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 1pkp_1_A DATA FIRST_RESID 4 DATA SEQUENCE INPNKLELEE RVVAVNRVAK VVKGGRRLRF SALVVVGDKN GHVGFGTGKA DATA SEQUENCE QEVPEAIRKA IEDAKKNLIE VPIVGTTIPH EVIGHFGAGE IILKPASEGT DATA SEQUENCE GVIAGGPARA VLELAGISDI LSKSIGSNTP INMVRATFDG LKQLK 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.089 176.117 -0.047 0.000 1.063 4 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 4 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 5 N N 6.411 125.072 118.700 -0.066 0.000 2.437 5 N HA 0.400 5.133 4.740 -0.012 0.000 0.243 5 N C -2.060 173.411 175.510 -0.065 0.000 1.041 5 N CA -2.187 50.832 53.050 -0.052 0.000 0.940 5 N CB 1.513 39.975 38.487 -0.042 0.000 1.133 5 N HN 0.170 nan 8.380 nan 0.000 0.506 6 P HA -0.086 nan 4.420 nan 0.000 0.216 6 P C 0.311 177.587 177.300 -0.040 0.000 1.150 6 P CA 1.209 64.283 63.100 -0.044 0.000 0.843 6 P CB 0.250 31.933 31.700 -0.028 0.000 0.787 7 N N -0.982 117.697 118.700 -0.034 0.000 2.520 7 N HA -0.077 4.656 4.740 -0.012 0.000 0.185 7 N C 1.178 176.670 175.510 -0.030 0.000 1.068 7 N CA 0.808 53.842 53.050 -0.027 0.000 0.911 7 N CB -0.378 38.096 38.487 -0.022 0.000 0.961 7 N HN 0.229 nan 8.380 nan 0.000 0.446 8 K N -0.323 120.052 120.400 -0.042 0.000 2.393 8 K HA 0.203 4.516 4.320 -0.012 0.000 0.193 8 K C -0.174 176.397 176.600 -0.048 0.000 1.026 8 K CA 0.211 56.472 56.287 -0.044 0.000 1.064 8 K CB 0.516 32.985 32.500 -0.053 0.000 0.833 8 K HN 0.118 nan 8.250 nan 0.000 0.521 9 L N 0.707 121.899 121.223 -0.052 0.000 2.334 9 L HA 0.341 4.674 4.340 -0.012 0.000 0.273 9 L C -0.474 176.385 176.870 -0.018 0.000 1.013 9 L CA -0.996 53.816 54.840 -0.046 0.000 0.816 9 L CB 1.769 43.782 42.059 -0.075 0.000 1.278 9 L HN -0.171 nan 8.230 nan 0.000 0.431 10 E N 2.423 122.621 120.200 -0.002 0.000 2.081 10 E HA 0.469 4.812 4.350 -0.012 0.000 0.281 10 E C -1.267 175.341 176.600 0.014 0.000 0.986 10 E CA -0.056 56.346 56.400 0.004 0.000 0.796 10 E CB 0.796 30.500 29.700 0.007 0.000 1.085 10 E HN 0.326 nan 8.360 nan 0.000 0.398 11 L N 3.208 124.439 121.223 0.013 0.000 2.307 11 L HA 0.428 4.761 4.340 -0.012 0.000 0.284 11 L C 0.372 177.255 176.870 0.022 0.000 1.023 11 L CA -0.785 54.069 54.840 0.023 0.000 0.810 11 L CB 1.667 43.739 42.059 0.022 0.000 1.231 11 L HN 0.496 nan 8.230 nan 0.000 0.423 12 E N 2.800 123.016 120.200 0.028 0.000 2.331 12 E HA 0.212 4.555 4.350 -0.012 0.000 0.272 12 E C -1.015 175.602 176.600 0.028 0.000 1.036 12 E CA -0.419 55.996 56.400 0.024 0.000 0.864 12 E CB 0.934 30.649 29.700 0.025 0.000 1.035 12 E HN 0.524 nan 8.360 nan 0.000 0.408 13 E N 4.008 124.221 120.200 0.021 0.000 2.191 13 E HA 0.367 4.710 4.350 -0.012 0.000 0.263 13 E C -0.837 175.775 176.600 0.021 0.000 0.881 13 E CA -0.618 55.795 56.400 0.022 0.000 0.757 13 E CB 1.851 31.559 29.700 0.013 0.000 1.147 13 E HN 0.319 nan 8.360 nan 0.000 0.414 14 R N 1.557 122.074 120.500 0.028 0.000 2.664 14 R HA 0.517 4.850 4.340 -0.012 0.000 0.286 14 R C -0.813 175.501 176.300 0.024 0.000 0.967 14 R CA -1.004 55.110 56.100 0.024 0.000 0.933 14 R CB 2.024 32.340 30.300 0.027 0.000 1.146 14 R HN 0.242 nan 8.270 nan 0.000 0.468 15 V N 3.226 123.150 119.914 0.016 0.000 2.350 15 V HA 0.097 4.210 4.120 -0.012 0.000 0.276 15 V C 0.907 177.010 176.094 0.016 0.000 1.028 15 V CA -0.213 62.096 62.300 0.015 0.000 0.860 15 V CB 1.492 33.319 31.823 0.006 0.000 0.990 15 V HN 0.670 nan 8.190 nan 0.000 0.453 16 V N 3.710 123.636 119.914 0.019 0.000 2.685 16 V HA 0.415 4.528 4.120 -0.012 0.000 0.244 16 V C 0.846 176.947 176.094 0.012 0.000 1.054 16 V CA 1.320 63.628 62.300 0.013 0.000 1.076 16 V CB 0.447 32.276 31.823 0.010 0.000 0.725 16 V HN 0.893 nan 8.190 nan 0.000 0.467 17 A N -0.683 122.148 122.820 0.017 0.000 2.574 17 A HA 0.752 5.065 4.320 -0.012 0.000 0.297 17 A C -1.544 176.060 177.584 0.034 0.000 1.062 17 A CA -0.355 51.695 52.037 0.022 0.000 0.686 17 A CB 2.157 21.168 19.000 0.019 0.000 1.285 17 A HN -0.029 nan 8.150 nan 0.000 0.403 18 V N 2.559 122.500 119.914 0.046 0.000 2.569 18 V HA 0.462 4.575 4.120 -0.012 0.000 0.301 18 V C -1.086 175.068 176.094 0.100 0.000 1.044 18 V CA -0.865 61.480 62.300 0.076 0.000 0.874 18 V CB 2.030 33.894 31.823 0.068 0.000 1.002 18 V HN 0.856 nan 8.190 nan 0.000 0.424 19 N N 4.026 122.796 118.700 0.117 0.000 2.321 19 N HA 0.702 5.435 4.740 -0.012 0.000 0.299 19 N C -0.489 175.082 175.510 0.101 0.000 1.048 19 N CA -0.639 52.466 53.050 0.092 0.000 0.836 19 N CB 1.930 40.444 38.487 0.045 0.000 1.269 19 N HN 0.650 nan 8.380 nan 0.000 0.486 20 R N 0.828 121.346 120.500 0.029 0.000 1.018 20 R HA -0.089 4.244 4.340 -0.012 0.000 0.429 20 R C -1.432 174.706 176.300 -0.271 0.000 1.320 20 R CA -0.020 55.997 56.100 -0.138 0.000 0.762 20 R CB -1.054 29.085 30.300 -0.269 0.000 2.713 20 R HN 0.474 nan 8.270 nan 0.000 0.517 21 V N 1.264 121.103 119.914 -0.124 0.000 7.017 21 V HA 0.128 4.241 4.120 -0.012 0.000 0.051 21 V C -0.946 175.125 176.094 -0.037 0.000 0.780 21 V CA 0.346 62.596 62.300 -0.084 0.000 0.682 21 V CB -0.332 31.502 31.823 0.018 0.000 1.271 