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 1xm2_1_F DATA FIRST_RESID 8 DATA SEQUENCE APVEVTYKNX RFLITHNPXX ATLNKFIEEL KKYGVTTIVR VCEATYDTTL DATA SEQUENCE VEKEGIHVLD WPFDDGAPPS NQIVDDWLSL VKIKFREEPG CCIAVHSVAG DATA SEQUENCE LGRAPVLVAL ALIEGGXKYE DAVQFIRQKR RGAFNSKQLL YLEKYRPK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.533 177.584 -0.085 0.000 1.274 8 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 8 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 9 P HA 0.208 nan 4.420 nan 0.000 0.228 9 P C -0.184 177.125 177.300 0.015 0.000 1.764 9 P CA 0.027 63.092 63.100 -0.057 0.000 0.929 9 P CB 0.149 31.917 31.700 0.113 0.000 1.675 10 V N 0.978 120.879 119.914 -0.022 0.000 2.409 10 V HA 0.017 4.137 4.120 0.001 0.000 0.270 10 V C 0.813 176.946 176.094 0.064 0.000 1.019 10 V CA 0.613 62.920 62.300 0.012 0.000 1.066 10 V CB -0.329 31.479 31.823 -0.024 0.000 1.021 10 V HN 0.320 nan 8.190 nan 0.000 0.476 11 E N 4.284 124.550 120.200 0.110 0.000 2.222 11 E HA 0.666 5.016 4.350 0.001 0.000 0.267 11 E C -1.598 175.102 176.600 0.168 0.000 0.884 11 E CA -0.596 55.909 56.400 0.176 0.000 0.764 11 E CB 2.199 32.041 29.700 0.235 0.000 1.169 11 E HN 0.424 nan 8.360 nan 0.000 0.413 12 V N 3.273 123.341 119.914 0.256 0.000 2.540 12 V HA 0.448 4.569 4.120 0.001 0.000 0.302 12 V C -0.513 175.817 176.094 0.393 0.000 1.035 12 V CA -0.585 61.904 62.300 0.315 0.000 0.873 12 V CB 2.070 34.131 31.823 0.395 0.000 0.992 12 V HN 0.761 nan 8.190 nan 0.000 0.428 13 T N 4.278 119.073 114.554 0.402 0.000 2.863 13 T HA 0.760 5.110 4.350 0.001 0.000 0.285 13 T C -1.410 173.570 174.700 0.467 0.000 1.009 13 T CA -0.536 61.764 62.100 0.332 0.000 0.989 13 T CB 1.255 70.248 68.868 0.208 0.000 1.004 13 T HN 0.742 nan 8.240 nan 0.000 0.455 14 Y N 1.654 122.004 120.300 0.083 0.000 1.998 14 Y HA 0.125 4.676 4.550 0.001 0.000 0.311 14 Y C -0.295 175.549 175.900 -0.092 0.000 1.290 14 Y CA -0.713 57.379 58.100 -0.013 0.000 1.671 14 Y CB 0.270 38.653 38.460 -0.128 0.000 1.259 14 Y HN 0.621 nan 8.280 nan 0.000 0.382 15 K N 3.502 123.610 120.400 -0.487 0.000 2.306 15 K HA 0.206 4.527 4.320 0.001 0.000 0.200 15 K C 0.259 176.702 176.600 -0.262 0.000 1.083 15 K CA 0.628 56.638 56.287 -0.462 0.000 0.959 15 K CB 0.446 32.600 32.500 -0.576 0.000 0.994 15 K HN 0.679 nan 8.250 nan 0.000 0.492 19 F N 3.604 123.711 119.950 0.262 0.000 2.470 19 F HA 0.603 5.130 4.527 0.001 0.000 0.329 19 F C -0.297 175.635 175.800 0.220 0.000 1.072 19 F CA -1.108 57.067 58.000 0.292 0.000 0.989 19 F CB 1.681 40.883 39.000 0.337 0.000 1.193 19 F HN 0.302 nan 8.300 nan 0.000 0.481 20 L N 3.633 125.094 121.223 0.396 0.000 2.349 20 L HA 0.587 4.928 4.340 0.001 0.000 0.278 20 L C -1.115 175.872 176.870 0.194 0.000 0.996 20 L CA -0.418 54.553 54.840 0.218 0.000 0.825 20 L CB 0.987 43.108 42.059 0.103 0.000 1.243 20 L HN 0.449 nan 8.230 nan 0.000 0.412 21 I N 4.898 125.542 120.570 0.123 0.000 2.312 21 I HA 0.416 4.586 4.170 0.001 0.000 0.290 21 I C 0.146 176.264 176.117 0.002 0.000 1.008 21 I CA -0.326 61.021 61.300 0.078 0.000 1.226 21 I CB 1.457 39.476 38.000 0.032 0.000 1.371 21 I HN 0.701 nan 8.210 nan 0.000 0.468 22 T N 1.519 116.112 114.554 0.065 0.000 2.942 22 T HA 0.497 4.848 4.350 0.001 0.000 0.289 22 T C 0.098 174.795 174.700 -0.005 0.000 1.044 22 T CA -0.797 61.321 62.100 0.030 0.000 1.023 22 T CB 1.903 70.932 68.868 0.269 0.000 1.123 22 T HN 0.310 nan 8.240 nan 0.000 0.512 23 H N 0.747 119.814 119.070 -0.005 0.000 2.211 23 H HA 0.388 4.944 4.556 0.001 0.000 0.327 23 H C 0.156 175.427 175.328 -0.094 0.000 1.722 23 H CA -0.450 55.571 56.048 -0.046 0.000 1.437 23 H CB 0.367 30.071 29.762 -0.095 0.000 1.716 23 H HN 0.692 nan 8.280 nan 0.000 0.618 24 N N 2.020 120.766 118.700 0.076 0.000 2.462 24 N HA 0.145 4.885 4.740 0.001 0.000 0.242 24 N C -2.234 173.116 175.510 -0.267 0.000 1.010 24 N CA -1.159 51.883 53.050 -0.013 0.000 0.939 24 N CB 0.418 38.964 38.487 0.097 0.000 1.127 24 N HN 0.300 nan 8.380 nan 0.000 0.509 29 T N -1.022 113.508 114.554 -0.041 0.000 3.221 29 T HA 0.535 4.886 4.350 0.001 0.000 0.246 29 T C 0.660 175.326 174.700 -0.056 0.000 0.952 29 T CA 0.430 62.502 62.100 -0.048 0.000 0.994 29 T CB 0.421 69.244 68.868 -0.074 0.000 1.127 29 T HN 0.482 nan 8.240 nan 0.000 0.549 30 L N 1.119 122.328 121.223 -0.022 0.000 2.433 30 L HA 0.389 4.729 4.340 0.001 0.000 0.200 30 L C 2.059 178.963 176.870 0.057 0.000 1.059 30 L CA 0.973 55.822 54.840 0.013 0.000 0.835 30 L CB -0.404 41.651 42.059 -0.005 0.000 1.076 30 L HN 0.251 nan 8.230 nan 0.000 0.481 31 N N 0.547 119.264 118.700 0.029 0.000 2.069 31 N HA -0.295 4.446 4.740 0.001 0.000 0.196 31 N C 1.561 177.087 175.510 0.026 0.000 1.024 31 N CA 2.053 55.115 53.050 0.021 0.000 0.869 31 N CB -0.281 38.215 38.487 0.014 0.000 1.035 