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 1u3l_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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 R N 1.684 122.249 120.500 0.107 0.000 2.686 2 R HA 0.787 5.132 4.340 0.009 0.000 0.283 2 R C -1.057 175.272 176.300 0.048 0.000 0.978 2 R CA -0.812 55.337 56.100 0.080 0.000 0.897 2 R CB 3.417 33.775 30.300 0.097 0.000 1.192 2 R HN 0.764 nan 8.270 nan 0.000 0.457 3 I N 1.018 121.610 120.570 0.038 0.000 2.525 3 I HA 0.661 4.836 4.170 0.009 0.000 0.301 3 I C -0.398 175.739 176.117 0.033 0.000 0.992 3 I CA -0.231 61.091 61.300 0.037 0.000 1.162 3 I CB 1.752 39.776 38.000 0.040 0.000 1.332 3 I HN 0.754 nan 8.210 nan 0.000 0.458 4 G N 4.821 113.648 108.800 0.046 0.000 2.660 4 G HA2 0.412 4.378 3.960 0.009 0.000 0.294 4 G HA3 0.412 4.378 3.960 0.009 0.000 0.294 4 G C -2.072 172.897 174.900 0.115 0.000 1.369 4 G CA -0.306 44.829 45.100 0.057 0.000 0.912 4 G HN 0.717 nan 8.290 nan 0.000 0.479 5 H N -0.506 118.577 119.070 0.022 0.000 2.865 5 H HA 0.669 5.230 4.556 0.009 0.000 0.362 5 H C -0.865 174.499 175.328 0.060 0.000 1.114 5 H CA -0.248 55.823 56.048 0.039 0.000 1.208 5 H CB 1.999 31.783 29.762 0.035 0.000 1.727 5 H HN 0.921 nan 8.280 nan 0.000 0.534 6 G N 2.848 111.291 108.800 -0.595 0.000 2.563 6 G HA2 0.506 4.472 3.960 0.009 0.000 0.302 6 G HA3 0.506 4.472 3.960 0.009 0.000 0.302 6 G C -2.235 172.473 174.900 -0.320 0.000 1.301 6 G CA -0.657 44.253 45.100 -0.315 0.000 0.965 6 G HN 0.402 nan 8.290 nan 0.000 0.480 7 F N 1.020 120.855 119.950 -0.192 0.000 2.596 7 F HA 0.665 5.197 4.527 0.008 0.000 0.311 7 F C -1.799 173.993 175.800 -0.013 0.000 1.116 7 F CA -0.773 57.180 58.000 -0.077 0.000 0.957 7 F CB 2.662 41.685 39.000 0.040 0.000 1.250 7 F HN 0.547 nan 8.300 nan 0.000 0.444 8 D N 3.215 123.073 120.400 -0.904 0.000 2.602 8 D HA 0.759 5.405 4.640 0.009 0.000 0.236 8 D C -1.867 173.995 176.300 -0.729 0.000 1.209 8 D CA -0.229 53.407 54.000 -0.606 0.000 0.831 8 D CB 2.851 43.539 40.800 -0.185 0.000 1.478 8 D HN 0.418 nan 8.370 nan 0.000 0.438 9 V N 2.232 121.844 119.914 -0.503 0.000 2.932 9 V HA 0.510 4.636 4.120 0.009 0.000 0.307 9 V C -1.168 174.587 176.094 -0.564 0.000 1.147 9 V CA -0.695 61.381 62.300 -0.373 0.000 0.951 9 V CB 2.380 34.063 31.823 -0.234 0.000 1.031 9 V HN 0.629 nan 8.190 nan 0.000 0.426 10 H N 1.607 120.581 119.070 -0.160 0.000 2.865 10 H HA 0.699 5.261 4.556 0.009 0.000 0.362 10 H C -0.170 175.023 175.328 -0.224 0.000 1.114 10 H CA -0.203 55.749 56.048 -0.161 0.000 1.208 10 H CB 2.326 32.001 29.762 -0.147 0.000 1.727 10 H HN 0.870 nan 8.280 nan 0.000 0.534 11 A N 2.900 125.685 122.820 -0.058 0.000 2.316 11 A HA 0.455 4.781 4.320 0.009 0.000 0.284 11 A C -0.521 177.033 177.584 -0.050 0.000 1.115 11 A CA -0.353 51.633 52.037 -0.085 0.000 0.812 11 A CB 0.092 19.078 19.000 -0.024 0.000 1.064 11 A HN 0.395 nan 8.150 nan 0.000 0.489 12 F N 0.739 120.756 119.950 0.110 0.000 2.459 12 F HA 0.499 5.030 4.527 0.007 0.000 0.346 12 F C 1.192 177.041 175.800 0.082 0.000 1.128 12 F CA 0.795 58.865 58.000 0.117 0.000 1.268 12 F CB 1.217 40.310 39.000 0.156 0.000 1.161 12 F HN 0.748 nan 8.300 nan 0.000 0.583 13 G N 0.598 109.580 108.800 0.304 0.000 2.658 13 G HA2 0.559 4.525 3.960 0.009 0.000 0.301 13 G HA3 0.559 4.525 3.960 0.009 0.000 0.301 13 G C -0.582 174.392 174.900 0.123 0.000 1.481 13 G CA 0.140 45.339 45.100 0.165 0.000 0.931 13 G HN 1.211 nan 8.290 nan 0.000 0.573 14 G N 0.853 109.698 108.800 0.075 0.000 2.584 14 G HA2 0.101 4.067 3.960 0.009 0.000 0.229 14 G HA3 0.101 4.067 3.960 0.009 0.000 0.229 14 G C -0.357 174.559 174.900 0.026 0.000 1.320 14 G CA -0.049 45.078 45.100 0.046 0.000 0.891 14 G HN 0.878 nan 8.290 nan 0.000 0.573 15 E N 0.517 120.727 120.200 0.017 0.000 2.250 15 E HA 0.556 4.912 4.350 0.009 0.000 0.269 15 E C 1.084 177.695 176.600 0.017 0.000 1.018 15 E CA 0.206 56.603 56.400 -0.005 0.000 0.873 15 E CB 1.048 30.742 29.700 -0.009 0.000 1.134 15 E HN 0.993 nan 8.360 nan 0.000 0.403 16 G N 1.767 110.567 108.800 -0.002 0.000 2.683 16 G HA2 0.274 4.239 3.960 0.009 0.000 0.260 16 G HA3 0.274 4.239 3.960 0.009 0.000 0.260 16 G C -1.984 172.939 174.900 0.037 0.000 1.238 16 G CA -0.513 44.614 45.100 0.045 0.000 0.934 16 G HN 0.327 nan 8.290 nan 0.000 0.534 17 P HA 0.436 nan 4.420 nan 0.000 0.297 17 P C -0.301 177.049 177.300 0.082 0.000 1.307 17 P CA -0.427 62.714 63.100 0.069 0.000 0.773 17 P CB 1.196 32.916 31.700 0.033 0.000 1.265 18 I N -2.869 117.746 120.570 0.075 0.000 2.797 18 I HA 0.555 4.731 4.170 0.009 0.000 0.307 18 I C -0.461 175.645 176.117 -0.018 0.000 1.033 18 I CA -1.393 59.940 61.300 0.055 0.000 1.071 18 I CB 1.827 39.886 38.000 0.099 0.000 1.255 18 I HN -0.003 nan 8.210 nan 0.000 0.445 19 I N 5.583 126.126 120.570 -0.045 0.000 2.362 19 I HA 0.485 4.661 4.170 0.009 0.000 0.289 19 I C -0.508 175.556 176.117 -0.089 0.000 0.994 19 I CA -0.480 60.781 61.300 -0.064 0.000 1.158 19 I CB 1.391 39.348 38.000 -0.071 0.000 1.315 19 I HN 0.455 nan 8.210 nan 0.000 0.451 20 I N 4.276 124.801 120.570 -0.076 0.000 2.512 20 I HA 0.340 4.515 4.170 0.009 0.000 0.287 20 I C 0.948 177.046 176.117 -0.031 0.000 1.069 20 I CA -0.377 60.876 61.300 -0.078 0.000 1.056 20 I CB 1.470 39.420 38.000 -0.083 0.000 1.229 20 I HN 0.843 nan 8.210 nan 0.000 0.429 21 G N 4.432 113.214 108.800 -0.030 0.000 2.203 21 G HA2 -0.144 3.821 3.960 0.009 0.000 0.263 21 G HA3 -0.144 3.821 3.960 0.009 0.000 0.263 21 G C 1.040 176.012 174.900 0.119 0.000 1.012 21 G CA 0.740 45.855 45.100 0.024 0.000 0.749 21 G HN 1.735 nan 8.290 nan 0.000 0.512 22 G N -3.107 105.729 108.800 0.061 0.000 2.199 22 G HA2 -0.052 3.914 3.960 0.009 0.000 0.254 22 G HA3 -0.052 3.914 3.960 0.009 0.000 0.254 22 G C 0.430 175.462 174.900 0.219 0.000 0.982 22 G CA 0.527 45.667 45.100 0.066 0.000 0.632 22 G HN 1.656 nan 8.290 nan 0.000 0.529 23 V N 1.593 121.627 119.914 0.199 0.000 2.465 23 V HA 0.478 4.604 4.120 0.009 0.000 0.279 23 V C 1.036 177.138 176.094 0.012 0.000 1.045 23 V CA -0.552 61.839 62.300 0.150 0.000 0.938 23 V CB 1.572 33.435 31.823 0.068 0.000 0.986 23 V HN 0.433 nan 8.190 nan 0.000 0.467 24 R N 5.515 126.029 120.500 0.024 0.000 2.272 24 R HA 0.395 4.740 4.340 0.009 0.000 0.334 24 R C -0.881 175.367 176.300 -0.087 0.000 1.117 24 R CA -0.210 55.878 56.100 -0.020 0.000 0.966 24 R CB 0.022 30.330 30.300 0.013 0.000 1.049 24 R HN 0.695 nan 8.270 nan 0.000 0.477 25 I N 7.823 128.298 120.570 -0.159 0.000 2.321 25 I HA 0.299 4.475 4.170 0.009 0.000 0.291 25 I C -1.812 174.261 176.117 -0.073 0.000 0.998 25 I CA -2.668 58.460 61.300 -0.286 0.000 1.227 25 I CB 1.833 39.560 38.000 -0.454 0.000 1.368 25 I HN 0.459 nan 8.210 nan 0.000 0.466 26 P HA 0.011 nan 4.420 nan 0.000 0.267 26 P C -1.382 176.017 177.300 0.165 0.000 1.205 26 P CA 0.430 63.572 63.100 0.071 0.000 0.765 26 P CB 0.660 32.403 31.700 0.072 0.000 0.828 27 Y N 1.275 121.558 120.300 -0.028 0.000 2.592 27 Y HA 0.088 4.643 4.550 0.008 0.000 0.334 27 Y C 1.381 177.241 175.900 -0.067 0.000 1.136 27 Y CA -1.026 57.044 58.100 -0.050 0.000 1.042 27 Y CB 1.524 39.954 38.460 -0.050 0.000 1.325 27 Y HN 0.476 nan 8.280 nan 0.000 0.457 28 E N 1.879 121.639 120.200 -0.733 0.000 2.118 28 E HA -0.079 4.276 4.350 0.009 0.000 0.195 28 E C -0.615 175.701 176.600 -0.473 0.000 0.992 28 E CA 1.256 57.314 56.400 -0.571 0.000 0.804 28 E CB 0.074 29.406 29.700 -0.613 0.000 0.741 28 E HN 0.500 nan 8.360 nan 0.000 0.458 29 K N 0.405 120.419 120.400 -0.644 0.000 2.340 29 K HA 0.637 4.963 4.320 0.009 0.000 0.244 29 K C -0.036 176.634 176.600 0.116 0.000 0.973 29 K CA -0.751 55.401 56.287 -0.225 0.000 0.828 29 K CB 2.048 34.388 32.500 -0.267 0.000 1.226 29 K HN 0.047 nan 8.250 nan 0.000 0.437 30 G N 0.711 109.631 108.800 0.200 0.000 2.753 30 G HA2 0.609 4.574 3.960 0.009 0.000 0.285 30 G HA3 0.609 4.574 3.960 0.009 0.000 0.285 30 G C -1.020 174.108 174.900 0.378 0.000 1.344 30 G CA -1.069 44.191 45.100 0.266 0.000 1.050 30 G HN 0.362 nan 8.290 nan 0.000 0.532 31 L N 0.019 121.367 121.223 0.208 0.000 2.329 31 L HA 0.429 4.774 4.340 0.009 0.000 0.279 31 L C -0.375 176.526 176.870 0.053 0.000 1.014 31 L CA -0.646 54.258 54.840 0.107 0.000 0.814 31 L CB 2.021 44.069 42.059 -0.019 0.000 1.257 31 L HN 0.222 nan 8.230 nan 0.000 0.424 32 L N 3.594 124.857 121.223 0.068 0.000 2.319 32 L HA 0.688 5.034 4.340 0.009 0.000 0.280 32 L C 0.150 177.061 176.870 0.068 0.000 1.099 32 L CA 0.026 54.907 54.840 0.069 0.000 0.828 32 L CB 0.954 43.065 42.059 0.086 0.000 1.150 32 L HN 0.778 nan 8.230 nan 0.000 0.442 33 A N 1.057 123.899 122.820 0.037 0.000 2.597 33 A HA 0.296 4.621 4.320 0.009 0.000 0.292 33 A C -0.133 177.510 177.584 0.099 0.000 1.057 33 A CA -0.582 51.479 52.037 0.041 0.000 0.674 33 A CB 0.677 19.539 19.000 -0.231 0.000 1.278 33 A HN 0.758 nan 8.150 nan 0.000 0.416 34 H N 1.145 120.245 119.070 0.050 0.000 2.326 34 H HA -0.003 4.559 4.556 0.009 0.000 0.301 34 H C 1.598 176.955 175.328 0.049 0.000 1.081 34 H CA 3.059 59.144 56.048 0.061 0.000 1.334 34 H CB 0.176 29.995 29.762 0.095 0.000 1.385 34 H HN 0.824 nan 8.280 nan 0.000 0.504 35 S N -0.261 115.472 115.700 0.054 0.000 2.301 35 S HA 0.010 4.486 4.470 0.009 0.000 0.245 35 S C 1.159 175.729 174.600 -0.051 0.000 1.191 35 S CA -0.052 58.131 58.200 -0.028 0.000 1.032 35 S CB 0.063 63.299 63.200 0.060 0.000 1.104 35 S HN 0.516 nan 8.310 nan 0.000 0.453 36 D N -0.997 119.366 120.400 -0.061 0.000 2.340 36 D HA 0.221 4.867 4.640 0.009 0.000 0.220 36 D C 1.305 177.496 176.300 -0.182 0.000 1.039 36 D CA 0.570 54.510 54.000 -0.099 0.000 0.866 36 D CB -0.926 39.819 40.800 -0.091 0.000 0.913 36 D HN 1.110 nan 8.370 nan 0.000 0.523 37 G N 0.902 109.532 108.800 -0.283 0.000 2.203 37 G HA2 -0.309 3.656 3.960 0.009 0.000 0.263 37 G HA3 -0.309 3.656 3.960 0.009 0.000 0.263 37 G C -0.122 174.423 174.900 -0.593 0.000 1.012 37 G CA 0.179 44.898 45.100 -0.635 0.000 0.749 37 G HN 0.504 nan 8.290 nan 0.000 0.512 38 D N 0.681 120.757 120.400 -0.540 0.000 2.385 38 D HA 0.255 4.900 4.640 0.009 0.000 0.260 38 D C 1.947 177.881 176.300 -0.610 0.000 1.326 38 D CA 0.432 54.164 54.000 -0.447 0.000 1.023 38 D CB 0.505 41.126 40.800 -0.299 0.000 1.083 38 D HN 0.172 nan 8.370 nan 0.000 0.517 39 V N 3.985 123.694 119.914 -0.342 0.000 2.332 39 V HA -0.280 3.846 4.120 0.009 0.000 0.248 39 V C 2.586 178.573 176.094 -0.178 0.000 1.055 39 V CA 1.931 64.114 62.300 -0.194 0.000 1.038 39 V CB -0.999 30.756 31.823 -0.113 0.000 0.651 39 V HN 0.582 nan 8.190 nan 0.000 0.450 40 A N 0.157 122.884 122.820 -0.156 0.000 1.902 40 A HA -0.068 4.258 4.320 0.009 0.000 0.217 40 A C 2.223 179.760 177.584 -0.077 0.000 1.181 40 A CA 1.791 53.767 52.037 -0.102 