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 1a95_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEKYIVTWDM LQIHARKLAS RLMPSEQWKG IIAVSRGGLV PGALLARELG DATA SEQUENCE IRHVDTVCIS SYXXXXXREL KVLKRAEGDG EGFIVIDDLV DTGGTAVAIR DATA SEQUENCE EMYPKAHFVT IFAKPAGRPL VDDYVVDIPQ DTWIEQPWDM GVVFVPPISG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 E N -0.658 119.568 120.200 0.044 0.000 2.154 3 E HA 0.627 4.977 4.350 -0.000 0.000 0.253 3 E C -1.963 174.688 176.600 0.085 0.000 1.475 3 E CA -0.176 56.253 56.400 0.047 0.000 0.933 3 E CB -0.219 29.502 29.700 0.036 0.000 1.511 3 E HN 0.781 nan 8.360 nan 0.000 0.467 4 K N 0.001 120.450 120.400 0.080 0.000 2.206 4 K HA 0.579 4.899 4.320 -0.000 0.000 0.264 4 K C -1.357 175.295 176.600 0.085 0.000 0.967 4 K CA -0.747 55.612 56.287 0.120 0.000 0.844 4 K CB 1.577 34.149 32.500 0.120 0.000 1.099 4 K HN 0.586 nan 8.250 nan 0.000 0.441 5 Y N 4.895 125.155 120.300 -0.067 0.000 2.452 5 Y HA 0.174 4.724 4.550 -0.000 0.000 0.348 5 Y C -0.399 175.399 175.900 -0.169 0.000 0.985 5 Y CA -0.827 57.197 58.100 -0.128 0.000 1.214 5 Y CB 0.371 38.711 38.460 -0.201 0.000 1.136 5 Y HN 0.388 nan 8.280 nan 0.000 0.523 6 I N 7.860 128.164 120.570 -0.445 0.000 2.416 6 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 6 I C -0.461 175.374 176.117 -0.471 0.000 1.051 6 I CA -0.473 60.606 61.300 -0.369 0.000 1.375 6 I CB 0.763 38.610 38.000 -0.255 0.000 1.407 6 I HN 0.297 nan 8.210 nan 0.000 0.516 7 V N 6.008 125.714 119.914 -0.347 0.000 2.376 7 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 7 V C 0.527 176.461 176.094 -0.267 0.000 1.015 7 V CA -0.694 61.460 62.300 -0.242 0.000 0.834 7 V CB 1.592 33.320 31.823 -0.158 0.000 1.001 7 V HN 0.897 nan 8.190 nan 0.000 0.428 8 T N -0.099 114.349 114.554 -0.177 0.000 2.881 8 T HA 0.286 4.636 4.350 -0.000 0.000 0.278 8 T C 0.804 175.451 174.700 -0.089 0.000 0.982 8 T CA -0.329 61.679 62.100 -0.154 0.000 0.989 8 T CB 1.037 69.877 68.868 -0.047 0.000 1.058 8 T HN 0.527 nan 8.240 nan 0.000 0.529 9 W N 0.368 121.659 121.300 -0.014 0.000 2.338 9 W HA -0.070 4.590 4.660 -0.000 0.000 0.304 9 W C 2.162 178.680 176.519 -0.002 0.000 1.212 9 W CA 1.000 58.355 57.345 0.017 0.000 1.264 9 W CB -0.334 29.145 29.460 0.033 0.000 1.142 9 W HN 0.729 nan 8.180 nan 0.000 0.512 10 D N -0.337 120.191 120.400 0.213 0.000 2.104 10 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 10 D C 2.120 178.420 176.300 -0.000 0.000 0.994 10 D CA 1.557 55.611 54.000 0.090 0.000 0.830 10 D CB -0.500 40.332 40.800 0.052 0.000 0.959 10 D HN 0.062 nan 8.370 nan 0.000 0.452 11 M N 0.153 119.727 119.600 -0.043 0.000 2.132 11 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 11 M C 2.363 178.475 176.300 -0.314 0.000 1.065 11 M CA 0.621 55.803 55.300 -0.196 0.000 1.122 11 M CB -1.113 31.427 32.600 -0.101 0.000 1.365 11 M HN 0.047 nan 8.290 nan 0.000 0.411 12 L N 0.636 121.836 121.223 -0.038 0.000 2.042 12 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 12 L C 2.530 179.427 176.870 0.046 0.000 1.076 12 L CA 1.911 56.800 54.840 0.082 0.000 0.749 12 L CB -0.740 41.407 42.059 0.147 0.000 0.893 12 L HN 0.412 nan 8.230 nan 0.000 0.432 13 Q N -0.627 119.207 119.800 0.057 0.000 2.119 13 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 13 Q C 2.252 178.241 176.000 -0.019 0.000 0.972 13 Q CA 1.893 57.728 55.803 0.055 0.000 0.847 13 Q CB -0.151 28.634 28.738 0.078 0.000 0.903 13 Q HN 0.666 nan 8.270 nan 0.000 0.433 14 I N 0.301 120.803 120.570 -0.114 0.000 2.226 14 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 14 I C 2.072 178.134 176.117 -0.092 0.000 1.100 14 I CA 1.012 62.230 61.300 -0.137 0.000 1.374 14 I CB -0.386 37.484 38.000 -0.217 0.000 1.057 14 I HN 0.340 nan 8.210 nan 0.000 0.413 15 H N 0.663 119.719 119.070 -0.023 0.000 2.389 15 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 15 H C 2.349 177.628 175.328 -0.081 0.000 1.081 15 H CA 1.363 57.361 56.048 -0.083 0.000 1.345 15 H CB -0.532 29.121 29.762 -0.181 0.000 1.393 15 H HN 0.339 nan 8.280 nan 0.000 0.520 16 A N 1.379 124.234 122.820 0.059 0.000 1.933 16 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 16 A C 2.504 180.097 177.584 0.015 0.000 1.175 16 A CA 1.394 53.449 52.037 0.029 0.000 0.628 16 A CB -0.373 18.657 19.000 0.050 0.000 0.814 16 A HN 0.300 nan 8.150 nan 0.000 0.444 17 R N -0.757 119.752 120.500 0.015 0.000 2.115 17 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 17 R C 2.285 178.590 176.300 0.009 0.000 1.111 17 R CA 1.414 57.520 56.100 0.011 0.000 0.976 17 R CB -0.196 30.108 30.300 0.007 0.000 0.870 17 R HN 0.536 nan 8.270 nan 0.000 0.445 18 K N 0.908 121.315 120.400 0.012 0.000 2.148 18 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 18 K C 2.013 178.607 176.600 -0.010 0.000 1.050 18 K CA 0.776 57.066 56.287 0.005 0.000 0.942 18 K CB 0.057 32.567 32.500 0.016 0.000 0.724 18 K HN 0.156 nan 8.250 nan 0.000 0.446 19 L N 0.279 121.492 121.223 -0.017 0.000 2.072 19 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 19 L C 2.307 