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 2q62_1_C DATA FIRST_RESID 9 DATA SEQUENCE DLPAANLQQL RLPDSASLRP AFSTHRPRIL ILYGSLRTVS YSRLLAEEAR DATA SEQUENCE RLLEFFGAEV KVFDPSGLPL PDAAPVSHPK VQELRELSIW SEGQVWVSPE DATA SEQUENCE RHGAMTGIMK AQIDWIPLST GSIRPTQGKT LAVMQVSGGS QSFNAVNQMR DATA SEQUENCE ILGRWMRMIT IPNQSSVAKA FQEFDANGRM KPSSYYDRVV DVMEELVKFT DATA SEQUENCE LLTRDCSAYL TDRYSERKES A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.290 176.300 -0.017 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 10 L N 0.784 121.997 121.223 -0.016 0.000 2.594 10 L HA 0.331 4.670 4.340 -0.001 0.000 0.245 10 L C -1.643 175.221 176.870 -0.011 0.000 1.460 10 L CA -1.278 53.548 54.840 -0.022 0.000 0.865 10 L CB 1.475 43.512 42.059 -0.037 0.000 1.131 10 L HN 0.255 nan 8.230 nan 0.000 0.506 11 P HA -0.109 nan 4.420 nan 0.000 0.226 11 P C 1.150 178.456 177.300 0.010 0.000 1.153 11 P CA 0.762 63.864 63.100 0.003 0.000 0.777 11 P CB 0.510 32.211 31.700 0.001 0.000 0.794 12 A N -0.616 122.208 122.820 0.007 0.000 2.218 12 A HA 0.465 4.785 4.320 -0.001 0.000 0.209 12 A C 1.339 178.947 177.584 0.040 0.000 1.168 12 A CA 0.256 52.305 52.037 0.019 0.000 0.804 12 A CB -0.470 18.536 19.000 0.011 0.000 0.834 12 A HN 0.292 nan 8.150 nan 0.000 0.482 13 A N 0.220 123.056 122.820 0.026 0.000 2.303 13 A HA 0.529 4.849 4.320 -0.001 0.000 0.317 13 A C -0.113 177.540 177.584 0.115 0.000 1.149 13 A CA -0.630 51.439 52.037 0.055 0.000 0.822 13 A CB 0.206 19.170 19.000 -0.059 0.000 1.131 13 A HN 0.182 nan 8.150 nan 0.000 0.493 14 N N 2.135 120.979 118.700 0.239 0.000 2.439 14 N HA 0.175 4.915 4.740 -0.001 0.000 0.243 14 N C 0.741 176.352 175.510 0.168 0.000 1.088 14 N CA -0.178 52.974 53.050 0.170 0.000 0.940 14 N CB 0.213 38.781 38.487 0.134 0.000 1.180 14 N HN 0.603 nan 8.380 nan 0.000 0.505 15 L N 1.761 123.038 121.223 0.090 0.000 2.265 15 L HA -0.166 4.174 4.340 -0.001 0.000 0.215 15 L C 1.783 178.695 176.870 0.070 0.000 1.117 15 L CA 0.747 55.627 54.840 0.067 0.000 0.782 15 L CB -0.154 41.926 42.059 0.036 0.000 0.914 15 L HN 0.449 nan 8.230 nan 0.000 0.441 16 Q N -0.470 119.370 119.800 0.066 0.000 2.230 16 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 16 Q C 1.967 178.004 176.000 0.062 0.000 0.963 16 Q CA 1.090 56.922 55.803 0.049 0.000 0.866 16 Q CB -0.103 28.652 28.738 0.027 0.000 0.931 16 Q HN 0.404 nan 8.270 nan 0.000 0.452 17 Q N -0.503 119.361 119.800 0.106 0.000 2.378 17 Q HA 0.241 4.581 4.340 -0.001 0.000 0.216 17 Q C 0.191 176.350 176.000 0.266 0.000 0.892 17 Q CA 0.003 55.876 55.803 0.118 0.000 0.931 17 Q CB 0.523 29.238 28.738 -0.039 0.000 1.086 17 Q HN 0.268 nan 8.270 nan 0.000 0.528 18 L N 2.032 123.410 121.223 0.257 0.000 2.453 18 L HA 0.161 4.501 4.340 -0.001 0.000 0.272 18 L C 0.017 176.941 176.870 0.090 0.000 1.182 18 L CA 0.367 55.292 54.840 0.141 0.000 0.858 18 L CB 0.413 42.489 42.059 0.028 0.000 1.120 18 L HN 0.001 nan 8.230 nan 0.000 0.474 19 R N 4.726 125.268 120.500 0.069 0.000 2.574 19 R HA 0.464 4.803 4.340 -0.001 0.000 0.288 19 R C -1.177 175.149 176.300 0.043 0.000 1.004 19 R CA -1.013 55.124 56.100 0.061 0.000 0.895 19 R CB 1.900 32.250 30.300 0.084 0.000 1.191 19 R HN 0.509 nan 8.270 nan 0.000 0.444 20 L N 3.671 124.917 121.223 0.040 0.000 2.455 20 L HA 0.222 4.561 4.340 -0.001 0.000 0.272 20 L C -1.707 175.206 176.870 0.072 0.000 1.174 20 L CA -1.715 53.146 54.840 0.036 0.000 0.869 20 L CB -0.239 41.834 42.059 0.024 0.000 1.130 20 L HN 0.200 nan 8.230 nan 0.000 0.474 21 P HA -0.042 nan 4.420 nan 0.000 0.263 21 P C -0.956 176.420 177.300 0.126 0.000 1.175 21 P CA 0.166 63.355 63.100 0.149 0.000 0.761 21 P CB 0.379 32.135 31.700 0.093 0.000 0.794 22 D N 1.099 121.594 120.400 0.159 0.000 2.453 22 D HA 0.197 4.836 4.640 -0.001 0.000 0.238 22 D C 0.869 177.114 176.300 -0.090 0.000 1.088 22 D CA -0.328 53.665 54.000 -0.010 0.000 0.854 22 D CB 0.686 41.437 40.800 -0.082 0.000 1.076 22 D HN 0.014 nan 8.370 nan 0.000 0.533 23 S N 2.419 118.085 115.700 -0.057 0.000 2.381 23 S HA -0.280 4.190 4.470 -0.001 0.000 0.230 23 S C 1.976 176.496 174.600 -0.133 0.000 1.052 23 S CA 1.642 59.798 58.200 -0.074 0.000 1.068 23 S CB -0.221 62.945 63.200 -0.056 0.000 0.918 23 S HN 0.716 nan 8.310 nan 0.000 0.448 24 A N 0.572 123.303 122.820 -0.148 0.000 2.019 24 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 24 A C 2.214 179.648 177.584 -0.249 0.000 1.164 24 A CA 1.678 53.614 52.037 -0.168 0.000 0.644 24 A CB -0.540 18.379 19.000 -0.134 0.000 0.805 24 A HN 0.461 nan 8.150 nan 0.000 0.449 25 S N -0.524 114.936 115.700 -0.401 0.000 2.489 25 S HA 0.096 4.566 4.470 -0.001 0.000 0.228 25 S C 1.364 175.655 174.600 -0.515 0.000 0.995 25 S CA 0.649 58.443 58.200 -0.676 0.000 0.934 25 S CB -0.195 62.108 63.200 -1.494 0.000 0.771 25 S HN 0.532 nan 8.310 nan 0.000 0.522 26 L N 0.262 121.307 121.223 -0.297 0.000 2.592 26 L HA 0.282 4.621 4.340 -0.001 0.000 0.227 26 L C 1.367 178.152 176.870 -0.142 0.000 1.127 26 L CA 0.343 55.118 54.840 -0.109 0.000 0.884 26 L CB 0.088 42.132 42.059 -0.026 0.000 1.065 26 L HN 0.033 nan 8.230 nan 0.000 0.457 27 R N 1.094 121.483 120.500 -0.186 0.000 2.782 27 R HA 0.253 4.593 4.340 -0.001 0.000 0.293 27 R C -2.457 173.717 176.300 -0.210 0.000 1.333 27 R CA -1.234 54.732 56.100 -0.225 0.000 1.479 27 R CB 0.553 30.731 30.300 -0.203 0.000 1.306 27 R HN -0.070 nan 8.270 nan 0.000 0.654 28 P HA 0.185 nan 4.420 nan 0.000 0.276 28 P C -0.535 176.679 177.300 -0.142 0.000 1.252 28 P CA -0.413 62.608 63.100 -0.131 0.000 0.802 28 P CB 0.844 32.494 31.700 -0.083 0.000 1.035 29 A N 1.663 124.435 122.820 -0.078 0.000 2.580 29 A HA -0.012 4.307 4.320 -0.001 0.000 0.244 29 A C 0.320 177.921 177.584 0.029 0.000 1.045 29 A CA -0.011 52.005 52.037 -0.035 0.000 0.761 29 A CB -1.270 17.735 19.000 0.008 0.000 0.962 29 A HN 0.484 nan 8.150 nan 0.000 0.512 30 F N 2.755 122.700 119.950 -0.008 0.000 2.623 30 F HA -0.002 4.525 4.527 -0.001 0.000 0.383 30 F C 1.434 177.243 175.800 0.015 0.000 1.077 30 F CA 0.366 58.362 58.000 -0.007 0.000 1.268 30 F CB 0.591 39.580 39.000 -0.018 0.000 1.053 30 F HN 0.622 nan 8.300 nan 0.000 0.571 31 S N 1.720 117.605 115.700 0.309 0.000 2.579 31 S HA 0.041 4.511 4.470 -0.001 0.000 0.275 31 S C 1.076 175.739 174.600 0.105 0.000 1.345 31 S CA -0.046 58.289 58.200 0.225 0.000 1.031 31 S CB 1.142 64.526 63.200 0.306 0.000 0.892 31 S HN 0.797 nan 8.310 nan 0.000 0.529 32 T N -1.134 113.501 114.554 0.135 0.000 3.010 32 T HA 0.166 4.516 4.350 -0.001 0.000 0.257 32 T C 0.389 175.110 174.700 0.034 0.000 1.020 32 T CA -0.184 61.940 62.100 0.039 0.000 0.938 32 T CB -0.455 68.445 68.868 0.052 0.000 1.049 32 T HN 0.819 nan 8.240 nan 0.000 0.522 33 H N 0.966 120.031 119.070 -0.009 0.000 2.690 33 H HA 0.553 5.108 4.556 -0.001 0.000 0.365 33 H C 0.004 175.323 175.328 -0.014 0.000 1.142 33 H CA -1.123 54.923 56.048 -0.002 0.000 1.417 33 H CB 0.487 30.253 29.762 0.006 0.000 1.446 33 H HN 0.005 nan 8.280 nan 0.000 0.599 34 R N 2.641 123.136 120.500 -0.007 0.000 2.522 34 R HA 0.075 4.415 4.340 -0.001 0.000 0.284 34 R C -2.277 173.944 176.300 -0.131 0.000 1.032 34 R CA -1.510 54.557 56.100 -0.055 0.000 1.049 34 R CB -0.161 30.167 30.300 0.047 0.000 0.956 34 R HN 0.589 nan 8.270 nan 0.000 0.422 35 P HA -0.041 nan 4.420 nan 0.000 0.263 35 P C -0.750 176.483 177.300 -0.110 0.000 1.195 35 P CA 0.372 63.369 63.100 -0.173 0.000 0.762 35 P CB 0.487 32.117 31.700 -0.117 0.000 0.799 36 R N 3.801 124.159 120.500 -0.237 0.000 2.220 36 R HA 0.364 4.704 4.340 -0.001 0.000 0.340 36 R C -0.102 175.980 176.300 -0.363 0.000 1.076 36 R CA -0.423 55.374 56.100 -0.504 0.000 0.920 36 R CB 0.308 29.860 30.300 -1.248 0.000 1.062 36 R HN 0.408 nan 8.270 nan 0.000 0.469 37 I N 4.649 125.224 120.570 0.008 0.000 2.362 37 I HA 0.238 4.408 4.170 -0.001 0.000 0.289 37 I C -0.002 176.340 176.117 0.375 0.000 0.994 37 I CA -0.735 60.652 61.300 0.144 0.000 1.158 37 I CB 1.456 39.546 38.000 0.150 0.000 1.315 37 I HN 0.532 nan 8.210 nan 0.000 0.451 38 L N 7.445 128.890 121.223 0.369 0.000 2.292 38 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 38 L C -0.716 176.357 176.870 0.339 0.000 1.065 38 L CA -0.461 54.637 54.840 0.429 0.000 0.806 38 L CB 1.179 43.486 42.059 0.412 0.000 1.175 38 L HN 0.458 nan 8.230 nan 0.000 0.431 39 I N 6.050 126.819 120.570 0.332 0.000 2.378 39 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 39 I C -0.547 175.792 176.117 0.370 0.000 0.992 39 I CA -0.528 60.974 61.300 0.338 0.000 1.154 39 I CB 1.775 39.954 38.000 0.298 0.000 1.315 39 I HN 0.476 nan 8.210 nan 0.000 0.448 40 L N 7.035 128.490 121.223 0.387 0.000 2.334 40 L HA 0.568 4.907 4.340 -0.001 0.000 0.276 40 L C -0.905 176.132 176.870 0.278 0.000 1.014 40 L CA -0.925 54.073 54.840 0.263 0.000 0.815 40 L CB 1.574 43.711 42.059 0.131 0.000 1.268 40 L HN 0.515 nan 8.230 nan 0.000 0.428 41 Y N -0.838 119.553 120.300 0.152 0.000 2.634 41 Y HA 0.773 5.322 4.550 -0.001 0.000 0.340 41 Y C 0.481 176.420 175.900 0.065 0.000 1.058 41 Y CA -1.275 56.890 58.100 0.107 0.000 1.081 41 Y CB 1.696 40.203 38.460 0.079 0.000 1.295 41 Y HN 0.444 nan 8.280 nan 0.000 0.487 42 G N 0.130 109.043 108.800 0.188 0.000 3.805 42 G HA2 0.380 4.340 3.960 -0.001 0.000 0.290 42 G HA3 0.380 4.340 3.960 -0.001 0.000 0.290 42 G C -0.739 174.211 174.900 0.084 0.000 1.077 42 G CA 0.099 45.243 45.100 0.074 0.000 0.852 42 G HN 0.632 nan 8.290 nan 0.000 0.531 43 S N -0.534 115.263 115.700 0.161 0.000 2.536 43 S HA 0.552 5.021 4.470 -0.001 0.000 0.271 43 S C -0.103 174.576 174.600 0.132 0.000 1.134 43 S CA -0.621 57.646 58.200 0.111 0.000 0.897 43 S CB 1.365 64.610 63.200 0.075 0.000 1.094 43 S HN 0.047 nan 8.310 nan 0.000 0.473 44 L N 3.064 124.315 121.223 0.047 0.000 3.014 44 L HA 0.390 4.729 4.340 -0.001 0.000 0.263 44 L C 0.827 177.690 176.870 -0.012 0.000 1.207 44 L CA -0.294 54.565 54.840 0.031 0.000 1.017 44 L CB 0.186 42.246 42.059 0.002 0.000 1.360 44 L HN 0.500 nan 8.230 nan 0.000 0.560 45 R N -0.088 120.391 120.500 -0.035 0.000 2.698 45 R HA 0.011 4.351 4.340 -0.001 0.000 0.266 45 R C 1.213 177.452 176.300 -0.102 0.000 1.026 45 R CA 0.189 56.243 56.100 -0.075 0.000 1.102 45 R CB 0.681 30.918 30.300 -0.105 0.000 0.978 45 R HN 0.049 nan 8.270 nan 0.000 0.436 46 T N 0.796 115.291 114.554 -0.099 0.000 2.708 46 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 46 T C 0.887 175.492 174.700 -0.158 0.000 1.037 46 T CA 0.934 62.972 62.100 -0.104 0.000 1.146 46 T CB 0.191 69.011 68.868 -0.080 0.000 0.865 46 T HN 0.260 nan 8.240 nan 0.000 0.435 47 V N 2.392 122.182 119.914 -0.208 0.000 2.288 47 V HA 0.462 4.581 4.120 -0.001 0.000 0.266 47 V C -0.035 175.754 176.094 -0.508 0.000 1.048 47 V CA -0.650 61.443 62.300 -0.345 0.000 0.842 47 V CB 0.825 32.453 31.823 -0.324 0.000 1.064 47 V HN 0.269 nan 8.190 nan 0.000 0.472 48 S N 3.985 119.392 115.700 -0.488 0.000 2.474 48 S HA 0.473 4.942 4.470 -0.001 0.000 0.321 48 S C 0.532 174.787 174.600 -0.575 0.000 1.080 48 S CA -0.516 57.416 58.200 -0.446 0.000 1.106 48 S CB 0.653 63.712 63.200 -0.236 0.000 0.984 48 S HN 0.529 nan 8.310 nan 0.000 0.464 49 Y N 3.144 123.285 120.300 -0.264 0.000 2.352 49 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 49 Y C 2.866 178.560 175.900 -0.343 0.000 1.136 49 Y CA 1.212 59.036 58.100 -0.459 0.000 1.227 49 Y CB -0.717 37.542 38.460 -0.335 0.000 0.991 49 Y HN 0.819 nan 8.280 nan 0.000 0.545 50 S N 0.152 115.818 115.700 -0.056 0.000 2.383 50 S HA -0.205 4.265 4.470 -0.001 0.000 0.227 50 S C 2.118 176.650 174.600 -0.113 0.000 1.026 50 S CA 1.043 59.250 58.200 0.010 0.000 0.981 50 S CB -0.428 62.841 63.200 0.115 0.000 0.818 50 S HN 0.451 nan 8.310 nan 0.000 0.472 51 R N 0.879 121.178 120.500 -0.335 0.000 2.075 51 R HA 0.116 4.455 4.340 -0.001 0.000 0.232 51 R C 2.361 178.421 176.300 -0.400 0.000 1.126 51 R CA 1.367 57.035 56.100 -0.720 0.000 0.963 51 R CB -0.443 29.359 30.300 -0.830 0.000 0.858 51 R HN 0.456 nan 8.270 nan 0.000 0.435 52 L N 0.596 121.611 121.223 -0.347 0.000 2.141 52 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 52 L C 2.371 179.228 176.870 -0.023 0.000 1.094 52 L CA 0.481 55.168 54.840 -0.255 0.000 0.763 52 L CB -0.334 41.416 42.059 -0.515 0.000 0.908 52 L HN 0.269 nan 8.230 nan 0.000 0.437 53 L N 0.086 121.301 121.223 -0.013 0.000 2.109 53 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 53 L C 2.633 179.599 176.870 0.159 0.000 1.086 53 L CA 1.846 56.832 54.840 0.244 0.000 0.760 53 L CB -0.717 41.499 42.059 0.261 0.000 0.910 53 L HN 0.118 nan 8.230 nan 0.000 0.437 54 A N -0.719 122.145 122.820 0.073 0.000 1.908 54 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 54 A C 2.152 179.792 177.584 0.093 0.000 1.181 54 A CA 1.805 53.902 52.037 0.100 0.000 0.627 54 A CB -0.541 18.506 19.000 0.078 0.000 0.818 54 A HN 0.535 nan 8.150 nan 0.000 0.445 55 E N -0.086 120.140 120.200 0.043 0.000 2.072 55 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 55 E C 1.954 178.626 176.600 0.120 0.000 0.985 55 E CA 0.991 57.429 56.400 0.064 0.000 0.801 55 E CB -0.323 29.389 29.700 0.021 0.000 0.750 55 E HN 0.620 nan 8.360 nan 0.000 0.452 56 E N 0.864 121.168 120.200 0.174 0.000 2.085 56 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 56 E C 2.029 178.725 176.600 0.160 0.000 0.994 56 E CA 0.999 57.526 56.400 0.211 0.000 0.801 56 E CB -0.246 29.643 29.700 0.315 0.000 0.743 56 E HN 0.198 nan 8.360 nan 0.000 0.453 57 A N 1.801 124.709 122.820 0.146 0.000 1.883 57 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 57 A C 2.245 179.911 177.584 0.137 0.000 1.186 57 A CA 1.823 53.939 52.037 0.131 0.000 0.624 57 A CB -0.590 18.496 19.000 0.143 0.000 0.822 57 A HN 0.172 nan 8.150 nan 0.000 0.444 58 R N -0.319 120.263 120.500 0.137 0.000 2.083 58 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 58 R C 2.358 178.728 176.300 0.116 0.000 1.137 58 R CA 1.844 58.024 56.100 0.134 0.000 0.951 58 R CB -0.315 30.058 30.300 0.123 0.000 0.851 58 R HN 0.543 nan 8.270 nan 0.000 0.434 59 R N -0.033 120.528 120.500 0.102 0.000 2.081 59 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 59 R C 2.292 178.627 176.300 0.057 0.000 1.131 59 R CA 1.089 57.239 56.100 0.084 0.000 0.960 59 R CB -0.271 30.079 30.300 0.083 0.000 0.856 59 R HN 0.197 nan 8.270 nan 0.000 0.436 60 L N 0.693 121.936 121.223 0.034 0.000 2.027 60 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 60 L C 2.269 179.103 176.870 -0.061 0.000 1.074 60 L CA 1.553 56.337 54.840 -0.093 0.000 0.745 60 L CB -1.016 41.031 42.059 -0.019 0.000 0.898 60 L HN 0.200 nan 8.230 nan 0.000 0.433 61 L N -0.728 120.589 121.223 0.157 0.000 2.042 61 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 61 L C 2.472 179.455 176.870 0.188 0.000 1.076 61 L CA 1.237 56.237 54.840 0.267 0.000 0.749 61 L CB -0.432 41.760 42.059 0.222 0.000 0.893 61 L HN 0.345 nan 8.230 nan 0.000 0.432 62 E N -0.486 119.788 120.200 0.124 0.000 2.110 62 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 62 E C 2.014 178.639 176.600 0.042 0.000 0.988 62 E CA 1.320 57.774 56.400 0.090 0.000 0.804 62 E CB -0.185 29.567 29.700 0.088 0.000 0.745 62 E HN 0.405 nan 8.360 nan 0.000 0.458 63 F N 0.744 120.620 119.950 -0.123 0.000 2.095 63 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 63 F C 1.722 177.433 175.800 -0.148 0.000 1.104 63 F CA 1.485 59.364 58.000 -0.202 0.000 1.232 63 F CB -0.303 38.467 39.000 -0.383 0.000 0.987 63 F HN -0.076 nan 8.300 nan 0.000 0.475 64 F N 0.367 120.360 119.950 0.072 0.000 2.451 64 F HA 0.097 4.623 4.527 -0.002 0.000 0.299 64 F C 2.018 177.746 175.800 -0.121 0.000 1.101 64 