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 3cim_1_B DATA FIRST_RESID 4 DATA SEQUENCE AVGMIETRGF PAVVEAADSM VKAARVTLVG YEKIGSGRVT VIVRGDVSEV DATA SEQUENCE QASVSAGIEA ANRVNGGEVL STHIIARPHE NLEYVLPILE HHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.543 177.584 -0.068 0.000 1.274 4 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 4 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 5 V N -0.982 118.894 119.914 -0.063 0.000 2.680 5 V HA 1.002 5.122 4.120 -0.001 0.000 0.309 5 V C 0.216 176.280 176.094 -0.050 0.000 1.052 5 V CA 0.042 62.311 62.300 -0.051 0.000 0.908 5 V CB 1.439 33.239 31.823 -0.038 0.000 1.001 5 V HN 2.048 nan 8.190 nan 0.000 0.431 6 G N 3.640 112.420 108.800 -0.032 0.000 2.495 6 G HA2 0.742 4.702 3.960 -0.001 0.000 0.318 6 G HA3 0.742 4.702 3.960 -0.001 0.000 0.318 6 G C -1.109 173.793 174.900 0.004 0.000 1.257 6 G CA -0.936 44.147 45.100 -0.027 0.000 0.962 6 G HN 0.744 nan 8.290 nan 0.000 0.483 7 M N 1.758 121.371 119.600 0.022 0.000 2.327 7 M HA 0.486 4.966 4.480 -0.001 0.000 0.298 7 M C -1.071 175.257 176.300 0.047 0.000 1.065 7 M CA -0.428 54.899 55.300 0.045 0.000 0.916 7 M CB 2.896 35.536 32.600 0.067 0.000 1.630 7 M HN 0.248 nan 8.290 nan 0.000 0.442 8 I N 1.782 122.377 120.570 0.043 0.000 2.466 8 I HA 0.369 4.539 4.170 -0.001 0.000 0.289 8 I C -0.594 175.551 176.117 0.047 0.000 1.026 8 I CA -0.498 60.825 61.300 0.038 0.000 1.078 8 I CB 2.055 40.068 38.000 0.022 0.000 1.249 8 I HN 0.687 nan 8.210 nan 0.000 0.429 9 E N 5.444 125.670 120.200 0.044 0.000 2.151 9 E HA 0.494 4.844 4.350 -0.001 0.000 0.275 9 E C -0.875 175.749 176.600 0.041 0.000 0.936 9 E CA -0.454 55.974 56.400 0.048 0.000 0.777 9 E CB 1.548 31.271 29.700 0.039 0.000 1.108 9 E HN 0.687 nan 8.360 nan 0.000 0.401 10 T N 1.448 116.032 114.554 0.051 0.000 2.942 10 T HA 0.504 4.854 4.350 -0.001 0.000 0.289 10 T C -0.260 174.473 174.700 0.054 0.000 1.044 10 T CA -1.083 61.042 62.100 0.042 0.000 1.023 10 T CB 1.493 70.380 68.868 0.031 0.000 1.123 10 T HN 0.399 nan 8.240 nan 0.000 0.512 11 R N 0.385 120.912 120.500 0.045 0.000 2.198 11 R HA 0.594 4.934 4.340 -0.001 0.000 0.339 11 R C 0.269 176.606 176.300 0.062 0.000 1.020 11 R CA 0.918 57.049 56.100 0.052 0.000 0.864 11 R CB 0.007 30.329 30.300 0.037 0.000 1.105 11 R HN 1.396 nan 8.270 nan 0.000 0.463 12 G N 3.490 112.347 108.800 0.095 0.000 2.885 12 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.685 12 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.685 12 G C -0.461 174.536 174.900 0.160 0.000 1.216 12 G CA -0.353 44.817 45.100 0.117 0.000 0.790 12 G HN 0.519 nan 8.290 nan 0.000 0.631 13 F N 3.545 123.521 119.950 0.044 0.000 2.149 13 F HA 0.185 4.712 4.527 -0.000 0.000 0.294 13 F C 0.264 176.068 175.800 0.007 0.000 1.095 13 F CA 1.954 59.980 58.000 0.042 0.000 1.276 13 F CB -0.562 38.466 39.000 0.045 0.000 1.023 13 F HN 0.384 nan 8.300 nan 0.000 0.480 14 P HA -0.206 nan 4.420 nan 0.000 0.216 14 P C 1.504 178.702 177.300 -0.170 0.000 1.153 14 P CA 2.460 65.478 63.100 -0.136 0.000 0.858 14 P CB -0.346 31.349 31.700 -0.008 0.000 0.789 15 A N -0.854 121.910 122.820 -0.095 0.000 1.930 15 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 15 A C 2.418 179.933 177.584 -0.114 0.000 1.175 15 A CA 1.546 