0.000 0.623 40 A CB -0.493 18.461 19.000 -0.078 0.000 0.818 40 A HN 0.533 nan 8.150 nan 0.000 0.443 41 L N -1.788 119.379 121.223 -0.093 0.000 2.270 41 L HA -0.061 4.285 4.340 0.009 0.000 0.210 41 L C 2.371 179.292 176.870 0.085 0.000 1.104 41 L CA 0.808 55.635 54.840 -0.022 0.000 0.804 41 L CB -0.674 41.369 42.059 -0.027 0.000 0.937 41 L HN 0.539 nan 8.230 nan 0.000 0.450 42 H N -0.159 118.892 119.070 -0.032 0.000 2.333 42 H HA -0.065 4.496 4.556 0.009 0.000 0.302 42 H C 2.405 177.714 175.328 -0.032 0.000 1.075 42 H CA 0.768 56.809 56.048 -0.011 0.000 1.348 42 H CB 0.184 29.961 29.762 0.026 0.000 1.393 42 H HN 0.352 nan 8.280 nan 0.000 0.509 43 A N 1.259 124.116 122.820 0.061 0.000 1.940 43 A HA -0.177 4.149 4.320 0.009 0.000 0.219 43 A C 2.303 179.868 177.584 -0.032 0.000 1.176 43 A CA 1.416 53.435 52.037 -0.030 0.000 0.631 43 A CB -0.631 18.311 19.000 -0.096 0.000 0.814 43 A HN 0.309 nan 8.150 nan 0.000 0.446 44 L N -0.247 120.964 121.223 -0.019 0.000 2.027 44 L HA -0.101 4.245 4.340 0.009 0.000 0.206 44 L C 2.459 179.327 176.870 -0.003 0.000 1.074 44 L CA 2.842 57.665 54.840 -0.027 0.000 0.745 44 L CB -1.171 40.865 42.059 -0.037 0.000 0.898 44 L HN 0.374 nan 8.230 nan 0.000 0.433 45 T N -0.432 114.142 114.554 0.033 0.000 2.665 45 T HA -0.205 4.151 4.350 0.009 0.000 0.268 45 T C 1.538 176.271 174.700 0.054 0.000 1.035 45 T CA 1.734 63.873 62.100 0.065 0.000 1.151 45 T CB -0.433 68.494 68.868 0.098 0.000 0.862 45 T HN 0.370 nan 8.240 nan 0.000 0.438 46 D N 0.891 121.311 120.400 0.034 0.000 2.144 46 D HA 0.031 4.677 4.640 0.009 0.000 0.199 46 D C 2.304 178.606 176.300 0.003 0.000 0.984 46 D CA 1.102 55.112 54.000 0.017 0.000 0.834 46 D CB -0.450 40.356 40.800 0.012 0.000 0.955 46 D HN 0.399 nan 8.370 nan 0.000 0.465 47 A N 0.246 123.056 122.820 -0.017 0.000 1.902 47 A HA -0.118 4.208 4.320 0.009 0.000 0.217 47 A C 2.346 179.931 177.584 0.002 0.000 1.181 47 A CA 0.948 52.973 52.037 -0.019 0.000 0.623 47 A CB -0.732 18.242 19.000 -0.043 0.000 0.818 47 A HN 0.225 nan 8.150 nan 0.000 0.443 48 L N -0.739 120.492 121.223 0.013 0.000 2.056 48 L HA -0.129 4.216 4.340 0.009 0.000 0.207 48 L C 2.534 179.418 176.870 0.022 0.000 1.078 48 L CA 0.933 55.798 54.840 0.042 0.000 0.749 48 L CB -0.458 41.660 42.059 0.098 0.000 0.901 48 L HN 0.351 nan 8.230 nan 0.000 0.433 49 L N -0.665 120.574 121.223 0.026 0.000 2.093 49 L HA -0.114 4.231 4.340 0.009 0.000 0.208 49 L C 2.646 179.495 176.870 -0.035 0.000 1.085 49 L CA 1.219 56.056 54.840 -0.004 0.000 0.755 49 L CB -1.085 40.975 42.059 0.003 0.000 0.904 49 L HN 0.326 nan 8.230 nan 0.000 0.435 50 G N -0.290 108.501 108.800 -0.016 0.000 2.421 50 G HA2 -0.262 3.703 3.960 0.009 0.000 0.216 50 G HA3 -0.262 3.703 3.960 0.009 0.000 0.216 50 G C 1.754 176.632 174.900 -0.036 0.000 1.171 50 G CA 0.764 45.858 45.100 -0.009 0.000 0.775 50 G HN 0.458 nan 8.290 nan 0.000 0.543 51 A N 0.787 123.574 122.820 -0.054 0.000 2.019 51 A HA 0.342 4.668 4.320 0.009 0.000 0.219 51 A C 2.573 180.011 177.584 -0.245 0.000 1.164 51 A CA 2.050 54.031 52.037 -0.093 0.000 0.644 51 A CB -0.411 18.547 19.000 -0.071 0.000 0.805 51 A HN 0.803 nan 8.150 nan 0.000 0.449 52 A N -1.896 120.726 122.820 -0.329 0.000 2.218 52 A HA 0.509 4.835 4.320 0.009 0.000 0.209 52 A C 1.396 178.870 177.584 -0.184 0.000 1.168 52 A CA 1.078 52.772 52.037 -0.571 0.000 0.804 52 A CB -0.732 17.973 19.000 -0.493 0.000 0.834 52 A HN 2.011 nan 8.150 nan 0.000 0.482 53 A N -1.325 121.442 122.820 -0.089 0.000 2.846 53 A HA -0.139 4.186 4.320 0.009 0.000 0.287 53 A C 0.653 178.230 177.584 -0.012 0.000 1.469 53 A CA 1.095 53.121 52.037 -0.018 0.000 0.757 53 A CB -2.310 16.704 19.000 0.024 0.000 1.033 53 A HN 0.635 nan 8.150 nan 0.000 0.516 54 L N -1.553 119.651 121.223 -0.032 0.000 2.693 54 L HA 0.478 4.823 4.340 0.009 0.000 0.235 54 L C 1.733 178.576 176.870 -0.046 0.000 1.127 54 L CA 0.572 55.393 54.840 -0.032 0.000 0.914 54 L CB 0.002 42.040 42.059 -0.034 0.000 1.193 54 L HN 1.505 nan 8.230 nan 0.000 0.502 55 G N 1.721 110.500 108.800 -0.034 0.000 2.848 55 G HA2 -0.261 3.705 3.960 0.009 0.000 0.246 55 G HA3 -0.261 3.705 3.960 0.009 0.000 0.246 55 G C -0.811 174.069 174.900 -0.033 0.000 1.374 55 G CA 0.094 45.172 45.100 -0.036 0.000 0.982 55 G HN 0.471 nan 8.290 nan 0.000 0.563 56 D N -1.526 118.841 120.400 -0.055 0.000 2.639 56 D HA 0.597 5.243 4.640 0.009 0.000 0.271 56 D C 1.091 177.338 176.300 -0.088 0.000 1.254 56 D CA -0.115 53.857 54.000 -0.045 0.000 0.810 56 D CB 0.560 41.349 40.800 -0.019 0.000 1.351 56 D HN 0.764 nan 8.370 nan 0.000 0.427 57 I N 0.345 120.886 120.570 -0.048 0.000 2.194 57 I HA -0.171 4.005 4.170 0.009 0.000 0.246 57 I C 1.989 178.046 176.117 -0.100 0.000 1.093 57 I CA 2.173 63.457 61.300 -0.026 0.000 1.355 57 I CB -0.231 37.774 38.000 0.008 0.000 1.046 57 I HN 0.700 nan 8.210 nan 0.000 0.413 58 G N -0.026 108.725 108.800 -0.082 0.000 2.509 58 G HA2 -0.247 3.719 3.960 0.009 0.000 0.218 58 G HA3 -0.247 3.719 3.960 0.009 0.000 0.218 58 G C 1.694 176.532 174.900 -0.103 0.000 1.124 58 G CA 0.457 45.513 45.100 -0.074 0.000 0.776 58 G HN 0.356 nan 8.290 nan 0.000 0.547 59 K N -0.397 119.919 120.400 -0.140 0.000 2.116 59 K HA 0.092 4.418 4.320 0.009 0.000 0.203 59 K C 2.142 178.598 176.600 -0.240 0.000 1.052 59 K CA 0.478 56.679 56.287 -0.142 0.000 0.952 59 K CB -0.079 