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 1hwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQVTAIIKP FKLDEVRESL AEVGVTGLTV TEVKGFGXXX XXXXXXXXXX DATA SEQUENCE YVVDFLPKVK IEVVVDDKVV EQAVDAIIKA ARTGKIGDGK IFVQEVEQVI DATA SEQUENCE RIRTGETGPD AV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.841 122.249 120.400 0.013 0.000 2.259 2 K HA 0.525 4.844 4.320 -0.001 0.000 0.252 2 K C -1.119 175.493 176.600 0.020 0.000 0.936 2 K CA -0.601 55.696 56.287 0.017 0.000 0.810 2 K CB 2.166 34.677 32.500 0.018 0.000 1.143 2 K HN 0.775 nan 8.250 nan 0.000 0.427 3 Q N 1.811 121.627 119.800 0.026 0.000 2.274 3 Q HA 0.320 4.659 4.340 -0.001 0.000 0.256 3 Q C -1.041 174.984 176.000 0.041 0.000 0.927 3 Q CA -0.566 55.256 55.803 0.031 0.000 0.939 3 Q CB 1.109 29.867 28.738 0.034 0.000 1.201 3 Q HN 0.262 nan 8.270 nan 0.000 0.426 4 V N 4.404 124.339 119.914 0.034 0.000 2.370 4 V HA 0.360 4.479 4.120 -0.001 0.000 0.279 4 V C -0.162 175.955 176.094 0.039 0.000 1.029 4 V CA -0.431 61.890 62.300 0.035 0.000 0.870 4 V CB 1.579 33.411 31.823 0.014 0.000 0.984 4 V HN 0.870 nan 8.190 nan 0.000 0.451 5 T N 4.215 118.809 114.554 0.066 0.000 2.855 5 T HA 0.811 5.160 4.350 -0.001 0.000 0.281 5 T C -0.151 174.510 174.700 -0.064 0.000 1.007 5 T CA -0.347 61.789 62.100 0.060 0.000 1.009 5 T CB 1.783 70.781 68.868 0.215 0.000 0.983 5 T HN 0.933 nan 8.240 nan 0.000 0.455 6 A N 2.412 125.181 122.820 -0.085 0.000 2.475 6 A HA 0.833 5.152 4.320 -0.001 0.000 0.301 6 A C -1.218 176.291 177.584 -0.125 0.000 1.059 6 A CA -0.730 51.203 52.037 -0.173 0.000 0.710 6 A CB 0.972 19.896 19.000 -0.126 0.000 1.288 6 A HN 0.796 nan 8.150 nan 0.000 0.408 7 I N 3.104 123.575 120.570 -0.164 0.000 2.390 7 I HA 0.447 4.616 4.170 -0.001 0.000 0.283 7 I C -0.196 175.863 176.117 -0.097 0.000 1.016 7 I CA -0.116 61.126 61.300 -0.096 0.000 1.151 7 I CB 0.986 38.945 38.000 -0.068 0.000 1.293 7 I HN 0.690 nan 8.210 nan 0.000 0.458 8 I N 1.749 122.273 120.570 -0.076 0.000 3.206 8 I HA 0.611 4.780 4.170 -0.001 0.000 0.313 8 I C -0.557 175.520 176.117 -0.067 0.000 1.103 8 I CA -1.280 59.980 61.300 -0.067 0.000 0.985 8 I CB 1.548 39.516 38.000 -0.054 0.000 1.240 8 I HN 0.239 nan 8.210 nan 0.000 0.464 9 K N 2.284 122.651 120.400 -0.055 0.000 2.295 9 K HA 0.244 4.563 4.320 -0.001 0.000 0.270 9 K C -1.883 174.663 176.600 -0.091 0.000 1.011 9 K CA -1.018 55.227 56.287 -0.070 0.000 0.953 9 K CB 0.518 32.999 32.500 -0.033 0.000 0.956 9 K HN 0.372 nan 8.250 nan 0.000 0.477 10 P HA -0.188 nan 4.420 nan 0.000 0.215 10 P C 0.489 177.686 177.300 -0.171 0.000 1.157 10 P CA 1.553 64.483 63.100 -0.283 0.000 0.874 10 P CB 0.104 31.498 31.700 -0.510 0.000 0.790 11 F N -1.335 118.610 119.950 -0.008 0.000 2.802 11 F HA 0.011 4.537 4.527 -0.002 0.000 0.300 11 F C 1.888 177.682 175.800 -0.009 0.000 1.168 11 F CA 0.139 58.135 58.000 -0.007 0.000 1.433 11 F