31 N HN 0.436 nan 8.380 nan 0.000 0.434 32 K N -0.128 120.296 120.400 0.040 0.000 2.155 32 K HA -0.043 4.278 4.320 0.001 0.000 0.203 32 K C 1.882 178.537 176.600 0.091 0.000 1.052 32 K CA 0.471 56.788 56.287 0.049 0.000 0.948 32 K CB -0.211 32.314 32.500 0.041 0.000 0.728 32 K HN 0.060 nan 8.250 nan 0.000 0.448 33 F N 1.920 121.816 119.950 -0.089 0.000 2.186 33 F HA -0.086 4.441 4.527 0.001 0.000 0.299 33 F C 1.655 177.391 175.800 -0.107 0.000 1.090 33 F CA 1.047 58.973 58.000 -0.123 0.000 1.307 33 F CB -0.107 38.775 39.000 -0.197 0.000 1.019 33 F HN -0.114 nan 8.300 nan 0.000 0.489 34 I N -0.181 120.314 120.570 -0.124 0.000 2.286 34 I HA -0.230 3.940 4.170 0.001 0.000 0.245 34 I C 2.161 178.189 176.117 -0.148 0.000 1.104 34 I CA 1.276 62.449 61.300 -0.212 0.000 1.397 34 I CB -0.576 37.363 38.000 -0.101 0.000 1.072 34 I HN 0.072 nan 8.210 nan 0.000 0.417 35 E N 0.773 120.932 120.200 -0.068 0.000 2.085 35 E HA -0.230 4.121 4.350 0.001 0.000 0.194 35 E C 2.160 178.747 176.600 -0.021 0.000 0.994 35 E CA 1.168 57.548 56.400 -0.033 0.000 0.801 35 E CB 0.020 29.718 29.700 -0.003 0.000 0.743 35 E HN 0.338 nan 8.360 nan 0.000 0.453 36 E N 0.332 120.516 120.200 -0.027 0.000 2.106 36 E HA -0.133 4.217 4.350 0.001 0.000 0.192 36 E C 2.233 178.826 176.600 -0.012 0.000 0.984 36 E CA 0.582 56.994 56.400 0.019 0.000 0.806 36 E CB -0.117 29.581 29.700 -0.003 0.000 0.750 36 E HN 0.320 nan 8.360 nan 0.000 0.458 37 L N 0.854 121.961 121.223 -0.194 0.000 1.989 37 L HA -0.222 4.118 4.340 0.001 0.000 0.211 37 L C 2.450 179.290 176.870 -0.050 0.000 1.071 37 L CA 1.455 56.168 54.840 -0.211 0.000 0.749 37 L CB -0.332 41.491 42.059 -0.393 0.000 0.890 37 L HN 0.075 nan 8.230 nan 0.000 0.431 38 K N -0.029 120.334 120.400 -0.061 0.000 2.103 38 K HA -0.201 4.120 4.320 0.001 0.000 0.207 38 K C 2.073 178.684 176.600 0.019 0.000 1.048 38 K CA 1.231 57.500 56.287 -0.029 0.000 0.930 38 K CB -0.144 32.330 32.500 -0.042 0.000 0.716 38 K HN 0.280 nan 8.250 nan 0.000 0.444 39 K N -0.026 120.410 120.400 0.060 0.000 2.148 39 K HA -0.122 4.198 4.320 0.001 0.000 0.204 39 K C 1.377 178.010 176.600 0.054 0.000 1.050 39 K CA 1.153 57.478 56.287 0.063 0.000 0.942 39 K CB -0.027 32.530 32.500 0.095 0.000 0.724 39 K HN 0.158 nan 8.250 nan 0.000 0.446 40 Y N 0.241 120.520 120.300 -0.035 0.000 2.471 40 Y HA 0.117 4.667 4.550 0.001 0.000 0.286 40 Y C 1.173 177.064 175.900 -0.015 0.000 1.188 40 Y CA 0.288 58.378 58.100 -0.017 0.000 1.286 40 Y CB 0.294 38.748 38.460 -0.010 0.000 1.072 40 Y HN 0.209 nan 8.280 nan 0.000 0.517 41 G N 0.543 109.390 108.800 0.078 0.000 2.246 41 G HA2 -0.255 3.705 3.960 0.001 0.000 0.273 41 G HA3 -0.255 3.705 3.960 0.001 0.000 0.273 41 G C -0.232 174.689 174.900 0.034 0.000 1.055 41 G CA 0.214 45.334 45.100 0.034 0.000 0.851 41 G HN 0.120 nan 8.290 nan 0.000 0.500 42 V N 0.405 120.335 119.914 0.027 0.000 2.488 42 V HA 0.494 4.615 4.120 0.001 0.000 0.277 42 V C 1.555 177.622 176.094 -0.045 0.000 1.046 42 V CA 0.959 63.258 62.300 -0.002 0.000 0.986 42 V CB 1.317 33.122 31.823 -0.030 0.000 0.989 42 V HN 0.634 nan 8.190 nan 0.000 0.475 43 T N 2.053 116.579 114.554 -0.047 0.000 3.023 43 T HA 0.098 4.449 4.350 0.001 0.000 0.249 43 T C 0.640 175.306 174.700 -0.056 0.000 1.050 43 T CA 0.866 62.927 62.100 -0.065 0.000 1.088 43 T CB 0.196 69.035 68.868 -0.048 0.000 0.946 43 T HN 0.840 nan 8.240 nan 0.000 0.480 44 T N -0.322 114.213 114.554 -0.031 0.000 2.923 44 T HA 0.664 5.015 4.350 0.001 0.000 0.311 44 T C -1.244 173.470 174.700 0.022 0.000 1.183 44 T CA -0.866 61.236 62.100 0.004 0.000 1.020 44 T CB 1.601 70.475 68.868 0.011 0.000 1.165 44 T HN 0.300 nan 8.240 nan 0.000 0.482 45 I N 2.401 122.992 120.570 0.036 0.000 2.465 45 I HA 0.700 4.871 4.170 0.001 0.000 0.291 45 I C -1.356 174.813 176.117 0.086 0.000 1.014 45 I CA -1.208 60.150 61.300 0.096 0.000 1.093 45 I CB 1.616 39.676 38.000 0.099 0.000 1.267 45 I HN 0.617 nan 8.210 nan 0.000 0.431 46 V N 7.956 127.955 119.914 0.142 0.000 2.328 46 V HA 0.408 4.528 4.120 0.001 0.000 0.278 46 V C 0.214 176.370 176.094 0.103 0.000 1.021 46 V CA -0.620 61.695 62.300 0.025 0.000 0.838 46 V CB 1.218 33.123 31.823 0.136 0.000 0.999 46 V HN 0.663 nan 8.190 nan 0.000 0.447 47 R N 4.062 124.591 120.500 0.047 0.000 2.216 47 R HA 0.338 4.678 4.340 0.001 0.000 0.332 47 R C 0.460 176.745 176.300 -0.026 0.000 1.056 47 R CA -0.155 55.960 56.100 0.024 0.000 0.901 47 R CB 1.355 31.741 30.300 0.143 0.000 1.039 47 R HN 0.670 nan 8.270 nan 0.000 0.456 48 V N 1.501 121.381 119.914 -0.058 0.000 3.621 48 V HA 0.112 4.232 4.120 0.001 0.000 0.285 48 V C 0.982 177.172 176.094 0.160 0.000 1.346 48 V CA -0.206 62.188 62.300 0.157 0.000 1.104 48 V CB -1.185 30.818 31.823 0.300 0.000 0.913 48 V HN 0.775 nan 8.190 nan 0.000 0.432 49 C N 0.435 