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 2is5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASDKFNQFIN RVLSHEGGYA NHPXXXGGET NWGITKRTAQ ANGYNGSXRA DATA SEQUENCE XTREQAISIY RKAFWERYRA DQXPEAVAFQ FFDACVNHGY GNAARXLQRA DATA SEQUENCE AGVPDDGVIG AVSLKAINSL PENDLLLRFN AERLVFYTKL GTFTSFGKGW DATA SEQUENCE VRRVAQNLIH ASA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.773 177.584 0.315 0.000 1.274 1 A CA 0.000 52.276 52.037 0.399 0.000 0.836 1 A CB 0.000 19.313 19.000 0.522 0.000 0.831 2 S N 1.144 116.945 115.700 0.169 0.000 2.359 2 S HA -0.202 4.269 4.470 0.002 0.000 0.224 2 S C 1.261 175.905 174.600 0.074 0.000 1.035 2 S CA 2.047 60.312 58.200 0.108 0.000 1.018 2 S CB -0.540 62.705 63.200 0.075 0.000 0.876 2 S HN 0.391 nan 8.310 nan 0.000 0.448 3 D N 1.255 121.691 120.400 0.060 0.000 2.194 3 D HA 0.068 4.710 4.640 0.002 0.000 0.204 3 D C 1.892 178.196 176.300 0.007 0.000 0.964 3 D CA 0.879 54.892 54.000 0.022 0.000 0.846 3 D CB -0.293 40.523 40.800 0.027 0.000 0.962 3 D HN 0.536 nan 8.370 nan 0.000 0.490 4 K N -0.260 120.181 120.400 0.069 0.000 2.057 4 K HA -0.158 4.163 4.320 0.002 0.000 0.207 4 K C 1.974 178.496 176.600 -0.130 0.000 1.049 4 K CA 0.776 57.122 56.287 0.098 0.000 0.931 4 K CB -0.213 32.472 32.500 0.308 0.000 0.714 4 K HN 0.067 nan 8.250 nan 0.000 0.440 5 F N 2.484 122.097 119.950 -0.562 0.000 2.134 5 F HA -0.191 4.337 4.527 0.002 0.000 0.299 5 F C 1.710 177.201 175.800 -0.514 0.000 1.097 5 F CA 1.520 58.809 58.000 -1.185 0.000 1.264 5 F CB -0.388 37.717 39.000 -1.492 0.000 1.001 5 F HN 0.121 nan 8.300 nan 0.000 0.479 6 N N 0.545 118.988 118.700 -0.430 0.000 2.104 6 N HA -0.212 4.529 4.740 0.002 0.000 0.190 6 N C 1.912 177.216 175.510 -0.342 0.000 1.024 6 N CA 1.579 54.392 53.050 -0.396 0.000 0.853 6 N CB -0.777 37.614 38.487 -0.159 0.000 1.008 6 N HN 0.515 nan 8.380 nan 0.000 0.424 7 Q N -0.361 119.313 119.800 -0.210 0.000 2.061 7 Q HA -0.128 4.214 4.340 0.002 0.000 0.204 7 Q C 1.922 177.839 176.000 -0.139 0.000 0.984 7 Q CA 1.144 56.873 55.803 -0.123 0.000 0.846 7 Q CB -0.238 28.483 28.738 -0.029 0.000 0.902 7 Q HN 0.344 nan 8.270 nan 0.000 0.421 8 F N 0.816 120.559 119.950 -0.345 0.000 2.046 8 F HA -0.279 4.249 4.527 0.002 0.000 0.297 8 F C 2.087 177.644 175.800 -0.406 0.000 1.123 8 F CA 1.271 59.094 58.000 -0.296 0.000 1.199 8 F CB -0.300 38.457 39.000 -0.404 0.000 0.972 8 F HN 0.046 nan 8.300 nan 0.000 0.474 9 I N 1.336 121.551 120.570 -0.593 0.000 2.264 9 I HA -0.319 3.853 4.170 0.002 0.000 0.248 9 I C 1.721 177.510 176.117 -0.546 0.000 1.111 9 I CA 1.737 62.596 61.300 -0.735 0.000 1.382 9 I CB -1.010 36.394 38.000 -0.994 0.000 1.060 9 I HN 0.207 nan 8.210 nan 0.000 0.418 10 N N -0.340 118.111 118.700 -0.414 0.000 2.459 10 N HA -0.057 4.684 4.740 0.002 0.000 0.181 10 N C 1.721 177.090 175.510 -0.235 0.000 1.046 10 N CA 0.535 53.422 53.050 -0.271 0.000 0.904 10 N CB -0.056 38.328 38.487 -0.172 0.000 0.964 10 N HN 0.307 nan 8.380 nan 0.000 0.444 11 R N -0.061 120.259 120.500 -0.300 0.000 2.119 11 R HA 0.019 4.361 4.340 0.002 0.000 0.222 11 R C 1.519 177.573 176.300 -0.411 0.000 1.088 11 R CA 1.146 57.054 56.100 -0.319 0.000 0.984 11 R CB 0.135 30.254 30.300 -0.302 0.000 0.884 11 R HN 0.264 nan 8.270 nan 0.000 0.447 12 V N -2.337 117.272 119.914 -0.509 0.000 3.645 12 V HA 0.244 4.365 4.120 0.002 0.000 0.275 12 V C 0.216 176.138 176.094 -0.286 0.000 1.356 12 V CA -0.253 61.768 62.300 -0.465 0.000 1.051 12 V CB 0.267 31.672 31.823 -0.696 0.000 0.828 12 V HN -0.046 nan 8.190 nan 0.000 0.441 13 L N 1.756 122.801 121.223 -0.297 0.000 2.296 13 L HA 0.720 5.062 4.340 0.002 0.000 0.286 13 L C 0.361 177.185 176.870 -0.077 0.000 1.023 13 L CA -0.020 54.733 54.840 -0.146 0.000 0.812 13 L CB 1.626 43.568 42.059 -0.196 0.000 1.223 13 L HN 0.267 nan 8.230 nan 0.000 0.421 14 S N 2.698 118.427 115.700 0.048 0.000 2.589 14 S HA 0.097 4.568 4.470 0.002 0.000 0.265 14 S C 0.725 175.436 174.600 0.184 0.000 1.342 14 S CA 0.202 58.467 58.200 0.109 0.000 1.005 14 S CB 0.367 63.625 63.200 0.097 0.000 0.909 14 S HN 0.782 nan 8.310 nan 0.000 0.555 15 H N 0.507 119.692 119.070 0.192 0.000 2.526 15 H HA 0.266 4.823 4.556 0.002 0.000 0.274 15 H C 0.094 175.611 175.328 0.315 0.000 0.999 15 H CA 0.115 56.343 56.048 0.300 0.000 1.157 15 H CB 0.119 29.969 29.762 0.146 0.000 1.407 15 H HN 0.612 nan 8.280 nan 0.000 0.568 16 E N -0.382 119.942 120.200 0.206 0.000 2.166 16 E HA 0.320 4.672 4.350 0.002 0.000 0.275 16 E C 0.523 176.801 176.600 -0.536 0.000 0.941 16 E CA -0.616 55.729 56.400 -0.092 0.000 0.784 16 E CB 1.984 31.650 29.700 -0.057 0.000 1.115 16 E HN 0.217 nan 8.360 nan 0.000 0.399 17 G N 2.461 110.567 108.800 -1.158 0.000 2.421 17 G HA2 0.030 3.991 3.960 0.002 0.000 0.217 17 G HA3 0.030 3.991 3.960 0.002 0.000 0.217 17 G C 1.116 175.553 174.900 -0.771 0.000 1.143 17 G CA 0.120 44.077 45.100 -1.905 0.000 0.784 17 G HN 0.935 nan 8.290 nan 0.000 0.541 18 G N -0.723 107.825 108.800 -0.421 0.000 2.323 18 G HA2 -0.319 3.642 3.960 0.002 0.000 0.292 18 G HA3 -0.319 3.642 3.960 0.002 0.000 0.292 18 G C 0.164 174.965 174.900 -0.166 0.000 1.040 18 G CA 