CB -0.115 38.882 39.000 -0.005 0.000 1.115 11 F HN -0.206 nan 8.300 nan 0.000 0.582 12 K N 0.694 121.167 120.400 0.122 0.000 2.404 12 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 12 K C 1.902 178.529 176.600 0.044 0.000 1.023 12 K CA 0.072 56.400 56.287 0.068 0.000 1.094 12 K CB -0.126 32.393 32.500 0.033 0.000 0.841 12 K HN 0.388 nan 8.250 nan 0.000 0.523 13 L N 1.035 122.288 121.223 0.050 0.000 1.970 13 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 13 L C 1.353 178.241 176.870 0.031 0.000 1.071 13 L CA 1.851 56.709 54.840 0.029 0.000 0.751 13 L CB -0.200 41.876 42.059 0.028 0.000 0.889 13 L HN 0.161 nan 8.230 nan 0.000 0.432 14 D N -0.174 120.253 120.400 0.045 0.000 2.149 14 D HA -0.251 4.389 4.640 -0.001 0.000 0.194 14 D C 2.074 178.387 176.300 0.021 0.000 1.001 14 D CA 1.572 55.592 54.000 0.032 0.000 0.849 14 D CB -0.067 40.755 40.800 0.036 0.000 0.939 14 D HN 0.517 nan 8.370 nan 0.000 0.449 15 E N 0.057 120.271 120.200 0.023 0.000 2.047 15 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 15 E C 2.387 178.992 176.600 0.008 0.000 0.987 15 E CA 0.467 56.876 56.400 0.014 0.000 0.799 15 E CB 0.170 29.879 29.700 0.015 0.000 0.752 15 E HN 0.070 nan 8.360 nan 0.000 0.449 16 V N 1.610 121.528 119.914 0.007 0.000 2.287 16 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 16 V C 2.529 178.623 176.094 0.000 0.000 1.053 16 V CA 2.040 64.340 62.300 -0.001 0.000 1.027 16 V CB -0.639 31.181 31.823 -0.006 0.000 0.646 16 V HN 0.266 nan 8.190 nan 0.000 0.447 17 R N 0.015 120.517 120.500 0.004 0.000 2.094 17 R HA -0.225 4.115 4.340 -0.001 0.000 0.239 17 R C 2.334 178.636 176.300 0.003 0.000 1.137 17 R CA 2.060 58.162 56.100 0.004 0.000 0.943 17 R CB -0.322 29.982 30.300 0.007 0.000 0.850 17 R HN 0.461 nan 8.270 nan 0.000 0.433 18 E N 0.277 120.480 120.200 0.005 0.000 2.110 18 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 18 E C 1.896 178.497 176.600 0.001 0.000 0.988 18 E CA 1.445 57.847 56.400 0.003 0.000 0.804 18 E CB -0.362 29.340 29.700 0.004 0.000 0.745 18 E HN 0.340 nan 8.360 nan 0.000 0.458 19 S N 0.128 115.828 115.700 0.001 0.000 2.383 19 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 19 S C 1.902 176.500 174.600 -0.002 0.000 1.026 19 S CA 0.436 58.636 58.200 -0.001 0.000 0.981 19 S CB -0.016 63.183 63.200 -0.003 0.000 0.818 19 S HN 0.070 nan 8.310 nan 0.000 0.472 20 L N 1.982 123.203 121.223 -0.002 0.000 2.012 20 L HA 0.037 4.376 4.340 -0.001 0.000 0.210 20 L C 2.949 179.818 176.870 -0.001 0.000 1.073 20 L CA 2.065 56.904 54.840 -0.002 0.000 0.748 20 L CB -1.922 40.135 42.059 -0.003 0.000 0.891 20 L HN 0.471 nan 8.230 nan 0.000 0.431 21 A N -1.062 121.758 122.820 0.000 0.000 2.019 21 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 21 A C 2.174 179.758 177.584 0.001 0.000 1.164 21 A CA 1.408 53.445 52.037 0.001 0.000 0.644 21 A CB -0.412 18.589 