119.718 119.300 -0.027 0.000 2.824 49 C HA 0.717 5.178 4.460 0.001 0.000 0.405 49 C C 0.520 175.511 174.990 0.000 0.000 2.178 49 C CA -0.537 58.462 59.018 -0.030 0.000 1.755 49 C CB 1.223 28.913 27.740 -0.083 0.000 2.291 49 C HN 0.635 nan 8.230 nan 0.000 0.462 50 E N 1.883 122.081 120.200 -0.002 0.000 2.354 50 E HA 0.438 4.788 4.350 0.001 0.000 0.269 50 E C -0.009 176.595 176.600 0.007 0.000 1.036 50 E CA 0.013 56.416 56.400 0.004 0.000 0.876 50 E CB 0.887 30.587 29.700 0.000 0.000 1.009 50 E HN 0.960 nan 8.360 nan 0.000 0.416 51 A N 2.644 125.449 122.820 -0.026 0.000 2.520 51 A HA 0.171 4.492 4.320 0.001 0.000 0.245 51 A C 0.841 178.411 177.584 -0.024 0.000 1.072 51 A CA 0.459 52.446 52.037 -0.084 0.000 0.761 51 A CB -0.189 18.755 19.000 -0.093 0.000 1.004 51 A HN 0.800 nan 8.150 nan 0.000 0.499 52 T N -1.203 113.359 114.554 0.013 0.000 3.192 52 T HA 0.451 4.801 4.350 0.001 0.000 0.295 52 T C -0.233 174.613 174.700 0.242 0.000 0.947 52 T CA 0.482 62.665 62.100 0.138 0.000 0.916 52 T CB -0.788 68.202 68.868 0.203 0.000 1.169 52 T HN 1.351 nan 8.240 nan 0.000 0.540 53 Y N -1.740 118.578 120.300 0.031 0.000 2.641 53 Y HA 0.713 5.264 4.550 0.001 0.000 0.333 53 Y C -1.768 174.152 175.900 0.034 0.000 1.174 53 Y CA -1.704 56.411 58.100 0.025 0.000 1.057 53 Y CB 0.494 38.965 38.460 0.018 0.000 1.322 53 Y HN -0.087 nan 8.280 nan 0.000 0.457 54 D N 1.562 122.042 120.400 0.134 0.000 2.339 54 D HA 0.151 4.791 4.640 0.001 0.000 0.256 54 D C 1.138 177.502 176.300 0.107 0.000 1.214 54 D CA 0.570 54.598 54.000 0.048 0.000 0.877 54 D CB 1.695 42.534 40.800 0.066 0.000 1.111 54 D HN 0.778 nan 8.370 nan 0.000 0.478 55 T N -0.489 114.053 114.554 -0.019 0.000 3.055 55 T HA -0.152 4.198 4.350 0.001 0.000 0.265 55 T C 1.753 176.501 174.700 0.081 0.000 1.111 55 T CA 1.240 63.375 62.100 0.058 0.000 1.118 55 T CB -0.504 68.345 68.868 -0.032 0.000 0.909 55 T HN 0.445 nan 8.240 nan 0.000 0.501 56 T N 0.939 115.525 114.554 0.053 0.000 2.881 56 T HA 0.046 4.396 4.350 0.001 0.000 0.270 56 T C 1.869 176.601 174.700 0.054 0.000 1.068 56 T CA 0.768 62.895 62.100 0.046 0.000 1.131 56 T CB -0.814 68.074 68.868 0.033 0.000 0.871 56 T HN 0.421 nan 8.240 nan 0.000 0.479 57 L N 0.672 121.941 121.223 0.075 0.000 2.093 57 L HA 0.002 4.342 4.340 0.001 0.000 0.208 57 L C 2.936 179.839 176.870 0.055 0.000 1.085 57 L CA 0.677 55.556 54.840 0.065 0.000 0.755 57 L CB -0.638 41.471 42.059 0.083 0.000 0.904 57 L HN 0.148 nan 8.230 nan 0.000 0.435 58 V N -0.161 119.803 119.914 0.083 0.000 2.270 58 V HA -0.250 3.871 4.120 0.001 0.000 0.245 58 V C 2.352 178.450 176.094 0.007 0.000 1.043 58 V CA 1.857 64.185 62.300 0.047 0.000 1.014 58 V CB -0.657 31.224 31.823 0.098 0.000 0.645 58 V HN 0.456 nan 8.190 nan 0.000 0.447 59 E N 0.330 120.546 120.200 0.026 0.000 2.160 59 E HA -0.293 4.058 4.350 0.001 0.000 0.195 59 E C 2.220 178.818 176.600 -0.003 0.000 0.991 59 E CA 1.317 57.724 56.400 0.012 0.000 0.810 59 E CB -0.244 29.485 29.700 0.048 0.000 0.742 59 E HN 0.561 nan 8.360 nan 0.000 0.466 60 K N 1.023 121.428 120.400 0.008 0.000 2.152 60 K HA -0.178 4.142 4.320 0.001 0.000 0.206 60 K C 1.582 178.173 176.600 -0.015 0.000 1.048 60 K CA 1.098 57.387 56.287 0.003 0.000 0.933 60 K CB 0.209 32.716 32.500 0.012 0.000 0.721 60 K HN -0.032 nan 8.250 nan 0.000 0.447 61 E N -0.884 119.299 120.200 -0.028 0.000 2.481 61 E HA 0.004 4.354 4.350 0.001 0.000 0.195 61 E C 0.973 177.529 176.600 -0.074 0.000 1.047 61 E CA 0.855 57.228 56.400 -0.045 0.000 0.867 61 E CB 0.799 30.470 29.700 -0.048 0.000 0.858 61 E HN 0.613 nan 8.360 nan 0.000 0.513 62 G N 1.109 109.848 108.800 -0.101 0.000 2.184 62 G HA2 -0.212 3.748 3.960 0.001 0.000 0.206 62 G HA3 -0.212 3.748 3.960 0.001 0.000 0.206 62 G C 0.240 174.955 174.900 -0.308 0.000 0.995 62 G CA -0.220 44.779 45.100 -0.169 0.000 0.651 62 G HN 0.203 nan 8.290 nan 0.000 0.511 63 I N 1.808 122.231 120.570 -0.245 0.000 2.336 63 I HA 0.371 4.542 4.170 0.001 0.000 0.292 63 I C 0.538 176.514 176.117 -0.236 0.000 0.991 63 I CA -0.992 60.150 61.300 -0.265 0.000 1.227 63 I CB 0.886 38.795 38.000 -0.151 0.000 1.366 63 I HN 0.108 nan 8.210 nan 0.000 0.466 64 H N 4.395 123.446 119.070 -0.031 0.000 2.652 64 H HA 0.393 4.949 4.556 0.001 0.000 0.349 64 H C -0.557 174.748 175.328 -0.038 0.000 1.099 64 H CA -0.505 55.524 56.048 -0.033 0.000 1.417 64 H CB 1.197 30.935 29.762 -0.041 0.000 1.457 64 H HN 0.243 nan 8.280 nan 0.000 0.568 65 V N 4.832 124.801 119.914 0.091 0.000 2.555 65 V HA 0.299 4.419 4.120 0.001 0.000 0.302 65 V C -0.269 175.776 176.094 -0.082 0.000 1.038 65 V CA -0.766 61.542 62.300 0.013 0.000 0.887 65 V CB 1.838 33.682 31.823 0.034 0.000 0.991 65 V HN 0.533 nan 8.190 nan 0.000 0.434 66 L N 3.135 124.228 121.223 -0.217 0.000 2.385 66 L HA 0.579 4.919 4.340 