53.536 52.037 -0.078 0.000 0.627 15 A CB -1.631 17.352 19.000 -0.028 0.000 0.815 15 A HN 0.114 nan 8.150 nan 0.000 0.443 16 V N -0.237 119.587 119.914 -0.150 0.000 2.515 16 V HA -0.177 3.943 4.120 -0.001 0.000 0.250 16 V C 2.501 178.438 176.094 -0.261 0.000 1.058 16 V CA 1.989 64.199 62.300 -0.151 0.000 1.064 16 V CB -0.204 31.585 31.823 -0.058 0.000 0.675 16 V HN 0.370 nan 8.190 nan 0.000 0.461 17 V N -0.026 119.623 119.914 -0.442 0.000 2.358 17 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 17 V C 2.508 178.466 176.094 -0.226 0.000 1.047 17 V CA 2.183 64.234 62.300 -0.415 0.000 1.035 17 V CB -0.703 30.790 31.823 -0.550 0.000 0.658 17 V HN 0.637 nan 8.190 nan 0.000 0.452 18 E N 1.093 121.185 120.200 -0.180 0.000 2.077 18 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 18 E C 2.121 178.669 176.600 -0.086 0.000 0.989 18 E CA 1.732 58.066 56.400 -0.111 0.000 0.800 18 E CB -0.568 29.081 29.700 -0.085 0.000 0.746 18 E HN 0.481 nan 8.360 nan 0.000 0.452 19 A N 0.988 123.757 122.820 -0.084 0.000 1.883 19 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 19 A C 2.499 180.050 177.584 -0.055 0.000 1.186 19 A CA 2.592 54.596 52.037 -0.055 0.000 0.624 19 A CB -1.237 17.740 19.000 -0.040 0.000 0.822 19 A HN 0.413 nan 8.150 nan 0.000 0.444 20 A N -0.322 122.452 122.820 -0.077 0.000 1.877 20 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 20 A C 1.866 179.414 177.584 -0.060 0.000 1.186 20 A CA 2.246 54.244 52.037 -0.066 0.000 0.620 20 A CB -0.805 18.137 19.000 -0.097 0.000 0.822 20 A HN 0.562 nan 8.150 nan 0.000 0.443 21 D N -0.141 120.215 120.400 -0.075 0.000 2.097 21 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 21 D C 2.336 178.611 176.300 -0.042 0.000 0.989 21 D CA 2.160 56.125 54.000 -0.059 0.000 0.827 21 D CB -0.044 40.717 40.800 -0.066 0.000 0.966 21 D HN 0.493 nan 8.370 nan 0.000 0.456 22 S N -0.705 114.970 115.700 -0.042 0.000 2.383 22 S HA -0.183 4.287 4.470 -0.001 0.000 0.227 22 S C 2.164 176.750 174.600 -0.024 0.000 1.026 22 S CA 0.894 59.076 58.200 -0.031 0.000 0.981 22 S CB -0.510 62.672 63.200 -0.029 0.000 0.818 22 S HN 0.270 nan 8.310 nan 0.000 0.472 23 M N 1.954 121.539 119.600 -0.025 0.000 2.065 23 M HA -0.075 4.405 4.480 -0.001 0.000 0.259 23 M C 2.425 178.716 176.300 -0.015 0.000 1.069 23 M CA 1.964 57.253 55.300 -0.018 0.000 1.110 23 M CB -0.874 31.716 32.600 -0.015 0.000 1.328 23 M HN 0.438 nan 8.290 nan 0.000 0.405 24 V N -2.268 117.635 119.914 -0.017 0.000 2.809 24 V HA -0.118 4.001 4.120 -0.001 0.000 0.256 24 V C 1.764 177.851 176.094 -0.012 0.000 1.080 24 V CA 1.467 63.760 62.300 -0.012 0.000 1.102 24 V CB -0.899 30.916 31.823 -0.013 0.000 0.705 24 V HN 0.403 nan 8.190 nan 0.000 0.475 25 K N 0.674 121.065 120.400 -0.015 0.000 2.314 25 K HA 0.366 4.685 4.320 -0.001 0.000 0.198 25 K C 2.196 178.789 176.600 -0.011 0.000 1.045 25 K CA 0.936 57.215 56.287 -0.014 0.000 0.988 25 K CB -0.010 32.479 32.500 -0.017 0.000 0.783 25 K HN 0.557 nan 8.250 nan 0.000 0.484 26 A N 1.024 123.837 122.820 -0.012 0.000 2.021 26 A HA 0.324 4.643 4.320 -0.001 0.000 0.216 26 A C 0.850 178.428 177.584 -0.009 0.000 1.163 26 A CA 0.937 52.968 52.037 -0.011 0.000 0.676 26 A CB 0.173 19.166 19.000 -0.012 0.000 0.818 26 A HN 0.246 nan 8.150 nan 0.000 