21 V HN 0.848 nan 8.190 nan 0.000 0.707 22 A N 1.911 124.730 122.820 -0.001 0.000 3.026 22 A HA 0.354 4.667 4.320 -0.012 0.000 0.272 22 A C 1.196 178.783 177.584 0.004 0.000 1.782 22 A CA 0.487 52.524 52.037 0.001 0.000 1.451 22 A CB -0.688 18.319 19.000 0.012 0.000 1.081 22 A HN 0.577 nan 8.150 nan 0.000 0.611 23 K N -0.611 119.783 120.400 -0.011 0.000 3.952 23 K HA -0.267 4.046 4.320 -0.012 0.000 0.313 23 K C 0.880 177.489 176.600 0.014 0.000 0.719 23 K CA 2.264 58.546 56.287 -0.009 0.000 1.186 23 K CB -1.726 30.769 32.500 -0.007 0.000 1.126 23 K HN 1.004 nan 8.250 nan 0.000 0.691 24 V N 2.535 122.461 119.914 0.021 0.000 2.288 24 V HA 0.230 4.343 4.120 -0.012 0.000 0.266 24 V C 1.317 177.437 176.094 0.042 0.000 1.048 24 V CA 0.214 62.532 62.300 0.031 0.000 0.842 24 V CB 1.093 32.928 31.823 0.021 0.000 1.064 24 V HN 0.247 nan 8.190 nan 0.000 0.472 25 V N 3.186 123.139 119.914 0.065 0.000 2.685 25 V HA 0.298 4.411 4.120 -0.012 0.000 0.244 25 V C 1.667 177.790 176.094 0.049 0.000 1.054 25 V CA 1.148 63.489 62.300 0.069 0.000 1.076 25 V CB -0.978 30.916 31.823 0.118 0.000 0.725 25 V HN 0.915 nan 8.190 nan 0.000 0.467 26 K N 0.566 120.995 120.400 0.049 0.000 3.495 26 K HA -0.159 4.154 4.320 -0.012 0.000 0.315 26 K C 0.655 177.270 176.600 0.025 0.000 1.301 26 K CA 1.054 57.361 56.287 0.034 0.000 0.985 26 K CB -1.639 30.874 32.500 0.023 0.000 1.244 26 K HN 1.304 nan 8.250 nan 0.000 0.433 27 G N -0.873 107.944 108.800 0.028 0.000 2.026 27 G HA2 0.444 4.397 3.960 -0.012 0.000 0.208 27 G HA3 0.444 4.397 3.960 -0.012 0.000 0.208 27 G C -0.328 174.567 174.900 -0.008 0.000 1.640 27 G CA -0.110 44.986 45.100 -0.006 0.000 0.946 27 G HN 0.481 nan 8.290 nan 0.000 0.709 28 G N 1.452 110.234 108.800 -0.029 0.000 2.635 28 G HA2 0.905 4.858 3.960 -0.012 0.000 0.194 28 G HA3 0.905 4.858 3.960 -0.012 0.000 0.194 28 G C -1.096 173.783 174.900 -0.035 0.000 1.198 28 G CA 0.122 45.224 45.100 0.003 0.000 0.972 28 G HN 1.430 nan 8.290 nan 0.000 0.520 29 R N -0.039 120.547 120.500 0.143 0.000 2.668 29 R HA 0.764 5.097 4.340 -0.012 0.000 0.272 29 R C -0.926 175.607 176.300 0.389 0.000 1.019 29 R CA -0.843 55.386 56.100 0.215 0.000 0.894 29 R CB 1.059 31.406 30.300 0.079 0.000 1.228 29 R HN 0.882 nan 8.270 nan 0.000 0.460 30 R N 2.219 123.010 120.500 0.484 0.000 1.973 30 R HA -0.101 4.232 4.340 -0.012 0.000 0.378 30 R C 0.028 176.308 176.300 -0.032 0.000 1.052 30 R CA 0.466 56.692 56.100 0.210 0.000 0.609 30 R CB -1.034 29.322 30.300 0.093 0.000 2.153 30 R HN 0.780 nan 8.270 nan 0.000 0.471 31 L N -1.556 119.633 121.223 -0.057 0.000 1.985 31 L HA -0.132 4.202 4.340 -0.012 0.000 0.500 31 L C -0.626 176.108 176.870 -0.227 0.000 0.806 31 L CA 1.761 56.515 54.840 -0.143 0.000 3.284 31 L CB -0.635 41.327 42.059 -0.162 0.000 0.688 31 L HN 0.606 nan 8.230 nan 0.000 0.790 32 R N -0.304 119.899 120.500 -0.496 0.000 2.584 32 R HA 0.675 5.008 4.340 -0.012 0.000 0.276 32 R C -1.701 174.321 176.300 -0.463 0.000 1.046 32 R CA -0.205 55.729 56.100 -0.277 0.000 0.906 32 R CB 1.491 31.701 30.300 -0.150 0.000 1.215 32 R HN 0.037 nan 8.270 nan 0.000 0.449 33 F N 1.172 121.122 119.950 0.001 0.000 2.588 33 F HA 0.589 5.109 4.527 -0.012 0.000 0.314 33 F C -0.233 175.568 175.800 0.002 0.000 1.069 33 F CA -0.624 57.376 58.000 0.001 0.000 0.931 33 F CB 2.682 41.683 39.000 0.001 0.000 1.260 33 F HN 0.547 nan 8.300 nan 0.000 0.465 34 S N 0.928 116.732 115.700 0.174 0.000 2.521 34 S HA 0.950 5.413 4.470 -0.012 0.000 0.295 34 S C -0.930 173.729 174.600 0.098 0.000 1.098 34 S CA -0.778 57.485 58.200 0.105 0.000 0.999 34 S CB 1.765 65.001 63.200 0.060 0.000 1.034 34 S HN 0.940 nan 8.310 nan 0.000 0.483 35 A N 1.866 124.727 122.820 0.068 0.000 2.356 35 A HA 0.855 5.168 4.320 -0.012 0.000 0.323 35 A C -1.087 176.522 177.584 0.041 0.000 1.119 35 A CA -0.821 51.246 52.037 0.049 0.000 0.790 35 A CB 1.242 20.261 19.000 0.031 0.000 1.273 35 A HN 1.066 nan 8.150 nan 0.000 0.452 36 L N 2.110 123.356 121.223 0.039 0.000 2.341 36 L HA 0.778 5.111 4.340 -0.012 0.000 0.278 36 L C -1.192 175.704 176.870 0.045 0.000 1.005 36 L CA -0.350 54.519 54.840 0.048 0.000 0.818 36 L CB 1.767 43.848 42.059 0.037 0.000 1.259 36 L HN 0.447 nan 8.230 nan 0.000 0.418 37 V N 5.287 125.235 119.914 0.057 0.000 2.789 37 V HA 0.653 4.766 4.120 -0.012 0.000 0.311 37 V C -0.838 175.304 176.094 0.080 0.000 1.073 37 V CA -0.628 61.701 62.300 0.048 0.000 0.921 37 V CB 2.432 34.270 31.823 0.025 0.000 1.009 37 V HN 0.547 nan 8.190 nan 0.000 0.426 38 V N 4.879 124.844 119.914 0.084 0.000 2.604 38 V HA 0.711 4.824 4.120 -0.012 0.000 0.305 38 V C -0.372 175.781 176.094 0.098 0.000 1.043 38 V CA -0.605 61.772 62.300 0.127 0.000 0.888 38 V CB 2.017 33.923 31.823 0.137 0.000 0.995 38 V HN 0.763 nan 8.190 nan 0.000 0.429 39 V N 1.354 121.332 119.914 0.107 0.000 2.864 39 V HA 1.150 5.263 4.120 -0.012 0.000 0.314 39 V C 0.030 176.186 176.094 0.104 0.000 1.073 39 V CA -0.167 62.180 62.300 0.079 0.000 0.956 39 V CB 1.584 33.438 31.823 0.052 0.000 1.023 39 V HN 1.246 nan 8.190 nan 0.000 0.435 40 G N 1.667 