0.001 0.000 0.273 66 L C -0.973 175.584 176.870 -0.521 0.000 0.990 66 L CA -0.372 54.169 54.840 -0.499 0.000 0.821 66 L CB 2.179 43.667 42.059 -0.951 0.000 1.279 66 L HN 0.576 nan 8.230 nan 0.000 0.412 67 D N 3.438 123.593 120.400 -0.407 0.000 2.479 67 D HA 0.228 4.868 4.640 0.001 0.000 0.247 67 D C -1.251 175.049 176.300 -0.000 0.000 1.119 67 D CA -0.182 53.713 54.000 -0.175 0.000 0.922 67 D CB 0.483 41.253 40.800 -0.050 0.000 1.014 67 D HN 0.225 nan 8.370 nan 0.000 0.510 68 W N 5.045 126.367 121.300 0.038 0.000 2.149 68 W HA 0.320 4.980 4.660 0.000 0.000 0.291 68 W C -2.457 174.065 176.519 0.005 0.000 0.875 68 W CA -2.641 54.704 57.345 -0.000 0.000 1.885 68 W CB 0.031 29.470 29.460 -0.035 0.000 2.062 68 W HN 0.199 nan 8.180 nan 0.000 0.391 69 P HA 0.248 nan 4.420 nan 0.000 0.276 69 P C -0.627 176.888 177.300 0.358 0.000 1.230 69 P CA 0.284 63.545 63.100 0.269 0.000 0.776 69 P CB 0.504 32.290 31.700 0.144 0.000 0.888 70 F N -0.873 119.077 119.950 0.000 0.000 2.613 70 F HA 0.538 5.066 4.527 0.001 0.000 0.310 70 F C -0.569 175.206 175.800 -0.042 0.000 1.085 70 F CA -1.700 56.286 58.000 -0.022 0.000 0.945 70 F CB 1.188 40.166 39.000 -0.038 0.000 1.298 70 F HN 0.032 nan 8.300 nan 0.000 0.455 71 D N 2.020 122.393 120.400 -0.045 0.000 2.525 71 D HA -0.068 4.572 4.640 0.001 0.000 0.235 71 D C -0.162 175.931 176.300 -0.345 0.000 1.137 71 D CA 0.529 54.433 54.000 -0.161 0.000 0.868 71 D CB 0.458 41.209 40.800 -0.083 0.000 1.180 71 D HN 0.598 nan 8.370 nan 0.000 0.465 72 D N 0.622 120.858 120.400 -0.273 0.000 2.455 72 D HA 0.108 4.748 4.640 0.001 0.000 0.241 72 D C 1.412 177.569 176.300 -0.238 0.000 1.138 72 D CA 0.893 54.721 54.000 -0.286 0.000 0.877 72 D CB 0.801 41.491 40.800 -0.183 0.000 1.187 72 D HN 0.548 nan 8.370 nan 0.000 0.451 73 G N 2.856 111.505 108.800 -0.251 0.000 2.507 73 G HA2 -0.302 3.659 3.960 0.001 0.000 0.240 73 G HA3 -0.302 3.659 3.960 0.001 0.000 0.240 73 G C 0.551 175.346 174.900 -0.174 0.000 1.119 73 G CA 0.761 45.759 45.100 -0.170 0.000 0.664 73 G HN 1.072 nan 8.290 nan 0.000 0.516 74 A N 1.755 124.458 122.820 -0.195 0.000 2.462 74 A HA 0.629 4.950 4.320 0.001 0.000 0.243 74 A C -1.570 175.907 177.584 -0.179 0.000 1.076 74 A CA -0.268 51.677 52.037 -0.153 0.000 0.773 74 A CB 0.167 19.103 19.000 -0.106 0.000 1.010 74 A HN 0.297 nan 8.150 nan 0.000 0.493 75 P HA 0.239 nan 4.420 nan 0.000 0.271 75 P C -2.394 174.880 177.300 -0.044 0.000 1.218 75 P CA -0.892 61.987 63.100 -0.368 0.000 0.780 75 P CB 0.161 31.482 31.700 -0.631 0.000 0.901 76 P HA 0.003 nan 4.420 nan 0.000 0.268 76 P C -0.241 177.041 177.300 -0.029 0.000 1.205 76 P CA 0.059 63.179 63.100 0.035 0.000 0.771 76 P CB 0.441 31.955 31.700 -0.310 0.000 0.858 77 S N 2.339 118.013 115.700 -0.044 0.000 2.580 77 S HA 0.013 4.483 4.470 0.001 0.000 0.266 77 S C 1.192 175.778 174.600 -0.025 0.000 1.354 77 S CA -0.175 58.011 58.200 -0.024 0.000 1.008 77 S CB -0.191 62.988 63.200 -0.035 0.000 0.898 77 S HN 0.367 nan 8.310 nan 0.000 0.555 78 N N 1.003 119.705 118.700 0.002 0.000 2.166 78 N HA -0.084 4.657 4.740 0.001 0.000 0.186 78 N C 1.761 177.253 175.510 -0.029 0.000 1.019 78 N CA 1.124 54.184 53.050 0.017 0.000 0.856 78 N CB -0.250 38.249 38.487 0.020 0.000 0.993 78 N HN 0.527 nan 8.380 nan 0.000 0.426 79 Q N 0.217 119.974 119.800 -0.072 0.000 2.230 79 Q HA 0.071 4.411 4.340 0.001 0.000 0.202 79 Q C 2.056 177.916 176.000 -0.233 0.000 0.963 79 Q CA 0.608 56.334 55.803 -0.127 0.000 0.866 79 Q CB -0.041 28.624 28.738 -0.123 0.000 0.931 79 Q HN 0.512 nan 8.270 nan 0.000 0.452 80 I N -0.227 120.193 120.570 -0.249 0.000 2.202 80 I HA -0.212 3.958 4.170 0.001 0.000 0.242 80 I C 2.154 178.123 176.117 -0.248 0.000 1.091 80 I CA 0.740 61.810 61.300 -0.384 0.000 1.368 80 I CB -0.247 37.528 38.000 -0.376 0.000 1.058 80 I HN -0.039 nan 8.210 nan 0.000 0.410 81 V N 0.758 120.616 119.914 -0.093 0.000 2.407 81 V HA -0.317 3.803 4.120 0.001 0.000 0.248 81 V C 2.035 178.207 176.094 0.130 0.000 1.055 81 V CA 2.127 64.480 62.300 0.089 0.000 1.049 81 V CB -0.688 31.235 31.823 0.168 0.000 0.662 81 V HN 0.415 nan 8.190 nan 0.000 0.455 82 D N 0.259 120.666 120.400 0.011 0.000 2.088 82 D HA -0.195 4.446 4.640 0.001 0.000 0.191 82 D C 1.912 178.177 176.300 -0.059 0.000 0.992 82 D CA 1.666 55.659 54.000 -0.011 0.000 0.831 82 D CB -0.174 40.593 40.800 -0.055 0.000 0.973 82 D HN 0.385 nan 8.370 nan 0.000 0.447 83 D N -0.253 120.015 120.400 -0.221 0.000 2.133 83 D HA -0.188 4.452 4.640 0.001 0.000 0.195 83 D C 1.864 178.075 176.300 -0.147 0.000 0.997 83 D CA 0.572 54.375 54.000 -0.328 0.000 0.840 83 D CB -0.608 39.670 40.800 -0.871 0.000 0.947 83 D HN 0.513 nan 8.370 nan 0.000 0.452 84 W N 1.655 122.796 121.300 -0.265 0.000 2.338 84 W HA -0.165 4.495 4.660 0.001 0.000 0.304 84 W C 1.664 