32.349 32.500 -0.119 0.000 0.729 59 K HN 0.227 nan 8.250 nan 0.000 0.446 60 L N -0.015 120.933 121.223 -0.459 0.000 2.162 60 L HA 0.064 4.410 4.340 0.009 0.000 0.205 60 L C 0.211 176.485 176.870 -0.992 0.000 1.086 60 L CA 1.068 55.403 54.840 -0.842 0.000 0.778 60 L CB 0.104 41.337 42.059 -1.376 0.000 0.928 60 L HN 0.023 nan 8.230 nan 0.000 0.446 61 F N -0.771 119.015 119.950 -0.273 0.000 2.686 61 F HA 0.434 4.966 4.527 0.009 0.000 0.365 61 F C -2.331 173.254 175.800 -0.358 0.000 1.196 61 F CA -3.014 54.565 58.000 -0.701 0.000 1.198 61 F CB -0.225 38.103 39.000 -1.119 0.000 1.454 61 F HN -0.244 nan 8.300 nan 0.000 0.539 62 P HA 0.025 nan 4.420 nan 0.000 0.262 62 P C 0.348 177.839 177.300 0.319 0.000 1.182 62 P CA 0.431 63.679 63.100 0.248 0.000 0.761 62 P CB 0.921 32.767 31.700 0.242 0.000 0.795 63 D N 0.765 121.201 120.400 0.062 0.000 2.182 63 D HA -0.165 4.481 4.640 0.009 0.000 0.201 63 D C 1.827 177.914 176.300 -0.356 0.000 0.986 63 D CA 1.939 55.813 54.000 -0.211 0.000 0.847 63 D CB -0.361 40.341 40.800 -0.165 0.000 0.942 63 D HN 0.472 nan 8.370 nan 0.000 0.467 64 T N -2.071 112.434 114.554 -0.083 0.000 2.857 64 T HA -0.153 4.202 4.350 0.009 0.000 0.266 64 T C 0.986 175.685 174.700 -0.001 0.000 1.048 64 T CA 0.463 62.533 62.100 -0.049 0.000 1.139 64 T CB -0.192 68.672 68.868 -0.007 0.000 0.874 64 T HN -0.059 nan 8.240 nan 0.000 0.455 65 D N 3.689 124.125 120.400 0.061 0.000 2.382 65 D HA 0.071 4.717 4.640 0.009 0.000 0.259 65 D C -1.103 175.136 176.300 -0.102 0.000 1.224 65 D CA -1.795 52.131 54.000 -0.123 0.000 0.894 65 D CB 1.637 42.198 40.800 -0.399 0.000 1.127 65 D HN 0.152 nan 8.370 nan 0.000 0.487 66 P HA -0.172 nan 4.420 nan 0.000 0.218 66 P C 1.047 178.269 177.300 -0.130 0.000 1.148 66 P CA 0.892 63.983 63.100 -0.016 0.000 0.822 66 P CB 0.210 31.887 31.700 -0.039 0.000 0.784 67 A N -0.053 122.576 122.820 -0.318 0.000 1.933 67 A HA -0.129 4.196 4.320 0.009 0.000 0.218 67 A C 1.981 179.468 177.584 -0.162 0.000 1.175 67 A CA 1.108 52.973 52.037 -0.287 0.000 0.628 67 A CB -1.865 16.913 19.000 -0.370 0.000 0.814 67 A HN 0.210 nan 8.150 nan 0.000 0.444 68 F N -0.051 119.901 119.950 0.002 0.000 2.771 68 F HA 0.046 4.578 4.527 0.009 0.000 0.299 68 F C 1.231 176.684 175.800 -0.579 0.000 1.177 68 F CA 0.143 58.093 58.000 -0.083 0.000 1.450 68 F CB 0.140 39.262 39.000 0.203 0.000 1.114 68 F HN -0.004 nan 8.300 nan 0.000 0.587 69 K N 1.121 121.171 120.400 -0.582 0.000 2.316 69 K HA 0.252 4.578 4.320 0.009 0.000 0.289 69 K C 0.937 177.360 176.600 -0.295 0.000 1.070 69 K CA 0.729 56.564 56.287 -0.754 0.000 0.928 69 K CB 0.775 33.057 32.500 -0.363 0.000 1.039 69 K HN 0.360 nan 8.250 nan 0.000 0.480 70 G N 2.648 111.309 108.800 -0.233 0.000 2.199 70 G HA2 -0.308 3.658 3.960 0.009 0.000 0.254 70 G HA3 -0.308 3.658 3.960 0.009 0.000 0.254 70 G C 0.269 175.113 174.900 -0.093 0.000 0.982 70 G CA 0.143 45.172 45.100 -0.117 0.000 0.632 70 G HN 0.931 nan 8.290 nan 0.000 0.529 71 A N 0.530 123.292 122.820 -0.097 0.000 2.587 71 A HA 0.366 4.692 4.320 0.009 0.000 0.233 71 A C 0.639 178.186 177.584 -0.061 0.000 1.049 71 A CA 0.986 52.991 52.037 -0.053 0.000 0.754 71 A CB 0.202 19.202 19.000 -0.000 0.000 0.977 71 A HN 0.645 nan 8.150 nan 0.000 0.509 72 D N 2.524 122.881 120.400 -0.072 0.000 2.325 72 D HA 0.144 4.789 4.640 0.009 0.000 0.251 72 D C 0.881 177.123 176.300 -0.097 0.000 1.196 72 D CA 0.149 54.096 54.000 -0.087 0.000 0.866 72 D CB 0.846 41.588 40.800 -0.096 0.000 1.101 72 D HN 0.362 nan 8.370 nan 0.000 0.476 73 S N 3.676 119.335 115.700 -0.069 0.000 2.440 73 S HA -0.125 4.350 4.470 0.009 0.000 0.238 73 S C 1.761 176.313 174.600 -0.079 0.000 1.010 73 S CA 0.726 58.905 58.200 -0.036 0.000 0.972 73 S CB 0.107 63.325 63.200 0.030 0.000 0.774 73 S HN 0.551 nan 8.310 nan 0.000 0.501 74 R N 0.823 121.257 120.500 -0.109 0.000 2.153 74 R HA 0.031 4.377 4.340 0.009 0.000 0.218 74 R C 2.156 178.391 176.300 -0.109 0.000 1.072 74 R CA 0.841 56.873 56.100 -0.114 0.000 0.990 74 R CB -0.103 30.098 30.300 -0.166 0.000 0.889 74 R HN 0.513 nan 8.270 nan 0.000 0.452 75 E N 0.832 120.954 120.200 -0.130 0.000 2.047 75 E HA -0.161 4.194 4.350 0.009 0.000 0.191 75 E C 2.021 178.495 176.600 -0.210 0.000 0.987 75 E CA 1.030 57.349 56.400 -0.135 0.000 0.799 75 E CB -0.064 29.556 29.700 -0.133 0.000 0.752 75 E HN 0.257 nan 8.360 nan 0.000 0.449 76 L N 0.686 121.706 121.223 -0.339 0.000 2.083 76 L HA -0.198 4.147 4.340 0.009 0.000 0.209 76 L C 2.602 179.325 176.870 -0.246 0.000 1.083 76 L CA 0.432 54.900 54.840 -0.620 0.000 0.752 76 L CB -0.416 41.228 42.059 -0.692 0.000 0.899 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 L N 0.146 121.308 121.223 -0.101 0.000 2.017 77 L HA -0.197 4.148 4.340 0.009 0.000 0.208 77 L C 2.735 179.657 176.870 0.087 0.000 1.073 77 L CA 1.758 56.604 54.840 0.009 0.000 0.745 77 L CB -0.498 41.552 42.059 -0.016 0.000 0.894 77 L HN 0.084 nan 8.230 nan 0.000 0.432 78 R N -0.688 119.846 120.500 0.056 0.000 2.096 78 R HA -0.183 4.162 4.340 0.009 0.000 0.235 78 R C 2.184 178.589 176.300 0.174 0.000 1.127 78 R CA 1.293 57.479 56.100 0.144 0.000 0.968 78 R CB -0.343 30.004 30.300 0.078 0.000 0.861 78 R HN 0.438 nan 8.270 nan 0.000 0.440 79 E N 1.252 121.511 120.200 0.098 0.000 2.028 79 E HA -0.116 4.239 4.350 0.009 0.000 0.191 79 E C 1.862 178.601 176.600 0.233 