0.453 27 A N -1.405 121.410 122.820 -0.008 0.000 2.515 27 A HA 0.658 4.978 4.320 -0.001 0.000 0.299 27 A C -0.401 177.181 177.584 -0.004 0.000 1.179 27 A CA -0.624 51.409 52.037 -0.006 0.000 0.656 27 A CB 0.295 19.290 19.000 -0.008 0.000 1.306 27 A HN 0.161 nan 8.150 nan 0.000 0.459 28 R N 0.545 121.044 120.500 -0.002 0.000 2.891 28 R HA 0.457 4.797 4.340 -0.001 0.000 0.248 28 R C -0.730 175.572 176.300 0.003 0.000 1.439 28 R CA 0.198 56.300 56.100 0.002 0.000 1.288 28 R CB -0.572 29.730 30.300 0.004 0.000 1.212 28 R HN 0.995 nan 8.270 nan 0.000 0.605 29 V N -0.771 119.145 119.914 0.004 0.000 3.007 29 V HA 0.612 4.732 4.120 -0.001 0.000 0.311 29 V C -0.485 175.618 176.094 0.015 0.000 1.120 29 V CA -0.792 61.511 62.300 0.005 0.000 0.980 29 V CB 2.269 34.090 31.823 -0.003 0.000 1.033 29 V HN 0.291 nan 8.190 nan 0.000 0.429 30 T N 4.319 118.888 114.554 0.025 0.000 2.794 30 T HA 0.590 4.940 4.350 -0.001 0.000 0.280 30 T C -0.508 174.217 174.700 0.041 0.000 0.987 30 T CA -0.202 61.924 62.100 0.043 0.000 0.993 30 T CB 1.253 70.170 68.868 0.081 0.000 0.939 30 T HN 0.914 nan 8.240 nan 0.000 0.449 31 L N 5.652 126.896 121.223 0.035 0.000 2.361 31 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 31 L C 0.837 177.756 176.870 0.081 0.000 1.113 31 L CA 0.366 55.230 54.840 0.039 0.000 0.849 31 L CB 0.461 42.525 42.059 0.008 0.000 1.155 31 L HN 0.579 nan 8.230 nan 0.000 0.452 32 V N 1.850 121.832 119.914 0.114 0.000 3.548 32 V HA 0.706 4.825 4.120 -0.001 0.000 0.279 32 V C 0.557 176.802 176.094 0.252 0.000 1.446 32 V CA 0.457 62.866 62.300 0.182 0.000 1.023 32 V CB -0.096 31.800 31.823 0.121 0.000 0.820 32 V HN 0.831 nan 8.190 nan 0.000 0.438 33 G N -0.515 108.417 108.800 0.220 0.000 2.718 33 G HA2 0.565 4.524 3.960 -0.001 0.000 0.295 33 G HA3 0.565 4.524 3.960 -0.001 0.000 0.295 33 G C -2.422 172.646 174.900 0.280 0.000 1.421 33 G CA -0.682 44.562 45.100 0.240 0.000 0.902 33 G HN 0.383 nan 8.290 nan 0.000 0.501 34 Y N 0.967 121.348 120.300 0.134 0.000 2.332 34 Y HA 0.699 5.249 4.550 -0.000 0.000 0.325 34 Y C -1.178 174.781 175.900 0.099 0.000 1.054 34 Y CA -1.479 56.689 58.100 0.113 0.000 1.119 34 Y CB 2.319 40.861 38.460 0.135 0.000 1.168 34 Y HN 0.636 nan 8.280 nan 0.000 0.439 35 E N 4.481 124.559 120.200 -0.203 0.000 2.234 35 E HA 0.507 4.856 4.350 -0.001 0.000 0.266 35 E C -1.791 174.624 176.600 -0.309 0.000 0.877 35 E CA -0.695 55.554 56.400 -0.251 0.000 0.758 35 E CB 1.298 30.949 29.700 -0.081 0.000 1.170 35 E HN 0.585 nan 8.360 nan 0.000 0.415 36 K N 4.406 124.619 120.400 -0.312 0.000 2.244 36 K HA 0.459 4.779 4.320 -0.001 0.000 0.260 36 K C 0.269 176.809 176.600 -0.100 0.000 0.951 36 K CA -0.365 55.805 56.287 -0.195 0.000 0.826 36 K CB 1.382 33.756 32.500 -0.211 0.000 1.108 36 K HN 0.641 nan 8.250 nan 0.000 0.433 37 I N -1.465 119.072 120.570 -0.054 0.000 4.225 37 I HA 0.392 4.562 4.170 -0.001 0.000 0.327 37 I C 0.407 176.512 176.117 -0.021 0.000 1.422 37 I CA -0.469 60.810 61.300 -0.035 0.000 1.150 37 I CB 0.725 38.708 38.000 -0.027 0.000 1.192 37 I HN 0.738 nan 8.210 nan 0.000 0.440 38 G N 1.244 110.035 108.800 -0.015 0.000 2.710 38 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.668 38 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.668 38 G C 