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 3jq6_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD 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 0.000 176.539 176.600 -0.101 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 1.197 123.939 122.820 -0.129 0.000 2.388 3 A HA 0.593 4.913 4.320 -0.001 0.000 0.257 3 A C -2.077 175.369 177.584 -0.229 0.000 1.095 3 A CA -0.899 51.014 52.037 -0.207 0.000 0.791 3 A CB -0.284 18.580 19.000 -0.226 0.000 1.029 3 A HN 0.447 nan 8.150 nan 0.000 0.489 4 P HA 0.438 nan 4.420 nan 0.000 0.274 4 P C -0.584 176.624 177.300 -0.152 0.000 1.256 4 P CA -0.088 62.862 63.100 -0.250 0.000 0.795 4 P CB 1.087 32.566 31.700 -0.369 0.000 1.038 5 A N 0.249 123.074 122.820 0.008 0.000 2.374 5 A HA 0.761 5.080 4.320 -0.001 0.000 0.317 5 A C -0.914 176.771 177.584 0.170 0.000 1.094 5 A CA -0.636 51.410 52.037 0.015 0.000 0.765 5 A CB 1.395 20.377 19.000 -0.029 0.000 1.268 5 A HN 0.607 nan 8.150 nan 0.000 0.438 6 A N 0.987 123.878 122.820 0.120 0.000 2.414 6 A HA 0.700 5.020 4.320 -0.001 0.000 0.306 6 A C -1.061 176.572 177.584 0.081 0.000 1.054 6 A CA -0.466 51.600 52.037 0.049 0.000 0.724 6 A CB 1.448 20.354 19.000 -0.157 0.000 1.267 6 A HN 1.157 nan 8.150 nan 0.000 0.418 7 V N 2.245 122.205 119.914 0.077 0.000 2.394 7 V HA 0.463 4.583 4.120 -0.001 0.000 0.282 7 V C -0.434 175.680 176.094 0.033 0.000 1.031 7 V CA -0.329 62.024 62.300 0.089 0.000 0.881 7 V CB 1.414 33.299 31.823 0.103 0.000 0.982 7 V HN 0.640 nan 8.190 nan 0.000 0.451 8 V N 4.328 124.279 119.914 0.061 0.000 2.409 8 V HA 0.449 4.569 4.120 -0.001 0.000 0.291 8 V C 0.391 176.554 176.094 0.115 0.000 1.020 8 V CA -0.605 61.723 62.300 0.047 0.000 0.848 8 V CB 1.978 33.822 31.823 0.035 0.000 0.990 8 V HN 0.984 nan 8.190 nan 0.000 0.430 9 T N 0.684 115.290 114.554 0.087 0.000 2.909 9 T HA 0.544 4.894 4.350 -0.001 0.000 0.289 9 T C 1.010 175.878 174.700 0.281 0.000 1.005 9 T CA 0.311 62.528 62.100 0.194 0.000 1.084 9 T CB 1.356 70.189 68.868 -0.058 0.000 0.975 9 T HN 1.960 nan 8.240 nan 0.000 0.509 10 G N 0.978 110.081 108.800 0.506 0.000 2.338 10 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.296 10 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.296 10 G C 0.651 175.637 174.900 0.145 0.000 1.040 10 G CA 0.024 45.270 45.100 0.244 0.000 1.004 10 G HN 1.541 nan 8.290 nan 0.000 0.509 11 A N -0.938 121.966 122.820 0.140 0.000 2.308 11 A HA 0.717 5.037 4.320 -0.001 0.000 0.217 11 A C 2.335 179.949 177.584 0.051 0.000 1.216 11 A CA 1.247 53.337 52.037 0.087 0.000 0.864 11 A CB -0.072 18.986 19.000 0.097 0.000 0.902 11 A HN 1.717 nan 8.150 nan 0.000 0.499 12 A N -0.130 122.719 122.820 0.049 0.000 2.014 12 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 12 A C 1.097 178.672 177.584 -0.014 0.000 1.163 12 A CA 1.021 53.055 52.037 -0.006 0.000 0.652 12 A CB 0.070 19.051 19.000 -0.032 0.000 0.808 12 A HN 0.406 nan 8.150 nan 0.000 0.449 13 K N -2.568 117.836 120.400 0.006 0.000 2.522 13 K HA 0.538 4.857 4.320 -0.001 0.000 0.275 13 K C -0.170 176.430 176.600 0.001 0.000 1.006 13 K CA -0.972 55.313 56.287 -0.002 0.000 0.890 13 K CB 2.075 34.575 32.500 -0.000 0.000 1.475 13 K HN 0.263 nan 8.250 nan 0.000 0.441 14 R N -0.405 120.089 120.500 -0.009 0.000 3.910 14 R HA -0.310 4.030 4.340 -0.001 0.000 0.415 14 R C 1.570 177.860 176.300 -0.016 0.000 0.241 14 R CA 1.637 57.728 56.100 -0.016 0.000 1.327 14 R CB -1.573 28.716 30.300 -0.019 0.000 1.012 14 R HN 0.631 nan 8.270 nan 0.000 0.557 15 I N 0.607 121.164 120.570 -0.022 0.000 2.252 15 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 15 I C 2.555 178.665 176.117 -0.010 0.000 1.102 15 I CA 1.728 63.014 61.300 -0.024 0.000 1.385 15 I CB -0.627 37.350 38.000 -0.038 0.000 1.064 15 I HN 0.755 nan 8.210 nan 0.000 0.414 16 G N 0.844 109.646 108.800 0.004 0.000 2.476 16 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 16 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 16 G C 1.758 176.667 174.900 0.014 0.000 1.164 16 G CA 0.978 46.089 45.100 0.018 0.000 0.768 16 G HN 0.297 nan 8.290 nan 0.000 0.560 17 R N 0.626 121.132 120.500 0.009 0.000 2.083 17 R HA -0.001 4.338 4.340 -0.001 0.000 0.237 17 R C 2.856 179.154 176.300 -0.003 0.000 1.137 17 R CA 1.672 57.773 56.100 0.001 0.000 0.951 17 R CB -0.494 29.801 30.300 -0.008 0.000 0.851 17 R HN 0.276 nan 8.270 nan 0.000 0.434 18 A N 1.060 123.876 122.820 -0.006 0.000 1.908 18 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 18 A C 2.188 179.770 177.584 -0.004 0.000 1.181 18 A CA 1.576 53.610 52.037 -0.006 0.000 0.627 18 A CB -0.524 18.470 19.000 -0.011 0.000 0.818 18 A HN 0.406 nan 8.150 nan 0.000 0.445 19 I N -0.365 120.199 120.570 -0.009 0.000 2.179 19 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 19 I C 3.009 179.115 176.117 -0.018 0.000 1.088 19 I CA 1.037 62.325 61.300 -0.019 0.000 1.357 19 I CB -0.398 37.585 38.000 -0.028 0.000 1.051 19 I HN 0.364 nan 8.210 nan 0.000 0.409 20 A N 0.507 123.325 122.820 -0.004 0.000 1.883 20 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 20 A C 2.449 180.055 177.584 0.038 0.000 1.186 20 A CA 2.035 54.079 52.037 0.012 0.000 0.624 20 A CB -1.090 17.922 19.000 0.020 0.000 0.822 20 A HN 0.238 nan 8.150 nan 0.000 0.444 21 V N -0.007 119.922 119.914 0.025 0.000 2.287 21 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 21 V C 2.564 178.706 176.094 0.080 0.000 1.053 21 V CA 2.514 64.840 62.300 0.043 0.000 1.027 21 V CB -0.638 31.194 31.823 0.015 0.000 0.646 21 V HN 0.633 nan 8.190 nan 0.000 0.447 22 K N -0.530 119.897 120.400 0.046 0.000 2.097 22 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 22 K C 2.134 178.768 176.600 0.058 0.000 1.050 22 K CA 1.239 57.553 56.287 0.046 0.000 0.938 22 K CB -0.177 32.337 32.500 0.023 0.000 0.718 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 L N -0.007 121.233 121.223 0.027 0.000 2.017 23 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 23 L C 2.725 179.699 176.870 0.174 0.000 1.073 23 L CA 1.408 56.255 54.840 0.011 0.000 0.745 23 L CB -0.700 41.251 42.059 -0.181 0.000 0.894 23 L HN 0.433 nan 8.230 nan 0.000 0.432 24 H N 0.441 119.546 119.070 0.057 0.000 2.352 24 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 24 H C 2.138 177.496 175.328 0.050 0.000 1.097 24 H CA 1.887 57.968 56.048 0.055 0.000 1.311 24 H CB 0.230 30.006 29.762 0.022 0.000 1.377 24 H HN 0.460 nan 8.280 nan 0.000 0.504 25 Q N -0.608 119.264 119.800 0.119 0.000 2.224 25 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 25 Q C 1.951 177.961 176.000 0.017 0.000 0.970 25 Q CA 1.599 57.436 55.803 0.057 0.000 0.865 25 Q CB 0.247 29.029 28.738 0.074 0.000 0.922 25 Q HN 0.375 nan 8.270 nan 0.000 0.445 26 T N -1.231 113.360 114.554 0.061 0.000 3.085 26 T HA 0.075 4.425 4.350 -0.001 0.000 0.263 26 T C 1.109 175.807 174.700 -0.003 0.000 1.127 26 T CA 0.941 63.085 62.100 0.073 0.000 1.103 26 T CB 0.268 69.243 68.868 0.178 0.000 0.921 26 T HN 0.579 nan 8.240 nan 0.000 0.510 27 G N 0.041 108.802 108.800 -0.064 0.000 2.183 27 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.168 27 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.168 27 G C -0.148 174.588 174.900 -0.273 0.000 1.008 27 G CA -0.791 44.188 45.100 -0.200 0.000 0.677 27 G HN 0.468 nan 8.290 nan 0.000 0.498 28 Y N 1.454 121.642 120.300 -0.186 0.000 2.346 28 Y HA 0.577 5.126 4.550 -0.001 0.000 0.330 28 Y C 1.506 177.258 175.900 -0.247 0.000 1.178 28 Y CA -0.160 57.830 58.100 -0.184 0.000 1.331 28 Y CB 0.577 38.972 38.460 -0.109 0.000 1.253 28 Y HN 0.098 nan 8.280 nan 0.000 0.529 29 R N 1.466 121.836 120.500 -0.217 0.000 2.490 29 R HA 0.575 4.914 4.340 -0.001 0.000 0.278 29 R C -1.249 174.836 176.300 -0.359 0.000 1.069 29 R CA -0.622 55.173 56.100 -0.508 0.000 1.080 29 R CB 0.869 30.410 30.300 -1.265 0.000 1.030 29 R HN 0.358 nan 8.270 nan 0.000 0.491 30 V N 2.666 122.480 119.914 -0.167 0.000 2.709 30 V HA 0.272 4.392 4.120 -0.001 0.000 0.308 30 V C -0.451 175.836 176.094 0.322 0.000 1.062 30 V CA -0.927 61.434 62.300 0.102 0.000 0.901 30 V CB 2.292 34.185 31.823 0.117 0.000 1.003 30 V HN 0.435 nan 8.190 nan 0.000 0.425 31 V N 5.546 125.646 119.914 0.310 0.000 2.350 31 V HA 0.437 4.556 4.120 -0.001 0.000 0.276 31 V C -0.059 176.157 176.094 0.202 0.000 1.028 31 V CA -0.258 62.211 62.300 0.282 0.000 0.860 31 V CB 1.387 33.358 31.823 0.247 0.000 0.990 31 V HN 0.681 nan 8.190 nan 0.000 0.453 32 I N 5.944 126.627 120.570 0.188 0.000 2.281 32 I HA 0.233 4.402 4.170 -0.001 0.000 0.293 32 I C 0.568 176.822 176.117 0.229 0.000 1.085 32 I CA -0.114 61.286 61.300 0.167 0.000 1.257 32 I CB 0.106 38.172 38.000 0.110 0.000 1.430 