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 3a30_1_A DATA FIRST_RESID 8 DATA SEQUENCE QDAPFGTLLG YAPGGVAIYS SDYSSXXXXX XXDDAVFRSY IDDEYMGHKW DATA SEQUENCE QCVEFARRFL FLNYGVVFTD VGMAWEIFSL RFLREVVNDN ILPLQAFPNG DATA SEQUENCE SPRAPVAGAL LIWDKGGEFK DTGHVAIITQ LHGNKVRIAE QNVIHSPLPQ DATA SEQUENCE GQQWTRELEM VVENGCYTLK DTFDDTTILG WMIQTE 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.010 176.000 0.017 0.000 1.003 8 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 8 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 9 D N 1.282 121.703 120.400 0.035 0.000 2.414 9 D HA 0.410 5.081 4.640 0.052 0.000 0.242 9 D C -0.047 176.274 176.300 0.036 0.000 1.129 9 D CA 0.334 54.369 54.000 0.057 0.000 0.885 9 D CB 0.936 41.777 40.800 0.068 0.000 1.198 9 D HN 0.561 nan 8.370 nan 0.000 0.437 10 A N 3.047 125.890 122.820 0.039 0.000 2.269 10 A HA 0.607 4.959 4.320 0.052 0.000 0.319 10 A C -2.321 175.284 177.584 0.035 0.000 1.110 10 A CA -1.338 50.712 52.037 0.023 0.000 0.847 10 A CB 0.344 19.344 19.000 0.000 0.000 1.161 10 A HN 0.311 nan 8.150 nan 0.000 0.497 11 P HA 0.105 nan 4.420 nan 0.000 0.269 11 P C -0.202 177.167 177.300 0.115 0.000 1.217 11 P CA -0.034 63.116 63.100 0.083 0.000 0.783 11 P CB 0.175 31.926 31.700 0.084 0.000 0.898 12 F N 1.816 121.773 119.950 0.012 0.000 2.635 12 F HA 0.179 4.737 4.527 0.052 0.000 0.379 12 F C 1.594 177.454 175.800 0.099 0.000 1.094 12 F CA 2.012 60.030 58.000 0.029 0.000 1.300 12 F CB -0.362 38.650 39.000 0.019 0.000 1.035 12 F HN 0.660 nan 8.300 nan 0.000 0.581 13 G N 2.876 111.347 108.800 -0.549 0.000 2.184 13 G HA2 -0.288 3.703 3.960 0.052 0.000 0.264 13 G HA3 -0.288 3.703 3.960 0.052 0.000 0.264 13 G C 0.363 175.135 174.900 -0.214 0.000 0.975 13 G CA 0.316 45.163 45.100 -0.422 0.000 0.642 13 G HN 0.905 nan 8.290 nan 0.000 0.536 14 T N 1.306 115.797 114.554 -0.105 0.000 2.901 14 T HA 0.410 4.792 4.350 0.052 0.000 0.301 14 T C 0.475 175.126 174.700 -0.082 0.000 1.012 14 T CA -0.045 62.024 62.100 -0.051 0.000 1.135 14 T CB 1.682 70.528 68.868 -0.038 0.000 0.936 14 T HN 0.644 nan 8.240 nan 0.000 0.539 15 L N 4.850 126.011 121.223 -0.103 0.000 2.418 15 L HA 0.212 4.584 4.340 0.052 0.000 0.274 15 L C 0.593 177.273 176.870 -0.316 0.000 1.135 15 L CA 0.384 55.020 54.840 -0.340 0.000 0.870 15 L CB -0.161 41.710 42.059 -0.314 0.000 1.154 15 L HN 0.693 nan 8.230 nan 0.000 0.462 16 L N 4.967 125.953 121.223 -0.395 0.000 2.463 16 L HA 0.505 4.876 4.340 0.052 0.000 0.219 16 L C 1.093 177.785 176.870 -0.297 0.000 1.088 16 L CA 0.402 55.071 54.840 -0.285 0.000 0.849 16 L CB -0.353 41.554 42.059 -0.254 0.000 1.012 16 L HN 0.881 nan 8.230 nan 0.000 0.468 17 G N -1.515 107.025 108.800 -0.433 0.000 2.367 17 G HA2 0.218 4.210 3.960 0.052 0.000 0.272 17 G HA3 0.218 4.210 3.960 0.052 0.000 0.272 17 G C -2.166 172.406 174.900 -0.546 0.000 1.271 17 G CA -0.653 44.238 45.100 -0.349 0.000 0.893 17 G HN -0.185 nan 8.290 nan 0.000 0.485 18 Y N -0.129 120.114 120.300 -0.095 0.000 2.553 18 Y HA 0.740 5.321 4.550 0.051 0.000 0.347 18 Y C 0.641 176.586 175.900 0.075 0.000 1.019 18 Y CA -0.049 58.040 58.100 -0.017 0.000 1.032 18 Y CB 2.332 40.786 38.460 -0.011 0.000 1.284 18 Y HN 0.926 nan 8.280 nan 0.000 0.466 19 A N 2.412 125.462 122.820 0.384 0.000 2.269 19 A HA 0.757 5.108 4.320 0.052 0.000 0.319 19 A C -2.799 175.041 177.584 0.427 0.000 1.110 19 A CA -2.157 50.151 52.037 0.452 0.000 0.847 19 A CB 0.225 19.673 19.000 0.747 0.000 1.161 19 A HN 0.475 nan 8.150 nan 0.000 0.497 20 P HA 0.197 nan 4.420 nan 0.000 0.263 20 P C 0.862 178.266 177.300 0.174 0.000 1.175 20 P CA 2.389 65.662 63.100 0.288 0.000 0.761 20 P CB 0.428 32.322 31.700 0.323 0.000 0.794 21 G N 2.555 111.381 108.800 0.043 0.000 2.157 21 G HA2 -0.066 3.925 3.960 0.052 0.000 0.239 21 G HA3 -0.066 3.925 3.960 0.052 0.000 0.239 21 G C 0.716 175.586 174.900 -0.049 0.000 0.982 21 G CA 0.247 45.307 45.100 -0.067 0.000 0.650 21 G HN 1.030 nan 8.290 nan 0.000 0.527 22 G N -1.874 106.932 108.800 0.010 0.000 2.225 22 G HA2 0.043 4.034 3.960 0.052 0.000 0.264 22 G HA3 0.043 4.034 3.960 0.052 0.000 0.264 22 G C 0.244 175.269 174.900 0.209 0.000 1.060 22 G CA 0.480 45.569 45.100 -0.018 0.000 0.833 22 G HN 1.641 nan 8.290 nan 0.000 0.498 23 V N 0.849 120.934 119.914 0.285 0.000 2.368 23 V HA 0.658 4.809 4.120 0.052 0.000 0.266 23 V C 1.089 177.388 176.094 0.341 0.000 1.045 23 V CA -0.326 62.147 62.300 0.289 0.000 0.899 23 V CB 0.934 32.916 31.823 0.265 0.000 1.006 23 V HN 1.112 nan 8.190 nan 0.000 0.470 24 A N 6.731 129.638 122.820 0.145 0.000 2.498 24 A HA 0.583 4.934 4.320 0.052 0.000 0.239 24 A C -0.224 177.140 177.584 -0.367 0.000 1.068 24 A CA 0.064 51.858 52.037 -0.405 0.000 0.766 24 A CB 0.021 18.605 19.000 -0.692 0.000 1.003 24 A HN 0.783 nan 8.150 nan 0.000 0.497 25 I N 1.791 121.976 120.570 -0.642 0.000 2.389 25 I HA 0.375 4.577 4.170 0.052 0.000 0.288 25 I C -1.163 174.514 176.117 -0.734 0.000 0.999 25 I CA -0.256 60.758 61.300 -0.477 0.000 1.129 25 I CB 1.331 39.093 38.000 -0.396 0.000 1.288 25 I HN 0.657 nan 8.210 nan 0.000 0.444 26 Y N 3.198 123.246 120.300 -0.420 0.000 2.509 26 Y HA 0.386 4.967 4.550 0.052 0.000 0.341 26 Y C 0.690 176.377 175.900 -0.354 0.000 1.038 26 Y CA -0.794 56.962 58.100 -0.573 0.000 1.089 26 Y CB 1.813 39.520 38.460 -1.254 0.000 1.241 26 Y HN 0.465 nan 8.280 nan 0.000 0.468 27 S N 0.607 116.239 115.700 -0.114 0.000 2.562 27 S HA 0.116 4.617 4.470 0.052 0.000 0.281 27 S C 0.504 175.123 174.600 0.032 0.000 1.333 27 S CA -0.128 58.103 58.200 0.052 0.000 1.052 27 S CB 0.496 63.725 63.200 0.048 0.000 0.884 27 S HN 0.672 nan 8.310 nan 0.000 0.506 28 S N 2.490 118.365 115.700 0.292 0.000 2.661 28 S HA 0.185 4.686 4.470 0.052 0.000 0.245 28 S C -0.613 173.953 174.600 -0.058 0.000 1.117 28 S CA -0.589 57.661 58.200 0.083 0.000 1.091 28 S CB -0.201 63.146 63.200 0.244 0.000 0.887 28 S HN 0.812 nan 8.310 nan 0.000 0.491 29 D N 1.198 121.512 120.400 -0.142 0.000 2.383 29 D HA 0.125 4.796 4.640 0.052 0.000 0.245 29 D C 0.461 176.777 176.300 0.026 0.000 1.263 29 D CA -0.158 53.704 54.000 -0.230 0.000 0.936 29 D CB 0.074 40.706 40.800 -0.279 0.000 1.053 29 D HN 