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 3kit_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 1.695 121.942 120.400 -0.255 0.000 2.739 2 K HA 0.258 4.578 4.320 0.000 0.000 0.288 2 K C -1.483 174.542 176.600 -0.959 0.000 1.142 2 K CA -0.262 55.735 56.287 -0.483 0.000 1.060 2 K CB 1.806 34.047 32.500 -0.430 0.000 1.338 2 K HN 0.638 nan 8.250 nan 0.000 0.514 3 T N 3.181 117.389 114.554 -0.577 0.000 3.855 3 T HA 0.059 4.409 4.350 0.000 0.000 0.306 3 T C 0.971 175.495 174.700 -0.294 0.000 1.575 3 T CA -0.332 61.513 62.100 -0.424 0.000 1.214 3 T CB -0.523 68.250 68.868 -0.158 0.000 1.262 3 T HN 0.379 nan 8.240 nan 0.000 0.883 4 Y N 0.246 120.542 120.300 -0.007 0.000 2.405 4 Y HA -0.111 4.439 4.550 0.000 0.000 0.282 4 Y C 1.618 177.513 175.900 -0.009 0.000 1.182 4 Y CA -0.698 57.401 58.100 -0.003 0.000 1.312 4 Y CB -1.784 36.679 38.460 0.005 0.000 0.971 4 Y HN 0.312 nan 8.280 nan 0.000 0.560 5 V N 4.772 124.816 119.914 0.216 0.000 2.963 5 V HA -0.150 3.970 4.120 0.000 0.000 0.282 5 V C -0.988 175.139 176.094 0.056 0.000 1.426 5 V CA -1.277 61.083 62.300 0.099 0.000 1.447 5 V CB 0.384 32.234 31.823 0.044 0.000 0.849 5 V HN 0.314 nan 8.190 nan 0.000 0.500 6 P HA 0.411 nan 4.420 nan 0.000 0.302 6 P C -1.063 176.246 177.300 0.015 0.000 1.307 6 P CA -0.527 62.590 63.100 0.027 0.000 0.754 6 P CB 1.010 32.723 31.700 0.021 0.000 1.298 7 K N -1.204 119.206 120.400 0.017 0.000 2.346 7 K HA 0.298 4.618 4.320 0.000 0.000 0.238 7 K C -0.094 176.517 176.600 0.018 0.000 1.039 7 K CA -0.805 55.491 56.287 0.014 0.000 0.861 7 K CB 1.074 33.583 32.500 0.015 0.000 1.278 7 K HN 0.334 nan 8.250 nan 0.000 0.460 8 Q N 1.366 121.177 119.800 0.018 0.000 2.244 8 Q HA 0.086 4.426 4.340 0.000 0.000 0.276 8 Q C -0.527 175.495 176.000 0.036 0.000 1.122 8 Q CA 0.008 55.828 55.803 0.027 0.000 0.920 8 Q CB 0.203 28.957 28.738 0.027 0.000 1.186 8 Q HN 0.169 nan 8.270 nan 0.000 0.393 9 V N 2.084 122.026 119.914 0.046 0.000 2.769 9 V HA 0.150 4.270 4.120 0.000 0.000 0.312 9 V C 0.068 176.205 176.094 0.072 0.000 1.058 9 V CA -0.942 61.391 62.300 0.055 0.000 0.952 9 V CB 1.940 33.797 31.823 0.057 0.000 1.019 9 V HN 0.680 nan 8.190 nan 0.000 0.445 10 E N 5.401 125.644 120.200 0.071 0.000 2.415 10 E HA 0.128 4.478 4.350 0.000 0.000 0.263 10 E C -2.180 174.491 176.600 0.119 0.000 0.995 10 E CA -1.061 55.388 56.400 0.083 0.000 0.915 10 E CB 0.466 30.204 29.700 0.063 0.000 0.951 10 E HN 0.457 nan 8.360 nan 0.000 0.449 11 P HA 0.075 nan 4.420 nan 0.000 0.271 11 P C -0.859 176.587 177.300 0.243 0.000 1.226 11 P CA -0.028 63.208 63.100 0.226 0.000 0.765 11 P CB 0.626 32.513 31.700 0.313 0.000 0.835 12 R N 3.200 123.844 120.500 0.240 0.000 2.254 12 R HA 0.293 4.633 4.340 0.000 0.000 0.318 12 R C -0.925 175.538 176.300 0.270 0.000 1.031 12 R CA -0.359 55.887 56.100 0.243 0.000 0.905 12 R CB 0.411 30.819 30.300 0.179 0.000 1.050 12 R HN 0.420 nan 8.270 nan 0.000 0.456 13 W N 4.427 125.746 121.300 0.031 0.000 2.391 13 W HA 0.374 5.034 4.660 0.000 0.000 0.311 13 W C -0.643 175.890 176.519 0.022 0.000 1.087 13 W CA -0.306 57.062 57.345 0.038 0.000 1.209 13 W CB 1.442 30.873 29.460 -0.049 0.000 1.273 13 W HN 0.188 nan 8.180 nan 0.000 0.482 14 V N 5.199 125.225 119.914 0.188 0.000 2.881 14 V HA 0.493 4.613 4.120 0.000 0.000 0.316 14 V C -0.643 175.495 176.094 0.073 0.000 1.070 14 V CA -1.286 61.070 62.300 0.094 0.000 0.976 14 V CB 1.981 33.813 31.823 0.015 0.000 1.038 14 V HN 0.286 nan 8.190 nan 0.000 0.446 15 L N 4.743 125.976 121.223 0.017 0.000 2.376 15 L HA 0.709 5.049 4.340 0.000 0.000 0.275 15 L C -1.087 175.768 176.870 -0.025 0.000 0.987 15 L CA -0.203 54.614 54.840 -0.039 0.000 0.828 15 L CB 1.143 43.132 42.059 -0.116 0.000 1.249 15 L HN 0.790 nan 8.230 nan 0.000 0.409 16 I N 4.079 124.641 120.570 -0.013 0.000 2.894 16 I HA 0.554 4.724 4.170 0.000 0.000 0.302 16 I C -1.987 174.137 176.117 0.012 0.000 1.188 16 I CA -0.272 61.026 61.300 -0.003 0.000 1.014 16 I CB 2.629 40.625 38.000 -0.006 0.000 1.242 16 I HN 0.717 nan 8.210 nan 0.000 0.430 17 D N 5.206 125.616 120.400 0.015 0.000 2.300 17 D HA 0.372 5.012 4.640 0.000 0.000 0.218 17 D C -1.151 175.162 176.300 0.023 0.000 1.326 17 D CA -0.149 53.867 54.000 0.027 0.000 0.942 17 D CB 1.563 42.385 40.800 0.035 0.000 1.495 17 D HN 0.632 nan 8.370 nan 0.000 0.545 18 A N 4.035 126.869 122.820 0.023 0.000 3.293 18 A HA 0.294 4.614 4.320 0.000 0.000 0.282 18 A C 1.477 179.076 177.584 0.025 0.000 1.394 18 A CA 0.066 52.115 52.037 0.019 0.000 1.118 18 A CB -0.430 18.579 19.000 0.016 0.000 1.133 18 A HN 0.632 nan 8.150 nan 0.000 0.627 19 E N 0.093 120.309 120.200 0.028 0.000 2.197 19 E HA -0.239 