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 2fzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRPLNCIVAV SQNMGIGKNG DLPWPPLRNE FKYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGRKTWFSI PEKNRPLKDR INIVLSRELK EPPRGAHFLA KSLDDALRLI DATA SEQUENCE EQPELASKVD MVWIVGGSSV YQEAMNQPGH LRLFVTRIMQ EFESDTFFPE DATA SEQUENCE IDLGKYKLLP EYPGVLSEVQ EEKGIKYKFE VYEKKD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.075 176.094 -0.031 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 R N 0.743 121.230 120.500 -0.021 0.000 2.123 2 R HA 0.268 4.733 4.340 0.208 0.000 0.209 2 R C -1.591 174.699 176.300 -0.016 0.000 1.078 2 R CA 0.477 56.573 56.100 -0.007 0.000 1.028 2 R CB -0.411 29.899 30.300 0.017 0.000 0.939 2 R HN 0.422 nan 8.270 nan 0.000 0.463 3 P HA 0.086 nan 4.420 nan 0.000 0.276 3 P C -1.350 175.856 177.300 -0.158 0.000 1.230 3 P CA -0.008 63.019 63.100 -0.122 0.000 0.776 3 P CB 0.763 32.309 31.700 -0.257 0.000 0.888 4 L N 4.345 125.497 121.223 -0.119 0.000 2.275 4 L HA 0.287 4.752 4.340 0.208 0.000 0.288 4 L C 0.337 177.122 176.870 -0.141 0.000 1.046 4 L CA 0.309 55.087 54.840 -0.103 0.000 0.805 4 L CB 0.300 42.360 42.059 0.001 0.000 1.193 4 L HN 0.280 nan 8.230 nan 0.000 0.426 5 N N 2.889 121.412 118.700 -0.294 0.000 2.621 5 N HA 0.216 5.081 4.740 0.208 0.000 0.237 5 N C -1.002 174.454 175.510 -0.091 0.000 0.997 5 N CA -0.340 52.478 53.050 -0.387 0.000 0.918 5 N CB 1.111 38.790 38.487 -1.347 0.000 1.122 5 N HN 0.492 nan 8.380 nan 0.000 0.510 6 C N 2.306 121.725 119.300 0.198 0.000 2.593 6 C HA 0.472 5.057 4.460 0.208 0.000 0.409 6 C C 1.050 176.326 174.990 0.477 0.000 1.304 6 C CA -0.703 58.550 59.018 0.392 0.000 2.007 6 C CB -0.732 27.254 27.740 0.409 0.000 2.614 6 C HN 0.613 nan 8.230 nan 0.000 0.585 7 I N 3.668 124.581 120.570 0.572 0.000 2.499 7 I HA 0.776 5.070 4.170 0.208 0.000 0.288 7 I C -0.801 175.563 176.117 0.411 0.000 1.048 7 I CA -0.028 61.590 61.300 0.530 0.000 1.062 7 I CB 1.155 39.503 38.000 0.581 0.000 1.238 7 I HN 0.542 nan 8.210 nan 0.000 0.426 8 V N 6.232 126.260 119.914 0.190 0.000 3.232 8 V HA 0.923 5.168 4.120 0.208 0.000 0.303 8 V C -1.583 174.534 176.094 0.037 0.000 1.311 8 V CA -0.181 62.150 62.300 0.052 0.000 1.061 8 V CB 2.344 33.906 31.823 -0.434 0.000 1.085 8 V HN 0.873 nan 8.190 nan 0.000 0.447 9 A N 2.632 125.497 122.820 0.075 0.000 2.353 9 A HA 0.883 5.328 4.320 0.208 0.000 0.299 9 A C -0.973 176.708 177.584 0.162 0.000 1.089 9 A CA 0.001 52.080 52.037 0.069 0.000 0.736 9 A CB 1.444 20.511 19.000 0.112 0.000 1.195 9 A HN 1.975 nan 8.150 nan 0.000 0.447 10 V N 0.748 120.679 119.914 0.028 0.000 2.962 10 V HA 0.912 5.157 4.120 0.208 0.000 0.313 10 V C 0.162 176.315 176.094 0.098 0.000 1.099 10 V CA -0.166 62.228 62.300 0.158 0.000 0.971 10 V CB 1.320 33.184 31.823 0.068 0.000 1.028 10 V HN 1.332 nan 8.190 nan 0.000 0.430 11 S N 2.227 118.096 115.700 0.282 0.000 2.661 11 S HA 0.308 4.902 4.470 0.208 0.000 0.265 11 S C 0.895 175.592 174.600 0.162 0.000 1.225 11 S CA -0.011 58.331 58.200 0.237 0.000 0.986 11 S CB 0.852 64.332 63.200 0.466 0.000 1.008 11 S HN 0.853 nan 8.310 nan 0.000 0.565 12 Q N 1.347 121.215 119.800 0.113 0.000 2.112 12 Q HA -0.176 4.288 4.340 0.208 0.000 0.206 12 Q C 1.054 177.120 176.000 0.110 0.000 0.987 12 Q CA 1.659 57.508 55.803 0.077 0.000 0.858 12 Q CB -0.558 28.203 28.738 0.038 0.000 0.905 12 Q HN 0.870 nan 8.270 nan 0.000 0.420 13 N N 0.266 119.060 118.700 0.157 0.000 2.410 13 N HA 0.001 4.866 4.740 0.208 0.000 0.231 13 N C -0.047 175.641 175.510 0.297 0.000 1.172 13 N CA 0.102 53.264 53.050 0.186 0.000 0.849 13 N CB 0.276 38.884 38.487 0.201 0.000 1.116 13 N HN 0.082 nan 8.380 nan 0.000 0.485 14 M N -0.668 119.093 119.600 0.268 0.000 2.612 14 M HA -0.147 4.458 4.480 0.208 0.000 0.194 14 M C 0.442 177.026 176.300 0.474 0.000 0.530 14 M CA 0.260 55.763 55.300 0.338 0.000 0.548 14 M CB -1.746 31.041 32.600 0.312 0.000 2.013 14 M HN 0.424 nan 8.290 nan 0.000 0.711 15 G N 0.478 109.523 108.800 0.408 0.000 2.432 15 G HA2 0.464 4.548 3.960 0.208 0.000 0.239 15 G HA3 0.464 4.548 3.960 0.208 0.000 0.239 15 G C -0.284 174.707 174.900 0.151 0.000 1.291 15 G CA -0.309 44.924 45.100 0.222 0.000 0.863 15 G HN 0.496 nan 8.290 nan 0.000 0.560 16 I N 1.367 121.871 120.570 -0.110 0.000 2.611 16 I HA 0.453 4.748 4.170 0.208 0.000 0.287 16 I C 0.439 176.410 176.117 -0.243 0.000 1.184 16 I CA -0.058 61.194 61.300 -0.080 0.000 1.054 16 I CB 1.611 39.678 38.000 0.112 0.000 1.257 16 I HN 1.107 nan 8.210 nan 0.000 0.435 17 G N 4.636 113.231 108.800 -0.342 0.000 2.880 17 G HA2 -0.152 3.933 3.960 0.208 0.000 0.686 17 G HA3 -0.152 3.933 3.960 0.208 0.000 0.686 17 G C -1.070 173.651 174.900 -0.299 0.000 1.505 17 G CA -0.317 44.594 45.100 -0.314 0.000 1.057 17 G HN 0.747 nan 8.290 nan 0.000 0.599 18 K N 1.310 121.556 120.400 -0.256 0.000 2.589 18 K HA 0.520 4.965 4.320 0.208 0.000 0.253 18 K C 0.658 177.176 176.600 -0.138 0.000 0.974 18 K CA -0.123 56.050 56.287 -0.190 0.000 0.835 18 K CB 0.481 32.866 32.500 -0.192 0.000 1.272 18 K HN 0.791 nan 8.250 nan 0.000 0.444 19 N N 2.980 121.623 118.700 -0.095 0.000 2.678 19 N HA -0.249 4.616 4.740 0.208 0.000 0.249 19 N C 0.493 175.963 175.510 -0.066 0.000 1.119 19 N CA 1.973 54.982 53.050 -0.067 0.000 0.718 19 N CB -0.951 37.502 38.487 -0.057 0.000 1.060 19 N HN 1.176 nan 8.380 nan 0.000 0.552 20 G N -1.914 106.841 108.800 -0.076 0.000 2.195 20 G HA2 -0.220 3.864 3.960 0.208 0.000 0.224 20 G HA3 -0.220 3.864 3.960 0.208 0.000 0.224 20 G C -0.263 174.586 174.900 -0.086 0.000 0.990 20 G CA 0.489 45.553 45.100 -0.061 0.000 0.639 20 G HN 0.497 nan 8.290 nan 0.000 0.514 21 D N -0.799 119.523 120.400 -0.129 0.000 2.837 21 D HA 0.552 5.317 4.640 0.208 0.000 0.294 21 D C 0.494 176.630 176.300 -0.274 0.000 1.158 21 D CA -0.700 53.200 54.000 -0.166 0.000 1.073 21 D CB 0.498 41.211 40.800 -0.144 0.000 1.419 21 D HN 0.157 nan 8.370 nan 0.000 0.584 22 L N 1.896 122.900 121.223 -0.365 0.000 2.417 22 L HA 0.187 4.652 4.340 0.208 0.000 0.268 22 L C -1.133 175.275 176.870 -0.770 0.000 1.158 22 L CA -1.193 53.218 54.840 -0.715 0.000 0.819 22 L CB 0.576 42.143 42.059 -0.820 0.000 1.112 22 L HN 0.206 nan 8.230 nan 0.000 0.458 23 P HA -0.068 nan 4.420 nan 0.000 0.231 23 P C -0.545 176.377 177.300 -0.631 0.000 1.168 23 P CA 0.730 63.467 63.100 -0.604 0.000 0.779 23 P CB 0.101 31.557 31.700 -0.407 0.000 0.844 24 W