179.172 176.870 -0.008 0.000 1.079 19 L CA 1.337 56.159 54.840 -0.030 0.000 0.752 19 L CB -0.454 41.575 42.059 -0.049 0.000 0.906 19 L HN 0.226 nan 8.230 nan 0.000 0.436 20 A N 0.025 122.843 122.820 -0.003 0.000 1.940 20 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 20 A C 2.398 180.001 177.584 0.030 0.000 1.176 20 A CA 2.119 54.162 52.037 0.010 0.000 0.631 20 A CB -0.819 18.186 19.000 0.009 0.000 0.814 20 A HN 0.660 nan 8.150 nan 0.000 0.446 21 S N -0.423 115.290 115.700 0.022 0.000 2.447 21 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 21 S C 1.812 176.432 174.600 0.033 0.000 1.006 21 S CA 1.104 59.319 58.200 0.025 0.000 0.957 21 S CB -0.367 62.841 63.200 0.013 0.000 0.773 21 S HN 0.652 nan 8.310 nan 0.000 0.507 22 R N 0.454 120.976 120.500 0.035 0.000 2.200 22 R HA 0.319 4.659 4.340 -0.000 0.000 0.208 22 R C 1.376 177.736 176.300 0.099 0.000 1.033 22 R CA 0.545 56.674 56.100 0.048 0.000 1.000 22 R CB -0.310 30.009 30.300 0.032 0.000 0.906 22 R HN 0.412 nan 8.270 nan 0.000 0.462 23 L N 0.791 122.092 121.223 0.131 0.000 2.627 23 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 23 L C 0.308 177.382 176.870 0.339 0.000 1.150 23 L CA -0.112 54.894 54.840 0.277 0.000 0.917 23 L CB -0.052 42.111 42.059 0.173 0.000 1.104 23 L HN 0.078 nan 8.230 nan 0.000 0.445 24 M N 0.396 120.090 119.600 0.156 0.000 2.250 24 M HA 0.338 4.817 4.480 -0.000 0.000 0.344 24 M C -2.002 174.306 176.300 0.014 0.000 1.150 24 M CA -1.853 53.500 55.300 0.087 0.000 1.147 24 M CB 0.219 32.847 32.600 0.048 0.000 1.498 24 M HN -0.238 nan 8.290 nan 0.000 0.461 25 P HA 0.152 nan 4.420 nan 0.000 0.272 25 P C 0.403 177.685 177.300 -0.031 0.000 1.240 25 P CA -0.163 62.910 63.100 -0.044 0.000 0.791 25 P CB 0.472 32.118 31.700 -0.090 0.000 0.978 26 S N -0.703 115.010 115.700 0.021 0.000 2.470 26 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 26 S C 1.297 175.902 174.600 0.008 0.000 1.006 26 S CA 0.465 58.730 58.200 0.109 0.000 0.934 26 S CB -0.629 62.633 63.200 0.103 0.000 0.778 26 S HN 0.313 nan 8.310 nan 0.000 0.517 27 E N 2.486 122.640 120.200 -0.077 0.000 2.265 27 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 27 E C 2.115 178.592 176.600 -0.204 0.000 0.996 27 E CA 1.315 57.651 56.400 -0.107 0.000 0.832 27 E CB -0.514 29.130 29.700 -0.095 0.000 0.756 27 E HN 0.957 nan 8.360 nan 0.000 0.491 28 Q N -0.772 118.791 119.800 -0.395 0.000 2.488 28 Q HA -0.081 4.259 4.340 -0.000 0.000 0.211 28 Q C -0.213 175.373 176.000 -0.691 0.000 0.967 28 Q CA 0.349 55.782 55.803 -0.615 0.000 0.926 28 Q CB -0.122 28.088 28.738 -0.880 0.000 0.992 28 Q HN 0.267 nan 8.270 nan 0.000 0.506 29 W N 0.054 121.281 121.300 -0.122 0.000 2.478 29 W HA 0.533 5.193 4.660 -0.000 0.000 0.318 29 W C 0.958 177.316 176.519 -0.268 0.000 1.062 29 W CA -0.522 56.715 57.345 -0.181 0.000 1.210 29 W CB 1.533 30.903 29.460 -0.151 0.000 1.325 29 W HN -0.118 nan 8.180 nan 0.000 0.496 30 K N 2.061 122.347 120.400 -0.189 0.000 2.211 30 K HA 0.537 4.857 4.320 -0.000 0.000 0.201 30 K C 0.786 176.953 176.600 -0.721 0.000 1.052 30 K CA 1.154 57.163 56.287 -0.462 0.000 0.973 30 K CB -0.146 32.012 32.500 -0.570 0.000 0.766 30 K HN 0.783 nan 8.250 nan 0.000 0.466 31 G N -1.388 106.847 108.800 -0.942 0.000 2.430 31 G HA2 0.501 4.461 3.960 -0.000 0.000 0.300 31 G HA3 0.501 4.461 3.960 -0.000 0.000 0.300 31 G C -1.828 172.905 174.900 -0.277 0.000 1.330 31 G CA -0.492 44.241 45.100 -0.612 0.000 0.813 31 G HN 0.187 nan 8.290 nan 0.000 0.487 32 I N 0.381 120.992 120.570 0.068 0.000 2.545 32 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 32 I C -0.675 175.550 176.117 0.180 0.000 1.040 32 I CA -0.761 60.592 61.300 0.087 0.000 1.068 32 I CB 2.303 40.298 38.000 -0.007 0.000 1.251 32 I HN 0.235 nan 8.210 nan 0.000 0.424 33 I N 5.506 126.134 120.570 0.096 0.000 2.359 33 I HA 0.433 4.603 4.170 -0.000 0.000 0.284 33 I C 0.259 176.359 176.117 -0.028 0.000 1.018 33 I CA -0.434 60.853 61.300 -0.022 0.000 1.173 33 I CB 1.522 39.357 38.000 -0.274 0.000 1.326 33 I HN 0.580 nan 8.210 nan 0.000 0.462 34 A N 6.694 129.510 122.820 -0.006 0.000 2.320 34 A HA 0.556 4.876 4.320 -0.000 0.000 0.287 34 A C -0.109 177.479 177.584 0.007 0.000 1.181 34 A CA -0.401 51.637 52.037 0.001 0.000 0.831 34 A CB 0.612 19.607 19.000 -0.008 0.000 1.102 34 A HN 0.476 nan 8.150 nan 0.000 0.513 35 V N 3.260 123.195 119.914 0.036 0.000 2.427 35 V HA 0.165 4.285 4.120 -0.000 0.000 0.268 35 V C 1.068 177.172 176.094 0.018 0.000 1.046 35 V CA -0.016 62.315 62.300 0.051 0.000 0.970 35 V CB 0.894 32.782 31.823 0.109 0.000 1.001 35 V HN 0.920 nan 8.190 nan 0.000 0.476 36 S N 5.133 120.837 115.700 0.006 0.000 2.531 36 S HA 0.281 4.751 4.470 -0.000 0.000 0.279 36 S C 1.048 175.642 174.600 -0.010 0.000 1.305 36 S CA -0.319 57.868 58.200 -0.021 0.000 1.058 36 S CB 0.225 63.417 63.200 -0.014 0.000 0.899 36 S HN 0.741 nan 8.310 nan 0.000 0.493 37 R N 3.152 123.629 120.500 -0.039 0.000 2.404 37 R HA 0.180 4.520 4.340 -0.000 0.000 0.237 37 R C 2.221 178.383 176.300 -0.230 0.000 