0.251 45.224 45.100 -0.211 0.000 0.942 18 G HN 0.891 nan 8.290 nan 0.000 0.506 19 Y N 0.251 120.396 120.300 -0.258 0.000 2.811 19 Y HA 0.337 4.890 4.550 0.004 0.000 0.334 19 Y C 0.388 176.213 175.900 -0.124 0.000 1.247 19 Y CA 0.403 58.401 58.100 -0.171 0.000 1.526 19 Y CB 0.472 38.852 38.460 -0.133 0.000 1.284 19 Y HN 0.997 nan 8.280 nan 0.000 0.586 20 A N 5.905 128.154 122.820 -0.953 0.000 2.427 20 A HA 0.407 4.728 4.320 0.002 0.000 0.298 20 A C -1.367 175.564 177.584 -1.088 0.000 1.036 20 A CA -0.989 50.530 52.037 -0.865 0.000 0.701 20 A CB 0.984 19.684 19.000 -0.499 0.000 1.250 20 A HN 0.802 nan 8.150 nan 0.000 0.412 21 N N 1.001 119.194 118.700 -0.845 0.000 2.509 21 N HA 0.398 5.140 4.740 0.002 0.000 0.287 21 N C -0.941 174.252 175.510 -0.529 0.000 1.121 21 N CA -0.072 52.696 53.050 -0.471 0.000 0.977 21 N CB 0.496 38.918 38.487 -0.108 0.000 1.167 21 N HN 0.597 nan 8.380 nan 0.000 0.476 22 H N 1.496 120.520 119.070 -0.078 0.000 2.541 22 H HA 0.364 4.922 4.556 0.003 0.000 0.246 22 H C -1.738 173.581 175.328 -0.016 0.000 1.341 22 H CA -0.813 55.207 56.048 -0.046 0.000 1.469 22 H CB -0.102 29.632 29.762 -0.046 0.000 1.472 22 H HN 0.629 nan 8.280 nan 0.000 0.503 28 G N 0.400 109.232 108.800 0.052 0.000 3.189 28 G HA2 0.325 4.287 3.960 0.002 0.000 0.225 28 G HA3 0.325 4.287 3.960 0.002 0.000 0.225 28 G C 0.320 175.292 174.900 0.120 0.000 1.159 28 G CA 0.306 45.423 45.100 0.029 0.000 0.763 28 G HN 0.396 nan 8.290 nan 0.000 0.549 29 E N 1.123 121.406 120.200 0.138 0.000 2.465 29 E HA 0.192 4.543 4.350 0.002 0.000 0.260 29 E C -0.651 176.000 176.600 0.086 0.000 0.980 29 E CA 0.435 56.902 56.400 0.113 0.000 0.927 29 E CB 0.374 30.139 29.700 0.107 0.000 0.934 29 E HN 0.043 nan 8.360 nan 0.000 0.459 30 T N 4.718 119.262 114.554 -0.017 0.000 2.886 30 T HA 0.387 4.738 4.350 0.002 0.000 0.292 30 T C -0.931 173.757 174.700 -0.019 0.000 1.012 30 T CA -0.862 61.245 62.100 0.013 0.000 0.982 30 T CB 1.283 70.174 68.868 0.038 0.000 1.018 30 T HN 0.360 nan 8.240 nan 0.000 0.451 31 N N 0.467 119.228 118.700 0.102 0.000 2.287 31 N HA 0.306 5.048 4.740 0.002 0.000 0.289 31 N C -1.114 174.495 175.510 0.165 0.000 1.066 31 N CA -0.818 52.283 53.050 0.084 0.000 0.841 31 N CB 1.213 39.861 38.487 0.268 0.000 1.599 31 N HN 0.895 nan 8.380 nan 0.000 0.476 32 W N 1.992 123.352 121.300 0.101 0.000 3.834 32 W HA -0.190 4.470 4.660 0.001 0.000 0.320 32 W C 1.283 177.920 176.519 0.197 0.000 1.201 32 W CA 0.708 58.133 57.345 0.133 0.000 0.701 32 W CB -1.668 27.868 29.460 0.127 0.000 2.264 32 W HN 0.941 nan 8.180 nan 0.000 1.413 33 G N -0.834 108.107 108.800 0.235 0.000 2.143 33 G HA2 -0.297 3.665 3.960 0.002 0.000 0.249 33 G HA3 -0.297 3.665 3.960 0.002 0.000 0.249 33 G C -0.039 174.961 174.900 0.166 0.000 0.981 33 G CA -0.026 45.197 45.100 0.204 0.000 0.665 33 G HN 0.460 nan 8.290 nan 0.000 0.528 34 I N 1.720 122.370 120.570 0.133 0.000 2.433 34 I HA 0.458 4.629 4.170 0.002 0.000 0.292 34 I C 1.000 177.161 176.117 0.074 0.000 1.001 34 I CA -0.455 60.874 61.300 0.048 0.000 1.119 34 I CB 1.969 39.944 38.000 -0.041 0.000 1.289 34 I HN 0.236 nan 8.210 nan 0.000 0.438 35 T N 1.101 115.698 114.554 0.072 0.000 2.847 35 T HA 0.252 4.603 4.350 0.002 0.000 0.279 35 T C 0.946 175.708 174.700 0.105 0.000 0.984 35 T CA -0.627 61.522 62.100 0.083 0.000 0.988 35 T CB 1.679 70.588 68.868 0.069 0.000 1.040 35 T HN 0.639 nan 8.240 nan 0.000 0.528 36 K N 0.173 120.642 120.400 0.116 0.000 2.057 36 K HA -0.137 4.185 4.320 0.002 0.000 0.207 36 K C 3.004 179.675 176.600 0.117 0.000 1.049 36 K CA 1.481 57.850 56.287 0.136 0.000 0.931 36 K CB -0.593 31.985 32.500 0.129 0.000 0.714 36 K HN 0.660 nan 8.250 nan 0.000 0.440 37 R N 0.503 121.060 120.500 0.095 0.000 2.097 37 R HA -0.153 4.188 4.340 0.002 0.000 0.236 37 R C 2.328 178.685 176.300 0.095 0.000 1.135 37 R CA 2.512 58.664 56.100 0.087 0.000 0.934 37 R CB -2.046 28.301 30.300 0.079 0.000 0.846 37 R HN 0.401 nan 8.270 nan 0.000 0.431 38 T N 0.460 115.077 114.554 0.106 0.000 2.684 38 T HA -0.072 4.279 4.350 0.002 0.000 0.267 38 T C 2.371 177.125 174.700 0.089 0.000 1.036 38 T CA 1.930 64.098 62.100 0.113 0.000 1.148 38 T CB -0.670 68.288 68.868 0.150 0.000 0.863 38 T HN 0.748 nan 8.240 nan 0.000 0.436 39 A N 1.488 124.369 122.820 0.101 0.000 1.865 39 A HA -0.224 4.098 4.320 0.002 0.000 0.217 39 A C 2.298 179.978 177.584 0.161 0.000 1.191 39 A CA 1.838 53.960 52.037 0.142 0.000 0.623 39 A CB -0.781 18.356 19.000 0.227 0.000 0.826 39 A HN 0.576 nan 8.150 nan 0.000 0.444 40 Q N -0.938 118.943 119.800 0.135 0.000 2.167 40 Q HA -0.012 4.329 4.340 0.002 0.000 0.202 40 Q C 2.302 178.343 176.000 0.069 0.000 0.970 40 Q CA 1.005 56.867 55.803 0.098 0.000 0.855 40 Q CB -0.351 28.433 28.738 0.078 0.000 0.911 40 Q HN 0.696 nan 8.270 nan 0.000 0.438 41 A N 1.169 124.028 122.820 0.065 0.000 2.070 41 A HA -0.151 4.170 4.320 0.002 0.000 0.220 41 A C 0.863 178.464 177.584 0.027 0.000 1.159 41 A CA 1.348 53.411 52.037 0.042 0.000 0.656 41 A CB -0.150 18.877 19.000 0.045 0.000 0.800 41 A HN 0.323 nan 8.150 nan 0.000 0.453 42 N N -1.689 117.036 118.700 0.042 0.000 2.480 42 N