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 1u43_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLI 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 R N 1.364 121.879 120.500 0.025 0.000 2.807 2 R HA 0.787 5.132 4.340 0.010 0.000 0.276 2 R C -1.142 175.143 176.300 -0.024 0.000 0.979 2 R CA -0.796 55.295 56.100 -0.016 0.000 0.928 2 R CB 3.080 33.330 30.300 -0.084 0.000 1.191 2 R HN 0.669 nan 8.270 nan 0.000 0.471 3 I N -0.140 120.420 120.570 -0.016 0.000 3.062 3 I HA 0.735 4.910 4.170 0.010 0.000 0.316 3 I C -0.390 175.725 176.117 -0.004 0.000 1.041 3 I CA -0.369 60.930 61.300 -0.002 0.000 1.069 3 I CB 1.937 39.945 38.000 0.013 0.000 1.300 3 I HN 0.752 nan 8.210 nan 0.000 0.518 4 G N 2.792 111.607 108.800 0.024 0.000 2.733 4 G HA2 0.305 4.270 3.960 0.010 0.000 0.297 4 G HA3 0.305 4.270 3.960 0.010 0.000 0.297 4 G C -2.209 172.751 174.900 0.099 0.000 1.452 4 G CA -0.386 44.739 45.100 0.042 0.000 0.940 4 G HN 0.725 nan 8.290 nan 0.000 0.547 5 H N 0.311 119.388 119.070 0.011 0.000 2.637 5 H HA 0.792 5.354 4.556 0.009 0.000 0.363 5 H C -0.480 174.880 175.328 0.052 0.000 1.131 5 H CA -0.001 56.065 56.048 0.030 0.000 1.183 5 H CB 2.099 31.876 29.762 0.024 0.000 1.637 5 H HN 0.927 nan 8.280 nan 0.000 0.531 6 G N 2.243 110.767 108.800 -0.460 0.000 2.658 6 G HA2 0.545 4.510 3.960 0.010 0.000 0.292 6 G HA3 0.545 4.510 3.960 0.010 0.000 0.292 6 G C -2.127 172.656 174.900 -0.196 0.000 1.320 6 G CA -0.739 44.252 45.100 -0.182 0.000 0.933 6 G HN 0.467 nan 8.290 nan 0.000 0.476 7 F N 0.463 120.346 119.950 -0.113 0.000 2.660 7 F HA 0.533 5.066 4.527 0.008 0.000 0.320 7 F C -2.229 173.575 175.800 0.008 0.000 1.099 7 F CA -0.706 57.270 58.000 -0.041 0.000 1.061 7 F CB 2.226 41.269 39.000 0.071 0.000 1.300 7 F HN 0.607 nan 8.300 nan 0.000 0.479 8 D N 3.371 123.357 120.400 -0.690 0.000 2.570 8 D HA 0.820 5.466 4.640 0.010 0.000 0.244 8 D C -1.778 174.131 176.300 -0.650 0.000 1.178 8 D CA -0.245 53.473 54.000 -0.470 0.000 0.881 8 D CB 3.002 43.722 40.800 -0.135 0.000 1.453 8 D HN 0.425 nan 8.370 nan 0.000 0.447 9 V N 1.850 121.518 119.914 -0.410 0.000 3.087 9 V HA 0.517 4.643 4.120 0.010 0.000 0.306 9 V C -1.239 174.644 176.094 -0.353 0.000 1.187 9 V CA -0.666 61.474 62.300 -0.266 0.000 0.999 9 V CB 2.471 34.233 31.823 -0.101 0.000 1.049 9 V HN 0.627 nan 8.190 nan 0.000 0.431 10 H N 1.301 120.311 119.070 -0.101 0.000 2.954 10 H HA 0.663 5.224 4.556 0.009 0.000 0.361 10 H C -0.214 175.023 175.328 -0.150 0.000 1.122 10 H CA -0.128 55.857 56.048 -0.105 0.000 1.217 10 H CB 2.192 31.892 29.762 -0.103 0.000 1.776 10 H HN 0.896 nan 8.280 nan 0.000 0.533 11 A N 3.333 126.183 122.820 0.050 0.000 2.354 11 A HA 0.400 4.726 4.320 0.010 0.000 0.269 11 A C -0.390 177.231 177.584 0.061 0.000 1.109 11 A CA -0.265 51.778 52.037 0.011 0.000 0.800 11 A CB -0.063 18.958 19.000 0.035 0.000 1.045 11 A HN 0.384 nan 8.150 nan 0.000 0.489 12 F N 0.926 120.948 119.950 0.121 0.000 2.496 12 F HA 0.480 5.011 4.527 0.008 0.000 0.344 12 F C 1.212 177.067 175.800 0.091 0.000 1.155 12 F CA 0.828 58.900 58.000 0.120 0.000 1.302 12 F CB 1.112 40.210 39.000 0.164 0.000 1.159 12 F HN 0.763 nan 8.300 nan 0.000 0.595 13 G N 0.464 109.457 108.800 0.322 0.000 2.658 13 G HA2 0.558 4.524 3.960 0.010 0.000 0.301 13 G HA3 0.558 4.524 3.960 0.010 0.000 0.301 13 G C -0.583 174.389 174.900 0.119 0.000 1.481 13 G CA 0.156 45.360 45.100 0.172 0.000 0.931 13 G HN 1.205 nan 8.290 nan 0.000 0.573 14 G N 0.830 109.673 108.800 0.072 0.000 2.645 14 G HA2 0.062 4.027 3.960 0.010 0.000 0.239 14 G HA3 0.062 4.027 3.960 0.010 0.000 0.239 14 G C -0.097 174.819 174.900 0.026 0.000 1.331 14 G CA -0.006 45.120 45.100 0.043 0.000 0.890 14 G HN 0.923 nan 8.290 nan 0.000 0.572 15 E N 0.502 120.711 120.200 0.015 0.000 2.349 15 E HA 0.508 4.864 4.350 0.010 0.000 0.262 15 E C 1.152 177.766 176.600 0.024 0.000 1.088 15 E CA 0.282 56.681 56.400 -0.001 0.000 0.899 15 E CB 0.601 30.299 29.700 -0.004 0.000 1.044 15 E HN 0.975 nan 8.360 nan 0.000 0.420 16 G N 1.371 110.180 108.800 0.017 0.000 2.516 16 G HA2 0.330 4.295 3.960 0.010 0.000 0.276 16 G HA3 0.330 4.295 3.960 0.010 0.000 0.276 16 G C -2.042 172.881 174.900 0.038 0.000 1.390 16 G CA -0.586 44.551 45.100 0.061 0.000 1.050 16 G HN 0.354 nan 8.290 nan 0.000 0.519 17 P HA 0.421 nan 4.420 nan 0.000 0.297 17 P C -0.279 177.053 177.300 0.054 0.000 1.307 17 P CA -0.401 62.733 63.100 0.056 0.000 0.773 17 P CB 1.357 33.071 31.700 0.025 0.000 1.265 18 I N -2.886 117.707 120.570 0.039 0.000 3.023 18 I HA 0.595 4.771 4.170 0.010 0.000 0.312 18 I C -0.641 175.449 176.117 -0.045 0.000 1.056 18 I CA -1.365 59.943 61.300 0.013 0.000 1.033 18 I CB 1.786 39.811 38.000 0.042 0.000 1.233 18 I HN -0.011 nan 8.210 nan 0.000 0.462 19 I N 4.395 124.924 120.570 -0.068 0.000 2.418 19 I HA 0.507 4.683 4.170 0.010 0.000 0.287 19 I C -0.661 175.397 176.117 -0.099 0.000 1.008 19 I CA -0.484 60.769 61.300 -0.078 0.000 1.104 19 I CB 1.446 39.399 38.000 -0.079 0.000 1.264 19 I HN 0.454 nan 8.210 nan 0.000 0.438 20 I N 3.713 124.234 120.570 -0.081 0.000 2.569 20 I HA 0.349 4.525 4.170 0.010 0.000 0.290 20 I C 1.023 177.124 176.117 -0.026 0.000 1.088 20 I CA -0.451 60.801 61.300 -0.080 0.000 1.047 20 I CB 1.566 39.514 38.000 -0.088 0.000 1.237 20 I HN 0.834 nan 8.210 nan 0.000 0.421 21 G N 4.299 113.083 108.800 -0.026 0.000 2.296 21 G HA2 -0.137 3.829 3.960 0.010 0.000 0.282 21 G HA3 -0.137 3.829 3.960 0.010 0.000 0.282 21 G C 1.088 176.072 174.900 0.140 0.000 1.014 21 G CA 1.098 46.215 45.100 0.029 0.000 0.812 21 G HN 1.780 nan 8.290 nan 0.000 0.508 22 G N -3.241 105.619 108.800 0.100 0.000 2.241 22 G HA2 -0.093 3.873 3.960 0.010 0.000 0.244 22 G HA3 -0.093 3.873 3.960 0.010 0.000 0.244 22 G C 0.467 175.559 174.900 0.319 0.000 0.998 22 G CA 0.425 45.627 45.100 0.170 0.000 0.621 22 G HN 1.604 nan 8.290 nan 0.000 0.519 23 V N 2.049 122.107 119.914 0.241 0.000 2.461 23 V HA 0.438 4.564 4.120 0.010 0.000 0.275 23 V C 1.137 177.242 176.094 0.017 0.000 1.047 23 V CA -0.511 61.886 62.300 0.162 0.000 0.955 23 V CB 1.501 33.367 31.823 0.072 0.000 0.988 23 V HN 0.433 nan 8.190 nan 0.000 0.471 24 R N 5.217 125.737 120.500 0.033 0.000 2.288 24 R HA 0.364 4.710 4.340 0.010 0.000 0.330 24 R C -0.835 175.407 176.300 -0.096 0.000 1.069 24 R CA -0.116 55.972 56.100 -0.020 0.000 0.941 24 R CB 0.042 30.352 30.300 0.015 0.000 0.998 24 R HN 0.667 nan 8.270 nan 0.000 0.452 25 I N 7.863 128.329 120.570 -0.174 0.000 2.354 25 I HA 0.323 4.499 4.170 0.010 0.000 0.292 25 I C -1.877 174.189 176.117 -0.086 0.000 0.989 25 I CA -2.619 58.501 61.300 -0.301 0.000 1.188 25 I CB 2.048 39.769 38.000 -0.465 0.000 1.342 25 I HN 0.472 nan 8.210 nan 0.000 0.457 26 P HA 0.127 nan 4.420 nan 0.000 0.276 26 P C -1.504 175.886 177.300 0.149 0.000 1.230 26 P CA 0.156 63.293 63.100 0.063 0.000 0.776 26 P CB 1.012 32.751 31.700 0.065 0.000 0.888 27 Y N 0.675 120.954 120.300 -0.034 0.000 2.641 27 Y HA 0.112 4.667 4.550 0.009 0.000 0.333 27 Y C 1.089 176.940 175.900 -0.083 0.000 1.174 27 Y CA -0.651 57.414 58.100 -0.058 0.000 1.057 27 Y CB 1.169 39.592 38.460 -0.063 0.000 1.322 27 Y HN 0.358 nan 8.280 nan 0.000 0.457 28 E N 2.337 122.143 120.200 -0.656 0.000 2.005 28 E HA -0.130 4.226 4.350 0.010 0.000 0.198 28 E C -0.319 176.067 176.600 -0.357 0.000 1.010 28 E CA 1.646 57.742 56.400 -0.506 0.000 0.825 28 E CB -0.197 29.135 29.700 -0.613 0.000 0.769 28 E HN 0.521 nan 8.360 nan 0.000 0.456 29 K N 0.893 120.991 120.400 -0.502 0.000 2.090 29 K HA 0.524 4.850 4.320 0.010 0.000 0.250 29 K C 0.392 177.063 176.600 0.118 0.000 1.004 29 K CA -0.432 55.754 56.287 -0.169 0.000 0.919 29 K CB 1.231 33.590 32.500 -0.235 0.000 1.045 29 K HN 0.127 nan 8.250 nan 0.000 0.471 30 G N 0.650 109.555 108.800 0.174 0.000 2.857 30 G HA2 0.581 4.547 3.960 0.010 0.000 0.217 30 G HA3 0.581 4.547 3.960 0.010 0.000 0.217 30 G C -1.043 174.069 174.900 0.354 0.000 1.357 30 G CA -1.100 44.139 45.100 0.232 0.000 1.033 30 G HN 0.411 nan 8.290 nan 0.000 0.571 31 L N -0.151 121.185 121.223 0.189 0.000 2.381 31 L HA 0.475 4.820 4.340 0.010 0.000 0.268 31 L C -0.693 176.189 176.870 0.020 0.000 0.997 31 L CA -0.666 54.237 54.840 0.105 0.000 0.818 31 L CB 2.305 44.346 42.059 -0.030 0.000 1.310 31 L HN 0.227 nan 8.230 nan 0.000 0.416 32 L N 3.033 124.278 121.223 0.037 0.000 2.276 32 L HA 0.842 5.187 4.340 0.010 0.000 0.286 32 L C 0.006 176.875 176.870 -0.002 0.000 1.061 32 L CA -0.198 54.666 54.840 0.040 0.000 0.807 32 L CB 1.270 43.383 42.059 0.090 0.000 1.177 32 L HN 0.753 nan 8.230 nan 0.000 0.429 33 A N 0.683 123.496 122.820 -0.013 0.000 2.583 33 A HA 0.316 4.642 4.320 0.010 0.000 0.292 33 A C -0.192 177.460 177.584 0.113 0.000 1.045 33 A CA -0.556 51.496 52.037 0.026 0.000 0.672 33 A CB 0.733 19.540 19.000 -0.323 0.000 1.283 33 A HN 0.795 nan 8.150 nan 0.000 0.419 34 H N 1.293 120.422 119.070 0.098 0.000 2.357 34 H HA 0.041 4.602 4.556 0.009 0.000 0.301 34 H C 1.416 176.800 175.328 0.094 0.000 1.082 34 H CA 2.827 58.933 56.048 0.096 0.000 1.342 34 H CB 0.156 29.993 29.762 0.124 0.000 1.389 34 H HN 0.865 nan 8.280 nan 0.000 0.511 35 S N -0.230 115.468 115.700 -0.003 0.000 2.495 35 S HA 0.009 4.485 4.470 0.010 0.000 0.273 35 S C 1.217 175.792 174.600 -0.042 0.000 1.156 35 S CA -0.146 58.014 58.200 -0.067 0.000 1.032 35 S CB 0.413 63.656 63.200 0.071 0.000 1.160 35 S HN 0.534 nan 8.310 nan 0.000 0.489 36 D N -0.800 119.576 120.400 -0.039 0.000 2.371 36 D HA 0.115 4.761 4.640 0.010 0.000 0.221 36 D C 1.328 177.530 176.300 -0.162 0.000 0.986 36 D CA 0.777 54.727 54.000 -0.085 0.000 0.899 36 D CB -1.252 39.499 40.800 -0.082 0.000 0.902 36 D HN 1.225 nan 8.370 nan 0.000 0.530 37 G N 1.126 109.818 108.800 -0.180 0.000 2.249 37 G HA2 -0.303 3.663 3.960 0.010 0.000 0.273 37 G HA3 -0.303 3.663 3.960 0.010 0.000 0.273 37 G C -0.220 174.391 174.900 -0.483 0.000 1.036 37 G CA 0.232 45.040 45.100 -0.486 0.000 0.824 37 G HN 0.553 nan 8.290 nan 0.000 0.504 38 D N 0.298 120.394 120.400 -0.506 0.000 2.367 38 D HA 0.309 4.955 4.640 0.010 0.000 0.255 38 D C 1.736 177.696 176.300 -0.566 0.000 1.300 38 D CA 0.154 53.906 54.000 -0.413 0.000 0.959 38 D CB 0.854 41.488 40.800 -0.276 0.000 1.064 38 D HN 0.067 nan 8.370 nan 0.000 0.509 39 V N 4.753 124.485 119.914 -0.303 0.000 2.261 39 V HA -0.279 3.847 4.120 0.010 0.000 0.246 39 V C 2.630 178.622 176.094 -0.169 0.000 1.047 39 V CA 2.042 64.226 62.300 -0.193 0.000 1.015 39 V CB -0.997 30.757 31.823 -0.114 0.000 0.642 39 V HN 0.670 nan 8.190 nan 0.000 0.446 40 A N 0.086 122.820 122.820 -0.144 0.000 1.903 40 A HA -0.225 4.101 4.320 0.010 0.000 0.219 40 A C 2.246 179.785 177.584 -0.075 0.000 1.191 40 A CA 2.328 54.306 52.037 -0.099 0.000 0.638 40 A CB -0.637 18.318 19.000 -0.076 0.000 0.823 40 A HN 0.526 nan 8.150 nan 0.000 0.451 41 L N -2.059 119.112 121.223 -0.086 0.000 2.072 41 L HA -0.143 4.202 4.340 0.010 0.000 0.205 41 L C 2.558 179.470 176.870 0.070 0.000 1.079 41 L CA 1.500 56.325 54.840 -0.025 0.000 0.752 41 L CB -1.011 41.030 42.059 -0.029 0.000 0.906 41 L HN 0.555 nan 8.230 nan 0.000 0.436 42 H N -0.087 118.972 119.070 -0.019 0.000 2.319 42 H HA -0.191 4.371 4.556 0.009 0.000 0.297 42 H C 2.381 177.696 175.328 -0.022 0.000 1.097 42 H CA 0.867 56.914 56.048 -0.001 0.000 1.285 42 H CB 0.051 29.825 29.762 0.019 0.000 1.368 42 H HN 0.406 nan 8.280 nan 0.000 0.495 43 A N 1.244 124.104 122.820 0.067 0.000 1.883 43 A HA -0.200 4.126 4.320 0.010 0.000 0.217 43 A C 2.354 179.927 177.584 -0.019 0.000 1.186 43 A CA 1.679 53.706 52.037 -0.016 0.000 0.624 43 A CB -0.786 18.162 19.000 -0.087 0.000 0.822 43 A HN 0.333 nan 8.150 nan 0.000 0.444 44 L N -0.078 121.135 121.223 -0.017 0.000 2.012 44 L HA -0.144 4.202 4.340 0.010 0.000 0.210 44 L C 2.466 179.337 176.870 0.002 0.000 1.073 44 L CA 2.949 57.773 54.840 -0.027 0.000 0.748 44 L CB -1.191 40.844 42.059 -0.039 0.000 0.891 44 L HN 0.412 nan 8.230 nan 0.000 0.431 45 T N -0.482 114.096 114.554 0.040 0.000 2.635 45 T HA -0.204 4.152 4.350 0.010 0.000 0.267 45 T C 1.559 176.302 174.700 0.071 0.000 1.040 45 T CA 1.685 63.830 62.100 0.075 0.000 1.156 45 T CB -0.476 68.457 68.868 0.109 0.000 0.863 45 T HN 0.387 nan 8.240 nan 0.000 0.430 46 D N 1.107 121.540 120.400 0.056 0.000 2.097 46 D HA -0.012 4.634 4.640 0.010 0.000 0.195 46 D C 2.383 178.705 176.300 0.037 0.000 0.989 46 D CA 1.312 55.340 54.000 0.047 0.000 0.827 46 D CB -0.595 40.235 40.800 0.051 0.000 0.966 46 D HN 0.387 nan 8.370 nan 0.000 0.456 47 A N 0.455 123.283 122.820 0.012 0.000 1.940 47 A HA -0.156 4.169 4.320 0.010 0.000 0.219 47 A C 2.401 179.995 177.584 0.017 0.000 1.176 47 A CA 1.024 53.062 52.037 0.003 0.000 0.631 47 A CB -0.764 18.212 19.000 -0.040 0.000 0.814 47 A HN 0.241 nan 8.150 nan 0.000 0.446 48 L N -0.853 120.389 121.223 0.031 0.000 2.027 48 L HA -0.141 4.205 4.340 0.010 0.000 0.206 48 L C 2.575 179.490 176.870 0.075 0.000 1.074 48 L CA 1.070 55.952 54.840 0.070 0.000 0.745 48 L CB -0.416 41.713 42.059 0.117 0.000 0.898 48 L HN 0.389 nan 8.230 nan 0.000 0.433 49 L N -0.777 120.489 121.223 0.073 0.000 2.141 49 L HA -0.126 4.220 4.340 0.010 0.000 0.209 49 L C 2.610 179.484 176.870 0.007 0.000 1.094 49 L CA 1.208 56.078 54.840 0.050 0.000 0.763 49 L CB -1.057 41.031 42.059 0.047 0.000 0.908 49 L HN 0.330 nan 8.230 nan 0.000 0.437 50 G N -0.281 108.525 108.800 0.011 0.000 2.421 50 G HA2 -0.256 3.710 3.960 0.010 0.000 0.216 50 G HA3 -0.256 3.710 3.960 0.010 0.000 0.216 50 G C 1.776 176.653 174.900 -0.038 0.000 1.171 50 G CA 0.804 45.905 45.100 0.003 0.000 0.775 50 G HN 0.462 nan 8.290 nan 0.000 0.543 51 A N 1.120 123.904 122.820 -0.061 0.000 1.933 51 A HA 0.292 4.618 4.320 0.010 0.000 0.218 51 A C 2.728 180.124 177.584 -0.314 0.000 1.175 51 A CA 2.149 54.101 52.037 -0.142 0.000 0.628 51 A CB -0.677 18.249 19.000 -0.124 0.000 0.814 51 A HN 0.829 nan 8.150 nan 0.000 0.444 52 A N -1.663 120.982 122.820 -0.292 0.000 2.168 52 A HA 0.386 4.711 4.320 0.010 0.000 0.215 52 A C 1.585 179.104 177.584 -0.109 0.000 1.152 52 A CA 1.330 53.141 52.037 -0.376 0.000 0.716 52 A CB -0.874 18.073 19.000 -0.089 0.000 0.794 52 A HN 2.124 nan 8.150 nan 0.000 0.465 53 A N -1.954 120.824 122.820 -0.070 0.000 2.925 53 A HA -0.143 4.182 4.320 0.010 0.000 0.265 53 A C 0.729 178.320 177.584 0.012 0.000 1.419 53 A CA 1.059 53.090 52.037 -0.009 0.000 0.807 53 A CB -2.375 16.639 19.000 0.023 0.000 1.043 53 A HN 0.699 nan 8.150 nan 0.000 0.600 54 L N -1.524 119.703 121.223 0.006 0.000 2.667 54 L HA 0.487 4.832 4.340 0.010 0.000 0.232 54 L C 1.758 178.616 176.870 -0.020 0.000 1.138 54 L CA 0.481 55.322 54.840 0.002 0.000 0.921 54 L CB -0.373 41.693 42.059 0.011 0.000 1.180 54 L HN 1.494 nan 8.230 nan 0.000 0.487 55 G N 1.615 110.407 108.800 -0.014 0.000 2.742 55 G HA2 -0.260 3.706 3.960 0.010 0.000 0.255 55 G HA3 -0.260 3.706 3.960 0.010 0.000 0.255 55 G C -0.767 174.123 174.900 -0.017 0.000 1.322 55 G CA 0.111 45.199 45.100 -0.020 0.000 0.967 55 G HN 0.432 nan 8.290 nan 0.000 0.556 56 D N -1.080 119.296 120.400 -0.039 0.000 2.626 56 D HA 0.520 5.165 4.640 0.010 0.000 0.278 56 D C 1.297 177.550 176.300 -0.079 0.000 1.211 56 D CA -0.167 53.815 54.000 -0.030 0.000 0.903 56 D CB 0.651 41.447 40.800 -0.007 0.000 1.408 56 D HN 0.996 nan 8.370 nan 0.000 0.454 57 I N 0.202 120.747 120.570 -0.042 0.000 2.423 57 I HA -0.117 4.059 4.170 0.010 0.000 0.254 57 I C 1.746 177.785 176.117 -0.131 0.000 1.151 57 I CA 1.963 63.239 61.300 -0.040 0.000 1.421 57 I CB -0.270 37.743 38.000 0.020 0.000 1.079 57 I HN 0.586 nan 8.210 nan 0.000 0.431 58 G N 0.440 109.183 108.800 -0.094 0.000 2.421 58 G HA2 -0.282 3.684 3.960 0.010 0.000 0.217 58 G HA3 -0.282 3.684 3.960 0.010 0.000 0.217 58 G C 1.637 176.468 174.900 -0.114 0.000 1.143 58 G CA 0.631 45.683 45.100 -0.080 0.000 0.784 58 G HN 0.256 nan 8.290 nan 0.000 0.541 59 K N -0.489 119.826 120.400 -0.142 0.000 2.217 59 K HA 0.147 4.473 4.320 0.010 0.000 0.202 59 K C 2.085 178.536 176.600 -0.248 0.000 1.051 59 K CA 0.561 56.762 56.287 -0.143 0.000 0.952 59 K CB -0.143 32.288 