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 2nve_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASIFVDVSS VEPGVQLTVK FLGKPIFIRR RTEADIELGR SVQLGQLVDT DATA SEQUENCE NARNANIDAG AEATDQNRTL DEAGEWLVMW GVCTHLGcVP IGGVSGDFGG DATA SEQUENCE WFCPcHGTHY DSAGRIRKGP APENLPIPLA KFIDETTIQL G 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 47 L HA 0.000 nan 4.340 nan 0.000 0.249 47 L C 0.000 176.928 176.870 0.096 0.000 1.165 47 L CA 0.000 54.891 54.840 0.086 0.000 0.813 47 L CB 0.000 42.099 42.059 0.067 0.000 0.961 48 A N 0.102 122.978 122.820 0.092 0.000 1.969 48 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 48 A C 1.603 179.310 177.584 0.206 0.000 1.169 48 A CA 1.300 53.414 52.037 0.129 0.000 0.635 48 A CB -0.454 18.606 19.000 0.101 0.000 0.810 48 A HN 1.162 nan 8.150 nan 0.000 0.445 49 S N -0.068 115.688 115.700 0.092 0.000 2.558 49 S HA 0.365 4.835 4.470 -0.000 0.000 0.291 49 S C 0.214 174.623 174.600 -0.318 0.000 1.306 49 S CA 0.639 58.746 58.200 -0.155 0.000 1.056 49 S CB 0.060 63.096 63.200 -0.274 0.000 0.836 49 S HN 0.568 nan 8.310 nan 0.000 0.504 50 I N -1.624 118.548 120.570 -0.663 0.000 3.108 50 I HA 0.820 4.990 4.170 -0.000 0.000 0.312 50 I C -1.485 174.020 176.117 -1.020 0.000 1.095 50 I CA -1.335 59.618 61.300 -0.577 0.000 1.000 50 I CB 1.739 39.579 38.000 -0.267 0.000 1.229 50 I HN 0.382 nan 8.210 nan 0.000 0.454 51 F N 2.522 122.375 119.950 -0.162 0.000 2.553 51 F HA 0.555 5.082 4.527 -0.000 0.000 0.335 51 F C -0.562 175.144 175.800 -0.156 0.000 1.148 51 F CA -0.808 57.092 58.000 -0.165 0.000 0.963 51 F CB 2.032 40.964 39.000 -0.114 0.000 1.217 51 F HN 0.101 nan 8.300 nan 0.000 0.441 52 V N 2.112 121.962 119.914 -0.106 0.000 2.370 52 V HA 0.235 4.355 4.120 -0.000 0.000 0.283 52 V C -0.413 175.619 176.094 -0.103 0.000 1.023 52 V CA -0.724 61.505 62.300 -0.117 0.000 0.857 52 V CB 1.551 33.258 31.823 -0.193 0.000 0.985 52 V HN 0.573 nan 8.190 nan 0.000 0.443 53 D N 4.133 124.506 120.400 -0.045 0.000 2.338 53 D HA 0.145 4.785 4.640 -0.000 0.000 0.255 53 D C 0.686 176.974 176.300 -0.020 0.000 1.237 53 D CA -0.098 53.886 54.000 -0.027 0.000 0.883 53 D CB 1.663 42.465 40.800 0.003 0.000 1.087 53 D HN 0.439 nan 8.370 nan 0.000 0.485 54 V N 1.680 121.571 119.914 -0.038 0.000 3.376 54 V HA 0.093 4.213 4.120 -0.000 0.000 0.313 54 V C 1.661 177.839 176.094 0.140 0.000 1.393 54 V CA 0.488 62.806 62.300 0.029 0.000 1.125 54 V CB -0.456 31.278 31.823 -0.148 0.000 1.037 54 V HN 0.469 nan 8.190 nan 0.000 0.440 55 S N 0.521 116.279 115.700 0.095 0.000 2.440 55 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 55 S C 1.641 176.318 174.600 0.128 0.000 1.010 55 S CA 1.674 59.942 58.200 0.114 0.000 0.972 55 S CB -0.493 62.749 63.200 0.069 0.000 0.774 55 S HN 0.601 nan 8.310 nan 0.000 0.501 56 S N 0.491 116.262 115.700 0.118 0.000 2.539 56 S HA 0.341 4.811 4.470 -0.000 0.000 0.221 56 S C 0.071 174.741 174.600 0.117 0.000 0.987 56 S CA -0.404 57.855 58.200 0.100 0.000 0.929 56 S CB 0.476 63.717 63.200 0.068 0.000 0.832 56 S HN 0.355 nan 8.310 nan 0.000 0.492 57 V N 3.675 123.699 119.914 0.185 0.000 2.427 57 V HA 0.203 4.323 4.120 -0.000 0.000 0.268 57 V C 0.393 176.562 176.094 0.124 0.000 1.046 57 V CA -0.184 62.225 62.300 0.183 0.000 0.970 57 V CB 0.477 32.490 31.823 0.317 0.000 1.001 57 V HN 0.283 nan 8.190 nan 0.000 0.476 58 E N 5.940 126.168 120.200 0.048 0.000 2.280 58 E HA 0.372 4.722 4.350 -0.000 0.000 0.264 58 E C -2.461 174.104 176.600 -0.058 0.000 1.064 58 E CA -2.232 54.168 56.400 0.001 0.000 0.900 58 E CB 0.879 30.580 29.700 0.003 0.000 1.123 58 E HN 0.365 nan 8.360 nan 0.000 0.418 59 P HA 0.001 nan 4.420 nan 0.000 0.262 59 P C 0.501 177.749 177.300 -0.087 0.000 1.182 59 P CA 1.087 64.117 63.100 -0.117 0.000 0.761 59 P CB 0.267 31.910 31.700 -0.096 0.000 0.795 60 G N 1.129 109.871 108.800 -0.098 0.000 2.157 60 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.248 60 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.248 60 G C -0.061 174.798 174.900 -0.068 0.000 0.979 60 G CA -0.210 44.840 45.100 -0.082 0.000 0.650 60 G HN 0.524 nan 8.290 nan 0.000 0.529 61 V N 0.799 120.681 119.914 -0.054 0.000 2.513 61 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 61 V C 0.336 176.432 176.094 0.004 0.000 1.035 61 V CA -0.554 61.732 62.300 -0.024 0.000 0.889 61 V CB 1.868 33.691 31.823 -0.001 0.000 0.988 61 V HN 0.442 nan 8.190 nan 0.000 0.440 62 Q N 3.324 123.129 119.800 0.009 0.000 2.307 62 Q HA 0.582 4.922 4.340 -0.000 0.000 0.262 62 Q C -1.475 174.552 176.000 0.046 0.000 0.961 62 Q CA -0.768 55.062 55.803 0.046 0.000 0.882 62 Q CB 1.854 30.599 28.738 0.011 0.000 1.264 62 Q HN 0.655 nan 8.270 nan 0.000 0.446 63 L N 3.561 124.839 121.223 0.092 0.000 2.289 63 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 63 L C -1.017 175.912 176.870 0.099 0.000 1.049 63 L CA 0.327 55.218 54.840 0.084 0.000 0.804 63 L CB 1.932 44.051 42.059 0.099 0.000 1.195 63 L HN 0.614 nan 8.230 nan 0.000 0.428 64 T N 