4.111 4.350 0.000 0.000 0.205 19 E C 1.230 177.846 176.600 0.027 0.000 1.029 19 E CA 1.784 58.203 56.400 0.031 0.000 0.828 19 E CB -0.314 29.404 29.700 0.031 0.000 0.737 19 E HN 0.450 nan 8.360 nan 0.000 0.464 20 G N 0.802 109.615 108.800 0.022 0.000 3.434 20 G HA2 0.057 4.017 3.960 0.000 0.000 0.258 20 G HA3 0.057 4.017 3.960 0.000 0.000 0.258 20 G C -0.021 174.889 174.900 0.017 0.000 1.128 20 G CA -0.509 44.602 45.100 0.019 0.000 0.792 20 G HN 0.107 nan 8.290 nan 0.000 0.539 21 K N 0.463 120.875 120.400 0.019 0.000 2.123 21 K HA 0.392 4.712 4.320 0.000 0.000 0.248 21 K C -0.229 176.383 176.600 0.020 0.000 0.969 21 K CA -0.524 55.773 56.287 0.017 0.000 0.882 21 K CB 0.895 33.404 32.500 0.015 0.000 1.080 21 K HN -0.032 nan 8.250 nan 0.000 0.441 22 T N 3.640 118.204 114.554 0.018 0.000 2.758 22 T HA 0.016 4.366 4.350 0.000 0.000 0.281 22 T C 0.285 175.001 174.700 0.027 0.000 0.963 22 T CA -0.008 62.104 62.100 0.021 0.000 1.201 22 T CB -0.357 68.521 68.868 0.016 0.000 0.906 22 T HN 0.469 nan 8.240 nan 0.000 0.528 23 L N 3.589 124.834 121.223 0.035 0.000 2.499 23 L HA 0.433 4.773 4.340 0.000 0.000 0.273 23 L C 1.137 178.035 176.870 0.046 0.000 1.195 23 L CA 1.190 56.057 54.840 0.045 0.000 0.882 23 L CB -0.189 41.906 42.059 0.060 0.000 1.133 23 L HN 0.820 nan 8.230 nan 0.000 0.483 24 G N 3.811 112.639 108.800 0.046 0.000 2.850 24 G HA2 -0.275 3.685 3.960 0.000 0.000 0.207 24 G HA3 -0.275 3.685 3.960 0.000 0.000 0.207 24 G C 1.144 176.062 174.900 0.029 0.000 1.302 24 G CA 0.254 45.380 45.100 0.045 0.000 0.832 24 G HN 0.667 nan 8.290 nan 0.000 0.543 25 R N 0.310 120.823 120.500 0.023 0.000 2.148 25 R HA 0.145 4.485 4.340 0.000 0.000 0.227 25 R C 2.596 178.903 176.300 0.012 0.000 1.103 25 R CA 1.556 57.664 56.100 0.014 0.000 0.983 25 R CB -0.226 30.081 30.300 0.011 0.000 0.874 25 R HN 0.514 nan 8.270 nan 0.000 0.451 26 L N 0.327 121.560 121.223 0.017 0.000 2.162 26 L HA 0.124 4.464 4.340 0.000 0.000 0.205 26 L C 2.229 179.107 176.870 0.013 0.000 1.086 26 L CA 1.541 56.389 54.840 0.013 0.000 0.778 26 L CB -0.466 41.604 42.059 0.018 0.000 0.928 26 L HN 0.027 nan 8.230 nan 0.000 0.446 27 A N -0.957 121.877 122.820 0.023 0.000 1.883 27 A HA -0.216 4.104 4.320 0.000 0.000 0.217 27 A C 2.293 179.886 177.584 0.016 0.000 1.186 27 A CA 2.331 54.384 52.037 0.026 0.000 0.624 27 A CB -1.387 17.639 19.000 0.044 0.000 0.822 27 A HN 0.494 nan 8.150 nan 0.000 0.444 28 T N -0.104 114.458 114.554 0.013 0.000 2.620 28 T HA -0.232 4.118 4.350 0.000 0.000 0.267 28 T C 1.945 176.641 174.700 -0.006 0.000 1.044 28 T CA 2.169 64.270 62.100 0.003 0.000 1.161 28 T CB -0.291 68.577 68.868 -0.000 0.000 0.862 28 T HN 0.616 nan 8.240 nan 0.000 0.438 29 K N 0.327 120.723 120.400 -0.007 0.000 2.001 29 K HA 0.037 4.357 4.320 0.000 0.000 0.208 29 K C 2.257 178.850 176.600 -0.013 0.000 1.048 29 K CA 1.313 57.593 56.287 -0.013 0.000 0.932 29 K CB -0.389 32.102 32.500 -0.015 0.000 0.715 29 K HN 0.356 nan 8.250 nan 0.000 0.437 30 I N 1.460 122.023 120.570 -0.012 0.000 2.315 30 I HA -0.326 3.844 4.170 0.000 0.000 0.251 30 I C 2.522 178.629 176.117 -0.018 0.000 1.125 30 I CA 1.102 62.391 61.300 -0.019 0.000 1.392 30 I CB -0.517 37.472 38.000 -0.018 0.000 1.065 30 I HN 0.197 nan 8.210 nan 0.000 0.424 31 A N 1.182 123.998 122.820 -0.008 0.000 1.840 31 A HA -0.177 4.143 4.320 0.000 0.000 0.214 31 A C 2.420 179.999 177.584 -0.009 0.000 1.198 31 A CA 2.215 54.249 52.037 -0.006 0.000 0.608 31 A CB -1.264 17.735 19.000 -0.001 0.000 0.839 31 A HN 0.460 nan 8.150 nan 0.000 0.443 32 T N -1.088 113.455 114.554 -0.017 0.000 2.946 32 T HA -0.105 4.245 4.350 0.000 0.000 0.271 32 T C 1.528 176.258 174.700 0.051 0.000 1.104 32 T CA 1.443 63.524 62.100 -0.031 0.000 1.114 32 T CB -0.239 68.604 68.868 -0.042 0.000 0.867 32 T HN 0.116 nan 8.240 nan 0.000 0.513 33 L N -0.213 121.051 121.223 0.069 0.000 2.102 33 L HA 0.233 4.573 4.340 0.000 0.000 0.202 33 L C 2.256 179.190 176.870 0.106 0.000 1.076 33 L CA 0.842 55.768 54.840 0.143 0.000 0.761 33 L CB -0.821 41.244 42.059 0.011 0.000 0.921 33 L HN 0.156 nan 8.230 nan 0.000 0.444 34 L N -0.121 121.109 121.223 0.011 0.000 2.013 34 L HA -0.172 4.168 4.340 0.000 0.000 0.212 34 L C 1.073 177.943 176.870 0.001 0.000 1.073 34 L CA 1.433 56.248 54.840 -0.042 0.000 0.753 34 L CB -1.029 40.992 42.059 -0.064 0.000 0.890 34 L HN 0.258 nan 8.230 nan 0.000 0.432 35 R N -0.175 120.349 120.500 0.040 0.000 2.265 35 R HA 0.335 4.675 4.340 0.000 0.000 0.314 35 R C 0.651 177.008 176.300 0.096 0.000 1.053 35 R CA 0.092 56.270 56.100 0.131 0.000 0.931 35 R CB 0.098 30.482 30.300 0.139 0.000 1.024 35 R HN 0.195 nan 8.270 nan 0.000 0.457 