110.518 108.800 0.084 0.000 2.466 40 G HA2 0.529 4.482 3.960 -0.012 0.000 0.291 40 G HA3 0.529 4.482 3.960 -0.012 0.000 0.291 40 G C -1.067 173.878 174.900 0.075 0.000 1.460 40 G CA 0.162 45.320 45.100 0.095 0.000 0.791 40 G HN 1.064 nan 8.290 nan 0.000 0.505 41 D N -1.181 119.272 120.400 0.089 0.000 2.501 41 D HA 0.127 4.761 4.640 -0.012 0.000 0.224 41 D C 0.786 177.121 176.300 0.058 0.000 1.202 41 D CA -0.404 53.641 54.000 0.075 0.000 0.829 41 D CB 0.172 41.034 40.800 0.103 0.000 1.023 41 D HN 0.636 nan 8.370 nan 0.000 0.499 42 K N -0.174 120.250 120.400 0.041 0.000 3.193 42 K HA -0.251 4.062 4.320 -0.012 0.000 0.294 42 K C 0.203 176.810 176.600 0.011 0.000 1.185 42 K CA 1.097 57.395 56.287 0.019 0.000 0.866 42 K CB -1.852 30.657 32.500 0.016 0.000 1.227 42 K HN 0.396 nan 8.250 nan 0.000 0.467 43 N N -0.687 118.026 118.700 0.021 0.000 2.536 43 N HA 0.160 4.893 4.740 -0.012 0.000 0.286 43 N C 0.274 175.726 175.510 -0.097 0.000 1.577 43 N CA 0.650 53.702 53.050 0.003 0.000 0.883 43 N CB 0.869 39.392 38.487 0.060 0.000 1.390 43 N HN 0.341 nan 8.380 nan 0.000 0.491 44 G N 1.467 110.174 108.800 -0.155 0.000 2.132 44 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.228 44 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.228 44 G C -0.773 173.841 174.900 -0.476 0.000 1.000 44 G CA -0.109 44.808 45.100 -0.305 0.000 0.693 44 G HN 0.633 nan 8.290 nan 0.000 0.515 45 H N -1.144 117.927 119.070 0.001 0.000 2.924 45 H HA 0.584 5.139 4.556 -0.002 0.000 0.333 45 H C -0.107 175.246 175.328 0.042 0.000 0.979 45 H CA -0.411 55.649 56.048 0.020 0.000 1.326 45 H CB 2.099 31.875 29.762 0.023 0.000 1.600 45 H HN 0.601 nan 8.280 nan 0.000 0.520 46 V N 0.812 120.819 119.914 0.156 0.000 2.962 46 V HA 1.011 5.124 4.120 -0.012 0.000 0.313 46 V C 0.238 176.562 176.094 0.384 0.000 1.099 46 V CA -0.839 61.589 62.300 0.213 0.000 0.971 46 V CB 2.083 34.014 31.823 0.180 0.000 1.028 46 V HN 0.869 nan 8.190 nan 0.000 0.430 47 G N 1.296 110.332 108.800 0.393 0.000 2.704 47 G HA2 0.811 4.764 3.960 -0.012 0.000 0.293 47 G HA3 0.811 4.764 3.960 -0.012 0.000 0.293 47 G C -1.583 173.397 174.900 0.134 0.000 1.421 47 G CA -0.628 44.655 45.100 0.305 0.000 0.870 47 G HN 1.340 nan 8.290 nan 0.000 0.492 48 F N -0.474 119.265 119.950 -0.352 0.000 2.611 48 F HA 0.960 5.484 4.527 -0.005 0.000 0.324 48 F C 0.139 175.794 175.800 -0.242 0.000 1.061 48 F CA -1.238 56.590 58.000 -0.287 0.000 0.954 48 F CB 2.042 40.796 39.000 -0.411 0.000 1.301 48 F HN 0.877 nan 8.300 nan 0.000 0.482 49 G N -0.085 108.633 108.800 -0.137 0.000 2.692 49 G HA2 0.559 4.513 3.960 -0.012 0.000 0.291 49 G HA3 0.559 4.513 3.960 -0.012 0.000 0.291 49 G C -2.005 172.880 174.900 -0.025 0.000 1.423 49 G CA -0.912 44.067 45.100 -0.203 0.000 0.843 49 G HN 0.797 nan 8.290 nan 0.000 0.486 50 T N -0.859 113.667 114.554 -0.047 0.000 2.893 50 T HA 0.805 5.148 4.350 -0.012 0.000 0.291 50 T C -0.033 174.662 174.700 -0.009 0.000 1.028 50 T CA -0.021 62.080 62.100 0.002 0.000 0.995 50 T CB 1.890 70.766 68.868 0.014 0.000 1.051 50 T HN 1.179 nan 8.240 nan 0.000 0.470 51 G N 1.711 110.517 108.800 0.011 0.000 2.659 51 G HA2 0.723 4.676 3.960 -0.012 0.000 0.296 51 G HA3 0.723 4.676 3.960 -0.012 0.000 0.296 51 G C -1.852 173.067 174.900 0.032 0.000 1.369 51 G CA -0.786 44.322 45.100 0.012 0.000 0.937 51 G HN 0.559 nan 8.290 nan 0.000 0.485 52 K N -0.126 120.295 120.400 0.035 0.000 2.468 52 K HA 0.791 5.104 4.320 -0.012 0.000 0.252 52 K C -0.751 175.884 176.600 0.059 0.000 0.932 52 K CA -0.690 55.628 56.287 0.053 0.000 0.794 52 K CB 2.634 35.155 32.500 0.034 0.000 1.241 52 K HN 0.981 nan 8.250 nan 0.000 0.428 53 A N 1.073 123.950 122.820 0.095 0.000 2.540 53 A HA 0.213 4.526 4.320 -0.012 0.000 0.291 53 A C -0.370 177.312 177.584 0.163 0.000 1.083 53 A CA -0.544 51.549 52.037 0.094 0.000 0.650 53 A CB 1.378 20.420 19.000 0.070 0.000 1.292 53 A HN 0.646 nan 8.150 nan 0.000 0.435 54 Q N 0.337 120.227 119.800 0.150 0.000 2.432 54 Q HA 0.154 4.487 4.340 -0.012 0.000 0.205 54 Q C -0.039 176.166 176.000 0.341 0.000 0.945 54 Q CA 1.799 57.732 55.803 0.217 0.000 0.924 54 Q CB 0.123 28.931 28.738 0.117 0.000 1.016 54 Q HN 0.650 nan 8.270 nan 0.000 0.503 55 E N -0.854 119.452 120.200 0.176 0.000 2.183 55 E HA 0.177 4.520 4.350 -0.012 0.000 0.271 55 E C 0.387 176.871 176.600 -0.193 0.000 0.919 55 E CA -0.310 56.085 56.400 -0.008 0.000 0.781 55 E CB 2.016 31.708 29.700 -0.015 0.000 1.140 55 E HN -0.053 nan 8.360 nan 0.000 0.402 56 V N 4.254 123.822 119.914 -0.577 0.000 2.282 56 V HA -0.221 3.892 4.120 -0.012 0.000 0.249 56 V C -1.096 174.888 176.094 -0.184 0.000 1.057 56 V CA 1.982 64.028 62.300 -0.422 0.000 1.032 56 V CB -1.191 30.346 31.823 -0.476 0.000 0.645 56 V HN 0.634 nan 8.190 nan 0.000 0.447 57 P HA -0.119 nan 4.420 nan 0.000 0.216 57 P C 1.786 179.056 177.300 -0.050 0.000 1.153 57 P CA 1.163 64.214 63.100 -0.081 0.000 0.848 57 P CB -0.008 31.649 31.700 -0.071 0.000 0.787 58 E N -0.502 119.675 120.200 -0.038 0.000 2.077 58 E HA -0.155 4.188 4.350 -0.012 0.000 0.193 58 E C 2.033 178.630 