F CA 0.673 58.656 58.000 -0.029 0.000 1.436 64 F CB -0.397 38.664 39.000 0.102 0.000 1.074 64 F HN 0.248 nan 8.300 nan 0.000 0.553 65 G N 0.002 108.829 108.800 0.044 0.000 2.154 65 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.186 65 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.186 65 G C 0.099 175.021 174.900 0.038 0.000 1.000 65 G CA -0.352 44.747 45.100 -0.001 0.000 0.664 65 G HN 0.548 nan 8.290 nan 0.000 0.513 66 A N -0.036 122.839 122.820 0.092 0.000 2.351 66 A HA 0.671 4.990 4.320 -0.001 0.000 0.257 66 A C 0.415 178.073 177.584 0.124 0.000 1.087 66 A CA 0.406 52.500 52.037 0.095 0.000 0.798 66 A CB 0.564 19.641 19.000 0.129 0.000 1.033 66 A HN 0.610 nan 8.150 nan 0.000 0.488 67 E N 1.317 121.614 120.200 0.161 0.000 2.130 67 E HA 0.482 4.832 4.350 -0.001 0.000 0.284 67 E C -1.356 175.464 176.600 0.367 0.000 1.018 67 E CA -0.348 56.208 56.400 0.260 0.000 0.817 67 E CB 0.770 30.686 29.700 0.360 0.000 1.078 67 E HN 0.364 nan 8.360 nan 0.000 0.396 68 V N 5.262 125.354 119.914 0.297 0.000 2.555 68 V HA 0.387 4.507 4.120 -0.001 0.000 0.302 68 V C -0.334 175.904 176.094 0.239 0.000 1.038 68 V CA -0.779 61.704 62.300 0.305 0.000 0.887 68 V CB 1.818 33.769 31.823 0.213 0.000 0.991 68 V HN 0.637 nan 8.190 nan 0.000 0.434 69 K N 3.291 123.842 120.400 0.252 0.000 2.376 69 K HA 0.693 5.013 4.320 -0.001 0.000 0.257 69 K C -1.469 175.242 176.600 0.184 0.000 0.939 69 K CA -0.672 55.665 56.287 0.083 0.000 0.809 69 K CB 2.550 34.924 32.500 -0.209 0.000 1.121 69 K HN 0.424 nan 8.250 nan 0.000 0.425 70 V N 4.190 124.207 119.914 0.172 0.000 2.370 70 V HA 0.284 4.403 4.120 -0.001 0.000 0.283 70 V C -0.616 175.634 176.094 0.259 0.000 1.023 70 V CA -0.811 61.636 62.300 0.245 0.000 0.857 70 V CB 0.713 32.668 31.823 0.221 0.000 0.985 70 V HN 0.589 nan 8.190 nan 0.000 0.443 71 F N 4.647 124.664 119.950 0.112 0.000 2.420 71 F HA 0.447 4.973 4.527 -0.001 0.000 0.352 71 F C 0.258 176.048 175.800 -0.016 0.000 1.108 71 F CA -0.805 57.209 58.000 0.023 0.000 1.162 71 F CB 0.909 39.899 39.000 -0.015 0.000 1.118 71 F HN 0.547 nan 8.300 nan 0.000 0.510 72 D N 8.694 128.716 120.400 -0.631 0.000 2.339 72 D HA 0.236 4.876 4.640 -0.001 0.000 0.241 72 D C -1.929 173.719 176.300 -1.087 0.000 1.183 72 D CA -2.490 51.168 54.000 -0.570 0.000 0.859 72 D CB 1.567 42.202 40.800 -0.275 0.000 1.067 72 D HN 0.310 nan 8.370 nan 0.000 0.484 73 P HA -0.002 nan 4.420 nan 0.000 0.249 73 P C 0.348 177.477 177.300 -0.286 0.000 1.229 73 P CA -0.135 62.635 63.100 -0.550 0.000 0.788 73 P CB 0.171 31.701 31.700 -0.283 0.000 1.072 74 S N 0.541 116.091 115.700 -0.251 0.000 2.596 74 S HA 0.279 4.749 4.470 -0.001 0.000 0.298 74 S C 1.559 176.097 174.600 -0.104 0.000 1.255 74 S CA 1.024 59.144 58.200 -0.132 0.000 1.083 74 S CB -1.178 61.964 63.200 -0.098 0.000 0.837 74 S HN 0.482 nan 8.310 nan 0.000 0.499 75 G N 3.210 111.982 108.800 -0.048 0.000 2.175 75 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 75 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 75 G C -0.002 174.900 174.900 0.003 0.000 0.982 75 G CA 0.113 45.214 45.100 0.002 0.000 0.641 75 G HN 0.945 nan 8.290 nan 0.000 0.527 76 L N 2.962 124.169 121.223 -0.027 0.000 2.477 76 L HA 0.530 4.869 4.340 -0.001 0.000 0.272 76 L C -1.181 175.656 176.870 -0.055 0.000 1.157 76 L CA -1.331 53.481 54.840 -0.047 0.000 0.889 76 L CB 0.185 42.280 42.059 0.061 0.000 1.158 76 L HN 0.050 nan 8.230 nan 0.000 0.473 77 P HA 0.160 nan 4.420 nan 0.000 0.274 77 P C -0.706 176.751 177.300 0.261 0.000 1.246 77 P CA -0.484 62.600 63.100 -0.026 0.000 0.795 77 P CB 0.456 32.064 31.700 -0.153 0.000 1.006 78 L N 2.171 123.494 121.223 0.167 0.000 2.456 78 L HA 0.147 4.487 4.340 -0.001 0.000 0.272 78 L C -1.896 175.005 176.870 0.052 0.000 1.189 78 L CA -1.694 53.211 54.840 0.108 0.000 0.846 78 L CB -0.585 41.480 42.059 0.010 0.000 1.111 78 L HN 0.227 nan 8.230 nan 0.000 0.475 79 P HA -0.090 nan 4.420 nan 0.000 0.259 79 P C -0.292 176.615 177.300 -0.654 0.000 1.163 79 P CA 0.617 63.011 63.100 -1.177 0.000 0.760 79 P CB 0.241 31.383 31.700 -0.929 0.000 0.762 80 D N 1.275 121.242 120.400 -0.721 0.000 2.946 80 D HA -0.232 4.407 4.640 -0.001 0.000 0.202 80 D C 0.724 177.032 176.300 0.012 0.000 1.068 80 D CA 1.633 55.515 54.000 -0.197 0.000 1.011 80 D CB -1.480 39.209 40.800 -0.186 0.000 1.105 80 D HN 0.507 nan 8.370 nan 0.000 0.425 81 A N -0.178 122.697 122.820 0.091 0.000 2.307 81 A HA 0.578 4.897 4.320 -0.001 0.000 0.218 81 A C 0.926 178.599 177.584 0.150 0.000 1.228 81 A CA 1.272 53.369 52.037 0.100 0.000 0.857 81 A CB 0.416 19.459 19.000 0.072 0.000 0.897 81 A HN 0.590 nan 8.150 nan 0.000 0.495 82 A N -0.185 122.786 122.820 0.252 0.000 2.610 82 A HA 0.700 5.019 4.320 -0.001 0.000 0.291 82 A C -3.142 174.592 177.584 0.250 0.000 1.086 82 A CA -1.279 50.881 52.037 0.204 0.000 0.677 82 A CB 0.549 19.619 19.000 0.116 0.000 1.278 82 A HN 0.054 nan 8.150 nan 0.000 0.414 83 P HA 0.297 nan 4.420 nan 0.000 0.274 83 P C 1.183 178.550 177.300 0.111 0.000 1.246 83 P CA 0.155 63.343 63.100 0.146 0.000 0.795 83 P CB 0.580 32.335 31.700 0.090 0.000 1.006 84 V N -1.233 118.754 119.914 0.122 0.000 3.026 84 V HA -0.150 3.969 4.120 -0.001 0.000 0.265 84 V C 1.631 177.705 176.094 -0.034 0.000 1.121 84 V CA 1.920 64.246 62.300 0.043 0.000 1.142 84 V CB -2.023 29.873 31.823 0.122 0.000 0.730 84 V HN 0.615 nan 8.190 nan 0.000 0.503 85 S N -0.883 114.817 115.700 0.000 0.000 2.603 85 S HA 0.025 4.495 4.470 -0.001 0.000 0.220 85 S C 0.840 175.420 174.600 -0.033 0.000 0.967 85 S CA 0.098 58.287 58.200 -0.018 0.000 0.920 85 S CB -1.099 62.097 63.200 -0.008 0.000 0.773 85 S HN 0.855 nan 8.310 nan 0.000 0.529 86 H N 3.121 122.111 119.070 -0.133 0.000 3.001 86 H HA 0.155 4.710 4.556 -0.001 0.000 0.334 86 H C -1.691 173.553 175.328 -0.141 0.000 1.034 86 H CA -0.774 55.191 56.048 -0.138 0.000 1.420 86 H CB 0.548 30.194 29.762 -0.194 0.000 1.405 86 H HN -0.054 nan 8.280 nan 0.000 0.593 87 P HA -0.272 nan 4.420 nan 0.000 0.217 87 P C 1.039 178.337 177.300 -0.003 0.000 1.158 87 P CA 1.761 64.730 63.100 -0.217 0.000 0.887 87 P CB 0.264 31.782 31.700 -0.302 0.000 0.792 88 K N -0.941 119.597 120.400 0.230 0.000 2.167 88 K HA 0.026 4.346 4.320 -0.001 0.000 0.203 88 K C 2.007 178.645 176.600 0.063 0.000 1.052 88 K CA 0.759 57.183 56.287 0.228 0.000 0.956 88 K CB -1.059 31.581 32.500 0.234 0.000 0.735 88 K HN 0.118 nan 8.250 nan 0.000 0.451 89 V N 1.602 121.430 119.914 -0.143 0.000 2.379 89 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 89 V C 2.686 178.630 176.094 -0.251 0.000 1.044 89 V CA 1.691 63.706 62.300 -0.474 0.000 1.036 89 V CB -0.448 30.820 31.823 -0.925 0.000 0.664 89 V HN 0.388 nan 8.190 nan 0.000 0.453 90 Q N 0.231 119.947 119.800 -0.139 0.000 2.084 90 Q HA -0.283 4.056 4.340 -0.001 0.000 0.202 90 Q C 2.309 178.265 176.000 -0.072 0.000 0.978 90 Q CA 2.206 57.957 55.803 -0.086 0.000 0.844 90 Q CB -0.164 28.539 28.738 -0.058 0.000 0.898 90 Q HN 0.772 nan 8.270 nan 0.000 0.426 91 E N -0.007 120.170 120.200 -0.039 0.000 2.058 91 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 91 E C 2.113 178.630 176.600 -0.139 0.000 0.997 91 E CA 1.290 57.689 56.400 -0.003 0.000 0.801 91 E CB -0.163 29.634 29.700 0.161 0.000 0.746 91 E HN 0.383 nan 8.360 nan 0.000 0.450 92 L N 1.352 122.354 121.223 -0.369 0.000 2.017 92 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 92 L C 2.380 179.060 176.870 -0.318 0.000 1.073 92 L CA 1.781 56.175 54.840 -0.743 0.000 0.745 92 L CB -0.402 41.099 42.059 -0.930 0.000 0.894 92 L HN 0.022 nan 8.230 nan 0.000 0.432 93 R N -0.449 119.940 120.500 -0.186 0.000 2.073 93 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 93 R C 2.185 178.477 176.300 -0.014 0.000 1.134 93 R CA 1.766 57.826 56.100 -0.066 0.000 0.952 93 R CB -0.385 