36 G N 2.599 111.497 108.800 0.164 0.000 2.726 36 G HA2 -0.095 3.865 3.960 0.000 0.000 0.283 36 G HA3 -0.095 3.865 3.960 0.000 0.000 0.283 36 G C 0.469 175.309 174.900 -0.099 0.000 0.689 36 G CA -0.042 45.016 45.100 -0.071 0.000 2.087 36 G HN 0.605 nan 8.290 nan 0.000 0.546 37 K N 0.203 120.384 120.400 -0.366 0.000 2.374 37 K HA 0.096 4.416 4.320 0.000 0.000 0.202 37 K C 1.732 178.133 176.600 -0.330 0.000 1.040 37 K CA -0.169 55.796 56.287 -0.537 0.000 1.085 37 K CB 0.193 32.269 32.500 -0.707 0.000 0.873 37 K HN 0.742 nan 8.250 nan 0.000 0.539 38 H N -0.656 118.359 119.070 -0.092 0.000 2.520 38 H HA 0.087 4.643 4.556 0.000 0.000 0.279 38 H C -0.023 175.294 175.328 -0.019 0.000 0.990 38 H CA -0.239 55.772 56.048 -0.061 0.000 1.288 38 H CB 0.027 29.766 29.762 -0.037 0.000 1.446 38 H HN -0.044 nan 8.280 nan 0.000 0.538 39 R N 2.466 122.788 120.500 -0.297 0.000 2.349 39 R HA 0.281 4.621 4.340 0.000 0.000 0.299 39 R C -2.000 174.293 176.300 -0.011 0.000 1.027 39 R CA -1.750 54.316 56.100 -0.057 0.000 0.958 39 R CB 0.369 30.641 30.300 -0.047 0.000 1.047 39 R HN -0.063 nan 8.270 nan 0.000 0.468 40 P HA -0.142 nan 4.420 nan 0.000 0.229 40 P C -0.532 176.811 177.300 0.073 0.000 1.150 40 P CA 0.896 64.023 63.100 0.045 0.000 0.765 40 P CB 0.185 31.907 31.700 0.036 0.000 0.783 41 D N -1.358 119.087 120.400 0.075 0.000 2.348 41 D HA -0.093 4.547 4.640 0.000 0.000 0.216 41 D C 0.699 177.056 176.300 0.095 0.000 0.970 41 D CA -0.034 54.007 54.000 0.068 0.000 0.889 41 D CB -0.657 40.172 40.800 0.048 0.000 0.912 41 D HN 0.303 nan 8.370 nan 0.000 0.524 42 W N 2.477 123.725 121.300 -0.087 0.000 2.444 42 W HA -0.218 4.442 4.660 0.000 0.000 0.338 42 W C -0.979 175.499 176.519 -0.069 0.000 0.760 42 W CA 0.635 57.925 57.345 -0.092 0.000 0.756 42 W CB 0.017 29.419 29.460 -0.098 0.000 0.961 42 W HN -0.094 nan 8.180 nan 0.000 0.540 43 T N 7.753 121.819 114.554 -0.813 0.000 2.963 43 T HA 0.139 4.489 4.350 0.000 0.000 0.328 43 T C -0.988 172.981 174.700 -1.218 0.000 1.048 43 T CA -1.039 60.572 62.100 -0.815 0.000 1.033 43 T CB 1.682 70.328 68.868 -0.371 0.000 1.010 43 T HN 0.299 nan 8.240 nan 0.000 0.469 44 P HA -0.158 nan 4.420 nan 0.000 0.219 44 P C 0.626 177.675 177.300 -0.419 0.000 1.146 44 P CA 1.295 63.850 63.100 -0.908 0.000 0.808 44 P CB 0.053 31.492 31.700 -0.435 0.000 0.779 45 N N -1.346 117.151 118.700 -0.339 0.000 2.251 45 N HA 0.124 4.864 4.740 0.000 0.000 0.217 45 N C 0.969 176.383 175.510 -0.160 0.000 1.124 45 N CA -0.342 52.594 53.050 -0.190 0.000 0.843 45 N CB 0.517 38.920 38.487 -0.140 0.000 1.024 45 N HN -0.053 nan 8.380 nan 0.000 0.501 46 V N -0.911 118.886 119.914 -0.196 0.000 3.408 46 V HA 0.537 4.657 4.120 0.000 0.000 0.263 46 V C -0.124 175.915 176.094 -0.092 0.000 1.503 46 V CA 0.472 62.697 62.300 -0.126 0.000 1.046 46 V CB 0.004 31.755 31.823 -0.120 0.000 0.851 46 V HN 0.403 nan 8.190 nan 0.000 0.435 47 A N 1.729 124.488 122.820 -0.101 0.000 2.451 47 A HA -0.095 4.225 4.320 0.000 0.000 0.273 47 A C -0.152 177.413 177.584 -0.032 0.000 1.384 47 A CA 1.038 53.041 52.037 -0.057 0.000 0.719 47 A CB -2.049 16.916 19.000 -0.058 0.000 1.146 47 A HN 1.373 nan 8.150 nan 0.000 0.353 48 M N -0.102 119.492 119.600 -0.011 0.000 3.200 48 M HA 0.605 5.085 4.480 0.000 0.000 0.335 48 M C 0.362 176.690 176.300 0.047 0.000 1.446 48 M CA -0.003 55.311 55.300 0.023 0.000 0.691 48 M CB 0.285 32.892 32.600 0.012 0.000 1.409 48 M HN 1.390 nan 8.290 nan 0.000 0.488 49 G N -0.975 107.845 108.800 0.034 0.000 2.667 49 G HA2 0.631 4.591 3.960 0.000 0.000 0.310 49 G HA3 0.631 4.591 3.960 0.000 0.000 0.310 49 G C -0.912 174.029 174.900 0.069 0.000 1.259 49 G CA -0.682 44.453 45.100 0.059 0.000 1.019 49 G HN 0.341 nan 8.290 nan 0.000 0.496 50 D N -0.859 119.623 120.400 0.135 0.000 2.354 50 D HA 0.078 4.718 4.640 0.000 0.000 0.238 50 D C -0.801 175.444 176.300 -0.092 0.000 1.250 50 D CA 0.729 54.779 54.000 0.084 0.000 0.911 50 D CB 0.893 41.733 40.800 0.066 0.000 1.163 50 D HN 0.009 nan 8.370 nan 0.000 0.456 51 F N 0.734 120.439 119.950 -0.409 0.000 2.300 51 F HA 0.162 4.689 4.527 0.000 0.000 0.364 51 F C 0.032 175.517 175.800 -0.525 0.000 1.090 51 F CA -0.628 56.923 58.000 -0.749 0.000 1.200 51 F CB 0.797 38.694 39.000 -1.838 0.000 1.493 51 F HN -0.121 nan 8.300 nan 0.000 0.518 52 V N 4.302 124.088 119.914 -0.213 0.000 2.508 52 V HA 0.166 4.286 4.120 0.000 0.000 0.281 52 V C 0.039 176.092 176.094 -0.068 0.000 1.041 52 V CA -0.362 61.873 62.300 -0.108 0.000 1.016 52 V CB 1.094 32.860 31.823 -0.095 0.000 0.984 52 V HN 0.264 nan 8.190 nan 0.000 0.478 53 V N 6.179 126.114 119.914 0.035 0.000 2.304 53 V HA 0.285 4.405 4.120 0.000 0.000 