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 2be6_1_C DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKXXXXXXEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.910 176.870 0.067 0.000 1.165 4 L CA 0.000 54.884 54.840 0.073 0.000 0.813 4 L CB 0.000 42.128 42.059 0.115 0.000 0.961 5 T N 0.561 115.158 114.554 0.073 0.000 2.913 5 T HA 0.140 4.491 4.350 0.002 0.000 0.297 5 T C 1.074 175.816 174.700 0.071 0.000 1.029 5 T CA -0.035 62.098 62.100 0.056 0.000 1.104 5 T CB 1.191 70.082 68.868 0.038 0.000 0.964 5 T HN 0.660 nan 8.240 nan 0.000 0.532 6 E N 2.298 122.531 120.200 0.056 0.000 2.065 6 E HA -0.188 4.163 4.350 0.002 0.000 0.201 6 E C 2.476 179.114 176.600 0.063 0.000 1.016 6 E CA 2.346 58.783 56.400 0.062 0.000 0.818 6 E CB -0.136 29.590 29.700 0.043 0.000 0.749 6 E HN 0.821 nan 8.360 nan 0.000 0.453 7 E N 0.442 120.664 120.200 0.037 0.000 2.110 7 E HA -0.247 4.104 4.350 0.002 0.000 0.193 7 E C 1.919 178.520 176.600 0.001 0.000 0.988 7 E CA 1.540 57.951 56.400 0.017 0.000 0.804 7 E CB -0.748 28.953 29.700 0.001 0.000 0.745 7 E HN 0.469 nan 8.360 nan 0.000 0.458 8 Q N -0.585 119.218 119.800 0.005 0.000 2.061 8 Q HA -0.101 4.240 4.340 0.002 0.000 0.204 8 Q C 2.505 178.537 176.000 0.053 0.000 0.984 8 Q CA 1.712 57.490 55.803 -0.042 0.000 0.846 8 Q CB -0.349 28.420 28.738 0.052 0.000 0.902 8 Q HN 0.666 nan 8.270 nan 0.000 0.421 9 I N 0.511 121.206 120.570 0.208 0.000 2.226 9 I HA -0.285 3.886 4.170 0.002 0.000 0.245 9 I C 2.456 178.781 176.117 0.347 0.000 1.100 9 I CA 0.940 62.465 61.300 0.374 0.000 1.374 9 I CB -0.460 37.713 38.000 0.289 0.000 1.057 9 I HN 0.162 nan 8.210 nan 0.000 0.413 10 A N 0.467 123.387 122.820 0.166 0.000 1.908 10 A HA -0.222 4.099 4.320 0.002 0.000 0.218 10 A C 2.245 179.872 177.584 0.072 0.000 1.181 10 A CA 1.671 53.761 52.037 0.089 0.000 0.627 10 A CB -0.449 18.574 19.000 0.039 0.000 0.818 10 A HN 0.361 nan 8.150 nan 0.000 0.445 11 E N -0.576 119.633 120.200 0.015 0.000 2.072 11 E HA -0.141 4.210 4.350 0.002 0.000 0.191 11 E C 1.760 178.397 176.600 0.062 0.000 0.985 11 E CA 0.972 57.343 56.400 -0.049 0.000 0.801 11 E CB -0.503 29.069 29.700 -0.213 0.000 0.750 11 E HN 0.792 nan 8.360 nan 0.000 0.452 12 F N 1.166 121.288 119.950 0.287 0.000 2.216 12 F HA -0.177 4.352 4.527 0.003 0.000 0.300 12 F C 2.495 178.622 175.800 0.545 0.000 1.085 12 F CA 0.749 59.046 58.000 0.495 0.000 1.326 12 F CB 0.005 39.324 39.000 0.531 0.000 1.027 12 F HN -0.018 nan 8.300 nan 0.000 0.497 13 K N 1.162 121.805 120.400 0.405 0.000 2.057 13 K HA -0.176 4.145 4.320 0.002 0.000 0.206 13 K C 1.628 178.243 176.600 0.026 0.000 1.050 13 K CA 1.634 57.833 56.287 -0.147 0.000 0.935 13 K CB -0.309 31.943 32.500 -0.413 0.000 0.715 13 K HN 0.243 nan 8.250 nan 0.000 0.439 14 E N -0.245 120.005 120.200 0.083 0.000 2.118 14 E HA -0.193 4.158 4.350 0.002 0.000 0.195 14 E C 1.951 178.639 176.600 0.147 0.000 0.992 14 E CA 1.115 57.563 56.400 0.081 0.000 0.804 14 E CB -0.222 29.512 29.700 0.056 0.000 0.741 14 E HN 0.452 nan 8.360 nan 0.000 0.458 15 A N 1.090 124.078 122.820 0.280 0.000 1.877 15 A HA -0.194 4.127 4.320 0.002 0.000 0.216 15 A C 2.003 179.785 177.584 0.330 0.000 1.186 15 A CA 1.172 53.450 52.037 0.402 0.000 0.620 15 A CB -0.790 18.640 19.000 0.717 0.000 0.822 15 A HN 0.349 nan 8.150 nan 0.000 0.443 16 F N 1.343 121.243 119.950 -0.083 0.000 2.171 16 F HA -0.160 4.368 4.527 0.002 0.000 0.300 16 F C 2.446 178.161 175.800 -0.141 0.000 1.090 16 F CA 1.873 59.553 58.000 -0.533 0.000 1.293 16 F CB -0.180 38.426 39.000 -0.657 0.000 1.013 16 F HN 0.189 nan 8.300 nan 0.000 0.486 17 S N 0.685 116.419 115.700 0.056 0.000 2.442 17 S HA -0.124 4.347 4.470 0.002 0.000 0.236 17 S C 1.987 176.550 174.600 -0.061 0.000 1.007 17 S CA 1.063 59.259 58.200 -0.008 0.000 0.965 17 S CB -0.447 62.763 63.200 0.018 0.000 0.773 17 S HN 0.387 nan 8.310 nan 0.000 0.504 18 L N -0.614 120.575 121.223 -0.055 0.000 2.291 18 L HA 0.002 4.343 4.340 0.002 0.000 0.214 18 L C 1.674 178.375 176.870 -0.281 0.000 1.120 18 L CA 1.003 55.751 54.840 -0.155 0.000 0.799 18 L CB -0.292 41.662 42.059 -0.175 0.000 0.925 18 L HN 0.307 nan 8.230 nan 0.000 0.446 19 F N -0.703 119.135 119.950 -0.185 0.000 2.274 19 F HA -0.025 4.503 4.527 0.000 0.000 0.288 19 F C 1.338 176.975 175.800 -0.272 0.000 1.069 19 F CA 0.106 57.978 58.000 -0.212 0.000 1.343 19 F CB -0.006 38.835 39.000 -0.266 0.000 1.089 19 F HN -0.074 nan 8.300 nan 0.000 0.517 20 D N 0.985 121.249 120.400 -0.227 0.000 2.600 20 D HA 0.029 4.670 4.640 0.002 0.000 0.226 20 D C 0.956 177.196 176.300 -0.099 0.000 1.119 20 D CA 0.317 54.179 54.000 -0.230 0.000 1.051 20 D CB -0.076 40.487 40.800 -0.395 0.000 1.106 20 D HN 0.136 nan 8.370 