0.419 nan 8.370 nan 0.000 0.507 30 Y N 0.991 121.343 120.300 0.086 0.000 2.457 30 Y HA 0.031 4.612 4.550 0.051 0.000 0.292 30 Y C 1.560 177.425 175.900 -0.059 0.000 1.125 30 Y CA 0.088 58.161 58.100 -0.045 0.000 1.254 30 Y CB 0.015 38.395 38.460 -0.134 0.000 1.012 30 Y HN 0.166 nan 8.280 nan 0.000 0.555 31 S N 0.994 116.764 115.700 0.116 0.000 2.533 31 S HA 0.243 4.744 4.470 0.052 0.000 0.282 31 S C 0.347 174.967 174.600 0.033 0.000 1.304 31 S CA -0.188 58.043 58.200 0.051 0.000 1.063 31 S CB 0.277 63.494 63.200 0.028 0.000 0.881 31 S HN 0.447 nan 8.310 nan 0.000 0.493 41 D N 1.288 121.800 120.400 0.187 0.000 2.443 41 D HA 0.248 4.919 4.640 0.052 0.000 0.239 41 D C 1.169 177.618 176.300 0.250 0.000 1.136 41 D CA 0.393 54.532 54.000 0.231 0.000 0.879 41 D CB 1.461 42.455 40.800 0.324 0.000 1.195 41 D HN 0.115 nan 8.370 nan 0.000 0.443 42 A N 3.151 126.050 122.820 0.132 0.000 2.168 42 A HA -0.071 4.280 4.320 0.052 0.000 0.215 42 A C 2.129 179.765 177.584 0.087 0.000 1.152 42 A CA 1.153 53.260 52.037 0.118 0.000 0.716 42 A CB -0.581 18.454 19.000 0.059 0.000 0.794 42 A HN 0.587 nan 8.150 nan 0.000 0.465 43 V N -4.416 115.485 119.914 -0.022 0.000 2.913 43 V HA -0.044 4.107 4.120 0.052 0.000 0.260 43 V C 1.547 177.440 176.094 -0.334 0.000 1.098 43 V CA 1.335 63.504 62.300 -0.217 0.000 1.121 43 V CB -1.220 30.369 31.823 -0.389 0.000 0.714 43 V HN 0.401 nan 8.190 nan 0.000 0.487 44 F N 0.639 120.656 119.950 0.111 0.000 2.660 44 F HA 0.456 5.014 4.527 0.052 0.000 0.302 44 F C 1.290 177.192 175.800 0.171 0.000 1.103 44 F CA -0.478 57.600 58.000 0.129 0.000 1.340 44 F CB 0.044 39.202 39.000 0.263 0.000 1.048 44 F HN 0.006 nan 8.300 nan 0.000 0.551 45 R N 0.345 121.001 120.500 0.260 0.000 2.294 45 R HA 0.363 4.734 4.340 0.052 0.000 0.319 45 R C -0.040 176.348 176.300 0.146 0.000 0.984 45 R CA -0.382 55.901 56.100 0.304 0.000 0.861 45 R CB 1.610 32.205 30.300 0.492 0.000 1.104 45 R HN -0.039 nan 8.270 nan 0.000 0.451 46 S N 3.122 118.749 115.700 -0.120 0.000 2.480 46 S HA 0.438 4.939 4.470 0.052 0.000 0.286 46 S C -1.203 173.225 174.600 -0.287 0.000 1.180 46 S CA -0.375 57.704 58.200 -0.201 0.000 1.075 46 S CB 0.342 63.347 63.200 -0.326 0.000 0.996 46 S HN 0.413 nan 8.310 nan 0.000 0.487 47 Y N 3.048 123.329 120.300 -0.032 0.000 2.545 47 Y HA 0.619 5.200 4.550 0.053 0.000 0.348 47 Y C -0.116 175.767 175.900 -0.029 0.000 1.002 47 Y CA -1.160 56.920 58.100 -0.033 0.000 1.039 47 Y CB 1.603 40.077 38.460 0.023 0.000 1.271 47 Y HN 0.431 nan 8.280 nan 0.000 0.467 48 I N 3.020 123.623 120.570 0.055 0.000 2.493 48 I HA 0.156 4.357 4.170 0.052 0.000 0.279 48 I C -0.879 175.269 176.117 0.052 0.000 1.045 48 I CA -0.817 60.510 61.300 0.045 0.000 1.106 48 I CB 1.102 39.080 38.000 -0.036 0.000 1.216 48 I HN 0.777 nan 8.210 nan 0.000 0.459 49 D N 5.666 126.134 120.400 0.112 0.000 2.904 49 D HA -0.195 4.476 4.640 0.052 0.000 0.231 49 D C 0.297 176.651 176.300 0.091 0.000 1.185 49 D CA 0.959 55.022 54.000 0.104 0.000 0.783 49 D CB -0.245 40.639 40.800 0.140 0.000 0.961 49 D HN 0.691 nan 8.370 nan 0.000 0.409 50 D N -1.249 119.210 120.400 0.099 0.000 2.978 50 D HA -0.243 4.428 4.640 0.052 0.000 0.205 50 D C 0.346 176.762 176.300 0.193 0.000 1.093 50 D CA 1.769 55.836 54.000 0.110 0.000 1.006 50 D CB -0.710 40.126 40.800 0.059 0.000 1.116 50 D HN 0.599 nan 8.370 nan 0.000 0.419 51 E N -0.157 120.112 120.200 0.115 0.000 2.134 51 E HA 0.330 4.712 4.350 0.052 0.000 0.278 51 E C -0.971 175.578 176.600 -0.085 0.000 0.959 51 E CA -0.763 55.615 56.400 -0.036 0.000 0.783 51 E CB 0.555 30.040 29.700 -0.358 0.000 1.095 51 E HN 0.222 nan 8.360 nan 0.000 0.399 52 Y N 5.721 125.863 120.300 -0.263 0.000 2.465 52 Y HA 0.010 4.591 4.550 0.052 0.000 0.331 52 Y C 0.639 176.251 175.900 -0.480 0.000 1.102 52 Y CA -0.021 57.676 58.100 -0.672 0.000 1.358 52 Y CB 0.597 38.736 38.460 -0.534 0.000 1.213 52 Y HN 0.616 nan 8.280 nan 0.000 0.525 53 M N 4.281 123.258 119.600 -1.038 0.000 2.556 53 M HA 0.320 4.831 4.480 0.052 0.000 0.264 53 M C 0.888 176.658 176.300 -0.883 0.000 1.163 53 M CA 1.171 56.023 55.300 -0.745 0.000 1.186 53 M CB -0.333 32.022 32.600 -0.409 0.000 1.321 53 M HN 0.875 nan 8.290 nan 0.000 0.485 54 G N -1.337 106.678 108.800 -1.308 0.000 2.352 54 G HA2 0.044 4.035 3.960 0.052 0.000 0.283 54 G HA3 0.044 4.035 3.960 0.052 0.000 0.283 54 G C -1.524 173.209 174.900 -0.278 0.000 1.308 54 G CA -0.875 43.764 45.100 -0.768 0.000 0.892 54 G HN 0.388 nan 8.290 nan 0.000 0.504 55 H N 1.108 120.135 119.070 -0.071 0.000 2.580 55 H HA 0.407 4.994 4.556 0.052 0.000 0.322 55 H C 0.137 175.444 175.328 -0.034 0.000 1.082 55 H CA -0.412 55.657 56.048 0.034 0.000 1.383 55 H CB 0.636 30.478 29.762 0.133 0.000 1.450 55 H HN 0.268 nan 8.280 nan 0.000 0.505 56 K N 5.154 125.375 120.400 -0.298 0.000 2.383 56 K HA -0.035 4.316 4.320 0.052 0.000 0.286 56 K C -1.054 175.401 176.600 -0.243 0.000 1.051 56 K CA 0.300 56.069 56.287 -0.863 0.000 0.974 56 K CB 0.693 32.300 32.500 -1.489 0.000 0.968 56 K HN 0.515 nan 8.250 nan 0.000 0.475 57 W N 3.438 124.757 121.300 0.032 0.000 2.104 57 W HA 0.185 4.875 4.660 0.051 0.000 0.291 57 W C -0.081 176.507 176.519 0.114 0.000 0.936 57 W CA -0.632 56.711 57.345 -0.004 0.000 1.856 57 W CB 0.783 30.145 29.460 -0.163 0.000 2.036 57 W HN 0.440 nan 8.180 nan 0.000 0.393 58 Q N 0.021 120.014 119.800 0.322 0.000 2.308 58 Q HA 0.129 4.500 4.340 0.052 0.000 0.207 58 Q C 1.705 177.887 176.000 0.305 0.000 1.035 58 Q CA -0.127 55.868 55.803 0.321 0.000 1.008 58 Q CB 1.059 29.982 28.738 0.309 0.000 1.168 58 Q HN 0.557 nan 8.270 nan 0.000 0.565 59 C N -1.748 117.712 119.300 0.268 0.000 2.413 59 C HA -0.109 4.382 4.460 0.052 0.000 0.276 59 C C 2.304 177.433 174.990 0.233 0.000 1.236 59 C CA 0.536 59.678 59.018 0.207 0.000 1.735 59 C CB -1.229 26.547 27.740 0.060 0.000 2.031 59 C HN 0.645 nan 8.230 nan 0.000 0.474 60 V N 1.654 121.701 119.914 0.221 0.000 2.343 60 V HA -0.196 3.955 4.120 0.052 0.000 0.247 60 V C 3.104 179.334 176.094 0.226 0.000 1.051 60 V CA 2.390 64.851 62.300 0.269 0.000 1.036 60 V CB -0.953 31.020 31.823 0.250 0.000 0.654 60 V HN 0.620 nan 8.190 nan 0.000 0.451 61 E N 0.131 