0.907 37 R CA 0.412 56.437 56.100 -0.126 0.000 1.063 37 R CB -0.131 30.081 30.300 -0.146 0.000 1.134 37 R HN 0.731 nan 8.270 nan 0.000 0.529 38 G N 0.714 109.452 108.800 -0.103 0.000 2.418 38 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 38 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 38 G C 1.278 176.134 174.900 -0.073 0.000 1.158 38 G CA 0.920 45.991 45.100 -0.049 0.000 0.771 38 G HN 0.400 nan 8.290 nan 0.000 0.545 39 G N 0.022 108.805 108.800 -0.029 0.000 2.920 39 G HA2 0.202 4.162 3.960 -0.000 0.000 0.208 39 G HA3 0.202 4.162 3.960 -0.000 0.000 0.208 39 G C 1.561 176.432 174.900 -0.049 0.000 1.159 39 G CA -0.085 45.011 45.100 -0.007 0.000 0.784 39 G HN 0.404 nan 8.290 nan 0.000 0.535 40 L N -0.014 121.134 121.223 -0.126 0.000 2.005 40 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 40 L C 2.873 179.699 176.870 -0.073 0.000 1.072 40 L CA 0.777 55.550 54.840 -0.111 0.000 0.744 40 L CB -0.591 41.373 42.059 -0.159 0.000 0.895 40 L HN 0.093 nan 8.230 nan 0.000 0.433 41 V N -0.135 119.716 119.914 -0.106 0.000 2.307 41 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 41 V C -0.228 175.935 176.094 0.115 0.000 1.045 41 V CA 1.861 64.198 62.300 0.062 0.000 1.024 41 V CB -1.512 30.453 31.823 0.236 0.000 0.651 41 V HN 0.303 nan 8.190 nan 0.000 0.449 42 P HA -0.080 nan 4.420 nan 0.000 0.217 42 P C 1.699 179.024 177.300 0.041 0.000 1.150 42 P CA 1.711 64.872 63.100 0.101 0.000 0.832 42 P CB -0.270 31.490 31.700 0.099 0.000 0.787 43 G N -0.020 108.791 108.800 0.017 0.000 2.422 43 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 43 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 43 G C 1.588 176.491 174.900 0.004 0.000 1.140 43 G CA 0.810 45.909 45.100 -0.002 0.000 0.775 43 G HN 0.295 nan 8.290 nan 0.000 0.545 44 A N 0.463 123.292 122.820 0.015 0.000 1.929 44 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 44 A C 2.380 179.978 177.584 0.022 0.000 1.176 44 A CA 0.929 52.975 52.037 0.016 0.000 0.628 44 A CB -0.278 18.733 19.000 0.019 0.000 0.816 44 A HN 0.347 nan 8.150 nan 0.000 0.444 45 L N -0.648 120.598 121.223 0.039 0.000 2.109 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 45 L C 2.454 179.336 176.870 0.019 0.000 1.086 45 L CA 0.738 55.602 54.840 0.039 0.000 0.760 45 L CB -0.477 41.621 42.059 0.066 0.000 0.910 45 L HN 0.353 nan 8.230 nan 0.000 0.437 46 L N -0.340 120.886 121.223 0.005 0.000 2.093 46 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 46 L C 2.887 179.749 176.870 -0.013 0.000 1.085 46 L CA 1.015 55.845 54.840 -0.016 0.000 0.755 46 L CB -0.720 41.309 42.059 -0.050 0.000 0.904 46 L HN 0.233 nan 8.230 nan 0.000 0.435 47 A N -0.117 122.698 122.820 -0.007 0.000 1.933 47 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 47 A C 2.482 180.071 177.584 0.008 0.000 1.175 47 A CA 1.422 53.459 52.037 0.001 0.000 0.628 47 A CB -0.481 18.523 19.000 0.007 0.000 0.814 47 A HN 0.250 nan 8.150 nan 0.000 0.444 48 R N -0.255 120.250 120.500 0.009 0.000 2.062 48 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 48 R C 1.658 177.965 176.300 0.012 0.000 1.125 48 R CA 1.518 57.624 56.100 0.010 0.000 0.966 48 R CB -0.356 29.949 30.300 0.009 0.000 0.861 48 R HN 0.484 nan 8.270 nan 0.000 0.433 49 E N 0.775 120.983 120.200 0.012 0.000 2.106 49 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 49 E C 2.054 178.667 176.600 0.022 0.000 0.984 49 E CA 0.849 57.258 56.400 0.015 0.000 0.806 49 E CB -0.059 29.650 29.700 0.014 0.000 0.750 49 E HN 0.369 nan 8.360 nan 0.000 0.458 50 L N -0.658 120.579 121.223 0.024 0.000 2.477 50 L HA 0.159 4.499 4.340 -0.000 0.000 0.220 50 L C 1.221 178.116 176.870 0.042 0.000 1.106 50 L CA 0.444 55.311 54.840 0.044 0.000 0.851 50 L CB -0.039 42.054 42.059 0.056 0.000 0.994 50 L HN 0.201 nan 8.230 nan 0.000 0.462 51 G N 1.410 110.227 108.800 0.028 0.000 2.182 51 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 51 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 51 G C 0.064 174.982 174.900 0.029 0.000 1.042 51 G CA -0.223 44.892 45.100 0.025 0.000 0.775 51 G HN 0.284 nan 8.290 nan 0.000 0.501 52 I N -0.207 120.381 120.570 0.030 0.000 2.304 52 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 52 I C 1.546 177.686 176.117 0.039 0.000 1.018 52 I CA -0.668 60.653 61.300 0.034 0.000 1.260 52 I CB 1.222 39.237 38.000 0.024 0.000 1.390 52 I HN 0.071 nan 8.210 nan 0.000 0.475 53 R N 2.339 122.869 120.500 0.051 0.000 2.280 53 R HA 0.034 4.374 4.340 -0.000 0.000 0.195 53 R C 0.438 176.778 176.300 0.067 0.000 0.935 53 R CA 0.137 56.264 56.100 0.045 0.000 1.033 53 R CB 0.023 30.342 30.300 0.032 0.000 0.964 53 R HN 0.525 nan 8.270 nan 0.000 0.489 54 H N 0.626 119.699 119.070 0.005 0.000 2.820 54 H HA 0.285 4.841 4.556 -0.000 0.000 0.278 54 H C -1.251 174.104 175.328 0.044 0.000 1.142 54 H CA -0.442 55.624 56.048 0.030 0.000 1.346 54 H CB 0.421 30.198 29.762 0.025 0.000 1.438 54 H HN -0.209 nan 8.280 nan 0.000 0.473 55 V N 5.638 125.611 119.914 0.099 0.000 2.483 55 V HA 0.193 4.313 4.120 -0.000 