178.280 176.519 0.161 0.000 1.212 84 W CA 0.770 58.188 57.345 0.122 0.000 1.264 84 W CB -0.313 29.209 29.460 0.102 0.000 1.142 84 W HN -0.010 nan 8.180 nan 0.000 0.512 85 L N 1.487 122.712 121.223 0.005 0.000 2.217 85 L HA -0.190 4.150 4.340 0.001 0.000 0.211 85 L C 2.852 179.681 176.870 -0.068 0.000 1.107 85 L CA 1.528 56.324 54.840 -0.072 0.000 0.783 85 L CB -0.856 41.266 42.059 0.104 0.000 0.919 85 L HN -0.008 nan 8.230 nan 0.000 0.442 86 S N 0.098 115.778 115.700 -0.034 0.000 2.414 86 S HA -0.148 4.322 4.470 0.001 0.000 0.227 86 S C 1.883 176.460 174.600 -0.038 0.000 1.022 86 S CA 0.576 58.764 58.200 -0.021 0.000 0.958 86 S CB -0.537 62.659 63.200 -0.007 0.000 0.797 86 S HN 0.298 nan 8.310 nan 0.000 0.493 87 L N 2.384 123.584 121.223 -0.038 0.000 1.976 87 L HA -0.014 4.326 4.340 0.001 0.000 0.209 87 L C 2.415 179.172 176.870 -0.189 0.000 1.071 87 L CA 1.699 56.503 54.840 -0.059 0.000 0.746 87 L CB -0.908 41.180 42.059 0.049 0.000 0.890 87 L HN 0.193 nan 8.230 nan 0.000 0.432 88 V N 0.301 120.049 119.914 -0.276 0.000 2.282 88 V HA -0.374 3.747 4.120 0.001 0.000 0.249 88 V C 2.712 178.841 176.094 0.058 0.000 1.057 88 V CA 2.405 64.622 62.300 -0.139 0.000 1.032 88 V CB -0.943 30.821 31.823 -0.097 0.000 0.645 88 V HN 0.599 nan 8.190 nan 0.000 0.447 89 K N -0.294 120.115 120.400 0.015 0.000 2.097 89 K HA -0.148 4.172 4.320 0.001 0.000 0.206 89 K C 1.986 178.605 176.600 0.031 0.000 1.049 89 K CA 1.824 58.141 56.287 0.050 0.000 0.933 89 K CB -0.125 32.389 32.500 0.024 0.000 0.717 89 K HN 0.485 nan 8.250 nan 0.000 0.442 90 I N -0.163 120.393 120.570 -0.023 0.000 2.628 90 I HA -0.105 4.066 4.170 0.001 0.000 0.255 90 I C 2.213 178.285 176.117 -0.075 0.000 1.119 90 I CA 0.225 61.506 61.300 -0.033 0.000 1.448 90 I CB -0.093 37.886 38.000 -0.034 0.000 1.133 90 I HN 0.037 nan 8.210 nan 0.000 0.438 91 K N 1.821 122.113 120.400 -0.180 0.000 2.020 91 K HA -0.181 4.139 4.320 0.001 0.000 0.212 91 K C 1.849 178.289 176.600 -0.268 0.000 1.050 91 K CA 2.110 58.221 56.287 -0.292 0.000 0.929 91 K CB -0.602 31.587 32.500 -0.518 0.000 0.714 91 K HN 0.165 nan 8.250 nan 0.000 0.443 92 F N -0.293 119.607 119.950 -0.084 0.000 2.333 92 F HA -0.100 4.427 4.527 0.001 0.000 0.300 92 F C 2.353 178.117 175.800 -0.060 0.000 1.083 92 F CA 0.929 58.877 58.000 -0.086 0.000 1.395 92 F CB -0.020 38.916 39.000 -0.107 0.000 1.056 92 F HN 0.009 nan 8.300 nan 0.000 0.529 93 R N 0.014 120.574 120.500 0.101 0.000 2.090 93 R HA -0.063 4.277 4.340 0.001 0.000 0.219 93 R C 2.178 178.491 176.300 0.021 0.000 1.100 93 R CA 0.770 56.901 56.100 0.052 0.000 0.991 93 R CB -0.198 30.123 30.300 0.034 0.000 0.893 93 R HN 0.211 nan 8.270 nan 0.000 0.443 94 E N 0.649 120.847 120.200 -0.003 0.000 2.077 94 E HA -0.146 4.204 4.350 0.001 0.000 0.193 94 E C -0.206 176.386 176.600 -0.013 0.000 0.989 94 E CA 1.034 57.424 56.400 -0.016 0.000 0.800 94 E CB 0.324 30.002 29.700 -0.037 0.000 0.746 94 E HN 0.254 nan 8.360 nan 0.000 0.452 95 E N 1.036 121.225 120.200 -0.018 0.000 3.167 95 E HA 0.229 4.579 4.350 0.001 0.000 0.212 95 E C -2.548 174.069 176.600 0.028 0.000 1.143 95 E CA -1.956 54.440 56.400 -0.008 0.000 1.002 95 E CB 1.550 31.230 29.700 -0.033 0.000 1.315 95 E HN 0.126 nan 8.360 nan 0.000 0.422 96 P HA -0.081 nan 4.420 nan 0.000 0.260 96 P C 0.819 178.149 177.300 0.049 0.000 1.172 96 P CA 1.111 64.241 63.100 0.051 0.000 0.760 96 P CB 0.531 32.247 31.700 0.025 0.000 0.773 97 G N 1.737 110.580 108.800 0.072 0.000 2.176 97 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 97 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 97 G C 0.497 175.440 174.900 0.072 0.000 0.979 97 G CA -0.068 45.064 45.100 0.053 0.000 0.641 97 G HN 0.834 nan 8.290 nan 0.000 0.530 98 C N -0.816 118.545 119.300 0.101 0.000 2.553 98 C HA 0.829 5.290 4.460 0.001 0.000 0.345 98 C C 1.329 176.397 174.990 0.131 0.000 1.369 98 C CA -0.692 58.367 59.018 0.068 0.000 2.447 98 C CB 1.067 28.804 27.740 -0.005 0.000 2.358 98 C HN 1.184 nan 8.230 nan 0.000 0.676 99 C N 2.182 121.525 119.300 0.072 0.000 2.441 99 C HA 0.710 5.170 4.460 0.001 0.000 0.318 99 C C -0.353 174.652 174.990 0.024 0.000 1.222 99 C CA -0.623 58.454 59.018 0.099 0.000 1.474 99 C CB -0.466 27.346 27.740 0.120 0.000 2.125 99 C HN 0.855 nan 8.230 nan 0.000 0.479 100 I N 5.546 126.120 120.570 0.006 0.000 2.321 100 I HA 0.431 4.601 4.170 0.001 0.000 0.291 100 I C 0.647 176.925 176.117 0.267 0.000 0.998 100 I CA -0.092 61.234 61.300 0.043 0.000 1.227 100 I CB 1.397 39.378 38.000 -0.031 0.000 1.368 100 I HN 0.836 nan 8.210 nan 0.000 0.466 101 A N 7.162 130.110 122.820 0.214 0.000 2.289 101 A HA 0.652 4.972 4.320 0.001 0.000 0.298 101 A C -0.436 177.341 177.584 0.323 0.000 1.208 101 A CA -0.372 51.809 52.037 0.241 0.000 0.845 101 A CB 0.702 19.761 19.000 