5.269 119.880 114.554 0.095 0.000 2.770 64 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 64 T C -0.694 174.075 174.700 0.115 0.000 0.988 64 T CA -0.421 61.775 62.100 0.161 0.000 0.957 64 T CB 1.125 70.102 68.868 0.182 0.000 0.930 64 T HN 0.565 nan 8.240 nan 0.000 0.443 65 V N 1.131 121.102 119.914 0.096 0.000 2.735 65 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 65 V C -0.398 175.743 176.094 0.079 0.000 1.061 65 V CA -1.326 61.007 62.300 0.055 0.000 0.913 65 V CB 1.898 33.714 31.823 -0.011 0.000 1.005 65 V HN 0.753 nan 8.190 nan 0.000 0.428 66 K N 3.008 123.467 120.400 0.099 0.000 2.258 66 K HA 0.591 4.911 4.320 -0.000 0.000 0.284 66 K C -1.705 175.026 176.600 0.219 0.000 1.051 66 K CA -0.433 55.938 56.287 0.141 0.000 0.923 66 K CB 0.899 33.466 32.500 0.111 0.000 1.046 66 K HN 0.743 nan 8.250 nan 0.000 0.474 67 F N 5.850 125.833 119.950 0.056 0.000 2.588 67 F HA 0.276 4.803 4.527 -0.000 0.000 0.318 67 F C -0.373 175.553 175.800 0.209 0.000 1.155 67 F CA -0.994 57.042 58.000 0.061 0.000 0.967 67 F CB 0.733 39.687 39.000 -0.076 0.000 1.236 67 F HN 0.586 nan 8.300 nan 0.000 0.455 68 L N 6.175 127.181 121.223 -0.363 0.000 3.737 68 L HA -0.264 4.076 4.340 -0.000 0.000 0.418 68 L C 1.090 177.894 176.870 -0.111 0.000 1.216 68 L CA 0.979 55.627 54.840 -0.320 0.000 0.915 68 L CB -1.968 39.816 42.059 -0.458 0.000 1.834 68 L HN 1.311 nan 8.230 nan 0.000 0.943 69 G N -1.158 107.629 108.800 -0.022 0.000 2.179 69 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 69 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 69 G C 0.226 175.149 174.900 0.039 0.000 0.977 69 G CA 0.860 45.960 45.100 0.001 0.000 0.641 69 G HN 0.498 nan 8.290 nan 0.000 0.533 70 K N 0.449 120.921 120.400 0.121 0.000 2.443 70 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 70 K C -2.886 173.862 176.600 0.246 0.000 0.972 70 K CA -2.174 54.208 56.287 0.158 0.000 0.833 70 K CB 3.056 35.619 32.500 0.106 0.000 1.317 70 K HN -0.029 nan 8.250 nan 0.000 0.441 71 P HA 0.178 nan 4.420 nan 0.000 0.276 71 P C -0.668 176.650 177.300 0.031 0.000 1.230 71 P CA -0.118 63.063 63.100 0.136 0.000 0.776 71 P CB 0.616 32.417 31.700 0.169 0.000 0.888 72 I N 4.087 124.640 120.570 -0.027 0.000 2.354 72 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 72 I C 0.164 176.321 176.117 0.066 0.000 0.989 72 I CA -0.692 60.479 61.300 -0.215 0.000 1.188 72 I CB 0.634 38.420 38.000 -0.356 0.000 1.342 72 I HN 0.168 nan 8.210 nan 0.000 0.457 73 F N 6.498 126.374 119.950 -0.124 0.000 2.411 73 F HA 0.434 4.960 4.527 -0.000 0.000 0.350 73 F C 0.557 176.332 175.800 -0.042 0.000 1.114 73 F CA -1.229 56.742 58.000 -0.049 0.000 1.135 73 F CB 0.704 39.658 39.000 -0.076 0.000 1.120 73 F HN 0.170 nan 8.300 nan 0.000 0.495 74 I N 4.411 125.108 120.570 0.212 0.000 2.405 74 I HA 0.325 4.495 4.170 -0.000 0.000 0.280 74 I C -0.050 176.212 176.117 0.243 0.000 1.027 74 I CA -0.483 60.933 61.300 0.193 0.000 1.161 74 I CB 1.138 39.222 38.000 0.140 0.000 1.300 74 I HN 0.465 nan 8.210 nan 0.000 0.463 75 R N 6.028 126.680 120.500 0.253 0.000 2.294 75 R HA 0.432 4.771 4.340 -0.000 0.000 0.319 75 R C -0.208 176.126 176.300 0.057 0.000 0.984 75 R CA -0.749 55.465 56.100 0.190 0.000 0.861 75 R CB 1.143 31.620 30.300 0.294 0.000 1.104 75 R HN 0.518 nan 8.270 nan 0.000 0.451 76 R N 4.538 124.966 120.500 -0.120 0.000 2.220 76 R HA 0.149 4.489 4.340 -0.000 0.000 0.340 76 R C -0.406 175.731 176.300 -0.272 0.000 1.076 76 R CA -0.287 55.523 56.100 -0.483 0.000 0.920 76 R CB 0.434 30.341 30.300 -0.655 0.000 1.062 76 R HN 0.567 nan 8.270 nan 0.000 0.469 77 R N 1.881 122.242 120.500 -0.232 0.000 2.539 77 R HA 0.064 4.404 4.340 -0.000 0.000 0.275 77 R C 0.487 176.711 176.300 -0.128 0.000 1.077 77 R CA 0.001 56.034 56.100 -0.112 0.000 1.097 77 R CB 0.842 31.117 30.300 -0.040 0.000 1.018 77 R HN 0.646 nan 8.270 nan 0.000 0.483 78 T N -1.126 113.376 114.554 -0.087 0.000 2.788 78 T HA 0.051 4.401 4.350 -0.000 0.000 0.287 78 T C 1.160 175.826 174.700 -0.056 0.000 1.007 78 T CA -0.847 61.208 62.100 -0.076 0.000 1.005 78 T CB 0.897 69.727 68.868 -0.064 0.000 1.012 78 T HN 0.448 nan 8.240 nan 0.000 0.530 79 E N 0.724 120.895 120.200 -0.048 0.000 2.160 79 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 79 E C 2.375 178.962 176.600 -0.020 0.000 0.991 79 E CA 1.459 57.839 56.400 -0.032 0.000 0.810 79 E CB -0.967 28.716 29.700 -0.028 0.000 0.742 79 E HN 0.820 nan 8.360 nan 0.000 0.466 80 A N 1.874 124.680 122.820 -0.023 0.000 1.873 80 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 80 A C 1.846 179.428 177.584 -0.004 0.000 1.186 80 A CA 1.648 53.676 52.037 -0.015 0.000 0.616 80 A CB -0.345 18.641 19.000 -0.024 0.000 0.823 80 A HN 0.061 nan 8.150 nan 0.000 0.442 81 D N 0.195 120.589 120.400 -0.010 0.000 2.104 81 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 81 D C 1.883 178.204 176.300 0.035 0.000 0.994 81 D CA 1.395 55.403 54.000 0.013 0.000 0.830 81 D CB -0.366 40.437 40.800 0.005 0.000 0.959 