nan 0.000 0.491 21 K N 0.634 120.995 120.400 -0.066 0.000 2.288 21 K HA -0.079 4.242 4.320 0.002 0.000 0.201 21 K C 0.951 177.534 176.600 -0.028 0.000 1.048 21 K CA 0.928 57.187 56.287 -0.047 0.000 0.956 21 K CB 0.270 32.743 32.500 -0.046 0.000 0.746 21 K HN 0.387 nan 8.250 nan 0.000 0.461 22 D N -0.440 119.947 120.400 -0.021 0.000 2.340 22 D HA 0.006 4.647 4.640 0.002 0.000 0.220 22 D C 0.972 177.273 176.300 0.002 0.000 1.039 22 D CA 0.457 54.453 54.000 -0.008 0.000 0.866 22 D CB -0.077 40.721 40.800 -0.003 0.000 0.913 22 D HN 0.163 nan 8.370 nan 0.000 0.523 23 G N 2.071 110.873 108.800 0.004 0.000 2.233 23 G HA2 -0.349 3.612 3.960 0.002 0.000 0.270 23 G HA3 -0.349 3.612 3.960 0.002 0.000 0.270 23 G C 0.638 175.562 174.900 0.041 0.000 1.011 23 G CA 0.716 45.830 45.100 0.024 0.000 0.762 23 G HN 0.586 nan 8.290 nan 0.000 0.511 24 D N -0.501 119.927 120.400 0.047 0.000 2.340 24 D HA 0.295 4.936 4.640 0.002 0.000 0.220 24 D C 1.765 178.120 176.300 0.092 0.000 1.039 24 D CA 0.712 54.745 54.000 0.054 0.000 0.866 24 D CB -0.570 40.255 40.800 0.040 0.000 0.913 24 D HN 1.520 nan 8.370 nan 0.000 0.523 25 G N 0.186 109.083 108.800 0.161 0.000 2.157 25 G HA2 -0.215 3.746 3.960 0.002 0.000 0.239 25 G HA3 -0.215 3.746 3.960 0.002 0.000 0.239 25 G C 0.325 175.439 174.900 0.358 0.000 0.982 25 G CA 0.534 45.783 45.100 0.247 0.000 0.650 25 G HN 0.891 nan 8.290 nan 0.000 0.527 26 T N -1.494 113.221 114.554 0.268 0.000 2.909 26 T HA 0.739 5.090 4.350 0.002 0.000 0.299 26 T C -0.300 174.432 174.700 0.054 0.000 1.073 26 T CA -0.872 61.369 62.100 0.236 0.000 0.999 26 T CB 2.364 71.311 68.868 0.131 0.000 1.098 26 T HN 0.589 nan 8.240 nan 0.000 0.477 27 I N 3.480 124.042 120.570 -0.013 0.000 2.331 27 I HA 0.422 4.593 4.170 0.002 0.000 0.292 27 I C 1.097 177.203 176.117 -0.019 0.000 0.998 27 I CA -0.628 60.605 61.300 -0.112 0.000 1.267 27 I CB 1.745 39.605 38.000 -0.234 0.000 1.386 27 I HN 0.947 nan 8.210 nan 0.000 0.476 28 T N -0.225 114.324 114.554 -0.008 0.000 2.936 28 T HA 0.225 4.576 4.350 0.002 0.000 0.282 28 T C 1.293 176.001 174.700 0.014 0.000 1.003 28 T CA -0.130 61.976 62.100 0.010 0.000 1.005 28 T CB 1.492 70.368 68.868 0.013 0.000 1.097 28 T HN 0.725 nan 8.240 nan 0.000 0.532 29 T N -1.736 112.827 114.554 0.016 0.000 2.759 29 T HA -0.153 4.197 4.350 0.002 0.000 0.269 29 T C 1.919 176.635 174.700 0.026 0.000 1.042 29 T CA 1.495 63.607 62.100 0.020 0.000 1.140 29 T CB -0.586 68.292 68.868 0.016 0.000 0.864 29 T HN 0.544 nan 8.240 nan 0.000 0.455 30 K N 1.214 121.626 120.400 0.021 0.000 2.057 30 K HA -0.044 4.277 4.320 0.002 0.000 0.206 30 K C 2.329 178.945 176.600 0.027 0.000 1.050 30 K CA 1.562 57.861 56.287 0.020 0.000 0.935 30 K CB -0.814 31.694 32.500 0.014 0.000 0.715 30 K HN 0.787 nan 8.250 nan 0.000 0.439 31 E N 0.288 120.506 120.200 0.030 0.000 2.110 31 E HA -0.106 4.245 4.350 0.002 0.000 0.193 31 E C 2.135 178.795 176.600 0.101 0.000 0.988 31 E CA 1.460 57.887 56.400 0.045 0.000 0.804 31 E CB -0.173 29.545 29.700 0.031 0.000 0.745 31 E HN 0.311 nan 8.360 nan 0.000 0.458 32 L N 0.387 121.678 121.223 0.113 0.000 2.056 32 L HA -0.095 4.246 4.340 0.002 0.000 0.207 32 L C 2.363 179.302 176.870 0.114 0.000 1.078 32 L CA 1.563 56.504 54.840 0.168 0.000 0.749 32 L CB -0.669 41.451 42.059 0.103 0.000 0.901 32 L HN 0.227 nan 8.230 nan 0.000 0.433 33 G N -1.044 107.796 108.800 0.065 0.000 2.440 33 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 33 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 33 G C 1.435 176.353 174.900 0.031 0.000 1.154 33 G CA 1.286 46.411 45.100 0.042 0.000 0.767 33 G HN 0.371 nan 8.290 nan 0.000 0.552 34 T N 0.845 115.416 114.554 0.027 0.000 2.684 34 T HA -0.132 4.219 4.350 0.002 0.000 0.267 34 T C 2.551 177.248 174.700 -0.005 0.000 1.036 34 T CA 1.395 63.499 62.100 0.007 0.000 1.148 34 T CB -0.362 68.506 68.868 -0.000 0.000 0.863 34 T HN 0.076 nan 8.240 nan 0.000 0.436 35 V N 1.517 121.429 119.914 -0.003 0.000 2.295 35 V HA -0.192 3.929 4.120 0.002 0.000 0.246 35 V C 2.534 178.620 176.094 -0.014 0.000 1.049 35 V CA 1.734 64.009 62.300 -0.042 0.000 1.024 35 V CB -0.659 31.109 31.823 -0.092 0.000 0.648 35 V HN 0.465 nan 8.190 nan 0.000 0.447 36 M N -0.786 118.831 119.600 0.029 0.000 2.108 36 M HA -0.220 4.261 4.480 0.002 0.000 0.261 36 M C 2.465 178.763 176.300 -0.003 0.000 1.066 36 M CA 1.917 57.230 55.300 0.022 0.000 1.107 36 M CB -0.494 32.132 32.600 0.042 0.000 1.356 36 M HN 0.188 nan 8.290 nan 0.000 0.406 37 R N -0.048 120.452 120.500 -0.001 0.000 2.115 37 R HA -0.107 4.234 4.340 0.002 0.000 0.230 37 R C 2.476 178.766 176.300 -0.016 0.000 1.111 37 R CA 1.756 57.852 56.100 -0.008 0.000 0.976 37 R CB -0.383 29.916 30.300 -0.003 