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 3jq7_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF 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 0.000 176.537 176.600 -0.105 0.000 1.382 2 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 3 A N 4.646 127.389 122.820 -0.128 0.000 2.363 3 A HA 0.583 4.903 4.320 0.001 0.000 0.270 3 A C -2.251 175.196 177.584 -0.229 0.000 1.121 3 A CA -1.055 50.860 52.037 -0.203 0.000 0.800 3 A CB 0.183 19.054 19.000 -0.215 0.000 1.052 3 A HN 0.363 nan 8.150 nan 0.000 0.493 4 P HA 0.397 nan 4.420 nan 0.000 0.273 4 P C -0.477 176.731 177.300 -0.154 0.000 1.250 4 P CA -0.008 62.934 63.100 -0.264 0.000 0.793 4 P CB 0.957 32.391 31.700 -0.443 0.000 1.011 5 A N 0.104 122.939 122.820 0.025 0.000 2.435 5 A HA 0.756 5.077 4.320 0.001 0.000 0.304 5 A C -1.054 176.636 177.584 0.177 0.000 1.064 5 A CA -0.602 51.452 52.037 0.028 0.000 0.727 5 A CB 1.564 20.534 19.000 -0.051 0.000 1.284 5 A HN 0.603 nan 8.150 nan 0.000 0.415 6 A N 0.912 123.804 122.820 0.120 0.000 2.414 6 A HA 0.705 5.025 4.320 0.001 0.000 0.306 6 A C -1.060 176.576 177.584 0.086 0.000 1.054 6 A CA -0.471 51.595 52.037 0.048 0.000 0.724 6 A CB 1.445 20.347 19.000 -0.163 0.000 1.267 6 A HN 1.202 nan 8.150 nan 0.000 0.418 7 V N 2.250 122.213 119.914 0.082 0.000 2.394 7 V HA 0.450 4.570 4.120 0.001 0.000 0.282 7 V C -0.438 175.677 176.094 0.035 0.000 1.031 7 V CA -0.306 62.048 62.300 0.091 0.000 0.881 7 V CB 1.403 33.290 31.823 0.107 0.000 0.982 7 V HN 0.631 nan 8.190 nan 0.000 0.451 8 V N 4.463 124.414 119.914 0.063 0.000 2.378 8 V HA 0.395 4.515 4.120 0.001 0.000 0.288 8 V C 0.411 176.572 176.094 0.112 0.000 1.016 8 V CA -0.619 61.709 62.300 0.047 0.000 0.840 8 V CB 1.949 33.793 31.823 0.035 0.000 0.994 8 V HN 0.991 nan 8.190 nan 0.000 0.431 9 T N 0.889 115.491 114.554 0.081 0.000 2.913 9 T HA 0.513 4.864 4.350 0.001 0.000 0.297 9 T C 1.049 175.916 174.700 0.278 0.000 1.029 9 T CA 0.386 62.589 62.100 0.172 0.000 1.104 9 T CB 1.296 70.114 68.868 -0.084 0.000 0.964 9 T HN 1.952 nan 8.240 nan 0.000 0.532 10 G N 1.263 110.375 108.800 0.520 0.000 2.338 10 G HA2 -0.023 3.938 3.960 0.001 0.000 0.296 10 G HA3 -0.023 3.938 3.960 0.001 0.000 0.296 10 G C 0.637 175.626 174.900 0.147 0.000 1.040 10 G CA 0.000 45.252 45.100 0.254 0.000 1.004 10 G HN 1.563 nan 8.290 nan 0.000 0.509 11 A N -0.956 121.949 122.820 0.142 0.000 2.345 11 A HA 0.722 5.042 4.320 0.001 0.000 0.225 11 A C 2.294 179.909 177.584 0.053 0.000 1.243 11 A CA 1.242 53.332 52.037 0.088 0.000 0.875 11 A CB -0.043 19.014 19.000 0.096 0.000 0.929 11 A HN 1.713 nan 8.150 nan 0.000 0.502 12 A N -0.198 122.651 122.820 0.049 0.000 2.014 12 A HA 0.179 4.499 4.320 0.001 0.000 0.218 12 A C 1.050 178.627 177.584 -0.012 0.000 1.163 12 A CA 0.949 52.983 52.037 -0.006 0.000 0.652 12 A CB 0.077 19.052 19.000 -0.042 0.000 0.808 12 A HN 0.413 nan 8.150 nan 0.000 0.449 13 K N -2.405 118.000 120.400 0.008 0.000 2.509 13 K HA 0.569 4.890 4.320 0.001 0.000 0.266 13 K C -0.033 176.569 176.600 0.002 0.000 0.987 13 K CA -0.991 55.296 56.287 -0.000 0.000 0.868 13 K CB 2.119 34.621 32.500 0.003 0.000 1.421 13 K HN 0.254 nan 8.250 nan 0.000 0.444 14 R N -0.356 120.140 120.500 -0.007 0.000 3.910 14 R HA -0.319 4.021 4.340 0.001 0.000 0.415 14 R C 1.491 177.783 176.300 -0.014 0.000 0.241 14 R CA 1.672 57.764 56.100 -0.014 0.000 1.327 14 R CB -1.495 28.795 30.300 -0.017 0.000 1.012 14 R HN 0.619 nan 8.270 nan 0.000 0.557 15 I N 0.311 120.870 120.570 -0.019 0.000 2.286 15 I HA -0.143 4.027 4.170 0.001 0.000 0.245 15 I C 2.498 178.611 176.117 -0.007 0.000 1.104 15 I CA 1.743 63.032 61.300 -0.020 0.000 1.397 15 I CB -0.548 37.432 38.000 -0.034 0.000 1.072 15 I HN 0.751 nan 8.210 nan 0.000 0.417 16 G N 0.563 109.366 108.800 0.006 0.000 2.442 16 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 16 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 16 G C 1.776 176.686 174.900 0.017 0.000 1.141 16 G CA 0.644 45.756 45.100 0.019 0.000 0.763 16 G HN 0.277 nan 8.290 nan 0.000 0.554 17 R N 0.539 121.047 120.500 0.012 0.000 2.081 17 R HA 0.017 4.357 4.340 0.001 0.000 0.235 17 R C 2.847 179.147 176.300 0.000 0.000 1.131 17 R CA 1.491 57.594 56.100 0.005 0.000 0.960 17 R CB -0.410 29.888 30.300 -0.004 0.000 0.856 17 R HN 0.274 nan 8.270 nan 0.000 0.436 18 A N 0.992 123.810 122.820 -0.003 0.000 1.933 18 A HA -0.132 4.188 4.320 0.001 0.000 0.218 18 A C 2.143 179.727 177.584 -0.000 0.000 1.175 18 A CA 1.349 53.385 52.037 -0.002 0.000 0.628 18 A CB -0.444 18.552 19.000 -0.006 0.000 0.814 18 A HN 0.374 nan 8.150 nan 0.000 0.444 19 I N -0.399 120.168 120.570 -0.006 0.000 2.202 19 I HA -0.261 3.909 4.170 0.001 0.000 0.242 19 I C 2.999 179.107 176.117 -0.014 0.000 1.091 19 I CA 1.016 62.307 61.300 -0.016 0.000 1.368 19 I CB -0.355 37.630 38.000 -0.025 0.000 1.058 19 I HN 0.354 nan 8.210 nan 0.000 0.410 20 A N 0.412 123.232 122.820 0.000 0.000 1.883 20 A HA -0.172 4.148 4.320 0.001 0.000 0.217 20 A C 2.443 180.051 177.584 0.039 0.000 1.186 20 A CA 1.891 53.937 52.037 0.015 0.000 0.624 20 A CB -1.037 17.977 19.000 0.023 0.000 0.822 20 A HN 0.239 nan 8.150 nan 0.000 0.444 21 V N 0.202 120.132 119.914 0.027 0.000 2.295 21 V HA -0.280 3.840 4.120 0.001 0.000 0.246 21 V C 2.533 178.675 176.094 0.081 0.000 1.049 21 V CA 2.371 64.698 62.300 0.045 0.000 1.024 21 V CB -0.619 31.215 31.823 0.018 0.000 0.648 21 V HN 0.520 nan 8.190 nan 0.000 0.447 22 K N -0.472 119.957 120.400 0.049 0.000 2.057 22 K HA -0.101 4.220 4.320 0.001 0.000 0.207 22 K C 2.148 178.785 176.600 0.062 0.000 1.049 22 K CA 1.275 57.592 56.287 0.049 0.000 0.931 22 K CB -0.331 32.184 32.500 0.026 0.000 0.714 22 K HN 0.368 nan 8.250 nan 0.000 0.440 23 L N 0.248 121.489 121.223 0.031 0.000 2.012 23 L HA -0.254 4.086 4.340 0.001 0.000 0.210 23 L C 2.760 179.732 176.870 0.170 0.000 1.073 23 L CA 1.387 56.234 54.840 0.012 0.000 0.748 23 L CB -0.666 41.292 42.059 -0.169 0.000 0.891 23 L HN 0.399 nan 8.230 nan 0.000 0.431 24 H N 0.335 119.438 119.070 0.056 0.000 2.353 24 H HA -0.181 4.376 4.556 0.001 0.000 0.300 24 H C 2.181 177.538 175.328 0.050 0.000 1.090 24 H CA 1.862 57.943 56.048 0.055 0.000 1.327 24 H CB 0.211 29.988 29.762 0.025 0.000 1.383 24 H HN 0.450 nan 8.280 nan 0.000 0.508 25 Q N -0.537 119.340 119.800 0.127 0.000 2.226 25 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 25 Q C 1.968 177.980 176.000 0.020 0.000 0.975 25 Q CA 1.702 57.542 55.803 0.062 0.000 0.866 25 Q CB 0.185 28.970 28.738 0.078 0.000 0.915 25 Q HN 0.383 nan 8.270 nan 0.000 0.440 26 T N -1.278 113.312 114.554 0.059 0.000 3.085 26 T HA 0.069 4.419 4.350 0.001 0.000 0.263 26 T C 1.111 175.813 174.700 0.003 0.000 1.127 26 T CA 0.954 63.097 62.100 0.071 0.000 1.103 26 T CB 0.256 69.228 68.868 0.172 0.000 0.921 26 T HN 0.593 nan 8.240 nan 0.000 0.510 27 G N -0.087 108.678 108.800 -0.059 0.000 2.205 27 G HA2 -0.162 3.798 3.960 0.001 0.000 0.180 27 G HA3 -0.162 3.798 3.960 0.001 0.000 0.180 27 G C -0.151 174.594 174.900 -0.257 0.000 1.004 27 G CA -0.799 44.186 45.100 -0.191 0.000 0.670 27 G HN 0.466 nan 8.290 nan 0.000 0.496 28 Y N 1.552 121.739 120.300 -0.189 0.000 2.309 28 Y HA 0.607 5.158 4.550 0.001 0.000 0.327 28 Y C 1.453 177.205 175.900 -0.248 0.000 1.172 28 Y CA -0.261 57.727 58.100 -0.186 0.000 1.280 28 Y CB 0.616 39.011 38.460 -0.109 0.000 1.234 28 Y HN 0.079 nan 8.280 nan 0.000 0.512 29 R N 1.860 122.228 120.500 -0.221 0.000 2.441 29 R HA 0.528 4.868 4.340 0.001 0.000 0.284 29 R C -0.993 175.101 176.300 -0.343 0.000 1.070 29 R CA -0.724 55.072 56.100 -0.506 0.000 1.047 29 R CB 0.772 30.291 30.300 -1.302 0.000 1.016 29 R HN 0.516 nan 8.270 nan 0.000 0.477 30 V N -0.763 119.090 119.914 -0.100 0.000 2.735 30 V HA 0.522 4.643 4.120 0.001 0.000 0.310 30 V C -0.351 175.953 176.094 0.351 0.000 1.061 30 V CA -1.015 61.367 62.300 0.137 0.000 0.913 30 V CB 2.100 33.999 31.823 0.127 0.000 1.005 30 V HN 0.393 nan 8.190 nan 0.000 0.428 31 V N 5.467 125.573 119.914 0.321 0.000 2.364 31 V HA 0.438 4.559 4.120 0.001 0.000 0.272 31 V C 0.114 176.328 176.094 0.199 0.000 1.036 31 V CA -0.170 62.292 62.300 0.270 0.000 0.880 31 V CB 1.160 33.121 31.823 0.230 0.000 0.991 31 V HN 0.793 nan 8.190 nan 0.000 0.460 32 I N 5.945 126.628 120.570 0.187 0.000 2.269 32 I HA 0.223 4.393 4.170 0.001 0.000 