HA 0.410 5.151 4.740 0.002 0.000 0.281 42 N C 0.660 176.207 175.510 0.061 0.000 1.381 42 N CA 0.632 53.699 53.050 0.030 0.000 0.903 42 N CB 0.955 39.448 38.487 0.010 0.000 1.274 42 N HN 0.423 nan 8.380 nan 0.000 0.505 43 G N 0.359 109.198 108.800 0.065 0.000 2.179 43 G HA2 -0.349 3.612 3.960 0.002 0.000 0.260 43 G HA3 -0.349 3.612 3.960 0.002 0.000 0.260 43 G C -0.274 174.684 174.900 0.096 0.000 0.977 43 G CA -0.088 45.051 45.100 0.064 0.000 0.641 43 G HN 0.489 nan 8.290 nan 0.000 0.533 44 Y N 1.985 122.294 120.300 0.015 0.000 2.518 44 Y HA 0.481 5.032 4.550 0.002 0.000 0.344 44 Y C 1.013 176.932 175.900 0.031 0.000 0.982 44 Y CA 0.288 58.402 58.100 0.024 0.000 1.234 44 Y CB 0.394 38.872 38.460 0.030 0.000 1.114 44 Y HN 0.028 nan 8.280 nan 0.000 0.515 45 N N 2.496 121.017 118.700 -0.298 0.000 2.235 45 N HA 0.199 4.940 4.740 0.002 0.000 0.209 45 N C 0.679 176.001 175.510 -0.314 0.000 1.122 45 N CA 0.327 53.251 53.050 -0.211 0.000 0.845 45 N CB 0.994 39.412 38.487 -0.114 0.000 1.004 45 N HN 0.826 nan 8.380 nan 0.000 0.499 46 G N 0.335 108.706 108.800 -0.714 0.000 2.525 46 G HA2 0.395 4.357 3.960 0.002 0.000 0.287 46 G HA3 0.395 4.357 3.960 0.002 0.000 0.287 46 G C 0.456 175.267 174.900 -0.149 0.000 1.350 46 G CA -0.030 44.776 45.100 -0.490 0.000 1.039 46 G HN 0.439 nan 8.290 nan 0.000 0.513 53 R N 0.368 120.274 120.500 -0.989 0.000 2.105 53 R HA -0.125 4.217 4.340 0.002 0.000 0.239 53 R C 1.648 177.535 176.300 -0.688 0.000 1.135 53 R CA 2.261 57.456 56.100 -1.508 0.000 0.967 53 R CB -0.337 29.185 30.300 -1.297 0.000 0.861 53 R HN 0.743 nan 8.270 nan 0.000 0.442 54 E N 0.396 120.359 120.200 -0.395 0.000 2.077 54 E HA -0.202 4.149 4.350 0.002 0.000 0.193 54 E C 2.039 178.541 176.600 -0.165 0.000 0.989 54 E CA 1.500 57.776 56.400 -0.208 0.000 0.800 54 E CB -0.057 29.572 29.700 -0.118 0.000 0.746 54 E HN 0.464 nan 8.360 nan 0.000 0.452 55 Q N -0.191 119.487 119.800 -0.204 0.000 2.119 55 Q HA -0.047 4.295 4.340 0.002 0.000 0.201 55 Q C 2.231 178.098 176.000 -0.220 0.000 0.972 55 Q CA 1.232 56.929 55.803 -0.176 0.000 0.847 55 Q CB -0.194 28.419 28.738 -0.208 0.000 0.903 55 Q HN 0.309 nan 8.270 nan 0.000 0.433 56 A N 1.157 123.787 122.820 -0.316 0.000 1.883 56 A HA -0.204 4.118 4.320 0.002 0.000 0.217 56 A C 2.053 179.679 177.584 0.070 0.000 1.186 56 A CA 1.274 53.204 52.037 -0.178 0.000 0.624 56 A CB -0.725 18.150 19.000 -0.209 0.000 0.822 56 A HN 0.312 nan 8.150 nan 0.000 0.444 57 I N -0.183 120.429 120.570 0.070 0.000 2.208 57 I HA -0.261 3.911 4.170 0.002 0.000 0.245 57 I C 2.696 178.988 176.117 0.291 0.000 1.097 57 I CA 1.537 62.991 61.300 0.257 0.000 1.363 57 I CB -0.363 37.684 38.000 0.079 0.000 1.051 57 I HN 0.245 nan 8.210 nan 0.000 0.413 58 S N 0.814 116.584 115.700 0.116 0.000 2.374 58 S HA -0.172 4.300 4.470 0.002 0.000 0.227 58 S C 1.965 176.601 174.600 0.061 0.000 1.037 58 S CA 1.426 59.670 58.200 0.075 0.000 1.024 58 S CB -0.336 62.884 63.200 0.033 0.000 0.861 58 S HN 0.345 nan 8.310 nan 0.000 0.456 59 I N -0.284 120.306 120.570 0.032 0.000 2.233 59 I HA -0.164 4.008 4.170 0.002 0.000 0.243 59 I C 2.000 178.148 176.117 0.052 0.000 1.093 59 I CA 1.237 62.527 61.300 -0.017 0.000 1.380 59 I CB -0.382 37.545 38.000 -0.122 0.000 1.067 59 I HN 0.238 nan 8.210 nan 0.000 0.413 60 Y N 0.661 121.103 120.300 0.237 0.000 2.224 60 Y HA -0.232 4.320 4.550 0.003 0.000 0.289 60 Y C 2.715 178.766 175.900 0.252 0.000 1.146 60 Y CA 1.345 59.689 58.100 0.407 0.000 1.182 60 Y CB -0.594 38.226 38.460 0.601 0.000 0.983 60 Y HN 0.054 nan 8.280 nan 0.000 0.524 61 R N 0.728 121.288 120.500 0.100 0.000 2.091 61 R HA -0.214 4.127 4.340 0.002 0.000 0.238 61 R C 1.918 178.133 176.300 -0.143 0.000 1.136 61 R CA 2.025 57.815 56.100 -0.517 0.000 0.959 61 R CB -0.065 29.924 30.300 -0.517 0.000 0.856 61 R HN 0.305 nan 8.270 nan 0.000 0.437 62 K N -0.693 119.683 120.400 -0.040 0.000 2.044 62 K HA 0.028 4.350 4.320 0.002 0.000 0.204 62 K C 2.047 178.603 176.600 -0.073 0.000 1.049 62 K CA 1.128 57.383 56.287 -0.053 0.000 0.945 62 K CB -0.026 32.446 32.500 -0.046 0.000 0.724 62 K HN 0.168 nan 8.250 nan 0.000 0.440 63 A N 0.210 122.999 122.820 -0.050 0.000 2.016 63 A HA -0.058 4.263 4.320 0.002 0.000 0.217 63 A C 1.751 179.201 177.584 -0.223 0.000 1.162 63 A CA 0.962 52.854 52.037 -0.242 0.000 0.662 63 A CB -0.215 18.602 19.000 -0.305 0.000 0.812 63 A HN 0.316 nan 8.150 nan 0.000 0.450 64 F N -2.285 117.704 119.950 0.064 0.000 2.482 64 F HA 0.184 4.713 4.527 0.002 0.000 0.278 64 F C 2.007 178.013 175.800 0.344 0.000 0.969 64 F CA 0.415 58.652 58.000 0.396 0.000 1.223 64 F CB -0.533 38.921 39.000 0.756 0.000 1.140 64 F HN 0.365 nan 8.300 nan 0.000 0.672 65 W N 1.789 123.101 121.300 0.019 0.000 2.379 65 W HA -0.131 4.531 4.660 0.003 0.000 0.307 65 W C 1.934 178.297 176.519 -0.262 0.000 1.200 65 W CA 2.193 59.398 57.345 -0.234 0.000 1.297 65 W CB -0.206 29.048 29.460 -0.342 0.000 1.140 65 W HN 0.183 nan 8.180 nan 0.000 0.507 66 E N -0.149 120.022 120.200 -0.049 0.000 2.046 66 E HA -0.240 4.112 4.350 0.002 0.000 0.190 66 E C 2.236 178.698 176.600 -0.230 0.000 0.982 66 E CA 1.180 57.496 56.400 -0.140 0.000 0.800 66 E CB -0.428 29.216 29.700 -0.094 0.000 0.756 66 E HN 0.139 nan 8.360 nan 0.000 0.449 67 R N 0.002 120.329 120.500 -0.288 0.000 2.073 67 R HA -0.153 4.189 4.340 0.002 0.000 0.234 67 R C 1.109 177.065 176.300 -0.574 0.000 1.134 67 R CA 1.453 57.254 56.100 -0.499 0.000 0.952 67 R CB -0.037 29.811 30.300 -0.752 0.000 0.850 67 R HN 0.197 nan 8.270 nan 0.000 0.433 68 Y N 0.083 120.271 120.300 -0.186 0.000 2.524 68 Y HA 0.338 4.889 4.550 0.002 0.000 0.266 68 Y C -0.054 175.679 175.900 -0.277 0.000 1.180 68 Y CA -0.287 57.722 58.100 -0.152 0.000 1.244 68 Y CB 0.336 38.814 38.460 0.031 0.000 1.125 68 Y HN 0.014 nan 8.280 nan 0.000 0.524 69 R N -0.489 119.849 120.500 -0.270 0.000 3.333 69 R HA -0.257 4.084 4.340 0.002 0.000 0.256 69 R C 1.167 177.155 176.300 -0.520 0.000 1.010 69 R CA 0.390 56.268 56.100 -0.371 0.000 0.680 69 R CB -1.673 28.483 30.300 -0.239 0.000 1.102 69 R HN 0.414 nan 8.270 nan 0.000 0.440 70 A N 0.984 123.331 122.820 -0.788 0.000 2.119 70 A HA -0.158 4.163 4.320 0.002 0.000 0.217 70 A C 1.836 178.723 177.584 -1.161 0.000 1.153 70 A CA 1.347 52.865 52.037 -0.866 0.000 0.692 70 A CB -0.135 18.274 19.000 -0.984 0.000 0.799 70 A HN 0.604 nan 8.150 nan 0.000 0.458 71 D N -0.141 119.355 120.400 -1.507 0.000 2.264 71 D HA -0.126 4.515 4.640 0.002 0.000 0.208 71 D C 0.929 176.968 176.300 -0.435 0.000 0.966 71 D CA 0.700 54.118 54.000 -0.969 0.000 0.864 71 D CB -0.269 40.183 40.800 -0.581 0.000 0.933 71 D HN 0.596 nan 8.370 nan 0.000 0.499 75 E N 1.138 121.331 120.200 -0.012 0.000 2.070 75 E HA -0.242 4.110 4.350 0.002 0.000 0.197 75 E C 1.504 178.092 176.600 -0.019 0.000 1.004 75 E CA 1.783 58.146 56.400 -0.062 0.000 0.805 75 E CB -0.066 29.616 29.700 -0.030 0.000 0.744 75 E HN 0.539 nan 8.360 nan 0.000 0.451 76 A N 0.303 123.197 122.820 0.123 0.000 1.972 76 A HA -0.117 4.204 4.320 0.002 0.000 0.219 76 A C 2.351 180.059 177.584 0.207 0.000 1.169 76 A CA 1.332 53.519 52.037 0.250 0.000 0.635 76 A CB -0.414 18.707 19.000 0.202 0.000 0.810 76 A HN 0.233 nan 8.150 nan 0.000 0.446 77 V N -0.315 119.659 119.914 0.100 0.000 2.379 77 V HA -0.193 3.928 4.120 0.002 0.000 0.245 77 V C 3.025 179.202 176.094 0.138 0.000 1.044 77 V CA 1.773 64.093 62.300 0.034 0.000 1.036 77 V CB -1.148 30.637 31.823 -0.064 0.000 0.664 77 V HN 0.591 nan 8.190 nan 0.000 0.453 78 A N -0.432 122.496 122.820 0.179 0.000 1.933 78 A HA -0.166 4.156 4.320 0.002 0.000 0.218 78 A C 2.023 180.023 177.584 0.693 0.000 1.175 78 A CA 1.623 53.889 52.037 0.381 0.000 0.628 78 A CB -0.643 18.414 19.000 0.095 0.000 0.814 78 A HN 0.436 nan 8.150 nan 0.000 0.444 79 F N 0.234 120.530 119.950 0.577 0.000 2.102 79 F HA -0.163 4.366 4.527 0.002 0.000 0.298 79 F C 2.755 178.743 175.800 0.314 0.000 1.105 79 F CA 1.606 59.845 58.000 0.398 0.000 1.239 79 F CB -0.783 38.309 39.000 0.153 0.000 0.991 79 F HN 0.314 nan 8.300 nan 0.000 0.474 80 Q N -1.326 118.739 119.800 0.440 0.000 2.123 80 Q HA -0.187 4.154 4.340 0.002 0.000 0.199 80 Q C 2.236 178.487 176.000 0.418 0.000 0.966 80 Q CA 1.241 57.252 55.803 0.346 0.000 0.845 80 Q CB -0.538 28.364 28.738 0.275 0.000 0.907 80 Q HN 0.365 nan 8.270 nan 0.000 0.439 81 F N 1.019 121.043 119.950 0.122 0.000 2.095 81 F HA -0.247 4.282 4.527 0.003 0.000 0.298 81 F C 1.906 177.940 175.800 0.390 0.000 1.104 81 F CA 1.136 59.237 58.000 0.169 0.000 1.232 81 F CB -0.695 38.358 39.000 0.088 0.000 0.987 81 F HN 0.025 nan 8.300 nan 0.000 0.475 82 F N 1.278 121.317 119.950 0.149 0.000 2.095 82 F HA -0.215 4.313 4.527 0.002 0.000 0.298 82 F C 2.358 178.050 175.800 -0.181 0.000 1.104 82 F CA 2.296 60.103 58.000 -0.322 0.000 1.232 82 F CB -0.927 37.925 39.000 -0.248 0.000 0.987 82 F HN 0.123 nan 8.300 nan 0.000 0.475 83 D N 0.032 120.474 120.400 0.070 0.000 2.104 83 D HA -0.218 4.424 4.640 0.002 0.000 0.194 83 D C 2.222 178.430 176.300 -0.153 0.000 0.994 83 D CA 1.632 55.602 54.000 -0.051 0.000 0.830 83 D CB -0.369 40.467 40.800 0.058 0.000 0.959 83 D HN 0.327 nan 8.370 nan 0.000 0.452 84 A N -0.517 122.325 122.820 0.036 0.000 1.933 84 A HA -0.162 4.159 4.320 0.002 0.000 0.218 84 A C 2.579 180.117 177.584 -0.077 0.000 1.175 84 A CA 1.461 53.556 52.037 0.098 0.000 0.628 84 A CB -0.980 18.321 19.000 0.501 0.000 0.814 84 A HN 0.506 nan 8.150 nan 0.000 0.444 85 C N -1.357 117.797 119.300 -0.243 0.000 2.429 85 C HA -0.056 4.405 4.460 0.002 0.000 0.277 85 C C 2.745 177.381 174.990 -0.589 0.000 1.262 85 C CA 1.084 59.819 59.018 -0.471 0.000 1.733 85 C CB -1.181 26.158 27.740 -0.668 0.000 2.010 85 C HN 0.462 nan 8.230 nan 0.000 0.483 86 V N 1.654 121.191 119.914 -0.628 0.000 2.358 86 V HA -0.163 3.959 4.120 0.002 0.000 0.246 86 V C 2.132 178.048 176.094 -0.296 0.000 1.047 86 V CA 2.038 64.052 62.300 -0.477 0.000 1.035 86 V CB -0.665 30.857 31.823 -0.500 0.000 0.658 86 V HN 0.506 nan 8.190 nan 0.000 0.452 87 N N -0.547 117.956 118.700 -0.328 0.000 2.135 87 N HA -0.088 4.654 4.740 0.002 0.000 0.186 87 N C 1.713 177.063 175.510 -0.267 0.000 1.027 87 N CA 1.368 54.207 53.050 -0.350 0.000 0.849 87 N CB -0.244 37.872 38.487 -0.620 0.000 1.002 87 N HN 0.545 nan 8.380 nan 