120.445 120.200 0.190 0.000 2.058 61 E HA -0.261 4.120 4.350 0.052 0.000 0.194 61 E C 2.134 178.859 176.600 0.209 0.000 0.997 61 E CA 1.802 58.274 56.400 0.121 0.000 0.801 61 E CB -0.279 29.515 29.700 0.156 0.000 0.746 61 E HN 0.574 nan 8.360 nan 0.000 0.450 62 F N 1.199 121.270 119.950 0.201 0.000 2.102 62 F HA -0.124 4.433 4.527 0.051 0.000 0.298 62 F C 2.251 178.189 175.800 0.229 0.000 1.105 62 F CA 1.955 60.086 58.000 0.218 0.000 1.239 62 F CB -0.621 38.484 39.000 0.175 0.000 0.991 62 F HN 0.065 nan 8.300 nan 0.000 0.474 63 A N 0.649 123.585 122.820 0.194 0.000 1.908 63 A HA -0.221 4.131 4.320 0.052 0.000 0.218 63 A C 2.408 180.082 177.584 0.150 0.000 1.181 63 A CA 1.850 53.987 52.037 0.167 0.000 0.627 63 A CB -0.915 18.304 19.000 0.365 0.000 0.818 63 A HN 0.505 nan 8.150 nan 0.000 0.445 64 R N -0.681 119.836 120.500 0.028 0.000 2.075 64 R HA -0.112 4.259 4.340 0.052 0.000 0.232 64 R C 2.449 178.710 176.300 -0.065 0.000 1.126 64 R CA 1.577 57.535 56.100 -0.236 0.000 0.963 64 R CB -0.267 29.727 30.300 -0.511 0.000 0.858 64 R HN 0.528 nan 8.270 nan 0.000 0.435 65 R N -0.529 119.949 120.500 -0.037 0.000 2.096 65 R HA -0.171 4.200 4.340 0.052 0.000 0.235 65 R C 2.049 178.398 176.300 0.083 0.000 1.127 65 R CA 1.719 57.849 56.100 0.050 0.000 0.968 65 R CB -0.423 29.922 30.300 0.076 0.000 0.861 65 R HN 0.260 nan 8.270 nan 0.000 0.440 66 F N 0.981 120.802 119.950 -0.215 0.000 2.075 66 F HA -0.172 4.386 4.527 0.051 0.000 0.297 66 F C 1.756 177.584 175.800 0.046 0.000 1.113 66 F CA 1.627 59.510 58.000 -0.195 0.000 1.218 66 F CB -0.201 38.536 39.000 -0.438 0.000 0.984 66 F HN -0.024 nan 8.300 nan 0.000 0.472 67 L N -1.022 120.374 121.223 0.288 0.000 2.083 67 L HA -0.219 4.152 4.340 0.052 0.000 0.209 67 L C 2.399 179.386 176.870 0.194 0.000 1.083 67 L CA 1.312 56.312 54.840 0.268 0.000 0.752 67 L CB -0.908 41.271 42.059 0.200 0.000 0.899 67 L HN 0.246 nan 8.230 nan 0.000 0.433 68 F N 0.840 120.795 119.950 0.009 0.000 2.113 68 F HA -0.187 4.371 4.527 0.051 0.000 0.297 68 F C 2.178 177.959 175.800 -0.032 0.000 1.103 68 F CA 1.539 59.531 58.000 -0.013 0.000 1.248 68 F CB -0.161 38.813 39.000 -0.042 0.000 0.999 68 F HN -0.146 nan 8.300 nan 0.000 0.475 69 L N -0.056 121.101 121.223 -0.110 0.000 2.156 69 L HA -0.153 4.218 4.340 0.052 0.000 0.208 69 L C 1.661 178.348 176.870 -0.304 0.000 1.095 69 L CA 0.992 55.692 54.840 -0.234 0.000 0.770 69 L CB -0.597 41.411 42.059 -0.085 0.000 0.914 69 L HN 0.172 nan 8.230 nan 0.000 0.439 70 N N -1.696 116.804 118.700 -0.333 0.000 2.368 70 N HA -0.006 4.765 4.740 0.052 0.000 0.178 70 N C 0.917 176.151 175.510 -0.460 0.000 1.076 70 N CA 0.731 53.517 53.050 -0.440 0.000 0.889 70 N CB 0.416 38.500 38.487 -0.671 0.000 1.040 70 N HN 0.296 nan 8.380 nan 0.000 0.463 71 Y N -0.916 119.269 120.300 -0.192 0.000 2.499 71 Y HA 0.346 4.927 4.550 0.051 0.000 0.253 71 Y C 1.404 177.236 175.900 -0.113 0.000 1.105 71 Y CA -0.069 57.968 58.100 -0.105 0.000 1.240 71 Y CB 0.551 38.999 38.460 -0.019 0.000 1.289 71 Y HN -0.001 nan 8.280 nan 0.000 0.534 72 G N 1.384 110.136 108.800 -0.080 0.000 2.179 72 G HA2 -0.206 3.785 3.960 0.052 0.000 0.257 72 G HA3 -0.206 3.785 3.960 0.052 0.000 0.257 72 G C -0.068 174.845 174.900 0.022 0.000 1.010 72 G CA 0.543 45.550 45.100 -0.155 0.000 0.736 72 G HN 0.588 nan 8.290 nan 0.000 0.513 73 V N -3.581 116.402 119.914 0.115 0.000 3.160 73 V HA 0.971 5.122 4.120 0.052 0.000 0.310 73 V C 0.195 176.389 176.094 0.167 0.000 1.181 73 V CA -0.431 61.959 62.300 0.150 0.000 1.047 73 V CB 2.171 34.072 31.823 0.130 0.000 1.068 73 V HN 1.765 nan 8.190 nan 0.000 0.441 74 V N -0.460 119.523 119.914 0.116 0.000 3.188 74 V HA 0.864 5.015 4.120 0.052 0.000 0.305 74 V C -0.751 175.364 176.094 0.035 0.000 1.232 74 V CA -0.764 61.531 62.300 -0.008 0.000 1.043 74 V CB 1.688 33.458 31.823 -0.090 0.000 1.068 74 V HN 1.689 nan 8.190 nan 0.000 0.439 75 F N -0.547 119.440 119.950 0.063 0.000 2.483 75 F HA 0.852 5.411 4.527 0.053 0.000 0.329 75 F C 0.547 176.374 175.800 0.045 0.000 1.064 75 F CA -0.765 57.267 58.000 0.053 0.000 0.986 75 F CB 1.000 40.023 39.000 0.038 0.000 1.218 75 F HN 0.789 nan 8.300 nan 0.000 0.484 76 T N 0.481 115.210 114.554 0.292 0.000 2.903 76 T HA -0.012 4.369 4.350 0.052 0.000 0.314 76 T C -0.172 174.657 174.700 0.215 0.000 1.078 76 T CA -0.172 62.033 62.100 0.174 0.000 1.114 76 T CB -0.055 68.894 68.868 0.135 0.000 0.987 76 T HN 0.788 nan 8.240 nan 0.000 0.548 77 D N 3.239 123.710 120.400 0.117 0.000 2.385 77 D HA 0.130 4.801 4.640 0.052 0.000 0.260 77 D C 0.409 176.780 176.300 0.117 0.000 1.326 77 D CA -0.293 53.785 54.000 0.129 0.000 1.023 77 D CB -0.636 40.236 40.800 0.120 0.000 1.083 77 D HN 0.418 nan 8.370 nan 0.000 0.517 78 V N 1.462 121.464 119.914 0.147 0.000 2.904 78 V HA 0.668 4.819 4.120 0.052 0.000 0.305 78 V C 1.577 177.684 176.094 0.021 0.000 1.067 78 V CA -0.089 62.238 62.300 0.045 0.000 1.044 78 V CB 1.360 33.174 31.823 -0.015 0.000 1.050 78 V HN 0.346 nan 8.190 nan 0.000 0.475 79 G N 1.929 110.703 108.800 -0.043 0.000 2.408 79 G HA2 0.178 4.169 3.960 0.052 0.000 0.215 79 G HA3 0.178 4.169 3.960 0.052 0.000 0.215 79 G C 0.487 175.372 174.900 -0.024 0.000 1.156 79 G CA 0.094 45.180 45.100 -0.023 0.000 0.793 79 G HN 0.614 nan 8.290 nan 0.000 0.535 80 M N -0.462 119.058 119.600 -0.133 0.000 2.395 80 M HA 0.519 5.031 4.480 0.052 0.000 0.307 80 M C 1.198 177.366 176.300 -0.220 0.000 1.091 80 M CA -0.687 54.541 55.300 -0.120 0.000 0.919 80 M CB 2.640 35.182 32.600 -0.097 0.000 1.662 80 M HN 0.027 nan 8.290 nan 0.000 0.440 81 A N 3.556 126.363 122.820 -0.021 0.000 1.917 81 A HA -0.141 4.211 4.320 0.052 0.000 0.219 81 A C 1.751 179.327 177.584 -0.014 0.000 1.182 81 A CA 2.091 54.126 52.037 -0.002 0.000 0.633 81 A CB -0.831 18.209 19.000 0.067 0.000 0.819 81 A HN 1.054 nan 8.150 nan 0.000 0.448 82 W N 0.256 121.595 121.300 0.066 0.000 2.421 82 W HA -0.117 4.573 4.660 0.050 0.000 0.270 82 W C 1.053 177.619 176.519 0.078 0.000 1.233 82 W CA 1.051 58.438 57.345 0.071 0.000 1.226 82 W CB -0.837 28.667 29.460 0.074 0.000 1.121 82 W HN 0.499 nan 8.180 nan 0.000 0.579 83 E N 1.160 120.916 120.200 -0.740 0.000 2.268 