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 1jrk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.711 32.600 0.185 0.000 1.302 2 I N 5.642 126.278 120.570 0.111 0.000 2.471 2 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 2 I C 0.183 176.392 176.117 0.153 0.000 1.079 2 I CA -0.057 61.341 61.300 0.163 0.000 1.398 2 I CB 0.712 38.769 38.000 0.094 0.000 1.403 2 I HN 0.412 nan 8.210 nan 0.000 0.530 3 V N 2.052 122.065 119.914 0.164 0.000 3.102 3 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 3 V C -0.436 175.724 176.094 0.110 0.000 1.135 3 V CA -0.442 61.915 62.300 0.094 0.000 1.022 3 V CB 1.990 33.805 31.823 -0.014 0.000 1.056 3 V HN 0.719 nan 8.190 nan 0.000 0.436 4 T N 1.097 115.711 114.554 0.100 0.000 2.900 4 T HA 0.764 5.114 4.350 -0.000 0.000 0.295 4 T C -0.686 174.093 174.700 0.131 0.000 1.044 4 T CA -0.128 62.057 62.100 0.142 0.000 0.995 4 T CB 1.802 70.811 68.868 0.235 0.000 1.072 4 T HN 1.131 nan 8.240 nan 0.000 0.473 5 S N 0.839 116.629 115.700 0.150 0.000 2.595 5 S HA 0.816 5.286 4.470 -0.000 0.000 0.281 5 S C -0.382 174.339 174.600 0.201 0.000 1.117 5 S CA -0.834 57.458 58.200 0.154 0.000 0.873 5 S CB 1.937 65.207 63.200 0.117 0.000 1.108 5 S HN 1.011 nan 8.310 nan 0.000 0.477 6 G N 0.569 109.531 108.800 0.269 0.000 2.544 6 G HA2 0.562 4.522 3.960 -0.000 0.000 0.313 6 G HA3 0.562 4.522 3.960 -0.000 0.000 0.313 6 G C -1.240 173.843 174.900 0.305 0.000 1.316 6 G CA -0.431 44.870 45.100 0.335 0.000 0.944 6 G HN 0.564 nan 8.290 nan 0.000 0.489 7 V N 3.778 123.746 119.914 0.090 0.000 2.304 7 V HA 0.295 4.415 4.120 -0.000 0.000 0.269 7 V C -0.267 175.919 176.094 0.153 0.000 1.036 7 V CA -0.588 61.733 62.300 0.035 0.000 0.840 7 V CB 0.836 32.549 31.823 -0.184 0.000 1.036 7 V HN 0.607 nan 8.190 nan 0.000 0.466 8 L N 7.317 128.698 121.223 0.265 0.000 2.276 8 L HA 0.660 5.000 4.340 -0.000 0.000 0.286 8 L C -0.512 176.552 176.870 0.324 0.000 1.024 8 L CA 0.152 55.136 54.840 0.241 0.000 0.826 8 L CB 1.563 43.789 42.059 0.279 0.000 1.211 8 L HN 0.369 nan 8.230 nan 0.000 0.422 9 V N 5.201 125.280 119.914 0.274 0.000 2.378 9 V HA 0.516 4.636 4.120 -0.000 0.000 0.288 9 V C -0.530 175.699 176.094 0.225 0.000 1.016 9 V CA -0.532 61.942 62.300 0.289 0.000 0.840 9 V CB 1.494 33.432 31.823 0.193 0.000 0.994 9 V HN 0.760 nan 8.190 nan 0.000 0.431 10 E N 4.240 124.571 120.200 0.218 0.000 2.241 10 E HA 0.378 4.728 4.350 -0.000 0.000 0.263 10 E C -0.191 176.363 176.600 -0.077 0.000 0.882 10 E CA -0.669 55.734 56.400 0.005 0.000 0.769 10 E CB 1.376 30.983 29.700 -0.156 0.000 1.185 10 E HN 0.652 nan 8.360 nan 0.000 0.415 11 N N 2.362 121.034 118.700 -0.046 0.000 2.708 11 N HA -0.229 4.511 4.740 -0.000 0.000 0.255 11 N C 0.534 176.035 175.510 -0.016 0.000 1.046 11 N CA 1.067 54.087 53.050 -0.050 0.000 0.715 11 N CB -0.728 37.693 38.487 -0.110 0.000 0.895 11 N HN 1.075 nan 8.380 nan 0.000 0.545 12 G N -0.410 108.407 108.800 0.029 0.000 2.175 12 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 12 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 12 G C -0.099 174.852 174.900 0.085 0.000 0.979 12 G CA 1.202 46.332 45.100 0.050 0.000 0.663 12 G HN 0.599 nan 8.290 nan 0.000 0.533 13 K N -0.596 119.880 120.400 0.127 0.000 2.316 13 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 13 K C -0.940 175.927 176.600 0.445 0.000 0.934 13 K CA -0.899 55.541 56.287 0.254 0.000 0.802 13 K CB 3.302 35.955 32.500 0.254 0.000 1.171 13 K HN 0.212 nan 8.250 nan 0.000 0.426 14 V N 3.783 123.924 119.914 0.377 0.000 2.555 14 V HA 0.345 4.465 4.120 -0.000 0.000 0.302 14 V C -1.180 174.968 176.094 0.091 0.000 1.038 14 V CA -1.059 61.419 62.300 0.298 0.000 0.887 14 V CB 1.565 33.520 31.823 0.221 0.000 0.991 14 V HN 0.604 nan 8.190 nan 0.000 0.434 15 L N 7.830 128.918 121.223 -0.225 0.000 2.290 15 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 15 L C -0.764 175.929 176.870 -0.295 0.000 1.078 15 L CA 0.537 54.977 54.840 -0.666 0.000 0.815 15 L CB 0.560 41.949 42.059 -1.118 0.000 1.162 15 L HN 0.634 nan 8.230 nan 0.000 0.435 16 L N 5.573 126.637 121.223 -0.266 0.000 2.350 16 L HA 0.792 5.132 4.340 -0.000 0.000 0.260 16 L C -0.848 176.012 176.870 -0.016 0.000 1.015 16 L CA -1.169 53.596 54.840 -0.125 0.000 0.821 16 L CB 2.260 44.272 42.059 -0.078 0.000 1.370 16 L HN 0.474 nan 8.230 nan 0.000 0.416 17 V N -1.616 118.308 119.914 0.016 0.000 2.823 17 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 17 V C -0.518 175.512 176.094 -0.107 0.000 1.072 17 V CA -1.131 61.163 62.300 -0.010 0.000 0.937 17 V CB 1.747 33.483 31.823 -0.145 0.000 1.013 17 V HN 0.629 nan 8.190 nan 0.000 0.430 18 K N 2.490 122.725 120.400 -0.276 0.000 2.368 18 K HA 0.208 4.528 4.320 -0.000 0.000 0.282 18 K C -0.089 176.391 176.600 -0.200 0.000 1.035 18 K CA -0.310 55.715 56.287 -0.436 0.000 0.973 18 K CB 0.217 32.449 32.500 -0.447 0.000 0.957 18 K HN 0.891 nan 8.250 nan 0.000 0.474 19 H N 3.390 122.316 119.070 -0.239 0.000 2.767 19 H HA 0.010 4.566 4.556 -0.000 0.000 0.316 19 H C 0.208 175.463 175.328 -0.122 0.000 1.059 19 H CA 0.360 56.311 56.048 -0.163 0.000 1.461 19 H CB 0.863 30.543 29.762 -0.136 0.000 1.475 19 H HN 