0.000 2.347 206 V HA 0.554 4.674 4.120 -0.000 0.000 0.280 206 V C 0.308 176.335 176.094 -0.112 0.000 1.021 206 V CA -0.252 61.951 62.300 -0.163 0.000 0.847 206 V CB 0.874 32.626 31.823 -0.118 0.000 0.990 206 V HN 0.528 nan 8.190 nan 0.000 0.444 207 S N 4.676 120.291 115.700 -0.141 0.000 3.617 207 S HA 0.588 5.058 4.470 -0.000 0.000 0.220 207 S C 0.067 174.602 174.600 -0.109 0.000 1.040 207 S CA -0.666 57.472 58.200 -0.102 0.000 1.454 207 S CB 0.440 63.584 63.200 -0.095 0.000 1.045 207 S HN 0.526 nan 8.310 nan 0.000 0.658 208 L N 2.669 123.834 121.223 -0.095 0.000 2.584 208 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 208 L C -0.329 176.473 176.870 -0.113 0.000 1.195 208 L CA -0.053 54.738 54.840 -0.081 0.000 0.920 208 L CB -0.402 41.620 42.059 -0.062 0.000 1.173 208 L HN 0.471 nan 8.230 nan 0.000 0.489 209 L N 5.549 126.719 121.223 -0.089 0.000 2.453 209 L HA 0.276 4.616 4.340 -0.000 0.000 0.261 209 L C -1.799 175.030 176.870 -0.068 0.000 1.179 209 L CA -1.806 52.974 54.840 -0.101 0.000 0.813 209 L CB 0.127 42.157 42.059 -0.048 0.000 1.110 209 L HN 0.411 nan 8.230 nan 0.000 0.466 210 P HA 0.006 nan 4.420 nan 0.000 0.268 210 P C 0.734 178.043 177.300 0.015 0.000 1.205 210 P CA -0.309 62.786 63.100 -0.007 0.000 0.771 210 P CB 0.667 32.396 31.700 0.047 0.000 0.858 211 V N 2.281 122.207 119.914 0.020 0.000 2.490 211 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 211 V C 2.151 178.263 176.094 0.031 0.000 1.061 211 V CA 2.541 64.853 62.300 0.021 0.000 1.064 211 V CB -1.432 30.402 31.823 0.018 0.000 0.670 211 V HN 0.696 nan 8.190 nan 0.000 0.461 212 A N -1.084 121.761 122.820 0.043 0.000 2.208 212 A HA 0.160 4.480 4.320 -0.000 0.000 0.209 212 A C 1.289 178.907 177.584 0.057 0.000 1.161 212 A CA 0.146 52.212 52.037 0.048 0.000 0.782 212 A CB -0.343 18.689 19.000 0.054 0.000 0.816 212 A HN 0.514 nan 8.150 nan 0.000 0.477 213 M N 0.966 120.603 119.600 0.062 0.000 2.217 213 M HA 0.408 4.887 4.480 -0.000 0.000 0.354 213 M C 0.628 176.967 176.300 0.065 0.000 1.225 213 M CA -0.070 55.276 55.300 0.076 0.000 1.137 213 M CB 0.636 33.286 32.600 0.083 0.000 1.576 213 M HN 0.267 nan 8.290 nan 0.000 0.461 214 G N 2.903 111.744 108.800 0.069 0.000 2.503 214 G HA2 0.122 4.082 3.960 -0.000 0.000 0.257 214 G HA3 0.122 4.082 3.960 -0.000 0.000 0.257 214 G C 0.424 175.360 174.900 0.060 0.000 1.214 214 G CA -0.512 44.621 45.100 0.055 0.000 0.839 214 G HN 0.859 nan 8.290 nan 0.000 0.559 215 E N 0.218 120.445 120.200 0.045 0.000 2.153 215 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 215 E C 2.065 178.692 176.600 0.046 0.000 0.988 215 E CA 1.002 57.428 56.400 0.043 0.000 0.811 215 E CB -0.080 29.638 29.700 0.030 0.000 0.746 215 E HN 0.858 nan 8.360 nan 0.000 0.466 216 E N 1.101 121.324 120.200 0.040 0.000 2.051 216 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 216 E C 1.993 178.618 176.600 0.043 0.000 0.991 216 E CA 1.077 57.496 56.400 0.032 0.000 0.799 216 E CB 0.010 29.723 29.700 0.022 0.000 0.748 216 E HN 0.252 nan 