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 2gu3_1_A DATA FIRST_RESID 34 DATA SEQUENCE KEEGHEAAAA EAKKETDLAH VDQVETFVGK EKYYVVKGTD KKGTALYVWV DATA SEQUENCE PADKKAKILS KEAKEGISED KAAKIIKDEG LVSKQKEVHL AREGNVLLWE DATA SEQUENCE VTYLDKEGQY SLSYVDFTTG KILKNITP 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.540 176.600 -0.099 0.000 0.988 34 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 34 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 35 E N 2.063 122.151 120.200 -0.187 0.000 2.259 35 E HA 0.043 4.393 4.350 -0.001 0.000 0.281 35 E C -0.465 175.921 176.600 -0.357 0.000 1.027 35 E CA -0.472 55.701 56.400 -0.378 0.000 0.838 35 E CB 1.557 30.761 29.700 -0.826 0.000 1.066 35 E HN 0.416 nan 8.360 nan 0.000 0.401 36 E N 0.657 120.730 120.200 -0.212 0.000 2.652 36 E HA -0.027 4.323 4.350 -0.001 0.000 0.255 36 E C 0.980 177.549 176.600 -0.052 0.000 0.952 36 E CA 1.463 57.809 56.400 -0.090 0.000 0.947 36 E CB -0.057 29.633 29.700 -0.016 0.000 0.912 36 E HN 0.727 nan 8.360 nan 0.000 0.489 37 G N 4.251 112.997 108.800 -0.089 0.000 2.234 37 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.260 37 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.260 37 G C 0.975 175.635 174.900 -0.401 0.000 0.987 37 G CA 0.681 45.605 45.100 -0.294 0.000 0.625 37 G HN 0.783 nan 8.290 nan 0.000 0.532 38 H N -0.025 118.865 119.070 -0.299 0.000 2.326 38 H HA 0.037 4.593 4.556 -0.002 0.000 0.301 38 H C 2.451 177.676 175.328 -0.170 0.000 1.081 38 H CA 1.163 57.079 56.048 -0.219 0.000 1.334 38 H CB 0.138 29.860 29.762 -0.067 0.000 1.385 38 H HN 0.561 nan 8.280 nan 0.000 0.504 39 E N 0.776 120.981 120.200 0.008 0.000 2.058 39 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 39 E C 2.431 178.996 176.600 -0.058 0.000 0.997 39 E CA 0.887 57.276 56.400 -0.019 0.000 0.801 39 E CB -0.005 29.685 29.700 -0.017 0.000 0.746 39 E HN 0.422 nan 8.360 nan 0.000 0.450 40 A N 0.938 123.699 122.820 -0.098 0.000 1.902 40 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 40 A C 2.334 179.846 177.584 -0.119 0.000 1.181 40 A CA 1.791 53.767 52.037 -0.102 0.000 0.623 40 A CB -0.674 18.257 19.000 -0.115 0.000 0.818 40 A HN 0.376 nan 8.150 nan 0.000 0.443 41 A N -0.185 122.506 122.820 -0.216 0.000 1.898 41 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 41 A C 2.501 180.043 177.584 -0.070 0.000 1.181 41 A CA 2.002 53.942 52.037 -0.161 0.000 0.620 41 A CB -0.989 17.836 19.000 -0.292 0.000 0.819 41 A HN 1.027 nan 8.150 nan 0.000 0.442 42 A N -0.038 122.738 122.820 -0.074 0.000 1.877 42 A HA 0.144 4.463 4.320 -0.001 0.000 0.216 42 A C 2.515 180.083 177.584 -0.026 0.000 1.186 42 A CA 2.153 54.166 52.037 -0.041 0.000 0.620 42 A CB -1.054 17.929 19.000 -0.029 0.000 0.822 42 A HN 1.064 nan 8.150 nan 0.000 0.443 43 A N -0.433 122.370 122.820 -0.028 0.000 1.902 43 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 43 A C 1.971 179.548 177.584 -0.011 0.000 1.181 43 A CA 2.149 54.175 52.037 -0.019 0.000 0.623 43 A CB -0.476 18.513 19.000 -0.020 0.000 0.818 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 E N 0.182 120.377 120.200 -0.009 0.000 2.077 44 E HA -0.045 4.304 4.350 -0.001 0.000 0.193 44 E C 2.018 178.629 176.600 0.017 0.000 0.989 44 E CA 1.476 57.881 56.400 0.009 0.000 0.800 44 E CB -0.429 29.284 29.700 0.021 0.000 0.746 44 E HN 0.475 nan 8.360 nan 0.000 0.452 45 A N 0.915 123.743 122.820 0.014 0.000 1.877 45 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 45 A C 2.078 179.665 177.584 0.004 0.000 1.186 45 A CA 1.865 53.911 52.037 0.017 0.000 0.620 45 A CB -0.452 18.551 19.000 0.006 0.000 0.822 45 A HN 0.184 nan 8.150 nan 0.000 0.443 46 K N -0.531 119.864 120.400 -0.008 0.000 2.148 46 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 46 K C 2.182 178.773 176.600 -0.015 0.000 1.050 46 K CA 1.406 57.681 56.287 -0.020 0.000 0.942 46 K CB -0.106 32.377 32.500 -0.029 0.000 0.724 46 K HN 0.542 nan 8.250 nan 0.000 0.446 47 K N 1.049 121.446 120.400 -0.006 0.000 2.062 47 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 47 K C 1.202 177.804 176.600 0.004 0.000 1.051 47 K CA 1.208 57.493 56.287 -0.002 0.000 0.941 47 K CB 0.332 32.832 32.500 0.001 0.000 0.719 47 K HN -0.040 nan 8.250 nan 0.000 0.440 48 E N 0.603 120.810 120.200 0.011 0.000 2.481 48 E HA 0.032 4.381 4.350 -0.001 0.000 0.198 48 E C 0.469 177.081 176.600 0.020 0.000 1.027 48 E CA 0.325 56.736 56.400 0.018 0.000 0.900 48 E CB 1.132 30.849 29.700 0.029 0.000 0.993 48 E HN 0.488 nan 8.360 nan 0.000 0.482 49 T N -2.904 111.659 114.554 0.014 0.000 