0.213 175.115 174.900 0.004 0.000 1.320 38 G CA 0.011 45.108 45.100 -0.006 0.000 0.860 38 G HN 1.021 nan 8.290 nan 0.000 0.538 39 S N -1.687 114.017 115.700 0.006 0.000 3.476 39 S HA 0.128 4.598 4.470 -0.001 0.000 0.309 39 S C 2.703 177.316 174.600 0.021 0.000 1.222 39 S CA 2.032 60.239 58.200 0.011 0.000 0.922 39 S CB -1.335 61.869 63.200 0.007 0.000 1.023 39 S HN 3.134 nan 8.310 nan 0.000 0.591 40 G N -0.057 108.760 108.800 0.028 0.000 2.155 40 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.257 40 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.257 40 G C -0.171 174.766 174.900 0.061 0.000 0.983 40 G CA 0.577 45.706 45.100 0.048 0.000 0.676 40 G HN 0.854 nan 8.290 nan 0.000 0.528 41 R N -0.062 120.466 120.500 0.045 0.000 2.221 41 R HA 0.553 4.893 4.340 -0.001 0.000 0.327 41 R C 0.145 176.480 176.300 0.058 0.000 1.033 41 R CA -0.005 56.123 56.100 0.047 0.000 0.887 41 R CB 1.728 32.043 30.300 0.025 0.000 1.057 41 R HN 0.538 nan 8.270 nan 0.000 0.455 42 V N -0.719 119.253 119.914 0.096 0.000 2.789 42 V HA 0.635 4.755 4.120 -0.001 0.000 0.311 42 V C -0.373 175.803 176.094 0.137 0.000 1.073 42 V CA -0.783 61.600 62.300 0.139 0.000 0.921 42 V CB 2.237 34.259 31.823 0.332 0.000 1.009 42 V HN 0.637 nan 8.190 nan 0.000 0.426 43 T N 3.229 117.861 114.554 0.130 0.000 2.861 43 T HA 0.725 5.074 4.350 -0.001 0.000 0.287 43 T C -0.306 174.508 174.700 0.190 0.000 1.003 43 T CA -0.500 61.672 62.100 0.120 0.000 0.977 43 T CB 1.697 70.605 68.868 0.066 0.000 0.996 43 T HN 1.287 nan 8.240 nan 0.000 0.448 44 V N 0.875 120.876 119.914 0.145 0.000 2.667 44 V HA 0.851 4.971 4.120 -0.001 0.000 0.308 44 V C -0.850 175.298 176.094 0.089 0.000 1.048 44 V CA -1.033 61.350 62.300 0.139 0.000 0.928 44 V CB 1.170 33.039 31.823 0.077 0.000 1.004 44 V HN 0.767 nan 8.190 nan 0.000 0.444 45 I N 4.278 124.902 120.570 0.090 0.000 2.498 45 I HA 0.709 4.879 4.170 -0.001 0.000 0.290 45 I C -0.101 176.045 176.117 0.048 0.000 1.032 45 I CA -0.656 60.680 61.300 0.061 0.000 1.073 45 I CB 2.062 40.099 38.000 0.062 0.000 1.251 45 I HN 0.789 nan 8.210 nan 0.000 0.426 46 V N 2.819 122.747 119.914 0.023 0.000 2.919 46 V HA 0.835 4.955 4.120 -0.001 0.000 0.316 46 V C -0.593 175.494 176.094 -0.011 0.000 1.077 46 V CA -0.845 61.462 62.300 0.011 0.000 0.977 46 V CB 2.095 33.921 31.823 0.004 0.000 1.039 46 V HN 0.715 nan 8.190 nan 0.000 0.441 47 R N 0.541 121.029 120.500 -0.020 0.000 2.621 47 R HA 0.914 5.254 4.340 -0.001 0.000 0.292 47 R C -0.086 176.189 176.300 -0.041 0.000 0.969 47 R CA 0.530 56.595 56.100 -0.058 0.000 0.887 47 R CB 1.784 32.014 30.300 -0.115 0.000 1.180 47 R HN 1.577 nan 8.270 nan 0.000 0.450 48 G N 1.093 109.864 108.800 -0.049 0.000 2.342 48 G HA2 0.156 4.115 3.960 -0.001 0.000 0.297 48 G HA3 0.156 4.115 3.960 -0.001 0.000 0.297 48 G C -1.609 173.271 174.900 -0.033 0.000 1.313 48 G CA -0.891 44.192 45.100 -0.030 0.000 0.830 48 G HN 0.468 nan 8.290 nan 0.000 0.506 49 D N -0.260 120.127 120.400 -0.021 0.000 2.449 49 D HA 0.165 4.805 4.640 -0.001 0.000 0.236 49 D C 1.660 177.944 176.300 -0.026 0.000 1.149 49 D CA 0.003 53.990 54.000 -0.021 0.000 0.878 49 D CB 1.956 42.748 40.800 -0.013 0.000 1.198 49 D HN 0.251 nan 8.370 nan 0.000 0.446 50 V N 2.721 122.618 119.914 -0.029 0.000 2.332 