0.000 0.297 55 V C -0.305 175.833 176.094 0.074 0.000 1.027 55 V CA -0.786 61.587 62.300 0.120 0.000 0.855 55 V CB 1.552 33.403 31.823 0.046 0.000 0.995 55 V HN 0.792 nan 8.190 nan 0.000 0.424 56 D N 2.245 122.730 120.400 0.141 0.000 2.525 56 D HA 0.809 5.448 4.640 -0.000 0.000 0.249 56 D C -0.191 176.125 176.300 0.027 0.000 1.072 56 D CA 0.008 54.051 54.000 0.071 0.000 1.067 56 D CB 2.601 43.470 40.800 0.114 0.000 1.282 56 D HN 0.700 nan 8.370 nan 0.000 0.587 57 T N -2.682 111.877 114.554 0.008 0.000 2.906 57 T HA 0.627 4.976 4.350 -0.000 0.000 0.295 57 T C -1.120 173.589 174.700 0.015 0.000 1.075 57 T CA -0.874 61.226 62.100 0.001 0.000 1.005 57 T CB 1.408 70.276 68.868 0.001 0.000 1.136 57 T HN 0.141 nan 8.240 nan 0.000 0.498 58 V N 1.230 121.161 119.914 0.029 0.000 2.447 58 V HA 0.531 4.651 4.120 -0.000 0.000 0.292 58 V C -1.016 175.112 176.094 0.056 0.000 1.021 58 V CA -0.701 61.647 62.300 0.079 0.000 0.850 58 V CB 0.162 32.086 31.823 0.169 0.000 1.005 58 V HN 1.277 nan 8.190 nan 0.000 0.426 59 C N 7.762 127.088 119.300 0.043 0.000 2.295 59 C HA 0.677 5.137 4.460 -0.000 0.000 0.331 59 C C 0.055 175.061 174.990 0.027 0.000 1.280 59 C CA -0.747 58.288 59.018 0.028 0.000 1.746 59 C CB -0.235 27.516 27.740 0.017 0.000 2.328 59 C HN 0.747 nan 8.230 nan 0.000 0.521 60 I N 2.465 123.050 120.570 0.025 0.000 2.533 60 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 60 I C -0.072 176.057 176.117 0.020 0.000 1.056 60 I CA 0.159 61.471 61.300 0.020 0.000 1.057 60 I CB 1.960 39.972 38.000 0.019 0.000 1.240 60 I HN 0.595 nan 8.210 nan 0.000 0.423 61 S N 3.378 119.087 115.700 0.016 0.000 2.568 61 S HA 0.854 5.324 4.470 -0.000 0.000 0.302 61 S C -0.200 174.409 174.600 0.016 0.000 1.082 61 S CA -0.242 57.968 58.200 0.018 0.000 1.009 61 S CB 1.679 64.888 63.200 0.015 0.000 1.069 61 S HN 0.780 nan 8.310 nan 0.000 0.500 62 S N 0.777 116.489 115.700 0.020 0.000 2.687 62 S HA 0.944 5.414 4.470 -0.000 0.000 0.283 62 S C -0.274 174.335 174.600 0.014 0.000 1.170 62 S CA -0.053 58.158 58.200 0.018 0.000 1.008 62 S CB 0.541 63.755 63.200 0.025 0.000 1.026 62 S HN 1.849 nan 8.310 nan 0.000 0.541 70 E N 0.170 120.370 120.200 0.001 0.000 2.221 70 E HA 0.974 5.324 4.350 -0.000 0.000 0.268 70 E C 0.496 177.094 176.600 -0.003 0.000 0.933 70 E CA -0.181 56.217 56.400 -0.003 0.000 0.809 70 E CB 1.553 31.250 29.700 -0.005 0.000 1.190 70 E HN 2.252 nan 8.360 nan 0.000 0.406 71 L N 0.949 122.168 121.223 -0.007 0.000 2.439 71 L HA 0.923 5.263 4.340 -0.000 0.000 0.259 71 L C 0.503 177.367 176.870 -0.009 0.000 1.129 71 L CA -0.466 54.370 54.840 -0.006 0.000 0.803 71 L CB 0.566 42.617 42.059 -0.012 0.000 1.161 71 L HN 0.846 nan 8.230 nan 0.000 0.462 72 K N 1.452 121.849 120.400 -0.005 0.000 2.565 72 K HA 0.760 5.080 4.320 -0.000 0.000 0.249 72 K C -1.160 175.437 176.600 -0.005 0.000 0.958 72 K CA -0.269 56.015 56.287 -0.006 0.000 0.806 72 K CB 1.617 34.116 32.500 -0.001 0.000 1.194 72 K HN 1.220 nan 8.250 nan 0.000 0.434 73 V N 6.635 126.543 119.914 -0.011 0.000 2.372 73 V HA 0.209 4.329 4.120 -0.000 0.000 0.261 73 V C 0.924 177.017 176.094 -0.001 0.000 1.055 73 V CA -0.130 62.166 62.300 -0.007 0.000 0.930 73 V CB 0.294 32.105 31.823 -0.021 0.000 1.031 73 V HN 0.912 nan 8.190 nan 0.000 0.479 74 L N 2.759 123.986 121.223 0.006 0.000 2.109 74 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 74 L C 1.195 178.070 176.870 0.008 0.000 1.086 74 L CA 1.156 56.000 54.840 0.007 0.000 0.760 74 L CB -0.067 41.998 42.059 0.009 0.000 0.910 74 L HN 0.761 nan 8.230 nan 0.000 0.437 75 K N 0.364 120.773 120.400 0.014 0.000 2.572 75 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 75 K C -1.671 174.952 176.600 0.038 0.000 0.932 75 K CA -0.579 55.720 56.287 0.020 0.000 0.838 75 K CB 2.465 34.976 32.500 0.018 0.000 1.366 75 K HN 0.047 nan 8.250 nan 0.000 0.425 76 R N 1.067 121.595 120.500 0.046 0.000 2.621 76 R HA 0.722 5.062 4.340 -0.000 0.000 0.284 76 R C -1.007 175.365 176.300 0.120 0.000 0.998 76 R CA -0.716 55.443 56.100 0.098 0.000 0.895 76 R CB 1.534 31.860 30.300 0.042 0.000 1.195 76 R HN 0.505 nan 8.270 nan 0.000 0.450 77 A N 1.597 124.537 122.820 0.200 0.000 2.425 77 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 77 A C 0.277 177.947 177.584 0.144 0.000 1.077 77 A CA 0.153 52.249 52.037 0.099 0.000 0.781 77 A CB -0.241 18.711 19.000 -0.080 0.000 1.020 77 A HN 1.005 nan 8.150 nan 0.000 0.494 78 E N 0.083 120.303 120.200 0.033 0.000 2.366 78 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 78 E C 0.847 177.430 176.600 -0.029 0.000 1.051 78 E CA 0.347 56.757 56.400 0.017 0.000 0.884 78 E CB 0.209 29.918 29.700 0.015 0.000 1.006 78 E HN 2.649 nan 8.360 nan 0.000 0.417 79 G N 1.101 109.903 108.800 0.004 0.000 2.710 79 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.668 79 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.668 79 G C 0.162 175.096 174.900 0.056 0.000 1.320 79 G CA 0.481 45.581 45.100 0.000 0.000 0.860 79 G HN 1.296 nan 8.290 nan 0.000 0.538 80 D N -0.576 119.859 120.400 