81 D HN 0.539 nan 8.370 nan 0.000 0.452 82 I N 0.878 121.458 120.570 0.016 0.000 2.163 82 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 82 I C 2.552 178.688 176.117 0.030 0.000 1.081 82 I CA 1.036 62.351 61.300 0.024 0.000 1.353 82 I CB -0.254 37.748 38.000 0.003 0.000 1.054 82 I HN -0.008 nan 8.210 nan 0.000 0.407 83 E N 1.430 121.642 120.200 0.020 0.000 2.085 83 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 83 E C 2.382 179.003 176.600 0.034 0.000 0.994 83 E CA 1.278 57.691 56.400 0.022 0.000 0.801 83 E CB -0.035 29.672 29.700 0.012 0.000 0.743 83 E HN 0.437 nan 8.360 nan 0.000 0.453 84 L N 0.090 121.337 121.223 0.039 0.000 2.046 84 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 84 L C 2.663 179.579 176.870 0.077 0.000 1.077 84 L CA 1.231 56.104 54.840 0.056 0.000 0.747 84 L CB -0.713 41.382 42.059 0.059 0.000 0.896 84 L HN 0.330 nan 8.230 nan 0.000 0.432 85 G N -0.224 108.626 108.800 0.083 0.000 2.440 85 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 85 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 85 G C 1.689 176.634 174.900 0.076 0.000 1.154 85 G CA 0.385 45.542 45.100 0.095 0.000 0.767 85 G HN 0.315 nan 8.290 nan 0.000 0.552 86 R N 0.612 121.148 120.500 0.059 0.000 2.276 86 R HA 0.030 4.370 4.340 -0.000 0.000 0.203 86 R C 2.594 178.921 176.300 0.045 0.000 1.017 86 R CA 1.005 57.134 56.100 0.049 0.000 1.010 86 R CB 0.012 30.335 30.300 0.039 0.000 0.900 86 R HN 0.512 nan 8.270 nan 0.000 0.469 87 S N -0.451 115.279 115.700 0.049 0.000 2.558 87 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 87 S C 0.834 175.466 174.600 0.052 0.000 0.975 87 S CA -0.367 57.860 58.200 0.045 0.000 0.912 87 S CB 0.221 63.447 63.200 0.042 0.000 0.776 87 S HN -0.111 nan 8.310 nan 0.000 0.526 88 V N 2.811 122.762 119.914 0.063 0.000 2.530 88 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 88 V C 0.150 176.275 176.094 0.051 0.000 1.048 88 V CA -0.497 61.843 62.300 0.066 0.000 0.997 88 V CB 0.996 32.867 31.823 0.081 0.000 0.987 88 V HN 0.478 nan 8.190 nan 0.000 0.477 89 Q N 2.903 122.730 119.800 0.045 0.000 2.259 89 Q HA 0.372 4.712 4.340 -0.000 0.000 0.246 89 Q C 0.997 177.017 176.000 0.033 0.000 0.920 89 Q CA -0.535 55.289 55.803 0.036 0.000 0.895 89 Q CB 1.454 30.211 28.738 0.031 0.000 1.220 89 Q HN 0.602 nan 8.270 nan 0.000 0.439 90 L N 1.231 122.471 121.223 0.028 0.000 2.079 90 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 90 L C 2.014 178.896 176.870 0.019 0.000 1.081 90 L CA 1.410 56.265 54.840 0.024 0.000 0.752 90 L CB -0.570 41.502 42.059 0.022 0.000 0.896 90 L HN 0.953 nan 8.230 nan 0.000 0.433 91 G N -1.028 107.783 108.800 0.019 0.000 2.535 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 91 G C 1.421 176.330 174.900 0.015 0.000 1.122 91 G CA 0.217 45.326 45.100 0.016 0.000 0.769 91 G HN 0.468 nan 8.290 nan 0.000 0.549 92 Q N -0.709 119.103 119.800 0.020 0.000 2.424 92 Q HA 0.273 4.613 4.340 -0.000 0.000 0.204 92 Q C 0.502 176.503 176.000 0.001 0.000 0.933 92 Q CA -0.156 55.660 55.803 0.021 0.000 0.929 92 Q CB 0.326 29.088 28.738 0.041 0.000 1.037 92 Q HN 0.374 nan 8.270 nan 0.000 0.511 93 L N 0.373 121.595 121.223 -0.001 0.000 2.350 93 L HA 0.092 4.432 4.340 -0.000 0.000 0.275 93 L C 1.350 178.205 176.870 -0.025 0.000 1.099 93 L CA -0.479 54.351 54.840 -0.017 0.000 0.808 93 L CB 1.063 43.123 42.059 0.002 0.000 1.149 93 L HN -0.084 nan 8.230 nan 0.000 0.442 94 V N 0.185 120.071 119.914 -0.046 0.000 2.358 94 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 94 V C 0.472 176.556 176.094 -0.017 0.000 1.047 94 V CA 1.571 63.847 62.300 -0.040 0.000 1.035 94 V CB -0.350 31.433 31.823 -0.066 0.000 0.658 94 V HN 0.829 nan 8.190 nan 0.000 0.452 95 D N -0.456 119.940 120.400 -0.006 0.000 2.471 95 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 95 D C 0.896 177.205 176.300 0.016 0.000 1.116 95 D CA 0.167 54.173 54.000 0.010 0.000 0.853 95 D CB 1.688 42.502 40.800 0.024 0.000 1.123 95 D HN 0.278 nan 8.370 nan 0.000 0.540 96 T N 0.644 115.207 114.554 0.014 0.000 3.129 96 T HA 0.072 4.422 4.350 -0.000 0.000 0.251 96 T C 0.767 175.479 174.700 0.021 0.000 1.117 96 T CA -0.466 61.645 62.100 0.018 0.000 1.034 96 T CB -0.166 68.711 68.868 0.015 0.000 0.968 96 T HN 0.256 nan 8.240 nan 0.000 0.526 97 N N 0.850 119.563 118.700 0.022 0.000 2.479 97 N HA 0.399 5.138 4.740 -0.000 0.000 0.285 97 N C 1.275 176.802 175.510 0.028 0.000 1.075 97 N CA 0.216 53.280 53.050 0.022 0.000 0.967 97 N CB 1.657 40.155 38.487 0.019 0.000 1.137 97 N HN 0.203 nan 8.380 nan 0.000 0.472 98 A N 3.899 126.736 122.820 0.028 0.000 2.070 98 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 98 A C 0.725 178.328 177.584 0.032 0.000 1.159 98 A CA 0.575 52.631 52.037 0.032 0.000 0.656 98 A CB -0.170 18.849 19.000 0.032 0.000 0.800 98 A HN 0.831 nan 8.150 nan 0.000 0.453 99 R N -0.636 119.881 120.500 0.029 0.000 3.405 99 R HA -0.172 4.168 4.340 -0.000 0.000 0.258 99 R C -0.582 175.742 176.300 0.040 0.000 1.030 