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 3m1i_1_B DATA FIRST_RESID 71 DATA SEQUENCE LEKVDVKTME EDEEVLYKVR AKLFRFDADA KEWKERGTGD CKFLKNKKTN DATA SEQUENCE KVRILMRRDK TLKICANHII APEYTLKPNV GSDRSWVYAC TADIAEGEAE DATA SEQUENCE AFTFAIRFGS KENADKFKEE FEKAQEINKK A 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 71 L HA 0.000 nan 4.340 nan 0.000 0.249 71 L C 0.000 176.871 176.870 0.002 0.000 1.165 71 L CA 0.000 54.842 54.840 0.002 0.000 0.813 71 L CB 0.000 42.060 42.059 0.003 0.000 0.961 72 E N 2.155 122.357 120.200 0.003 0.000 2.204 72 E HA 0.336 4.685 4.350 -0.001 0.000 0.276 72 E C -0.839 175.763 176.600 0.003 0.000 0.974 72 E CA -0.943 55.459 56.400 0.003 0.000 0.815 72 E CB 2.370 32.072 29.700 0.003 0.000 1.119 72 E HN 0.319 nan 8.360 nan 0.000 0.393 73 K N 1.390 121.791 120.400 0.002 0.000 2.511 73 K HA 0.061 4.381 4.320 -0.001 0.000 0.280 73 K C -0.695 175.906 176.600 0.003 0.000 1.008 73 K CA 0.254 56.542 56.287 0.002 0.000 1.050 73 K CB 0.525 33.026 32.500 0.002 0.000 0.889 73 K HN 0.193 nan 8.250 nan 0.000 0.484 74 V N 3.742 123.658 119.914 0.003 0.000 2.444 74 V HA 0.012 4.131 4.120 -0.001 0.000 0.294 74 V C 0.707 176.804 176.094 0.004 0.000 1.022 74 V CA -0.422 61.881 62.300 0.004 0.000 0.850 74 V CB 1.517 33.343 31.823 0.005 0.000 0.992 74 V HN 0.837 nan 8.190 nan 0.000 0.426 75 D N 2.653 123.055 120.400 0.004 0.000 2.348 75 D HA -0.000 4.639 4.640 -0.001 0.000 0.211 75 D C 0.708 177.011 176.300 0.005 0.000 0.998 75 D CA 0.447 54.449 54.000 0.004 0.000 0.873 75 D CB 0.712 41.514 40.800 0.004 0.000 0.925 75 D HN 0.345 nan 8.370 nan 0.000 0.524 76 V N 1.718 121.635 119.914 0.006 0.000 2.694 76 V HA -0.042 4.077 4.120 -0.001 0.000 0.306 76 V C 0.767 176.865 176.094 0.007 0.000 1.054 76 V CA 0.499 62.803 62.300 0.007 0.000 1.161 76 V CB 1.091 32.919 31.823 0.008 0.000 0.916 76 V HN -0.006 nan 8.190 nan 0.000 0.490 77 K N 2.086 122.491 120.400 0.008 0.000 2.380 77 K HA 0.462 4.781 4.320 -0.001 0.000 0.243 77 K C 1.267 177.873 176.600 0.010 0.000 1.071 77 K CA 0.116 56.407 56.287 0.008 0.000 0.942 77 K CB 1.043 33.547 32.500 0.007 0.000 1.324 77 K HN 0.708 nan 8.250 nan 0.000 0.517 78 T N -1.367 113.192 114.554 0.009 0.000 3.055 78 T HA 0.036 4.385 4.350 -0.001 0.000 0.265 78 T C 0.781 175.489 174.700 0.013 0.000 1.111 78 T CA 0.738 62.844 62.100 0.010 0.000 1.118 78 T CB -0.333 68.540 68.868 0.009 0.000 0.909 78 T HN 0.547 nan 8.240 nan 0.000 0.501 79 M N 0.320 119.928 119.600 0.013 0.000 2.576 79 M HA -0.198 4.281 4.480 -0.001 0.000 0.200 79 M C -0.029 176.280 176.300 0.015 0.000 0.487 79 M CA 1.083 56.392 55.300 0.015 0.000 0.553 79 M CB -1.850 30.761 32.600 0.017 0.000 2.042 79 M HN 0.538 nan 8.290 nan 0.000 0.758 80 E N -0.095 120.113 120.200 0.014 0.000 2.630 80 E HA 0.014 4.363 4.350 -0.001 0.000 0.218 80 E C 1.452 178.060 176.600 0.014 0.000 0.977 80 E CA 0.150 56.560 56.400 0.015 0.000 1.038 80 E CB 0.321 30.031 29.700 0.016 0.000 1.051 80 E HN 0.627 nan 8.360 nan 0.000 0.487 81 E N 1.139 121.346 120.200 0.011 0.000 2.268 81 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 81 E C 0.349 176.955 176.600 0.010 0.000 0.995 81 E CA 0.886 57.292 56.400 0.010 0.000 0.836 81 E CB -0.022 29.683 29.700 0.008 0.000 0.763 81 E HN 0.178 nan 8.360 nan 0.000 0.491 82 D N 1.351 121.757 120.400 0.010 0.000 2.395 82 D HA 0.163 4.802 4.640 -0.001 0.000 0.226 82 D C -0.348 175.959 176.300 0.010 0.000 1.146 82 D CA 0.117 54.123 54.000 0.009 0.000 0.830 82 D CB 0.325 41.130 40.800 0.008 0.000 0.958 82 D HN 0.301 nan 8.370 nan 0.000 0.501 83 E N 0.671 120.879 120.200 0.013 0.000 2.244 83 E HA 0.330 4.679 4.350 -0.001 0.000 0.266 83 E C -0.390 176.222 176.600 0.020 0.000 0.914 83 E CA -0.620 55.790 56.400 0.017 0.000 0.794 83 E CB 2.160 31.873 29.700 0.022 0.000 1.210 83 E HN -0.027 nan 8.360 nan 0.000 0.414 84 E N 0.943 121.157 120.200 0.024 0.000 2.204 84 E HA 0.278 4.628 4.350 -0.001 0.000 0.276 84 E C -0.993 175.633 176.600 0.043 0.000 0.974 84 E CA -0.686 55.731 56.400 0.028 0.000 0.815 84 E CB 1.917 31.631 29.700 0.024 0.000 1.119 84 E HN 0.128 nan 8.360 nan 0.000 0.393 85 V N 5.255 125.194 119.914 0.041 0.000 2.372 85 V HA 0.026 4.145 4.120 -0.001 0.000 0.261 85 V C 1.188 177.322 176.094 0.067 0.000 1.055 85 V CA 0.140 62.472 62.300 0.053 0.000 0.930 85 V CB 0.339 32.178 31.823 0.027 0.000 1.031 85 V HN 0.732 nan 8.190 nan 0.000 0.479 86 L N 4.447 125.737 121.223 0.112 0.000 2.270 86 L HA 0.192 4.531 4.340 -0.001 0.000 0.210 86 L C 0.266 177.229 176.870 0.155 0.000 1.104 86 L CA 1.003 55.917 54.840 0.123 0.000 0.804 86 L CB 0.038 42.194 42.059 0.161 0.000 0.937 86 L HN 0.681 nan 8.230 nan 0.000 0.450 