19.000 0.002 0.000 0.805 21 A HN 0.523 nan 8.150 nan 0.000 0.449 22 E N -0.360 119.840 120.200 0.000 0.000 2.150 22 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 22 E C 1.499 178.098 176.600 -0.000 0.000 0.985 22 E CA 1.335 57.735 56.400 -0.000 0.000 0.814 22 E CB -0.120 29.580 29.700 -0.001 0.000 0.752 22 E HN 0.624 nan 8.360 nan 0.000 0.466 23 V N -2.949 116.965 119.914 -0.001 0.000 3.421 23 V HA 0.441 4.561 4.120 -0.001 0.000 0.316 23 V C 1.098 177.192 176.094 0.000 0.000 1.347 23 V CA 0.332 62.631 62.300 -0.001 0.000 1.183 23 V CB -0.277 31.545 31.823 -0.001 0.000 1.092 23 V HN 0.271 nan 8.190 nan 0.000 0.433 24 G N -0.011 108.789 108.800 0.000 0.000 2.159 24 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.256 24 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.256 24 G C 0.031 174.932 174.900 0.001 0.000 0.977 24 G CA 0.067 45.167 45.100 0.001 0.000 0.652 24 G HN 0.866 nan 8.290 nan 0.000 0.531 25 V N 2.168 122.083 119.914 0.001 0.000 2.350 25 V HA 0.731 4.850 4.120 -0.001 0.000 0.276 25 V C 0.757 176.852 176.094 0.002 0.000 1.028 25 V CA 0.452 62.753 62.300 0.001 0.000 0.860 25 V CB 1.036 32.859 31.823 0.001 0.000 0.990 25 V HN 0.778 nan 8.190 nan 0.000 0.453 26 T N 0.419 114.974 114.554 0.002 0.000 2.742 26 T HA 0.777 5.126 4.350 -0.001 0.000 0.282 26 T C 0.625 175.327 174.700 0.003 0.000 1.025 26 T CA -0.203 61.899 62.100 0.003 0.000 1.020 26 T CB 1.825 70.695 68.868 0.003 0.000 1.317 26 T HN 1.615 nan 8.240 nan 0.000 0.538 27 G N 0.303 109.105 108.800 0.004 0.000 2.140 27 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.211 27 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.211 27 G C -0.068 174.835 174.900 0.005 0.000 1.013 27 G CA -0.189 44.914 45.100 0.004 0.000 0.705 27 G HN 0.867 nan 8.290 nan 0.000 0.508 28 L N 0.828 122.053 121.223 0.004 0.000 2.485 28 L HA 0.328 4.667 4.340 -0.001 0.000 0.275 28 L C 0.806 177.679 176.870 0.005 0.000 1.207 28 L CA 0.509 55.352 54.840 0.004 0.000 0.855 28 L CB 0.541 42.602 42.059 0.003 0.000 1.114 28 L HN 0.161 nan 8.230 nan 0.000 0.485 29 T N 2.765 117.323 114.554 0.006 0.000 2.795 29 T HA 0.463 4.813 4.350 -0.001 0.000 0.282 29 T C -0.156 174.547 174.700 0.004 0.000 0.980 29 T CA -0.369 61.734 62.100 0.006 0.000 1.012 29 T CB 1.676 70.549 68.868 0.008 0.000 0.936 29 T HN 0.241 nan 8.240 nan 0.000 0.457 30 V N 4.038 123.953 119.914 0.002 0.000 2.448 30 V HA 0.568 4.687 4.120 -0.001 0.000 0.295 30 V C 0.057 176.150 176.094 -0.003 0.000 1.025 30 V CA -0.690 61.609 62.300 -0.002 0.000 0.859 30 V CB 1.991 33.812 31.823 -0.003 0.000 0.988 30 V HN 0.964 nan 8.190 nan 0.000 0.431 31 T N 3.775 118.325 114.554 -0.005 0.000 2.848 31 T HA 0.404 4.753 4.350 -0.001 0.000 0.285 31 T C -0.462 174.228 174.700 -0.017 0.000 0.995 31 T CA -0.627 61.469 62.100 -0.006 0.000 0.970 31 T CB 1.566 70.434 68.868 -0.000 0.000 0.976 31 T