29.896 30.300 -0.031 0.000 0.850 93 R HN 0.531 nan 8.270 nan 0.000 0.433 94 E N 0.647 120.837 120.200 -0.018 0.000 2.110 94 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 94 E C 2.080 178.733 176.600 0.088 0.000 0.988 94 E CA 0.972 57.391 56.400 0.032 0.000 0.804 94 E CB -0.087 29.619 29.700 0.009 0.000 0.745 94 E HN 0.287 nan 8.360 nan 0.000 0.458 95 L N 0.453 121.697 121.223 0.035 0.000 2.017 95 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 95 L C 2.710 179.741 176.870 0.269 0.000 1.073 95 L CA 1.037 55.951 54.840 0.124 0.000 0.745 95 L CB -0.453 41.612 42.059 0.009 0.000 0.894 95 L HN 0.131 nan 8.230 nan 0.000 0.432 96 S N 0.113 115.892 115.700 0.131 0.000 2.368 96 S HA -0.165 4.305 4.470 -0.001 0.000 0.225 96 S C 1.965 176.663 174.600 0.164 0.000 1.030 96 S CA 1.248 59.539 58.200 0.152 0.000 0.999 96 S CB -0.245 63.011 63.200 0.093 0.000 0.844 96 S HN 0.282 nan 8.310 nan 0.000 0.459 97 I N -0.102 120.557 120.570 0.149 0.000 2.226 97 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 97 I C 2.191 178.411 176.117 0.171 0.000 1.100 97 I CA 1.593 62.973 61.300 0.133 0.000 1.374 97 I CB -0.386 37.680 38.000 0.111 0.000 1.057 97 I HN 0.558 nan 8.210 nan 0.000 0.413 98 W N 2.534 123.857 121.300 0.038 0.000 2.358 98 W HA -0.150 4.509 4.660 -0.001 0.000 0.303 98 W C 1.950 178.510 176.519 0.068 0.000 1.208 98 W CA 1.133 58.508 57.345 0.049 0.000 1.274 98 W CB -0.335 29.153 29.460 0.047 0.000 1.138 98 W HN 0.126 nan 8.180 nan 0.000 0.515 99 S N 0.961 116.666 115.700 0.009 0.000 2.566 99 S HA -0.063 4.406 4.470 -0.001 0.000 0.280 99 S C 0.604 175.054 174.600 -0.250 0.000 1.343 99 S CA 0.505 58.538 58.200 -0.277 0.000 1.036 99 S CB 1.207 64.457 63.200 0.082 0.000 0.866 99 S HN 0.514 nan 8.310 nan 0.000 0.526 100 E N 1.365 121.400 120.200 -0.276 0.000 2.413 100 E HA 0.285 4.634 4.350 -0.001 0.000 0.203 100 E C 0.820 177.378 176.600 -0.069 0.000 0.957 100 E CA 0.243 56.560 56.400 -0.137 0.000 0.950 100 E CB 0.685 30.299 29.700 -0.144 0.000 0.957 100 E HN 0.842 nan 8.360 nan 0.000 0.497 101 G N 0.165 108.927 108.800 -0.064 0.000 2.682 101 G HA2 0.541 4.501 3.960 -0.001 0.000 0.290 101 G HA3 0.541 4.501 3.960 -0.001 0.000 0.290 101 G C -1.550 173.364 174.900 0.023 0.000 1.425 101 G CA -0.573 44.514 45.100 -0.022 0.000 0.807 101 G HN -0.089 nan 8.290 nan 0.000 0.482 102 Q N -1.007 118.794 119.800 0.001 0.000 2.418 102 Q HA 0.591 4.930 4.340 -0.001 0.000 0.282 102 Q C -1.550 174.426 176.000 -0.040 0.000 1.044 102 Q CA -0.930 54.908 55.803 0.059 0.000 0.813 102 Q CB 3.321 32.142 28.738 0.139 0.000 1.428 102 Q HN 0.365 nan 8.270 nan 0.000 0.402 103 V N 1.296 121.273 119.914 0.105 0.000 2.487 103 V HA 0.465 4.584 4.120 -0.001 0.000 0.298 103 V C -1.279 175.014 176.094 0.331 0.000 1.028 103 V CA -0.685 61.677 62.300 0.105 0.000 0.860 103 V CB 1.089 33.006 31.823 0.156 0.000 0.991 103 V HN 0.622 nan 8.190 nan 0.000 0.427 104 W N 3.846 125.213 121.300 0.111 0.000 2.475 104 W HA 0.694 5.353 4.660 -0.001 0.000 0.317 104 W C -0.660 175.933 176.519 0.123 0.000 1.046 104 W CA -1.265 56.151 57.345 0.118 0.000 1.215 104 W CB 1.548 31.066 29.460 0.095 0.000 1.335 104 W HN 0.249 nan 8.180 nan 0.000 0.471 105 V N 3.037 123.171 119.914 0.366 0.000 2.349 105 V HA 0.374 4.494 4.120 -0.001 0.000 0.284 105 V C -0.045 176.192 176.094 0.237 0.000 1.014 105 V CA -0.751 61.712 62.300 0.272 0.000 0.826 105 V CB 1.171 33.148 31.823 0.255 0.000 1.009 105 V HN 0.476 nan 8.190 nan 0.000 0.431 106 S N 6.441 122.257 115.700 0.193 0.000 2.472 106 S HA 0.716 5.186 4.470 -0.001 0.000 0.303 106 S C -2.668 172.001 174.600 0.114 0.000 1.099 106 S CA -1.649 56.638 58.200 0.145 0.000 1.077 106 S CB 2.025 65.302 63.200 0.129 0.000 1.031 106 S HN 0.485 nan 8.310 nan 0.000 0.487 107 P HA 0.139 nan 4.420 nan 0.000 0.270 107 P C -1.039 176.291 177.300 0.051 0.000 1.223 107 P CA -0.109 63.031 63.100 0.068 0.000 0.785 107 P CB 0.298 32.027 31.700 0.050 0.000 0.923 108 E N 1.740 121.961 120.200 0.035 0.000 2.081 108 E HA 0.307 4.656 4.350 -0.001 0.000 0.281 108 E C -0.600 175.999 176.600 -0.001 0.000 0.986 108 E CA -0.780 55.635 56.400 0.025 0.000 0.796 108 E CB 0.399 30.110 29.700 0.018 0.000 1.085 108 E HN 0.111 nan 8.360 nan 0.000 0.398 109 R N 3.214 123.706 120.500 -0.014 0.000 2.439 109 R HA 0.223 4.562 4.340 -0.001 0.000 0.310 109 R C -0.887 175.384 176.300 -0.050 0.000 0.955 109 R CA -0.369 55.668 56.100 -0.105 0.000 0.853 109 R CB 0.420 30.649 30.300 -0.118 0.000 1.171 109 R HN 0.648 nan 8.270 nan 0.000 0.449 110 H N 3.096 122.175 119.070 0.017 0.000 2.626 110 H HA -0.181 4.374 4.556 -0.001 0.000 0.317 110 H C 0.747 176.083 175.328 0.014 0.000 1.140 110 H CA 1.397 57.452 56.048 0.012 0.000 1.134 110 H CB -1.358 28.408 29.762 0.007 0.000 1.486 110 H HN 1.097 nan 8.280 nan 0.000 0.417 111 G N -1.522 107.338 108.800 0.100 0.000 2.225 111 G HA2 0.024 3.983 3.960 -0.001 0.000 0.267 111 G HA3 0.024 3.983 3.960 -0.001 0.000 0.267 111 G C 0.314 175.254 174.900 0.066 0.000 1.024 111 G CA 0.883 46.026 45.100 0.070 0.000 0.784 111 G HN 1.439 nan 8.290 nan 0.000 0.507 112 A N -0.804 122.055 122.820 0.065 0.000 2.610 112 A HA 0.893 5.213 4.320 -0.001 0.000 0.291 112 A C 0.192 177.808 177.584 0.053 0.000 1.086 112 A CA -0.042 52.030 52.037 0.059 0.000 0.677 112 A CB 0.688 19.722 19.000 0.057 0.000 1.278 112 A HN 1.761 nan 8.150 nan 0.000 0.414 113 M N 0.198 119.831 119.600 0.055 0.000 2.245 113 M HA 0.385 4.864 4.480 -0.001 0.000 0.312 113 M C 0.014 176.333 176.300 0.032 0.000 1.070 113 M CA 0.682 56.014 55.300 0.052 0.000 1.162 113 M CB -0.242 32.394 32.600 0.060 0.000 1.448 113 M HN 0.529 nan 8.290 nan 0.000 0.446 114 T N 1.668 116.237 114.554 0.025 0.000 2.899 114 T HA 0.365 4.715 4.350 -0.001 0.000 0.284 114 T C 1.334 176.032 174.700 -0.003 0.000 1.004 114 T CA 0.192 62.299 62.100 0.012 0.000 1.043 114 T CB 1.377 70.254 68.868 0.015 0.000 1.013 114 T HN 0.866 nan 8.240 nan 0.000 0.518 115 G N 1.247 110.046 108.800 -0.002 0.000 2.442 115 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.219 115 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.219 115 G C 1.499 176.385 174.900 -0.022 0.000 1.141 115 G CA 0.604 45.696 45.100 -0.015 0.000 0.763 115 G HN 0.746 nan 8.290 nan 0.000 0.554 116 I N -0.030 120.531 120.570 -0.015 0.000 2.179 116 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 116 I C 2.715 178.807 176.117 -0.041 0.000 1.088 116 I CA 1.526 62.814 61.300 -0.019 0.000 1.357 116 I CB -0.227 37.760 38.000 -0.022 0.000 1.051 116 I HN 0.217 nan 8.210 nan 0.000 0.409 117 M N 1.203 120.775 119.600 -0.047 0.000 2.065 117 M HA -0.240 4.239 4.480 -0.001 0.000 0.259 117 M C 2.136 178.344 176.300 -0.154 0.000 1.069 117 M CA 1.971 57.217 55.300 -0.091 0.000 1.110 117 M CB -0.319 32.257 32.600 -0.040 0.000 1.328 117 M HN -0.139 nan 8.290 nan 0.000 0.405 118 K N 0.172 120.506 120.400 -0.111 0.000 2.097 118 K HA 0.092 4.411 4.320 -0.001 0.000 0.205 118 K C 1.830 178.356 176.600 -0.123 0.000 1.050 118 K CA 1.696 57.905 56.287 -0.130 0.000 0.938 118 K CB -0.861 31.586 32.500 -0.090 0.000 0.718 118 K HN 0.419 nan 8.250 nan 0.000 0.442 119 A N 0.588 123.361 122.820 -0.079 0.000 1.933 119 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 119 A C 2.078 179.686 177.584 0.040 0.000 1.175 119 A CA 1.740 53.748 52.037 -0.048 0.000 0.628 119 A CB -0.512 18.491 19.000 0.005 0.000 0.814 119 A HN 0.518 nan 8.150 nan 0.000 0.444 120 Q N -0.622 119.187 119.800 0.016 0.000 2.050 120 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 120 Q C 1.975 177.938 176.000 -0.061 0.000 0.980 120 Q CA 1.463 57.276 55.803 0.016 0.000 0.840 120 Q CB -0.286 28.411 28.738 -0.069 0.000 0.898 120 Q HN 0.636 nan 8.270 nan 0.000 0.424 121 I N 1.191 121.640 120.570 -0.202 0.000 2.353 121 