99 R CA 0.967 57.086 56.100 0.031 0.000 0.691 99 R CB -2.613 27.706 30.300 0.031 0.000 1.093 99 R HN 0.659 nan 8.270 nan 0.000 0.448 100 N N -0.090 118.633 118.700 0.037 0.000 2.483 100 N HA 0.396 5.136 4.740 -0.000 0.000 0.267 100 N C 0.726 176.259 175.510 0.039 0.000 0.998 100 N CA 0.381 53.454 53.050 0.038 0.000 0.918 100 N CB 1.585 40.091 38.487 0.031 0.000 1.215 100 N HN 0.161 nan 8.380 nan 0.000 0.500 101 A N 3.631 126.482 122.820 0.051 0.000 2.125 101 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 101 A C 1.409 179.014 177.584 0.034 0.000 1.156 101 A CA 1.019 53.087 52.037 0.052 0.000 0.671 101 A CB -0.176 18.872 19.000 0.080 0.000 0.794 101 A HN 0.760 nan 8.150 nan 0.000 0.459 102 N N -0.382 118.333 118.700 0.025 0.000 2.422 102 N HA 0.147 4.887 4.740 -0.000 0.000 0.181 102 N C 0.653 176.176 175.510 0.022 0.000 1.080 102 N CA 1.023 54.084 53.050 0.019 0.000 0.893 102 N CB 0.164 38.659 38.487 0.013 0.000 0.973 102 N HN 0.795 nan 8.380 nan 0.000 0.456 103 I N -2.825 117.759 120.570 0.024 0.000 3.322 103 I HA 0.418 4.588 4.170 -0.000 0.000 0.313 103 I C -0.626 175.504 176.117 0.022 0.000 1.129 103 I CA -1.078 60.236 61.300 0.023 0.000 0.963 103 I CB 1.338 39.353 38.000 0.026 0.000 1.273 103 I HN -0.336 nan 8.210 nan 0.000 0.473 104 D N 1.260 121.671 120.400 0.020 0.000 2.525 104 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 104 D C 1.103 177.414 176.300 0.018 0.000 1.137 104 D CA 0.817 54.828 54.000 0.018 0.000 0.868 104 D CB 1.448 42.257 40.800 0.016 0.000 1.180 104 D HN 0.711 nan 8.370 nan 0.000 0.465 105 A N 3.090 125.919 122.820 0.016 0.000 2.172 105 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 105 A C 1.828 179.421 177.584 0.014 0.000 1.154 105 A CA 1.063 53.109 52.037 0.015 0.000 0.701 105 A CB -0.218 18.790 19.000 0.012 0.000 0.789 105 A HN 0.631 nan 8.150 nan 0.000 0.465 106 G N -0.997 107.811 108.800 0.014 0.000 3.189 106 G HA2 0.429 4.389 3.960 -0.000 0.000 0.225 106 G HA3 0.429 4.389 3.960 -0.000 0.000 0.225 106 G C 0.596 175.505 174.900 0.016 0.000 1.159 106 G CA 0.489 45.596 45.100 0.013 0.000 0.763 106 G HN 0.691 nan 8.290 nan 0.000 0.549 107 A N 0.541 123.372 122.820 0.018 0.000 2.498 107 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 107 A C 0.279 177.877 177.584 0.022 0.000 1.068 107 A CA -0.090 51.960 52.037 0.021 0.000 0.766 107 A CB 0.324 19.338 19.000 0.024 0.000 1.003 107 A HN 0.443 nan 8.150 nan 0.000 0.497 108 E N 0.804 121.017 120.200 0.023 0.000 2.366 108 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 108 E C 0.399 177.017 176.600 0.029 0.000 1.051 108 E CA 0.189 56.603 56.400 0.024 0.000 0.884 108 E CB 0.853 30.567 29.700 0.023 0.000 1.006 108 E HN 0.686 nan 8.360 nan 0.000 0.417 109 A N 2.914 125.752 122.820 0.031 0.000 2.916 109 A HA 0.045 4.365 4.320 -0.000 0.000 0.254 109 A C 0.570 178.180 177.584 0.043 0.000 1.544 109 A CA -0.382 51.677 52.037 0.038 0.000 1.224 109 A CB -1.264 17.759 19.000 0.040 0.000 1.012 109 A HN 0.606 nan 8.150 nan 0.000 0.636 110 T N -3.294 111.284 114.554 0.040 0.000 2.855 110 T HA 0.074 4.424 4.350 -0.000 0.000 0.314 110 T C 0.756 175.487 174.700 0.052 0.000 1.077 110 T CA 0.559 62.685 62.100 0.043 0.000 1.095 110 T CB 0.688 69.579 68.868 0.038 0.000 0.987 110 T HN 0.438 nan 8.240 nan 0.000 0.546 111 D N 0.675 121.109 120.400 0.056 0.000 2.123 111 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 111 D C 2.132 178.469 176.300 0.063 0.000 0.992 111 D CA 1.455 55.494 54.000 0.065 0.000 0.833 111 D CB -0.083 40.757 40.800 0.065 0.000 0.954 111 D HN 0.671 nan 8.370 nan 0.000 0.455 112 Q N -0.072 119.760 119.800 0.054 0.000 2.170 112 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 112 Q C 1.271 177.303 176.000 0.054 0.000 0.976 112 Q CA 0.987 56.821 55.803 0.053 0.000 0.858 112 Q CB -0.073 28.692 28.738 0.044 0.000 0.907 112 Q HN 0.263 nan 8.270 nan 0.000 0.433 113 N N -0.318 118.412 118.700 0.050 0.000 2.383 113 N HA 0.015 4.755 4.740 -0.000 0.000 0.192 113 N C 0.495 176.035 175.510 0.049 0.000 1.141 113 N CA 0.275 53.352 53.050 0.046 0.000 0.851 113 N CB 0.431 38.942 38.487 0.039 0.000 0.976 113 N HN 0.109 nan 8.380 nan 0.000 0.465 114 R N -0.401 120.134 120.500 0.058 0.000 2.404 114 R HA 0.146 4.486 4.340 -0.000 0.000 0.237 114 R C 0.458 176.801 176.300 0.072 0.000 0.907 114 R CA 0.246 56.381 56.100 0.059 0.000 1.063 114 R CB 0.272 30.611 30.300 0.065 0.000 1.134 114 R HN 0.212 nan 8.270 nan 0.000 0.529 115 T N -2.740 111.867 114.554 0.089 0.000 2.942 115 T HA 0.349 4.699 4.350 -0.000 0.000 0.289 115 T C 1.015 175.798 174.700 0.137 0.000 1.044 115 T CA -0.761 61.415 62.100 0.127 0.000 1.023 115 T CB 1.663 70.616 68.868 0.141 0.000 1.123 115 T HN -0.248 nan 8.240 nan 0.000 0.512 116 L N 1.009 122.351 121.223 0.199 0.000 2.156 116 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 116 L C 0.966 177.954 176.870 0.197 0.000 1.095 116 L CA 1.456 56.415 54.840 0.198 0.000 0.770 116 L CB -0.739 41.479 42.059 0.265 