0.059 0.000 2.328 80 D HA 0.401 5.041 4.640 -0.000 0.000 0.221 80 D C 1.764 178.173 176.300 0.181 0.000 1.072 80 D CA 1.049 55.100 54.000 0.085 0.000 0.850 80 D CB -0.240 40.592 40.800 0.054 0.000 0.922 80 D HN 2.283 nan 8.370 nan 0.000 0.516 81 G N -0.845 108.048 108.800 0.156 0.000 2.143 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 81 G C 0.318 175.391 174.900 0.287 0.000 0.991 81 G CA 0.293 45.471 45.100 0.131 0.000 0.689 81 G HN 0.842 nan 8.290 nan 0.000 0.522 82 E N 0.082 120.440 120.200 0.263 0.000 2.328 82 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 82 E C 1.955 178.774 176.600 0.366 0.000 1.057 82 E CA 0.968 57.528 56.400 0.267 0.000 0.916 82 E CB -0.187 29.618 29.700 0.174 0.000 0.993 82 E HN 2.234 nan 8.360 nan 0.000 0.446 83 G N 1.559 110.559 108.800 0.333 0.000 2.176 83 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.253 83 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.253 83 G C 0.067 175.181 174.900 0.357 0.000 0.979 83 G CA 0.215 45.485 45.100 0.283 0.000 0.641 83 G HN 0.607 nan 8.290 nan 0.000 0.530 84 F N 0.072 120.171 119.950 0.247 0.000 2.440 84 F HA 0.766 5.293 4.527 -0.000 0.000 0.328 84 F C 0.875 176.672 175.800 -0.005 0.000 1.070 84 F CA -1.116 56.946 58.000 0.103 0.000 1.011 84 F CB 1.246 40.236 39.000 -0.017 0.000 1.226 84 F HN -0.061 nan 8.300 nan 0.000 0.491 85 I N 2.488 123.044 120.570 -0.024 0.000 2.389 85 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 85 I C -1.143 174.949 176.117 -0.041 0.000 0.999 85 I CA -0.810 60.363 61.300 -0.212 0.000 1.129 85 I CB 1.554 39.232 38.000 -0.537 0.000 1.288 85 I HN 0.088 nan 8.210 nan 0.000 0.444 86 V N 7.672 127.610 119.914 0.040 0.000 2.370 86 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 86 V C -0.098 176.089 176.094 0.154 0.000 1.029 86 V CA -0.463 61.898 62.300 0.102 0.000 0.870 86 V CB 1.856 33.784 31.823 0.174 0.000 0.984 86 V HN 0.535 nan 8.190 nan 0.000 0.451 87 I N 3.807 124.422 120.570 0.076 0.000 2.545 87 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 87 I C -1.340 174.816 176.117 0.065 0.000 1.040 87 I CA -0.230 61.076 61.300 0.010 0.000 1.068 87 I CB 2.145 40.116 38.000 -0.048 0.000 1.251 87 I HN 0.591 nan 8.210 nan 0.000 0.424 88 D N 4.127 124.543 120.400 0.027 0.000 2.547 88 D HA 0.202 4.842 4.640 -0.000 0.000 0.231 88 D C 0.257 176.588 176.300 0.052 0.000 1.099 88 D CA -0.302 53.747 54.000 0.082 0.000 0.901 88 D CB 1.995 42.904 40.800 0.181 0.000 1.478 88 D HN 0.642 nan 8.370 nan 0.000 0.471 89 D N 1.196 121.676 120.400 0.132 0.000 2.178 89 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 89 D C 0.855 177.275 176.300 0.199 0.000 0.974 89 D CA 1.011 55.144 54.000 0.221 0.000 0.841 89 D CB 0.032 41.084 40.800 0.421 0.000 0.953 89 D HN 0.352 nan 8.370 nan 0.000 0.478 90 L N -3.780 117.521 121.223 0.129 0.000 2.765 90 L HA 0.681 5.021 4.340 -0.000 0.000 0.263 90 L C -1.518 175.369 176.870 0.028 0.000 1.068 90 L CA -1.414 53.479 54.840 0.087 0.000 0.903 90 L CB 2.420 44.533 42.059 0.089 0.000 1.512 90 L HN -0.242 nan 8.230 nan 0.000 0.404 91 V N 0.999 120.904 119.914 -0.016 0.000 2.532 91 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 91 V C -0.691 175.375 176.094 -0.046 0.000 1.036 91 V CA -0.106 62.190 62.300 -0.007 0.000 0.876 91 V CB 1.224 33.039 31.823 -0.014 0.000 1.012 91 V HN 0.988 nan 8.190 nan 0.000 0.432 92 D N 3.310 123.694 120.400 -0.026 0.000 2.297 92 D HA -0.037 4.603 4.640 -0.000 0.000 0.233 92 D C 1.641 177.927 176.300 -0.024 0.000 1.056 92 D CA 2.000 55.977 54.000 -0.039 0.000 0.938 92 D CB 0.798 41.584 40.800 -0.023 0.000 1.048 92 D HN 0.688 nan 8.370 nan 0.000 0.442 93 T N -3.451 111.103 114.554 0.000 0.000 3.015 93 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 93 T C 1.496 176.203 174.700 0.012 0.000 1.057 93 T CA 0.879 62.981 62.100 0.004 0.000 1.066 93 T CB 0.942 69.818 68.868 0.012 0.000 0.959 93 T HN 0.349 nan 8.240 nan 0.000 0.488 94 G N 0.437 109.253 108.800 0.028 0.000 2.131 94 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.223 94 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.223 94 G C 1.010 175.928 174.900 0.031 0.000 0.990 94 G CA 0.052 45.179 45.100 0.045 0.000 0.671 94 G HN 0.835 nan 8.290 nan 0.000 0.521 95 G N 0.572 109.388 108.800 0.027 0.000 2.480 95 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.216 95 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.216 95 G C 1.931 176.837 174.900 0.009 0.000 1.200 95 G CA 2.542 47.652 45.100 0.017 0.000 0.782 95 G HN 1.457 nan 8.290 nan 0.000 0.554 96 T N -0.964 113.604 114.554 0.023 0.000 3.023 96 T HA 0.367 4.717 4.350 -0.000 0.000 0.266 96 T C 2.460 177.146 174.700 -0.023 0.000 1.093 96 T CA 1.367 63.474 62.100 0.012 0.000 1.129 96 T CB -0.049 68.843 68.868 0.040 0.000 0.899 96 T HN 0.340 nan 8.240 nan 0.000 0.491 97 A N 1.364 124.185 122.820 0.002 0.000 1.930 97 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 97 A C 2.538 180.018 177.584 -0.174 0.000 1.175 97 A CA 1.263 53.253 52.037 -0.079 0.000 0.627 