8.360 nan 0.000 0.449 217 E N 0.290 120.533 120.200 0.071 0.000 2.150 217 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 217 E C 2.059 178.775 176.600 0.194 0.000 0.985 217 E CA 0.735 57.202 56.400 0.112 0.000 0.814 217 E CB 0.152 29.949 29.700 0.160 0.000 0.752 217 E HN 0.203 nan 8.360 nan 0.000 0.466 218 K N 0.550 121.048 120.400 0.163 0.000 2.032 218 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 218 K C 1.799 178.491 176.600 0.152 0.000 1.048 218 K CA 1.551 57.941 56.287 0.172 0.000 0.927 218 K CB -0.070 32.487 32.500 0.096 0.000 0.712 218 K HN 0.098 nan 8.250 nan 0.000 0.441 219 D N 0.652 121.103 120.400 0.086 0.000 2.178 219 D HA -0.144 4.495 4.640 -0.000 0.000 0.201 219 D C 1.765 178.082 176.300 0.028 0.000 0.980 219 D CA 0.954 54.986 54.000 0.052 0.000 0.842 219 D CB 0.020 40.837 40.800 0.027 0.000 0.948 219 D HN 0.196 nan 8.370 nan 0.000 0.472 220 K N -0.222 120.176 120.400 -0.003 0.000 2.026 220 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 220 K C 2.134 178.636 176.600 -0.163 0.000 1.048 220 K CA 1.121 57.338 56.287 -0.117 0.000 0.929 220 K CB -0.178 32.203 32.500 -0.200 0.000 0.713 220 K HN 0.128 nan 8.250 nan 0.000 0.439 221 W N 1.075 122.369 121.300 -0.011 0.000 2.358 221 W HA -0.070 4.589 4.660 -0.002 0.000 0.303 221 W C 2.419 178.924 176.519 -0.022 0.000 1.208 221 W CA 1.091 58.425 57.345 -0.019 0.000 1.274 221 W CB -0.083 29.363 29.460 -0.022 0.000 1.138 221 W HN 0.089 nan 8.180 nan 0.000 0.515 222 R N 0.125 120.745 120.500 0.201 0.000 2.103 222 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 222 R C 2.087 178.424 176.300 0.061 0.000 1.142 222 R CA 1.616 57.781 56.100 0.109 0.000 0.960 222 R CB -0.536 29.807 30.300 0.072 0.000 0.858 222 R HN 0.194 nan 8.270 nan 0.000 0.439 223 R N 0.617 121.133 120.500 0.027 0.000 2.189 223 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 223 R C 1.646 177.935 176.300 -0.018 0.000 1.092 223 R CA 1.029 57.125 56.100 -0.007 0.000 0.989 223 R CB 0.003 30.283 30.300 -0.033 0.000 0.876 223 R HN 0.196 nan 8.270 nan 0.000 0.457 224 K N 0.228 120.622 120.400 -0.010 0.000 2.459 224 K HA 0.080 4.399 4.320 -0.000 0.000 0.193 224 K C 0.022 176.630 176.600 0.014 0.000 1.030 224 K CA 0.164 56.438 56.287 -0.020 0.000 1.026 224 K CB 0.646 33.117 32.500 -0.049 0.000 0.809 224 K HN -0.089 nan 8.250 nan 0.000 0.504 225 V N 3.157 123.092 119.914 0.035 0.000 2.405 225 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 225 V C -1.704 174.395 176.094 0.009 0.000 1.048 225 V CA -1.299 61.020 62.300 0.032 0.000 0.966 225 V CB 1.009 32.856 31.823 0.041 0.000 1.015 225 V HN 0.014 nan 8.190 nan 0.000 0.477 226 P HA -0.119 nan 4.420 nan 0.000 0.215 226 P C 0.586 177.883 177.300 -0.004 0.000 1.153 226 P CA 0.711 63.806 63.100 -0.008 0.000 0.853 226 P CB 0.203 31.897 31.700 -0.010 0.000 0.788 227 L N -0.385 120.837 121.223 -0.002 0.000 2.375 227 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 227 L C 1.099 177.968 176.870 -0.002 0.000 1.162 227 L CA 0.416 