176.600 -0.004 0.000 0.989 58 E CA 1.443 57.835 56.400 -0.014 0.000 0.800 58 E CB -0.638 29.062 29.700 0.001 0.000 0.746 58 E HN 0.091 nan 8.360 nan 0.000 0.452 59 A N 1.026 123.849 122.820 0.004 0.000 1.933 59 A HA -0.151 4.162 4.320 -0.012 0.000 0.218 59 A C 2.257 179.845 177.584 0.006 0.000 1.175 59 A CA 1.069 53.120 52.037 0.024 0.000 0.628 59 A CB -0.558 18.479 19.000 0.061 0.000 0.814 59 A HN 0.186 nan 8.150 nan 0.000 0.444 60 I N -1.131 119.432 120.570 -0.012 0.000 2.286 60 I HA -0.207 3.956 4.170 -0.012 0.000 0.245 60 I C 2.670 178.780 176.117 -0.012 0.000 1.104 60 I CA 1.463 62.756 61.300 -0.012 0.000 1.397 60 I CB -0.334 37.652 38.000 -0.024 0.000 1.072 60 I HN 0.387 nan 8.210 nan 0.000 0.417 61 R N 1.675 122.166 120.500 -0.015 0.000 2.105 61 R HA -0.206 4.127 4.340 -0.012 0.000 0.239 61 R C 2.145 178.437 176.300 -0.014 0.000 1.135 61 R CA 1.660 57.751 56.100 -0.014 0.000 0.967 61 R CB -0.017 30.274 30.300 -0.015 0.000 0.861 61 R HN 0.253 nan 8.270 nan 0.000 0.442 62 K N -0.289 120.104 120.400 -0.012 0.000 2.103 62 K HA 0.015 4.328 4.320 -0.012 0.000 0.204 62 K C 2.027 178.614 176.600 -0.022 0.000 1.052 62 K CA 1.132 57.411 56.287 -0.014 0.000 0.945 62 K CB -0.020 32.476 32.500 -0.006 0.000 0.722 62 K HN 0.226 nan 8.250 nan 0.000 0.443 63 A N 1.119 123.930 122.820 -0.016 0.000 1.930 63 A HA -0.124 4.189 4.320 -0.012 0.000 0.217 63 A C 2.057 179.623 177.584 -0.031 0.000 1.175 63 A CA 1.216 53.240 52.037 -0.022 0.000 0.627 63 A CB -0.538 18.460 19.000 -0.002 0.000 0.815 63 A HN 0.171 nan 8.150 nan 0.000 0.443 64 I N -0.616 119.941 120.570 -0.021 0.000 2.252 64 I HA -0.225 3.938 4.170 -0.012 0.000 0.245 64 I C 2.493 178.591 176.117 -0.031 0.000 1.102 64 I CA 1.374 62.662 61.300 -0.021 0.000 1.385 64 I CB -0.425 37.567 38.000 -0.012 0.000 1.064 64 I HN 0.407 nan 8.210 nan 0.000 0.414 65 E N 0.567 120.748 120.200 -0.032 0.000 2.077 65 E HA -0.287 4.056 4.350 -0.012 0.000 0.193 65 E C 1.646 178.214 176.600 -0.054 0.000 0.989 65 E CA 1.728 58.107 56.400 -0.036 0.000 0.800 65 E CB -0.122 29.559 29.700 -0.031 0.000 0.746 65 E HN 0.446 nan 8.360 nan 0.000 0.452 66 D N 0.268 120.626 120.400 -0.070 0.000 2.084 66 D HA -0.135 4.498 4.640 -0.012 0.000 0.194 66 D C 1.928 178.135 176.300 -0.155 0.000 0.990 66 D CA 1.596 55.530 54.000 -0.110 0.000 0.826 66 D CB -0.046 40.683 40.800 -0.119 0.000 0.971 66 D HN 0.141 nan 8.370 nan 0.000 0.453 67 A N 0.435 123.167 122.820 -0.147 0.000 1.917 67 A HA -0.243 4.070 4.320 -0.012 0.000 0.219 67 A C 2.084 179.614 177.584 -0.091 0.000 1.182 67 A CA 1.716 53.661 52.037 -0.153 0.000 0.633 67 A CB -0.588 18.370 19.000 -0.071 0.000 0.819 67 A HN 0.229 nan 8.150 nan 0.000 0.448 68 K N -0.600 119.765 120.400 -0.057 0.000 2.360 68 K HA -0.074 4.239 4.320 -0.012 0.000 0.201 68 K C 1.462 178.036 176.600 -0.042 0.000 1.046 68 K CA 1.264 57.530 56.287 -0.034 0.000 0.945 68 K CB -0.062 32.421 32.500 -0.028 0.000 0.750 68 K HN 0.430 nan 8.250 nan 0.000 0.464 69 K N 0.113 120.472 120.400 -0.067 0.000 2.404 69 K HA 0.065 4.379 4.320 -0.012 0.000 0.194 69 K C 0.135 176.691 176.600 -0.073 0.000 1.023 69 K CA 0.211 56.460 56.287 -0.063 0.000 1.094 69 K CB 0.465 32.923 32.500 -0.071 0.000 0.841 69 K HN 0.019 nan 8.250 nan 0.000 0.523 70 N N 0.851 119.492 118.700 -0.099 0.000 2.497 70 N HA 0.087 4.820 4.740 -0.012 0.000 0.284 70 N C -1.176 174.331 175.510 -0.006 0.000 1.459 70 N CA -0.278 52.701 53.050 -0.118 0.000 0.899 70 N CB 0.563 38.851 38.487 -0.331 0.000 1.316 70 N HN -0.039 nan 8.380 nan 0.000 0.500 71 L N 1.885 123.137 121.223 0.049 0.000 2.367 71 L HA 0.404 4.737 4.340 -0.012 0.000 0.275 71 L C 0.520 177.496 176.870 0.176 0.000 1.129 71 L CA -0.252 54.666 54.840 0.131 0.000 0.839 71 L CB 0.189 42.300 42.059 0.086 0.000 1.133 71 L HN 0.224 nan 8.230 nan 0.000 0.453 72 I N -0.303 120.403 120.570 0.227 0.000 3.133 72 I HA 0.657 4.820 4.170 -0.012 0.000 0.311 72 I C -0.562 175.628 176.117 0.122 0.000 1.072 72 I CA -0.888 60.508 61.300 0.161 0.000 1.015 72 I CB 2.069 40.142 38.000 0.121 0.000 1.233 72 I HN 0.551 nan 8.210 nan 0.000 0.473 73 E N 1.779 122.008 120.200 0.049 0.000 2.222 73 E HA 0.627 4.970 4.350 -0.012 0.000 0.267 73 E C -1.858 174.671 176.600 -0.119 0.000 0.884 73 E CA -0.774 55.586 56.400 -0.067 0.000 0.764 73 E CB 2.577 32.282 29.700 0.008 0.000 1.169 73 E HN 0.553 nan 8.360 nan 0.000 0.413 74 V N 5.745 125.547 119.914 -0.187 0.000 2.540 74 V HA 0.415 4.528 4.120 -0.012 0.000 0.302 74 V C -2.201 173.808 176.094 -0.142 0.000 1.035 74 V CA -1.685 60.522 62.300 -0.155 0.000 0.873 74 V CB 1.705 33.423 31.823 -0.175 0.000 0.992 74 V HN 0.675 nan 8.190 nan 0.000 0.428 75 P HA 0.400 nan 4.420 nan 0.000 0.271 75 P C -0.987 176.260 177.300 -0.089 0.000 1.226 75 P CA 0.084 63.134 63.100 -0.083 0.000 0.765 75 P CB 1.079 32.747 31.700 -0.053 0.000 0.835 76 I N 3.074 123.599 120.570 -0.075 0.000 2.498 76 I HA 0.250 4.413 4.170 -0.012 0.000 0.290 76 I C -0.296 175.794 176.117 -0.045 0.000 1.032 76 I CA -1.038 60.222 61.300 -0.066 0.000 1.073 76 I CB 2.557 40.516 38.000 -0.068 