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 3fdz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRXG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.040 176.300 -0.433 0.000 1.140 1 M CA 0.000 55.146 55.300 -0.257 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 Y N 2.410 122.760 120.300 0.085 0.000 2.462 2 Y HA 0.604 5.153 4.550 -0.001 0.000 0.346 2 Y C 0.075 176.052 175.900 0.128 0.000 0.976 2 Y CA -0.728 57.431 58.100 0.099 0.000 1.044 2 Y CB 1.944 40.468 38.460 0.107 0.000 1.230 2 Y HN 0.404 nan 8.280 nan 0.000 0.455 3 K N 2.523 123.100 120.400 0.295 0.000 2.164 3 K HA 0.669 4.988 4.320 -0.001 0.000 0.258 3 K C -1.662 175.124 176.600 0.310 0.000 0.951 3 K CA -1.000 55.452 56.287 0.276 0.000 0.844 3 K CB 2.153 34.800 32.500 0.244 0.000 1.099 3 K HN 0.516 nan 8.250 nan 0.000 0.435 4 L N 2.373 123.778 121.223 0.303 0.000 2.438 4 L HA 0.391 4.731 4.340 -0.001 0.000 0.270 4 L C -1.572 175.452 176.870 0.256 0.000 0.972 4 L CA -0.657 54.348 54.840 0.275 0.000 0.831 4 L CB 2.020 44.224 42.059 0.241 0.000 1.273 4 L HN 0.314 nan 8.230 nan 0.000 0.405 5 V N 5.970 126.032 119.914 0.247 0.000 2.398 5 V HA 0.521 4.640 4.120 -0.001 0.000 0.286 5 V C 0.037 176.158 176.094 0.044 0.000 1.026 5 V CA -0.500 61.905 62.300 0.175 0.000 0.868 5 V CB 1.457 33.459 31.823 0.298 0.000 0.982 5 V HN 0.663 nan 8.190 nan 0.000 0.443 6 L N 5.662 126.909 121.223 0.040 0.000 2.334 6 L HA 0.729 5.069 4.340 -0.001 0.000 0.272 6 L C -0.503 176.377 176.870 0.017 0.000 1.020 6 L CA -0.609 54.228 54.840 -0.006 0.000 0.812 6 L CB 2.022 44.067 42.059 -0.022 0.000 1.264 6 L HN 0.552 nan 8.230 nan 0.000 0.439 7 I N 1.714 122.276 120.570 -0.012 0.000 2.680 7 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 7 I C -0.618 175.480 176.117 -0.030 0.000 1.244 7 I CA -0.455 60.850 61.300 0.007 0.000 1.042 7 I CB 2.211 40.209 38.000 -0.003 0.000 1.277 7 I HN 0.729 nan 8.210 nan 0.000 0.423 11 E N 0.228 120.439 120.200 0.017 0.000 2.652 11 E HA 0.278 4.627 4.350 -0.001 0.000 0.255 11 E C 0.923 177.546 176.600 0.038 0.000 0.952 11 E CA 0.523 56.940 56.400 0.030 0.000 0.947 11 E CB 0.290 30.004 29.700 0.023 0.000 0.912 11 E HN 0.632 nan 8.360 nan 0.000 0.489 12 S N 2.382 118.116 115.700 0.056 0.000 2.730 12 S HA 0.157 4.626 4.470 -0.001 0.000 0.284 12 S C 1.387 176.037 174.600 0.082 0.000 1.153 12 S CA -0.053 58.179 58.200 0.053 0.000 0.995 12 S CB 1.463 64.697 63.200 0.058 0.000 1.058 12 S HN 0.668 nan 8.310 nan 0.000 0.552 13 T N -1.768 112.833 114.554 0.078 0.000 2.684 13 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 13 T C 1.197 176.076 174.700 0.298 0.000 1.036 13 T CA 1.163 63.353 62.100 0.150 0.000 1.148 13 T CB -0.714 68.231 68.868 0.130 0.000 0.863 13 T HN 0.687 nan 8.240 nan 0.000 0.436 14 W N 2.563 123.864 121.300 0.003 0.000 2.467 14 W HA 0.288 4.947 4.660 -0.001 0.000 0.275 14 W C 2.117 178.622 176.519 -0.024 0.000 1.239 14 W CA -0.560 56.779 57.345 -0.010 0.000 1.266 14 W CB -1.145 28.317 29.460 0.004 0.000 1.112 14 W HN 0.455 nan 8.180 nan 0.000 0.576 15 N N 0.407 119.230 118.700 0.205 0.000 2.043 15 N HA -0.230 4.510 4.740 -0.001 0.000 0.193 15 N C 1.782 177.326 175.510 0.058 0.000 1.037 15 N CA 1.794 54.907 53.050 0.104 0.000 0.851 15 N CB -0.390 38.152 38.487 0.092 0.000 1.027 15 N HN 0.063 nan 8.380 nan 0.000 0.422 16 K N 1.469 121.911 120.400 0.071 0.000 2.057 16 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 16 K C 1.154 177.765 176.600 0.018 0.000 1.049 16 K CA 1.259 57.571 56.287 0.042 0.000 0.931 16 K CB 0.136 32.666 32.500 0.050 0.000 0.714 16 K HN 0.206 nan 8.250 nan 0.000 0.440 17 E N 0.508 120.725 120.200 0.028 0.000 2.511 17 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 17 E C -0.267 176.265 176.600 -0.113 0.000 1.066 17 E CA -0.023 56.354 56.400 -0.039 0.000 0.871 17 E CB -0.132 29.538 29.700 -0.050 0.000 0.863 17 E HN 0.346 nan 8.360 nan 0.000 0.520 18 N N 1.741 120.383 118.700 -0.096 0.000 2.714 18 N HA -0.221 4.519 4.740 -0.001 0.000 0.253 18 N C -1.392 173.932 175.510 -0.311 0.000 1.024 18 N CA 0.623 53.573 53.050 -0.167 0.000 0.726 18 N CB -0.791 37.610 38.487 -0.143 0.000 0.908 18 N HN 0.138 nan 8.380 nan 0.000 0.542 19 R N 0.341 120.656 120.500 -0.308 0.000 2.514 19 R HA 0.386 4.725 4.340 -0.001 0.000 0.301 19 R C -0.233 175.888 176.300 -0.299 0.000 0.962 19 R CA -0.827 54.995 56.100 -0.464 0.000 0.882 19 R CB 0.668 30.500 30.300 -0.780 0.000 1.143 19 R HN 0.048 nan 8.270 nan 0.000 0.452 20 F N 1.257 121.062 119.950 -0.241 0.000 2.602 20 F HA -0.019 4.508 4.527 -0.001 0.000 0.385 20 F C 1.511 177.367 175.800 0.093 0.000 1.063 20 F CA 0.557 58.381 58.000 -0.294 0.000 1.233 20 F CB 0.472 38.990 39.000 -0.803 0.000 1.067 20 F HN 0.572 nan 8.300 nan 0.000 0.564 21 T N 1.021 115.889 114.554 0.524 0.000 3.053 21 T HA 0.323 4.672 4.350 -0.001 0.000 0.236 21 T C 1.730 176.682 174.700 0.420 0.000 0.996 21 T CA 0.439 62.884 62.100 0.575 0.000 1.185 21 T CB -0.693 68.415 68.868 0.400 0.000 0.892 21 T HN 0.911 nan 8.240 nan 0.000 0.432 22 G N 1.177 110.234 108.800 0.429 0.000 2.660 22 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.321 22 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.321 22 G C 0.509 175.535 174.900 0.210 0.000 1.246 22 G CA 0.751 45.999 45.100 0.246 0.000 1.000 22 G HN 0.468 nan 8.290 nan 0.000 0.550 23 W N 0.955 122.088 121.300 -0.278 0.000 3.139 23 W HA 0.479 5.139 4.660 -0.001 0.000 0.260 23 W C 1.338 177.776 176.519 -0.135 0.000 1.312 23 W CA 0.044 57.265 57.345 -0.206 0.000 1.606 23 W CB -0.710 28.617 29.460 -0.220 0.000 1.118 23 W HN 0.318 nan 8.180 nan 0.000 0.675 24 V N 2.006 121.949 119.914 0.048 0.000 2.599 24 V HA -0.130 3.989 4.120 -0.001 0.000 0.300 24 V C 0.518 176.479 176.094 -0.222 0.000 1.034 24 V CA 0.293 62.533 62.300 -0.100 0.000 1.115 24 V CB 0.694 32.397 31.823 -0.199 0.000 0.934 24 V HN -0.160 nan 8.190 nan 0.000 0.485 25 D N 3.875 124.146 120.400 -0.215 0.000 3.057 25 D HA 0.207 4.846 4.640 -0.001 0.000 0.246 25 D C 0.134 176.279 176.300 -0.258 0.000 1.238 25 D CA -0.235 53.648 54.000 -0.194 0.000 0.949 25 D CB 0.090 40.811 40.800 -0.132 0.000 1.086 25 D HN 0.460 nan 8.370 nan 0.000 0.487 26 V N -1.272 118.419 119.914 -0.372 0.000 2.953 26 V HA 0.436 4.555 4.120 -0.001 0.000 0.304 26 V C 0.593 176.556 176.094 -0.218 0.000 1.073 26 V CA -0.703 61.352 62.300 -0.407 0.000 1.064 26 V CB 1.600 32.994 31.823 -0.715 0.000 1.047 26 V HN 0.019 nan 8.190 nan 0.000 0.478 27 D N 0.805 121.107 120.400 -0.165 0.000 2.529 27 D HA 0.470 5.109 4.640 -0.001 0.000 0.273 27 D C -0.251 176.019 176.300 -0.051 0.000 1.197 27 D CA -0.580 53.361 54.000 -0.098 0.000 1.070 27 D CB 1.512 42.267 40.800 -0.076 0.000 1.134 27 D HN 0.659 nan 8.370 nan 0.000 0.590 28 L N 0.861 122.071 121.223 -0.022 0.000 2.397 28 L HA 0.194 4.534 4.340 -0.001 0.000 0.271 28 L C 1.174 178.059 176.870 0.024 0.000 1.148 28 L CA -0.459 54.388 54.840 0.012 0.000 0.825 28 L CB 1.053 43.137 42.059 0.041 0.000 1.117 28 L HN 0.482 nan 8.230 nan 0.000 0.456 29 T N -1.952 112.620 114.554 0.030 0.000 2.726 29 T HA -0.003 4.346 4.350 -0.001 0.000 0.294 29 T C 0.977 175.694 174.700 0.028 0.000 1.013 29 T CA -0.441 61.678 62.100 0.032 0.000 0.996 29 T CB 0.906 69.793 68.868 0.032 0.000 1.016 29 T HN 0.755 nan 8.240 nan 0.000 0.529 30 E N -0.271 119.943 120.200 0.024 0.000 2.160 30 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 30 E C 2.169 178.768 176.600 -0.003 0.000 0.991 30 E CA 1.210 57.619 56.400 0.015 0.000 0.810 30 E CB -0.097 29.612 29.700 0.015 0.000 0.742 30 E HN 0.788 nan 8.360 nan 0.000 0.466 31 Q N -0.483 119.318 119.800 0.001 0.000 2.123 31 Q HA -0.100 4.239 4.340 -0.001 0.000 0.199 31 Q C 2.112 178.104 176.000 -0.013 0.000 0.966 31 Q CA 1.389 57.188 55.803 -0.007 0.000 0.845 31 Q CB -0.213 28.526 28.738 0.001 0.000 0.907 31 Q HN 0.376 nan 8.270 nan 0.000 0.439 32 G N 1.080 109.881 108.800 0.001 0.000 2.418 32 