32.500 -0.115 0.000 0.736 59 K HN 0.251 nan 8.250 nan 0.000 0.453 60 L N -1.103 119.833 121.223 -0.478 0.000 2.298 60 L HA 0.207 4.552 4.340 0.010 0.000 0.209 60 L C -0.097 176.081 176.870 -1.153 0.000 1.084 60 L CA 0.806 55.087 54.840 -0.932 0.000 0.816 60 L CB 0.158 41.324 42.059 -1.488 0.000 0.967 60 L HN -0.033 nan 8.230 nan 0.000 0.460 61 F N -0.738 119.052 119.950 -0.266 0.000 2.710 61 F HA 0.434 4.967 4.527 0.009 0.000 0.345 61 F C -2.291 173.320 175.800 -0.315 0.000 1.362 61 F CA -3.062 54.505 58.000 -0.721 0.000 1.175 61 F CB -0.512 37.905 39.000 -0.972 0.000 1.561 61 F HN -0.228 nan 8.300 nan 0.000 0.593 62 P HA -0.056 nan 4.420 nan 0.000 0.265 62 P C 0.279 177.808 177.300 0.383 0.000 1.167 62 P CA 0.743 64.033 63.100 0.315 0.000 0.760 62 P CB 0.946 32.825 31.700 0.298 0.000 0.783 63 D N 0.374 120.844 120.400 0.117 0.000 2.117 63 D HA -0.161 4.485 4.640 0.010 0.000 0.198 63 D C 1.824 177.811 176.300 -0.522 0.000 0.982 63 D CA 1.962 55.881 54.000 -0.136 0.000 0.828 63 D CB -0.535 40.222 40.800 -0.071 0.000 0.967 63 D HN 0.476 nan 8.370 nan 0.000 0.464 64 T N -1.123 113.322 114.554 -0.182 0.000 2.708 64 T HA -0.208 4.148 4.350 0.010 0.000 0.266 64 T C 1.077 175.697 174.700 -0.134 0.000 1.037 64 T CA 0.884 62.892 62.100 -0.154 0.000 1.146 64 T CB -0.461 68.373 68.868 -0.055 0.000 0.865 64 T HN -0.020 nan 8.240 nan 0.000 0.435 65 D N 3.981 124.357 120.400 -0.040 0.000 2.426 65 D HA 0.040 4.686 4.640 0.010 0.000 0.261 65 D C -1.056 175.173 176.300 -0.118 0.000 1.245 65 D CA -1.702 52.202 54.000 -0.160 0.000 0.917 65 D CB 1.387 41.956 40.800 -0.386 0.000 1.123 65 D HN 0.180 nan 8.370 nan 0.000 0.508 66 P HA -0.190 nan 4.420 nan 0.000 0.219 66 P C 1.063 178.356 177.300 -0.012 0.000 1.146 66 P CA 0.956 64.094 63.100 0.063 0.000 0.808 66 P CB 0.175 31.870 31.700 -0.008 0.000 0.779 67 A N -0.215 122.457 122.820 -0.245 0.000 2.019 67 A HA -0.120 4.206 4.320 0.010 0.000 0.219 67 A C 1.848 179.375 177.584 -0.096 0.000 1.164 67 A CA 1.012 52.906 52.037 -0.239 0.000 0.644 67 A CB -1.796 16.986 19.000 -0.363 0.000 0.805 67 A HN 0.234 nan 8.150 nan 0.000 0.449 68 F N -0.073 119.917 119.950 0.067 0.000 2.769 68 F HA 0.131 4.663 4.527 0.009 0.000 0.304 68 F C 1.023 176.405 175.800 -0.695 0.000 1.158 68 F CA -0.106 57.835 58.000 -0.098 0.000 1.398 68 F CB 0.008 39.118 39.000 0.184 0.000 1.094 68 F HN 0.038 nan 8.300 nan 0.000 0.553 69 K N 0.841 120.987 120.400 -0.424 0.000 2.276 69 K HA 0.276 4.601 4.320 0.010 0.000 0.283 69 K C 1.233 177.709 176.600 -0.207 0.000 1.044 69 K CA 0.593 56.604 56.287 -0.460 0.000 0.944 69 K CB 0.926 33.400 32.500 -0.044 0.000 1.012 69 K HN 0.315 nan 8.250 nan 0.000 0.472 70 G N 2.330 111.029 108.800 -0.169 0.000 2.200 70 G HA2 -0.365 3.601 3.960 0.010 0.000 0.268 70 G HA3 -0.365 3.601 3.960 0.010 0.000 0.268 70 G C 0.251 175.103 174.900 -0.081 0.000 0.986 70 G CA 0.553 45.600 45.100 -0.089 0.000 0.677 70 G HN 0.928 nan 8.290 nan 0.000 0.532 71 A N 0.399 123.160 122.820 -0.099 0.000 2.566 71 A HA 0.365 4.691 4.320 0.010 0.000 0.245 71 A C 0.777 178.327 177.584 -0.056 0.000 1.056 71 A CA 0.691 52.694 52.037 -0.057 0.000 0.757 71 A CB 0.266 19.254 19.000 -0.020 0.000 0.979 71 A HN 0.553 nan 8.150 nan 0.000 0.508 72 D N 3.263 123.623 120.400 -0.066 0.000 2.349 72 D HA 0.039 4.685 4.640 0.010 0.000 0.266 72 D C 0.966 177.214 176.300 -0.086 0.000 1.293 72 D CA 0.402 54.353 54.000 -0.082 0.000 0.926 72 D CB 0.495 41.239 40.800 -0.094 0.000 1.090 72 D HN 0.441 nan 8.370 nan 0.000 0.502 73 S N 3.893 119.562 115.700 -0.052 0.000 2.420 73 S HA -0.189 4.286 4.470 0.010 0.000 0.237 73 S C 1.804 176.366 174.600 -0.064 0.000 1.023 73 S CA 0.890 59.085 58.200 -0.009 0.000 0.991 73 S CB 0.078 63.319 63.200 0.068 0.000 0.792 73 S HN 0.583 nan 8.310 nan 0.000 0.488 74 R N 0.961 121.401 120.500 -0.099 0.000 2.120 74 R HA -0.053 4.293 4.340 0.010 0.000 0.234 74 R C 2.222 178.456 176.300 -0.109 0.000 1.123 74 R CA 1.126 57.160 56.100 -0.110 0.000 0.975 74 R CB -0.233 29.968 30.300 -0.166 0.000 0.866 74 R HN 0.552 nan 8.270 nan 0.000 0.446 75 E N 1.011 121.133 120.200 -0.131 0.000 2.017 75 E HA -0.178 4.178 4.350 0.010 0.000 0.193 75 E C 2.178 178.640 176.600 -0.230 0.000 0.997 75 E CA 1.036 57.349 56.400 -0.145 0.000 0.804 75 E CB -0.232 29.384 29.700 -0.140 0.000 0.757 75 E HN 0.283 nan 8.360 nan 0.000 0.448 76 L N 0.805 121.819 121.223 -0.349 0.000 2.051 76 L HA -0.251 4.095 4.340 0.010 0.000 0.214 76 L C 2.746 179.430 176.870 -0.310 0.000 1.076 76 L CA 0.822 55.276 54.840 -0.644 0.000 0.758 76 L CB -0.580 41.127 42.059 -0.586 0.000 0.890 76 L HN 0.179 nan 8.230 nan 0.000 0.433 77 L N 0.109 121.263 121.223 -0.115 0.000 1.994 77 L HA -0.214 4.132 4.340 0.010 0.000 0.208 77 L C 2.744 179.661 176.870 0.078 0.000 1.071 77 L CA 1.750 56.593 54.840 0.006 0.000 0.745 77 L CB -0.531 41.523 42.059 -0.008 0.000 0.892 77 L HN 0.076 nan 8.230 nan 0.000 0.431 78 R N -0.634 119.891 120.500 0.042 0.000 2.105 78 R HA -0.224 4.122 4.340 0.010 0.000 0.239 78 R C 2.213 178.606 176.300 0.155 0.000 1.135 78 R CA 1.543 57.720 56.100 0.128 0.000 0.967 78 R CB -0.396 29.939 30.300 0.059 0.000 0.861 78 R HN 0.487 nan 8.270 nan 0.000 0.442 79 E N 0.925 121.157 120.200 0.053 0.000 2.028 79 E HA -0.093 4.263 4.350 0.010 0.000 0.190 79 E C 1.897 178.614 176.600 0.195 0.000 0.984 79 