83 E HA -0.145 4.236 4.350 0.052 0.000 0.195 83 E C 2.151 178.603 176.600 -0.247 0.000 0.995 83 E CA 1.245 57.239 56.400 -0.676 0.000 0.836 83 E CB -0.309 28.935 29.700 -0.761 0.000 0.763 83 E HN 0.338 nan 8.360 nan 0.000 0.491 84 I N 0.496 120.947 120.570 -0.199 0.000 2.335 84 I HA -0.270 3.931 4.170 0.052 0.000 0.251 84 I C 2.065 178.124 176.117 -0.097 0.000 1.129 84 I CA 0.873 62.033 61.300 -0.233 0.000 1.402 84 I CB -0.203 37.559 38.000 -0.396 0.000 1.069 84 I HN 0.088 nan 8.210 nan 0.000 0.424 85 F N 1.046 120.923 119.950 -0.122 0.000 2.494 85 F HA -0.163 4.392 4.527 0.047 0.000 0.298 85 F C 2.258 178.008 175.800 -0.084 0.000 1.106 85 F CA 1.097 59.049 58.000 -0.080 0.000 1.452 85 F CB -0.132 38.867 39.000 -0.001 0.000 1.085 85 F HN -0.058 nan 8.300 nan 0.000 0.569 86 S N -0.336 115.324 115.700 -0.065 0.000 2.524 86 S HA 0.253 4.754 4.470 0.052 0.000 0.215 86 S C 0.673 175.189 174.600 -0.140 0.000 0.986 86 S CA -0.324 57.811 58.200 -0.109 0.000 0.911 86 S CB 0.041 63.230 63.200 -0.019 0.000 0.805 86 S HN 0.034 nan 8.310 nan 0.000 0.501 87 L N 1.815 122.951 121.223 -0.145 0.000 2.452 87 L HA 0.311 4.682 4.340 0.052 0.000 0.267 87 L C 1.319 178.088 176.870 -0.169 0.000 1.188 87 L CA -0.140 54.641 54.840 -0.097 0.000 0.821 87 L CB 0.325 42.345 42.059 -0.065 0.000 1.102 87 L HN 0.019 nan 8.230 nan 0.000 0.470 88 R N 1.943 122.358 120.500 -0.142 0.000 2.566 88 R HA 0.359 4.730 4.340 0.052 0.000 0.388 88 R C -1.127 174.693 176.300 -0.801 0.000 0.989 88 R CA -0.038 55.797 56.100 -0.442 0.000 1.164 88 R CB 0.472 30.472 30.300 -0.499 0.000 1.459 88 R HN 0.408 nan 8.270 nan 0.000 0.553 89 F N -0.475 119.464 119.950 -0.018 0.000 2.686 89 F HA 0.513 5.074 4.527 0.056 0.000 0.311 89 F C -0.485 175.344 175.800 0.049 0.000 1.128 89 F CA -0.906 57.101 58.000 0.011 0.000 0.946 89 F CB 1.640 40.647 39.000 0.013 0.000 1.336 89 F HN -0.367 nan 8.300 nan 0.000 0.457 90 L N 1.364 122.750 121.223 0.270 0.000 2.370 90 L HA 0.630 5.001 4.340 0.052 0.000 0.266 90 L C -0.752 176.222 176.870 0.172 0.000 1.002 90 L CA -0.875 54.085 54.840 0.201 0.000 0.818 90 L CB 2.579 44.728 42.059 0.151 0.000 1.325 90 L HN 0.560 nan 8.230 nan 0.000 0.418 91 R N 1.744 122.326 120.500 0.137 0.000 2.294 91 R HA 0.244 4.615 4.340 0.052 0.000 0.319 91 R C -0.478 175.883 176.300 0.102 0.000 0.984 91 R CA -0.513 55.648 56.100 0.102 0.000 0.861 91 R CB 1.320 31.667 30.300 0.079 0.000 1.104 91 R HN 0.598 nan 8.270 nan 0.000 0.451 92 E N 3.834 124.087 120.200 0.089 0.000 2.070 92 E HA 0.038 4.419 4.350 0.052 0.000 0.282 92 E C 0.656 177.308 176.600 0.088 0.000 1.104 92 E CA -0.319 56.132 56.400 0.085 0.000 0.876 92 E CB 0.964 30.703 29.700 0.066 0.000 1.055 92 E HN 0.566 nan 8.360 nan 0.000 0.401 93 V N 4.674 124.662 119.914 0.123 0.000 2.568 93 V HA -0.233 3.918 4.120 0.052 0.000 0.253 93 V C 1.950 178.114 176.094 0.117 0.000 1.072 93 V CA 1.483 63.878 62.300 0.158 0.000 1.084 93 V CB -0.296 31.727 31.823 0.333 0.000 0.676 93 V HN 0.645 nan 8.190 nan 0.000 0.469 94 V N 2.042 122.003 119.914 0.077 0.000 2.667 94 V HA -0.100 4.051 4.120 0.052 0.000 0.252 94 V C 1.559 177.679 176.094 0.044 0.000 1.065 94 V CA 2.239 64.571 62.300 0.054 0.000 1.083 94 V CB -0.301 31.537 31.823 0.025 0.000 0.692 94 V HN 0.959 nan 8.190 nan 0.000 0.468 95 N N -2.745 115.980 118.700 0.042 0.000 2.142 95 N HA 0.111 4.883 4.740 0.052 0.000 0.233 95 N C 0.046 175.574 175.510 0.030 0.000 1.335 95 N CA 0.350 53.419 53.050 0.032 0.000 0.837 95 N CB 0.121 38.623 38.487 0.024 0.000 1.238 95 N HN 0.225 nan 8.380 nan 0.000 0.501 96 D N -0.066 120.357 120.400 0.039 0.000 2.911 96 D HA -0.205 4.467 4.640 0.052 0.000 0.227 96 D C -0.866 175.447 176.300 0.021 0.000 1.164 96 D CA 0.727 54.746 54.000 0.032 0.000 0.782 96 D CB -1.783 39.030 40.800 0.022 0.000 1.094 96 D HN 0.623 nan 8.370 nan 0.000 0.425 97 N N 0.020 118.737 118.700 0.028 0.000 2.525 97 N HA 0.187 4.958 4.740 0.052 0.000 0.271 97 N C 0.375 175.904 175.510 0.033 0.000 1.194 97 N CA -0.478 52.586 53.050 0.023 0.000 0.964 97 N CB 0.873 39.378 38.487 0.030 0.000 1.126 97 N HN 0.010 nan 8.380 nan 0.000 0.452 98 I N 3.076 123.654 120.570 0.014 0.000 2.353 98 I HA 0.303 4.505 4.170 0.052 0.000 0.293 98 I C -0.029 176.162 176.117 0.123 0.000 0.992 98 I CA -0.258 61.060 61.300 0.030 0.000 1.268 98 I CB 0.859 38.782 38.000 -0.129 0.000 1.387 98 I HN 0.331 nan 8.210 nan 0.000 0.478 99 L N 7.629 128.979 121.223 0.212 0.000 2.346 99 L HA 0.480 4.851 4.340 0.052 0.000 0.276 99 L C -2.301 174.751 176.870 0.303 0.000 1.006 99 L CA -1.896 53.076 54.840 0.220 0.000 0.817 99 L CB 2.329 44.472 42.059 0.139 0.000 1.272 99 L HN 0.319 nan 8.230 nan 0.000 0.421 100 P HA 0.103 nan 4.420 nan 0.000 0.268 100 P C -1.117 176.100 177.300 -0.138 0.000 1.204 100 P CA -0.214 62.840 63.100 -0.078 0.000 0.768 100 P CB 1.691 33.360 31.700 -0.051 0.000 0.842 101 L N 3.533 124.567 121.223 -0.316 0.000 2.410 101 L HA 0.445 4.816 4.340 0.052 0.000 0.270 101 L C -0.834 175.852 176.870 -0.307 0.000 0.983 101 L CA -0.307 54.407 54.840 -0.209 0.000 0.822 101 L CB 2.012 43.980 42.059 -0.152 0.000 1.285 101 L HN 0.243 nan 8.230 nan 0.000 0.409 102 Q N 3.268 122.920 119.800 -0.247 0.000 2.394 102 Q HA 0.754 5.125 4.340 0.052 0.000 0.273 102 Q C -0.958 174.691 176.000 -0.584 0.000 1.089 102 Q CA -0.652 54.888 55.803 -0.438 0.000 0.812 102 Q CB 2.194 30.663 28.738 -0.448 0.000 1.353 102 Q HN 0.799 nan 8.270 nan 0.000 0.438 103 A N 1.947 124.279 122.820 -0.813 0.000 2.301 103 A HA 0.787 5.138 4.320 0.052 0.000 0.312 103 A C -1.082 175.900 177.584 -1.004 0.000 1.182 103 A CA -0.326 51.160 52.037 -0.919 0.000 0.826 103 A CB 0.236 18.356 19.000 -1.468 0.000 1.134 103 A HN 0.537 nan 8.150 nan 0.000 0.501 104 F N 2.588 122.331 119.950 -0.345 0.000 2.500 104 F HA 0.379 4.937 4.527 0.051 0.000 0.349 104 F C -2.354 173.129 175.800 -0.528 0.000 1.127 104 F CA -2.061 55.673 58.000 -0.444 0.000 0.998 104 F CB 1.969 40.598 39.000 -0.617 0.000 1.237 104 F HN 0.336 nan 8.300 nan 0.000 0.439 105 P HA -0.082 nan 4.420 nan 0.000 0.265 105 P C -0.223 176.838 177.300 -0.397 0.000 1.187 105 P CA 0.033 63.051 63.100 -0.137 0.000 0.766 105 