2.669 49 T HA 0.315 4.664 4.350 -0.001 0.000 0.283 49 T C 0.170 174.871 174.700 0.001 0.000 1.019 49 T CA -0.679 61.429 62.100 0.015 0.000 1.039 49 T CB 1.292 70.176 68.868 0.026 0.000 1.374 49 T HN -0.371 nan 8.240 nan 0.000 0.523 50 D N 0.097 120.498 120.400 0.001 0.000 2.328 50 D HA 0.165 4.804 4.640 -0.001 0.000 0.226 50 D C 0.469 176.754 176.300 -0.025 0.000 1.066 50 D CA -0.049 53.944 54.000 -0.011 0.000 0.861 50 D CB -0.129 40.669 40.800 -0.004 0.000 0.912 50 D HN 0.299 nan 8.370 nan 0.000 0.521 51 L N 0.685 121.895 121.223 -0.022 0.000 2.513 51 L HA 0.134 4.474 4.340 -0.001 0.000 0.272 51 L C 1.018 177.841 176.870 -0.079 0.000 1.187 51 L CA 0.136 54.956 54.840 -0.033 0.000 0.895 51 L CB 1.005 43.054 42.059 -0.017 0.000 1.147 51 L HN -0.090 nan 8.230 nan 0.000 0.483 52 A N 4.231 126.966 122.820 -0.142 0.000 2.013 52 A HA 0.226 4.545 4.320 -0.001 0.000 0.204 52 A C 0.396 177.699 177.584 -0.467 0.000 1.262 52 A CA 0.214 52.049 52.037 -0.336 0.000 0.800 52 A CB -0.037 18.676 19.000 -0.478 0.000 0.909 52 A HN 0.743 nan 8.150 nan 0.000 0.472 53 H N -0.616 118.455 119.070 0.002 0.000 2.538 53 H HA 0.516 5.071 4.556 -0.001 0.000 0.353 53 H C -1.398 173.932 175.328 0.003 0.000 1.109 53 H CA -0.641 55.409 56.048 0.003 0.000 1.192 53 H CB 1.736 31.501 29.762 0.005 0.000 1.555 53 H HN -0.014 nan 8.280 nan 0.000 0.518 54 V N 2.784 122.768 119.914 0.117 0.000 2.394 54 V HA -0.004 4.115 4.120 -0.001 0.000 0.282 54 V C 0.913 177.046 176.094 0.065 0.000 1.031 54 V CA -0.263 62.075 62.300 0.063 0.000 0.881 54 V CB 1.663 33.504 31.823 0.029 0.000 0.982 54 V HN 0.778 nan 8.190 nan 0.000 0.451 55 D N 2.985 123.418 120.400 0.055 0.000 2.269 55 D HA 0.063 4.702 4.640 -0.001 0.000 0.220 55 D C 0.621 176.943 176.300 0.037 0.000 0.962 55 D CA 1.032 55.061 54.000 0.048 0.000 0.884 55 D CB 0.670 41.504 40.800 0.057 0.000 1.023 55 D HN 0.626 nan 8.370 nan 0.000 0.484 56 Q N -0.406 119.407 119.800 0.022 0.000 2.435 56 Q HA 0.524 4.863 4.340 -0.001 0.000 0.282 56 Q C -1.953 174.021 176.000 -0.044 0.000 1.020 56 Q CA -0.791 55.018 55.803 0.009 0.000 0.820 56 Q CB 2.574 31.323 28.738 0.018 0.000 1.436 56 Q HN -0.108 nan 8.270 nan 0.000 0.395 57 V N 1.809 121.675 119.914 -0.080 0.000 2.735 57 V HA 0.565 4.685 4.120 -0.001 0.000 0.310 57 V C -1.059 174.872 176.094 -0.271 0.000 1.061 57 V CA -0.670 61.480 62.300 -0.250 0.000 0.913 57 V CB 2.057 33.610 31.823 -0.449 0.000 1.005 57 V HN 0.791 nan 8.190 nan 0.000 0.428 58 E N 1.073 121.147 120.200 -0.210 0.000 2.314 58 E HA 0.523 4.872 4.350 -0.001 0.000 0.272 58 E C -1.246 175.410 176.600 0.093 0.000 0.884 58 E CA -0.799 55.614 56.400 0.023 0.000 0.753 58 E CB 2.385 32.142 29.700 0.094 0.000 1.213 58 E HN 0.613 nan 8.360 nan 0.000 0.432 59 T N 1.991 116.711 114.554 0.277 0.000 2.806 59 T HA 0.310 4.659 4.350 -0.001 0.000 0.290 59 T C -1.024 173.755 174.700 0.131 0.000 0.966 59 T CA -0.244 61.977 62.100 0.203 0.000 1.060 59 T CB 0.116 69.134 68.868 0.249 0.000 0.927 59 T HN 0.264 nan 8.240 nan 0.000 0.485 60 F N 4.317 124.257 119.950 -0.017 0.000 2.426 60 F HA 0.599 5.125 4.527 -0.001 0.000 0.348 60 F C -0.951 174.850 175.800 0.002 0.000 1.124 60 F CA -1.014 56.998 58.000 0.020 0.000 1.008 60 F CB 1.007 40.067 39.000 0.100 0.000 1.139 60 F HN 0.253 nan 8.300 nan 0.000 0.452 61 V N 6.956 126.310 119.914 -0.933 0.000 2.350 61 V HA 0.748 4.867 4.120 -0.001 0.000 0.285 61 V C 0.221 175.827 176.094 -0.814 0.000 1.014 61 V CA -0.036 61.892 62.300 -0.618 0.000 0.831 61 V CB 0.511 32.121 31.823 -0.356 0.000 1.000 61 V HN 1.004 nan 8.190 nan 0.000 0.433 62 G N 3.031 111.569 108.800 -0.436 0.000 3.340 62 G HA2 0.288 4.247 3.960 -0.001 0.000 0.176 62 G HA3 0.288 4.247 3.960 -0.001 0.000 0.176 62 G C 0.679 175.550 174.900 -0.047 0.000 1.103 62 G CA 0.015 45.028 45.100 -0.145 0.000 0.779 62 G HN 0.531 nan 8.290 nan 0.000 0.673 63 K N 0.063 120.478 120.400 0.026 0.000 2.103 63 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 63 K C 0.177 176.769 176.600 -0.013 0.000 1.048 63 K CA 1.432 57.722 56.287 0.004 0.000 0.930 63 K CB -0.061 32.449 32.500 0.017 0.000 0.716 63 K HN 0.432 nan 8.250 nan 0.000 0.444 64 E N -0.449 119.761 120.200 0.016 0.000 2.378 64 E HA 0.254 4.603 4.350 -0.001 0.000 0.265 64 E C -1.429 175.012 176.600 -0.264 0.000 0.932 64 E CA -0.882 55.432 56.400 -0.143 0.000 0.795 64 E CB 1.847 31.432 29.700 -0.193 0.000 1.296 64 E HN -0.062 nan 8.360 nan 0.000 0.438 65 K N 1.372 121.496 120.400 -0.459 0.000 2.159 65 K HA 0.395 4.715 4.320 -0.001 0.000 0.266 65 K C -1.446 174.680 176.600 -0.789 0.000 0.975 65 K CA -0.436 55.566 56.287 -0.475 0.000 0.865 65 K CB 0.542 32.810 32.500 -0.386 0.000 1.087 65 K HN 0.468 nan 8.250 nan 0.000 0.446 66 Y N 2.063 122.273 120.300 -0.150 0.000 2.512 66 Y HA 0.298 4.848 4.550 -0.001 0.000 0.348 66 Y C -1.039 174.680 175.900 -0.301 0.000 0.990 66 Y CA -0.826 57.207 58.100 -0.112 0.000 1.033 66 Y CB 1.446 39.999 38.460 0.156 0.000 1.259 66 Y HN 0.406 nan 8.280 nan 0.000 0.461 67 Y N 1.391 121.813 120.300 0.204 0.000 2.341 67 Y HA 0.498 5.047 4.550 -0.002 0.000 0.340 67 Y C -0.259 175.638 175.900 -0.005 0.000 0.997 67 Y CA -1.114 57.022 58.100 0.060 0.000 1.149 67 Y CB 0.886 39.348 38.460 0.003 0.000 1.171 67 Y HN 0.219 nan 8.280 nan 0.000 0.494 68 V N 5.482 125.398 119.914 0.002 0.000 2.364 68 V HA 0.335 4.454 4.120 -0.001 0.000 0.272 68 V C -0.287 175.649 176.094 -0.263 0.000 1.036 68 V CA -0.758 61.378 62.300 -0.272 0.000 0.880 68 V CB 1.025 32.618 31.823 -0.382 0.000 0.991 68 V HN 0.508 nan 8.190 nan 0.000 0.460 69 V N 6.184 125.936 119.914 -0.269 0.000 2.384 69 V HA 0.475 4.594 4.120 -0.001 0.000 0.287 69 V C -0.016 175.987 176.094 -0.151 0.000 1.020 69 V CA -0.882 61.320 62.300 -0.163 0.000 0.850 69 V CB 1.659 33.431 31.823 -0.085 0.000 0.987 69 V HN 0.805 nan 8.190 nan 0.000 0.436 70 K N 3.100 123.453 120.400 -0.078 0.000 2.270 70 K HA 0.862 5.181 4.320 -0.001 0.000 0.255 70 K C 0.239 176.883 176.600 0.073 0.000 0.936 70 K CA -0.404 55.919 56.287 0.060 0.000 0.809 70 K CB 2.423 34.955 32.500 0.054 0.000 1.131 70 K HN 0.915 nan 8.250 nan 0.000 0.427 71 G N 0.421 109.276 108.800 0.092 0.000 2.474 71 G HA2 0.333 4.292 3.960 -0.001 0.000 0.234 71 G HA3 0.333 4.292 3.960 -0.001 0.000 0.234 71 G C -1.315 173.620 174.900 0.058 0.000 1.204 71 G CA -0.495 44.650 45.100 0.076 0.000 0.939 71 G HN 0.551 nan 8.290 nan 0.000 0.491 72 T N -0.915 113.689 114.554 0.083 0.000 2.903 72 T HA 0.628 4.978 4.350 -0.001 0.000 0.299 72 T C -0.791 173.947 174.700 0.063 0.000 1.093 72 T CA -0.085 62.060 62.100 0.075 0.000 1.002 72 T CB 2.233 71.170 68.868 0.115 0.000 1.127 72 T HN 0.895 nan 8.240 nan 0.000 0.488 73 D N 0.460 120.880 120.400 0.032 0.000 2.447 73 D HA 0.187 4.826 4.640 -0.001 0.000 0.265 73 D C 1.268 177.582 176.300 0.023 0.000 1.250 73 D CA -0.874 53.127 54.000 0.002 0.000 1.046 73 D CB 0.675 41.473 40.800 -0.003 0.000 1.095 73 D HN 0.787 nan 8.370 nan 0.000 0.555 74 K N -0.858 119.535 120.400 -0.012 0.000 2.362 74 K HA -0.060 4.259 4.320 -0.001 0.000 0.200 74 K C 1.232 177.864 176.600 0.054 0.000 1.046 74 K CA 0.642 56.937 56.287 0.014 0.000 0.952 74 K CB -0.048 32.441 32.500 -0.018 0.000 0.753 74 K HN -0.009 nan 8.250 nan 0.000 0.466 75 K N 0.304 120.726 120.400 0.037 0.000 2.366 75 K HA 0.085 4.404 4.320 -0.001 0.000 0.198 75 K C 1.083 177.707 176.600 0.040 0.000 1.044 75 K CA 0.903 57.210 56.287 0.033 0.000 0.973 75 K CB 0.127 32.638 32.500 0.019 0.000 0.767 75 K HN 0.518 nan 8.250 nan 0.000 0.475 76 G N 0.028 108.863 108.800 0.059 0.000 2.157 76 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.239 76 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.239 76 G C 0.010 174.929 174.900 0.031 0.000 0.982 76 G CA 0.277 45.410 45.100 0.056 0.000 0.650 76 G HN 0.237 nan 8.290 nan 0.000 0.527 77 T N 1.851 116.418 114.554 0.021 0.000 2.779 77 T HA 0.561 4.910 4.350 -0.001 0.000 0.296 77 T C 0.907 175.596 174.700 -0.019 0.000 0.938 77 T CA 0.508 62.607 62.100 -0.001 0.000 1.119 77 T CB 1.395 70.260 68.868 -0.005 0.000 0.891 77 T HN 1.415 nan 8.240 nan 0.000 0.526 78 A N 3.761 126.556 122.820 -0.042 0.000 2.546 78 A HA 0.439 4.758 4.320 -0.001 0.000 0.243 78 A C -0.166 177.304 177.584 -0.190 0.000 1.063 78 A CA -0.158 51.821 52.037 -0.095 0.000 0.757 78 A CB -0.225 18.707 19.000 -0.114 0.000 0.991 78 A HN 0.706 nan 8.150 nan 0.000 0.503 79 L N 2.979 124.088 121.223 -0.191 0.000 2.422 79 L HA 0.711 5.050 4.340 -0.001 0.000 0.264 79 L C -1.718 175.055 176.870 -0.161 0.000 0.984 79 L CA -0.449 54.278 54.840 -0.188 0.000 0.819 79 L CB 1.743 43.769 42.059 -0.054 0.000 1.330 79 L HN 0.595 nan 8.230 nan 0.000 0.410 80 Y N 3.451 123.666 120.300 -0.142 0.000 2.377 80 Y HA 0.746 5.295 4.550 -0.001 0.000 0.339 80 Y C -0.363 175.288 175.900 -0.415 0.000 1.011 80 Y CA -1.371 56.457 58.100 -0.453 0.000 1.093 80 Y CB 2.073 40.007 38.460 -0.876 0.000 1.201 80 Y HN 0.276 nan 8.280 nan 0.000 0.455 81 V N 2.686 122.434 119.914 -0.278 0.000 2.577 81 V HA 0.322 4.442 4.120 -0.001 0.000 0.303 81 V C -1.056 174.976 176.094 -0.104 0.000 1.042 81 V CA -1.294 60.979 62.300 -0.045 