0.000 1.251 76 I HN 0.032 nan 8.210 nan 0.000 0.426 77 V N 6.347 126.239 119.914 -0.036 0.000 2.313 77 V HA 0.655 4.768 4.120 -0.012 0.000 0.278 77 V C 0.841 176.923 176.094 -0.021 0.000 1.017 77 V CA 0.393 62.680 62.300 -0.022 0.000 0.823 77 V CB 0.204 32.018 31.823 -0.014 0.000 1.010 77 V HN 1.130 nan 8.190 nan 0.000 0.443 78 G N 5.485 114.275 108.800 -0.018 0.000 2.950 78 G HA2 -0.341 3.612 3.960 -0.012 0.000 0.299 78 G HA3 -0.341 3.612 3.960 -0.012 0.000 0.299 78 G C 0.856 175.744 174.900 -0.019 0.000 1.310 78 G CA 1.008 46.099 45.100 -0.016 0.000 0.994 78 G HN 1.345 nan 8.290 nan 0.000 0.575 79 T N -2.486 112.055 114.554 -0.021 0.000 3.091 79 T HA 0.601 4.944 4.350 -0.012 0.000 0.277 79 T C 0.489 175.171 174.700 -0.030 0.000 0.996 79 T CA 1.439 63.525 62.100 -0.023 0.000 0.897 79 T CB 0.885 69.742 68.868 -0.018 0.000 1.109 79 T HN 1.195 nan 8.240 nan 0.000 0.534 80 T N 1.577 116.111 114.554 -0.034 0.000 2.669 80 T HA 0.733 5.076 4.350 -0.012 0.000 0.283 80 T C -1.211 173.457 174.700 -0.054 0.000 1.019 80 T CA -1.061 61.014 62.100 -0.041 0.000 1.039 80 T CB 1.177 70.026 68.868 -0.031 0.000 1.374 80 T HN 0.446 nan 8.240 nan 0.000 0.523 81 I N 0.663 121.193 120.570 -0.067 0.000 2.488 81 I HA 0.564 4.727 4.170 -0.012 0.000 0.299 81 I C -1.688 174.379 176.117 -0.084 0.000 0.984 81 I CA -2.524 58.717 61.300 -0.098 0.000 1.250 81 I CB 1.834 39.752 38.000 -0.137 0.000 1.389 81 I HN 0.385 nan 8.210 nan 0.000 0.488 82 P HA -0.113 nan 4.420 nan 0.000 0.225 82 P C -0.257 177.085 177.300 0.069 0.000 1.148 82 P CA 1.525 64.623 63.100 -0.003 0.000 0.779 82 P CB -0.185 31.541 31.700 0.043 0.000 0.780 83 H N -3.317 115.741 119.070 -0.021 0.000 2.921 83 H HA 0.297 4.846 4.556 -0.012 0.000 0.287 83 H C -1.144 174.172 175.328 -0.019 0.000 1.434 83 H CA -0.836 55.202 56.048 -0.017 0.000 1.178 83 H CB 0.169 29.924 29.762 -0.012 0.000 1.836 83 H HN -0.142 nan 8.280 nan 0.000 0.495 84 E N 0.769 121.055 120.200 0.143 0.000 2.398 84 E HA 0.410 4.753 4.350 -0.012 0.000 0.263 84 E C -0.593 176.075 176.600 0.113 0.000 1.046 84 E CA -0.401 56.043 56.400 0.073 0.000 0.908 84 E CB 2.111 31.849 29.700 0.063 0.000 0.963 84 E HN 0.288 nan 8.360 nan 0.000 0.431 85 V N 3.212 123.140 119.914 0.023 0.000 3.077 85 V HA 0.366 4.479 4.120 -0.012 0.000 0.299 85 V C -1.501 174.573 176.094 -0.033 0.000 1.276 85 V CA -0.601 61.709 62.300 0.015 0.000 0.993 85 V CB 2.093 33.886 31.823 -0.049 0.000 1.076 85 V HN 0.504 nan 8.190 nan 0.000 0.434 86 I N 4.071 124.607 120.570 -0.057 0.000 2.418 86 I HA 0.589 4.752 4.170 -0.012 0.000 0.287 86 I C 0.604 176.547 176.117 -0.290 0.000 1.008 86 I CA -0.466 60.718 61.300 -0.193 0.000 1.104 86 I CB 1.928 39.786 38.000 -0.237 0.000 1.264 86 I HN 0.716 nan 8.210 nan 0.000 0.438 87 G N 5.034 113.688 108.800 -0.243 0.000 2.377 87 G HA2 0.524 4.477 3.960 -0.012 0.000 0.299 87 G HA3 0.524 4.477 3.960 -0.012 0.000 0.299 87 G C -0.709 174.071 174.900 -0.201 0.000 1.150 87 G CA -0.200 44.825 45.100 -0.124 0.000 0.847 87 G HN 0.663 nan 8.290 nan 0.000 0.501 88 H N 0.873 120.003 119.070 0.100 0.000 2.934 88 H HA 0.360 4.909 4.556 -0.012 0.000 0.340 88 H C -1.901 173.526 175.328 0.166 0.000 1.008 88 H CA -0.480 55.622 56.048 0.090 0.000 1.317 88 H CB 2.282 32.068 29.762 0.040 0.000 1.670 88 H HN 0.415 nan 8.280 nan 0.000 0.516 89 F N 1.817 121.836 119.950 0.114 0.000 2.787 89 F HA 0.397 4.917 4.527 -0.011 0.000 0.340 89 F C 0.693 176.526 175.800 0.055 0.000 1.232 89 F CA 0.795 58.845 58.000 0.082 0.000 1.051 89 F CB 0.892 39.931 39.000 0.064 0.000 1.330 89 F HN 0.891 nan 8.300 nan 0.000 0.522 90 G N 3.742 112.536 108.800 -0.010 0.000 2.565 90 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.295 90 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.295 90 G C 0.859 175.806 174.900 0.078 0.000 1.165 90 G CA 0.338 45.471 45.100 0.055 0.000 0.977 90 G HN 1.647 nan 8.290 nan 0.000 0.546 91 A N 0.926 123.803 122.820 0.096 0.000 2.251 91 A HA 0.606 4.919 4.320 -0.012 0.000 0.209 91 A C 1.398 179.027 177.584 0.074 0.000 1.187 91 A CA 1.681 53.758 52.037 0.068 0.000 0.823 91 A CB -0.459 18.573 19.000 0.053 0.000 0.846 91 A HN 2.092 nan 8.150 nan 0.000 0.486 92 G N -0.453 108.409 108.800 0.104 0.000 2.371 92 G HA2 0.524 4.477 3.960 -0.012 0.000 0.326 92 G HA3 0.524 4.477 3.960 -0.012 0.000 0.326 92 G C -0.756 174.196 174.900 0.087 0.000 1.127 92 G CA -0.340 44.807 45.100 0.080 0.000 0.885 92 G HN 0.271 nan 8.290 nan 0.000 0.477 93 E N 1.216 121.440 120.200 0.040 0.000 2.311 93 E HA 0.494 4.838 4.350 -0.012 0.000 0.281 93 E C -1.878 174.695 176.600 -0.044 0.000 0.905 93 E CA -0.664 55.733 56.400 -0.005 0.000 0.778 93 E CB 2.164 31.884 29.700 0.034 0.000 1.240 93 E HN 0.430 nan 8.360 nan 0.000 0.410 94 I N 5.397 125.914 120.570 -0.089 0.000 2.656 94 I HA 0.427 4.591 4.170 -0.012 0.000 0.292 94 I C -1.418 174.642 176.117 -0.096 0.000 1.144 94 I CA -0.919 60.339 61.300 -0.070 0.000 1.038 94 I CB 1.383 39.354 38.000 -0.050 0.000 1.244 94 I HN 0.575 nan 8.210 nan 0.000 0.420 95 I N 7.438 127.966 120.570 -0.070 0.000 