50 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 50 V C 2.111 178.188 176.094 -0.029 0.000 1.055 50 V CA 2.789 65.069 62.300 -0.033 0.000 1.038 50 V CB -0.397 31.405 31.823 -0.036 0.000 0.651 50 V HN 0.716 nan 8.190 nan 0.000 0.450 51 S N -0.882 114.804 115.700 -0.022 0.000 2.382 51 S HA -0.190 4.279 4.470 -0.001 0.000 0.228 51 S C 1.830 176.419 174.600 -0.017 0.000 1.027 51 S CA 1.320 59.508 58.200 -0.018 0.000 0.991 51 S CB -0.530 62.661 63.200 -0.014 0.000 0.823 51 S HN 0.701 nan 8.310 nan 0.000 0.469 52 E N 1.347 121.537 120.200 -0.016 0.000 2.077 52 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 52 E C 2.407 178.997 176.600 -0.017 0.000 0.989 52 E CA 1.108 57.499 56.400 -0.014 0.000 0.800 52 E CB -0.789 28.905 29.700 -0.011 0.000 0.746 52 E HN 0.475 nan 8.360 nan 0.000 0.452 53 V N 1.740 121.640 119.914 -0.023 0.000 2.343 53 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 53 V C 2.461 178.538 176.094 -0.028 0.000 1.051 53 V CA 1.894 64.177 62.300 -0.027 0.000 1.036 53 V CB -0.588 31.212 31.823 -0.038 0.000 0.654 53 V HN 0.260 nan 8.190 nan 0.000 0.451 54 Q N -0.101 119.682 119.800 -0.029 0.000 2.061 54 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 54 Q C 2.446 178.434 176.000 -0.019 0.000 0.984 54 Q CA 1.964 57.751 55.803 -0.027 0.000 0.846 54 Q CB -0.495 28.227 28.738 -0.026 0.000 0.902 54 Q HN 0.676 nan 8.270 nan 0.000 0.421 55 A N 1.083 123.893 122.820 -0.016 0.000 1.908 55 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 55 A C 2.287 179.863 177.584 -0.013 0.000 1.181 55 A CA 2.018 54.047 52.037 -0.013 0.000 0.627 55 A CB -0.878 18.115 19.000 -0.011 0.000 0.818 55 A HN 0.490 nan 8.150 nan 0.000 0.445 56 S N -0.431 115.261 115.700 -0.014 0.000 2.356 56 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 56 S C 1.780 176.372 174.600 -0.013 0.000 1.032 56 S CA 1.545 59.737 58.200 -0.013 0.000 1.005 56 S CB -1.009 62.184 63.200 -0.013 0.000 0.867 56 S HN 0.268 nan 8.310 nan 0.000 0.449 57 V N 1.827 121.732 119.914 -0.013 0.000 2.343 57 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 57 V C 3.027 179.116 176.094 -0.008 0.000 1.051 57 V CA 1.926 64.220 62.300 -0.010 0.000 1.036 57 V CB -1.238 30.577 31.823 -0.013 0.000 0.654 57 V HN 0.693 nan 8.190 nan 0.000 0.451 58 S N -0.010 115.684 115.700 -0.009 0.000 2.359 58 S HA -0.238 4.232 4.470 -0.001 0.000 0.224 58 S C 2.152 176.747 174.600 -0.008 0.000 1.035 58 S CA 1.871 60.066 58.200 -0.007 0.000 1.018 58 S CB -0.375 62.820 63.200 -0.008 0.000 0.876 58 S HN 0.626 nan 8.310 nan 0.000 0.448 59 A N 0.674 123.488 122.820 -0.010 0.000 1.902 59 A HA 0.133 4.453 4.320 -0.001 0.000 0.217 59 A C 2.364 179.940 177.584 -0.013 0.000 1.181 59 A CA 1.809 53.839 52.037 -0.011 0.000 0.623 59 A CB -1.601 17.391 19.000 -0.013 0.000 0.818 59 A HN 0.646 nan 8.150 nan 0.000 0.443 60 G N -0.039 108.752 108.800 -0.014 0.000 2.408 60 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 60 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 60 G C 1.520 176.412 174.900 -0.013 0.000 1.150 60 G CA 1.079 46.169 45.100 -0.016 0.000 0.776 60 G HN 0.476 nan 8.290 nan 0.000 0.542 61 I N 0.492 121.057 120.570 -0.007 0.000 2.179 61 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 61 I C 2.771 