0.470 nan 8.280 nan 0.000 0.531 20 K N 3.661 123.869 120.400 -0.321 0.000 2.362 20 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 20 K C 1.695 178.260 176.600 -0.058 0.000 1.045 20 K CA 1.395 57.568 56.287 -0.191 0.000 0.936 20 K CB 0.324 32.685 32.500 -0.232 0.000 0.747 20 K HN 0.580 nan 8.250 nan 0.000 0.467 21 R N -1.015 119.553 120.500 0.113 0.000 2.215 21 R HA 0.266 4.606 4.340 -0.000 0.000 0.190 21 R C 1.971 178.442 176.300 0.286 0.000 0.968 21 R CA 0.016 56.249 56.100 0.221 0.000 1.122 21 R CB -0.015 30.447 30.300 0.270 0.000 1.151 21 R HN 0.018 nan 8.270 nan 0.000 0.582 22 L N 0.262 121.746 121.223 0.435 0.000 2.217 22 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 22 L C 1.555 178.465 176.870 0.067 0.000 1.107 22 L CA 1.266 56.180 54.840 0.122 0.000 0.783 22 L CB -0.386 41.587 42.059 -0.143 0.000 0.919 22 L HN 0.611 nan 8.230 nan 0.000 0.442 23 G N 0.089 108.929 108.800 0.066 0.000 2.328 23 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.256 23 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.256 23 G C 0.601 175.415 174.900 -0.144 0.000 1.014 23 G CA 0.531 45.601 45.100 -0.049 0.000 0.620 23 G HN 0.308 nan 8.290 nan 0.000 0.530 24 V N -1.628 118.245 119.914 -0.068 0.000 3.051 24 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 24 V C 0.768 176.776 176.094 -0.144 0.000 1.083 24 V CA -1.396 60.870 62.300 -0.057 0.000 1.104 24 V CB 0.525 32.381 31.823 0.055 0.000 1.027 24 V HN 0.298 nan 8.190 nan 0.000 0.483 25 Y N 3.616 123.914 120.300 -0.003 0.000 2.346 25 Y HA 0.627 5.177 4.550 0.000 0.000 0.330 25 Y C 0.654 176.508 175.900 -0.077 0.000 1.178 25 Y CA 0.262 58.330 58.100 -0.054 0.000 1.331 25 Y CB 0.874 39.282 38.460 -0.087 0.000 1.253 25 Y HN 0.776 nan 8.280 nan 0.000 0.529 26 I N -1.426 119.140 120.570 -0.007 0.000 3.174 26 I HA 0.479 4.649 4.170 -0.000 0.000 0.313 26 I C -1.621 174.403 176.117 -0.155 0.000 1.155 26 I CA -1.630 59.609 61.300 -0.102 0.000 0.977 26 I CB 1.844 39.776 38.000 -0.113 0.000 1.248 26 I HN 0.311 nan 8.210 nan 0.000 0.453 27 Y N 1.823 122.126 120.300 0.006 0.000 2.377 27 Y HA 0.308 4.858 4.550 -0.000 0.000 0.330 27 Y C -2.072 173.776 175.900 -0.086 0.000 1.108 27 Y CA -1.527 56.566 58.100 -0.012 0.000 1.308 27 Y CB 0.252 38.739 38.460 0.045 0.000 1.216 27 Y HN 0.278 nan 8.280 nan 0.000 0.518 28 P HA 0.093 nan 4.420 nan 0.000 0.262 28 P C 0.235 177.494 177.300 -0.068 0.000 1.182 28 P CA 0.622 63.565 63.100 -0.263 0.000 0.761 28 P CB 0.641 31.811 31.700 -0.882 0.000 0.795 29 G N 0.737 109.499 108.800 -0.063 0.000 2.356 29 G HA2 0.614 4.574 3.960 -0.000 0.000 0.281 29 G HA3 0.614 4.574 3.960 -0.000 0.000 0.281 29 G C -0.861 174.006 174.900 -0.055 0.000 1.246 29 G CA 0.084 45.188 45.100 0.007 0.000 0.889 29 G HN 0.784 nan 8.290 nan 0.000 0.486 30 G N -2.162 106.607 108.800 -0.051 0.000 2.327 30 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 30 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 30 G C -1.212 173.637 174.900 -0.084 0.000 1.290 30 G CA -0.569 44.444 45.100 -0.144 0.000 0.857 30 G HN 0.948 nan 8.290 nan 0.000 0.520 31 H N -0.818 118.210 119.070 -0.071 0.000 3.034 31 H HA 0.292 4.848 4.556 -0.000 0.000 0.324 31 H C 0.386 175.704 175.328 -0.017 0.000 1.015 31 H CA -0.001 56.008 56.048 -0.064 0.000 1.429 31 H CB 1.046 30.765 29.762 -0.072 0.000 1.429 31 H HN 0.261 nan 8.280 nan 0.000 0.585 32 V N 5.367 125.364 119.914 0.138 0.000 2.389 32 V HA -0.010 4.110 4.120 -0.000 0.000 0.264 32 V C 0.547 176.678 176.094 0.061 0.000 1.049 32 V CA -0.470 61.883 62.300 0.088 0.000 0.932 32 V CB 0.588 32.458 31.823 0.079 0.000 1.011 32 V HN 0.750 nan 8.190 nan 0.000 0.475 33 E N 2.240 122.477 120.200 0.063 0.000 2.428 33 E HA -0.001 4.349 4.350 -0.000 0.000 0.257 33 E C 1.019 177.660 176.600 0.068 0.000 1.197 33 E CA 0.127 56.564 56.400 0.061 0.000 0.974 33 E CB 0.581 30.318 29.700 0.062 0.000 0.976 33 E HN 0.729 nan 8.360 nan 0.000 0.463 34 H N 1.324 120.395 119.070 0.002 0.000 2.307 34 H HA -0.071 4.485 4.556 -0.000 0.000 0.303 34 H C 1.369 176.700 175.328 0.006 0.000 1.073 34 H CA 1.658 57.706 56.048 0.001 0.000 1.338 34 H CB 0.285 30.043 29.762 -0.007 0.000 1.389 34 H HN 0.416 nan 8.280 nan 0.000 0.503 35 N N 1.479 120.322 118.700 0.239 0.000 2.567 35 N HA -0.088 4.652 4.740 -0.000 0.000 0.195 35 N C -0.411 175.151 175.510 0.087 0.000 1.242 35 N CA 0.462 53.604 53.050 0.153 0.000 0.884 35 N CB -0.212 38.323 38.487 0.081 0.000 1.007 35 N HN 0.713 nan 8.380 nan 0.000 0.450 36 E N -0.736 119.506 120.200 0.070 0.000 2.359 36 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 36 E C -0.722 175.899 176.600 0.034 0.000 0.920 36 E CA -1.070 55.357 56.400 0.044 0.000 0.788 36 E CB 1.219 30.943 29.700 0.041 0.000 1.279 36 E HN 0.049 nan 8.360 nan 0.000 0.438 37 T N -1.918 112.654 114.554 0.030 0.000 2.918 37 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 37 T C -1.948 172.782 174.700 0.050 0.000 1.001 37 T CA -1.981 60.140 62.100 0.035 0.000 1.041 37 T CB 1.287 70.170 68.868 0.026 0.000 1.028 37 T HN 0.210 nan 8.240 nan 0.000 0.511 38 P HA 0.010 nan 4.420 nan 0.000 0.220 38 P C 1.476 178.829 177.300 0.087 0.000 1.148 38 P CA 