0.293 32 I C 0.594 176.848 176.117 0.228 0.000 1.106 32 I CA -0.081 61.322 61.300 0.172 0.000 1.248 32 I CB 0.034 38.108 38.000 0.123 0.000 1.444 32 I HN 0.654 nan 8.210 nan 0.000 0.497 33 H N 7.957 127.112 119.070 0.142 0.000 2.652 33 H HA 0.290 4.846 4.556 0.001 0.000 0.349 33 H C -1.388 174.063 175.328 0.205 0.000 1.099 33 H CA -0.015 56.105 56.048 0.119 0.000 1.417 33 H CB 1.054 30.845 29.762 0.050 0.000 1.457 33 H HN 0.570 nan 8.280 nan 0.000 0.568 34 Y N 1.783 121.527 120.300 -0.927 0.000 2.670 34 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 34 Y C 0.084 175.679 175.900 -0.509 0.000 1.185 34 Y CA -0.910 56.824 58.100 -0.610 0.000 1.053 34 Y CB 1.129 39.460 38.460 -0.216 0.000 1.298 34 Y HN 0.702 nan 8.280 nan 0.000 0.459 35 H N -0.092 118.876 119.070 -0.170 0.000 2.302 35 H HA 0.282 4.838 4.556 0.001 0.000 0.252 35 H C 0.094 175.481 175.328 0.097 0.000 1.017 35 H CA 0.356 56.350 56.048 -0.090 0.000 1.404 35 H CB 0.633 30.416 29.762 0.035 0.000 1.394 35 H HN 0.710 nan 8.280 nan 0.000 0.560 36 N N 0.438 119.100 118.700 -0.063 0.000 2.368 36 N HA 0.032 4.772 4.740 0.001 0.000 0.178 36 N C 0.044 175.583 175.510 0.048 0.000 1.076 36 N CA 0.256 53.247 53.050 -0.099 0.000 0.889 36 N CB 0.713 39.077 38.487 -0.206 0.000 1.040 36 N HN 0.050 nan 8.380 nan 0.000 0.463 37 S N 1.294 117.048 115.700 0.089 0.000 4.120 37 S HA 0.326 4.797 4.470 0.001 0.000 0.196 37 S C 1.364 175.771 174.600 -0.321 0.000 1.447 37 S CA -0.354 57.810 58.200 -0.061 0.000 0.939 37 S CB 0.337 63.513 63.200 -0.041 0.000 1.496 37 S HN 0.307 nan 8.310 nan 0.000 0.460 38 A N 2.231 124.853 122.820 -0.331 0.000 1.877 38 A HA -0.154 4.167 4.320 0.001 0.000 0.216 38 A C 2.041 179.367 177.584 -0.431 0.000 1.186 38 A CA 1.237 52.913 52.037 -0.602 0.000 0.620 38 A CB -0.337 18.569 19.000 -0.156 0.000 0.822 38 A HN 0.619 nan 8.150 nan 0.000 0.443 39 E N -0.281 119.781 120.200 -0.230 0.000 2.051 39 E HA -0.138 4.213 4.350 0.001 0.000 0.192 39 E C 2.360 178.860 176.600 -0.166 0.000 0.991 39 E CA 1.018 57.323 56.400 -0.159 0.000 0.799 39 E CB -0.326 29.315 29.700 -0.098 0.000 0.748 39 E HN 0.611 nan 8.360 nan 0.000 0.449 40 A N 1.594 124.313 122.820 -0.167 0.000 1.902 40 A HA -0.136 4.184 4.320 0.001 0.000 0.217 40 A C 2.404 179.889 177.584 -0.164 0.000 1.181 40 A CA 1.773 53.730 52.037 -0.134 0.000 0.623 40 A CB -0.683 18.256 19.000 -0.101 0.000 0.818 40 A HN 0.297 nan 8.150 nan 0.000 0.443 41 A N -0.549 122.102 122.820 -0.282 0.000 1.858 41 A HA -0.043 4.278 4.320 0.001 0.000 0.216 41 A C 2.239 179.709 177.584 -0.191 0.000 1.190 41 A CA 1.929 53.797 52.037 -0.281 0.000 0.617 41 A CB -1.086 17.544 19.000 -0.616 0.000 0.827 41 A HN 0.433 nan 8.150 nan 0.000 0.443 42 V N -0.352 119.428 119.914 -0.223 0.000 2.407 42 V HA -0.215 3.906 4.120 0.001 0.000 0.248 42 V C 2.804 178.848 176.094 -0.083 0.000 1.055 42 V CA 2.273 64.501 62.300 -0.120 0.000 1.049 42 V CB -0.783 30.974 31.823 -0.110 0.000 0.662 42 V HN 0.668 nan 8.190 nan 0.000 0.455 43 S N -0.233 115.411 115.700 -0.093 0.000 2.359 43 S HA -0.222 4.249 4.470 0.001 0.000 0.224 43 S C 1.949 176.513 174.600 -0.061 0.000 1.035 43 S CA 2.146 60.305 58.200 -0.068 0.000 1.018 43 S CB -0.351 62.808 63.200 -0.069 0.000 0.876 43 S HN 0.434 nan 8.310 nan 0.000 0.448 44 L N 1.905 123.087 121.223 -0.068 0.000 1.994 44 L HA 0.070 4.410 4.340 0.001 0.000 0.208 44 L C 2.550 179.379 176.870 -0.069 0.000 1.071 44 L CA 2.298 57.099 54.840 -0.064 0.000 0.745 44 L CB -1.337 40.689 42.059 -0.055 0.000 0.892 44 L HN 0.318 nan 8.230 nan 0.000 0.431 45 A N -0.720 122.071 122.820 -0.048 0.000 1.917 45 A HA -0.276 4.044 4.320 0.001 0.000 0.219 45 A C 1.971 179.535 177.584 -0.034 0.000 1.182 45 A CA 2.116 54.136 52.037 -0.028 0.000 0.633 45 A CB -1.001 18.006 19.000 0.011 0.000 0.819 45 A HN 0.581 nan 8.150 nan 0.000 0.448 46 D N -0.446 119.934 120.400 -0.033 0.000 2.092 46 D HA -0.139 4.501 4.640 0.001 0.000 0.193 46 D C 1.949 178.228 176.300 -0.034 0.000 0.994 46 D CA 1.469 55.454 54.000 -0.026 0.000 0.828 46 D CB -0.491 40.294 40.800 -0.026 0.000 0.963 46 D HN 0.624 nan 8.370 nan 0.000 0.450 47 E N 0.036 120.207 120.200 -0.049 0.000 2.049 47 E HA -0.177 4.174 4.350 0.001 0.000 0.198 47 E C 2.348 178.899 176.600 -0.082 0.000 1.007 47 E CA 0.742 57.109 56.400 -0.054 0.000 0.809 47 E CB -0.151 29.513 29.700 -0.060 0.000 0.749 47 E HN 0.270 nan 8.360 nan 0.000 0.450 48 L N 0.883 122.010 121.223 -0.160 0.000 2.056 48 L HA -0.166 4.174 4.340 0.001 0.000 0.207 48 L C 2.160 178.951 176.870 -0.130 0.000 1.078 48 L CA 0.710 55.341 54.840 -0.347 0.000 0.749 48 L CB -0.456 41.211 42.059 -0.653 0.000 0.901 48 L HN 0.131 nan 8.230 nan 0.000 0.433 49 N N 0.383 119.060 118.700 -0.037 0.000 2.309 49 N HA -0.136 4.605 4.740 0.001 0.000 0.182 49 N C 1.727 177.266 175.510 0.048 0.000 1.018 49 N CA 0.976 54.054 53.050 0.046 0.000 0.876 49 N CB -0.011 38.505 38.487 0.048 0.000 0.972 49 N HN 0.367 nan 8.380 nan 0.000 0.434 50 K N 0.723 121.137 120.400 0.023 0.000 2.057 50 K HA -0.159 4.162 4.320 0.001 0.000 0.207 50 K C 1.816 178.441 176.600 0.042 0.000 1.049 50 K CA 1.033 57.335 56.287 0.025 0.000 0.931 50 K CB 0.015 32.521 32.500 0.010 0.000 0.714 50 K HN 0.055 nan 8.250 nan 0.000 0.440 51 E N 0.967 121.203 120.200 0.059 0.000 2.047 51 E HA -0.076 4.274 4.350 0.001 0.000 0.191 51 E C -0.190 176.477 176.600 0.111 0.000 0.987 51 E CA 1.213 57.670 56.400 0.096 0.000 0.799 51 E CB 0.353 30.142 29.700 0.148 0.000 0.752 51 E HN 0.066 nan 8.360 nan 0.000 0.449 52 R N 0.195 120.786 120.500 0.151 0.000 2.515 52 R HA 0.323 4.663 4.340 0.001 0.000 0.291 52 R C -0.880 175.484 176.300 0.107 0.000 1.046 52 R CA -0.272 55.890 56.100 0.103 0.000 0.914 52 R CB 1.920 32.257 30.300 0.063 0.000 1.191 52 R HN 0.061 nan 8.270 nan 0.000 0.435 53 S N 2.407 118.150 115.700 0.073 0.000 2.563 53 S HA -0.007 4.463 4.470 0.001 0.000 0.284 53 S C 0.536 175.194 174.600 0.097 0.000 1.331 53 S CA -0.566 57.678 58.200 0.074 0.000 1.047 53 S CB 0.237 63.468 63.200 0.053 0.000 0.859 53 S HN 0.764 nan 8.310 nan 0.000 0.514 54 N N 0.169 118.937 118.700 0.113 0.000 2.714 54 N HA -0.158 4.583 4.740 0.001 0.000 0.252 54 N C 0.524 176.181 175.510 0.245 0.000 1.014 54 N CA 1.293 54.440 53.050 0.161 0.000 0.735 54 N CB -1.977 36.589 38.487 0.132 0.000 0.924 54 N HN 1.037 nan 8.380 nan 0.000 0.540 55 T N -4.616 110.082 114.554 0.239 0.000 3.043 55 T HA 0.591 4.942 4.350 0.001 0.000 0.272 55 T C 0.356 175.217 174.700 0.268 0.000 0.990 55 T CA 0.363 62.586 62.100 0.205 0.000 0.897 55 T CB 0.886 69.880 68.868 0.210 0.000 1.111 55 T HN 0.522 nan 8.240 nan 0.000 0.529 56 A N 1.215 124.240 122.820 0.341 0.000 2.488 56 A HA 0.801 5.122 4.320 0.001 0.000 0.298 56 A C -0.773 176.972 177.584 0.268 0.000 1.044 56 A CA -0.717 51.505 52.037 0.308 0.000 0.693 56 A CB 1.806 20.865 19.000 0.098 0.000 1.272 56 A HN 1.003 nan 8.150 nan 0.000 0.402 57 V N 0.268 120.335 119.914 0.256 0.000 3.078 57 V HA 0.936 5.056 4.120 0.001 0.000 0.311 57 V C 0.153 176.329 176.094 0.137 0.000 1.138 57 V CA -0.332 62.045 62.300 0.127 0.000 1.007 57 V CB 0.984 32.815 31.823 0.012 0.000 1.045 57 V HN 1.793 nan 8.190 nan 0.000 0.432 61 A N 3.067 125.822 122.820 -0.108 0.000 2.532 61 A HA 0.497 4.817 4.320 0.001 0.000 0.296 61 A C -1.656 176.003 177.584 0.125 0.000 1.058 61 A CA -0.626 51.464 52.037 0.089 0.000 0.729 61 A CB 1.549 20.629 19.000 0.132 0.000 1.285 61 A HN 0.569 nan 8.150 nan 0.000 0.396 62 D N 1.923 122.319 120.400 -0.006 0.000 2.312 62 D HA 0.403 5.043 4.640 0.001 0.000 0.252 62 D C 0.360 176.567 176.300 -0.154 0.000 1.150 62 D CA -0.051 53.789 54.000 -0.267 0.000 0.870 62 D CB 0.813 41.514 40.800 -0.164 0.000 1.153 62 D HN 0.393 nan 8.370 nan 0.000 0.457 63 L N 2.889 124.002 121.223 -0.183 0.000 2.741 63 L HA 0.146 4.486 4.340 0.001 0.000 0.237 63 L C 0.709 177.540 176.870 -0.064 0.000 1.178 63 L CA -0.169 54.614 54.840 -0.095 0.000 0.973 63 L CB 0.014 42.025 42.059 -0.081 0.000 1.255 63 L HN 0.286 nan 8.230 nan 0.000 0.498 64 T N 0.678 115.186 114.554 -0.077 0.000 2.940 64 T HA -0.037 4.314 4.350 0.001 0.000 0.309 64 T C 0.472 175.167 174.700 -0.008 0.000 1.056 64 T CA -0.036 62.050 62.100 -0.024 0.000 1.137 64 T CB 0.439 69.301 68.868 -0.010 0.000 0.976 64 T HN 0.129 nan 8.240 nan 0.000 0.547 65 N N 2.143 120.847 118.700 0.006 