87 Y N -0.161 120.097 120.300 -0.071 0.000 2.522 87 Y HA 0.377 4.926 4.550 -0.001 0.000 0.326 87 Y C -1.316 174.463 175.900 -0.201 0.000 1.198 87 Y CA -1.713 56.265 58.100 -0.203 0.000 1.112 87 Y CB 0.926 39.121 38.460 -0.441 0.000 1.342 87 Y HN -0.166 nan 8.280 nan 0.000 0.460 88 K N 5.167 125.080 120.400 -0.811 0.000 2.501 88 K HA 0.834 5.153 4.320 -0.001 0.000 0.252 88 K C -2.456 173.717 176.600 -0.711 0.000 0.934 88 K CA -0.823 55.115 56.287 -0.581 0.000 0.797 88 K CB 2.345 34.697 32.500 -0.247 0.000 1.270 88 K HN 0.623 nan 8.250 nan 0.000 0.431 89 V N 3.221 122.877 119.914 -0.429 0.000 3.077 89 V HA 0.453 4.572 4.120 -0.001 0.000 0.299 89 V C -1.527 174.562 176.094 -0.008 0.000 1.276 89 V CA -0.881 61.296 62.300 -0.205 0.000 0.993 89 V CB 2.096 33.837 31.823 -0.135 0.000 1.076 89 V HN 0.888 nan 8.190 nan 0.000 0.434 90 R N 3.479 123.997 120.500 0.029 0.000 2.442 90 R HA 0.740 5.079 4.340 -0.001 0.000 0.291 90 R C -0.287 176.048 176.300 0.059 0.000 1.069 90 R CA 1.054 57.171 56.100 0.029 0.000 1.022 90 R CB 0.948 31.258 30.300 0.016 0.000 0.976 90 R HN 1.200 nan 8.270 nan 0.000 0.443 91 A N 3.740 126.533 122.820 -0.044 0.000 2.609 91 A HA 0.500 4.820 4.320 -0.001 0.000 0.291 91 A C -1.587 175.849 177.584 -0.246 0.000 1.096 91 A CA -0.870 51.045 52.037 -0.202 0.000 0.684 91 A CB 1.495 20.331 19.000 -0.273 0.000 1.282 91 A HN 0.632 nan 8.150 nan 0.000 0.412 92 K N 0.975 121.167 120.400 -0.348 0.000 2.376 92 K HA 0.620 4.939 4.320 -0.001 0.000 0.257 92 K C -1.869 174.475 176.600 -0.426 0.000 0.939 92 K CA -0.579 55.486 56.287 -0.371 0.000 0.809 92 K CB 1.355 33.637 32.500 -0.364 0.000 1.121 92 K HN 0.612 nan 8.250 nan 0.000 0.425 93 L N 5.032 126.003 121.223 -0.420 0.000 2.309 93 L HA 0.572 4.912 4.340 -0.001 0.000 0.282 93 L C -1.653 175.019 176.870 -0.331 0.000 1.036 93 L CA -0.033 54.640 54.840 -0.278 0.000 0.806 93 L CB 0.684 42.601 42.059 -0.237 0.000 1.220 93 L HN 0.575 nan 8.230 nan 0.000 0.429 94 F N 3.176 123.131 119.950 0.010 0.000 2.577 94 F HA 0.687 5.213 4.527 -0.001 0.000 0.318 94 F C -0.208 175.868 175.800 0.460 0.000 1.065 94 F CA -0.740 57.368 58.000 0.180 0.000 0.929 94 F CB 1.649 40.705 39.000 0.093 0.000 1.237 94 F HN 0.414 nan 8.300 nan 0.000 0.468 95 R N 1.068 121.978 120.500 0.684 0.000 2.637 95 R HA 0.606 4.946 4.340 -0.001 0.000 0.291 95 R C -1.602 174.966 176.300 0.448 0.000 0.963 95 R CA -0.691 55.752 56.100 0.571 0.000 0.901 95 R CB 1.612 32.101 30.300 0.315 0.000 1.160 95 R HN 0.545 nan 8.270 nan 0.000 0.457 96 F N 2.604 122.524 119.950 -0.050 0.000 2.467 96 F HA 0.138 4.664 4.527 -0.002 0.000 0.362 96 F C -0.042 175.606 175.800 -0.252 0.000 1.090 96 F CA -0.105 57.548 58.000 -0.577 0.000 1.202 96 F CB 0.908 39.372 39.000 -0.895 0.000 1.113 96 F HN 0.569 nan 8.300 nan 0.000 0.541 97 D N 5.043 125.012 120.400 -0.719 0.000 2.373 97 D HA 0.327 4.966 4.640 -0.001 0.000 0.227 97 D C 0.379 176.231 176.300 -0.746 0.000 1.091 97 D CA 0.067 53.773 54.000 -0.490 0.000 0.840 97 D CB 1.841 42.461 40.800 -0.299 0.000 1.060 97 D HN 0.720 nan 8.370 nan 0.000 0.502 98 A N 3.151 125.726 122.820 -0.408 0.000 1.935 98 A HA 0.005 4.324 4.320 -0.001 0.000 0.214 98 A C 1.897 179.360 177.584 -0.202 0.000 1.178 98 A CA 1.673 53.550 52.037 -0.267 0.000 0.640 98 A CB -0.594 18.391 19.000 -0.025 0.000 0.825 98 A HN 0.637 nan 8.150 nan 0.000 0.447 99 D N 0.104 120.406 120.400 -0.164 0.000 2.123 99 D HA 0.296 4.935 4.640 -0.001 0.000 0.196 99 D C 1.199 177.420 176.300 -0.133 0.000 0.992 99 D CA 1.490 55.419 54.000 -0.118 0.000 0.833 99 D CB -0.444 40.303 40.800 -0.087 0.000 0.954 99 D HN 0.828 nan 8.370 nan 0.000 0.455 100 A N -1.388 121.323 122.820 -0.182 0.000 2.252 100 A HA 0.651 4.970 4.320 -0.001 0.000 0.305 100 A C 1.100 178.522 177.584 -0.271 0.000 1.097 100 A CA 0.488 52.416 52.037 -0.181 0.000 0.849 100 A CB 0.732 19.637 19.000 -0.158 0.000 1.142 100 A HN 0.794 nan 8.150 nan 0.000 0.499 101 K N 1.131 121.402 120.400 -0.215 0.000 2.997 101 K HA 0.476 4.795 4.320 -0.001 0.000 0.249 101 K C -0.187 176.209 176.600 -0.341 0.000 1.284 101 K CA 0.334 56.469 56.287 -0.254 0.000 1.245 101 K CB -0.892 31.554 32.500 -0.090 0.000 1.670 101 K HN 0.846 nan 8.250 nan 0.000 0.385 102 E N -1.548 118.290 120.200 -0.602 0.000 2.390 102 E HA 0.464 4.813 4.350 -0.001 0.000 0.277 102 E C -1.341 174.943 176.600 -0.528 0.000 0.939 102 E CA -1.113 55.036 56.400 -0.419 0.000 0.769 102 E CB 0.894 30.500 29.700 -0.157 0.000 1.251 102 E HN 0.339 nan 8.360 nan 0.000 0.450 103 W N 1.787 123.044 121.300 -0.071 0.000 2.304 103 W HA 0.321 4.981 4.660 -0.000 0.000 0.313 103 W C 0.191 176.778 176.519 0.114 0.000 1.323 103 W CA -0.423 56.949 