0.000 0.914 116 L HN 0.856 nan 8.230 nan 0.000 0.439 117 D N -2.175 118.362 120.400 0.228 0.000 2.269 117 D HA 0.104 4.744 4.640 -0.000 0.000 0.244 117 D C 0.560 176.929 176.300 0.114 0.000 0.992 117 D CA -0.520 53.579 54.000 0.165 0.000 0.894 117 D CB 0.902 41.834 40.800 0.221 0.000 1.248 117 D HN 0.041 nan 8.370 nan 0.000 0.468 118 E N 0.447 120.690 120.200 0.073 0.000 2.110 118 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 118 E C 1.739 178.369 176.600 0.050 0.000 0.988 118 E CA 1.339 57.771 56.400 0.053 0.000 0.804 118 E CB -0.069 29.652 29.700 0.035 0.000 0.745 118 E HN 0.637 nan 8.360 nan 0.000 0.458 119 A N 0.363 123.214 122.820 0.052 0.000 2.119 119 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 119 A C 1.901 179.505 177.584 0.033 0.000 1.153 119 A CA 1.116 53.175 52.037 0.036 0.000 0.692 119 A CB -0.474 18.543 19.000 0.029 0.000 0.799 119 A HN 0.370 nan 8.150 nan 0.000 0.458 120 G N -0.909 107.928 108.800 0.062 0.000 2.148 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 120 G C 0.514 175.423 174.900 0.016 0.000 0.981 120 G CA 0.672 45.806 45.100 0.058 0.000 0.670 120 G HN 0.617 nan 8.290 nan 0.000 0.528 121 E N -1.543 118.634 120.200 -0.038 0.000 2.216 121 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 121 E C 0.368 176.736 176.600 -0.387 0.000 0.988 121 E CA 0.478 56.709 56.400 -0.282 0.000 0.834 121 E CB 0.142 29.549 29.700 -0.489 0.000 0.772 121 E HN 0.715 nan 8.360 nan 0.000 0.479 122 W N 1.613 122.983 121.300 0.117 0.000 2.299 122 W HA 0.331 4.991 4.660 0.000 0.000 0.319 122 W C -0.798 175.788 176.519 0.112 0.000 1.008 122 W CA -0.901 56.535 57.345 0.152 0.000 1.384 122 W CB 0.716 30.347 29.460 0.284 0.000 1.220 122 W HN -0.082 nan 8.180 nan 0.000 0.402 123 L N 5.374 126.758 121.223 0.268 0.000 2.262 123 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 123 L C -0.810 176.155 176.870 0.157 0.000 1.035 123 L CA -0.575 54.377 54.840 0.187 0.000 0.820 123 L CB 0.675 42.844 42.059 0.184 0.000 1.204 123 L HN 0.107 nan 8.230 nan 0.000 0.424 124 V N 7.013 126.972 119.914 0.076 0.000 2.378 124 V HA 0.617 4.736 4.120 -0.000 0.000 0.288 124 V C -0.005 176.015 176.094 -0.124 0.000 1.016 124 V CA -0.352 61.933 62.300 -0.025 0.000 0.840 124 V CB 1.350 33.123 31.823 -0.083 0.000 0.994 124 V HN 0.851 nan 8.190 nan 0.000 0.431 125 M N 3.020 122.505 119.600 -0.191 0.000 2.569 125 M HA 0.479 4.959 4.480 -0.000 0.000 0.279 125 M C -1.578 174.482 176.300 -0.401 0.000 1.253 125 M CA -0.405 54.732 55.300 -0.272 0.000 0.867 125 M CB 2.365 34.798 32.600 -0.277 0.000 1.727 125 M HN 0.433 nan 8.290 nan 0.000 0.467 126 W N 0.728 121.848 121.300 -0.300 0.000 2.308 126 W HA 0.393 5.053 4.660 -0.000 0.000 0.324 126 W C 1.107 177.215 176.519 -0.685 0.000 1.387 126 W CA -0.031 57.089 57.345 -0.376 0.000 1.250 126 W CB 0.426 29.734 29.460 -0.253 0.000 1.257 126 W HN 0.807 nan 8.180 nan 0.000 0.554 127 G N 3.010 111.343 108.800 -0.778 0.000 3.401 127 G HA2 0.325 4.285 3.960 -0.000 0.000 0.251 127 G HA3 0.325 4.285 3.960 -0.000 0.000 0.251 127 G C -0.882 173.705 174.900 -0.520 0.000 0.960 127 G CA -0.297 43.931 45.100 -1.455 0.000 1.900 127 G HN 0.296 nan 8.290 nan 0.000 0.645 128 V N 0.911 120.637 119.914 -0.313 0.000 2.398 128 V HA 0.146 4.266 4.120 -0.000 0.000 0.282 128 V C 0.468 176.484 176.094 -0.129 0.000 1.014 128 V CA -1.481 60.725 62.300 -0.157 0.000 0.838 128 V CB 1.003 32.740 31.823 -0.143 0.000 1.018 128 V HN 0.431 nan 8.190 nan 0.000 0.432 129 C N 4.781 124.055 119.300 -0.044 0.000 2.538 129 C HA 0.082 4.542 4.460 -0.000 0.000 0.408 129 C C 2.233 177.278 174.990 0.092 0.000 1.421 129 C CA 1.034 60.105 59.018 0.089 0.000 1.642 129 C CB 0.240 28.096 27.740 0.193 0.000 2.553 129 C HN 1.077 nan 8.230 nan 0.000 0.604 130 T N 2.029 116.681 114.554 0.164 0.000 3.160 130 T HA -0.071 4.279 4.350 -0.000 0.000 0.257 130 T C 1.459 176.231 174.700 0.120 0.000 1.147 130 T CA 1.509 63.669 62.100 0.100 0.000 1.064 130 T CB -0.501 68.431 68.868 0.107 0.000 0.949 130 T HN 0.945 nan 8.240 nan 0.000 0.526 131 H N 1.178 120.279 119.070 0.052 0.000 2.281 131 H HA 0.236 4.792 4.556 -0.000 0.000 0.310 131 H C 1.035 176.356 175.328 -0.012 0.000 1.052 131 H CA 1.016 57.068 56.048 0.007 0.000 1.331 131 H CB 0.008 29.779 29.762 0.015 0.000 1.419 131 H HN 0.339 nan 8.280 nan 0.000 0.518 132 L N -0.231 120.872 121.223 -0.199 0.000 3.333 132 L HA 0.259 4.599 4.340 -0.000 0.000 0.299 132 L C 0.904 177.735 176.870 -0.064 0.000 1.256 132 L CA 0.453 55.154 54.840 -0.231 0.000 1.037 132 L CB 1.661 43.506 42.059 -0.357 0.000 1.423 132 L HN 0.762 nan 8.230 nan 0.000 0.605 133 G N -0.365 108.426 108.800 -0.015 0.000 2.157 133 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 133 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 133 G C 0.404 175.305 174.900 0.003 0.000 0.982 133 G CA -0.017 45.067 45.100 -0.026 0.000 0.650 133 G HN 0.318 nan 8.290 nan 0.000 0.527 134 c N -0.075 118.552 118.600 0.044 0.000 2.745 134 c HA 