0.278 53 V C -0.062 176.101 176.094 0.114 0.000 1.018 53 V CA -0.553 61.836 62.300 0.147 0.000 0.814 53 V CB 1.591 33.570 31.823 0.261 0.000 1.021 53 V HN 0.600 nan 8.190 nan 0.000 0.440 54 V N 5.960 125.948 119.914 0.122 0.000 2.408 54 V HA 0.303 4.423 4.120 0.000 0.000 0.267 54 V C 0.312 176.518 176.094 0.187 0.000 1.047 54 V CA -0.111 62.251 62.300 0.102 0.000 0.937 54 V CB 1.672 33.531 31.823 0.059 0.000 0.999 54 V HN 0.593 nan 8.190 nan 0.000 0.472 55 V N 5.841 125.835 119.914 0.133 0.000 2.863 55 V HA 0.391 4.511 4.120 0.000 0.000 0.307 55 V C 0.851 177.022 176.094 0.127 0.000 1.061 55 V CA -0.358 62.037 62.300 0.157 0.000 1.024 55 V CB 1.316 33.196 31.823 0.094 0.000 1.049 55 V HN 1.133 nan 8.190 nan 0.000 0.471 56 N N 2.627 121.409 118.700 0.135 0.000 2.607 56 N HA -0.191 4.549 4.740 0.000 0.000 0.285 56 N C 0.223 175.786 175.510 0.089 0.000 1.151 56 N CA 0.276 53.387 53.050 0.101 0.000 0.749 56 N CB -0.220 38.310 38.487 0.072 0.000 0.923 56 N HN 0.952 nan 8.380 nan 0.000 0.552 57 A N 3.004 125.883 122.820 0.100 0.000 2.790 57 A HA 0.256 4.576 4.320 0.000 0.000 0.225 57 A C 0.665 178.288 177.584 0.065 0.000 1.904 57 A CA 0.930 53.014 52.037 0.078 0.000 0.878 57 A CB -0.132 18.913 19.000 0.076 0.000 1.774 57 A HN 0.913 nan 8.150 nan 0.000 0.714 58 D N -2.660 117.776 120.400 0.060 0.000 4.393 58 D HA -0.305 4.335 4.640 0.000 0.000 0.300 58 D C 0.019 176.346 176.300 0.046 0.000 2.390 58 D CA 1.286 55.318 54.000 0.053 0.000 1.054 58 D CB -0.486 40.344 40.800 0.049 0.000 1.107 58 D HN 0.769 nan 8.370 nan 0.000 1.279 59 K N -2.017 118.407 120.400 0.039 0.000 3.517 59 K HA -0.255 4.065 4.320 0.000 0.000 0.320 59 K C 0.748 177.367 176.600 0.033 0.000 0.769 59 K CA 1.780 58.087 56.287 0.033 0.000 1.397 59 K CB -2.366 30.153 32.500 0.033 0.000 1.376 59 K HN 0.737 nan 8.250 nan 0.000 0.456 60 I N 3.660 124.253 120.570 0.038 0.000 3.252 60 I HA -0.203 3.967 4.170 0.000 0.000 0.331 60 I C 1.148 177.286 176.117 0.034 0.000 1.237 60 I CA 0.351 61.674 61.300 0.038 0.000 1.436 60 I CB -0.133 37.895 38.000 0.047 0.000 1.338 60 I HN 0.020 nan 8.210 nan 0.000 0.512 61 R N 4.953 125.470 120.500 0.028 0.000 2.863 61 R HA 0.498 4.838 4.340 0.000 0.000 0.273 61 R C -0.288 176.027 176.300 0.024 0.000 1.057 61 R CA -0.602 55.512 56.100 0.023 0.000 1.191 61 R CB 0.725 31.036 30.300 0.018 0.000 1.104 61 R HN 0.568 nan 8.270 nan 0.000 0.519 62 V N 0.873 120.798 119.914 0.018 0.000 2.697 62 V HA 0.231 4.351 4.120 0.000 0.000 0.296 62 V C -0.020 176.078 176.094 0.007 0.000 1.140 62 V CA -0.406 61.904 62.300 0.015 0.000 0.921 62 V CB 1.835 33.667 31.823 0.016 0.000 1.036 62 V HN 1.008 nan 8.190 nan 0.000 0.438 63 T N 3.820 118.378 114.554 0.006 0.000 2.667 63 T HA 0.626 4.976 4.350 0.000 0.000 0.305 63 T C 1.165 175.863 174.700 -0.004 0.000 1.022 63 T CA 0.659 62.760 62.100 0.002 0.000 0.995 63 T CB 0.723 69.592 68.868 0.002 0.000 1.026 63 T HN 2.509 nan 8.240 nan 0.000 0.527 64 G N 1.018 109.816 108.800 -0.005 0.000 2.581 64 G HA2 -0.294 3.666 3.960 0.000 0.000 0.289 64 G HA3 -0.294 3.666 3.960 0.000 0.000 0.289 64 G C -0.109 174.784 174.900 -0.011 0.000 1.303 64 G CA 0.504 45.599 45.100 -0.008 0.000 0.931 64 G HN 1.329 nan 8.290 nan 0.000 0.555 65 K N -0.309 120.082 120.400 -0.015 0.000 3.016 65 K HA 0.488 4.808 4.320 0.000 0.000 0.226 65 K C 0.591 177.174 176.600 -0.029 0.000 1.245 65 K CA -0.337 55.938 56.287 -0.019 0.000 1.174 65 K CB 0.774 33.264 32.500 -0.017 0.000 1.572 65 K HN 0.418 nan 8.250 nan 0.000 0.462 66 K N 1.133 121.514 120.400 -0.032 0.000 2.569 66 K HA 0.116 4.436 4.320 0.000 0.000 0.193 66 K C -0.125 176.438 176.600 -0.062 0.000 1.026 66 K CA 0.266 56.522 56.287 -0.051 0.000 1.093 66 K CB -0.140 32.333 32.500 -0.044 0.000 0.849 66 K HN 0.398 nan 8.250 nan 0.000 0.509 67 L N 0.463 121.660 121.223 -0.043 0.000 2.334 67 L HA 0.214 4.554 4.340 0.000 0.000 0.273 67 L C 0.577 177.422 176.870 -0.040 0.000 1.013 67 L CA -0.613 54.203 54.840 -0.039 0.000 0.816 67 L CB 1.543 43.591 42.059 -0.018 0.000 1.278 67 L HN 0.137 nan 8.230 nan 0.000 0.431 68 E N 0.560 120.734 120.200 -0.042 0.000 3.799 68 E HA -0.267 4.083 4.350 0.000 0.000 0.320 68 E C 0.673 177.245 176.600 -0.047 0.000 0.760 68 E CA 1.613 57.991 56.400 -0.036 0.000 1.153 68 E CB -0.545 29.140 29.700 -0.024 0.000 1.589 68 E HN 0.800 nan 8.360 nan 0.000 0.448 69 Q N -0.597 119.165 119.800 -0.064 0.000 2.445 69 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 69 Q C 0.772 176.709 176.000 -0.105 0.000 0.806 69 Q CA -0.151 55.611 55.803 -0.069 0.000 0.987 69 Q CB 0.863 29.569 28.738 -0.053 0.000 1.248 69 Q HN -0.015 nan 8.270 nan 0.000 0.542 70 K N 