0.445 63.635 63.100 0.150 0.000 0.803 38 P CB -0.002 31.851 31.700 0.256 0.000 0.782 39 I N -0.427 120.132 120.570 -0.018 0.000 2.286 39 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 39 I C 2.002 178.056 176.117 -0.104 0.000 1.104 39 I CA 1.552 62.742 61.300 -0.182 0.000 1.397 39 I CB -1.211 36.688 38.000 -0.168 0.000 1.072 39 I HN 0.046 nan 8.210 nan 0.000 0.417 40 E N 0.955 121.132 120.200 -0.037 0.000 2.107 40 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 40 E C 2.321 178.925 176.600 0.007 0.000 0.982 40 E CA 1.187 57.577 56.400 -0.017 0.000 0.809 40 E CB -0.173 29.526 29.700 -0.001 0.000 0.756 40 E HN 0.395 nan 8.360 nan 0.000 0.459 41 A N 1.091 123.927 122.820 0.028 0.000 1.902 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 41 A C 2.498 180.119 177.584 0.061 0.000 1.181 41 A CA 1.457 53.524 52.037 0.049 0.000 0.623 41 A CB -0.755 18.286 19.000 0.069 0.000 0.818 41 A HN 0.174 nan 8.150 nan 0.000 0.443 42 V N 0.045 119.997 119.914 0.063 0.000 2.427 42 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 42 V C 2.328 178.482 176.094 0.099 0.000 1.051 42 V CA 2.432 64.793 62.300 0.101 0.000 1.048 42 V CB -0.515 31.374 31.823 0.110 0.000 0.666 42 V HN 0.587 nan 8.190 nan 0.000 0.456 43 K N -0.287 120.127 120.400 0.023 0.000 2.001 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 43 K C 2.363 179.002 176.600 0.065 0.000 1.048 43 K CA 1.660 57.956 56.287 0.016 0.000 0.932 43 K CB -0.388 32.093 32.500 -0.032 0.000 0.715 43 K HN 0.365 nan 8.250 nan 0.000 0.437 44 R N 1.680 122.207 120.500 0.046 0.000 2.094 44 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 44 R C 1.956 178.293 176.300 0.062 0.000 1.137 44 R CA 1.783 57.911 56.100 0.046 0.000 0.943 44 R CB -0.032 30.287 30.300 0.031 0.000 0.850 44 R HN 0.231 nan 8.270 nan 0.000 0.433 45 E N -0.480 119.761 120.200 0.067 0.000 2.150 45 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 45 E C 1.863 178.500 176.600 0.062 0.000 0.985 45 E CA 0.907 57.334 56.400 0.044 0.000 0.814 45 E CB -0.219 29.496 29.700 0.025 0.000 0.752 45 E HN 0.373 nan 8.360 nan 0.000 0.466 46 F N 2.116 122.059 119.950 -0.011 0.000 2.134 46 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 46 F C 2.561 178.351 175.800 -0.016 0.000 1.097 46 F CA 1.809 59.802 58.000 -0.012 0.000 1.264 46 F CB 0.171 39.168 39.000 -0.004 0.000 1.001 46 F HN -0.037 nan 8.300 nan 0.000 0.479 47 E N 0.132 120.480 120.200 0.247 0.000 2.107 47 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 47 E C 1.830 178.468 176.600 0.064 0.000 0.982 47 E CA 1.490 57.980 56.400 0.151 0.000 0.809 47 E CB -0.196 29.566 29.700 0.103 0.000 0.756 47 E HN 0.557 nan 8.360 nan 0.000 0.459 48 E N 0.176 120.395 120.200 0.033 0.000 2.208 48 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 48 E C 1.835 178.414 176.600 -0.035 0.000 0.988 48 E CA 0.779 57.178 56.400 -0.002 0.000 0.828 48 E CB 0.078 29.771 29.700 -0.010 0.000 0.763 48 E HN 0.377 nan 8.360 nan 0.000 0.478 49 E N -0.205 119.955 120.200 -0.066 0.000 2.190 49 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 49 E C 1.856 178.376 176.600 -0.132 0.000 0.978 49 E CA 1.397 57.724 56.400 -0.121 0.000 0.839 49 E CB 0.434 30.024 29.700 -0.184 0.000 0.787 49 E HN 0.246 nan 8.360 nan 0.000 0.473 50 T N -4.951 109.530 114.554 -0.122 0.000 2.955 50 T HA 0.309 4.659 4.350 -0.000 0.000 0.251 50 T C 1.517 176.223 174.700 0.010 0.000 1.002 50 T CA 0.569 62.610 62.100 -0.097 0.000 0.970 50 T CB 1.127 69.882 68.868 -0.189 0.000 1.091 50 T HN 0.204 nan 8.240 nan 0.000 0.495 51 G N 1.676 110.508 108.800 0.052 0.000 2.217 51 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.246 51 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.246 51 G C -0.028 174.942 174.900 0.117 0.000 0.990 51 G CA 0.038 45.182 45.100 0.072 0.000 0.627 51 G HN 0.558 nan 8.290 nan 0.000 0.522 52 I N 1.643 122.328 120.570 0.191 0.000 2.472 52 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 52 I C 0.779 177.007 176.117 0.184 0.000 1.016 52 I CA -0.981 60.449 61.300 0.216 0.000 1.348 52 I CB 1.325 39.520 38.000 0.324 0.000 1.417 52 I HN -0.082 nan 8.210 nan 0.000 0.521 53 V N 6.589 126.544 119.914 0.068 0.000 2.427 53 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 53 V C 0.278 176.310 176.094 -0.102 0.000 1.034 53 V CA -0.550 61.751 62.300 0.002 0.000 0.893 53 V CB 1.741 33.568 31.823 0.007 0.000 0.982 53 V HN 0.640 nan 8.190 nan 0.000 0.452 54 V N 2.063 121.855 119.914 -0.203 0.000 3.156 54 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 54 V C -1.032 174.942 176.094 -0.200 0.000 1.208 54 V CA -0.890 61.238 62.300 -0.287 0.000 1.063 54 V CB 2.303 33.744 31.823 -0.638 0.000 1.098 54 V HN 0.838 nan 8.190 nan 0.000 0.452 55 E N 0.916 121.004 120.200 -0.186 0.000 2.278 55 E HA 0.664 5.014 4.350 -0.000 0.000 0.272 55 E C -3.124 173.383 176.600 -0.155 0.000 0.890 55 E CA -1.981 54.330 56.400 -0.148 0.000 0.770 55 E CB 2.596 32.234 29.700 -0.103 0.000 1.212 55 E HN 0.650 nan 8.360 nan 0.000 0.415 56 P HA 0.264 nan 4.420 nan 0.000 0.271 56 P C -0.781 176.450 177.300 -0.114 0.000 1.216 56 P CA -0.005 62.977 63.100 -0.197 0.000 0.771 56 P CB 