P CB 0.527 32.206 31.700 -0.036 0.000 0.820 106 N N 2.234 120.719 118.700 -0.359 0.000 2.412 106 N HA 0.170 4.941 4.740 0.052 0.000 0.258 106 N C 1.254 176.733 175.510 -0.051 0.000 1.236 106 N CA 1.927 54.852 53.050 -0.208 0.000 0.882 106 N CB -0.450 37.988 38.487 -0.082 0.000 1.066 106 N HN 0.672 nan 8.380 nan 0.000 0.465 107 G N 1.034 109.903 108.800 0.115 0.000 2.159 107 G HA2 -0.228 3.763 3.960 0.052 0.000 0.227 107 G HA3 -0.228 3.763 3.960 0.052 0.000 0.227 107 G C 0.136 175.121 174.900 0.141 0.000 0.986 107 G CA 0.310 45.488 45.100 0.130 0.000 0.651 107 G HN 0.860 nan 8.290 nan 0.000 0.523 108 S N 0.890 116.679 115.700 0.149 0.000 2.592 108 S HA 0.585 5.086 4.470 0.052 0.000 0.271 108 S C -0.173 174.631 174.600 0.340 0.000 1.326 108 S CA -0.496 57.809 58.200 0.176 0.000 1.024 108 S CB 1.452 64.702 63.200 0.083 0.000 0.921 108 S HN 0.114 nan 8.310 nan 0.000 0.527 109 P HA 0.014 nan 4.420 nan 0.000 0.233 109 P C 0.116 177.599 177.300 0.306 0.000 1.167 109 P CA 0.265 63.545 63.100 0.300 0.000 0.770 109 P CB 0.043 31.844 31.700 0.169 0.000 0.837 110 R N 1.653 122.259 120.500 0.178 0.000 2.248 110 R HA 0.471 4.842 4.340 0.052 0.000 0.337 110 R C -0.253 176.006 176.300 -0.067 0.000 1.106 110 R CA -0.585 55.467 56.100 -0.081 0.000 0.959 110 R CB -0.989 29.015 30.300 -0.494 0.000 1.075 110 R HN -0.045 nan 8.270 nan 0.000 0.480 111 A N 6.193 128.720 122.820 -0.489 0.000 2.466 111 A HA 0.346 4.697 4.320 0.052 0.000 0.238 111 A C -2.051 175.098 177.584 -0.725 0.000 1.074 111 A CA -0.929 50.456 52.037 -1.086 0.000 0.774 111 A CB -0.233 17.855 19.000 -1.520 0.000 1.015 111 A HN 0.651 nan 8.150 nan 0.000 0.498 112 P HA 0.400 nan 4.420 nan 0.000 0.274 112 P C -0.646 176.308 177.300 -0.576 0.000 1.246 112 P CA -0.156 62.272 63.100 -1.120 0.000 0.795 112 P CB 0.885 31.788 31.700 -1.329 0.000 1.006 113 V N -2.758 116.928 119.914 -0.380 0.000 3.078 113 V HA 0.854 5.005 4.120 0.052 0.000 0.311 113 V C -0.506 175.511 176.094 -0.127 0.000 1.138 113 V CA -1.702 60.468 62.300 -0.217 0.000 1.007 113 V CB 1.360 33.101 31.823 -0.138 0.000 1.045 113 V HN 0.628 nan 8.190 nan 0.000 0.432 114 A N 1.483 124.262 122.820 -0.067 0.000 2.546 114 A HA 0.542 4.893 4.320 0.052 0.000 0.243 114 A C 1.573 179.228 177.584 0.119 0.000 1.063 114 A CA 0.907 52.954 52.037 0.017 0.000 0.757 114 A CB -0.656 18.368 19.000 0.040 0.000 0.991 114 A HN 2.920 nan 8.150 nan 0.000 0.503 115 G N 0.657 109.556 108.800 0.164 0.000 2.195 115 G HA2 0.146 4.137 3.960 0.052 0.000 0.246 115 G HA3 0.146 4.137 3.960 0.052 0.000 0.246 115 G C 0.617 175.556 174.900 0.065 0.000 0.984 115 G CA 0.471 45.728 45.100 0.262 0.000 0.633 115 G HN 2.207 nan 8.290 nan 0.000 0.525 116 A N 0.145 122.982 122.820 0.028 0.000 2.386 116 A HA 0.708 5.059 4.320 0.052 0.000 0.248 116 A C 0.589 178.212 177.584 0.066 0.000 1.082 116 A CA -0.021 52.040 52.037 0.040 0.000 0.789 116 A CB 0.372 19.395 19.000 0.038 0.000 1.025 116 A HN 0.871 nan 8.150 nan 0.000 0.490 117 L N 1.408 122.693 121.223 0.102 0.000 2.331 117 L HA 0.337 4.708 4.340 0.052 0.000 0.278 117 L C -0.352 176.622 176.870 0.173 0.000 1.106 117 L CA -0.439 54.464 54.840 0.106 0.000 0.824 117 L CB 1.038 43.129 42.059 0.052 0.000 1.142 117 L HN 0.629 nan 8.230 nan 0.000 0.443 118 L N 5.527 126.847 121.223 0.162 0.000 2.298 118 L HA 0.533 4.905 4.340 0.052 0.000 0.284 118 L C -0.584 176.370 176.870 0.140 0.000 1.013 118 L CA -0.146 54.782 54.840 0.146 0.000 0.824 118 L CB 0.954 43.070 42.059 0.096 0.000 1.221 118 L HN 0.275 nan 8.230 nan 0.000 0.418 119 I N 4.355 124.957 120.570 0.054 0.000 2.412 119 I HA 0.319 4.520 4.170 0.052 0.000 0.296 119 I C -0.451 175.652 176.117 -0.024 0.000 0.987 119 I CA -0.623 60.734 61.300 0.095 0.000 1.180 119 I CB 1.387 39.455 38.000 0.113 0.000 1.340 119 I HN 0.571 nan 8.210 nan 0.000 0.455 120 W N 3.451 124.731 121.300 -0.033 0.000 2.606 120 W HA 0.238 4.933 4.660 0.059 0.000 0.332 120 W C 0.125 176.676 176.519 0.053 0.000 1.052 120 W CA -0.247 57.102 57.345 0.007 0.000 1.223 120 W CB 2.221 31.676 29.460 -0.009 0.000 1.383 120 W HN 0.460 nan 8.180 nan 0.000 0.524 121 D N 1.945 122.484 120.400 0.232 0.000 2.383 121 D HA 0.111 4.782 4.640 0.052 0.000 0.248 121 D C -0.047 176.353 176.300 0.167 0.000 1.170 121 D CA -0.051 54.028 54.000 0.132 0.000 0.977 121 D CB 1.111 41.895 40.800 -0.028 0.000 1.120 121 D HN 0.237 nan 8.370 nan 0.000 0.481 122 K N -0.218 120.166 120.400 -0.027 0.000 2.276 122 K HA 0.510 4.861 4.320 0.052 0.000 0.259 122 K C 0.224 176.848 176.600 0.039 0.000 1.001 122 K CA -0.553 55.747 56.287 0.021 0.000 0.927 122 K CB 0.446 32.852 32.500 -0.157 0.000 0.969 122 K HN 0.496 nan 8.250 nan 0.000 0.490 123 G N -0.107 108.736 108.800 0.073 0.000 2.435 123 G HA2 0.371 4.362 3.960 0.052 0.000 0.603 123 G HA3 0.371 4.362 3.960 0.052 0.000 0.603 123 G C 0.231 175.142 174.900 0.018 0.000 1.496 123 G CA -0.183 44.939 45.100 0.037 0.000 0.896 123 G HN 1.191 nan 8.290 nan 0.000 0.657 124 G N 1.108 109.885 108.800 -0.039 0.000 2.611 124 G HA2 -0.115 3.876 3.960 0.052 0.000 0.301 124 G HA3 -0.115 3.876 3.960 0.052 0.000 0.301 124 G C 1.209 175.958 174.900 -0.252 0.000 1.233 124 G CA 1.399 46.431 45.100 -0.112 0.000 0.993 124 G HN 2.105 nan 8.290 nan 0.000 0.553 125 E N 0.136 120.030 120.200 -0.511 0.000 2.187 125 E HA -0.075 4.307 4.350 0.052 0.000 0.199 125 E C 1.696 177.792 176.600 -0.841 0.000 1.004 125 E CA 2.045 57.902 56.400 -0.905 0.000 0.813 125 E CB -0.316 28.289 29.700 -1.825 0.000 0.736 125 E HN 0.480 nan 8.360 nan 0.000 0.468 126 F N 0.675 120.475 119.950 -0.250 0.000 2.986 126 F HA 0.269 4.827 4.527 0.052 0.000 0.297 126 F C 1.053 176.826 175.800 -0.044 0.000 1.210 126 F CA -0.853 57.056 58.000 -0.151 0.000 1.346 126 F CB 0.056 38.981 39.000 -0.123 0.000 1.007 126 F HN -0.157 nan 8.300 nan 0.000 0.512 127 K N 0.382 120.803 120.400 0.034 0.000 2.559 127 K HA -0.322 4.029 4.320 0.052 0.000 0.127 127 K C 0.517 177.159 176.600 0.070 0.000 0.683 127 K CA 2.215 58.522 56.287 0.033 0.000 0.847 127 K CB -0.478 32.037 32.500 0.024 0.000 0.294 127 K HN 0.302 nan 8.250 nan 0.000 1.049 128 D N -0.342 120.112 120.400 0.091 0.000 2.363 128 D HA 