0.000 2.412 65 N HA 0.203 4.943 4.740 0.001 0.000 0.258 65 N C -0.298 175.219 175.510 0.011 0.000 1.236 65 N CA 0.391 53.448 53.050 0.011 0.000 0.882 65 N CB 0.235 38.729 38.487 0.012 0.000 1.066 65 N HN 0.800 nan 8.380 nan 0.000 0.465 66 S N 1.431 117.139 115.700 0.012 0.000 2.655 66 S HA 0.278 4.748 4.470 0.001 0.000 0.266 66 S C 0.154 174.762 174.600 0.013 0.000 1.149 66 S CA -0.972 57.235 58.200 0.012 0.000 0.818 66 S CB 0.280 63.486 63.200 0.011 0.000 1.130 66 S HN 0.590 nan 8.310 nan 0.000 0.476 67 N N -0.170 118.537 118.700 0.012 0.000 2.520 67 N HA -0.021 4.720 4.740 0.001 0.000 0.185 67 N C 1.438 176.955 175.510 0.012 0.000 1.068 67 N CA 1.150 54.208 53.050 0.013 0.000 0.911 67 N CB -0.169 38.324 38.487 0.010 0.000 0.961 67 N HN 0.605 nan 8.380 nan 0.000 0.446 68 V N -1.895 118.025 119.914 0.010 0.000 3.621 68 V HA 0.177 4.297 4.120 0.001 0.000 0.285 68 V C 1.628 177.725 176.094 0.005 0.000 1.346 68 V CA 0.015 62.319 62.300 0.007 0.000 1.104 68 V CB -0.211 31.616 31.823 0.006 0.000 0.913 68 V HN 0.073 nan 8.190 nan 0.000 0.432 69 L N 1.691 122.918 121.223 0.007 0.000 2.042 69 L HA 0.087 4.428 4.340 0.001 0.000 0.210 69 L C -0.087 176.785 176.870 0.003 0.000 1.076 69 L CA 2.455 57.297 54.840 0.003 0.000 0.749 69 L CB -1.528 40.537 42.059 0.009 0.000 0.893 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 P HA -0.175 nan 4.420 nan 0.000 0.215 70 P C 1.598 178.893 177.300 -0.009 0.000 1.153 70 P CA 2.070 65.173 63.100 0.005 0.000 0.853 70 P CB -0.206 31.504 31.700 0.017 0.000 0.788 71 A N -0.677 122.139 122.820 -0.006 0.000 1.902 71 A HA -0.193 4.127 4.320 0.001 0.000 0.217 71 A C 2.366 179.944 177.584 -0.010 0.000 1.181 71 A CA 2.287 54.319 52.037 -0.009 0.000 0.623 71 A CB -1.578 17.419 19.000 -0.005 0.000 0.818 71 A HN 0.130 nan 8.150 nan 0.000 0.443 72 S N -0.940 114.755 115.700 -0.009 0.000 2.368 72 S HA -0.194 4.277 4.470 0.001 0.000 0.225 72 S C 1.935 176.524 174.600 -0.020 0.000 1.030 72 S CA 1.436 59.629 58.200 -0.011 0.000 0.999 72 S CB -0.676 62.516 63.200 -0.014 0.000 0.844 72 S HN 0.723 nan 8.310 nan 0.000 0.459 73 C N 1.293 120.576 119.300 -0.028 0.000 2.446 73 C HA -0.012 4.449 4.460 0.001 0.000 0.277 73 C C 2.683 177.662 174.990 -0.018 0.000 1.275 73 C CA 0.484 59.480 59.018 -0.037 0.000 1.727 73 C CB -1.138 26.576 27.740 -0.044 0.000 2.010 73 C HN 0.681 nan 8.230 nan 0.000 0.486 74 E N 1.106 121.295 120.200 -0.019 0.000 2.085 74 E HA -0.277 4.074 4.350 0.001 0.000 0.194 74 E C 2.040 178.641 176.600 0.002 0.000 0.994 74 E CA 1.626 58.017 56.400 -0.016 0.000 0.801 74 E CB -0.107 29.576 29.700 -0.029 0.000 0.743 74 E HN 0.592 nan 8.360 nan 0.000 0.453 75 E N 0.769 120.970 120.200 0.002 0.000 2.077 75 E HA -0.177 4.174 4.350 0.001 0.000 0.193 75 E C 1.888 178.508 176.600 0.033 0.000 0.989 75 E CA 1.412 57.820 56.400 0.013 0.000 0.800 75 E CB -0.318 29.386 29.700 0.007 0.000 0.746 75 E HN 0.411 nan 8.360 nan 0.000 0.452 76 I N 0.401 120.989 120.570 0.030 0.000 2.118 76 I HA -0.294 3.877 4.170 0.001 0.000 0.241 76 I C 2.035 178.207 176.117 0.091 0.000 1.070 76 I CA 0.862 62.191 61.300 0.048 0.000 1.327 76 I CB -0.385 37.616 38.000 0.001 0.000 1.034 76 I HN 0.207 nan 8.210 nan 0.000 0.405 77 I N 0.834 121.468 120.570 0.106 0.000 2.142 77 I HA -0.278 3.892 4.170 0.001 0.000 0.240 77 I C 2.248 178.523 176.117 0.264 0.000 1.078 77 I CA 1.641 63.059 61.300 0.196 0.000 1.343 77 I CB -1.811 36.304 38.000 0.192 0.000 1.046 77 I HN 0.314 nan 8.210 nan 0.000 0.405 78 N N 1.046 119.841 118.700 0.157 0.000 2.137 78 N HA -0.160 4.580 4.740 0.001 0.000 0.190 78 N C 2.018 177.613 175.510 0.142 0.000 1.017 78 N CA 1.551 54.682 53.050 0.134 0.000 0.859 78 N CB -0.439 38.068 38.487 0.034 0.000 1.002 78 N HN 0.266 nan 8.380 nan 0.000 0.428 79 S N -0.204 115.552 115.700 0.092 0.000 2.382 79 S HA -0.121 4.349 4.470 0.001 0.000 0.228 79 S C 2.228 176.828 174.600 -0.000 0.000 1.027 79 S CA 0.734 58.955 58.200 0.035 0.000 0.991 79 S CB -0.488 62.731 63.200 0.031 0.000 0.823 79 S HN 0.544 nan 8.310 nan 0.000 0.469 80 C N 0.807 120.152 119.300 0.074 0.000 2.429 80 C HA -0.040 4.421 4.460 0.001 0.000 0.277 80 C C 2.232 177.208 174.990 -0.024 0.000 1.262 80 C CA 0.523 59.573 59.018 0.054 0.000 1.733 80 C CB -1.635 26.168 27.740 0.106 0.000 2.010 80 C HN 0.583 nan 8.230 nan 0.000 0.483 81 F N 0.662 120.624 119.950 0.021 0.000 2.186 81 F HA -0.020 4.508 4.527 0.000 0.000 0.299 81 F C 2.681 178.460 175.800 -0.034 0.000 1.090 81 F CA 1.799 59.804 58.000 0.008 0.000 1.307 81 F CB -0.464 38.528 39.000 -0.013 0.000 1.019 81 F HN 0.132 nan 8.300 nan 0.000 0.489 82 R N -0.094 120.466 120.500 0.101 0.000 2.075 82 R HA -0.097 4.244 4.340 0.001 0.000 0.232 82 R C 2.354 178.593 176.300 -0.102 0.000 1.126 82 R CA 1.266 57.371 56.100 0.007 0.000 0.963 82 R CB -0.471 29.823 30.300 -0.011 0.000 0.858 82 R HN 0.253 nan 8.270 nan 0.000 0.435 83 A N -0.738 121.913 122.820 -0.282 0.000 1.897 83 A HA -0.035 4.285 4.320 0.001 0.000 0.215 83 A C 1.527 178.793 177.584 -0.531 0.000 1.181 83 A CA 1.021 52.700 52.037 -0.596 0.000 0.620 83 A CB -0.154 18.147 19.000 -1.165 0.000 0.821 83 A HN 0.380 nan 8.150 nan 0.000 0.443 84 F N -2.284 117.665 119.950 -0.001 0.000 2.784 84 F HA 0.375 4.902 4.527 0.000 0.000 0.323 84 F C 1.745 177.516 175.800 -0.048 0.000 1.085 84 F CA 0.324 58.307 58.000 -0.029 0.000 1.196 84 F CB 0.731 39.701 39.000 -0.050 0.000 1.053 84 F HN 0.361 nan 8.300 nan 0.000 0.578 85 G N 2.094 110.954 108.800 0.101 0.000 2.162 85 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 85 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 85 G C 0.170 175.084 174.900 0.022 0.000 0.976 85 G CA 0.450 45.612 45.100 0.105 0.000 0.655 85 G HN 0.526 nan 8.290 nan 0.000 0.533 86 R N -2.329 118.014 120.500 -0.262 0.000 2.728 86 R HA 0.683 5.024 4.340 0.001 0.000 0.274 86 R C -1.488 174.306 176.300 -0.844 0.000 1.030 86 R CA -0.452 55.322 56.100 -0.545 0.000 0.876 86 R CB 0.989 31.185 30.300 -0.174 0.000 1.259 86 R HN 0.722 nan 8.270 nan 0.000 0.468 87 C N 1.756 120.570 119.300 -0.809 0.000 2.781 87 C HA 0.384 4.845 4.460 0.001 0.000 0.348 87 C C -0.377 174.582 174.990 -0.051 0.000 1.051 87 C CA -0.340 58.448 59.018 -0.383 0.000 1.347 87 C CB 0.370 27.859 27.740 -0.418 0.000 1.846 87 C HN 1.027 nan 8.230 nan 0.000 0.473 88 D N 2.112 122.592 120.400 0.134 0.000 2.324 88 D HA 0.195 4.835 4.640 0.001 0.000 0.212 88 D C 0.112 176.655 176.300 0.405 0.000 0.984 88 D CA 0.762 54.916 54.000 0.255 0.000 0.885 88 D CB 0.512 41.437 40.800 0.208 0.000 0.996 88 D HN 0.375 nan 8.370 nan 0.000 0.505 89 V N 1.272 121.368 119.914 0.303 0.000 2.638 89 V HA 0.401 4.522 4.120 0.001 0.000 0.306 89 V C -1.441 174.627 176.094 -0.043 0.000 1.052 89 V CA -0.993 61.335 62.300 0.047 0.000 0.885 89 V CB 2.537 34.286 31.823 -0.123 0.000 0.999 89 V HN -0.033 nan 8.190 nan 0.000 0.424 90 L N 6.388 127.416 121.223 -0.325 0.000 2.333 90 L HA 0.777 5.117 4.340 0.001 0.000 0.280 90 L C -0.824 175.907 176.870 -0.231 0.000 1.004 90 L CA -0.106 54.563 54.840 -0.286 0.000 0.820 90 L CB 1.877 43.633 42.059 -0.506 0.000 1.247 90 L HN 0.420 nan 8.230 nan 0.000 0.416 91 V N 5.118 124.949 119.914 -0.139 0.000 2.357 91 V HA 0.470 4.591 4.120 0.001 0.000 0.284 91 V C -0.247 175.799 176.094 -0.080 0.000 1.018 91 V CA -0.696 61.537 62.300 -0.112 0.000 0.841 91 V CB 1.285 33.054 31.823 -0.089 0.000 0.991 91 V HN 0.722 nan 8.190 nan 0.000 0.437 92 N N 4.014 122.664 118.700 -0.083 0.000 2.645 92 N HA 0.163 4.903 4.740 0.001 0.000 0.233 92 N C 0.601 176.091 175.510 -0.034 0.000 1.058 92 N CA 0.049 53.063 53.050 -0.061 0.000 0.942 92 N CB 1.116 39.563 38.487 -0.066 0.000 1.210 92 N HN 0.797 nan 8.380 nan 0.000 0.512 93 N N 1.312 120.006 118.700 -0.009 0.000 2.516 93 N HA 0.078 4.819 4.740 0.001 0.000 0.197 93 N C 0.196 175.731 175.510 0.041 0.000 1.064 93 N CA -0.159 52.898 53.050 0.011 0.000 0.866 93 N CB 0.312 38.810 38.487 0.018 0.000 1.255 93 N HN 0.380 nan 8.380 nan 0.000 0.447 94 A N 0.289 123.149 122.820 0.066 0.000 2.540 94 A HA 0.415 4.736 4.320 0.001 0.000 0.239 94 A C 0.008 177.647 177.584 0.091 0.000 1.061 94 A CA 0.466 52.569 52.037 0.109 0.000 0.758 94 A CB -0.102 18.994 19.000 0.160 0.000 0.991 94 A HN 0.308 nan 8.150 nan 0.000 0.502 95 S N 0.926 116.698 115.700 0.120 0.000 2.590 95 S HA 0.557 5.027 4.470 