N -0.024 120.872 121.300 -0.673 0.000 2.655 24 W HA 0.732 5.514 4.660 0.203 0.000 0.358 24 W C -2.856 173.388 176.519 -0.457 0.000 1.100 24 W CA -3.355 53.382 57.345 -1.014 0.000 1.195 24 W CB -1.394 27.172 29.460 -1.490 0.000 1.403 24 W HN -0.337 nan 8.180 nan 0.000 0.589 25 P HA 0.183 nan 4.420 nan 0.000 0.272 25 P C -2.330 175.010 177.300 0.067 0.000 1.230 25 P CA -0.899 62.209 63.100 0.013 0.000 0.788 25 P CB -0.076 31.651 31.700 0.044 0.000 0.949 26 P HA 0.012 nan 4.420 nan 0.000 0.258 26 P C -0.668 176.596 177.300 -0.060 0.000 1.172 26 P CA 0.847 63.991 63.100 0.073 0.000 0.762 26 P CB 0.019 31.816 31.700 0.161 0.000 0.764 27 L N 4.901 125.930 121.223 -0.324 0.000 2.417 27 L HA 0.298 4.763 4.340 0.208 0.000 0.258 27 L C 1.647 178.229 176.870 -0.480 0.000 1.088 27 L CA -0.425 54.182 54.840 -0.388 0.000 0.975 27 L CB 0.423 42.148 42.059 -0.557 0.000 1.341 27 L HN 0.339 nan 8.230 nan 0.000 0.431 28 R N 0.356 120.779 120.500 -0.129 0.000 2.127 28 R HA -0.153 4.311 4.340 0.208 0.000 0.238 28 R C 1.261 177.613 176.300 0.087 0.000 1.134 28 R CA 1.156 57.315 56.100 0.098 0.000 0.975 28 R CB -0.048 30.348 30.300 0.160 0.000 0.865 28 R HN 0.600 nan 8.270 nan 0.000 0.447 29 N N 0.619 119.342 118.700 0.038 0.000 2.331 29 N HA -0.133 4.731 4.740 0.208 0.000 0.180 29 N C 1.612 177.210 175.510 0.146 0.000 1.019 29 N CA 0.750 53.877 53.050 0.130 0.000 0.881 29 N CB -0.097 38.504 38.487 0.190 0.000 0.972 29 N HN 0.240 nan 8.380 nan 0.000 0.435 30 E N 0.068 120.218 120.200 -0.084 0.000 2.152 30 E HA -0.047 4.427 4.350 0.208 0.000 0.192 30 E C 1.212 177.889 176.600 0.129 0.000 0.983 30 E CA 0.520 56.860 56.400 -0.099 0.000 0.818 30 E CB -0.042 29.329 29.700 -0.549 0.000 0.758 30 E HN 0.200 nan 8.360 nan 0.000 0.467 31 F N 1.557 121.583 119.950 0.127 0.000 2.234 31 F HA -0.096 4.554 4.527 0.205 0.000 0.299 31 F C 2.293 178.213 175.800 0.199 0.000 1.087 31 F CA 0.762 58.863 58.000 0.168 0.000 1.340 31 F CB -0.322 38.737 39.000 0.098 0.000 1.031 31 F HN -0.062 nan 8.300 nan 0.000 0.500 32 K N -0.464 120.135 120.400 0.332 0.000 2.026 32 K HA -0.237 4.208 4.320 0.208 0.000 0.208 32 K C 2.113 178.804 176.600 0.151 0.000 1.048 32 K CA 1.594 58.004 56.287 0.205 0.000 0.929 32 K CB -1.242 31.363 32.500 0.176 0.000 0.713 32 K HN 0.362 nan 8.250 nan 0.000 0.439 33 Y N 0.783 121.130 120.300 0.078 0.000 2.163 33 Y HA -0.256 4.430 4.550 0.227 0.000 0.288 33 Y C 2.284 178.149 175.900 -0.058 0.000 1.136 33 Y CA 1.540 59.601 58.100 -0.066 0.000 1.147 33 Y CB -0.486 37.871 38.460 -0.172 0.000 0.987 33 Y HN 0.029 nan 8.280 nan 0.000 0.509 34 F N 1.407 121.366 119.950 0.016 0.000 2.095 34 F HA -0.282 4.392 4.527 0.244 0.000 0.298 34 F C 2.527 178.162 175.800 -0.274 0.000 1.104 34 F CA 2.404 60.336 58.000 -0.114 0.000 1.232 34 F CB -0.928 38.134 39.000 0.103 0.000 0.987 34 F HN 0.257 nan 8.300 nan 0.000 0.475 35 Q N 0.386 120.026 119.800 -0.266 0.000 2.050 35 Q HA -0.268 4.197 4.340 0.208 0.000 0.202 35 Q C 2.578 178.305 176.000 -0.454 0.000 0.980 35 Q CA 1.997 57.563 55.803 -0.394 0.000 0.840 35 Q CB -0.380 28.309 28.738 -0.082 0.000 0.898 35 Q HN 0.540 nan 8.270 nan 0.000 0.424 36 R N -0.686 119.596 120.500 -0.364 0.000 2.066 36 R HA -0.131 4.334 4.340 0.208 0.000 0.232 36 R C 2.214 178.211 176.300 -0.505 0.000 1.131 36 R CA 1.674 57.564 56.100 -0.350 0.000 0.955 36 R CB -0.051 30.098 30.300 -0.251 0.000 0.851 36 R HN 0.309 nan 8.270 nan 0.000 0.432 37 M N 0.431 119.580 119.600 -0.751 0.000 2.099 37 M HA -0.101 4.504 4.480 0.208 0.000 0.262 37 M C 2.441 177.974 176.300 -1.277 0.000 1.067 37 M CA 2.296 57.046 55.300 -0.916 0.000 1.124 37 M CB -1.310 30.597 32.600 -1.155 0.000 1.353 37 M HN 0.329 nan 8.290 nan 0.000 0.410 38 T N -3.063 110.564 114.554 -1.545 0.000 2.951 38 T HA -0.043 4.431 4.350 0.208 0.000 0.268 38 T C 1.688 175.875 174.700 -0.856 0.000 1.073 38 T CA 1.700 62.771 62.100 -1.716 0.000 1.134 38 T CB -0.612 67.392 68.868 -1.441 0.000 0.884 38 T HN 0.284 nan 8.240 nan 0.000 0.479 39 T N 1.680 115.864 114.554 -0.616 0.000 3.009 39 T HA 0.086 4.561 4.350 0.208 0.000 0.258 39 T C 0.815 175.383 174.700 -0.220 0.000 1.063 39 T CA 0.618 62.513 62.100 -0.342 0.000 1.139 39 T CB -0.254 68.444 68.868 -0.283 0.000 0.890 39 T HN 0.406 nan 8.240 nan 0.000 0.471 40 T N 4.009 118.427 114.554 -0.228 0.000 2.775 40 T HA 0.307 4.782 4.350 0.208 0.000 0.287 40 T C 0.505 175.183 174.700 -0.037 0.000 0.909 40 T CA -0.429 61.601 62.100 -0.117 0.000 1.081 40 T CB 0.116 68.916 68.868 -0.114 0.000 0.891 40 T HN 0.394 nan 8.240 nan 0.000 0.544 41 S N 2.296 117.987 115.700 -0.015 0.000 2.617 41 S HA 0.247 4.841 4.470 0.208 0.000 0.269 41 S C 1.382 175.997 174.600 0.025 0.000 1.292 41 S CA -0.473 57.743 58.200 0.026 0.000 1.010 41 S CB 1.088 64.298 63.200 0.018 0.000 0.944 41 S HN 0.611 nan 8.310 nan 0.000 0.536 42 S N 0.326 116.049 115.700 0.039 0.000 2.575 42 S HA 0.323 4.918 4.470 0.208 0.000 0.215 42 S C 0.055 174.667 174.600 0.020 0.000 0.966 42 S CA -0.404 57.815 58.200 0.032 0.000 0.911 42 S CB -0.551 62.675 63.200 0.043 0.000 0.780 42 S HN 0.667 nan 8.310 nan 0.000 0.514 43 V N 1.255 121.178 119.914 0.016 0.000 2.733 43 V HA 0.445 4.689 4.120 0.208 0.000 0.306 43 V C -0.547 175.550 176.094 0.005 0.000 1.084 43 V CA -0.903 61.403 62.300 0.010 0.000 0.905 43 V CB 1.887 33.716 31.823 0.011 0.000 1.010 43 V HN 0.266 nan 8.190 nan 0.000 0.424 44 E N 2.438 122.639 120.200 0.002 0.000 2.398 44 E HA 0.471 4.945 4.350 0.208 0.000 0.263 44 E C 1.224 177.823 176.600 -0.001 0.000 1.046 44 E CA 1.682 58.081 56.400 -0.002 0.000 0.908 44 E CB 0.919 30.618 29.700 -0.002 0.000 0.963 44 E HN 1.114 nan 8.360 nan 0.000 0.431 45 G N 3.677 112.475 108.800 -0.003 0.000 2.299 45 G HA2 -0.278 3.806 3.960 0.208 0.000 0.237 45 G HA3 -0.278 3.806 3.960 0.208 0.000 0.237 45 G C -0.017 174.881 174.900 -0.003 0.000 1.027 45 G CA 0.399 45.497 45.100 -0.003 0.000 0.619 45 G HN 0.487 nan 8.290 nan 0.000 0.513 46 K N 0.753 121.152 120.400 -0.001 0.000 2.138 46 K HA 0.598 5.043 4.320 0.208 0.000 0.263 46 K C -0.053 176.546 176.600 -0.002 0.000 0.965 46 K CA -0.443 55.844 56.287 0.001 0.000 0.868 46 K CB 1.476 33.980 32.500 0.007 0.000 1.083 46 K HN 0.321 nan 8.250 nan 0.000 0.443 47 Q N 1.369 121.166 119.800 -0.005 0.000 2.306 47 Q HA 0.276 4.741 4.340 0.208 0.000 0.265 47 Q C -0.635 175.373 176.000 0.013 0.000 1.022 47 Q CA -1.032 54.765 55.803 -0.010 