0.328 31.747 31.700 -0.468 0.000 0.864 57 I N 0.281 120.830 120.570 -0.035 0.000 2.534 57 I HA 0.882 5.052 4.170 -0.000 0.000 0.288 57 I C -0.120 176.024 176.117 0.045 0.000 1.077 57 I CA -0.682 60.612 61.300 -0.011 0.000 1.051 57 I CB 2.418 40.408 38.000 -0.016 0.000 1.234 57 I HN 0.403 nan 8.210 nan 0.000 0.425 58 G N 4.130 112.960 108.800 0.050 0.000 2.749 58 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 58 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 58 G C -1.987 172.957 174.900 0.073 0.000 1.352 58 G CA -0.832 44.325 45.100 0.095 0.000 0.789 58 G HN 0.600 nan 8.290 nan 0.000 0.509 59 F N 1.873 121.799 119.950 -0.039 0.000 2.399 59 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 59 F C 0.641 176.372 175.800 -0.115 0.000 1.106 59 F CA 0.239 58.182 58.000 -0.096 0.000 1.196 59 F CB 1.488 40.398 39.000 -0.149 0.000 1.163 59 F HN 0.577 nan 8.300 nan 0.000 0.547 60 T N 1.868 115.806 114.554 -1.027 0.000 2.909 60 T HA 0.304 4.654 4.350 -0.000 0.000 0.299 60 T C 0.140 174.170 174.700 -1.117 0.000 1.073 60 T CA -0.520 61.184 62.100 -0.659 0.000 0.999 60 T CB 1.031 69.728 68.868 -0.285 0.000 1.098 60 T HN 0.645 nan 8.240 nan 0.000 0.477 61 Y N 1.287 121.377 120.300 -0.351 0.000 2.373 61 Y HA 0.293 4.843 4.550 -0.000 0.000 0.293 61 Y C 2.306 178.118 175.900 -0.146 0.000 1.129 61 Y CA 1.103 59.119 58.100 -0.140 0.000 1.226 61 Y CB 0.089 38.612 38.460 0.104 0.000 1.000 61 Y HN 1.144 nan 8.280 nan 0.000 0.549 62 G N 0.161 108.957 108.800 -0.008 0.000 2.154 62 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.186 62 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.186 62 G C -0.015 174.896 174.900 0.018 0.000 1.000 62 G CA -0.366 44.721 45.100 -0.020 0.000 0.664 62 G HN 0.184 nan 8.290 nan 0.000 0.513 63 I N 1.217 121.815 120.570 0.048 0.000 2.578 63 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 63 I C 0.307 176.436 176.117 0.020 0.000 1.126 63 I CA 0.066 61.390 61.300 0.040 0.000 1.380 63 I CB 0.381 38.417 38.000 0.059 0.000 1.408 63 I HN 0.166 nan 8.210 nan 0.000 0.532 64 I N 7.811 128.388 120.570 0.012 0.000 2.785 64 I HA 0.562 4.732 4.170 -0.000 0.000 0.302 64 I C -0.774 175.346 176.117 0.006 0.000 1.069 64 I CA -0.195 61.108 61.300 0.006 0.000 1.045 64 I CB 1.950 39.950 38.000 -0.001 0.000 1.236 64 I HN 0.635 nan 8.210 nan 0.000 0.429 65 D N 3.684 124.087 120.400 0.005 0.000 2.742 65 D HA 0.104 4.744 4.640 -0.000 0.000 0.262 65 D C -0.284 176.019 176.300 0.003 0.000 1.240 65 D CA -0.225 53.778 54.000 0.004 0.000 0.752 65 D CB 1.166 41.969 40.800 0.006 0.000 1.290 65 D HN 0.438 nan 8.370 nan 0.000 0.420 66 E N 0.147 120.349 120.200 0.003 0.000 2.204 66 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 66 E C 1.219 177.821 176.600 0.004 0.000 0.990 66 E CA 1.230 57.632 56.400 0.002 0.000 0.821 66 E CB -0.064 29.637 29.700 0.002 0.000 0.750 66 E HN 0.357 nan 8.360 nan 0.000 0.477 67 N N -0.265 118.438 118.700 0.005 0.000 2.353 67 N HA 0.199 4.939 4.740 -0.000 0.000 0.185 67 N C -0.146 175.369 175.510 0.009 0.000 1.098 67 N CA 0.583 53.637 53.050 0.007 0.000 0.872 67 N CB 0.913 39.404 38.487 0.007 0.000 0.970 67 N HN 0.043 nan 8.380 nan 0.000 0.467 68 A N 0.384 123.210 122.820 0.009 0.000 2.589 68 A HA 0.484 4.804 4.320 -0.000 0.000 0.296 68 A C -1.399 176.192 177.584 0.012 0.000 1.062 68 A CA -0.544 51.501 52.037 0.013 0.000 0.686 68 A CB 1.774 20.785 19.000 0.017 0.000 1.282 68 A HN -0.083 nan 8.150 nan 0.000 0.404 69 V N 1.266 121.187 119.914 0.012 0.000 2.555 69 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 69 V C 0.039 176.143 176.094 0.017 0.000 1.038 69 V CA -0.416 61.889 62.300 0.009 0.000 0.887 69 V CB 1.468 33.291 31.823 0.001 0.000 0.991 69 V HN 1.054 nan 8.190 nan 0.000 0.434 70 E N 5.517 125.727 120.200 0.017 0.000 2.331 70 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 70 E C -0.764 175.847 176.600 0.019 0.000 1.036 70 E CA -0.731 55.688 56.400 0.031 0.000 0.864 70 E CB 0.727 30.449 29.700 0.038 0.000 1.035 70 E HN 0.603 nan 8.360 nan 0.000 0.408 71 R N 3.876 124.401 120.500 0.042 0.000 2.589 71 R HA 0.409 4.749 4.340 -0.000 0.000 0.293 71 R C -2.251 174.090 176.300 0.069 0.000 0.963 71 R CA -2.677 53.448 56.100 0.043 0.000 0.905 71 R CB 0.822 31.159 30.300 0.062 0.000 1.144 71 R HN 0.591 nan 8.270 nan 0.000 0.459 72 P HA -0.029 nan 4.420 nan 0.000 0.265 72 P C -0.359 177.064 177.300 0.206 0.000 1.187 72 P CA -0.291 62.866 63.100 0.096 0.000 0.766 72 P CB 0.598 32.337 31.700 0.066 0.000 0.820 73 M N 5.394 125.101 119.600 0.180 0.000 2.217 73 M HA 0.312 4.792 4.480 -0.000 0.000 0.354 73 M C -2.253 174.118 176.300 0.119 0.000 1.225 73 M CA -2.055 53.337 55.300 0.154 0.000 1.137 73 M CB -0.084 32.603 32.600 0.144 0.000 1.576 73 M HN 0.211 nan 8.290 nan 0.000 0.461 74 P HA 0.038 nan 4.420 nan 0.000 0.272 74 P C 0.336 177.567 177.300 -0.115 0.000 1.240 74 P CA -0.452 62.493 63.100 -0.259 0.000 0.791 74 P CB 0.459 31.828 31.700 -0.552 0.000 0.978 75 L N 2.032 123.188 121.223 -0.112 0.000 2.083 75 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 75 L C 0.574 177.387 176.870 -0.095 0.000 1.083 75 L CA 1.857 56.654 54.840 -0.072 0.000 