2.385 95 I HA 0.368 4.531 4.170 -0.012 0.000 0.294 95 I C -0.765 175.321 176.117 -0.052 0.000 0.988 95 I CA -0.371 60.891 61.300 -0.063 0.000 1.265 95 I CB 1.290 39.264 38.000 -0.042 0.000 1.388 95 I HN 0.317 nan 8.210 nan 0.000 0.480 96 L N 6.815 128.005 121.223 -0.054 0.000 2.362 96 L HA 0.589 4.922 4.340 -0.012 0.000 0.275 96 L C -0.574 176.269 176.870 -0.045 0.000 0.998 96 L CA -0.723 54.084 54.840 -0.055 0.000 0.820 96 L CB 1.521 43.535 42.059 -0.075 0.000 1.270 96 L HN 0.534 nan 8.230 nan 0.000 0.415 97 K N 3.122 123.500 120.400 -0.038 0.000 2.422 97 K HA 0.528 4.841 4.320 -0.012 0.000 0.251 97 K C -2.678 173.904 176.600 -0.029 0.000 0.933 97 K CA -1.933 54.339 56.287 -0.026 0.000 0.798 97 K CB 2.305 34.797 32.500 -0.013 0.000 1.238 97 K HN 0.172 nan 8.250 nan 0.000 0.428 98 P HA -0.021 nan 4.420 nan 0.000 0.265 98 P C -1.346 175.944 177.300 -0.016 0.000 1.187 98 P CA 0.131 63.218 63.100 -0.022 0.000 0.766 98 P CB 0.688 32.383 31.700 -0.009 0.000 0.820 99 A N 2.010 124.819 122.820 -0.018 0.000 2.498 99 A HA 0.657 4.970 4.320 -0.012 0.000 0.298 99 A C -0.237 177.339 177.584 -0.012 0.000 1.075 99 A CA -0.467 51.562 52.037 -0.014 0.000 0.714 99 A CB 1.040 20.030 19.000 -0.016 0.000 1.299 99 A HN 0.497 nan 8.150 nan 0.000 0.407 100 S N 0.777 116.472 115.700 -0.009 0.000 2.603 100 S HA 0.382 4.845 4.470 -0.012 0.000 0.268 100 S C 0.157 174.752 174.600 -0.009 0.000 1.317 100 S CA -0.529 57.666 58.200 -0.008 0.000 1.012 100 S CB 0.771 63.968 63.200 -0.006 0.000 0.926 100 S HN 0.743 nan 8.310 nan 0.000 0.539 101 E N 0.555 120.750 120.200 -0.009 0.000 2.558 101 E HA 0.200 4.543 4.350 -0.012 0.000 0.255 101 E C 1.278 177.874 176.600 -0.008 0.000 0.968 101 E CA 1.601 57.996 56.400 -0.009 0.000 0.939 101 E CB 0.097 29.793 29.700 -0.007 0.000 0.921 101 E HN 1.128 nan 8.360 nan 0.000 0.477 102 G N 3.618 112.414 108.800 -0.008 0.000 2.278 102 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.210 102 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.210 102 G C 1.200 176.096 174.900 -0.008 0.000 1.000 102 G CA 0.399 45.495 45.100 -0.007 0.000 0.635 102 G HN 0.547 nan 8.290 nan 0.000 0.495 103 T N 0.661 115.209 114.554 -0.009 0.000 2.674 103 T HA 0.385 4.728 4.350 -0.012 0.000 0.265 103 T C 1.746 176.440 174.700 -0.010 0.000 1.039 103 T CA 2.468 64.563 62.100 -0.009 0.000 1.150 103 T CB -0.517 68.345 68.868 -0.011 0.000 0.864 103 T HN 2.276 nan 8.240 nan 0.000 0.427 104 G N -0.177 108.616 108.800 -0.012 0.000 2.541 104 G HA2 -0.042 3.911 3.960 -0.012 0.000 0.686 104 G HA3 -0.042 3.911 3.960 -0.012 0.000 0.686 104 G C -0.870 174.021 174.900 -0.015 0.000 1.286 104 G CA -0.724 44.369 45.100 -0.012 0.000 0.894 104 G HN 0.343 nan 8.290 nan 0.000 0.575 105 V N 1.702 121.606 119.914 -0.015 0.000 2.322 105 V HA 0.304 4.417 4.120 -0.012 0.000 0.258 105 V C 0.538 176.622 176.094 -0.016 0.000 1.074 105 V CA -0.627 61.662 62.300 -0.018 0.000 0.909 105 V CB 0.842 32.655 31.823 -0.018 0.000 1.090 105 V HN 0.542 nan 8.190 nan 0.000 0.486 106 I N 5.277 125.837 120.570 -0.017 0.000 2.260 106 I HA 0.628 4.791 4.170 -0.012 0.000 0.297 106 I C 0.545 176.651 176.117 -0.017 0.000 1.143 106 I CA 0.295 61.587 61.300 -0.015 0.000 1.271 106 I CB 0.057 38.049 38.000 -0.014 0.000 1.461 106 I HN 0.672 nan 8.210 nan 0.000 0.530 107 A N 4.301 127.112 122.820 -0.016 0.000 2.612 107 A HA 0.781 5.094 4.320 -0.012 0.000 0.293 107 A C -0.059 177.517 177.584 -0.013 0.000 1.075 107 A CA -0.474 51.553 52.037 -0.017 0.000 0.680 107 A CB 0.923 19.910 19.000 -0.021 0.000 1.279 107 A HN 0.594 nan 8.150 nan 0.000 0.411 108 G N -0.286 108.506 108.800 -0.013 0.000 2.527 108 G HA2 0.456 4.409 3.960 -0.012 0.000 0.248 108 G HA3 0.456 4.409 3.960 -0.012 0.000 0.248 108 G C 1.169 176.063 174.900 -0.010 0.000 1.231 108 G CA 0.366 45.460 45.100 -0.011 0.000 0.838 108 G HN 1.724 nan 8.290 nan 0.000 0.570 109 G N 1.693 110.489 108.800 -0.007 0.000 2.556 109 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.220 109 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.220 109 G C -0.130 174.767 174.900 -0.006 0.000 1.156 109 G CA 1.482 46.579 45.100 -0.005 0.000 0.766 109 G HN 0.567 nan 8.290 nan 0.000 0.583 110 P HA 0.068 nan 4.420 nan 0.000 0.217 110 P C 2.116 179.407 177.300 -0.014 0.000 1.151 110 P CA 1.751 64.843 63.100 -0.014 0.000 0.828 110 P CB -0.097 31.589 31.700 -0.023 0.000 0.788 111 A N -0.147 122.663 122.820 -0.018 0.000 1.897 111 A HA -0.151 4.162 4.320 -0.012 0.000 0.215 111 A C 2.399 179.975 177.584 -0.014 0.000 1.181 111 A CA 1.248 53.273 52.037 -0.020 0.000 0.620 111 A CB -1.118 17.867 19.000 -0.025 0.000 0.821 111 A HN -0.012 nan 8.150 nan 0.000 0.443 112 R N -0.241 120.252 120.500 -0.012 0.000 2.105 112 R HA -0.144 4.189 4.340 -0.012 0.000 0.239 112 R C 2.248 178.547 176.300 -0.001 0.000 1.135 112 R CA 1.428 57.522 56.100 -0.009 0.000 0.967 112 R CB -0.384 29.911 30.300 -0.007 0.000 0.861 112 R HN 0.456 nan 8.270 nan 0.000 0.442 113 A N 0.119 122.943 122.820 0.006 0.000 1.883 113 A HA -0.134 4.179 4.320 -0.012 0.000 0.217 113 A