32 I HN 0.665 nan 8.210 nan 0.000 0.489 33 H N 8.095 127.256 119.070 0.152 0.000 2.562 33 H HA 0.311 4.867 4.556 -0.001 0.000 0.352 33 H C -1.436 174.027 175.328 0.225 0.000 1.125 33 H CA -0.045 56.088 56.048 0.142 0.000 1.379 33 H CB 1.151 30.951 29.762 0.063 0.000 1.464 33 H HN 0.578 nan 8.280 nan 0.000 0.563 34 Y N 1.733 121.454 120.300 -0.966 0.000 2.670 34 Y HA 0.259 4.808 4.550 -0.001 0.000 0.334 34 Y C 0.008 175.611 175.900 -0.495 0.000 1.185 34 Y CA -0.888 56.849 58.100 -0.606 0.000 1.053 34 Y CB 1.119 39.450 38.460 -0.216 0.000 1.298 34 Y HN 0.708 nan 8.280 nan 0.000 0.459 35 H N 0.020 118.948 119.070 -0.238 0.000 2.302 35 H HA 0.275 4.830 4.556 -0.001 0.000 0.252 35 H C 0.080 175.433 175.328 0.042 0.000 1.017 35 H CA 0.379 56.333 56.048 -0.156 0.000 1.404 35 H CB 0.638 30.402 29.762 0.004 0.000 1.394 35 H HN 0.719 nan 8.280 nan 0.000 0.560 36 N N 0.492 119.143 118.700 -0.080 0.000 2.388 36 N HA 0.021 4.761 4.740 -0.001 0.000 0.176 36 N C 0.155 175.709 175.510 0.074 0.000 1.062 36 N CA 0.282 53.276 53.050 -0.094 0.000 0.895 36 N CB 0.616 38.987 38.487 -0.193 0.000 1.018 36 N HN 0.049 nan 8.380 nan 0.000 0.456 37 S N 1.339 117.116 115.700 0.129 0.000 3.983 37 S HA 0.326 4.796 4.470 -0.001 0.000 0.194 37 S C 1.371 175.826 174.600 -0.242 0.000 1.464 37 S CA -0.347 57.844 58.200 -0.015 0.000 1.021 37 S CB 0.266 63.459 63.200 -0.012 0.000 1.424 37 S HN 0.312 nan 8.310 nan 0.000 0.473 38 A N 1.956 124.629 122.820 -0.245 0.000 1.877 38 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 38 A C 2.070 179.411 177.584 -0.405 0.000 1.186 38 A CA 1.559 53.281 52.037 -0.525 0.000 0.620 38 A CB -0.461 18.474 19.000 -0.108 0.000 0.822 38 A HN 0.639 nan 8.150 nan 0.000 0.443 39 E N -0.239 119.835 120.200 -0.210 0.000 2.085 39 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 39 E C 2.108 178.614 176.600 -0.157 0.000 0.994 39 E CA 1.155 57.466 56.400 -0.149 0.000 0.801 39 E CB -0.269 29.377 29.700 -0.090 0.000 0.743 39 E HN 0.535 nan 8.360 nan 0.000 0.453 40 A N 1.039 123.763 122.820 -0.160 0.000 1.898 40 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 40 A C 2.374 179.859 177.584 -0.165 0.000 1.181 40 A CA 1.698 53.656 52.037 -0.131 0.000 0.620 40 A CB -0.729 18.214 19.000 -0.096 0.000 0.819 40 A HN 0.420 nan 8.150 nan 0.000 0.442 41 A N -0.543 122.108 122.820 -0.283 0.000 1.877 41 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 41 A C 2.236 179.692 177.584 -0.214 0.000 1.186 41 A CA 1.780 53.639 52.037 -0.298 0.000 0.620 41 A CB -1.010 17.599 19.000 -0.650 0.000 0.822 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 V N -0.210 119.557 119.914 -0.245 0.000 2.295 42 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 42 V C 2.868 178.906 176.094 -0.093 0.000 1.049 42 V CA 2.389 64.606 62.300 -0.138 0.000 1.024 42 V CB -0.768 30.980 31.823 -0.125 0.000 0.648 42 V HN 0.698 nan 8.190 nan 0.000 0.447 43 S N -0.327 115.314 115.700 -0.098 0.000 2.370 43 S HA -0.213 4.256 4.470 -0.001 0.000 0.226 43 S C 1.969 176.530 174.600 -0.066 0.000 1.033 43 S CA 2.047 60.205 58.200 -0.071 0.000 1.011 43 S CB -0.366 62.794 63.200 -0.068 0.000 0.852 43 S HN 0.408 nan 8.310 nan 0.000 0.457 44 L N 1.931 123.110 121.223 -0.075 0.000 2.017 44 L HA 0.095 4.434 4.340 -0.001 0.000 0.208 44 L C 2.600 179.425 176.870 -0.075 0.000 1.073 44 L CA 2.200 56.997 54.840 -0.071 0.000 0.745 44 L CB -1.381 40.640 42.059 -0.064 0.000 0.894 44 L HN 0.346 nan 8.230 nan 0.000 0.432 45 A N -0.704 122.082 122.820 -0.057 0.000 1.883 45 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 45 A C 2.013 179.575 177.584 -0.036 0.000 1.186 45 A CA 2.055 54.071 52.037 -0.034 0.000 0.624 45 A CB -1.000 17.999 19.000 -0.000 0.000 0.822 45 A HN 0.557 nan 8.150 nan 0.000 0.444 46 D N -0.749 119.630 120.400 -0.035 0.000 2.104 46 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 46 D C 1.902 178.182 176.300 -0.033 0.000 0.994 46 D CA 1.597 55.581 54.000 -0.026 0.000 0.830 46 D CB -0.372 40.412 40.800 -0.027 0.000 0.959 46 D HN 0.733 nan 8.370 nan 0.000 0.452 47 E N 0.034 120.203 120.200 -0.052 0.000 2.072 47 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 47 E C 2.309 178.856 176.600 -0.089 0.000 0.985 47 E CA 0.397 56.762 56.400 -0.057 0.000 0.801 47 E CB 0.021 29.685 29.700 -0.060 0.000 0.750 47 E HN 0.225 nan 8.360 nan 0.000 0.452 48 L N 0.879 121.998 121.223 -0.173 0.000 2.056 48 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 48 L C 2.237 179.028 176.870 -0.132 0.000 1.078 48 L CA 0.711 55.321 54.840 -0.384 0.000 0.749 48 L CB -0.538 41.106 42.059 -0.691 0.000 0.901 48 L HN 0.140 nan 8.230 nan 0.000 0.433 49 N N 0.707 119.384 118.700 -0.039 0.000 2.244 49 N HA -0.191 4.548 4.740 -0.001 0.000 0.183 49 N C 1.786 177.322 175.510 0.043 0.000 1.016 49 N CA 1.133 54.209 53.050 0.044 0.000 0.866 49 N CB -0.102 38.413 38.487 0.047 0.000 0.980 49 N HN 0.352 nan 8.380 nan 0.000 0.430 50 K N 1.341 121.752 120.400 0.018 0.000 2.097 50 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 50 K C 1.874 178.497 176.600 0.040 0.000 1.049 50 K CA 1.263 57.563 56.287 0.022 0.000 0.933 50 K CB 0.021 32.525 32.500 0.007 0.000 0.717 50 K HN -0.089 nan 8.250 nan 0.000 0.442 51 E N 0.578 120.812 120.200 0.057 0.000 2.028 51 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 51 E C -0.205 176.464 176.600 0.115 0.000 0.988 51 E CA 1.299 57.758 56.400 0.098 0.000 0.799 51 E CB 0.304 30.096 29.700 0.153 0.000 0.755 51 E HN 0.210 nan 8.360 nan 0.000 0.447 52 R N 0.097 120.694 120.500 0.161 0.000 2.502 52 R HA 0.376 4.716 4.340 -0.001 0.000 0.298 52 R C -1.030 175.339 176.300 0.114 0.000 1.018 52 R CA -0.433 55.733 56.100 0.109 0.000 0.899 52 R CB 2.082 32.420 30.300 0.063 0.000 1.181 52 R HN -0.040 nan 8.270 nan 0.000 0.444 53 S N 2.081 117.827 115.700 0.075 0.000 2.558 53 S HA -0.030 4.440 4.470 -0.001 0.000 0.293 53 S C 0.395 175.054 174.600 0.098 0.000 1.292 53 S CA 0.009 58.254 58.200 0.075 0.000 1.063 53 S CB 0.047 63.279 63.200 0.053 0.000 0.831 53 S HN 0.812 nan 8.310 nan 0.000 0.499 54 N N -0.253 118.519 118.700 0.119 0.000 2.758 54 N HA -0.173 4.567 4.740 -0.001 0.000 0.248 54 N C 0.414 176.083 175.510 0.264 0.000 1.076 54 N CA 0.859 54.011 53.050 0.171 0.000 0.696 54 N CB -1.582 36.987 38.487 0.138 0.000 0.979 54 N HN 0.822 nan 8.380 nan 0.000 0.550 55 T N -4.802 109.900 114.554 0.246 0.000 3.043 55 T HA 0.629 4.978 4.350 -0.001 0.000 0.272 55 T C 0.232 175.077 174.700 0.241 0.000 0.990 55 T CA 0.268 62.481 62.100 0.189 0.000 0.897 55 T CB 0.844 69.825 68.868 0.188 0.000 1.111 55 T HN 0.449 nan 8.240 nan 0.000 0.529 56 A N 1.351 124.362 122.820 0.318 0.000 2.449 56 A HA 0.837 5.157 4.320 -0.001 0.000 0.302 56 A C -0.633 177.125 177.584 0.291 0.000 1.048 56 A CA -0.737 51.483 52.037 0.305 0.000 0.708 56 A CB 1.917 20.974 19.000 0.094 0.000 1.274 56 A HN 0.984 nan 8.150 nan 0.000 0.410 57 V N 0.230 120.315 119.914 0.285 0.000 3.040 57 V HA 0.920 5.040 4.120 -0.001 0.000 0.312 57 V C 0.063 176.240 176.094 0.138 0.000 1.115 57 V CA -0.523 61.857 62.300 0.133 0.000 0.998 57 V CB 1.078 32.902 31.823 0.001 0.000 1.042 57 V HN 1.673 nan 8.190 nan 0.000 0.433 58 V N -0.139 119.847 119.914 0.120 0.000 2.973 58 V HA 0.869 4.989 4.120 -0.001 0.000 0.314 58 V C 0.014 176.222 176.094 0.191 0.000 1.066 58 V CA -0.351 62.061 62.300 0.187 0.000 1.021 58 V CB 1.279 33.229 31.823 0.211 0.000 1.076 58 V HN 1.637 nan 8.190 nan 0.000 0.462 59 C N 3.844 123.277 119.300 0.222 0.000 2.705 59 C HA 0.433 4.893 4.460 -0.001 0.000 0.369 59 C C -0.623 174.322 174.990 -0.075 0.000 1.069 59 C CA -0.320 58.765 59.018 0.111 0.000 1.260 59 C CB 0.929 28.747 27.740 0.130 0.000 1.764 59 C HN 1.110 nan 8.230 nan 0.000 0.469 60 Q N 3.249 122.897 119.800 -0.253 0.000 2.267 60 Q HA 0.713 5.053 4.340 -0.001 0.000 0.255 60 Q C -0.525 175.363 176.000 -0.186 0.000 0.923 60 Q CA 0.259 55.687 55.803 -0.626 0.000 0.925 60 Q CB 1.772 30.160 28.738 -0.582 0.000 1.195 60 Q HN 1.080 nan 8.270 nan 0.000 0.417 61 A N 3.704 126.473 122.820 -0.085 0.000 2.555 61 A HA 0.271 4.591 4.320 -0.001 0.000 0.297 61 A C -1.453 176.190 177.584 0.099 0.000 1.060 61 A CA -0.797 51.284 52.037 0.075 0.000 0.710 61 A CB 1.265 20.325 19.000 0.100 0.000 1.282 61 A HN 0.680 nan 8.150 nan 0.000 0.399 62 D N 1.759 122.142 120.400 -0.028 0.000 2.348 62 D HA 0.389 5.029 4.640 -0.001 0.000 0.253 62 D C 0.374 176.569 176.300 -0.176 0.000 1.161 62 D CA 0.031 53.846 54.000 -0.307 0.000 0.876 62 D CB 0.804 41.499 40.800 -0.175 0.000 1.160 62 D HN 0.400 nan 8.370 nan 0.000 0.459 63 L N 2.833 123.934 121.223 -0.204 0.000 2.769 63 L HA 0.139 4.479 4.340 -0.001 0.000 0.240 