57.345 0.045 0.000 1.223 103 W CB 1.040 30.485 29.460 -0.026 0.000 1.237 103 W HN 0.140 nan 8.180 nan 0.000 0.535 104 K N 3.072 123.742 120.400 0.451 0.000 2.292 104 K HA 0.232 4.551 4.320 -0.001 0.000 0.257 104 K C -0.371 176.450 176.600 0.370 0.000 0.940 104 K CA -0.968 55.517 56.287 0.331 0.000 0.811 104 K CB 1.911 34.509 32.500 0.163 0.000 1.120 104 K HN 0.438 nan 8.250 nan 0.000 0.428 105 E N 1.872 122.192 120.200 0.199 0.000 2.414 105 E HA -0.028 4.321 4.350 -0.001 0.000 0.263 105 E C 0.667 177.220 176.600 -0.079 0.000 1.000 105 E CA 0.303 56.612 56.400 -0.152 0.000 0.914 105 E CB 1.005 30.543 29.700 -0.271 0.000 0.948 105 E HN 0.377 nan 8.360 nan 0.000 0.444 106 R N 1.163 121.579 120.500 -0.139 0.000 2.250 106 R HA 0.168 4.507 4.340 -0.001 0.000 0.194 106 R C 0.118 176.339 176.300 -0.131 0.000 0.927 106 R CA 0.406 56.454 56.100 -0.087 0.000 1.052 106 R CB 0.849 31.118 30.300 -0.052 0.000 1.055 106 R HN 0.605 nan 8.270 nan 0.000 0.537 107 G N -0.587 108.092 108.800 -0.201 0.000 2.442 107 G HA2 0.206 4.165 3.960 -0.001 0.000 0.296 107 G HA3 0.206 4.165 3.960 -0.001 0.000 0.296 107 G C -1.381 173.390 174.900 -0.215 0.000 1.564 107 G CA -0.547 44.450 45.100 -0.173 0.000 0.828 107 G HN -0.071 nan 8.290 nan 0.000 0.571 108 T N 0.074 114.528 114.554 -0.167 0.000 2.824 108 T HA 0.907 5.256 4.350 -0.001 0.000 0.282 108 T C 0.457 175.094 174.700 -0.105 0.000 0.993 108 T CA 0.405 62.412 62.100 -0.156 0.000 0.967 108 T CB 1.570 70.353 68.868 -0.141 0.000 0.960 108 T HN 1.920 nan 8.240 nan 0.000 0.441 109 G N 1.804 110.550 108.800 -0.091 0.000 2.336 109 G HA2 0.315 4.274 3.960 -0.001 0.000 0.286 109 G HA3 0.315 4.274 3.960 -0.001 0.000 0.286 109 G C -2.111 172.763 174.900 -0.043 0.000 1.269 109 G CA -0.856 44.208 45.100 -0.059 0.000 0.873 109 G HN 0.516 nan 8.290 nan 0.000 0.494 110 D N 0.187 120.568 120.400 -0.030 0.000 2.317 110 D HA 0.378 5.017 4.640 -0.001 0.000 0.252 110 D C -0.045 176.259 176.300 0.006 0.000 1.174 110 D CA 0.193 54.180 54.000 -0.021 0.000 0.866 110 D CB 1.472 42.253 40.800 -0.031 0.000 1.127 110 D HN 0.518 nan 8.370 nan 0.000 0.467 111 C N 4.316 123.642 119.300 0.042 0.000 2.325 111 C HA 0.326 4.786 4.460 -0.001 0.000 0.347 111 C C -0.008 175.048 174.990 0.110 0.000 1.263 111 C CA -0.487 58.614 59.018 0.139 0.000 1.806 111 C CB -0.849 27.066 27.740 0.291 0.000 2.405 111 C HN 0.431 nan 8.230 nan 0.000 0.537 112 K N 4.935 125.439 120.400 0.173 0.000 2.316 112 K HA 0.584 4.903 4.320 -0.001 0.000 0.251 112 K C -1.301 175.576 176.600 0.461 0.000 0.934 112 K CA -0.466 55.919 56.287 0.164 0.000 0.802 112 K CB 1.561 34.115 32.500 0.089 0.000 1.171 112 K HN 0.463 nan 8.250 nan 0.000 0.426 113 F N 3.130 123.133 119.950 0.088 0.000 2.405 113 F HA 0.377 4.904 4.527 -0.001 0.000 0.355 113 F C 0.061 175.880 175.800 0.031 0.000 1.121 113 F CA -1.063 56.976 58.000 0.064 0.000 1.112 113 F CB 0.421 39.476 39.000 0.091 0.000 1.126 113 F HN 0.140 nan 8.300 nan 0.000 0.481 114 L N 4.016 125.338 121.223 0.165 0.000 2.325 114 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 114 L C -0.029 176.869 176.870 0.046 0.000 1.004 114 L CA -0.754 54.139 54.840 0.089 0.000 0.823 114 L CB 2.054 44.148 42.059 0.059 0.000 1.236 114 L HN 0.480 nan 8.230 nan 0.000 0.415 115 K N 3.767 124.192 120.400 0.042 0.000 2.263 115 K HA 0.176 4.495 4.320 -0.001 0.000 0.272 115 K C -0.150 176.455 176.600 0.010 0.000 1.033 115 K CA -0.581 55.715 56.287 0.016 0.000 0.884 115 K CB 0.824 33.334 32.500 0.017 0.000 1.107 115 K HN 0.523 nan 8.250 nan 0.000 0.460 116 N N 3.925 122.626 118.700 0.001 0.000 2.440 116 N HA -0.056 4.683 4.740 -0.001 0.000 0.265 116 N C 0.220 175.730 175.510 0.000 0.000 1.239 116 N CA 0.615 53.666 53.050 0.002 0.000 0.909 116 N CB 0.793 39.278 38.487 -0.002 0.000 1.066 116 N HN 0.600 nan 8.380 nan 0.000 0.474 117 K N 2.938 123.339 120.400 0.003 0.000 2.288 117 K HA -0.067 4.252 4.320 -0.001 0.000 0.201 117 K C 1.365 177.965 176.600 -0.001 0.000 1.048 117 K CA 1.075 57.363 56.287 0.002 0.000 0.956 117 K CB 0.349 32.852 32.500 0.004 0.000 0.746 117 K HN 0.560 nan 8.250 nan 0.000 0.461 118 K N -0.394 120.005 120.400 -0.001 0.000 2.128 118 K HA -0.024 4.295 4.320 -0.001 0.000 0.202 118 K C 2.074 178.670 176.600 -0.005 0.000 1.050 118 K CA 1.578 57.863 56.287 -0.002 0.000 0.966 118 K CB 0.116 32.616 32.500 -0.000 0.000 0.759 118 K HN 0.162 nan 8.250 nan 0.000 0.454 119 T N -2.056 112.494 114.554 -0.007 0.000 3.044 119 T HA 0.089 4.439 4.350 -0.001 0.000 0.250 119 T C 0.447 175.137 174.700 -0.017 0.000 1.081 119 T CA 0.061 62.155 62.100 -0.011 0.000 1.040 119 T CB -0.089 68.773 68.868 -0.011 0.000 0.962 119 T HN 0.075 nan 8.240 