0.039 4.710 4.640 0.052 0.000 0.214 128 D C 1.381 177.812 176.300 0.218 0.000 1.093 128 D CA 1.032 55.097 54.000 0.109 0.000 0.837 128 D CB 0.483 41.337 40.800 0.090 0.000 0.948 128 D HN 0.603 nan 8.370 nan 0.000 0.507 129 T N -2.837 111.866 114.554 0.248 0.000 3.034 129 T HA 0.379 4.760 4.350 0.052 0.000 0.248 129 T C 1.294 176.247 174.700 0.422 0.000 1.040 129 T CA 0.647 62.939 62.100 0.319 0.000 1.107 129 T CB 1.097 70.104 68.868 0.232 0.000 0.932 129 T HN 0.223 nan 8.240 nan 0.000 0.474 130 G N 1.098 110.113 108.800 0.360 0.000 2.542 130 G HA2 0.099 4.090 3.960 0.052 0.000 0.235 130 G HA3 0.099 4.090 3.960 0.052 0.000 0.235 130 G C -0.527 174.460 174.900 0.145 0.000 1.286 130 G CA 0.072 45.381 45.100 0.349 0.000 0.904 130 G HN 1.180 nan 8.290 nan 0.000 0.577 131 H N -2.351 116.667 119.070 -0.088 0.000 3.024 131 H HA 0.665 5.252 4.556 0.052 0.000 0.324 131 H C -1.476 173.842 175.328 -0.017 0.000 1.347 131 H CA 0.351 56.161 56.048 -0.396 0.000 1.182 131 H CB 1.691 30.457 29.762 -1.660 0.000 1.889 131 H HN 1.571 nan 8.280 nan 0.000 0.528 132 V N 2.238 121.721 119.914 -0.718 0.000 2.888 132 V HA 0.953 5.104 4.120 0.052 0.000 0.309 132 V C -1.360 174.495 176.094 -0.398 0.000 1.114 132 V CA 0.382 62.516 62.300 -0.277 0.000 0.940 132 V CB 1.285 33.056 31.823 -0.087 0.000 1.021 132 V HN 1.198 nan 8.190 nan 0.000 0.426 133 A N 6.249 129.097 122.820 0.047 0.000 2.569 133 A HA 0.904 5.255 4.320 0.052 0.000 0.290 133 A C -1.637 176.046 177.584 0.166 0.000 1.136 133 A CA -0.685 51.435 52.037 0.140 0.000 0.710 133 A CB 1.799 20.980 19.000 0.300 0.000 1.303 133 A HN 0.684 nan 8.150 nan 0.000 0.413 134 I N 1.400 122.048 120.570 0.131 0.000 2.354 134 I HA 0.336 4.537 4.170 0.052 0.000 0.292 134 I C -0.270 175.840 176.117 -0.011 0.000 0.989 134 I CA -0.379 60.903 61.300 -0.030 0.000 1.188 134 I CB 1.119 38.878 38.000 -0.401 0.000 1.342 134 I HN 0.498 nan 8.210 nan 0.000 0.457 135 I N 5.949 126.513 120.570 -0.011 0.000 2.396 135 I HA 0.054 4.255 4.170 0.052 0.000 0.289 135 I C 1.457 177.564 176.117 -0.017 0.000 1.056 135 I CA 0.132 61.420 61.300 -0.020 0.000 1.365 135 I CB 1.142 39.093 38.000 -0.081 0.000 1.407 135 I HN 0.698 nan 8.210 nan 0.000 0.509 136 T N 1.851 116.411 114.554 0.009 0.000 3.023 136 T HA 0.215 4.596 4.350 0.052 0.000 0.249 136 T C 0.618 175.327 174.700 0.016 0.000 1.050 136 T CA 0.075 62.213 62.100 0.063 0.000 1.088 136 T CB 0.331 69.284 68.868 0.142 0.000 0.946 136 T HN 0.580 nan 8.240 nan 0.000 0.480 137 Q N 0.310 120.069 119.800 -0.068 0.000 2.345 137 Q HA 0.595 4.966 4.340 0.052 0.000 0.275 137 Q C -1.886 173.944 176.000 -0.284 0.000 1.063 137 Q CA -0.961 54.736 55.803 -0.176 0.000 0.819 137 Q CB 2.657 31.298 28.738 -0.162 0.000 1.356 137 Q HN 0.129 nan 8.270 nan 0.000 0.418 138 L N 2.637 123.615 121.223 -0.408 0.000 2.322 138 L HA 0.563 4.934 4.340 0.052 0.000 0.281 138 L C -0.465 176.060 176.870 -0.575 0.000 1.014 138 L CA -0.267 54.348 54.840 -0.376 0.000 0.815 138 L CB 1.134 43.033 42.059 -0.267 0.000 1.247 138 L HN 0.703 nan 8.230 nan 0.000 0.421 139 H N 1.139 120.149 119.070 -0.099 0.000 2.908 139 H HA 0.278 4.866 4.556 0.053 0.000 0.350 139 H C 0.772 176.069 175.328 -0.052 0.000 1.217 139 H CA -0.162 55.840 56.048 -0.076 0.000 1.168 139 H CB 1.841 31.546 29.762 -0.095 0.000 1.891 139 H HN 0.678 nan 8.280 nan 0.000 0.566 140 G N 0.402 109.264 108.800 0.104 0.000 2.442 140 G HA2 -0.244 3.747 3.960 0.052 0.000 0.219 140 G HA3 -0.244 3.747 3.960 0.052 0.000 0.219 140 G C 0.775 175.698 174.900 0.039 0.000 1.141 140 G CA 0.999 46.131 45.100 0.052 0.000 0.763 140 G HN 0.686 nan 8.290 nan 0.000 0.554 141 N N -0.885 117.835 118.700 0.033 0.000 2.299 141 N HA 0.149 4.920 4.740 0.052 0.000 0.246 141 N C -0.161 175.348 175.510 -0.000 0.000 1.254 141 N CA -0.117 52.938 53.050 0.009 0.000 0.879 141 N CB 0.390 38.872 38.487 -0.008 0.000 1.214 141 N HN 0.600 nan 8.380 nan 0.000 0.510 142 K N -1.451 118.958 120.400 0.015 0.000 2.711 142 K HA 0.479 4.830 4.320 0.052 0.000 0.294 142 K C -1.659 174.943 176.600 0.003 0.000 1.037 142 K CA -0.950 55.330 56.287 -0.012 0.000 0.858 142 K CB 1.318 33.781 32.500 -0.061 0.000 1.521 142 K HN -0.091 nan 8.250 nan 0.000 0.386 143 V N -1.352 118.535 119.914 -0.046 0.000 2.876 143 V HA 0.750 4.901 4.120 0.052 0.000 0.312 143 V C -1.176 174.849 176.094 -0.114 0.000 1.085 143 V CA -1.003 61.250 62.300 -0.077 0.000 0.945 143 V CB 1.769 33.517 31.823 -0.125 0.000 1.017 143 V HN 0.777 nan 8.190 nan 0.000 0.428 144 R N 2.789 123.197 120.500 -0.153 0.000 2.474 144 R HA 0.848 5.219 4.340 0.052 0.000 0.295 144 R C -0.304 175.972 176.300 -0.041 0.000 0.980 144 R CA -0.379 55.566 56.100 -0.259 0.000 0.934 144 R CB 1.451 31.455 30.300 -0.493 0.000 1.101 144 R HN 1.020 nan 8.270 nan 0.000 0.469 145 I N -1.407 119.214 120.570 0.085 0.000 2.934 145 I HA 0.919 5.121 4.170 0.052 0.000 0.306 145 I C -0.936 175.296 176.117 0.192 0.000 1.110 145 I CA -1.336 60.049 61.300 0.143 0.000 1.019 145 I CB 2.679 40.797 38.000 0.197 0.000 1.227 145 I HN 0.549 nan 8.210 nan 0.000 0.434 146 A N 3.534 126.425 122.820 0.119 0.000 2.355 146 A HA 0.861 5.213 4.320 0.052 0.000 0.317 146 A C -0.722 176.758 177.584 -0.174 0.000 1.094 146 A CA -0.355 51.685 52.037 0.006 0.000 0.764 146 A CB 1.226 20.301 19.000 0.125 0.000 1.230 146 A HN 0.955 nan 8.150 nan 0.000 0.448 147 E N 1.503 121.400 120.200 -0.504 0.000 2.429 147 E HA 0.458 4.839 4.350 0.052 0.000 0.280 147 E C -1.565 174.699 176.600 -0.560 0.000 1.068 147 E CA -0.836 55.268 56.400 -0.494 0.000 0.837 147 E CB 0.925 30.613 29.700 -0.019 0.000 1.357 147 E HN 0.588 nan 8.360 nan 0.000 0.455 148 Q N 0.197 119.841 119.800 -0.261 0.000 2.351 148 Q HA 0.353 4.724 4.340 0.052 0.000 0.273 148 Q C -0.569 175.463 176.000 0.054 0.000 1.077 148 Q CA -0.850 54.892 55.803 -0.101 0.000 0.843 148 Q CB 1.259 30.058 28.738 0.102 0.000 1.367 148 Q HN 0.697 nan 8.270 nan 0.000 0.449 149 N N -0.106 118.592 118.700 -0.003 0.000 2.818 149 N HA -0.162 4.610 4.740 0.052 0.000 0.250 149 N C -0.717 174.760 175.510 -0.055 0.000 1.108 149 N CA 0.837 53.929 53.050 0.069 0.000 0.745 149 N CB -0.884 37.762 38.487 0.265 0.000 1.104 