63 L C 0.720 177.548 176.870 -0.070 0.000 1.163 63 L CA -0.204 54.574 54.840 -0.105 0.000 0.962 63 L CB 0.093 42.099 42.059 -0.089 0.000 1.258 63 L HN 0.279 nan 8.230 nan 0.000 0.513 64 T N 0.694 115.198 114.554 -0.083 0.000 2.946 64 T HA -0.064 4.285 4.350 -0.001 0.000 0.311 64 T C 0.469 175.163 174.700 -0.010 0.000 1.063 64 T CA 0.032 62.116 62.100 -0.026 0.000 1.139 64 T CB 0.364 69.226 68.868 -0.011 0.000 0.994 64 T HN 0.126 nan 8.240 nan 0.000 0.547 65 N N 1.846 120.549 118.700 0.006 0.000 2.458 65 N HA 0.251 4.990 4.740 -0.001 0.000 0.258 65 N C -0.305 175.211 175.510 0.011 0.000 1.219 65 N CA 0.356 53.412 53.050 0.010 0.000 0.902 65 N CB 0.273 38.767 38.487 0.012 0.000 1.076 65 N HN 0.826 nan 8.380 nan 0.000 0.455 66 S N 1.227 116.934 115.700 0.011 0.000 2.643 66 S HA 0.264 4.734 4.470 -0.001 0.000 0.266 66 S C 0.150 174.758 174.600 0.013 0.000 1.130 66 S CA -0.975 57.232 58.200 0.011 0.000 0.817 66 S CB 0.257 63.462 63.200 0.010 0.000 1.107 66 S HN 0.596 nan 8.310 nan 0.000 0.471 67 N N -0.386 118.321 118.700 0.012 0.000 2.453 67 N HA -0.032 4.707 4.740 -0.001 0.000 0.183 67 N C 1.224 176.741 175.510 0.012 0.000 1.041 67 N CA 0.910 53.968 53.050 0.013 0.000 0.900 67 N CB 0.014 38.507 38.487 0.010 0.000 0.961 67 N HN 0.384 nan 8.380 nan 0.000 0.443 68 V N 0.609 120.529 119.914 0.009 0.000 3.650 68 V HA 0.057 4.177 4.120 -0.001 0.000 0.271 68 V C 1.644 177.740 176.094 0.003 0.000 1.281 68 V CA 0.200 62.504 62.300 0.006 0.000 1.120 68 V CB 0.013 31.839 31.823 0.005 0.000 0.856 68 V HN 0.200 nan 8.190 nan 0.000 0.443 69 L N 1.858 123.085 121.223 0.005 0.000 2.043 69 L HA -0.052 4.288 4.340 -0.001 0.000 0.212 69 L C -0.309 176.561 176.870 0.001 0.000 1.075 69 L CA 2.695 57.536 54.840 0.001 0.000 0.752 69 L CB -1.486 40.578 42.059 0.008 0.000 0.891 69 L HN 0.274 nan 8.230 nan 0.000 0.432 70 P HA -0.161 nan 4.420 nan 0.000 0.215 70 P C 1.552 178.844 177.300 -0.014 0.000 1.153 70 P CA 2.058 65.158 63.100 0.000 0.000 0.853 70 P CB -0.209 31.499 31.700 0.012 0.000 0.788 71 A N -0.779 122.035 122.820 -0.009 0.000 1.933 71 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 71 A C 2.364 179.941 177.584 -0.012 0.000 1.175 71 A CA 2.049 54.079 52.037 -0.011 0.000 0.628 71 A CB -1.531 17.465 19.000 -0.007 0.000 0.814 71 A HN 0.113 nan 8.150 nan 0.000 0.444 72 S N -0.963 114.730 115.700 -0.011 0.000 2.382 72 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 72 S C 1.925 176.512 174.600 -0.023 0.000 1.027 72 S CA 1.429 59.620 58.200 -0.014 0.000 0.991 72 S CB -0.600 62.590 63.200 -0.018 0.000 0.823 72 S HN 0.734 nan 8.310 nan 0.000 0.469 73 C N 1.200 120.481 119.300 -0.031 0.000 2.466 73 C HA 0.008 4.467 4.460 -0.001 0.000 0.278 73 C C 2.664 177.642 174.990 -0.021 0.000 1.288 73 C CA 0.427 59.421 59.018 -0.041 0.000 1.722 73 C CB -1.134 26.576 27.740 -0.050 0.000 2.017 73 C HN 0.690 nan 8.230 nan 0.000 0.488 74 E N 1.196 121.383 120.200 -0.022 0.000 2.118 74 E HA -0.288 4.062 4.350 -0.001 0.000 0.195 74 E C 1.996 178.597 176.600 0.002 0.000 0.992 74 E CA 1.646 58.035 56.400 -0.018 0.000 0.804 74 E CB -0.106 29.575 29.700 -0.031 0.000 0.741 74 E HN 0.594 nan 8.360 nan 0.000 0.458 75 E N 0.670 120.871 120.200 0.003 0.000 2.150 75 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 75 E C 1.856 178.478 176.600 0.037 0.000 0.985 75 E CA 1.072 57.481 56.400 0.015 0.000 0.814 75 E CB -0.236 29.469 29.700 0.009 0.000 0.752 75 E HN 0.424 nan 8.360 nan 0.000 0.466 76 I N 0.303 120.893 120.570 0.033 0.000 2.142 76 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 76 I C 1.887 178.062 176.117 0.096 0.000 1.078 76 I CA 0.675 62.007 61.300 0.052 0.000 1.343 76 I CB -0.302 37.700 38.000 0.003 0.000 1.046 76 I HN 0.185 nan 8.210 nan 0.000 0.405 77 I N 0.893 121.530 120.570 0.111 0.000 2.179 77 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 77 I C 2.223 178.504 176.117 0.272 0.000 1.088 77 I CA 1.561 62.984 61.300 0.205 0.000 1.357 77 I CB -1.774 36.348 38.000 0.203 0.000 1.051 77 I HN 0.316 nan 8.210 nan 0.000 0.409 78 N N 0.981 119.776 118.700 0.158 0.000 2.137 78 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 78 N C 2.003 177.603 175.510 0.149 0.000 1.017 78 N CA 1.516 54.648 53.050 0.137 0.000 0.859 78 N CB -0.349 38.161 38.487 0.039 0.000 1.002 78 N HN 0.270 nan 8.380 nan 0.000 0.428 79 S N -0.215 115.546 115.700 0.102 0.000 2.402 79 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 79 S C 2.216 176.827 174.600 0.018 0.000 1.021 79 S CA 0.556 58.785 58.200 0.049 0.000 0.974 79 S CB -0.410 62.817 63.200 0.044 0.000 0.800 79 S HN 0.516 nan 8.310 nan 0.000 0.484 80 C N 0.912 120.266 119.300 0.090 0.000 2.453 80 C HA -0.031 4.429 4.460 -0.001 0.000 0.277 80 C C 2.225 177.210 174.990 -0.008 0.000 1.262 80 C CA 0.508 59.570 59.018 0.073 0.000 1.718 80 C CB -1.607 26.203 27.740 0.115 0.000 2.031 80 C HN 0.579 nan 8.230 nan 0.000 0.480 81 F N 0.889 120.858 119.950 0.031 0.000 2.171 81 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 81 F C 2.657 178.439 175.800 -0.031 0.000 1.090 81 F CA 1.968 59.976 58.000 0.013 0.000 1.293 81 F CB -0.558 38.439 39.000 -0.005 0.000 1.013 81 F HN 0.208 nan 8.300 nan 0.000 0.486 82 R N 0.390 120.953 120.500 0.106 0.000 2.092 82 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 82 R C 2.221 178.454 176.300 -0.112 0.000 1.119 82 R CA 1.273 57.376 56.100 0.006 0.000 0.970 82 R CB -0.363 29.932 30.300 -0.008 0.000 0.864 82 R HN 0.268 nan 8.270 nan 0.000 0.440 83 A N -0.361 122.284 122.820 -0.292 0.000 1.898 83 A HA 0.009 4.329 4.320 -0.001 0.000 0.214 83 A C 1.442 178.672 177.584 -0.590 0.000 1.183 83 A CA 0.870 52.517 52.037 -0.650 0.000 0.622 83 A CB -0.119 18.123 19.000 -1.263 0.000 0.824 83 A HN 0.413 nan 8.150 nan 0.000 0.444 84 F N -2.143 117.806 119.950 -0.001 0.000 2.767 84 F HA 0.382 4.909 4.527 -0.000 0.000 0.323 84 F C 1.683 177.454 175.800 -0.050 0.000 1.091 84 F CA 0.322 58.304 58.000 -0.029 0.000 1.192 84 F CB 0.761 39.733 39.000 -0.047 0.000 1.056 84 F HN 0.356 nan 8.300 nan 0.000 0.571 85 G N 2.171 111.024 108.800 0.088 0.000 2.155 85 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 85 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 85 G C 0.128 175.033 174.900 0.009 0.000 0.983 85 G CA 0.440 45.600 45.100 0.099 0.000 0.676 85 G HN 0.547 nan 8.290 nan 0.000 0.528 86 R N -2.488 117.821 120.500 -0.319 0.000 2.728 86 R HA 0.638 4.978 4.340 -0.001 0.000 0.274 86 R C -1.529 174.258 176.300 -0.855 0.000 1.032 86 R CA -0.462 55.276 56.100 -0.602 0.000 0.866 86 R CB 0.772 30.961 30.300 -0.185 0.000 1.263 86 R HN 0.756 nan 8.270 nan 0.000 0.475 87 C N 1.783 120.593 119.300 -0.818 0.000 2.679 87 C HA 0.409 4.869 4.460 -0.001 0.000 0.354 87 C C -0.382 174.570 174.990 -0.063 0.000 1.067 87 C CA -0.309 58.486 59.018 -0.372 0.000 1.317 87 C CB 0.482 27.996 27.740 -0.376 0.000 1.843 87 C HN 1.029 nan 8.230 nan 0.000 0.459 88 D N 2.100 122.574 120.400 0.124 0.000 2.324 88 D HA 0.209 4.849 4.640 -0.001 0.000 0.212 88 D C 0.018 176.557 176.300 0.399 0.000 0.984 88 D CA 0.719 54.860 54.000 0.235 0.000 0.885 88 D CB 0.563 41.479 40.800 0.194 0.000 0.996 88 D HN 0.373 nan 8.370 nan 0.000 0.505 89 V N 1.383 121.477 119.914 0.300 0.000 2.638 89 V HA 0.399 4.519 4.120 -0.001 0.000 0.306 89 V C -1.400 174.673 176.094 -0.035 0.000 1.052 89 V CA -0.972 61.366 62.300 0.064 0.000 0.885 89 V CB 2.461 34.220 31.823 -0.106 0.000 0.999 89 V HN -0.024 nan 8.190 nan 0.000 0.424 90 L N 6.440 127.469 121.223 -0.323 0.000 2.333 90 L HA 0.785 5.125 4.340 -0.001 0.000 0.280 90 L C -0.801 175.926 176.870 -0.238 0.000 1.004 90 L CA -0.085 54.578 54.840 -0.294 0.000 0.820 90 L CB 1.911 43.656 42.059 -0.523 0.000 1.247 90 L HN 0.421 nan 8.230 nan 0.000 0.416 91 V N 5.163 124.990 119.914 -0.144 0.000 2.326 91 V HA 0.431 4.551 4.120 -0.001 0.000 0.281 91 V C -0.264 175.782 176.094 -0.081 0.000 1.015 91 V CA -0.724 61.507 62.300 -0.115 0.000 0.823 91 V CB 1.135 32.902 31.823 -0.093 0.000 1.009 91 V HN 0.720 nan 8.190 nan 0.000 0.436 92 N N 3.983 122.631 118.700 -0.087 0.000 2.508 92 N HA 0.096 4.836 4.740 -0.001 0.000 0.253 92 N C 0.716 176.206 175.510 -0.033 0.000 1.145 92 N CA 0.142 53.154 53.050 -0.062 0.000 0.973 92 N CB 0.866 39.312 38.487 -0.068 0.000 1.305 92 N HN 0.790 nan 8.380 nan 0.000 0.506 93 N N 1.276 119.970 118.700 -0.009 0.000 2.460 93 N HA 0.062 4.802 4.740 -0.001 0.000 0.193 93 N C 0.205 175.740 175.510 0.042 0.000 1.080 93 N CA -0.214 52.843 53.050 0.011 0.000 0.869 93 N CB 0.320 38.817 38.487 0.015 0.000 1.201 93 N HN 0.382 nan 8.380 nan 0.000 0.457 94 A N 0.305 123.164 122.820 0.066 0.000 2.561 94 A HA 0.408 