0.000 0.853 47 Q CB 1.560 30.279 28.738 -0.032 0.000 1.327 47 Q HN 0.408 nan 8.270 nan 0.000 0.449 48 N N 1.118 119.833 118.700 0.024 0.000 2.467 48 N HA 0.289 5.153 4.740 0.208 0.000 0.262 48 N C -1.148 174.413 175.510 0.085 0.000 1.234 48 N CA -0.228 52.876 53.050 0.091 0.000 0.952 48 N CB 0.616 39.179 38.487 0.127 0.000 1.158 48 N HN 0.385 nan 8.380 nan 0.000 0.463 49 L N 1.537 122.847 121.223 0.146 0.000 2.346 49 L HA 0.584 5.049 4.340 0.208 0.000 0.276 49 L C -1.016 175.970 176.870 0.192 0.000 1.006 49 L CA -0.865 54.050 54.840 0.125 0.000 0.817 49 L CB 1.384 43.494 42.059 0.086 0.000 1.272 49 L HN 0.331 nan 8.230 nan 0.000 0.421 50 V N 2.891 122.905 119.914 0.167 0.000 2.628 50 V HA 0.655 4.899 4.120 0.208 0.000 0.306 50 V C -0.295 175.902 176.094 0.171 0.000 1.045 50 V CA -0.699 61.721 62.300 0.201 0.000 0.905 50 V CB 2.008 33.937 31.823 0.177 0.000 0.997 50 V HN 0.655 nan 8.190 nan 0.000 0.436 51 I N 5.750 126.417 120.570 0.161 0.000 2.465 51 I HA 0.720 5.014 4.170 0.208 0.000 0.291 51 I C -0.182 175.995 176.117 0.100 0.000 1.014 51 I CA -0.565 60.802 61.300 0.111 0.000 1.093 51 I CB 1.968 40.015 38.000 0.078 0.000 1.267 51 I HN 0.923 nan 8.210 nan 0.000 0.431 52 M N 3.798 123.443 119.600 0.075 0.000 2.578 52 M HA 0.709 5.314 4.480 0.208 0.000 0.276 52 M C -0.641 175.675 176.300 0.027 0.000 1.245 52 M CA -0.707 54.625 55.300 0.052 0.000 0.871 52 M CB 1.943 34.611 32.600 0.112 0.000 1.722 52 M HN 0.475 nan 8.290 nan 0.000 0.473 53 G N 0.849 109.653 108.800 0.007 0.000 2.503 53 G HA2 0.263 4.348 3.960 0.208 0.000 0.257 53 G HA3 0.263 4.348 3.960 0.208 0.000 0.257 53 G C 0.374 175.310 174.900 0.061 0.000 1.214 53 G CA -0.544 44.566 45.100 0.016 0.000 0.839 53 G HN 0.991 nan 8.290 nan 0.000 0.559 54 R N 0.772 121.312 120.500 0.067 0.000 2.117 54 R HA -0.129 4.336 4.340 0.208 0.000 0.243 54 R C 2.083 178.535 176.300 0.254 0.000 1.143 54 R CA 1.761 57.941 56.100 0.134 0.000 0.968 54 R CB -0.202 30.192 30.300 0.156 0.000 0.863 54 R HN 0.627 nan 8.270 nan 0.000 0.444 55 K N -0.816 119.693 120.400 0.181 0.000 2.062 55 K HA -0.043 4.402 4.320 0.208 0.000 0.205 55 K C 2.111 178.801 176.600 0.150 0.000 1.051 55 K CA 1.809 58.206 56.287 0.183 0.000 0.941 55 K CB -0.145 32.413 32.500 0.098 0.000 0.719 55 K HN 0.157 nan 8.250 nan 0.000 0.440 56 T N 1.131 115.743 114.554 0.097 0.000 2.720 56 T HA -0.210 4.264 4.350 0.208 0.000 0.268 56 T C 1.217 175.955 174.700 0.063 0.000 1.037 56 T CA 1.277 63.410 62.100 0.054 0.000 1.144 56 T CB -0.276 68.612 68.868 0.032 0.000 0.864 56 T HN 0.459 nan 8.240 nan 0.000 0.444 57 W N 1.266 122.501 121.300 -0.108 0.000 2.333 57 W HA -0.157 4.618 4.660 0.193 0.000 0.316 57 W C 1.450 177.812 176.519 -0.261 0.000 1.215 57 W CA 1.018 58.223 57.345 -0.233 0.000 1.278 57 W CB -0.805 28.422 29.460 -0.389 0.000 1.154 57 W HN 0.316 nan 8.180 nan 0.000 0.486 58 F N 1.723 121.756 119.950 0.137 0.000 2.604 58 F HA -0.152 4.505 4.527 0.216 0.000 0.298 58 F C 2.769 178.515 175.800 -0.090 0.000 1.131 58 F CA 1.443 59.440 58.000 -0.004 0.000 1.457 58 F CB -0.413 38.659 39.000 0.119 0.000 1.095 58 F HN -0.124 nan 8.300 nan 0.000 0.574 59 S N -0.250 115.481 115.700 0.052 0.000 2.496 59 S HA 0.084 4.679 4.470 0.208 0.000 0.224 59 S C 0.664 175.199 174.600 -0.108 0.000 0.996 59 S CA -0.016 58.173 58.200 -0.019 0.000 0.927 59 S CB -0.583 62.602 63.200 -0.024 0.000 0.774 59 S HN 0.192 nan 8.310 nan 0.000 0.524 60 I N 3.342 123.799 120.570 -0.189 0.000 2.471 60 I HA 0.264 4.558 4.170 0.208 0.000 0.286 60 I C -2.443 173.514 176.117 -0.267 0.000 1.079 60 I CA -2.554 58.590 61.300 -0.259 0.000 1.398 60 I CB 0.680 38.478 38.000 -0.337 0.000 1.403 60 I HN -0.031 nan 8.210 nan 0.000 0.530 61 P HA -0.114 nan 4.420 nan 0.000 0.261 61 P C 0.605 177.777 177.300 -0.213 0.000 1.165 61 P CA 0.372 63.364 63.100 -0.181 0.000 0.759 61 P CB 0.484 32.084 31.700 -0.168 0.000 0.772 62 E N 3.905 124.005 120.200 -0.166 0.000 2.160 62 E HA -0.263 4.211 4.350 0.208 0.000 0.195 62 E C 1.394 177.902 176.600 -0.154 0.000 0.991 62 E CA 1.288 57.588 56.400 -0.166 0.000 0.810 62 E CB 0.054 29.703 29.700 -0.085 0.000 0.742 62 E HN 0.459 nan 8.360 nan 0.000 0.466 63 K N -0.444 119.880 120.400 -0.126 0.000 2.362 63 K HA -0.050 4.395 4.320 0.208 0.000 0.200 63 K C 1.032 177.556 176.600 -0.126 0.000 1.046 63 K CA 1.002 57.226 56.287 -0.105 0.000 0.952 63 K CB 0.094 32.544 32.500 -0.083 0.000 0.753 63 K HN 0.011 nan 8.250 nan 0.000 0.466 64 N N 0.827 119.423 118.700 -0.172 0.000 2.203 64 N HA 0.084 4.948 4.740 0.208 0.000 0.207 64 N C -0.553 174.819 175.510 -0.229 0.000 1.130 64 N CA -0.016 52.925 53.050 -0.182 0.000 0.861 64 N CB 0.698 39.060 38.487 -0.209 0.000 1.005 64 N HN 0.152 nan 8.380 nan 0.000 0.507 65 R N 1.314 121.644 120.500 -0.284 0.000 2.393 65 R HA 0.435 4.900 4.340 0.208 0.000 0.310 65 R C -2.278 173.889 176.300 -0.222 0.000 0.968 65 R CA -1.278 54.572 56.100 -0.417 0.000 0.867 65 R CB 1.396 31.262 30.300 -0.724 0.000 1.124 65 R HN -0.037 nan 8.270 nan 0.000 0.450 66 P HA 0.172 nan 4.420 nan 0.000 0.282 66 P C -0.629 176.641 177.300 -0.050 0.000 1.287 66 P CA -0.648 62.409 63.100 -0.071 0.000 0.792 66 P CB 0.601 32.405 31.700 0.173 0.000 1.163 67 L N 1.152 122.385 121.223 0.017 0.000 2.515 67 L HA 0.086 4.551 4.340 0.208 0.000 0.281 67 L C 1.086 177.970 176.870 0.023 0.000 1.131 67 L CA -0.544 54.302 54.840 0.010 0.000 0.905 67 L CB -0.686 41.404 42.059 0.051 0.000 1.246 67 L HN 0.322 nan 8.230 nan 0.000 0.463 68 K N 2.772 123.168 120.400 -0.006 0.000 2.559 68 K HA -0.094 4.351 4.320 0.208 0.000 0.279 68 K C 0.255 176.846 176.600 -0.014 0.000 0.967 68 K CA -0.133 56.154 56.287 0.001 0.000 1.000 68 K CB 0.236 32.724 32.500 -0.021 0.000 0.890 68 K HN 0.588 nan 8.250 nan 0.000 0.501 69 D N -0.318 120.082 120.400 -0.000 0.000 3.059 69 D HA -0.196 4.569 4.640 0.208 0.000 0.220 69 D C -0.422 175.855 176.300 -0.038 0.000 1.169 69 D CA 1.228 55.214 54.000 -0.024 0.000 0.902 69 D CB -0.619 40.152 40.800 -0.047 0.000 1.116 69 D HN 0.589 nan 8.370 nan 0.000 0.417 70 R N -0.530 119.962 120.500 -0.014 0.000 2.673 70 R HA 0.620 5.085 4.340 0.208 0.000 0.281 70 R C -0.119 176.181 176.300 -0.000 0.000 0.991 70 R CA -0.773 55.316 56.100 -0.018 0.000 0.896 70 R CB 1.707 31.990 30.300 -0.029 0.000 1.201 70 R HN -0.073 nan 8.270 nan 0.000 0.457 71 I N 2.456 122.998 120.570 -0.047 0.000 2.379 71 I HA 0.089 4.384 4.170 