178.884 176.117 -0.006 0.000 1.088 61 I CA 1.320 62.618 61.300 -0.004 0.000 1.357 61 I CB -0.288 37.712 38.000 0.001 0.000 1.051 61 I HN 0.230 nan 8.210 nan 0.000 0.409 62 E N 0.856 121.052 120.200 -0.007 0.000 2.085 62 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 62 E C 2.303 178.897 176.600 -0.011 0.000 0.994 62 E CA 1.463 57.858 56.400 -0.008 0.000 0.801 62 E CB -0.215 29.480 29.700 -0.008 0.000 0.743 62 E HN 0.544 nan 8.360 nan 0.000 0.453 63 A N 1.205 124.016 122.820 -0.015 0.000 1.897 63 A HA 0.005 4.325 4.320 -0.001 0.000 0.215 63 A C 2.353 179.924 177.584 -0.022 0.000 1.181 63 A CA 1.413 53.438 52.037 -0.019 0.000 0.620 63 A CB -0.501 18.484 19.000 -0.025 0.000 0.821 63 A HN 0.282 nan 8.150 nan 0.000 0.443 64 A N 0.202 123.009 122.820 -0.022 0.000 1.969 64 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 64 A C 1.842 179.417 177.584 -0.014 0.000 1.169 64 A CA 1.613 53.636 52.037 -0.023 0.000 0.635 64 A CB -0.586 18.401 19.000 -0.021 0.000 0.810 64 A HN 0.508 nan 8.150 nan 0.000 0.445 65 N N -0.045 118.649 118.700 -0.009 0.000 2.289 65 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 65 N C 1.583 177.089 175.510 -0.006 0.000 1.016 65 N CA 1.024 54.070 53.050 -0.005 0.000 0.872 65 N CB -0.319 38.166 38.487 -0.003 0.000 0.973 65 N HN 0.528 nan 8.380 nan 0.000 0.433 66 R N 0.031 120.526 120.500 -0.009 0.000 2.297 66 R HA 0.154 4.494 4.340 -0.001 0.000 0.197 66 R C 0.029 176.323 176.300 -0.010 0.000 0.943 66 R CA -0.104 55.991 56.100 -0.009 0.000 1.038 66 R CB 0.372 30.666 30.300 -0.010 0.000 0.957 66 R HN -0.059 nan 8.270 nan 0.000 0.484 67 V N 2.931 122.837 119.914 -0.013 0.000 2.655 67 V HA -0.055 4.065 4.120 -0.001 0.000 0.300 67 V C 0.265 176.356 176.094 -0.006 0.000 1.044 67 V CA -0.286 62.005 62.300 -0.014 0.000 1.095 67 V CB 0.687 32.497 31.823 -0.022 0.000 0.952 67 V HN 0.260 nan 8.190 nan 0.000 0.485 68 N N 4.092 122.790 118.700 -0.004 0.000 2.429 68 N HA 0.180 4.920 4.740 -0.001 0.000 0.271 68 N C 1.156 176.669 175.510 0.005 0.000 1.272 68 N CA 1.166 54.216 53.050 0.001 0.000 0.921 68 N CB 0.714 39.203 38.487 0.002 0.000 1.128 68 N HN 1.096 nan 8.380 nan 0.000 0.481 69 G N 1.187 109.991 108.800 0.007 0.000 2.148 69 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 69 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 69 G C 0.563 175.470 174.900 0.011 0.000 0.981 69 G CA 0.040 45.147 45.100 0.011 0.000 0.670 69 G HN 0.834 nan 8.290 nan 0.000 0.528 70 G N -0.371 108.432 108.800 0.005 0.000 2.398 70 G HA2 0.473 4.433 3.960 -0.001 0.000 0.246 70 G HA3 0.473 4.433 3.960 -0.001 0.000 0.246 70 G C -0.136 174.768 174.900 0.007 0.000 1.289 70 G CA 0.503 45.605 45.100 0.003 0.000 0.869 70 G HN 0.594 nan 8.290 nan 0.000 0.543 71 E N 2.042 122.248 120.200 0.011 0.000 2.409 71 E HA 0.315 4.665 4.350 -0.001 0.000 0.259 71 E C -0.896 175.712 176.600 0.014 0.000 0.932 71 E CA -0.596 55.811 56.400 0.013 0.000 0.809 71 E CB 1.586 31.296 29.700 0.017 0.000 1.341 71 E HN 0.264 nan 8.360 nan 0.000 0.405 72 V N 6.421 126.342 119.914 0.011 0.000 2.508 72 V HA 0.092 4.212 4.120 -0.001 0.000 0.281 72 V C 1.142 177.245 176.094 0.015 0.000 1.041 72 V CA 0.207 62.515 62.300 0.013 0.000 1.016 72 V CB 1.061 32.889 31.823 0.010 0.000 0.984 72 V HN 0.816 