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 32 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 32 G C 1.312 176.208 174.900 -0.008 0.000 1.158 32 G CA 0.777 45.881 45.100 0.006 0.000 0.771 32 G HN 0.339 nan 8.290 nan 0.000 0.545 33 N N 0.549 119.237 118.700 -0.019 0.000 2.120 33 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 33 N C 2.367 177.709 175.510 -0.279 0.000 1.024 33 N CA 0.692 53.660 53.050 -0.136 0.000 0.852 33 N CB -0.255 38.202 38.487 -0.050 0.000 1.003 33 N HN 0.335 nan 8.380 nan 0.000 0.424 34 R N 1.250 121.665 120.500 -0.142 0.000 2.080 34 R HA -0.095 4.244 4.340 -0.001 0.000 0.236 34 R C 2.030 178.273 176.300 -0.095 0.000 1.137 34 R CA 1.241 57.272 56.100 -0.115 0.000 0.943 34 R CB -0.233 30.032 30.300 -0.059 0.000 0.846 34 R HN 0.408 nan 8.270 nan 0.000 0.431 35 E N 0.366 120.529 120.200 -0.062 0.000 2.085 35 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 35 E C 2.044 178.628 176.600 -0.028 0.000 0.994 35 E CA 1.285 57.664 56.400 -0.036 0.000 0.801 35 E CB -0.140 29.546 29.700 -0.022 0.000 0.743 35 E HN 0.365 nan 8.360 nan 0.000 0.453 36 A N 1.475 124.276 122.820 -0.032 0.000 1.877 36 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 36 A C 2.087 179.681 177.584 0.017 0.000 1.186 36 A CA 1.312 53.363 52.037 0.023 0.000 0.620 36 A CB -0.394 18.674 19.000 0.113 0.000 0.822 36 A HN 0.061 nan 8.150 nan 0.000 0.443 37 R N -0.810 119.625 120.500 -0.109 0.000 2.091 37 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 37 R C 2.502 178.796 176.300 -0.011 0.000 1.136 37 R CA 1.846 57.903 56.100 -0.071 0.000 0.959 37 R CB -0.346 29.842 30.300 -0.186 0.000 0.856 37 R HN 0.689 nan 8.270 nan 0.000 0.437 38 Q N -0.250 119.535 119.800 -0.024 0.000 2.079 38 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 38 Q C 2.170 178.180 176.000 0.016 0.000 0.974 38 Q CA 1.463 57.265 55.803 -0.003 0.000 0.840 38 Q CB -0.086 28.645 28.738 -0.012 0.000 0.898 38 Q HN 0.360 nan 8.270 nan 0.000 0.430 39 A N 0.707 123.539 122.820 0.020 0.000 1.883 39 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 39 A C 2.258 179.877 177.584 0.058 0.000 1.186 39 A CA 1.824 53.882 52.037 0.035 0.000 0.624 39 A CB -1.371 17.651 19.000 0.036 0.000 0.822 39 A HN 0.511 nan 8.150 nan 0.000 0.444 40 G N -1.267 107.579 108.800 0.076 0.000 2.418 40 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 40 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 40 G C 1.631 176.582 174.900 0.085 0.000 1.158 40 G CA 1.374 46.536 45.100 0.104 0.000 0.771 40 G HN 0.533 nan 8.290 nan 0.000 0.545 41 Q N 0.123 119.961 119.800 0.062 0.000 2.079 41 Q HA 0.085 4.424 4.340 -0.001 0.000 0.200 41 Q C 2.553 178.584 176.000 0.051 0.000 0.974 41 Q CA 0.918 56.752 55.803 0.053 0.000 0.840 41 Q CB -0.518 28.243 28.738 0.037 0.000 0.898 41 Q HN 0.483 nan 8.270 nan 0.000 0.430 42 L N -0.394 120.855 121.223 0.043 0.000 1.990 42 L HA -0.266 4.073 4.340 -0.001 0.000 0.213 42 L C 2.320 179.213 176.870 0.039 0.000 1.072 42 L CA 1.438 56.301 54.840 0.038 0.000 0.755 42 L CB -0.527 41.547 42.059 0.025 0.000 0.889 42 L HN 0.325 nan 8.230 nan 0.000 0.432 43 L N -0.538 120.707 121.223 0.036 0.000 2.017 43 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 43 L C 2.727 179.659 176.870 0.104 0.000 1.073 43 L CA 1.348 56.208 54.840 0.033 0.000 0.745 43 L CB -0.537 41.579 42.059 0.094 0.000 0.894 43 L HN 0.252 nan 8.230 nan 0.000 0.432 44 K N 0.464 120.918 120.400 0.090 0.000 2.020 44 K HA -0.268 4.051 4.320 -0.001 0.000 0.212 44 K C 1.980 178.629 176.600 0.083 0.000 1.050 44 K CA 2.067 58.402 56.287 0.080 0.000 0.929 44 K CB -0.076 32.465 32.500 0.070 0.000 0.714 44 K HN 0.307 nan 8.250 nan 0.000 0.443 45 E N -0.667 119.580 120.200 0.078 0.000 2.204 45 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 45 E C 1.524 178.181 176.600 0.095 0.000 0.989 45 E CA 0.905 57.349 56.400 0.072 0.000 0.824 45 E CB 0.025 29.759 29.700 0.058 0.000 0.756 45 E HN 0.422 nan 8.360 nan 0.000 0.477 46 A N -0.256 122.653 122.820 0.148 0.000 2.208 46 A HA 0.260 4.579 4.320 -0.001 0.000 0.209 46 A C 1.613 179.340 177.584 0.238 0.000 1.161 46 A CA 0.778 52.952 52.037 0.228 0.000 0.782 46 A CB -0.134 19.064 19.000 0.330 0.000 0.816 46 A HN 0.314 nan 8.150 nan 0.000 0.477 47 G N -2.220 106.681 108.800 0.169 0.000 2.132 47 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.234 47 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.234 47 G C -0.071 174.826 174.900 -0.006 0.000 0.989 47 G CA 0.088 45.221 45.100 0.055 0.000 0.676 47 G HN 0.436 nan 8.290 nan 0.000 0.522 48 Y N 0.241 120.479 120.300 -0.103 0.000 2.336 48 Y HA 0.574 5.123 4.550 -0.001 0.000 0.331 48 Y C 1.139 176.812 175.900 -0.379 0.000 1.211 48 Y CA 0.978 58.939 58.100 -0.232 0.000 1.346 48 Y CB 1.613 39.931 38.460 -0.238 0.000 1.271 48 Y HN 0.157 nan 8.280 nan 0.000 0.538 49 T N 2.701 117.012 114.554 -0.404 0.000 2.864 49 T HA 0.704 5.054 4.350 -0.001 0.000 0.289 49 T C -1.812 172.456 174.700 -0.720 0.000 1.082 49 T CA -0.614 61.217 62.100 -0.449 0.000 1.009 49 T CB 0.648 69.428 68.868 -0.148 0.000 1.234 49 T HN 0.297 nan 8.240 nan 0.000 0.526 50 F N 0.762 120.751 119.950 0.066 0.000 2.591 50 F HA 0.453 4.979 4.527 -0.001 0.000 0.309 50 F C 0.746 176.551 175.800 0.008 0.000 1.098 50 F CA -1.051 56.975 58.000 0.045 0.000 0.937 50 F CB 2.027 41.043 39.000 0.027 0.000 1.250 50 F HN 0.516 nan 8.300 nan 0.000 0.447 51 D N 1.378 121.912 120.400 0.223 0.000 2.392 51 D HA 0.238 4.877 4.640 -0.001 0.000 0.206 51 D C -0.036 176.298 176.300 0.057 0.000 1.046 51 D CA 0.962 55.033 54.000 0.118 0.000 0.865 51 D CB 1.690 42.554 40.800 0.108 0.000 0.969 51 D HN 0.367 nan 8.370 nan 0.000 0.509 52 I N -0.113 120.490 120.570 0.055 0.000 2.842 52 I HA 0.480 4.649 4.170 -0.001 0.000 0.297 52 I C -2.035 174.007 176.117 -0.125 0.000 1.380 52 I CA -0.702 60.552 61.300 -0.076 0.000 1.018 52 I CB 2.131 40.074 38.000 -0.095 0.000 1.311 52 I HN -0.160 nan 8.210 nan 0.000 0.439 53 A N 4.964 127.620 122.820 -0.272 0.000 2.454 53 A HA 0.826 5.145 4.320 -0.001 0.000 0.302 53 A C -2.138 175.183 177.584 -0.438 0.000 1.079 53 A CA -0.318 51.554 52.037 -0.276 0.000 0.731 53 A CB 1.212 20.056 19.000 -0.260 0.000 1.299 53 A HN 0.612 nan 8.150 nan 0.000 0.413 54 Y N -0.051 120.131 120.300 -0.197 0.000 2.393 54 Y HA 0.698 5.248 4.550 -0.001 0.000 0.341 54 Y C 0.756 176.543 175.900 -0.189 0.000 0.988 54 Y CA 0.011 58.003 58.100 -0.181 0.000 1.078 54 Y CB 2.727 41.110 38.460 -0.129 0.000 1.203 54 Y HN 0.781 nan 8.280 nan 0.000 0.453 55 T N 0.741 115.251 114.554 -0.073 0.000 2.812 55 T HA 0.513 4.863 4.350 -0.001 0.000 0.294 55 T C -0.322 174.367 174.700 -0.018 0.000 1.159 55 T CA -0.564 61.486 62.100 -0.084 0.000 1.008 55 T CB 0.884 69.660 68.868 -0.153 0.000 1.289 55 T HN 0.703 nan 8.240 nan 0.000 0.514 56 S N 0.068 115.776 115.700 0.014 0.000 2.607 56 S HA 0.369 4.838 4.470 -0.001 0.000 0.272 56 S C 1.289 175.927 174.600 0.064 0.000 1.166 56 S CA 0.230 58.466 58.200 0.060 0.000 1.021 56 S CB 0.234 63.539 63.200 0.176 0.000 1.113 56 S HN 1.068 nan 8.310 nan 0.000 0.531 57 V N -1.783 118.144 119.914 0.020 0.000 3.542 57 V HA 0.455 4.575 4.120 -0.001 0.000 0.296 57 V C -0.101 175.940 176.094 -0.089 0.000 1.364 57 V CA -0.247 62.033 62.300 -0.033 0.000 1.118 57 V CB -1.311 30.462 31.823 -0.084 0.000 0.972 57 V HN 0.567 nan 8.190 nan 0.000 0.430 58 L N 2.005 123.201 121.223 -0.045 0.000 2.264 58 L HA 0.449 4.788 4.340 -0.001 0.000 0.289 58 L C 1.640 178.469 176.870 -0.068 0.000 1.044 58 L CA -0.548 54.256 54.840 -0.060 0.000 0.807 58 L CB 1.644 43.669 42.059 -0.057 0.000 1.192 58 L HN 0.240 nan 8.230 nan 0.000 0.425 59 K N 3.915 124.230 120.400 -0.141 0.000 2.281 59 K HA -0.187 4.132 4.320 -0.001 0.000 0.203 59 K C 1.641 178.119 176.600 -0.204 0.000 1.046 59 K CA 1.389 57.541 56.287 -0.226 0.000 0.938 59 K CB -0.098 32.263 32.500 -0.230 0.000 0.737 59 K HN 0.679 nan 8.250 nan 0.000 0.458 60 R N 0.611 121.050 120.500 -0.100 0.000 2.115 60 R HA 0.048 4.388 4.340 -0.001 0.000 0.226 60 R C 2.247 178.479 176.300 -0.113 0.000 1.100 60 R CA 1.040 57.095 56.100 -0.075 0.000 0.980 60 R CB -0.442 29.855 30.300 -0.005 0.000 0.875 60 R HN 0.209 nan 8.270 nan 0.000 0.445 61 A N 2.114 124.849 122.820 -0.143 0.000 1.872 61 A HA 0.026 4.346 4.320 -0.001 0.000 0.214 61 A C 2.282 179.729 177.584 -0.228 0.000 1.187 61 A CA 0.973 52.854 52.037 -0.261 0.000 0.614 61 A CB -0.389 18.358 19.000 -0.421 0.000 0.826 61 A HN 0.254 nan 8.150 nan 0.000 0.442 62 I N -0.886 119.529 120.570 -0.258 0.000 2.226 62 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 62 I C 2.687 178.419 176.117 -0.640 0.000 1.100 62 I CA 1.683 62.746 61.300 -0.394 0.000 1.374 62 I CB -0.369 37.359 38.000 -0.454 0.000 1.057 62 I HN 0.304 nan 8.210 nan 0.000 0.413 63 R N 0.522 120.663 120.500 -0.598 0.000 2.120 63 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 63 R C 2.291 178.492 176.300 -0.166 0.000 1.123 63 R CA 1.850 57.651 56.100 -0.499 0.000 0.975 63 R CB -0.201 29.912 30.300 -0.311 0.000 0.866 63 R HN 0.317 nan 8.270 nan 0.000 0.446 64 T N 1.725 116.225 114.554 -0.090 0.000 2.674 64 T HA -0.165 4.184 4.350 -0.001 0.000 0.265 64 T C 1.675 176.404 174.700 0.049 0.000 1.039 64 T CA 1.276 63.397 62.100 0.035 0.000 1.150 64 T CB -0.328 68.526 68.868 -0.023 0.000 0.864 64 T HN 0.143 nan 8.240 nan 0.000 0.427 65 L N 0.382 121.587 121.223 -0.030 0.000 1.997 65 L HA -0.161 4.179 4.340 -0.001 0.000 0.216 65 L C 2.077 179.048 176.870 0.169 0.000 1.074 65 L CA 1.881 56.733 54.840 0.020 0.000 0.763 65 L CB -1.086 40.952 42.059 -0.035 0.000 0.890 65 L HN 0.353 nan 8.230 nan 0.000 0.434 66 W N -0.072 121.180 121.300 -0.081 0.000 2.302 66 W HA -0.262 4.398 4.660 -0.001 0.000 0.320 66 W C 3.007 179.473 176.519 -0.089 0.000 1.241 66 W CA 1.893 59.167 57.345 -0.118 0.000 1.264 66 W CB -1.524 27.811 29.460 -0.208 0.000 1.154 66 W HN 0.379 nan 8.180 nan 0.000 0.483 67 H N -0.967 118.247 119.070 0.240 0.000 2.353 67 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 67 H C 2.315 177.705 175.328 0.103 0.000 1.090 67 H CA 2.033 58.164 56.048 0.138 0.000 1.327 67 H CB -0.938 28.883 29.762 0.098 0.000 1.383 67 H HN -0.041 nan 8.280 nan 0.000 0.508 68 V N 1.359 121.406 119.914 0.222 0.000 2.255 68 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 68 V C 2.505 178.688 176.094 0.148 0.000 1.051 68 V CA 1.881 64.277 62.300 0.160 0.000 1.018 68 V CB -0.533 31.363 31.823 0.122 0.000 0.641 68 V HN 0.434 nan 8.190 nan 0.000 0.445 69 Q N -0.657 119.218 119.800 0.125 0.000 2.077 69 Q HA -0.289 4.050 4.340 -0.001 0.000 0.206 69 Q C 2.187 178.228 176.000 0.068 0.000 0.989 69 Q CA 2.004 57.853 55.803 0.076 0.000 0.853 69 Q CB -0.380 28.379 28.738 0.035 0.000 0.907 69 Q HN 0.629 nan 8.270 nan 0.000 0.418 70 D N 0.204 120.653 120.400 0.082 0.000 2.092 70 D HA -0.180 4.460 4.640 -0.001 0.000 0.193 70 D C 1.982 178.336 176.300 0.091 0.000 0.994 70 D CA 1.232 55.277 54.000 0.075 0.000 0.828 70 D CB 0.085 40.948 40.800 0.105 0.000 0.963 70 D HN 0.128 nan 8.370 nan 0.000 0.450 71 Q N -0.515 119.353 119.800 0.114 0.000 2.170 71 Q HA -0.050 4.289 4.340 -0.001 0.000 0.203 71 Q C 2.217 178.271 176.000 0.089 0.000 0.976 71 Q CA 0.825 56.686 55.803 0.097 0.000 0.858 71 Q CB -0.274 28.523 28.738 0.098 0.000 0.907 71 Q HN 0.501 nan 8.270 nan 0.000 0.433 72 M N 0.121 119.781 119.600 0.100 0.000 2.561 72 M HA 0.007 4.486 4.480 -0.001 0.000 0.238 72 M C -0.259 176.095 176.300 0.091 0.000 1.131 72 M CA 0.114 55.472 55.300 0.097 0.000 1.046 72 M CB 0.143 32.819 32.600 0.127 0.000 1.532 72 M HN -0.021 nan 8.290 nan 0.000 0.497 73 D N 1.694 122.148 120.400 0.090 0.000 2.705 73 D HA -0.177 4.463 4.640 -0.001 0.000 0.240 73 D C -0.583 175.805 176.300 0.146 0.000 1.137 73 D CA 0.648 54.716 54.000 0.114 0.000 0.677 73 D CB -1.031 39.838 40.800 0.116 0.000 1.049 73 D HN 0.425 nan 8.370 nan 0.000 0.427 74 L N 0.290 121.533 121.223 0.032 0.000 3.291 74 L HA 0.304 4.643 4.340 -0.001 0.000 0.307 74 L C 1.716 178.389 176.870 -0.328 0.000 1.303 74 L CA -0.387 54.317 54.840 -0.226 0.000 0.949 74 L CB 0.137 42.116 42.059 -0.133 0.000 1.375 74 L HN 0.121 nan 8.230 nan 0.000 0.596 75 M N -0.599 118.936 119.600 -0.108 0.000 2.630 75 M HA -0.109 4.370 4.480 -0.001 0.000 0.254 75 M C 1.552 177.798 176.300 -0.089 0.000 1.092 75 M CA 1.706 56.951 55.300 -0.091 0.000 1.087 75 M CB -0.147 32.423 32.600 -0.050 0.000 1.453 75 M HN 0.471 nan 8.290 nan 0.000 0.509 76 Y N -1.111 119.183 120.300 -0.011 0.000 2.462 76 Y HA 0.399 4.949 4.550 -0.001 0.000 0.261 76 Y C 0.671 176.570 175.900 -0.002 0.000 1.146 76 Y CA -1.201 56.891 58.100 -0.013 0.000 1.283 76 Y CB -1.154 37.300 38.460 -0.009 0.000 1.090 76 Y HN -0.021 nan 8.280 nan 0.000 0.526 77 V N 0.305 119.925 119.914 -0.489 0.000 2.811 77 V HA 0.353 4.473 4.120 -0.001 0.000 0.302 77 V C -2.240 173.784 176.094 -0.116 0.000 1.063 77 V CA -2.396 59.747 62.300 -0.263 0.000 1.088 77 V CB 0.420 32.068 31.823 -0.292 0.000 0.982 77 V HN 0.046 nan 8.190 nan 0.000 0.485 78 P HA 0.287 nan 4.420 nan 0.000 0.268 78 P C -0.733 176.459 177.300 -0.180 0.000 1.205 78 P CA -0.018 63.028 63.100 -0.091 0.000 0.771 78 P CB 1.055 32.706 31.700 -0.082 0.000 0.858 79 V N 3.926 123.728 119.914 -0.188 0.000 2.540 79 V HA 0.237 4.356 4.120 -0.001 0.000 0.302 79 V C 0.137 175.970 176.094 -0.435 0.000 1.035 79 V CA -0.770 61.319 62.300 -0.353 0.000 0.873 79 V CB 2.347 33.977 31.823 -0.322 0.000 0.992 79 V HN 0.241 nan 8.190 nan 0.000 0.428 80 V N 4.605 124.180 119.914 -0.566 0.000 2.370 80 V HA 0.398 4.517 4.120 -0.001 0.000 0.279 80 V C -0.602 175.283 176.094 -0.348 0.000 1.029 80 V CA -0.668 61.407 62.300 -0.375 0.000 0.870 80 V CB 1.113 32.676 31.823 -0.432 0.000 0.984 80 V HN 0.923 nan 8.190 nan 0.000 0.451 81 H N 2.153 121.198 119.070 -0.041 0.000 2.597 81 H HA 0.583 5.138 4.556 -0.001 0.000 0.303 81 H C 0.094 175.434 175.328 0.020 0.000 1.057 81 H CA 0.009 56.047 56.048 -0.016 0.000 1.261 81 H CB 1.341 31.089 29.762 -0.024 0.000 1.397 81 H HN 0.588 nan 8.280 nan 0.000 0.461 82 S N 3.961 119.717 115.700 0.095 0.000 2.519 82 S HA 0.084 4.553 4.470 -0.001 0.000 0.309 82 S C 0.991 175.592 174.600 0.003 0.000 1.100 82 S CA -1.039 57.186 58.200 0.042 0.000 1.059 82 S CB 0.509 63.679 63.200 -0.049 0.000 1.008 82 S HN 0.857 nan 8.310 nan 0.000 0.478 83 W N 5.977 127.297 121.300 0.032 0.000 2.364 83 W HA -0.134 4.526 4.660 -0.001 0.000 0.281 83 W C 0.964 177.469 176.519 -0.022 0.000 1.219 83 W CA 0.693 58.031 57.345 -0.011 0.000 1.220 83 W CB -0.772 28.785 29.460 0.162 0.000 1.127 83 W HN 0.728 nan 8.180 nan 0.000 0.556 84 R N 0.938 120.835 120.500 -1.004 0.000 2.200 84 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 84 R C 2.184 178.295 176.300 -0.315 0.000 1.127 84 R CA 1.348 56.961 56.100 -0.812 0.000 0.989 84 R CB -0.459 29.390 30.300 -0.752 0.000 0.869 84 R HN 0.319 nan 8.270 nan 0.000 0.459 85 L N 0.323 121.435 121.223 -0.185 0.000 2.592 85 L HA 0.060 4.400 4.340 -0.001 0.000 0.227 85 L C 0.340 177.228 176.870 0.030 0.000 1.127 85 L CA -0.213 54.595 54.840 -0.054 0.000 0.884 85 L CB -0.217 41.834 42.059 -0.014 0.000 1.065 85 L HN 0.183 nan 8.230 nan 0.000 0.457 86 N N 1.446 120.097 118.700 -0.082 0.000 2.237 86 N HA -0.122 4.617 4.740 -0.001 0.000 0.245 86 N C 0.335 175.764 175.510 -0.135 0.000 1.239 86 N CA 0.099 52.995 53.050 -0.257 0.000 0.842 86 N CB 0.446 38.521 38.487 -0.687 0.000 1.089 86 N HN 0.081 nan 8.380 nan 0.000 0.454 87 E N 1.914 121.849 120.200 -0.442 0.000 2.459 87 E HA -0.140 4.209 4.350 -0.001 0.000 0.264 87 E C 0.036 176.723 176.600 0.145 0.000 1.055 87 E CA -0.073 56.227 56.400 -0.167 0.000 0.957 87 E CB 0.545 30.063 29.700 -0.304 0.000 0.952 87 E HN 0.276 nan 8.360 nan 0.000 0.448 88 R N 3.618 124.169 120.500 0.085 0.000 2.537 88 R HA -0.110 4.230 4.340 -0.001 0.000 0.281 88 R C -0.498 175.820 176.300 0.029 0.000 0.988 88 R CA 0.023 56.146 56.100 