0.000 0.988 79 E CA 1.663 58.147 56.400 0.140 0.000 0.799 79 E CB -0.226 29.534 29.700 0.101 0.000 0.755 79 E HN 0.260 nan 8.360 nan 0.000 0.447 80 A N 0.999 124.009 122.820 0.315 0.000 1.940 80 A HA -0.190 4.136 4.320 0.009 0.000 0.219 80 A C 2.291 180.035 177.584 0.267 0.000 1.176 80 A CA 1.498 53.720 52.037 0.308 0.000 0.631 80 A CB -1.424 17.769 19.000 0.322 0.000 0.814 80 A HN 0.708 nan 8.150 nan 0.000 0.446 81 W N 0.553 121.895 121.300 0.070 0.000 2.388 81 W HA -0.151 4.514 4.660 0.009 0.000 0.294 81 W C 2.382 178.937 176.519 0.061 0.000 1.212 81 W CA 1.361 58.738 57.345 0.053 0.000 1.271 81 W CB -0.154 29.329 29.460 0.039 0.000 1.126 81 W HN 0.415 nan 8.180 nan 0.000 0.535 82 R N 0.797 121.291 120.500 -0.011 0.000 2.070 82 R HA -0.189 4.157 4.340 0.009 0.000 0.233 82 R C 2.422 178.640 176.300 -0.138 0.000 1.137 82 R CA 1.954 57.982 56.100 -0.120 0.000 0.945 82 R CB -0.507 29.793 30.300 0.001 0.000 0.845 82 R HN 0.117 nan 8.270 nan 0.000 0.430 83 R N 0.119 120.598 120.500 -0.035 0.000 2.105 83 R HA -0.116 4.229 4.340 0.009 0.000 0.239 83 R C 2.385 178.659 176.300 -0.044 0.000 1.135 83 R CA 1.609 57.696 56.100 -0.022 0.000 0.967 83 R CB -0.431 29.883 30.300 0.022 0.000 0.861 83 R HN 0.351 nan 8.270 nan 0.000 0.442 84 I N 1.156 121.681 120.570 -0.076 0.000 2.202 84 I HA -0.281 3.895 4.170 0.009 0.000 0.242 84 I C 2.489 178.538 176.117 -0.113 0.000 1.091 84 I CA 1.432 62.697 61.300 -0.058 0.000 1.368 84 I CB -0.297 37.684 38.000 -0.032 0.000 1.058 84 I HN 0.206 nan 8.210 nan 0.000 0.410 85 Q N 0.552 120.083 119.800 -0.448 0.000 2.124 85 Q HA -0.183 4.163 4.340 0.009 0.000 0.202 85 Q C 2.424 178.307 176.000 -0.195 0.000 0.977 85 Q CA 1.635 57.183 55.803 -0.425 0.000 0.850 85 Q CB -0.283 28.078 28.738 -0.629 0.000 0.901 85 Q HN 0.580 nan 8.270 nan 0.000 0.429 86 A N 1.440 124.170 122.820 -0.149 0.000 2.015 86 A HA -0.171 4.154 4.320 0.009 0.000 0.219 86 A C 1.919 179.465 177.584 -0.062 0.000 1.163 86 A CA 1.199 53.183 52.037 -0.089 0.000 0.646 86 A CB -0.298 18.665 19.000 -0.063 0.000 0.806 86 A HN 0.155 nan 8.150 nan 0.000 0.448 87 K N -0.945 119.444 120.400 -0.018 0.000 2.525 87 K HA 0.133 4.459 4.320 0.009 0.000 0.192 87 K C 0.936 177.424 176.600 -0.187 0.000 1.029 87 K CA 0.693 56.980 56.287 0.000 0.000 1.029 87 K CB -0.356 32.265 32.500 0.202 0.000 0.814 87 K HN 0.659 nan 8.250 nan 0.000 0.503 88 G N -0.124 108.563 108.800 -0.189 0.000 2.159 88 G HA2 -0.249 3.716 3.960 0.009 0.000 0.227 88 G HA3 -0.249 3.716 3.960 0.009 0.000 0.227 88 G C -0.420 174.282 174.900 -0.329 0.000 0.986 88 G CA -0.051 44.880 45.100 -0.282 0.000 0.651 88 G HN 0.261 nan 8.290 nan 0.000 0.523 89 Y N 1.275 121.523 120.300 -0.087 0.000 2.354 89 Y HA 0.629 5.185 4.550 0.010 0.000 0.322 89 Y C 1.100 176.967 175.900 -0.055 0.000 1.253 89 Y CA 0.247 58.320 58.100 -0.045 0.000 1.272 89 Y CB 1.610 40.067 38.460 -0.005 0.000 1.255 89 Y HN 0.278 nan 8.280 nan 0.000 0.500 90 T N -0.306 114.403 114.554 0.259 0.000 2.906 90 T HA 0.491 4.847 4.350 0.009 0.000 0.295 90 T C -1.114 173.835 174.700 0.415 0.000 1.061 90 T CA -0.981 61.292 62.100 0.288 0.000 1.000 90 T CB 1.546 70.522 68.868 0.179 0.000 1.103 90 T HN 0.474 nan 8.240 nan 0.000 0.486 91 L N 2.335 123.866 121.223 0.513 0.000 2.416 91 L HA 0.573 4.918 4.340 0.009 0.000 0.272 91 L C 1.121 178.088 176.870 0.161 0.000 1.161 91 L CA 0.812 55.828 54.840 0.293 0.000 0.845 91 L CB 0.471 42.572 42.059 0.070 0.000 1.119 91 L HN 0.996 nan 8.230 nan 0.000 0.464 92 G N 3.594 112.462 108.800 0.113 0.000 2.688 92 G HA2 0.140 4.105 3.960 0.009 0.000 0.214 92 G HA3 0.140 4.105 3.960 0.009 0.000 0.214 92 G C -0.212 174.716 174.900 0.047 0.000 1.211 92 G CA 0.568 45.717 45.100 0.081 0.000 0.853 92 G HN 0.900 nan 8.290 nan 0.000 0.591 93 N N -2.335 116.379 118.700 0.024 0.000 3.521 93 N HA 0.385 5.131 4.740 0.009 0.000 0.228 93 N C -1.276 174.223 175.510 -0.018 0.000 1.328 93 N CA -0.493 52.556 53.050 -0.002 0.000 0.907 93 N CB 1.943 40.437 38.487 0.011 0.000 1.487 93 N HN 0.637 nan 8.380 nan 0.000 0.503 94 V N -1.948 117.943 119.914 -0.038 0.000 2.823 94 V HA 0.826 4.951 4.120 0.009 0.000 0.312 94 V C -1.454 174.623 176.094 -0.029 0.000 1.072 94 V CA -0.463 61.812 62.300 -0.040 0.000 0.937 94 V CB 1.853 33.630 31.823 -0.076 0.000 1.013 94 V HN 0.923 nan 8.190 nan 0.000 0.430 95 D N 1.979 122.369 120.400 -0.016 0.000 2.863 95 D HA 0.677 5.323 4.640 0.009 0.000 0.245 95 D C -1.190 175.105 176.300 -0.009 0.000 1.211 95 D CA -0.162 53.833 54.000 -0.009 0.000 0.888 95 D CB 2.226 43.029 40.800 0.006 0.000 1.483 95 D HN 0.641 nan 8.370 nan 0.000 0.533 96 V N 2.620 122.525 119.914 -0.014 0.000 2.628 96 V HA 0.649 4.775 4.120 0.009 0.000 0.306 96 V C -0.047 176.044 176.094 -0.006 0.000 1.045 96 V CA -0.627 61.664 62.300 -0.016 0.000 0.905 96 V CB 2.123 33.928 31.823 -0.029 0.000 0.997 96 V HN 0.680 nan 8.190 nan 0.000 0.436 97 T N 5.210 119.765 114.554 0.002 0.000 2.892 97 T HA 0.570 4.925 4.350 0.009 0.000 0.311 97 T C -0.351 174.350 174.700 0.001 0.000 1.033 97 T CA -0.129 61.977 62.100 0.010 0.000 0.991 97 T CB 0.623 69.511 68.868 0.033 0.000 0.981 97 T HN 0.384 nan 8.240 nan 0.000 0.457 98 I N 3.772 124.335 120.570 -0.012 0.000 2.371 98 I HA 0.354 4.529 4.170 0.009 0.000 0.290 98 I C -0.096 176.009 176.117 -0.020 0.000 1.028 98 I CA -0.531 60.753 61.300 -0.027 0.000 1.345 98 I CB 0.798 38.778 38.000 -0.033 0.000 1.407 98 I HN 0.514 nan 8.210 nan 0.000 0.501 99 I N 6.955 127.510 120.570 -0.025 0.000 2.337 99 I HA 0.573 4.749 4.170 0.009 0.000 0.285 99 I C 0.044 176.132 176.117 -0.047 0.000 1.041 99 I CA 0.068 61.351 61.300 -0.028 0.000 1.199 99 I CB 0.851 38.842 38.000 -0.015 0.000 1.370 99 I HN 0.647 nan 8.210 nan 0.000 0.470 100 A N 4.411 127.210 122.820 -0.035 0.000 2.517 100 A HA 0.470 4.796 4.320 0.009 0.000 0.297 100 A C 0.080 177.661 177.584 -0.005 0.000 1.050 100 A CA -0.506 51.520 52.037 -0.019 0.000 0.694 100 A CB 1.860 20.847 19.000 -0.021 0.000 1.277 100 A HN 0.521 nan 8.150 nan 0.000 0.400 101 Q N 0.903 120.716 119.800 0.020 0.000 2.172 101 Q HA 0.398 4.744 4.340 0.009 0.000 0.200 101 Q C 0.451 176.465 176.000 0.024 0.000 0.964 101 Q CA 2.120 57.938 55.803 0.026 0.000 0.855 101 Q CB 0.125 28.895 28.738 0.052 0.000 0.918 101 Q HN 1.714 nan 8.270 nan 0.000 0.444 102 A N -0.674 122.151 122.820 0.009 0.000 2.583 102 A HA 0.568 4.894 4.320 0.009 0.000 0.292 102 A C -2.812 174.602 177.584 -0.283 0.000 1.045 102 A CA -1.120 50.883 52.037 -0.056 0.000 0.672 102 A CB 0.623 19.649 19.000 0.044 0.000 1.283 102 A HN 0.072 nan 8.150 nan 0.000 0.419 103 P HA 0.336 nan 4.420 nan 0.000 0.279 103 P C -0.718 176.555 177.300 -0.046 0.000 1.282 103 P CA -0.311 62.680 63.100 -0.181 0.000 0.788 103 P CB 0.499 32.100 31.700 -0.165 0.000 1.139 104 K N 0.650 121.068 120.400 0.030 0.000 2.383 104 K HA 0.115 4.441 4.320 0.009 0.000 0.286 104 K C 1.213 177.877 176.600 0.106 0.000 1.051 104 K CA 0.331 56.645 56.287 0.046 0.000 0.974 104 K CB -0.221 32.303 32.500 0.040 0.000 0.968 104 K HN 0.244 nan 8.250 nan 0.000 0.475 105 M N 3.980 123.626 119.600 0.077 0.000 2.476 105 M HA -0.026 4.460 4.480 0.009 0.000 0.262 105 M C 1.365 177.723 176.300 0.096 0.000 1.111 105 M CA 0.417 55.793 55.300 0.127 0.000 1.127 105 M CB -0.884 31.743 32.600 0.045 0.000 1.376 105 M HN 0.644 nan 8.290 nan 0.000 0.465 106 L N 2.636 123.871 121.223 0.020 0.000 2.010 106 L HA -0.178 4.168 4.340 0.009 0.000 0.219 106 L C -0.610 176.207 176.870 -0.089 0.000 1.077 106 L CA 2.627 57.450 54.840 -0.029 0.000 0.773 106 L CB -1.825 40.213 42.059 -0.035 0.000 0.892 106 L HN 0.141 nan 8.230 nan 0.000 0.436 107 P HA -0.134 nan 4.420 nan 0.000 0.226 107 P C 0.793 177.868 177.300 -0.375 0.000 1.153 107 P CA 1.489 64.397 63.100 -0.321 0.000 0.777 107 P CB -0.274 31.165 31.700 -0.436 0.000 0.794 108 H N -1.249 117.795 119.070 -0.044 0.000 2.575 108 H HA 0.247 4.809 4.556 0.009 0.000 0.267 108 H C 2.098 177.383 175.328 -0.071 0.000 0.966 108 H CA -0.029 55.986 56.048 -0.055 0.000 1.165 108 H CB 0.085 29.825 29.762 -0.037 0.000 1.433 108 H HN 0.174 nan 8.280 nan 0.000 0.544 109 I N 1.445 122.027 120.570 0.020 0.000 2.226 109 I HA -0.152 4.024 4.170 0.009 0.000 0.245 109 I C -0.572 175.511 176.117 -0.056 0.000 1.100 109 I CA 0.894 62.186 61.300 -0.014 0.000 1.374 109 I CB -1.024 36.965 38.000 -0.020 0.000 1.057 109 I HN 0.137 nan 8.210 nan 0.000 0.413 110 P HA -0.217 nan 4.420 nan 0.000 0.215 110 P C 1.540 178.749 177.300 -0.151 0.000 1.157 110 P CA 1.285 64.323 63.100 -0.103 0.000 0.868 110 P CB 0.028 31.669 31.700 -0.098 0.000 0.788 111 Q N -0.863 118.829 119.800 -0.181 0.000 2.124 111 Q HA -0.113 4.233 4.340 0.009 0.000 0.202 111 Q C 2.090 177.842 176.000 -0.413 0.000 0.977 111 Q CA 1.764 57.357 55.803 -0.350 0.000 0.850 111 Q CB -0.967 27.577 28.738 -0.323 0.000 0.901 111 Q HN 0.178 nan 8.270 nan 0.000 0.429 112 M N -0.593 118.903 119.600 -0.174 0.000 2.086 112 M HA -0.188 4.297 4.480 0.009 0.000 0.261 112 M C 2.110 178.385 176.300 -0.043 0.000 1.067 112 M CA 1.798 57.070 55.300 -0.047 0.000 1.116 112 M CB -0.206 32.392 32.600 -0.004 0.000 1.348 112 M HN 0.137 nan 8.290 nan 0.000 0.407 113 R N -0.539 119.912 120.500 -0.081 0.000 2.152 113 R HA -0.094 4.251 4.340 0.009 0.000 0.232 113 R C 2.049 178.298 176.300 -0.085 0.000 1.117 113 R CA 1.047 57.100 56.100 -0.079 0.000 0.981 113 R CB -0.515 29.728 30.300 -0.095 0.000 0.870 113 R HN 0.262 nan 8.270 nan 0.000 0.451 114 V N 0.304 120.139 119.914 -0.130 0.000 2.379 114 V HA -0.191 3.934 4.120 0.009 0.000 0.245 114 V C 1.960 178.079 176.094 0.041 0.000 1.044 114 V CA 1.667 63.899 62.300 -0.112 0.000 1.036 114 V CB -0.469 31.220 31.823 -0.224 0.000 0.664 114 V HN 0.246 nan 8.190 nan 0.000 0.453 115 F N -0.270 119.651 119.950 -0.048 0.000 2.084 115 F HA -0.164 4.368 4.527 0.009 0.000 0.296 115 F C 2.330 178.093 175.800 -0.063 0.000 1.111 115 F CA 1.414 59.386 58.000 -0.047 0.000 1.224 115 F CB -0.235 38.739 39.000 -0.043 0.000 0.991 115 F HN 0.093 nan 8.300 nan 0.000 0.471 116 I N 0.260 120.911 120.570 0.136 0.000 2.226 116 I HA -0.313 3.862 4.170 0.009 0.000 0.245 116 I C 2.685 178.770 176.117 -0.054 0.000 1.100 116 I CA 1.213 62.516 61.300 0.005 0.000 1.374 116 I CB -0.698 37.284 38.000 -0.030 0.000 1.057 116 I HN 0.078 nan 8.210 nan 0.000 0.413 117 A N 0.032 122.825 122.820 -0.044 0.000 1.969 117 A HA -0.232 4.093 4.320 0.009 0.000 0.218 117 A C 2.266 179.832 177.584 -0.030 0.000 1.169 117 A CA 1.680 53.678 52.037 -0.066 0.000 0.635 117 A CB -0.531 18.423 19.000 -0.076 0.000 0.810 117 A HN 0.462 nan 8.150 nan 0.000 0.445 118 E N -0.111 120.099 120.200 0.017 0.000 2.017 118 E HA -0.215 4.141 4.350 0.009 0.000 0.193 