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 3by0_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEXXSY NVTSVLFXKK KcDYAIATFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR 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 0.000 174.601 174.600 0.001 0.000 1.055 5 S CA 0.000 58.211 58.200 0.019 0.000 1.107 5 S CB 0.000 63.215 63.200 0.025 0.000 0.593 6 D N 3.199 123.601 120.400 0.003 0.000 2.391 6 D HA 0.595 5.236 4.640 0.000 0.000 0.245 6 D C -0.615 175.672 176.300 -0.021 0.000 1.069 6 D CA -0.120 53.874 54.000 -0.011 0.000 0.831 6 D CB 1.626 42.426 40.800 0.000 0.000 1.204 6 D HN 0.499 nan 8.370 nan 0.000 0.503 7 L N 2.399 123.590 121.223 -0.052 0.000 2.362 7 L HA 0.512 4.852 4.340 0.000 0.000 0.275 7 L C 0.121 176.963 176.870 -0.047 0.000 0.998 7 L CA -0.956 53.839 54.840 -0.075 0.000 0.820 7 L CB 2.038 43.997 42.059 -0.166 0.000 1.270 7 L HN 0.209 nan 8.230 nan 0.000 0.415 8 I N 4.435 124.979 120.570 -0.043 0.000 2.587 8 I HA 0.062 4.232 4.170 0.000 0.000 0.284 8 I C -1.811 174.375 176.117 0.115 0.000 1.134 8 I CA -1.314 59.987 61.300 0.002 0.000 1.410 8 I CB 0.342 38.312 38.000 -0.051 0.000 1.392 8 I HN 0.289 nan 8.210 nan 0.000 0.545 9 P HA -0.002 nan 4.420 nan 0.000 0.266 9 P C -0.645 176.581 177.300 -0.125 0.000 1.193 9 P CA -0.194 62.891 63.100 -0.025 0.000 0.770 9 P CB 0.515 32.175 31.700 -0.068 0.000 0.836 10 A N 4.549 127.228 122.820 -0.235 0.000 2.409 10 A HA 0.443 4.763 4.320 0.000 0.000 0.262 10 A C -1.857 175.441 177.584 -0.477 0.000 1.113 10 A CA -1.134 50.533 52.037 -0.617 0.000 0.790 10 A CB -0.860 17.963 19.000 -0.294 0.000 1.046 10 A HN 0.422 nan 8.150 nan 0.000 0.496 11 P HA 0.275 nan 4.420 nan 0.000 0.272 11 P C -2.582 174.532 177.300 -0.310 0.000 1.223 11 P CA -0.995 61.865 63.100 -0.401 0.000 0.784 11 P CB -0.143 31.282 31.700 -0.458 0.000 0.923 12 P HA 0.088 nan 4.420 nan 0.000 0.269 12 P C 0.884 178.060 177.300 -0.208 0.000 1.215 12 P CA -0.301 62.691 63.100 -0.179 0.000 0.780 12 P CB 0.656 32.273 31.700 -0.138 0.000 0.898 13 L N 1.774 122.902 121.223 -0.159 0.000 2.191 13 L HA -0.178 4.162 4.340 0.000 0.000 0.212 13 L C 2.623 179.404 176.870 -0.149 0.000 1.103 13 L CA 2.220 56.963 54.840 -0.161 0.000 0.769 13 L CB -1.368 40.633 42.059 -0.097 0.000 0.908 13 L HN 0.472 nan 8.230 nan 0.000 0.438 14 S N -1.294 114.333 115.700 -0.122 0.000 2.402 14 S HA -0.171 4.299 4.470 0.000 0.000 0.229 14 S C 1.881 176.419 174.600 -0.103 0.000 1.021 14 S CA 0.749 58.891 58.200 -0.097 0.000 0.974 14 S CB -0.349 62.803 63.200 -0.079 0.000 0.800 14 S HN 0.420 nan 8.310 nan 0.000 0.484 15 K N 0.770 121.088 120.400 -0.137 0.000 2.459 15 K HA 0.217 4.537 4.320 0.000 0.000 0.193 15 K C -0.504 176.013 176.600 -0.139 0.000 1.030 15 K CA 0.118 56.323 56.287 -0.136 0.000 1.026 15 K CB 0.262 32.659 32.500 -0.172 0.000 0.809 15 K HN 0.241 nan 8.250 nan 0.000 0.504 16 V N 3.884 123.688 119.914 -0.183 0.000 2.333 16 V HA 0.184 4.304 4.120 0.000 0.000 0.274 16 V C -2.301 173.749 176.094 -0.074 0.000 1.028 16 V CA -2.087 60.124 62.300 -0.148 0.000 0.851 16 V CB 0.919 32.468 31.823 -0.456 0.000 1.000 16 V HN 0.031 nan 8.190 nan 0.000 0.456 17 P HA 0.370 nan 4.420 nan 0.000 0.274 17 P C -0.903 176.351 177.300 -0.077 0.000 1.237 17 P CA -0.488 62.587 63.100 -0.042 0.000 0.793 17 P CB 0.852 32.530 31.700 -0.037 0.000 0.977 18 L N 1.291 122.467 121.223 -0.078 0.000 2.365 18 L HA 0.450 4.790 4.340 0.000 0.000 0.273 18 L C -0.436 176.394 176.870 -0.067 0.000 1.000 18 L CA -0.935 53.847 54.840 -0.097 0.000 0.819 18 L CB 1.858 43.851 42.059 -0.109 0.000 1.284 18 L HN 0.162 nan 8.230 nan 0.000 0.418 19 Q N 3.409 123.171 119.800 -0.063 0.000 2.262 19 Q HA 0.149 4.490 4.340 0.000 0.000 0.272 19 Q C -0.887 175.150 176.000 0.062 0.000 1.076 19 Q CA 0.405 56.214 55.803 0.010 0.000 0.905 19 Q CB 0.421 29.195 28.738 0.059 0.000 1.182 19 Q HN 0.513 nan 8.270 nan 0.000 0.390 20 Q N 3.569 123.402 119.800 0.056 0.000 2.332 20 Q HA 0.073 4.413 4.340 0.000 0.000 0.263 20 Q C -0.190 175.878 176.000 0.114 0.000 0.979 20 Q CA 0.019 55.861 55.803 0.066 0.000 0.885 20 Q CB 0.693 29.456 28.738 0.041 0.000 1.218 20 Q HN 0.845 nan 8.270 nan 0.000 0.405 21 N N 1.831 120.600 118.700 0.116 0.000 2.681 21 N HA -0.234 4.506 4.740 0.000 0.000 0.259 21 N C -1.440 174.192 175.510 0.204 0.000 1.066 21 N CA 0.270 53.397 53.050 0.128 0.000 0.717 21 N CB -1.250 37.291 38.487 0.089 0.000 0.885 21 N HN 0.591 nan 8.380 nan 0.000 0.547 22 F N 1.517 121.519 119.950 0.087 0.000 2.472 22 F HA 0.243 4.770 4.527 0.000 0.000 0.364 22 F C 0.763 176.652 175.800 0.149 0.000 1.090 22 F CA -0.046 58.045 58.000 0.152 0.000 1.188 22 F CB 0.554 39.589 39.000 0.057 0.000 1.105 22 F HN 0.191 nan 8.300 nan 0.000 0.536 23 Q N 6.089 125.626 119.800 -0.438 0.000 2.425 23 Q HA 0.099 4.439 4.340 0.000 0.000 0.254 23 Q C 0.317 175.956 176.000 -0.602 0.000 1.032 23 Q CA -0.641 54.896 55.803 -0.443 0.000 0.798 23 Q CB 1.277 29.760 28.738 -0.426 0.000 1.210 23 Q HN 0.752 nan 8.270 nan 0.000 0.491 24 D N 2.297 122.505 120.400 -0.319 0.000 2.178 24 D HA -0.221 4.419 4.640 0.000 0.000 0.202 24 D C 1.164 177.561 176.300 0.162 0.000 0.974 24 D CA 1.298 55.322 54.000 0.040 0.000 0.841 24 D CB -0.061 40.991 40.800 0.419 0.000 0.953 24 D HN 0.498 nan 8.370 nan 0.000 0.478 25 N N 1.017 119.729 118.700 0.020 0.000 2.223 25 N HA -0.219 4.521 4.740 0.000 0.000 0.185 25 N C 1.575 177.092 175.510 0.012 0.000 1.016 25 N CA 1.069 54.133 53.050 0.022 0.000 0.863 25 N CB -0.713 37.758 38.487 -0.028 0.000 0.983 25 N HN 0.378 nan 8.380 nan 0.000 0.429 26 Q N -1.155 118.595 119.800 -0.083 0.000 2.389 26 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 26 Q C 1.048 177.159 176.000 0.185 0.000 0.944 26 Q CA 0.274 56.025 55.803 -0.087 0.000 0.908 26 Q CB -0.095 28.397 28.738 -0.410 0.000 1.002 26 Q HN 0.398 nan 8.270 nan 0.000 0.493 27 F N 1.285 121.347 119.950 0.187 0.000 2.615 27 F HA 0.035 4.562 4.527 0.000 0.000 0.297 27 F C 1.206 177.231 175.800 0.375 0.000 1.124 27 F CA 0.050 58.300 58.000 0.416 0.000 1.451 27 F CB 0.442 39.676 39.000 0.390 0.000 1.103 27 F HN -0.029 nan 8.300 nan 0.000 0.569 28 Q N 0.765 120.757 119.800 0.321 0.000 2.479 28 Q HA 0.402 4.742 4.340 0.000 0.000 0.267 28 Q C 0.370 176.359 176.000 -0.018 0.000 1.071 28 Q CA 0.928 56.881 55.803 0.251 0.000 0.935 28 Q CB 0.443 29.294 28.738 0.189 0.000 1.295 28 Q HN 0.515 nan 8.270 nan 0.000 0.476 29 G N 1.796 110.593 108.800 -0.005 0.000 2.352 29 G HA2 -0.170 3.790 3.960 0.000 0.000 0.324 29 G HA3 -0.170 3.790 3.960 0.000 0.000 0.324 29 G C -1.531 173.235 174.900 -0.222 0.000 1.249 29 G CA -0.438 44.564 45.100 -0.164 0.000 1.053 29 G HN 0.652 nan 8.290 nan 0.000 0.492 30 K N -0.372 119.828 120.400 -0.333 0.000 2.234 30 K HA 0.512 4.832 4.320 0.000 0.000 0.282 30 K C -1.038 175.228 176.600 -0.556 0.000 1.039 30 K CA -0.581 55.496 56.287 -0.349 0.000 0.928 30 K CB 0.630 32.925 32.500 -0.341 0.000 1.039 30 K HN 0.432 nan 8.250 nan 0.000 0.470 31 W N 3.395 124.489 121.300 -0.343 0.000 2.632 31 W HA 0.305 4.965 4.660 0.000 0.000 0.328 31 W C -0.869 175.488 176.519 -0.270 0.000 1.044 31 W CA -0.712 56.441 57.345 -0.321 0.000 1.225 31 W CB 1.076 30.181 29.460 -0.591 0.000 1.396 31 W HN 0.454 nan 8.180 nan 0.000 0.499 32 Y N 1.989 122.473 120.300 0.308 0.000 2.326 32 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 32 Y C 0.398 176.432 175.900 0.223 0.000 1.023 32 Y CA -0.936 57.275 58.100 0.185 0.000 1.143 32 Y CB 0.822 39.346 38.460 0.107 0.000 1.183 32 Y HN -0.031 nan 8.280 nan 0.000 0.485 33 V N 5.537 125.536 119.914 0.141 0.000 2.341 33 V HA -0.029 4.091 4.120 0.000 0.000 0.248 33 V C 0.610 176.678 176.094 -0.045 0.000 1.107 33 V CA 0.187 62.431 62.300 -0.092 0.000 1.069 33 V CB 0.405 31.864 31.823 -0.608 0.000 1.177 33 V HN 0.829 nan 8.190 nan 0.000 0.492 34 V N 4.216 124.136 119.914 0.010 0.000 3.644 34 V HA 0.489 4.609 4.120 0.000 0.000 0.267 34 V C 1.030 177.138 176.094 0.022 0.000 1.277 34 V CA 1.095 63.429 62.300 0.056 0.000 1.096 34 V CB 0.446 32.332 31.823 0.106 0.000 0.828 34 V HN 0.788 nan 8.190 nan 0.000 0.446 35 G N 0.496 109.155 108.800 -0.236 0.000 2.687 35 G HA2 0.605 4.565 3.960 0.000 0.000 0.301 35 G HA3 0.605 4.565 3.960 0.000 0.000 0.301 35 G C -2.072 172.544 174.900 -0.472 0.000 1.416 35 G CA -0.398 44.366 45.100 -0.560 0.000 1.005 35 G HN 0.127 nan 8.290 nan 0.000 0.509 36 L N 1.879 122.968 121.223 -0.223 0.000 2.470 36 L HA 0.882 5.222 4.340 0.000 0.000 0.268 36 L C -0.484 176.454 176.870 0.114 0.000 0.964 36 L CA -0.455 54.384 54.840 -0.003 0.000 0.839 36 L CB 1.921 43.977 42.059 -0.004 0.000 1.276 36 L HN 0.997 nan 8.230 nan 0.000 0.403 37 A N 3.045 125.985 122.820 0.199 0.000 2.488 37 A HA 0.983 5.303 4.320 0.000 0.000 0.298 37 A C -0.630 176.950 177.584 -0.007 0.000 1.044 37 A CA 0.144 52.228 52.037 0.080 0.000 0.693 37 A CB 1.633 20.634 19.000 0.002 0.000 1.272 37 A HN 1.188 nan 8.150 nan 0.000 0.402 38 G N 0.616 109.361 108.800 -0.093 0.000 2.523 38 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 38 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 38 G C 0.036 174.769 174.900 -0.278 0.000 1.450 38 G CA 0.040 44.962 45.100 -0.298 0.000 0.790 38 G HN 0.990 nan 8.290 nan 0.000 0.496 39 N N -0.471 117.909 118.700 -0.533 0.000 2.331 39 N HA 0.030 4.770 4.740 0.000 0.000 0.180 39 N C 1.793 177.293 175.510 -0.016 0.000 1.019 39 N CA 1.706 54.547 53.050 -0.350 0.000 0.881 39 N CB -0.111 38.180 38.487 -0.328 0.000 0.972 39 N HN 0.657 nan 8.380 nan 0.000 0.435 40 A N 0.306 123.162 122.820 0.060 0.000 2.095 40 A HA 0.282 4.602 4.320 0.000 0.000 0.212 40 A C 0.756 178.394 177.584 0.090 0.000 1.162 40 A CA -0.175 51.951 52.037 0.147 0.000 0.753 40 A CB 0.019 19.133 19.000 0.190 0.000 0.840 40 A HN 0.146 nan 8.150 nan 0.000 0.468 41 I N 1.253 121.863 120.570 0.067 0.000 2.496 41 I HA 0.286 4.456 4.170 0.000 0.000 0.285 41 I C -0.325 175.807 176.117 0.025 0.000 1.080 41 I CA 0.245 61.565 61.300 0.033 0.000 1.404 41 I CB 0.308 38.315 38.000 0.011 0.000 1.403 41 I HN 0.114 nan 8.210 nan 0.000 0.539 42 L N 5.844 127.028 121.223 -0.064 0.000 2.370 42 L HA 0.495 4.835 4.340 0.000 0.000 0.266 42 L C 0.379 177.180 176.870 -0.115 0.000 1.002 42 L CA -0.808 53.921 54.840 -0.185 0.000 0.818 42 L CB 2.271 44.229 42.059 -0.169 0.000 1.325 42 L HN 0.531 nan 8.230 nan 0.000 0.418 43 R N 2.038 122.458 120.500 -0.133 0.000 2.442 43 R HA 0.176 4.516 4.340 0.000 0.000 0.291 43 R C -0.630 175.643 176.300 -0.044 0.000 1.069 43 R CA 0.081 56.146 56.100 -0.058 0.000 1.022 43 R CB 0.593 30.868 30.300 -0.042 0.000 0.976 43 R HN 0.621 nan 8.270 nan 0.000 0.443 44 E N 3.249 123.441 120.200 -0.014 0.000 2.373 44 E HA 0.094 4.444 4.350 0.000 0.000 0.251 44 E C -0.691 175.914 176.600 0.009 0.000 0.923 44 E CA -0.576 55.819 56.400 -0.007 0.000 0.798 44 E CB 1.033 30.727 29.700 -0.009 0.000 1.303 44 E HN 0.651 nan 8.360 nan 0.000 0.412 45 D N 3.284 123.689 120.400 0.009 0.000 2.317 45 D HA -0.105 4.536 4.640 0.000 0.000 0.211 45 D C 1.339 177.648 176.300 0.014 0.000 0.966 45 D CA 0.463 54.472 54.000 0.016 0.000 0.876 45 D CB 0.388 41.197 40.800 0.015 0.000 0.927 45 D HN 0.385 nan 8.370 nan 0.000 0.519 46 K N 0.258 120.663 120.400 0.008 0.000 2.025 46 K HA -0.102 4.218 4.320 0.000 0.000 0.207 46 K C 0.081 176.687 176.600 0.011 0.000 1.049 46 K CA 0.945 57.236 56.287 0.007 0.000 0.933 46 K CB 0.398 32.899 32.500 0.002 0.000 0.714 46 K HN -0.108 nan 8.250 nan 0.000 0.438 47 D N 0.568 120.975 120.400 0.012 0.000 2.386 