2.283 122.594 120.400 -0.148 0.000 2.310 70 K HA 0.283 4.603 4.320 0.000 0.000 0.290 70 K C -0.865 175.525 176.600 -0.350 0.000 1.077 70 K CA 0.002 56.147 56.287 -0.237 0.000 0.922 70 K CB 0.198 32.534 32.500 -0.274 0.000 1.057 70 K HN 0.060 nan 8.250 nan 0.000 0.479 71 I N 5.228 125.621 120.570 -0.296 0.000 2.359 71 I HA 0.207 4.377 4.170 0.000 0.000 0.294 71 I C -0.403 175.536 176.117 -0.296 0.000 0.987 71 I CA -0.997 60.146 61.300 -0.262 0.000 1.225 71 I CB 0.880 38.813 38.000 -0.111 0.000 1.366 71 I HN 0.514 nan 8.210 nan 0.000 0.466 72 Y N 3.581 123.848 120.300 -0.055 0.000 2.352 72 Y HA 0.366 4.916 4.550 0.000 0.000 0.326 72 Y C 0.660 176.546 175.900 -0.023 0.000 1.166 72 Y CA -0.460 57.591 58.100 -0.082 0.000 1.182 72 Y CB 1.838 40.222 38.460 -0.125 0.000 1.216 72 Y HN 0.441 nan 8.280 nan 0.000 0.474 73 T N 4.201 118.869 114.554 0.189 0.000 2.885 73 T HA 0.612 4.962 4.350 0.000 0.000 0.285 73 T C -0.650 174.133 174.700 0.138 0.000 1.019 73 T CA -0.948 61.233 62.100 0.136 0.000 1.010 73 T CB 1.104 70.039 68.868 0.112 0.000 1.022 73 T HN 0.500 nan 8.240 nan 0.000 0.466 74 R N 1.166 121.743 120.500 0.128 0.000 2.584 74 R HA 0.389 4.729 4.340 0.000 0.000 0.276 74 R C -2.028 174.373 176.300 0.168 0.000 1.046 74 R CA -0.880 55.294 56.100 0.123 0.000 0.906 74 R CB 2.189 32.534 30.300 0.075 0.000 1.215 74 R HN 0.685 nan 8.270 nan 0.000 0.449 75 Y N 1.873 122.197 120.300 0.039 0.000 2.326 75 Y HA 0.341 4.891 4.550 0.000 0.000 0.329 75 Y C -0.702 175.233 175.900 0.058 0.000 0.973 75 Y CA -0.602 57.526 58.100 0.045 0.000 1.162 75 Y CB 1.555 40.038 38.460 0.039 0.000 1.147 75 Y HN 0.652 nan 8.280 nan 0.000 0.456 76 S N 2.552 117.941 115.700 -0.518 0.000 2.585 76 S HA 0.370 4.840 4.470 0.000 0.000 0.277 76 S C 1.209 175.368 174.600 -0.734 0.000 1.241 76 S CA -0.303 57.684 58.200 -0.355 0.000 1.041 76 S CB 1.576 64.686 63.200 -0.150 0.000 0.987 76 S HN 1.102 nan 8.310 nan 0.000 0.512 77 G N 0.514 109.128 108.800 -0.310 0.000 2.601 77 G HA2 -0.025 3.935 3.960 0.000 0.000 0.214 77 G HA3 -0.025 3.935 3.960 0.000 0.000 0.214 77 G C -0.132 174.609 174.900 -0.265 0.000 1.132 77 G CA 0.530 45.468 45.100 -0.271 0.000 0.761 77 G HN 0.663 nan 8.290 nan 0.000 0.550 78 Y N 0.077 120.187 120.300 -0.316 0.000 2.326 78 Y HA 0.399 4.949 4.550 0.000 0.000 0.324 78 Y C -1.830 174.026 175.900 -0.073 0.000 1.291 78 Y CA -2.727 55.287 58.100 -0.143 0.000 1.348 78 Y CB 0.380 38.767 38.460 -0.121 0.000 1.294 78 Y HN -0.133 nan 8.280 nan 0.000 0.525 79 P HA 0.160 nan 4.420 nan 0.000 0.271 79 P C 0.254 177.628 177.300 0.123 0.000 1.220 79 P CA 0.797 63.976 63.100 0.131 0.000 0.768 79 P CB 0.553 32.310 31.700 0.094 0.000 0.848 80 G N 2.902 111.786 108.800 0.139 0.000 2.225 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.267 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.267 80 G C 0.869 175.827 174.900 0.097 0.000 1.024 80 G CA 0.091 45.257 45.100 0.111 0.000 0.784 80 G HN 0.809 nan 8.290 nan 0.000 0.507 81 G N -0.795 108.067 108.800 0.104 0.000 3.379 81 G HA2 0.432 4.392 3.960 0.000 0.000 0.253 81 G HA3 0.432 4.392 3.960 0.000 0.000 0.253 81 G C 0.405 175.342 174.900 0.061 0.000 1.262 81 G CA 0.179 45.271 45.100 -0.014 0.000 0.959 81 G HN 0.911 nan 8.290 nan 0.000 0.524 82 L N 0.778 122.115 121.223 0.190 0.000 2.260 82 L HA 0.466 4.806 4.340 0.000 0.000 0.289 82 L C -0.283 176.653 176.870 0.110 0.000 1.057 82 L CA -0.691 54.277 54.840 0.214 0.000 0.811 82 L CB 0.715 42.891 42.059 0.195 0.000 1.184 82 L HN -0.197 nan 8.230 nan 0.000 0.429 83 K N 5.314 125.772 120.400 0.096 0.000 2.185 83 K HA 0.415 4.735 4.320 0.000 0.000 0.269 83 K C -0.868 175.775 176.600 0.072 0.000 0.987 83 K CA -0.574 55.752 56.287 0.066 0.000 0.865 83 K CB 1.568 34.098 32.500 0.050 0.000 1.090 83 K HN 0.560 nan 8.250 nan 0.000 0.450 84 K N 3.738 124.171 120.400 0.056 0.000 2.450 84 K HA 0.486 4.806 4.320 0.000 0.000 0.257 84 K C -0.429 176.197 176.600 0.044 0.000 0.953 84 K CA -0.373 55.943 56.287 0.048 0.000 0.844 84 K CB 1.301 33.818 32.500 0.029 0.000 1.103 84 K HN 0.416 nan 8.250 nan 0.000 0.429 85 I N 4.510 125.117 120.570 0.061 0.000 2.436 85 I HA 0.355 4.525 4.170 0.000 0.000 0.289 85 I C -2.219 173.912 176.117 0.024 0.000 1.010 85 I CA -2.592 58.747 61.300 0.065 0.000 1.098 85 I CB 1.904 39.975 38.000 0.118 0.000 1.266 85 I HN 0.370 nan 8.210 nan 0.000 0.434 86 P HA 0.116 nan 4.420 nan 0.000 0.274 86 P C 0.845 178.112 177.300 -0.055 0.000 1.237 86 P CA -0.422 62.635 63.100 -0.072 0.000 0.793 86 P CB 1.853 33.526 31.700 -0.044 0.000 0.977 87 L N 1.416 122.555 121.223 -0.140 0.000 2.013 87 L HA -0.241 4.099 4.340 0.000 0.000 0.212 87 L C 