nan 0.000 0.506 120 N N 0.732 119.422 118.700 -0.016 0.000 2.713 120 N HA -0.130 4.609 4.740 -0.001 0.000 0.251 120 N C -0.750 174.740 175.510 -0.032 0.000 1.117 120 N CA 0.764 53.801 53.050 -0.021 0.000 0.770 120 N CB -0.907 37.566 38.487 -0.022 0.000 1.137 120 N HN 0.523 nan 8.380 nan 0.000 0.566 121 K N 0.278 120.659 120.400 -0.032 0.000 2.270 121 K HA 0.372 4.691 4.320 -0.001 0.000 0.276 121 K C 0.086 176.654 176.600 -0.052 0.000 1.023 121 K CA -0.315 55.944 56.287 -0.047 0.000 0.955 121 K CB 1.394 33.872 32.500 -0.037 0.000 0.975 121 K HN -0.088 nan 8.250 nan 0.000 0.471 122 V N 3.936 123.797 119.914 -0.088 0.000 2.417 122 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 122 V C 0.213 176.222 176.094 -0.142 0.000 1.024 122 V CA -0.907 61.330 62.300 -0.104 0.000 0.861 122 V CB 1.322 33.060 31.823 -0.142 0.000 0.985 122 V HN 0.788 nan 8.190 nan 0.000 0.436 123 R N 4.406 124.841 120.500 -0.108 0.000 2.873 123 R HA 0.798 5.138 4.340 -0.001 0.000 0.264 123 R C -1.142 175.057 176.300 -0.169 0.000 1.026 123 R CA -0.911 55.114 56.100 -0.125 0.000 1.002 123 R CB 1.899 32.170 30.300 -0.050 0.000 1.174 123 R HN 0.516 nan 8.270 nan 0.000 0.488 124 I N 1.986 122.407 120.570 -0.248 0.000 2.353 124 I HA 0.264 4.433 4.170 -0.001 0.000 0.293 124 I C -0.930 175.124 176.117 -0.104 0.000 0.992 124 I CA -1.070 60.136 61.300 -0.157 0.000 1.268 124 I CB 1.712 39.558 38.000 -0.256 0.000 1.387 124 I HN 0.453 nan 8.210 nan 0.000 0.478 125 L N 8.430 129.669 121.223 0.026 0.000 2.406 125 L HA 0.562 4.902 4.340 -0.001 0.000 0.272 125 L C -1.039 175.853 176.870 0.037 0.000 0.980 125 L CA -0.224 54.622 54.840 0.010 0.000 0.831 125 L CB 1.556 43.631 42.059 0.026 0.000 1.253 125 L HN 0.614 nan 8.230 nan 0.000 0.406 126 M N 4.875 124.477 119.600 0.004 0.000 2.393 126 M HA 0.623 5.102 4.480 -0.001 0.000 0.316 126 M C -1.302 174.986 176.300 -0.021 0.000 1.087 126 M CA -0.470 54.831 55.300 0.002 0.000 0.937 126 M CB 1.715 34.309 32.600 -0.010 0.000 1.668 126 M HN 0.661 nan 8.290 nan 0.000 0.438 127 R N 2.951 123.439 120.500 -0.020 0.000 2.740 127 R HA 0.566 4.906 4.340 -0.001 0.000 0.282 127 R C -0.951 175.326 176.300 -0.038 0.000 0.969 127 R CA -0.963 55.122 56.100 -0.026 0.000 0.918 127 R CB 2.237 32.528 30.300 -0.015 0.000 1.175 127 R HN 0.714 nan 8.270 nan 0.000 0.464 128 R N 1.375 121.850 120.500 -0.042 0.000 2.543 128 R HA 0.068 4.407 4.340 -0.001 0.000 0.277 128 R C -0.449 175.828 176.300 -0.039 0.000 1.074 128 R CA -0.477 55.594 56.100 -0.049 0.000 1.076 128 R CB 0.370 30.641 30.300 -0.048 0.000 0.993 128 R HN 0.471 nan 8.270 nan 0.000 0.459 129 D N 3.182 123.557 120.400 -0.043 0.000 2.478 129 D HA -0.064 4.575 4.640 -0.001 0.000 0.234 129 D C 0.874 177.157 176.300 -0.029 0.000 1.154 129 D CA 0.549 54.528 54.000 -0.034 0.000 0.874 129 D CB 0.570 41.348 40.800 -0.037 0.000 1.198 129 D HN 0.408 nan 8.370 nan 0.000 0.455 130 K N -0.170 120.217 120.400 -0.022 0.000 8.070 130 K HA -0.246 4.073 4.320 -0.001 0.000 0.487 130 K C 1.608 178.199 176.600 -0.016 0.000 0.363 130 K CA 2.398 58.674 56.287 -0.018 0.000 1.957 130 K CB -2.250 30.238 32.500 -0.019 0.000 0.676 130 K HN 0.642 nan 8.250 nan 0.000 0.908 131 T N 0.470 115.013 114.554 -0.017 0.000 3.067 131 T HA 0.316 4.665 4.350 -0.001 0.000 0.261 131 T C 1.389 176.082 174.700 -0.012 0.000 1.110 131 T CA 0.882 62.974 62.100 -0.013 0.000 1.113 131 T CB -0.120 68.739 68.868 -0.014 0.000 0.917 131 T HN 0.382 nan 8.240 nan 0.000 0.499 132 L N -0.614 120.599 121.223 -0.015 0.000 4.179 132 L HA -0.199 4.140 4.340 -0.001 0.000 0.418 132 L C 0.266 177.129 176.870 -0.011 0.000 1.168 132 L CA 0.475 55.307 54.840 -0.013 0.000 0.972 132 L CB -1.890 40.164 42.059 -0.009 0.000 2.005 132 L HN 0.353 nan 8.230 nan 0.000 0.935 133 K N 0.558 120.950 120.400 -0.013 0.000 2.202 133 K HA 0.500 4.819 4.320 -0.001 0.000 0.264 133 K C 0.352 176.943 176.600 -0.014 0.000 1.010 133 K CA -0.578 55.703 56.287 -0.010 0.000 0.940 133 K CB 1.127 33.620 32.500 -0.010 0.000 0.983 133 K HN 0.067 nan 8.250 nan 0.000 0.475 134 I N 2.312 122.879 120.570 -0.006 0.000 2.441 134 I HA -0.029 4.140 4.170 -0.001 0.000 0.287 134 I C 1.139 177.243 176.117 -0.022 0.000 1.049 134 I CA -0.344 60.950 61.300 -0.009 0.000 1.381 134 I CB 0.649 38.654 38.000 0.008 0.000 1.409 134 I HN 0.813 nan 8.210 nan 0.000 0.523 135 C N 3.202 122.474 119.300 -0.047 0.000 3.228 135 C HA 0.772 5.231 4.460 -0.001 0.000 0.290 135 C C 0.671 175.583 174.990 -0.131 0.000 1.301 135 C CA -0.370 58.599 59.018 -0.082 0.000 1.703 135 C CB -0.935 26.742 27.740 -0.105 0.000 2.141 135 C HN 0.747 nan 8.230 nan 0.000 0.656 136 A N 1.347 124.106 122.820 -0.102 0.000 2.488 136 A