0.000 0.870 37 R HN 0.497 nan 8.270 nan 0.000 0.445 38 S N 0.896 116.582 115.700 -0.022 0.000 2.399 38 S HA -0.102 4.369 4.470 0.002 0.000 0.231 38 S C 1.844 176.423 174.600 -0.034 0.000 1.022 38 S CA 0.934 59.117 58.200 -0.027 0.000 0.983 38 S CB -0.341 62.837 63.200 -0.037 0.000 0.803 38 S HN 0.253 nan 8.310 nan 0.000 0.480 39 L N 1.264 122.456 121.223 -0.052 0.000 2.610 39 L HA 0.275 4.616 4.340 0.002 0.000 0.232 39 L C 1.891 178.709 176.870 -0.087 0.000 1.149 39 L CA 0.412 55.201 54.840 -0.086 0.000 0.872 39 L CB -0.743 41.253 42.059 -0.105 0.000 0.992 39 L HN 0.641 nan 8.230 nan 0.000 0.447 40 G N -0.680 108.090 108.800 -0.049 0.000 2.157 40 G HA2 -0.239 3.722 3.960 0.002 0.000 0.239 40 G HA3 -0.239 3.722 3.960 0.002 0.000 0.239 40 G C 0.166 175.043 174.900 -0.038 0.000 0.982 40 G CA -0.271 44.805 45.100 -0.041 0.000 0.650 40 G HN 0.436 nan 8.290 nan 0.000 0.527 41 Q N -0.224 119.556 119.800 -0.034 0.000 2.221 41 Q HA 0.519 4.860 4.340 0.002 0.000 0.242 41 Q C 0.174 176.169 176.000 -0.009 0.000 0.940 41 Q CA -0.451 55.339 55.803 -0.021 0.000 0.896 41 Q CB 0.997 29.726 28.738 -0.015 0.000 1.226 41 Q HN 0.292 nan 8.270 nan 0.000 0.463 42 N N 1.576 120.274 118.700 -0.004 0.000 2.733 42 N HA 0.208 4.949 4.740 0.002 0.000 0.271 42 N C -2.496 173.016 175.510 0.004 0.000 1.720 42 N CA -1.207 51.843 53.050 -0.000 0.000 0.803 42 N CB 0.854 39.340 38.487 -0.002 0.000 1.208 42 N HN 0.427 nan 8.380 nan 0.000 0.498 43 P HA 0.084 nan 4.420 nan 0.000 0.271 43 P C 0.383 177.689 177.300 0.010 0.000 1.216 43 P CA 0.057 63.163 63.100 0.012 0.000 0.771 43 P CB 0.992 32.703 31.700 0.019 0.000 0.864 44 T N -0.409 114.150 114.554 0.009 0.000 2.748 44 T HA 0.032 4.383 4.350 0.002 0.000 0.304 44 T C 1.268 175.974 174.700 0.010 0.000 1.041 44 T CA -0.345 61.760 62.100 0.008 0.000 1.033 44 T CB 0.605 69.477 68.868 0.006 0.000 0.995 44 T HN 0.330 nan 8.240 nan 0.000 0.536 45 E N 0.834 121.040 120.200 0.009 0.000 2.110 45 E HA -0.098 4.253 4.350 0.002 0.000 0.193 45 E C 2.456 179.062 176.600 0.009 0.000 0.988 45 E CA 1.510 57.916 56.400 0.010 0.000 0.804 45 E CB -0.930 28.775 29.700 0.008 0.000 0.745 45 E HN 0.834 nan 8.360 nan 0.000 0.458 46 A N 1.235 124.060 122.820 0.008 0.000 1.930 46 A HA -0.198 4.123 4.320 0.002 0.000 0.217 46 A C 2.058 179.647 177.584 0.008 0.000 1.175 46 A CA 1.493 53.534 52.037 0.007 0.000 0.627 46 A CB -0.403 18.601 19.000 0.006 0.000 0.815 46 A HN 0.203 nan 8.150 nan 0.000 0.443 47 E N -0.177 120.028 120.200 0.009 0.000 2.077 47 E HA -0.138 4.213 4.350 0.002 0.000 0.193 47 E C 1.916 178.525 176.600 0.014 0.000 0.989 47 E CA 1.155 57.561 56.400 0.011 0.000 0.800 47 E CB -0.279 29.428 29.700 0.012 0.000 0.746 47 E HN 0.622 nan 8.360 nan 0.000 0.452 48 L N 0.734 121.967 121.223 0.016 0.000 2.083 48 L HA -0.231 4.110 4.340 0.002 0.000 0.209 48 L C 2.661 179.539 176.870 0.014 0.000 1.083 48 L CA 0.855 55.706 54.840 0.019 0.000 0.752 48 L CB -0.265 41.807 42.059 0.021 0.000 0.899 48 L HN 0.140 nan 8.230 nan 0.000 0.433 49 Q N 0.368 120.175 119.800 0.011 0.000 2.046 49 Q HA -0.238 4.103 4.340 0.002 0.000 0.200 49 Q C 1.814 177.817 176.000 0.006 0.000 0.975 49 Q CA 1.956 57.764 55.803 0.008 0.000 0.836 49 Q CB -0.367 28.376 28.738 0.007 0.000 0.896 49 Q HN 0.346 nan 8.270 nan 0.000 0.428 50 D N -0.706 119.698 120.400 0.006 0.000 2.104 50 D HA -0.174 4.467 4.640 0.002 0.000 0.194 50 D C 1.858 178.160 176.300 0.003 0.000 0.994 50 D CA 1.562 55.565 54.000 0.004 0.000 0.830 50 D CB -0.106 40.697 40.800 0.005 0.000 0.959 50 D HN 0.352 nan 8.370 nan 0.000 0.452 51 M N -0.351 119.253 119.600 0.006 0.000 2.086 51 M HA -0.148 4.333 4.480 0.002 0.000 0.261 51 M C 2.203 178.499 176.300 -0.007 0.000 1.067 51 M CA 0.840 56.142 55.300 0.003 0.000 1.116 51 M CB -0.109 32.498 32.600 0.013 0.000 1.348 51 M HN 0.080 nan 8.290 nan 0.000 0.407 52 I N 0.636 121.203 120.570 -0.004 0.000 2.163 52 I HA -0.296 3.875 4.170 0.002 0.000 0.243 52 I C 2.124 178.238 176.117 -0.006 0.000 1.085 52 I CA 1.682 62.977 61.300 -0.007 0.000 1.347 52 I CB -1.564 36.437 38.000 0.001 0.000 1.044 52 I HN 0.408 nan 8.210 nan 0.000 0.408 53 N N 1.128 119.826 118.700 -0.003 0.000 2.205 53 N HA -0.256 4.484 4.740 0.002 0.000 0.186 53 N C 1.855 177.359 175.510 -0.009 0.000 1.015 53 N CA 1.378 54.426 53.050 -0.003 0.000 0.862 53 N CB -0.143 38.343 38.487 -0.002 0.000 0.986 53 N HN 0.347 nan 8.380 nan 0.000 0.429 54 E N -0.579 119.613 120.200 -0.013 0.000 2.118 54 E HA -0.143 4.208 4.350 0.002 0.000 0.195 54 E C 1.210 177.792 176.600 -0.030 0.000 0.992 54 E CA 1.359 57.746 56.400 -0.021 0.000 0.804 54 E CB 0.143 29.829 29.700 -0.022 0.000 0.741 54 E HN 0.285 nan 8.360 nan 0.000 0.458 55 V N 0.649 