0.000 0.872 81 V CB 1.890 33.721 31.823 0.013 0.000 0.998 81 V HN 0.731 nan 8.190 nan 0.000 0.423 82 W N 4.067 125.328 121.300 -0.064 0.000 2.278 82 W HA 0.561 5.220 4.660 -0.002 0.000 0.317 82 W C -0.842 175.720 176.519 0.072 0.000 1.030 82 W CA -0.622 56.692 57.345 -0.053 0.000 1.334 82 W CB 1.998 31.325 29.460 -0.223 0.000 1.215 82 W HN 0.311 nan 8.180 nan 0.000 0.405 83 V N 5.710 125.827 119.914 0.339 0.000 2.350 83 V HA 0.202 4.321 4.120 -0.001 0.000 0.276 83 V C -1.908 174.421 176.094 0.391 0.000 1.028 83 V CA -2.178 60.312 62.300 0.317 0.000 0.860 83 V CB 1.244 33.221 31.823 0.257 0.000 0.990 83 V HN 0.231 nan 8.190 nan 0.000 0.453 84 P HA 0.184 nan 4.420 nan 0.000 0.271 84 P C 0.556 177.899 177.300 0.071 0.000 1.216 84 P CA -0.097 63.083 63.100 0.134 0.000 0.776 84 P CB 1.042 32.834 31.700 0.154 0.000 0.881 85 A N 2.627 125.384 122.820 -0.105 0.000 1.969 85 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 85 A C 1.072 178.663 177.584 0.012 0.000 1.169 85 A CA 1.133 53.188 52.037 0.029 0.000 0.635 85 A CB -0.970 17.972 19.000 -0.097 0.000 0.810 85 A HN 0.532 nan 8.150 nan 0.000 0.445 86 D N 0.246 120.610 120.400 -0.059 0.000 2.346 86 D HA 0.092 4.731 4.640 -0.001 0.000 0.260 86 D C 0.809 177.119 176.300 0.016 0.000 1.252 86 D CA 0.140 54.123 54.000 -0.028 0.000 0.895 86 D CB 0.529 41.298 40.800 -0.052 0.000 1.097 86 D HN 0.230 nan 8.370 nan 0.000 0.489 87 K N 2.867 123.282 120.400 0.026 0.000 2.442 87 K HA -0.060 4.259 4.320 -0.001 0.000 0.198 87 K C 1.183 177.802 176.600 0.032 0.000 1.042 87 K CA 0.550 56.858 56.287 0.036 0.000 0.958 87 K CB 0.376 32.894 32.500 0.030 0.000 0.766 87 K HN 0.346 nan 8.250 nan 0.000 0.474 88 K N 0.172 120.586 120.400 0.024 0.000 2.400 88 K HA 0.102 4.422 4.320 -0.001 0.000 0.194 88 K C 0.894 177.512 176.600 0.031 0.000 1.033 88 K CA 0.096 56.397 56.287 0.023 0.000 1.021 88 K CB 0.299 32.808 32.500 0.014 0.000 0.808 88 K HN 0.026 nan 8.250 nan 0.000 0.505 89 A N 2.559 125.405 122.820 0.043 0.000 2.287 89 A HA 0.268 4.588 4.320 -0.001 0.000 0.273 89 A C 0.081 177.711 177.584 0.077 0.000 1.091 89 A CA -0.477 51.599 52.037 0.064 0.000 0.817 89 A CB 0.306 19.361 19.000 0.092 0.000 1.069 89 A HN 0.211 nan 8.150 nan 0.000 0.492 90 K N 1.263 121.708 120.400 0.075 0.000 2.130 90 K HA 0.596 4.916 4.320 -0.001 0.000 0.268 90 K C -0.992 175.661 176.600 0.088 0.000 0.983 90 K CA -0.426 55.899 56.287 0.063 0.000 0.893 90 K CB 0.978 33.497 32.500 0.031 0.000 1.066 90 K HN 0.503 nan 8.250 nan 0.000 0.450 91 I N 3.375 123.999 120.570 0.090 0.000 2.648 91 I HA 0.025 4.194 4.170 -0.001 0.000 0.284 91 I C -0.075 176.090 176.117 0.079 0.000 1.153 91 I CA -0.182 61.186 61.300 0.114 0.000 1.426 91 I CB 0.311 38.374 38.000 0.104 0.000 1.381 91 I HN 0.402 nan 8.210 nan 0.000 0.571 92 L N 6.062 127.344 121.223 0.099 0.000 2.346 92 L HA 0.581 4.920 4.340 -0.001 0.000 0.274 92 L C -0.229 176.776 176.870 0.224 0.000 1.007 92 L CA -0.396 54.471 54.840 0.045 0.000 0.818 92 L CB 1.985 43.934 42.059 -0.182 0.000 1.284 92 L HN 0.678 nan 8.230 nan 0.000 0.424 93 S N 1.641 117.445 115.700 0.173 0.000 2.564 93 S HA 0.771 5.241 4.470 -0.001 0.000 0.274 93 S C -1.195 173.542 174.600 0.229 0.000 1.124 93 S CA -1.004 57.358 58.200 0.269 0.000 0.869 93 S CB 2.817 66.106 63.200 0.148 0.000 1.105 93 S HN 0.470 nan 8.310 nan 0.000 0.472 94 K N 1.174 121.756 120.400 0.304 0.000 2.523 94 K HA 0.353 4.672 4.320 -0.001 0.000 0.257 94 K C -1.090 175.599 176.600 0.149 0.000 0.932 94 K CA -0.475 55.959 56.287 0.245 0.000 0.812 94 K CB 2.289 35.019 32.500 0.384 0.000 1.326 94 K HN 0.842 nan 8.250 nan 0.000 0.433 95 E N 1.005 121.261 120.200 0.094 0.000 2.414 95 E HA 0.023 4.373 4.350 -0.001 0.000 0.263 95 E C 1.008 177.615 176.600 0.011 0.000 1.000 95 E CA 0.080 56.480 56.400 -0.000 0.000 0.914 95 E CB 0.689 30.395 29.700 0.009 0.000 0.948 95 E HN 0.670 nan 8.360 nan 0.000 0.444 96 A N 4.767 127.433 122.820 -0.256 0.000 1.948 96 A HA -0.293 4.026 4.320 -0.001 0.000 0.220 96 A C 1.917 179.527 177.584 0.042 0.000 1.177 96 A CA 2.131 54.024 52.037 -0.239 0.000 0.636 96 A CB -0.519 18.207 19.000 -0.455 0.000 0.815 96 A HN 0.738 nan 8.150 nan 0.000 0.449 97 K N -0.283 120.119 120.400 0.003 0.000 2.442 97 K HA -0.054 4.265 4.320 -0.001 0.000 0.198 97 K C 1.027 177.632 176.600 0.009 0.000 1.042 97 K CA 1.446 57.739 56.287 0.011 0.000 0.958 97 K CB -0.157 32.344 32.500 0.002 0.000 0.766 97 K HN 0.562 nan 8.250 nan 0.000 0.474 98 E N 1.035 121.263 120.200 0.048 0.000 2.489 98 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 