0.098 0.000 1.125 101 A HN 0.481 nan 8.150 nan 0.000 0.517 102 V N 5.410 125.537 119.914 0.356 0.000 2.448 102 V HA 0.522 4.643 4.120 0.001 0.000 0.295 102 V C -0.202 176.052 176.094 0.267 0.000 1.025 102 V CA -0.465 62.015 62.300 0.300 0.000 0.859 102 V CB 1.352 33.314 31.823 0.233 0.000 0.988 102 V HN 1.056 nan 8.190 nan 0.000 0.431 103 H N 2.916 122.071 119.070 0.141 0.000 2.930 103 H HA 0.789 5.345 4.556 0.001 0.000 0.371 103 H C -0.877 174.514 175.328 0.104 0.000 1.169 103 H CA -0.136 55.986 56.048 0.122 0.000 1.157 103 H CB 2.300 32.174 29.762 0.187 0.000 1.789 103 H HN 0.643 nan 8.280 nan 0.000 0.547 104 S N 1.873 117.494 115.700 -0.132 0.000 3.255 104 S HA 0.422 4.892 4.470 0.001 0.000 0.305 104 S C 0.804 175.406 174.600 0.003 0.000 1.067 104 S CA -0.065 58.034 58.200 -0.168 0.000 0.966 104 S CB 0.776 63.913 63.200 -0.106 0.000 1.366 104 S HN 0.291 nan 8.310 nan 0.000 0.717 105 V N 1.059 120.967 119.914 -0.009 0.000 2.256 105 V HA 0.189 4.309 4.120 0.001 0.000 0.240 105 V C 2.661 178.800 176.094 0.075 0.000 1.036 105 V CA 1.852 64.168 62.300 0.027 0.000 1.008 105 V CB -1.369 30.441 31.823 -0.022 0.000 0.648 105 V HN 0.957 nan 8.190 nan 0.000 0.453 106 A N -1.039 121.814 122.820 0.055 0.000 2.197 106 A HA 0.458 4.778 4.320 0.001 0.000 0.210 106 A C 1.906 179.604 177.584 0.190 0.000 1.180 106 A CA 0.974 53.083 52.037 0.121 0.000 0.846 106 A CB 0.017 19.029 19.000 0.019 0.000 0.884 106 A HN 1.331 nan 8.150 nan 0.000 0.487 107 G N -0.822 108.010 108.800 0.052 0.000 2.153 107 G HA2 -0.247 3.714 3.960 0.001 0.000 0.252 107 G HA3 -0.247 3.714 3.960 0.001 0.000 0.252 107 G C 0.565 175.404 174.900 -0.103 0.000 0.994 107 G CA 0.673 45.748 45.100 -0.041 0.000 0.698 107 G HN 0.526 nan 8.290 nan 0.000 0.521 108 L N -0.827 120.329 121.223 -0.112 0.000 2.664 108 L HA 0.465 4.805 4.340 0.001 0.000 0.233 108 L C 2.133 178.820 176.870 -0.304 0.000 1.113 108 L CA 0.792 55.522 54.840 -0.184 0.000 0.896 108 L CB 0.363 42.359 42.059 -0.106 0.000 1.163 108 L HN 0.324 nan 8.230 nan 0.000 0.497 109 G N -0.594 108.051 108.800 -0.258 0.000 2.449 109 G HA2 0.075 4.035 3.960 0.001 0.000 0.192 109 G HA3 0.075 4.035 3.960 0.001 0.000 0.192 109 G C 1.195 175.952 174.900 -0.238 0.000 1.776 109 G CA -0.151 44.783 45.100 -0.277 0.000 0.699 109 G HN -0.105 nan 8.290 nan 0.000 0.745 110 R N 0.639 121.009 120.500 -0.216 0.000 2.112 110 R HA -0.099 4.241 4.340 0.001 0.000 0.242 110 R C 2.893 179.194 176.300 0.002 0.000 1.137 110 R CA 1.783 57.805 56.100 -0.130 0.000 0.944 110 R CB -0.461 29.628 30.300 -0.352 0.000 0.857 110 R HN 0.355 nan 8.270 nan 0.000 0.435 111 A N 1.528 124.303 122.820 -0.074 0.000 1.845 111 A HA -0.078 4.242 4.320 0.001 0.000 0.215 111 A C -0.463 177.041 177.584 -0.133 0.000 1.195 111 A CA 1.254 53.236 52.037 -0.092 0.000 0.616 111 A CB -1.504 17.463 19.000 -0.055 0.000 0.832 111 A HN 0.236 nan 8.150 nan 0.000 0.443 112 P HA -0.074 nan 4.420 nan 0.000 0.222 112 P C 1.536 178.846 177.300 0.016 0.000 1.147 112 P CA 1.160 64.176 63.100 -0.141 0.000 0.790 112 P CB -0.175 31.299 31.700 -0.376 0.000 0.780 113 V N 0.575 120.489 119.914 -0.000 0.000 2.261 113 V HA -0.221 3.899 4.120 0.001 0.000 0.246 113 V C 2.813 178.916 176.094 0.016 0.000 1.047 113 V CA 1.606 64.028 62.300 0.203 0.000 1.015 113 V CB -1.161 30.785 31.823 0.205 0.000 0.642 113 V HN 0.020 nan 8.190 nan 0.000 0.446 114 L N -0.476 120.612 121.223 -0.225 0.000 2.046 114 L HA -0.164 4.176 4.340 0.001 0.000 0.208 114 L C 2.497 179.168 176.870 -0.332 0.000 1.077 114 L CA 1.208 55.666 54.840 -0.637 0.000 0.747 114 L CB -0.794 40.409 42.059 -1.427 0.000 0.896 114 L HN 0.201 nan 8.230 nan 0.000 0.432 115 V N 0.258 120.017 119.914 -0.259 0.000 2.392 115 V HA -0.316 3.804 4.120 0.001 0.000 0.249 115 V C 2.781 178.870 176.094 -0.008 0.000 1.059 115 V CA 1.815 63.990 62.300 -0.208 0.000 1.051 115 V CB -0.880 30.825 31.823 -0.197 0.000 0.658 115 V HN 0.493 nan 8.190 nan 0.000 0.455 116 A N -0.030 122.828 122.820 0.064 0.000 1.877 116 A HA -0.168 4.152 4.320 0.001 0.000 0.216 116 A C 2.185 179.773 177.584 0.006 0.000 1.186 116 A CA 1.861 53.943 52.037 0.076 0.000 0.620 116 A CB -0.578 18.497 19.000 0.126 0.000 0.822 116 A HN 0.507 nan 8.150 nan 0.000 0.443 117 L N -0.742 120.460 121.223 -0.035 0.000 2.079 117 L HA -0.244 4.096 4.340 0.001 0.000 0.210 117 L C 3.053 179.994 176.870 0.118 0.000 1.081 117 L CA 1.126 55.901 54.840 -0.109 0.000 0.752 117 L CB -0.664 41.314 42.059 -0.134 0.000 0.896 117 L HN 0.462 nan 8.230 nan 0.000 0.433 118 A N 0.270 123.260 122.820 0.283 0.000 1.873 118 A HA -0.127 4.194 4.320 0.001 0.000 0.215 118 A C 2.257 179.970 177.584 0.215 0.000 1.186 118 A CA 1.254 53.477 52.037 0.310 0.000 0.616 118 A CB -0.669 18.572 19.000 0.401 0.000 0.823 118 A HN 0.341 nan 8.150 