120.545 119.914 -0.030 0.000 3.354 55 V HA -0.056 4.065 4.120 0.002 0.000 0.258 55 V C 0.788 176.872 176.094 -0.017 0.000 1.159 55 V CA 0.701 62.978 62.300 -0.037 0.000 1.125 55 V CB 0.063 31.860 31.823 -0.042 0.000 0.774 55 V HN 0.139 nan 8.190 nan 0.000 0.464 56 D N 1.169 121.565 120.400 -0.006 0.000 2.508 56 D HA 0.331 4.972 4.640 0.002 0.000 0.224 56 D C 1.314 177.612 176.300 -0.003 0.000 1.171 56 D CA 0.555 54.558 54.000 0.005 0.000 1.006 56 D CB 0.979 41.785 40.800 0.009 0.000 1.073 56 D HN 0.208 nan 8.370 nan 0.000 0.513 57 A N 3.578 126.392 122.820 -0.009 0.000 1.883 57 A HA -0.220 4.101 4.320 0.002 0.000 0.217 57 A C 1.732 179.311 177.584 -0.009 0.000 1.186 57 A CA 1.834 53.861 52.037 -0.016 0.000 0.624 57 A CB -0.306 18.678 19.000 -0.025 0.000 0.822 57 A HN 0.609 nan 8.150 nan 0.000 0.444 58 D N -1.902 118.496 120.400 -0.003 0.000 2.340 58 D HA 0.238 4.879 4.640 0.002 0.000 0.220 58 D C 1.177 177.479 176.300 0.003 0.000 1.039 58 D CA 0.918 54.918 54.000 -0.000 0.000 0.866 58 D CB -0.822 39.979 40.800 0.003 0.000 0.913 58 D HN 0.874 nan 8.370 nan 0.000 0.523 59 G N 1.976 110.779 108.800 0.004 0.000 2.187 59 G HA2 -0.413 3.548 3.960 0.002 0.000 0.261 59 G HA3 -0.413 3.548 3.960 0.002 0.000 0.261 59 G C 0.871 175.776 174.900 0.009 0.000 1.000 59 G CA 0.639 45.742 45.100 0.005 0.000 0.718 59 G HN 0.594 nan 8.290 nan 0.000 0.519 60 N N 0.346 119.054 118.700 0.013 0.000 2.571 60 N HA 0.277 5.018 4.740 0.002 0.000 0.189 60 N C 1.763 177.284 175.510 0.018 0.000 1.154 60 N CA 1.443 54.502 53.050 0.016 0.000 0.907 60 N CB -0.383 38.116 38.487 0.020 0.000 0.977 60 N HN 1.685 nan 8.380 nan 0.000 0.449 61 G N -1.164 107.646 108.800 0.018 0.000 2.213 61 G HA2 -0.242 3.718 3.960 0.002 0.000 0.226 61 G HA3 -0.242 3.718 3.960 0.002 0.000 0.226 61 G C 0.128 175.041 174.900 0.023 0.000 0.992 61 G CA 0.532 45.643 45.100 0.018 0.000 0.632 61 G HN 0.893 nan 8.290 nan 0.000 0.511 62 T N -1.415 113.158 114.554 0.032 0.000 2.887 62 T HA 0.770 5.121 4.350 0.002 0.000 0.292 62 T C -0.356 174.384 174.700 0.065 0.000 1.087 62 T CA -0.835 61.291 62.100 0.043 0.000 1.009 62 T CB 2.451 71.350 68.868 0.052 0.000 1.203 62 T HN 0.600 nan 8.240 nan 0.000 0.518 63 I N 2.514 123.140 120.570 0.093 0.000 2.339 63 I HA 0.383 4.554 4.170 0.002 0.000 0.290 63 I C -0.312 175.976 176.117 0.284 0.000 0.994 63 I CA -0.817 60.579 61.300 0.160 0.000 1.191 63 I CB 1.287 39.386 38.000 0.164 0.000 1.343 63 I HN 0.791 nan 8.210 nan 0.000 0.458 64 D N 4.776 125.313 120.400 0.228 0.000 2.387 64 D HA 0.099 4.740 4.640 0.002 0.000 0.255 64 D C 0.800 177.177 176.300 0.130 0.000 1.081 64 D CA -0.559 53.568 54.000 0.213 0.000 0.994 64 D CB 0.811 41.670 40.800 0.100 0.000 1.127 64 D HN 0.491 nan 8.370 nan 0.000 0.513 65 F N 0.376 120.084 119.950 -0.403 0.000 2.095 65 F HA -0.020 4.506 4.527 -0.001 0.000 0.298 65 F C -0.971 174.725 175.800 -0.174 0.000 1.104 65 F CA 0.915 58.496 58.000 -0.699 0.000 1.232 65 F CB -0.771 37.693 39.000 -0.894 0.000 0.987 65 F HN 0.271 nan 8.300 nan 0.000 0.475 66 P HA -0.202 nan 4.420 nan 0.000 0.216 66 P C 1.032 178.208 177.300 -0.206 0.000 1.153 66 P CA 2.134 65.061 63.100 -0.288 0.000 0.858 66 P CB -0.088 31.534 31.700 -0.130 0.000 0.789 67 E N -1.850 118.296 120.200 -0.090 0.000 2.106 67 E HA -0.179 4.172 4.350 0.002 0.000 0.192 67 E C 1.803 178.382 176.600 -0.035 0.000 0.984 67 E CA 0.768 57.142 56.400 -0.043 0.000 0.806 67 E CB -0.603 29.110 29.700 0.022 0.000 0.750 67 E HN 0.232 nan 8.360 nan 0.000 0.458 68 F N 1.544 121.412 119.950 -0.137 0.000 2.113 68 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 68 F C 2.115 177.735 175.800 -0.299 0.000 1.103 68 F CA 1.098 59.039 58.000 -0.098 0.000 1.248 68 F CB -0.162 38.966 39.000 0.213 0.000 0.999 68 F HN 0.014 nan 8.300 nan 0.000 0.475 69 L N 0.096 121.109 121.223 -0.349 0.000 2.012 69 L HA -0.165 4.176 4.340 0.002 0.000 0.210 69 L C 2.113 178.709 176.870 -0.457 0.000 1.073 69 L CA 2.649 57.155 54.840 -0.556 0.000 0.748 69 L CB -1.594 40.078 42.059 -0.646 0.000 0.891 69 L HN 0.155 nan 8.230 nan 0.000 0.431 70 T N 0.339 114.703 114.554 -0.316 0.000 2.665 70 T HA -0.328 4.023 4.350 0.002 0.000 0.268 70 T C 1.885 176.435 174.700 -0.249 0.000 1.035 70 T CA 2.301 64.261 62.100 -0.233 0.000 1.151 70 T CB -0.429 68.343 68.868 -0.161 0.000 0.862 70 T HN 0.525 nan 8.240 nan 0.000 0.438 71 M N -0.101 119.331 119.600 -0.280 0.000 2.089 71 M HA -0.188 4.293 4.480 0.002 0.000 0.257 71 M C 2.130 178.233 176.300 -0.328 0.000 1.071 71 M CA 1.991 57.119 55.300 -0.287 0.000 1.096 71 M CB -0.222 32.179 32.600 -0.332 0.000 1.330 71 M HN 0.249 nan 8.290 nan 0.000 0.403 72 M N -0.568 118.736 119.600 -0.494 0.000 2.388 72 M HA 0.049 