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 3bx8_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFHGKWYVV GLAGNRILRD DQHPMNMYAT DATA SEQUENCE IYELKEDKSY NVTSVISSHK KcEYTIATFV PGSQPGEFTL GXIKSYXXXX DATA SEQUENCE SYLVRVVSTD YNQYAVVFFK LAEXXAEFFA ITIYGRTKEL ASELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.612 174.600 0.020 0.000 1.055 5 S CA 0.000 58.212 58.200 0.019 0.000 1.107 5 S CB 0.000 63.209 63.200 0.014 0.000 0.593 6 D N 1.142 121.558 120.400 0.027 0.000 2.433 6 D HA 0.278 4.935 4.640 0.028 0.000 0.211 6 D C 0.309 176.627 176.300 0.030 0.000 1.114 6 D CA -0.315 53.701 54.000 0.027 0.000 0.837 6 D CB 0.454 41.274 40.800 0.034 0.000 0.984 6 D HN 0.433 nan 8.370 nan 0.000 0.505 7 L N 2.012 123.257 121.223 0.037 0.000 2.700 7 L HA -0.032 4.325 4.340 0.028 0.000 0.276 7 L C -0.247 176.644 176.870 0.036 0.000 1.200 7 L CA 0.226 55.093 54.840 0.044 0.000 0.951 7 L CB -0.002 42.092 42.059 0.057 0.000 1.226 7 L HN -0.115 nan 8.230 nan 0.000 0.489 8 I N 8.620 129.199 120.570 0.015 0.000 2.710 8 I HA 0.108 4.294 4.170 0.028 0.000 0.286 8 I C -1.720 174.475 176.117 0.131 0.000 1.181 8 I CA -0.983 60.342 61.300 0.042 0.000 1.430 8 I CB -0.285 37.724 38.000 0.015 0.000 1.367 8 I HN 0.599 nan 8.210 nan 0.000 0.577 9 P HA 0.250 nan 4.420 nan 0.000 0.284 9 P C -0.920 176.246 177.300 -0.223 0.000 1.253 9 P CA -0.584 62.498 63.100 -0.030 0.000 0.800 9 P CB 1.060 32.723 31.700 -0.061 0.000 0.961 10 A N 5.602 128.226 122.820 -0.327 0.000 2.540 10 A HA 0.292 4.628 4.320 0.028 0.000 0.239 10 A C -1.552 175.693 177.584 -0.566 0.000 1.061 10 A CA -0.724 50.839 52.037 -0.790 0.000 0.758 10 A CB -1.279 17.499 19.000 -0.370 0.000 0.991 10 A HN 0.479 nan 8.150 nan 0.000 0.502 11 P HA 0.272 nan 4.420 nan 0.000 0.274 11 P C -2.729 174.394 177.300 -0.295 0.000 1.256 11 P CA -1.251 61.609 63.100 -0.400 0.000 0.795 11 P CB -0.135 31.316 31.700 -0.414 0.000 1.038 12 P HA 0.172 nan 4.420 nan 0.000 0.276 12 P C 1.253 178.421 177.300 -0.221 0.000 1.230 12 P CA -0.188 62.801 63.100 -0.185 0.000 0.776 12 P CB 0.893 32.506 31.700 -0.144 0.000 0.888 13 L N 2.183 123.283 121.223 -0.204 0.000 2.263 13 L HA -0.222 4.135 4.340 0.028 0.000 0.216 13 L C 2.431 179.175 176.870 -0.210 0.000 1.111 13 L CA 1.961 56.657 54.840 -0.240 0.000 0.773 13 L CB -1.034 40.927 42.059 -0.163 0.000 0.906 13 L HN 0.477 nan 8.230 nan 0.000 0.439 14 S N -0.719 114.885 115.700 -0.159 0.000 2.474 14 S HA -0.156 4.331 4.470 0.028 0.000 0.235 14 S C 1.738 176.262 174.600 -0.126 0.000 0.997 14 S CA 0.699 58.825 58.200 -0.124 0.000 0.949 14 S CB -0.173 62.969 63.200 -0.098 0.000 0.766 14 S HN 0.443 nan 8.310 nan 0.000 0.517 15 K N 0.584 120.885 120.400 -0.166 0.000 2.404 15 K HA 0.260 4.597 4.320 0.028 0.000 0.194 15 K C -0.694 175.818 176.600 -0.147 0.000 1.023 15 K CA 0.031 56.228 56.287 -0.149 0.000 1.094 15 K CB 0.638 33.029 32.500 -0.182 0.000 0.841 15 K HN 0.226 nan 8.250 nan 0.000 0.523 16 V N 3.656 123.439 119.914 -0.219 0.000 2.275 16 V HA 0.197 4.333 4.120 0.028 0.000 0.272 16 V C -2.356 173.661 176.094 -0.129 0.000 1.028 16 V CA -2.092 60.083 62.300 -0.210 0.000 0.810 16 V CB 0.621 32.059 31.823 -0.642 0.000 1.043 16 V HN 0.042 nan 8.190 nan 0.000 0.453 17 P HA 0.110 nan 4.420 nan 0.000 0.269 17 P C -0.706 176.531 177.300 -0.105 0.000 1.211 17 P CA -0.217 62.837 63.100 -0.076 0.000 0.781 17 P CB 0.586 32.242 31.700 -0.073 0.000 0.877 18 L N 1.378 122.543 121.223 -0.098 0.000 2.341 18 L HA 0.421 4.778 4.340 0.028 0.000 0.278 18 L C -0.429 176.393 176.870 -0.080 0.000 1.005 18 L CA -0.970 53.804 54.840 -0.111 0.000 0.818 18 L CB 1.603 43.596 42.059 -0.111 0.000 1.259 18 L HN 0.160 nan 8.230 nan 0.000 0.418 19 Q N 3.432 123.183 119.800 -0.081 0.000 2.255 19 Q HA 0.143 4.500 4.340 0.028 0.000 0.280 19 Q C -0.743 175.288 176.000 0.052 0.000 1.068 19 Q CA 0.479 56.274 55.803 -0.013 0.000 0.911 19 Q CB 0.446 29.191 28.738 0.012 0.000 1.157 19 Q HN 0.581 nan 8.270 nan 0.000 0.380 20 Q N 3.338 123.169 119.800 0.051 0.000 2.394 20 Q HA 0.108 4.464 4.340 0.028 0.000 0.248 20 Q C -0.061 176.012 176.000 0.122 0.000 0.992 20 Q CA 0.100 55.943 55.803 0.066 0.000 0.888 20 Q CB 0.586 29.348 28.738 0.041 0.000 1.257 20 Q HN 0.839 nan 8.270 nan 0.000 0.462 21 N N 0.919 119.687 118.700 0.114 0.000 2.716 21 N HA -0.249 4.507 4.740 0.028 0.000 0.250 21 N C -0.555 175.069 175.510 0.190 0.000 1.033 21 N CA 0.540 53.662 53.050 0.120 0.000 0.727 21 N CB -1.497 37.042 38.487 0.086 0.000 0.950 21 N HN 0.534 nan 8.380 nan 0.000 0.541 22 F N 1.423 121.423 119.950 0.083 0.000 2.608 22 F HA -0.045 4.497 4.527 0.024 0.000 0.380 22 F C 0.789 176.677 175.800 0.147 0.000 1.083 22 F CA 0.341 58.431 58.000 0.151 0.000 1.266 22 F CB 0.564 39.606 39.000 0.069 0.000 1.076 22 F HN 0.017 nan 8.300 nan 0.000 0.574 23 Q N 6.170 125.642 119.800 -0.546 0.000 2.462 23 Q HA 0.088 4.445 4.340 0.028 0.000 0.247 23 Q C 0.634 176.199 176.000 -0.725 0.000 1.044 23 Q CA -0.386 55.078 55.803 -0.566 0.000 0.803 23 Q CB 1.085 29.448 28.738 -0.625 0.000 1.190 23 Q HN 0.802 nan 8.270 nan 0.000 0.507 24 D N 1.573 121.708 120.400 -0.441 0.000 2.182 24 D HA -0.256 4.400 4.640 0.028 0.000 0.201 24 D C 0.813 177.133 176.300 0.034 0.000 0.986 24 D CA 1.390 55.389 54.000 -0.003 0.000 0.847 24 D CB -0.243 40.691 40.800 0.224 0.000 0.942 24 D HN 0.655 nan 8.370 nan 0.000 0.467 25 N N -0.635 117.943 118.700 -0.202 0.000 2.370 25 N HA -0.024 4.733 4.740 0.028 0.000 0.198 25 N C 1.114 176.136 175.510 -0.813 0.000 1.156 25 N CA -0.119 52.681 53.050 -0.416 0.000 0.839 25 