4.728 4.320 -0.001 0.000 0.234 94 A C 0.055 177.694 177.584 0.092 0.000 1.055 94 A CA 0.444 52.545 52.037 0.106 0.000 0.756 94 A CB -0.083 19.001 19.000 0.140 0.000 0.986 94 A HN 0.311 nan 8.150 nan 0.000 0.505 95 S N 0.734 116.507 115.700 0.121 0.000 2.563 95 S HA 0.586 5.056 4.470 -0.001 0.000 0.279 95 S C -0.624 174.089 174.600 0.188 0.000 1.155 95 S CA 0.047 58.336 58.200 0.149 0.000 0.928 95 S CB 0.867 64.165 63.200 0.164 0.000 1.107 95 S HN 2.056 nan 8.310 nan 0.000 0.462 96 A N 3.439 126.374 122.820 0.192 0.000 2.310 96 A HA 0.847 5.167 4.320 -0.001 0.000 0.299 96 A C -0.854 176.860 177.584 0.215 0.000 1.147 96 A CA -0.476 51.679 52.037 0.197 0.000 0.818 96 A CB 0.278 19.364 19.000 0.143 0.000 1.096 96 A HN 1.390 nan 8.150 nan 0.000 0.495 97 F N 3.722 123.665 119.950 -0.012 0.000 2.831 97 F HA 0.587 5.114 4.527 -0.000 0.000 0.346 97 F C -1.531 174.298 175.800 0.048 0.000 1.224 97 F CA -0.539 57.388 58.000 -0.122 0.000 1.048 97 F CB 1.101 39.973 39.000 -0.214 0.000 1.339 97 F HN 0.749 nan 8.300 nan 0.000 0.514 98 Y N 4.023 124.080 120.300 -0.404 0.000 2.641 98 Y HA 0.717 5.267 4.550 -0.001 0.000 0.333 98 Y C -3.298 172.002 175.900 -1.000 0.000 1.174 98 Y CA -3.130 54.655 58.100 -0.526 0.000 1.057 98 Y CB 0.490 38.810 38.460 -0.232 0.000 1.322 98 Y HN 0.253 nan 8.280 nan 0.000 0.457 99 P HA 0.240 nan 4.420 nan 0.000 0.275 99 P C -0.430 176.634 177.300 -0.394 0.000 1.228 99 P CA -0.125 62.269 63.100 -1.178 0.000 0.786 99 P CB 1.310 32.536 31.700 -0.790 0.000 0.927 100 T N -0.806 113.555 114.554 -0.321 0.000 3.226 100 T HA 0.423 4.773 4.350 -0.001 0.000 0.378 100 T C -2.701 171.949 174.700 -0.083 0.000 1.380 100 T CA -2.301 59.732 62.100 -0.111 0.000 1.396 100 T CB -0.089 68.745 68.868 -0.056 0.000 1.044 100 T HN 0.111 nan 8.240 nan 0.000 0.586 101 P HA 0.228 nan 4.420 nan 0.000 0.269 101 P C 0.955 178.246 177.300 -0.016 0.000 1.209 101 P CA -0.540 62.539 63.100 -0.034 0.000 0.776 101 P CB 0.862 32.545 31.700 -0.028 0.000 0.876 102 L N 1.071 122.292 121.223 -0.003 0.000 2.156 102 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 102 L C 1.033 177.902 176.870 -0.001 0.000 1.095 102 L CA 0.933 55.773 54.840 0.000 0.000 0.770 102 L CB -0.197 41.866 42.059 0.006 0.000 0.914 102 L HN 0.182 nan 8.230 nan 0.000 0.439 114 K N 1.607 121.960 120.400 -0.079 0.000 2.401 114 K HA 0.371 4.690 4.320 -0.001 0.000 0.278 114 K C 1.362 177.947 176.600 -0.025 0.000 1.018 114 K CA 0.114 56.368 56.287 -0.055 0.000 0.981 114 K CB 0.631 33.081 32.500 -0.083 0.000 0.933 114 K HN 0.706 nan 8.250 nan 0.000 0.477 115 T N -1.130 113.420 114.554 -0.007 0.000 2.795 115 T HA -0.036 4.313 4.350 -0.001 0.000 0.314 115 T C 1.277 175.987 174.700 0.016 0.000 1.069 115 T CA -0.721 61.380 62.100 0.002 0.000 1.071 115 T CB 1.071 69.943 68.868 0.006 0.000 0.988 115 T HN 0.340 nan 8.240 nan 0.000 0.543 116 V N 1.630 121.553 119.914 0.015 0.000 2.407 116 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 116 V C 2.706 178.818 176.094 0.029 0.000 1.055 116 V CA 2.261 64.575 62.300 0.023 0.000 1.049 116 V CB -1.021 30.810 31.823 0.013 0.000 0.662 116 V HN 0.980 nan 8.190 nan 0.000 0.455 117 E N -0.688 119.525 120.200 0.022 0.000 2.110 117 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 117 E C 2.080 178.701 176.600 0.035 0.000 0.988 117 E CA 1.940 58.353 56.400 0.023 0.000 0.804 117 E CB -1.112 28.598 29.700 0.016 0.000 0.745 117 E HN 0.596 nan 8.360 nan 0.000 0.458 118 T N 1.705 116.284 114.554 0.042 0.000 2.777 118 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 118 T C 1.988 176.750 174.700 0.103 0.000 1.040 118 T CA 1.569 63.705 62.100 0.060 0.000 1.141 118 T CB -0.155 68.743 68.868 0.049 0.000 0.868 118 T HN 0.253 nan 8.240 nan 0.000 0.444 119 Q N 0.295 120.168 119.800 0.122 0.000 2.061 119 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 119 Q C 2.554 178.611 176.000 0.096 0.000 0.984 119 Q CA 1.251 57.169 55.803 0.192 0.000 0.846 119 Q CB -0.471 28.380 28.738 0.189 0.000 0.902 119 Q HN 0.330 nan 8.270 nan 0.000 0.421 120 V N 1.027 120.974 119.914 0.056 0.000 2.255 120 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 120 V C 2.296 178.407 176.094 0.027 0.000 1.051 120 V CA 1.983 64.299 62.300 0.027 0.000 1.018 120 V CB -1.073 30.760 31.823 0.017 0.000 0.641 120 V HN 0.444 nan 8.190 nan 0.000 0.445 121 A N -0.657 122.186 122.820 0.038 0.000 1.908 121 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 121 A C 2.179 179.787 177.584 0.041 0.000 1.181 121 A CA 2.062 54.119 52.037 0.033 0.000 0.627 121 A CB -0.465 18.555 19.000 0.034 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.445 122 E N -0.407 119.837 120.200 0.072 0.000 2.028 122 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 122 E C 2.027 178.655 176.600 0.047 0.000 0.984 122 E CA 1.133 57.586 56.400 0.089 0.000 0.800 122 E CB -0.243 29.576 29.700 0.198 0.000 0.758 122 E HN 0.605 nan 8.360 nan 0.000 0.448 123 L N 0.819 122.043 121.223 0.002 0.000 2.072 123 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 123 L C 2.345 179.214 176.870 -0.001 0.000 1.079 123 L CA 0.535 55.355 54.840 -0.034 0.000 0.752 123 L CB -0.228 41.766 42.059 -0.109 0.000 0.906 123 L HN 0.187 nan 8.230 nan 0.000 0.436 124 I N -0.136 120.431 120.570 -0.004 0.000 2.406 124 I HA -0.083 4.087 4.170 -0.001 0.000 0.249 124 I C 2.616 178.733 176.117 -0.000 0.000 1.122 124 I CA 1.415 62.709 61.300 -0.009 0.000 1.431 124 I CB -1.908 36.084 38.000 -0.014 0.000 1.087 124 I HN 0.215 nan 8.210 nan 0.000 0.424 125 G N 1.483 110.289 108.800 0.009 0.000 2.433 125 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 125 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 125 G C 1.760 176.666 174.900 0.011 0.000 1.186 125 G CA 1.813 46.920 45.100 0.011 0.000 0.779 125 G HN 0.459 nan 8.290 nan 0.000 0.543 126 T N -0.621 113.944 114.554 0.018 0.000 2.737 126 T HA -0.099 4.251 4.350 -0.001 0.000 0.265 126 T C 2.073 176.789 174.700 0.026 0.000 1.038 126 T CA 1.414 63.529 62.100 0.025 0.000 1.144 126 T CB -0.301 68.601 68.868 0.058 0.000 0.866 126 T HN 0.191 nan 8.240 nan 0.000 0.434 127 N N 1.363 120.079 118.700 0.026 0.000 2.416 127 N HA 0.251 4.990 4.740 -0.001 0.000 0.177 127 N C 1.675 177.177 175.510 -0.013 0.000 1.036 127 N CA 1.150 54.204 53.050 0.006 0.000 0.901 127 N CB 0.130 38.605 38.487 -0.020 0.000 0.976 127 N HN 0.670 nan 8.380 nan 0.000 0.444 128 A N -0.070 122.749 122.820 -0.003 0.000 1.773 128 A HA 0.216 4.535 4.320 -0.001 0.000 0.210 128 A C 1.717 179.330 177.584 0.047 0.000 1.775 128 A CA -0.148 51.892 52.037 0.005 0.000 1.157 128 A CB 0.096 19.084 19.000 -0.020 0.000 1.119 128 A HN -0.048 nan 8.150 nan 0.000 0.501 129 I N 1.215 121.811 120.570 0.043 0.000 2.202 129 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 129 I C 2.899 179.099 176.117 0.139 0.000 1.091 129 I CA 1.765 63.122 61.300 0.095 0.000 1.368 129 I CB -1.675 36.357 38.000 0.052 0.000 1.058 129 I HN 0.348 nan 8.210 nan 0.000 0.410 130 A N 1.728 124.583 122.820 0.059 0.000 1.877 130 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 130 A C 0.271 177.859 177.584 0.008 0.000 1.186 130 A CA 1.669 53.716 52.037 0.017 0.000 0.620 130 A CB -2.050 16.930 19.000 -0.032 0.000 0.822 130 A HN 0.264 nan 8.150 nan 0.000 0.443 131 P HA -0.214 nan 4.420 nan 0.000 0.216 131 P C 1.492 178.814 177.300 0.037 0.000 1.154 131 P CA 1.442 64.544 63.100 0.003 0.000 0.865 131 P CB -0.187 31.518 31.700 0.009 0.000 0.789 132 F N 0.139 120.064 119.950 -0.042 0.000 2.075 132 F HA -0.183 4.344 4.527 -0.001 0.000 0.297 132 F C 1.951 177.736 175.800 -0.024 0.000 1.113 132 F CA 1.580 59.560 58.000 -0.032 0.000 1.218 132 F CB -1.053 37.931 39.000 -0.026 0.000 0.984 132 F HN -0.252 nan 8.300 nan 0.000 0.472 133 L N -0.131 120.985 121.223 -0.179 0.000 2.083 133 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 133 L C 2.513 179.262 176.870 -0.202 0.000 1.083 133 L CA 1.108 55.789 54.840 -0.266 0.000 0.752 133 L CB -0.798 41.233 42.059 -0.047 0.000 0.899 133 L HN 0.246 nan 8.230 nan 0.000 0.433 134 L N -0.886 120.265 121.223 -0.120 0.000 2.093 134 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 134 L C 2.631 179.464 176.870 -0.061 0.000 1.085 134 L CA 1.367 56.163 54.840 -0.073 0.000 0.755 134 L CB -0.798 41.218 42.059 -0.071 0.000 0.904 134 L HN 0.235 nan 8.230 nan 0.000 0.435 135 T N -0.355 114.124 114.554 -0.125 0.000 2.708 135 T HA -0.285 4.065 4.350 -0.001 0.000 0.266 135 T C 1.834 176.473 174.700 -0.103 0.000 1.037 135 T CA 1.772 63.806 62.100 -0.110 0.000 1.146 135 T CB -0.202 68.591 68.868 -0.125 0.000 0.865 135 T HN 0.294 nan 8.240 nan 0.000 0.435 136 M N 0.999 