0.451 5.021 4.570 -0.000 0.000 0.387 134 c C 1.498 175.625 174.090 0.062 0.000 1.312 134 c CA -0.192 56.167 56.329 0.050 0.000 2.204 134 c CB 0.934 43.475 42.510 0.052 0.000 2.686 134 c HN 0.458 nan 8.230 nan 0.000 0.705 135 V N 4.476 124.444 119.914 0.090 0.000 2.408 135 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 135 V C -1.946 174.287 176.094 0.232 0.000 1.047 135 V CA -0.874 61.523 62.300 0.161 0.000 0.937 135 V CB 0.516 32.461 31.823 0.204 0.000 0.999 135 V HN 0.773 nan 8.190 nan 0.000 0.472 136 P HA 0.217 nan 4.420 nan 0.000 0.271 136 P C -0.543 177.060 177.300 0.505 0.000 1.216 136 P CA -0.239 63.089 63.100 0.379 0.000 0.776 136 P CB 0.457 32.375 31.700 0.362 0.000 0.881 137 I N 2.254 123.065 120.570 0.401 0.000 2.342 137 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 137 I C 1.250 177.508 176.117 0.234 0.000 1.010 137 I CA 0.175 61.647 61.300 0.287 0.000 1.308 137 I CB 0.418 38.548 38.000 0.216 0.000 1.400 137 I HN 0.456 nan 8.210 nan 0.000 0.488 138 G N 3.304 112.108 108.800 0.007 0.000 3.019 138 G HA2 0.517 4.477 3.960 -0.000 0.000 0.152 138 G HA3 0.517 4.477 3.960 -0.000 0.000 0.152 138 G C 0.528 175.203 174.900 -0.375 0.000 1.320 138 G CA -0.208 44.579 45.100 -0.522 0.000 1.013 138 G HN 0.981 nan 8.290 nan 0.000 0.593 139 G N -1.794 106.753 108.800 -0.422 0.000 2.295 139 G HA2 0.111 4.071 3.960 -0.000 0.000 0.287 139 G HA3 0.111 4.071 3.960 -0.000 0.000 0.287 139 G C 0.436 175.175 174.900 -0.268 0.000 1.055 139 G CA 0.629 45.565 45.100 -0.274 0.000 0.922 139 G HN 1.930 nan 8.290 nan 0.000 0.503 140 V N -2.096 117.585 119.914 -0.390 0.000 6.125 140 V HA -0.224 3.896 4.120 -0.000 0.000 0.281 140 V C 0.931 176.923 176.094 -0.170 0.000 0.591 140 V CA 1.403 63.539 62.300 -0.273 0.000 0.617 140 V CB -2.100 29.617 31.823 -0.177 0.000 0.336 140 V HN 1.216 nan 8.190 nan 0.000 0.650 141 S N 0.799 116.404 115.700 -0.158 0.000 2.638 141 S HA 0.922 5.392 4.470 -0.000 0.000 0.298 141 S C 0.663 175.306 174.600 0.072 0.000 1.111 141 S CA 0.434 58.611 58.200 -0.039 0.000 1.027 141 S CB 1.939 65.152 63.200 0.021 0.000 1.064 141 S HN 2.305 nan 8.310 nan 0.000 0.525 142 G N 1.655 110.463 108.800 0.014 0.000 2.725 142 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 142 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 142 G C -0.673 174.359 174.900 0.220 0.000 1.357 142 G CA -0.142 45.044 45.100 0.144 0.000 0.866 142 G HN 0.631 nan 8.290 nan 0.000 0.548 143 D N -0.283 120.380 120.400 0.439 0.000 2.349 143 D HA 0.279 4.919 4.640 -0.000 0.000 0.214 143 D C 1.093 177.127 176.300 -0.442 0.000 1.063 143 D CA 0.577 54.507 54.000 -0.117 0.000 0.847 143 D CB 0.063 40.625 40.800 -0.396 0.000 0.933 143 D HN 0.264 nan 8.370 nan 0.000 0.513 144 F N -0.428 119.609 119.950 0.145 0.000 2.791 144 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 144 F C 1.446 177.312 175.800 0.110 0.000 1.134 144 F CA -0.513 57.556 58.000 0.116 0.000 1.222 144 F CB 0.900 39.987 39.000 0.145 0.000 1.034 144 F HN -0.080 nan 8.300 nan 0.000 0.516 145 G N 0.770 109.666 108.800 0.160 0.000 2.221 145 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.265 145 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.265 145 G C 0.686 175.611 174.900 0.042 0.000 1.041 145 G CA 0.313 45.454 45.100 0.069 0.000 0.807 145 G HN 0.777 nan 8.290 nan 0.000 0.502 146 G N -1.561 107.295 108.800 0.093 0.000 2.825 146 G HA2 0.531 4.490 3.960 -0.000 0.000 0.191 146 G HA3 0.531 4.490 3.960 -0.000 0.000 0.191 146 G C -0.208 174.560 174.900 -0.219 0.000 1.708 146 G CA 0.023 45.133 45.100 0.015 0.000 0.813 146 G HN 0.387 nan 8.290 nan 0.000 0.799 147 W N -0.555 120.927 121.300 0.302 0.000 2.950 147 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 147 W C -1.753 175.006 176.519 0.401 0.000 1.139 147 W CA -0.787 56.748 57.345 0.316 0.000 1.188 147 W CB 2.282 31.934 29.460 0.321 0.000 1.426 147 W HN 0.204 nan 8.180 nan 0.000 0.531 148 F N 2.437 122.587 119.950 0.332 0.000 2.518 148 F HA 0.458 4.985 4.527 -0.000 0.000 0.323 148 F C -0.783 175.125 175.800 0.180 0.000 1.129 148 F CA -1.145 56.923 58.000 0.115 0.000 0.920 148 F CB 0.858 39.816 39.000 -0.070 0.000 1.160 148 F HN 0.197 nan 8.300 nan 0.000 0.440 149 C N 10.040 129.065 119.300 -0.458 0.000 2.246 149 C HA 0.470 4.930 4.460 -0.000 0.000 0.329 149 C C -1.242 173.250 174.990 -0.831 0.000 1.221 149 C CA -1.773 57.026 59.018 -0.366 0.000 1.697 149 C CB 0.155 27.876 27.740 -0.032 0.000 2.312 149 C HN 0.740 nan 8.230 nan 0.000 0.509 150 P HA 0.037 nan 4.420 nan 0.000 0.236 150 P C 1.451 178.604 177.300 -0.245 0.000 1.177 150 P CA 0.858 63.737 63.100 -0.367 0.000 0.773 150 P CB -0.128 31.570 31.700 -0.003 0.000 0.878 151 c N -0.707 117.736 118.600 -0.261 0.000 2.432 151 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 151 c C 1.757 175.402 174.090 -0.743 0.000 1.249 151 c CA 1.276 57.345 56.329 -0.433 0.000 1.725 151 c CB -1.997 40.304 42.510 -0.347 0.000 2.028 151 c HN 0.414 nan 8.230 nan 0.000 0.477 