nan 8.190 nan 0.000 0.478 73 L N 3.092 124.326 121.223 0.018 0.000 2.362 73 L HA 0.307 4.646 4.340 -0.001 0.000 0.204 73 L C 0.949 177.828 176.870 0.014 0.000 1.060 73 L CA 0.694 55.543 54.840 0.016 0.000 0.827 73 L CB 0.435 42.505 42.059 0.017 0.000 1.027 73 L HN 0.679 nan 8.230 nan 0.000 0.474 74 S N -0.836 114.876 115.700 0.019 0.000 2.537 74 S HA 0.580 5.049 4.470 -0.001 0.000 0.270 74 S C -0.879 173.743 174.600 0.037 0.000 1.142 74 S CA -0.427 57.786 58.200 0.021 0.000 0.870 74 S CB 1.822 65.028 63.200 0.010 0.000 1.112 74 S HN 0.243 nan 8.310 nan 0.000 0.466 75 T N 0.890 115.477 114.554 0.055 0.000 2.923 75 T HA 0.768 5.117 4.350 -0.001 0.000 0.311 75 T C -1.281 173.512 174.700 0.155 0.000 1.183 75 T CA -0.579 61.567 62.100 0.077 0.000 1.020 75 T CB 1.619 70.517 68.868 0.050 0.000 1.165 75 T HN 0.846 nan 8.240 nan 0.000 0.482 76 H N 0.093 119.163 119.070 0.000 0.000 3.094 76 H HA 0.654 5.210 4.556 -0.000 0.000 0.346 76 H C -1.879 173.447 175.328 -0.003 0.000 1.238 76 H CA -0.757 55.290 56.048 -0.002 0.000 1.209 76 H CB 1.324 31.084 29.762 -0.003 0.000 1.911 76 H HN 0.859 nan 8.280 nan 0.000 0.540 77 I N 4.950 125.198 120.570 -0.536 0.000 2.465 77 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 77 I C -0.463 175.335 176.117 -0.532 0.000 1.014 77 I CA -0.653 60.420 61.300 -0.377 0.000 1.093 77 I CB 1.812 39.685 38.000 -0.212 0.000 1.267 77 I HN 0.406 nan 8.210 nan 0.000 0.431 78 I N 5.655 126.068 120.570 -0.262 0.000 2.390 78 I HA 0.410 4.580 4.170 -0.001 0.000 0.283 78 I C 0.430 176.495 176.117 -0.087 0.000 1.016 78 I CA -0.556 60.656 61.300 -0.146 0.000 1.151 78 I CB 1.619 39.597 38.000 -0.035 0.000 1.293 78 I HN 0.607 nan 8.210 nan 0.000 0.458 79 A N 6.698 129.472 122.820 -0.078 0.000 2.488 79 A HA 0.351 4.671 4.320 -0.001 0.000 0.249 79 A C 0.819 178.386 177.584 -0.028 0.000 1.083 79 A CA -0.108 51.900 52.037 -0.049 0.000 0.768 79 A CB -0.022 18.953 19.000 -0.041 0.000 1.017 79 A HN 0.918 nan 8.150 nan 0.000 0.496 80 R N 0.128 120.611 120.500 -0.029 0.000 3.205 80 R HA -0.119 4.221 4.340 -0.001 0.000 0.249 80 R C -2.460 173.834 176.300 -0.010 0.000 0.937 80 R CA 0.478 56.564 56.100 -0.024 0.000 0.641 80 R CB -2.227 28.062 30.300 -0.019 0.000 1.114 80 R HN 0.658 nan 8.270 nan 0.000 0.451 81 P HA -0.076 nan 4.420 nan 0.000 0.265 81 P C 0.119 177.442 177.300 0.039 0.000 1.193 81 P CA 0.277 63.390 63.100 0.020 0.000 0.765 81 P CB 0.436 32.137 31.700 0.002 0.000 0.823 82 H N 3.072 122.132 119.070 -0.017 0.000 2.928 82 H HA -0.050 4.506 4.556 -0.001 0.000 0.338 82 H C 1.440 176.760 175.328 -0.013 0.000 1.047 82 H CA 0.631 56.672 56.048 -0.013 0.000 1.435 82 H CB 0.817 30.569 29.762 -0.017 0.000 1.428 82 H HN 0.572 nan 8.280 nan 0.000 0.590 83 E N 2.657 122.820 120.200 -0.061 0.000 2.267 83 E HA -0.269 4.081 4.350 -0.001 0.000 0.197 83 E C 1.382 178.097 176.600 0.192 0.000 0.998 83 E CA 1.436 57.878 56.400 0.070 0.000 0.830 83 E CB -0.189 29.524 29.700 0.022 0.000 0.751 83 E HN 0.737 nan 8.360 nan 0.000 0.491 84 N N -0.027 118.888 118.700 0.359 0.000 2.289 84 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 84 N C 1.508 176.815 175.510 -0.338 0.000 1.016 84 N CA 0.376 53.424 53.050 -0.003 0.000 0.872 84 N CB 0.045 38.523 38.487 -0.015 0.000 0.973 84 N