0.208 0.000 0.290 71 I C -0.047 176.146 176.117 0.126 0.000 1.063 71 I CA 0.194 61.416 61.300 -0.129 0.000 1.351 71 I CB 0.451 38.408 38.000 -0.072 0.000 1.410 71 I HN 0.348 nan 8.210 nan 0.000 0.505 72 N N 8.201 127.108 118.700 0.345 0.000 2.426 72 N HA 0.467 5.331 4.740 0.208 0.000 0.257 72 N C -0.758 174.883 175.510 0.219 0.000 1.002 72 N CA -0.438 52.795 53.050 0.306 0.000 0.942 72 N CB 1.783 40.496 38.487 0.377 0.000 1.112 72 N HN 0.414 nan 8.380 nan 0.000 0.499 73 I N 2.598 123.268 120.570 0.168 0.000 2.378 73 I HA 0.322 4.616 4.170 0.208 0.000 0.291 73 I C -0.242 175.883 176.117 0.014 0.000 0.992 73 I CA -0.918 60.454 61.300 0.120 0.000 1.154 73 I CB 1.913 39.992 38.000 0.132 0.000 1.315 73 I HN 0.053 nan 8.210 nan 0.000 0.448 74 V N 7.096 126.953 119.914 -0.095 0.000 2.513 74 V HA 0.452 4.697 4.120 0.208 0.000 0.299 74 V C -0.027 176.015 176.094 -0.087 0.000 1.035 74 V CA -0.653 61.553 62.300 -0.157 0.000 0.889 74 V CB 2.090 33.650 31.823 -0.438 0.000 0.988 74 V HN 0.464 nan 8.190 nan 0.000 0.440 75 L N 3.674 124.868 121.223 -0.048 0.000 2.282 75 L HA 0.767 5.232 4.340 0.208 0.000 0.288 75 L C -0.002 176.857 176.870 -0.018 0.000 1.033 75 L CA 0.033 54.858 54.840 -0.025 0.000 0.807 75 L CB 1.638 43.692 42.059 -0.009 0.000 1.209 75 L HN 0.710 nan 8.230 nan 0.000 0.423 76 S N 1.956 117.648 115.700 -0.014 0.000 2.543 76 S HA 0.407 5.002 4.470 0.208 0.000 0.273 76 S C 0.005 174.607 174.600 0.003 0.000 1.152 76 S CA -0.739 57.463 58.200 0.003 0.000 0.910 76 S CB 1.572 64.775 63.200 0.006 0.000 1.105 76 S HN 0.725 nan 8.310 nan 0.000 0.465 77 R N 1.945 122.451 120.500 0.010 0.000 2.334 77 R HA 0.275 4.739 4.340 0.208 0.000 0.216 77 R C 0.774 177.079 176.300 0.008 0.000 0.905 77 R CA 0.243 56.347 56.100 0.007 0.000 1.064 77 R CB 0.350 30.655 30.300 0.008 0.000 1.046 77 R HN 0.644 nan 8.270 nan 0.000 0.508 78 E N 0.091 120.298 120.200 0.012 0.000 2.391 78 E HA 0.159 4.634 4.350 0.208 0.000 0.206 78 E C 0.025 176.632 176.600 0.011 0.000 0.851 78 E CA -0.149 56.258 56.400 0.011 0.000 1.059 78 E CB 0.559 30.267 29.700 0.013 0.000 1.065 78 E HN 0.076 nan 8.360 nan 0.000 0.512 79 L N 1.680 122.913 121.223 0.017 0.000 2.439 79 L HA 0.083 4.548 4.340 0.208 0.000 0.269 79 L C 0.989 177.861 176.870 0.002 0.000 1.179 79 L CA 0.075 54.924 54.840 0.016 0.000 0.828 79 L CB 0.504 42.577 42.059 0.022 0.000 1.106 79 L HN -0.098 nan 8.230 nan 0.000 0.467 80 K N 0.404 120.805 120.400 0.001 0.000 2.367 80 K HA 0.175 4.620 4.320 0.208 0.000 0.195 80 K C -0.047 176.549 176.600 -0.007 0.000 1.060 80 K CA 0.290 56.576 56.287 -0.002 0.000 1.022 80 K CB 0.506 33.006 32.500 -0.000 0.000 0.894 80 K HN 0.503 nan 8.250 nan 0.000 0.540 81 E N 0.665 120.858 120.200 -0.012 0.000 2.266 81 E HA 0.316 4.790 4.350 0.208 0.000 0.268 81 E C -2.645 173.925 176.600 -0.050 0.000 0.879 81 E CA -2.645 53.741 56.400 -0.023 0.000 0.762 81 E CB 1.619 31.309 29.700 -0.016 0.000 1.199 81 E HN -0.232 nan 8.360 nan 0.000 0.422 82 P HA 0.104 nan 4.420 nan 0.000 0.265 82 P C -2.443 174.755 177.300 -0.171 0.000 1.193 82 P CA -0.687 62.315 63.100 -0.162 0.000 0.765 82 P CB 0.067 31.663 31.700 -0.173 0.000 0.823 83 P HA 0.040 nan 4.420 nan 0.000 0.269 83 P C -0.126 177.128 177.300 -0.076 0.000 1.215 83 P CA -0.252 62.774 63.100 -0.123 0.000 0.780 83 P CB 0.545 32.083 31.700 -0.271 0.000 0.898 84 R N 1.699 122.251 120.500 0.086 0.000 2.485 84 R HA 0.174 4.638 4.340 0.208 0.000 0.304 84 R C 1.386 177.789 176.300 0.172 0.000 0.934 84 R CA 1.810 57.963 56.100 0.089 0.000 1.102 84 R CB -1.521 28.846 30.300 0.112 0.000 0.906 84 R HN 0.876 nan 8.270 nan 0.000 0.407 85 G N 2.072 110.904 108.800 0.054 0.000 2.279 85 G HA2 -0.244 3.841 3.960 0.208 0.000 0.223 85 G HA3 -0.244 3.841 3.960 0.208 0.000 0.223 85 G C 0.195 175.089 174.900 -0.009 0.000 1.015 85 G CA 0.014 45.168 45.100 0.090 0.000 0.621 85 G HN 1.030 nan 8.290 nan 0.000 0.506 86 A N 0.400 123.100 122.820 -0.200 0.000 2.407 86 A HA 0.626 5.071 4.320 0.208 0.000 0.248 86 A C 1.109 178.440 177.584 -0.421 0.000 1.082 86 A CA 0.703 52.459 52.037 -0.470 0.000 0.785 86 A CB 0.118 18.572 19.000 -0.910 0.000 1.020 86 A HN 0.425 nan 8.150 nan 0.000 0.489 87 H N 0.853 119.783 119.070 -0.232 0.000 2.384 87 H HA 0.145 4.835 4.556 0.223 0.000 0.300 87 H C -0.473 174.435 175.328 -0.700 0.000 1.057 87 H CA 1.352 57.140 56.048 -0.434 0.000 1.370 87 H CB 0.149 29.678 29.762 -0.388 0.000 1.417 87 H HN 0.613 nan 8.280 nan 0.000 0.527 88 F N -0.228 119.730 119.950 0.013 0.000 2.613 88 F HA 0.399 5.039 4.527 0.189 0.000 0.314 88 F C -0.365 175.374 175.800 -0.102 0.000 1.075 88 F CA -0.919 57.061 58.000 -0.034 0.000 0.945 88 F CB 2.497 41.494 39.000 -0.005 0.000 1.310 88 F HN -0.208 nan 8.300 nan 0.000 0.467 89 L N 2.336 123.640 121.223 0.136 0.000 2.381 89 L HA 0.908 5.373 4.340 0.208 0.000 0.274 89 L C -1.501 175.388 176.870 0.031 0.000 0.988 89 L CA -0.404 54.443 54.840 0.012 0.000 0.824 89 L CB 1.074 43.111 42.059 -0.036 0.000 1.263 89 L HN 0.762 nan 8.230 nan 0.000 0.410 90 A N 4.578 127.399 122.820 0.002 0.000 2.386 90 A HA 0.533 4.977 4.320 0.208 0.000 0.311 90 A C 0.316 177.894 177.584 -0.010 0.000 1.068 90 A CA -0.528 51.506 52.037 -0.006 0.000 0.743 90 A CB 1.316 20.307 19.000 -0.015 0.000 1.258 90 A HN 0.823 nan 8.150 nan 0.000 0.429 91 K N 0.171 120.567 120.400 -0.008 0.000 2.444 91 K HA 0.225 4.670 4.320 0.208 0.000 0.193 91 K C 0.186 176.784 176.600 -0.004 0.000 1.024 91 K CA 0.891 57.175 56.287 -0.005 0.000 1.077 91 K CB -0.017 32.481 32.500 -0.003 0.000 0.833 91 K HN 0.809 nan 8.250 nan 0.000 0.517 92 S N -0.739 114.958 115.700 -0.006 0.000 2.567 92 S HA 0.162 4.757 4.470 0.208 0.000 0.270 92 S C 0.144 174.741 174.600 -0.005 0.000 1.152 92 S CA -1.003 57.195 58.200 -0.003 0.000 0.835 92 S CB 1.062 64.260 63.200 -0.003 0.000 1.115 92 S HN 0.059 nan 8.310 nan 0.000 0.459 93 L N 1.238 122.461 121.223 -0.000 0.000 2.083 93 L HA 0.068 4.532 4.340 0.208 0.000 0.209 93 L C 1.888 178.756 176.870 -0.003 0.000 1.083 93 L CA 2.117 56.958 54.840 0.002 0.000 0.752 93 L CB -0.880 41.186 42.059 0.011 0.000 0.899 93 L HN 0.884 nan 8.230 nan 0.000 0.433 94 D N -0.145 120.253 120.400 -0.003 0.000 2.104 94 D HA -0.201 4.564 4.640 0.208 0.000 0.194 94 D C 1.660 177.950 176.300 -0.018 0.000 0.994 94 D CA 1.609 55.605 54.000 -0.007 0.000 0.830 94 D CB -0.012 40.786 40.800 -0.004 0.000 0.959 94 D HN 0.433 nan 8.370 