2.478 179.367 176.870 0.032 0.000 1.073 87 L CA 1.912 56.721 54.840 -0.051 0.000 0.753 87 L CB -0.492 41.510 42.059 -0.095 0.000 0.890 87 L HN 0.455 nan 8.230 nan 0.000 0.432 88 E N -0.331 119.871 120.200 0.003 0.000 2.108 88 E HA -0.294 4.056 4.350 0.000 0.000 0.203 88 E C 2.075 178.694 176.600 0.032 0.000 1.022 88 E CA 1.388 57.797 56.400 0.015 0.000 0.823 88 E CB -0.152 29.549 29.700 0.002 0.000 0.744 88 E HN 0.415 nan 8.360 nan 0.000 0.456 89 K N 0.093 120.515 120.400 0.037 0.000 2.147 89 K HA -0.073 4.247 4.320 0.000 0.000 0.205 89 K C 2.061 178.705 176.600 0.075 0.000 1.049 89 K CA 0.826 57.142 56.287 0.048 0.000 0.936 89 K CB -0.197 32.334 32.500 0.052 0.000 0.722 89 K HN 0.190 nan 8.250 nan 0.000 0.446 90 M N 0.597 120.266 119.600 0.116 0.000 2.077 90 M HA -0.076 4.404 4.480 0.000 0.000 0.261 90 M C 2.341 178.702 176.300 0.102 0.000 1.070 90 M CA 1.356 56.743 55.300 0.145 0.000 1.125 90 M CB -0.853 31.883 32.600 0.227 0.000 1.339 90 M HN 0.054 nan 8.290 nan 0.000 0.409 91 L N -0.305 120.970 121.223 0.087 0.000 2.017 91 L HA -0.180 4.160 4.340 0.000 0.000 0.208 91 L C 2.647 179.536 176.870 0.032 0.000 1.073 91 L CA 1.299 56.176 54.840 0.061 0.000 0.745 91 L CB -1.138 40.953 42.059 0.053 0.000 0.894 91 L HN 0.274 nan 8.230 nan 0.000 0.432 92 A N -1.503 121.331 122.820 0.024 0.000 2.042 92 A HA -0.182 4.138 4.320 0.000 0.000 0.222 92 A C 1.298 178.861 177.584 -0.034 0.000 1.167 92 A CA 2.098 54.135 52.037 0.000 0.000 0.649 92 A CB -0.420 18.582 19.000 0.004 0.000 0.809 92 A HN 0.433 nan 8.150 nan 0.000 0.457 93 T N -1.969 112.559 114.554 -0.044 0.000 3.578 93 T HA 0.458 4.808 4.350 0.000 0.000 0.343 93 T C -0.913 173.701 174.700 -0.144 0.000 1.126 93 T CA -0.316 61.676 62.100 -0.180 0.000 1.092 93 T CB 0.120 68.851 68.868 -0.228 0.000 1.160 93 T HN 0.496 nan 8.240 nan 0.000 0.469 94 H N 2.909 121.995 119.070 0.027 0.000 2.944 94 H HA -0.086 4.470 4.556 0.000 0.000 0.313 94 H C -2.240 173.103 175.328 0.024 0.000 1.293 94 H CA 0.874 56.935 56.048 0.023 0.000 1.173 94 H CB -1.318 28.454 29.762 0.017 0.000 1.420 94 H HN 0.564 nan 8.280 nan 0.000 0.432 95 P HA -0.172 nan 4.420 nan 0.000 0.217 95 P C 1.546 178.890 177.300 0.074 0.000 1.151 95 P CA 1.722 64.870 63.100 0.080 0.000 0.828 95 P CB 0.251 31.986 31.700 0.058 0.000 0.788 96 E N 1.113 121.356 120.200 0.071 0.000 2.331 96 E HA -0.218 4.132 4.350 0.000 0.000 0.199 96 E C 2.093 178.717 176.600 0.040 0.000 1.008 96 E CA 0.892 57.318 56.400 0.044 0.000 0.843 96 E CB -0.944 28.764 29.700 0.013 0.000 0.761 96 E HN 0.274 nan 8.360 nan 0.000 0.507 97 R N 0.944 121.476 120.500 0.052 0.000 2.066 97 R HA -0.071 4.269 4.340 0.000 0.000 0.232 97 R C 2.486 178.789 176.300 0.004 0.000 1.131 97 R CA 1.434 57.552 56.100 0.030 0.000 0.955 97 R CB -0.241 30.066 30.300 0.013 0.000 0.851 97 R HN 0.073 nan 8.270 nan 0.000 0.432 98 V N 1.738 121.651 119.914 -0.002 0.000 2.250 98 V HA -0.344 3.776 4.120 0.000 0.000 0.253 98 V C 2.380 178.503 176.094 0.049 0.000 1.065 98 V CA 1.988 64.289 62.300 0.001 0.000 1.039 98 V CB -0.671 31.211 31.823 0.098 0.000 0.647 98 V HN 0.435 nan 8.190 nan 0.000 0.446 99 L N -0.315 120.946 121.223 0.063 0.000 2.072 99 L HA -0.112 4.228 4.340 0.000 0.000 0.205 99 L C 2.528 179.452 176.870 0.090 0.000 1.079 99 L CA 1.934 56.816 54.840 0.071 0.000 0.752 99 L CB -0.930 41.161 42.059 0.053 0.000 0.906 99 L HN 0.480 nan 8.230 nan 0.000 0.436 100 E N -0.862 119.395 120.200 0.096 0.000 2.033 100 E HA -0.317 4.033 4.350 0.000 0.000 0.199 100 E C 2.112 178.844 176.600 0.219 0.000 1.011 100 E CA 1.555 58.066 56.400 0.184 0.000 0.815 100 E CB -0.328 29.496 29.700 0.206 0.000 0.755 100 E HN 0.506 nan 8.360 nan 0.000 0.451 101 H N 0.314 119.384 119.070 -0.000 0.000 2.426 101 H HA -0.104 4.453 4.556 0.000 0.000 0.298 101 H C 1.792 177.102 175.328 -0.030 0.000 1.107 101 H CA 1.738 57.732 56.048 -0.089 0.000 1.298 101 H CB 0.029 29.630 29.762 -0.269 0.000 1.377 101 H HN 0.189 nan 8.280 nan 0.000 0.519 102 A N 0.078 123.030 122.820 0.220 0.000 1.929 102 A HA -0.022 4.298 4.320 0.000 0.000 0.216 102 A C 2.906 180.553 177.584 0.105 0.000 1.176 102 A CA 1.183 53.330 52.037 0.183 0.000 0.628 102 A CB -0.618 18.472 19.000 0.150 0.000 0.816 102 A HN 0.282 nan 8.150 nan 0.000 0.444 103 V N 0.262 120.242 119.914 0.109 0.000 2.323 103 V HA -0.225 3.895 4.120 0.000 0.000 0.244 103 V C 2.478 178.638 176.094 0.110 0.000 1.041 103 V CA 2.193 64.553 62.300 0.100 0.000 1.025 103 V CB -0.630 31.253 31.823 0.100 0.000 0.656 103 V HN 0.644 nan 8.190 nan 0.000 0.451 104 K N 0.553 121.034 120.400 0.134 0.000 2.034 104 K HA -0.221 4.099 4.320 0.000 0.000 0.214 104 K C 2.033 