120.431 119.600 -0.281 0.000 2.080 136 M HA -0.146 4.333 4.480 -0.001 0.000 0.260 136 M C 2.327 178.543 176.300 -0.140 0.000 1.068 136 M CA 1.671 56.803 55.300 -0.280 0.000 1.109 136 M CB -0.205 32.111 32.600 -0.474 0.000 1.342 136 M HN 0.102 nan 8.290 nan 0.000 0.405 137 S N 0.203 115.844 115.700 -0.098 0.000 2.382 137 S HA -0.144 4.326 4.470 -0.001 0.000 0.228 137 S C 1.515 176.128 174.600 0.022 0.000 1.027 137 S CA 1.458 59.631 58.200 -0.045 0.000 0.991 137 S CB -0.639 62.546 63.200 -0.026 0.000 0.823 137 S HN 0.620 nan 8.310 nan 0.000 0.469 138 F N 2.544 122.459 119.950 -0.059 0.000 2.095 138 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 138 F C 2.336 178.119 175.800 -0.028 0.000 1.104 138 F CA 1.287 59.287 58.000 0.001 0.000 1.232 138 F CB -0.646 38.346 39.000 -0.015 0.000 0.987 138 F HN 0.183 nan 8.300 nan 0.000 0.475 139 A N -0.366 122.505 122.820 0.085 0.000 1.898 139 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 139 A C 2.071 179.528 177.584 -0.212 0.000 1.181 139 A CA 1.697 53.673 52.037 -0.101 0.000 0.620 139 A CB -1.018 17.898 19.000 -0.140 0.000 0.819 139 A HN 0.523 nan 8.150 nan 0.000 0.442 140 Q N -0.399 119.298 119.800 -0.173 0.000 2.124 140 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 140 Q C 2.053 177.937 176.000 -0.192 0.000 0.977 140 Q CA 1.507 57.207 55.803 -0.172 0.000 0.850 140 Q CB -0.157 28.496 28.738 -0.141 0.000 0.901 140 Q HN 0.455 nan 8.270 nan 0.000 0.429 141 R N 0.107 120.470 120.500 -0.227 0.000 2.235 141 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 141 R C 0.499 176.649 176.300 -0.251 0.000 1.059 141 R CA 0.406 56.299 56.100 -0.345 0.000 0.997 141 R CB -0.128 29.863 30.300 -0.515 0.000 0.884 141 R HN 0.396 nan 8.270 nan 0.000 0.462 154 L N 1.515 122.813 121.223 0.125 0.000 2.331 154 L HA 0.638 4.978 4.340 -0.001 0.000 0.278 154 L C 0.582 177.556 176.870 0.173 0.000 1.106 154 L CA -0.232 54.737 54.840 0.216 0.000 0.824 154 L CB 1.116 43.328 42.059 0.255 0.000 1.142 154 L HN 0.606 nan 8.230 nan 0.000 0.443 155 S N 3.317 119.098 115.700 0.135 0.000 2.588 155 S HA 0.729 5.199 4.470 -0.001 0.000 0.269 155 S C -1.046 173.427 174.600 -0.212 0.000 1.157 155 S CA -0.908 57.279 58.200 -0.022 0.000 0.824 155 S CB 1.731 64.907 63.200 -0.040 0.000 1.126 155 S HN 0.412 nan 8.310 nan 0.000 0.464 156 I N 1.364 121.784 120.570 -0.250 0.000 2.509 156 I HA 0.611 4.781 4.170 -0.001 0.000 0.293 156 I C -1.189 174.814 176.117 -0.190 0.000 1.020 156 I CA -1.121 59.985 61.300 -0.323 0.000 1.088 156 I CB 2.237 40.016 38.000 -0.368 0.000 1.267 156 I HN 0.513 nan 8.210 nan 0.000 0.430 157 V N 5.211 125.023 119.914 -0.171 0.000 2.444 157 V HA 0.399 4.519 4.120 -0.001 0.000 0.294 157 V C -0.493 175.540 176.094 -0.100 0.000 1.022 157 V CA -0.803 61.428 62.300 -0.115 0.000 0.850 157 V CB 1.761 33.525 31.823 -0.099 0.000 0.992 157 V HN 0.622 nan 8.190 nan 0.000 0.426 158 N N 4.404 123.057 118.700 -0.078 0.000 2.421 158 N HA 0.423 5.163 4.740 -0.001 0.000 0.285 158 N C -0.814 174.665 175.510 -0.050 0.000 1.027 158 N CA -0.580 52.432 53.050 -0.064 0.000 0.918 158 N CB 2.119 40.572 38.487 -0.057 0.000 1.152 158 N HN 0.419 nan 8.380 nan 0.000 0.485 159 L N 2.553 123.750 121.223 -0.042 0.000 2.325 159 L HA 0.231 4.570 4.340 -0.001 0.000 0.284 159 L C 0.718 177.567 176.870 -0.035 0.000 1.089 159 L CA -0.031 54.788 54.840 -0.035 0.000 0.836 159 L CB -0.259 41.784 42.059 -0.026 0.000 1.184 159 L HN 0.567 nan 8.230 nan 0.000 0.444 160 C N 2.506 121.780 119.300 -0.043 0.000 2.050 160 C HA 0.535 4.995 4.460 -0.001 0.000 0.222 160 C C 0.417 175.379 174.990 -0.046 0.000 2.975 160 C CA -0.382 58.602 59.018 -0.057 0.000 1.922 160 C CB 1.419 29.118 27.740 -0.069 0.000 2.650 160 C HN 0.799 nan 8.230 nan 0.000 0.318 161 D N -1.448 118.917 120.400 -0.057 0.000 2.804 161 D HA 0.362 5.002 4.640 -0.001 0.000 0.209 161 D C 0.062 176.339 176.300 -0.040 0.000 1.314 161 D CA -0.065 53.917 54.000 -0.031 0.000 0.894 161 D CB 1.410 42.220 40.800 0.017 0.000 1.615 161 D HN 0.510 nan 8.370 nan 0.000 0.571 162 A N 3.744 126.547 122.820 -0.029 0.000 2.121 162 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 162 A C 1.489 179.074 177.584 0.001 0.000 1.154 162 A CA 0.860 52.886 52.037 -0.019 0.000 0.679 162 A CB -0.166 18.826 19.000 -0.014 0.000 0.795 162 A HN 0.544 nan 8.150 nan 0.000 0.458 163 M N 0.615 120.228 119.600 0.020 0.000 2.551 163 M HA 0.072 4.551 4.480 -0.001 0.000 0.252 163 M C 1.577 177.919 176.300 0.069 0.000 1.219 163 M CA 0.156 55.490 55.300 0.057 0.000 0.978 163 M CB -0.549 32.104 32.600 0.089 0.000 1.533 163 M HN 0.365 nan 8.290 nan 0.000 0.474 164 V N -1.813 118.107 119.914 0.009 0.000 2.568 164 V HA -0.162 3.957 4.120 -0.001 0.000 0.253 164 V C 1.159 177.335 176.094 0.137 0.000 1.072 164 V CA 1.696 63.984 62.300 -0.020 0.000 1.084 164 V CB -0.633 30.984 31.823 -0.343 0.000 0.676 164 V HN 0.293 nan 8.190 nan 0.000 0.469 165 D N -0.196 120.265 120.400 0.102 0.000 2.369 165 D HA 0.146 4.785 4.640 -0.001 0.000 0.211 165 D C 0.630 176.998 176.300 0.113 0.000 1.077 165 D CA 0.344 54.427 54.000 0.138 0.000 0.842 165 D CB 0.459 41.318 40.800 0.098 0.000 0.947 165 D HN 0.618 nan 8.370 nan 0.000 0.509 166 Q N 1.173 121.038 119.800 0.109 0.000 3.300 166 Q HA 0.230 4.569 4.340 -0.001 0.000 0.271 166 Q C -2.478 173.594 176.000 0.121 0.000 0.926 166 Q CA -1.265 54.599 55.803 0.101 0.000 0.788 166 Q CB 2.322 31.111 28.738 0.085 0.000 1.385 166 Q HN 0.056 nan 8.270 nan 0.000 0.424 167 P HA 0.152 nan 4.420 nan 0.000 0.276 167 P C -0.264 177.125 177.300 0.148 0.000 1.252 167 P CA -0.477 62.724 63.100 0.170 0.000 0.802 167 P CB 0.941 32.764 31.700 0.204 0.000 1.035 168 C N 1.649 121.019 119.300 0.116 0.000 2.611 168 C HA 0.099 4.559 4.460 -0.001 0.000 0.416 168 C C 1.268 176.375 174.990 0.195 0.000 1.366 168 C CA -0.262 58.777 59.018 0.035 0.000 1.761 168 C CB -1.448 26.006 27.740 -0.477 0.000 2.619 168 C HN 0.592 nan 8.230 nan 0.000 0.606 169 M N 4.092 123.809 119.600 0.195 0.000 2.260 169 M HA 0.356 4.836 4.480 -0.001 0.000 0.348 169 M C 0.976 177.476 176.300 0.333 0.000 1.342 169 M CA 1.268 56.696 55.300 0.213 0.000 1.040 169 M CB -0.489 32.197 32.600 0.145 0.000 1.810 169 M HN 1.258 nan 8.290 nan 0.000 0.453 170 A N 4.081 127.038 122.820 0.228 0.000 2.952 170 A HA -0.213 4.106 4.320 -0.001 0.000 0.252 170 A C 0.167 177.789 177.584 0.062 0.000 1.323 170 A CA 1.231 53.345 52.037 0.128 0.000 0.957 170 A CB -2.744 16.289 19.000 0.054 0.000 1.130 170 A HN 0.791 nan 8.150 nan 0.000 0.799 171 F N 0.647 120.623 119.950 0.043 0.000 2.983 171 F HA 0.313 4.839 4.527 -0.000 0.000 0.307 171 F C 1.709 177.573 175.800 0.106 0.000 1.218 171 F CA 0.580 58.612 58.000 0.053 0.000 1.323 171 F CB 0.168 39.214 39.000 0.077 0.000 0.989 171 F HN 0.182 nan 8.300 nan 0.000 0.509 172 S N 0.251 116.041 115.700 0.150 0.000 2.359 172 S HA -0.206 4.264 4.470 -0.001 0.000 0.223 172 S C 2.260 176.909 174.600 0.083 0.000 1.039 172 S CA 1.452 59.713 58.200 0.102 0.000 1.042 172 S CB -0.274 62.953 63.200 0.046 0.000 0.915 172 S HN 0.457 nan 8.310 nan 0.000 0.439 173 L N -0.290 120.962 121.223 0.049 0.000 2.027 173 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 173 L C 2.373 179.272 176.870 0.049 0.000 1.074 173 L CA 1.637 56.490 54.840 0.022 0.000 0.745 173 L CB -0.596 41.455 42.059 -0.014 0.000 0.898 173 L HN 0.366 nan 8.230 nan 0.000 0.433 174 Y N 1.200 121.495 120.300 -0.010 0.000 2.114 174 Y HA -0.363 4.187 4.550 -0.001 0.000 0.282 174 Y C 2.466 178.447 175.900 0.134 0.000 1.165 174 Y CA 2.229 60.371 58.100 0.069 0.000 1.148 174 Y CB -0.411 38.160 38.460 0.184 0.000 0.972 174 Y HN 0.218 nan 8.280 nan 0.000 0.504 175 N N -0.101 118.632 118.700 0.055 0.000 2.120 175 N HA -0.210 4.530 4.740 -0.001 0.000 0.188 175 N C 1.781 177.309 175.510 0.030 0.000 1.024 175 N CA 2.067 55.127 53.050 0.017 0.000 0.852 175 N CB -0.321 38.288 38.487 0.204 0.000 1.003 175 N HN 0.501 nan 8.380 nan 0.000 0.424 176 M N -0.712 118.891 119.600 0.006 0.000 2.080 176 M HA -0.061 4.418 4.480 -0.001 0.000 0.260 176 M C 2.197 178.484 176.300 -0.021 0.000 1.068 176 M CA 1.749 57.044 55.300 -0.009 0.000 1.109 176 M CB -0.692 31.894 32.600 -0.023 0.000 1.342 176 M HN 0.299 nan 8.290 nan 0.000 0.405 177 G N 0.536 109.288 108.800 -0.080 0.000 2.476 177 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 177 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 177 G C 1.679 176.499 174.900 -0.133 0.000 1.164 177 G CA 0.915 45.954 45.100 -0.102 0.000 0.768 177 G HN 0.243 nan 8.290 nan 0.000 0.560 178 K N 0.054 120.305 120.400 -0.249 0.000 2.103 178 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 