118 E C 1.384 177.998 176.600 0.023 0.000 0.997 118 E CA 1.334 57.761 56.400 0.045 0.000 0.804 118 E CB -0.099 29.660 29.700 0.098 0.000 0.757 118 E HN 0.496 nan 8.360 nan 0.000 0.448 119 D N 0.145 120.544 120.400 -0.002 0.000 2.182 119 D HA -0.155 4.490 4.640 0.009 0.000 0.201 119 D C 1.648 177.898 176.300 -0.082 0.000 0.986 119 D CA 0.955 54.941 54.000 -0.023 0.000 0.847 119 D CB -0.004 40.766 40.800 -0.050 0.000 0.942 119 D HN 0.249 nan 8.370 nan 0.000 0.467 120 L N -0.917 120.167 121.223 -0.232 0.000 2.607 120 L HA 0.232 4.578 4.340 0.009 0.000 0.228 120 L C 1.292 178.059 176.870 -0.172 0.000 1.123 120 L CA 0.149 54.630 54.840 -0.598 0.000 0.890 120 L CB -0.015 41.596 42.059 -0.746 0.000 1.103 120 L HN 0.052 nan 8.230 nan 0.000 0.468 121 G N 1.096 109.906 108.800 0.017 0.000 2.283 121 G HA2 -0.318 3.647 3.960 0.009 0.000 0.280 121 G HA3 -0.318 3.647 3.960 0.009 0.000 0.280 121 G C 0.294 175.253 174.900 0.099 0.000 1.029 121 G CA 0.434 45.604 45.100 0.117 0.000 0.840 121 G HN 0.527 nan 8.290 nan 0.000 0.505 122 C N -2.455 116.864 119.300 0.031 0.000 2.857 122 C HA 0.897 5.362 4.460 0.009 0.000 0.397 122 C C 0.735 175.774 174.990 0.082 0.000 1.558 122 C CA -1.345 57.707 59.018 0.056 0.000 1.694 122 C CB 1.483 29.222 27.740 -0.002 0.000 2.120 122 C HN 0.576 nan 8.230 nan 0.000 0.475 123 H N 0.024 119.093 119.070 -0.002 0.000 2.482 123 H HA 0.274 4.835 4.556 0.009 0.000 0.344 123 H C 0.872 176.191 175.328 -0.016 0.000 1.151 123 H CA -0.338 55.708 56.048 -0.003 0.000 1.300 123 H CB 1.323 31.088 29.762 0.004 0.000 1.494 123 H HN 0.772 nan 8.280 nan 0.000 0.542 124 M N 1.768 120.995 119.600 -0.620 0.000 2.195 124 M HA -0.202 4.284 4.480 0.009 0.000 0.260 124 M C 1.725 177.862 176.300 -0.273 0.000 1.066 124 M CA 1.486 56.542 55.300 -0.406 0.000 1.089 124 M CB -0.211 32.138 32.600 -0.418 0.000 1.377 124 M HN 0.669 nan 8.290 nan 0.000 0.411 125 D N 0.237 120.486 120.400 -0.252 0.000 2.309 125 D HA -0.155 4.491 4.640 0.009 0.000 0.212 125 D C 0.473 176.792 176.300 0.033 0.000 0.968 125 D CA 0.954 54.967 54.000 0.021 0.000 0.882 125 D CB 0.011 40.951 40.800 0.234 0.000 0.918 125 D HN 0.357 nan 8.370 nan 0.000 0.503 126 D N -0.021 120.392 120.400 0.021 0.000 2.328 126 D HA 0.063 4.709 4.640 0.009 0.000 0.221 126 D C -0.113 176.168 176.300 -0.033 0.000 1.072 126 D CA 0.113 54.119 54.000 0.010 0.000 0.850 126 D CB 1.213 42.026 40.800 0.022 0.000 0.922 126 D HN 0.035 nan 8.370 nan 0.000 0.516 127 V N 1.027 120.909 119.914 -0.053 0.000 2.531 127 V HA 0.367 4.492 4.120 0.009 0.000 0.301 127 V C -0.474 175.588 176.094 -0.054 0.000 1.034 127 V CA -0.972 61.290 62.300 -0.065 0.000 0.865 127 V CB 2.182 33.953 31.823 -0.085 0.000 0.995 127 V HN -0.099 nan 8.190 nan 0.000 0.424 128 N N 2.783 121.458 118.700 -0.041 0.000 2.225 128 N HA 0.792 5.538 4.740 0.009 0.000 0.298 128 N C -1.588 173.905 175.510 -0.030 0.000 1.076 128 N CA -0.342 52.688 53.050 -0.033 0.000 0.792 128 N CB 2.292 40.767 38.487 -0.020 0.000 1.498 128 N HN 0.407 nan 8.380 nan 0.000 0.474 129 V N 2.388 122.285 119.914 -0.028 0.000 2.789 129 V HA 0.619 4.745 4.120 0.009 0.000 0.311 129 V C -0.526 175.558 176.094 -0.017 0.000 1.073 129 V CA -0.723 61.563 62.300 -0.023 0.000 0.921 129 V CB 1.798 33.607 31.823 -0.024 0.000 1.009 129 V HN 0.849 nan 8.190 nan 0.000 0.426 130 K N 2.868 123.261 120.400 -0.012 0.000 2.469 130 K HA 0.997 5.322 4.320 0.009 0.000 0.268 130 K C -1.166 175.430 176.600 -0.006 0.000 1.027 130 K CA -0.808 55.474 56.287 -0.008 0.000 0.893 130 K CB 2.643 35.140 32.500 -0.005 0.000 1.460 130 K HN 0.912 nan 8.250 nan 0.000 0.449 131 A N 0.138 122.955 122.820 -0.005 0.000 2.566 131 A HA 0.793 5.118 4.320 0.009 0.000 0.292 131 A C -1.295 176.286 177.584 -0.005 0.000 1.112 131 A CA -0.552 51.482 52.037 -0.006 0.000 0.707 131 A CB 2.126 21.123 19.000 -0.005 0.000 1.302 131 A HN 0.728 nan 8.150 nan 0.000 0.409 132 T N -0.202 114.348 114.554 -0.007 0.000 2.886 132 T HA 0.639 4.995 4.350 0.009 0.000 0.330 132 T C -0.493 174.199 174.700 -0.014 0.000 1.488 132 T CA 0.333 62.429 62.100 -0.007 0.000 1.054 132 T CB 1.326 70.191 68.868 -0.004 0.000 1.348 132 T HN 1.718 nan 8.240 nan 0.000 0.489 133 T N -0.156 114.390 114.554 -0.014 0.000 2.944 133 T HA 0.555 4.911 4.350 0.009 0.000 0.284 133 T C 0.963 175.647 174.700 -0.027 0.000 1.010 133 T CA -0.114 61.975 62.100 -0.019 0.000 1.025 133 T CB 1.193 70.056 68.868 -0.009 0.000 1.079 133 T HN 0.723 nan 8.240 nan 0.000 0.516 134 T N -1.115 113.414 114.554 -0.042 0.000 3.264 134 T HA 0.232 4.587 4.350 0.009 0.000 0.257 134 T C 0.046 174.727 174.700 -0.031 0.000 0.976 134 T CA -0.654 61.417 62.100 -0.048 0.000 0.908 134 T CB -0.662 68.152 68.868 -0.090 0.000 1.082 134 T HN 0.762 nan 8.240 nan 0.000 0.567 135 E N 2.230 122.419 120.200 -0.018 0.000 2.183 135 E HA -0.229 4.126 4.350 0.009 0.000 0.196 135 E C 0.306 176.902 176.600 -0.006 0.000 1.364 135 E CA 0.509 56.904 56.400 -0.009 0.000 0.700 135 E CB -1.189 28.507 29.700 -0.007 0.000 1.106 135 E HN 0.593 nan 8.360 nan 0.000 0.347 136 K N -2.782 117.616 120.400 -0.004 0.000 3.547 136 K HA -0.214 4.112 4.320 0.009 0.000 0.309 136 K C 0.597 177.198 176.600 0.000 0.000 1.324 136 K CA 1.175 57.465 56.287 0.005 0.000 0.988 136 K CB -1.441 31.066 32.500 0.011 0.000 1.261 136 K HN 0.401 nan 8.250 nan 0.000 0.444 137 L N 