55.254 54.840 -0.004 0.000 0.991 227 L CB -1.111 40.945 42.059 -0.006 0.000 1.315 227 L HN 0.291 nan 8.230 nan 0.000 0.431 228 G N 2.580 111.379 108.800 -0.002 0.000 2.175 228 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 228 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 228 G C 0.589 175.491 174.900 0.004 0.000 0.982 228 G CA -0.044 45.056 45.100 -0.000 0.000 0.641 228 G HN 0.551 nan 8.290 nan 0.000 0.527 229 R N -1.090 119.413 120.500 0.006 0.000 3.333 229 R HA -0.205 4.135 4.340 -0.000 0.000 0.256 229 R C 0.712 177.023 176.300 0.019 0.000 1.010 229 R CA 2.057 58.164 56.100 0.011 0.000 0.680 229 R CB -2.351 27.952 30.300 0.004 0.000 1.102 229 R HN 1.338 nan 8.270 nan 0.000 0.440 230 R N -1.060 119.453 120.500 0.021 0.000 2.716 230 R HA 0.391 4.731 4.340 -0.000 0.000 0.271 230 R C -0.360 175.952 176.300 0.020 0.000 1.028 230 R CA -1.217 54.896 56.100 0.022 0.000 0.883 230 R CB 1.328 31.635 30.300 0.012 0.000 1.250 230 R HN 0.035 nan 8.270 nan 0.000 0.465 231 E N 1.682 121.891 120.200 0.016 0.000 2.349 231 E HA 0.379 4.729 4.350 -0.000 0.000 0.262 231 E C -0.509 176.084 176.600 -0.013 0.000 1.088 231 E CA -0.501 55.898 56.400 -0.001 0.000 0.899 231 E CB 1.194 30.886 29.700 -0.014 0.000 1.044 231 E HN 0.660 nan 8.360 nan 0.000 0.420 232 A N 2.225 125.029 122.820 -0.026 0.000 2.477 232 A HA 0.239 4.559 4.320 -0.000 0.000 0.246 232 A C 0.598 178.165 177.584 -0.029 0.000 1.078 232 A CA 0.083 52.104 52.037 -0.027 0.000 0.770 232 A CB -0.185 18.795 19.000 -0.034 0.000 1.011 232 A HN 0.729 nan 8.150 nan 0.000 0.494 233 S N 1.940 117.627 115.700 -0.021 0.000 2.584 233 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 233 S C 1.295 175.880 174.600 -0.024 0.000 1.346 233 S CA -0.120 58.068 58.200 -0.020 0.000 1.018 233 S CB 0.998 64.190 63.200 -0.013 0.000 0.899 233 S HN 1.596 nan 8.310 nan 0.000 0.542 234 A N 1.150 123.956 122.820 -0.023 0.000 1.972 234 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 234 A C 1.983 179.558 177.584 -0.015 0.000 1.169 234 A CA 1.569 53.593 52.037 -0.023 0.000 0.635 234 A CB -1.055 17.933 19.000 -0.021 0.000 0.810 234 A HN 0.899 nan 8.150 nan 0.000 0.446 235 E N 0.065 120.259 120.200 -0.010 0.000 2.110 235 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 235 E C 2.157 178.754 176.600 -0.005 0.000 0.988 235 E CA 1.618 58.016 56.400 -0.004 0.000 0.804 235 E CB -0.275 29.424 29.700 -0.001 0.000 0.745 235 E HN 0.766 nan 8.360 nan 0.000 0.458 236 Q N -0.299 119.496 119.800 -0.010 0.000 2.119 236 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 236 Q C 1.955 177.948 176.000 -0.011 0.000 0.972 236 Q CA 0.780 56.577 55.803 -0.011 0.000 0.847 236 Q CB 0.017 28.746 28.738 -0.015 0.000 0.903 236 Q HN 0.276 nan 8.270 nan 0.000 0.433 237 I N 0.755 121.316 120.570 -0.016 0.000 2.179 237 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 237 I C 2.355 178.468 176.117 -0.007 0.000 1.088 237 I CA 1.383 62.674 61.300 -0.016 0.000 1.357 237 I CB -1.621 36.363 38.000 -0.028 0.000 1.051 