HN 0.090 nan 8.380 nan 0.000 0.433 85 L N 1.537 122.694 121.223 -0.110 0.000 2.141 85 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 85 L C 1.974 178.753 176.870 -0.151 0.000 1.094 85 L CA 1.416 56.169 54.840 -0.145 0.000 0.763 85 L CB -0.543 41.487 42.059 -0.048 0.000 0.908 85 L HN 0.206 nan 8.230 nan 0.000 0.437 86 E N -1.019 119.140 120.200 -0.069 0.000 2.085 86 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 86 E C 1.651 178.279 176.600 0.047 0.000 0.994 86 E CA 1.855 58.267 56.400 0.020 0.000 0.801 86 E CB -0.304 29.459 29.700 0.105 0.000 0.743 86 E HN 0.753 nan 8.360 nan 0.000 0.453 87 Y N -2.042 118.272 120.300 0.022 0.000 2.457 87 Y HA 0.309 4.859 4.550 -0.001 0.000 0.263 87 Y C 1.399 177.304 175.900 0.007 0.000 1.164 87 Y CA -0.172 57.936 58.100 0.013 0.000 1.274 87 Y CB 0.150 38.620 38.460 0.017 0.000 1.097 87 Y HN -0.202 nan 8.280 nan 0.000 0.523 88 V N 0.194 119.982 119.914 -0.211 0.000 3.013 88 V HA 0.179 4.299 4.120 -0.001 0.000 0.238 88 V C 0.503 176.554 176.094 -0.073 0.000 1.161 88 V CA 0.073 62.290 62.300 -0.137 0.000 1.170 88 V CB 0.330 32.012 31.823 -0.234 0.000 0.917 88 V HN 0.176 nan 8.190 nan 0.000 0.478 89 L N 2.120 123.295 121.223 -0.080 0.000 2.325 89 L HA 0.432 4.772 4.340 -0.001 0.000 0.278 89 L C -2.055 174.799 176.870 -0.028 0.000 1.023 89 L CA -1.515 53.296 54.840 -0.048 0.000 0.811 89 L CB 1.827 43.856 42.059 -0.050 0.000 1.249 89 L HN 0.060 nan 8.230 nan 0.000 0.431 90 P HA 0.071 nan 4.420 nan 0.000 0.243 90 P C 0.942 178.243 177.300 0.002 0.000 1.668 90 P CA 0.056 63.148 63.100 -0.013 0.000 0.898 90 P CB -0.322 31.368 31.700 -0.017 0.000 1.637 91 I N -4.162 116.409 120.570 0.001 0.000 2.546 91 I HA -0.015 4.155 4.170 -0.001 0.000 0.255 91 I C 1.611 177.739 176.117 0.018 0.000 1.163 91 I CA 0.927 62.235 61.300 0.013 0.000 1.457 91 I CB -0.627 37.375 38.000 0.003 0.000 1.092 91 I HN -0.170 nan 8.210 nan 0.000 0.434 92 L N 0.710 121.938 121.223 0.008 0.000 3.218 92 L HA 0.414 4.753 4.340 -0.001 0.000 0.279 92 L C 1.848 178.706 176.870 -0.020 0.000 1.287 92 L CA 0.262 55.114 54.840 0.019 0.000 1.024 92 L CB -0.856 41.220 42.059 0.029 0.000 1.409 92 L HN 0.333 nan 8.230 nan 0.000 0.580 93 E N -0.673 119.486 120.200 -0.068 0.000 2.097 93 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 93 E C 1.168 177.522 176.600 -0.410 0.000 1.000 93 E CA 1.857 58.115 56.400 -0.237 0.000 0.804 93 E CB 0.070 29.588 29.700 -0.304 0.000 0.740 93 E HN 0.873 nan 8.360 nan 0.000 0.454 94 H N -1.548 117.505 119.070 -0.028 0.000 2.505 94 H HA 0.071 4.627 4.556 -0.000 0.000 0.286 94 H C -0.479 174.754 175.328 -0.159 0.000 1.072 94 H CA -0.089 55.928 56.048 -0.051 0.000 1.141 94 H CB -0.122 29.684 29.762 0.073 0.000 1.550 94 H HN 0.167 nan 8.280 nan 0.000 0.547 95 H N 0.743 119.660 119.070 -0.255 0.000 2.723 95 H HA 0.262 4.818 4.556 -0.001 0.000 0.294 95 H C -0.522 174.535 175.328 -0.451 0.000 1.079 95 H CA -0.055 55.859 56.048 -0.224 0.000 1.411 95 H CB 0.114 29.812 29.762 -0.106 0.000 1.439 95 H HN 0.243 nan 8.280 nan 0.000 0.474 96 H N 0.000 118.814 119.070 -0.426 0.000 2.539 96 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 96 H CA 0.000 55.820 56.048 -0.380 0.000 1.023 96 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496