N CB 0.106 38.443 38.487 -0.250 0.000 0.989 25 N HN 0.219 nan 8.380 nan 0.000 0.468 26 Q N -0.666 118.802 119.800 -0.553 0.000 2.288 26 Q HA 0.125 4.482 4.340 0.028 0.000 0.256 26 Q C 0.647 176.676 176.000 0.048 0.000 0.835 26 Q CA -0.100 55.424 55.803 -0.464 0.000 0.958 26 Q CB 0.246 28.466 28.738 -0.863 0.000 1.125 26 Q HN 0.359 nan 8.270 nan 0.000 0.513 27 F N 2.234 122.229 119.950 0.076 0.000 2.664 27 F HA 0.024 4.566 4.527 0.025 0.000 0.296 27 F C 1.259 177.325 175.800 0.443 0.000 1.125 27 F CA -0.085 58.185 58.000 0.450 0.000 1.444 27 F CB 0.308 39.543 39.000 0.392 0.000 1.114 27 F HN 0.063 nan 8.300 nan 0.000 0.576 28 H N -0.618 118.575 119.070 0.205 0.000 2.871 28 H HA 0.453 5.026 4.556 0.028 0.000 0.377 28 H C 0.869 176.120 175.328 -0.128 0.000 1.307 28 H CA -0.369 55.744 56.048 0.107 0.000 1.449 28 H CB 0.183 30.074 29.762 0.215 0.000 1.452 28 H HN 0.306 nan 8.280 nan 0.000 0.619 29 G N 0.133 108.867 108.800 -0.110 0.000 2.526 29 G HA2 -0.195 3.781 3.960 0.028 0.000 0.250 29 G HA3 -0.195 3.781 3.960 0.028 0.000 0.250 29 G C -0.992 173.696 174.900 -0.354 0.000 1.289 29 G CA -0.233 44.667 45.100 -0.333 0.000 0.947 29 G HN 0.930 nan 8.290 nan 0.000 0.517 30 K N -0.631 119.494 120.400 -0.460 0.000 2.172 30 K HA 0.588 4.925 4.320 0.028 0.000 0.276 30 K C -1.050 175.157 176.600 -0.654 0.000 1.013 30 K CA -0.708 55.299 56.287 -0.467 0.000 0.913 30 K CB 0.711 32.953 32.500 -0.430 0.000 1.055 30 K HN 0.493 nan 8.250 nan 0.000 0.461 31 W N 3.100 124.079 121.300 -0.535 0.000 2.915 31 W HA 0.327 5.001 4.660 0.022 0.000 0.337 31 W C -1.134 175.065 176.519 -0.533 0.000 1.102 31 W CA -0.711 56.318 57.345 -0.527 0.000 1.224 31 W CB 1.149 30.104 29.460 -0.841 0.000 1.416 31 W HN 0.429 nan 8.180 nan 0.000 0.503 32 Y N 1.352 121.750 120.300 0.163 0.000 2.334 32 Y HA 0.434 4.999 4.550 0.026 0.000 0.328 32 Y C 0.393 176.392 175.900 0.165 0.000 1.130 32 Y CA -1.056 57.095 58.100 0.085 0.000 1.163 32 Y CB 1.032 39.528 38.460 0.061 0.000 1.207 32 Y HN -0.021 nan 8.280 nan 0.000 0.471 33 V N 5.025 125.007 119.914 0.115 0.000 2.352 33 V HA 0.001 4.138 4.120 0.028 0.000 0.253 33 V C 0.597 176.710 176.094 0.031 0.000 1.083 33 V CA -0.004 62.293 62.300 -0.005 0.000 0.993 33 V CB -0.082 31.418 31.823 -0.539 0.000 1.111 33 V HN 0.844 nan 8.190 nan 0.000 0.490 34 V N 3.827 123.795 119.914 0.091 0.000 2.535 34 V HA 0.247 4.384 4.120 0.028 0.000 0.246 34 V C 1.262 177.433 176.094 0.129 0.000 1.045 34 V CA 1.466 63.839 62.300 0.122 0.000 1.058 34 V CB 0.013 31.924 31.823 0.147 0.000 0.689 34 V HN 0.844 nan 8.190 nan 0.000 0.461 35 G N -0.465 108.262 108.800 -0.121 0.000 2.638 35 G HA2 0.644 4.621 3.960 0.028 0.000 0.302 35 G HA3 0.644 4.621 3.960 0.028 0.000 0.302 35 G C -1.809 172.869 174.900 -0.370 0.000 1.365 35 G CA -0.286 44.576 45.100 -0.396 0.000 0.987 35 G HN 0.031 nan 8.290 nan 0.000 0.495 36 L N 1.281 122.400 121.223 -0.174 0.000 2.470 36 L HA 0.787 5.144 4.340 0.028 0.000 0.268 36 L C -0.576 176.362 176.870 0.113 0.000 0.964 36 L CA -0.841 54.023 54.840 0.040 0.000 0.839 36 L CB 1.890 43.962 42.059 0.021 0.000 1.276 36 L HN 0.797 nan 8.230 nan 0.000 0.403 37 A N 2.979 125.924 122.820 0.207 0.000 2.435 37 A HA 1.001 5.338 4.320 0.028 0.000 0.304 37 A C -0.548 177.001 177.584 -0.058 0.000 1.064 37 A CA -0.000 52.059 52.037 0.037 0.000 0.727 37 A CB 2.058 21.009 19.000 -0.082 0.000 1.284 37 A HN 0.894 nan 8.150 nan 0.000 0.415 38 G N 0.197 108.903 108.800 -0.157 0.000 2.489 38 G HA2 0.419 4.396 3.960 0.028 0.000 0.291 38 G HA3 0.419 4.396 3.960 0.028 0.000 0.291 38 G C -0.196 174.506 174.900 -0.330 0.000 1.487 38 G CA -0.025 44.853 45.100 -0.369 0.000 0.795 38 G HN 1.050 nan 8.290 nan 0.000 0.513 39 N N -0.509 117.872 118.700 -0.533 0.000 2.550 39 N HA -0.039 4.718 4.740 0.028 0.000 0.186 39 N C 1.375 176.889 175.510 0.007 0.000 1.110 39 N CA 0.676 53.580 53.050 -0.243 0.000 0.912 39 N CB 0.189 38.639 38.487 -0.062 0.000 0.968 39 N HN 0.355 nan 8.380 nan 0.000 0.448 40 R N -0.279 120.217 120.500 -0.006 0.000 2.437 40 R HA 0.267 4.624 4.340 0.028 0.000 0.257 40 R C -0.159 176.128 176.300 -0.022 0.000 0.927 40 R CA -0.307 55.789 56.100 -0.007 0.000 1.078 40 R CB 0.588 30.827 30.300 -0.102 0.000 1.161 40 R HN 0.216 nan 8.270 nan 0.000 0.529 41 I N 2.314 122.890 120.570 0.010 0.000 2.371 41 I HA 0.239 4.426 4.170 0.028 0.000 0.290 41 I C 0.090 176.163 176.117 -0.074 0.000 1.028 41 I CA -0.482 60.800 61.300 -0.030 0.000 1.345 41 I CB 0.847 38.830 38.000 -0.029 0.000 1.407 41 I HN -0.120 nan 8.210 nan 0.000 0.501 42 L N 6.511 127.657 121.223 -0.127 0.000 2.372 42 L HA 0.446 4.803 4.340 0.028 0.000 0.274 42 L C 0.307 177.100 176.870 -0.128 0.000 0.988 42 L CA -0.697 54.017 54.840 -0.209 0.000 0.833 42 L CB 1.917 43.866 42.059 -0.183 0.000 1.236 42 L HN 0.549 nan 8.230 nan 0.000 0.410 43 R N 2.110 122.537 120.500 -0.122 0.000 2.489 43 R HA 0.155 4.512 4.340 0.028 0.000 0.287 43 R C -0.992 175.294 176.300 -0.024 0.000 1.053 43 R CA 0.147 56.219 56.100 -0.048 0.000 1.036 43 R CB 0.551 30.838 30.300 -0.020 0.000 0.966 43 R HN 0.504 nan 8.270 nan 0.000 0.432 44 D N 3.022 123.431 120.400 0.016 0.000 2.336 44 D HA 0.122 4.779 4.640 0.028 0.000 0.248 44 D C -0.525 175.828 176.300 0.088 0.000 1.326 44 D CA -0.525 53.507 54.000 0.055 0.000 0.973 44 D CB 1.235 42.074 40.800 0.065 0.000 1.255 44 D HN 0.499 nan 8.370 nan 0.000 0.558 45 D N 1.609 122.048 120.400 0.065 0.000 2.351 45 D HA -0.108 4.549 4.640 0.028 0.000 0.216 45 D C 1.387 177.704 176.300 0.028 0.000 0.968 45 D CA 0.681 54.712 54.000 