98 E C 0.399 176.943 176.600 -0.094 0.000 1.057 98 E CA -0.053 56.370 56.400 0.037 0.000 0.866 98 E CB 0.618 30.387 29.700 0.116 0.000 0.916 98 E HN 0.472 nan 8.360 nan 0.000 0.500 99 G N 1.249 109.844 108.800 -0.342 0.000 2.537 99 G HA2 0.510 4.470 3.960 -0.001 0.000 0.308 99 G HA3 0.510 4.470 3.960 -0.001 0.000 0.308 99 G C -0.017 174.634 174.900 -0.415 0.000 1.237 99 G CA -0.914 43.555 45.100 -1.051 0.000 0.968 99 G HN 0.133 nan 8.290 nan 0.000 0.481 100 I N -0.460 119.956 120.570 -0.257 0.000 2.938 100 I HA 0.423 4.592 4.170 -0.001 0.000 0.285 100 I C 0.850 177.022 176.117 0.091 0.000 1.182 100 I CA -0.642 60.630 61.300 -0.045 0.000 1.388 100 I CB 0.781 38.765 38.000 -0.026 0.000 1.390 100 I HN 0.474 nan 8.210 nan 0.000 0.600 101 S N 2.276 117.954 115.700 -0.037 0.000 2.614 101 S HA 0.097 4.566 4.470 -0.001 0.000 0.265 101 S C 0.894 175.134 174.600 -0.600 0.000 1.303 101 S CA -0.042 58.099 58.200 -0.097 0.000 1.000 101 S CB 1.438 64.582 63.200 -0.093 0.000 0.935 101 S HN 0.906 nan 8.310 nan 0.000 0.551 102 E N 0.598 120.290 120.200 -0.847 0.000 2.085 102 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 102 E C 0.880 177.078 176.600 -0.669 0.000 0.994 102 E CA 1.744 57.368 56.400 -1.295 0.000 0.801 102 E CB -0.275 28.977 29.700 -0.747 0.000 0.743 102 E HN 0.755 nan 8.360 nan 0.000 0.453 103 D N 0.223 120.393 120.400 -0.383 0.000 2.144 103 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 103 D C 1.854 178.010 176.300 -0.240 0.000 0.984 103 D CA 1.096 54.947 54.000 -0.249 0.000 0.834 103 D CB -0.161 40.545 40.800 -0.157 0.000 0.955 103 D HN 0.041 nan 8.370 nan 0.000 0.465 104 K N 1.095 121.342 120.400 -0.254 0.000 2.057 104 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 104 K C 1.833 178.304 176.600 -0.216 0.000 1.050 104 K CA 1.384 57.553 56.287 -0.197 0.000 0.935 104 K CB -0.569 31.837 32.500 -0.156 0.000 0.715 104 K HN 0.001 nan 8.250 nan 0.000 0.439 105 A N 0.753 123.369 122.820 -0.340 0.000 1.892 105 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 105 A C 2.417 179.882 177.584 -0.198 0.000 1.188 105 A CA 2.497 54.371 52.037 -0.272 0.000 0.631 105 A CB -1.295 17.422 19.000 -0.471 0.000 0.822 105 A HN 0.450 nan 8.150 nan 0.000 0.447 106 A N -0.594 122.087 122.820 -0.231 0.000 1.902 106 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 106 A C 2.180 179.668 177.584 -0.161 0.000 1.181 106 A CA 2.011 53.944 52.037 -0.173 0.000 0.623 106 A CB -0.451 18.455 19.000 -0.157 0.000 0.818 106 A HN 0.529 nan 8.150 nan 0.000 0.443 107 K N -0.199 120.111 120.400 -0.150 0.000 2.097 107 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 107 K C 1.867 178.398 176.600 -0.116 0.000 1.050 107 K CA 1.430 57.643 56.287 -0.122 0.000 0.938 107 K CB -0.323 32.113 32.500 -0.108 0.000 0.718 107 K HN 0.508 nan 8.250 nan 0.000 0.442 108 I N 1.474 121.976 120.570 -0.113 0.000 2.163 108 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 108 I C 2.149 178.199 176.117 -0.113 0.000 1.085 108 I CA 0.908 62.153 61.300 -0.092 0.000 1.347 108 I CB -0.171 37.789 38.000 -0.066 0.000 1.044 108 I HN 0.167 nan 8.210 nan 0.000 0.408 109 I N 0.587 121.062 120.570 -0.158 0.000 2.353 109 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 109 I C 2.453 178.410 176.117 -0.267 0.000 1.119 109 I CA 1.408 62.563 61.300 -0.242 0.000 1.417 109 I CB -1.262 36.512 38.000 -0.376 0.000 1.078 109 I HN 0.296 nan 8.210 nan 0.000 0.421 110 K N 1.140 121.407 120.400 -0.222 0.000 2.026 110 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 110 K C 1.525 178.050 176.600 -0.124 0.000 1.048 110 K CA 1.773 57.955 56.287 -0.175 0.000 0.929 110 K CB 0.005 32.425 32.500 -0.134 0.000 0.713 110 K HN 0.145 nan 8.250 nan 0.000 0.439 111 D N 0.661 120.999 120.400 -0.104 0.000 2.263 111 D HA -0.142 4.497 4.640 -0.001 0.000 0.208 111 D C 1.458 177.717 176.300 -0.068 0.000 0.971 111 D CA 0.934 54.889 54.000 -0.075 0.000 0.867 111 D CB 0.000 40.761 40.800 -0.064 0.000 0.929 111 D HN 0.344 nan 8.370 nan 0.000 0.492 112 E N -0.135 120.014 120.200 -0.085 0.000 2.482 112 E HA 0.073 4.423 4.350 -0.001 0.000 0.196 112 E C 1.159 177.721 176.600 -0.064 0.000 1.047 112 E CA 0.646 57.005 56.400 -0.069 0.000 0.869 112 E CB -0.234 29.421 29.700 -0.075 0.000 0.836 112 E HN 0.211 nan 8.360 nan 0.000 0.520 113 G N 0.266 109.020 108.800 -0.077 0.000 2.176 113 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.252 113 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.252 113 G C 0.605 175.472 174.900 -0.056 0.000 1.024 113 G CA 0.564 45.630 45.100 -0.057 0.000 0.755 113 G HN 0.344 nan 8.290 nan 0.000 0.507 114 L N -0.803 120.355 121.223 -0.108 0.000 2.585 114 L HA 0.278 4.617 4.340 -0.001 0.000 0.226 114 L C 0.757 177.588 176.870 -0.064 0.000 1.113 114 L CA 0.115 54.908 54.840 -0.079 0.000 0.876 114 L CB 0.544 42.514 42.059 -0.147 0.000 1.072 114 L HN 0.145 nan 8.230 nan 0.000 0.468 115 V N -0.218 119.614 119.914 -0.136 0.000 2.398 115 V HA 0.163 4.282 4.120 -0.001 0.000 0.286 115 V C 1.018 177.121 176.094 0.015 0.000 1.026 115 V CA 0.078 62.331 62.300 -0.079 0.000 0.868 115 V CB 1.651 33.350 31.823 -0.207 0.000 0.982 115 V HN 0.257 nan 8.190 nan 0.000 0.443 116 S N 3.195 118.944 115.700 0.081 0.000 2.441 116 S HA 0.200 4.669 4.470 -0.001 0.000 0.224 116 S C 0.629 175.261 174.600 0.053 0.000 1.043 116 S CA 0.062 58.295 58.200 0.056 0.000 0.948 116 S CB 0.157 63.395 63.200 0.063 0.000 0.810 116 S HN 0.548 nan 8.310 nan 0.000 0.504 117 K N 1.583 122.034 120.400 0.085 0.000 2.601 117 K HA 0.429 4.748 4.320 -0.001 0.000 0.249 117 K C -1.306 175.358 176.600 0.107 0.000 0.966 117 K CA -0.391 55.941 56.287 0.075 0.000 0.827 117 K CB 1.756 34.301 32.500 0.074 0.000 1.178 117 K HN 0.099 nan 8.250 nan 0.000 0.437 118 Q N 3.510 123.349 119.800 0.066 0.000 2.352 118 Q HA 0.245 4.584 4.340 -0.001 0.000 0.260 118 Q C -0.210 175.840 176.000 0.084 0.000 0.976 118 Q CA 0.626 56.472 55.803 0.071 0.000 0.881 118 Q CB 1.008 29.748 28.738 0.004 0.000 1.235 118 Q HN 0.628 nan 8.270 nan 0.000 0.419 119 K N 2.563 123.030 120.400 0.111 0.000 2.494 119 K HA 0.353 4.672 4.320 -0.001 0.000 0.244 119 K C -0.250 176.397 176.600 0.079 0.000 1.137 119 K CA 0.363 56.715 56.287 0.108 0.000 0.872 119 K CB 0.307 32.903 32.500 0.160 0.000 1.456 119 K HN 0.708 nan 8.250 nan 0.000 0.435 120 E N 0.058 120.313 120.200 0.092 0.000 2.429 120 E HA 0.489 4.839 4.350 -0.001 0.000 0.276 120 E C -1.508 175.108 176.600 0.028 0.000 0.953 120 E CA -0.766 55.658 56.400 0.039 0.000 0.787 120 E CB 3.080 32.838 29.700 0.097 0.000 1.307 120 E HN -0.163 nan 8.360 nan 0.000 0.458 121 V N 1.360 121.221 119.914 -0.087 0.000 2.760 121 V HA 0.437 4.556 4.120 -0.001 0.000 0.309 121 V C -1.370 174.674 176.094 -0.084 0.000 1.077 121 V CA -0.834 61.465 62.300 -0.002 0.000 0.910 121 V CB 1.811 33.591 31.823 -0.071 0.000 1.008 121 V HN 0.662 nan 8.190 nan 0.000 0.424 122 H N 2.401 121.653 119.070 0.303 0.000 2.768 122 H HA 0.639 5.195 4.556 -0.001 0.000 0.371 122 H C -0.744 174.754 175.328 0.283 0.000 1.151 122 H CA -0.734 55.493 56.048 0.298 0.000 1.165 122 H CB 1.865 31.782 29.762 0.258 0.000 1.722 122 H HN 0.544 nan 8.280 nan 0.000 0.543 123 L N 1.982 123.300 121.223 0.159 0.000 2.453 123 L HA 0.540 4.879 4.340 -0.001 0.000 0.272 123 L C -0.061 176.648 176.870 -0.268 0.000 1.182 123 L CA 0.581 55.205 54.840 -0.361 0.000 0.858 123 L CB -0.264 41.345 42.059 -0.749 0.000 1.120 123 L HN 0.865 nan 8.230 nan 0.000 0.474 124 A N 5.411 128.036 122.820 -0.325 0.000 2.568 124 A HA 0.925 5.244 4.320 -0.001 0.000 0.291 124 A C -1.034 176.272 177.584 -0.463 0.000 1.159 124 A CA -0.723 50.856 52.037 -0.763 0.000 0.679 124 A CB 1.402 19.651 19.000 -1.252 0.000 1.285 124 A HN 0.678 nan 8.150 nan 0.000 0.428 125 R N -0.011 120.128 120.500 -0.600 0.000 2.629 125 R HA 0.567 4.906 4.340 -0.001 0.000 0.266 125 R C -1.932 174.197 176.300 -0.286 0.000 1.051 125 R CA -0.242 55.511 56.100 -0.578 0.000 0.895 125 R CB 1.728 31.412 30.300 -1.027 0.000 1.246 125 R HN 0.892 nan 8.270 nan 0.000 0.459 126 E N 2.403 122.452 120.200 -0.251 0.000 2.278 126 E HA 0.412 4.762 4.350 -0.001 0.000 0.272 126 E C 0.033 176.581 176.600 -0.086 0.000 0.890 126 E CA 0.073 56.445 56.400 -0.047 0.000 0.770 126 E CB 1.566 31.235 29.700 -0.052 0.000 1.212 126 E HN 0.871 nan 8.360 nan 0.000 0.415 127 G N 4.578 113.393 108.800 0.026 0.000 2.629 127 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.313 127 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.313 127 G C 0.406 175.251 174.900 -0.092 0.000 1.217 127 G CA 0.539 45.639 45.100 0.001 0.000 0.994 127 G HN 0.634 nan 8.290 nan 0.000 0.549 128 N N 0.496 119.123 118.700 -0.121 0.000 2.273 128 N HA 0.331 5.070 4.740 -0.001 0.000 0.231 128 N C -0.081 175.280 175.510 -0.250 0.000 1.134 128 N CA 0.356 53.295 53.050 -0.185 0.000 0.856 128 N CB 1.023 39.437 38.487 -0.121 0.000 1.068 128 N HN 0.406 nan 8.380 nan 0.000 0.510 129 V N 1.956 121.715 119.914 -0.258 0.000 2.383 129 V HA 0.349 4.469 4.120 -0.001 0.000 0.275 129 V C 0.339 176.190 176.094 -0.405 0.000 1.036 129 V CA -0.668 61.481 62.300 -0.252 0.000 0.889 