0.752 75 L CB -0.020 41.995 42.059 -0.073 0.000 0.899 75 L HN 0.246 nan 8.230 nan 0.000 0.433 76 V N -1.533 118.295 119.914 -0.143 0.000 3.300 76 V HA 0.366 4.486 4.120 -0.000 0.000 0.289 76 V C -1.740 174.242 176.094 -0.187 0.000 1.533 76 V CA -0.935 61.284 62.300 -0.134 0.000 1.059 76 V CB 2.182 33.945 31.823 -0.099 0.000 1.161 76 V HN -0.090 nan 8.190 nan 0.000 0.462 77 I N 4.183 124.637 120.570 -0.192 0.000 2.512 77 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 77 I C -1.178 174.764 176.117 -0.292 0.000 1.069 77 I CA -0.486 60.636 61.300 -0.297 0.000 1.056 77 I CB 1.824 39.605 38.000 -0.365 0.000 1.229 77 I HN 0.393 nan 8.210 nan 0.000 0.429 78 L N 5.490 126.545 121.223 -0.279 0.000 2.381 78 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 78 L C -0.330 176.432 176.870 -0.181 0.000 0.997 78 L CA -0.766 53.966 54.840 -0.180 0.000 0.818 78 L CB 2.427 44.451 42.059 -0.059 0.000 1.310 78 L HN 0.496 nan 8.230 nan 0.000 0.416 79 E N 2.316 122.454 120.200 -0.103 0.000 2.046 79 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 79 E C -1.049 175.575 176.600 0.039 0.000 0.989 79 E CA -0.324 56.080 56.400 0.008 0.000 0.798 79 E CB 1.303 31.045 29.700 0.070 0.000 1.086 79 E HN 0.506 nan 8.360 nan 0.000 0.399 80 E N 1.238 121.491 120.200 0.088 0.000 2.214 80 E HA 0.339 4.689 4.350 -0.000 0.000 0.274 80 E C -0.651 175.955 176.600 0.011 0.000 0.977 80 E CA -0.750 55.696 56.400 0.077 0.000 0.827 80 E CB 1.976 31.809 29.700 0.222 0.000 1.130 80 E HN 0.120 nan 8.360 nan 0.000 0.394 81 V N 2.513 122.402 119.914 -0.042 0.000 2.481 81 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 81 V C -0.429 175.587 176.094 -0.130 0.000 1.042 81 V CA -0.633 61.614 62.300 -0.089 0.000 0.928 81 V CB 1.450 33.220 31.823 -0.088 0.000 0.986 81 V HN 0.393 nan 8.190 nan 0.000 0.462 82 V N 4.613 124.410 119.914 -0.196 0.000 2.569 82 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 82 V C -0.261 175.642 176.094 -0.318 0.000 1.044 82 V CA -0.940 61.196 62.300 -0.273 0.000 0.874 82 V CB 1.832 33.420 31.823 -0.392 0.000 1.002 82 V HN 0.875 nan 8.190 nan 0.000 0.424 83 K N 4.867 125.070 120.400 -0.328 0.000 2.334 83 K HA 0.535 4.855 4.320 -0.000 0.000 0.265 83 K C -1.446 174.997 176.600 -0.261 0.000 1.039 83 K CA -0.395 55.753 56.287 -0.231 0.000 0.920 83 K CB 0.703 33.127 32.500 -0.127 0.000 1.160 83 K HN 0.651 nan 8.250 nan 0.000 0.451 84 Y N 3.667 124.022 120.300 0.092 0.000 2.488 84 Y HA 0.241 4.791 4.550 -0.000 0.000 0.325 84 Y C -1.133 174.802 175.900 0.057 0.000 1.204 84 Y CA -2.240 55.917 58.100 0.096 0.000 1.229 84 Y CB 1.242 39.799 38.460 0.163 0.000 1.274 84 Y HN 0.568 nan 8.280 nan 0.000 0.493 85 P HA -0.175 nan 4.420 nan 0.000 0.217 85 P C 0.811 178.177 177.300 0.110 0.000 1.151 85 P CA 1.617 64.793 63.100 0.126 0.000 0.828 85 P CB 0.279 32.038 31.700 0.099 0.000 0.788 86 E N 1.574 121.856 120.200 0.136 0.000 2.285 86 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 86 E C 0.521 177.177 176.600 0.093 0.000 0.997 86 E CA 0.772 57.230 56.400 0.097 0.000 0.845 86 E CB -0.098 29.651 29.700 0.081 0.000 0.782 86 E HN 0.545 nan 8.360 nan 0.000 0.491 87 E N -1.168 119.114 120.200 0.137 0.000 2.393 87 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 87 E C -1.505 175.110 176.600 0.026 0.000 1.171 87 E CA -0.806 55.620 56.400 0.043 0.000 0.904 87 E CB 0.405 30.083 29.700 -0.038 0.000 1.309 87 E HN -0.146 nan 8.360 nan 0.000 0.423 88 T N 1.193 115.679 114.554 -0.114 0.000 2.779 88 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 88 T C -1.158 173.395 174.700 -0.245 0.000 0.987 88 T CA -0.467 61.559 62.100 -0.124 0.000 0.966 88 T CB 0.528 69.349 68.868 -0.078 0.000 0.933 88 T HN 0.367 nan 8.240 nan 0.000 0.442 89 H N 1.208 120.289 119.070 0.018 0.000 2.595 89 H HA 0.631 5.187 4.556 -0.000 0.000 0.346 89 H C -0.267 175.040 175.328 -0.034 0.000 1.181 89 H CA -1.028 55.061 56.048 0.070 0.000 1.242 89 H CB 1.012 30.909 29.762 0.225 0.000 1.652 89 H HN 0.326 nan 8.280 nan 0.000 0.548 90 I N 1.848 122.548 120.570 0.218 0.000 2.466 90 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 90 I C -0.430 175.902 176.117 0.359 0.000 1.026 90 I CA -0.295 61.100 61.300 0.158 0.000 1.078 90 I CB 1.189 39.278 38.000 0.148 0.000 1.249 90 I HN 0.647 nan 8.210 nan 0.000 0.429 91 H N 5.348 124.540 119.070 0.204 0.000 2.469 91 H HA 0.327 4.883 4.556 -0.000 0.000 0.342 91 H C -1.165 174.293 175.328 0.216 0.000 1.115 91 H CA -0.647 55.529 56.048 0.214 0.000 1.204 91 H CB 2.612 32.477 29.762 0.171 0.000 1.492 91 H HN 0.410 nan 8.280 nan 0.000 0.499 92 F N 3.282 123.353 119.950 0.201 0.000 2.313 92 F HA 0.117 4.644 4.527 0.000 0.000 0.369 92 F C -0.333 175.525 175.800 0.096 0.000 1.109 92 F CA -0.675 57.394 58.000 0.116 0.000 1.132 92 F CB 0.441 39.489 39.000 0.080 0.000 1.291 92 F HN 0.487 nan 8.300 nan 0.000 0.496 93 D N 7.001 127.362 120.400 -0.065 0.000 2.373 93 D HA 0.231 4.871 4.640 -0.000 0.000 0.227 93 D C -0.632 175.577 176.300 -0.152 0.000 1.091 93 D CA -0.176 53.806 54.000 -0.031 0.000 0.840 93 D CB 0.900 41.718 40.800 0.030 0.000 1.060 93 D HN 0.507 nan 8.370 nan 0.000 0.502 94 L N 5.415 126.586 121.223 -0.087 0.000 2.295 94 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 94 L C 0.341 177.034 176.870 -0.295 0.000 1.079 94 L CA -0.438 54.260 54.840 -0.237 0.000 0.830 94 L CB 0.647 42.588 42.059 -0.195 0.000 1.200 94 L HN 0.269 nan 8.230 nan 0.000 0.438 95 I N 3.831 124.216 120.570 -0.309 0.000 2.291 95 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 95 I C -0.458 175.501 176.117 -0.263 0.000 1.050 95 I CA -0.375 60.794 61.300 -0.218 0.000 1.245 95 I CB 0.407 38.298 38.000 -0.181 0.000 1.405 95 I HN 0.395 nan 8.210 nan 0.000 0.478 96 Y N 5.619 125.891 120.300 -0.046 0.000 2.352 96 Y HA 0.379 4.929 4.550 -0.000 0.000 0.326 96 Y C 0.045 175.912 175.900 -0.055 0.000 1.166 96 Y CA -0.804 57.274 58.100 -0.036 0.000 1.182 96 Y CB 1.208 39.660 38.460 -0.012 0.000 1.216 96 Y HN 0.368 nan 8.280 nan 0.000 0.474 97 L N 3.976 125.287 121.223 0.146 0.000 2.349 97 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 97 L C -0.339 176.565 176.870 0.057 0.000 1.115 97 L CA -0.249 54.630 54.840 0.065 0.000 0.820 97 L CB 0.633 42.726 42.059 0.056 0.000 1.135 97 L HN 0.518 nan 8.230 nan 0.000 0.445 98 V N 1.952 121.874 119.914 0.013 0.000 3.102 98 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 98 V C -0.968 175.084 176.094 -0.069 0.000 1.135 98 V CA -1.018 61.242 62.300 -0.066 0.000 1.022 98 V CB 1.944 33.655 31.823 -0.187 0.000 1.056 98 V HN 0.839 nan 8.190 nan 0.000 0.436 99 K N 1.765 122.102 120.400 -0.105 0.000 2.375 99 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 99 K C -0.687 175.849 176.600 -0.108 0.000 0.942 99 K CA -0.895 55.351 56.287 -0.068 0.000 0.806 99 K CB 2.361 34.835 32.500 -0.043 0.000 1.227 99 K HN 0.974 nan 8.250 nan 0.000 0.430 100 R N 2.756 123.227 120.500 -0.049 0.000 2.357 100 R HA 0.209 4.549 4.340 -0.000 0.000 0.296 100 R C 0.165 176.451 176.300 -0.024 0.000 1.052 100 R CA -0.049 56.029 56.100 -0.036 0.000 0.988 100 R CB 0.806 31.143 30.300 0.061 0.000 1.025 100 R HN 0.564 nan 8.270 nan 0.000 0.469 101 V N 0.257 120.153 119.914 -0.031 0.000 3.392 101 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 101 V C 0.182 176.272 176.094 -0.006 0.000 1.561 101 V CA 0.417 62.705 62.300 -0.021 0.000 1.056 101 V CB 0.381 32.182 31.823 -0.037 0.000 0.882 101 V HN 0.873 nan 8.190 nan 0.000 0.440 102 G N -1.421 107.384 108.800 0.007 0.000 2.341 102 G HA2 0.641 4.601 3.960 -0.000 0.000 0.299 102 G HA3 0.641 4.601 3.960 -0.000 0.000 0.299 102 G C 0.074 175.000 174.900 0.044 0.000 1.274 102 G CA 0.146 45.259 45.100 0.021 0.000 0.853 102 G HN 1.738 nan 8.290 nan 0.000 0.493 103 G N -0.958 107.870 108.800 0.045 0.000 2.693 103 G HA2 0.233 4.193 3.960 -0.000 0.000 0.226 103 G HA3 0.233 4.193 3.960 -0.000 0.000 0.226 103 G C -1.047 173.896 174.900 0.071 0.000 1.354 103 G CA 0.264 45.400 45.100 0.061 0.000 0.873 103 G HN 1.175 nan 8.290 nan 0.000 0.562 104 D N -0.556 119.892 120.400 0.080 0.000 2.990 104 D HA 0.385 5.025 4.640 -0.000 0.000 0.227 104 D C -0.485 175.874 176.300 0.098 0.000 1.249 104 D CA -0.713 53.338 54.000 0.085 0.000 0.891 104 D CB 2.423 43.260 40.800 0.061 0.000 1.647 104 D HN 0.504 nan 8.370 nan 0.000 0.530 105 L N 2.112 123.411 121.223 0.127 0.000 2.559 105 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 105 L C 0.836 177.753 176.870 0.077 0.000 1.205 105 L CA 1.144 56.059 54.840 0.125 0.000 0.907 105 L CB 0.068 42.242 42.059 0.192 0.000 1.153 105 L HN 0.437 nan 8.230 nan 0.000 0.490 106 K N 3.141 123.568 120.400 0.046 0.000 2.511 106 K HA 0.241 4.561 4.320 -0.000 0.000 0.206 106 K C 0.116 176.721 176.600 0.009 0.000 1.333 106 K CA -0.102 56.201 56.287 0.027 0.000 0.957 106 K CB 0.532 33.044 32.500 0.020 0.000 1.172 106 K HN 0.741 nan 8.250 nan 0.000 0.547 107 N N -0.237 118.456 118.700 -0.012 0.000 2.591 107 N HA 0.369 5.109 4.740 -0.000 0.000 0.263 107 N C -1.250 174.220 175.510 -0.066 0.000 1.308 107 N CA 0.194 53.225 53.050 -0.031 0.000 0.837 107 N CB 2.203 40.662 38.487 -0.047 0.000 1.548 107 N HN 0.151 nan 8.380 nan 0.000 0.493 108 G N 1.296 110.065 108.800 -0.052 0.000 2.555 108 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.686 108 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.686 108 G C -1.698 173.150 174.900 -0.087 0.000 1.275 108 G CA -0.770 44.276 45.100 -0.090 0.000 0.871 108 G HN 0.652 nan 8.290 nan 0.000 0.603 109 E N -1.129 118.985 120.200 -0.144 0.000 2.331 109 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 109 E C -1.233 175.241 176.600 -0.211 0.000 0.895 109 E CA -0.715 55.608 56.400 -0.128 0.000 0.753 109 E CB 1.870 31.518 29.700 -0.087 0.000 1.216 109 E HN 0.496 nan 8.360 nan 0.000 0.434 110 W N 3.851 125.134 121.300 -0.029 0.000 2.387 110 W HA 0.265 4.925 4.660 0.000 0.000 0.310 110 W C -0.297 176.187 176.519 -0.058 0.000 1.181 110 W CA -0.399 56.935 57.345 -0.018 0.000 1.333 110 W CB 0.480 29.944 29.460 0.006 0.000 1.286 110 W HN 0.178 nan 8.180 nan 0.000 0.455 111 I N 3.983 124.620 120.570 0.111 0.000 2.339 111 I HA 0.047 4.217 4.170 -0.000 0.000 0.290 111 I C 0.483 176.642 176.117 0.071 0.000 0.994 111 I CA -0.910 60.396 61.300 0.010 0.000 1.191 111 I CB 0.817 38.745 38.000 -0.119 0.000 1.343 111 I