178 K C 2.094 178.601 176.600 -0.155 0.000 1.052 178 K CA 0.667 56.808 56.287 -0.243 0.000 0.945 178 K CB -0.617 31.652 32.500 -0.386 0.000 0.722 178 K HN 0.457 nan 8.250 nan 0.000 0.443 179 H N 0.528 119.523 119.070 -0.124 0.000 2.319 179 H HA -0.073 4.482 4.556 -0.000 0.000 0.299 179 H C 1.938 177.228 175.328 -0.064 0.000 1.092 179 H CA 1.615 57.619 56.048 -0.074 0.000 1.302 179 H CB 0.104 29.832 29.762 -0.056 0.000 1.373 179 H HN 0.192 nan 8.280 nan 0.000 0.497 180 A N 1.105 123.954 122.820 0.049 0.000 1.948 180 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 180 A C 2.481 180.056 177.584 -0.016 0.000 1.177 180 A CA 1.418 53.455 52.037 0.000 0.000 0.636 180 A CB -0.750 18.235 19.000 -0.025 0.000 0.815 180 A HN 0.288 nan 8.150 nan 0.000 0.449 181 L N -0.152 121.050 121.223 -0.035 0.000 2.093 181 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 181 L C 2.415 179.261 176.870 -0.039 0.000 1.085 181 L CA 1.695 56.514 54.840 -0.036 0.000 0.755 181 L CB -0.499 41.527 42.059 -0.055 0.000 0.904 181 L HN 0.171 nan 8.230 nan 0.000 0.435 182 V N -0.060 119.818 119.914 -0.059 0.000 2.287 182 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 182 V C 2.619 178.700 176.094 -0.022 0.000 1.053 182 V CA 1.872 64.139 62.300 -0.054 0.000 1.027 182 V CB -1.715 30.053 31.823 -0.091 0.000 0.646 182 V HN 0.612 nan 8.190 nan 0.000 0.447 183 G N -0.103 108.693 108.800 -0.007 0.000 2.446 183 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.217 183 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.217 183 G C 1.593 176.497 174.900 0.007 0.000 1.168 183 G CA 1.262 46.363 45.100 0.002 0.000 0.771 183 G HN 0.448 nan 8.290 nan 0.000 0.551 184 L N 1.038 122.268 121.223 0.012 0.000 2.042 184 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 184 L C 2.908 179.793 176.870 0.026 0.000 1.076 184 L CA 2.731 57.596 54.840 0.042 0.000 0.749 184 L CB -1.066 41.032 42.059 0.064 0.000 0.893 184 L HN 0.208 nan 8.230 nan 0.000 0.432 185 T N -0.578 113.976 114.554 0.000 0.000 2.720 185 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 185 T C 1.811 176.508 174.700 -0.006 0.000 1.037 185 T CA 1.980 64.073 62.100 -0.013 0.000 1.144 185 T CB -0.235 68.617 68.868 -0.027 0.000 0.864 185 T HN 0.520 nan 8.240 nan 0.000 0.444 186 Q N 0.577 120.375 119.800 -0.002 0.000 2.020 186 Q HA -0.022 4.318 4.340 -0.001 0.000 0.198 186 Q C 2.832 178.839 176.000 0.012 0.000 0.974 186 Q CA 1.368 57.172 55.803 0.001 0.000 0.829 186 Q CB -0.216 28.523 28.738 0.001 0.000 0.894 186 Q HN 0.384 nan 8.270 nan 0.000 0.433 187 S N 0.947 116.660 115.700 0.022 0.000 2.370 187 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 187 S C 2.040 176.668 174.600 0.046 0.000 1.033 187 S CA 1.188 59.410 58.200 0.036 0.000 1.011 187 S CB -0.264 62.964 63.200 0.047 0.000 0.852 187 S HN 0.490 nan 8.310 nan 0.000 0.457 188 A N 1.332 124.179 122.820 0.044 0.000 1.929 188 A HA 0.300 4.619 4.320 -0.001 0.000 0.216 188 A C 2.341 179.942 177.584 0.029 0.000 1.176 188 A CA 1.390 53.451 52.037 0.040 0.000 0.628 188 A CB -1.008 18.008 19.000 0.027 0.000 0.816 188 A HN 0.485 nan 8.150 nan 0.000 0.444 189 A N -0.028 122.799 122.820 0.013 0.000 1.883 189 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 189 A C 2.165 179.758 177.584 0.015 0.000 1.186 189 A CA 1.863 53.902 52.037 0.003 0.000 0.624 189 A CB -0.750 18.241 19.000 -0.015 0.000 0.822 189 A HN 0.763 nan 8.150 nan 0.000 0.444 190 L N -0.224 121.010 121.223 0.018 0.000 2.017 190 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 190 L C 2.331 179.231 176.870 0.049 0.000 1.073 190 L CA 2.809 57.663 54.840 0.023 0.000 0.745 190 L CB -0.477 41.595 42.059 0.022 0.000 0.894 190 L HN 0.605 nan 8.230 nan 0.000 0.432 191 E N -0.921 119.320 120.200 0.069 0.000 2.158 191 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 191 E C 2.009 178.719 176.600 0.182 0.000 0.982 191 E CA 0.746 57.210 56.400 0.107 0.000 0.823 191 E CB -0.041 29.716 29.700 0.094 0.000 0.766 191 E HN 0.597 nan 8.360 nan 0.000 0.468 192 L N 0.044 121.358 121.223 0.151 0.000 2.567 192 L HA 0.208 4.547 4.340 -0.001 0.000 0.225 192 L C 2.342 179.354 176.870 0.236 0.000 1.119 192 L CA 0.289 55.259 54.840 0.216 0.000 0.871 192 L CB -0.039 42.081 42.059 0.101 0.000 1.036 192 L HN 0.151 nan 8.230 nan 0.000 0.459 193 A N 1.438 124.337 122.820 0.130 0.000 1.908 193 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 193 A C -0.073 177.545 177.584 0.056 0.000 1.181 193 A CA 1.511 53.588 52.037 0.067 0.000 0.627 193 A CB -1.627 17.379 19.000 0.010 0.000 0.818 193 A HN 0.272 nan 8.150 nan 0.000 0.445 194 P HA -0.118 nan 4.420 nan 0.000 0.222 194 P C 0.317 177.498 177.300 -0.198 0.000 1.147 194 P CA 0.953 63.983 63.100 -0.118 0.000 0.790 194 P CB -0.157 31.406 31.700 -0.228 0.000 0.780 195 Y N -1.843 118.467 120.300 0.016 0.000 2.466 195 Y HA 0.341 4.890 4.550 -0.001 0.000 0.272 195 Y C 1.883 177.799 175.900 0.027 0.000 1.169 195 Y CA 0.461 58.573 58.100 0.020 0.000 1.285 195 Y CB -0.471 38.004 38.460 0.026 0.000 1.078 195 Y HN -0.032 nan 8.280 nan 0.000 0.523 196 G N 0.988 109.872 108.800 0.140 0.000 2.148 196 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 196 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 196 G C -0.012 174.957 174.900 0.116 0.000 0.981 196 G CA 0.074 45.233 45.100 0.099 0.000 0.670 196 G HN 0.335 nan 8.290 nan 0.000 0.528 197 I N 1.123 121.784 120.570 0.152 0.000 2.304 197 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 197 I C 0.936 177.103 176.117 0.083 0.000 1.018 197 I CA -0.738 60.655 61.300 0.155 0.000 1.260 197 I CB 0.901 39.035 38.000 0.225 0.000 1.390 197 I HN 0.022 nan 8.210 nan 0.000 0.475 198 R N 5.044 125.569 120.500 0.042 0.000 2.410 198 R HA 0.638 4.978 4.340 -0.001 0.000 0.288 198 R C -1.033 175.245 176.300 -0.036 0.000 1.051 198 R CA -0.674 55.420 56.100 -0.010 0.000 1.021 198 R CB 1.631 31.911 30.300 -0.033 0.000 1.032 198 R HN 0.347 nan 8.270 nan 0.000 0.481 199 V N 3.475 123.363 119.914 -0.044 0.000 2.482 199 V HA 0.366 4.485 4.120 -0.001 0.000 0.295 199 V C -0.476 175.585 176.094 -0.055 0.000 1.026 199 V CA -0.891 61.373 62.300 -0.062 0.000 0.856 199 V CB 1.402 33.197 31.823 -0.047 0.000 1.001 199 V HN 0.792 nan 8.190 nan 0.000 0.424 200 N N 2.148 120.810 118.700 -0.064 0.000 2.697 200 N HA 0.774 5.513 4.740 -0.001 0.000 0.272 200 N C -0.325 175.156 175.510 -0.047 0.000 1.381 200 N CA -0.376 52.645 53.050 -0.047 0.000 0.797 200 N CB 2.838 41.298 38.487 -0.045 0.000 1.523 200 N HN 0.796 nan 8.380 nan 0.000 0.518 201 G N -0.584 108.197 108.800 -0.031 0.000 2.574 201 G HA2 0.601 4.561 3.960 -0.001 0.000 0.299 201 G HA3 0.601 4.561 3.960 -0.001 0.000 0.299 201 G C -1.424 173.466 174.900 -0.017 0.000 1.298 201 G CA -0.323 44.758 45.100 -0.032 0.000 0.952 201 G HN 0.249 nan 8.290 nan 0.000 0.477 202 V N 0.470 120.371 119.914 -0.022 0.000 2.487 202 V HA 0.693 4.813 4.120 -0.001 0.000 0.298 202 V C 0.105 176.184 176.094 -0.026 0.000 1.028 202 V CA -0.717 61.575 62.300 -0.013 0.000 0.860 202 V CB 1.592 33.409 31.823 -0.010 0.000 0.991 202 V HN 1.155 nan 8.190 nan 0.000 0.427 203 A N 7.468 130.272 122.820 -0.025 0.000 2.511 203 A HA 0.815 5.135 4.320 -0.001 0.000 0.340 203 A C -2.740 174.822 177.584 -0.038 0.000 1.396 203 A CA -1.639 50.377 52.037 -0.035 0.000 0.887 203 A CB 0.475 19.452 19.000 -0.037 0.000 1.145 203 A HN 0.578 nan 8.150 nan 0.000 0.497 204 P HA 0.266 nan 4.420 nan 0.000 0.272 204 P C 0.977 178.235 177.300 -0.071 0.000 1.223 204 P CA 0.213 63.274 63.100 -0.064 0.000 0.784 204 P CB 1.284 32.932 31.700 -0.086 0.000 0.923 205 G N 0.785 109.542 108.800 -0.072 0.000 2.549 205 G HA2 0.143 4.103 3.960 -0.001 0.000 0.219 205 G HA3 0.143 4.103 3.960 -0.001 0.000 0.219 205 G C -0.361 174.446 174.900 -0.155 0.000 1.677 205 G CA 0.211 45.268 45.100 -0.071 0.000 0.929 205 G HN 0.520 nan 8.290 nan 0.000 0.549 206 V N 1.124 120.945 119.914 -0.156 0.000 2.417 206 V HA 0.698 4.818 4.120 -0.001 0.000 0.291 206 V C -0.993 174.985 176.094 -0.192 0.000 1.024 206 V CA -0.496 61.635 62.300 -0.282 0.000 0.861 206 V CB 1.606 33.236 31.823 -0.321 0.000 0.985 206 V HN 0.382 nan 8.190 nan 0.000 0.436 207 S N 5.972 121.539 115.700 -0.222 0.000 2.547 207 S HA 0.596 5.066 4.470 -0.001 0.000 0.281 207 S C -0.690 173.821 174.600 -0.148 0.000 1.118 207 S CA -0.661 57.449 58.200 -0.150 0.000 0.947 207 S CB 1.573 64.694 63.200 -0.131 0.000 1.053 207 S HN 1.396 nan 8.310 nan 0.000 0.482 208 L N 2.643 123.805 121.223 -0.100 0.000 3.760 208 L HA -0.169 4.171 4.340 -0.001 0.000 0.604 208 L C -1.110 175.704 176.870 -0.094 0.000 1.108 208 L CA 0.556 55.348 54.840 -0.080 0.000 