nan 0.000 0.442 119 L N -0.457 120.861 121.223 0.157 0.000 2.083 119 L HA -0.195 4.145 4.340 0.001 0.000 0.209 119 L C 2.471 179.387 176.870 0.076 0.000 1.083 119 L CA 1.111 56.012 54.840 0.102 0.000 0.752 119 L CB -0.549 41.475 42.059 -0.059 0.000 0.899 119 L HN 0.404 nan 8.230 nan 0.000 0.433 120 I N -0.590 120.016 120.570 0.059 0.000 2.163 120 I HA -0.237 3.934 4.170 0.001 0.000 0.240 120 I C 2.554 178.745 176.117 0.123 0.000 1.081 120 I CA 1.073 62.417 61.300 0.073 0.000 1.353 120 I CB -0.356 37.684 38.000 0.067 0.000 1.054 120 I HN 0.236 nan 8.210 nan 0.000 0.407 121 E N 0.917 121.209 120.200 0.153 0.000 2.209 121 E HA -0.179 4.171 4.350 0.001 0.000 0.196 121 E C 2.128 178.802 176.600 0.123 0.000 0.993 121 E CA 1.288 57.781 56.400 0.154 0.000 0.819 121 E CB -0.471 29.331 29.700 0.170 0.000 0.745 121 E HN 0.581 nan 8.360 nan 0.000 0.477 122 G N 0.277 109.162 108.800 0.142 0.000 2.679 122 G HA2 0.169 4.129 3.960 0.001 0.000 0.212 122 G HA3 0.169 4.129 3.960 0.001 0.000 0.212 122 G C 0.729 175.713 174.900 0.140 0.000 1.137 122 G CA 0.667 45.847 45.100 0.134 0.000 0.787 122 G HN 0.521 nan 8.290 nan 0.000 0.534 126 Y N 1.827 122.089 120.300 -0.062 0.000 2.139 126 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 126 Y C 1.353 177.180 175.900 -0.122 0.000 1.179 126 Y CA 2.252 60.291 58.100 -0.101 0.000 1.161 126 Y CB -0.299 38.104 38.460 -0.094 0.000 0.970 126 Y HN 0.683 nan 8.280 nan 0.000 0.511 127 E N 0.800 120.416 120.200 -0.973 0.000 2.051 127 E HA -0.180 4.171 4.350 0.001 0.000 0.192 127 E C 1.835 178.237 176.600 -0.330 0.000 0.991 127 E CA 1.654 57.584 56.400 -0.784 0.000 0.799 127 E CB -0.557 28.763 29.700 -0.633 0.000 0.748 127 E HN 0.642 nan 8.360 nan 0.000 0.449 128 D N 0.538 120.792 120.400 -0.244 0.000 2.144 128 D HA -0.120 4.521 4.640 0.001 0.000 0.199 128 D C 1.857 178.095 176.300 -0.103 0.000 0.984 128 D CA 1.440 55.352 54.000 -0.145 0.000 0.834 128 D CB -0.154 40.554 40.800 -0.154 0.000 0.955 128 D HN 0.237 nan 8.370 nan 0.000 0.465 129 A N 1.017 123.763 122.820 -0.124 0.000 1.898 129 A HA -0.108 4.212 4.320 0.001 0.000 0.216 129 A C 2.595 180.176 177.584 -0.004 0.000 1.181 129 A CA 0.979 52.972 52.037 -0.073 0.000 0.620 129 A CB -0.718 18.242 19.000 -0.067 0.000 0.819 129 A HN 0.111 nan 8.150 nan 0.000 0.442 130 V N 0.164 120.014 119.914 -0.106 0.000 2.233 130 V HA -0.298 3.823 4.120 0.001 0.000 0.247 130 V C 2.791 178.896 176.094 0.018 0.000 1.050 130 V CA 2.145 64.349 62.300 -0.159 0.000 1.010 130 V CB -0.875 30.819 31.823 -0.216 0.000 0.637 130 V HN 0.552 nan 8.190 nan 0.000 0.444 131 Q N -0.837 118.967 119.800 0.008 0.000 2.030 131 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 131 Q C 2.150 178.206 176.000 0.093 0.000 0.986 131 Q CA 2.107 57.935 55.803 0.042 0.000 0.843 131 Q CB -0.792 27.954 28.738 0.013 0.000 0.904 131 Q HN 0.644 nan 8.270 nan 0.000 0.420 132 F N 1.125 121.050 119.950 -0.041 0.000 2.147 132 F HA -0.252 4.275 4.527 0.001 0.000 0.301 132 F C 2.085 177.899 175.800 0.023 0.000 1.084 132 F CA 1.335 59.316 58.000 -0.033 0.000 1.268 132 F CB -0.112 38.832 39.000 -0.094 0.000 1.009 132 F HN 0.000 nan 8.300 nan 0.000 0.486 133 I N -0.718 119.996 120.570 0.240 0.000 2.277 133 I HA -0.190 3.980 4.170 0.001 0.000 0.243 133 I C 2.420 178.611 176.117 0.123 0.000 1.094 133 I CA 0.893 62.317 61.300 0.207 0.000 1.393 133 I CB -0.474 37.746 38.000 0.366 0.000 1.078 133 I HN -0.064 nan 8.210 nan 0.000 0.417 134 R N 0.428 121.020 120.500 0.152 0.000 2.193 134 R HA -0.168 4.173 4.340 0.001 0.000 0.229 134 R C 2.297 178.615 176.300 0.029 0.000 1.110 134 R CA 0.822 56.987 56.100 0.107 0.000 0.988 134 R CB -0.162 30.214 30.300 0.127 0.000 0.871 134 R HN 0.326 nan 8.270 nan 0.000 0.458 135 Q N 0.331 120.120 119.800 -0.019 0.000 2.291 135 Q HA -0.160 4.180 4.340 0.001 0.000 0.206 135 Q C 1.097 177.056 176.000 -0.068 0.000 0.976 135 Q CA 1.494 57.259 55.803 -0.063 0.000 0.875 135 Q CB 0.297 28.954 28.738 -0.136 0.000 0.927 135 Q HN 0.047 nan 8.270 nan 0.000 0.450 136 K N -0.704 119.657 120.400 -0.064 0.000 2.335 136 K HA 0.078 4.398 4.320 0.001 0.000 0.195 136 K C 0.171 176.764 176.600 -0.012 0.000 1.058 136 K CA 0.244 56.505 56.287 -0.044 0.000 0.988 136 K CB 0.622 33.092 32.500 -0.049 0.000 0.880 136 K HN -0.204 nan 8.250 nan 0.000 0.513 137 R N 0.352 120.855 120.500 0.004 0.000 2.467 137 R HA 0.298 4.638 4.340 0.001 0.000 0.299 137 R C 0.278 176.590 176.300 0.019 0.000 1.120 137 R CA -0.387 55.715 56.100 0.002 0.000 0.940 137 R CB 0.195 30.483 30.300 -0.019 0.000 1.161 137 R HN -0.051 nan 8.270 nan 0.000 0.506 138 R N 2.387 122.897 120.500 0.017 0.000 2.248 138 R HA -0.184 4.157 4.340 0.001 0.000 0.236 138 R C 0.481 176.804 176.300 0.038 0.000 1.111 138 R CA 2.605 58.720 56.100 0.026 0.000 0.894 