152 H N -2.086 116.962 119.070 -0.036 0.000 3.124 152 H HA 0.369 4.925 4.556 -0.000 0.000 0.250 152 H C 1.101 176.375 175.328 -0.090 0.000 1.184 152 H CA 0.549 56.577 56.048 -0.033 0.000 1.013 152 H CB -0.127 29.629 29.762 -0.010 0.000 1.891 152 H HN 0.342 nan 8.280 nan 0.000 0.687 153 G N 1.428 110.144 108.800 -0.141 0.000 2.204 153 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 153 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 153 G C -0.005 174.872 174.900 -0.038 0.000 1.062 153 G CA 0.214 45.250 45.100 -0.106 0.000 0.798 153 G HN 0.316 nan 8.290 nan 0.000 0.496 154 T N 0.829 115.250 114.554 -0.221 0.000 2.817 154 T HA 0.522 4.872 4.350 -0.000 0.000 0.293 154 T C -0.020 174.584 174.700 -0.160 0.000 0.964 154 T CA 0.069 62.071 62.100 -0.163 0.000 1.085 154 T CB 0.710 69.418 68.868 -0.267 0.000 0.921 154 T HN 0.399 nan 8.240 nan 0.000 0.502 155 H N 1.512 120.524 119.070 -0.096 0.000 2.459 155 H HA 0.495 5.051 4.556 -0.000 0.000 0.332 155 H C -0.989 174.238 175.328 -0.168 0.000 1.094 155 H CA -0.416 55.706 56.048 0.123 0.000 1.224 155 H CB 0.596 30.587 29.762 0.381 0.000 1.449 155 H HN 0.544 nan 8.280 nan 0.000 0.484 156 Y N 1.031 121.557 120.300 0.375 0.000 2.429 156 Y HA 0.207 4.757 4.550 0.000 0.000 0.342 156 Y C 0.377 176.516 175.900 0.399 0.000 1.004 156 Y CA -1.088 57.192 58.100 0.299 0.000 1.075 156 Y CB 1.152 39.796 38.460 0.308 0.000 1.214 156 Y HN 0.710 nan 8.280 nan 0.000 0.455 157 D N -0.779 119.890 120.400 0.449 0.000 2.440 157 D HA 0.048 4.687 4.640 -0.000 0.000 0.269 157 D C 1.109 177.695 176.300 0.477 0.000 1.249 157 D CA -0.118 54.132 54.000 0.416 0.000 1.055 157 D CB 0.210 41.179 40.800 0.281 0.000 1.104 157 D HN 0.405 nan 8.370 nan 0.000 0.561 158 S N -2.107 113.800 115.700 0.346 0.000 2.603 158 S HA 0.108 4.578 4.470 -0.000 0.000 0.229 158 S C 1.384 176.202 174.600 0.363 0.000 0.972 158 S CA 0.267 58.666 58.200 0.331 0.000 0.935 158 S CB -0.539 62.765 63.200 0.172 0.000 0.769 158 S HN 0.663 nan 8.310 nan 0.000 0.536 159 A N 0.264 123.263 122.820 0.299 0.000 2.465 159 A HA 0.678 4.998 4.320 -0.000 0.000 0.255 159 A C 1.447 179.131 177.584 0.166 0.000 1.274 159 A CA 0.071 52.236 52.037 0.213 0.000 0.920 159 A CB -0.751 18.336 19.000 0.145 0.000 1.033 159 A HN 1.392 nan 8.150 nan 0.000 0.516 160 G N 0.062 109.006 108.800 0.240 0.000 2.160 160 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.251 160 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.251 160 G C 0.188 175.187 174.900 0.164 0.000 1.008 160 G CA 0.360 45.488 45.100 0.047 0.000 0.724 160 G HN 0.646 nan 8.290 nan 0.000 0.514 161 R N -0.229 120.418 120.500 0.245 0.000 2.404 161 R HA 0.529 4.869 4.340 -0.000 0.000 0.291 161 R C 0.720 177.166 176.300 0.244 0.000 1.025 161 R CA -0.905 55.322 56.100 0.211 0.000 0.991 161 R CB 1.315 31.684 30.300 0.116 0.000 1.053 161 R HN 0.237 nan 8.270 nan 0.000 0.479 162 I N 3.511 124.187 120.570 0.176 0.000 2.533 162 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 162 I C 0.355 176.352 176.117 -0.199 0.000 1.109 162 I CA 0.460 61.708 61.300 -0.086 0.000 1.412 162 I CB 0.542 38.484 38.000 -0.096 0.000 1.396 162 I HN 0.719 nan 8.210 nan 0.000 0.543 163 R N 5.805 126.080 120.500 -0.375 0.000 2.435 163 R HA 0.282 4.622 4.340 -0.000 0.000 0.221 163 R C -0.025 175.963 176.300 -0.519 0.000 0.885 163 R CA 0.059 55.782 56.100 -0.629 0.000 1.018 163 R CB 0.563 29.984 30.300 -1.466 0.000 1.259 163 R HN 0.547 nan 8.270 nan 0.000 0.597 164 K N -0.386 119.824 120.400 -0.318 0.000 2.562 164 K HA 0.434 4.754 4.320 -0.000 0.000 0.267 164 K C -0.919 175.663 176.600 -0.029 0.000 0.938 164 K CA 0.194 56.410 56.287 -0.119 0.000 0.840 164 K CB 1.995 34.460 32.500 -0.057 0.000 1.390 164 K HN 0.181 nan 8.250 nan 0.000 0.428 165 G N 2.599 111.390 108.800 -0.014 0.000 2.566 165 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.599 165 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.599 165 G C -2.193 172.637 174.900 -0.117 0.000 1.292 165 G CA -0.365 44.719 45.100 -0.027 0.000 0.922 165 G HN 0.449 nan 8.290 nan 0.000 0.514 166 P HA 0.311 nan 4.420 nan 0.000 0.231 166 P C 1.060 178.221 177.300 -0.230 0.000 1.168 166 P CA 1.375 64.296 63.100 -0.299 0.000 0.779 166 P CB -0.025 31.299 31.700 -0.628 0.000 0.844 167 A N 2.619 125.341 122.820 -0.165 0.000 2.520 167 A HA 0.218 4.538 4.320 -0.000 0.000 0.245 167 A C -0.978 176.606 177.584 0.001 0.000 1.072 167 A CA -0.767 51.275 52.037 0.009 0.000 0.761 167 A CB -0.242 18.795 19.000 0.060 0.000 1.004 167 A HN 0.107 nan 8.150 nan 0.000 0.499 168 P HA 0.049 nan 4.420 nan 0.000 0.230 168 P C 0.066 177.386 177.300 0.033 0.000 1.168 168 P CA 0.905 64.019 63.100 0.024 0.000 0.793 168 P CB 0.436 32.153 31.700 0.028 0.000 0.851 169 E N -0.220 120.023 120.200 0.071 0.000 2.343 169 E HA 0.282 4.632 4.350 -0.000 0.000 0.270 169 E C -0.428 176.266 176.600 0.157 0.000 0.895 169 E CA -1.044 55.404 56.400 0.081 0.000 0.767 169 E CB 1.080 30.812 29.700 0.053 0.000 1.248 