0.000 0.425 88 H N -1.398 117.671 119.070 -0.002 0.000 2.874 88 H HA 0.436 4.993 4.556 0.003 0.000 0.264 88 H C 0.763 176.094 175.328 0.005 0.000 1.007 88 H CA 0.641 56.723 56.048 0.057 0.000 1.207 88 H CB 0.614 30.363 29.762 -0.021 0.000 1.487 88 H HN 0.187 nan 8.280 nan 0.000 0.505 89 G N 0.178 108.977 108.800 -0.001 0.000 2.650 89 G HA2 -0.223 3.738 3.960 0.002 0.000 0.686 89 G HA3 -0.223 3.738 3.960 0.002 0.000 0.686 89 G C -0.129 174.748 174.900 -0.037 0.000 1.205 89 G CA -0.419 44.662 45.100 -0.032 0.000 0.781 89 G HN 0.120 nan 8.290 nan 0.000 0.648 90 Y N 1.324 121.691 120.300 0.112 0.000 2.145 90 Y HA -0.008 4.543 4.550 0.002 0.000 0.286 90 Y C 3.067 179.042 175.900 0.125 0.000 1.145 90 Y CA 2.900 61.081 58.100 0.135 0.000 1.148 90 Y CB -0.457 38.202 38.460 0.332 0.000 0.981 90 Y HN 0.793 nan 8.280 nan 0.000 0.507 91 G N -0.597 108.397 108.800 0.324 0.000 2.408 91 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 91 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 91 G C 1.357 176.331 174.900 0.123 0.000 1.150 91 G CA 1.147 46.392 45.100 0.241 0.000 0.776 91 G HN 0.462 nan 8.290 nan 0.000 0.542 92 N N 0.831 119.565 118.700 0.057 0.000 2.084 92 N HA -0.032 4.709 4.740 0.002 0.000 0.190 92 N C 2.537 177.953 175.510 -0.158 0.000 1.030 92 N CA 1.042 54.004 53.050 -0.147 0.000 0.849 92 N CB -0.171 38.120 38.487 -0.327 0.000 1.012 92 N HN 0.340 nan 8.380 nan 0.000 0.423 93 A N 1.035 123.862 122.820 0.011 0.000 1.930 93 A HA 0.059 4.380 4.320 0.002 0.000 0.217 93 A C 2.306 180.105 177.584 0.358 0.000 1.175 93 A CA 1.527 53.702 52.037 0.231 0.000 0.627 93 A CB -0.834 18.356 19.000 0.317 0.000 0.815 93 A HN 0.342 nan 8.150 nan 0.000 0.443 94 A N -0.018 122.957 122.820 0.259 0.000 1.908 94 A HA -0.075 4.246 4.320 0.002 0.000 0.218 94 A C 1.724 179.311 177.584 0.005 0.000 1.181 94 A CA 1.061 53.126 52.037 0.046 0.000 0.627 94 A CB -0.320 18.648 19.000 -0.053 0.000 0.818 94 A HN 0.578 nan 8.150 nan 0.000 0.445 98 Q N 0.131 119.906 119.800 -0.041 0.000 2.084 98 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 98 Q C 1.883 177.885 176.000 0.003 0.000 0.978 98 Q CA 2.298 58.081 55.803 -0.034 0.000 0.844 98 Q CB -0.059 28.666 28.738 -0.022 0.000 0.898 98 Q HN 0.453 nan 8.270 nan 0.000 0.426 99 R N 0.142 120.659 120.500 0.029 0.000 2.091 99 R HA -0.121 4.221 4.340 0.002 0.000 0.238 99 R C 2.250 178.577 176.300 0.045 0.000 1.136 99 R CA 1.217 57.338 56.100 0.036 0.000 0.959 99 R CB -0.373 29.951 30.300 0.040 0.000 0.856 99 R HN 0.201 nan 8.270 nan 0.000 0.437 100 A N 1.032 123.898 122.820 0.077 0.000 1.969 100 A HA -0.025 4.296 4.320 0.002 0.000 0.218 100 A C 2.167 179.778 177.584 0.045 0.000 1.169 100 A CA 1.526 53.619 52.037 0.093 0.000 0.635 100 A CB -0.307 18.815 19.000 0.203 0.000 0.810 100 A HN 0.382 nan 8.150 nan 0.000 0.445 101 A N -1.617 121.210 122.820 0.013 0.000 2.251 101 A HA 0.421 4.742 4.320 0.002 0.000 0.209 101 A C 1.661 179.239 177.584 -0.009 0.000 1.187 101 A CA 1.074 53.102 52.037 -0.015 0.000 0.823 101 A CB -0.922 18.046 19.000 -0.054 0.000 0.846 101 A HN 1.867 nan 8.150 nan 0.000 0.486 102 G N -0.635 108.167 108.800 0.003 0.000 2.225 102 G HA2 -0.058 3.903 3.960 0.002 0.000 0.264 102 G HA3 -0.058 3.903 3.960 0.002 0.000 0.264 102 G C 0.179 175.077 174.900 -0.002 0.000 1.060 102 G CA 0.634 45.736 45.100 0.004 0.000 0.833 102 G HN 1.777 nan 8.290 nan 0.000 0.498 103 V N -3.761 116.150 119.914 -0.005 0.000 2.960 103 V HA 0.945 5.067 4.120 0.002 0.000 0.315 103 V C -2.201 173.893 176.094 -0.000 0.000 1.087 103 V CA -3.041 59.255 62.300 -0.008 0.000 0.982 103 V CB 1.954 33.765 31.823 -0.020 0.000 1.039 103 V HN 0.040 nan 8.190 nan 0.000 0.437 104 P HA 0.170 nan 4.420 nan 0.000 0.265 104 P C -0.846 176.462 177.300 0.014 0.000 1.193 104 P CA 0.310 63.416 63.100 0.010 0.000 0.765 104 P CB 0.159 31.865 31.700 0.009 0.000 0.823 105 D N 1.751 122.164 120.400 0.022 0.000 2.767 105 D HA 0.002 4.644 4.640 0.002 0.000 0.241 105 D C -0.039 176.285 176.300 0.040 0.000 1.187 105 D CA -0.369 53.648 54.000 0.028 0.000 0.999 105 D CB -0.377 40.442 40.800 0.031 0.000 1.042 105 D HN 0.278 nan 8.370 nan 0.000 0.510 106 D N -0.387 120.037 120.400 0.040 0.000 2.339 106 D HA 0.106 4.748 4.640 0.002 0.000 0.217 106 D C 1.646 177.989 176.300 0.072 0.000 1.050 106 D CA 0.151 54.180 54.000 0.048 0.000 0.856 106 D CB -0.132 40.689 40.800 0.035 0.000 0.922 106 D HN 0.409 nan 8.370 nan 0.000 0.518 107 G N -0.539 108.316 108.800 0.092 0.000 2.184 107 G HA2 -0.251 3.710 3.960 0.002 0.000 0.264 107 G HA3 -0.251 3.710 3.960 0.002 0.000 0.264 107 G C 0.051 175.078 174.900 0.211 0.000 0.975 107 G CA 0.369 45.565 45.100 0.159 0.000 0.642 107 G HN 0.412 nan 8.290 nan 0.000 0.536 108 V N 2.685 122.674 119.914 0.124 0.000 2.357 108 V HA 0.465 4.586 4.120 0.002 0.000 0.284 108 V C 0.452 176.591 176.094 0.074 0.000 1.018 108 V CA -0.970 61.386 62.300 0.093 0.000 0.841 108 V CB 1.598 33.441 31.823 0.033 0.000 0.991 108 V HN 0.239 nan 8.190 nan 0.000 0.437 109 I N 5.376 126.012 120.570 0.109 0.000 2.269 109 I HA 0.447 4.618 4.170 0.002 0.000 0.293 109 I C 0.900 177.006 176.117 -0.019 0.000 1.106 109 I CA 0.608 61.933 61.300 0.042 0.000 1.248 109 I CB 0.485 38.533 38.000 0.081 0.000 1.444 109 I HN 0.698 nan 8.210 nan 0.000 0.497 110 G N 3.606 112.386 108.800 -0.034 0.000 3.107 110 G HA2 0.551 4.513 3.960 0.002 0.000 0.232 110 G HA3 0.551 4.513 3.960 0.002 0.000 0.232 110 G C 0.835 175.702 174.900 -0.055 0.000 1.339 110 G CA 0.144 45.215 45.100 -0.048 0.000 1.033 110 G HN 0.477 nan 8.290 nan 0.000 0.567 111 A N -1.129 121.660 122.820 -0.052 0.000 1.917 111 A HA -0.030 4.292 4.320 0.002 0.000 0.219 111 A C 2.497 180.053 177.584 -0.048 0.000 1.182 111 A CA 2.407 54.413 52.037 -0.052 0.000 0.633 111 A CB -0.821 18.153 19.000 -0.043 0.000 0.819 111 A HN 0.587 nan 8.150 nan 0.000 0.448 112 V N -0.340 119.551 119.914 -0.040 0.000 2.307 112 V HA -0.213 3.908 4.120 0.002 0.000 0.245 112 V C 2.812 178.880 176.094 -0.044 0.000 1.045 112 V CA 2.313 64.592 62.300 -0.036 0.000 1.024 112 V CB -0.806 31.001 31.823 -0.026 0.000 0.651 112 V HN 0.579 nan 8.190 nan 0.000 0.449 113 S N 0.056 115.726 115.700 -0.049 0.000 2.359 113 S HA -0.144 4.328 4.470 0.002 0.000 0.224 113 S C 1.905 176.453 174.600 -0.086 0.000 1.035 113 S CA 1.602 59.762 58.200 -0.066 0.000 1.018 113 S CB -0.367 62.791 63.200 -0.070 0.000 0.876 113 S HN 0.447 nan 8.310 nan 0.000 0.448 114 L N 1.065 122.236 121.223 -0.088 0.000 2.093 114 L HA -0.070 4.271 4.340 0.002 0.000 0.208 114 L C 2.548 179.369 176.870 -0.082 0.000 1.085 114 L CA 1.114 55.894 54.840 -0.101 0.000 0.755 114 L CB -0.403 41.593 42.059 -0.105 0.000 0.904 114 L HN 0.269 nan 8.230 nan 0.000 0.435 115 K N 0.369 120.730 120.400 -0.065 0.000 2.063 115 K HA -0.228 4.094 4.320 0.002 0.000 0.208 115 K C 2.110 178.680 176.600 -0.050 0.000 1.048 115 K CA 1.561 57.817 56.287 -0.052 0.000 0.928 115 K CB -0.082 32.393 32.500 -0.041 0.000 0.713 115 K HN 0.289 nan 8.250 nan 0.000 0.442 116 A N 1.087 123.877 122.820 -0.051 0.000 1.873 116 A HA -0.111 4.210 4.320 0.002 0.000 0.215 116 A C 2.080 179.631 177.584 -0.055 0.000 1.186 116 A CA 1.389 53.399 52.037 -0.046 0.000 0.616 116 A CB -0.558 18.416 19.000 -0.042 0.000 0.823 116 A HN 0.333 nan 8.150 nan 0.000 0.442 117 I N 0.046 120.570 120.570 -0.078 0.000 2.194 117 I HA -0.330 3.842 4.170 0.002 0.000 0.246 117 I C 2.061 178.133 176.117 -0.074 0.000 1.093 117 I CA 1.878 63.121 61.300 -0.095 0.000 1.355 117 I CB -0.422 37.493 38.000 -0.141 0.000 1.046 117 I HN 0.421 nan 8.210 nan 0.000 0.413 118 N N -0.459 118.201 118.700 -0.068 0.000 2.376 118 N HA -0.105 4.636 4.740 0.002 0.000 0.177 118 N C 1.862 177.350 175.510 -0.037 0.000 1.024 118 N CA 1.075 54.093 53.050 -0.054 0.000 0.893 118 N CB 0.103 38.556 38.487 -0.057 0.000 0.980 118 N HN 0.320 nan 8.380 nan 0.000 0.439 119 S N -0.082 115.597 115.700 -0.035 0.000 2.458 119 S HA 0.105 4.577 4.470 0.002 0.000 0.223 119 S C 0.664 175.253 174.600 -0.019 0.000 1.019 119 S CA 0.039 58.224 58.200 -0.025 0.000 0.937 119 S CB 0.014 63.200 63.200 -0.024 0.000 0.788 119 S HN 0.006 nan 8.310 nan 0.000 0.511 120 L N 2.912 124.123 121.223 -0.021 0.000 2.417 120 L HA 0.420 4.762 4.340 0.002 0.000 0.268 120 L C -2.389 174.476 176.870 -0.008 0.000 1.158 120 L CA -1.646 53.186 54.840 -0.013 0.000 0.819 120 L CB -0.430 41.621 42.059 -0.012 0.000 1.112 120 L HN 0.087 nan 8.230 nan 0.000 0.458 121 P HA -0.014 nan 4.420 nan 0.000 0.261 121 P C 0.716 178.021 177.300 0.007 0.000 1.183 121 P CA 0.207 63.309 63.100 0.003 0.000 0.761 121 P CB 0.533 32.236 31.700 0.004 0.000 0.785 122 E N 3.203 123.410 120.200 0.010 0.000 2.085 122 E HA -0.274 4.077 4.350 0.002 0.000 0.194 122 E C 1.138 177.759 176.600 0.034 0.000 0.994 122 E CA 1.251 57.662 56.400 0.018 0.000 0.801 122 E CB -0.023 29.693 29.700 0.026 0.000 0.743 122 E HN 0.324 nan 8.360 nan 0.000 0.453 123 N N 1.007 119.726 118.700 0.032 0.000 2.244 123 N HA -0.121 4.621 4.740 0.002 0.000 0.183 123 N C 1.241 176.776 175.510 0.041 0.000 1.016 123 N CA 1.141 54.215 53.050 0.039 0.000 0.866 123 N CB -0.294 38.200 38.487 0.012 0.000 0.980 123 N HN 0.224 nan 8.380 nan 0.000 0.430 124 D N 0.618 121.036 120.400 0.029 0.000 2.104 124 D HA -0.127 4.514 4.640 0.002 0.000 0.194 124 D C 2.003 178.331 176.300 0.047 0.000 0.994 124 D CA 0.461 54.481 54.000 0.032 0.000 0.830 124 D CB -0.412 40.400 40.800 0.020 0.000 0.959 124 D HN 0.110 nan 8.370 nan 0.000 0.452 125 L N 0.533 121.780 121.223 0.040 0.000 2.012 125 L HA -0.129 4.212 4.340 0.002 0.000 0.210 125 L C 2.107 179.035 176.870 0.097 0.000 1.073 125 L CA 1.513 56.380 54.840 0.045 0.000 0.748 125 L CB -0.580 41.480 42.059 0.003 0.000 0.891 125 L HN 0.055 nan 8.230 nan 0.000 0.431 126 L N -1.645 119.637 121.223 0.098 0.000 2.109 126 L HA -0.167 4.174 4.340 0.002 0.000 0.207 126 L C 2.436 179.414 176.870 0.181 0.000 1.086 126 L CA 0.658 55.595 54.840 0.162 0.000 0.760 126 L CB -0.556 41.586 42.059 0.138 0.000 0.910 126 L HN 0.337 nan 8.230 nan 0.000 0.437 127 L N 0.218 121.511 121.223 0.117 0.000 2.012 127 L HA -0.227 4.115 4.340 0.002 0.000 0.210 127 L C 2.714 179.641 176.870 0.096 0.000 1.073 127 L CA 1.830 56.724 54.840 0.091 0.000 0.748 127 L CB -0.427 41.669 