0.001 0.000 0.286 95 S C -0.529 174.184 174.600 0.188 0.000 1.147 95 S CA 0.035 58.321 58.200 0.144 0.000 0.963 95 S CB 0.572 63.863 63.200 0.152 0.000 1.124 95 S HN 2.045 nan 8.310 nan 0.000 0.458 96 A N 3.596 126.530 122.820 0.190 0.000 2.340 96 A HA 0.825 5.145 4.320 0.001 0.000 0.268 96 A C -0.700 177.025 177.584 0.234 0.000 1.100 96 A CA -0.360 51.799 52.037 0.205 0.000 0.803 96 A CB 0.197 19.288 19.000 0.151 0.000 1.043 96 A HN 1.441 nan 8.150 nan 0.000 0.488 97 F N 3.129 123.072 119.950 -0.012 0.000 2.787 97 F HA 0.574 5.101 4.527 -0.000 0.000 0.340 97 F C -1.523 174.303 175.800 0.043 0.000 1.232 97 F CA -0.511 57.416 58.000 -0.121 0.000 1.051 97 F CB 1.122 39.998 39.000 -0.208 0.000 1.330 97 F HN 0.779 nan 8.300 nan 0.000 0.522 98 Y N 3.870 123.927 120.300 -0.404 0.000 2.662 98 Y HA 0.651 5.202 4.550 0.001 0.000 0.334 98 Y C -3.261 172.076 175.900 -0.938 0.000 1.185 98 Y CA -2.937 54.855 58.100 -0.515 0.000 1.074 98 Y CB 0.387 38.703 38.460 -0.239 0.000 1.330 98 Y HN 0.280 nan 8.280 nan 0.000 0.458 99 P HA 0.208 nan 4.420 nan 0.000 0.271 99 P C -0.361 176.696 177.300 -0.405 0.000 1.216 99 P CA -0.016 62.358 63.100 -1.209 0.000 0.776 99 P CB 1.246 32.438 31.700 -0.846 0.000 0.881 100 T N -0.625 113.737 114.554 -0.321 0.000 3.317 100 T HA 0.408 4.758 4.350 0.001 0.000 0.361 100 T C -2.723 171.924 174.700 -0.089 0.000 1.499 100 T CA -2.303 59.729 62.100 -0.113 0.000 1.529 100 T CB -0.065 68.773 68.868 -0.049 0.000 0.997 100 T HN 0.111 nan 8.240 nan 0.000 0.624 101 P HA 0.223 nan 4.420 nan 0.000 0.266 101 P C 0.926 178.214 177.300 -0.020 0.000 1.195 101 P CA -0.478 62.596 63.100 -0.044 0.000 0.768 101 P CB 0.841 32.519 31.700 -0.038 0.000 0.838 102 L N 1.532 122.752 121.223 -0.005 0.000 2.156 102 L HA -0.012 4.328 4.340 0.001 0.000 0.208 102 L C 1.060 177.929 176.870 -0.001 0.000 1.095 102 L CA 0.996 55.836 54.840 0.000 0.000 0.770 102 L CB -0.169 41.894 42.059 0.008 0.000 0.914 102 L HN 0.187 nan 8.230 nan 0.000 0.439 114 K N 0.656 121.005 120.400 -0.085 0.000 2.295 114 K HA 0.464 4.784 4.320 0.001 0.000 0.270 114 K C 0.817 177.401 176.600 -0.026 0.000 1.011 114 K CA 0.059 56.313 56.287 -0.056 0.000 0.953 114 K CB 0.746 33.200 32.500 -0.077 0.000 0.956 114 K HN 0.700 nan 8.250 nan 0.000 0.477 115 T N -1.763 112.787 114.554 -0.007 0.000 2.860 115 T HA 0.003 4.353 4.350 0.001 0.000 0.299 115 T C 1.251 175.961 174.700 0.016 0.000 1.045 115 T CA -0.857 61.245 62.100 0.002 0.000 1.071 115 T CB 1.218 70.089 68.868 0.005 0.000 0.985 115 T HN 0.310 nan 8.240 nan 0.000 0.537 116 V N 1.351 121.274 119.914 0.015 0.000 2.407 116 V HA -0.149 3.971 4.120 0.001 0.000 0.248 116 V C 2.467 178.578 176.094 0.028 0.000 1.055 116 V CA 2.294 64.608 62.300 0.023 0.000 1.049 116 V CB -1.026 30.805 31.823 0.013 0.000 0.662 116 V HN 0.984 nan 8.190 nan 0.000 0.455 117 E N -0.003 120.210 120.200 0.021 0.000 2.065 117 E HA -0.225 4.125 4.350 0.001 0.000 0.201 117 E C 2.260 178.881 176.600 0.034 0.000 1.016 117 E CA 2.389 58.802 56.400 0.022 0.000 0.818 117 E CB -0.735 28.975 29.700 0.017 0.000 0.749 117 E HN 0.625 nan 8.360 nan 0.000 0.453 118 T N 0.576 115.155 114.554 0.041 0.000 2.821 118 T HA -0.145 4.206 4.350 0.001 0.000 0.267 118 T C 1.764 176.525 174.700 0.102 0.000 1.046 118 T CA 1.256 63.392 62.100 0.059 0.000 1.139 118 T CB -0.191 68.706 68.868 0.048 0.000 0.871 118 T HN 0.197 nan 8.240 nan 0.000 0.454 119 Q N 0.268 120.139 119.800 0.118 0.000 2.084 119 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 119 Q C 2.542 178.601 176.000 0.098 0.000 0.978 119 Q CA 1.185 57.101 55.803 0.189 0.000 0.844 119 Q CB -0.390 28.462 28.738 0.190 0.000 0.898 119 Q HN 0.334 nan 8.270 nan 0.000 0.426 120 V N 0.933 120.882 119.914 0.057 0.000 2.295 120 V HA -0.290 3.830 4.120 0.001 0.000 0.246 120 V C 2.278 178.389 176.094 0.028 0.000 1.049 120 V CA 1.871 64.188 62.300 0.028 0.000 1.024 120 V CB -1.023 30.810 31.823 0.017 0.000 0.648 120 V HN 0.423 nan 8.190 nan 0.000 0.447 121 A N -0.492 122.350 122.820 0.037 0.000 1.908 121 A HA -0.261 4.060 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 2.083 54.140 52.037 0.033 0.000 0.627 121 A CB -0.451 18.570 19.000 0.035 0.000 0.818 121 A HN 0.651 nan 8.150 nan 0.000 0.445 122 E N -0.421 119.823 120.200 0.073 0.000 2.028 122 E HA -0.071 4.280 4.350 0.001 0.000 0.190 122 E C 2.033 178.662 176.600 0.048 0.000 0.984 122 E CA 1.086 57.540 56.400 0.090 0.000 0.800 122 E CB -0.237 29.582 29.700 0.199 0.000 0.758 122 E HN 0.602 nan 8.360 nan 0.000 0.448 123 L N 0.762 121.987 121.223 0.003 0.000 2.072 123 L HA -0.135 4.205 4.340 0.001 0.000 0.205 123 L C 2.321 179.188 176.870 -0.004 0.000 1.079 123 L CA 0.518 55.337 54.840 -0.035 0.000 0.752 123 L CB -0.189 41.805 42.059 -0.109 0.000 0.906 123 L HN 0.188 nan 8.230 nan 0.000 0.436 124 I N -0.176 120.390 120.570 -0.006 0.000 2.406 124 I HA -0.062 4.109 4.170 0.001 0.000 0.249 124 I C 2.607 178.723 176.117 -0.002 0.000 1.122 124 I CA 1.292 62.585 61.300 -0.012 0.000 1.431 124 I CB -1.889 36.102 38.000 -0.015 0.000 1.087 124 I HN 0.193 nan 8.210 nan 0.000 0.424 125 G N 1.524 110.329 108.800 0.008 0.000 2.453 125 G HA2 -0.288 3.672 3.960 0.001 0.000 0.215 125 G HA3 -0.288 3.672 3.960 0.001 0.000 0.215 125 G C 1.750 176.656 174.900 0.010 0.000 1.201 125 G CA 1.952 47.059 45.100 0.011 0.000 0.784 125 G HN 0.453 nan 8.290 nan 0.000 0.545 126 T N -0.869 113.695 114.554 0.016 0.000 2.777 126 T HA -0.081 4.270 4.350 0.001 0.000 0.266 126 T C 2.055 176.767 174.700 0.021 0.000 1.040 126 T CA 1.415 63.528 62.100 0.021 0.000 1.141 126 T CB -0.296 68.604 68.868 0.054 0.000 0.868 126 T HN 0.206 nan 8.240 nan 0.000 0.444 127 N N 1.292 120.003 118.700 0.019 0.000 2.416 127 N HA 0.258 4.999 4.740 0.001 0.000 0.177 127 N C 1.625 177.124 175.510 -0.019 0.000 1.036 127 N CA 1.098 54.146 53.050 -0.004 0.000 0.901 127 N CB 0.185 38.647 38.487 -0.041 0.000 0.976 127 N HN 0.669 nan 8.380 nan 0.000 0.444 128 A N 0.015 122.832 122.820 -0.005 0.000 1.786 128 A HA 0.210 4.530 4.320 0.001 0.000 0.208 128 A C 1.683 179.297 177.584 0.049 0.000 1.787 128 A CA -0.146 51.894 52.037 0.005 0.000 1.125 128 A CB 0.051 19.038 19.000 -0.021 0.000 1.082 128 A HN -0.053 nan 8.150 nan 0.000 0.534 129 I N 1.319 121.914 120.570 0.042 0.000 2.202 129 I HA -0.151 4.019 4.170 0.001 0.000 0.242 129 I C 2.904 179.105 176.117 0.139 0.000 1.091 129 I CA 1.767 63.123 61.300 0.094 0.000 1.368 129 I CB -1.666 36.363 38.000 0.049 0.000 1.058 129 I HN 0.363 nan 8.210 nan 0.000 0.410 130 A N 1.685 124.541 122.820 0.060 0.000 1.883 130 A HA -0.124 4.196 4.320 0.001 0.000 0.217 130 A C 0.265 177.856 177.584 0.011 0.000 1.186 130 A CA 1.704 53.753 52.037 0.019 0.000 0.624 130 A CB -2.053 16.930 19.000 -0.029 0.000 0.822 130 A HN 0.267 nan 8.150 nan 0.000 0.444 131 P HA -0.200 nan 4.420 nan 0.000 0.216 131 P C 1.476 178.798 177.300 0.037 0.000 1.153 131 P CA 1.365 64.468 63.100 0.005 0.000 0.858 131 P CB -0.167 31.539 31.700 0.010 0.000 0.789 132 F N 0.058 119.986 119.950 -0.037 0.000 2.102 132 F HA -0.156 4.372 4.527 0.002 0.000 0.298 132 F C 1.916 177.705 175.800 -0.018 0.000 1.105 132 F CA 1.510 59.495 58.000 -0.026 0.000 1.239 132 F CB -0.983 38.004 39.000 -0.022 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.130 120.996 121.223 -0.162 0.000 2.056 133 L HA -0.205 4.135 4.340 0.001 0.000 0.207 133 L C 2.514 179.271 176.870 -0.187 0.000 1.078 133 L CA 1.099 55.798 54.840 -0.235 0.000 0.749 133 L CB -0.821 41.222 42.059 -0.026 0.000 0.901 133 L HN 0.227 nan 8.230 nan 0.000 0.433 134 L N -0.802 120.355 121.223 -0.109 0.000 2.083 134 L HA -0.200 4.140 4.340 0.001 0.000 0.209 134 L C 2.606 179.449 176.870 -0.046 0.000 1.083 134 L CA 1.410 56.212 54.840 -0.063 0.000 0.752 134 L CB -0.778 41.243 42.059 -0.063 0.000 0.899 134 L HN 0.251 nan 8.230 nan 0.000 0.433 135 T N -0.603 113.880 114.554 -0.118 0.000 2.777 135 T HA -0.227 4.123 4.350 0.001 0.000 0.266 135 T C 1.841 176.487 174.700 -0.091 0.000 1.040 135 T CA 1.420 63.461 62.100 -0.098 0.000 1.141 135 T CB -0.140 68.653 68.868 -0.125 0.000 0.868 135 T HN 0.256 nan 8.240 nan 0.000 0.444 136 M N 1.032 120.467 119.600 -0.275 0.000 2.065 136 M HA -0.165 4.315 4.480 0.001 0.000 0.259 136 M C 2.352 178.570 176.300 -0.136 0.000 1.069 136 M CA 1.699 56.835 55.300 -0.274 0.000 1.110 