0.051 0.000 0.899 45 D CB 0.474 41.298 40.800 0.040 0.000 0.907 45 D HN 0.479 nan 8.370 nan 0.000 0.514 46 Q N -0.219 119.607 119.800 0.044 0.000 2.389 46 Q HA -0.027 4.329 4.340 0.028 0.000 0.204 46 Q C 0.113 175.929 176.000 -0.307 0.000 0.944 46 Q CA 0.729 56.482 55.803 -0.084 0.000 0.908 46 Q CB 0.132 28.849 28.738 -0.034 0.000 1.002 46 Q HN 0.497 nan 8.270 nan 0.000 0.493 47 H N 0.016 119.087 119.070 0.001 0.000 2.379 47 H HA 0.233 4.806 4.556 0.028 0.000 0.229 47 H C -2.204 173.125 175.328 0.003 0.000 1.423 47 H CA -1.780 54.267 56.048 -0.002 0.000 1.375 47 H CB 0.422 30.179 29.762 -0.009 0.000 1.592 47 H HN 0.035 nan 8.280 nan 0.000 0.507 48 P HA -0.036 nan 4.420 nan 0.000 0.269 48 P C 0.058 177.397 177.300 0.066 0.000 1.209 48 P CA -0.296 62.844 63.100 0.067 0.000 0.776 48 P CB 1.241 32.971 31.700 0.049 0.000 0.876 49 M N 2.791 122.432 119.600 0.068 0.000 2.216 49 M HA 0.176 4.673 4.480 0.028 0.000 0.356 49 M C -0.089 176.262 176.300 0.085 0.000 1.205 49 M CA -0.223 55.117 55.300 0.066 0.000 1.122 49 M CB 0.174 32.816 32.600 0.069 0.000 1.571 49 M HN 0.266 nan 8.290 nan 0.000 0.464 50 N N 4.210 122.957 118.700 0.078 0.000 2.525 50 N HA 0.215 4.972 4.740 0.028 0.000 0.271 50 N C -0.443 175.168 175.510 0.167 0.000 1.194 50 N CA -0.372 52.733 53.050 0.092 0.000 0.964 50 N CB 1.070 39.592 38.487 0.057 0.000 1.126 50 N HN 0.678 nan 8.380 nan 0.000 0.452 51 M N 3.174 122.864 119.600 0.149 0.000 2.248 51 M HA 0.107 4.603 4.480 0.028 0.000 0.337 51 M C -1.172 175.276 176.300 0.246 0.000 1.121 51 M CA 0.124 55.527 55.300 0.171 0.000 1.155 51 M CB 0.242 32.911 32.600 0.115 0.000 1.514 51 M HN 0.580 nan 8.290 nan 0.000 0.452 52 Y N 2.181 122.539 120.300 0.097 0.000 2.665 52 Y HA 0.919 5.486 4.550 0.030 0.000 0.336 52 Y C -1.403 174.541 175.900 0.074 0.000 1.085 52 Y CA -1.403 56.728 58.100 0.052 0.000 1.096 52 Y CB 0.732 39.186 38.460 -0.010 0.000 1.301 52 Y HN 0.736 nan 8.280 nan 0.000 0.493 53 A N 0.296 123.140 122.820 0.039 0.000 2.423 53 A HA 0.877 5.213 4.320 0.028 0.000 0.304 53 A C -1.167 176.348 177.584 -0.115 0.000 1.104 53 A CA -0.800 51.137 52.037 -0.166 0.000 0.757 53 A CB 1.428 20.230 19.000 -0.330 0.000 1.313 53 A HN 0.786 nan 8.150 nan 0.000 0.423 54 T N 1.427 115.865 114.554 -0.194 0.000 2.881 54 T HA 0.565 4.932 4.350 0.028 0.000 0.290 54 T C -0.748 173.794 174.700 -0.264 0.000 1.000 54 T CA -0.008 61.971 62.100 -0.202 0.000 0.978 54 T CB 0.742 69.545 68.868 -0.109 0.000 0.997 54 T HN 0.455 nan 8.240 nan 0.000 0.443 55 I N 2.941 123.316 120.570 -0.325 0.000 2.406 55 I HA 0.394 4.580 4.170 0.028 0.000 0.290 55 I C -1.099 174.791 176.117 -0.378 0.000 0.999 55 I CA -0.976 60.166 61.300 -0.263 0.000 1.124 55 I CB 1.365 39.246 38.000 -0.198 0.000 1.289 55 I HN 0.621 nan 8.210 nan 0.000 0.441 56 Y N 4.565 124.714 120.300 -0.252 0.000 2.417 56 Y HA 0.339 4.908 4.550 0.031 0.000 0.336 56 Y C 0.022 175.891 175.900 -0.051 0.000 0.961 56 Y CA -0.579 57.336 58.100 -0.309 0.000 1.215 56 Y CB 0.977 39.057 38.460 -0.633 0.000 1.120 56 Y HN 0.479 nan 8.280 nan 0.000 0.499 57 E N 4.367 124.679 120.200 0.187 0.000 2.092 57 E HA 0.235 4.602 4.350 0.028 0.000 0.271 57 E C -0.764 176.091 176.600 0.426 0.000 0.919 57 E CA -0.627 55.920 56.400 0.246 0.000 0.760 57 E CB 1.722 31.474 29.700 0.087 0.000 1.106 57 E HN 0.555 nan 8.360 nan 0.000 0.408 58 L N 4.031 125.540 121.223 0.477 0.000 2.534 58 L HA 0.066 4.423 4.340 0.028 0.000 0.271 58 L C 0.299 177.250 176.870 0.135 0.000 1.178 58 L CA 0.612 55.601 54.840 0.249 0.000 0.907 58 L CB 0.210 42.389 42.059 0.201 0.000 1.164 58 L HN 0.406 nan 8.230 nan 0.000 0.482 59 K N 3.225 123.673 120.400 0.080 0.000 2.148 59 K HA 0.144 4.480 4.320 0.028 0.000 0.239 59 K C 0.948 177.575 176.600 0.046 0.000 1.018 59 K CA -0.852 55.476 56.287 0.069 0.000 0.923 59 K CB 0.844 33.389 32.500 0.075 0.000 1.117 59 K HN 0.490 nan 8.250 nan 0.000 0.477 60 E N 1.356 121.583 120.200 0.044 0.000 2.077 60 E HA -0.214 4.153 4.350 0.028 0.000 0.193 60 E C 0.912 177.532 176.600 0.034 0.000 0.989 60 E CA 1.555 57.976 56.400 0.036 0.000 0.800 60 E CB -0.572 29.148 29.700 0.033 0.000 0.746 60 E HN 0.688 nan 8.360 nan 0.000 0.452 61 D N 0.825 121.249 120.400 0.041 0.000 2.332 61 D HA -0.060 4.597 4.640 0.028 0.000 0.244 61 D C 0.215 176.544 176.300 0.048 0.000 1.136 61 D CA 0.076 54.102 54.000 0.044 0.000 0.884 61 D CB 0.123 40.955 40.800 0.053 0.000 0.906 61 D HN -0.120 nan 8.370 nan 0.000 0.520 62 K N -1.155 119.264 120.400 0.033 0.000 3.553 62 K HA -0.158 4.179 4.320 0.028 0.000 0.303 62 K C 0.251 176.869 176.600 0.029 0.000 1.327 62 K CA 1.071 57.370 56.287 0.020 0.000 0.983 62 K CB -2.737 29.788 32.500 0.042 0.000 1.275 62 K HN 0.581 nan 8.250 nan 0.000 0.453 63 S N -0.637 115.103 115.700 0.066 0.000 2.707 63 S HA 0.660 5.146 4.470 0.028 0.000 0.276 63 S C -0.001 174.651 174.600 0.086 0.000 1.179 63 S CA -0.678 57.612 58.200 0.151 0.000 0.992 63 S CB 1.243 64.558 63.200 0.191 0.000 1.030 63 S HN 0.179 nan 8.310 nan 0.000 0.554 64 Y N -0.040 120.406 120.300 0.244 0.000 2.429 64 Y HA 0.401 4.966 4.550 0.026 0.000 0.342 64 Y C 0.224 176.138 175.900 0.023 0.000 1.004 64 Y CA -0.858 57.332 58.100 0.150 0.000 1.075 64 Y CB 1.796 40.354 38.460 0.163 0.000 1.214 64 Y HN 0.716 nan 8.280 nan 0.000 0.455 65 N N 1.802 120.610 118.700 0.180 0.000 2.439 65 N HA 0.388 5.145 4.740 0.028 0.000 0.249 65 N C -1.596 173.819 175.510 -0.159 0.000 1.003 65 N CA -0.346 52.710 53.050 0.010 0.000 0.942 65 N CB 1.016 39.518 38.487 0.025 0.000 1.115 65 N HN 0.196 nan 8.380 nan 0.000 