HN 0.680 nan 8.240 nan 0.000 0.441 32 E N 1.976 122.164 120.200 -0.019 0.000 2.290 32 E HA 0.459 4.808 4.350 -0.001 0.000 0.277 32 E C 0.033 176.615 176.600 -0.030 0.000 1.035 32 E CA -0.515 55.866 56.400 -0.032 0.000 0.873 32 E CB 0.944 30.626 29.700 -0.030 0.000 1.029 32 E HN 0.489 nan 8.360 nan 0.000 0.419 33 V N -0.047 119.840 119.914 -0.045 0.000 3.167 33 V HA 0.591 4.710 4.120 -0.001 0.000 0.310 33 V C -0.948 175.096 176.094 -0.083 0.000 1.207 33 V CA -1.221 61.050 62.300 -0.049 0.000 1.059 33 V CB 2.233 34.030 31.823 -0.043 0.000 1.079 33 V HN 0.337 nan 8.190 nan 0.000 0.446 34 K N 0.780 121.107 120.400 -0.121 0.000 2.203 34 K HA 0.846 5.166 4.320 -0.001 0.000 0.251 34 K C 0.021 176.379 176.600 -0.404 0.000 0.944 34 K CA 0.145 56.290 56.287 -0.236 0.000 0.829 34 K CB 1.843 34.203 32.500 -0.234 0.000 1.125 34 K HN 1.271 nan 8.250 nan 0.000 0.430 35 G N 0.631 109.127 108.800 -0.508 0.000 2.714 35 G HA2 0.755 4.715 3.960 -0.001 0.000 0.292 35 G HA3 0.755 4.715 3.960 -0.001 0.000 0.292 35 G C -1.442 172.952 174.900 -0.844 0.000 1.308 35 G CA -0.617 44.173 45.100 -0.517 0.000 0.964 35 G HN 0.298 nan 8.290 nan 0.000 0.484 36 F N -0.126 119.740 119.950 -0.140 0.000 2.507 36 F HA 0.601 5.128 4.527 -0.001 0.000 0.325 36 F C 0.907 176.648 175.800 -0.099 0.000 1.116 36 F CA -0.496 57.399 58.000 -0.175 0.000 0.930 36 F CB 2.549 41.426 39.000 -0.204 0.000 1.146 36 F HN 0.678 nan 8.300 nan 0.000 0.447 52 V N 7.117 126.893 119.914 -0.230 0.000 2.389 52 V HA 0.248 4.367 4.120 -0.001 0.000 0.264 52 V C 0.036 176.003 176.094 -0.212 0.000 1.049 52 V CA -0.558 61.653 62.300 -0.149 0.000 0.932 52 V CB 0.837 32.579 31.823 -0.136 0.000 1.011 52 V HN 0.596 nan 8.190 nan 0.000 0.475 53 V N 4.771 124.712 119.914 0.046 0.000 2.763 53 V HA 0.037 4.157 4.120 -0.001 0.000 0.306 53 V C 0.950 177.099 176.094 0.090 0.000 1.059 53 V CA 0.461 62.852 62.300 0.151 0.000 1.138 53 V CB 1.221 33.160 31.823 0.195 0.000 0.940 53 V HN 0.992 nan 8.190 nan 0.000 0.489 54 D N 2.119 122.621 120.400 0.171 0.000 2.845 54 D HA 0.104 4.743 4.640 -0.001 0.000 0.272 54 D C 0.405 176.851 176.300 0.242 0.000 1.275 54 D CA 0.241 54.365 54.000 0.207 0.000 1.029 54 D CB 0.082 41.034 40.800 0.255 0.000 1.131 54 D HN 0.358 nan 8.370 nan 0.000 0.423 55 F N 1.426 121.482 119.950 0.177 0.000 2.541 55 F HA 0.269 4.796 4.527 0.000 0.000 0.378 55 F C 0.235 176.014 175.800 -0.035 0.000 1.068 55 F CA 0.302 58.331 58.000 0.049 0.000 1.199 55 F CB 0.238 39.284 39.000 0.077 0.000 1.091 55 F HN -0.032 nan 8.300 nan 0.000 0.555 56 L N 5.800 126.991 121.223 -0.054 0.000 2.381 56 L HA 0.496 4.835 4.340 -0.001 0.000 0.268 56 L C -2.410 174.408 176.870 -0.087 0.000 0.997 56 L CA -2.378 52.434 54.840 -0.046 0.000 0.818 56 L CB 2.161 44.183 42.059 -0.063 0.000 1.310 56 L HN 0.264 nan 8.230 nan 0.000 0.416 57 P HA 0.175 nan 4.420 nan 0.000 0.267 57 P C -0.989 