136 M CB -0.210 32.113 32.600 -0.462 0.000 1.328 136 M HN 0.121 nan 8.290 nan 0.000 0.405 137 S N 0.184 115.826 115.700 -0.096 0.000 2.368 137 S HA -0.159 4.311 4.470 0.001 0.000 0.225 137 S C 1.525 176.134 174.600 0.013 0.000 1.030 137 S CA 1.536 59.708 58.200 -0.047 0.000 0.999 137 S CB -0.690 62.495 63.200 -0.024 0.000 0.844 137 S HN 0.603 nan 8.310 nan 0.000 0.459 138 F N 2.626 122.544 119.950 -0.054 0.000 2.065 138 F HA -0.245 4.283 4.527 0.001 0.000 0.298 138 F C 2.385 178.172 175.800 -0.022 0.000 1.112 138 F CA 1.448 59.453 58.000 0.008 0.000 1.212 138 F CB -0.738 38.258 39.000 -0.008 0.000 0.975 138 F HN 0.185 nan 8.300 nan 0.000 0.476 139 A N -0.284 122.600 122.820 0.107 0.000 1.902 139 A HA -0.245 4.075 4.320 0.001 0.000 0.217 139 A C 2.129 179.585 177.584 -0.212 0.000 1.181 139 A CA 1.898 53.894 52.037 -0.069 0.000 0.623 139 A CB -0.931 18.013 19.000 -0.093 0.000 0.818 139 A HN 0.636 nan 8.150 nan 0.000 0.443 140 Q N -1.161 118.530 119.800 -0.180 0.000 2.167 140 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 140 Q C 2.066 177.938 176.000 -0.213 0.000 0.970 140 Q CA 0.719 56.407 55.803 -0.192 0.000 0.855 140 Q CB -0.054 28.591 28.738 -0.154 0.000 0.911 140 Q HN 0.392 nan 8.270 nan 0.000 0.438 141 R N 0.430 120.781 120.500 -0.248 0.000 2.235 141 R HA 0.010 4.351 4.340 0.001 0.000 0.213 141 R C 0.726 176.848 176.300 -0.296 0.000 1.059 141 R CA 0.599 56.473 56.100 -0.376 0.000 0.997 141 R CB -0.046 29.921 30.300 -0.554 0.000 0.884 141 R HN 0.332 nan 8.270 nan 0.000 0.462 153 N N 1.073 119.804 118.700 0.051 0.000 2.841 153 N HA 0.404 5.144 4.740 0.001 0.000 0.257 153 N C -1.298 174.276 175.510 0.105 0.000 1.396 153 N CA -0.460 52.628 53.050 0.063 0.000 0.823 153 N CB 0.026 38.541 38.487 0.046 0.000 1.162 153 N HN 0.693 nan 8.380 nan 0.000 0.503 154 L N 1.447 122.748 121.223 0.130 0.000 2.331 154 L HA 0.510 4.850 4.340 0.001 0.000 0.278 154 L C 0.490 177.459 176.870 0.166 0.000 1.106 154 L CA -0.333 54.638 54.840 0.219 0.000 0.824 154 L CB 0.951 43.169 42.059 0.265 0.000 1.142 154 L HN 0.528 nan 8.230 nan 0.000 0.443 155 S N 3.342 119.113 115.700 0.119 0.000 2.588 155 S HA 0.723 5.193 4.470 0.001 0.000 0.269 155 S C -1.064 173.394 174.600 -0.237 0.000 1.157 155 S CA -0.911 57.266 58.200 -0.039 0.000 0.824 155 S CB 1.671 64.845 63.200 -0.043 0.000 1.126 155 S HN 0.410 nan 8.310 nan 0.000 0.464 156 I N 1.321 121.739 120.570 -0.254 0.000 2.509 156 I HA 0.636 4.806 4.170 0.001 0.000 0.293 156 I C -1.208 174.797 176.117 -0.187 0.000 1.020 156 I CA -1.137 59.971 61.300 -0.320 0.000 1.088 156 I CB 2.258 40.041 38.000 -0.361 0.000 1.267 156 I HN 0.527 nan 8.210 nan 0.000 0.430 157 V N 5.006 124.819 119.914 -0.169 0.000 2.483 157 V HA 0.386 4.506 4.120 0.001 0.000 0.297 157 V C -0.547 175.489 176.094 -0.097 0.000 1.027 157 V CA -0.823 61.410 62.300 -0.112 0.000 0.855 157 V CB 1.771 33.537 31.823 -0.096 0.000 0.995 157 V HN 0.622 nan 8.190 nan 0.000 0.424 158 N N 4.446 123.100 118.700 -0.076 0.000 2.438 158 N HA 0.414 5.155 4.740 0.001 0.000 0.282 158 N C -0.785 174.695 175.510 -0.050 0.000 1.037 158 N CA -0.568 52.445 53.050 -0.062 0.000 0.942 158 N CB 2.066 40.520 38.487 -0.056 0.000 1.136 158 N HN 0.418 nan 8.380 nan 0.000 0.481 159 L N 2.096 123.294 121.223 -0.043 0.000 2.325 159 L HA 0.194 4.535 4.340 0.001 0.000 0.284 159 L C 1.000 177.846 176.870 -0.039 0.000 1.089 159 L CA 0.022 54.840 54.840 -0.036 0.000 0.836 159 L CB 0.140 42.183 42.059 -0.027 0.000 1.184 159 L HN 0.605 nan 8.230 nan 0.000 0.444 160 C N 3.812 123.083 119.300 -0.048 0.000 2.050 160 C HA 0.550 5.010 4.460 0.001 0.000 0.222 160 C C -0.039 174.918 174.990 -0.055 0.000 2.975 160 C CA -0.230 58.749 59.018 -0.066 0.000 1.922 160 C CB 1.798 29.491 27.740 -0.077 0.000 2.650 160 C HN 0.883 nan 8.230 nan 0.000 0.318 161 D N -1.212 119.147 120.400 -0.068 0.000 2.861 161 D HA 0.371 5.011 4.640 0.001 0.000 0.216 161 D C 0.180 176.450 176.300 -0.049 0.000 1.323 161 D CA 0.170 54.147 54.000 -0.040 0.000 0.917 161 D CB 1.699 42.503 40.800 0.007 0.000 1.582 161 D HN 0.608 nan 8.370 nan 0.000 0.576 162 A N 3.806 126.605 122.820 -0.036 0.000 2.070 162 A HA -0.107 4.213 4.320 0.001 0.000 0.220 162 A C 1.565 179.143 177.584 -0.009 0.000 1.159 162 A CA 1.009 53.031 52.037 -0.025 0.000 0.656 162 A CB -0.189 18.801 19.000 -0.017 0.000 0.800 162 A HN 0.564 nan 8.150 nan 0.000 0.453 163 M N 0.416 120.019 119.600 0.005 0.000 2.453 163 M HA 0.064 4.545 4.480 0.001 0.000 0.239 163 M C 1.662 177.991 176.300 0.049 0.000 1.151 163 M CA 0.258 55.583 55.300 0.041 0.000 0.989 163 M CB -0.615 32.021 32.600 0.061 0.000 1.548 163 M HN 0.373 nan 8.290 nan 0.000 0.479 164 V N -1.698 118.208 119.914 -0.013 0.000 2.568 164 V HA -0.177 3.943 4.120 0.001 0.000 0.253 164 V C 1.274 177.438 176.094 0.116 0.000 1.072 164 V CA 1.741 64.016 62.300 -0.042 0.000 1.084 164 V CB -0.722 30.863 31.823 -0.398 0.000 0.676 164 V HN 0.275 nan 8.190 nan 0.000 0.469 165 D N -0.194 120.260 120.400 0.090 0.000 2.350 165 D HA 0.106 4.746 4.640 0.001 0.000 0.213 165 D C 0.925 177.293 176.300 0.113 0.000 1.031 165 D CA 0.491 54.573 54.000 0.136 0.000 0.861 165 D CB 0.344 41.203 40.800 0.098 0.000 0.926 165 D HN 0.609 nan 8.370 nan 0.000 0.520 166 Q N 0.984 120.848 119.800 0.106 0.000 2.928 166 Q HA 0.203 4.544 4.340 0.001 0.000 0.353 166 Q C -2.328 173.747 176.000 0.126 0.000 0.870 166 Q CA -1.231 54.636 55.803 0.106 0.000 0.963 166 Q CB 2.188 30.983 28.738 0.095 0.000 1.419 166 Q HN 0.101 nan 8.270 nan 0.000 0.396 170 A N 2.832 125.787 122.820 0.224 0.000 2.945 170 A HA -0.171 4.149 4.320 0.001 0.000 0.251 170 A C -0.438 177.150 177.584 0.007 0.000 1.355 170 A CA 1.619 53.717 52.037 0.101 0.000 0.905 170 A CB -2.628 16.383 19.000 0.017 0.000 1.104 170 A HN 1.076 nan 8.150 nan 0.000 0.733 171 F N 0.375 120.347 119.950 0.036 0.000 2.923 171 F HA 0.311 4.837 4.527 -0.001 0.000 0.314 171 F C 1.698 177.558 175.800 0.100 0.000 1.196 171 F CA 0.584 58.607 58.000 0.038 0.000 1.320 171 F CB 0.279 39.304 39.000 0.043 0.000 0.953 171 F HN 0.173 nan 8.300 nan 0.000 0.505 172 S N 0.256 116.048 115.700 0.152 0.000 2.365 172 S HA -0.199 4.271 4.470 0.001 0.000 0.225 172 S C 2.254 176.909 174.600 0.091 0.000 1.039 172 S CA 1.440 59.706 58.200 0.110 0.000 1.033 172 S CB -0.238 62.994 63.200 0.053 0.000 0.887 172 S HN 0.457 nan 8.310 nan 0.000 0.447 173 L N -0.341 120.916 121.223 0.057 0.000 2.056 173 L HA -0.118 4.222 4.340 0.001 0.000 0.207 173 L C 2.338 179.238 176.870 0.050 0.000 1.078 173 L CA 1.552 56.408 54.840 0.028 0.000 0.749 173 L CB -0.556 41.498 42.059 -0.008 0.000 0.901 173 L HN 0.370 nan 8.230 nan 0.000 0.433 174 Y N 1.365 121.660 120.300 -0.008 0.000 2.114 174 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 174 Y C 2.213 178.183 175.900 0.117 0.000 1.165 174 Y CA 2.320 60.458 58.100 0.062 0.000 1.148 174 Y CB -0.439 38.122 38.460 0.168 0.000 0.972 174 Y HN 0.222 nan 8.280 nan 0.000 0.504 175 N N -0.397 118.338 118.700 0.058 0.000 2.188 175 N HA -0.180 4.560 4.740 0.001 0.000 0.184 175 N C 1.801 177.336 175.510 0.042 0.000 1.018 175 N CA 1.905 54.963 53.050 0.013 0.000 0.858 175 N CB -0.253 38.360 38.487 0.210 0.000 0.989 175 N HN 0.402 nan 8.380 nan 0.000 0.426 176 M N -0.045 119.572 119.600 0.029 0.000 2.080 176 M HA -0.094 4.387 4.480 0.001 0.000 0.260 176 M C 2.354 178.646 176.300 -0.013 0.000 1.068 176 M CA 1.674 56.981 55.300 0.013 0.000 1.109 176 M CB -0.676 31.918 32.600 -0.011 0.000 1.342 176 M HN 0.305 nan 8.290 nan 0.000 0.405 177 G N 0.593 109.346 108.800 -0.079 0.000 2.446 177 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 177 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 177 G C 1.685 176.498 174.900 -0.144 0.000 1.168 177 G CA 0.848 45.883 45.100 -0.108 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.551 178 K N 0.095 120.333 120.400 -0.270 0.000 2.097 178 K HA -0.019 4.301 4.320 0.001 0.000 0.205 178 K C 2.098 178.600 176.600 -0.165 0.000 1.050 178 K CA 0.698 56.827 56.287 -0.263 0.000 0.938 178 K CB -0.639 31.617 32.500 -0.406 0.000 0.718 178 K HN 0.427 nan 8.250 nan 0.000 0.442 179 H N 0.544 119.540 119.070 -0.123 0.000 2.319 179 H HA -0.066 4.491 4.556 0.002 0.000 0.299 179 H C 1.924 177.215 175.328 -0.062 0.000 1.092 179 H CA 1.638 57.642 56.048 -0.072 0.000 1.302 179 H CB 