0.505 66 V N 2.517 122.212 119.914 -0.365 0.000 2.328 66 V HA 0.313 4.450 4.120 0.028 0.000 0.278 66 V C 0.122 175.951 176.094 -0.443 0.000 1.021 66 V CA -0.531 61.363 62.300 -0.676 0.000 0.838 66 V CB 1.167 32.223 31.823 -1.278 0.000 0.999 66 V HN 0.567 nan 8.190 nan 0.000 0.447 67 T N 3.666 118.005 114.554 -0.359 0.000 2.771 67 T HA 0.407 4.773 4.350 0.028 0.000 0.281 67 T C 0.115 174.685 174.700 -0.217 0.000 0.982 67 T CA -0.238 61.738 62.100 -0.206 0.000 0.978 67 T CB 1.300 70.114 68.868 -0.091 0.000 0.930 67 T HN 0.597 nan 8.240 nan 0.000 0.447 68 S N 2.262 117.862 115.700 -0.166 0.000 2.451 68 S HA 0.574 5.060 4.470 0.028 0.000 0.301 68 S C -0.295 174.174 174.600 -0.219 0.000 1.116 68 S CA -0.707 57.419 58.200 -0.124 0.000 1.093 68 S CB 1.068 64.233 63.200 -0.059 0.000 1.017 68 S HN 0.492 nan 8.310 nan 0.000 0.482 69 V N 5.163 124.934 119.914 -0.238 0.000 2.378 69 V HA 0.535 4.671 4.120 0.028 0.000 0.288 69 V C -0.449 175.536 176.094 -0.183 0.000 1.016 69 V CA -0.453 61.581 62.300 -0.443 0.000 0.840 69 V CB 0.874 32.350 31.823 -0.579 0.000 0.994 69 V HN 0.766 nan 8.190 nan 0.000 0.431 70 I N 2.860 123.312 120.570 -0.197 0.000 2.689 70 I HA 0.488 4.675 4.170 0.028 0.000 0.299 70 I C 0.034 176.096 176.117 -0.091 0.000 1.059 70 I CA -0.407 60.830 61.300 -0.105 0.000 1.055 70 I CB 2.410 40.304 38.000 -0.177 0.000 1.243 70 I HN 0.559 nan 8.210 nan 0.000 0.425 71 S N 3.487 119.156 115.700 -0.052 0.000 2.442 71 S HA 0.737 5.224 4.470 0.028 0.000 0.297 71 S C -0.633 173.908 174.600 -0.099 0.000 1.131 71 S CA -0.312 57.859 58.200 -0.048 0.000 1.092 71 S CB 0.488 63.681 63.200 -0.011 0.000 0.998 71 S HN 0.706 nan 8.310 nan 0.000 0.478 72 S N 3.933 119.554 115.700 -0.132 0.000 2.542 72 S HA 0.428 4.915 4.470 0.028 0.000 0.276 72 S C -0.793 173.658 174.600 -0.248 0.000 1.148 72 S CA -0.808 57.207 58.200 -0.307 0.000 0.886 72 S CB 0.567 63.498 63.200 -0.449 0.000 1.109 72 S HN 0.908 nan 8.310 nan 0.000 0.458 73 H N 2.588 121.659 119.070 0.002 0.000 2.741 73 H HA -0.137 4.436 4.556 0.028 0.000 0.305 73 H C 0.587 175.921 175.328 0.009 0.000 1.169 73 H CA 1.200 57.251 56.048 0.005 0.000 1.144 73 H CB -1.987 27.776 29.762 0.002 0.000 1.397 73 H HN 1.023 nan 8.280 nan 0.000 0.409 74 K N -2.267 118.176 120.400 0.072 0.000 3.529 74 K HA -0.229 4.108 4.320 0.028 0.000 0.313 74 K C 0.362 176.996 176.600 0.056 0.000 1.316 74 K CA 1.871 58.190 56.287 0.055 0.000 0.988 74 K CB -0.425 32.110 32.500 0.057 0.000 1.252 74 K HN 0.464 nan 8.250 nan 0.000 0.438 75 K N -0.030 120.409 120.400 0.065 0.000 2.258 75 K HA 0.514 4.851 4.320 0.028 0.000 0.236 75 K C -0.514 176.120 176.600 0.056 0.000 1.008 75 K CA -0.814 55.514 56.287 0.068 0.000 0.869 75 K CB 1.971 34.523 32.500 0.086 0.000 1.171 75 K HN 0.009 nan 8.250 nan 0.000 0.447 76 c N 1.595 120.249 118.600 0.089 0.000 2.298 76 c HA 0.327 4.914 4.570 0.028 0.000 0.323 76 c C -0.321 173.861 174.090 0.154 0.000 1.284 76 c CA -0.821 55.569 56.329 0.102 0.000 1.577 76 c CB -0.072 42.549 42.510 0.186 0.000 2.249 76 c HN 0.693 nan 8.230 nan 0.000 0.497 77 E N 1.514 121.735 120.200 0.035 0.000 2.175 77 E HA 0.391 4.757 4.350 0.028 0.000 0.278 77 E C -1.428 175.138 176.600 -0.057 0.000 0.969 77 E CA -0.215 56.216 56.400 0.052 0.000 0.796 77 E CB 1.310 31.004 29.700 -0.010 0.000 1.104 77 E HN 0.635 nan 8.360 nan 0.000 0.395 78 Y N 1.160 121.442 120.300 -0.030 0.000 2.341 78 Y HA 0.299 4.866 4.550 0.028 0.000 0.338 78 Y C 0.213 176.085 175.900 -0.046 0.000 0.965 78 Y CA -0.639 57.437 58.100 -0.040 0.000 1.108 78 Y CB 2.000 40.438 38.460 -0.038 0.000 1.180 78 Y HN 0.406 nan 8.280 nan 0.000 0.458 79 T N 1.888 116.458 114.554 0.027 0.000 2.906 79 T HA 0.829 5.195 4.350 0.028 0.000 0.295 79 T C -0.826 173.856 174.700 -0.030 0.000 1.061 79 T CA -0.779 61.319 62.100 -0.003 0.000 1.000 79 T CB 1.792 70.635 68.868 -0.042 0.000 1.103 79 T HN 0.432 nan 8.240 nan 0.000 0.486 80 I N 0.776 121.327 120.570 -0.032 0.000 2.689 80 I HA 0.796 4.982 4.170 0.028 0.000 0.299 80 I C -0.271 175.808 176.117 -0.064 0.000 1.059 80 I CA -1.379 59.883 61.300 -0.063 0.000 1.055 80 I CB 2.146 40.124 38.000 -0.037 0.000 1.243 80 I HN 1.012 nan 8.210 nan 0.000 0.425 81 A N 2.615 125.369 122.820 -0.109 0.000 2.556 81 A HA 0.846 5.182 4.320 0.028 0.000 0.294 81 A C -0.892 176.660 177.584 -0.053 0.000 1.091 81 A CA -0.549 51.458 52.037 -0.050 0.000 0.704 81 A CB 1.928 20.920 19.000 -0.014 0.000 1.300 81 A HN 0.590 nan 8.150 nan 0.000 0.406 82 T N 1.686 116.301 114.554 0.103 0.000 2.770 82 T HA 0.501 4.867 4.350 0.028 0.000 0.283 82 T C -0.848 174.122 174.700 0.450 0.000 0.988 82 T CA 0.185 62.391 62.100 0.176 0.000 0.957 82 T CB -0.057 68.903 68.868 0.154 0.000 0.930 82 T HN 0.358 nan 8.240 nan 0.000 0.443 83 F N 2.886 122.950 119.950 0.189 0.000 2.371 83 F HA 0.385 4.928 4.527 0.026 0.000 0.363 83 F C 0.322 176.351 175.800 0.381 0.000 1.122 83 F CA -1.094 57.066 58.000 0.266 0.000 1.129 83 F CB 1.051 40.155 39.000 0.173 0.000 1.173 83 F HN 0.165 nan 8.300 nan 0.000 0.489 84 V N 5.660 125.883 119.914 0.514 0.000 2.465 84 V HA 0.191 4.328 4.120 0.028 0.000 0.279 84 V C -2.041 174.298 176.094 0.407 0.000 1.045 84 V CA -2.182 60.353 62.300 0.392 0.000 0.938 84 V CB 1.146 33.109 31.823 0.234 0.000 0.986 84 V HN 0.513 nan 8.190 nan 0.000 0.467 85 P HA 0.073 nan 4.420 nan 0.000 0.263 85 P C 0.419 177.665 177.300 -0.091 0.000 1.175 85 P CA 0.721 63.804 63.100 -0.029 0.000 0.761 85 P CB 0.531 32.228 31.700 -0.006 0.000 0.794 86 G N 0.926 109.570 108.800 -0.260 0.000 2.849 86 G HA2 0.213 4.190 