nan 0.000 0.452 95 D N 0.269 120.657 120.400 -0.020 0.000 2.144 95 D HA -0.096 4.669 4.640 0.208 0.000 0.199 95 D C 1.970 178.240 176.300 -0.050 0.000 0.984 95 D CA 1.164 55.144 54.000 -0.032 0.000 0.834 95 D CB -0.295 40.488 40.800 -0.027 0.000 0.955 95 D HN 0.147 nan 8.370 nan 0.000 0.465 96 A N 0.532 123.327 122.820 -0.042 0.000 1.877 96 A HA -0.117 4.327 4.320 0.208 0.000 0.216 96 A C 2.347 179.895 177.584 -0.060 0.000 1.186 96 A CA 0.938 52.942 52.037 -0.056 0.000 0.620 96 A CB -0.839 18.145 19.000 -0.027 0.000 0.822 96 A HN 0.212 nan 8.150 nan 0.000 0.443 97 L N -1.453 119.748 121.223 -0.036 0.000 2.079 97 L HA -0.196 4.268 4.340 0.208 0.000 0.210 97 L C 2.839 179.683 176.870 -0.043 0.000 1.081 97 L CA 1.423 56.244 54.840 -0.032 0.000 0.752 97 L CB -0.421 41.630 42.059 -0.014 0.000 0.896 97 L HN 0.231 nan 8.230 nan 0.000 0.433 98 R N -0.182 120.291 120.500 -0.045 0.000 2.092 98 R HA -0.112 4.353 4.340 0.208 0.000 0.231 98 R C 1.990 178.247 176.300 -0.072 0.000 1.119 98 R CA 0.984 57.055 56.100 -0.048 0.000 0.970 98 R CB -0.803 29.473 30.300 -0.040 0.000 0.864 98 R HN 0.167 nan 8.270 nan 0.000 0.440 99 L N 0.517 121.678 121.223 -0.103 0.000 2.017 99 L HA -0.075 4.390 4.340 0.208 0.000 0.208 99 L C 1.764 178.534 176.870 -0.166 0.000 1.073 99 L CA 1.775 56.517 54.840 -0.163 0.000 0.745 99 L CB -0.456 41.453 42.059 -0.250 0.000 0.894 99 L HN 0.175 nan 8.230 nan 0.000 0.432 100 I N -0.442 120.044 120.570 -0.141 0.000 2.423 100 I HA -0.219 4.076 4.170 0.208 0.000 0.254 100 I C 1.924 177.997 176.117 -0.073 0.000 1.151 100 I CA 1.092 62.327 61.300 -0.109 0.000 1.421 100 I CB -0.329 37.627 38.000 -0.073 0.000 1.079 100 I HN 0.318 nan 8.210 nan 0.000 0.431 101 E N 0.508 120.671 120.200 -0.062 0.000 2.489 101 E HA -0.008 4.467 4.350 0.208 0.000 0.193 101 E C 0.401 176.977 176.600 -0.041 0.000 1.057 101 E CA 0.060 56.435 56.400 -0.042 0.000 0.866 101 E CB 0.095 29.776 29.700 -0.032 0.000 0.916 101 E HN 0.255 nan 8.360 nan 0.000 0.500 102 Q N 0.013 119.779 119.800 -0.057 0.000 2.352 102 Q HA 0.085 4.549 4.340 0.208 0.000 0.260 102 Q C -1.726 174.254 176.000 -0.034 0.000 0.976 102 Q CA -1.741 54.034 55.803 -0.048 0.000 0.881 102 Q CB 0.485 29.185 28.738 -0.064 0.000 1.235 102 Q HN 0.029 nan 8.270 nan 0.000 0.419 103 P HA -0.229 nan 4.420 nan 0.000 0.216 103 P C 0.525 177.819 177.300 -0.010 0.000 1.153 103 P CA 1.664 64.757 63.100 -0.013 0.000 0.858 103 P CB 0.247 31.942 31.700 -0.009 0.000 0.789 104 E N -0.913 119.281 120.200 -0.010 0.000 2.267 104 E HA -0.126 4.349 4.350 0.208 0.000 0.197 104 E C 1.842 178.443 176.600 0.002 0.000 0.998 104 E CA 0.822 57.222 56.400 0.000 0.000 0.830 104 E CB -0.718 28.985 29.700 0.004 0.000 0.751 104 E HN 0.290 nan 8.360 nan 0.000 0.491 105 L N -0.036 121.176 121.223 -0.017 0.000 2.500 105 L HA 0.231 4.696 4.340 0.208 0.000 0.219 105 L C 2.342 179.204 176.870 -0.013 0.000 1.057 105 L CA 0.441 55.270 54.840 -0.017 0.000 0.854 105 L CB -0.067 41.954 42.059 -0.064 0.000 1.078 105 L HN 0.164 nan 8.230 nan 0.000 0.480 106 A N -0.644 122.166 122.820 -0.017 0.000 2.131 106 A HA -0.220 4.225 4.320 0.208 0.000 0.220 106 A C 2.404 179.986 177.584 -0.003 0.000 1.158 106 A CA 1.898 53.928 52.037 -0.011 0.000 0.665 106 A CB -0.442 18.551 19.000 -0.012 0.000 0.795 106 A HN 0.389 nan 8.150 nan 0.000 0.460 107 S N 0.095 115.795 115.700 -0.000 0.000 2.425 107 S HA -0.074 4.520 4.470 0.208 0.000 0.225 107 S C 1.621 176.224 174.600 0.005 0.000 1.024 107 S CA 1.215 59.417 58.200 0.003 0.000 0.951 107 S CB -0.194 63.008 63.200 0.005 0.000 0.796 107 S HN 0.763 nan 8.310 nan 0.000 0.498 108 K N 0.332 120.736 120.400 0.006 0.000 2.438 108 K HA 0.381 4.826 4.320 0.208 0.000 0.205 108 K C -0.574 176.029 176.600 0.006 0.000 1.033 108 K CA -0.259 56.032 56.287 0.006 0.000 1.089 108 K CB 0.794 33.299 32.500 0.009 0.000 0.857 108 K HN 0.179 nan 8.250 nan 0.000 0.522 109 V N 1.414 121.332 119.914 0.006 0.000 2.604 109 V HA 0.140 4.385 4.120 0.208 0.000 0.305 109 V C -0.389 175.711 176.094 0.010 0.000 1.043 109 V CA -0.589 61.717 62.300 0.009 0.000 0.888 109 V CB 1.773 33.599 31.823 0.005 0.000 0.995 109 V HN 0.202 nan 8.190 nan 0.000 0.429 110 D N 2.958 123.370 120.400 0.021 0.000 2.931 110 D HA 0.318 5.083 4.640 0.208 0.000 0.241 110 D C 0.576 176.886 176.300 0.018 0.000 1.494 110 D CA 0.264 54.277 54.000 0.022 0.000 1.260 110 D CB 0.322 41.142 40.800 0.033 0.000 0.953 110 D HN 0.438 nan 8.370 nan 0.000 0.240 111 M N 0.876 120.504 119.600 0.048 0.000 2.250 111 M HA 0.355 4.959 4.480 0.208 0.000 0.344 111 M C -0.674 175.613 176.300 -0.021 0.000 1.150 111 M CA -0.597 54.698 55.300 -0.008 0.000 1.147 111 M CB 2.178 34.836 32.600 0.096 0.000 1.498 111 M HN -0.103 nan 8.290 nan 0.000 0.461 112 V N 1.981 121.769 119.914 -0.210 0.000 2.417 112 V HA 0.380 4.624 4.120 0.208 0.000 0.291 112 V C -1.327 174.546 176.094 -0.367 0.000 1.024 112 V CA -0.475 61.740 62.300 -0.142 0.000 0.861 112 V CB 1.168 32.930 31.823 -0.101 0.000 0.985 112 V HN 0.770 nan 8.190 nan 0.000 0.436 113 W N 4.867 126.157 121.300 -0.016 0.000 2.702 113 W HA 0.670 5.286 4.660 -0.074 0.000 0.331 113 W C -0.592 175.968 176.519 0.068 0.000 1.049 113 W CA -0.692 56.654 57.345 0.001 0.000 1.230 113 W CB 1.495 30.921 29.460 -0.057 0.000 1.408 113 W HN 0.229 nan 8.180 nan 0.000 0.492 114 I N 4.727 125.487 120.570 0.318 0.000 2.312 114 I HA 0.124 4.418 4.170 0.208 0.000 0.290 114 I C 0.735 177.088 176.117 0.393 0.000 1.008 114 I CA -0.632 60.834 61.300 0.276 0.000 1.226 114 I CB 0.823 38.989 38.000 0.278 0.000 1.371 114 I HN 0.526 nan 8.210 nan 0.000 0.468 115 V N 3.088 123.176 119.914 0.290 0.000 3.432 115 V HA 0.728 4.973 4.120 0.208 0.000 0.298 115 V C 0.419 176.603 176.094 0.151 0.000 1.464 115 V CA 0.115 62.630 62.300 0.358 0.000 1.046 115 V CB 0.521 32.624 31.823 0.466 0.000 0.887 115 V HN 0.771 nan 8.190 nan 0.000 0.441 116 G N -1.267 107.457 108.800 -0.125 0.000 2.716 116 G HA2 0.647 4.731 3.960 0.208 0.000 0.299 116 G HA3 0.647 4.731 3.960 0.208 0.000 0.299 116 G C -0.263 174.437 174.900 -0.333 0.000 1.450 116 G CA 0.130 45.110 45.100 -0.199 0.000 0.968 116 G HN 1.572 nan 8.290 nan 0.000 0.566 117 G N 0.157 108.778 108.800 -0.298 0.000 3.233 117 G HA2 0.269 4.354 3.960 0.208 0.000 0.686 117 G HA3 0.269 4.354 3.960 0.208 0.000 0.686 117 G C 0.739 175.538 174.900 -0.167 0.000 1.153 117 G CA 0.322 45.317 45.100 -0.175 0.000 