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 121 I C 1.567 177.632 176.117 -0.087 0.000 1.119 121 I CA 1.132 62.303 61.300 -0.216 0.000 1.417 121 I CB -1.285 36.474 38.000 -0.402 0.000 1.078 121 I HN 0.152 nan 8.210 nan 0.000 0.421 122 D N 0.259 120.594 120.400 -0.109 0.000 2.172 122 D HA -0.242 4.397 4.640 -0.001 0.000 0.196 122 D C 2.109 178.343 176.300 -0.111 0.000 0.999 122 D CA 1.364 55.279 54.000 -0.142 0.000 0.856 122 D CB -0.412 40.241 40.800 -0.244 0.000 0.934 122 D HN 0.461 nan 8.370 nan 0.000 0.453 123 W N 0.554 121.807 121.300 -0.078 0.000 2.699 123 W HA 0.130 4.789 4.660 -0.001 0.000 0.249 123 W C 0.495 176.979 176.519 -0.057 0.000 1.280 123 W CA -0.289 57.017 57.345 -0.066 0.000 1.345 123 W CB 0.091 29.504 29.460 -0.079 0.000 1.128 123 W HN -0.146 nan 8.180 nan 0.000 0.642 124 I N 3.185 123.851 120.570 0.160 0.000 2.325 124 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 124 I C -1.678 174.496 176.117 0.095 0.000 1.019 124 I CA -2.070 59.294 61.300 0.105 0.000 1.302 124 I CB 0.733 38.772 38.000 0.065 0.000 1.401 124 I HN -0.404 nan 8.210 nan 0.000 0.485 125 P HA 0.223 nan 4.420 nan 0.000 0.284 125 P C 0.645 177.993 177.300 0.079 0.000 1.258 125 P CA -0.560 62.588 63.100 0.081 0.000 0.824 125 P CB 1.715 33.463 31.700 0.079 0.000 1.038 126 L N 0.201 121.469 121.223 0.075 0.000 2.131 126 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 126 L C 1.231 178.136 176.870 0.058 0.000 1.092 126 L CA 1.619 56.503 54.840 0.072 0.000 0.759 126 L CB -0.282 41.817 42.059 0.067 0.000 0.903 126 L HN 0.592 nan 8.230 nan 0.000 0.435 127 S N -2.318 113.413 115.700 0.053 0.000 2.541 127 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 127 S C -0.528 174.099 174.600 0.045 0.000 1.133 127 S CA -0.620 57.607 58.200 0.045 0.000 0.876 127 S CB 2.382 65.603 63.200 0.035 0.000 1.105 127 S HN -0.017 nan 8.310 nan 0.000 0.470 128 T N 1.254 115.834 114.554 0.043 0.000 3.050 128 T HA 0.618 4.967 4.350 -0.001 0.000 0.310 128 T C 0.923 175.643 174.700 0.033 0.000 0.978 128 T CA 0.904 63.028 62.100 0.040 0.000 1.013 128 T CB 0.033 68.929 68.868 0.047 0.000 1.000 128 T HN 2.416 nan 8.240 nan 0.000 0.447 129 G N 4.338 113.156 108.800 0.029 0.000 2.622 129 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.307 129 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.307 129 G C 1.276 176.190 174.900 0.022 0.000 1.226 129 G CA 1.127 46.241 45.100 0.024 0.000 0.997 129 G HN 1.913 nan 8.290 nan 0.000 0.551 130 S N -0.124 115.588 115.700 0.021 0.000 2.562 130 S HA 0.390 4.859 4.470 -0.001 0.000 0.221 130 S C 1.194 175.808 174.600 0.023 0.000 0.975 130 S CA 0.762 58.973 58.200 0.019 0.000 0.918 130 S CB 0.023 63.233 63.200 0.017 0.000 0.772 130 S HN 0.650 nan 8.310 nan 0.000 0.531 131 I N 2.828 123.415 120.570 0.029 0.000 2.428 131 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 131 I C 0.080 176.219 176.117 0.038 0.000 1.019 131 I CA -0.591 60.729 61.300 0.034 0.000 1.351 131 I CB 0.707 38.730 38.000 0.039 0.000 1.412 131 I HN -0.013 nan 8.210 nan 0.000 0.513 132 R N 6.826 127.349 120.500 0.039 0.000 2.310 132 R HA 0.293 4.632 4.340 -0.001 0.000 0.316 132 R C -2.122 174.211 176.300 0.054 0.000 1.004 132 R CA -2.026 54.100 56.100 0.043 0.000 0.900 132 R CB 0.781 31.102 30.300 0.035 0.000 1.152 132 R HN 0.329 nan 8.270 nan 0.000 0.513 133 P HA -0.123 nan 4.420 nan 0.000 0.219 133 P C 0.981 178.336 177.300 0.092 0.000 1.146 133 P CA 1.431 64.578 63.100 0.078 0.000 0.808 133 P CB 0.515 32.263 31.700 0.081 0.000 0.779 134 T N -7.080 107.530 114.554 0.093 0.000 2.966 134 T HA 0.077 4.427 4.350 -0.001 0.000 0.254 134 T C 0.778 175.523 174.700 0.075 0.000 0.961 134 T CA -0.345 61.821 62.100 0.109 0.000 0.915 134 T CB -0.669 68.296 68.868 0.162 0.000 1.186 134 T HN -0.017 nan 8.240 nan 0.000 0.505 135 Q N 1.435 121.270 119.800 0.058 0.000 2.283 135 Q HA 0.346 4.685 4.340 -0.001 0.000 0.301 135 Q C 1.400 177.416 176.000 0.026 0.000 1.063 135 Q CA 1.393 57.218 55.803 0.037 0.000 0.952 135 Q CB -0.284 28.469 28.738 0.025 0.000 1.166 135 Q HN 0.722 nan 8.270 nan 0.000 0.381 136 G N 3.296 112.106 108.800 0.017 0.000 2.205 136 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.261 136 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.261 136 G C -0.168 174.743 174.900 0.018 0.000 0.980 136 G CA 0.454 45.563 45.100 0.014 0.000 0.632 136 G HN 0.582 nan 8.290 nan 0.000 0.533 137 K N 1.431 121.841 120.400 0.016 0.000 2.126 137 K HA 0.511 4.830 4.320 -0.001 0.000 0.257 137 K C 1.011 177.605 176.600 -0.010 0.000 1.007 137 K CA 0.248 56.540 56.287 0.008 0.000 0.928 137 K CB 0.645 33.155 32.500 0.016 0.000 1.013 137 K HN 0.331 nan 8.250 nan 0.000 0.473 138 T N -0.474 114.071 114.554 -0.015 0.000 2.882 138 T HA 0.454 4.803 4.350 -0.001 0.000 0.287 138 T C -0.444 174.185 174.700 -0.119 0.000 1.014 138 T CA -0.900 61.177 62.100 -0.039 0.000 1.049 138 T CB 0.737 69.609 68.868 0.006 0.000 1.001 138 T HN 0.328 nan 8.240 nan 0.000 0.525 139 L N 0.997 122.104 121.223 -0.194 0.000 2.464 139 L HA 0.762 5.101 4.340 -0.001 0.000 0.266 139 L C -0.985 175.706 176.870 -0.299 0.000 0.965 139 L CA -0.826 53.813 54.840 -0.334 0.000 0.833 139 L CB 1.682 43.431 42.059 -0.516 0.000 1.296 139 L HN 1.072 nan 8.230 nan 0.000 0.405 140 A N 4.569 127.228 122.820 -0.267 0.000 2.318 140 A HA 0.769 5.088 4.320 -0.001 0.000 0.324 140 A C -0.832 176.658 177.584 -0.157 0.000 1.170 140 A CA -0.248 51.681 52.037 -0.180 0.000 0.810 140 A CB 1.319 20.264 19.000 -0.092 0.000 1.198 140 A HN 1.253 nan 8.150 nan 0.000 0.484 141 V N 0.704 120.562 119.914 -0.093 0.000 2.547 141 V HA 0.907 5.026 4.120 -0.001 0.000 0.299 141 V C -0.336 175.807 176.094 0.082 0.000 1.040 141 V CA -0.749 61.562 62.300 0.018 0.000 0.913 141 V CB 1.045 32.898 31.823 0.050 0.000 0.992 141 V HN 0.881 nan 8.190 nan 0.000 0.449 142 M N 4.299 123.983 119.600 0.140 0.000 2.531 142 M HA 0.636 5.116 4.480 -0.001 0.000 0.286 142 M C -1.006 175.385 176.300 0.152 0.000 1.232 142 M CA -0.546 54.837 55.300 0.139 0.000 0.877 142 M CB 2.679 35.361 32.600 0.137 0.000 1.726 142 M HN 0.953 nan 8.290 nan 0.000 0.463 143 Q N 0.690 120.565 119.800 0.126 0.000 2.495 143 Q HA 0.918 5.257 4.340 -0.001 0.000 0.287 143 Q C -1.939 174.104 176.000 0.071 0.000 1.078 143 Q CA -1.000 54.865 55.803 0.103 0.000 0.793 143 Q CB 3.131 31.921 28.738 0.085 0.000 1.459 143 Q HN 0.596 nan 8.270 nan 0.000 0.422 144 V N 0.710 120.662 119.914 0.063 0.000 3.007 144 V HA 0.877 4.997 4.120 -0.001 0.000 0.311 144 V C -1.609 174.499 176.094 0.023 0.000 1.120 144 V CA 0.151 62.475 62.300 0.039 0.000 0.980 144 V CB 2.515 34.394 31.823 0.095 0.000 1.033 144 V HN 1.110 nan 8.190 nan 0.000 0.429 145 S N 2.561 118.255 115.700 -0.011 0.000 2.550 145 S HA 0.595 5.065 4.470 -0.001 0.000 0.270 145 S C 0.412 175.025 174.600 0.022 0.000 1.145 145 S CA -0.053 58.152 58.200 0.007 0.000 0.852 145 S CB 1.434 64.622 63.200 -0.021 0.000 1.119 145 S HN 1.476 nan 8.310 nan 0.000 0.465 146 G N 0.186 109.037 108.800 0.086 0.000 2.712 146 G HA2 0.467 4.427 3.960 -0.001 0.000 0.212 146 G HA3 0.467 4.427 3.960 -0.001 0.000 0.212 146 G C 0.563 175.580 174.900 0.195 0.000 1.142 146 G CA 0.250 45.462 45.100 0.187 0.000 0.789 146 G HN 1.092 nan 8.290 nan 0.000 0.535 147 G N -0.294 108.557 108.800 0.084 0.000 2.828 147 G HA2 0.488 4.448 3.960 -0.001 0.000 0.244 147 G HA3 0.488 4.448 3.960 -0.001 0.000 0.244 147 G C -0.139 174.769 174.900 0.014 0.000 1.365 147 G CA -0.216 44.923 45.100 0.066 0.000 1.041 147 G HN 0.157 nan 8.290 nan 0.000 0.560 148 S N -0.876 114.830 115.700 0.010 0.000 2.608 148 S HA 0.203 4.672 4.470 -0.001 0.000 0.261 148 S C 0.472 175.044 174.600 -0.047 0.000 1.314 148 S CA -0.390 57.805 58.200 -0.009 0.000 0.992 148 S CB 0.954 64.159 63.200 0.009 0.000 