47 D HA 0.276 4.916 4.640 0.000 0.000 0.247 47 D C -2.717 173.598 176.300 0.024 0.000 1.336 47 D CA -1.809 52.202 54.000 0.017 0.000 0.976 47 D CB 1.717 42.523 40.800 0.011 0.000 1.257 47 D HN -0.047 nan 8.370 nan 0.000 0.570 48 P HA 0.179 nan 4.420 nan 0.000 0.274 48 P C -0.534 176.800 177.300 0.058 0.000 1.237 48 P CA -0.434 62.694 63.100 0.047 0.000 0.793 48 P CB 0.632 32.365 31.700 0.054 0.000 0.977 49 Q N 1.783 121.624 119.800 0.069 0.000 2.293 49 Q HA 0.102 4.442 4.340 0.000 0.000 0.263 49 Q C -0.530 175.538 176.000 0.114 0.000 1.002 49 Q CA 0.459 56.315 55.803 0.088 0.000 0.910 49 Q CB 0.130 28.927 28.738 0.097 0.000 1.185 49 Q HN 0.170 nan 8.270 nan 0.000 0.401 50 K N 4.040 124.516 120.400 0.128 0.000 2.249 50 K HA 0.158 4.478 4.320 0.000 0.000 0.280 50 K C -0.034 176.686 176.600 0.201 0.000 1.033 50 K CA -0.329 56.048 56.287 0.150 0.000 0.946 50 K CB 0.796 33.401 32.500 0.175 0.000 1.005 50 K HN 0.707 nan 8.250 nan 0.000 0.469 51 M N 4.546 124.247 119.600 0.169 0.000 2.238 51 M HA 0.040 4.520 4.480 0.000 0.000 0.350 51 M C -0.952 175.493 176.300 0.240 0.000 1.321 51 M CA 0.112 55.516 55.300 0.174 0.000 1.097 51 M CB 0.172 32.844 32.600 0.119 0.000 1.713 51 M HN 0.525 nan 8.290 nan 0.000 0.455 52 Y N 3.319 123.687 120.300 0.114 0.000 2.562 52 Y HA 0.883 5.433 4.550 0.000 0.000 0.343 52 Y C -1.141 174.827 175.900 0.114 0.000 1.025 52 Y CA -1.475 56.680 58.100 0.092 0.000 1.082 52 Y CB 0.820 39.309 38.460 0.050 0.000 1.264 52 Y HN 0.700 nan 8.280 nan 0.000 0.478 53 A N 1.155 124.048 122.820 0.122 0.000 2.320 53 A HA 0.802 5.122 4.320 0.000 0.000 0.334 53 A C -0.883 176.732 177.584 0.051 0.000 1.147 53 A CA -0.772 51.250 52.037 -0.025 0.000 0.820 53 A CB 0.897 19.812 19.000 -0.142 0.000 1.218 53 A HN 0.801 nan 8.150 nan 0.000 0.482 54 T N 2.267 116.828 114.554 0.011 0.000 2.847 54 T HA 0.480 4.831 4.350 0.000 0.000 0.291 54 T C -0.500 174.144 174.700 -0.094 0.000 0.998 54 T CA 0.086 62.178 62.100 -0.014 0.000 0.967 54 T CB 0.354 69.267 68.868 0.076 0.000 0.954 54 T HN 0.440 nan 8.240 nan 0.000 0.441 55 I N 3.344 123.821 120.570 -0.155 0.000 2.315 55 I HA 0.310 4.480 4.170 0.000 0.000 0.291 55 I C -0.746 175.262 176.117 -0.182 0.000 1.006 55 I CA -0.777 60.457 61.300 -0.110 0.000 1.265 55 I CB 0.842 38.798 38.000 -0.073 0.000 1.387 55 I HN 0.628 nan 8.210 nan 0.000 0.475 56 Y N 5.051 125.340 120.300 -0.019 0.000 2.700 56 Y HA 0.248 4.798 4.550 0.000 0.000 0.333 56 Y C 0.347 176.384 175.900 0.228 0.000 1.036 56 Y CA -0.515 57.646 58.100 0.102 0.000 1.287 56 Y CB 0.427 38.933 38.460 0.076 0.000 1.132 56 Y HN 0.491 nan 8.280 nan 0.000 0.510 57 E N 3.891 124.234 120.200 0.238 0.000 2.166 57 E HA 0.092 4.442 4.350 0.000 0.000 0.279 57 E C -0.464 176.194 176.600 0.096 0.000 1.095 57 E CA -0.325 56.157 56.400 0.136 0.000 0.888 57 E CB 0.811 30.537 29.700 0.043 0.000 1.041 57 E HN 0.550 nan 8.360 nan 0.000 0.414 58 L N 4.716 125.945 121.223 0.010 0.000 2.485 58 L HA 0.082 4.422 4.340 0.000 0.000 0.279 58 L C 0.449 177.241 176.870 -0.129 0.000 1.124 58 L CA 0.382 55.084 54.840 -0.229 0.000 0.888 58 L CB 0.127 42.102 42.059 -0.140 0.000 1.217 58 L HN 0.404 nan 8.230 nan 0.000 0.464 59 K N 2.882 123.198 120.400 -0.139 0.000 2.179 59 K HA 0.413 4.733 4.320 0.000 0.000 0.238 59 K C 0.524 177.100 176.600 -0.040 0.000 1.033 59 K CA 0.012 56.266 56.287 -0.055 0.000 0.926 59 K CB 0.650 33.136 32.500 -0.022 0.000 1.151 59 K HN 0.629 nan 8.250 nan 0.000 0.492 64 Y N 0.973 121.368 120.300 0.157 0.000 2.446 64 Y HA 0.528 5.078 4.550 0.000 0.000 0.345 64 Y C -0.124 175.780 175.900 0.007 0.000 0.984 64 Y CA -0.661 57.490 58.100 0.086 0.000 1.058 64 Y CB 1.472 39.975 38.460 0.071 0.000 1.220 64 Y HN 0.495 nan 8.280 nan 0.000 0.455 65 N N 1.738 120.507 118.700 0.116 0.000 2.589 65 N HA 0.311 5.051 4.740 0.000 0.000 0.232 65 N C -1.409 174.026 175.510 -0.124 0.000 1.015 65 N CA -0.209 52.842 53.050 0.002 0.000 0.931 65 N CB 1.036 39.525 38.487 0.003 0.000 1.150 65 N HN 0.272 nan 8.380 nan 0.000 0.512 66 V N 2.623 122.363 119.914 -0.291 0.000 2.389 66 V HA 0.251 4.371 4.120 0.000 0.000 0.264 66 V C 0.154 176.086 176.094 -0.270 0.000 1.049 66 V CA -0.135 61.855 62.300 -0.517 0.000 0.932 66 V CB 0.521 31.777 31.823 -0.944 0.000 1.011 66 V HN 0.523 nan 8.190 nan 0.000 0.475 67 T N 3.553 117.983 114.554 -0.207 0.000 2.770 67 T HA 0.340 4.690 4.350 0.000 0.000 0.283 67 T C 0.082 174.757 174.700 -0.041 0.000 0.988 67 T CA -0.432 61.629 62.100 -0.065 0.000 0.957 67 T CB 1.199 70.067 68.868 0.000 0.000 0.930 67 T HN 0.516 nan 8.240 nan 0.000 0.443 68 S N 2.587 118.293 115.700 0.011 0.000 2.474 68 S HA 0.387 4.857 4.470 0.000 0.000 0.320 68 S C 0.009 174.640 174.600 0.051 0.000 1.067 68 S CA -0.634 57.599 58.200 0.056 0.000 1.127 68 S CB 0.882 64.112 63.200 0.050 0.000 0.971 68 S HN 0.640 nan 8.310 nan 0.000 0.472 69 V N 6.664 126.610 119.914 0.054 0.000 2.465 69 V HA 0.725 4.845 4.120 0.000 0.000 0.279 69 V C -0.955 175.135 176.094 -0.007 0.000 1.045 69 V CA -0.459 61.784 62.300 -0.095 0.000 0.938 69 V CB 0.667 32.438 31.823 -0.088 0.000 0.986 69 V HN 0.696 nan 8.190 nan 0.000 0.467 70 L N 4.840 126.011 121.223 -0.087 0.000 2.466 70 L HA 0.645 4.985 4.340 0.000 0.000 0.258 70 L C -0.640 176.251 176.870 0.035 0.000 0.973 70 L CA -0.583 54.276 54.840 0.032 0.000 0.826 70 L CB 1.356 43.399 42.059 -0.026 0.000 1.372 70 L HN 0.544 nan 8.230 nan 0.000 0.409 74 K N 0.779 121.012 120.400 -0.278 0.000 2.896 74 K HA 0.407 4.727 4.320 0.000 0.000 0.210 74 K C 0.451 176.701 176.600 -0.583 0.000 1.116 74 K CA 0.139 56.075 56.287 -0.586 0.000 1.050 74 K CB -0.014 32.207 32.500 -0.464 0.000 0.812 74 K HN 0.461 nan 8.250 nan 0.000 0.462 75 K N -0.732 119.475 120.400 -0.322 0.000 2.155 75 K HA 0.436 