E CA 1.503 57.952 56.400 0.082 0.000 0.800 79 E CB -0.220 29.470 29.700 -0.017 0.000 0.758 79 E HN 0.269 nan 8.360 nan 0.000 0.448 80 A N 1.074 124.055 122.820 0.267 0.000 1.978 80 A HA -0.198 4.128 4.320 0.010 0.000 0.220 80 A C 2.238 179.991 177.584 0.282 0.000 1.170 80 A CA 1.499 53.727 52.037 0.319 0.000 0.636 80 A CB -1.375 17.830 19.000 0.342 0.000 0.810 80 A HN 0.718 nan 8.150 nan 0.000 0.448 81 W N 0.535 121.876 121.300 0.068 0.000 2.381 81 W HA -0.159 4.507 4.660 0.010 0.000 0.301 81 W C 2.379 178.933 176.519 0.058 0.000 1.205 81 W CA 1.330 58.706 57.345 0.052 0.000 1.285 81 W CB -0.173 29.305 29.460 0.031 0.000 1.133 81 W HN 0.417 nan 8.180 nan 0.000 0.521 82 R N 0.804 121.289 120.500 -0.025 0.000 2.088 82 R HA -0.209 4.137 4.340 0.010 0.000 0.232 82 R C 2.446 178.649 176.300 -0.162 0.000 1.136 82 R CA 2.274 58.285 56.100 -0.149 0.000 0.926 82 R CB -0.643 29.646 30.300 -0.018 0.000 0.837 82 R HN 0.101 nan 8.270 nan 0.000 0.429 83 R N 0.161 120.638 120.500 -0.039 0.000 2.117 83 R HA -0.159 4.187 4.340 0.010 0.000 0.243 83 R C 2.389 178.658 176.300 -0.052 0.000 1.143 83 R CA 1.889 57.976 56.100 -0.022 0.000 0.968 83 R CB -0.525 29.799 30.300 0.039 0.000 0.863 83 R HN 0.383 nan 8.270 nan 0.000 0.444 84 I N 0.952 121.476 120.570 -0.077 0.000 2.179 84 I HA -0.290 3.886 4.170 0.010 0.000 0.242 84 I C 2.445 178.453 176.117 -0.182 0.000 1.088 84 I CA 1.447 62.713 61.300 -0.056 0.000 1.357 84 I CB -0.307 37.684 38.000 -0.015 0.000 1.051 84 I HN 0.237 nan 8.210 nan 0.000 0.409 85 Q N 0.504 120.006 119.800 -0.497 0.000 2.170 85 Q HA -0.173 4.173 4.340 0.010 0.000 0.203 85 Q C 2.449 178.302 176.000 -0.246 0.000 0.976 85 Q CA 1.565 57.088 55.803 -0.467 0.000 0.858 85 Q CB -0.236 28.135 28.738 -0.612 0.000 0.907 85 Q HN 0.581 nan 8.270 nan 0.000 0.433 86 A N 1.509 124.215 122.820 -0.189 0.000 1.902 86 A HA -0.185 4.140 4.320 0.010 0.000 0.217 86 A C 1.911 179.420 177.584 -0.126 0.000 1.181 86 A CA 1.237 53.198 52.037 -0.127 0.000 0.623 86 A CB -0.353 18.596 19.000 -0.086 0.000 0.818 86 A HN 0.133 nan 8.150 nan 0.000 0.443 87 K N -0.815 119.522 120.400 -0.105 0.000 2.574 87 K HA 0.048 4.374 4.320 0.010 0.000 0.193 87 K C 0.851 177.221 176.600 -0.383 0.000 1.035 87 K CA 0.622 56.824 56.287 -0.141 0.000 0.982 87 K CB -0.540 31.989 32.500 0.047 0.000 0.795 87 K HN 0.740 nan 8.250 nan 0.000 0.491 88 G N 0.238 108.854 108.800 -0.308 0.000 2.137 88 G HA2 -0.272 3.694 3.960 0.010 0.000 0.237 88 G HA3 -0.272 3.694 3.960 0.010 0.000 0.237 88 G C -0.452 174.218 174.900 -0.385 0.000 1.002 88 G CA 0.072 44.969 45.100 -0.338 0.000 0.702 88 G HN 0.317 nan 8.290 nan 0.000 0.515 89 Y N 0.183 120.423 120.300 -0.101 0.000 2.534 89 Y HA 0.710 5.266 4.550 0.010 0.000 0.329 89 Y C 0.993 176.857 175.900 -0.061 0.000 1.154 89 Y CA 0.011 58.080 58.100 -0.052 0.000 1.192 89 Y CB 2.084 40.536 38.460 -0.014 0.000 1.275 89 Y HN 0.349 nan 8.280 nan 0.000 0.491 90 T N -0.653 114.055 114.554 0.256 0.000 2.933 90 T HA 0.395 4.751 4.350 0.010 0.000 0.305 90 T C -1.232 173.696 174.700 0.381 0.000 1.092 90 T CA -0.953 61.319 62.100 0.287 0.000 1.008 90 T CB 1.352 70.322 68.868 0.170 0.000 1.102 90 T HN 0.468 nan 8.240 nan 0.000 0.469 91 L N 3.178 124.704 121.223 0.504 0.000 2.584 91 L HA 0.442 4.788 4.340 0.010 0.000 0.272 91 L C 1.317 178.237 176.870 0.083 0.000 1.195 91 L CA 1.042 56.011 54.840 0.215 0.000 0.920 91 L CB 0.110 42.134 42.059 -0.058 0.000 1.173 91 L HN 1.038 nan 8.230 nan 0.000 0.489 92 G N 4.218 113.054 108.800 0.059 0.000 2.439 92 G HA2 0.044 4.010 3.960 0.010 0.000 0.212 92 G HA3 0.044 4.010 3.960 0.010 0.000 0.212 92 G C -0.013 174.881 174.900 -0.011 0.000 1.199 92 G CA 0.655 45.773 45.100 0.030 0.000 0.807 92 G HN 0.902 nan 8.290 nan 0.000 0.537 93 N N -2.765 115.918 118.700 -0.027 0.000 4.310 93 N HA 0.347 5.093 4.740 0.010 0.000 0.212 93 N C -1.295 174.181 175.510 -0.056 0.000 1.277 93 N CA -0.501 52.519 53.050 -0.052 0.000 0.854 93 N CB 1.539 40.007 38.487 -0.032 0.000 1.480 93 N HN 0.559 nan 8.380 nan 0.000 0.489 94 V N -2.600 117.272 119.914 -0.069 0.000 2.962 94 V HA 0.820 4.946 4.120 0.010 0.000 0.313 94 V C -1.473 174.591 176.094 -0.049 0.000 1.099 94 V CA -0.487 61.773 62.300 -0.066 0.000 0.971 94 V CB 1.939 33.703 31.823 -0.098 0.000 1.028 94 V HN 0.901 nan 8.190 nan 0.000 0.430 95 D N 1.631 122.008 120.400 -0.039 0.000 2.863 95 D HA 0.646 5.292 4.640 0.010 0.000 0.245 95 D C -1.328 174.952 176.300 -0.034 0.000 1.211 95 D CA -0.134 53.848 54.000 -0.029 0.000 0.888 95 D CB 2.235 43.026 40.800 -0.015 0.000 1.483 95 D HN 0.601 nan 8.370 nan 0.000 0.533 96 V N 2.819 122.712 119.914 -0.035 0.000 2.555 96 V HA 0.584 4.710 4.120 0.010 0.000 0.302 96 V C 0.130 176.206 176.094 -0.030 0.000 1.038 96 V CA -0.565 61.712 62.300 -0.040 0.000 0.887 96 V CB 2.034 33.830 31.823 -0.045 0.000 0.991 96 V HN 0.614 nan 8.190 nan 0.000 0.434 97 T N 5.771 120.308 114.554 -0.029 0.000 2.809 97 T HA 0.609 4.965 4.350 0.010 0.000 0.284 97 T C -0.314 174.365 174.700 -0.034 0.000 0.992 97 T CA -0.140 61.948 62.100 -0.020 0.000 0.957 97 T CB 0.857 69.725 68.868 0.001 0.000 0.942 97 T HN 0.393 nan 8.240 nan 0.000 0.439 98 I N 4.056 124.602 120.570 -0.040 0.000 2.315 98 I HA 0.394 4.570 4.170 0.010 0.000 0.291 98 I C -0.128 175.956 176.117 -0.055 0.000 1.006 98 I CA -0.590 60.675 61.300 -0.059 