178.574 176.600 -0.099 0.000 1.051 104 K CA 1.973 58.240 56.287 -0.034 0.000 0.931 104 K CB -0.737 31.524 32.500 -0.398 0.000 0.715 104 K HN 0.516 nan 8.250 nan 0.000 0.446 105 G N 0.261 108.987 108.800 -0.123 0.000 2.586 105 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 105 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 105 G C 1.066 175.952 174.900 -0.023 0.000 1.128 105 G CA 0.523 45.571 45.100 -0.087 0.000 0.774 105 G HN 0.314 nan 8.290 nan 0.000 0.543 106 M N -0.014 119.586 119.600 0.000 0.000 2.405 106 M HA 0.406 4.886 4.480 0.000 0.000 0.292 106 M C -0.225 176.080 176.300 0.010 0.000 1.111 106 M CA 0.033 55.338 55.300 0.009 0.000 0.979 106 M CB 0.739 33.351 32.600 0.020 0.000 1.426 106 M HN -0.055 nan 8.290 nan 0.000 0.509 107 L N 0.224 121.452 121.223 0.008 0.000 2.334 107 L HA 0.564 4.904 4.340 0.000 0.000 0.272 107 L C -2.131 174.742 176.870 0.005 0.000 1.020 107 L CA -2.055 52.795 54.840 0.018 0.000 0.812 107 L CB 1.150 43.235 42.059 0.044 0.000 1.264 107 L HN -0.164 nan 8.230 nan 0.000 0.439 108 P HA 0.036 nan 4.420 nan 0.000 0.266 108 P C -0.239 177.057 177.300 -0.006 0.000 1.195 108 P CA 0.026 63.134 63.100 0.013 0.000 0.768 108 P CB 0.544 32.265 31.700 0.034 0.000 0.838 109 K N 1.282 121.674 120.400 -0.013 0.000 2.283 109 K HA 0.002 4.322 4.320 0.000 0.000 0.202 109 K C 1.522 178.107 176.600 -0.025 0.000 1.048 109 K CA 0.862 57.133 56.287 -0.026 0.000 0.948 109 K CB -0.397 32.089 32.500 -0.023 0.000 0.742 109 K HN 0.586 nan 8.250 nan 0.000 0.458 110 G N 1.571 110.362 108.800 -0.015 0.000 2.486 110 G HA2 0.016 3.976 3.960 0.000 0.000 0.272 110 G HA3 0.016 3.976 3.960 0.000 0.000 0.272 110 G C -1.776 173.114 174.900 -0.017 0.000 1.426 110 G CA -0.820 44.271 45.100 -0.015 0.000 1.058 110 G HN -0.088 nan 8.290 nan 0.000 0.531 111 P HA 0.006 nan 4.420 nan 0.000 0.222 111 P C 1.932 179.225 177.300 -0.012 0.000 1.153 111 P CA 0.063 63.155 63.100 -0.014 0.000 0.798 111 P CB 0.165 31.857 31.700 -0.013 0.000 0.796 112 L N -0.078 121.138 121.223 -0.013 0.000 2.049 112 L HA 0.125 4.465 4.340 0.000 0.000 0.203 112 L C 2.254 179.121 176.870 -0.004 0.000 1.074 112 L CA 2.146 56.977 54.840 -0.014 0.000 0.749 112 L CB -1.752 40.296 42.059 -0.018 0.000 0.907 112 L HN -0.050 nan 8.230 nan 0.000 0.439 113 G N -1.059 107.743 108.800 0.004 0.000 2.479 113 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 113 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 113 G C 1.851 176.766 174.900 0.025 0.000 1.115 113 G CA 0.762 45.871 45.100 0.015 0.000 0.757 113 G HN 0.365 nan 8.290 nan 0.000 0.560 114 R N -0.192 120.313 120.500 0.009 0.000 2.119 114 R HA 0.140 4.480 4.340 0.000 0.000 0.222 114 R C 2.544 178.876 176.300 0.053 0.000 1.088 114 R CA 0.687 56.797 56.100 0.016 0.000 0.984 114 R CB -0.156 30.136 30.300 -0.013 0.000 0.884 114 R HN 0.308 nan 8.270 nan 0.000 0.447 115 R N 0.333 120.842 120.500 0.016 0.000 2.090 115 R HA -0.007 4.333 4.340 0.000 0.000 0.228 115 R C 2.017 178.289 176.300 -0.048 0.000 1.110 115 R CA 0.882 56.976 56.100 -0.010 0.000 0.973 115 R CB -0.063 30.221 30.300 -0.026 0.000 0.869 115 R HN 0.218 nan 8.270 nan 0.000 0.440 116 L N -0.062 121.138 121.223 -0.038 0.000 2.093 116 L HA -0.145 4.195 4.340 0.000 0.000 0.208 116 L C 2.235 179.055 176.870 -0.083 0.000 1.085 116 L CA 0.940 55.726 54.840 -0.089 0.000 0.755 116 L CB -0.499 41.537 42.059 -0.038 0.000 0.904 116 L HN 0.207 nan 8.230 nan 0.000 0.435 117 F N 1.374 121.251 119.950 -0.122 0.000 2.250 117 F HA -0.215 4.312 4.527 0.000 0.000 0.301 117 F C 2.279 177.999 175.800 -0.133 0.000 1.077 117 F CA 1.501 59.431 58.000 -0.116 0.000 1.348 117 F CB -0.145 38.799 39.000 -0.093 0.000 1.040 117 F HN -0.090 nan 8.300 nan 0.000 0.509 118 K N -0.309 120.010 120.400 -0.135 0.000 2.288 118 K HA -0.023 4.297 4.320 0.000 0.000 0.201 118 K C 1.567 177.964 176.600 -0.338 0.000 1.048 118 K CA 0.488 56.656 56.287 -0.198 0.000 0.956 118 K CB -0.038 32.422 32.500 -0.067 0.000 0.746 118 K HN 0.112 nan 8.250 nan 0.000 0.461 119 R N 0.863 121.078 120.500 -0.476 0.000 2.319 119 R HA 0.080 4.420 4.340 0.000 0.000 0.204 119 R C 0.308 176.264 176.300 -0.572 0.000 0.954 119 R CA 0.189 55.818 56.100 -0.785 0.000 1.066 119 R CB -0.264 29.430 30.300 -1.011 0.000 0.991 119 R HN 0.114 nan 8.270 nan 0.000 0.486 120 L N 1.407 122.340 121.223 -0.484 0.000 2.296 120 L HA 0.436 4.776 4.340 0.000 0.000 0.286 120 L C -1.134 175.522 176.870 -0.357 0.000 1.023 120 L CA -0.530 54.059 54.840 -0.418 0.000 0.812 120 L CB 1.511 43.263 42.059 -0.511 0.000 1.223 120 L HN -0.206 nan 8.230 nan 0.000 0.421 121 K N 4.126 124.417 120.400 -0.183 0.000 2.507 121 K