0.102 29.832 29.762 -0.054 0.000 1.373 179 H HN 0.194 nan 8.280 nan 0.000 0.497 180 A N 1.013 123.867 122.820 0.056 0.000 1.940 180 A HA -0.164 4.157 4.320 0.001 0.000 0.219 180 A C 2.491 180.069 177.584 -0.010 0.000 1.176 180 A CA 1.374 53.415 52.037 0.006 0.000 0.631 180 A CB -0.740 18.247 19.000 -0.021 0.000 0.814 180 A HN 0.295 nan 8.150 nan 0.000 0.446 181 L N -0.183 121.022 121.223 -0.031 0.000 2.093 181 L HA -0.089 4.251 4.340 0.001 0.000 0.208 181 L C 2.402 179.252 176.870 -0.035 0.000 1.085 181 L CA 1.652 56.472 54.840 -0.034 0.000 0.755 181 L CB -0.473 41.551 42.059 -0.058 0.000 0.904 181 L HN 0.166 nan 8.230 nan 0.000 0.435 182 V N -0.136 119.747 119.914 -0.052 0.000 2.295 182 V HA -0.235 3.885 4.120 0.001 0.000 0.246 182 V C 2.594 178.680 176.094 -0.013 0.000 1.049 182 V CA 1.862 64.135 62.300 -0.046 0.000 1.024 182 V CB -1.614 30.163 31.823 -0.076 0.000 0.648 182 V HN 0.609 nan 8.190 nan 0.000 0.447 183 G N -0.233 108.569 108.800 0.003 0.000 2.418 183 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 183 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 183 G C 1.583 176.493 174.900 0.016 0.000 1.158 183 G CA 1.117 46.224 45.100 0.012 0.000 0.771 183 G HN 0.441 nan 8.290 nan 0.000 0.545 184 L N 1.158 122.393 121.223 0.020 0.000 2.012 184 L HA -0.047 4.293 4.340 0.001 0.000 0.210 184 L C 2.886 179.775 176.870 0.032 0.000 1.073 184 L CA 2.720 57.590 54.840 0.050 0.000 0.748 184 L CB -1.123 40.978 42.059 0.070 0.000 0.891 184 L HN 0.197 nan 8.230 nan 0.000 0.431 185 T N -0.506 114.051 114.554 0.006 0.000 2.665 185 T HA -0.268 4.082 4.350 0.001 0.000 0.268 185 T C 1.815 176.513 174.700 -0.002 0.000 1.035 185 T CA 2.077 64.172 62.100 -0.009 0.000 1.151 185 T CB -0.271 68.584 68.868 -0.023 0.000 0.862 185 T HN 0.522 nan 8.240 nan 0.000 0.438 186 Q N 0.466 120.267 119.800 0.003 0.000 2.046 186 Q HA -0.026 4.314 4.340 0.001 0.000 0.200 186 Q C 2.832 178.841 176.000 0.015 0.000 0.975 186 Q CA 1.415 57.221 55.803 0.005 0.000 0.836 186 Q CB -0.193 28.548 28.738 0.006 0.000 0.896 186 Q HN 0.379 nan 8.270 nan 0.000 0.428 187 S N 0.721 116.438 115.700 0.027 0.000 2.368 187 S HA -0.124 4.346 4.470 0.001 0.000 0.224 187 S C 2.025 176.656 174.600 0.052 0.000 1.029 187 S CA 1.035 59.260 58.200 0.041 0.000 0.988 187 S CB -0.212 63.020 63.200 0.053 0.000 0.838 187 S HN 0.477 nan 8.310 nan 0.000 0.462 188 A N 1.329 124.180 122.820 0.052 0.000 1.968 188 A HA 0.270 4.591 4.320 0.001 0.000 0.217 188 A C 2.305 179.912 177.584 0.039 0.000 1.169 188 A CA 1.405 53.472 52.037 0.050 0.000 0.638 188 A CB -0.900 18.120 19.000 0.035 0.000 0.812 188 A HN 0.483 nan 8.150 nan 0.000 0.446 189 A N -0.210 122.622 122.820 0.019 0.000 1.902 189 A HA -0.063 4.258 4.320 0.001 0.000 0.217 189 A C 2.127 179.722 177.584 0.018 0.000 1.181 189 A CA 1.770 53.812 52.037 0.008 0.000 0.623 189 A CB -0.621 18.372 19.000 -0.012 0.000 0.818 189 A HN 0.669 nan 8.150 nan 0.000 0.443 190 L N -0.100 121.135 121.223 0.021 0.000 2.017 190 L HA -0.122 4.218 4.340 0.001 0.000 0.208 190 L C 2.287 179.183 176.870 0.045 0.000 1.073 190 L CA 2.753 57.606 54.840 0.021 0.000 0.745 190 L CB -0.575 41.496 42.059 0.021 0.000 0.894 190 L HN 0.592 nan 8.230 nan 0.000 0.432 191 E N -1.016 119.226 120.200 0.070 0.000 2.216 191 E HA -0.121 4.229 4.350 0.001 0.000 0.192 191 E C 2.002 178.719 176.600 0.195 0.000 0.988 191 E CA 0.720 57.187 56.400 0.111 0.000 0.834 191 E CB -0.013 29.751 29.700 0.107 0.000 0.772 191 E HN 0.585 nan 8.360 nan 0.000 0.479 192 L N -0.092 121.238 121.223 0.179 0.000 2.529 192 L HA 0.217 4.557 4.340 0.001 0.000 0.223 192 L C 2.396 179.409 176.870 0.238 0.000 1.113 192 L CA 0.324 55.331 54.840 0.278 0.000 0.861 192 L CB -0.088 42.067 42.059 0.160 0.000 1.012 192 L HN 0.140 nan 8.230 nan 0.000 0.461 193 A N 1.576 124.463 122.820 0.112 0.000 1.917 193 A HA -0.154 4.166 4.320 0.001 0.000 0.219 193 A C -0.053 177.538 177.584 0.013 0.000 1.182 193 A CA 1.728 53.792 52.037 0.045 0.000 0.633 193 A CB -1.742 17.255 19.000 -0.004 0.000 0.819 193 A HN 0.285 nan 8.150 nan 0.000 0.448 194 P HA -0.129 nan 4.420 nan 0.000 0.221 194 P C 0.259 177.378 177.300 -0.302 0.000 1.145 194 P CA 0.985 63.954 63.100 -0.219 0.000 0.795 194 P CB -0.188 31.291 31.700 -0.369 0.000 0.775 195 Y N -1.811 118.502 120.300 0.022 0.000 2.468 195 Y HA 0.374 4.924 4.550 0.000 0.000 0.268 195 Y C 1.857 177.779 175.900 0.036 0.000 1.177 195 Y CA 0.253 58.369 58.100 0.027 0.000 1.265 195 Y CB -0.589 37.890 38.460 0.032 0.000 1.103 195 Y HN -0.040 nan 8.280 nan 0.000 0.522 196 G N 1.097 109.974 108.800 0.128 0.000 2.168 196 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 196 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 196 G C 0.025 174.999 174.900 0.124 0.000 0.997 196 G CA 0.189 45.350 45.100 0.101 0.000 0.708 196 G HN 0.388 nan 8.290 nan 0.000 0.520 197 I N 0.794 121.462 120.570 0.164 0.000 2.315 197 I HA 0.390 4.561 4.170 0.001 0.000 0.291 197 I C 0.939 177.109 176.117 0.087 0.000 1.006 197 I CA -0.706 60.693 61.300 0.165 0.000 1.265 197 I CB 0.929 39.075 38.000 0.243 0.000 1.387 197 I HN 0.027 nan 8.210 nan 0.000 0.475 198 R N 4.923 125.448 120.500 0.043 0.000 2.457 198 R HA 0.731 5.071 4.340 0.001 0.000 0.284 198 R C -1.129 175.149 176.300 -0.036 0.000 1.024 198 R CA -0.776 55.320 56.100 -0.007 0.000 1.025 198 R CB 1.929 32.212 30.300 -0.029 0.000 1.063 198 R HN 0.341 nan 8.270 nan 0.000 0.493 199 V N 2.967 122.856 119.914 -0.042 0.000 2.524 199 V HA 0.387 4.508 4.120 0.001 0.000 0.297 199 V C -0.609 175.455 176.094 -0.051 0.000 1.035 199 V CA -0.901 61.364 62.300 -0.059 0.000 0.867 199 V CB 1.553 33.350 31.823 -0.043 0.000 1.004 199 V HN 0.806 nan 8.190 nan 0.000 0.426 200 N N 2.009 120.673 118.700 -0.059 0.000 2.697 200 N HA 0.756 5.496 4.740 0.001 0.000 0.272 200 N C -0.392 175.093 175.510 -0.042 0.000 1.381 200 N CA -0.399 52.627 53.050 -0.041 0.000 0.797 200 N CB 2.873 41.340 38.487 -0.034 0.000 1.523 200 N HN 0.807 nan 8.380 nan 0.000 0.518 201 G N -0.495 108.289 108.800 -0.027 0.000 2.574 201 G HA2 0.616 4.577 3.960 0.001 0.000 0.299 201 G HA3 0.616 4.577 3.960 0.001 0.000 0.299 201 G C -1.369 173.522 174.900 -0.015 0.000 1.298 201 G CA -0.322 44.760 45.100 -0.029 0.000 0.952 201 G HN 0.248 nan 8.290 nan 0.000 0.477 202 V N 0.276 120.178 119.914 -0.021 0.000 2.588 202 V HA 0.723 4.844 4.120 0.001 0.000 0.304 202 V C 0.017 176.095 176.094 -0.026 0.000 1.042 202 V CA -0.693 61.600 62.300 -0.013 0.000 0.877 202 V CB 1.708 33.526 31.823 -0.009 0.000 0.996 202 V HN 1.185 nan 8.190 nan 0.000 0.425 203 A N 6.953 129.757 122.820 -0.026 0.000 2.536 203 A HA 0.816 5.136 4.320 0.001 0.000 0.329 203 A C -2.804 174.758 177.584 -0.037 0.000 1.321 203 A CA -1.613 50.403 52.037 -0.036 0.000 0.804 203 A CB 0.620 19.597 19.000 -0.039 0.000 1.126 203 A HN 0.587 nan 8.150 nan 0.000 0.480 204 P HA 0.265 nan 4.420 nan 0.000 0.272 204 P C 0.971 178.235 177.300 -0.061 0.000 1.223 204 P CA 0.301 63.367 63.100 -0.056 0.000 0.784 204 P CB 1.253 32.908 31.700 -0.076 0.000 0.923 205 G N 0.722 109.488 108.800 -0.057 0.000 2.722 205 G HA2 0.162 4.122 3.960 0.001 0.000 0.201 205 G HA3 0.162 4.122 3.960 0.001 0.000 0.201 205 G C -0.515 174.317 174.900 -0.113 0.000 1.926 205 G CA -0.030 45.037 45.100 -0.056 0.000 0.872 205 G HN 0.423 nan 8.290 nan 0.000 0.581 206 V N 1.199 121.058 119.914 -0.091 0.000 2.364 206 V HA 0.547 4.668 4.120 0.001 0.000 0.272 206 V C 0.320 176.346 176.094 -0.112 0.000 1.036 206 V CA -0.094 62.117 62.300 -0.148 0.000 0.880 206 V CB 0.761 32.546 31.823 -0.063 0.000 0.991 206 V HN 0.564 nan 8.190 nan 0.000 0.460 207 S N 4.623 120.233 115.700 -0.151 0.000 3.206 207 S HA 0.599 5.069 4.470 0.001 0.000 0.261 207 S C -0.121 174.407 174.600 -0.119 0.000 1.020 207 S CA -0.747 57.386 58.200 -0.111 0.000 1.078 207 S CB 0.606 63.743 63.200 -0.104 0.000 1.301 207 S HN 0.515 nan 8.310 nan 0.000 0.677 208 L N 2.620 123.782 121.223 -0.101 0.000 2.667 208 L HA 0.068 4.408 4.340 0.001 0.000 0.278 208 L C -0.370 176.428 176.870 -0.119 0.000 1.217 208 L CA 0.094 54.882 54.840 -0.087 0.000 0.935 208 L CB -0.486 41.532 42.059 -0.068 0.000 1.193 208 L HN 0.471 nan 8.230 nan 0.000 0.493 209 L N 5.431 126.597 121.223 -0.095 0.000 2.456 209 L HA 0.379 4.719 4.340 0.001 0.000 0.257 209 L C -1.866 174.963 176.870 -0.068 0.000 1.162 209 L CA -1.884 52.891 54.840 -0.109 0.000 0.808 209 L CB 0.148 42.165 42.059 -0.069 0.000 1.136 209 L HN 0.423 nan 8.230 nan 0.000 0.466 210 P HA 0.031 nan 4.420 nan 0.000 0.271 210 P C 0.654 177.963 177.300 0.015 0.000 1.216 210 P CA -0.368 62.734 63.100 0.003 0.000 0.776 210 P CB 0.681 32.413 31.700 0.053 0.000 0.881 211 V N 2.203 122.128 119.914 0.019 0.000 2.407 211 V HA -0.266 3.855 4.120 0.001 0.000 0.248 211 V C 2.323 178.435 176.094 0.028 0.000 1.055 211 V CA 2.346 64.658 62.300 0.019 0.000 1.049 211 V CB -1.715 30.118 31.823 0.016 0.000 0.662 211 V HN 0.659 nan 8.190 nan 0.000 0.455 212 A N 0.019 122.863 122.820 0.040 0.000 1.865 212 A HA -0.174 4.146 4.320 0.001 0.000 0.217 212 A C 1.600 179.214 177.584 0.050 0.000 1.191 212 A CA 1.620 53.685 52.037 0.046 0.000 0.623 212 A CB -0.407 18.629 19.000 0.059 0.000 0.826 212 A HN 0.530 nan 8.150 nan 0.000 0.444 213 M N 0.710 120.346 119.600 0.060 0.000 2.245 213 M HA 0.265 4.745 4.480 0.001 0.000 0.335 213 M C 0.730 177.067 176.300 0.062 0.000 1.155 213 M CA 0.370 55.713 55.300 0.072 0.000 1.055 213 M CB 0.211 32.859 32.600 0.081 0.000 1.670 213 M HN 0.367 nan 8.290 nan 0.000 0.447 214 G N 2.648 111.488 108.800 0.068 0.000 2.667 214 G HA2 0.046 4.006 3.960 0.001 0.000 0.250 214 G HA3 0.046 4.006 3.960 0.001 0.000 0.250 214 G C 0.229 175.166 174.900 0.061 0.000 1.212 214 G CA -0.144 44.990 45.100 0.057 0.000 0.874 214 G HN 1.001 nan 8.290 nan 0.000 0.561 215 E N -0.783 119.446 120.200 0.048 0.000 2.122 215 E HA -0.086 4.265 4.350 0.001 0.000 0.190 215 E C 1.995 178.625 176.600 0.050 0.000 0.977 215 E CA 1.077 57.505 56.400 0.046 0.000 0.820 215 E CB -0.032 29.688 29.700 0.032 0.000 0.770 215 E HN 0.647 nan 8.360 nan 0.000 0.462 216 E N 0.733 120.959 120.200 0.043 0.000 2.153 216 E HA -0.237 4.114 4.350 0.001 0.000 0.194 216 E C 1.926 178.555 176.600 0.048 0.000 0.988 216 E CA 1.382 57.804 56.400 0.036 0.000 0.811 216 E CB 0.010 29.725 29.700 0.025 0.000 0.746 216 E HN 0.388 nan 8.360 nan 0.000 0.466 217 E N 0.187 120.433 120.200 0.075 0.000 2.152 217 E HA -0.177 4.174 4.350 0.001 0.000 0.192 217 E C 1.760 178.490 176.600 0.216 0.000 0.983 217 E CA 0.758 57.231 56.400 0.121 0.000 0.818 217 E CB 0.138 29.926 29.700 0.147 0.000 0.758 217 E HN 0.128 nan 8.360 nan 0.000 0.467 218 K N 0.464 120.968 120.400 0.173 0.000 2.057 218 K HA -0.142 4.179 4.320 0.001 0.000 0.207 218 K C 1.735 178.433 176.600 0.164 0.000 1.049 218 K CA 1.580 57.975 56.287 0.179 0.000 0.931 218 K CB 0.022 32.580 32.500 0.097 0.000 0.714 218 K HN 0.146 nan 8.250 nan 0.000 0.440 219 D N 0.540 120.999 120.400 0.098 0.000 2.219 219 D HA -0.125 4.516 4.640 0.001 0.000 0.205 219 D C 1.691 178.015 176.300 0.041 0.000 0.970 219 D CA 0.786 54.824 54.000 0.063 0.000 0.851 219 D CB 0.089 40.910 40.800 0.035 0.000 0.943 219 D HN 0.158 nan 8.370 nan 0.000 0.488 220 K N -0.080 120.333 120.400 0.021 0.000 2.002 220 K HA -0.163 4.158 4.320 0.001 0.000 0.209 220 K C 2.077 178.598 176.600 -0.132 0.000 1.048 220 K CA 1.101 57.333 56.287 -0.092 0.000 0.930 220 K CB -0.137 32.264 32.500 -0.164 0.000 0.714 220 K HN 0.151 nan 8.250 nan 0.000 0.438 221 W N 1.090 122.385 121.300 -0.008 0.000 2.381 221 W HA -0.054 4.605 4.660 -0.001 0.000 0.301 221 W C 2.427 178.934 176.519 -0.019 0.000 1.205 221 W CA 0.842 58.178 57.345 -0.015 0.000 1.285 221 W CB -0.114 29.335 29.460 -0.018 0.000 1.133 221 W HN 0.097 nan 8.180 nan 0.000 0.521 222 R N 0.206 120.834 120.500 0.212 0.000 2.080 222 R HA -0.154 4.187 4.340 0.001 0.000 0.236 222 R C 2.088 178.426 176.300 0.063 0.000 1.137 222 R CA 1.568 57.736 56.100 0.114 0.000 0.943 222 R CB -0.663 29.684 30.300 0.078 0.000 0.846 222 R HN 0.175 nan 8.270 nan 0.000 0.431 223 R N 0.804 121.322 120.500 0.030 0.000 2.249 223 R HA -0.110 4.230 4.340 0.001 0.000 0.230 223 R C 1.892 178.181 176.300 -0.018 0.000 1.121 223 R CA 1.123 57.221 56.100 -0.003 0.000 0.997 223 R CB 0.017 30.303 30.300 -0.023 0.000 0.867 223 R HN 0.231 nan 8.270 nan 0.000 0.465 224 K N -0.084 120.309 120.400 -0.011 0.000 2.296 224 K HA 0.025 4.346 4.320 0.001 0.000 0.200 224 K C 0.291 176.895 176.600 0.006 0.000 1.048 224 K CA 0.440 56.713 56.287 -0.023 0.000 0.966 224 K CB 0.404 32.891 32.500 -0.022 0.000 0.754 224 K HN -0.065 nan 8.250 nan 0.000 0.466 225 V N 3.442 123.376 119.914 0.032 0.000 2.405 225 V HA 0.032 4.152 4.120 0.001 0.000 0.264 225 V C -1.702 174.395 176.094 0.006 0.000 1.048 225 V CA -1.137 61.180 62.300 0.028 0.000 0.966 225 V CB 0.939 32.785 31.823 0.039 0.000 1.015 225 V HN 0.034 nan 8.190 nan 0.000 0.477 226 P HA -0.132 nan 4.420 nan 0.000 0.216 226 P C 0.590 177.886 177.300 -0.007 0.000 1.153 226 P CA 0.744 63.837 63.100 -0.012 0.000 0.858 226 P CB 0.176 31.867 31.700 -0.015 0.000 0.789 227 L N -0.355 120.865 121.223 -0.004 0.000 2.375 227 L HA 0.440 4.781 4.340 0.001 0.000 0.276 227 L C 1.136 178.004 176.870 -0.002 0.000 1.162 227 L CA 0.444 55.281 54.840 -0.005 0.000 0.991 227 L CB -1.171 40.884 42.059 -0.007 0.000 1.315 227 L HN 0.313 nan 8.230 nan 0.000 0.431 228 G N 2.975 111.774 108.800 -0.002 0.000 2.175 228 G HA2 -0.335 3.625 3.960 0.001 0.000 0.244 228 G HA3 -0.335 3.625 3.960 0.001 0.000 0.244 228 G C 0.671 175.574 174.900 0.003 0.000 0.982 228 G CA 0.035 45.134 45.100 -0.000 0.000 0.641 228 G HN 0.595 nan 8.290 nan 0.000 0.527 229 R N -1.047 119.457 120.500 0.006 0.000 3.333 229 R HA -0.188 4.152 4.340 0.001 0.000 0.256 229 R C 0.721 177.032 176.300 0.019 0.000 1.010 229 R CA 2.012 58.119 56.100 0.012 0.000 0.680 229 R CB -1.732 28.571 30.300 0.005 0.000 1.102 229 R HN 1.285 nan 8.270 nan 0.000 0.440 230 R N -1.018 119.494 120.500 0.021 0.000 2.710 230 R HA 0.420 4.760 4.340 0.001 0.000 0.270 230 R C -0.690 175.622 176.300 0.020 0.000 1.021 230 R CA -1.238 54.875 56.100 0.021 0.000 0.889 230 R CB 1.269 31.575 30.300 0.010 0.000 1.243 230 R HN 0.081 nan 8.270 nan 0.000 0.464 231 E N 1.966 122.175 120.200 0.015 0.000 2.374 231 E HA 0.342 4.692 4.350 0.001 0.000 0.260 231 E C -0.442 176.149 176.600 -0.014 0.000 1.101 231 E CA -0.470 55.928 56.400 -0.003 0.000 0.907 231 E CB 1.058 30.748 29.700 -0.018 0.000 1.014 231 E HN 0.661 nan 8.360 nan 0.000 0.427 232 A N 2.180 124.985 122.820 -0.026 0.000 2.462 232 A HA 0.221 4.541 4.320 0.001 0.000 0.243 232 A C 0.566 178.132 177.584 -0.030 0.000 1.076 232 A CA 0.125 52.146 52.037 -0.028 0.000 0.773 232 A CB -0.110 18.870 19.000 -0.034 0.000 1.010 232 A HN 0.727 nan 8.150 nan 0.000 0.493 233 S N 1.722 117.409 115.700 -0.022 0.000 2.593 233 S HA 0.443 4.913 4.470 0.001 0.000 0.269 233 S C 1.267 175.852 174.600 -0.024 0.000 1.334 233 S CA -0.138 58.050 58.200 -0.021 0.000 1.015 233 S CB 1.179 64.371 63.200 -0.014 0.000 0.912 233 S HN 1.617 nan 8.310 nan 0.000 0.541 234 A N 1.359 124.164 122.820 -0.024 0.000 1.933 234 A HA -0.055 4.266 4.320 0.001 0.000 0.218 234 A C 1.968 179.543 177.584 -0.016 0.000 1.175 234 A CA 1.722 53.744 52.037 -0.024 0.000 0.628 234 A CB -1.089 17.898 19.000 -0.022 0.000 0.814 234 A HN 0.903 nan 8.150 nan 0.000 0.444 235 E N -0.021 120.172 120.200 -0.011 0.000 2.110 235 E HA -0.185 4.165 4.350 0.001 0.000 0.193 235 E C 2.164 178.762 176.600 -0.005 0.000 0.988 235 E CA 1.489 57.887 56.400 -0.005 0.000 0.804 235 E CB -0.293 29.406 29.700 -0.002 0.000 0.745 235 E HN 0.760 nan 8.360 nan 0.000 0.458 236 Q N -0.212 119.582 119.800 -0.009 0.000 2.084 236 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 236 Q C 1.937 177.931 176.000 -0.011 0.000 0.978 236 Q CA 0.906 56.703 55.803 -0.011 0.000 0.844 236 Q CB -0.033 28.696 28.738 -0.015 0.000 0.898 236 Q HN 0.272 nan 8.270 nan 0.000 0.426 237 I N 0.642 121.202 120.570 -0.016 0.000 2.179 237 I HA -0.228 3.942 4.170 0.001 0.000 0.242 237 I C 2.361 178.473 176.117 -0.007 0.000 1.088 237 I CA 1.349 62.639 61.300 -0.017 0.000 1.357 237 I CB -1.638 36.346 38.000 -0.028 0.000 1.051 237 I HN 0.130 nan 8.210 nan 0.000 0.409 238 A N 0.698 123.514 122.820 -0.007 0.000 1.940 238 A HA -0.240 4.080 4.320 0.001 0.000 0.219 238 A C 2.004 179.596 177.584 0.013 0.000 1.176 238 A CA 2.035 54.071 52.037 -0.002 0.000 0.631 238 A CB -0.685 18.314 19.000 -0.002 0.000 0.814 238 A HN 0.369 nan 8.150 nan 0.000 0.446 239 D N -0.026 120.385 120.400 0.018 0.000 2.149 239 D HA -0.105 4.536 4.640 0.001 0.000 0.198 