0.000 1.265 98 I CB 0.979 38.945 38.000 -0.056 0.000 1.387 98 I HN 0.506 nan 8.210 nan 0.000 0.475 99 I N 6.914 127.440 120.570 -0.072 0.000 2.347 99 I HA 0.556 4.732 4.170 0.010 0.000 0.283 99 I C 0.091 176.142 176.117 -0.109 0.000 1.058 99 I CA -0.026 61.230 61.300 -0.075 0.000 1.202 99 I CB 0.689 38.651 38.000 -0.064 0.000 1.386 99 I HN 0.630 nan 8.210 nan 0.000 0.475 100 A N 4.302 127.071 122.820 -0.085 0.000 2.520 100 A HA 0.508 4.834 4.320 0.010 0.000 0.298 100 A C 0.064 177.624 177.584 -0.039 0.000 1.051 100 A CA -0.502 51.487 52.037 -0.081 0.000 0.690 100 A CB 2.040 20.989 19.000 -0.084 0.000 1.281 100 A HN 0.525 nan 8.150 nan 0.000 0.402 101 Q N 0.603 120.400 119.800 -0.006 0.000 2.212 101 Q HA 0.494 4.839 4.340 0.010 0.000 0.199 101 Q C 0.347 176.375 176.000 0.045 0.000 0.950 101 Q CA 1.795 57.614 55.803 0.026 0.000 0.863 101 Q CB 0.274 29.047 28.738 0.059 0.000 0.944 101 Q HN 1.560 nan 8.270 nan 0.000 0.465 102 A N -0.267 122.579 122.820 0.043 0.000 2.597 102 A HA 0.583 4.908 4.320 0.010 0.000 0.292 102 A C -2.836 174.584 177.584 -0.273 0.000 1.057 102 A CA -1.211 50.821 52.037 -0.010 0.000 0.674 102 A CB 0.802 19.893 19.000 0.152 0.000 1.278 102 A HN 0.073 nan 8.150 nan 0.000 0.416 103 P HA 0.301 nan 4.420 nan 0.000 0.279 103 P C -0.694 176.602 177.300 -0.006 0.000 1.282 103 P CA -0.345 62.688 63.100 -0.113 0.000 0.788 103 P CB 0.538 32.197 31.700 -0.069 0.000 1.139 104 K N 1.049 121.490 120.400 0.068 0.000 2.245 104 K HA 0.070 4.395 4.320 0.010 0.000 0.281 104 K C 1.428 178.108 176.600 0.133 0.000 1.079 104 K CA 0.263 56.595 56.287 0.075 0.000 1.000 104 K CB -0.690 31.851 32.500 0.068 0.000 1.038 104 K HN 0.224 nan 8.250 nan 0.000 0.430 105 M N 3.369 123.023 119.600 0.090 0.000 2.175 105 M HA -0.139 4.347 4.480 0.010 0.000 0.264 105 M C 1.519 177.893 176.300 0.122 0.000 1.063 105 M CA 0.927 56.303 55.300 0.127 0.000 1.119 105 M CB -1.076 31.547 32.600 0.038 0.000 1.377 105 M HN 0.647 nan 8.290 nan 0.000 0.415 106 L N 2.117 123.364 121.223 0.039 0.000 2.026 106 L HA -0.213 4.133 4.340 0.010 0.000 0.231 106 L C -0.576 176.251 176.870 -0.072 0.000 1.095 106 L CA 2.793 57.625 54.840 -0.013 0.000 0.810 106 L CB -2.083 39.962 42.059 -0.023 0.000 0.909 106 L HN 0.161 nan 8.230 nan 0.000 0.444 107 P HA -0.178 nan 4.420 nan 0.000 0.222 107 P C 0.975 178.051 177.300 -0.374 0.000 1.147 107 P CA 1.762 64.682 63.100 -0.300 0.000 0.790 107 P CB -0.402 31.049 31.700 -0.415 0.000 0.780 108 H N -0.839 118.208 119.070 -0.039 0.000 2.544 108 H HA 0.183 4.744 4.556 0.010 0.000 0.269 108 H C 2.274 177.561 175.328 -0.068 0.000 0.970 108 H CA 0.179 56.196 56.048 -0.052 0.000 1.219 108 H CB -0.200 29.542 29.762 -0.035 0.000 1.421 108 H HN 0.167 nan 8.280 nan 0.000 0.555 109 I N 1.466 122.053 120.570 0.028 0.000 2.145 109 I HA -0.236 3.940 4.170 0.010 0.000 0.244 109 I C -0.540 175.551 176.117 -0.043 0.000 1.075 109 I CA 1.497 62.794 61.300 -0.005 0.000 1.332 109 I CB -1.463 36.530 38.000 -0.013 0.000 1.033 109 I HN 0.200 nan 8.210 nan 0.000 0.410 110 P HA -0.202 nan 4.420 nan 0.000 0.215 110 P C 1.568 178.789 177.300 -0.132 0.000 1.153 110 P CA 1.282 64.332 63.100 -0.083 0.000 0.853 110 P CB -0.009 31.641 31.700 -0.082 0.000 0.788 111 Q N -0.671 119.026 119.800 -0.173 0.000 2.124 111 Q HA -0.130 4.216 4.340 0.010 0.000 0.202 111 Q C 2.083 177.826 176.000 -0.428 0.000 0.977 111 Q CA 1.794 57.389 55.803 -0.347 0.000 0.850 111 Q CB -0.976 27.562 28.738 -0.333 0.000 0.901 111 Q HN 0.178 nan 8.270 nan 0.000 0.429 112 M N -0.616 118.874 119.600 -0.183 0.000 2.086 112 M HA -0.175 4.311 4.480 0.010 0.000 0.261 112 M C 2.131 178.414 176.300 -0.028 0.000 1.067 112 M CA 1.790 57.062 55.300 -0.046 0.000 1.116 112 M CB -0.226 32.377 32.600 0.005 0.000 1.348 112 M HN 0.155 nan 8.290 nan 0.000 0.407 113 R N -0.429 120.037 120.500 -0.056 0.000 2.127 113 R HA -0.108 4.238 4.340 0.010 0.000 0.238 113 R C 2.084 178.364 176.300 -0.033 0.000 1.134 113 R CA 1.159 57.236 56.100 -0.038 0.000 0.975 113 R CB -0.641 29.635 30.300 -0.041 0.000 0.865 113 R HN 0.257 nan 8.270 nan 0.000 0.447 114 V N 0.465 120.326 119.914 -0.089 0.000 2.307 114 V HA -0.214 3.912 4.120 0.010 0.000 0.245 114 V C 2.010 178.148 176.094 0.073 0.000 1.045 114 V CA 1.739 63.999 62.300 -0.067 0.000 1.024 114 V CB -0.502 31.211 31.823 -0.182 0.000 0.651 114 V HN 0.257 nan 8.190 nan 0.000 0.449 115 F N -0.402 119.535 119.950 -0.022 0.000 2.134 115 F HA -0.174 4.358 4.527 0.009 0.000 0.299 115 F C 2.289 178.061 175.800 -0.047 0.000 1.097 115 F CA 1.360 59.343 58.000 -0.029 0.000 1.264 115 F CB -0.194 38.789 39.000 -0.029 0.000 1.001 115 F HN 0.121 nan 8.300 nan 0.000 0.479 116 I N -0.018 120.641 120.570 0.149 0.000 2.252 116 I HA -0.248 3.928 4.170 0.010 0.000 0.245 116 I C 2.655 178.747 176.117 -0.042 0.000 1.102 116 I CA 1.052 62.363 61.300 0.018 0.000 1.385 116 I CB -0.635 37.355 38.000 -0.015 0.000 1.064 116 I HN 0.038 nan 8.210 nan 0.000 0.414 117 A N 0.275 123.085 122.820 -0.017 0.000 2.015 117 A HA -0.173 4.153 4.320 0.010 0.000 0.219 117 A C 2.199 179.776 177.584 -0.012 0.000 1.163 117 A CA 1.350 53.365 52.037 -0.037 0.000 0.646 117 A CB -0.425 18.573 19.000 -0.002 0.000 0.806 117 A HN 0.420 nan 8.150 nan 0.000 0.448 118 E N 0.028 120.249 120.200 0.035 0.000 2.006 118 E HA -0.178 4.178 4.350 0.010 0.000 0.192 118 E C 