97 A CB -0.984 18.112 19.000 0.160 0.000 0.815 97 A HN 0.398 nan 8.150 nan 0.000 0.443 98 V N -0.081 119.787 119.914 -0.077 0.000 2.407 98 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 98 V C 3.010 179.044 176.094 -0.100 0.000 1.055 98 V CA 1.847 64.103 62.300 -0.074 0.000 1.049 98 V CB -1.174 30.627 31.823 -0.036 0.000 0.662 98 V HN 0.601 nan 8.190 nan 0.000 0.455 99 A N 0.020 122.783 122.820 -0.094 0.000 1.930 99 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 99 A C 2.132 179.635 177.584 -0.136 0.000 1.175 99 A CA 1.486 53.466 52.037 -0.096 0.000 0.627 99 A CB -0.401 18.560 19.000 -0.066 0.000 0.815 99 A HN 0.400 nan 8.150 nan 0.000 0.443 100 I N -0.405 120.055 120.570 -0.184 0.000 2.252 100 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 100 I C 2.481 178.475 176.117 -0.206 0.000 1.102 100 I CA 1.091 62.266 61.300 -0.208 0.000 1.385 100 I CB -1.178 36.566 38.000 -0.427 0.000 1.064 100 I HN 0.271 nan 8.210 nan 0.000 0.414 101 R N 1.079 121.431 120.500 -0.247 0.000 2.091 101 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 101 R C 2.322 178.560 176.300 -0.103 0.000 1.136 101 R CA 1.885 57.894 56.100 -0.152 0.000 0.959 101 R CB -1.077 29.154 30.300 -0.116 0.000 0.856 101 R HN 0.578 nan 8.270 nan 0.000 0.437 102 E N 0.771 120.900 120.200 -0.118 0.000 2.110 102 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 102 E C 2.018 178.517 176.600 -0.168 0.000 0.988 102 E CA 1.553 57.885 56.400 -0.114 0.000 0.804 102 E CB -0.378 29.260 29.700 -0.103 0.000 0.745 102 E HN 0.355 nan 8.360 nan 0.000 0.458 103 M N -1.268 118.173 119.600 -0.264 0.000 2.160 103 M HA 0.085 4.565 4.480 -0.000 0.000 0.264 103 M C 0.218 176.143 176.300 -0.625 0.000 1.073 103 M CA 0.954 55.948 55.300 -0.509 0.000 1.142 103 M CB 0.367 32.521 32.600 -0.742 0.000 1.358 103 M HN 0.398 nan 8.290 nan 0.000 0.422 104 Y N -1.138 119.114 120.300 -0.079 0.000 2.747 104 Y HA 0.299 4.849 4.550 -0.000 0.000 0.362 104 Y C -1.974 173.909 175.900 -0.028 0.000 1.026 104 Y CA -2.528 55.539 58.100 -0.055 0.000 1.135 104 Y CB -0.475 37.949 38.460 -0.059 0.000 1.175 104 Y HN 0.076 nan 8.280 nan 0.000 0.643 105 P HA -0.148 nan 4.420 nan 0.000 0.215 105 P C 0.755 178.119 177.300 0.106 0.000 1.157 105 P CA 1.693 64.828 63.100 0.058 0.000 0.863 105 P CB 0.349 32.064 31.700 0.025 0.000 0.787 106 K N -0.771 119.705 120.400 0.127 0.000 2.522 106 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 106 K C 0.570 177.301 176.600 0.219 0.000 1.026 106 K CA -0.304 56.075 56.287 0.154 0.000 1.119 106 K CB -0.068 32.512 32.500 0.133 0.000 0.856 106 K HN 0.106 nan 8.250 nan 0.000 0.513 107 A N 0.792 123.751 122.820 0.232 0.000 2.293 107 A HA 0.210 4.530 4.320 -0.000 0.000 0.302 107 A C -0.980 176.786 177.584 0.305 0.000 1.119 107 A CA -0.474 51.728 52.037 0.276 0.000 0.823 107 A CB 0.274 19.409 19.000 0.226 0.000 1.097 107 A HN 0.317 nan 8.150 nan 0.000 0.491 108 H N 1.233 120.429 119.070 0.209 0.000 2.820 108 H HA 0.407 4.963 4.556 -0.000 0.000 0.278 108 H C -1.138 174.279 175.328 0.148 0.000 1.142 108 H CA -0.517 55.637 56.048 0.177 0.000 1.346 108 H CB -0.133 29.728 29.762 0.166 0.000 1.438 108 H HN 0.434 nan 8.280 nan 0.000 0.473 109 F N 7.057 126.896 119.950 -0.186 0.000 2.445 109 F HA 0.352 4.879 4.527 -0.000 0.000 0.359 109 F C -0.642 175.017 175.800 -0.235 0.000 1.101 109 F CA -0.608 57.300 58.000 -0.153 0.000 1.177 109 F CB -0.059 38.903 39.000 -0.064 0.000 1.110 109 F HN 0.323 nan 8.300 nan 0.000 0.522 110 V N 2.634 122.203 119.914 -0.574 0.000 3.007 110 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 110 V C -0.581 175.185 176.094 -0.547 0.000 1.120 110 V CA -0.284 61.703 62.300 -0.521 0.000 0.980 110 V CB 1.424 33.084 31.823 -0.271 0.000 1.033 110 V HN 0.923 nan 8.190 nan 0.000 0.429 111 T N -0.237 114.096 114.554 -0.368 0.000 2.841 111 T HA 0.641 4.991 4.350 -0.000 0.000 0.296 111 T C 0.369 174.984 174.700 -0.142 0.000 1.166 111 T CA -0.683 61.273 62.100 -0.241 0.000 1.007 111 T CB 1.839 70.563 68.868 -0.240 0.000 1.253 111 T HN 0.486 nan 8.240 nan 0.000 0.511 112 I N -0.765 119.720 120.570 -0.141 0.000 2.385 112 I HA 0.286 4.456 4.170 -0.000 0.000 0.244 112 I C 0.477 176.316 176.117 -0.463 0.000 1.089 112 I CA 0.631 61.734 61.300 -0.328 0.000 1.410 112 I CB -0.758 36.980 38.000 -0.436 0.000 1.117 112 I HN 0.520 nan 8.210 nan 0.000 0.429 113 F N 0.444 120.364 119.950 -0.050 0.000 2.483 113 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 113 F C 0.210 175.907 175.800 -0.171 0.000 1.064 113 F CA -0.886 57.052 58.000 -0.104 0.000 0.986 113 F CB 1.331 40.237 39.000 -0.157 0.000 1.218 113 F HN -0.076 nan 8.300 nan 0.000 0.484 114 A N 1.930 124.697 122.820 -0.088 0.000 2.465 114 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 114 A C -1.156 176.239 177.584 -0.316 0.000 1.041 114 A CA -1.007 50.810 52.037 -0.366 0.000 0.718 114 A CB 1.197 19.595 19.000 -1.004 0.000 1.266 114 A HN 0.721 nan 8.150 nan 0.000 0.403 115 K N 2.733 122.998 120.400 -0.225 0.000 2.095 115 