0.817 122.030 121.223 -0.015 0.000 2.357 137 L HA 0.498 4.844 4.340 0.009 0.000 0.273 137 L C 1.356 178.199 176.870 -0.045 0.000 1.080 137 L CA 0.624 55.453 54.840 -0.018 0.000 0.803 137 L CB 1.264 43.311 42.059 -0.020 0.000 1.174 137 L HN 0.433 nan 8.230 nan 0.000 0.443 138 G N 1.705 110.493 108.800 -0.019 0.000 2.782 138 G HA2 -0.334 3.632 3.960 0.009 0.000 0.228 138 G HA3 -0.334 3.632 3.960 0.009 0.000 0.228 138 G C 0.058 174.962 174.900 0.007 0.000 1.372 138 G CA 0.267 45.350 45.100 -0.028 0.000 0.862 138 G HN 0.823 nan 8.290 nan 0.000 0.547 139 F N -0.507 119.473 119.950 0.051 0.000 2.269 139 F HA 0.041 4.572 4.527 0.006 0.000 0.301 139 F C 2.569 178.412 175.800 0.071 0.000 1.082 139 F CA 2.193 60.228 58.000 0.057 0.000 1.360 139 F CB -1.312 37.716 39.000 0.046 0.000 1.041 139 F HN 0.717 nan 8.300 nan 0.000 0.512 140 T N -1.842 112.420 114.554 -0.485 0.000 2.809 140 T HA 0.103 4.458 4.350 0.009 0.000 0.260 140 T C 2.305 176.972 174.700 -0.055 0.000 1.039 140 T CA 0.826 62.762 62.100 -0.273 0.000 1.141 140 T CB -1.412 67.189 68.868 -0.446 0.000 0.869 140 T HN 0.375 nan 8.240 nan 0.000 0.437 141 G N 1.396 110.147 108.800 -0.081 0.000 2.448 141 G HA2 -0.162 3.804 3.960 0.009 0.000 0.219 141 G HA3 -0.162 3.804 3.960 0.009 0.000 0.219 141 G C 1.771 176.696 174.900 0.043 0.000 1.127 141 G CA 0.084 45.177 45.100 -0.012 0.000 0.766 141 G HN 0.486 nan 8.290 nan 0.000 0.552 142 R N -0.149 120.395 120.500 0.073 0.000 2.310 142 R HA 0.201 4.546 4.340 0.009 0.000 0.202 142 R C 1.717 178.108 176.300 0.152 0.000 0.933 142 R CA 0.445 56.608 56.100 0.105 0.000 1.054 142 R CB 0.140 30.509 30.300 0.116 0.000 0.985 142 R HN 0.361 nan 8.270 nan 0.000 0.489 143 G N 1.572 110.493 108.800 0.202 0.000 2.143 143 G HA2 -0.305 3.660 3.960 0.009 0.000 0.248 143 G HA3 -0.305 3.660 3.960 0.009 0.000 0.248 143 G C 0.493 175.680 174.900 0.478 0.000 0.991 143 G CA 0.474 45.761 45.100 0.313 0.000 0.689 143 G HN 0.452 nan 8.290 nan 0.000 0.522 144 E N -0.462 119.978 120.200 0.401 0.000 2.285 144 E HA 0.368 4.724 4.350 0.009 0.000 0.194 144 E C 1.521 178.325 176.600 0.340 0.000 0.997 144 E CA 0.661 57.288 56.400 0.379 0.000 0.845 144 E CB 0.280 30.155 29.700 0.293 0.000 0.782 144 E HN 0.897 nan 8.360 nan 0.000 0.491 145 G N 0.047 109.013 108.800 0.277 0.000 2.488 145 G HA2 0.505 4.471 3.960 0.009 0.000 0.301 145 G HA3 0.505 4.471 3.960 0.009 0.000 0.301 145 G C -1.649 173.163 174.900 -0.147 0.000 1.339 145 G CA -0.913 44.083 45.100 -0.172 0.000 0.803 145 G HN -0.026 nan 8.290 nan 0.000 0.482 146 I N 0.330 120.753 120.570 -0.244 0.000 2.689 146 I HA 0.702 4.877 4.170 0.009 0.000 0.299 146 I C 0.327 176.423 176.117 -0.035 0.000 1.059 146 I CA -0.954 60.266 61.300 -0.134 0.000 1.055 146 I CB 2.157 40.029 38.000 -0.212 0.000 1.243 146 I HN 0.820 nan 8.210 nan 0.000 0.425 147 A N 3.850 126.646 122.820 -0.039 0.000 2.435 147 A HA 0.878 5.204 4.320 0.009 0.000 0.296 147 A C -1.441 176.055 177.584 -0.146 0.000 1.147 147 A CA -0.511 51.465 52.037 -0.101 0.000 0.775 147 A CB 1.998 21.024 19.000 0.043 0.000 1.340 147 A HN 0.805 nan 8.150 nan 0.000 0.427 148 C N -0.143 119.001 119.300 -0.260 0.000 3.181 148 C HA 0.665 5.131 4.460 0.009 0.000 0.362 148 C C -1.346 173.573 174.990 -0.118 0.000 1.125 148 C CA -0.371 58.561 59.018 -0.144 0.000 1.265 148 C CB 0.831 28.488 27.740 -0.138 0.000 1.632 148 C HN 0.936 nan 8.230 nan 0.000 0.525 149 E N 1.972 122.185 120.200 0.022 0.000 2.299 149 E HA 0.805 5.161 4.350 0.009 0.000 0.265 149 E C -0.775 175.819 176.600 -0.011 0.000 0.911 149 E CA -0.605 55.842 56.400 0.079 0.000 0.789 149 E CB 2.265 32.100 29.700 0.224 0.000 1.246 149 E HN 0.983 nan 8.360 nan 0.000 0.427 150 A N 0.816 123.583 122.820 -0.090 0.000 2.589 150 A HA 0.605 4.930 4.320 0.009 0.000 0.296 150 A C -1.159 176.390 177.584 -0.058 0.000 1.062 150 A CA -0.701 51.299 52.037 -0.061 0.000 0.686 150 A CB 1.313 20.271 19.000 -0.069 0.000 1.282 150 A HN 0.364 nan 8.150 nan 0.000 0.404 151 V N -1.690 118.230 119.914 0.010 0.000 2.914 151 V HA 1.039 5.164 4.120 0.009 0.000 0.314 151 V C -0.070 176.034 176.094 0.017 0.000 1.084 151 V CA -0.298 62.030 62.300 0.047 0.000 0.963 151 V CB 1.249 33.126 31.823 0.090 0.000 1.025 151 V HN 2.395 nan 8.190 nan 0.000 0.432 152 A N 3.289 126.123 122.820 0.022 0.000 2.539 152 A HA 0.913 5.239 4.320 0.009 0.000 0.296 152 A C -1.422 176.178 177.584 0.026 0.000 1.073 152 A CA -0.702 51.341 52.037 0.010 0.000 0.700 152 A CB 2.019 21.017 19.000 -0.004 0.000 1.296 152 A HN 1.386 nan 8.150 nan 0.000 0.405 153 L N 2.243 123.484 121.223 0.031 0.000 2.376 153 L HA 0.642 4.988 4.340 0.009 0.000 0.275 153 L C -1.438 175.476 176.870 0.074 0.000 0.987 153 L CA -0.535 54.334 54.840 0.048 0.000 0.828 153 L CB 1.197 43.284 42.059 0.046 0.000 1.249 153 L HN 0.738 nan 8.230 nan 0.000 0.409 154 L N 4.834 126.113 121.223 0.092 0.000 2.334 154 L HA 0.598 4.943 4.340 0.009 0.000 0.270 154 L C -0.266 176.719 176.870 0.192 0.000 1.018 154 L CA -0.670 54.267 54.840 0.161 0.000 0.811 154 L CB 2.078 44.211 42.059 0.124 0.000 1.271 154 L HN 0.543 nan 8.230 nan 0.000 0.443 155 I N 0.000 120.709 120.570 0.232 0.000 2.984 155 I HA 0.000 4.176 4.170 0.009 0.000 0.288 155 I CA 0.000 61.406 61.300 0.177 0.000 1.566 155 I CB 0.000 38.079 38.000 0.132 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494