149 N HN 0.385 nan 8.380 nan 0.000 0.557 150 V N -0.990 118.774 119.914 -0.249 0.000 3.279 150 V HA 0.329 4.480 4.120 0.052 0.000 0.213 150 V C 0.707 176.649 176.094 -0.252 0.000 1.335 150 V CA 0.220 62.441 62.300 -0.133 0.000 1.317 150 V CB 0.406 32.210 31.823 -0.031 0.000 1.209 150 V HN 0.118 nan 8.190 nan 0.000 0.525 151 I N 1.701 122.089 120.570 -0.303 0.000 2.331 151 I HA 0.360 4.562 4.170 0.052 0.000 0.292 151 I C 0.554 176.425 176.117 -0.410 0.000 0.998 151 I CA 0.253 61.400 61.300 -0.255 0.000 1.267 151 I CB 0.719 38.622 38.000 -0.162 0.000 1.386 151 I HN 0.408 nan 8.210 nan 0.000 0.476 152 H N 2.847 121.903 119.070 -0.024 0.000 2.893 152 H HA 0.166 4.753 4.556 0.052 0.000 0.270 152 H C 0.525 175.823 175.328 -0.050 0.000 1.095 152 H CA 0.014 56.042 56.048 -0.032 0.000 1.186 152 H CB 0.856 30.619 29.762 0.002 0.000 1.562 152 H HN 0.524 nan 8.280 nan 0.000 0.536 153 S N 1.248 116.959 115.700 0.017 0.000 2.565 153 S HA 0.446 4.947 4.470 0.052 0.000 0.290 153 S C -2.837 171.719 174.600 -0.074 0.000 1.150 153 S CA -1.741 56.449 58.200 -0.017 0.000 1.058 153 S CB 2.359 65.550 63.200 -0.015 0.000 1.032 153 S HN -0.148 nan 8.310 nan 0.000 0.510 154 P HA 0.111 nan 4.420 nan 0.000 0.264 154 P C -0.686 176.536 177.300 -0.130 0.000 1.183 154 P CA 0.028 63.063 63.100 -0.109 0.000 0.763 154 P CB 0.237 31.887 31.700 -0.084 0.000 0.807 155 L N 5.348 126.472 121.223 -0.166 0.000 2.395 155 L HA 0.338 4.710 4.340 0.052 0.000 0.269 155 L C -1.755 175.009 176.870 -0.176 0.000 1.133 155 L CA -2.084 52.633 54.840 -0.205 0.000 0.812 155 L CB -0.036 41.871 42.059 -0.254 0.000 1.125 155 L HN 0.245 nan 8.230 nan 0.000 0.452 156 P HA -0.006 nan 4.420 nan 0.000 0.268 156 P C -0.835 176.389 177.300 -0.127 0.000 1.208 156 P CA -0.350 62.661 63.100 -0.148 0.000 0.777 156 P CB 0.302 31.902 31.700 -0.166 0.000 0.875 157 Q N 1.238 120.990 119.800 -0.079 0.000 2.286 157 Q HA 0.160 4.531 4.340 0.052 0.000 0.290 157 Q C 1.582 177.552 176.000 -0.049 0.000 1.049 157 Q CA 1.591 57.364 55.803 -0.051 0.000 0.923 157 Q CB -0.156 28.564 28.738 -0.031 0.000 1.183 157 Q HN 0.898 nan 8.270 nan 0.000 0.383 158 G N 2.570 111.351 108.800 -0.031 0.000 2.205 158 G HA2 -0.333 3.658 3.960 0.052 0.000 0.261 158 G HA3 -0.333 3.658 3.960 0.052 0.000 0.261 158 G C 0.256 175.139 174.900 -0.029 0.000 0.980 158 G CA 0.568 45.661 45.100 -0.012 0.000 0.632 158 G HN 0.554 nan 8.290 nan 0.000 0.533 159 Q N 0.591 120.316 119.800 -0.125 0.000 2.314 159 Q HA 0.480 4.851 4.340 0.052 0.000 0.257 159 Q C 0.551 176.400 176.000 -0.252 0.000 0.975 159 Q CA -0.261 55.364 55.803 -0.298 0.000 0.933 159 Q CB 0.279 28.673 28.738 -0.575 0.000 1.195 159 Q HN 0.538 nan 8.270 nan 0.000 0.426 160 Q N 5.686 125.435 119.800 -0.085 0.000 2.268 160 Q HA 0.184 4.555 4.340 0.052 0.000 0.289 160 Q C -1.114 175.012 176.000 0.210 0.000 0.893 160 Q CA -0.174 55.679 55.803 0.083 0.000 1.057 160 Q CB 0.496 29.349 28.738 0.191 0.000 1.173 160 Q HN 0.551 nan 8.270 nan 0.000 0.449 161 W N -1.174 120.146 121.300 0.034 0.000 3.137 161 W HA 0.291 4.984 4.660 0.056 0.000 0.324 161 W C 0.127 176.631 176.519 -0.026 0.000 1.253 161 W CA -0.748 56.605 57.345 0.014 0.000 1.183 161 W CB 0.449 29.931 29.460 0.037 0.000 1.424 161 W HN -0.051 nan 8.180 nan 0.000 0.566 162 T N -1.432 113.255 114.554 0.221 0.000 3.034 162 T HA 0.343 4.724 4.350 0.052 0.000 0.248 162 T C 0.497 175.352 174.700 0.259 0.000 1.040 162 T CA 0.309 62.447 62.100 0.063 0.000 1.107 162 T CB 0.686 69.531 68.868 -0.038 0.000 0.932 162 T HN 0.425 nan 8.240 nan 0.000 0.474 163 R N 0.860 121.644 120.500 0.473 0.000 2.739 163 R HA 0.504 4.875 4.340 0.052 0.000 0.271 163 R C -1.635 174.818 176.300 0.255 0.000 1.010 163 R CA -0.814 55.525 56.100 0.399 0.000 0.897 163 R CB 2.017 32.441 30.300 0.206 0.000 1.236 163 R HN 0.483 nan 8.270 nan 0.000 0.466 164 E N 2.820 123.063 120.200 0.071 0.000 2.210 164 E HA 0.483 4.864 4.350 0.052 0.000 0.266 164 E C -0.858 175.725 176.600 -0.029 0.000 0.883 164 E CA -0.788 55.523 56.400 -0.149 0.000 0.761 164 E CB 1.916 31.380 29.700 -0.392 0.000 1.156 164 E HN 0.243 nan 8.360 nan 0.000 0.412 165 L N 2.019 123.235 121.223 -0.011 0.000 2.329 165 L HA 0.394 4.765 4.340 0.052 0.000 0.279 165 L C 0.299 177.167 176.870 -0.002 0.000 1.014 165 L CA -1.044 53.815 54.840 0.031 0.000 0.814 165 L CB 1.712 43.824 42.059 0.087 0.000 1.257 165 L HN 0.693 nan 8.230 nan 0.000 0.424 166 E N 3.228 123.433 120.200 0.008 0.000 2.384 166 E HA 0.188 4.569 4.350 0.052 0.000 0.266 166 E C -0.944 175.662 176.600 0.009 0.000 1.012 166 E CA -0.233 56.167 56.400 0.000 0.000 0.901 166 E CB 1.032 30.735 29.700 0.006 0.000 0.967 166 E HN 0.469 nan 8.360 nan 0.000 0.435 167 M N 5.114 124.716 119.600 0.005 0.000 2.253 167 M HA 0.305 4.816 4.480 0.052 0.000 0.314 167 M C -1.817 174.496 176.300 0.021 0.000 1.019 167 M CA -0.817 54.494 55.300 0.019 0.000 0.932 167 M CB 1.554 34.160 32.600 0.010 0.000 1.606 167 M HN 0.261 nan 8.290 nan 0.000 0.430 168 V N 5.922 125.851 119.914 0.025 0.000 2.350 168 V HA 0.365 4.516 4.120 0.052 0.000 0.276 168 V C -0.528 175.540 176.094 -0.044 0.000 1.028 168 V CA -0.653 61.645 62.300 -0.004 0.000 0.860 168 V CB 1.404 33.228 31.823 0.002 0.000 0.990 168 V HN 0.661 nan 8.190 nan 0.000 0.453 169 V N 5.683 125.538 119.914 -0.099 0.000 2.311 169 V HA 0.486 4.637 4.120 0.052 0.000 0.275 169 V C -0.029 175.947 176.094 -0.197 0.000 1.022 169 V CA -0.372 61.775 62.300 -0.255 0.000 0.830 169 V CB 0.745 32.408 31.823 -0.266 0.000 1.012 169 V HN 0.931 nan 8.190 nan 0.000 0.452 170 E N 3.743 123.827 120.200 -0.194 0.000 2.308 170 E HA 0.401 4.782 4.350 0.052 0.000 0.275 170 E C -0.546 175.985 176.600 -0.115 0.000 0.890 170 E CA -0.936 55.391 56.400 -0.122 0.000 0.754 170 E CB 1.664 31.322 29.700 -0.070 0.000 1.207 170 E HN 0.639 nan 8.360 nan 0.000 0.426 171 N N 1.485 120.133 118.700 -0.085 0.000 2.714 171 N HA -0.257 4.514 4.740 0.052 0.000 0.252 171 N C 0.663 176.132 175.510 -0.067 0.000 1.014 171 N CA 1.272 54.286 53.050 -0.060 0.000 0.735 171 N CB -1.102 37.363 38.487 -0.037 0.000 0.924 171 N HN 1.068 nan 8.380 nan 0.000 0.540 172 G N -2.171 106.563 108.800 -0.109 