C 2.238 179.842 177.584 0.034 0.000 1.186 113 A CA 1.800 53.849 52.037 0.019 0.000 0.624 113 A CB -0.594 18.419 19.000 0.022 0.000 0.822 113 A HN 0.222 nan 8.150 nan 0.000 0.444 114 V N -0.241 119.696 119.914 0.039 0.000 2.270 114 V HA -0.202 3.911 4.120 -0.012 0.000 0.245 114 V C 2.491 178.590 176.094 0.008 0.000 1.043 114 V CA 1.711 64.049 62.300 0.063 0.000 1.014 114 V CB -0.862 31.006 31.823 0.075 0.000 0.645 114 V HN 0.445 nan 8.190 nan 0.000 0.447 115 L N 0.117 121.329 121.223 -0.019 0.000 2.012 115 L HA -0.167 4.166 4.340 -0.012 0.000 0.210 115 L C 2.507 179.361 176.870 -0.027 0.000 1.073 115 L CA 1.756 56.573 54.840 -0.039 0.000 0.748 115 L CB -1.329 40.706 42.059 -0.040 0.000 0.891 115 L HN 0.436 nan 8.230 nan 0.000 0.431 116 E N -0.692 119.502 120.200 -0.011 0.000 2.051 116 E HA -0.202 4.141 4.350 -0.012 0.000 0.192 116 E C 2.298 178.900 176.600 0.003 0.000 0.991 116 E CA 0.919 57.316 56.400 -0.005 0.000 0.799 116 E CB -0.206 29.494 29.700 0.001 0.000 0.748 116 E HN 0.408 nan 8.360 nan 0.000 0.449 117 L N 0.423 121.657 121.223 0.017 0.000 2.275 117 L HA -0.090 4.243 4.340 -0.012 0.000 0.215 117 L C 2.438 179.323 176.870 0.024 0.000 1.119 117 L CA 0.524 55.383 54.840 0.032 0.000 0.790 117 L CB -0.340 41.754 42.059 0.058 0.000 0.919 117 L HN 0.142 nan 8.230 nan 0.000 0.443 118 A N -0.325 122.494 122.820 -0.003 0.000 2.014 118 A HA 0.125 4.438 4.320 -0.012 0.000 0.218 118 A C 1.758 179.318 177.584 -0.041 0.000 1.163 118 A CA 1.205 53.220 52.037 -0.037 0.000 0.652 118 A CB -0.337 18.610 19.000 -0.089 0.000 0.808 118 A HN 0.515 nan 8.150 nan 0.000 0.449 119 G N -1.634 107.148 108.800 -0.029 0.000 2.141 119 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.164 119 G HA3 -0.136 3.817 3.960 -0.012 0.000 0.164 119 G C -0.049 174.829 174.900 -0.036 0.000 1.009 119 G CA -0.017 45.066 45.100 -0.028 0.000 0.677 119 G HN 0.376 nan 8.290 nan 0.000 0.508 120 I N 0.926 121.471 120.570 -0.041 0.000 2.440 120 I HA 0.499 4.662 4.170 -0.012 0.000 0.294 120 I C 1.212 177.310 176.117 -0.032 0.000 0.995 120 I CA -0.205 61.069 61.300 -0.044 0.000 1.306 120 I CB 1.863 39.829 38.000 -0.057 0.000 1.407 120 I HN 0.020 nan 8.210 nan 0.000 0.501 121 S N 1.863 117.546 115.700 -0.028 0.000 2.589 121 S HA 0.201 4.664 4.470 -0.012 0.000 0.235 121 S C -0.263 174.325 174.600 -0.021 0.000 1.051 121 S CA -0.220 57.968 58.200 -0.021 0.000 0.978 121 S CB 0.441 63.631 63.200 -0.016 0.000 0.929 121 S HN 0.587 nan 8.310 nan 0.000 0.523 122 D N 1.071 121.457 120.400 -0.024 0.000 2.696 122 D HA 0.584 5.217 4.640 -0.012 0.000 0.251 122 D C -1.093 175.191 176.300 -0.027 0.000 1.188 122 D CA -0.073 53.914 54.000 -0.021 0.000 0.876 122 D CB 2.303 43.092 40.800 -0.018 0.000 1.334 122 D HN 0.172 nan 8.370 nan 0.000 0.540 123 I N 1.429 121.983 120.570 -0.027 0.000 2.800 123 I HA 0.279 4.442 4.170 -0.012 0.000 0.294 123 I C -1.928 174.173 176.117 -0.027 0.000 1.538 123 I CA -0.608 60.673 61.300 -0.032 0.000 1.010 123 I CB 2.166 40.140 38.000 -0.043 0.000 1.381 123 I HN 0.185 nan 8.210 nan 0.000 0.462 124 L N 5.644 126.851 121.223 -0.026 0.000 2.307 124 L HA 0.620 4.953 4.340 -0.012 0.000 0.284 124 L C -0.439 176.415 176.870 -0.027 0.000 1.023 124 L CA -0.240 54.586 54.840 -0.023 0.000 0.810 124 L CB 1.935 43.984 42.059 -0.017 0.000 1.231 124 L HN 0.654 nan 8.230 nan 0.000 0.423 125 S N 2.529 118.214 115.700 -0.026 0.000 2.542 125 S HA 0.631 5.094 4.470 -0.012 0.000 0.293 125 S C -0.890 173.696 174.600 -0.025 0.000 1.089 125 S CA -0.945 57.237 58.200 -0.030 0.000 0.961 125 S CB 2.296 65.476 63.200 -0.033 0.000 1.062 125 S HN 0.534 nan 8.310 nan 0.000 0.483 126 K N 1.468 121.852 120.400 -0.026 0.000 2.545 126 K HA 0.374 4.687 4.320 -0.012 0.000 0.252 126 K C -0.884 175.702 176.600 -0.022 0.000 0.948 126 K CA -0.289 55.986 56.287 -0.020 0.000 0.827 126 K CB 1.864 34.355 32.500 -0.016 0.000 1.128 126 K HN 0.701 nan 8.250 nan 0.000 0.429 127 S N 4.404 120.094 115.700 -0.017 0.000 2.505 127 S HA 0.258 4.721 4.470 -0.012 0.000 0.276 127 S C 0.741 175.335 174.600 -0.008 0.000 1.274 127 S CA -0.514 57.678 58.200 -0.015 0.000 1.053 127 S CB 0.263 63.457 63.200 -0.011 0.000 0.919 127 S HN 0.534 nan 8.310 nan 0.000 0.490 128 I N 4.426 124.992 120.570 -0.007 0.000 4.009 128 I HA 0.332 4.495 4.170 -0.012 0.000 0.331 128 I C 1.028 177.153 176.117 0.013 0.000 1.462 128 I CA 0.268 61.570 61.300 0.002 0.000 1.117 128 I CB -0.090 37.908 38.000 -0.003 0.000 1.091 128 I HN 0.725 nan 8.210 nan 0.000 0.410 129 G N -0.231 108.577 108.800 0.013 0.000 2.896 129 G HA2 0.262 4.215 3.960 -0.012 0.000 0.247 129 G HA3 0.262 4.215 3.960 -0.012 0.000 0.247 129 G C -0.863 174.048 174.900 0.018 0.000 1.187 129 G CA -0.267 44.846 45.100 0.023 0.000 0.837 129 G HN -0.077 nan 8.290 nan 0.000 0.559 130 S N 0.179 115.893 115.700 0.024 0.000 2.544 130 S HA 0.078 4.541 4.470 -0.012 0.000 0.290 130 S C 0.672 175.278 174.600 0.010 0.000 1.276 130 S CA -0.200 58.011 58.200 0.019 0.000 1.075 130 S CB -0.006 63.210 63.200 0.026 0.000 0.849 130 S HN 0.416 nan 8.310 nan 0.000 0.494 