3.960 0.028 0.000 0.174 86 G HA3 0.213 4.190 3.960 0.028 0.000 0.174 86 G C 1.004 175.821 174.900 -0.139 0.000 1.370 86 G CA -0.050 44.958 45.100 -0.154 0.000 1.040 86 G HN 0.428 nan 8.290 nan 0.000 0.582 87 S N -1.156 114.472 115.700 -0.120 0.000 2.481 87 S HA 0.096 4.582 4.470 0.028 0.000 0.231 87 S C 0.741 175.275 174.600 -0.109 0.000 0.996 87 S CA 0.690 58.834 58.200 -0.094 0.000 0.942 87 S CB -0.167 62.988 63.200 -0.075 0.000 0.768 87 S HN 0.567 nan 8.310 nan 0.000 0.520 88 Q N 0.395 120.099 119.800 -0.161 0.000 2.416 88 Q HA 0.454 4.811 4.340 0.028 0.000 0.281 88 Q C -3.305 172.557 176.000 -0.229 0.000 1.067 88 Q CA -2.612 53.099 55.803 -0.154 0.000 0.809 88 Q CB 1.463 30.119 28.738 -0.137 0.000 1.418 88 Q HN -0.008 nan 8.270 nan 0.000 0.411 89 P HA 0.073 nan 4.420 nan 0.000 0.266 89 P C 0.432 177.552 177.300 -0.301 0.000 1.215 89 P CA 1.047 64.076 63.100 -0.119 0.000 0.763 89 P CB 0.318 32.063 31.700 0.075 0.000 0.806 90 G N 2.111 110.443 108.800 -0.779 0.000 2.211 90 G HA2 -0.175 3.802 3.960 0.028 0.000 0.201 90 G HA3 -0.175 3.802 3.960 0.028 0.000 0.201 90 G C 0.015 174.445 174.900 -0.783 0.000 0.997 90 G CA -0.365 43.987 45.100 -1.247 0.000 0.652 90 G HN 0.570 nan 8.290 nan 0.000 0.500 91 E N -0.383 119.335 120.200 -0.802 0.000 2.207 91 E HA 0.774 5.141 4.350 0.028 0.000 0.270 91 E C -0.990 175.110 176.600 -0.833 0.000 0.927 91 E CA -0.904 55.183 56.400 -0.522 0.000 0.799 91 E CB 1.167 30.677 29.700 -0.316 0.000 1.172 91 E HN 0.091 nan 8.360 nan 0.000 0.404 92 F N -0.059 119.831 119.950 -0.100 0.000 2.662 92 F HA 0.378 4.920 4.527 0.026 0.000 0.312 92 F C -0.095 175.660 175.800 -0.074 0.000 1.113 92 F CA -0.742 57.236 58.000 -0.036 0.000 0.951 92 F CB 2.097 41.121 39.000 0.040 0.000 1.344 92 F HN 0.387 nan 8.300 nan 0.000 0.462 93 T N -0.429 114.232 114.554 0.179 0.000 2.924 93 T HA 0.576 4.943 4.350 0.028 0.000 0.291 93 T C -1.334 173.443 174.700 0.128 0.000 1.045 93 T CA -0.867 61.305 62.100 0.119 0.000 1.015 93 T CB 1.812 70.741 68.868 0.102 0.000 1.103 93 T HN 0.597 nan 8.240 nan 0.000 0.496 94 L N 2.839 124.137 121.223 0.124 0.000 2.363 94 L HA 0.514 4.871 4.340 0.028 0.000 0.286 94 L C 1.020 177.967 176.870 0.129 0.000 1.106 94 L CA 1.796 56.696 54.840 0.100 0.000 0.859 94 L CB -0.712 41.301 42.059 -0.076 0.000 1.223 94 L HN 1.375 nan 8.230 nan 0.000 0.446 98 K N 2.845 123.285 120.400 0.066 0.000 2.174 98 K HA 0.520 4.857 4.320 0.028 0.000 0.275 98 K C 0.482 177.127 176.600 0.074 0.000 1.015 98 K CA -0.437 55.889 56.287 0.065 0.000 0.933 98 K CB 1.711 34.249 32.500 0.062 0.000 1.025 98 K HN 0.677 nan 8.250 nan 0.000 0.463 99 S N 3.450 119.191 115.700 0.068 0.000 2.567 99 S HA 0.083 4.569 4.470 0.028 0.000 0.262 99 S C -0.003 174.662 174.600 0.108 0.000 1.237 99 S CA -0.852 57.400 58.200 0.087 0.000 1.093 99 S CB -0.370 62.869 63.200 0.066 0.000 1.095 99 S HN 0.610 nan 8.310 nan 0.000 0.489 106 Y N 3.164 123.453 120.300 -0.018 0.000 2.402 106 Y HA 0.717 5.283 4.550 0.027 0.000 0.332 106 Y C -0.775 175.098 175.900 -0.046 0.000 0.960 106 Y CA -0.908 57.171 58.100 -0.035 0.000 1.228 106 Y CB 0.930 39.400 38.460 0.016 0.000 1.120 106 Y HN 0.584 nan 8.280 nan 0.000 0.491 107 L N 6.366 127.529 121.223 -0.100 0.000 2.331 107 L HA 0.812 5.169 4.340 0.028 0.000 0.275 107 L C -1.434 175.391 176.870 -0.076 0.000 1.022 107 L CA -0.674 54.144 54.840 -0.037 0.000 0.812 107 L CB 1.692 43.727 42.059 -0.040 0.000 1.257 107 L HN 0.380 nan 8.230 nan 0.000 0.435 108 V N 4.529 124.418 119.914 -0.041 0.000 2.588 108 V HA 0.654 4.791 4.120 0.028 0.000 0.304 108 V C -0.678 175.376 176.094 -0.065 0.000 1.042 108 V CA -0.707 61.507 62.300 -0.144 0.000 0.877 108 V CB 1.759 33.454 31.823 -0.212 0.000 0.996 108 V HN 0.801 nan 8.190 nan 0.000 0.425 109 R N 3.439 123.869 120.500 -0.116 0.000 2.502 109 R HA 0.645 5.001 4.340 0.028 0.000 0.298 109 R C -1.665 174.539 176.300 -0.160 0.000 1.018 109 R CA -0.401 55.647 56.100 -0.086 0.000 0.899 109 R CB 1.924 32.229 30.300 0.009 0.000 1.181 109 R HN 0.495 nan 8.270 nan 0.000 0.444 110 V N 6.332 126.088 119.914 -0.263 0.000 2.415 110 V HA 0.039 4.176 4.120 0.028 0.000 0.267 110 V C 1.054 177.013 176.094 -0.225 0.000 1.042 110 V CA -0.057 62.045 62.300 -0.329 0.000 1.000 110 V CB 1.116 32.586 31.823 -0.590 0.000 1.015 110 V HN 0.778 nan 8.190 nan 0.000 0.478 111 V N 3.629 123.447 119.914 -0.160 0.000 2.379 111 V HA 0.071 4.208 4.120 0.028 0.000 0.243 111 V C 0.932 176.932 176.094 -0.157 0.000 1.035 111 V CA 1.456 63.663 62.300 -0.156 0.000 1.035 111 V CB 0.421 32.132 31.823 -0.188 0.000 0.673 111 V HN 0.808 nan 8.190 nan 0.000 0.457 112 S N -1.514 114.106 115.700 -0.133 0.000 2.548 112 S HA 0.563 5.050 4.470 0.028 0.000 0.278 112 S C -0.899 173.610 174.600 -0.151 0.000 1.150 112 S CA 0.018 58.172 58.200 -0.076 0.000 0.907 112 S CB 1.974 65.179 63.200 0.007 0.000 1.108 112 S HN 0.398 nan 8.310 nan 0.000 0.459 113 T N 1.710 116.067 114.554 -0.330 0.000 2.957 113 T HA 0.442 4.809 4.350 0.028 0.000 0.336 113 T C -1.329 172.956 174.700 -0.690 0.000 1.462 113 T CA -0.368 61.283 62.100 -0.747 0.000 1.073 113 T CB 1.331 69.871 68.868 -0.546 0.000 1.319 113 T HN 0.712 nan 8.240 nan 0.000 0.485 114 D N 1.729 121.729 120.400 -0.667 0.000 2.395 114 D HA 0.154 4.811 4.640 0.028 0.000 0.213 114 D C 0.668 176.971 176.300 0.005 0.000 1.110 114 D CA -0.141 53.743 54.000 -0.194 0.000 0.835 114 D CB -0.400 40.453 40.800 0.089 0.000 0.965 114 D HN 0.651 nan 8.370 nan 0.000 0.505 115 Y N 0.544 120.929 120.300 0.142 0.000 4.522 115 Y HA -0.372 4.193 4.550 0.025 