0.039 0.000 1.077 88 R CB -0.019 30.202 30.300 -0.131 0.000 0.932 88 R HN 0.673 nan 8.270 nan 0.000 0.409 89 H N 4.503 123.493 119.070 -0.134 0.000 2.848 89 H HA -0.039 4.516 4.556 -0.001 0.000 0.317 89 H C -0.428 174.734 175.328 -0.276 0.000 1.046 89 H CA 0.336 56.168 56.048 -0.360 0.000 1.470 89 H CB 0.480 29.718 29.762 -0.873 0.000 1.483 89 H HN 0.556 nan 8.280 nan 0.000 0.548 90 Y N 3.859 124.057 120.300 -0.171 0.000 2.468 90 Y HA 0.101 4.650 4.550 -0.001 0.000 0.268 90 Y C 1.771 177.583 175.900 -0.146 0.000 1.177 90 Y CA 0.544 58.569 58.100 -0.125 0.000 1.265 90 Y CB 0.005 38.408 38.460 -0.095 0.000 1.103 90 Y HN 1.072 nan 8.280 nan 0.000 0.522 91 G N 1.157 110.096 108.800 0.230 0.000 2.614 91 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.303 91 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.303 91 G C 1.391 176.270 174.900 -0.034 0.000 1.270 91 G CA 0.611 45.765 45.100 0.089 0.000 0.988 91 G HN 0.606 nan 8.290 nan 0.000 0.551 92 A N -0.595 122.130 122.820 -0.158 0.000 2.235 92 A HA 0.475 4.794 4.320 -0.001 0.000 0.208 92 A C 2.402 179.835 177.584 -0.252 0.000 1.172 92 A CA 1.618 53.549 52.037 -0.177 0.000 0.786 92 A CB -0.288 18.593 19.000 -0.198 0.000 0.804 92 A HN 0.733 nan 8.150 nan 0.000 0.479 93 L N -0.265 120.737 121.223 -0.368 0.000 2.418 93 L HA 0.028 4.367 4.340 -0.001 0.000 0.218 93 L C 0.618 177.356 176.870 -0.221 0.000 1.125 93 L CA -0.117 54.431 54.840 -0.487 0.000 0.835 93 L CB -0.362 41.040 42.059 -1.095 0.000 0.953 93 L HN 0.148 nan 8.230 nan 0.000 0.454 94 S N 0.927 116.585 115.700 -0.071 0.000 2.596 94 S HA 0.249 4.718 4.470 -0.001 0.000 0.298 94 S C 1.227 175.878 174.600 0.085 0.000 1.255 94 S CA 0.705 58.979 58.200 0.122 0.000 1.083 94 S CB 0.528 63.824 63.200 0.160 0.000 0.837 94 S HN 0.617 nan 8.310 nan 0.000 0.499 95 G N 2.328 111.070 108.800 -0.096 0.000 2.254 95 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.225 95 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.225 95 G C 0.031 174.620 174.900 -0.517 0.000 1.003 95 G CA -0.487 44.214 45.100 -0.664 0.000 0.622 95 G HN 0.581 nan 8.290 nan 0.000 0.507 96 L N 1.662 122.778 121.223 -0.178 0.000 2.397 96 L HA 0.270 4.609 4.340 -0.001 0.000 0.271 96 L C 0.813 177.582 176.870 -0.167 0.000 1.148 96 L CA -0.599 54.196 54.840 -0.075 0.000 0.825 96 L CB 0.720 42.833 42.059 0.090 0.000 1.117 96 L HN 0.343 nan 8.230 nan 0.000 0.456 97 N N 2.664 121.250 118.700 -0.189 0.000 2.475 97 N HA -0.014 4.725 4.740 -0.001 0.000 0.267 97 N C 0.677 176.046 175.510 -0.234 0.000 1.169 97 N CA -0.025 52.873 53.050 -0.252 0.000 0.947 97 N CB 1.026 39.408 38.487 -0.174 0.000 1.061 97 N HN 0.580 nan 8.380 nan 0.000 0.466 98 K N 3.035 123.127 120.400 -0.514 0.000 2.103 98 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 98 K C 1.757 178.294 176.600 -0.104 0.000 1.048 98 K CA 1.634 57.629 56.287 -0.487 0.000 0.930 98 K CB -0.077 32.014 32.500 -0.681 0.000 0.716 98 K HN 0.626 nan 8.250 nan 0.000 0.444 99 A N 1.851 124.609 122.820 -0.104 0.000 1.898 99 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 99 A C 1.959 179.549 177.584 0.010 0.000 1.181 99 A CA 1.319 53.336 52.037 -0.033 0.000 0.620 99 A CB -0.329 18.644 19.000 -0.046 0.000 0.819 99 A HN 0.278 nan 8.150 nan 0.000 0.442 100 E N -0.674 119.526 120.200 0.001 0.000 2.077 100 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 100 E C 2.060 178.725 176.600 0.109 0.000 0.989 100 E CA 1.630 58.049 56.400 0.031 0.000 0.800 100 E CB -0.313 29.392 29.700 0.008 0.000 0.746 100 E HN 0.617 nan 8.360 nan 0.000 0.452 101 T N 0.878 115.550 114.554 0.196 0.000 2.746 101 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 101 T C 2.006 176.951 174.700 0.409 0.000 1.039 101 T CA 1.249 63.592 62.100 0.405 0.000 1.142 101 T CB -0.178 68.998 68.868 0.512 0.000 0.866 101 T HN 0.236 nan 8.240 nan 0.000 0.444 102 A N 1.377 124.351 122.820 0.256 0.000 1.929 102 A HA 0.301 4.621 4.320 -0.001 0.000 0.216 102 A C 2.656 180.303 177.584 0.104 0.000 1.176 102 A CA 1.540 53.686 52.037 0.182 0.000 0.628 102 A CB -1.044 18.030 19.000 0.125 0.000 0.816 102 A HN 0.486 nan 8.150 nan 0.000 0.444 103 A N -0.152 122.709 122.820 0.068 0.000 1.940 103 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 103 A C 2.119 179.692 177.584 -0.019 0.000 1.176 103 A CA 2.169 54.217 52.037 0.019 0.000 0.631 103 A CB -0.365 18.638 19.000 0.005 0.000 0.814 103 A HN 0.561 nan 8.150 nan 0.000 0.446 104 K N -2.376 118.004 120.400 -0.033 0.000 2.128 104 K HA 0.009 4.328 4.320 -0.001 0.000 0.202 104 K C 0.981 177.365 176.600 -0.361 0.000 1.050 104 K CA 0.981 57.121 56.287 -0.245 0.000 0.966 104 K CB -0.060 32.215 32.500 -0.376 0.000 0.759 104 K HN 0.521 nan 8.250 nan 0.000 0.454 105 Y N -0.021 120.316 120.300 0.062 0.000 2.467 105 Y HA 0.330 4.880 4.550 -0.001 0.000 0.250 105 Y C 0.391 176.254 175.900 -0.062 0.000 1.155 105 Y CA 0.050 58.160 58.100 0.016 0.000 1.249 105 Y CB 1.337 39.837 38.460 0.067 0.000 1.146 105 Y HN 0.218 nan 8.280 nan 0.000 0.524 106 G N 0.588 109.432 108.800 0.074 0.000 2.705 106 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 106 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 106 G C -0.159 174.757 174.900 0.026 0.000 1.285 106 G CA -0.296 44.817 45.100 0.022 0.000 0.800 106 G HN 0.170 nan 8.290 nan 0.000 0.611 107 D N 0.094 120.505 120.400 0.019 0.000 2.144 107 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 107 D C 1.947 178.246 176.300 -0.002 0.000 0.984 107 D CA 1.462 55.478 54.000 0.027 0.000 0.834 107 D CB 0.054 40.868 40.800 0.023 0.000 0.955 107 D HN 0.717 nan 8.370 nan 0.000 0.465 108 E N 0.398 120.577 120.200 -0.035 0.000 2.017 108 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 108 E C 1.986 178.501 176.600 -0.141 0.000 0.997 108 E CA 1.065 57.427 56.400 -0.063 0.000 0.804 108 E CB 0.101 29.764 29.700 -0.062 0.000 0.757 108 E HN -0.054 nan 8.360 nan 0.000 0.448 109 Q N 0.654 120.313 119.800 -0.235 0.000 2.047 109 Q HA -0.207 4.132 4.340 -0.001 0.000 0.211 109 Q C 2.103 177.755 176.000 -0.579 0.000 1.005 109 Q CA 2.431 57.912 55.803 -0.536 0.000 0.866 109 Q CB -0.810 27.549 28.738 -0.633 0.000 0.938 109 Q HN 0.258 nan 8.270 nan 0.000 0.414 110 V N 0.143 119.914 119.914 -0.239 0.000 2.282 110 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 110 V C 2.339 178.525 176.094 0.152 0.000 1.057 110 V CA 1.809 64.173 62.300 0.107 0.000 1.032 110 V CB -0.707 31.267 31.823 0.253 0.000 0.645 110 V HN 0.439 nan 8.190 nan 0.000 0.447 111 L N -0.368 120.898 121.223 0.073 0.000 2.079 111 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 111 L C 2.286 179.201 176.870 0.075 0.000 1.081 111 L CA 1.758 56.651 54.840 0.088 0.000 0.752 111 L CB -0.463 41.625 42.059 0.049 0.000 0.896 111 L HN 0.153 nan 8.230 nan 0.000 0.433 112 V N -1.928 117.975 119.914 -0.019 0.000 2.307 112 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 112 V C 2.224 178.385 176.094 0.111 0.000 1.045 112 V CA 1.665 63.953 62.300 -0.019 0.000 1.024 112 V CB -0.804 30.930 31.823 -0.150 0.000 0.651 112 V HN 0.517 nan 8.190 nan 0.000 0.449 113 W N 0.795 122.114 121.300 0.031 0.000 2.350 113 W HA -0.086 4.573 4.660 -0.001 0.000 0.289 113 W C 2.680 179.270 176.519 0.119 0.000 1.215 113 W CA 1.224 58.581 57.345 0.020 0.000 1.236 113 W CB -0.772 28.645 29.460 -0.072 0.000 1.130 113 W HN 0.250 nan 8.180 nan 0.000 0.541 114 R N -0.744 119.995 120.500 0.399 0.000 2.080 114 R HA -0.011 4.328 4.340 -0.001 0.000 0.222 114 R C 1.840 178.285 176.300 0.242 0.000 1.107 114 R CA 0.815 57.160 56.100 0.409 0.000 0.980 114 R CB -0.093 30.459 30.300 0.419 0.000 0.879 114 R HN -0.199 nan 8.270 nan 0.000 0.439 115 R N -0.226 120.385 120.500 0.185 0.000 2.509 115 R HA 0.197 4.536 4.340 -0.001 0.000 0.297 115 R C -0.021 176.355 176.300 0.127 0.000 0.951 115 R CA -0.079 56.105 56.100 0.141 0.000 1.103 115 R CB 0.813 31.189 30.300 0.126 0.000 1.283 115 R HN -0.048 nan 8.270 nan 0.000 