0.941 208 L CB -0.905 41.114 42.059 -0.067 0.000 1.244 208 L HN 0.701 nan 8.230 nan 0.000 0.789 209 L N 5.974 127.147 121.223 -0.083 0.000 2.410 209 L HA 0.266 4.606 4.340 -0.001 0.000 0.273 209 L C -1.376 175.468 176.870 -0.044 0.000 1.144 209 L CA -1.743 53.049 54.840 -0.080 0.000 0.863 209 L CB 0.061 42.091 42.059 -0.048 0.000 1.140 209 L HN 0.427 nan 8.230 nan 0.000 0.463 210 P HA -0.065 nan 4.420 nan 0.000 0.261 210 P C 1.033 178.332 177.300 -0.002 0.000 1.183 210 P CA -0.043 63.048 63.100 -0.015 0.000 0.761 210 P CB 0.606 32.304 31.700 -0.003 0.000 0.785 211 V N 3.722 123.635 119.914 -0.002 0.000 2.370 211 V HA -0.339 3.781 4.120 -0.001 0.000 0.252 211 V C 2.242 178.343 176.094 0.011 0.000 1.068 211 V CA 2.674 64.976 62.300 0.004 0.000 1.061 211 V CB -1.416 30.408 31.823 0.001 0.000 0.656 211 V HN 0.693 nan 8.190 nan 0.000 0.455 212 A N -1.027 121.800 122.820 0.012 0.000 2.066 212 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 212 A C 1.447 179.047 177.584 0.027 0.000 1.157 212 A CA 0.564 52.612 52.037 0.018 0.000 0.670 212 A CB -0.366 18.644 19.000 0.017 0.000 0.804 212 A HN 0.555 nan 8.150 nan 0.000 0.453 213 M N 0.757 120.376 119.600 0.031 0.000 2.250 213 M HA 0.265 4.745 4.480 -0.001 0.000 0.337 213 M C 0.725 177.055 176.300 0.050 0.000 1.161 213 M CA 0.331 55.660 55.300 0.048 0.000 1.088 213 M CB 0.312 32.943 32.600 0.051 0.000 1.639 213 M HN 0.301 nan 8.290 nan 0.000 0.447 214 G N 3.343 112.179 108.800 0.059 0.000 2.353 214 G HA2 0.019 3.979 3.960 -0.001 0.000 0.239 214 G HA3 0.019 3.979 3.960 -0.001 0.000 0.239 214 G C 0.502 175.435 174.900 0.055 0.000 1.295 214 G CA -0.524 44.607 45.100 0.052 0.000 0.884 214 G HN 0.920 nan 8.290 nan 0.000 0.537 215 E N 1.153 121.378 120.200 0.042 0.000 2.110 215 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 215 E C 2.054 178.680 176.600 0.044 0.000 0.988 215 E CA 1.061 57.485 56.400 0.040 0.000 0.804 215 E CB -0.032 29.685 29.700 0.028 0.000 0.745 215 E HN 0.887 nan 8.360 nan 0.000 0.458 216 E N 0.877 121.100 120.200 0.038 0.000 2.077 216 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 216 E C 2.049 178.674 176.600 0.042 0.000 0.989 216 E CA 1.077 57.496 56.400 0.031 0.000 0.800 216 E CB 0.069 29.783 29.700 0.022 0.000 0.746 216 E HN 0.244 nan 8.360 nan 0.000 0.452 217 E N 0.313 120.555 120.200 0.070 0.000 2.072 217 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 217 E C 1.991 178.709 176.600 0.196 0.000 0.982 217 E CA 0.845 57.315 56.400 0.116 0.000 0.803 217 E CB 0.154 29.945 29.700 0.151 0.000 0.755 217 E HN 0.144 nan 8.360 nan 0.000 0.453 218 K N 0.597 121.094 120.400 0.161 0.000 2.020 218 K HA -0.235 4.085 4.320 -0.001 0.000 0.212 218 K C 2.017 178.707 176.600 0.149 0.000 1.050 218 K CA 1.907 58.291 56.287 0.161 0.000 0.929 218 K CB -0.309 32.245 32.500 0.089 0.000 0.714 218 K HN 0.141 nan 8.250 nan 0.000 0.443 219 D N 0.760 121.212 120.400 0.087 0.000 2.149 219 D HA -0.187 4.453 4.640 -0.001 0.000 0.198 219 D C 1.928 178.254 176.300 0.042 0.000 0.990 219 D CA 1.384 55.418 54.000 0.056 0.000 0.839 219 D CB 0.124 40.941 40.800 0.029 0.000 0.948 219 D HN 0.071 nan 8.370 nan 0.000 0.460 220 K N -0.811 119.599 120.400 0.015 0.000 2.032 220 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 220 K C 2.058 178.585 176.600 -0.123 0.000 1.048 220 K CA 1.412 57.646 56.287 -0.089 0.000 0.927 220 K CB -0.307 32.095 32.500 -0.164 0.000 0.712 220 K HN 0.329 nan 8.250 nan 0.000 0.441 221 W N 0.783 122.078 121.300 -0.009 0.000 2.381 221 W HA -0.061 4.598 4.660 -0.001 0.000 0.301 221 W C 2.419 178.926 176.519 -0.019 0.000 1.205 221 W CA 0.868 58.203 57.345 -0.016 0.000 1.285 221 W CB 0.011 29.460 29.460 -0.019 0.000 1.133 221 W HN 0.069 nan 8.180 nan 0.000 0.521 222 R N 0.052 120.686 120.500 0.223 0.000 2.081 222 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 222 R C 2.108 178.451 176.300 0.072 0.000 1.131 222 R CA 1.272 57.446 56.100 0.124 0.000 0.960 222 R CB -0.505 29.845 30.300 0.083 0.000 0.856 222 R HN 0.134 nan 8.270 nan 0.000 0.436 223 R N 0.819 121.344 120.500 0.042 0.000 2.200 223 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 223 R C 1.793 178.091 176.300 -0.004 0.000 1.127 223 R CA 1.206 57.310 56.100 0.007 0.000 0.989 223 R CB -0.044 30.246 30.300 -0.017 0.000 0.869 223 R HN 0.231 nan 8.270 nan 0.000 0.459 224 K N 0.089 120.494 120.400 0.008 0.000 2.296 224 K HA 0.034 4.354 4.320 -0.001 0.000 0.200 224 K C 0.283 176.896 176.600 0.022 0.000 1.048 224 K CA 0.429 56.715 56.287 -0.002 0.000 0.966 224 K CB 0.412 32.913 32.500 0.002 0.000 0.754 224 K HN -0.064 nan 8.250 nan 0.000 0.466 225 V N 3.100 123.040 119.914 0.043 0.000 2.408 225 V HA 0.058 4.178 4.120 -0.001 0.000 0.267 225 V C -1.756 174.346 176.094 0.012 0.000 1.047 225 V CA -1.345 60.976 62.300 0.036 0.000 0.937 225 V CB 1.202 33.053 31.823 0.046 0.000 0.999 225 V HN 0.009 nan 8.190 nan 0.000 0.472 226 P HA -0.089 nan 4.420 nan 0.000 0.217 226 P C 0.504 177.802 177.300 -0.003 0.000 1.150 226 P CA 0.560 63.656 63.100 -0.006 0.000 0.832 226 P CB 0.221 31.915 31.700 -0.010 0.000 0.787 227 L N -0.205 121.018 121.223 -0.000 0.000 2.356 227 L HA 0.475 4.814 4.340 -0.001 0.000 0.282 227 L C 1.088 177.958 176.870 -0.000 0.000 1.132 227 L CA 0.402 55.241 54.840 -0.002 0.000 0.923 227 L CB -1.097 40.959 42.059 -0.005 0.000 1.278 227 L HN 0.303 nan 8.230 nan 0.000 0.436 228 G N 2.934 111.734 108.800 -0.000 0.000 2.175 228 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 228 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 228 G C 0.468 175.371 174.900 0.006 0.000 0.982 228 G CA -0.064 45.037 45.100 0.001 0.000 0.641 228 G HN 0.641 nan 8.290 nan 0.000 0.527 229 R N -0.964 119.542 120.500 0.009 0.000 3.225 229 R HA -0.227 4.113 4.340 -0.001 0.000 0.245 229 R C 0.624 176.939 176.300 0.024 0.000 0.928 229 R CA 2.060 58.170 56.100 0.017 0.000 0.632 229 R CB -2.638 27.669 30.300 0.011 0.000 1.038 229 R HN 1.399 nan 8.270 nan 0.000 0.461 230 R N -1.005 119.509 120.500 0.024 0.000 2.734 230 R HA 0.434 4.773 4.340 -0.001 0.000 0.271 230 R C -0.296 176.015 176.300 0.018 0.000 1.021 230 R CA -1.194 54.920 56.100 0.023 0.000 0.893 230 R CB 1.589 31.895 30.300 0.010 0.000 1.244 230 R HN 0.097 nan 8.270 nan 0.000 0.464 231 E N 1.890 122.096 120.200 0.009 0.000 2.345 231 E HA 0.374 4.724 4.350 -0.001 0.000 0.259 231 E C -0.387 176.197 176.600 -0.027 0.000 1.117 231 E CA -0.488 55.901 56.400 -0.017 0.000 0.913 231 E CB 1.049 30.721 29.700 -0.046 0.000 1.057 231 E HN 0.679 nan 8.360 nan 0.000 0.432 232 A N 1.848 124.644 122.820 -0.041 0.000 2.483 232 A HA 0.207 4.527 4.320 -0.001 0.000 0.238 232 A C 0.575 178.134 177.584 -0.041 0.000 1.070 232 A CA 0.221 52.235 52.037 -0.039 0.000 0.770 232 A CB -0.184 18.788 19.000 -0.048 0.000 1.008 232 A HN 0.728 nan 8.150 nan 0.000 0.497 233 S N 1.304 116.986 115.700 -0.031 0.000 2.614 233 S HA 0.470 4.940 4.470 -0.001 0.000 0.265 233 S C 1.237 175.818 174.600 -0.033 0.000 1.303 233 S CA -0.151 58.032 58.200 -0.029 0.000 1.000 233 S CB 1.209 64.397 63.200 -0.020 0.000 0.935 233 S HN 1.629 nan 8.310 nan 0.000 0.551 234 A N 0.946 123.747 122.820 -0.032 0.000 1.972 234 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 234 A C 1.943 179.514 177.584 -0.022 0.000 1.169 234 A CA 1.570 53.588 52.037 -0.031 0.000 0.635 234 A CB -1.023 17.960 19.000 -0.028 0.000 0.810 234 A HN 0.876 nan 8.150 nan 0.000 0.446 235 E N 0.065 120.256 120.200 -0.016 0.000 2.106 235 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 235 E C 2.148 178.743 176.600 -0.008 0.000 0.984 235 E CA 1.398 57.792 56.400 -0.009 0.000 0.806 235 E CB -0.320 29.377 29.700 -0.005 0.000 0.750 235 E HN 0.755 nan 8.360 nan 0.000 0.458 236 Q N -0.135 119.656 119.800 -0.014 0.000 2.084 236 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 236 Q C 1.936 177.927 176.000 -0.014 0.000 0.978 236 Q CA 1.002 56.796 55.803 -0.014 0.000 0.844 236 Q CB -0.089 28.637 28.738 -0.019 0.000 0.898 236 Q HN 0.269 nan 8.270 nan 0.000 0.426 237 I N 0.713 121.270 120.570 -0.020 0.000 2.179 237 I HA -0.238 3.931 4.170 -0.001 0.000 0.242 237 I C 2.374 178.485 176.117 -0.011 0.000 1.088 237 I CA 1.424 62.712 61.300 -0.021 0.000 1.357 237 I CB -1.684 36.296 38.000 -0.034 0.000 1.051 237 I HN 0.135 nan 8.210 nan 0.000 0.409 238 A N 0.619 123.433 122.820 -0.010 0.000 1.940 238 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 238 A C 2.017 179.607 177.584 0.009 0.000 1.176 238 A CA 1.996 54.029 52.037 -0.006 0.000 0.631 238 A CB -0.682 18.315 19.000 -0.006 0.000 0.814 238 A HN 0.369 nan 8.150 nan 0.000 0.446 239 D N 0.025 120.434 120.400 0.015 0.000 