4.530 4.480 0.002 0.000 0.265 72 M C 2.096 178.202 176.300 -0.323 0.000 1.088 72 M CA 1.142 56.151 55.300 -0.485 0.000 1.134 72 M CB -0.255 31.775 32.600 -0.949 0.000 1.384 72 M HN 0.449 nan 8.290 nan 0.000 0.447 73 A N 1.243 123.875 122.820 -0.314 0.000 2.093 73 A HA -0.240 4.081 4.320 0.002 0.000 0.222 73 A C 2.084 179.605 177.584 -0.106 0.000 1.162 73 A CA 2.226 54.164 52.037 -0.166 0.000 0.655 73 A CB -0.639 18.268 19.000 -0.154 0.000 0.805 73 A HN 0.678 nan 8.150 nan 0.000 0.461 74 R N -1.370 119.056 120.500 -0.123 0.000 2.191 74 R HA 0.309 4.649 4.340 0.002 0.000 0.187 74 R C 0.906 177.167 176.300 -0.065 0.000 1.078 74 R CA -0.122 55.929 56.100 -0.081 0.000 1.139 74 R CB -0.248 30.004 30.300 -0.079 0.000 1.120 74 R HN 0.152 nan 8.270 nan 0.000 0.536 83 E N 1.137 121.387 120.200 0.084 0.000 2.051 83 E HA -0.205 4.146 4.350 0.002 0.000 0.192 83 E C 1.927 178.591 176.600 0.107 0.000 0.991 83 E CA 1.783 58.227 56.400 0.073 0.000 0.799 83 E CB -0.583 29.145 29.700 0.046 0.000 0.748 83 E HN 0.679 nan 8.360 nan 0.000 0.449 84 E N -0.113 120.154 120.200 0.111 0.000 2.107 84 E HA 0.060 4.411 4.350 0.002 0.000 0.191 84 E C 2.140 178.866 176.600 0.210 0.000 0.982 84 E CA 0.956 57.437 56.400 0.135 0.000 0.809 84 E CB -0.112 29.650 29.700 0.103 0.000 0.756 84 E HN 0.637 nan 8.360 nan 0.000 0.459 85 I N 0.507 121.215 120.570 0.231 0.000 2.286 85 I HA -0.262 3.909 4.170 0.002 0.000 0.248 85 I C 2.332 178.756 176.117 0.510 0.000 1.115 85 I CA 1.075 62.586 61.300 0.351 0.000 1.392 85 I CB -0.184 37.972 38.000 0.260 0.000 1.065 85 I HN 0.018 nan 8.210 nan 0.000 0.418 86 R N 0.603 121.345 120.500 0.404 0.000 2.092 86 R HA -0.137 4.204 4.340 0.002 0.000 0.231 86 R C 2.209 178.679 176.300 0.283 0.000 1.119 86 R CA 1.200 57.504 56.100 0.340 0.000 0.970 86 R CB -0.103 30.244 30.300 0.078 0.000 0.864 86 R HN 0.412 nan 8.270 nan 0.000 0.440 87 E N 0.095 120.428 120.200 0.221 0.000 2.051 87 E HA -0.198 4.153 4.350 0.002 0.000 0.192 87 E C 2.047 178.772 176.600 0.208 0.000 0.991 87 E CA 1.203 57.704 56.400 0.169 0.000 0.799 87 E CB -0.121 29.657 29.700 0.130 0.000 0.748 87 E HN 0.358 nan 8.360 nan 0.000 0.449 88 A N 1.186 124.192 122.820 0.311 0.000 1.883 88 A HA -0.225 4.096 4.320 0.002 0.000 0.217 88 A C 2.014 179.826 177.584 0.379 0.000 1.186 88 A CA 1.372 53.658 52.037 0.416 0.000 0.624 88 A CB -0.956 18.409 19.000 0.608 0.000 0.822 88 A HN 0.350 nan 8.150 nan 0.000 0.444 89 F N 0.580 120.560 119.950 0.049 0.000 2.065 89 F HA -0.269 4.259 4.527 0.001 0.000 0.298 89 F C 2.503 178.221 175.800 -0.136 0.000 1.112 89 F CA 2.255 59.965 58.000 -0.482 0.000 1.212 89 F CB -0.147 38.712 39.000 -0.236 0.000 0.975 89 F HN 0.130 nan 8.300 nan 0.000 0.476 90 R N -0.339 120.184 120.500 0.039 0.000 2.127 90 R HA -0.143 4.198 4.340 0.002 0.000 0.238 90 R C 2.031 178.257 176.300 -0.122 0.000 1.134 90 R CA 1.404 57.473 56.100 -0.052 0.000 0.975 90 R CB -0.649 29.675 30.300 0.040 0.000 0.865 90 R HN 0.275 nan 8.270 nan 0.000 0.447 91 V N 0.314 120.169 119.914 -0.097 0.000 2.358 91 V HA -0.226 3.895 4.120 0.002 0.000 0.246 91 V C 1.836 177.740 176.094 -0.318 0.000 1.047 91 V CA 1.732 63.912 62.300 -0.199 0.000 1.035 91 V CB -0.483 31.213 31.823 -0.212 0.000 0.658 91 V HN 0.149 nan 8.190 nan 0.000 0.452 92 F N 0.416 120.194 119.950 -0.287 0.000 2.084 92 F HA -0.083 4.445 4.527 0.001 0.000 0.296 92 F C 1.622 177.199 175.800 -0.372 0.000 1.111 92 F CA 1.639 59.448 58.000 -0.318 0.000 1.224 92 F CB -0.267 38.495 39.000 -0.395 0.000 0.991 92 F HN 0.143 nan 8.300 nan 0.000 0.471 93 D N 0.667 120.851 120.400 -0.360 0.000 2.671 93 D HA 0.011 4.652 4.640 0.002 0.000 0.228 93 D C 1.089 177.272 176.300 -0.196 0.000 1.102 93 D CA 0.263 54.039 54.000 -0.374 0.000 1.044 93 D CB -0.227 40.148 40.800 -0.708 0.000 1.113 93 D HN 0.126 nan 8.370 nan 0.000 0.480 94 K N 0.297 120.610 120.400 -0.146 0.000 2.209 94 K HA -0.133 4.188 4.320 0.002 0.000 0.204 94 K C 1.067 177.630 176.600 -0.061 0.000 1.048 94 K CA 1.316 57.533 56.287 -0.116 0.000 0.940 94 K CB 0.198 32.618 32.500 -0.133 0.000 0.729 94 K HN 0.387 nan 8.250 nan 0.000 0.451 95 D N -1.072 119.306 120.400 -0.036 0.000 2.340 95 D HA 0.030 4.671 4.640 0.002 0.000 0.217 95 D C 0.903 177.205 176.300 0.002 0.000 1.081 95 D CA 0.483 54.480 54.000 -0.006 0.000 0.842 95 D CB 0.115 40.924 40.800 0.015 0.000 0.934 95 D HN 0.174 nan 8.370 nan 0.000 0.511 96 G N 2.185 110.977 108.800 -0.013 0.000 2.203 96 G HA2 -0.405 3.556 3.960 0.002 0.000 0.263 96 G HA3 -0.405 3.556 3.960 0.002 0.000 0.263 96 G C 0.821 175.743 174.900 0.037 0.000 1.012 96 G CA 0.647 45.751 45.100 0.007 0.000 0.749 96 G HN 0.595 nan 8.290 nan 0.000 0.512 97 N N 0.258 118.994 118.700 0.059 