HN 0.391 nan 8.210 nan 0.000 0.458 112 D N 5.153 125.583 120.400 0.051 0.000 2.488 112 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 112 D C 1.247 177.572 176.300 0.042 0.000 1.138 112 D CA 0.011 54.043 54.000 0.053 0.000 0.873 112 D CB 1.963 42.780 40.800 0.028 0.000 1.183 112 D HN 0.447 nan 8.370 nan 0.000 0.458 113 V N 2.322 122.271 119.914 0.059 0.000 3.444 113 V HA -0.036 4.084 4.120 -0.000 0.000 0.271 113 V C 1.722 177.836 176.094 0.033 0.000 1.188 113 V CA 0.846 63.179 62.300 0.056 0.000 1.168 113 V CB -0.584 31.285 31.823 0.077 0.000 0.810 113 V HN 0.463 nan 8.190 nan 0.000 0.500 114 R N 0.130 120.643 120.500 0.022 0.000 2.308 114 R HA 0.252 4.592 4.340 -0.000 0.000 0.202 114 R C 1.227 177.529 176.300 0.004 0.000 0.898 114 R CA 0.475 56.582 56.100 0.011 0.000 1.046 114 R CB 0.215 30.520 30.300 0.008 0.000 1.026 114 R HN 0.538 nan 8.270 nan 0.000 0.512 115 E N 0.642 120.842 120.200 0.000 0.000 2.499 115 E HA 0.167 4.517 4.350 -0.000 0.000 0.199 115 E C 1.038 177.627 176.600 -0.019 0.000 1.016 115 E CA -0.200 56.194 56.400 -0.009 0.000 0.933 115 E CB 0.397 30.089 29.700 -0.013 0.000 1.050 115 E HN 0.208 nan 8.360 nan 0.000 0.462 116 I N 1.176 121.738 120.570 -0.013 0.000 2.454 116 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 116 I C 1.017 177.125 176.117 -0.016 0.000 1.156 116 I CA 0.990 62.278 61.300 -0.021 0.000 1.433 116 I CB 0.097 38.092 38.000 -0.007 0.000 1.082 116 I HN 0.084 nan 8.210 nan 0.000 0.432 117 D N 0.443 120.837 120.400 -0.009 0.000 2.349 117 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 117 D C 1.682 177.979 176.300 -0.005 0.000 1.029 117 D CA 0.376 54.372 54.000 -0.007 0.000 0.879 117 D CB 0.017 40.813 40.800 -0.007 0.000 0.906 117 D HN 0.138 nan 8.370 nan 0.000 0.528 118 R N 0.480 120.975 120.500 -0.008 0.000 2.334 118 R HA 0.252 4.592 4.340 -0.000 0.000 0.220 118 R C 0.863 177.164 176.300 0.001 0.000 0.917 118 R CA -0.078 56.019 56.100 -0.005 0.000 1.073 118 R CB -0.274 30.021 30.300 -0.010 0.000 1.056 118 R HN 0.356 nan 8.270 nan 0.000 0.506 119 I N -3.420 117.154 120.570 0.006 0.000 3.074 119 I HA 0.436 4.606 4.170 -0.000 0.000 0.310 119 I C -0.735 175.427 176.117 0.075 0.000 1.153 119 I CA -1.279 60.047 61.300 0.043 0.000 0.993 119 I CB 2.213 40.216 38.000 0.005 0.000 1.237 119 I HN -0.227 nan 8.210 nan 0.000 0.443 120 E N 2.540 122.816 120.200 0.128 0.000 2.257 120 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 120 E C -0.642 176.047 176.600 0.149 0.000 1.049 120 E CA -0.167 56.294 56.400 0.100 0.000 0.876 120 E CB 1.058 30.802 29.700 0.074 0.000 1.035 120 E HN 0.710 nan 8.360 nan 0.000 0.419 121 T N 0.209 114.814 114.554 0.086 0.000 2.900 121 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 121 T C -0.323 174.421 174.700 0.073 0.000 1.044 121 T CA -0.901 61.257 62.100 0.095 0.000 0.995 121 T CB 0.780 69.673 68.868 0.041 0.000 1.072 121 T HN 0.246 nan 8.240 nan 0.000 0.473 122 F N 3.807 123.719 119.950 -0.063 0.000 2.629 122 F HA 0.278 4.805 4.527 -0.000 0.000 0.369 122 F C -1.391 174.376 175.800 -0.055 0.000 1.125 122 F CA -1.330 56.622 58.000 -0.080 0.000 1.330 122 F CB 0.498 39.448 39.000 -0.083 0.000 1.071 122 F HN 0.464 nan 8.300 nan 0.000 0.595 123 P HA -0.312 nan 4.420 nan 0.000 0.217 123 P C 1.136 178.333 177.300 -0.172 0.000 1.158 123 P CA 2.341 65.219 63.100 -0.371 0.000 0.887 123 P CB -0.152 31.241 31.700 -0.511 0.000 0.792 124 N N -0.549 118.091 118.700 -0.100 0.000 2.244 124 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 124 N C 1.454 177.067 175.510 0.173 0.000 1.016 124 N CA 1.382 54.485 53.050 0.089 0.000 0.866 124 N CB -1.591 37.027 38.487 0.219 0.000 0.980 124 N HN 0.013 nan 8.380 nan 0.000 0.430 125 V N 1.988 121.998 119.914 0.159 0.000 2.236 125 V HA -0.407 3.713 4.120 -0.000 0.000 0.255 125 V C 2.809 178.983 176.094 0.134 0.000 1.068 125 V CA 3.003 65.348 62.300 0.076 0.000 1.044 125 V CB -0.925 30.792 31.823 -0.177 0.000 0.653 125 V HN 0.504 nan 8.190 nan 0.000 0.448 126 R N 1.260 121.796 120.500 0.061 0.000 2.091 126 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 126 R C 2.071 178.416 176.300 0.076 0.000 1.136 126 R CA 1.880 58.015 56.100 0.057 0.000 0.959 126 R CB -0.973 29.339 30.300 0.020 0.000 0.856 126 R HN 0.438 nan 8.270 nan 0.000 0.437 127 K N 0.387 120.829 120.400 0.070 0.000 2.025 127 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 127 K C 1.991 178.639 176.600 0.080 0.000 1.049 127 K CA 1.524 57.845 56.287 0.056 0.000 0.933 127 K CB -0.072 32.450 32.500 0.036 0.000 0.714 127 K HN 0.085 nan 8.250 nan 0.000 0.438 128 V N 0.717 120.714 119.914 0.139 0.000 2.358 128 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 128 V C 2.232 178.405 176.094 0.131 0.000 1.047 128 V CA 1.333 63.706 62.300 0.121 0.000 1.035 128 V CB -0.115 31.802 31.823 0.156 0.000 0.658 128 V HN 0.115 nan 8.190 nan 0.000 0.452 129 V N -0.277 119.773 119.914 0.227 0.000 2.332 129 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 129 V C 2.716 178.870 176.094 0.101 0.000 1.055 129 V CA 2.459 64.871 62.300 0.186 0.000 1.038 129 V CB -0.619 31.317 31.823 0.188 0.000 0.651 129 V HN 0.663 nan 8.190 nan 