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 115 K C -1.938 174.565 176.600 -0.161 0.000 0.977 115 K CA -1.998 54.188 56.287 -0.167 0.000 0.900 115 K CB 1.341 33.771 32.500 -0.117 0.000 1.060 115 K HN 0.256 nan 8.250 nan 0.000 0.449 116 P HA -0.318 nan 4.420 nan 0.000 0.217 116 P C 0.930 178.187 177.300 -0.070 0.000 1.162 116 P CA 1.861 64.910 63.100 -0.085 0.000 0.901 116 P CB 0.132 31.800 31.700 -0.054 0.000 0.793 117 A N -0.889 121.898 122.820 -0.056 0.000 1.933 117 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 117 A C 2.320 179.882 177.584 -0.038 0.000 1.175 117 A CA 2.038 54.053 52.037 -0.036 0.000 0.628 117 A CB -1.590 17.396 19.000 -0.024 0.000 0.814 117 A HN 0.342 nan 8.150 nan 0.000 0.444 118 G N -1.776 106.988 108.800 -0.059 0.000 3.126 118 G HA2 0.093 4.053 3.960 -0.000 0.000 0.224 118 G HA3 0.093 4.053 3.960 -0.000 0.000 0.224 118 G C 1.363 176.212 174.900 -0.085 0.000 1.142 118 G CA 0.483 45.554 45.100 -0.047 0.000 0.759 118 G HN 0.492 nan 8.290 nan 0.000 0.550 119 R N 0.857 121.267 120.500 -0.150 0.000 2.127 119 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 119 R C -0.349 175.905 176.300 -0.077 0.000 1.134 119 R CA 1.478 57.444 56.100 -0.223 0.000 0.975 119 R CB -0.467 29.677 30.300 -0.259 0.000 0.865 119 R HN 0.292 nan 8.270 nan 0.000 0.447 120 P HA -0.031 nan 4.420 nan 0.000 0.220 120 P C 1.166 178.493 177.300 0.045 0.000 1.152 120 P CA 1.252 64.364 63.100 0.019 0.000 0.812 120 P CB -0.034 31.675 31.700 0.016 0.000 0.792 121 L N -0.778 120.475 121.223 0.051 0.000 2.675 121 L HA 0.206 4.546 4.340 -0.000 0.000 0.238 121 L C 1.001 177.994 176.870 0.206 0.000 1.155 121 L CA 0.910 55.812 54.840 0.103 0.000 0.881 121 L CB -1.387 40.729 42.059 0.095 0.000 1.008 121 L HN -0.017 nan 8.230 nan 0.000 0.443 122 V N -1.709 118.286 119.914 0.135 0.000 2.823 122 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 122 V C 0.483 176.604 176.094 0.046 0.000 1.072 122 V CA -0.382 61.979 62.300 0.102 0.000 0.937 122 V CB 1.913 33.663 31.823 -0.121 0.000 1.013 122 V HN 0.484 nan 8.190 nan 0.000 0.430 123 D N 2.363 122.742 120.400 -0.035 0.000 2.183 123 D HA 0.107 4.747 4.640 -0.000 0.000 0.203 123 D C 0.006 176.274 176.300 -0.053 0.000 0.969 123 D CA 1.325 55.277 54.000 -0.079 0.000 0.842 123 D CB 0.412 41.009 40.800 -0.338 0.000 0.957 123 D HN 0.658 nan 8.370 nan 0.000 0.484 124 D N -1.760 118.583 120.400 -0.095 0.000 2.706 124 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 124 D C -1.466 174.830 176.300 -0.007 0.000 1.241 124 D CA -0.682 53.300 54.000 -0.031 0.000 0.784 124 D CB 1.066 41.857 40.800 -0.014 0.000 1.521 124 D HN -0.050 nan 8.370 nan 0.000 0.461 125 Y N -0.048 120.170 120.300 -0.138 0.000 2.728 125 Y HA 0.676 5.226 4.550 -0.000 0.000 0.330 125 Y C -0.733 175.075 175.900 -0.153 0.000 1.234 125 Y CA -0.816 57.182 58.100 -0.170 0.000 1.070 125 Y CB 0.350 38.710 38.460 -0.167 0.000 1.300 125 Y HN 0.058 nan 8.280 nan 0.000 0.467 126 V N -0.331 119.466 119.914 -0.194 0.000 2.948 126 V HA 0.228 4.348 4.120 -0.000 0.000 0.234 126 V C -0.199 175.759 176.094 -0.227 0.000 1.205 126 V CA 0.367 62.492 62.300 -0.291 0.000 1.234 126 V CB 0.900 32.571 31.823 -0.253 0.000 1.020 126 V HN 0.557 nan 8.190 nan 0.000 0.491 127 V N 1.513 121.334 119.914 -0.154 0.000 2.459 127 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 127 V C -0.900 175.280 176.094 0.143 0.000 1.029 127 V CA -0.733 61.518 62.300 -0.081 0.000 0.874 127 V CB 1.654 33.318 31.823 -0.264 0.000 0.985 127 V HN 0.334 nan 8.190 nan 0.000 0.438 128 D N 4.621 125.091 120.400 0.118 0.000 2.277 128 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 128 D C -0.621 175.628 176.300 -0.085 0.000 1.134 128 D CA -0.015 54.021 54.000 0.059 0.000 0.863 128 D CB 1.784 42.635 40.800 0.085 0.000 1.143 128 D HN 0.173 nan 8.370 nan 0.000 0.458 129 I N 3.315 123.802 120.570 -0.139 0.000 2.545 129 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 129 I C -2.309 173.713 176.117 -0.158 0.000 1.040 129 I CA -2.476 58.685 61.300 -0.231 0.000 1.068 129 I CB 1.699 39.501 38.000 -0.330 0.000 1.251 129 I HN -0.074 nan 8.210 nan 0.000 0.424 130 P HA 0.100 nan 4.420 nan 0.000 0.269 130 P C 0.546 177.804 177.300 -0.070 0.000 1.215 130 P CA -0.059 62.994 63.100 -0.078 0.000 0.780 130 P CB 0.826 32.495 31.700 -0.052 0.000 0.898 131 Q N 2.171 121.942 119.800 -0.047 0.000 2.135 131 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 131 Q C 1.190 177.185 176.000 -0.007 0.000 0.981 131 Q CA 2.110 57.893 55.803 -0.033 0.000 0.856 131 Q CB -0.512 28.213 28.738 -0.022 0.000 0.902 131 Q HN 0.501 nan 8.270 nan 0.000 0.425 132 D N -1.996 118.406 120.400 0.002 0.000 2.340 132 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 132 D C -0.284 176.046 176.300 0.050 0.000 1.039 132 D CA 0.151 54.168 54.000 0.027 0.000 0.866 132 D CB -0.176 40.636 40.800 0.019 0.000 0.913 132 D HN -0.030 nan 8.370 nan 0.000 0.523 133 T N 1.438 116.007 114.554 0.025 0.000 2.780 133 T HA 0.075 4.425 4.350 -0.000 0.000 0.294 133 T C -0.458 174.281 