0.853 117 G HN 1.385 nan 8.290 nan 0.000 0.582 118 S N 0.981 116.728 115.700 0.079 0.000 2.356 118 S HA -0.164 4.431 4.470 0.208 0.000 0.223 118 S C 2.880 177.550 174.600 0.117 0.000 1.032 118 S CA 2.338 60.667 58.200 0.215 0.000 1.005 118 S CB -0.316 62.992 63.200 0.179 0.000 0.867 118 S HN 1.885 nan 8.310 nan 0.000 0.449 119 S N 1.690 117.420 115.700 0.051 0.000 2.382 119 S HA -0.069 4.526 4.470 0.208 0.000 0.228 119 S C 1.905 176.517 174.600 0.020 0.000 1.027 119 S CA 1.206 59.426 58.200 0.033 0.000 0.991 119 S CB -0.841 62.373 63.200 0.023 0.000 0.823 119 S HN 0.302 nan 8.310 nan 0.000 0.469 120 V N 0.717 120.614 119.914 -0.029 0.000 2.343 120 V HA -0.161 4.084 4.120 0.208 0.000 0.247 120 V C 2.280 178.387 176.094 0.022 0.000 1.051 120 V CA 1.810 64.082 62.300 -0.046 0.000 1.036 120 V CB -1.274 30.470 31.823 -0.132 0.000 0.654 120 V HN 0.531 nan 8.190 nan 0.000 0.451 121 Y N 0.500 120.843 120.300 0.072 0.000 2.181 121 Y HA -0.279 4.392 4.550 0.201 0.000 0.288 121 Y C 2.856 178.732 175.900 -0.039 0.000 1.146 121 Y CA 1.597 59.732 58.100 0.058 0.000 1.164 121 Y CB -0.222 38.272 38.460 0.056 0.000 0.982 121 Y HN 0.268 nan 8.280 nan 0.000 0.515 122 Q N 0.213 120.072 119.800 0.097 0.000 2.002 122 Q HA -0.279 4.185 4.340 0.208 0.000 0.204 122 Q C 2.182 178.208 176.000 0.043 0.000 0.988 122 Q CA 1.992 57.806 55.803 0.020 0.000 0.843 122 Q CB -0.291 28.454 28.738 0.012 0.000 0.908 122 Q HN 0.492 nan 8.270 nan 0.000 0.420 123 E N 0.023 120.252 120.200 0.048 0.000 2.153 123 E HA -0.198 4.277 4.350 0.208 0.000 0.194 123 E C 1.882 178.520 176.600 0.063 0.000 0.988 123 E CA 0.838 57.265 56.400 0.046 0.000 0.811 123 E CB -0.050 29.671 29.700 0.034 0.000 0.746 123 E HN 0.378 nan 8.360 nan 0.000 0.466 124 A N 0.441 123.314 122.820 0.088 0.000 1.930 124 A HA -0.151 4.293 4.320 0.208 0.000 0.217 124 A C 2.055 179.717 177.584 0.129 0.000 1.175 124 A CA 1.339 53.442 52.037 0.110 0.000 0.627 124 A CB -0.338 18.754 19.000 0.153 0.000 0.815 124 A HN 0.259 nan 8.150 nan 0.000 0.443 125 M N -0.594 119.086 119.600 0.134 0.000 2.506 125 M HA 0.013 4.618 4.480 0.208 0.000 0.260 125 M C -0.095 176.284 176.300 0.132 0.000 1.104 125 M CA 0.474 55.876 55.300 0.170 0.000 1.112 125 M CB -0.098 32.575 32.600 0.122 0.000 1.401 125 M HN 0.231 nan 8.290 nan 0.000 0.473 126 N N 2.552 121.302 118.700 0.083 0.000 3.324 126 N HA 0.122 4.987 4.740 0.208 0.000 0.302 126 N C -1.015 174.522 175.510 0.046 0.000 1.360 126 N CA -0.130 52.954 53.050 0.057 0.000 1.190 126 N CB 0.187 38.697 38.487 0.039 0.000 1.462 126 N HN 0.347 nan 8.380 nan 0.000 0.532 127 Q N -1.748 118.082 119.800 0.050 0.000 2.545 127 Q HA 0.477 4.941 4.340 0.208 0.000 0.273 127 Q C -3.235 172.785 176.000 0.034 0.000 0.975 127 Q CA -1.579 54.247 55.803 0.037 0.000 0.876 127 Q CB 0.811 29.572 28.738 0.039 0.000 1.472 127 Q HN -0.085 nan 8.270 nan 0.000 0.389 128 P HA 0.492 nan 4.420 nan 0.000 0.272 128 P C -0.003 177.316 177.300 0.033 0.000 1.248 128 P CA 1.226 64.337 63.100 0.018 0.000 0.799 128 P CB 0.249 31.956 31.700 0.011 0.000 0.997 129 G N -1.048 107.773 108.800 0.036 0.000 2.525 129 G HA2 -0.054 4.030 3.960 0.208 0.000 0.685 129 G HA3 -0.054 4.030 3.960 0.208 0.000 0.685 129 G C -1.399 173.572 174.900 0.118 0.000 1.290 129 G CA -0.799 44.341 45.100 0.066 0.000 0.915 129 G HN 0.780 nan 8.290 nan 0.000 0.548 130 H N -0.144 118.935 119.070 0.014 0.000 2.723 130 H HA 0.713 5.400 4.556 0.219 0.000 0.294 130 H C -0.479 174.877 175.328 0.046 0.000 1.079 130 H CA -0.480 55.583 56.048 0.025 0.000 1.411 130 H CB 0.782 30.560 29.762 0.026 0.000 1.439 130 H HN 0.494 nan 8.280 nan 0.000 0.474 131 L N 5.809 127.218 121.223 0.310 0.000 2.365 131 L HA 0.530 4.994 4.340 0.208 0.000 0.273 131 L C -0.200 176.804 176.870 0.223 0.000 1.000 131 L CA -0.404 54.549 54.840 0.189 0.000 0.819 131 L CB 1.554 43.773 42.059 0.267 0.000 1.284 131 L HN 0.640 nan 8.230 nan 0.000 0.418 132 R N 3.989 124.569 120.500 0.133 0.000 2.686 132 R HA 0.720 5.185 4.340 0.208 0.000 0.286 132 R C -1.567 174.856 176.300 0.204 0.000 0.969 132 R CA -0.864 55.319 56.100 0.138 0.000 0.898 132 R CB 2.161 32.502 30.300 0.069 0.000 1.183 132 R HN 0.467 nan 8.270 nan 0.000 0.456 133 L N 3.499 124.805 121.223 0.138 0.000 2.342 133 L HA 0.476 4.941 4.340 0.208 0.000 0.276 133 L C -1.049 175.901 176.870 0.133 0.000 0.997 133 L CA -0.611 54.323 54.840 0.156 0.000 0.838 133 L CB 1.037 43.073 42.059 -0.039 0.000 1.224 133 L HN 0.449 nan 8.230 nan 0.000 0.416 134 F N 3.300 123.332 119.950 0.137 0.000 2.313 134 F HA 0.390 5.067 4.527 0.249 0.000 0.369 134 F C 0.169 176.072 175.800 0.172 0.000 1.109 134 F CA -0.621 57.506 58.000 0.211 0.000 1.132 134 F CB 1.384 40.593 39.000 0.348 0.000 1.291 134 F HN 0.042 nan 8.300 nan 0.000 0.496 135 V N 2.477 122.534 119.914 0.238 0.000 2.417 135 V HA 0.369 4.613 4.120 0.208 0.000 0.291 135 V C 0.079 176.253 176.094 0.132 0.000 1.024 135 V CA -0.727 61.620 62.300 0.078 0.000 0.861 135 V CB 1.798 33.591 31.823 -0.050 0.000 0.985 135 V HN 0.608 nan 8.190 nan 0.000 0.436 136 T N 5.831 120.444 114.554 0.097 0.000 2.727 136 T HA 0.320 4.794 4.350 0.208 0.000 0.298 136 T C 0.243 174.903 174.700 -0.067 0.000 0.942 136 T CA -0.541 61.590 62.100 0.052 0.000 0.997 136 T CB 0.118 69.027 68.868 0.068 0.000 0.917 136 T HN 0.379 nan 8.240 nan 0.000 0.487 137 R N 3.662 124.115 120.500 -0.078 0.000 2.248 137 R HA 0.229 4.694 4.340 0.208 0.000 0.337 137 R C -0.152 176.083 176.300 -0.109 0.000 1.106 137 R CA -0.565 55.487 56.100 -0.079 0.000 0.959 137 R CB 0.058 30.328 30.300 -0.049 0.000 1.075 137 R HN 0.520 nan 8.270 nan 0.000 0.480 138 I N 5.114 125.587 120.570 -0.163 0.000 2.329 138 I HA 0.060 4.354 4.170 0.208 0.000 0.295 138 I C 1.180 177.252 176.117 -0.075 0.000 1.109 138 I CA -0.217 60.962 61.300 -0.201 0.000 1.297 138 I CB 0.202 37.917 38.000 -0.475 0.000 1.433 138 I HN 0.410 nan 8.210 nan 0.000 0.509 139 M N 6.209 125.776 119.600 -0.054 0.000 3.731 139 M HA 0.056 4.661 4.480 0.208 0.000 0.176 139 M C 0.260 176.533 176.300 -0.044 0.000 1.554 139 M CA 0.779 56.052 55.300 -0.044 0.000 1.718 139 M CB -0.537 32.027 32.600 -0.060 0.000 1.246 139 M HN 0.551 nan 8.290 nan 0.000 0.486 140 Q N -0.027 119.751 119.800 -0.036 0.000 2.545 140 Q HA 0.265 4.729 4.340 0.208 0.000 0.273 140 Q C -1.412 174.500 176.000 -0.147 0.000 0.975 140 Q CA -0.638 55.090 55.803 -0.124 0.000 0.876 140 Q CB 2.041 