0.000 0.450 130 S N -0.672 115.073 115.700 0.075 0.000 2.370 130 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 130 S C 2.051 176.674 174.600 0.038 0.000 1.033 130 S CA 1.899 60.125 58.200 0.043 0.000 1.011 130 S CB -0.384 62.832 63.200 0.027 0.000 0.852 130 S HN 0.514 nan 8.310 nan 0.000 0.457 131 L N 0.697 121.942 121.223 0.036 0.000 2.079 131 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 131 L C 2.687 179.576 176.870 0.031 0.000 1.081 131 L CA 1.560 56.415 54.840 0.024 0.000 0.752 131 L CB -0.743 41.322 42.059 0.009 0.000 0.896 131 L HN 0.518 nan 8.230 nan 0.000 0.433 132 A N -0.467 122.377 122.820 0.039 0.000 1.968 132 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 132 A C 2.113 179.738 177.584 0.068 0.000 1.169 132 A CA 0.913 52.977 52.037 0.045 0.000 0.638 132 A CB -0.390 18.638 19.000 0.047 0.000 0.812 132 A HN 0.449 nan 8.150 nan 0.000 0.446 133 L N -0.316 120.950 121.223 0.071 0.000 2.044 133 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 133 L C 2.896 179.831 176.870 0.108 0.000 1.075 133 L CA 1.405 56.292 54.840 0.080 0.000 0.747 133 L CB -0.624 41.467 42.059 0.053 0.000 0.903 133 L HN 0.350 nan 8.230 nan 0.000 0.435 134 S N -0.340 115.412 115.700 0.087 0.000 2.359 134 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 134 S C 1.985 176.691 174.600 0.177 0.000 1.038 134 S CA 2.121 60.401 58.200 0.133 0.000 1.051 134 S CB -0.802 62.444 63.200 0.077 0.000 0.944 134 S HN 0.435 nan 8.310 nan 0.000 0.433 135 T N 3.140 117.754 114.554 0.100 0.000 2.635 135 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 135 T C 1.814 176.560 174.700 0.076 0.000 1.040 135 T CA 1.369 63.512 62.100 0.071 0.000 1.156 135 T CB -0.639 68.254 68.868 0.042 0.000 0.863 135 T HN 0.229 nan 8.240 nan 0.000 0.430 136 L N -0.311 120.966 121.223 0.090 0.000 2.083 136 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 136 L C 2.421 179.350 176.870 0.098 0.000 1.083 136 L CA 1.467 56.355 54.840 0.081 0.000 0.752 136 L CB -0.639 41.472 42.059 0.086 0.000 0.899 136 L HN 0.296 nan 8.230 nan 0.000 0.433 137 Y N 0.871 121.181 120.300 0.016 0.000 2.128 137 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 137 Y C 2.782 178.688 175.900 0.010 0.000 1.154 137 Y CA 1.401 59.508 58.100 0.012 0.000 1.149 137 Y CB -0.169 38.298 38.460 0.012 0.000 0.976 137 Y HN -0.030 nan 8.280 nan 0.000 0.505 138 R N 0.584 121.000 120.500 -0.141 0.000 2.088 138 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 138 R C 2.424 178.615 176.300 -0.181 0.000 1.136 138 R CA 1.942 57.902 56.100 -0.233 0.000 0.926 138 R CB -1.372 28.905 30.300 -0.039 0.000 0.837 138 R HN 0.451 nan 8.270 nan 0.000 0.429 139 L N -0.001 121.176 121.223 -0.076 0.000 2.051 139 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 139 L C 2.586 179.413 176.870 -0.073 0.000 1.076 139 L CA 1.675 56.485 54.840 -0.050 0.000 0.758 139 L CB -1.057 40.997 42.059 -0.008 0.000 0.890 139 L HN 0.384 nan 8.230 nan 0.000 0.433 140 G N -0.309 108.437 108.800 -0.090 0.000 2.422 140 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 140 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 140 G C 1.662 176.485 174.900 -0.128 0.000 1.146 140 G CA 0.852 45.903 45.100 -0.082 0.000 0.769 140 G HN 0.204 nan 8.290 nan 0.000 0.547 141 K N 0.145 120.402 120.400 -0.239 0.000 1.973 141 K HA 0.021 4.341 4.320 -0.000 0.000 0.210 141 K C 2.331 178.847 176.600 -0.141 0.000 1.045 141 K CA 0.827 56.965 56.287 -0.248 0.000 0.937 141 K CB -0.511 31.735 32.500 -0.423 0.000 0.721 141 K HN 0.153 nan 8.250 nan 0.000 0.438 142 I N 0.833 121.329 120.570 -0.125 0.000 2.264 142 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 142 I C 2.196 178.284 176.117 -0.049 0.000 1.111 142 I CA 1.429 62.687 61.300 -0.070 0.000 1.382 142 I CB -0.879 37.090 38.000 -0.051 0.000 1.060 142 I HN 0.189 nan 8.210 nan 0.000 0.418 143 S N -0.444 115.226 115.700 -0.050 0.000 2.537 143 S HA -0.122 4.348 4.470 -0.000 0.000 0.240 143 S C 1.866 176.447 174.600 -0.032 0.000 0.981 143 S CA 0.955 59.135 58.200 -0.033 0.000 0.948 143 S CB -0.192 62.990 63.200 -0.029 0.000 0.759 143 S HN 0.414 nan 8.310 nan 0.000 0.531 144 K N 0.733 121.107 120.400 -0.043 0.000 2.054 144 K HA 0.096 4.416 4.320 -0.000 0.000 0.207 144 K C 1.301 177.885 176.600 -0.026 0.000 1.031 144 K CA 0.973 57.239 56.287 -0.036 0.000 0.952 144 K CB -0.522 31.950 32.500 -0.046 0.000 0.775 144 K HN 0.388 nan 8.250 nan 0.000 0.447 145 L N 0.081 121.287 121.223 -0.029 0.000 2.949 145 L HA 0.154 4.494 4.340 -0.000 0.000 0.263 145 L C 1.269 178.130 176.870 -0.014 0.000 1.190 145 L CA 0.441 55.269 54.840 -0.020 0.000 1.022 145 L CB -1.222 40.825 42.059 -0.021 0.000 1.313 145 L HN 0.026 nan 8.230 nan 0.000 0.413 146 A N 0.187 122.999 122.820 -0.014 0.000 1.861 146 A HA 0.487 4.807 4.320 -0.000 0.000 0.212 146 A C 1.904 179.484 177.584 -0.007 0.000 1.199 146 A CA 0.570 52.602 52.037 -0.009 0.000 0.613 146 A CB -0.914 18.080 19.000 -0.009 0.000 0.846 146 A HN 0.665 nan 8.150 nan 0.000 0.446 147 A N 0.000 122.816 122.820 -0.007 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 147 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486