4.756 4.320 0.000 0.000 0.237 75 K C 0.141 176.671 176.600 -0.115 0.000 1.040 75 K CA -0.490 55.715 56.287 -0.138 0.000 0.912 75 K CB 1.370 33.829 32.500 -0.069 0.000 1.137 75 K HN 0.564 nan 8.250 nan 0.000 0.498 76 c N 1.893 120.495 118.600 0.003 0.000 2.325 76 c HA 0.461 5.031 4.570 0.000 0.000 0.347 76 c C 0.176 174.117 174.090 -0.248 0.000 1.263 76 c CA -0.457 55.830 56.329 -0.071 0.000 1.806 76 c CB -0.624 41.880 42.510 -0.010 0.000 2.405 76 c HN 0.841 nan 8.230 nan 0.000 0.537 77 D N 1.246 121.411 120.400 -0.391 0.000 2.457 77 D HA 0.589 5.229 4.640 0.000 0.000 0.240 77 D C -1.401 174.572 176.300 -0.545 0.000 1.041 77 D CA -0.232 53.568 54.000 -0.334 0.000 0.861 77 D CB 0.902 41.608 40.800 -0.157 0.000 1.394 77 D HN 0.520 nan 8.370 nan 0.000 0.473 78 Y N 0.344 120.639 120.300 -0.008 0.000 2.462 78 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 78 Y C -0.003 175.884 175.900 -0.022 0.000 0.976 78 Y CA -1.316 56.777 58.100 -0.012 0.000 1.044 78 Y CB 2.413 40.866 38.460 -0.011 0.000 1.230 78 Y HN 0.418 nan 8.280 nan 0.000 0.455 79 A N 3.790 126.676 122.820 0.111 0.000 2.357 79 A HA 0.747 5.067 4.320 0.000 0.000 0.295 79 A C -1.091 176.520 177.584 0.045 0.000 1.121 79 A CA -0.583 51.487 52.037 0.055 0.000 0.742 79 A CB 0.236 19.241 19.000 0.007 0.000 1.181 79 A HN 0.751 nan 8.150 nan 0.000 0.454 80 I N 2.046 122.645 120.570 0.048 0.000 2.353 80 I HA 0.636 4.806 4.170 0.000 0.000 0.293 80 I C 0.558 176.713 176.117 0.063 0.000 0.992 80 I CA -0.046 61.272 61.300 0.029 0.000 1.268 80 I CB 1.757 39.769 38.000 0.020 0.000 1.387 80 I HN 0.732 nan 8.210 nan 0.000 0.478 81 A N 3.924 126.761 122.820 0.028 0.000 2.587 81 A HA 0.854 5.174 4.320 0.000 0.000 0.293 81 A C -0.783 176.850 177.584 0.082 0.000 1.087 81 A CA -0.561 51.536 52.037 0.101 0.000 0.692 81 A CB 1.841 20.902 19.000 0.103 0.000 1.291 81 A HN 0.567 nan 8.150 nan 0.000 0.407 82 T N 1.118 115.804 114.554 0.220 0.000 2.824 82 T HA 0.588 4.938 4.350 0.000 0.000 0.282 82 T C -1.015 173.998 174.700 0.522 0.000 0.993 82 T CA 0.064 62.319 62.100 0.258 0.000 0.967 82 T CB 0.391 69.372 68.868 0.188 0.000 0.960 82 T HN 0.365 nan 8.240 nan 0.000 0.441 83 F N 2.239 122.278 119.950 0.148 0.000 2.375 83 F HA 0.487 5.014 4.527 0.000 0.000 0.361 83 F C -0.036 175.949 175.800 0.309 0.000 1.117 83 F CA -1.120 57.000 58.000 0.199 0.000 1.037 83 F CB 1.426 40.483 39.000 0.096 0.000 1.192 83 F HN 0.187 nan 8.300 nan 0.000 0.452 84 V N 5.173 125.353 119.914 0.444 0.000 2.394 84 V HA 0.272 4.392 4.120 0.000 0.000 0.282 84 V C -2.170 174.190 176.094 0.444 0.000 1.031 84 V CA -2.349 60.181 62.300 0.384 0.000 0.881 84 V CB 1.260 33.222 31.823 0.232 0.000 0.982 84 V HN 0.495 nan 8.190 nan 0.000 0.451 85 P HA 0.124 nan 4.420 nan 0.000 0.264 85 P C 0.475 177.809 177.300 0.057 0.000 1.183 85 P CA 0.611 63.849 63.100 0.230 0.000 0.763 85 P CB 0.609 32.449 31.700 0.233 0.000 0.807 86 G N 1.068 109.812 108.800 -0.093 0.000 2.630 86 G HA2 0.238 4.199 3.960 0.000 0.000 0.223 86 G HA3 0.238 4.199 3.960 0.000 0.000 0.223 86 G C 1.215 176.078 174.900 -0.061 0.000 1.434 86 G CA 0.191 45.252 45.100 -0.066 0.000 1.057 86 G HN 0.448 nan 8.290 nan 0.000 0.570 87 S N -0.578 115.087 115.700 -0.059 0.000 2.345 87 S HA -0.070 4.400 4.470 0.000 0.000 0.220 87 S C 1.148 175.714 174.600 -0.056 0.000 1.031 87 S CA 1.324 59.499 58.200 -0.043 0.000 0.996 87 S CB -0.609 62.569 63.200 -0.036 0.000 0.882 87 S HN 0.754 nan 8.310 nan 0.000 0.445 88 Q N 2.486 122.232 119.800 -0.090 0.000 2.241 88 Q HA 0.545 4.885 4.340 0.000 0.000 0.254 88 Q C -2.967 172.938 176.000 -0.158 0.000 0.917 88 Q CA -2.723 53.023 55.803 -0.096 0.000 0.919 88 Q CB 0.651 29.334 28.738 -0.093 0.000 1.237 88 Q HN 0.165 nan 8.270 nan 0.000 0.434 89 P HA 0.023 nan 4.420 nan 0.000 0.267 89 P C 0.495 177.607 177.300 -0.313 0.000 1.205 89 P CA 1.059 64.104 63.100 -0.092 0.000 0.765 89 P CB 0.831 32.602 31.700 0.118 0.000 0.828 90 G N 2.363 110.668 108.800 -0.826 0.000 2.352 90 G HA2 -0.155 3.805 3.960 0.000 0.000 0.204 90 G HA3 -0.155 3.805 3.960 0.000 0.000 0.204 90 G C -0.079 174.108 174.900 -1.189 0.000 1.004 90 G CA -0.401 43.847 45.100 -1.420 0.000 0.648 90 G HN 0.558 nan 8.290 nan 0.000 0.491 91 E N -0.146 119.480 120.200 -0.956 0.000 2.231 91 E HA 0.672 5.022 4.350 0.000 0.000 0.277 91 E C -0.952 175.084 176.600 -0.939 0.000 0.999 91 E CA -0.424 55.550 56.400 -0.710 0.000 0.827 91 E CB 1.085 30.572 29.700 -0.356 0.000 1.101 91 E HN 0.236 nan 8.360 nan 0.000 0.393 92 F N -0.115 119.779 119.950 -0.095 0.000 2.613 92 F HA 0.413 4.940 4.527 0.000 0.000 0.314 92 F C 0.310 176.062 175.800 -0.079 0.000 1.075 92 F CA -0.815 57.163 58.000 -0.037 0.000 0.945 92 F CB 2.327 41.340 39.000 0.022 0.000 1.310 92 F HN 0.228 nan 8.300 nan 0.000 0.467 93 T N 1.180 115.827 114.554 0.154 0.000 2.906 93 T HA 0.538 4.888 4.350 0.000 0.000 0.295 93 T C -1.652 173.054 174.700 0.011 0.000 1.075 93 T CA -0.637 61.511 62.100 0.080 0.000 1.005 93 T CB 1.271 70.194 68.868 0.092 0.000 1.136 93 T HN 0.538 nan 8.240 nan 0.000 0.498 94 L N 4.003 125.188 121.223 -0.062 0.000 2.456 94 L HA 0.532 4.872 4.340 0.000 0.000 0.277 94 L C 0.981 177.869 176.870 0.029 0.000 1.124 94 L CA 0.332 55.065 54.840 -0.179 0.000 0.880 94 L CB -0.293 41.428 42.059 -0.564 0.000 1.192 94 L HN 0.799 nan 8.230 nan 0.000 0.463 95 G N 3.701 112.580 108.800 0.131 0.000 2.380 95 G HA2 0.053 4.013 3.960 0.000 0.000 0.242 95 G HA3 0.053 4.013 3.960 0.000 0.000 0.242 95 G C 0.414 175.415 174.900 0.167 0.000 1.298 95 G CA -0.188 45.005 45.100 0.155 0.000 0.878 95 G HN 0.950 nan 8.290 nan 0.000 0.542 96 N N 0.275 119.056 118.700 0.136 0.000 2.688 96 N HA -0.205 4.535 4.740 0.000 0.000 0.258 96 N C 1.077 176.713 175.510 0.210 0.000 1.016 96 N