0.000 2.168 172 G HA2 -0.366 3.625 3.960 0.052 0.000 0.263 172 G HA3 -0.366 3.625 3.960 0.052 0.000 0.263 172 G C 0.306 175.137 174.900 -0.115 0.000 0.977 172 G CA 0.636 45.677 45.100 -0.097 0.000 0.659 172 G HN 0.617 nan 8.290 nan 0.000 0.533 173 C N -0.688 118.502 119.300 -0.184 0.000 2.529 173 C HA 0.798 5.289 4.460 0.052 0.000 0.329 173 C C -0.386 174.449 174.990 -0.259 0.000 1.194 173 C CA -1.076 57.893 59.018 -0.083 0.000 1.779 173 C CB 1.056 28.803 27.740 0.011 0.000 2.322 173 C HN 0.326 nan 8.230 nan 0.000 0.500 174 Y N 0.558 120.940 120.300 0.138 0.000 2.331 174 Y HA 0.495 5.055 4.550 0.017 0.000 0.334 174 Y C 0.490 176.531 175.900 0.234 0.000 0.960 174 Y CA -0.327 57.861 58.100 0.146 0.000 1.130 174 Y CB 1.572 40.106 38.460 0.124 0.000 1.164 174 Y HN 0.534 nan 8.280 nan 0.000 0.458 175 T N 5.164 119.863 114.554 0.242 0.000 2.812 175 T HA 0.547 4.929 4.350 0.052 0.000 0.282 175 T C -0.464 174.327 174.700 0.152 0.000 0.990 175 T CA -0.679 61.543 62.100 0.204 0.000 0.960 175 T CB 0.678 69.609 68.868 0.105 0.000 0.948 175 T HN 0.375 nan 8.240 nan 0.000 0.438 176 L N 3.280 124.604 121.223 0.168 0.000 2.325 176 L HA 0.551 4.922 4.340 0.052 0.000 0.279 176 L C 0.290 177.201 176.870 0.068 0.000 1.054 176 L CA -0.816 54.076 54.840 0.087 0.000 0.804 176 L CB 1.214 43.310 42.059 0.062 0.000 1.200 176 L HN 0.390 nan 8.230 nan 0.000 0.436 177 K N 1.622 122.060 120.400 0.064 0.000 2.244 177 K HA 0.303 4.654 4.320 0.052 0.000 0.260 177 K C -0.984 175.689 176.600 0.122 0.000 0.951 177 K CA -0.887 55.448 56.287 0.080 0.000 0.826 177 K CB 2.052 34.588 32.500 0.060 0.000 1.108 177 K HN 0.396 nan 8.250 nan 0.000 0.433 178 D N 0.661 121.175 120.400 0.190 0.000 2.358 178 D HA 0.011 4.682 4.640 0.052 0.000 0.244 178 D C 1.083 177.494 176.300 0.186 0.000 1.163 178 D CA -0.047 54.143 54.000 0.316 0.000 0.945 178 D CB 1.281 42.418 40.800 0.562 0.000 1.152 178 D HN 0.610 nan 8.370 nan 0.000 0.451 179 T N -1.148 113.471 114.554 0.109 0.000 3.023 179 T HA 0.061 4.442 4.350 0.052 0.000 0.266 179 T C 0.994 175.564 174.700 -0.218 0.000 1.093 179 T CA 0.417 62.441 62.100 -0.126 0.000 1.129 179 T CB -0.347 68.336 68.868 -0.309 0.000 0.899 179 T HN 0.227 nan 8.240 nan 0.000 0.491 180 F N 1.902 121.905 119.950 0.089 0.000 2.377 180 F HA 0.438 4.996 4.527 0.051 0.000 0.328 180 F C 1.037 176.865 175.800 0.047 0.000 1.094 180 F CA -1.196 56.816 58.000 0.020 0.000 1.093 180 F CB 1.020 39.977 39.000 -0.071 0.000 1.214 180 F HN -0.116 nan 8.300 nan 0.000 0.518 181 D N -0.034 120.493 120.400 0.211 0.000 2.367 181 D HA -0.037 4.634 4.640 0.052 0.000 0.207 181 D C 1.038 177.402 176.300 0.107 0.000 1.034 181 D CA 0.689 54.766 54.000 0.128 0.000 0.861 181 D CB -0.075 40.774 40.800 0.080 0.000 0.943 181 D HN 0.532 nan 8.370 nan 0.000 0.515 182 D N -0.172 120.286 120.400 0.097 0.000 2.402 182 D HA -0.023 4.648 4.640 0.052 0.000 0.216 182 D C 0.618 176.950 176.300 0.054 0.000 1.128 182 D CA -0.078 53.950 54.000 0.047 0.000 0.833 182 D CB -0.419 40.379 40.800 -0.003 0.000 0.971 182 D HN 0.014 nan 8.370 nan 0.000 0.503 183 T N -2.758 111.873 114.554 0.130 0.000 2.862 183 T HA 0.628 5.009 4.350 0.052 0.000 0.276 183 T C 0.056 174.909 174.700 0.255 0.000 0.974 183 T CA -0.503 61.735 62.100 0.230 0.000 0.966 183 T CB 1.602 70.727 68.868 0.430 0.000 1.072 183 T HN -0.086 nan 8.240 nan 0.000 0.538 184 T N 1.203 115.950 114.554 0.323 0.000 2.949 184 T HA 0.451 4.832 4.350 0.052 0.000 0.300 184 T C -0.354 174.408 174.700 0.104 0.000 0.988 184 T CA -0.524 61.675 62.100 0.165 0.000 0.993 184 T CB 0.466 69.380 68.868 0.076 0.000 0.984 184 T HN 0.580 nan 8.240 nan 0.000 0.442 185 I N 4.265 124.774 120.570 -0.102 0.000 2.371 185 I HA 0.232 4.434 4.170 0.052 0.000 0.290 185 I C 1.197 177.106 176.117 -0.347 0.000 1.028 185 I CA -0.423 60.628 61.300 -0.415 0.000 1.345 185 I CB 1.313 39.015 38.000 -0.496 0.000 1.407 185 I HN 0.599 nan 8.210 nan 0.000 0.501 186 L N 5.702 126.649 121.223 -0.459 0.000 2.049 186 L HA 0.209 4.580 4.340 0.052 0.000 0.203 186 L C 1.148 177.495 176.870 -0.872 0.000 1.074 186 L CA 0.856 55.255 54.840 -0.735 0.000 0.749 186 L CB -0.316 41.099 42.059 -1.074 0.000 0.907 186 L HN 0.871 nan 8.230 nan 0.000 0.439 187 G N -2.130 106.245 108.800 -0.709 0.000 2.345 187 G HA2 0.142 4.133 3.960 0.052 0.000 0.285 187 G HA3 0.142 4.133 3.960 0.052 0.000 0.285 187 G C -2.407 172.539 174.900 0.076 0.000 1.297 187 G CA -0.432 44.439 45.100 -0.381 0.000 0.875 187 G HN 0.153 nan 8.290 nan 0.000 0.506 188 W N -0.675 120.774 121.300 0.249 0.000 2.706 188 W HA 0.869 5.548 4.660 0.032 0.000 0.346 188 W C -0.309 176.378 176.519 0.280 0.000 1.071 188 W CA -1.372 56.093 57.345 0.199 0.000 1.206 188 W CB 1.234 30.740 29.460 0.076 0.000 1.413 188 W HN 0.406 nan 8.180 nan 0.000 0.542 189 M N 3.537 123.360 119.600 0.372 0.000 2.404 189 M HA 0.568 5.079 4.480 0.052 0.000 0.338 189 M C -0.865 175.586 176.300 0.251 0.000 1.150 189 M CA -1.019 54.403 55.300 0.202 0.000 1.016 189 M CB 1.226 33.853 32.600 0.044 0.000 1.672 189 M HN 0.610 nan 8.290 nan 0.000 0.448 190 I N 1.452 122.178 120.570 0.260 0.000 2.647 190 I HA 0.220 4.421 4.170 0.052 0.000 0.295 190 I C 0.020 176.209 176.117 0.119 0.000 1.078 190 I CA -0.872 60.554 61.300 0.210 0.000 1.048 190 I CB 2.521 40.691 38.000 0.284 0.000 1.239 190 I HN 0.546 nan 8.210 nan 0.000 0.421 191 Q N 4.752 124.589 119.800 0.062 0.000 2.348 191 Q HA 0.286 4.657 4.340 0.052 0.000 0.251 191 Q C -0.835 175.199 176.000 0.057 0.000 1.113 191 Q CA 0.654 56.481 55.803 0.040 0.000 0.902 191 Q CB 0.674 29.430 28.738 0.029 0.000 1.333 191 Q HN 0.846 nan 8.270 nan 0.000 0.457 192 T N 1.858 116.438 114.554 0.043 0.000 2.722 192 T HA 0.278 4.659 4.350 0.052 0.000 0.314 192 T C -1.444 173.259 174.700 0.006 0.000 1.675 192 T CA -0.603 61.527 62.100 0.050 0.000 1.003 192 T CB 1.389 70.318 68.868 0.101 0.000 1.602 192 T HN 0.540 nan 8.240 nan 0.000 0.496 193 E N 0.000 120.209 120.200 0.015 0.000 2.725 193 E HA 0.000 4.381 4.350 0.052 0.000 0.291 193 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 193 E CB 0.000 29.708 29.700 0.013 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440