HA 0.726 5.045 4.320 -0.001 0.000 0.295 136 A C -1.451 176.111 177.584 -0.036 0.000 1.045 136 A CA 0.012 51.983 52.037 -0.110 0.000 0.703 136 A CB 0.892 19.757 19.000 -0.225 0.000 1.271 136 A HN 0.226 nan 8.150 nan 0.000 0.400 137 N N 1.833 120.571 118.700 0.063 0.000 2.701 137 N HA 0.308 5.047 4.740 -0.001 0.000 0.258 137 N C -1.329 174.289 175.510 0.181 0.000 1.262 137 N CA -0.275 52.808 53.050 0.055 0.000 0.780 137 N CB 0.539 39.071 38.487 0.076 0.000 1.380 137 N HN 0.899 nan 8.380 nan 0.000 0.548 138 H N 1.673 120.836 119.070 0.155 0.000 3.046 138 H HA 0.388 4.944 4.556 -0.001 0.000 0.361 138 H C -0.712 174.705 175.328 0.149 0.000 1.235 138 H CA -0.834 55.337 56.048 0.205 0.000 1.146 138 H CB 0.940 30.909 29.762 0.346 0.000 1.859 138 H HN 0.029 nan 8.280 nan 0.000 0.548 139 I N 2.473 123.207 120.570 0.274 0.000 2.692 139 I HA 0.013 4.182 4.170 -0.001 0.000 0.284 139 I C 1.117 177.317 176.117 0.139 0.000 1.159 139 I CA -0.219 61.140 61.300 0.099 0.000 1.423 139 I CB 0.342 38.360 38.000 0.031 0.000 1.380 139 I HN 0.511 nan 8.210 nan 0.000 0.580 140 I N 5.886 126.387 120.570 -0.115 0.000 2.349 140 I HA 0.064 4.234 4.170 -0.001 0.000 0.302 140 I C 0.897 176.762 176.117 -0.420 0.000 1.180 140 I CA -0.067 61.035 61.300 -0.330 0.000 1.405 140 I CB -0.093 37.460 38.000 -0.745 0.000 1.474 140 I HN 0.590 nan 8.210 nan 0.000 0.632 141 A N 8.236 130.698 122.820 -0.597 0.000 2.440 141 A HA 0.323 4.642 4.320 -0.001 0.000 0.251 141 A C -1.359 175.919 177.584 -0.509 0.000 1.089 141 A CA -1.165 50.463 52.037 -0.681 0.000 0.779 141 A CB 0.041 18.398 19.000 -1.072 0.000 1.022 141 A HN 0.420 nan 8.150 nan 0.000 0.492 142 P HA -0.162 nan 4.420 nan 0.000 0.217 142 P C 0.725 177.960 177.300 -0.107 0.000 1.148 142 P CA 1.454 64.444 63.100 -0.182 0.000 0.828 142 P CB 0.196 31.817 31.700 -0.131 0.000 0.783 143 E N -1.868 118.253 120.200 -0.132 0.000 2.268 143 E HA -0.111 4.238 4.350 -0.001 0.000 0.195 143 E C 0.475 177.173 176.600 0.163 0.000 0.995 143 E CA 0.398 56.797 56.400 -0.002 0.000 0.836 143 E CB -0.692 29.009 29.700 0.002 0.000 0.763 143 E HN 0.439 nan 8.360 nan 0.000 0.491 144 Y N 0.633 121.005 120.300 0.120 0.000 2.480 144 Y HA 0.113 4.662 4.550 -0.002 0.000 0.338 144 Y C 0.323 176.346 175.900 0.205 0.000 1.220 144 Y CA -0.423 57.807 58.100 0.217 0.000 1.430 144 Y CB 0.817 39.488 38.460 0.352 0.000 1.311 144 Y HN -0.186 nan 8.280 nan 0.000 0.575 145 T N 4.446 119.208 114.554 0.346 0.000 2.809 145 T HA 0.345 4.694 4.350 -0.001 0.000 0.284 145 T C -0.402 174.359 174.700 0.103 0.000 0.992 145 T CA -0.822 61.385 62.100 0.179 0.000 0.957 145 T CB 0.663 69.610 68.868 0.133 0.000 0.942 145 T HN 0.376 nan 8.240 nan 0.000 0.439 146 L N 3.947 125.111 121.223 -0.099 0.000 2.433 146 L HA 0.349 4.689 4.340 -0.001 0.000 0.275 146 L C 0.599 177.486 176.870 0.027 0.000 1.128 146 L CA 0.047 54.785 54.840 -0.171 0.000 0.875 146 L CB 0.161 41.798 42.059 -0.702 0.000 1.171 146 L HN 0.410 nan 8.230 nan 0.000 0.463 147 K N 5.268 125.828 120.400 0.266 0.000 2.259 147 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 147 K C -2.422 174.460 176.600 0.472 0.000 0.936 147 K CA -1.874 54.605 56.287 0.320 0.000 0.810 147 K CB 2.075 34.693 32.500 0.195 0.000 1.143 147 K HN 0.262 nan 8.250 nan 0.000 0.427 148 P HA -0.078 nan 4.420 nan 0.000 0.269 148 P C -1.022 176.326 177.300 0.081 0.000 1.209 148 P CA -0.079 63.125 63.100 0.174 0.000 0.776 148 P CB 0.552 32.326 31.700 0.124 0.000 0.876 149 N N 1.228 119.911 118.700 -0.029 0.000 2.487 149 N HA 0.098 4.837 4.740 -0.001 0.000 0.292 149 N C 1.211 176.693 175.510 -0.046 0.000 1.108 149 N CA -0.527 52.500 53.050 -0.037 0.000 0.956 149 N CB 1.663 40.056 38.487 -0.155 0.000 1.176 149 N HN 0.108 nan 8.380 nan 0.000 0.484 150 V N 1.296 121.204 119.914 -0.009 0.000 3.078 150 V HA 0.108 4.228 4.120 -0.001 0.000 0.265 150 V C 1.682 177.754 176.094 -0.037 0.000 1.122 150 V CA 1.683 63.977 62.300 -0.010 0.000 1.141 150 V CB -0.836 30.994 31.823 0.012 0.000 0.735 150 V HN 0.712 nan 8.190 nan 0.000 0.498 151 G N -0.672 108.087 108.800 -0.068 0.000 2.939 151 G HA2 0.293 4.252 3.960 -0.001 0.000 0.210 151 G HA3 0.293 4.252 3.960 -0.001 0.000 0.210 151 G C 0.473 175.307 174.900 -0.110 0.000 1.160 151 G CA 0.752 45.801 45.100 -0.085 0.000 0.770 151 G HN 0.612 nan 8.290 nan 0.000 0.543 152 S N -0.051 115.570 115.700 -0.131 0.000 2.536 152 S HA 0.387 4.856 4.470 -0.001 0.000 0.271 152 S C -0.686 173.814 174.600 -0.166 0.000 1.134 152 S CA -0.444 57.660 58.200 -0.159 0.000 0.897 152 S CB 1.688 64.754 63.200 -0.223 0.000 1.094 152 S HN 0.164 nan 8.310 nan 0.000 0.473 153 D N 2.431 122.742 120.400 -0.148 0.000 2.368 153 D HA 