0.534 116 S N 0.777 116.547 115.700 0.118 0.000 2.498 116 S HA -0.045 4.424 4.470 -0.001 0.000 0.281 116 S C 1.020 175.691 174.600 0.119 0.000 1.265 116 S CA -0.337 57.929 58.200 0.109 0.000 1.071 116 S CB 0.323 63.574 63.200 0.086 0.000 0.894 116 S HN 0.316 nan 8.310 nan 0.000 0.491 117 Y N 4.430 124.744 120.300 0.023 0.000 2.181 117 Y HA -0.125 4.424 4.550 -0.001 0.000 0.288 117 Y C 1.904 177.809 175.900 0.008 0.000 1.146 117 Y CA 2.495 60.603 58.100 0.013 0.000 1.164 117 Y CB 0.062 38.528 38.460 0.010 0.000 0.982 117 Y HN 0.856 nan 8.280 nan 0.000 0.515 118 D N -2.015 118.379 120.400 -0.011 0.000 2.479 118 D HA 0.051 4.690 4.640 -0.001 0.000 0.216 118 D C 0.014 176.284 176.300 -0.050 0.000 1.110 118 D CA 0.673 54.623 54.000 -0.084 0.000 0.841 118 D CB -0.717 40.109 40.800 0.043 0.000 1.040 118 D HN 0.276 nan 8.370 nan 0.000 0.505 119 T N 0.143 114.695 114.554 -0.004 0.000 2.788 119 T HA 0.528 4.878 4.350 -0.001 0.000 0.296 119 T C -2.774 171.952 174.700 0.044 0.000 1.009 119 T CA -1.710 60.404 62.100 0.023 0.000 0.949 119 T CB 2.272 71.171 68.868 0.052 0.000 0.946 119 T HN -0.160 nan 8.240 nan 0.000 0.453 120 P HA 0.387 nan 4.420 nan 0.000 0.276 120 P C -2.650 174.653 177.300 0.004 0.000 1.244 120 P CA -1.695 61.387 63.100 -0.031 0.000 0.801 120 P CB -0.211 31.432 31.700 -0.095 0.000 1.006 121 P HA 0.128 nan 4.420 nan 0.000 0.271 121 P C -2.205 174.854 177.300 -0.402 0.000 1.238 121 P CA -1.027 61.809 63.100 -0.440 0.000 0.794 121 P CB -1.499 29.966 31.700 -0.391 0.000 0.959 122 P HA 0.047 nan 4.420 nan 0.000 0.269 122 P C -0.634 176.503 177.300 -0.272 0.000 1.209 122 P CA 0.253 63.144 63.100 -0.348 0.000 0.776 122 P CB 0.215 31.673 31.700 -0.403 0.000 0.876 123 A N 3.907 126.617 122.820 -0.184 0.000 2.351 123 A HA 0.330 4.649 4.320 -0.001 0.000 0.257 123 A C 0.482 177.987 177.584 -0.132 0.000 1.087 123 A CA -0.614 51.325 52.037 -0.163 0.000 0.798 123 A CB -0.281 18.633 19.000 -0.143 0.000 1.033 123 A HN 0.542 nan 8.150 nan 0.000 0.488 124 L N 1.884 123.039 121.223 -0.113 0.000 2.485 124 L HA 0.073 4.412 4.340 -0.001 0.000 0.275 124 L C 0.592 177.427 176.870 -0.059 0.000 1.207 124 L CA -0.303 54.496 54.840 -0.068 0.000 0.855 124 L CB 0.208 42.241 42.059 -0.045 0.000 1.114 124 L HN 0.653 nan 8.230 nan 0.000 0.485 125 E N 3.693 123.874 120.200 -0.031 0.000 2.413 125 E HA 0.005 4.355 4.350 -0.001 0.000 0.263 125 E C -1.560 175.055 176.600 0.025 0.000 1.015 125 E CA -1.567 54.827 56.400 -0.009 0.000 0.916 125 E CB 0.353 30.051 29.700 -0.003 0.000 0.947 125 E HN 0.356 nan 8.360 nan 0.000 0.440 126 P HA -0.109 nan 4.420 nan 0.000 0.220 126 P C 0.960 178.350 177.300 0.151 0.000 1.144 126 P CA 1.245 64.434 63.100 0.150 0.000 0.800 126 P CB 0.273 32.006 31.700 0.055 0.000 0.772 127 G N -1.555 107.289 108.800 0.073 0.000 3.189 127 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.225 127 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.225 127 G C 0.164 175.099 174.900 0.058 0.000 1.159 127 G CA -0.110 45.028 45.100 0.063 0.000 0.763 127 G HN 0.179 nan 8.290 nan 0.000 0.549 128 D N 1.288 121.721 120.400 0.054 0.000 2.424 128 D HA -0.016 4.623 4.640 -0.001 0.000 0.244 128 D C 1.716 178.047 176.300 0.052 0.000 1.134 128 D CA -0.027 53.998 54.000 0.041 0.000 0.881 128 D CB 1.144 41.960 40.800 0.027 0.000 1.191 128 D HN 0.523 nan 8.370 nan 0.000 0.445 129 E N 3.589 123.819 120.200 0.050 0.000 2.130 129 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 129 E C 1.312 177.948 176.600 0.060 0.000 0.998 129 E CA 1.040 57.473 56.400 0.055 0.000 0.806 129 E CB -0.128 29.602 29.700 0.051 0.000 0.738 129 E HN 0.425 nan 8.360 nan 0.000 0.459 130 R N 1.009 121.545 120.500 0.060 0.000 2.316 130 R HA 0.162 4.501 4.340 -0.001 0.000 0.202 130 R C 0.774 177.107 176.300 0.055 0.000 1.029 130 R CA 0.278 56.419 56.100 0.068 0.000 1.018 130 R CB -0.099 30.247 30.300 0.077 0.000 0.888 130 R HN 0.197 nan 8.270 nan 0.000 0.471 131 A N 2.156 124.983 122.820 0.012 0.000 2.406 131 A HA 0.150 4.469 4.320 -0.001 0.000 0.243 131 A C -1.491 176.000 177.584 -0.155 0.000 1.082 131 A CA -0.980 50.984 52.037 -0.121 0.000 0.786 131 A CB 0.061 18.986 19.000 -0.125 0.000 1.029 131 A HN 0.021 nan 8.150 nan 0.000 0.495 132 P HA 0.045 nan 4.420 nan 0.000 0.261 132 P C 0.415 177.696 177.300 -0.031 0.000 1.268 132 P CA 0.535 63.568 63.100 -0.112 0.000 0.833 132 P CB -0.004 31.535 31.700 -0.267 0.000 1.231 133 Y N 1.627 121.967 120.300 0.067 0.000 2.151 133 Y HA -0.099 4.451 4.550 -0.001 0.000 0.284 133 Y C 2.603 178.540 175.900 0.061 0.000 1.166 133 Y CA 1.511 59.635 58.100 0.040 0.000 1.163 133 Y CB -1.691 36.767 38.460 -0.002 0.000 0.974 133 Y HN 0.009 nan 8.280 nan 0.000 0.511 134 A N -1.086 121.856 122.820 0.204 0.000 2.308 134 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 134 A C 0.375 178.015 177.584 0.092 0.000 1.216 134 A CA -0.112 52.001 52.037 0.127 0.000 0.864 134 A CB -0.251 18.810 19.000 0.101 0.000 0.902 134 A HN 0.154 nan 8.150 nan 0.000 0.499 135 D N 0.653 121.129 120.400 0.127 0.000 2.343 135 D HA 0.187 4.826 4.640 -0.001 0.000 0.255 135 D C -1.681 174.590 176.300 -0.047 0.000 1.187 135 D CA -1.698 52.339 54.000 0.062 0.000 0.875 135 D CB 1.391 42.299 40.800 0.181 0.000 1.136 135 D HN 0.010 nan 8.370 nan 0.000 0.469 136 P HA -0.099 nan 4.420 nan 0.000 0.219 136 P C 1.196 178.365 177.300 -0.219 0.000 1.146 136 P CA 0.941 63.971 63.100 -0.117 0.000 0.808 136 P CB 0.292 31.931 31.700 -0.100 0.000 0.779 137 R N -1.392 118.859 120.500 -0.415 0.000 2.117 137 R HA -0.161 4.179 4.340 -0.001 0.000 0.243 137 R C 1.367 177.260 176.300 -0.679 0.000 1.143 137 R CA 1.471 57.171 56.100 -0.667 0.000 0.968 137 R CB -0.675 28.926 30.300 -1.164 0.000 0.863 137 R HN 0.332 nan 8.270 nan 0.000 0.444 138 Y N -0.985 119.269 120.300 -0.076 0.000 2.485 138 Y HA 0.366 4.915 4.550 -0.001 0.000 0.260 138 Y C 1.745 177.565 175.900 -0.134 0.000 1.173 138 Y CA -0.383 57.620 58.100 -0.162 0.000 1.252 138 Y CB -0.267 38.114 38.460 -0.133 0.000 1.123 138 Y HN 0.020 nan 8.280 nan 0.000 0.524 139 A N 1.194 124.000 122.820 -0.023 0.000 1.997 139 A HA -0.282 4.038 4.320 -0.001 0.000 0.221 139 A C 2.239 179.817 177.584 -0.009 0.000 1.172 139 A CA 2.563 54.596 52.037 -0.006 0.000 0.645 139 A CB -0.726 18.260 19.000 -0.024 0.000 0.813 139 A HN 0.406 nan 8.150 nan 0.000 0.454 140 K N -0.779 119.607 120.400 -0.023 0.000 2.358 140 K HA 0.548 4.867 4.320 -0.001 0.000 0.197 140 K C 0.287 176.864 176.600 -0.038 0.000 1.025 140 K CA 0.576 56.857 56.287 -0.011 0.000 1.104 140 K CB -0.547 31.964 32.500 0.018 0.000 0.855 140 K HN 0.292 nan 8.250 nan 0.000 0.531 141 V N 3.194 123.030 119.914 -0.129 0.000 2.455 141 V HA 0.216 4.335 4.120 -0.001 0.000 0.273 141 V C -2.477 173.533 176.094 -0.140 0.000 1.045 141 V CA -2.133 60.005 62.300 -0.268 0.000 0.976 141 V CB 0.959 32.347 31.823 -0.725 0.000 0.993 141 V HN 0.262 nan 8.190 nan 0.000 0.475 142 P HA 0.095 nan 4.420 nan 0.000 0.262 142 P C 0.854 178.132 177.300 -0.038 0.000 1.182 142 P CA 0.062 63.144 63.100 -0.031 0.000 0.761 142 P CB 0.512 32.213 31.700 0.002 0.000 0.795 143 R N 3.527 124.022 120.500 -0.008 0.000 2.119 143 R HA -0.227 4.113 4.340 -0.001 0.000 0.246 143 R C 1.841 178.167 176.300 0.042 0.000 1.146 143 R CA 1.835 57.957 56.100 0.037 0.000 0.962 143 R CB -0.174 30.110 30.300 -0.026 0.000 0.863 143 R HN 0.592 nan 8.270 nan 0.000 0.442 144 E N 0.106 120.306 120.200 -0.001 0.000 2.482 144 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 144 E C 0.930 177.525 176.600 -0.010 0.000 1.047 144 E CA 0.999 57.396 56.400 -0.005 0.000 0.869 144 E CB 0.096 29.788 29.700 -0.015 0.000 0.836 144 E HN 0.511 nan 8.360 nan 0.000 0.520 145 Q N 0.240 120.030 119.800 -0.018 0.000 2.319 145 Q HA 0.280 4.619 4.340 -0.001 0.000 0.202 145 Q C 0.133 176.090 176.000 -0.072 0.000 0.896 145 Q CA -0.148 55.655 55.803 -0.000 0.000 0.942 145 Q CB 0.555 29.338 28.738 0.074 0.000 1.083 145 Q HN 0.262 