239 D C 2.185 178.526 176.300 0.069 0.000 0.990 239 D CA 1.585 55.606 54.000 0.036 0.000 0.839 239 D CB -0.342 40.469 40.800 0.019 0.000 0.948 239 D HN 0.462 nan 8.370 nan 0.000 0.460 240 A N 0.377 123.230 122.820 0.055 0.000 1.929 240 A HA -0.074 4.246 4.320 0.001 0.000 0.216 240 A C 2.534 180.187 177.584 0.116 0.000 1.176 240 A CA 0.819 52.913 52.037 0.095 0.000 0.628 240 A CB -0.544 18.485 19.000 0.049 0.000 0.816 240 A HN 0.129 nan 8.150 nan 0.000 0.444 241 V N 0.776 120.718 119.914 0.048 0.000 2.295 241 V HA -0.261 3.860 4.120 0.001 0.000 0.246 241 V C 2.442 178.539 176.094 0.004 0.000 1.049 241 V CA 1.825 64.129 62.300 0.007 0.000 1.024 241 V CB -0.702 31.104 31.823 -0.030 0.000 0.648 241 V HN 0.505 nan 8.190 nan 0.000 0.447 242 I N -0.288 120.299 120.570 0.028 0.000 2.163 242 I HA -0.258 3.912 4.170 0.001 0.000 0.243 242 I C 2.363 178.527 176.117 0.077 0.000 1.085 242 I CA 1.837 63.159 61.300 0.037 0.000 1.347 242 I CB -1.373 36.663 38.000 0.061 0.000 1.044 242 I HN 0.381 nan 8.210 nan 0.000 0.408 243 F N 1.812 121.761 119.950 -0.001 0.000 2.065 243 F HA -0.236 4.291 4.527 0.000 0.000 0.298 243 F C 2.382 178.187 175.800 0.008 0.000 1.112 243 F CA 1.740 59.745 58.000 0.007 0.000 1.212 243 F CB -0.591 38.412 39.000 0.004 0.000 0.975 243 F HN -0.056 nan 8.300 nan 0.000 0.476 244 L N 0.064 121.183 121.223 -0.173 0.000 2.141 244 L HA -0.149 4.191 4.340 0.001 0.000 0.209 244 L C 2.404 179.141 176.870 -0.222 0.000 1.094 244 L CA 1.184 55.862 54.840 -0.269 0.000 0.763 244 L CB -0.725 41.290 42.059 -0.073 0.000 0.908 244 L HN 0.297 nan 8.230 nan 0.000 0.437 245 V N -3.828 116.002 119.914 -0.141 0.000 3.306 245 V HA 0.041 4.162 4.120 0.001 0.000 0.264 245 V C 1.443 177.511 176.094 -0.042 0.000 1.149 245 V CA 0.338 62.587 62.300 -0.085 0.000 1.143 245 V CB -0.677 31.085 31.823 -0.100 0.000 0.767 245 V HN 0.398 nan 8.190 nan 0.000 0.476 246 S N 0.849 116.488 115.700 -0.101 0.000 2.624 246 S HA 0.498 4.968 4.470 0.001 0.000 0.263 246 S C 1.456 176.003 174.600 -0.089 0.000 1.287 246 S CA 0.196 58.362 58.200 -0.056 0.000 0.990 246 S CB 0.958 64.131 63.200 -0.045 0.000 0.950 246 S HN 0.647 nan 8.310 nan 0.000 0.561 247 G N 0.271 109.050 108.800 -0.036 0.000 2.535 247 G HA2 -0.047 3.913 3.960 0.001 0.000 0.218 247 G HA3 -0.047 3.913 3.960 0.001 0.000 0.218 247 G C 1.010 175.888 174.900 -0.038 0.000 1.122 247 G CA 0.433 45.516 45.100 -0.029 0.000 0.769 247 G HN 0.706 nan 8.290 nan 0.000 0.549 248 S N -0.016 115.646 115.700 -0.064 0.000 2.593 248 S HA 0.361 4.832 4.470 0.001 0.000 0.217 248 S C 1.622 176.124 174.600 -0.163 0.000 0.966 248 S CA 0.417 58.607 58.200 -0.017 0.000 0.914 248 S CB 0.388 63.686 63.200 0.163 0.000 0.776 248 S HN 0.523 nan 8.310 nan 0.000 0.523 249 A N 0.392 123.016 122.820 -0.327 0.000 2.606 249 A HA 0.327 4.647 4.320 0.001 0.000 0.290 249 A C 1.252 178.759 177.584 -0.129 0.000 1.174 249 A CA -0.355 51.455 52.037 -0.378 0.000 0.958 249 A CB 0.078 18.638 19.000 -0.733 0.000 1.194 249 A HN 0.300 nan 8.150 nan 0.000 0.526 250 Q N -1.466 118.313 119.800 -0.036 0.000 2.437 250 Q HA -0.085 4.256 4.340 0.001 0.000 0.210 250 Q C 0.646 176.713 176.000 0.113 0.000 0.972 250 Q CA 1.039 56.857 55.803 0.025 0.000 0.903 250 Q CB -0.046 28.713 28.738 0.035 0.000 0.967 250 Q HN 0.801 nan 8.270 nan 0.000 0.486 251 Y N -0.103 120.184 120.300 -0.023 0.000 2.458 251 Y HA 0.251 4.801 4.550 0.001 0.000 0.256 251 Y C 0.070 175.969 175.900 -0.001 0.000 1.159 251 Y CA -0.369 57.728 58.100 -0.004 0.000 1.261 251 Y CB 0.700 39.165 38.460 0.008 0.000 1.119 251 Y HN -0.118 nan 8.280 nan 0.000 0.524 252 I N 0.848 121.423 120.570 0.008 0.000 2.304 252 I HA 0.278 4.448 4.170 0.001 0.000 0.291 252 I C 0.097 176.172 176.117 -0.070 0.000 1.018 252 I CA -0.153 61.132 61.300 -0.025 0.000 1.260 252 I CB 1.260 39.265 38.000 0.008 0.000 1.390 252 I HN -0.091 nan 8.210 nan 0.000 0.475 253 T N 3.513 118.014 114.554 -0.089 0.000 2.923 253 T HA 0.539 4.889 4.350 0.001 0.000 0.311 253 T C 0.379 175.047 174.700 -0.055 0.000 1.183 253 T CA 0.301 62.358 62.100 -0.071 0.000 1.020 253 T CB 1.514 70.333 68.868 -0.080 0.000 1.165 253 T HN 0.957 nan 8.240 nan 0.000 0.482 254 G N 2.176 110.954 108.800 -0.037 0.000 2.153 254 G HA2 -0.192 3.768 3.960 0.001 0.000 0.252 254 G HA3 -0.192 3.768 3.960 0.001 0.000 0.252 254 G C 0.187 175.078 174.900 -0.016 0.000 0.994 254 G CA 0.679 45.764 45.100 -0.025 0.000 0.698 254 G HN 1.183 nan 8.290 nan 0.000 0.521 255 S N -0.708 114.986 115.700 -0.010 0.000 2.565 255 S HA 0.800 5.271 4.470 0.001 0.000 0.290 255 S C 0.064 174.668 174.600 0.006 0.000 1.150 255 S CA -0.805 57.399 58.200 0.006 0.000 1.058 255 S CB 1.007 64.224 63.200 0.028 0.000 1.032 255 S HN 0.530 nan 8.310 nan 0.000 0.510 256 I N 4.397 124.970 120.570 0.006 0.000 2.418 256 I HA 0.414 4.584 4.170 0.001 0.000 0.287 256 I C -0.699 175.424 176.117 0.010 0.000 1.008 256 I CA -0.568 60.731 61.300 -0.000 0.000 1.104 256 I CB 1.716 39.705 38.000 -0.018 0.000 1.264 256 I HN 0.573 nan 8.210 nan 0.000 0.438 257 I N 6.716 127.298 120.570 0.019 0.000 2.304 257 I HA 0.241 4.411 4.170 0.001 0.000 0.291 257 I C 0.204 176.322 176.117 0.002 0.000 1.018 257 I CA -0.620 60.693 61.300 0.022 0.000 1.260 257 I CB 0.686 38.716 38.000 0.051 0.000 1.390 257 I HN 0.443 nan 8.210 nan 0.000 0.475 258 K N 5.146 125.542 120.400 -0.005 0.000 2.350 258 K HA 0.352 4.673 4.320 0.001 0.000 0.279 258 K C -0.593 175.999 176.600 -0.015 0.000 1.027 258 K CA -0.239 56.040 56.287 -0.012 0.000 0.969 258 K CB 1.382 33.876 32.500 -0.011 0.000 0.954 258 K HN 0.350 nan 8.250 nan 0.000 0.474 259 V N 4.027 123.930 119.914 -0.019 0.000 2.383 259 V HA 0.049 4.170 4.120 0.001 0.000 0.261 259 V C -0.375 175.705 176.094 -0.023 0.000 0.987 259 V CA -0.491 61.796 62.300 -0.021 0.000 0.853 259 V CB 0.444 32.255 31.823 -0.021 0.000 1.095 259 V HN 0.911 nan 8.190 nan 0.000 0.461 260 D N 1.319 121.709 120.400 -0.017 0.000 2.539 260 D HA 0.144 4.784 4.640 0.001 0.000 0.232 260 D C 1.341 177.638 176.300 -0.003 0.000 1.256 260 D CA 0.364 54.357 54.000 -0.012 0.000 0.810 260 D CB 0.672 41.468 40.800 -0.007 0.000 1.090 260 D HN 0.597 nan 8.370 nan 0.000 0.519 261 G N 0.692 109.488 108.800 -0.007 0.000 2.296 261 G HA2 -0.099 3.861 3.960 0.001 0.000 0.282 261 G HA3 -0.099 3.861 3.960 0.001 0.000 0.282 261 G C 1.288 176.187 174.900 -0.001 0.000 1.014 261 G CA 0.829 45.926 45.100 -0.005 0.000 0.812 261 G HN 1.441 nan 8.290 nan 0.000 0.508 262 G N -1.809 106.990 108.800 -0.001 0.000 2.179 262 G HA2 -0.200 3.760 3.960 0.001 0.000 0.260 262 G HA3 -0.200 3.760 3.960 0.001 0.000 0.260 262 G C 1.208 176.111 174.900 0.006 0.000 0.977 262 G CA 1.090 46.190 45.100 0.000 0.000 0.641 262 G HN 1.610 nan 8.290 nan 0.000 0.533 263 L N 2.123 123.356 121.223 0.016 0.000 2.013 263 L HA -0.051 4.290 4.340 0.001 0.000 0.212 263 L C 2.940 179.831 176.870 0.035 0.000 1.073 263 L CA 3.459 58.319 54.840 0.034 0.000 0.753 263 L CB -0.635 41.460 42.059 0.061 0.000 0.890 263 L HN 0.845 nan 8.230 nan 0.000 0.432 264 S N -1.458 114.260 115.700 0.030 0.000 2.500 264 S HA -0.116 4.354 4.470 0.001 0.000 0.239 264 S C 1.797 176.414 174.600 0.029 0.000 0.989 264 S CA 1.128 59.348 58.200 0.034 0.000 0.951 264 S CB -0.815 62.400 63.200 0.024 0.000 0.759 264 S HN 0.544 nan 8.310 nan 0.000 0.523 265 L N 1.255 122.488 121.223 0.018 0.000 2.558 265 L HA 0.252 4.592 4.340 0.001 0.000 0.225 265 L C 0.000 176.874 176.870 0.005 0.000 1.128 265 L CA -0.120 54.730 54.840 0.016 0.000 0.868 265 L CB -0.034 42.031 42.059 0.009 0.000 1.006 265 L HN 0.190 nan 8.230 nan 0.000 0.454 266 V N 0.508 120.412 119.914 -0.016 0.000 2.406 266 V HA 0.080 4.201 4.120 0.001 0.000 0.272 266 V C 0.162 176.215 176.094 -0.069 0.000 1.043 266 V CA -0.831 61.414 62.300 -0.091 0.000 0.915 266 V CB 0.453 32.215 31.823 -0.102 0.000 0.988 266 V HN 0.354 nan 8.190 nan 0.000 0.466 267 H N 3.394 122.468 119.070 0.008 0.000 2.597 267 H HA 0.723 5.280 4.556 0.002 0.000 0.370 267 H C 0.464 175.792 175.328 -0.000 0.000 1.281 267 H CA -0.012 56.041 56.048 0.007 0.000 1.422 267 H CB 0.331 30.096 29.762 0.006 0.000 1.524 267 H HN 0.744 nan 8.280 nan 0.000 0.607 268 A N 0.000 122.954 122.820 0.224 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.117 52.037 0.133 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