0.114 4.753 4.640 -0.001 0.000 0.218 153 D C 0.666 176.840 176.300 -0.210 0.000 1.112 153 D CA -0.239 53.665 54.000 -0.159 0.000 0.834 153 D CB -0.113 40.632 40.800 -0.092 0.000 0.953 153 D HN 0.640 nan 8.370 nan 0.000 0.505 154 R N -1.052 119.307 120.500 -0.234 0.000 2.569 154 R HA 0.455 4.794 4.340 -0.001 0.000 0.429 154 R C -0.774 175.424 176.300 -0.170 0.000 0.994 154 R CA -0.530 55.469 56.100 -0.167 0.000 1.089 154 R CB -0.089 30.183 30.300 -0.047 0.000 1.420 154 R HN -0.117 nan 8.270 nan 0.000 0.615 155 S N 0.222 115.656 115.700 -0.444 0.000 2.564 155 S HA 0.571 5.040 4.470 -0.001 0.000 0.274 155 S C -1.661 172.528 174.600 -0.684 0.000 1.124 155 S CA -0.661 57.288 58.200 -0.418 0.000 0.869 155 S CB 1.445 64.438 63.200 -0.345 0.000 1.105 155 S HN 0.333 nan 8.310 nan 0.000 0.472 156 W N 0.942 122.292 121.300 0.083 0.000 2.761 156 W HA 0.702 5.361 4.660 -0.002 0.000 0.340 156 W C -0.499 176.084 176.519 0.107 0.000 1.072 156 W CA -0.941 56.469 57.345 0.109 0.000 1.215 156 W CB 1.415 30.977 29.460 0.170 0.000 1.420 156 W HN 0.509 nan 8.180 nan 0.000 0.519 157 V N 3.689 123.855 119.914 0.420 0.000 2.628 157 V HA 0.822 4.941 4.120 -0.001 0.000 0.306 157 V C -1.465 174.883 176.094 0.424 0.000 1.045 157 V CA -0.810 61.696 62.300 0.343 0.000 0.905 157 V CB 1.300 33.277 31.823 0.256 0.000 0.997 157 V HN 0.610 nan 8.190 nan 0.000 0.436 158 Y N 3.221 123.641 120.300 0.201 0.000 2.609 158 Y HA 0.901 5.450 4.550 -0.001 0.000 0.336 158 Y C -0.479 175.441 175.900 0.034 0.000 1.129 158 Y CA -0.825 57.337 58.100 0.104 0.000 1.040 158 Y CB 1.133 39.643 38.460 0.084 0.000 1.310 158 Y HN 0.955 nan 8.280 nan 0.000 0.460 159 A N 1.372 124.187 122.820 -0.008 0.000 2.301 159 A HA 0.604 4.923 4.320 -0.001 0.000 0.298 159 A C -0.758 176.553 177.584 -0.456 0.000 1.185 159 A CA -0.460 51.458 52.037 -0.199 0.000 0.830 159 A CB 0.388 19.337 19.000 -0.084 0.000 1.112 159 A HN 1.043 nan 8.150 nan 0.000 0.508 160 C N 2.505 121.521 119.300 -0.475 0.000 2.382 160 C HA 0.703 5.162 4.460 -0.001 0.000 0.327 160 C C 1.622 176.529 174.990 -0.139 0.000 1.250 160 C CA 0.346 59.081 59.018 -0.471 0.000 1.707 160 C CB 0.742 28.301 27.740 -0.301 0.000 2.272 160 C HN 1.021 nan 8.230 nan 0.000 0.506 161 T N 1.349 115.973 114.554 0.117 0.000 3.022 161 T HA 0.408 4.757 4.350 -0.001 0.000 0.250 161 T C 0.291 175.066 174.700 0.125 0.000 1.060 161 T CA 0.595 62.765 62.100 0.117 0.000 1.013 161 T CB 0.209 69.189 68.868 0.186 0.000 0.982 161 T HN 1.433 nan 8.240 nan 0.000 0.508 162 A N 1.399 124.342 122.820 0.205 0.000 3.124 162 A HA 0.463 4.782 4.320 -0.001 0.000 0.295 162 A C -0.985 176.779 177.584 0.301 0.000 1.199 162 A CA -0.711 51.453 52.037 0.210 0.000 0.845 162 A CB 0.374 19.485 19.000 0.186 0.000 1.381 162 A HN 0.375 nan 8.150 nan 0.000 0.537 163 D N 2.428 123.048 120.400 0.367 0.000 2.192 163 D HA 0.502 5.141 4.640 -0.001 0.000 0.246 163 D C 0.426 176.946 176.300 0.368 0.000 1.042 163 D CA -0.333 53.947 54.000 0.466 0.000 0.847 163 D CB 1.310 42.506 40.800 0.661 0.000 1.186 163 D HN 0.565 nan 8.370 nan 0.000 0.461 164 I N 0.786 121.525 120.570 0.281 0.000 3.877 164 I HA 0.341 4.510 4.170 -0.001 0.000 0.332 164 I C 1.432 177.644 176.117 0.159 0.000 1.525 164 I CA -0.593 60.827 61.300 0.201 0.000 1.146 164 I CB 0.680 38.770 38.000 0.149 0.000 1.137 164 I HN 0.234 nan 8.210 nan 0.000 0.424 165 A N 1.650 124.566 122.820 0.161 0.000 1.940 165 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 165 A C 1.984 179.619 177.584 0.085 0.000 1.176 165 A CA 1.691 53.783 52.037 0.093 0.000 0.631 165 A CB -0.359 18.670 19.000 0.048 0.000 0.814 165 A HN 0.654 nan 8.150 nan 0.000 0.446 166 E N -1.821 118.449 120.200 0.118 0.000 2.548 166 E HA 0.395 4.744 4.350 -0.001 0.000 0.206 166 E C 0.730 177.394 176.600 0.108 0.000 1.005 166 E CA 0.187 56.651 56.400 0.106 0.000 0.951 166 E CB 0.472 30.244 29.700 0.120 0.000 1.035 166 E HN 0.641 nan 8.360 nan 0.000 0.470 167 G N 1.282 110.149 108.800 0.111 0.000 2.181 167 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.098 167 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.098 167 G C -1.053 173.906 174.900 0.098 0.000 1.237 167 G CA -0.956 44.198 45.100 0.091 0.000 1.238 167 G HN 0.141 nan 8.290 nan 0.000 0.468 168 E N 0.900 121.152 120.200 0.087 0.000 2.390 168 E HA 0.506 4.855 4.350 -0.001 0.000 0.261 168 E C 0.747 177.411 176.600 0.107 0.000 1.076 168 E CA 0.203 56.652 56.400 0.081 0.000 0.905 168 E CB 1.071 30.805 29.700 0.056 0.000 0.984 168 E HN 0.886 nan 8.360 nan 0.000 0.427 169 A N 3.418 126.300 122.820 0.103 0.000 2.548 169 A HA 0.027 4.346 4.320 -0.001 0.000 0.247 169 A C -0.011 177.628 177.584 0.092 0.000 