131 N N 2.680 121.383 118.700 0.006 0.000 2.314 131 N HA 0.059 4.792 4.740 -0.012 0.000 0.200 131 N C 0.364 175.873 175.510 -0.002 0.000 1.135 131 N CA 0.095 53.145 53.050 -0.000 0.000 0.835 131 N CB 0.158 38.644 38.487 -0.000 0.000 0.989 131 N HN 0.764 nan 8.380 nan 0.000 0.478 132 T N -2.013 112.541 114.554 0.000 0.000 2.860 132 T HA 0.210 4.553 4.350 -0.012 0.000 0.299 132 T C -1.605 173.087 174.700 -0.013 0.000 1.045 132 T CA -1.287 60.812 62.100 -0.002 0.000 1.071 132 T CB 1.509 70.379 68.868 0.004 0.000 0.985 132 T HN -0.182 nan 8.240 nan 0.000 0.537 133 P HA -0.103 nan 4.420 nan 0.000 0.215 133 P C 1.817 179.082 177.300 -0.058 0.000 1.157 133 P CA 0.826 63.908 63.100 -0.030 0.000 0.868 133 P CB -0.166 31.524 31.700 -0.016 0.000 0.788 134 I N -1.045 119.495 120.570 -0.050 0.000 2.208 134 I HA -0.207 3.956 4.170 -0.012 0.000 0.245 134 I C 1.736 177.786 176.117 -0.112 0.000 1.097 134 I CA 1.784 63.034 61.300 -0.084 0.000 1.363 134 I CB -2.220 35.758 38.000 -0.037 0.000 1.051 134 I HN 0.017 nan 8.210 nan 0.000 0.413 135 N N 1.155 119.826 118.700 -0.048 0.000 2.106 135 N HA -0.067 4.666 4.740 -0.012 0.000 0.188 135 N C 2.005 177.487 175.510 -0.047 0.000 1.029 135 N CA 1.234 54.272 53.050 -0.020 0.000 0.848 135 N CB -0.239 38.260 38.487 0.021 0.000 1.007 135 N HN 0.389 nan 8.380 nan 0.000 0.423 136 M N 0.359 119.928 119.600 -0.052 0.000 2.117 136 M HA -0.120 4.353 4.480 -0.012 0.000 0.262 136 M C 2.147 178.392 176.300 -0.091 0.000 1.065 136 M CA 1.161 56.429 55.300 -0.053 0.000 1.114 136 M CB -0.237 32.338 32.600 -0.041 0.000 1.361 136 M HN -0.087 nan 8.290 nan 0.000 0.408 137 V N 0.228 120.048 119.914 -0.157 0.000 2.295 137 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 137 V C 2.374 178.226 176.094 -0.404 0.000 1.049 137 V CA 1.780 63.931 62.300 -0.248 0.000 1.024 137 V CB -0.642 30.994 31.823 -0.312 0.000 0.648 137 V HN 0.431 nan 8.190 nan 0.000 0.447 138 R N -0.206 119.965 120.500 -0.548 0.000 2.115 138 R HA -0.044 4.289 4.340 -0.012 0.000 0.230 138 R C 2.333 178.528 176.300 -0.176 0.000 1.111 138 R CA 1.346 57.067 56.100 -0.632 0.000 0.976 138 R CB -0.469 29.375 30.300 -0.759 0.000 0.870 138 R HN 0.541 nan 8.270 nan 0.000 0.445 139 A N 0.413 123.207 122.820 -0.042 0.000 1.897 139 A HA -0.082 4.231 4.320 -0.012 0.000 0.215 139 A C 2.158 179.761 177.584 0.030 0.000 1.181 139 A CA 1.474 53.550 52.037 0.065 0.000 0.620 139 A CB -0.572 18.459 19.000 0.051 0.000 0.821 139 A HN 0.188 nan 8.150 nan 0.000 0.443 140 T N -0.600 113.950 114.554 -0.007 0.000 2.684 140 T HA -0.138 4.205 4.350 -0.012 0.000 0.267 140 T C 1.569 176.252 174.700 -0.029 0.000 1.036 140 T CA 1.599 63.683 62.100 -0.026 0.000 1.148 140 T CB -0.444 68.405 68.868 -0.031 0.000 0.863 140 T HN 0.365 nan 8.240 nan 0.000 0.436 141 F N 1.695 121.583 119.950 -0.104 0.000 2.063 141 F HA -0.206 4.312 4.527 -0.015 0.000 0.298 141 F C 2.297 178.111 175.800 0.023 0.000 1.109 141 F CA 1.921 59.899 58.000 -0.037 0.000 1.212 141 F CB -0.539 38.421 39.000 -0.067 0.000 0.973 141 F HN 0.169 nan 8.300 nan 0.000 0.480 142 D N -0.747 119.783 120.400 0.217 0.000 2.133 142 D HA -0.164 4.469 4.640 -0.012 0.000 0.195 142 D C 2.435 178.788 176.300 0.089 0.000 0.997 142 D CA 1.645 55.763 54.000 0.198 0.000 0.840 142 D CB -0.691 40.258 40.800 0.249 0.000 0.947 142 D HN 0.302 nan 8.370 nan 0.000 0.452 143 G N 0.158 108.970 108.800 0.019 0.000 2.421 143 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.216 143 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.216 143 G C 1.721 176.576 174.900 -0.076 0.000 1.171 143 G CA 0.604 45.683 45.100 -0.035 0.000 0.775 143 G HN 0.326 nan 8.290 nan 0.000 0.543 144 L N -0.153 120.988 121.223 -0.137 0.000 2.046 144 L HA -0.065 4.268 4.340 -0.012 0.000 0.208 144 L C 2.914 179.700 176.870 -0.140 0.000 1.077 144 L CA 1.332 56.054 54.840 -0.197 0.000 0.747 144 L CB -0.330 41.514 42.059 -0.358 0.000 0.896 144 L HN 0.193 nan 8.230 nan 0.000 0.432 145 K N -0.333 120.016 120.400 -0.085 0.000 2.280 145 K HA -0.191 4.122 4.320 -0.012 0.000 0.202 145 K C 2.016 178.630 176.600 0.023 0.000 1.047 145 K CA 1.024 57.309 56.287 -0.002 0.000 0.942 145 K CB 0.008 32.558 32.500 0.084 0.000 0.739 145 K HN 0.408 nan 8.250 nan 0.000 0.457 146 Q N -0.012 119.801 119.800 0.022 0.000 2.398 146 Q HA 0.014 4.347 4.340 -0.012 0.000 0.204 146 Q C -0.187 175.845 176.000 0.052 0.000 0.932 146 Q CA -0.076 55.759 55.803 0.053 0.000 0.916 146 Q CB 0.286 29.068 28.738 0.073 0.000 1.024 146 Q HN 0.077 nan 8.270 nan 0.000 0.504 147 L N 1.474 122.677 121.223 -0.035 0.000 2.506 147 L HA -0.017 4.316 4.340 -0.012 0.000 0.281 147 L C 0.436 177.343 176.870 0.062 0.000 1.228 147 L CA 1.181 55.962 54.840 -0.098 0.000 0.850 147 L CB 0.160 42.085 42.059 -0.223 0.000 1.110 147 L HN -0.023 nan 8.230 nan 0.000 0.496 148 K N 0.000 120.542 120.400 0.237 0.000 2.780 148 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 148 K CA 0.000 56.388 56.287 0.168 0.000 0.838 148 K CB 0.000 32.594 32.500 0.157 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543