237 I HN 0.120 nan 8.210 nan 0.000 0.409 238 A N 0.695 123.511 122.820 -0.006 0.000 1.940 238 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 238 A C 1.987 179.579 177.584 0.013 0.000 1.176 238 A CA 1.903 53.938 52.037 -0.003 0.000 0.631 238 A CB -0.648 18.350 19.000 -0.003 0.000 0.814 238 A HN 0.366 nan 8.150 nan 0.000 0.446 239 D N 0.151 120.562 120.400 0.018 0.000 2.133 239 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 239 D C 2.206 178.549 176.300 0.071 0.000 0.997 239 D CA 1.689 55.711 54.000 0.036 0.000 0.840 239 D CB -0.387 40.424 40.800 0.018 0.000 0.947 239 D HN 0.457 nan 8.370 nan 0.000 0.452 240 A N 0.457 123.312 122.820 0.058 0.000 1.897 240 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 240 A C 2.563 180.222 177.584 0.125 0.000 1.181 240 A CA 1.016 53.116 52.037 0.105 0.000 0.620 240 A CB -0.641 18.393 19.000 0.058 0.000 0.821 240 A HN 0.135 nan 8.150 nan 0.000 0.443 241 V N 0.719 120.664 119.914 0.051 0.000 2.255 241 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 241 V C 2.439 178.538 176.094 0.008 0.000 1.051 241 V CA 1.907 64.213 62.300 0.010 0.000 1.018 241 V CB -0.729 31.076 31.823 -0.030 0.000 0.641 241 V HN 0.509 nan 8.190 nan 0.000 0.445 242 I N -0.404 120.185 120.570 0.031 0.000 2.208 242 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 242 I C 2.361 178.533 176.117 0.092 0.000 1.097 242 I CA 1.917 63.243 61.300 0.043 0.000 1.363 242 I CB -1.210 36.827 38.000 0.062 0.000 1.051 242 I HN 0.403 nan 8.210 nan 0.000 0.413 243 F N 1.653 121.603 119.950 0.001 0.000 2.095 243 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 243 F C 2.372 178.179 175.800 0.012 0.000 1.104 243 F CA 1.630 59.636 58.000 0.010 0.000 1.232 243 F CB -0.580 38.423 39.000 0.006 0.000 0.987 243 F HN -0.068 nan 8.300 nan 0.000 0.475 244 L N 0.132 121.238 121.223 -0.195 0.000 2.083 244 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 244 L C 2.456 179.189 176.870 -0.230 0.000 1.083 244 L CA 1.307 55.974 54.840 -0.289 0.000 0.752 244 L CB -0.725 41.285 42.059 -0.081 0.000 0.899 244 L HN 0.296 nan 8.230 nan 0.000 0.433 245 V N -3.627 116.206 119.914 -0.136 0.000 3.306 245 V HA 0.036 4.156 4.120 -0.000 0.000 0.264 245 V C 1.459 177.535 176.094 -0.030 0.000 1.149 245 V CA 0.352 62.608 62.300 -0.074 0.000 1.143 245 V CB -0.676 31.102 31.823 -0.076 0.000 0.767 245 V HN 0.407 nan 8.190 nan 0.000 0.476 246 S N 0.816 116.464 115.700 -0.087 0.000 2.608 246 S HA 0.481 4.951 4.470 -0.000 0.000 0.261 246 S C 1.523 176.076 174.600 -0.077 0.000 1.314 246 S CA 0.207 58.379 58.200 -0.046 0.000 0.992 246 S CB 0.900 64.081 63.200 -0.032 0.000 0.935 246 S HN 0.652 nan 8.310 nan 0.000 0.564 247 G N 0.443 109.228 108.800 -0.026 0.000 2.470 247 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 247 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 247 G C 1.244 176.129 174.900 -0.026 0.000 1.121 247 G CA 0.642 45.731 45.100 -0.018 0.000 0.766 247 G HN 0.729 nan 8.290 nan 0.000 0.553 248 S N 0.228 115.908 