1.067 169 A CA 0.335 52.447 52.037 0.126 0.000 0.757 169 A CB -0.067 18.999 19.000 0.110 0.000 0.996 169 A HN 0.566 nan 8.150 nan 0.000 0.504 170 E N 1.313 121.586 120.200 0.122 0.000 2.393 170 E HA 0.692 5.041 4.350 -0.001 0.000 0.273 170 E C -0.669 175.831 176.600 -0.167 0.000 0.918 170 E CA -0.926 55.432 56.400 -0.071 0.000 0.773 170 E CB 1.853 31.449 29.700 -0.174 0.000 1.275 170 E HN 0.701 nan 8.360 nan 0.000 0.451 171 A N 1.712 124.309 122.820 -0.373 0.000 2.327 171 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 171 A C -1.179 175.930 177.584 -0.790 0.000 1.127 171 A CA -0.297 51.524 52.037 -0.360 0.000 0.810 171 A CB -0.056 18.801 19.000 -0.237 0.000 1.066 171 A HN 0.471 nan 8.150 nan 0.000 0.492 172 F N -0.580 119.126 119.950 -0.406 0.000 2.613 172 F HA 0.424 4.951 4.527 -0.000 0.000 0.310 172 F C 0.293 175.691 175.800 -0.671 0.000 1.085 172 F CA -0.354 57.265 58.000 -0.635 0.000 0.945 172 F CB 2.464 40.684 39.000 -1.299 0.000 1.298 172 F HN 0.410 nan 8.300 nan 0.000 0.455 173 T N 2.940 117.327 114.554 -0.278 0.000 2.738 173 T HA 0.483 4.832 4.350 -0.001 0.000 0.298 173 T C -0.796 173.844 174.700 -0.101 0.000 0.962 173 T CA -0.166 61.805 62.100 -0.215 0.000 0.972 173 T CB -0.199 68.590 68.868 -0.132 0.000 0.928 173 T HN 0.126 nan 8.240 nan 0.000 0.474 174 F N 1.837 121.770 119.950 -0.027 0.000 2.432 174 F HA 0.709 5.235 4.527 -0.001 0.000 0.329 174 F C 0.548 176.434 175.800 0.143 0.000 1.076 174 F CA -1.374 56.654 58.000 0.046 0.000 1.018 174 F CB 1.169 40.015 39.000 -0.257 0.000 1.201 174 F HN 0.568 nan 8.300 nan 0.000 0.489 175 A N 3.014 126.060 122.820 0.376 0.000 2.365 175 A HA 0.797 5.116 4.320 -0.001 0.000 0.318 175 A C -1.425 176.201 177.584 0.069 0.000 1.091 175 A CA -0.679 51.363 52.037 0.008 0.000 0.763 175 A CB 1.325 19.891 19.000 -0.723 0.000 1.248 175 A HN 0.802 nan 8.150 nan 0.000 0.442 176 I N 1.608 122.163 120.570 -0.025 0.000 2.498 176 I HA 0.612 4.782 4.170 -0.001 0.000 0.290 176 I C -0.374 175.401 176.117 -0.570 0.000 1.032 176 I CA -0.686 60.460 61.300 -0.257 0.000 1.073 176 I CB 1.177 39.005 38.000 -0.287 0.000 1.251 176 I HN 0.777 nan 8.210 nan 0.000 0.426 177 R N 6.662 126.779 120.500 -0.640 0.000 2.670 177 R HA 0.591 4.930 4.340 -0.001 0.000 0.289 177 R C -1.929 173.892 176.300 -0.800 0.000 0.965 177 R CA -0.395 55.368 56.100 -0.562 0.000 0.899 177 R CB 1.458 31.665 30.300 -0.154 0.000 1.173 177 R HN 0.522 nan 8.270 nan 0.000 0.456 178 F N 0.082 119.962 119.950 -0.117 0.000 2.613 178 F HA 0.420 4.946 4.527 -0.001 0.000 0.342 178 F C 1.639 177.403 175.800 -0.060 0.000 1.066 178 F CA -0.592 57.361 58.000 -0.078 0.000 1.002 178 F CB 1.170 40.136 39.000 -0.058 0.000 1.319 178 F HN 0.698 nan 8.300 nan 0.000 0.495 179 G N -0.335 108.569 108.800 0.172 0.000 2.450 179 G HA2 0.099 4.058 3.960 -0.001 0.000 0.220 179 G HA3 0.099 4.058 3.960 -0.001 0.000 0.220 179 G C 0.114 175.054 174.900 0.066 0.000 1.130 179 G CA 1.110 46.259 45.100 0.081 0.000 0.760 179 G HN 0.662 nan 8.290 nan 0.000 0.557 180 S N -2.543 113.211 115.700 0.091 0.000 2.596 180 S HA 0.443 4.912 4.470 -0.001 0.000 0.270 180 S C 0.461 175.081 174.600 0.034 0.000 1.155 180 S CA -0.196 58.029 58.200 0.043 0.000 0.827 180 S CB 1.968 65.188 63.200 0.032 0.000 1.130 180 S HN 0.048 nan 8.310 nan 0.000 0.467 181 K N 0.327 120.728 120.400 0.002 0.000 2.147 181 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 181 K C 2.273 178.873 176.600 -0.001 0.000 1.049 181 K CA 2.008 58.284 56.287 -0.018 0.000 0.936 181 K CB -0.804 31.683 32.500 -0.022 0.000 0.722 181 K HN 0.789 nan 8.250 nan 0.000 0.446 182 E N 1.395 121.601 120.200 0.009 0.000 2.077 182 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 182 E C 1.684 178.283 176.600 -0.001 0.000 0.989 182 E CA 1.758 58.166 56.400 0.013 0.000 0.800 182 E CB -0.882 28.828 29.700 0.016 0.000 0.746 182 E HN 0.419 nan 8.360 nan 0.000 0.452 183 N N 0.349 119.041 118.700 -0.015 0.000 2.084 183 N HA -0.016 4.723 4.740 -0.001 0.000 0.190 183 N C 2.110 177.422 175.510 -0.330 0.000 1.030 183 N CA 1.856 54.858 53.050 -0.080 0.000 0.849 183 N CB -0.623 37.868 38.487 0.008 0.000 1.012 183 N HN 0.507 nan 8.380 nan 0.000 0.423 184 A N 1.126 123.740 122.820 -0.343 0.000 1.948 184 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 184 A C 1.770 179.492 177.584 0.228 0.000 1.177 184 A CA 1.870 53.706 52.037 -0.335 0.000 0.636 184 A CB -0.529 18.366 19.000 -0.174 0.000 0.815 184 A HN 0.177 nan 8.150 nan 0.000 0.449 185 D N -0.606 119.888 120.400 0.157 0.000 2.097 185 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 185 D C 1.954 178.312 176.300 0.095 0.000 0.984 185 D CA 1.610 55.732 54.000 0.203 