129 V CB 1.551 33.282 31.823 -0.154 0.000 0.985 129 V HN 0.050 nan 8.190 nan 0.000 0.459 130 L N 6.502 127.445 121.223 -0.467 0.000 2.307 130 L HA 0.671 5.010 4.340 -0.001 0.000 0.282 130 L C -0.485 176.197 176.870 -0.315 0.000 1.051 130 L CA -0.259 54.160 54.840 -0.702 0.000 0.804 130 L CB 1.188 42.611 42.059 -1.062 0.000 1.197 130 L HN 0.431 nan 8.230 nan 0.000 0.431 131 L N 1.175 122.216 121.223 -0.303 0.000 2.415 131 L HA 0.477 4.816 4.340 -0.001 0.000 0.256 131 L C -1.459 175.371 176.870 -0.068 0.000 1.010 131 L CA -0.461 54.346 54.840 -0.056 0.000 0.826 131 L CB 2.432 44.494 42.059 0.005 0.000 1.405 131 L HN 0.492 nan 8.230 nan 0.000 0.410 132 W N 0.984 122.379 121.300 0.159 0.000 2.478 132 W HA 0.441 5.100 4.660 -0.001 0.000 0.318 132 W C -0.011 176.535 176.519 0.044 0.000 1.062 132 W CA -0.231 57.182 57.345 0.113 0.000 1.210 132 W CB 1.590 31.119 29.460 0.115 0.000 1.325 132 W HN 0.344 nan 8.180 nan 0.000 0.496 133 E N 2.995 123.362 120.200 0.279 0.000 2.115 133 E HA 0.370 4.719 4.350 -0.001 0.000 0.282 133 E C -1.239 175.415 176.600 0.089 0.000 0.987 133 E CA -0.368 56.045 56.400 0.022 0.000 0.797 133 E CB 0.978 30.776 29.700 0.162 0.000 1.086 133 E HN 0.235 nan 8.360 nan 0.000 0.397 134 V N 4.679 124.583 119.914 -0.017 0.000 2.370 134 V HA 0.297 4.417 4.120 -0.001 0.000 0.283 134 V C 0.332 176.489 176.094 0.105 0.000 1.023 134 V CA -0.601 61.739 62.300 0.068 0.000 0.857 134 V CB 1.333 33.185 31.823 0.048 0.000 0.985 134 V HN 0.820 nan 8.190 nan 0.000 0.443 135 T N 2.501 117.121 114.554 0.110 0.000 2.888 135 T HA 0.884 5.233 4.350 -0.001 0.000 0.284 135 T C -0.868 173.890 174.700 0.098 0.000 1.017 135 T CA -0.591 61.476 62.100 -0.055 0.000 1.022 135 T CB 1.824 70.664 68.868 -0.047 0.000 1.013 135 T HN 0.848 nan 8.240 nan 0.000 0.465 136 Y N -0.705 119.486 120.300 -0.181 0.000 2.702 136 Y HA 0.581 5.130 4.550 -0.001 0.000 0.336 136 Y C -1.895 173.972 175.900 -0.055 0.000 1.203 136 Y CA -1.860 56.196 58.100 -0.073 0.000 1.072 136 Y CB 0.816 39.235 38.460 -0.069 0.000 1.327 136 Y HN 0.665 nan 8.280 nan 0.000 0.456 137 L N 3.537 124.842 121.223 0.137 0.000 2.290 137 L HA 0.314 4.653 4.340 -0.001 0.000 0.284 137 L C -0.227 176.765 176.870 0.203 0.000 1.078 137 L CA -0.426 54.474 54.840 0.100 0.000 0.815 137 L CB 0.659 42.782 42.059 0.107 0.000 1.162 137 L HN 0.830 nan 8.230 nan 0.000 0.435 138 D N 3.239 123.724 120.400 0.142 0.000 2.469 138 D HA 0.092 4.731 4.640 -0.001 0.000 0.278 138 D C 0.687 177.062 176.300 0.125 0.000 1.231 138 D CA -0.437 53.700 54.000 0.228 0.000 1.075 138 D CB 0.655 41.565 40.800 0.183 0.000 1.121 138 D HN 0.088 nan 8.370 nan 0.000 0.571 139 K N -0.782 119.679 120.400 0.101 0.000 2.283 139 K HA -0.024 4.295 4.320 -0.001 0.000 0.202 139 K C 1.058 177.688 176.600 0.049 0.000 1.048 139 K CA 0.754 57.078 56.287 0.062 0.000 0.948 139 K CB -0.072 32.456 32.500 0.047 0.000 0.742 139 K HN 0.455 nan 8.250 nan 0.000 0.458 140 E N -0.316 119.914 120.200 0.050 0.000 2.463 140 E HA 0.089 4.438 4.350 -0.001 0.000 0.193 140 E C 0.784 177.408 176.600 0.040 0.000 1.041 140 E CA 0.213 56.637 56.400 0.039 0.000 0.879 140 E CB 0.359 30.080 29.700 0.034 0.000 0.997 140 E HN 0.406 nan 8.360 nan 0.000 0.478 141 G N 1.717 110.547 108.800 0.049 0.000 2.162 141 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 141 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 141 G C 0.204 175.136 174.900 0.054 0.000 0.976 141 G CA 0.182 45.313 45.100 0.051 0.000 0.655 141 G HN 0.328 nan 8.290 nan 0.000 0.533 142 Q N -0.719 119.108 119.800 0.045 0.000 2.243 142 Q HA 0.510 4.850 4.340 -0.001 0.000 0.252 142 Q C -0.069 175.946 176.000 0.026 0.000 0.909 142 Q CA -1.039 54.792 55.803 0.046 0.000 0.922 142 Q CB 1.340 30.097 28.738 0.032 0.000 1.215 142 Q HN 0.398 nan 8.270 nan 0.000 0.427 143 Y N 1.793 122.048 120.300 -0.076 0.000 2.632 143 Y HA 0.062 4.611 4.550 -0.002 0.000 0.329 143 Y C -0.689 175.087 175.900 -0.206 0.000 1.174 143 Y CA 0.713 58.737 58.100 -0.127 0.000 1.469 143 Y CB 0.508 38.924 38.460 -0.074 0.000 1.242 143 Y HN 0.492 nan 8.280 nan 0.000 0.540 144 S N 5.787 120.953 115.700 -0.890 0.000 2.627 144 S HA 0.707 5.176 4.470 -0.001 0.000 0.283 144 S C -1.410 172.522 174.600 -1.113 0.000 1.127 144 S CA -0.950 56.724 58.200 -0.877 0.000 0.863 144 S CB 1.521 64.235 63.200 -0.809 0.000 1.121 144 S HN 0.628 nan 8.310 nan 0.000 0.479 145 L N 1.587 122.441 121.223 -0.616 0.000 2.408 145 L HA 0.643 4.983 4.340 -0.001 0.000 0.268 145 L C -0.719 176.045 176.870 -0.177 0.000 0.986 145 L CA -0.567 54.029 