30.671 28.738 -0.180 0.000 1.472 140 Q HN 0.378 nan 8.270 nan 0.000 0.389 141 E N 1.544 121.598 120.200 -0.242 0.000 2.313 141 E HA 0.471 4.945 4.350 0.208 0.000 0.272 141 E C -1.219 175.150 176.600 -0.385 0.000 1.038 141 E CA -0.028 56.282 56.400 -0.149 0.000 0.863 141 E CB 0.916 30.571 29.700 -0.074 0.000 1.060 141 E HN 0.257 nan 8.360 nan 0.000 0.402 142 F N 0.646 120.683 119.950 0.145 0.000 2.596 142 F HA 0.132 4.784 4.527 0.209 0.000 0.311 142 F C 0.132 175.990 175.800 0.097 0.000 1.116 142 F CA -0.866 57.216 58.000 0.138 0.000 0.957 142 F CB 1.722 40.858 39.000 0.227 0.000 1.250 142 F HN 0.346 nan 8.300 nan 0.000 0.444 143 E N 2.193 122.542 120.200 0.248 0.000 2.415 143 E HA 0.332 4.807 4.350 0.208 0.000 0.260 143 E C -0.949 175.698 176.600 0.078 0.000 1.016 143 E CA 0.327 56.815 56.400 0.147 0.000 0.924 143 E CB 0.546 30.309 29.700 0.104 0.000 0.961 143 E HN 0.600 nan 8.360 nan 0.000 0.459 144 S N 3.651 119.364 115.700 0.022 0.000 2.599 144 S HA 0.146 4.740 4.470 0.208 0.000 0.294 144 S C -0.190 174.252 174.600 -0.264 0.000 1.094 144 S CA -0.875 57.205 58.200 -0.200 0.000 0.931 144 S CB 1.716 64.670 63.200 -0.410 0.000 1.093 144 S HN 0.705 nan 8.310 nan 0.000 0.488 145 D N 0.573 120.785 120.400 -0.313 0.000 2.441 145 D HA 0.193 4.957 4.640 0.208 0.000 0.210 145 D C -0.259 175.887 176.300 -0.257 0.000 1.102 145 D CA 0.518 54.407 54.000 -0.184 0.000 0.840 145 D CB 0.522 41.264 40.800 -0.097 0.000 0.990 145 D HN 0.536 nan 8.370 nan 0.000 0.505 146 T N -0.839 113.386 114.554 -0.549 0.000 2.900 146 T HA 0.573 5.048 4.350 0.208 0.000 0.303 146 T C -0.874 173.406 174.700 -0.700 0.000 1.142 146 T CA -0.682 61.189 62.100 -0.381 0.000 1.007 146 T CB 1.519 70.311 68.868 -0.127 0.000 1.156 146 T HN -0.125 nan 8.240 nan 0.000 0.490 147 F N 0.280 120.301 119.950 0.118 0.000 2.664 147 F HA 0.754 5.406 4.527 0.207 0.000 0.329 147 F C -0.706 175.222 175.800 0.213 0.000 1.090 147 F CA -1.599 56.495 58.000 0.157 0.000 0.978 147 F CB 1.073 40.143 39.000 0.116 0.000 1.378 147 F HN 0.549 nan 8.300 nan 0.000 0.495 148 F N 2.414 122.520 119.950 0.260 0.000 2.399 148 F HA 0.661 5.310 4.527 0.204 0.000 0.334 148 F C -2.346 173.503 175.800 0.081 0.000 1.097 148 F CA -2.729 55.339 58.000 0.114 0.000 1.076 148 F CB 0.952 39.944 39.000 -0.014 0.000 1.162 148 F HN 0.151 nan 8.300 nan 0.000 0.495 149 P HA 0.045 nan 4.420 nan 0.000 0.268 149 P C -1.372 175.758 177.300 -0.283 0.000 1.208 149 P CA -0.149 62.697 63.100 -0.422 0.000 0.777 149 P CB 0.310 31.705 31.700 -0.508 0.000 0.875 150 E N 1.735 121.862 120.200 -0.122 0.000 2.398 150 E HA 0.220 4.695 4.350 0.208 0.000 0.263 150 E C -0.767 175.787 176.600 -0.076 0.000 1.046 150 E CA -0.166 56.203 56.400 -0.052 0.000 0.908 150 E CB 0.187 29.872 29.700 -0.024 0.000 0.963 150 E HN 0.258 nan 8.360 nan 0.000 0.431 151 I N 2.410 122.940 120.570 -0.067 0.000 2.330 151 I HA 0.120 4.415 4.170 0.208 0.000 0.289 151 I C -0.315 175.813 176.117 0.019 0.000 1.001 151 I CA -0.871 60.354 61.300 -0.125 0.000 1.193 151 I CB 1.169 38.959 38.000 -0.350 0.000 1.345 151 I HN 0.605 nan 8.210 nan 0.000 0.461 152 D N 7.098 127.590 120.400 0.153 0.000 2.352 152 D HA 0.130 4.895 4.640 0.208 0.000 0.245 152 D C 0.956 177.386 176.300 0.216 0.000 1.224 152 D CA 0.018 54.116 54.000 0.164 0.000 0.879 152 D CB 1.076 41.966 40.800 0.150 0.000 1.057 152 D HN 0.460 nan 8.370 nan 0.000 0.491 153 L N 2.969 124.287 121.223 0.158 0.000 2.456 153 L HA 0.020 4.485 4.340 0.208 0.000 0.224 153 L C 2.173 179.122 176.870 0.133 0.000 1.148 153 L CA 0.789 55.735 54.840 0.177 0.000 0.825 153 L CB -0.038 42.106 42.059 0.142 0.000 0.937 153 L HN 0.466 nan 8.230 nan 0.000 0.450 154 G N -0.449 108.408 108.800 0.096 0.000 2.603 154 G HA2 -0.137 3.948 3.960 0.208 0.000 0.214 154 G HA3 -0.137 3.948 3.960 0.208 0.000 0.214 154 G C 1.690 176.609 174.900 0.031 0.000 1.140 154 G CA 0.061 45.195 45.100 0.056 0.000 0.800 154 G HN 0.245 nan 8.290 nan 0.000 0.533 155 K N -0.934 119.486 120.400 0.034 0.000 2.214 155 K HA 0.167 4.611 4.320 0.208 0.000 0.201 155 K C -0.441 176.056 176.600 -0.171 0.000 1.049 155 K CA -0.140 56.092 56.287 -0.091 0.000 0.978 155 K CB 0.172 32.590 32.500 -0.137 0.000 0.842 155 K HN 0.241 nan 8.250 nan 0.000 0.474 156 Y N 2.544 122.896 120.300 0.088 0.000 2.330 156 Y HA 0.202 4.875 4.550 0.205 0.000 0.336 156 Y C -0.416 175.594 175.900 0.182 0.000 1.036 156 Y CA -0.769 57.417 58.100 0.143 0.000 1.125 156 Y CB 1.362 39.916 38.460 0.156 0.000 1.194 156 Y HN -0.049 nan 8.280 nan 0.000 0.469 157 K N 3.799 124.371 120.400 0.287 0.000 2.159 157 K HA 0.438 4.882 4.320 0.208 0.000 0.266 157 K C -1.118 175.553 176.600 0.118 0.000 0.975 157 K CA -0.835 55.557 56.287 0.176 0.000 0.865 157 K CB 1.803 34.357 32.500 0.090 0.000 1.087 157 K HN 0.543 nan 8.250 nan 0.000 0.446 158 L N 5.801 127.014 121.223 -0.016 0.000 2.315 158 L HA 0.199 4.663 4.340 0.208 0.000 0.283 158 L C -0.559 176.203 176.870 -0.181 0.000 1.089 158 L CA -0.294 54.349 54.840 -0.329 0.000 0.833 158 L CB 0.086 41.931 42.059 -0.357 0.000 1.170 158 L HN 0.758 nan 8.230 nan 0.000 0.442 159 L N 8.477 129.593 121.223 -0.179 0.000 2.410 159 L HA 0.162 4.627 4.340 0.208 0.000 0.273 159 L C -0.771 176.062 176.870 -0.061 0.000 1.144 159 L CA -1.245 53.558 54.840 -0.061 0.000 0.863 159 L CB 0.424 42.486 42.059 0.005 0.000 1.140 159 L HN 0.512 nan 8.230 nan 0.000 0.463 160 P HA -0.138 nan 4.420 nan 0.000 0.220 160 P C -0.188 177.116 177.300 0.007 0.000 1.148 160 P CA 1.219 64.309 63.100 -0.017 0.000 0.803 160 P CB 0.293 31.990 31.700 -0.005 0.000 0.782 161 E N -2.894 117.329 120.200 0.039 0.000 2.396 161 E HA 0.457 4.932 4.350 0.208 0.000 0.280 161 E C -1.868 174.825 176.600 0.155 0.000 1.065 161 E CA -1.025 55.421 56.400 0.077 0.000 0.831 161 E CB 0.942 30.672 29.700 0.050 0.000 1.272 161 E HN -0.112 nan 8.360 nan 0.000 0.443 162 Y N 1.120 121.437 120.300 0.028 0.000 2.479 162 Y HA 0.372 5.041 4.550 0.199 0.000 0.338 162 Y C -2.622 173.330 175.900 0.087 0.000 1.055 162 Y CA -1.929 56.202 58.100 0.051 0.000 1.023 162 Y CB 2.182 40.664 38.460 0.036 0.000 1.287 162 Y HN 0.429 nan 8.280 nan 0.000 0.447 163 P HA 0.162 nan 4.420 nan 0.000 0.264 163 P C 0.608 177.955 177.300 0.078 0.000 1.193 163 P CA 1.705 64.732 63.100 -0.121 0.000 0.763 163 P CB 0.789 32.347 31.700 -0.237 0.000 0.810 164 G N 1.644 110.502 108.800 0.098 0.000 2.179 164 G HA2 -0.204 3.880 