0.000 0.826 185 D CB -0.265 40.608 40.800 0.123 0.000 0.973 185 D HN 0.342 nan 8.370 nan 0.000 0.460 186 K N 0.498 120.909 120.400 0.020 0.000 2.032 186 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 186 K C 1.996 178.501 176.600 -0.158 0.000 1.048 186 K CA 0.793 57.039 56.287 -0.069 0.000 0.927 186 K CB -0.919 31.567 32.500 -0.023 0.000 0.712 186 K HN 0.115 nan 8.250 nan 0.000 0.441 187 F N 1.387 121.219 119.950 -0.196 0.000 2.087 187 F HA -0.301 4.225 4.527 -0.002 0.000 0.299 187 F C 2.159 177.950 175.800 -0.014 0.000 1.100 187 F CA 2.393 60.328 58.000 -0.107 0.000 1.226 187 F CB -0.267 38.629 39.000 -0.173 0.000 0.983 187 F HN 0.081 nan 8.300 nan 0.000 0.479 188 K N 0.370 120.832 120.400 0.104 0.000 2.057 188 K HA -0.270 4.049 4.320 -0.001 0.000 0.207 188 K C 2.262 178.777 176.600 -0.141 0.000 1.049 188 K CA 1.858 58.038 56.287 -0.179 0.000 0.931 188 K CB -0.456 31.828 32.500 -0.359 0.000 0.714 188 K HN 0.527 nan 8.250 nan 0.000 0.440 189 E N 0.163 120.289 120.200 -0.124 0.000 2.077 189 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 189 E C 1.623 178.132 176.600 -0.151 0.000 0.989 189 E CA 1.176 57.503 56.400 -0.122 0.000 0.800 189 E CB 0.122 29.753 29.700 -0.115 0.000 0.746 189 E HN 0.321 nan 8.360 nan 0.000 0.452 190 E N 0.051 120.087 120.200 -0.272 0.000 2.106 190 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 190 E C 1.871 178.517 176.600 0.076 0.000 0.984 190 E CA 0.634 56.875 56.400 -0.264 0.000 0.806 190 E CB -0.413 28.771 29.700 -0.861 0.000 0.750 190 E HN 0.351 nan 8.360 nan 0.000 0.458 191 F N 2.218 122.098 119.950 -0.118 0.000 2.134 191 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 191 F C 2.148 177.820 175.800 -0.214 0.000 1.097 191 F CA 1.540 59.402 58.000 -0.229 0.000 1.264 191 F CB 0.192 38.922 39.000 -0.451 0.000 1.001 191 F HN -0.038 nan 8.300 nan 0.000 0.479 192 E N 0.094 120.330 120.200 0.061 0.000 2.072 192 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 192 E C 2.125 178.675 176.600 -0.083 0.000 0.985 192 E CA 1.086 57.473 56.400 -0.021 0.000 0.801 192 E CB -0.161 29.532 29.700 -0.013 0.000 0.750 192 E HN 0.385 nan 8.360 nan 0.000 0.452 193 K N 0.534 120.889 120.400 -0.076 0.000 2.089 193 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 193 K C 2.142 178.683 176.600 -0.099 0.000 1.048 193 K CA 1.435 57.675 56.287 -0.077 0.000 0.926 193 K CB -0.195 32.263 32.500 -0.070 0.000 0.714 193 K HN 0.075 nan 8.250 nan 0.000 0.448 194 A N 0.890 123.628 122.820 -0.137 0.000 1.968 194 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 194 A C 1.964 179.392 177.584 -0.260 0.000 1.169 194 A CA 1.059 52.977 52.037 -0.199 0.000 0.638 194 A CB -0.257 18.548 19.000 -0.325 0.000 0.812 194 A HN 0.309 nan 8.150 nan 0.000 0.446 195 Q N -0.641 118.980 119.800 -0.298 0.000 2.079 195 Q HA -0.163 4.176 4.340 -0.001 0.000 0.200 195 Q C 1.925 177.825 176.000 -0.167 0.000 0.974 195 Q CA 1.299 56.941 55.803 -0.268 0.000 0.840 195 Q CB -0.110 28.485 28.738 -0.239 0.000 0.898 195 Q HN 0.557 nan 8.270 nan 0.000 0.430 196 E N 0.660 120.785 120.200 -0.126 0.000 2.058 196 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 196 E C 1.991 178.540 176.600 -0.085 0.000 0.997 196 E CA 0.964 57.310 56.400 -0.089 0.000 0.801 196 E CB -0.196 29.462 29.700 -0.071 0.000 0.746 196 E HN 0.380 nan 8.360 nan 0.000 0.450 197 I N 1.723 122.237 120.570 -0.092 0.000 2.163 197 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 197 I C 1.988 178.054 176.117 -0.085 0.000 1.085 197 I CA 1.067 62.321 61.300 -0.078 0.000 1.347 197 I CB -0.291 37.666 38.000 -0.071 0.000 1.044 197 I HN 0.027 nan 8.210 nan 0.000 0.408 198 N N 0.502 119.133 118.700 -0.115 0.000 2.244 198 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 198 N C 1.734 177.184 175.510 -0.100 0.000 1.016 198 N CA 1.040 54.019 53.050 -0.118 0.000 0.866 198 N CB -0.195 38.192 38.487 -0.166 0.000 0.980 198 N HN 0.383 nan 8.380 nan 0.000 0.430 199 K N 1.208 121.549 120.400 -0.097 0.000 1.991 199 K HA -0.022 4.297 4.320 -0.001 0.000 0.207 199 K C 1.134 177.699 176.600 -0.059 0.000 1.045 199 K CA 1.337 57.576 56.287 -0.079 0.000 0.937 199 K CB -0.030 32.425 32.500 -0.075 0.000 0.720 199 K HN 0.064 nan 8.250 nan 0.000 0.438 200 K N 1.062 121.429 120.400 -0.055 0.000 3.226 200 K HA 0.440 4.759 4.320 -0.001 0.000 0.268 200 K C -0.324 176.252 176.600 -0.040 0.000 1.217 200 K CA 0.421 56.682 56.287 -0.043 0.000 1.242 200 K CB -0.234 32.242 32.500 -0.039 0.000 1.389 200 K HN 0.494 nan 8.250 nan 0.000 0.406 201 A N 0.000 122.794 122.820 -0.043 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 201 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486