176.237 177.300 -0.124 0.000 1.205 57 P CA 0.091 63.130 63.100 -0.103 0.000 0.765 57 P CB 0.661 32.283 31.700 -0.131 0.000 0.828 58 K N 1.247 121.577 120.400 -0.118 0.000 2.469 58 K HA 0.675 4.995 4.320 -0.001 0.000 0.268 58 K C -1.291 175.251 176.600 -0.097 0.000 1.027 58 K CA -0.915 55.306 56.287 -0.111 0.000 0.893 58 K CB 1.982 34.422 32.500 -0.100 0.000 1.460 58 K HN 0.029 nan 8.250 nan 0.000 0.449 59 V N 1.258 121.122 119.914 -0.083 0.000 2.638 59 V HA 0.341 4.460 4.120 -0.001 0.000 0.306 59 V C -0.735 175.332 176.094 -0.046 0.000 1.052 59 V CA -0.854 61.407 62.300 -0.064 0.000 0.885 59 V CB 2.186 33.968 31.823 -0.069 0.000 0.999 59 V HN 0.597 nan 8.190 nan 0.000 0.424 60 K N 5.125 125.508 120.400 -0.029 0.000 2.206 60 K HA 0.719 5.039 4.320 -0.001 0.000 0.264 60 K C -1.389 175.205 176.600 -0.010 0.000 0.967 60 K CA -0.536 55.743 56.287 -0.013 0.000 0.844 60 K CB 1.397 33.903 32.500 0.010 0.000 1.099 60 K HN 0.610 nan 8.250 nan 0.000 0.441 61 I N 2.992 123.555 120.570 -0.012 0.000 2.530 61 I HA 0.295 4.464 4.170 -0.001 0.000 0.297 61 I C -0.687 175.432 176.117 0.004 0.000 1.011 61 I CA -0.658 60.638 61.300 -0.007 0.000 1.107 61 I CB 2.103 40.094 38.000 -0.015 0.000 1.285 61 I HN 0.610 nan 8.210 nan 0.000 0.436 62 E N 5.138 125.344 120.200 0.010 0.000 2.275 62 E HA 0.621 4.970 4.350 -0.001 0.000 0.270 62 E C -1.499 175.109 176.600 0.013 0.000 0.882 62 E CA -0.717 55.694 56.400 0.019 0.000 0.758 62 E CB 2.997 32.713 29.700 0.026 0.000 1.195 62 E HN 0.392 nan 8.360 nan 0.000 0.419 63 V N -0.682 119.241 119.914 0.014 0.000 2.888 63 V HA 0.640 4.760 4.120 -0.001 0.000 0.309 63 V C -0.806 175.296 176.094 0.014 0.000 1.114 63 V CA -0.909 61.398 62.300 0.011 0.000 0.940 63 V CB 1.764 33.591 31.823 0.007 0.000 1.021 63 V HN 0.390 nan 8.190 nan 0.000 0.426 64 V N 4.559 124.480 119.914 0.012 0.000 2.370 64 V HA 0.750 4.869 4.120 -0.001 0.000 0.283 64 V C 0.155 176.255 176.094 0.009 0.000 1.023 64 V CA -0.091 62.216 62.300 0.012 0.000 0.857 64 V CB 1.467 33.297 31.823 0.011 0.000 0.985 64 V HN 1.146 nan 8.190 nan 0.000 0.443 65 V N 1.101 121.021 119.914 0.010 0.000 3.001 65 V HA 0.692 4.812 4.120 -0.001 0.000 0.314 65 V C -0.346 175.753 176.094 0.007 0.000 1.099 65 V CA -1.034 61.271 62.300 0.008 0.000 0.989 65 V CB 1.991 33.818 31.823 0.007 0.000 1.040 65 V HN 0.698 nan 8.190 nan 0.000 0.434 66 D N 1.388 121.791 120.400 0.006 0.000 2.400 66 D HA 0.095 4.734 4.640 -0.001 0.000 0.238 66 D C 0.869 177.173 176.300 0.006 0.000 1.157 66 D CA 0.427 54.430 54.000 0.006 0.000 0.889 66 D CB 1.141 41.944 40.800 0.005 0.000 1.199 66 D HN 0.709 nan 8.370 nan 0.000 0.436 67 D N 1.755 122.159 120.400 0.006 0.000 2.149 67 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 67 D C 1.408 177.712 176.300 0.006 0.000 1.001 67 D CA 1.507 55.511 54.000 0.007 0.000 0.849 67 D CB -0.007 40.797 40.800 0.006 0.000 