CA 0.727 53.854 53.050 0.128 0.000 0.747 96 N CB -0.945 37.593 38.487 0.085 0.000 0.895 96 N HN 0.604 nan 8.380 nan 0.000 0.543 97 I N -0.195 120.491 120.570 0.193 0.000 2.614 97 I HA -0.250 3.920 4.170 0.000 0.000 0.258 97 I C 1.728 178.005 176.117 0.266 0.000 1.189 97 I CA 0.959 62.402 61.300 0.238 0.000 1.462 97 I CB 0.029 38.102 38.000 0.121 0.000 1.092 97 I HN 0.226 nan 8.210 nan 0.000 0.442 98 K N 0.111 120.605 120.400 0.156 0.000 2.097 98 K HA -0.087 4.233 4.320 0.000 0.000 0.206 98 K C 2.152 178.793 176.600 0.069 0.000 1.049 98 K CA 1.400 57.748 56.287 0.102 0.000 0.933 98 K CB -0.958 31.578 32.500 0.060 0.000 0.717 98 K HN 0.525 nan 8.250 nan 0.000 0.442 99 S N -0.139 115.559 115.700 -0.002 0.000 2.392 99 S HA -0.135 4.335 4.470 0.000 0.000 0.232 99 S C 0.514 174.983 174.600 -0.219 0.000 1.041 99 S CA 1.239 59.333 58.200 -0.175 0.000 1.026 99 S CB -0.450 62.532 63.200 -0.364 0.000 0.845 99 S HN 0.522 nan 8.310 nan 0.000 0.465 100 Y N 2.263 122.567 120.300 0.007 0.000 2.436 100 Y HA 0.334 4.884 4.550 0.000 0.000 0.343 100 Y C -2.452 173.459 175.900 0.019 0.000 1.008 100 Y CA -2.904 55.202 58.100 0.009 0.000 1.241 100 Y CB -0.375 38.089 38.460 0.007 0.000 1.153 100 Y HN 0.054 nan 8.280 nan 0.000 0.521 101 P HA 0.197 nan 4.420 nan 0.000 0.276 101 P C 0.624 177.981 177.300 0.095 0.000 1.243 101 P CA 0.236 63.386 63.100 0.083 0.000 0.768 101 P CB 0.998 32.726 31.700 0.047 0.000 0.856 102 G N 1.937 110.788 108.800 0.085 0.000 2.149 102 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 102 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 102 G C -0.518 174.442 174.900 0.100 0.000 1.018 102 G CA -0.379 44.770 45.100 0.083 0.000 0.728 102 G HN 0.534 nan 8.290 nan 0.000 0.508 103 L N 0.720 122.012 121.223 0.115 0.000 2.372 103 L HA 0.705 5.045 4.340 0.000 0.000 0.274 103 L C 1.247 178.185 176.870 0.114 0.000 0.988 103 L CA 0.292 55.206 54.840 0.124 0.000 0.833 103 L CB 1.720 43.865 42.059 0.143 0.000 1.236 103 L HN 0.133 nan 8.230 nan 0.000 0.410 104 T N 0.231 114.846 114.554 0.102 0.000 3.004 104 T HA 0.164 4.514 4.350 0.000 0.000 0.243 104 T C 0.449 175.203 174.700 0.090 0.000 1.020 104 T CA 0.306 62.457 62.100 0.085 0.000 1.145 104 T CB 0.174 69.083 68.868 0.068 0.000 0.876 104 T HN 0.433 nan 8.240 nan 0.000 0.449 105 S N -0.410 115.349 115.700 0.098 0.000 2.549 105 S HA 0.677 5.147 4.470 0.000 0.000 0.280 105 S C -2.253 172.430 174.600 0.138 0.000 1.109 105 S CA -0.723 57.536 58.200 0.099 0.000 0.905 105 S CB 1.490 64.726 63.200 0.060 0.000 1.081 105 S HN 0.336 nan 8.310 nan 0.000 0.477 106 Y N 2.752 123.048 120.300 -0.006 0.000 2.433 106 Y HA 0.739 5.290 4.550 0.000 0.000 0.337 106 Y C -1.685 174.193 175.900 -0.035 0.000 1.026 106 Y CA -0.793 57.289 58.100 -0.030 0.000 1.037 106 Y CB 1.583 39.997 38.460 -0.077 0.000 1.245 106 Y HN 0.689 nan 8.280 nan 0.000 0.443 107 L N 5.714 126.850 121.223 -0.145 0.000 2.431 107 L HA 0.826 5.166 4.340 0.000 0.000 0.266 107 L C -1.866 174.938 176.870 -0.111 0.000 0.978 107 L CA -0.760 54.049 54.840 -0.051 0.000 0.822 107 L CB 2.209 44.253 42.059 -0.025 0.000 1.310 107 L HN 0.403 nan 8.230 nan 0.000 0.409 108 V N 5.053 124.941 119.914 -0.043 0.000 2.483 108 V HA 0.637 4.757 4.120 0.000 0.000 0.297 108 V C -0.507 175.542 176.094 -0.075 0.000 1.027 108 V CA -0.612 61.622 62.300 -0.110 0.000 0.855 108 V CB 1.799 33.595 31.823 -0.044 0.000 0.995 108 V HN 0.766 nan 8.190 nan 0.000 0.424 109 R N 3.583 124.025 120.500 -0.097 0.000 2.532 109 R HA 0.685 5.025 4.340 0.000 0.000 0.297 109 R C -1.554 174.667 176.300 -0.132 0.000 0.984 109 R CA -0.506 55.535 56.100 -0.099 0.000 0.884 109 R CB 2.123 32.421 30.300 -0.003 0.000 1.182 109 R HN 0.523 nan 8.270 nan 0.000 0.442 110 V N 5.908 125.676 119.914 -0.243 0.000 2.427 110 V HA 0.054 4.174 4.120 0.000 0.000 0.268 110 V C 1.286 177.277 176.094 -0.172 0.000 1.046 110 V CA -0.173 61.984 62.300 -0.239 0.000 0.970 110 V CB 1.207 32.777 31.823 -0.421 0.000 1.001 110 V HN 0.706 nan 8.190 nan 0.000 0.476 111 V N 3.727 123.571 119.914 -0.117 0.000 2.256 111 V HA 0.030 4.150 4.120 0.000 0.000 0.240 111 V C 0.923 176.930 176.094 -0.145 0.000 1.036 111 V CA 1.539 63.751 62.300 -0.147 0.000 1.008 111 V CB -0.067 31.607 31.823 -0.249 0.000 0.648 111 V HN 0.945 nan 8.190 nan 0.000 0.453 112 S N -1.425 114.201 115.700 -0.123 0.000 2.536 112 S HA 0.653 5.123 4.470 0.000 0.000 0.271 112 S C -0.750 173.820 174.600 -0.051 0.000 1.134 112 S CA -0.321 57.834 58.200 -0.074 0.000 0.897 112 S CB 2.350 65.513 63.200 -0.062 0.000 1.094 112 S HN 0.371 nan 8.310 nan 0.000 0.473 113 T N 1.078 115.550 114.554 -0.136 0.000 3.097 113 T HA 0.455 4.805 4.350 0.000 0.000 0.332 113 T C -0.629 173.787 174.700 -0.475 0.000 1.269 113 T CA -0.547 61.365 62.100 -0.314 0.000 1.076 113 T CB 1.042 69.700 68.868 -0.350 0.000 1.209 113 T HN 0.809 nan 8.240 nan 0.000 0.474 114 N N 3.071 121.461 118.700 -0.517 0.000 2.230 114 N HA 0.115 4.855 4.740 0.000 0.000 0.202 114 N C 0.675 176.190 175.510 0.008 0.000 1.119 114 N CA -0.001 52.900 53.050 -0.247 0.000 0.851 114 N CB -0.592 37.765 38.487 -0.216 0.000 0.990 114 N HN 0.799 nan 8.380 nan 0.000 0.497 115 Y N -0.183 120.168 120.300 0.085 0.000 2.802 115 Y HA -0.402 4.148 4.550 0.000 0.000 0.485 115 Y C 1.454 177.455 175.900 0.168 0.000 1.190 115 Y CA 1.845 60.073 58.100 0.214 0.000 2.757 115 Y CB -1.888 36.645 38.460 0.122 0.000 0.919 115 Y HN 0.461 nan 8.280 nan 0.000 0.540 116 N N 0.488 119.312 118.700 0.207 0.000 2.353 116 N HA 0.073 4.813 4.740 0.000 0.000 0.185 116 N C 0.967 176.515 175.510 0.064 0.000 1.098 116 N CA 1.394 54.490 53.050 0.078 0.000 0.872 116 N CB 0.165 38.687 38.487 0.058 0.000 0.970 116 N HN 0.777 nan 8.380 nan 0.000 0.467 117 Q N -0.966 118.910 