138 R CB -0.531 29.780 30.300 0.019 0.000 0.905 138 R HN 0.679 nan 8.270 nan 0.000 0.426 139 G N -1.749 107.066 108.800 0.025 0.000 4.126 139 G HA2 0.455 4.416 3.960 0.001 0.000 0.282 139 G HA3 0.455 4.416 3.960 0.001 0.000 0.282 139 G C 0.317 175.216 174.900 -0.002 0.000 1.221 139 G CA 0.196 45.314 45.100 0.030 0.000 1.527 139 G HN 0.522 nan 8.290 nan 0.000 0.612 140 A N 0.683 123.513 122.820 0.017 0.000 2.119 140 A HA 0.506 4.826 4.320 0.001 0.000 0.217 140 A C 0.257 177.540 177.584 -0.500 0.000 1.153 140 A CA 0.555 52.480 52.037 -0.187 0.000 0.692 140 A CB -0.084 18.877 19.000 -0.065 0.000 0.799 140 A HN 0.414 nan 8.150 nan 0.000 0.458 141 F N -1.365 118.598 119.950 0.023 0.000 2.631 141 F HA 0.420 4.948 4.527 0.001 0.000 0.308 141 F C -0.118 175.694 175.800 0.020 0.000 1.097 141 F CA -1.295 56.720 58.000 0.025 0.000 0.952 141 F CB 1.483 40.510 39.000 0.045 0.000 1.307 141 F HN 0.197 nan 8.300 nan 0.000 0.450 142 N N -0.955 117.859 118.700 0.190 0.000 2.525 142 N HA 0.442 5.183 4.740 0.001 0.000 0.288 142 N C 0.303 175.884 175.510 0.118 0.000 1.242 142 N CA -0.424 52.692 53.050 0.109 0.000 0.905 142 N CB 0.827 39.340 38.487 0.044 0.000 1.258 142 N HN 0.385 nan 8.380 nan 0.000 0.551 143 S N 0.460 116.204 115.700 0.074 0.000 2.427 143 S HA -0.279 4.191 4.470 0.001 0.000 0.231 143 S C 1.408 176.046 174.600 0.064 0.000 1.045 143 S CA 1.787 60.024 58.200 0.061 0.000 1.154 143 S CB -0.698 62.525 63.200 0.039 0.000 1.093 143 S HN 0.662 nan 8.310 nan 0.000 0.422 144 K N 1.155 121.586 120.400 0.052 0.000 2.020 144 K HA -0.186 4.134 4.320 0.001 0.000 0.212 144 K C 2.623 179.282 176.600 0.098 0.000 1.050 144 K CA 1.751 58.070 56.287 0.054 0.000 0.929 144 K CB -0.303 32.211 32.500 0.023 0.000 0.714 144 K HN 0.439 nan 8.250 nan 0.000 0.443 145 Q N 0.515 120.388 119.800 0.122 0.000 2.045 145 Q HA -0.183 4.157 4.340 0.001 0.000 0.206 145 Q C 2.230 178.359 176.000 0.215 0.000 0.991 145 Q CA 1.496 57.429 55.803 0.217 0.000 0.851 145 Q CB -0.293 28.613 28.738 0.280 0.000 0.911 145 Q HN 0.323 nan 8.270 nan 0.000 0.418 146 L N 0.179 121.488 121.223 0.144 0.000 2.131 146 L HA -0.189 4.151 4.340 0.001 0.000 0.210 146 L C 2.359 179.178 176.870 -0.085 0.000 1.092 146 L CA 0.353 55.197 54.840 0.006 0.000 0.759 146 L CB -0.334 41.753 42.059 0.047 0.000 0.903 146 L HN 0.260 nan 8.230 nan 0.000 0.435 147 L N -0.896 120.324 121.223 -0.004 0.000 2.056 147 L HA -0.256 4.084 4.340 0.001 0.000 0.207 147 L C 2.437 179.291 176.870 -0.027 0.000 1.078 147 L CA 1.757 56.579 54.840 -0.031 0.000 0.749 147 L CB -0.798 41.276 42.059 0.025 0.000 0.901 147 L HN 0.183 nan 8.230 nan 0.000 0.433 148 Y N -0.191 120.069 120.300 -0.066 0.000 2.097 148 Y HA -0.251 4.299 4.550 0.001 0.000 0.282 148 Y C 2.271 178.132 175.900 -0.064 0.000 1.152 148 Y CA 1.988 60.070 58.100 -0.030 0.000 1.136 148 Y CB -0.514 37.959 38.460 0.020 0.000 0.975 148 Y HN 0.174 nan 8.280 nan 0.000 0.498 149 L N 0.231 121.288 121.223 -0.277 0.000 2.191 149 L HA -0.191 4.150 4.340 0.001 0.000 0.212 149 L C 2.528 179.027 176.870 -0.619 0.000 1.103 149 L CA 1.797 56.377 54.840 -0.433 0.000 0.769 149 L CB -0.541 41.341 42.059 -0.295 0.000 0.908 149 L HN 0.350 nan 8.230 nan 0.000 0.438 150 E N 0.804 120.495 120.200 -0.848 0.000 2.152 150 E HA -0.186 4.165 4.350 0.001 0.000 0.192 150 E C 1.511 177.868 176.600 -0.406 0.000 0.983 150 E CA 0.938 56.689 56.400 -1.082 0.000 0.818 150 E CB 0.257 29.465 29.700 -0.819 0.000 0.758 150 E HN 0.434 nan 8.360 nan 0.000 0.467 151 K N -0.318 119.923 120.400 -0.266 0.000 2.358 151 K HA 0.030 4.351 4.320 0.001 0.000 0.197 151 K C -0.275 176.245 176.600 -0.134 0.000 1.025 151 K CA -0.381 55.821 56.287 -0.142 0.000 1.104 151 K CB 0.275 32.726 32.500 -0.082 0.000 0.855 151 K HN 0.098 nan 8.250 nan 0.000 0.531 152 Y N 2.677 122.783 120.300 -0.323 0.000 2.526 152 Y HA 0.006 4.556 4.550 0.001 0.000 0.330 152 Y C -0.237 175.572 175.900 -0.151 0.000 1.156 152 Y CA -0.127 57.788 58.100 -0.308 0.000 1.419 152 Y CB 0.477 38.675 38.460 -0.436 0.000 1.250 152 Y HN -0.138 nan 8.280 nan 0.000 0.540 153 R N 8.482 128.549 120.500 -0.722 0.000 2.265 153 R HA 0.316 4.656 4.340 0.001 0.000 0.328 153 R C -2.330 173.610 176.300 -0.599 0.000 0.969 153 R CA -1.857 53.962 56.100 -0.468 0.000 0.832 153 R CB 0.922 31.043 30.300 -0.299 0.000 1.139 153 R HN 0.556 nan 8.270 nan 0.000 0.457 154 P HA 0.179 nan 4.420 nan 0.000 0.277 154 P C -0.783 176.493 177.300 -0.040 0.000 1.276 154 P CA -0.351 62.736 63.100 -0.022 0.000 0.788 154 P CB 0.939 32.715 31.700 0.127 0.000 1.114 155 K N 0.000 120.416 120.400 0.027 0.000 2.780 155 K HA 0.000 4.320 4.320 0.001 0.000 0.191 155 K CA 0.000 56.296 56.287 0.014 0.000 0.838 155 K CB 0.000 32.512 32.500 0.020 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543