HA 0.542 4.862 4.320 0.000 0.000 0.253 121 K C -1.031 175.515 176.600 -0.090 0.000 0.969 121 K CA -0.287 55.954 56.287 -0.077 0.000 0.908 121 K CB 1.872 34.528 32.500 0.259 0.000 1.127 121 K HN 0.393 nan 8.250 nan 0.000 0.437 122 V N 4.809 124.527 119.914 -0.327 0.000 2.459 122 V HA 0.550 4.670 4.120 0.000 0.000 0.295 122 V C -0.897 174.909 176.094 -0.480 0.000 1.029 122 V CA -0.701 61.458 62.300 -0.235 0.000 0.874 122 V CB 0.805 32.554 31.823 -0.123 0.000 0.985 122 V HN 0.588 nan 8.190 nan 0.000 0.438 123 Y N 1.583 121.932 120.300 0.082 0.000 2.638 123 Y HA 0.809 5.359 4.550 0.000 0.000 0.339 123 Y C 0.134 176.074 175.900 0.067 0.000 1.084 123 Y CA -1.098 57.050 58.100 0.080 0.000 1.068 123 Y CB 2.082 40.599 38.460 0.095 0.000 1.294 123 Y HN 0.619 nan 8.280 nan 0.000 0.480 124 A N 0.170 123.131 122.820 0.235 0.000 2.332 124 A HA 0.776 5.096 4.320 0.000 0.000 0.300 124 A C 0.107 177.768 177.584 0.128 0.000 1.153 124 A CA 0.317 52.440 52.037 0.143 0.000 0.764 124 A CB 0.362 19.422 19.000 0.101 0.000 1.174 124 A HN 1.050 nan 8.150 nan 0.000 0.467 125 G N 2.477 111.339 108.800 0.105 0.000 3.311 125 G HA2 0.417 4.377 3.960 0.000 0.000 0.130 125 G HA3 0.417 4.377 3.960 0.000 0.000 0.130 125 G C -1.733 173.199 174.900 0.053 0.000 1.323 125 G CA 0.520 45.663 45.100 0.072 0.000 1.262 125 G HN 0.604 nan 8.290 nan 0.000 0.678 126 P HA 0.221 nan 4.420 nan 0.000 0.317 126 P C -0.962 176.367 177.300 0.047 0.000 1.427 126 P CA 1.081 64.225 63.100 0.073 0.000 0.820 126 P CB -0.106 31.639 31.700 0.074 0.000 1.894 127 D N -2.137 118.291 120.400 0.045 0.000 4.150 127 D HA -0.076 4.564 4.640 0.000 0.000 0.231 127 D C -0.392 175.770 176.300 -0.230 0.000 1.129 127 D CA 0.390 54.343 54.000 -0.078 0.000 1.005 127 D CB -1.976 38.768 40.800 -0.094 0.000 0.691 127 D HN 0.549 nan 8.370 nan 0.000 0.320 128 H N 1.286 120.162 119.070 -0.323 0.000 2.581 128 H HA 0.402 4.958 4.556 0.000 0.000 0.308 128 H C -1.906 173.095 175.328 -0.546 0.000 1.040 128 H CA -2.289 53.388 56.048 -0.618 0.000 1.231 128 H CB 1.042 30.666 29.762 -0.231 0.000 1.396 128 H HN 0.072 nan 8.280 nan 0.000 0.467 129 P HA -0.220 nan 4.420 nan 0.000 0.220 129 P C -0.463 176.535 177.300 -0.504 0.000 1.142 129 P CA 1.236 63.979 63.100 -0.596 0.000 0.801 129 P CB -0.121 31.290 31.700 -0.481 0.000 0.764 130 H N -0.324 118.675 119.070 -0.120 0.000 2.527 130 H HA 0.390 4.946 4.556 0.000 0.000 0.321 130 H C 0.752 175.989 175.328 -0.152 0.000 1.087 130 H CA -0.586 55.399 56.048 -0.104 0.000 1.337 130 H CB 0.415 30.137 29.762 -0.066 0.000 1.440 130 H HN -0.126 nan 8.280 nan 0.000 0.490 131 Q N 2.349 122.091 119.800 -0.096 0.000 2.404 131 Q HA 0.321 4.661 4.340 0.000 0.000 0.368 131 Q C 0.155 176.044 176.000 -0.185 0.000 0.939 131 Q CA -0.271 55.462 55.803 -0.118 0.000 1.099 131 Q CB 0.988 29.653 28.738 -0.121 0.000 1.284 131 Q HN 0.799 nan 8.270 nan 0.000 0.421 132 A N 0.696 123.317 122.820 -0.332 0.000 2.833 132 A HA 0.313 4.633 4.320 0.000 0.000 0.293 132 A C 0.501 177.802 177.584 -0.472 0.000 1.338 132 A CA 0.117 51.832 52.037 -0.536 0.000 0.959 132 A CB 0.023 18.385 19.000 -1.064 0.000 1.094 132 A HN 0.512 nan 8.150 nan 0.000 0.569 133 Q N -0.788 118.883 119.800 -0.215 0.000 0.581 133 Q HA -0.215 4.125 4.340 0.000 0.000 0.257 133 Q C -0.659 175.341 176.000 0.000 0.000 1.086 133 Q CA 1.051 56.799 55.803 -0.091 0.000 0.461 133 Q CB -0.523 28.161 28.738 -0.090 0.000 5.200 133 Q HN 1.285 nan 8.270 nan 0.000 0.315 134 R N -2.305 118.227 120.500 0.053 0.000 2.233 134 R HA 0.195 4.535 4.340 0.000 0.000 0.145 134 R C -2.970 173.361 176.300 0.052 0.000 0.958 134 R CA -0.423 55.727 56.100 0.083 0.000 0.709 134 R CB -0.836 29.503 30.300 0.065 0.000 1.248 134 R HN 0.259 nan 8.270 nan 0.000 0.474 135 P HA -0.114 nan 4.420 nan 0.000 0.247 135 P C -0.328 176.984 177.300 0.020 0.000 1.147 135 P CA 0.580 63.702 63.100 0.036 0.000 0.964 135 P CB 0.439 32.164 31.700 0.041 0.000 0.944 136 E N 3.742 123.948 120.200 0.009 0.000 2.414 136 E HA -0.007 4.343 4.350 0.000 0.000 0.263 136 E C -0.206 176.391 176.600 -0.005 0.000 1.000 136 E CA 0.219 56.618 56.400 -0.003 0.000 0.914 136 E CB 0.434 30.133 29.700 -0.002 0.000 0.948 136 E HN 0.275 nan 8.360 nan 0.000 0.444 137 K N 4.012 124.404 120.400 -0.012 0.000 2.259 137 K HA 0.462 4.782 4.320 0.000 0.000 0.249 137 K C -0.455 176.136 176.600 -0.014 0.000 0.942 137 K CA -0.706 55.570 56.287 -0.019 0.000 0.816 137 K CB 1.488 33.967 32.500 -0.035 0.000 1.155 137 K HN 0.424 nan 8.250 nan 0.000 0.428 138 L N 0.000 121.215 121.223 -0.013 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 138 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502