0.935 148 S HN 0.615 nan 8.310 nan 0.000 0.564 149 Q N 0.800 120.562 119.800 -0.062 0.000 2.386 149 Q HA 0.226 4.565 4.340 -0.001 0.000 0.282 149 Q C -0.408 175.463 176.000 -0.216 0.000 1.050 149 Q CA 0.316 56.025 55.803 -0.158 0.000 0.918 149 Q CB 0.420 29.077 28.738 -0.136 0.000 1.266 149 Q HN 0.533 nan 8.270 nan 0.000 0.423 150 S N 1.950 117.429 115.700 -0.369 0.000 2.596 150 S HA 0.562 5.032 4.470 -0.001 0.000 0.270 150 S C -1.170 173.072 174.600 -0.597 0.000 1.155 150 S CA -0.719 57.289 58.200 -0.319 0.000 0.827 150 S CB 0.749 63.884 63.200 -0.108 0.000 1.130 150 S HN 0.603 nan 8.310 nan 0.000 0.467 151 F N 1.725 121.705 119.950 0.050 0.000 2.724 151 F HA 0.381 4.907 4.527 -0.002 0.000 0.310 151 F C 1.494 177.325 175.800 0.051 0.000 1.107 151 F CA -0.543 57.487 58.000 0.051 0.000 1.218 151 F CB -0.033 38.994 39.000 0.045 0.000 1.042 151 F HN 0.392 nan 8.300 nan 0.000 0.540 152 N N 1.481 120.270 118.700 0.148 0.000 2.069 152 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 152 N C 2.173 177.751 175.510 0.113 0.000 1.031 152 N CA 1.678 54.799 53.050 0.118 0.000 0.852 152 N CB -0.504 38.030 38.487 0.078 0.000 1.018 152 N HN 0.309 nan 8.380 nan 0.000 0.423 153 A N 0.522 123.404 122.820 0.102 0.000 1.873 153 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 153 A C 2.379 180.047 177.584 0.140 0.000 1.186 153 A CA 1.929 54.029 52.037 0.106 0.000 0.616 153 A CB -0.923 18.131 19.000 0.091 0.000 0.823 153 A HN 0.202 nan 8.150 nan 0.000 0.442 154 V N -1.200 118.811 119.914 0.162 0.000 2.515 154 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 154 V C 1.736 177.923 176.094 0.155 0.000 1.058 154 V CA 2.130 64.535 62.300 0.175 0.000 1.064 154 V CB -1.559 30.385 31.823 0.201 0.000 0.675 154 V HN 0.572 nan 8.190 nan 0.000 0.461 155 N N 0.568 119.361 118.700 0.156 0.000 2.084 155 N HA -0.218 4.521 4.740 -0.001 0.000 0.190 155 N C 2.058 177.633 175.510 0.109 0.000 1.030 155 N CA 1.781 54.901 53.050 0.118 0.000 0.849 155 N CB -0.288 38.266 38.487 0.112 0.000 1.012 155 N HN 0.606 nan 8.380 nan 0.000 0.423 156 Q N 0.447 120.311 119.800 0.107 0.000 2.096 156 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 156 Q C 2.056 178.141 176.000 0.141 0.000 0.982 156 Q CA 1.275 57.133 55.803 0.091 0.000 0.850 156 Q CB -0.075 28.705 28.738 0.070 0.000 0.901 156 Q HN 0.472 nan 8.270 nan 0.000 0.422 157 M N -0.294 119.421 119.600 0.191 0.000 2.229 157 M HA -0.148 4.332 4.480 -0.001 0.000 0.264 157 M C 2.276 178.731 176.300 0.258 0.000 1.063 157 M CA 1.182 56.670 55.300 0.314 0.000 1.114 157 M CB -0.184 32.643 32.600 0.378 0.000 1.387 157 M HN 0.110 nan 8.290 nan 0.000 0.420 158 R N 0.832 121.425 120.500 0.154 0.000 2.090 158 R HA -0.111 4.228 4.340 -0.001 0.000 0.228 158 R C 1.912 178.300 176.300 0.148 0.000 1.110 158 R CA 1.149 57.307 56.100 0.096 0.000 0.973 158 R CB 0.027 30.364 30.300 0.062 0.000 0.869 158 R HN 0.213 nan 8.270 nan 0.000 0.440 159 I N 1.338 122.013 120.570 0.175 0.000 2.226 159 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 159 I C 2.379 178.717 176.117 0.367 0.000 1.100 159 I CA 1.078 62.530 61.300 0.253 0.000 1.374 159 I CB -1.188 36.904 38.000 0.154 0.000 1.057 159 I HN 0.348 nan 8.210 nan 0.000 0.413 160 L N 0.766 122.160 121.223 0.286 0.000 2.079 160 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 160 L C 2.449 179.592 176.870 0.455 0.000 1.081 160 L CA 1.845 56.898 54.840 0.354 0.000 0.752 160 L CB -0.776 41.492 42.059 0.349 0.000 0.896 160 L HN 0.290 nan 8.230 nan 0.000 0.433 161 G N -0.426 108.581 108.800 0.346 0.000 2.440 161 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 161 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 161 G C 1.722 176.719 174.900 0.160 0.000 1.154 161 G CA 0.506 45.700 45.100 0.157 0.000 0.767 161 G HN 0.238 nan 8.290 nan 0.000 0.552 162 R N -0.029 120.586 120.500 0.191 0.000 2.083 162 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 162 R C 2.286 178.620 176.300 0.057 0.000 1.137 162 R CA 1.399 57.558 56.100 0.098 0.000 0.951 162 R CB -0.816 29.531 30.300 0.078 0.000 0.851 162 R HN 0.584 nan 8.270 nan 0.000 0.434 163 W N -0.039 121.305 121.300 0.072 0.000 2.374 163 W HA -0.153 4.506 4.660 -0.002 0.000 0.288 163 W C 1.579 178.146 176.519 0.081 0.000 1.218 163 W CA 0.595 57.981 57.345 0.069 0.000 1.245 163 W CB 0.001 29.502 29.460 0.068 0.000 1.126 163 W HN 0.111 nan 8.180 nan 0.000 0.545 164 M N -0.053 119.718 119.600 0.284 0.000 2.561 164 M HA 0.057 4.536 4.480 -0.001 0.000 0.238 164 M C 0.461 176.832 176.300 0.118 0.000 1.131 164 M CA 0.604 56.035 55.300 0.219 0.000 1.046 164 M CB -0.893 31.900 32.600 0.323 0.000 1.532 164 M HN 0.054 nan 8.290 nan 0.000 0.497 165 R N -0.531 120.004 120.500 0.058 0.000 3.651 165 R HA -0.153 4.186 4.340 -0.001 0.000 0.292 165 R C -0.465 175.841 176.300 0.011 0.000 1.161 165 R CA 0.452 56.554 56.100 0.003 0.000 0.787 165 R CB -2.501 27.792 30.300 -0.011 0.000 1.249 165 R HN 0.381 nan 8.270 nan 0.000 0.476 166 M N 0.626 120.236 119.600 0.018 0.000 2.291 166 M HA 0.351 4.831 4.480 -0.001 0.000 0.324 166 M C 0.785 177.066 176.300 -0.032 0.000 1.148 166 M CA -0.417 54.875 55.300 -0.013 0.000 1.104 166 M CB 1.012 33.581 32.600 -0.051 0.000 1.483 166 M HN 0.030 nan 8.290 nan 0.000 0.467 167 I N 1.981 122.533 120.570 -0.031 0.000 2.278 167 I HA 0.103 4.273 4.170 -0.001 0.000 0.296 167 I C -0.212 175.851 176.117 -0.090 0.000 1.121 167 I CA -0.177 61.110 61.300 -0.022 0.000 1.267 167 I CB -0.181 37.848 38.000 0.049 0.000 1.447 167 I HN 0.602 nan 8.210 nan 0.000 0.509 168 T N 7.417 121.902 114.554 -0.115 0.000 2.727 168 T HA 0.345 4.694 4.350 -0.001 0.000 0.295 168 T C 0.499 175.065 174.700 -0.224 0.000 0.915 168 T CA -0.465 61.529 62.100 -0.177 0.000 1.066 168 T CB 0.117 68.900 68.868 -0.142 0.000 0.891 168 T HN 0.434 nan 8.240 nan 0.000 0.516 169 I N 2.610 122.979 120.570 -0.334 0.000 2.892 169 I HA 0.227 4.397 4.170 -0.001 0.000 0.287 169 I C -1.293 174.607 176.117 -0.360 0.000 1.205 169 I CA -1.769 59.194 61.300 -0.562 0.000 1.409 169 I CB 0.402 37.971 38.000 -0.717 0.000 1.367 169 I HN 0.293 nan 8.210 nan 0.000 0.597 170 P HA -0.119 nan 4.420 nan 0.000 0.217 170 P C 0.289 177.502 177.300 -0.144 0.000 1.151 170 P CA 1.055 64.045 63.100 -0.183 0.000 0.828 170 P CB -0.115 31.511 31.700 -0.124 0.000 0.788 171 N N 0.898 119.501 118.700 -0.160 0.000 2.508 171 N HA 0.082 4.822 4.740 -0.001 0.000 0.264 171 N C 0.070 175.539 175.510 -0.068 0.000 1.216 171 N CA 0.197 53.192 53.050 -0.092 0.000 0.943 171 N CB 0.451 38.892 38.487 -0.076 0.000 1.113 171 N HN 0.222 nan 8.380 nan 0.000 0.447 172 Q N -0.891 118.902 119.800 -0.012 0.000 2.590 172 Q HA 0.518 4.858 4.340 -0.001 0.000 0.295 172 Q C -1.524 174.528 176.000 0.087 0.000 0.973 172 Q CA -1.092 54.729 55.803 0.030 0.000 0.768 172 Q CB 1.013 29.780 28.738 0.047 0.000 1.479 172 Q HN 0.359 nan 8.270 nan 0.000 0.419 173 S N 0.294 116.062 115.700 0.112 0.000 2.502 173 S HA 0.607 5.076 4.470 -0.001 0.000 0.304 173 S C -1.488 173.207 174.600 0.158 0.000 1.097 173 S CA -0.405 57.878 58.200 0.138 0.000 1.045 173 S CB 1.716 64.981 63.200 0.109 0.000 1.019 173 S HN 0.574 nan 8.310 nan 0.000 0.481 174 S N 4.094 119.897 115.700 0.172 0.000 2.774 174 S HA 0.472 4.942 4.470 -0.001 0.000 0.297 174 S C -0.969 173.655 174.600 0.040 0.000 1.143 174 S CA -0.561 57.679 58.200 0.066 0.000 1.090 174 S CB 0.906 64.053 63.200 -0.087 0.000 1.019 174 S HN 1.020 nan 8.310 nan 0.000 0.482 175 V N 5.660 125.539 119.914 -0.059 0.000 2.364 175 V HA 0.878 4.997 4.120 -0.001 0.000 0.272 175 V C 0.237 176.105 176.094 -0.376 0.000 1.036 175 V CA -0.232 61.868 62.300 -0.334 0.000 0.880 175 V CB 0.473 32.080 31.823 -0.360 0.000 0.991 175 V HN 1.018 nan 8.190 nan 0.000 0.460 176 A N 5.477 127.964 122.820 -0.555 