174.700 0.066 0.000 0.949 133 T CA -0.725 61.400 62.100 0.042 0.000 1.074 133 T CB 1.067 69.924 68.868 -0.017 0.000 0.910 133 T HN 0.183 nan 8.240 nan 0.000 0.501 134 W N 5.949 127.215 121.300 -0.056 0.000 2.322 134 W HA 0.419 5.079 4.660 -0.000 0.000 0.307 134 W C -1.194 175.272 176.519 -0.088 0.000 1.220 134 W CA -1.000 56.302 57.345 -0.071 0.000 1.210 134 W CB 0.280 29.706 29.460 -0.057 0.000 1.223 134 W HN 0.543 nan 8.180 nan 0.000 0.511 135 I N 5.335 125.432 120.570 -0.787 0.000 2.312 135 I HA -0.019 4.151 4.170 -0.000 0.000 0.291 135 I C 0.038 175.680 176.117 -0.793 0.000 1.031 135 I CA -0.095 60.797 61.300 -0.681 0.000 1.293 135 I CB 1.051 38.585 38.000 -0.777 0.000 1.403 135 I HN 0.351 nan 8.210 nan 0.000 0.484 136 E N 6.676 126.629 120.200 -0.412 0.000 2.044 136 E HA 0.134 4.484 4.350 -0.000 0.000 0.282 136 E C -0.627 175.704 176.600 -0.447 0.000 1.031 136 E CA -0.481 55.751 56.400 -0.281 0.000 0.824 136 E CB 0.484 30.134 29.700 -0.082 0.000 1.076 136 E HN 0.308 nan 8.360 nan 0.000 0.395 137 Q N 4.446 123.871 119.800 -0.625 0.000 2.340 137 Q HA 0.123 4.463 4.340 -0.000 0.000 0.249 137 Q C -1.714 173.660 176.000 -1.043 0.000 0.957 137 Q CA -1.847 53.332 55.803 -1.041 0.000 0.882 137 Q CB 0.541 28.245 28.738 -1.724 0.000 1.235 137 Q HN 0.416 nan 8.270 nan 0.000 0.439 138 P HA -0.172 nan 4.420 nan 0.000 0.216 138 P C 0.813 177.613 177.300 -0.832 0.000 1.150 138 P CA 1.556 63.958 63.100 -1.163 0.000 0.843 138 P CB -0.158 30.373 31.700 -1.949 0.000 0.787 139 W N -0.692 120.287 121.300 -0.535 0.000 2.611 139 W HA 0.052 4.712 4.660 -0.000 0.000 0.251 139 W C 0.589 177.110 176.519 0.003 0.000 1.265 139 W CA 0.568 57.866 57.345 -0.079 0.000 1.295 139 W CB -1.472 28.011 29.460 0.038 0.000 1.129 139 W HN -0.104 nan 8.180 nan 0.000 0.630 140 D N 0.229 120.580 120.400 -0.083 0.000 2.369 140 D HA 0.131 4.771 4.640 -0.000 0.000 0.211 140 D C 0.865 177.162 176.300 -0.005 0.000 1.077 140 D CA 0.518 54.530 54.000 0.021 0.000 0.842 140 D CB 0.091 40.879 40.800 -0.019 0.000 0.947 140 D HN 0.242 nan 8.370 nan 0.000 0.509 141 M N -0.551 119.017 119.600 -0.053 0.000 2.852 141 M HA 0.628 5.108 4.480 -0.000 0.000 0.301 141 M C 0.174 176.508 176.300 0.057 0.000 1.229 141 M CA -0.786 54.499 55.300 -0.024 0.000 0.832 141 M CB 2.742 35.283 32.600 -0.099 0.000 1.726 141 M HN -0.147 nan 8.290 nan 0.000 0.497 142 G N -0.016 108.820 108.800 0.059 0.000 2.579 142 G HA2 0.493 4.453 3.960 -0.000 0.000 0.292 142 G HA3 0.493 4.453 3.960 -0.000 0.000 0.292 142 G C -1.485 173.459 174.900 0.074 0.000 1.484 142 G CA -0.815 44.346 45.100 0.102 0.000 0.813 142 G HN 0.736 nan 8.290 nan 0.000 0.515 143 V N -0.333 119.632 119.914 0.085 0.000 2.387 143 V HA 0.689 4.809 4.120 -0.000 0.000 0.260 143 V C 0.610 176.744 176.094 0.067 0.000 1.054 143 V CA -0.360 61.978 62.300 0.064 0.000 0.967 143 V CB -0.084 31.779 31.823 0.066 0.000 1.036 143 V HN 1.494 nan 8.190 nan 0.000 0.481 144 V N 2.153 122.103 119.914 0.061 0.000 3.141 144 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 144 V C -0.264 175.892 176.094 0.104 0.000 1.157 144 V CA -1.187 61.168 62.300 0.092 0.000 1.041 144 V CB 1.860 33.736 31.823 0.089 0.000 1.071 144 V HN 0.761 nan 8.190 nan 0.000 0.441 145 F N 1.995 121.952 119.950 0.013 0.000 2.578 145 F HA 0.556 5.083 4.527 0.000 0.000 0.376 145 F C -0.105 175.698 175.800 0.006 0.000 1.085 145 F CA 0.346 58.352 58.000 0.009 0.000 1.260 145 F CB 0.675 39.680 39.000 0.008 0.000 1.095 145 F HN 0.408 nan 8.300 nan 0.000 0.573 146 V N 8.345 127.777 119.914 -0.805 0.000 2.409 146 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 146 V C -1.925 173.650 176.094 -0.864 0.000 1.017 146 V CA -1.593 60.364 62.300 -0.571 0.000 0.841 146 V CB 1.242 32.889 31.823 -0.293 0.000 1.003 146 V HN 0.717 nan 8.190 nan 0.000 0.426 147 P HA 0.174 nan 4.420 nan 0.000 0.267 147 P C -2.380 174.807 177.300 -0.188 0.000 1.200 147 P CA -0.640 62.294 63.100 -0.276 0.000 0.772 147 P CB -0.033 31.688 31.700 0.034 0.000 0.855 148 P HA 0.146 nan 4.420 nan 0.000 0.269 148 P C 1.282 178.558 177.300 -0.041 0.000 1.209 148 P CA -0.143 62.917 63.100 -0.067 0.000 0.776 148 P CB 0.947 32.635 31.700 -0.020 0.000 0.876 149 I N 0.238 120.783 120.570 -0.041 0.000 2.335 149 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 149 I C 1.366 177.475 176.117 -0.014 0.000 1.129 149 I CA 1.413 62.696 61.300 -0.028 0.000 1.402 149 I CB -0.378 37.605 38.000 -0.028 0.000 1.069 149 I HN 0.436 nan 8.210 nan 0.000 0.424 150 S N 0.027 115.722 115.700 -0.009 0.000 2.482 150 S HA 0.724 5.194 4.470 -0.000 0.000 0.303 150 S C -0.242 174.363 174.600 0.008 0.000 1.091 150 S CA -0.520 57.679 58.200 -0.001 0.000 1.057 150 S CB 2.185 65.384 63.200 -0.001 0.000 1.031 150 S HN 0.156 nan 8.310 nan 0.000 0.485 151 G N 0.000 108.807 108.800 0.011 0.000 5.446 151 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 151 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 151 G CA 0.000 45.111 45.100 0.019 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925