1.525 178.139 176.600 0.024 0.000 0.993 118 E CA 1.166 57.598 56.400 0.054 0.000 0.808 118 E CB -0.285 29.475 29.700 0.100 0.000 0.764 118 E HN 0.486 nan 8.360 nan 0.000 0.449 119 D N 0.874 121.275 120.400 0.003 0.000 2.149 119 D HA -0.191 4.455 4.640 0.010 0.000 0.194 119 D C 2.005 178.260 176.300 -0.076 0.000 1.001 119 D CA 1.123 55.111 54.000 -0.020 0.000 0.849 119 D CB -0.251 40.521 40.800 -0.047 0.000 0.939 119 D HN 0.166 nan 8.370 nan 0.000 0.449 120 L N -0.944 120.127 121.223 -0.255 0.000 2.341 120 L HA 0.136 4.482 4.340 0.010 0.000 0.214 120 L C 1.364 178.125 176.870 -0.183 0.000 1.115 120 L CA 0.493 54.949 54.840 -0.639 0.000 0.820 120 L CB -0.322 41.286 42.059 -0.751 0.000 0.944 120 L HN 0.131 nan 8.230 nan 0.000 0.452 121 G N 0.750 109.534 108.800 -0.027 0.000 2.256 121 G HA2 -0.258 3.708 3.960 0.010 0.000 0.272 121 G HA3 -0.258 3.708 3.960 0.010 0.000 0.272 121 G C 0.117 175.040 174.900 0.039 0.000 1.076 121 G CA 0.159 45.305 45.100 0.077 0.000 0.882 121 G HN 0.481 nan 8.290 nan 0.000 0.497 122 C N -2.020 117.256 119.300 -0.040 0.000 3.205 122 C HA 0.997 5.463 4.460 0.010 0.000 0.372 122 C C 0.410 175.385 174.990 -0.024 0.000 1.892 122 C CA -1.502 57.427 59.018 -0.148 0.000 1.516 122 C CB 1.223 28.838 27.740 -0.208 0.000 2.371 122 C HN 0.530 nan 8.230 nan 0.000 0.468 123 H N -0.298 118.767 119.070 -0.007 0.000 2.525 123 H HA 0.438 5.000 4.556 0.010 0.000 0.340 123 H C 0.888 176.204 175.328 -0.020 0.000 1.168 123 H CA -1.218 54.826 56.048 -0.008 0.000 1.247 123 H CB 0.872 30.633 29.762 -0.001 0.000 1.568 123 H HN 0.628 nan 8.280 nan 0.000 0.536 124 M N 0.272 119.937 119.600 0.108 0.000 2.195 124 M HA -0.181 4.305 4.480 0.010 0.000 0.260 124 M C 1.250 177.568 176.300 0.030 0.000 1.066 124 M CA 1.398 56.720 55.300 0.037 0.000 1.089 124 M CB -0.074 32.536 32.600 0.018 0.000 1.377 124 M HN 0.542 nan 8.290 nan 0.000 0.411 125 D N 0.389 120.830 120.400 0.068 0.000 2.384 125 D HA -0.131 4.515 4.640 0.010 0.000 0.222 125 D C 0.581 176.890 176.300 0.016 0.000 0.976 125 D CA 0.960 54.988 54.000 0.048 0.000 0.915 125 D CB -0.041 40.807 40.800 0.080 0.000 0.896 125 D HN 0.386 nan 8.370 nan 0.000 0.523 126 D N -0.596 119.797 120.400 -0.011 0.000 2.433 126 D HA 0.074 4.719 4.640 0.010 0.000 0.211 126 D C -0.131 176.131 176.300 -0.064 0.000 1.114 126 D CA 0.036 54.004 54.000 -0.052 0.000 0.837 126 D CB 1.641 42.377 40.800 -0.107 0.000 0.984 126 D HN -0.010 nan 8.370 nan 0.000 0.505 127 V N 1.678 121.562 119.914 -0.049 0.000 2.443 127 V HA 0.321 4.447 4.120 0.010 0.000 0.293 127 V C -0.599 175.473 176.094 -0.037 0.000 1.021 127 V CA -0.841 61.425 62.300 -0.056 0.000 0.848 127 V CB 1.935 33.722 31.823 -0.061 0.000 0.998 127 V HN -0.059 nan 8.190 nan 0.000 0.424 128 N N 3.909 122.587 118.700 -0.036 0.000 2.296 128 N HA 0.729 5.475 4.740 0.010 0.000 0.294 128 N C -1.363 174.130 175.510 -0.028 0.000 1.033 128 N CA -0.272 52.762 53.050 -0.027 0.000 0.839 128 N CB 2.190 40.665 38.487 -0.020 0.000 1.395 128 N HN 0.342 nan 8.380 nan 0.000 0.479 129 V N 2.684 122.583 119.914 -0.025 0.000 2.914 129 V HA 0.665 4.791 4.120 0.010 0.000 0.314 129 V C -0.495 175.588 176.094 -0.019 0.000 1.084 129 V CA -0.694 61.592 62.300 -0.024 0.000 0.963 129 V CB 1.990 33.800 31.823 -0.022 0.000 1.025 129 V HN 0.867 nan 8.190 nan 0.000 0.432 130 K N 2.329 122.718 120.400 -0.018 0.000 2.548 130 K HA 0.967 5.293 4.320 0.010 0.000 0.282 130 K C -1.249 175.341 176.600 -0.016 0.000 1.006 130 K CA -0.821 55.458 56.287 -0.015 0.000 0.892 130 K CB 2.500 34.993 32.500 -0.012 0.000 1.499 130 K HN 0.888 nan 8.250 nan 0.000 0.433 131 A N 0.304 123.116 122.820 -0.013 0.000 2.515 131 A HA 0.849 5.175 4.320 0.010 0.000 0.296 131 A C -1.233 176.342 177.584 -0.014 0.000 1.094 131 A CA -0.591 51.437 52.037 -0.016 0.000 0.718 131 A CB 2.243 21.235 19.000 -0.012 0.000 1.307 131 A HN 0.724 nan 8.150 nan 0.000 0.408 132 T N -0.209 114.333 114.554 -0.020 0.000 2.886 132 T HA 0.621 4.977 4.350 0.010 0.000 0.330 132 T C -0.408 174.276 174.700 -0.027 0.000 1.488 132 T CA 0.315 62.404 62.100 -0.018 0.000 1.054 132 T CB 1.280 70.140 68.868 -0.014 0.000 1.348 132 T HN 1.710 nan 8.240 nan 0.000 0.489 133 T N -0.305 114.235 114.554 -0.023 0.000 2.936 133 T HA 0.570 4.925 4.350 0.010 0.000 0.282 133 T C 0.999 175.678 174.700 -0.035 0.000 1.003 133 T CA 0.013 62.095 62.100 -0.030 0.000 1.005 133 T CB 1.174 70.035 68.868 -0.013 0.000 1.097 133 T HN 0.715 nan 8.240 nan 0.000 0.532 134 T N -1.578 112.947 114.554 -0.049 0.000 3.214 134 T HA 0.290 4.646 4.350 0.010 0.000 0.264 134 T C -0.007 174.676 174.700 -0.028 0.000 1.012 134 T CA -0.603 61.468 62.100 -0.048 0.000 0.901 134 T CB -0.792 68.024 68.868 -0.086 0.000 1.070 134 T HN 0.836 nan 8.240 nan 0.000 0.561 135 E N 2.253 122.443 120.200 -0.016 0.000 2.240 135 E HA -0.213 4.142 4.350 0.010 0.000 0.194 135 E C 0.077 176.676 176.600 -0.000 0.000 1.385 135 E CA 0.151 56.548 56.400 -0.005 0.000 0.686 135 E CB -0.997 28.701 29.700 -0.003 0.000 1.125 135 E HN 0.410 nan 8.360 nan 0.000 0.359 136 K N -2.311 118.091 120.400 0.004 0.000 3.445 136 K HA -0.235 4.090 4.320 0.010 0.000 0.316 136 K C 0.561 177.168 176.600 0.011 0.000 1.278 136 K CA 1.471 57.767 56.287 0.014 0.000 0.976 136 K CB -1.184 31.328 32.500 0.019 0.000 1.238 136 K HN 0.471 nan 8.250 nan 0.000 0.430 137 L N 0.629 