119.800 0.127 0.000 2.570 117 Q HA 0.138 4.478 4.340 0.000 0.000 0.222 117 Q C -0.494 175.713 176.000 0.345 0.000 0.769 117 Q CA 0.134 56.046 55.803 0.181 0.000 0.934 117 Q CB 0.606 29.453 28.738 0.182 0.000 1.309 117 Q HN 0.665 nan 8.270 nan 0.000 0.565 118 H N -1.338 117.908 119.070 0.293 0.000 2.928 118 H HA 0.862 5.418 4.556 0.000 0.000 0.371 118 H C -1.575 173.822 175.328 0.115 0.000 1.186 118 H CA -1.098 55.095 56.048 0.242 0.000 1.134 118 H CB 1.990 31.828 29.762 0.126 0.000 1.824 118 H HN 0.138 nan 8.280 nan 0.000 0.554 119 A N 2.363 125.235 122.820 0.087 0.000 2.540 119 A HA 0.525 4.845 4.320 0.000 0.000 0.297 119 A C -1.287 176.305 177.584 0.014 0.000 1.056 119 A CA -0.825 51.178 52.037 -0.056 0.000 0.700 119 A CB 1.343 20.113 19.000 -0.384 0.000 1.280 119 A HN 0.668 nan 8.150 nan 0.000 0.398 120 M N 2.672 122.290 119.600 0.030 0.000 2.167 120 M HA 0.484 4.964 4.480 0.000 0.000 0.333 120 M C -1.169 175.141 176.300 0.016 0.000 1.030 120 M CA -0.617 54.693 55.300 0.018 0.000 0.963 120 M CB 1.695 34.292 32.600 -0.005 0.000 1.589 120 M HN 0.437 nan 8.290 nan 0.000 0.431 121 V N 4.206 124.145 119.914 0.041 0.000 2.487 121 V HA 0.435 4.555 4.120 0.000 0.000 0.298 121 V C -0.950 175.094 176.094 -0.083 0.000 1.028 121 V CA -0.773 61.496 62.300 -0.051 0.000 0.860 121 V CB 1.931 33.743 31.823 -0.018 0.000 0.991 121 V HN 0.700 nan 8.190 nan 0.000 0.427 122 F N 5.298 125.089 119.950 -0.265 0.000 2.408 122 F HA 0.751 5.278 4.527 0.000 0.000 0.344 122 F C -0.948 174.617 175.800 -0.393 0.000 1.112 122 F CA -0.418 57.502 58.000 -0.134 0.000 1.096 122 F CB 0.800 39.804 39.000 0.008 0.000 1.129 122 F HN 0.366 nan 8.300 nan 0.000 0.486 123 F N 5.215 124.775 119.950 -0.651 0.000 2.507 123 F HA 0.471 4.998 4.527 0.000 0.000 0.325 123 F C -0.494 174.777 175.800 -0.883 0.000 1.116 123 F CA -0.887 56.766 58.000 -0.579 0.000 0.930 123 F CB 1.976 40.825 39.000 -0.252 0.000 1.146 123 F HN 0.342 nan 8.300 nan 0.000 0.447 124 K N 4.116 124.185 120.400 -0.551 0.000 2.507 124 K HA 0.557 4.877 4.320 0.000 0.000 0.251 124 K C -1.698 174.653 176.600 -0.415 0.000 0.943 124 K CA -0.767 55.294 56.287 -0.376 0.000 0.794 124 K CB 1.716 34.110 32.500 -0.177 0.000 1.188 124 K HN 0.784 nan 8.250 nan 0.000 0.428 125 K N 1.194 121.453 120.400 -0.236 0.000 2.464 125 K HA 0.414 4.734 4.320 0.000 0.000 0.253 125 K C -1.350 175.281 176.600 0.052 0.000 0.933 125 K CA -1.028 55.165 56.287 -0.157 0.000 0.801 125 K CB 2.194 34.595 32.500 -0.164 0.000 1.271 125 K HN 0.157 nan 8.250 nan 0.000 0.430 126 V N 2.201 122.159 119.914 0.073 0.000 2.288 126 V HA 0.261 4.381 4.120 0.000 0.000 0.266 126 V C -0.651 175.525 176.094 0.136 0.000 1.048 126 V CA -0.426 61.934 62.300 0.101 0.000 0.842 126 V CB 0.693 32.553 31.823 0.063 0.000 1.064 126 V HN 0.836 nan 8.190 nan 0.000 0.472 127 S N 4.191 120.015 115.700 0.207 0.000 2.478 127 S HA 0.453 4.924 4.470 0.000 0.000 0.312 127 S C 0.141 174.861 174.600 0.200 0.000 1.094 127 S CA -0.405 57.910 58.200 0.191 0.000 1.081 127 S CB 0.857 64.154 63.200 0.162 0.000 1.007 127 S HN 0.823 nan 8.310 nan 0.000 0.475 128 Q N 3.300 123.179 119.800 0.131 0.000 2.453 128 Q HA -0.237 4.103 4.340 0.000 0.000 0.294 128 Q C 0.141 176.193 176.000 0.086 0.000 1.295 128 Q CA 0.577 56.444 55.803 0.105 0.000 0.853 128 Q CB -1.567 27.239 28.738 0.114 0.000 1.193 128 Q HN 0.898 nan 8.270 nan 0.000 0.461 129 N N -1.859 116.885 118.700 0.073 0.000 2.857 129 N HA -0.206 4.534 4.740 0.000 0.000 0.242 129 N C -0.410 175.114 175.510 0.023 0.000 0.983 129 N CA 1.931 55.008 53.050 0.044 0.000 0.934 129 N CB -0.558 37.947 38.487 0.030 0.000 1.115 129 N HN 0.502 nan 8.380 nan 0.000 0.593 130 R N 1.313 121.833 120.500 0.034 0.000 2.349 130 R HA 0.293 4.633 4.340 0.000 0.000 0.299 130 R C 0.286 176.520 176.300 -0.110 0.000 1.027 130 R CA -0.330 55.721 56.100 -0.081 0.000 0.958 130 R CB 1.170 31.385 30.300 -0.140 0.000 1.047 130 R HN 0.157 nan 8.270 nan 0.000 0.468 131 E N 3.039 123.129 120.200 -0.184 0.000 2.089 131 E HA 0.121 4.471 4.350 0.000 0.000 0.284 131 E C -1.195 175.309 176.600 -0.160 0.000 1.023 131 E CA -0.302 56.045 56.400 -0.088 0.000 0.819 131 E CB 0.518 30.195 29.700 -0.039 0.000 1.076 131 E HN 0.379 nan 8.360 nan 0.000 0.396 132 Y N 3.768 124.106 120.300 0.065 0.000 2.420 132 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 132 Y C -0.206 175.762 175.900 0.114 0.000 1.094 132 Y CA -0.831 57.304 58.100 0.058 0.000 1.126 132 Y CB 1.107 39.556 38.460 -0.019 0.000 1.217 132 Y HN 0.400 nan 8.280 nan 0.000 0.462 133 F N 0.335 120.318 119.950 0.054 0.000 2.619 133 F HA 0.797 5.324 4.527 0.000 0.000 0.308 133 F C -1.725 174.055 175.800 -0.033 0.000 1.097 133 F CA -1.536 56.412 58.000 -0.086 0.000 0.953 133 F CB 1.766 40.735 39.000 -0.052 0.000 1.287 133 F HN 0.421 nan 8.300 nan 0.000 0.446 134 K N 2.506 122.851 120.400 -0.091 0.000 2.527 134 K HA 0.794 5.114 4.320 0.000 0.000 0.260 134 K C -2.225 174.505 176.600 0.217 0.000 0.937 134 K CA -0.875 55.400 56.287 -0.020 0.000 0.826 134 K CB 2.645 35.134 32.500 -0.018 0.000 1.359 134 K HN 0.669 nan 8.250 nan 0.000 0.434 135 I N 1.622 122.382 120.570 0.317 0.000 2.378 135 I HA 0.261 4.431 4.170 0.000 0.000 0.291 135 I C -0.693 175.683 176.117 0.432 0.000 0.992 135 I CA -0.343 61.244 61.300 0.479 0.000 1.154 135 I CB 2.200 40.562 38.000 0.604 0.000 1.315 135 I HN 0.608 nan 8.210 nan 0.000 0.448 136 T N 6.882 121.604 114.554 0.279 0.000 2.770 136 T HA 0.447 4.797 4.350 0.000 0.000 0.283 136 T C -0.486 173.997 174.700 -0.362 0.000 0.988 136 T CA -0.372 61.662 62.100 -0.110 0.000 0.957 136 T CB 1.015 69.726 68.868 -0.261 0.000 0.930 136 T HN 0.319 nan 8.240 nan 0.000 0.443 137 L N 5.282 126.113 121.223 -0.653 0.000 2.295 137 L HA 0.437 4.777 