3.960 0.208 0.000 0.260 164 G HA3 -0.204 3.880 3.960 0.208 0.000 0.260 164 G C -0.077 174.938 174.900 0.191 0.000 0.977 164 G CA 0.027 45.205 45.100 0.129 0.000 0.641 164 G HN 0.579 nan 8.290 nan 0.000 0.533 165 V N 1.551 121.619 119.914 0.255 0.000 2.384 165 V HA 0.669 4.914 4.120 0.208 0.000 0.287 165 V C 0.352 176.580 176.094 0.224 0.000 1.020 165 V CA -0.896 61.580 62.300 0.292 0.000 0.850 165 V CB 1.568 33.628 31.823 0.394 0.000 0.987 165 V HN 0.250 nan 8.190 nan 0.000 0.436 166 L N 4.063 125.423 121.223 0.227 0.000 2.350 166 L HA 0.359 4.824 4.340 0.208 0.000 0.275 166 L C 1.309 178.311 176.870 0.221 0.000 1.099 166 L CA 0.720 55.679 54.840 0.198 0.000 0.808 166 L CB 1.866 44.039 42.059 0.190 0.000 1.149 166 L HN 0.820 nan 8.230 nan 0.000 0.442 167 S N -0.562 115.209 115.700 0.118 0.000 2.524 167 S HA 0.181 4.776 4.470 0.208 0.000 0.215 167 S C 0.407 175.001 174.600 -0.009 0.000 0.986 167 S CA -0.462 57.776 58.200 0.063 0.000 0.911 167 S CB -0.237 62.986 63.200 0.037 0.000 0.805 167 S HN 0.603 nan 8.310 nan 0.000 0.501 168 E N 2.122 122.315 120.200 -0.012 0.000 2.415 168 E HA 0.322 4.797 4.350 0.208 0.000 0.262 168 E C -0.331 176.174 176.600 -0.158 0.000 1.038 168 E CA -0.220 56.140 56.400 -0.067 0.000 0.921 168 E CB 0.485 30.157 29.700 -0.047 0.000 0.950 168 E HN 0.123 nan 8.360 nan 0.000 0.438 169 V N 2.573 122.375 119.914 -0.187 0.000 2.740 169 V HA 0.024 4.269 4.120 0.208 0.000 0.303 169 V C 0.364 176.233 176.094 -0.374 0.000 1.054 169 V CA 0.023 62.148 62.300 -0.291 0.000 1.106 169 V CB 0.921 32.610 31.823 -0.223 0.000 0.957 169 V HN 0.594 nan 8.190 nan 0.000 0.486 170 Q N 2.029 121.441 119.800 -0.648 0.000 2.418 170 Q HA 0.697 5.162 4.340 0.208 0.000 0.276 170 Q C -0.710 174.820 176.000 -0.784 0.000 1.081 170 Q CA -0.539 54.804 55.803 -0.766 0.000 0.864 170 Q CB 2.026 30.061 28.738 -1.172 0.000 1.384 170 Q HN 0.846 nan 8.270 nan 0.000 0.467 171 E N 0.292 120.195 120.200 -0.496 0.000 2.363 171 E HA 0.349 4.823 4.350 0.208 0.000 0.281 171 E C -1.836 174.784 176.600 0.033 0.000 0.953 171 E CA -0.286 56.004 56.400 -0.184 0.000 0.778 171 E CB 1.503 31.129 29.700 -0.124 0.000 1.220 171 E HN 0.511 nan 8.360 nan 0.000 0.431 172 E N 3.136 123.426 120.200 0.149 0.000 2.304 172 E HA 0.229 4.704 4.350 0.208 0.000 0.277 172 E C -1.144 175.496 176.600 0.066 0.000 0.898 172 E CA -0.467 56.002 56.400 0.114 0.000 0.764 172 E CB 1.086 30.872 29.700 0.144 0.000 1.216 172 E HN 0.591 nan 8.360 nan 0.000 0.419 173 K N 2.311 122.738 120.400 0.046 0.000 3.035 173 K HA -0.278 4.167 4.320 0.208 0.000 0.262 173 K C 0.614 177.243 176.600 0.048 0.000 1.024 173 K CA 0.761 57.073 56.287 0.042 0.000 0.748 173 K CB -1.598 30.927 32.500 0.041 0.000 1.247 173 K HN 1.012 nan 8.250 nan 0.000 0.482 174 G N -0.303 108.520 108.800 0.038 0.000 2.184 174 G HA2 -0.310 3.774 3.960 0.208 0.000 0.264 174 G HA3 -0.310 3.774 3.960 0.208 0.000 0.264 174 G C 0.167 175.090 174.900 0.038 0.000 0.975 174 G CA 0.502 45.620 45.100 0.030 0.000 0.642 174 G HN 0.428 nan 8.290 nan 0.000 0.536 175 I N 0.955 121.562 120.570 0.061 0.000 2.339 175 I HA 0.342 4.637 4.170 0.208 0.000 0.290 175 I C 0.416 176.590 176.117 0.095 0.000 0.994 175 I CA -0.719 60.627 61.300 0.076 0.000 1.191 175 I CB 1.425 39.480 38.000 0.091 0.000 1.343 175 I HN -0.066 nan 8.210 nan 0.000 0.458 176 K N 6.567 126.982 120.400 0.024 0.000 2.118 176 K HA 0.594 5.039 4.320 0.208 0.000 0.267 176 K C -1.207 175.378 176.600 -0.025 0.000 0.991 176 K CA -0.484 55.759 56.287 -0.073 0.000 0.916 176 K CB 1.464 33.895 32.500 -0.115 0.000 1.041 176 K HN 0.527 nan 8.250 nan 0.000 0.455 177 Y N -1.376 118.766 120.300 -0.263 0.000 2.713 177 Y HA 0.493 5.167 4.550 0.207 0.000 0.335 177 Y C -1.525 174.091 175.900 -0.473 0.000 1.222 177 Y CA -1.513 56.377 58.100 -0.352 0.000 1.061 177 Y CB 1.226 39.440 38.460 -0.411 0.000 1.314 177 Y HN 0.563 nan 8.280 nan 0.000 0.453 178 K N 0.726 120.875 120.400 -0.419 0.000 2.551 178 K HA 0.680 5.125 4.320 0.208 0.000 0.269 178 K C -2.201 174.083 176.600 -0.525 0.000 0.949 178 K CA -0.818 55.109 56.287 -0.600 0.000 0.849 178 K CB 2.194 34.499 32.500 -0.325 0.000 1.411 178 K HN 0.577 nan 8.250 nan 0.000 0.432 179 F N 1.046 120.914 119.950 -0.136 0.000 2.408 179 F HA 0.431 5.088 4.527 0.216 0.000 0.344 179 F C 0.224 175.989 175.800 -0.058 0.000 1.112 179 F CA -0.515 57.397 58.000 -0.148 0.000 1.096 179 F CB 1.589 40.396 39.000 -0.322 0.000 1.129 179 F HN 0.436 nan 8.300 nan 0.000 0.486 180 E N 1.296 121.587 120.200 0.153 0.000 2.369 180 E HA 0.739 5.213 4.350 0.208 0.000 0.270 180 E C -1.550 175.034 176.600 -0.027 0.000 0.909 180 E CA -1.091 55.325 56.400 0.026 0.000 0.775 180 E CB 3.219 32.937 29.700 0.029 0.000 1.270 180 E HN 0.314 nan 8.360 nan 0.000 0.445 181 V N 2.298 122.068 119.914 -0.239 0.000 2.567 181 V HA 0.329 4.574 4.120 0.208 0.000 0.298 181 V C -1.474 174.402 176.094 -0.362 0.000 1.047 181 V CA -0.912 61.148 62.300 -0.401 0.000 0.880 181 V CB 0.539 31.936 31.823 -0.710 0.000 1.009 181 V HN 0.560 nan 8.190 nan 0.000 0.429 182 Y N 1.852 122.037 120.300 -0.191 0.000 2.496 182 Y HA 0.748 5.420 4.550 0.204 0.000 0.331 182 Y C 0.320 176.256 175.900 0.059 0.000 1.140 182 Y CA -1.029 57.060 58.100 -0.019 0.000 1.166 182 Y CB 1.665 40.138 38.460 0.022 0.000 1.249 182 Y HN 0.710 nan 8.280 nan 0.000 0.479 183 E N 1.842 122.241 120.200 0.332 0.000 2.292 183 E HA 0.353 4.828 4.350 0.208 0.000 0.272 183 E C -1.733 175.019 176.600 0.252 0.000 0.881 183 E CA -0.990 55.590 56.400 0.300 0.000 0.754 183 E CB 1.573 31.405 29.700 0.219 0.000 1.201 183 E HN 0.600 nan 8.360 nan 0.000 0.425 184 K N 4.526 125.044 120.400 0.196 0.000 2.572 184 K HA 0.213 4.657 4.320 0.208 0.000 0.244 184 K C -1.089 175.527 176.600 0.025 0.000 0.965 184 K CA -0.741 55.508 56.287 -0.063 0.000 0.943 184 K CB 1.053 33.278 32.500 -0.460 0.000 1.154 184 K HN 0.303 nan 8.250 nan 0.000 0.447 185 K N 3.532 123.895 120.400 -0.062 0.000 2.172 185 K HA 0.181 4.626 4.320 0.208 0.000 0.276 185 K C -1.224 175.315 176.600 -0.103 0.000 1.013 185 K CA 0.013 56.200 56.287 -0.166 0.000 0.913 185 K CB 1.360 33.719 32.500 -0.236 0.000 1.055 185 K HN 0.801 nan 8.250 nan 0.000 0.461 186 D N 0.000 120.353 120.400 -0.079 0.000 6.856 186 D HA 0.000 4.765 4.640 0.208 0.000 0.175 186 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 186 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683