121.851 121.223 -0.002 0.000 2.375 137 L HA 0.437 4.783 4.340 0.010 0.000 0.271 137 L C 1.285 178.142 176.870 -0.021 0.000 1.107 137 L CA 0.684 55.523 54.840 -0.001 0.000 0.806 137 L CB 1.252 43.308 42.059 -0.004 0.000 1.146 137 L HN 0.424 nan 8.230 nan 0.000 0.447 138 G N 1.546 110.350 108.800 0.006 0.000 2.860 138 G HA2 -0.324 3.642 3.960 0.010 0.000 0.553 138 G HA3 -0.324 3.642 3.960 0.010 0.000 0.553 138 G C 0.054 174.970 174.900 0.025 0.000 1.439 138 G CA 0.187 45.289 45.100 0.003 0.000 0.879 138 G HN 0.840 nan 8.290 nan 0.000 0.545 139 F N -0.391 119.587 119.950 0.045 0.000 2.202 139 F HA -0.020 4.512 4.527 0.007 0.000 0.301 139 F C 2.635 178.467 175.800 0.053 0.000 1.082 139 F CA 2.350 60.380 58.000 0.050 0.000 1.313 139 F CB -1.320 37.704 39.000 0.039 0.000 1.024 139 F HN 0.829 nan 8.300 nan 0.000 0.495 140 T N -1.789 112.338 114.554 -0.711 0.000 2.737 140 T HA 0.013 4.369 4.350 0.010 0.000 0.265 140 T C 2.284 176.909 174.700 -0.126 0.000 1.038 140 T CA 1.042 62.860 62.100 -0.469 0.000 1.144 140 T CB -1.534 66.970 68.868 -0.606 0.000 0.866 140 T HN 0.399 nan 8.240 nan 0.000 0.434 141 G N 1.026 109.760 108.800 -0.111 0.000 2.448 141 G HA2 -0.122 3.844 3.960 0.010 0.000 0.219 141 G HA3 -0.122 3.844 3.960 0.010 0.000 0.219 141 G C 1.833 176.759 174.900 0.044 0.000 1.127 141 G CA 0.053 45.142 45.100 -0.019 0.000 0.766 141 G HN 0.485 nan 8.290 nan 0.000 0.552 142 R N -0.273 120.271 120.500 0.074 0.000 2.275 142 R HA 0.163 4.509 4.340 0.010 0.000 0.199 142 R C 1.748 178.145 176.300 0.162 0.000 0.989 142 R CA 0.526 56.693 56.100 0.112 0.000 1.016 142 R CB 0.133 30.510 30.300 0.127 0.000 0.918 142 R HN 0.385 nan 8.270 nan 0.000 0.473 143 G N 1.395 110.321 108.800 0.209 0.000 2.136 143 G HA2 -0.275 3.691 3.960 0.010 0.000 0.242 143 G HA3 -0.275 3.691 3.960 0.010 0.000 0.242 143 G C 0.512 175.706 174.900 0.491 0.000 0.989 143 G CA 0.358 45.670 45.100 0.354 0.000 0.682 143 G HN 0.423 nan 8.290 nan 0.000 0.522 144 E N -0.301 120.127 120.200 0.381 0.000 2.216 144 E HA 0.330 4.686 4.350 0.010 0.000 0.192 144 E C 1.495 178.298 176.600 0.338 0.000 0.988 144 E CA 0.780 57.402 56.400 0.371 0.000 0.834 144 E CB 0.295 30.186 29.700 0.317 0.000 0.772 144 E HN 0.962 nan 8.360 nan 0.000 0.479 145 G N 0.208 109.162 108.800 0.257 0.000 2.430 145 G HA2 0.473 4.439 3.960 0.010 0.000 0.300 145 G HA3 0.473 4.439 3.960 0.010 0.000 0.300 145 G C -1.608 173.158 174.900 -0.223 0.000 1.330 145 G CA -0.931 44.075 45.100 -0.158 0.000 0.813 145 G HN -0.027 nan 8.290 nan 0.000 0.487 146 I N 0.479 120.874 120.570 -0.292 0.000 2.530 146 I HA 0.692 4.868 4.170 0.010 0.000 0.297 146 I C 0.406 176.471 176.117 -0.087 0.000 1.011 146 I CA -0.933 60.234 61.300 -0.222 0.000 1.107 146 I CB 2.057 39.890 38.000 -0.278 0.000 1.285 146 I HN 0.792 nan 8.210 nan 0.000 0.436 147 A N 4.095 126.835 122.820 -0.134 0.000 2.386 147 A HA 0.857 5.182 4.320 0.010 0.000 0.308 147 A C -1.352 176.090 177.584 -0.237 0.000 1.128 147 A CA -0.513 51.409 52.037 -0.191 0.000 0.789 147 A CB 1.974 20.919 19.000 -0.093 0.000 1.325 147 A HN 0.831 nan 8.150 nan 0.000 0.437 148 C N 0.345 119.423 119.300 -0.371 0.000 3.046 148 C HA 0.633 5.099 4.460 0.010 0.000 0.388 148 C C -1.071 173.788 174.990 -0.219 0.000 1.041 148 C CA -0.366 58.517 59.018 -0.225 0.000 1.241 148 C CB 0.394 28.024 27.740 -0.183 0.000 1.638 148 C HN 0.965 nan 8.230 nan 0.000 0.539 149 E N 2.166 122.334 120.200 -0.054 0.000 2.249 149 E HA 0.839 5.195 4.350 0.010 0.000 0.263 149 E C -0.571 175.982 176.600 -0.077 0.000 0.950 149 E CA -0.586 55.815 56.400 0.002 0.000 0.827 149 E CB 2.202 31.980 29.700 0.130 0.000 1.220 149 E HN 1.021 nan 8.360 nan 0.000 0.411 150 A N 0.644 123.369 122.820 -0.160 0.000 2.594 150 A HA 0.551 4.877 4.320 0.010 0.000 0.296 150 A C -1.201 176.298 177.584 -0.143 0.000 1.061 150 A CA -0.690 51.276 52.037 -0.119 0.000 0.689 150 A CB 1.088 20.030 19.000 -0.096 0.000 1.280 150 A HN 0.355 nan 8.150 nan 0.000 0.406 151 V N -1.783 118.096 119.914 -0.059 0.000 3.001 151 V HA 1.060 5.186 4.120 0.010 0.000 0.314 151 V C -0.051 176.032 176.094 -0.018 0.000 1.099 151 V CA -0.354 61.937 62.300 -0.015 0.000 0.989 151 V CB 1.288 33.131 31.823 0.034 0.000 1.040 151 V HN 2.548 nan 8.190 nan 0.000 0.434 152 A N 2.524 125.341 122.820 -0.005 0.000 2.594 152 A HA 0.869 5.195 4.320 0.010 0.000 0.295 152 A C -1.618 175.964 177.584 -0.003 0.000 1.071 152 A CA -0.604 51.425 52.037 -0.015 0.000 0.685 152 A CB 1.946 20.931 19.000 -0.024 0.000 1.285 152 A HN 1.353 nan 8.150 nan 0.000 0.405 153 L N 2.136 123.357 121.223 -0.003 0.000 2.356 153 L HA 0.692 5.038 4.340 0.010 0.000 0.277 153 L C -1.339 175.547 176.870 0.027 0.000 0.996 153 L CA -0.620 54.225 54.840 0.009 0.000 0.822 153 L CB 1.289 43.355 42.059 0.012 0.000 1.256 153 L HN 0.754 nan 8.230 nan 0.000 0.413 154 L N 4.706 125.946 121.223 0.028 0.000 2.304 154 L HA 0.629 4.975 4.340 0.010 0.000 0.268 154 L C -0.430 176.509 176.870 0.115 0.000 1.010 154 L CA -0.766 54.122 54.840 0.081 0.000 0.813 154 L CB 2.238 44.287 42.059 -0.017 0.000 1.315 154 L HN 0.550 nan 8.230 nan 0.000 0.445 155 I N 0.000 120.689 120.570 0.198 0.000 2.984 155 I HA 0.000 4.176 4.170 0.010 0.000 0.288 155 I CA 0.000 61.412 61.300 0.186 0.000 1.566 155 I CB 0.000 38.076 38.000 0.126 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494