2.133 239 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 239 D C 2.212 178.552 176.300 0.067 0.000 0.997 239 D CA 1.653 55.673 54.000 0.034 0.000 0.840 239 D CB -0.367 40.443 40.800 0.017 0.000 0.947 239 D HN 0.452 nan 8.370 nan 0.000 0.452 240 A N 0.418 123.271 122.820 0.055 0.000 1.930 240 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 240 A C 2.551 180.203 177.584 0.114 0.000 1.175 240 A CA 0.984 53.081 52.037 0.100 0.000 0.627 240 A CB -0.599 18.435 19.000 0.056 0.000 0.815 240 A HN 0.140 nan 8.150 nan 0.000 0.443 241 V N 0.757 120.697 119.914 0.044 0.000 2.287 241 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 241 V C 2.442 178.534 176.094 -0.003 0.000 1.053 241 V CA 1.831 64.131 62.300 0.000 0.000 1.027 241 V CB -0.726 31.076 31.823 -0.034 0.000 0.646 241 V HN 0.510 nan 8.190 nan 0.000 0.447 242 I N -0.339 120.245 120.570 0.024 0.000 2.163 242 I HA -0.254 3.916 4.170 -0.001 0.000 0.243 242 I C 2.392 178.554 176.117 0.075 0.000 1.085 242 I CA 1.947 63.267 61.300 0.034 0.000 1.347 242 I CB -1.208 36.826 38.000 0.055 0.000 1.044 242 I HN 0.397 nan 8.210 nan 0.000 0.408 243 F N 1.904 121.852 119.950 -0.004 0.000 2.091 243 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 243 F C 2.357 178.161 175.800 0.007 0.000 1.103 243 F CA 1.697 59.700 58.000 0.005 0.000 1.228 243 F CB -0.597 38.404 39.000 0.002 0.000 0.984 243 F HN -0.064 nan 8.300 nan 0.000 0.477 244 L N 0.088 121.183 121.223 -0.213 0.000 2.201 244 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 244 L C 2.345 179.073 176.870 -0.236 0.000 1.105 244 L CA 1.156 55.815 54.840 -0.303 0.000 0.775 244 L CB -0.655 41.343 42.059 -0.101 0.000 0.913 244 L HN 0.307 nan 8.230 nan 0.000 0.440 245 V N -4.110 115.713 119.914 -0.151 0.000 3.406 245 V HA 0.091 4.211 4.120 -0.001 0.000 0.263 245 V C 1.376 177.442 176.094 -0.046 0.000 1.172 245 V CA 0.202 62.448 62.300 -0.090 0.000 1.140 245 V CB -0.489 31.275 31.823 -0.098 0.000 0.784 245 V HN 0.376 nan 8.190 nan 0.000 0.467 246 S N 0.835 116.474 115.700 -0.101 0.000 2.624 246 S HA 0.502 4.972 4.470 -0.001 0.000 0.263 246 S C 1.489 176.045 174.600 -0.074 0.000 1.287 246 S CA 0.234 58.404 58.200 -0.051 0.000 0.990 246 S CB 0.944 64.126 63.200 -0.030 0.000 0.950 246 S HN 0.647 nan 8.310 nan 0.000 0.561 247 G N 0.291 109.078 108.800 -0.022 0.000 2.535 247 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.218 247 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.218 247 G C 1.097 175.986 174.900 -0.018 0.000 1.122 247 G CA 0.508 45.600 45.100 -0.014 0.000 0.769 247 G HN 0.699 nan 8.290 nan 0.000 0.549 248 S N -0.019 115.664 115.700 -0.029 0.000 2.603 248 S HA 0.350 4.820 4.470 -0.001 0.000 0.220 248 S C 1.670 176.216 174.600 -0.089 0.000 0.967 248 S CA 0.450 58.670 58.200 0.034 0.000 0.920 248 S CB 0.304 63.634 63.200 0.217 0.000 0.773 248 S HN 0.532 nan 8.310 nan 0.000 0.529 249 A N 0.275 122.927 122.820 -0.279 0.000 2.606 249 A HA 0.306 4.625 4.320 -0.001 0.000 0.290 249 A C 1.433 178.942 177.584 -0.125 0.000 1.174 249 A CA -0.350 51.468 52.037 -0.365 0.000 0.958 249 A CB 0.143 18.686 19.000 -0.761 0.000 1.194 249 A HN 0.180 nan 8.150 nan 0.000 0.526 250 Q N -1.284 118.499 119.800 -0.029 0.000 2.291 250 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 250 Q C 0.649 176.708 176.000 0.099 0.000 0.976 250 Q CA 1.270 57.090 55.803 0.027 0.000 0.875 250 Q CB -0.106 28.659 28.738 0.045 0.000 0.927 250 Q HN 0.842 nan 8.270 nan 0.000 0.450 251 Y N -0.101 120.186 120.300 -0.021 0.000 2.507 251 Y HA 0.262 4.812 4.550 -0.000 0.000 0.254 251 Y C 0.247 176.146 175.900 -0.002 0.000 1.171 251 Y CA -0.364 57.734 58.100 -0.003 0.000 1.238 251 Y CB 0.604 39.069 38.460 0.010 0.000 1.148 251 Y HN -0.120 nan 8.280 nan 0.000 0.525 252 I N 1.060 121.632 120.570 0.005 0.000 2.297 252 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 252 I C 0.066 176.136 176.117 -0.077 0.000 1.033 252 I CA -0.092 61.191 61.300 -0.028 0.000 1.253 252 I CB 1.101 39.099 38.000 -0.002 0.000 1.396 252 I HN -0.066 nan 8.210 nan 0.000 0.476 253 T N 3.642 118.138 114.554 -0.097 0.000 2.933 253 T HA 0.555 4.905 4.350 -0.001 0.000 0.305 253 T C 0.454 175.119 174.700 -0.058 0.000 1.092 253 T CA 0.334 62.387 62.100 -0.078 0.000 1.008 253 T CB 1.520 70.335 68.868 -0.088 0.000 1.102 253 T HN 0.926 nan 8.240 nan 0.000 0.469 254 G N 2.411 111.188 108.800 -0.040 0.000 2.143 254 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.249 254 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.249 254 G C 0.140 175.029 174.900 -0.017 0.000 0.981 254 G CA 0.379 45.463 45.100 -0.027 0.000 0.665 254 G HN 0.945 nan 8.290 nan 0.000 0.528 255 S N -0.263 115.430 115.700 -0.012 0.000 2.541 255 S HA 0.744 5.214 4.470 -0.001 0.000 0.283 255 S C 0.174 174.776 174.600 0.004 0.000 1.196 255 S CA -0.395 57.809 58.200 0.006 0.000 1.062 255 S CB 1.591 64.809 63.200 0.030 0.000 1.009 255 S HN 0.371 nan 8.310 nan 0.000 0.502 256 I N 3.144 123.717 120.570 0.005 0.000 2.410 256 I HA 0.376 4.546 4.170 -0.001 0.000 0.286 256 I C -0.793 175.329 176.117 0.009 0.000 1.009 256 I CA -0.389 60.910 61.300 -0.002 0.000 1.111 256 I CB 1.184 39.171 38.000 -0.020 0.000 1.262 256 I HN 0.455 nan 8.210 nan 0.000 0.443 257 I N 6.419 127.001 120.570 0.021 0.000 2.301 257 I HA 0.218 4.388 4.170 -0.001 0.000 0.292 257 I C 0.452 176.572 176.117 0.005 0.000 1.046 257 I CA -0.551 60.764 61.300 0.025 0.000 1.282 257 I CB 0.686 38.720 38.000 0.056 0.000 1.409 257 I HN 0.489 nan 8.210 nan 0.000 0.484 258 K N 5.091 125.489 120.400 -0.003 0.000 2.412 258 K HA 0.276 4.596 4.320 -0.001 0.000 0.281 258 K C -0.688 175.904 176.600 -0.013 0.000 1.027 258 K CA -0.045 56.235 56.287 -0.011 0.000 0.989 258 K CB 0.767 33.262 32.500 -0.009 0.000 0.935 258 K HN 0.413 nan 8.250 nan 0.000 0.475 259 V N 5.364 125.267 119.914 -0.019 0.000 2.313 259 V HA 0.096 4.215 4.120 -0.001 0.000 0.262 259 V C -0.440 175.639 176.094 -0.026 0.000 1.011 259 V CA -0.499 61.788 62.300 -0.022 0.000 0.858 259 V CB 0.664 32.474 31.823 -0.022 0.000 1.104 259 V HN 0.957 nan 8.190 nan 0.000 0.456 260 D N 1.468 121.856 120.400 -0.019 0.000 2.538 260 D HA 0.145 4.785 4.640 -0.001 0.000 0.241 260 D C 1.322 177.619 176.300 -0.005 0.000 1.297 260 D CA 0.412 54.403 54.000 -0.015 0.000 0.804 260 D CB 0.657 41.452 40.800 -0.008 0.000 1.122 260 D HN 0.607 nan 8.370 nan 0.000 0.519 261 G N 0.627 109.423 108.800 -0.008 0.000 2.233 261 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.270 261 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.270 261 G C 1.286 176.187 174.900 0.001 0.000 1.011 261 G CA 0.871 45.969 45.100 -0.004 0.000 0.762 261 G HN 1.471 nan 8.290 nan 0.000 0.511 262 G N -1.725 107.075 108.800 0.001 0.000 2.176 262 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.253 262 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.253 262 G C 1.188 176.094 174.900 0.010 0.000 0.979 262 G CA 1.100 46.202 45.100 0.004 0.000 0.641 262 G HN 1.629 nan 8.290 nan 0.000 0.530 263 L N 2.115 123.350 121.223 0.020 0.000 2.043 263 L HA -0.051 4.289 4.340 -0.001 0.000 0.212 263 L C 2.914 179.807 176.870 0.037 0.000 1.075 263 L CA 3.444 58.307 54.840 0.038 0.000 0.752 263 L CB -0.581 41.519 42.059 0.067 0.000 0.891 263 L HN 0.815 nan 8.230 nan 0.000 0.432 264 S N -1.341 114.379 115.700 0.033 0.000 2.469 264 S HA -0.127 4.343 4.470 -0.001 0.000 0.238 264 S C 1.802 176.421 174.600 0.031 0.000 0.998 264 S CA 1.240 59.462 58.200 0.035 0.000 0.957 264 S CB -0.830 62.386 63.200 0.027 0.000 0.764 264 S HN 0.549 nan 8.310 nan 0.000 0.514 265 L N 1.377 122.613 121.223 0.022 0.000 2.558 265 L HA 0.244 4.584 4.340 -0.001 0.000 0.225 265 L C -0.017 176.862 176.870 0.014 0.000 1.128 265 L CA -0.158 54.695 54.840 0.022 0.000 0.868 265 L CB -0.103 41.965 42.059 0.015 0.000 1.006 265 L HN 0.171 nan 8.230 nan 0.000 0.454 266 V N 0.631 120.540 119.914 -0.008 0.000 2.432 266 V HA 0.050 4.170 4.120 -0.001 0.000 0.271 266 V C 0.214 176.279 176.094 -0.049 0.000 1.046 266 V CA -0.796 61.460 62.300 -0.074 0.000 0.945 266 V CB 0.238 32.009 31.823 -0.087 0.000 0.992 266 V HN 0.367 nan 8.190 nan 0.000 0.471 267 H N 3.525 122.600 119.070 0.008 0.000 2.671 267 H HA 0.692 5.248 4.556 -0.001 0.000 0.372 267 H C 0.433 175.761 175.328 0.000 0.000 1.227 267 H CA 0.043 56.095 56.048 0.007 0.000 1.426 267 H CB 0.417 30.182 29.762 0.006 0.000 1.480 267 H HN 0.758 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.954 122.820 0.223 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.118 52.037 0.135 0.000 0.836 268 A CB 0.000 19.055 19.000 0.091 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486