0.000 0.299 115 Y C 1.055 177.034 175.900 0.133 0.000 1.035 115 Y CA 1.491 59.749 58.100 0.263 0.000 2.036 115 Y CB -2.226 36.312 38.460 0.131 0.000 1.132 115 Y HN 0.517 nan 8.280 nan 0.000 0.471 116 N N -0.847 117.985 118.700 0.219 0.000 2.143 116 N HA 0.141 4.898 4.740 0.028 0.000 0.222 116 N C 1.222 176.784 175.510 0.087 0.000 1.264 116 N CA 0.576 53.674 53.050 0.079 0.000 0.897 116 N CB 0.717 39.254 38.487 0.082 0.000 1.092 116 N HN 0.636 nan 8.380 nan 0.000 0.516 117 Q N 0.071 119.992 119.800 0.202 0.000 2.534 117 Q HA 0.106 4.462 4.340 0.028 0.000 0.207 117 Q C -0.763 175.524 176.000 0.477 0.000 0.735 117 Q CA -0.084 55.888 55.803 0.283 0.000 0.904 117 Q CB 0.694 29.621 28.738 0.315 0.000 1.294 117 Q HN 0.362 nan 8.270 nan 0.000 0.553 118 Y N -1.379 119.163 120.300 0.403 0.000 2.615 118 Y HA 0.858 5.418 4.550 0.017 0.000 0.341 118 Y C -1.617 174.374 175.900 0.151 0.000 1.089 118 Y CA -0.948 57.363 58.100 0.352 0.000 1.049 118 Y CB 1.506 40.063 38.460 0.161 0.000 1.296 118 Y HN 0.022 nan 8.280 nan 0.000 0.470 119 A N 1.614 124.271 122.820 -0.271 0.000 2.488 119 A HA 0.665 5.001 4.320 0.028 0.000 0.295 119 A C -2.163 175.367 177.584 -0.090 0.000 1.045 119 A CA -0.705 51.079 52.037 -0.421 0.000 0.703 119 A CB 1.339 19.875 19.000 -0.774 0.000 1.271 119 A HN 0.753 nan 8.150 nan 0.000 0.400 120 V N 2.521 122.426 119.914 -0.014 0.000 2.398 120 V HA 0.616 4.753 4.120 0.028 0.000 0.286 120 V C -0.389 175.681 176.094 -0.039 0.000 1.026 120 V CA -0.359 61.961 62.300 0.033 0.000 0.868 120 V CB 1.459 33.331 31.823 0.082 0.000 0.982 120 V HN 0.721 nan 8.190 nan 0.000 0.443 121 V N 5.361 125.256 119.914 -0.032 0.000 2.638 121 V HA 0.469 4.606 4.120 0.028 0.000 0.306 121 V C -0.809 175.234 176.094 -0.085 0.000 1.052 121 V CA -0.701 61.525 62.300 -0.124 0.000 0.885 121 V CB 1.963 33.678 31.823 -0.180 0.000 0.999 121 V HN 0.714 nan 8.190 nan 0.000 0.424 122 F N 5.052 124.818 119.950 -0.307 0.000 2.421 122 F HA 0.821 5.365 4.527 0.028 0.000 0.337 122 F C -1.140 174.375 175.800 -0.474 0.000 1.105 122 F CA -0.580 57.319 58.000 -0.167 0.000 1.049 122 F CB 1.040 40.038 39.000 -0.004 0.000 1.139 122 F HN 0.361 nan 8.300 nan 0.000 0.479 123 F N 4.736 124.254 119.950 -0.720 0.000 2.540 123 F HA 0.510 5.054 4.527 0.029 0.000 0.317 123 F C -0.571 174.540 175.800 -1.148 0.000 1.104 123 F CA -0.934 56.661 58.000 -0.674 0.000 0.913 123 F CB 2.129 40.980 39.000 -0.249 0.000 1.170 123 F HN 0.352 nan 8.300 nan 0.000 0.450 124 K N 3.365 123.248 120.400 -0.863 0.000 2.581 124 K HA 0.578 4.914 4.320 0.028 0.000 0.249 124 K C -2.286 173.801 176.600 -0.855 0.000 0.966 124 K CA -0.755 55.058 56.287 -0.791 0.000 0.811 124 K CB 1.832 34.103 32.500 -0.381 0.000 1.223 124 K HN 0.642 nan 8.250 nan 0.000 0.438 125 L N 4.035 124.679 121.223 -0.964 0.000 2.295 125 L HA 0.590 4.947 4.340 0.028 0.000 0.281 125 L C -1.093 175.617 176.870 -0.267 0.000 1.018 125 L CA -0.119 54.361 54.840 -0.602 0.000 0.841 125 L CB 1.253 43.015 42.059 -0.495 0.000 1.218 125 L HN 0.689 nan 8.230 nan 0.000 0.424 126 A N 4.663 127.396 122.820 -0.145 0.000 2.260 126 A HA 0.662 4.999 4.320 0.028 0.000 0.312 126 A C 0.174 177.750 177.584 -0.013 0.000 1.321 126 A CA -0.202 51.793 52.037 -0.070 0.000 0.928 126 A CB -0.199 18.761 19.000 -0.066 0.000 1.158 126 A HN 0.883 nan 8.150 nan 0.000 0.542 131 E N 0.581 120.909 120.200 0.213 0.000 2.419 131 E HA 0.728 5.095 4.350 0.028 0.000 0.285 131 E C -0.893 175.909 176.600 0.336 0.000 1.079 131 E CA -0.737 55.782 56.400 0.197 0.000 0.864 131 E CB 1.200 30.952 29.700 0.088 0.000 1.216 131 E HN 1.982 nan 8.360 nan 0.000 0.428 132 F N -0.382 119.582 119.950 0.024 0.000 3.032 132 F HA 0.731 5.274 4.527 0.027 0.000 0.331 132 F C -2.384 173.461 175.800 0.075 0.000 1.125 132 F CA -1.510 56.518 58.000 0.048 0.000 0.873 132 F CB 0.615 39.601 39.000 -0.024 0.000 1.374 132 F HN 0.577 nan 8.300 nan 0.000 0.452 133 F N 0.440 120.286 119.950 -0.174 0.000 2.601 133 F HA 1.042 5.585 4.527 0.026 0.000 0.309 133 F C -1.059 174.735 175.800 -0.010 0.000 1.089 133 F CA -1.141 56.627 58.000 -0.388 0.000 0.940 133 F CB 1.535 40.361 39.000 -0.290 0.000 1.273 133 F HN 1.248 nan 8.300 nan 0.000 0.450 134 A N 2.966 125.701 122.820 -0.142 0.000 2.594 134 A HA 0.903 5.240 4.320 0.028 0.000 0.291 134 A C -1.743 175.946 177.584 0.174 0.000 1.105 134 A CA -0.915 51.118 52.037 -0.007 0.000 0.694 134 A CB 1.601 20.725 19.000 0.206 0.000 1.291 134 A HN 0.870 nan 8.150 nan 0.000 0.410 135 I N 0.876 121.602 120.570 0.260 0.000 2.619 135 I HA 0.571 4.758 4.170 0.028 0.000 0.292 135 I C -0.140 176.249 176.117 0.453 0.000 1.100 135 I CA -0.573 60.989 61.300 0.438 0.000 1.043 135 I CB 2.747 41.044 38.000 0.495 0.000 1.239 135 I HN 0.807 nan 8.210 nan 0.000 0.420 136 T N 2.953 117.693 114.554 0.310 0.000 2.916 136 T HA 0.722 5.089 4.350 0.028 0.000 0.292 136 T C -0.752 173.774 174.700 -0.290 0.000 1.055 136 T CA -0.751 61.318 62.100 -0.052 0.000 1.009 136 T CB 2.560 71.238 68.868 -0.318 0.000 1.118 136 T HN 0.544 nan 8.240 nan 0.000 0.497 137 I N 2.213 122.413 120.570 -0.617 0.000 2.410 137 I HA 0.504 4.690 4.170 0.028 0.000 0.286 137 I C -1.512 174.485 176.117 -0.199 0.000 1.009 137 I CA -1.112 59.920 61.300 -0.446 0.000 1.111 137 I CB 0.709 38.316 38.000 -0.655 0.000 1.262 137 I HN 0.657 nan 8.210 nan 0.000 0.443 138 Y N 5.189 125.446 120.300 -0.071 0.000 2.354 138 Y HA 0.724 5.290 4.550 0.026 0.000 0.322 138 Y C 0.847 176.906 175.900 0.263 0.000 1.253 138 Y CA -0.731 57.388 58.100 0.031 0.000 1.272 138 Y CB 1.727 40.052 38.460 -0.224 0.000 1.255 138 Y HN 0.541 nan 8.280 nan 0.000 0.500 139 G N 1.172 110.346 108.800 0.625 0.000 2.571 139 G HA2 0.383 4.360 3.960 0.028 0.000 0.304 139 G HA3 0.383 4.360 3.960 0.028 0.000 0.304 139 G C 0.071 175.300 174.900 0.549 0.000 1.314 139 G CA -0.794 44.639 45.100 0.556 0.000 0.975 139 G HN 0.432 nan 8.290 nan 0.000 0.485 140 R N -0.395 120.289 120.500 0.307 0.000 2.189 140 R HA 0.041 4.398 4.340 0.028 0.000 0.218 140 R C 1.509 177.942 176.300 0.221 0.000 1.074 140 R CA 1.129 57.241 56.100 0.021 0.000 0.991 140 R CB -0.398 29.818 30.300 -0.140 0.000 0.883 140 R HN 0.721 nan 8.270 nan 0.000 0.457 141 T N -3.327 111.349 114.554 0.203 0.000 2.883 141 T HA 0.357 4.724 4.350 0.028 0.000 0.284 141 T C 0.638 175.273 174.700 -0.108 0.000 1.041 141 T CA -0.857 61.249 62.100 0.011 0.000 1.007 141 T CB 1.975 70.827 68.868 -0.027 0.000 1.220 141 T HN -0.135 nan 8.240 nan 0.000 0.552 142 K N 0.247 120.420 120.400 -0.379 0.000 2.525 142 K HA 0.183 4.520 4.320 0.028 0.000 0.192 142 K C 0.324 176.875 176.600 -0.082 0.000 1.029 142 K CA 0.515 56.617 56.287 -0.308 0.000 1.029 142 K CB 0.101 32.366 32.500 -0.391 0.000 0.814 142 K HN 0.561 nan 8.250 nan 0.000 0.503 143 E N 0.570 120.749 120.200 -0.035 0.000 2.367 143 E HA 0.476 4.843 4.350 0.028 0.000 0.273 143 E C -0.965 175.660 176.600 0.042 0.000 0.903 143 E CA -0.727 55.674 56.400 0.002 0.000 0.764 143 E CB 2.451 32.138 29.700 -0.021 0.000 1.252 143 E HN -0.078 nan 8.360 nan 0.000 0.446 144 L N 0.671 121.917 121.223 0.038 0.000 2.415 144 L HA 0.593 4.950 4.340 0.028 0.000 0.256 144 L C -0.462 176.415 176.870 0.011 0.000 1.010 144 L CA -1.132 53.740 54.840 0.054 0.000 0.826 144 L CB 2.068 44.179 42.059 0.087 0.000 1.405 144 L HN 0.660 nan 8.230 nan 0.000 0.410 145 A N 0.645 123.473 122.820 0.012 0.000 2.511 145 A HA 0.135 4.472 4.320 0.028 0.000 0.242 145 A C 1.308 178.875 177.584 -0.029 0.000 1.069 145 A CA 0.705 52.736 52.037 -0.010 0.000 0.763 145 A CB 0.688 19.685 19.000 -0.005 0.000 1.001 145 A HN 0.852 nan 8.150 nan 0.000 0.498 146 S N 1.078 116.754 115.700 -0.041 0.000 2.387 146 S HA -0.203 4.283 4.470 0.028 0.000 0.230 146 S C 1.606 176.186 174.600 -0.033 0.000 1.035 146 S CA 2.197 60.364 58.200 -0.056 0.000 1.014 146 S CB -0.440 62.729 63.200 -0.052 0.000 0.836 146 S HN 0.795 nan 8.310 nan 0.000 0.466 147 E N 0.321 120.506 120.200 -0.025 0.000 2.110 147 E HA -0.082 4.285 4.350 0.028 0.000 0.193 147 E C 2.109 178.696 176.600 -0.022 0.000 0.988 147 E CA 1.247 57.636 56.400 -0.018 0.000 0.804 147 E CB -0.208 29.479 29.700 -0.022 0.000 0.745 147 E HN 0.518 nan 8.360 nan 0.000 0.458 148 L N 0.843 122.037 121.223 -0.047 0.000 2.027 148 L HA -0.172 4.185 4.340 0.028 0.000 0.206 148 L C 2.353 179.250 176.870 0.044 0.000 1.074 148 L CA 1.214 56.004 54.840 -0.085 0.000 0.745 148 L CB -0.308 41.659 42.059 -0.154 0.000 0.898 148 L HN 0.024 nan 8.230 nan 0.000 0.433 149 K N 0.155 120.596 120.400 0.069 0.000 2.097 149 K HA -0.185 4.152 4.320 0.028 0.000 0.206 149 K C 1.957 178.724 176.600 0.278 0.000 1.049 149 K CA 1.408 57.816 56.287 0.201 0.000 0.933 149 K CB -0.109 32.369 32.500 -0.037 0.000 0.717 149 K HN 0.380 nan 8.250 nan 0.000 0.442 150 E N 0.736 121.012 120.200 0.128 0.000 2.106 150 E HA -0.138 4.229 4.350 0.028 0.000 0.192 150 E C 1.657 178.342 176.600 0.142 0.000 0.984 150 E CA 0.943 57.415 56.400 0.120 0.000 0.806 150 E CB -0.126 29.606 29.700 0.052 0.000 0.750 150 E HN 0.368 nan 8.360 nan 0.000 0.458 151 N N 0.050 118.826 118.700 0.127 0.000 2.244 151 N HA -0.130 4.627 4.740 0.028 0.000 0.183 151 N C 1.680 177.321 175.510 0.218 0.000 1.016 151 N CA 0.482 53.605 53.050 0.121 0.000 0.866 151 N CB -0.101 38.414 38.487 0.047 0.000 0.980 151 N HN 0.101 nan 8.380 nan 0.000 0.430 152 F N 1.697 121.730 119.950 0.138 0.000 2.206 152 F HA 0.004 4.545 4.527 0.024 0.000 0.298 152 F C 1.922 177.869 175.800 0.245 0.000 1.090 152 F CA 0.871 59.001 58.000 0.216 0.000 1.323 152 F CB 0.017 39.151 39.000 0.224 0.000 1.028 152 F HN -0.081 nan 8.300 nan 0.000 0.492 153 I N 0.444 121.091 120.570 0.128 0.000 2.252 153 I HA -0.255 3.932 4.170 0.028 0.000 0.245 153 I C 2.433 178.533 176.117 -0.028 0.000 1.102 153 I CA 1.194 62.496 61.300 0.004 0.000 1.385 153 I CB -0.451 37.649 38.000 0.168 0.000 1.064 153 I HN 0.071 nan 8.210 nan 0.000 0.414 154 R N -0.009 120.522 120.500 0.051 0.000 2.096 154 R HA -0.186 4.171 4.340 0.028 0.000 0.235 154 R C 2.337 178.672 176.300 0.058 0.000 1.127 154 R CA 1.557 57.687 56.100 0.050 0.000 0.968 154 R CB -0.539 29.805 30.300 0.075 0.000 0.861 154 R HN 0.269 nan 8.270 nan 0.000 0.440 155 F N 1.662 121.573 119.950 -0.066 0.000 2.146 155 F HA -0.111 4.437 4.527 0.035 0.000 0.298 155 F C 2.176 177.915 175.800 -0.103 0.000 1.096 155 F CA 1.224 59.186 58.000 -0.063 0.000 1.275 155 F CB -0.265 38.722 39.000 -0.022 0.000 1.008 155 F HN -0.167 nan 8.300 nan 0.000 0.480 156 S N 0.700 116.211 115.700 -0.314 0.000 2.348 156 S HA -0.212 4.274 4.470 0.028 0.000 0.221 156 S C 1.948 176.393 174.600 -0.257 0.000 1.033 156 S CA 1.638 59.597 58.200 -0.401 0.000 1.010 156 S CB -0.350 62.566 63.200 -0.472 0.000 0.891 156 S HN 0.375 nan 8.310 nan 0.000 0.442 157 K N 1.416 121.717 120.400 -0.165 0.000 2.044 157 K HA -0.120 4.216 4.320 0.028 0.000 0.210 157 K C 2.501 179.033 176.600 -0.112 0.000 1.049 157 K CA 1.617 57.845 56.287 -0.098 0.000 0.927 157 K CB -0.440 32.030 32.500 -0.050 0.000 0.713 157 K HN 0.479 nan 8.250 nan 0.000 0.443 158 S N 0.738 116.357 115.700 -0.136 0.000 2.465 158 S HA -0.119 4.367 4.470 0.028 0.000 