169 E HN -0.077 nan 8.360 nan 0.000 0.440 170 N N 1.186 119.961 118.700 0.125 0.000 2.395 170 N HA 0.040 4.780 4.740 -0.000 0.000 0.246 170 N C -0.196 175.352 175.510 0.063 0.000 1.246 170 N CA 0.235 53.373 53.050 0.147 0.000 0.879 170 N CB 0.362 38.900 38.487 0.085 0.000 1.098 170 N HN 0.354 nan 8.380 nan 0.000 0.444 171 L N 3.006 124.186 121.223 -0.071 0.000 2.540 171 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 171 L C -1.632 175.192 176.870 -0.077 0.000 1.212 171 L CA -1.167 53.549 54.840 -0.206 0.000 0.893 171 L CB -0.059 41.714 42.059 -0.478 0.000 1.138 171 L HN 0.298 nan 8.230 nan 0.000 0.491 172 P HA 0.209 nan 4.420 nan 0.000 0.277 172 P C -0.684 176.706 177.300 0.150 0.000 1.240 172 P CA -0.204 62.952 63.100 0.094 0.000 0.798 172 P CB 1.129 32.899 31.700 0.117 0.000 0.979 173 I N 4.059 124.688 120.570 0.098 0.000 2.339 173 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 173 I C -1.808 174.333 176.117 0.040 0.000 0.994 173 I CA -2.724 58.582 61.300 0.009 0.000 1.191 173 I CB 1.834 39.830 38.000 -0.008 0.000 1.343 173 I HN 0.193 nan 8.210 nan 0.000 0.458 174 P HA 0.135 nan 4.420 nan 0.000 0.274 174 P C -0.482 176.793 177.300 -0.042 0.000 1.256 174 P CA -0.502 62.573 63.100 -0.043 0.000 0.795 174 P CB 0.879 32.302 31.700 -0.461 0.000 1.038 175 L N 0.542 121.779 121.223 0.023 0.000 2.584 175 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 175 L C 0.686 177.478 176.870 -0.131 0.000 1.195 175 L CA 0.566 55.391 54.840 -0.025 0.000 0.920 175 L CB -0.660 41.408 42.059 0.015 0.000 1.173 175 L HN 0.523 nan 8.230 nan 0.000 0.489 176 A N 5.363 128.102 122.820 -0.136 0.000 2.532 176 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 176 A C -1.122 176.370 177.584 -0.155 0.000 1.058 176 A CA -0.819 51.092 52.037 -0.211 0.000 0.729 176 A CB 1.660 20.513 19.000 -0.245 0.000 1.285 176 A HN 0.679 nan 8.150 nan 0.000 0.396 177 K N 1.081 121.365 120.400 -0.193 0.000 2.568 177 K HA 0.688 5.008 4.320 -0.000 0.000 0.273 177 K C -1.625 174.872 176.600 -0.172 0.000 0.951 177 K CA -0.773 55.451 56.287 -0.106 0.000 0.854 177 K CB 1.110 33.595 32.500 -0.025 0.000 1.424 177 K HN 0.290 nan 8.250 nan 0.000 0.427 178 F N 2.300 122.172 119.950 -0.130 0.000 2.484 178 F HA 0.189 4.716 4.527 -0.000 0.000 0.360 178 F C 1.469 177.223 175.800 -0.076 0.000 1.101 178 F CA -0.255 57.659 58.000 -0.142 0.000 1.251 178 F CB 0.818 39.713 39.000 -0.175 0.000 1.132 178 F HN 0.563 nan 8.300 nan 0.000 0.570 179 I N -0.954 119.678 120.570 0.104 0.000 4.018 179 I HA 0.349 4.519 4.170 -0.000 0.000 0.337 179 I C -0.834 175.325 176.117 0.071 0.000 1.327 179 I CA -0.193 61.155 61.300 0.080 0.000 1.100 179 I CB -0.177 37.870 38.000 0.079 0.000 1.025 179 I HN 0.547 nan 8.210 nan 0.000 0.396 180 D N -0.775 119.689 120.400 0.107 0.000 3.024 180 D HA 0.016 4.656 4.640 -0.000 0.000 0.354 180 D C 0.062 176.416 176.300 0.089 0.000 1.431 180 D CA -0.576 53.462 54.000 0.065 0.000 0.842 180 D CB 0.206 41.026 40.800 0.032 0.000 1.437 180 D HN -0.029 nan 8.370 nan 0.000 0.507 181 E N -1.019 119.198 120.200 0.029 0.000 2.268 181 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 181 E C 0.856 177.491 176.600 0.058 0.000 0.995 181 E CA 1.762 58.154 56.400 -0.013 0.000 0.836 181 E CB -0.068 29.623 29.700 -0.014 0.000 0.763 181 E HN 0.588 nan 8.360 nan 0.000 0.491 182 T N -3.288 111.328 114.554 0.104 0.000 3.004 182 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 182 T C 0.487 175.207 174.700 0.033 0.000 0.986 182 T CA -0.358 61.793 62.100 0.084 0.000 0.902 182 T CB 0.795 69.691 68.868 0.046 0.000 1.118 182 T HN -0.202 nan 8.240 nan 0.000 0.522 183 T N 2.398 116.967 114.554 0.026 0.000 2.879 183 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 183 T C -0.701 173.811 174.700 -0.314 0.000 0.993 183 T CA -0.528 61.509 62.100 -0.104 0.000 0.975 183 T CB 1.589 70.453 68.868 -0.007 0.000 0.981 183 T HN 0.242 nan 8.240 nan 0.000 0.439 184 I N 3.004 123.261 120.570 -0.522 0.000 2.321 184 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 184 I C 0.509 176.380 176.117 -0.409 0.000 0.998 184 I CA -0.695 60.206 61.300 -0.665 0.000 1.227 184 I CB 1.491 38.982 38.000 -0.849 0.000 1.368 184 I HN 0.492 nan 8.210 nan 0.000 0.466 185 Q N 7.182 126.777 119.800 -0.341 0.000 2.288 185 Q HA 0.442 4.782 4.340 -0.000 0.000 0.258 185 Q C -1.458 174.222 176.000 -0.534 0.000 0.957 185 Q CA -0.474 55.046 55.803 -0.472 0.000 0.919 185 Q CB 1.004 29.576 28.738 -0.275 0.000 1.185 185 Q HN 0.609 nan 8.270 nan 0.000 0.408 186 L N 4.272 125.062 121.223 -0.723 0.000 2.295 186 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 186 L C 0.606 177.035 176.870 -0.736 0.000 1.035 186 L CA -0.090 54.277 54.840 -0.788 0.000 0.806 186 L CB 1.403 42.771 42.059 -1.152 0.000 1.214 186 L HN 1.028 nan 8.230 nan 0.000 0.426 187 G N 0.000 108.598 108.800 -0.337 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.104 45.100 0.007 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925