115.700 -0.033 0.000 2.547 248 S HA 0.238 4.708 4.470 -0.000 0.000 0.235 248 S C 1.742 176.274 174.600 -0.112 0.000 0.980 248 S CA 0.686 58.896 58.200 0.017 0.000 0.941 248 S CB 0.118 63.438 63.200 0.201 0.000 0.763 248 S HN 0.573 nan 8.310 nan 0.000 0.532 249 A N 0.158 122.796 122.820 -0.303 0.000 2.606 249 A HA 0.387 4.707 4.320 -0.000 0.000 0.290 249 A C 1.221 178.728 177.584 -0.129 0.000 1.174 249 A CA -0.379 51.440 52.037 -0.362 0.000 0.958 249 A CB 0.008 18.534 19.000 -0.790 0.000 1.194 249 A HN 0.295 nan 8.150 nan 0.000 0.526 250 Q N -1.395 118.384 119.800 -0.035 0.000 2.364 250 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 250 Q C 0.995 177.045 176.000 0.082 0.000 0.970 250 Q CA 1.508 57.322 55.803 0.018 0.000 0.888 250 Q CB -0.254 28.505 28.738 0.035 0.000 0.951 250 Q HN 0.778 nan 8.270 nan 0.000 0.469 251 Y N -0.647 119.638 120.300 -0.025 0.000 2.457 251 Y HA 0.287 4.837 4.550 -0.000 0.000 0.263 251 Y C -0.352 175.545 175.900 -0.005 0.000 1.164 251 Y CA -0.302 57.794 58.100 -0.006 0.000 1.274 251 Y CB 0.726 39.190 38.460 0.007 0.000 1.097 251 Y HN -0.083 nan 8.280 nan 0.000 0.523 252 I N 0.975 121.553 120.570 0.014 0.000 2.304 252 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 252 I C 0.066 176.144 176.117 -0.064 0.000 1.018 252 I CA -0.063 61.232 61.300 -0.009 0.000 1.260 252 I CB 1.165 39.170 38.000 0.008 0.000 1.390 252 I HN -0.082 nan 8.210 nan 0.000 0.475 253 T N 3.519 118.028 114.554 -0.076 0.000 2.923 253 T HA 0.539 4.889 4.350 -0.000 0.000 0.311 253 T C 0.431 175.105 174.700 -0.044 0.000 1.183 253 T CA 0.329 62.390 62.100 -0.066 0.000 1.020 253 T CB 1.526 70.344 68.868 -0.082 0.000 1.165 253 T HN 0.934 nan 8.240 nan 0.000 0.482 254 G N 2.293 111.075 108.800 -0.030 0.000 2.148 254 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 254 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 254 G C 0.125 175.021 174.900 -0.007 0.000 0.981 254 G CA 0.449 45.538 45.100 -0.017 0.000 0.670 254 G HN 0.958 nan 8.290 nan 0.000 0.528 255 S N -0.145 115.554 115.700 -0.002 0.000 2.508 255 S HA 0.723 5.193 4.470 -0.000 0.000 0.284 255 S C 0.221 174.828 174.600 0.012 0.000 1.192 255 S CA -0.431 57.778 58.200 0.015 0.000 1.070 255 S CB 1.478 64.702 63.200 0.040 0.000 1.004 255 S HN 0.367 nan 8.310 nan 0.000 0.493 256 I N 3.506 124.083 120.570 0.011 0.000 2.382 256 I HA 0.381 4.550 4.170 -0.000 0.000 0.285 256 I C -0.726 175.399 176.117 0.014 0.000 1.007 256 I CA -0.380 60.922 61.300 0.003 0.000 1.142 256 I CB 1.109 39.099 38.000 -0.015 0.000 1.289 256 I HN 0.443 nan 8.210 nan 0.000 0.453 257 I N 6.768 127.353 120.570 0.024 0.000 2.301 257 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 257 I C 0.335 176.457 176.117 0.007 0.000 1.046 257 I CA -0.609 60.709 61.300 0.029 0.000 1.282 257 I CB 0.590 38.627 38.000 0.061 0.000 1.409 257 I HN 0.454 nan 8.210 nan 0.000 0.484 258 K N 5.235 125.634 120.400 -0.001 0.000 2.401 258 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 258 K C -0.543 176.049 