0.000 2.293 176 A HA 0.633 4.952 4.320 -0.001 0.000 0.302 176 A C 0.605 177.950 177.584 -0.399 0.000 1.119 176 A CA -0.527 51.320 52.037 -0.317 0.000 0.823 176 A CB 0.293 19.220 19.000 -0.122 0.000 1.097 176 A HN 1.101 nan 8.150 nan 0.000 0.491 177 K N 0.136 120.379 120.400 -0.261 0.000 3.490 177 K HA -0.254 4.066 4.320 -0.001 0.000 0.273 177 K C 1.148 177.334 176.600 -0.691 0.000 0.916 177 K CA 0.322 56.362 56.287 -0.411 0.000 0.718 177 K CB -1.658 30.566 32.500 -0.460 0.000 1.477 177 K HN 0.974 nan 8.250 nan 0.000 0.452 178 A N 1.046 123.604 122.820 -0.437 0.000 1.948 178 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 178 A C 1.668 178.887 177.584 -0.608 0.000 1.177 178 A CA 1.829 53.597 52.037 -0.447 0.000 0.636 178 A CB -0.705 18.080 19.000 -0.357 0.000 0.815 178 A HN 0.656 nan 8.150 nan 0.000 0.449 179 F N -0.184 119.368 119.950 -0.663 0.000 2.307 179 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 179 F C 1.906 177.618 175.800 -0.147 0.000 1.076 179 F CA 1.391 59.127 58.000 -0.441 0.000 1.383 179 F CB -0.831 38.062 39.000 -0.179 0.000 1.055 179 F HN 0.266 nan 8.300 nan 0.000 0.526 180 Q N 0.184 119.489 119.800 -0.825 0.000 2.378 180 Q HA -0.059 4.280 4.340 -0.001 0.000 0.205 180 Q C 1.473 177.314 176.000 -0.264 0.000 0.954 180 Q CA 0.881 56.399 55.803 -0.474 0.000 0.901 180 Q CB -0.034 28.358 28.738 -0.578 0.000 0.981 180 Q HN 0.512 nan 8.270 nan 0.000 0.483 181 E N -0.504 119.526 120.200 -0.284 0.000 2.389 181 E HA 0.079 4.428 4.350 -0.001 0.000 0.199 181 E C -0.329 176.026 176.600 -0.407 0.000 0.978 181 E CA 0.300 56.500 56.400 -0.333 0.000 0.912 181 E CB 0.450 29.873 29.700 -0.462 0.000 0.907 181 E HN 0.145 nan 8.360 nan 0.000 0.494 182 F N 2.706 122.601 119.950 -0.091 0.000 2.427 182 F HA 0.160 4.687 4.527 -0.000 0.000 0.346 182 F C 0.871 176.698 175.800 0.045 0.000 1.120 182 F CA -1.381 56.631 58.000 0.020 0.000 1.033 182 F CB 0.970 40.054 39.000 0.140 0.000 1.126 182 F HN -0.184 nan 8.300 nan 0.000 0.462 183 D N 1.949 122.453 120.400 0.173 0.000 2.440 183 D HA 0.272 4.912 4.640 -0.001 0.000 0.269 183 D C 1.084 177.469 176.300 0.142 0.000 1.249 183 D CA -0.365 53.703 54.000 0.114 0.000 1.055 183 D CB 0.300 41.126 40.800 0.043 0.000 1.104 183 D HN 0.471 nan 8.370 nan 0.000 0.561 184 A N -0.524 122.351 122.820 0.091 0.000 2.067 184 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 184 A C 1.468 179.092 177.584 0.066 0.000 1.158 184 A CA 0.812 52.895 52.037 0.078 0.000 0.661 184 A CB -0.663 18.368 19.000 0.051 0.000 0.801 184 A HN 0.525 nan 8.150 nan 0.000 0.452 185 N N -0.639 118.100 118.700 0.065 0.000 2.336 185 N HA 0.156 4.895 4.740 -0.001 0.000 0.189 185 N C 1.040 176.596 175.510 0.076 0.000 1.113 185 N CA 0.930 54.011 53.050 0.053 0.000 0.858 185 N CB 0.425 38.933 38.487 0.036 0.000 0.970 185 N HN 0.599 nan 8.380 nan 0.000 0.471 186 G N 1.013 109.892 108.800 0.131 0.000 2.136 186 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.242 186 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.242 186 G C -0.149 174.944 174.900 0.323 0.000 0.989 186 G CA -0.215 44.997 45.100 0.187 0.000 0.682 186 G HN 0.136 nan 8.290 nan 0.000 0.522 187 R N -0.465 120.184 120.500 0.248 0.000 2.532 187 R HA 0.621 4.960 4.340 -0.001 0.000 0.295 187 R C 0.433 176.739 176.300 0.009 0.000 0.968 187 R CA -1.171 55.021 56.100 0.153 0.000 0.916 187 R CB 1.064 31.382 30.300 0.031 0.000 1.124 187 R HN 0.350 nan 8.270 nan 0.000 0.463 188 M N 3.125 122.609 119.600 -0.194 0.000 2.200 188 M HA 0.127 4.606 4.480 -0.001 0.000 0.355 188 M C 0.577 176.632 176.300 -0.409 0.000 1.283 188 M CA 0.045 55.010 55.300 -0.558 0.000 1.124 188 M CB 0.663 32.979 32.600 -0.472 0.000 1.625 188 M HN 0.371 nan 8.290 nan 0.000 0.463 189 K N 5.641 125.834 120.400 -0.345 0.000 2.168 189 K HA 0.496 4.815 4.320 -0.001 0.000 0.258 189 K C -2.680 173.763 176.600 -0.261 0.000 1.010 189 K CA -1.578 54.556 56.287 -0.255 0.000 0.929 189 K CB -0.040 32.360 32.500 -0.166 0.000 0.998 189 K HN 0.292 nan 8.250 nan 0.000 0.479 190 P HA -0.043 nan 4.420 nan 0.000 0.264 190 P C -0.894 176.373 177.300 -0.054 0.000 1.193 190 P CA 0.132 63.139 63.100 -0.155 0.000 0.763 190 P CB 0.747 32.374 31.700 -0.122 0.000 0.810 191 S N 0.351 116.067 115.700 0.027 0.000 2.615 191 S HA 0.261 4.730 4.470 -0.001 0.000 0.268 191 S C 0.902 175.515 174.600 0.021 0.000 1.146 191 S CA -0.559 57.654 58.200 0.022 0.000 0.818 191 S CB 0.471 63.718 63.200 0.078 0.000 1.111 191 S HN 0.111 nan 8.310 nan 0.000 0.465 192 S N -0.045 115.601 115.700 -0.090 0.000 2.400 192 S HA -0.060 4.410 4.470 -0.001 0.000 0.232 192 S C 1.301 175.822 174.600 -0.132 0.000 1.025 192 S CA 1.748 59.857 58.200 -0.151 0.000 0.993 192 S CB -0.790 62.245 63.200 -0.275 0.000 0.808 192 S HN 0.640 nan 8.310 nan 0.000 0.478 193 Y N -0.296 120.006 120.300 0.004 0.000 2.181 193 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 193 Y C 2.272 178.180 175.900 0.012 0.000 1.146 193 Y CA 1.113 59.214 58.100 0.001 0.000 1.164 193 Y CB -0.858 37.588 38.460 -0.023 0.000 0.982 193 Y HN 0.311 nan 8.280 nan 0.000 0.515 194 Y N 1.179 121.528 120.300 0.082 0.000 2.200 194 Y HA -0.217 4.332 4.550 -0.002 0.000 0.290 194 Y C 1.901 177.813 175.900 0.021 0.000 1.137 194 Y CA 1.688 59.800 58.100 0.019 0.000 1.163 194 Y CB -0.407 38.028 38.460 -0.040 0.000 0.988 194 Y HN 0.073 nan 8.280 nan 0.000 0.518 195 D N -0.196 120.237 120.400 0.056 0.000 2.149 195 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 195 D C 2.180 178.442 176.300 -0.063 0.000 0.990 195 D CA 1.314 55.306 54.000 -0.012 0.000 0.839 195 D CB -0.279 40.535 40.800 0.024 0.000 0.948 195 D HN 0.209 nan 8.370 nan 0.000 0.460 196 R N 0.938 121.418 120.500 -0.035 0.000 2.073 196 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 196 R C 2.067 178.341 176.300 -0.043 0.000 1.134 196 R CA 1.036 57.127 56.100 -0.016 0.000 0.952 196 R CB -0.829 29.493 30.300 0.037 0.000 0.850 196 R HN 0.027 nan 8.270 nan 0.000 0.433 197 V N 0.085 119.944 119.914 -0.092 0.000 2.252 197 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 197 V C 2.398 178.406 176.094 -0.143 0.000 1.056 197 V CA 2.086 64.309 62.300 -0.127 0.000 1.022 197 V CB -0.623 31.074 31.823 -0.210 0.000 0.641 197 V HN 0.232 nan 8.190 nan 0.000 0.445 198 V N 0.206 119.963 119.914 -0.261 0.000 2.282 198 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 198 V C 2.292 178.413 176.094 0.044 0.000 1.057 198 V CA 2.382 64.627 62.300 -0.092 0.000 1.032 198 V CB -0.836 30.921 31.823 -0.110 0.000 0.645 198 V HN 0.541 nan 8.190 nan 0.000 0.447 199 D N -0.052 120.344 120.400 -0.006 0.000 2.117 199 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 199 D C 2.144 178.437 176.300 -0.013 0.000 0.987 199 D CA 1.256 55.255 54.000 -0.002 0.000 0.829 199 D CB -0.352 40.442 40.800 -0.010 0.000 0.961 199 D HN 0.330 nan 8.370 nan 0.000 0.460 200 V N 0.913 120.821 119.914 -0.010 0.000 2.307 200 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 200 V C 2.410 178.502 176.094 -0.004 0.000 1.045 200 V CA 1.160 63.449 62.300 -0.019 0.000 1.024 200 V CB -0.302 31.517 31.823 -0.006 0.000 0.651 200 V HN 0.195 nan 8.190 nan 0.000 0.449 201 M N -0.297 119.338 119.600 0.059 0.000 2.117 201 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 201 M C 2.180 178.488 176.300 0.014 0.000 1.065 201 M CA 1.709 57.091 55.300 0.136 0.000 1.114 201 M CB -1.295 31.484 32.600 0.299 0.000 1.361 201 M HN 0.532 nan 8.290 nan 0.000 0.408 202 E N 0.601 120.733 120.200 -0.113 0.000 2.049 202 E HA -0.270 4.080 4.350 -0.001 0.000 0.198 202 E C 1.986 178.415 176.600 -0.286 0.000 1.007 202 E CA 1.868 57.931 56.400 -0.560 0.000 0.809 202 E CB -0.077 29.439 29.700 -0.307 0.000 0.749 202 E HN 0.597 nan 8.360 nan 0.000 0.450 203 E N -0.037 120.099 120.200 -0.107 0.000 