0.241 158 S C 1.536 176.018 174.600 -0.198 0.000 1.000 158 S CA 0.939 59.058 58.200 -0.135 0.000 0.964 158 S CB -0.071 63.072 63.200 -0.097 0.000 0.763 158 S HN 0.127 nan 8.310 nan 0.000 0.512 159 L N 1.073 122.139 121.223 -0.261 0.000 2.628 159 L HA 0.464 4.821 4.340 0.028 0.000 0.229 159 L C 1.645 178.471 176.870 -0.075 0.000 1.137 159 L CA 0.774 55.481 54.840 -0.222 0.000 0.909 159 L CB -0.045 41.856 42.059 -0.263 0.000 1.137 159 L HN 0.551 nan 8.230 nan 0.000 0.470 160 G N -0.474 108.285 108.800 -0.068 0.000 2.141 160 G HA2 -0.232 3.745 3.960 0.028 0.000 0.231 160 G HA3 -0.232 3.745 3.960 0.028 0.000 0.231 160 G C 0.162 175.052 174.900 -0.017 0.000 0.984 160 G CA -0.127 44.955 45.100 -0.030 0.000 0.660 160 G HN 0.196 nan 8.290 nan 0.000 0.525 161 L N 2.529 123.732 121.223 -0.033 0.000 2.265 161 L HA 0.430 4.786 4.340 0.028 0.000 0.289 161 L C -1.432 175.424 176.870 -0.023 0.000 1.033 161 L CA -2.150 52.648 54.840 -0.071 0.000 0.814 161 L CB 1.521 43.523 42.059 -0.095 0.000 1.203 161 L HN -0.009 nan 8.230 nan 0.000 0.423 162 P HA 0.087 nan 4.420 nan 0.000 0.274 162 P C 0.134 177.493 177.300 0.099 0.000 1.256 162 P CA -0.376 62.771 63.100 0.079 0.000 0.795 162 P CB 1.121 32.892 31.700 0.119 0.000 1.038 163 E N 0.403 120.644 120.200 0.068 0.000 2.209 163 E HA -0.177 4.189 4.350 0.028 0.000 0.196 163 E C 1.482 178.110 176.600 0.046 0.000 0.993 163 E CA 1.053 57.491 56.400 0.063 0.000 0.819 163 E CB -0.257 29.484 29.700 0.068 0.000 0.745 163 E HN 0.536 nan 8.360 nan 0.000 0.477 164 N N 0.211 118.923 118.700 0.020 0.000 2.571 164 N HA -0.138 4.618 4.740 0.028 0.000 0.189 164 N C 0.443 175.823 175.510 -0.216 0.000 1.154 164 N CA 0.776 53.779 53.050 -0.079 0.000 0.907 164 N CB -0.186 38.234 38.487 -0.112 0.000 0.977 164 N HN 0.287 nan 8.380 nan 0.000 0.449 165 H N -0.236 118.814 119.070 -0.033 0.000 2.505 165 H HA 0.466 5.039 4.556 0.027 0.000 0.286 165 H C -0.284 174.994 175.328 -0.083 0.000 1.072 165 H CA -0.173 55.837 56.048 -0.063 0.000 1.141 165 H CB 0.378 30.092 29.762 -0.079 0.000 1.550 165 H HN 0.159 nan 8.280 nan 0.000 0.547 166 I N 1.432 121.997 120.570 -0.009 0.000 2.466 166 I HA 0.341 4.528 4.170 0.028 0.000 0.289 166 I C -0.681 175.367 176.117 -0.114 0.000 1.026 166 I CA -1.292 59.967 61.300 -0.068 0.000 1.078 166 I CB 2.248 40.210 38.000 -0.063 0.000 1.249 166 I HN -0.150 nan 8.210 nan 0.000 0.429 167 V N 1.946 121.735 119.914 -0.208 0.000 2.914 167 V HA 0.626 4.763 4.120 0.028 0.000 0.314 167 V C -1.276 174.574 176.094 -0.406 0.000 1.084 167 V CA -0.774 61.425 62.300 -0.169 0.000 0.963 167 V CB 2.244 34.044 31.823 -0.038 0.000 1.025 167 V HN 0.503 nan 8.190 nan 0.000 0.432 168 F N 2.187 122.193 119.950 0.092 0.000 2.434 168 F HA 0.625 5.168 4.527 0.026 0.000 0.367 168 F C -2.265 173.570 175.800 0.058 0.000 1.093 168 F CA -2.013 56.030 58.000 0.072 0.000 1.085 168 F CB 1.539 40.578 39.000 0.066 0.000 1.322 168 F HN 0.356 nan 8.300 nan 0.000 0.452 169 P HA -0.053 nan 4.420 nan 0.000 0.263 169 P C -0.395 176.981 177.300 0.127 0.000 1.175 169 P CA 0.012 63.191 63.100 0.132 0.000 0.761 169 P CB 0.546 32.323 31.700 0.127 0.000 0.794 170 V N 6.616 126.591 119.914 0.101 0.000 2.508 170 V HA 0.117 4.254 4.120 0.028 0.000 0.281 170 V C -1.872 174.256 176.094 0.057 0.000 1.041 170 V CA -1.364 60.980 62.300 0.073 0.000 1.016 170 V CB 0.410 32.267 31.823 0.056 0.000 0.984 170 V HN 0.556 nan 8.190 nan 0.000 0.478 171 P HA 0.218 nan 4.420 nan 0.000 0.267 171 P C -0.378 176.926 177.300 0.005 0.000 1.209 171 P CA 0.331 63.433 63.100 0.003 0.000 0.763 171 P CB 0.324 32.005 31.700 -0.032 0.000 0.816 172 I N -0.587 119.991 120.570 0.013 0.000 3.108 172 I HA 0.546 4.733 4.170 0.028 0.000 0.312 172 I C 0.027 176.151 176.117 0.011 0.000 1.095 172 I CA -0.769 60.541 61.300 0.017 0.000 1.000 172 I CB 2.286 40.306 38.000 0.033 0.000 1.229 172 I HN -0.007 nan 8.210 nan 0.000 0.454 173 D N 0.298 120.706 120.400 0.013 0.000 2.422 173 D HA 0.080 4.736 4.640 0.028 0.000 0.218 173 D C 0.187 176.505 176.300 0.031 0.000 1.047 173 D CA 0.554 54.563 54.000 0.015 0.000 0.885 173 D CB 0.399 41.202 40.800 0.005 0.000 1.035 173 D HN 0.567 nan 8.370 nan 0.000 0.502 174 Q N -0.159 119.659 119.800 0.030 0.000 2.352 174 Q HA 0.176 4.533 4.340 0.028 0.000 0.260 174 Q C 0.779 176.805 176.000 0.043 0.000 0.976 174 Q CA -0.096 55.728 55.803 0.035 0.000 0.881 174 Q CB 1.547 30.302 28.738 0.027 0.000 1.235 174 Q HN 0.188 nan 8.270 nan 0.000 0.419 175 c N -0.134 118.496 118.600 0.050 0.000 5.816 175 c HA -0.257 4.330 4.570 0.028 0.000 0.323 175 c C 1.660 175.772 174.090 0.037 0.000 2.386 175 c CA 1.192 57.551 56.329 0.050 0.000 2.153 175 c CB -2.535 39.986 42.510 0.018 0.000 3.164 175 c HN 0.972 nan 8.230 nan 0.000 0.303 176 I N -1.762 118.849 120.570 0.068 0.000 3.783 176 I HA 0.196 4.382 4.170 0.028 0.000 0.310 176 I C 1.074 177.281 176.117 0.150 0.000 1.274 176 I CA 1.103 62.461 61.300 0.097 0.000 1.294 176 I CB -0.438 37.677 38.000 0.192 0.000 1.051 176 I HN 0.165 nan 8.210 nan 0.000 0.435 177 D N 2.480 122.963 120.400 0.138 0.000 2.325 177 D HA 0.232 4.889 4.640 0.028 0.000 0.225 177 D C 1.261 177.607 176.300 0.076 0.000 1.096 177 D CA 0.933 55.016 54.000 0.138 0.000 0.844 177 D CB 0.397 41.258 40.800 0.102 0.000 0.925 177 D HN 0.538 nan 8.370 nan 0.000 0.513 178 G N 0.000 108.841 108.800 0.069 0.000 5.446 178 G HA2 0.000 3.977 3.960 0.028 0.000 0.244 178 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 178 G CA 0.000 45.145 45.100 0.074 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925