4.340 0.000 0.000 0.288 137 L C -1.238 175.411 176.870 -0.368 0.000 1.079 137 L CA -0.312 54.179 54.840 -0.581 0.000 0.830 137 L CB -0.432 41.031 42.059 -0.994 0.000 1.200 137 L HN 0.504 nan 8.230 nan 0.000 0.438 138 Y N 3.210 123.432 120.300 -0.131 0.000 2.320 138 Y HA 0.684 5.234 4.550 0.000 0.000 0.324 138 Y C 0.922 176.927 175.900 0.175 0.000 1.190 138 Y CA -0.326 57.739 58.100 -0.059 0.000 1.215 138 Y CB 1.847 40.019 38.460 -0.480 0.000 1.221 138 Y HN 0.674 nan 8.280 nan 0.000 0.486 139 G N 1.845 111.018 108.800 0.622 0.000 2.542 139 G HA2 0.429 4.389 3.960 0.000 0.000 0.311 139 G HA3 0.429 4.389 3.960 0.000 0.000 0.311 139 G C 0.120 175.375 174.900 0.592 0.000 1.298 139 G CA -0.778 44.651 45.100 0.550 0.000 0.973 139 G HN 0.582 nan 8.290 nan 0.000 0.487 140 R N 0.149 120.856 120.500 0.344 0.000 2.092 140 R HA 0.039 4.379 4.340 0.000 0.000 0.231 140 R C 1.857 178.258 176.300 0.168 0.000 1.119 140 R CA 1.876 57.981 56.100 0.009 0.000 0.970 140 R CB -0.228 30.018 30.300 -0.089 0.000 0.864 140 R HN 0.681 nan 8.270 nan 0.000 0.440 141 T N -3.148 111.477 114.554 0.118 0.000 2.922 141 T HA 0.297 4.648 4.350 0.000 0.000 0.281 141 T C 0.789 175.308 174.700 -0.302 0.000 1.005 141 T CA -0.842 61.206 62.100 -0.087 0.000 0.982 141 T CB 1.274 70.094 68.868 -0.079 0.000 1.158 141 T HN -0.049 nan 8.240 nan 0.000 0.566 142 K N 0.139 120.191 120.400 -0.579 0.000 2.097 142 K HA 0.029 4.349 4.320 0.000 0.000 0.206 142 K C 0.561 177.062 176.600 -0.165 0.000 1.049 142 K CA 1.292 57.263 56.287 -0.526 0.000 0.933 142 K CB 0.036 32.281 32.500 -0.426 0.000 0.717 142 K HN 0.607 nan 8.250 nan 0.000 0.442 143 E N -0.147 119.993 120.200 -0.099 0.000 2.340 143 E HA 0.388 4.738 4.350 0.000 0.000 0.273 143 E C -1.113 175.491 176.600 0.005 0.000 0.891 143 E CA -0.482 55.903 56.400 -0.025 0.000 0.757 143 E CB 2.252 31.930 29.700 -0.036 0.000 1.231 143 E HN -0.061 nan 8.360 nan 0.000 0.439 144 L N 0.563 121.804 121.223 0.029 0.000 2.299 144 L HA 0.503 4.843 4.340 0.000 0.000 0.268 144 L C 0.518 177.392 176.870 0.007 0.000 1.012 144 L CA -0.911 53.953 54.840 0.040 0.000 0.816 144 L CB 1.751 43.856 42.059 0.075 0.000 1.355 144 L HN 0.651 nan 8.230 nan 0.000 0.457 145 T N -2.936 111.623 114.554 0.009 0.000 2.860 145 T HA 0.043 4.393 4.350 0.000 0.000 0.299 145 T C 1.088 175.771 174.700 -0.028 0.000 1.045 145 T CA -0.114 61.980 62.100 -0.010 0.000 1.071 145 T CB 1.020 69.888 68.868 0.000 0.000 0.985 145 T HN 0.712 nan 8.240 nan 0.000 0.537 146 S N -0.394 115.280 115.700 -0.044 0.000 2.481 146 S HA -0.110 4.360 4.470 0.000 0.000 0.231 146 S C 1.712 176.297 174.600 -0.025 0.000 0.996 146 S CA 0.697 58.860 58.200 -0.062 0.000 0.942 146 S CB -0.614 62.544 63.200 -0.071 0.000 0.768 146 S HN 0.859 nan 8.310 nan 0.000 0.520 147 E N 1.546 121.739 120.200 -0.013 0.000 2.058 147 E HA -0.142 4.208 4.350 0.000 0.000 0.194 147 E C 1.887 178.489 176.600 0.003 0.000 0.997 147 E CA 1.386 57.784 56.400 -0.002 0.000 0.801 147 E CB -0.232 29.465 29.700 -0.005 0.000 0.746 147 E HN 0.614 nan 8.360 nan 0.000 0.450 148 L N 0.311 121.527 121.223 -0.011 0.000 2.179 148 L HA -0.095 4.245 4.340 0.000 0.000 0.208 148 L C 2.627 179.557 176.870 0.101 0.000 1.096 148 L CA 0.841 55.669 54.840 -0.020 0.000 0.779 148 L CB -0.189 41.816 42.059 -0.090 0.000 0.922 148 L HN 0.020 nan 8.230 nan 0.000 0.443 149 K N 0.087 120.552 120.400 0.109 0.000 2.057 149 K HA -0.180 4.140 4.320 0.000 0.000 0.206 149 K C 1.993 178.787 176.600 0.323 0.000 1.050 149 K CA 1.325 57.758 56.287 0.242 0.000 0.935 149 K CB -0.003 32.449 32.500 -0.079 0.000 0.715 149 K HN 0.115 nan 8.250 nan 0.000 0.439 150 E N 0.612 120.903 120.200 0.152 0.000 2.274 150 E HA -0.115 4.235 4.350 0.000 0.000 0.194 150 E C 1.488 178.175 176.600 0.145 0.000 0.996 150 E CA 0.666 57.149 56.400 0.139 0.000 0.840 150 E CB -0.083 29.655 29.700 0.063 0.000 0.772 150 E HN 0.190 nan 8.360 nan 0.000 0.491 151 N N -0.538 118.248 118.700 0.142 0.000 2.244 151 N HA -0.134 4.606 4.740 0.000 0.000 0.183 151 N C 1.350 176.990 175.510 0.216 0.000 1.016 151 N CA 0.764 53.893 53.050 0.132 0.000 0.866 151 N CB -0.134 38.394 38.487 0.068 0.000 0.980 151 N HN 0.217 nan 8.380 nan 0.000 0.430 152 F N 0.360 120.391 119.950 0.134 0.000 2.206 152 F HA 0.118 4.645 4.527 0.000 0.000 0.298 152 F C 1.778 177.706 175.800 0.214 0.000 1.090 152 F CA 0.882 58.992 58.000 0.184 0.000 1.323 152 F CB -0.045 39.065 39.000 0.184 0.000 1.028 152 F HN 0.009 nan 8.300 nan 0.000 0.492 153 I N 0.348 120.941 120.570 0.038 0.000 2.315 153 I HA -0.252 3.918 4.170 0.000 0.000 0.248 153 I C 2.574 178.657 176.117 -0.056 0.000 1.117 153 I CA 1.274 62.530 61.300 -0.075 0.000 1.404 153 I CB -0.512 37.563 38.000 0.125 0.000 1.071 153 I HN 0.095 nan 8.210 nan 0.000 0.419 154 R N 0.543 121.065 120.500 0.037 0.000 2.096 154 R HA -0.216 4.125 4.340 0.000 0.000 0.235 154 R C 2.302 178.635 176.300 0.056 0.000 1.127 154 R CA 1.656 57.784 56.100 0.047 0.000 0.968 154 R CB -0.293 30.054 30.300 0.078 0.000 0.861 154 R HN 0.261 nan 8.270 nan 0.000 0.440 155 F N 0.533 120.440 119.950 -0.071 0.000 2.259 155 F HA -0.006 4.521 4.527 0.000 0.000 0.298 155 F C 1.998 177.730 175.800 -0.113 0.000 1.088 155 F CA 1.215 59.174 58.000 -0.069 0.000 1.358 155 F CB -0.039 38.951 39.000 -0.017 0.000 1.040 155 F HN -0.053 nan 8.300 nan 0.000 0.505 156 S N 0.232 115.786 115.700 -0.243 0.000 2.368 156 S HA -0.135 4.335 4.470 0.000 0.000 0.224 156 S C 1.994 176.465 174.600 -0.214 0.000 1.029 156 S CA 0.856 58.870 58.200 -0.310 0.000 0.988 156 S CB -0.233 62.707 63.200 -0.433 0.000 0.838 156 S HN 0.256 nan 8.310 nan 0.000 0.462 157 K N 1.766 122.071 120.400 -0.159 0.000 2.148 157 K HA -0.003 4.317 4.320 0.000 0.000 0.204 157 K C 2.437 178.960 176.600 -0.127 