54.840 -0.407 0.000 0.820 145 L CB 2.185 44.090 42.059 -0.256 0.000 1.303 145 L HN 0.530 nan 8.230 nan 0.000 0.411 146 S N 0.981 116.628 115.700 -0.090 0.000 2.513 146 S HA 0.670 5.140 4.470 -0.001 0.000 0.299 146 S C -1.283 173.141 174.600 -0.293 0.000 1.087 146 S CA -0.499 57.685 58.200 -0.025 0.000 1.012 146 S CB 1.560 64.851 63.200 0.152 0.000 1.044 146 S HN 0.288 nan 8.310 nan 0.000 0.485 147 Y N 1.054 121.430 120.300 0.128 0.000 2.331 147 Y HA 0.524 5.074 4.550 -0.001 0.000 0.338 147 Y C -0.130 175.837 175.900 0.112 0.000 0.976 147 Y CA -0.749 57.422 58.100 0.119 0.000 1.137 147 Y CB 1.048 39.559 38.460 0.085 0.000 1.172 147 Y HN 0.283 nan 8.280 nan 0.000 0.478 148 V N 3.124 123.178 119.914 0.235 0.000 2.459 148 V HA 0.146 4.266 4.120 -0.001 0.000 0.295 148 V C -0.370 175.863 176.094 0.232 0.000 1.029 148 V CA -1.156 61.265 62.300 0.203 0.000 0.874 148 V CB 1.765 33.699 31.823 0.185 0.000 0.985 148 V HN 0.696 nan 8.190 nan 0.000 0.438 149 D N 2.184 122.682 120.400 0.164 0.000 2.450 149 D HA -0.015 4.624 4.640 -0.001 0.000 0.247 149 D C 0.772 177.199 176.300 0.212 0.000 1.162 149 D CA 0.184 54.269 54.000 0.142 0.000 0.879 149 D CB 0.500 41.348 40.800 0.081 0.000 1.163 149 D HN 0.430 nan 8.370 nan 0.000 0.472 150 F N 2.856 122.826 119.950 0.034 0.000 2.126 150 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 150 F C 1.935 177.811 175.800 0.127 0.000 1.096 150 F CA 1.642 59.676 58.000 0.056 0.000 1.255 150 F CB -0.249 38.674 39.000 -0.128 0.000 0.997 150 F HN 0.400 nan 8.300 nan 0.000 0.479 151 T N -1.322 113.280 114.554 0.080 0.000 2.866 151 T HA -0.089 4.260 4.350 -0.001 0.000 0.250 151 T C 1.963 176.650 174.700 -0.021 0.000 1.033 151 T CA 1.809 63.896 62.100 -0.021 0.000 1.145 151 T CB -0.604 68.299 68.868 0.058 0.000 0.866 151 T HN 0.437 nan 8.240 nan 0.000 0.434 152 T N -0.813 113.752 114.554 0.019 0.000 3.043 152 T HA 0.300 4.650 4.350 -0.001 0.000 0.263 152 T C 1.926 176.636 174.700 0.017 0.000 1.094 152 T CA 1.068 63.176 62.100 0.013 0.000 1.127 152 T CB -0.422 68.457 68.868 0.018 0.000 0.905 152 T HN 0.562 nan 8.240 nan 0.000 0.490 153 G N 1.485 110.311 108.800 0.043 0.000 2.155 153 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.257 153 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.257 153 G C -0.001 174.925 174.900 0.043 0.000 0.983 153 G CA 0.386 45.515 45.100 0.049 0.000 0.676 153 G HN 0.803 nan 8.290 nan 0.000 0.528 154 K N 0.397 120.824 120.400 0.046 0.000 2.401 154 K HA 0.401 4.720 4.320 -0.001 0.000 0.278 154 K C 0.875 177.510 176.600 0.059 0.000 1.018 154 K CA -0.556 55.756 56.287 0.041 0.000 0.981 154 K CB 0.136 32.657 32.500 0.035 0.000 0.933 154 K HN 0.287 nan 8.250 nan 0.000 0.477 155 I N 6.704 127.304 120.570 0.050 0.000 2.436 155 I HA -0.079 4.091 4.170 -0.001 0.000 0.289 155 I C 1.167 177.331 176.117 0.078 0.000 1.083 155 I CA 0.042 61.382 61.300 0.068 0.000 1.372 155 I CB 0.495 38.524 38.000 0.048 0.000 1.408 155 I HN 0.623 nan 8.210 nan 0.000 0.516 156 L N 5.575 126.864 121.223 0.111 0.000 2.298 156 L HA 0.218 4.558 4.340 -0.001 0.000 0.209 156 L C 0.772 177.709 176.870 0.112 0.000 1.084 156 L CA 0.554 55.454 54.840 0.099 0.000 0.816 156 L CB -0.039 42.079 42.059 0.099 0.000 0.967 156 L HN 0.553 nan 8.230 nan 0.000 0.460 157 K N -0.053 120.451 120.400 0.173 0.000 2.557 157 K HA 0.314 4.634 4.320 -0.001 0.000 0.261 157 K C -1.673 175.062 176.600 0.224 0.000 0.932 157 K CA -0.592 55.806 56.287 0.184 0.000 0.829 157 K CB 1.839 34.453 32.500 0.190 0.000 1.358 157 K HN -0.184 nan 8.250 nan 0.000 0.430 158 N N 3.710 122.511 118.700 0.167 0.000 2.354 158 N HA 0.500 5.239 4.740 -0.001 0.000 0.287 158 N C -1.194 174.392 175.510 0.127 0.000 1.016 158 N CA -0.369 52.774 53.050 0.154 0.000 0.871 158 N CB 1.501 40.066 38.487 0.130 0.000 1.299 158 N HN 0.473 nan 8.380 nan 0.000 0.482 159 I N 0.874 121.508 120.570 0.107 0.000 2.498 159 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 159 I C -0.273 175.837 176.117 -0.011 0.000 1.032 159 I CA -0.507 60.839 61.300 0.078 0.000 1.073 159 I CB 2.231 40.322 38.000 0.152 0.000 1.251 159 I HN 0.208 nan 8.210 nan 0.000 0.426 160 T N 5.640 120.195 114.554 0.002 0.000 2.963 160 T HA 0.394 4.743 4.350 -0.001 0.000 0.343 160 T C -1.953 172.764 174.700 0.030 0.000 1.146 160 T CA -0.984 61.103 62.100 -0.022 0.000 1.016 160 T CB 0.672 69.531 68.868 -0.015 0.000 1.046 160 T HN 0.337 nan 8.240 nan 0.000 0.496 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.152 63.100 0.087 0.000 0.800 161 P CB 0.000 31.790 31.700 0.149 0.000 0.726