nan 8.270 nan 0.000 0.510 146 L N 3.536 124.668 121.223 -0.152 0.000 2.265 146 L HA 0.321 4.660 4.340 -0.001 0.000 0.288 146 L C -2.019 174.604 176.870 -0.412 0.000 1.058 146 L CA -1.753 52.903 54.840 -0.308 0.000 0.809 146 L CB 0.594 42.471 42.059 -0.302 0.000 1.179 146 L HN -0.059 nan 8.230 nan 0.000 0.429 147 P HA 0.188 nan 4.420 nan 0.000 0.279 147 P C 0.070 176.741 177.300 -1.049 0.000 1.252 147 P CA -0.459 62.198 63.100 -0.738 0.000 0.811 147 P CB 1.806 33.027 31.700 -0.799 0.000 1.035 148 L N -0.398 120.344 121.223 -0.800 0.000 2.638 148 L HA 0.250 4.589 4.340 -0.001 0.000 0.232 148 L C 1.170 177.602 176.870 -0.731 0.000 1.099 148 L CA 0.497 54.892 54.840 -0.743 0.000 0.883 148 L CB 0.410 42.271 42.059 -0.331 0.000 1.136 148 L HN 0.508 nan 8.230 nan 0.000 0.492 149 T N -0.571 113.577 114.554 -0.677 0.000 2.786 149 T HA 0.407 4.757 4.350 -0.001 0.000 0.316 149 T C -1.868 172.634 174.700 -0.331 0.000 1.503 149 T CA -0.472 61.412 62.100 -0.360 0.000 1.019 149 T CB 1.988 70.725 68.868 -0.219 0.000 1.415 149 T HN 0.081 nan 8.240 nan 0.000 0.496 150 E N 0.646 120.718 120.200 -0.213 0.000 2.343 150 E HA 0.535 4.884 4.350 -0.001 0.000 0.278 150 E C -0.750 175.743 176.600 -0.178 0.000 0.910 150 E CA -0.996 55.288 56.400 -0.193 0.000 0.757 150 E CB 1.805 31.408 29.700 -0.162 0.000 1.218 150 E HN 0.945 nan 8.360 nan 0.000 0.435 151 C N 0.426 119.623 119.300 -0.172 0.000 2.354 151 C HA 0.475 4.935 4.460 -0.001 0.000 0.381 151 C C 1.758 176.617 174.990 -0.219 0.000 1.240 151 C CA -0.805 58.107 59.018 -0.176 0.000 2.089 151 C CB 0.012 27.651 27.740 -0.168 0.000 2.234 151 C HN 0.970 nan 8.230 nan 0.000 0.544 152 L N 1.465 122.558 121.223 -0.217 0.000 2.081 152 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 152 L C 2.696 179.366 176.870 -0.334 0.000 1.080 152 L CA 2.161 56.895 54.840 -0.177 0.000 0.754 152 L CB -0.919 41.151 42.059 0.020 0.000 0.893 152 L HN 0.943 nan 8.230 nan 0.000 0.433 153 K N -0.594 119.313 120.400 -0.821 0.000 2.044 153 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 153 K C 1.719 178.139 176.600 -0.299 0.000 1.049 153 K CA 2.035 57.815 56.287 -0.845 0.000 0.927 153 K CB -0.309 31.578 32.500 -1.021 0.000 0.713 153 K HN 0.437 nan 8.250 nan 0.000 0.443 154 D N 0.065 120.321 120.400 -0.239 0.000 2.123 154 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 154 D C 1.858 178.110 176.300 -0.081 0.000 0.992 154 D CA 1.612 55.534 54.000 -0.130 0.000 0.833 154 D CB -0.498 40.225 40.800 -0.127 0.000 0.954 154 D HN 0.332 nan 8.370 nan 0.000 0.455 155 T N 1.023 115.525 114.554 -0.086 0.000 2.708 155 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 155 T C 2.365 177.042 174.700 -0.038 0.000 1.037 155 T CA 0.957 63.037 62.100 -0.033 0.000 1.146 155 T CB -0.458 68.396 68.868 -0.023 0.000 0.865 155 T HN -0.022 nan 8.240 nan 0.000 0.435 156 V N 2.080 121.975 119.914 -0.032 0.000 2.282 156 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 156 V C 2.953 179.017 176.094 -0.050 0.000 1.057 156 V CA 1.862 64.153 62.300 -0.015 0.000 1.032 156 V CB -1.372 30.500 31.823 0.081 0.000 0.645 156 V HN 0.562 nan 8.190 nan 0.000 0.447 157 A N 0.032 122.827 122.820 -0.041 0.000 1.978 157 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 157 A C 2.415 179.968 177.584 -0.053 0.000 1.170 157 A CA 2.298 54.312 52.037 -0.040 0.000 0.636 157 A CB -0.565 18.419 19.000 -0.026 0.000 0.810 157 A HN 0.583 nan 8.150 nan 0.000 0.448 158 R N -0.752 119.714 120.500 -0.056 0.000 2.100 158 R HA 0.015 4.354 4.340 -0.001 0.000 0.220 158 R C 1.700 177.886 176.300 -0.191 0.000 1.091 158 R CA 1.386 57.430 56.100 -0.095 0.000 0.986 158 R CB -0.264 30.019 30.300 -0.027 0.000 0.888 158 R HN 0.244 nan 8.270 nan 0.000 0.444 159 V N 1.406 121.230 119.914 -0.150 0.000 2.379 159 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 159 V C 2.370 178.370 176.094 -0.158 0.000 1.044 159 V CA 1.400 63.602 62.300 -0.163 0.000 1.036 159 V CB -0.393 31.355 31.823 -0.126 0.000 0.664 159 V HN 0.304 nan 8.190 nan 0.000 0.453 160 L N -0.072 121.047 121.223 -0.173 0.000 2.021 160 L HA -0.185 4.155 4.340 -0.001 0.000 0.215 160 L C 0.035 176.838 176.870 -0.112 0.000 1.074 160 L CA 2.117 56.834 54.840 -0.206 0.000 0.760 160 L CB -1.669 40.229 42.059 -0.267 0.000 0.889 160 L HN 0.361 nan 8.230 nan 0.000 0.433 161 P HA -0.198 nan 4.420 nan 0.000 0.218 161 P C 1.639 178.885 177.300 -0.090 0.000 1.148 161 P CA 1.086 64.140 63.100 -0.078 0.000 0.822 161 P CB 0.065 31.728 31.700 -0.062 0.000 0.784 162 L N -1.215 119.936 121.223 -0.121 0.000 2.056 162 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 162 L C 2.178 178.958 176.870 -0.151 0.000 1.078 162 L CA 1.623 56.382 54.840 -0.134 0.000 0.749 162 L CB -1.412 40.548 42.059 -0.164 0.000 0.901 162 L HN 0.079 nan 8.230 nan 0.000 0.433 163 W N 0.550 121.680 121.300 -0.283 0.000 2.353 163 W HA -0.267 4.392 4.660 -0.001 0.000 0.319 163 W C 2.147 178.532 176.519 -0.223 0.000 1.207 163 W CA 1.872 59.043 57.345 -0.289 0.000 1.291 163 W CB -0.422 28.850 29.460 -0.313 0.000 1.159 163 W HN 0.296 nan 8.180 nan 0.000 0.478 164 N N 0.660 119.289 118.700 -0.118 0.000 2.120 164 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 164 N C 1.528 176.913 175.510 -0.209 0.000 1.024 164 N CA 2.134 55.089 53.050 -0.158 0.000 0.852 164 N CB -0.679 37.790 38.487 -0.030 0.000 1.003 164 N HN 0.461 nan 8.380 nan 0.000 0.424 165 E N -0.673 119.429 120.200 -0.163 0.000 2.250 165 E HA 0.053 4.402 4.350 -0.001 0.000 0.192 165 E C 1.458 177.974 176.600 -0.139 0.000 0.986 165 E CA 0.502 56.830 56.400 -0.119 0.000 0.849 165 E CB 0.307 29.968 29.700 -0.065 0.000 0.797 165 E HN 0.142 nan 8.360 nan 0.000 0.482 166 S N -0.567 115.013 115.700 -0.201 0.000 3.313 166 S HA 0.108 4.577 4.470 -0.001 0.000 0.247 166 S C 1.752 176.167 174.600 -0.309 0.000 1.058 166 S CA -0.259 57.853 58.200 -0.147 0.000 0.794 166 S CB -0.153 63.050 63.200 0.006 0.000 0.842 166 S HN 0.064 nan 8.310 nan 0.000 0.526 167 I N 2.778 122.974 120.570 -0.624 0.000 2.142 167 I HA -0.058 4.112 4.170 -0.001 0.000 0.240 167 I C 2.897 178.482 176.117 -0.888 0.000 1.078 167 I CA 1.367 62.149 61.300 -0.863 0.000 1.343 167 I CB -0.569 36.874 38.000 -0.930 0.000 1.046 167 I HN 0.425 nan 8.210 nan 0.000 0.405 168 A N 1.213 123.248 122.820 -1.310 0.000 1.883 168 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 168 A C 0.151 177.400 177.584 -0.559 0.000 1.186 168 A CA 1.926 53.288 52.037 -1.125 0.000 0.624 168 A CB -1.975 16.358 19.000 -1.111 0.000 0.822 168 A HN 0.272 nan 8.150 nan 0.000 0.444 169 P HA -0.115 nan 4.420 nan 0.000 0.215 169 P C 1.789 178.973 177.300 -0.193 0.000 1.153 169 P CA 1.897 64.854 63.100 -0.239 0.000 0.853 169 P CB -0.116 31.480 31.700 -0.173 0.000 0.788 170 A N -0.571 122.138 122.820 -0.185 0.000 1.883 170 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 170 A C 2.326 179.836 177.584 -0.122 0.000 1.186 170 A CA 2.039 54.023 52.037 -0.089 0.000 0.624 170 A CB -1.776 17.240 19.000 0.028 0.000 0.822 170 A HN 0.017 nan 8.150 nan 0.000 0.444 171 V N 0.162 119.932 119.914 -0.239 0.000 2.287 171 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 171 V C 2.452 178.287 176.094 -0.432 0.000 1.053 171 V CA 2.490 64.614 62.300 -0.293 0.000 1.027 171 V CB -0.745 30.852 31.823 -0.376 0.000 0.646 171 V HN 0.567 nan 8.190 nan 0.000 0.447 172 K N 0.400 120.543 120.400 -0.429 0.000 2.148 172 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 172 K C 2.170 178.722 176.600 -0.080 0.000 1.050 172 K CA 1.277 57.372 56.287 -0.319 0.000 0.942 172 K CB -0.409 31.971 32.500 -0.200 0.000 0.724 172 K HN 0.465 nan 8.250 nan 0.000 0.446 173 A N 0.654 123.431 122.820 -0.072 0.000 2.178 173 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 173 A C 1.554 179.166 177.584 0.046 0.000 1.157 173 A CA 1.311 53.345 52.037 -0.005 0.000 0.689 173 A CB -0.661 18.331 19.000 -0.014 0.000 0.787 173 A HN 0.471 nan 8.150 nan 0.000 0.465 