0.000 1.050 157 K CA 1.298 57.522 56.287 -0.105 0.000 0.942 157 K CB -0.596 31.868 32.500 -0.060 0.000 0.724 157 K HN 0.538 nan 8.250 nan 0.000 0.446 158 S N 0.591 116.184 115.700 -0.178 0.000 2.474 158 S HA -0.038 4.432 4.470 0.000 0.000 0.235 158 S C 1.787 176.235 174.600 -0.253 0.000 0.997 158 S CA 0.644 58.728 58.200 -0.194 0.000 0.949 158 S CB -0.260 62.824 63.200 -0.194 0.000 0.766 158 S HN 0.218 nan 8.310 nan 0.000 0.517 159 L N 0.302 121.346 121.223 -0.298 0.000 2.640 159 L HA 0.435 4.775 4.340 0.000 0.000 0.230 159 L C 1.800 178.600 176.870 -0.117 0.000 1.123 159 L CA 0.337 55.021 54.840 -0.261 0.000 0.900 159 L CB -0.012 41.866 42.059 -0.301 0.000 1.146 159 L HN 0.575 nan 8.230 nan 0.000 0.484 160 G N 0.216 108.965 108.800 -0.085 0.000 2.231 160 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 160 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 160 G C 0.141 175.027 174.900 -0.023 0.000 0.996 160 G CA -0.584 44.491 45.100 -0.041 0.000 0.645 160 G HN 0.117 nan 8.290 nan 0.000 0.498 161 L N 2.860 124.072 121.223 -0.019 0.000 2.360 161 L HA 0.428 4.768 4.340 0.000 0.000 0.276 161 L C -1.334 175.516 176.870 -0.033 0.000 1.121 161 L CA -1.810 52.999 54.840 -0.052 0.000 0.845 161 L CB 0.972 42.994 42.059 -0.061 0.000 1.143 161 L HN 0.058 nan 8.230 nan 0.000 0.452 162 P HA 0.126 nan 4.420 nan 0.000 0.306 162 P C 0.346 177.690 177.300 0.073 0.000 1.309 162 P CA -0.633 62.497 63.100 0.050 0.000 0.759 162 P CB 0.760 32.511 31.700 0.084 0.000 1.314 163 E N 0.366 120.604 120.200 0.063 0.000 2.077 163 E HA -0.222 4.128 4.350 0.000 0.000 0.193 163 E C 1.344 177.974 176.600 0.050 0.000 0.989 163 E CA 1.425 57.860 56.400 0.057 0.000 0.800 163 E CB -0.384 29.345 29.700 0.049 0.000 0.746 163 E HN 0.375 nan 8.360 nan 0.000 0.452 164 N N -0.296 118.427 118.700 0.038 0.000 2.571 164 N HA -0.162 4.578 4.740 0.000 0.000 0.189 164 N C 0.782 176.176 175.510 -0.192 0.000 1.154 164 N CA 0.872 53.884 53.050 -0.063 0.000 0.907 164 N CB -0.218 38.209 38.487 -0.099 0.000 0.977 164 N HN 0.381 nan 8.380 nan 0.000 0.449 165 H N -0.327 118.728 119.070 -0.025 0.000 2.755 165 H HA 0.374 4.930 4.556 0.000 0.000 0.273 165 H C -0.071 175.219 175.328 -0.063 0.000 1.055 165 H CA -0.251 55.769 56.048 -0.047 0.000 1.191 165 H CB 1.245 30.968 29.762 -0.066 0.000 1.536 165 H HN 0.156 nan 8.280 nan 0.000 0.529 166 I N 2.494 123.077 120.570 0.022 0.000 2.362 166 I HA 0.183 4.354 4.170 0.000 0.000 0.289 166 I C -0.030 176.038 176.117 -0.081 0.000 0.994 166 I CA -0.911 60.359 61.300 -0.051 0.000 1.158 166 I CB 1.832 39.789 38.000 -0.072 0.000 1.315 166 I HN -0.206 nan 8.210 nan 0.000 0.451 167 V N 2.621 122.442 119.914 -0.155 0.000 2.864 167 V HA 0.613 4.733 4.120 0.000 0.000 0.314 167 V C -1.033 174.861 176.094 -0.333 0.000 1.073 167 V CA -0.802 61.427 62.300 -0.117 0.000 0.956 167 V CB 2.012 33.826 31.823 -0.016 0.000 1.023 167 V HN 0.450 nan 8.190 nan 0.000 0.435 168 F N 2.487 122.493 119.950 0.094 0.000 2.434 168 F HA 0.664 5.191 4.527 0.000 0.000 0.355 168 F C -2.191 173.641 175.800 0.053 0.000 1.115 168 F CA -1.984 56.058 58.000 0.069 0.000 1.010 168 F CB 1.559 40.599 39.000 0.066 0.000 1.234 168 F HN 0.377 nan 8.300 nan 0.000 0.439 169 P HA 0.071 nan 4.420 nan 0.000 0.268 169 P C -0.621 176.753 177.300 0.123 0.000 1.208 169 P CA -0.247 62.931 63.100 0.131 0.000 0.777 169 P CB 0.726 32.492 31.700 0.110 0.000 0.875 170 V N 5.166 125.142 119.914 0.103 0.000 2.408 170 V HA 0.198 4.318 4.120 0.000 0.000 0.267 170 V C -1.936 174.194 176.094 0.061 0.000 1.047 170 V CA -1.608 60.737 62.300 0.075 0.000 0.937 170 V CB 0.567 32.429 31.823 0.066 0.000 0.999 170 V HN 0.569 nan 8.190 nan 0.000 0.472 171 P HA 0.291 nan 4.420 nan 0.000 0.267 171 P C -0.361 176.937 177.300 -0.003 0.000 1.200 171 P CA 0.254 63.361 63.100 0.011 0.000 0.772 171 P CB 0.519 32.201 31.700 -0.030 0.000 0.855 172 I N -1.713 118.850 120.570 -0.011 0.000 3.467 172 I HA 0.516 4.686 4.170 0.000 0.000 0.314 172 I C -0.157 175.924 176.117 -0.059 0.000 1.177 172 I CA -0.802 60.465 61.300 -0.054 0.000 0.943 172 I CB 1.888 39.830 38.000 -0.096 0.000 1.338 172 I HN 0.001 nan 8.210 nan 0.000 0.482 173 D N -0.328 120.010 120.400 -0.104 0.000 2.422 173 D HA 0.086 4.727 4.640 0.000 0.000 0.218 173 D C 0.028 176.269 176.300 -0.097 0.000 1.047 173 D CA 0.610 54.563 54.000 -0.079 0.000 0.885 173 D CB 0.260 41.013 40.800 -0.079 0.000 1.035 173 D HN 0.496 nan 8.370 nan 0.000 0.502 174 Q N -0.191 119.480 119.800 -0.216 0.000 2.352 174 Q HA 0.264 4.604 4.340 0.000 0.000 0.260 174 Q C 1.049 176.989 176.000 -0.100 0.000 0.976 174 Q CA -0.111 55.539 55.803 -0.256 0.000 0.881 174 Q CB 1.066 29.363 28.738 -0.735 0.000 1.235 174 Q HN 0.121 nan 8.270 nan 0.000 0.419 175 c N -0.054 118.546 118.600 0.001 0.000 5.885 175 c HA -0.340 4.230 4.570 0.000 0.000 0.328 175 c C 1.918 176.039 174.090 0.052 0.000 2.433 175 c CA 1.122 57.479 56.329 0.046 0.000 2.197 175 c CB -2.355 40.192 42.510 0.062 0.000 3.236 175 c HN 1.042 nan 8.230 nan 0.000 0.260 176 I N 0.083 120.693 120.570 0.065 0.000 2.614 176 I HA 0.094 4.264 4.170 0.000 0.000 0.258 176 I C -0.053 176.133 176.117 0.116 0.000 1.189 176 I CA 1.772 63.130 61.300 0.097 0.000 1.462 176 I CB -0.403 37.710 38.000 0.187 0.000 1.092 176 I HN 0.405 nan 8.210 nan 0.000 0.442 177 D N 2.460 122.925 120.400 0.107 0.000 2.373 177 D HA 0.594 5.234 4.640 0.000 0.000 0.227 177 D C 0.150 176.486 176.300 0.060 0.000 1.091 177 D CA 0.158 54.218 54.000 0.100 0.000 0.840 177 D CB 1.700 42.548 40.800 0.081 0.000 1.060 177 D HN 0.448 nan 8.370 nan 0.000 0.502 178 G N 0.000 108.830 108.800 0.049 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.124 45.100 0.040 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925