0.000 2.398 97 N HA 0.312 5.053 4.740 0.002 0.000 0.188 97 N C 1.662 177.238 175.510 0.110 0.000 1.122 97 N CA 0.959 54.074 53.050 0.108 0.000 0.866 97 N CB -0.300 38.277 38.487 0.151 0.000 0.970 97 N HN 1.590 nan 8.380 nan 0.000 0.462 98 G N -1.023 107.822 108.800 0.075 0.000 2.176 98 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 98 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 98 G C -0.654 174.126 174.900 -0.199 0.000 0.979 98 G CA 0.397 45.485 45.100 -0.020 0.000 0.641 98 G HN 0.453 nan 8.290 nan 0.000 0.530 99 Y N -0.586 119.834 120.300 0.200 0.000 2.421 99 Y HA 0.629 5.180 4.550 0.001 0.000 0.339 99 Y C 0.486 176.400 175.900 0.023 0.000 0.996 99 Y CA -1.195 56.998 58.100 0.155 0.000 1.046 99 Y CB 1.453 39.972 38.460 0.099 0.000 1.226 99 Y HN 0.086 nan 8.280 nan 0.000 0.445 100 I N 3.581 124.232 120.570 0.136 0.000 2.337 100 I HA 0.239 4.410 4.170 0.002 0.000 0.291 100 I C 0.254 176.425 176.117 0.090 0.000 1.046 100 I CA -0.223 61.087 61.300 0.016 0.000 1.324 100 I CB 0.679 38.621 38.000 -0.095 0.000 1.409 100 I HN 0.628 nan 8.210 nan 0.000 0.494 101 S N 4.757 120.504 115.700 0.079 0.000 2.672 101 S HA 0.529 5.000 4.470 0.002 0.000 0.276 101 S C 1.249 175.892 174.600 0.072 0.000 1.207 101 S CA -0.260 57.983 58.200 0.071 0.000 1.002 101 S CB 1.793 65.029 63.200 0.059 0.000 0.998 101 S HN 0.687 nan 8.310 nan 0.000 0.542 102 A N 1.619 124.475 122.820 0.059 0.000 1.917 102 A HA 0.013 4.334 4.320 0.002 0.000 0.219 102 A C 2.409 180.036 177.584 0.072 0.000 1.182 102 A CA 2.215 54.288 52.037 0.061 0.000 0.633 102 A CB -1.798 17.228 19.000 0.043 0.000 0.819 102 A HN 1.414 nan 8.150 nan 0.000 0.448 103 A N -0.478 122.379 122.820 0.062 0.000 1.908 103 A HA -0.220 4.100 4.320 0.002 0.000 0.218 103 A C 1.946 179.596 177.584 0.110 0.000 1.181 103 A CA 1.859 53.935 52.037 0.066 0.000 0.627 103 A CB -0.563 18.468 19.000 0.051 0.000 0.818 103 A HN 0.664 nan 8.150 nan 0.000 0.445 104 E N -1.034 119.235 120.200 0.114 0.000 2.106 104 E HA -0.131 4.220 4.350 0.002 0.000 0.192 104 E C 1.929 178.646 176.600 0.195 0.000 0.984 104 E CA 0.983 57.464 56.400 0.135 0.000 0.806 104 E CB -0.182 29.563 29.700 0.075 0.000 0.750 104 E HN 0.483 nan 8.360 nan 0.000 0.458 105 L N 1.286 122.636 121.223 0.211 0.000 2.027 105 L HA -0.142 4.199 4.340 0.002 0.000 0.206 105 L C 2.330 179.330 176.870 0.216 0.000 1.074 105 L CA 1.733 56.746 54.840 0.288 0.000 0.745 105 L CB -0.361 41.814 42.059 0.193 0.000 0.898 105 L HN -0.085 nan 8.230 nan 0.000 0.433 106 R N -1.631 118.957 120.500 0.146 0.000 2.117 106 R HA -0.264 4.077 4.340 0.002 0.000 0.243 106 R C 2.411 178.781 176.300 0.117 0.000 1.143 106 R CA 1.955 58.117 56.100 0.104 0.000 0.968 106 R CB -0.472 29.865 30.300 0.062 0.000 0.863 106 R HN 0.646 nan 8.270 nan 0.000 0.444 107 H N -0.868 118.214 119.070 0.020 0.000 2.293 107 H HA -0.105 4.452 4.556 0.001 0.000 0.300 107 H C 1.926 177.226 175.328 -0.047 0.000 1.082 107 H CA 1.786 57.825 56.048 -0.015 0.000 1.308 107 H CB 0.201 29.948 29.762 -0.025 0.000 1.375 107 H HN 0.051 nan 8.280 nan 0.000 0.495 108 V N 1.156 121.122 119.914 0.088 0.000 2.358 108 V HA -0.298 3.823 4.120 0.002 0.000 0.246 108 V C 2.651 178.742 176.094 -0.004 0.000 1.047 108 V CA 1.722 63.961 62.300 -0.102 0.000 1.035 108 V CB -0.529 31.020 31.823 -0.457 0.000 0.658 108 V HN 0.562 nan 8.190 nan 0.000 0.452 109 M N 1.336 120.980 119.600 0.074 0.000 2.082 109 M HA -0.207 4.274 4.480 0.002 0.000 0.258 109 M C 2.425 178.750 176.300 0.041 0.000 1.069 109 M CA 2.991 58.336 55.300 0.075 0.000 1.102 109 M CB -0.930 31.727 32.600 0.095 0.000 1.336 109 M HN 0.639 nan 8.290 nan 0.000 0.404 110 T N -2.107 112.472 114.554 0.041 0.000 2.942 110 T HA -0.073 4.278 4.350 0.002 0.000 0.265 110 T C 1.525 176.235 174.700 0.016 0.000 1.062 110 T CA 1.613 63.724 62.100 0.019 0.000 1.139 110 T CB -0.845 68.022 68.868 -0.000 0.000 0.883 110 T HN 0.588 nan 8.240 nan 0.000 0.468 111 N N 1.084 119.805 118.700 0.035 0.000 2.149 111 N HA 0.028 4.769 4.740 0.002 0.000 0.188 111 N C 1.640 177.142 175.510 -0.014 0.000 1.019 111 N CA 1.186 54.247 53.050 0.018 0.000 0.857 111 N CB -0.357 38.141 38.487 0.018 0.000 0.997 111 N HN 0.363 nan 8.380 nan 0.000 0.426 112 L N -0.041 121.169 121.223 -0.021 0.000 2.551 112 L HA 0.070 4.411 4.340 0.002 0.000 0.228 112 L C 1.201 178.056 176.870 -0.026 0.000 1.153 112 L CA 0.166 54.986 54.840 -0.034 0.000 0.851 112 L CB -0.307 41.733 42.059 -0.032 0.000 0.959 112 L HN 0.269 nan 8.230 nan 0.000 0.451 113 G N -0.208 108.583 108.800 -0.014 0.000 2.160 113 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 113 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 113 G C 0.796 175.692 174.900 -0.006 