174 G N -1.274 107.568 108.800 0.070 0.000 2.141 174 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.242 174 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.242 174 G C 0.028 174.998 174.900 0.118 0.000 0.982 174 G CA 0.205 45.398 45.100 0.155 0.000 0.662 174 G HN 0.445 nan 8.290 nan 0.000 0.527 175 K N 0.670 121.116 120.400 0.077 0.000 2.401 175 K HA 0.245 4.564 4.320 -0.001 0.000 0.278 175 K C 0.604 177.287 176.600 0.139 0.000 1.018 175 K CA 0.051 56.394 56.287 0.093 0.000 0.981 175 K CB 0.667 33.211 32.500 0.073 0.000 0.933 175 K HN 0.542 nan 8.250 nan 0.000 0.477 176 Q N 1.677 121.583 119.800 0.177 0.000 2.361 176 Q HA 0.216 4.555 4.340 -0.001 0.000 0.250 176 Q C -0.451 175.783 176.000 0.390 0.000 1.023 176 Q CA -0.420 55.543 55.803 0.268 0.000 0.915 176 Q CB 0.980 29.846 28.738 0.213 0.000 1.238 176 Q HN 0.216 nan 8.270 nan 0.000 0.451 177 V N 3.827 123.936 119.914 0.325 0.000 2.481 177 V HA 0.306 4.425 4.120 -0.001 0.000 0.286 177 V C -0.400 175.707 176.094 0.022 0.000 1.042 177 V CA -0.774 61.648 62.300 0.204 0.000 0.928 177 V CB 1.279 33.201 31.823 0.165 0.000 0.986 177 V HN 0.539 nan 8.190 nan 0.000 0.462 178 L N 6.406 127.401 121.223 -0.380 0.000 2.329 178 L HA 0.656 4.996 4.340 -0.001 0.000 0.279 178 L C -0.597 176.143 176.870 -0.216 0.000 1.014 178 L CA 0.040 54.492 54.840 -0.647 0.000 0.814 178 L CB 1.381 42.641 42.059 -1.332 0.000 1.257 178 L HN 0.543 nan 8.230 nan 0.000 0.424 179 I N 5.188 125.680 120.570 -0.131 0.000 2.382 179 I HA 0.551 4.720 4.170 -0.001 0.000 0.286 179 I C -0.198 175.858 176.117 -0.101 0.000 1.002 179 I CA -0.542 60.726 61.300 -0.053 0.000 1.135 179 I CB 1.712 39.695 38.000 -0.028 0.000 1.288 179 I HN 0.781 nan 8.210 nan 0.000 0.448 180 A N 5.626 128.377 122.820 -0.116 0.000 2.280 180 A HA 0.884 5.203 4.320 -0.001 0.000 0.320 180 A C -0.015 177.457 177.584 -0.187 0.000 1.366 180 A CA -0.060 51.892 52.037 -0.142 0.000 0.938 180 A CB 0.595 19.509 19.000 -0.143 0.000 1.157 180 A HN 0.848 nan 8.150 nan 0.000 0.536 181 A N 2.529 125.215 122.820 -0.222 0.000 4.238 181 A HA 0.887 5.206 4.320 -0.001 0.000 0.196 181 A C -0.411 176.874 177.584 -0.498 0.000 0.732 181 A CA -0.443 51.405 52.037 -0.314 0.000 0.721 181 A CB 0.718 19.670 19.000 -0.080 0.000 1.642 181 A HN 0.799 nan 8.150 nan 0.000 0.861 182 H N -1.627 117.435 119.070 -0.014 0.000 2.834 182 H HA 0.426 4.981 4.556 -0.001 0.000 0.369 182 H C 1.361 176.705 175.328 0.026 0.000 1.174 182 H CA -0.147 55.907 56.048 0.010 0.000 1.165 182 H CB 1.532 31.301 29.762 0.012 0.000 1.820 182 H HN 0.822 nan 8.280 nan 0.000 0.558 183 G N 0.775 109.683 108.800 0.180 0.000 2.599 183 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 183 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 183 G C 1.095 176.061 174.900 0.109 0.000 1.193 183 G CA 0.991 46.169 45.100 0.130 0.000 0.778 183 G HN 0.538 nan 8.290 nan 0.000 0.589 184 N N 0.405 119.171 118.700 0.111 0.000 2.395 184 N HA -0.049 4.690 4.740 -0.001 0.000 0.175 184 N C 2.573 178.116 175.510 0.054 0.000 1.029 184 N CA 1.228 54.320 53.050 0.069 0.000 0.897 184 N CB -0.094 38.411 38.487 0.030 0.000 0.991 184 N HN 0.477 nan 8.380 nan 0.000 0.441 185 S N 0.923 116.669 115.700 0.076 0.000 2.402 185 S HA 0.030 4.499 4.470 -0.001 0.000 0.229 185 S C 2.031 176.639 174.600 0.012 0.000 1.021 185 S CA 0.443 58.672 58.200 0.049 0.000 0.974 185 S CB -0.475 62.772 63.200 0.077 0.000 0.800 185 S HN 0.174 nan 8.310 nan 0.000 0.484 186 L N 0.600 121.835 121.223 0.021 0.000 2.109 186 L HA 0.092 4.431 4.340 -0.001 0.000 0.207 186 L C 3.110 179.959 176.870 -0.035 0.000 1.086 186 L CA 0.919 55.745 54.840 -0.024 0.000 0.760 186 L CB -0.354 41.699 42.059 -0.010 0.000 0.910 186 L HN 0.260 nan 8.230 nan 0.000 0.437 187 R N -0.040 120.464 120.500 0.008 0.000 2.091 187 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 187 R C 2.420 178.723 176.300 0.004 0.000 1.136 187 R CA 1.415 57.523 56.100 0.014 0.000 0.959 187 R CB -0.514 29.817 30.300 0.051 0.000 0.856 187 R HN 0.360 nan 8.270 nan 0.000 0.437 188 A N 1.363 124.190 122.820 0.011 0.000 1.835 188 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 188 A C 2.108 179.672 177.584 -0.033 0.000 1.199 188 A CA 1.279 53.326 52.037 0.016 0.000 0.615 188 A CB -0.756 18.246 19.000 0.004 0.000 0.838 188 A HN 0.255 nan 8.150 nan 0.000 0.444 189 L N -0.104 121.063 121.223 -0.092 0.000 2.043 189 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 189 L C 2.252 178.986 176.870 -0.227 0.000 1.075 189 L CA 1.982 56.714 54.840 -0.181 0.000 0.752 189 L CB -0.417 41.510 42.059 -0.220 0.000 0.891 189 L HN 0.455 nan 8.230 nan 0.000 0.432 190 I N -0.817 119.623 120.570 -0.217 0.000 2.394 190 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 190 I C 2.536 178.556 176.117 -0.161 0.000 1.136 190 I CA 1.196 62.341 61.300 -0.260 0.000 1.425 190 I CB -0.322 37.566 38.000 -0.187 0.000 1.079 190 I HN 0.328 nan 8.210 nan 0.000 0.425 191 K N 0.494 120.842 120.400 -0.086 0.000 2.026 191 K HA -0.267 4.052 4.320 -0.001 0.000 0.208 191 K C 2.367 178.922 176.600 -0.074 0.000 1.048 191 K CA 1.729 57.982 56.287 -0.057 0.000 0.929 191 K CB -0.273 32.227 32.500 -0.001 0.000 0.713 191 K HN 0.236 nan 8.250 nan 0.000 0.439 192 Y N 1.488 121.678 120.300 -0.184 0.000 2.114 192 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 192 Y C 1.814 177.557 175.900 -0.261 0.000 1.143 192 Y CA 1.643 59.611 58.100 -0.220 0.000 1.135 192 Y CB -0.411 37.876 38.460 -0.288 0.000 0.980 192 Y HN -0.001 nan 8.280 nan 0.000 0.499 193 L N -0.032 120.887 121.223 -0.506 0.000 2.017 193 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 193 L C 1.606 178.277 176.870 -0.332 0.000 1.073 193 L CA 1.730 56.227 54.840 -0.572 0.000 0.745 193 L CB -0.498 41.226 42.059 -0.559 0.000 0.894 193 L HN 0.192 nan 8.230 nan 0.000 0.432 194 D N 0.023 120.313 120.400 -0.184 0.000 2.328 194 D HA 0.072 4.711 4.640 -0.001 0.000 0.226 194 D C 1.184 177.423 176.300 -0.101 0.000 1.066 194 D CA 0.739 54.708 54.000 -0.053 0.000 0.861 194 D CB 0.074 40.905 40.800 0.051 0.000 0.912 194 D HN 0.348 nan 8.370 nan 0.000 0.521 195 G N 1.707 110.393 108.800 -0.189 0.000 2.395 195 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.300 195 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.300 195 G C 0.345 175.185 174.900 -0.101 0.000 0.998 195 G CA -0.018 44.988 45.100 -0.157 0.000 1.046 195 G HN 0.379 nan 8.290 nan 0.000 0.513 196 I N 1.249 121.761 120.570 -0.096 0.000 2.474 196 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 196 I C 1.432 177.480 176.117 -0.116 0.000 1.048 196 I CA -0.013 61.238 61.300 -0.081 0.000 1.383 196 I CB 1.151 39.113 38.000 -0.064 0.000 1.412 196 I HN 0.441 nan 8.210 nan 0.000 0.531 197 S N 3.253 118.887 115.700 -0.110 0.000 2.584 197 S HA 0.054 4.523 4.470 -0.001 0.000 0.270 197 S C 0.713 175.177 174.600 -0.226 0.000 1.346 197 S CA -0.626 57.488 58.200 -0.144 0.000 1.018 197 S CB 1.002 64.144 63.200 -0.097 0.000 0.899 197 S HN 0.587 nan 8.310 nan 0.000 0.542 198 D N 1.650 121.856 120.400 -0.324 0.000 2.190 198 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 198 D C 1.994 178.154 176.300 -0.233 0.000 0.992 198 D CA 1.930 55.633 54.000 -0.496 0.000 0.854 198 D CB -0.609 39.941 40.800 -0.418 0.000 0.936 198 D HN 0.716 nan 8.370 nan 0.000 0.462 199 A N 0.264 123.008 122.820 -0.126 0.000 1.984 199 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 199 A C 1.691 179.251 177.584 -0.040 0.000 1.173 199 A CA 0.856 52.861 52.037 -0.054 0.000 0.673 199 A CB 0.044 19.024 19.000 -0.033 0.000 0.830 199 A HN -0.040 nan 8.150 nan 0.000 0.453 200 D N -0.427 119.939 120.400 -0.056 0.000 2.269 200 D HA -0.049 4.591 4.640 -0.001 0.000 0.208 200 D C 1.544 177.833 176.300 -0.020 0.000 0.963 200 D CA 0.585 54.567 54.000 -0.031 0.000 0.864 200 D CB -0.048 40.732 40.800 -0.032 0.000 0.936 200 D HN 0.401 nan 8.370 nan 0.000 0.505 201 I N 0.253 120.799 120.570 -0.040 