2.051 203 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 203 E C 2.287 178.919 176.600 0.054 0.000 0.991 203 E CA 1.018 57.424 56.400 0.009 0.000 0.799 203 E CB -0.143 29.538 29.700 -0.032 0.000 0.748 203 E HN 0.279 nan 8.360 nan 0.000 0.449 204 L N 0.562 121.767 121.223 -0.031 0.000 2.012 204 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 204 L C 2.291 179.182 176.870 0.035 0.000 1.073 204 L CA 1.472 56.307 54.840 -0.008 0.000 0.748 204 L CB -0.517 41.532 42.059 -0.015 0.000 0.891 204 L HN 0.067 nan 8.230 nan 0.000 0.431 205 V N -0.425 119.475 119.914 -0.024 0.000 2.343 205 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 205 V C 2.571 178.640 176.094 -0.042 0.000 1.051 205 V CA 2.072 64.346 62.300 -0.044 0.000 1.036 205 V CB -0.670 31.093 31.823 -0.101 0.000 0.654 205 V HN 0.463 nan 8.190 nan 0.000 0.451 206 K N -0.594 119.783 120.400 -0.038 0.000 2.026 206 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 206 K C 2.097 178.701 176.600 0.006 0.000 1.048 206 K CA 1.838 58.106 56.287 -0.031 0.000 0.929 206 K CB -0.395 32.091 32.500 -0.024 0.000 0.713 206 K HN 0.376 nan 8.250 nan 0.000 0.439 207 F N 1.296 121.207 119.950 -0.064 0.000 2.161 207 F HA -0.226 4.300 4.527 -0.002 0.000 0.300 207 F C 2.594 178.374 175.800 -0.033 0.000 1.089 207 F CA 1.307 59.283 58.000 -0.041 0.000 1.282 207 F CB -0.386 38.586 39.000 -0.046 0.000 1.010 207 F HN 0.064 nan 8.300 nan 0.000 0.485 208 T N 0.491 115.119 114.554 0.123 0.000 2.737 208 T HA -0.142 4.208 4.350 -0.001 0.000 0.265 208 T C 2.113 176.815 174.700 0.004 0.000 1.038 208 T CA 1.112 63.237 62.100 0.043 0.000 1.144 208 T CB -0.540 68.331 68.868 0.004 0.000 0.866 208 T HN 0.163 nan 8.240 nan 0.000 0.434 209 L N 0.348 121.553 121.223 -0.030 0.000 2.083 209 L HA -0.065 4.275 4.340 -0.001 0.000 0.209 209 L C 2.439 179.362 176.870 0.090 0.000 1.083 209 L CA 0.775 55.582 54.840 -0.055 0.000 0.752 209 L CB -0.505 41.453 42.059 -0.168 0.000 0.899 209 L HN 0.207 nan 8.230 nan 0.000 0.433 210 L N -0.419 120.834 121.223 0.050 0.000 2.093 210 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 210 L C 2.551 179.449 176.870 0.047 0.000 1.085 210 L CA 2.358 57.232 54.840 0.056 0.000 0.755 210 L CB -0.492 41.489 42.059 -0.129 0.000 0.904 210 L HN 0.417 nan 8.230 nan 0.000 0.435 211 T N -3.461 111.115 114.554 0.036 0.000 3.023 211 T HA -0.012 4.337 4.350 -0.001 0.000 0.249 211 T C 1.911 176.644 174.700 0.054 0.000 1.050 211 T CA 0.310 62.434 62.100 0.040 0.000 1.088 211 T CB -0.339 68.558 68.868 0.049 0.000 0.946 211 T HN 0.479 nan 8.240 nan 0.000 0.480 212 R N 1.781 122.317 120.500 0.059 0.000 2.096 212 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 212 R C 1.420 177.764 176.300 0.074 0.000 1.127 212 R CA 1.839 57.972 56.100 0.056 0.000 0.968 212 R CB -0.753 29.570 30.300 0.038 0.000 0.861 212 R HN 0.242 nan 8.270 nan 0.000 0.440 213 D N 1.128 121.583 120.400 0.092 0.000 2.183 213 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 213 D C 1.586 177.917 176.300 0.051 0.000 0.969 213 D CA 1.429 55.479 54.000 0.083 0.000 0.842 213 D CB 0.052 40.910 40.800 0.097 0.000 0.957 213 D HN 0.543 nan 8.370 nan 0.000 0.484 214 C N -0.639 118.691 119.300 0.050 0.000 2.778 214 C HA 0.426 4.885 4.460 -0.001 0.000 0.294 214 C C 2.443 177.497 174.990 0.106 0.000 1.331 214 C CA -0.623 58.440 59.018 0.075 0.000 1.741 214 C CB -0.604 27.177 27.740 0.068 0.000 2.106 214 C HN 0.020 nan 8.230 nan 0.000 0.603 215 S N 1.942 117.685 115.700 0.072 0.000 2.370 215 S HA -0.118 4.351 4.470 -0.001 0.000 0.226 215 S C 2.256 176.889 174.600 0.054 0.000 1.033 215 S CA 2.001 60.234 58.200 0.055 0.000 1.011 215 S CB -0.384 62.840 63.200 0.041 0.000 0.852 215 S HN 0.941 nan 8.310 nan 0.000 0.457 216 A N 0.043 122.903 122.820 0.067 0.000 1.940 216 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 216 A C 2.041 179.682 177.584 0.095 0.000 1.176 216 A CA 1.799 53.875 52.037 0.065 0.000 0.631 216 A CB -1.158 17.880 19.000 0.062 0.000 0.814 216 A HN 0.767 nan 8.150 nan 0.000 0.446 217 Y N 0.496 120.794 120.300 -0.003 0.000 2.163 217 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 217 Y C 1.931 177.829 175.900 -0.003 0.000 1.136 217 Y CA 1.613 59.710 58.100 -0.005 0.000 1.147 217 Y CB -0.389 38.063 38.460 -0.013 0.000 0.987 217 Y HN 0.209 nan 8.280 nan 0.000 0.509 218 L N -0.351 120.836 121.223 -0.061 0.000 2.127 218 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 218 L C 1.920 178.710 176.870 -0.135 0.000 1.089 218 L CA 1.958 56.716 54.840 -0.136 0.000 0.757 218 L CB -0.862 41.185 42.059 -0.020 0.000 0.899 218 L HN 0.401 nan 8.230 nan 0.000 0.434 219 T N -5.139 109.368 114.554 -0.079 0.000 3.186 219 T HA 0.056 4.405 4.350 -0.001 0.000 0.257 219 T C 0.298 174.960 174.700 -0.064 0.000 1.029 219 T CA -0.491 61.572 62.100 -0.061 0.000 0.916 219 T CB -0.204 68.648 68.868 -0.026 0.000 1.041 219 T HN -0.036 nan 8.240 nan 0.000 0.562 220 D N 2.241 122.579 120.400 -0.104 0.000 2.422 220 D HA 0.202 4.841 4.640 -0.001 0.000 0.227 220 D C -0.153 176.092 176.300 -0.092 0.000 1.190 220 D CA -0.376 53.577 54.000 -0.078 0.000 0.905 220 D CB 0.407 41.175 40.800 -0.053 0.000 1.034 220 D HN 0.363 nan 8.370 nan 0.000 0.507 221 R N 3.111 123.583 120.500 -0.046 0.000 2.460 221 R HA 0.142 4.481 4.340 -0.001 0.000 0.303 221 R C 0.763 177.079 176.300 0.026 0.000 0.968 221 R CA -0.799 55.294 56.100 -0.012 0.000 0.889 221 R CB 1.322 31.615 30.300 -0.012 0.000 1.123 221 R HN 0.467 nan 8.270 nan 0.000 0.455 222 Y N 2.739 123.005 120.300 -0.056 0.000 2.062 222 Y HA -0.384 4.166 4.550 -0.001 0.000 0.276 222 Y C 2.274 178.156 175.900 -0.030 0.000 1.189 222 Y CA 2.551 60.628 58.100 -0.038 0.000 1.130 222 Y CB -0.047 38.391 38.460 -0.038 0.000 0.959 222 Y HN 0.722 nan 8.280 nan 0.000 0.499 223 S N -0.491 115.151 115.700 -0.096 0.000 2.382 223 S HA -0.218 4.252 4.470 -0.001 0.000 0.228 223 S C 1.653 176.138 174.600 -0.191 0.000 1.027 223 S CA 1.483 59.566 58.200 -0.196 0.000 0.991 223 S CB -0.578 62.617 63.200 -0.007 0.000 0.823 223 S HN 0.737 nan 8.310 nan 0.000 0.469 224 E N 1.103 121.233 120.200 -0.117 0.000 2.112 224 E HA 0.039 4.388 4.350 -0.001 0.000 0.190 224 E C 2.479 179.017 176.600 -0.104 0.000 0.979 224 E CA 0.467 56.814 56.400 -0.089 0.000 0.814 224 E CB -0.121 29.548 29.700 -0.051 0.000 0.762 224 E HN 0.490 nan 8.360 nan 0.000 0.460 225 R N 1.130 121.556 120.500 -0.122 0.000 2.096 225 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 225 R C 2.343 178.544 176.300 -0.165 0.000 1.127 225 R CA 1.100 57.130 56.100 -0.116 0.000 0.968 225 R CB -0.166 30.079 30.300 -0.091 0.000 0.861 225 R HN 0.031 nan 8.270 nan 0.000 0.440 226 K N 1.454 121.682 120.400 -0.288 0.000 2.057 226 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 226 K C 2.078 178.579 176.600 -0.165 0.000 1.050 226 K CA 1.838 57.950 56.287 -0.291 0.000 0.935 226 K CB 0.042 32.242 32.500 -0.500 0.000 0.715 226 K HN 0.307 nan 8.250 nan 0.000 0.439 227 E N -0.265 119.851 120.200 -0.140 0.000 2.152 227 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 227 E C 1.660 178.221 176.600 -0.064 0.000 0.983 227 E CA 1.287 57.635 56.400 -0.086 0.000 0.818 227 E CB -0.021 29.638 29.700 -0.068 0.000 0.758 227 E HN 0.104 nan 8.360 nan 0.000 0.467 228 S N 1.425 117.086 115.700 -0.065 0.000 2.368 228 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 228 S C 1.312 175.887 174.600 -0.042 0.000 1.029 228 S CA 0.646 58.819 58.200 -0.045 0.000 0.988 228 S CB -0.246 62.930 63.200 -0.040 0.000 0.838 228 S HN 0.552 nan 8.310 nan 0.000 0.462 229 A N 0.000 122.788 122.820 -0.054 0.000 2.254 229 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 229 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 229 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486