0.000 1.022 113 G CA 0.261 45.354 45.100 -0.012 0.000 0.741 113 G HN 0.295 nan 8.290 nan 0.000 0.508 114 E N 0.345 120.546 120.200 0.002 0.000 2.152 114 E HA 0.005 4.356 4.350 0.002 0.000 0.192 114 E C 1.682 178.289 176.600 0.010 0.000 0.983 114 E CA 1.050 57.455 56.400 0.009 0.000 0.818 114 E CB -0.203 29.511 29.700 0.024 0.000 0.758 114 E HN 0.761 nan 8.360 nan 0.000 0.467 115 K N -0.041 120.364 120.400 0.010 0.000 3.160 115 K HA -0.190 4.131 4.320 0.002 0.000 0.280 115 K C -0.147 176.460 176.600 0.012 0.000 1.154 115 K CA 0.140 56.432 56.287 0.008 0.000 0.822 115 K CB -2.064 30.437 32.500 0.003 0.000 1.239 115 K HN 0.134 nan 8.250 nan 0.000 0.489 116 L N 0.884 122.119 121.223 0.020 0.000 2.461 116 L HA 0.052 4.393 4.340 0.002 0.000 0.272 116 L C 1.391 178.272 176.870 0.018 0.000 1.197 116 L CA 0.303 55.156 54.840 0.022 0.000 0.836 116 L CB 0.593 42.671 42.059 0.032 0.000 1.105 116 L HN 0.064 nan 8.230 nan 0.000 0.477 117 T N 0.131 114.694 114.554 0.016 0.000 2.860 117 T HA -0.015 4.336 4.350 0.002 0.000 0.299 117 T C 0.960 175.670 174.700 0.016 0.000 1.045 117 T CA -0.576 61.532 62.100 0.013 0.000 1.071 117 T CB 0.633 69.506 68.868 0.010 0.000 0.985 117 T HN 0.615 nan 8.240 nan 0.000 0.537 118 D N 2.116 122.524 120.400 0.014 0.000 2.149 118 D HA -0.091 4.550 4.640 0.002 0.000 0.198 118 D C 1.945 178.255 176.300 0.017 0.000 0.990 118 D CA 1.475 55.484 54.000 0.016 0.000 0.839 118 D CB 0.049 40.856 40.800 0.011 0.000 0.948 118 D HN 0.645 nan 8.370 nan 0.000 0.460 119 E N 0.757 120.966 120.200 0.013 0.000 2.110 119 E HA -0.139 4.212 4.350 0.002 0.000 0.193 119 E C 2.006 178.616 176.600 0.016 0.000 0.988 119 E CA 0.834 57.242 56.400 0.013 0.000 0.804 119 E CB -0.117 29.589 29.700 0.010 0.000 0.745 119 E HN 0.402 nan 8.360 nan 0.000 0.458 120 E N 0.120 120.330 120.200 0.017 0.000 2.106 120 E HA -0.127 4.224 4.350 0.002 0.000 0.192 120 E C 2.058 178.675 176.600 0.028 0.000 0.984 120 E CA 0.915 57.327 56.400 0.020 0.000 0.806 120 E CB 0.057 29.769 29.700 0.020 0.000 0.750 120 E HN 0.048 nan 8.360 nan 0.000 0.458 121 V N 1.999 121.932 119.914 0.033 0.000 2.233 121 V HA -0.294 3.827 4.120 0.002 0.000 0.247 121 V C 1.725 177.841 176.094 0.037 0.000 1.050 121 V CA 2.098 64.424 62.300 0.043 0.000 1.010 121 V CB -0.498 31.354 31.823 0.047 0.000 0.637 121 V HN 0.233 nan 8.190 nan 0.000 0.444 122 D N -0.193 120.224 120.400 0.029 0.000 2.133 122 D HA -0.204 4.436 4.640 0.002 0.000 0.195 122 D C 2.207 178.520 176.300 0.021 0.000 0.997 122 D CA 1.537 55.552 54.000 0.024 0.000 0.840 122 D CB -0.240 40.571 40.800 0.018 0.000 0.947 122 D HN 0.594 nan 8.370 nan 0.000 0.452 123 E N -0.209 120.002 120.200 0.019 0.000 2.110 123 E HA -0.126 4.225 4.350 0.002 0.000 0.193 123 E C 2.248 178.858 176.600 0.016 0.000 0.988 123 E CA 0.667 57.076 56.400 0.015 0.000 0.804 123 E CB -0.055 29.652 29.700 0.013 0.000 0.745 123 E HN 0.295 nan 8.360 nan 0.000 0.458 124 M N 0.233 119.846 119.600 0.022 0.000 2.086 124 M HA -0.178 4.303 4.480 0.002 0.000 0.261 124 M C 2.177 178.490 176.300 0.021 0.000 1.067 124 M CA 1.090 56.404 55.300 0.022 0.000 1.116 124 M CB -0.157 32.464 32.600 0.034 0.000 1.348 124 M HN 0.153 nan 8.290 nan 0.000 0.407 125 I N -0.118 120.470 120.570 0.029 0.000 2.142 125 I HA -0.298 3.873 4.170 0.002 0.000 0.240 125 I C 2.439 178.573 176.117 0.028 0.000 1.078 125 I CA 1.588 62.908 61.300 0.034 0.000 1.343 125 I CB -1.296 36.727 38.000 0.039 0.000 1.046 125 I HN 0.350 nan 8.210 nan 0.000 0.405 126 R N 1.049 121.562 120.500 0.022 0.000 2.113 126 R HA -0.258 4.083 4.340 0.002 0.000 0.244 126 R C 2.300 178.608 176.300 0.013 0.000 1.142 126 R CA 2.240 58.350 56.100 0.017 0.000 0.953 126 R CB -0.343 29.964 30.300 0.013 0.000 0.860 126 R HN 0.443 nan 8.270 nan 0.000 0.438 127 E N -0.862 119.343 120.200 0.009 0.000 2.153 127 E HA -0.179 4.172 4.350 0.002 0.000 0.194 127 E C 1.477 178.076 176.600 -0.001 0.000 0.988 127 E CA 1.240 57.641 56.400 0.001 0.000 0.811 127 E CB -0.051 29.647 29.700 -0.003 0.000 0.746 127 E HN 0.531 nan 8.360 nan 0.000 0.466 128 A N 0.514 123.337 122.820 0.005 0.000 2.095 128 A HA -0.024 4.297 4.320 0.002 0.000 0.212 128 A C 0.977 178.576 177.584 0.026 0.000 1.162 128 A CA 0.320 52.361 52.037 0.007 0.000 0.753 128 A CB 0.117 19.125 19.000 0.013 0.000 0.840 128 A HN 0.181 nan 8.150 nan 0.000 0.468 129 D N 0.563 120.983 120.400 0.033 0.000 2.489 129 D HA 0.231 4.872 4.640 0.002 0.000 0.237 129 D C 0.937 177.258 176.300 0.034 0.000 1.212 129 D CA -0.028 53.998 54.000 0.045 0.000 1.058 129 D CB -0.359 40.466 40.800 0.041 0.000 1.098 129 D HN 0.397 nan 8.370 nan 0.000 0.509 130 I N 1.444 122.035 120.570 0.035 0.000 2.179 130 I HA -0.239 3.932 4.170 