42.059 0.061 0.000 0.891 127 L HN 0.088 nan 8.230 nan 0.000 0.431 128 R N -1.787 118.775 120.500 0.104 0.000 2.096 128 R HA -0.177 4.164 4.340 0.002 0.000 0.235 128 R C 2.231 178.612 176.300 0.136 0.000 1.127 128 R CA 1.673 57.833 56.100 0.099 0.000 0.968 128 R CB -0.634 29.719 30.300 0.088 0.000 0.861 128 R HN 0.380 nan 8.270 nan 0.000 0.440 129 F N 2.148 122.113 119.950 0.026 0.000 2.134 129 F HA -0.146 4.382 4.527 0.002 0.000 0.299 129 F C 1.805 177.632 175.800 0.045 0.000 1.097 129 F CA 1.421 59.439 58.000 0.031 0.000 1.264 129 F CB -0.187 38.835 39.000 0.037 0.000 1.001 129 F HN -0.025 nan 8.300 nan 0.000 0.479 130 N N 0.528 119.257 118.700 0.047 0.000 2.244 130 N HA -0.123 4.619 4.740 0.002 0.000 0.183 130 N C 2.029 177.506 175.510 -0.056 0.000 1.016 130 N CA 1.151 54.160 53.050 -0.068 0.000 0.866 130 N CB -0.434 38.058 38.487 0.010 0.000 0.980 130 N HN 0.403 nan 8.380 nan 0.000 0.430 131 A N 1.889 124.707 122.820 -0.002 0.000 1.902 131 A HA -0.143 4.179 4.320 0.002 0.000 0.217 131 A C 2.076 179.662 177.584 0.004 0.000 1.181 131 A CA 1.201 53.248 52.037 0.018 0.000 0.623 131 A CB -0.235 18.785 19.000 0.033 0.000 0.818 131 A HN 0.154 nan 8.150 nan 0.000 0.443 132 E N -0.111 120.064 120.200 -0.041 0.000 2.072 132 E HA -0.150 4.201 4.350 0.002 0.000 0.191 132 E C 2.231 178.785 176.600 -0.077 0.000 0.985 132 E CA 0.848 57.215 56.400 -0.055 0.000 0.801 132 E CB -0.359 29.289 29.700 -0.087 0.000 0.750 132 E HN 0.585 nan 8.360 nan 0.000 0.452 133 R N 0.301 120.680 120.500 -0.202 0.000 2.073 133 R HA -0.130 4.211 4.340 0.002 0.000 0.234 133 R C 2.509 178.935 176.300 0.210 0.000 1.134 133 R CA 0.911 56.954 56.100 -0.096 0.000 0.952 133 R CB -0.481 29.728 30.300 -0.150 0.000 0.850 133 R HN 0.089 nan 8.270 nan 0.000 0.433 134 L N 0.523 121.867 121.223 0.201 0.000 1.989 134 L HA -0.151 4.190 4.340 0.002 0.000 0.211 134 L C 2.217 179.196 176.870 0.182 0.000 1.071 134 L CA 1.539 56.552 54.840 0.289 0.000 0.749 134 L CB -0.611 41.562 42.059 0.191 0.000 0.890 134 L HN -0.044 nan 8.230 nan 0.000 0.431 135 V N -0.896 119.091 119.914 0.121 0.000 2.490 135 V HA -0.284 3.837 4.120 0.002 0.000 0.250 135 V C 2.272 178.412 176.094 0.077 0.000 1.061 135 V CA 1.912 64.262 62.300 0.083 0.000 1.064 135 V CB -0.443 31.419 31.823 0.065 0.000 0.670 135 V HN 0.592 nan 8.190 nan 0.000 0.461 136 F N -0.234 119.687 119.950 -0.048 0.000 2.113 136 F HA -0.181 4.347 4.527 0.002 0.000 0.297 136 F C 2.136 177.868 175.800 -0.113 0.000 1.103 136 F CA 2.395 60.340 58.000 -0.091 0.000 1.248 136 F CB -0.456 38.451 39.000 -0.156 0.000 0.999 136 F HN 0.323 nan 8.300 nan 0.000 0.475 137 Y N 0.985 121.174 120.300 -0.186 0.000 2.314 137 Y HA -0.049 4.502 4.550 0.002 0.000 0.294 137 Y C 2.735 178.314 175.900 -0.535 0.000 1.119 137 Y CA 1.741 59.562 58.100 -0.466 0.000 1.179 137 Y CB -0.853 37.172 38.460 -0.724 0.000 1.025 137 Y HN 0.177 nan 8.280 nan 0.000 0.541 138 T N -1.186 113.201 114.554 -0.278 0.000 2.881 138 T HA -0.218 4.133 4.350 0.002 0.000 0.270 138 T C 1.520 176.197 174.700 -0.039 0.000 1.068 138 T CA 1.542 63.565 62.100 -0.128 0.000 1.131 138 T CB -0.507 68.418 68.868 0.095 0.000 0.871 138 T HN 0.572 nan 8.240 nan 0.000 0.479 139 K N 0.988 121.294 120.400 -0.156 0.000 2.444 139 K HA 0.282 4.604 4.320 0.002 0.000 0.193 139 K C 1.891 178.367 176.600 -0.206 0.000 1.024 139 K CA 0.174 56.375 56.287 -0.143 0.000 1.077 139 K CB -0.356 32.058 32.500 -0.143 0.000 0.833 139 K HN 0.321 nan 8.250 nan 0.000 0.517 140 L N 0.642 121.680 121.223 -0.307 0.000 2.313 140 L HA 0.137 4.478 4.340 0.002 0.000 0.214 140 L C 1.077 177.828 176.870 -0.198 0.000 1.119 140 L CA 0.556 55.206 54.840 -0.316 0.000 0.809 140 L CB -0.069 41.721 42.059 -0.448 0.000 0.933 140 L HN 0.486 nan 8.230 nan 0.000 0.449 141 G N -1.692 107.034 108.800 -0.123 0.000 2.430 141 G HA2 0.230 4.191 3.960 0.002 0.000 0.300 141 G HA3 0.230 4.191 3.960 0.002 0.000 0.300 141 G C -1.373 173.464 174.900 -0.104 0.000 1.330 141 G CA -0.397 44.637 45.100 -0.110 0.000 0.813 141 G HN -0.281 nan 8.290 nan 0.000 0.487 142 T N -0.363 114.073 114.554 -0.196 0.000 2.899 142 T HA 0.391 4.742 4.350 0.002 0.000 0.295 142 T C 1.760 176.075 174.700 -0.641 0.000 1.033 142 T CA 0.403 62.334 62.100 -0.282 0.000 1.084 142 T CB 0.182 68.894 68.868 -0.260 0.000 0.979 142 T HN 0.913 nan 8.240 nan 0.000 0.532 143 F N 1.758 121.224 119.950 -0.807 0.000 2.216 143 F HA -0.002 4.526 4.527 0.003 0.000 0.300 143 F C 2.305 177.578 175.800 -0.877 0.000 1.085 143 F CA 1.338 58.487 58.000 -1.418 0.000 1.326 143 F CB -1.879 36.707 39.000 -0.691 0.000 1.027 143 F HN 0.623 nan 8.300 nan 0.000 0.497 144 T N -1.906 111.981 114.554 -1.112 0.000 3.051 144 T HA -0.094 4.258 4.350 0.002 0.000 0.269 144 T C 1.785 176.275 174.700 -0.350 0.000 1.127 144 T CA 0.851 62.561 62.100 -0.650 0.000 1.107 144 T CB -0.894 67.591 68.868 -0.637 0.000 0.898 144 T HN 0.529 nan 8.240 nan 0.000 0.517 145 S N -0.036 115.439 115.700 -0.374 0.000 2.558 145 S HA 0.251 4.722 4.470 0.002 0.000 0.217 145 S C 0.330 174.951 174.600 0.036 0.000 0.975 145 S CA -0.790 57.312 58.200 -0.163 0.000 0.912 145 S CB -0.665 62.435 63.200 -0.167 0.000 0.776 145 S HN 0.278 nan 8.310 nan 0.000 0.526 146 F N 3.078 122.994 119.950 -0.057 0.000 2.490 146 F HA 0.556 5.084 4.527 0.002 0.000 0.336 146 F C 1.700 177.587 175.800 0.145 0.000 1.178 146 F CA -1.185 56.840 58.000 0.041 0.000 1.301 146 F CB -0.625 38.480 39.000 0.175 0.000 1.175 146 F HN 0.191 nan 8.300 nan 0.000 0.593 147 G N 0.848 109.905 108.800 0.429 0.000 2.559 147 G HA2 0.026 3.987 3.960 0.002 0.000 0.235 147 G HA3 0.026 3.987 3.960 0.002 0.000 0.235 147 G C -0.205 174.894 174.900 0.333 0.000 1.266 147 G CA -0.692 44.605 45.100 0.329 0.000 0.847 147 G HN 0.684 nan 8.290 nan 0.000 0.583 148 K N 0.781 121.314 120.400 0.221 0.000 2.436 148 K HA 0.312 4.633 4.320 0.002 0.000 0.282 148 K C 1.319 178.032 176.600 0.188 0.000 1.044 148 K CA 0.701 57.095 56.287 0.179 0.000 1.028 148 K CB -0.236 32.332 32.500 0.112 0.000 0.919 148 K HN 1.172 nan 8.250 nan 0.000 0.474 149 G N 4.338 113.259 108.800 0.202 0.000 2.168 149 G HA2 -0.279 3.683 3.960 0.002 0.000 0.257 149 G HA3 -0.279 3.683 3.960 0.002 0.000 0.257 149 G C 0.431 175.434 174.900 0.170 0.000 0.997 149 G CA 0.580 45.778 45.100 0.162 0.000 0.708 149 G HN 0.983 nan 8.290 nan 0.000 0.520 150 W N -0.148 121.196 121.300 0.074 0.000 2.354 150 W HA -0.017 4.644 4.660 0.002 0.000 0.315 150 W C 2.266 178.776 176.519 -0.015 0.000 1.206 150 W CA 2.547 59.885 57.345 -0.011 0.000 1.290 150 W CB -0.329 29.108 29.460 -0.040 0.000 1.152 150 W HN 0.155 nan 8.180 nan 0.000 0.489 151 V N 1.161 121.388 119.914 0.522 0.000 2.343 151 V HA -0.303 3.818 4.120 0.002 0.000 0.247 151 V C 2.475 178.627 176.094 0.097 0.000 1.051 151 V CA 2.181 64.711 62.300 0.383 0.000 1.036 151 V CB -0.895 31.201 31.823 0.455 0.000 0.654 151 V HN 0.168 nan 8.190 nan 0.000 0.451 152 R N -0.345 120.213 120.500 0.096 0.000 2.096 152 R HA -0.186 4.155 4.340 0.002 0.000 0.240 152 R C 2.576 178.846 176.300 -0.051 0.000 1.139 152 R CA 1.893 58.011 56.100 0.031 0.000 0.952 152 R CB -0.341 29.986 30.300 0.045 0.000 0.854 152 R HN 0.469 nan 8.270 nan 0.000 0.436 153 R N -0.168 120.259 120.500 -0.123 0.000 2.081 153 R HA -0.086 4.255 4.340 0.002 0.000 0.235 153 R C 2.286 178.434 176.300 -0.253 0.000 1.131 153 R CA 1.333 57.315 56.100 -0.196 0.000 0.960 153 R CB -0.260 29.881 30.300 -0.265 0.000 0.856 153 R HN 0.100 nan 8.270 nan 0.000 0.436 154 V N 0.906 120.589 119.914 -0.385 0.000 2.427 154 V HA -0.199 3.923 4.120 0.002 0.000 0.248 154 V C 2.443 178.451 176.094 -0.143 0.000 1.051 154 V CA 1.814 63.901 62.300 -0.354 0.000 1.048 154 V CB -0.638 30.840 31.823 -0.575 0.000 0.666 154 V HN 0.377 nan 8.190 nan 0.000 0.456 155 A N -0.526 122.246 122.820 -0.081 0.000 1.908 155 A HA -0.318 4.004 4.320 0.002 0.000 0.218 155 A C 2.181 179.758 177.584 -0.012 0.000 1.181 155 A CA 2.138 54.165 52.037 -0.016 0.000 0.627 155 A CB -0.500 18.508 19.000 0.013 0.000 0.818 155 A HN 0.619 nan 8.150 nan 0.000 0.445 156 Q N -0.550 119.233 119.800 -0.027 0.000 2.119 156 Q HA -0.157 4.185 4.340 0.002 0.000 0.201 156 Q C 1.874 177.884 176.000 0.017 0.000 0.972 156 Q CA 1.385 57.184 55.803 -0.007 0.000 0.847 156 Q CB -0.204 28.518 28.738 -0.027 0.000 0.903 156 Q HN 0.622 nan 8.270 nan 0.000 0.433 157 N N 0.543 119.235 118.700 -0.014 0.000 2.166 157 N HA -0.127 4.615 4.740 0.002 0.000 0.186 157 N C 1.675 177.227 175.510 0.071 0.000 1.019 157 N CA 1.006 54.072 53.050 0.027 0.000 0.856 157 N CB -0.169 38.312 38.487 -0.009 0.000 0.993 157 N HN 0.222 nan 8.380 nan 0.000 0.426 158 L N 0.307 121.552 121.223 0.037 0.000 2.093 158 L HA -0.043 4.299 4.340 0.002 0.000 0.208 158 L C 2.010 178.909 176.870 0.049 0.000 1.085 158 L CA 0.800 55.666 54.840 0.043 0.000 0.755 158 L CB -0.292 41.783 42.059 0.026 0.000 0.904 158 L HN 0.115 nan 8.230 nan 0.000 0.435 159 I N -1.341 119.260 120.570 0.052 0.000 2.353 159 I HA -0.285 3.887 4.170 0.002 0.000 0.248 159 I C 2.627 178.785 176.117 0.068 0.000 1.119 159 I CA 0.971 62.300 61.300 0.049 0.000 1.417 159 I CB -0.521 37.506 38.000 0.044 0.000 1.078 159 I HN 0.350 nan 8.210 nan 0.000 0.421 160 H N 1.468 120.543 119.070 0.007 0.000 2.357 160 H HA -0.048 4.509 4.556 0.003 0.000 0.301 160 H C 2.145 177.485 175.328 0.020 0.000 1.082 160 H CA 1.551 57.605 56.048 0.011 0.000 1.342 160 H CB 0.364 30.132 29.762 0.010 0.000 1.389 160 H HN 0.312 nan 8.280 nan 0.000 0.511 161 A N 0.055 122.919 122.820 0.073 0.000 2.209 161 A HA -0.001 4.320 4.320 0.002 0.000 0.212 161 A C 1.729 179.306 177.584 -0.012 0.000 1.158 161 A CA 0.622 52.679 52.037 0.034 0.000 0.742 161 A CB -0.168 18.884 19.000 0.087 0.000 0.790 161 A HN 0.263 nan 8.150 nan 0.000 0.472 162 S N 0.224 115.911 115.700 -0.022 0.000 2.849 162 S HA 0.610 5.081 4.470 0.002 0.000 0.244 162 S C 0.217 174.785 174.600 -0.053 0.000 1.297 162 S CA 0.407 58.592 58.200 -0.024 0.000 1.241 162 S CB -0.514 62.684 63.200 -0.004 0.000 0.958 162 S HN 0.804 nan 8.310 nan 0.000 0.489 163 A N 0.000 122.767 122.820 -0.088 0.000 2.254 163 A HA 0.000 4.321 4.320 0.002 0.000 0.244 163 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 163 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486