0.000 2.617 201 I HA -0.173 3.996 4.170 -0.001 0.000 0.256 201 I C 1.988 178.125 176.117 0.034 0.000 1.167 201 I CA 0.560 61.856 61.300 -0.007 0.000 1.469 201 I CB 0.097 38.084 38.000 -0.021 0.000 1.098 201 I HN -0.227 nan 8.210 nan 0.000 0.436 202 V N 0.914 120.849 119.914 0.036 0.000 2.370 202 V HA -0.300 3.819 4.120 -0.001 0.000 0.252 202 V C 2.324 178.457 176.094 0.065 0.000 1.068 202 V CA 2.106 64.444 62.300 0.064 0.000 1.061 202 V CB -1.629 30.227 31.823 0.056 0.000 0.656 202 V HN 0.626 nan 8.190 nan 0.000 0.455 203 G N -1.016 107.815 108.800 0.052 0.000 2.939 203 G HA2 0.106 4.065 3.960 -0.001 0.000 0.210 203 G HA3 0.106 4.065 3.960 -0.001 0.000 0.210 203 G C 0.431 175.369 174.900 0.063 0.000 1.160 203 G CA -0.212 44.922 45.100 0.056 0.000 0.770 203 G HN 0.417 nan 8.290 nan 0.000 0.543 204 L N 1.470 122.731 121.223 0.063 0.000 2.410 204 L HA 0.432 4.772 4.340 -0.001 0.000 0.273 204 L C -0.858 176.063 176.870 0.084 0.000 1.144 204 L CA -0.480 54.403 54.840 0.072 0.000 0.863 204 L CB 0.331 42.423 42.059 0.056 0.000 1.140 204 L HN 0.013 nan 8.230 nan 0.000 0.463 205 N N 4.582 123.340 118.700 0.096 0.000 2.238 205 N HA 0.657 5.396 4.740 -0.001 0.000 0.302 205 N C -1.437 174.145 175.510 0.119 0.000 1.072 205 N CA -0.417 52.691 53.050 0.098 0.000 0.792 205 N CB 1.837 40.374 38.487 0.083 0.000 1.425 205 N HN 0.477 nan 8.380 nan 0.000 0.478 206 I N 2.173 122.810 120.570 0.112 0.000 2.389 206 I HA 0.416 4.586 4.170 -0.001 0.000 0.288 206 I C -2.081 174.070 176.117 0.057 0.000 0.999 206 I CA -1.895 59.489 61.300 0.139 0.000 1.129 206 I CB 1.646 39.734 38.000 0.148 0.000 1.288 206 I HN 0.348 nan 8.210 nan 0.000 0.444 207 P HA 0.107 nan 4.420 nan 0.000 0.272 207 P C -0.880 176.400 177.300 -0.033 0.000 1.230 207 P CA -0.456 62.605 63.100 -0.065 0.000 0.788 207 P CB 0.484 32.079 31.700 -0.175 0.000 0.949 208 N N 0.690 119.380 118.700 -0.017 0.000 2.412 208 N HA 0.118 4.858 4.740 -0.001 0.000 0.258 208 N C 1.420 176.916 175.510 -0.023 0.000 1.236 208 N CA 1.444 54.489 53.050 -0.008 0.000 0.882 208 N CB -0.208 38.281 38.487 0.002 0.000 1.066 208 N HN 0.806 nan 8.380 nan 0.000 0.465 209 G N 0.759 109.551 108.800 -0.012 0.000 2.160 209 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.251 209 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.251 209 G C -0.271 174.625 174.900 -0.006 0.000 1.008 209 G CA 0.062 45.158 45.100 -0.008 0.000 0.724 209 G HN 0.462 nan 8.290 nan 0.000 0.514 210 V N 1.063 120.975 119.914 -0.004 0.000 2.378 210 V HA 0.453 4.572 4.120 -0.001 0.000 0.288 210 V C -1.936 174.234 176.094 0.127 0.000 1.016 210 V CA -1.941 60.364 62.300 0.008 0.000 0.840 210 V CB 2.014 33.742 31.823 -0.159 0.000 0.994 210 V HN 0.094 nan 8.190 nan 0.000 0.431 211 P HA 0.136 nan 4.420 nan 0.000 0.267 211 P C -0.757 176.661 177.300 0.198 0.000 1.209 211 P CA -0.142 63.024 63.100 0.110 0.000 0.763 211 P CB 0.525 32.241 31.700 0.027 0.000 0.816 212 L N 6.243 127.557 121.223 0.152 0.000 2.280 212 L HA 0.348 4.687 4.340 -0.001 0.000 0.287 212 L C -0.941 175.919 176.870 -0.017 0.000 1.023 212 L CA -0.468 54.387 54.840 0.025 0.000 0.819 212 L CB 1.154 43.210 42.059 -0.004 0.000 1.212 212 L HN 0.033 nan 8.230 nan 0.000 0.420 213 V N 6.197 125.991 119.914 -0.200 0.000 2.407 213 V HA 0.323 4.442 4.120 -0.001 0.000 0.278 213 V C -0.530 175.370 176.094 -0.324 0.000 1.037 213 V CA -0.388 61.760 62.300 -0.253 0.000 0.900 213 V CB 0.714 32.263 31.823 -0.458 0.000 0.983 213 V HN 0.608 nan 8.190 nan 0.000 0.459 214 Y N 2.556 122.765 120.300 -0.152 0.000 2.341 214 Y HA 0.417 4.966 4.550 -0.001 0.000 0.337 214 Y C 0.628 176.538 175.900 0.017 0.000 1.014 214 Y CA -0.466 57.594 58.100 -0.066 0.000 1.111 214 Y CB 1.613 40.063 38.460 -0.016 0.000 1.194 214 Y HN 0.619 nan 8.280 nan 0.000 0.462 215 E N 4.805 125.060 120.200 0.091 0.000 2.174 215 E HA 0.453 4.802 4.350 -0.001 0.000 0.282 215 E C -1.224 175.495 176.600 0.199 0.000 0.992 215 E CA -0.451 56.047 56.400 0.164 0.000 0.803 215 E CB 1.282 31.072 29.700 0.151 0.000 1.090 215 E HN 0.473 nan 8.360 nan 0.000 0.396 216 L N 3.023 124.399 121.223 0.254 0.000 2.346 216 L HA 0.354 4.693 4.340 -0.001 0.000 0.274 216 L C 0.036 177.072 176.870 0.277 0.000 1.007 216 L CA -1.157 53.854 54.840 0.285 0.000 0.818 216 L CB 1.412 43.683 42.059 0.354 0.000 1.284 216 L HN 0.586 nan 8.230 nan 0.000 0.424 217 D N 0.670 121.200 120.400 0.217 0.000 2.440 217 D HA 0.001 4.641 4.640 -0.001 0.000 0.269 217 D C 0.969 177.446 176.300 0.294 0.000 1.249 217 D CA -0.458 53.642 54.000 0.167 0.000 1.055 217 D CB 0.418 41.280 40.800 0.103 0.000 1.104 217 D HN 0.590 nan 8.370 nan 0.000 0.561 218 E N -0.270 120.058 120.200 0.213 0.000 2.265 218 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 218 E C 1.233 178.002 176.600 0.283 0.000 0.996 218 E CA 1.446 58.045 56.400 0.332 0.000 0.832 218 E CB -0.736 29.060 29.700 0.160 0.000 0.756 218 E HN 0.416 nan 8.360 nan 0.000 0.491 219 S N 0.431 116.246 115.700 0.192 0.000 2.577 219 S HA 0.239 4.709 4.470 -0.001 0.000 0.219 219 S C 1.120 175.815 174.600 0.158 0.000 0.962 219 S CA 0.046 58.331 58.200 0.141 0.000 0.921 219 S CB -0.594 62.667 63.200 0.102 0.000 0.789 219 S HN 0.344 nan 8.310 nan 0.000 0.497 220 L N 0.072 121.419 121.223 0.208 0.000 4.291 220 L HA -0.144 4.195 4.340 -0.001 0.000 0.413 220 L C -0.344 176.638 176.870 0.187 0.000 1.162 220 L CA 0.462 55.442 54.840 0.233 0.000 0.961 220 L CB -2.926 39.298 42.059 0.275 0.000 2.095 220 L HN 0.309 nan 8.230 nan 0.000 0.838 221 T N 1.115 115.751 114.554 0.138 0.000 2.761 221 T HA 0.358 4.708 4.350 -0.001 0.000 0.296 221 T C -2.044 172.724 174.700 0.113 0.000 0.934 221 T CA -0.974 61.174 62.100 0.079 0.000 1.091 221 T CB 1.055 69.953 68.868 0.050 0.000 0.896 221 T HN -0.071 nan 8.240 nan 0.000 0.515 222 P HA 0.090 nan 4.420 nan 0.000 0.263 222 P C 0.270 177.630 177.300 0.100 0.000 1.175 222 P CA 0.311 63.515 63.100 0.174 0.000 0.761 222 P CB 0.462 32.304 31.700 0.236 0.000 0.794 223 I N 2.676 123.298 120.570 0.087 0.000 2.685 223 I HA 0.111 4.280 4.170 -0.001 0.000 0.251 223 I C 1.306 177.425 176.117 0.004 0.000 1.102 223 I CA 0.773 62.101 61.300 0.047 0.000 1.442 223 I CB 0.053 38.089 38.000 0.060 0.000 1.194 223 I HN 0.416 nan 8.210 nan 0.000 0.448 224 R N 0.432 120.921 120.500 -0.020 0.000 2.762 224 R HA 0.442 4.781 4.340 -0.001 0.000 0.271 224 R C -1.317 174.835 176.300 -0.246 0.000 1.038 224 R CA -0.802 55.223 56.100 -0.125 0.000 0.906 224 R CB 1.308 31.587 30.300 -0.035 0.000 1.259 224 R HN 0.098 nan 8.270 nan 0.000 0.457 225 H N -1.204 117.657 119.070 -0.348 0.000 3.008 225 H HA 0.605 5.160 4.556 -0.001 0.000 0.354 225 H C -1.548 173.576 175.328 -0.340 0.000 1.252 225 H CA -0.880 54.746 56.048 -0.704 0.000 1.117 225 H CB 2.147 31.046 29.762 -1.438 0.000 1.857 225 H HN 0.782 nan 8.280 nan 0.000 0.547 226 Y N -1.496 118.712 120.300 -0.152 0.000 2.573 226 Y HA 0.428 4.977 4.550 -0.001 0.000 0.328 226 Y C -2.104 173.730 175.900 -0.109 0.000 1.170 226 Y CA -1.440 56.586 58.100 -0.123 0.000 1.078 226 Y CB 0.276 38.699 38.460 -0.062 0.000 1.341 226 Y HN 0.475 nan 8.280 nan 0.000 0.459 227 Y N 2.438 122.854 120.300 0.193 0.000 2.336 227 Y HA 0.465 5.014 4.550 -0.001 0.000 0.331 227 Y C 0.498 176.495 175.900 0.163 0.000 1.211 227 Y CA -0.668 57.506 58.100 0.123 0.000 1.346 227 Y CB 0.723 39.238 38.460 0.093 0.000 1.271 227 Y HN 0.571 nan 8.280 nan 0.000 0.538 228 L N 1.990 123.377 121.223 0.273 0.000 2.421 228 L HA 0.575 4.915 4.340 -0.001 0.000 0.263 228 L C 0.804 177.752 176.870 0.129 0.000 1.122 228 L CA -0.103 54.840 54.840 0.172 0.000 0.804 228 L CB 0.661 42.746 42.059 0.044 0.000 1.150 228 L HN 0.922 nan 8.230 nan 0.000 0.457 229 G N 0.000 108.857 108.800 0.095 0.000 5.446 229 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 229 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 229 G CA 0.000 45.137 45.100 0.062 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925