0.002 0.000 0.242 130 I C 1.875 178.010 176.117 0.030 0.000 1.088 130 I CA 1.132 62.448 61.300 0.026 0.000 1.357 130 I CB -0.039 37.973 38.000 0.021 0.000 1.051 130 I HN 0.323 nan 8.210 nan 0.000 0.409 131 D N 0.407 120.833 120.400 0.044 0.000 2.355 131 D HA 0.034 4.675 4.640 0.002 0.000 0.218 131 D C 1.540 177.858 176.300 0.029 0.000 1.004 131 D CA 0.809 54.834 54.000 0.040 0.000 0.880 131 D CB -0.108 40.728 40.800 0.059 0.000 0.911 131 D HN 0.368 nan 8.370 nan 0.000 0.528 132 G N 1.523 110.340 108.800 0.027 0.000 2.132 132 G HA2 -0.266 3.695 3.960 0.002 0.000 0.228 132 G HA3 -0.266 3.695 3.960 0.002 0.000 0.228 132 G C 0.385 175.288 174.900 0.004 0.000 1.000 132 G CA 0.379 45.488 45.100 0.015 0.000 0.693 132 G HN 0.532 nan 8.290 nan 0.000 0.515 133 D N -0.174 120.226 120.400 -0.000 0.000 2.328 133 D HA 0.365 5.006 4.640 0.002 0.000 0.226 133 D C 1.778 178.057 176.300 -0.036 0.000 1.066 133 D CA 0.397 54.375 54.000 -0.038 0.000 0.861 133 D CB -0.590 40.155 40.800 -0.092 0.000 0.912 133 D HN 1.555 nan 8.370 nan 0.000 0.521 134 G N -0.244 108.554 108.800 -0.004 0.000 2.153 134 G HA2 -0.300 3.661 3.960 0.002 0.000 0.252 134 G HA3 -0.300 3.661 3.960 0.002 0.000 0.252 134 G C 0.012 174.926 174.900 0.023 0.000 0.994 134 G CA 0.502 45.605 45.100 0.006 0.000 0.698 134 G HN 0.533 nan 8.290 nan 0.000 0.521 135 Q N -1.965 117.862 119.800 0.045 0.000 2.565 135 Q HA 0.626 4.967 4.340 0.002 0.000 0.294 135 Q C -1.032 175.071 176.000 0.171 0.000 1.005 135 Q CA -1.011 54.851 55.803 0.099 0.000 0.771 135 Q CB 2.678 31.473 28.738 0.095 0.000 1.486 135 Q HN 0.248 nan 8.270 nan 0.000 0.422 136 V N 2.852 122.896 119.914 0.216 0.000 2.334 136 V HA 0.263 4.384 4.120 0.002 0.000 0.281 136 V C -0.271 176.029 176.094 0.343 0.000 1.016 136 V CA -0.807 61.633 62.300 0.234 0.000 0.832 136 V CB 0.717 32.647 31.823 0.177 0.000 0.999 136 V HN 0.749 nan 8.190 nan 0.000 0.439 137 N N 3.527 122.409 118.700 0.304 0.000 2.405 137 N HA 0.103 4.844 4.740 0.002 0.000 0.269 137 N C 0.946 176.507 175.510 0.085 0.000 1.249 137 N CA -0.491 52.656 53.050 0.161 0.000 0.974 137 N CB 0.480 38.988 38.487 0.035 0.000 1.204 137 N HN 0.496 nan 8.380 nan 0.000 0.565 138 Y N -0.378 119.689 120.300 -0.387 0.000 2.145 138 Y HA -0.125 4.426 4.550 0.002 0.000 0.286 138 Y C 1.853 177.617 175.900 -0.226 0.000 1.145 138 Y CA 1.774 59.423 58.100 -0.751 0.000 1.148 138 Y CB 0.056 37.942 38.460 -0.957 0.000 0.981 138 Y HN 0.488 nan 8.280 nan 0.000 0.507 139 E N 0.684 120.770 120.200 -0.191 0.000 2.077 139 E HA -0.213 4.138 4.350 0.002 0.000 0.193 139 E C 1.974 178.492 176.600 -0.137 0.000 0.989 139 E CA 1.689 57.984 56.400 -0.175 0.000 0.800 139 E CB -0.273 29.404 29.700 -0.039 0.000 0.746 139 E HN 0.702 nan 8.360 nan 0.000 0.452 140 E N -0.014 120.160 120.200 -0.043 0.000 2.077 140 E HA -0.162 4.189 4.350 0.002 0.000 0.193 140 E C 1.932 178.528 176.600 -0.007 0.000 0.989 140 E CA 0.776 57.176 56.400 -0.001 0.000 0.800 140 E CB -0.302 29.438 29.700 0.066 0.000 0.746 140 E HN 0.182 nan 8.360 nan 0.000 0.452 141 F N 1.183 121.048 119.950 -0.141 0.000 2.095 141 F HA -0.275 4.253 4.527 0.003 0.000 0.298 141 F C 2.174 177.838 175.800 -0.227 0.000 1.104 141 F CA 1.194 59.108 58.000 -0.144 0.000 1.232 141 F CB -0.109 38.888 39.000 -0.005 0.000 0.987 141 F HN -0.181 nan 8.300 nan 0.000 0.475 142 V N 0.358 120.080 119.914 -0.319 0.000 2.287 142 V HA -0.354 3.767 4.120 0.002 0.000 0.248 142 V C 2.389 178.330 176.094 -0.255 0.000 1.053 142 V CA 2.008 64.094 62.300 -0.357 0.000 1.027 142 V CB -0.828 30.752 31.823 -0.406 0.000 0.646 142 V HN 0.366 nan 8.190 nan 0.000 0.447 143 Q N -1.129 118.554 119.800 -0.195 0.000 2.124 143 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 143 Q C 2.125 178.035 176.000 -0.151 0.000 0.977 143 Q CA 1.351 57.073 55.803 -0.136 0.000 0.850 143 Q CB -0.537 28.146 28.738 -0.091 0.000 0.901 143 Q HN 0.464 nan 8.270 nan 0.000 0.429 144 M N -0.675 118.803 119.600 -0.203 0.000 2.254 144 M HA 0.015 4.496 4.480 0.002 0.000 0.265 144 M C 1.443 177.580 176.300 -0.272 0.000 1.066 144 M CA 0.919 56.084 55.300 -0.225 0.000 1.123 144 M CB -0.529 31.913 32.600 -0.264 0.000 1.388 144 M HN 0.164 nan 8.290 nan 0.000 0.425 145 M N -0.278 119.098 119.600 -0.373 0.000 2.686 145 M HA 0.049 4.530 4.480 0.002 0.000 0.246 145 M C 0.815 177.022 176.300 -0.156 0.000 1.096 145 M CA 0.456 55.566 55.300 -0.315 0.000 1.076 145 M CB -1.292 31.078 32.600 -0.383 0.000 1.504 145 M HN 0.306 nan 8.290 nan 0.000 0.524 146 T N 0.000 114.474 114.554 -0.133 0.000 3.816 146 T HA 0.000 4.351 4.350 0.002 0.000 0.228 146 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 146 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658