176.600 -0.013 0.000 1.018 258 K CA -0.157 56.124 56.287 -0.010 0.000 0.981 258 K CB 1.229 33.723 32.500 -0.009 0.000 0.933 258 K HN 0.360 nan 8.250 nan 0.000 0.477 259 V N 3.983 123.886 119.914 -0.018 0.000 2.383 259 V HA 0.043 4.163 4.120 -0.000 0.000 0.261 259 V C -0.302 175.778 176.094 -0.024 0.000 0.987 259 V CA -0.478 61.809 62.300 -0.021 0.000 0.853 259 V CB 0.432 32.243 31.823 -0.020 0.000 1.095 259 V HN 0.916 nan 8.190 nan 0.000 0.461 260 D N 1.348 121.737 120.400 -0.019 0.000 2.539 260 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 260 D C 1.360 177.657 176.300 -0.006 0.000 1.256 260 D CA 0.414 54.405 54.000 -0.015 0.000 0.810 260 D CB 0.691 41.484 40.800 -0.012 0.000 1.090 260 D HN 0.608 nan 8.370 nan 0.000 0.519 261 G N 0.714 109.509 108.800 -0.008 0.000 2.296 261 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.282 261 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.282 261 G C 1.279 176.179 174.900 -0.000 0.000 1.014 261 G CA 0.832 45.929 45.100 -0.005 0.000 0.812 261 G HN 1.441 nan 8.290 nan 0.000 0.508 262 G N -1.921 106.879 108.800 0.000 0.000 2.159 262 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.256 262 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.256 262 G C 1.166 176.072 174.900 0.010 0.000 0.977 262 G CA 0.994 46.096 45.100 0.003 0.000 0.652 262 G HN 1.546 nan 8.290 nan 0.000 0.531 263 L N 2.088 123.323 121.223 0.018 0.000 2.042 263 L HA -0.006 4.333 4.340 -0.000 0.000 0.210 263 L C 2.954 179.847 176.870 0.039 0.000 1.076 263 L CA 3.351 58.214 54.840 0.037 0.000 0.749 263 L CB -0.648 41.447 42.059 0.061 0.000 0.893 263 L HN 0.817 nan 8.230 nan 0.000 0.432 264 S N -1.405 114.314 115.700 0.032 0.000 2.469 264 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 264 S C 1.835 176.456 174.600 0.035 0.000 0.998 264 S CA 1.171 59.392 58.200 0.035 0.000 0.957 264 S CB -0.822 62.392 63.200 0.024 0.000 0.764 264 S HN 0.530 nan 8.310 nan 0.000 0.514 265 L N 1.385 122.623 121.223 0.026 0.000 2.554 265 L HA 0.233 4.572 4.340 -0.000 0.000 0.226 265 L C 0.022 176.907 176.870 0.024 0.000 1.137 265 L CA -0.113 54.743 54.840 0.028 0.000 0.863 265 L CB -0.141 41.929 42.059 0.019 0.000 0.985 265 L HN 0.183 nan 8.230 nan 0.000 0.451 266 V N 0.745 120.660 119.914 0.002 0.000 2.408 266 V HA 0.047 4.167 4.120 -0.000 0.000 0.267 266 V C 0.183 176.249 176.094 -0.047 0.000 1.047 266 V CA -0.788 61.475 62.300 -0.062 0.000 0.937 266 V CB 0.166 31.939 31.823 -0.082 0.000 0.999 266 V HN 0.371 nan 8.190 nan 0.000 0.472 267 H N 3.631 122.710 119.070 0.014 0.000 2.679 267 H HA 0.671 5.227 4.556 0.000 0.000 0.369 267 H C 0.532 175.864 175.328 0.007 0.000 1.178 267 H CA 0.054 56.110 56.048 0.013 0.000 1.419 267 H CB 0.380 30.148 29.762 0.010 0.000 1.458 267 H HN 0.770 nan 8.280 nan 0.000 0.605 268 A N 0.000 122.942 122.820 0.203 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.116 52.037 0.131 0.000 0.836 268 A CB 0.000 19.062 19.000 0.103 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486