0.939 67 D HN 0.499 nan 8.370 nan 0.000 0.449 68 K N -0.240 120.163 120.400 0.005 0.000 2.486 68 K HA 0.065 4.384 4.320 -0.001 0.000 0.194 68 K C 1.578 178.180 176.600 0.004 0.000 1.033 68 K CA 0.182 56.472 56.287 0.004 0.000 1.004 68 K CB 0.438 32.940 32.500 0.003 0.000 0.798 68 K HN 0.037 nan 8.250 nan 0.000 0.495 69 V N 0.318 120.234 119.914 0.004 0.000 3.506 69 V HA -0.085 4.035 4.120 -0.001 0.000 0.263 69 V C 1.929 178.024 176.094 0.003 0.000 1.203 69 V CA 0.517 62.819 62.300 0.003 0.000 1.133 69 V CB 0.153 31.978 31.823 0.003 0.000 0.802 69 V HN 0.028 nan 8.190 nan 0.000 0.459 70 V N 0.455 120.372 119.914 0.005 0.000 2.250 70 V HA -0.367 3.752 4.120 -0.001 0.000 0.250 70 V C 2.421 178.517 176.094 0.003 0.000 1.060 70 V CA 2.534 64.837 62.300 0.005 0.000 1.030 70 V CB -0.644 31.185 31.823 0.009 0.000 0.643 70 V HN 0.591 nan 8.190 nan 0.000 0.445 71 E N -0.020 120.181 120.200 0.003 0.000 2.058 71 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 71 E C 2.412 179.011 176.600 -0.001 0.000 0.997 71 E CA 1.720 58.121 56.400 0.001 0.000 0.801 71 E CB -0.211 29.490 29.700 0.001 0.000 0.746 71 E HN 0.823 nan 8.360 nan 0.000 0.450 72 Q N 0.028 119.828 119.800 -0.001 0.000 2.297 72 Q HA -0.015 4.324 4.340 -0.001 0.000 0.204 72 Q C 1.984 177.982 176.000 -0.004 0.000 0.962 72 Q CA 1.097 56.899 55.803 -0.002 0.000 0.879 72 Q CB 0.054 28.792 28.738 -0.001 0.000 0.947 72 Q HN 0.165 nan 8.270 nan 0.000 0.462 73 A N 1.334 124.152 122.820 -0.003 0.000 1.873 73 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 73 A C 2.334 179.912 177.584 -0.010 0.000 1.186 73 A CA 1.361 53.395 52.037 -0.005 0.000 0.616 73 A CB -0.712 18.287 19.000 -0.002 0.000 0.823 73 A HN 0.216 nan 8.150 nan 0.000 0.442 74 V N 0.684 120.592 119.914 -0.010 0.000 2.343 74 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 74 V C 2.366 178.450 176.094 -0.017 0.000 1.051 74 V CA 2.495 64.785 62.300 -0.017 0.000 1.036 74 V CB -0.847 30.968 31.823 -0.013 0.000 0.654 74 V HN 0.699 nan 8.190 nan 0.000 0.451 75 D N 0.480 120.873 120.400 -0.011 0.000 2.092 75 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 75 D C 2.118 178.411 176.300 -0.011 0.000 0.994 75 D CA 1.772 55.765 54.000 -0.010 0.000 0.828 75 D CB -0.206 40.590 40.800 -0.007 0.000 0.963 75 D HN 0.369 nan 8.370 nan 0.000 0.450 76 A N -0.236 122.578 122.820 -0.010 0.000 1.972 76 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 76 A C 2.430 180.006 177.584 -0.013 0.000 1.169 76 A CA 1.108 53.139 52.037 -0.009 0.000 0.635 76 A CB -0.697 18.299 19.000 -0.007 0.000 0.810 76 A HN 0.393 nan 8.150 nan 0.000 0.446 77 I N 0.113 120.671 120.570 -0.019 0.000 2.286 77 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 77 I C 2.139 178.240 176.117 -0.027 0.000 1.104 77 I CA 0.789 62.074 61.300 -0.025 0.000 1.397 77 I CB -0.234 37.743 38.000 -0.037 0.000 1.072 77 I HN 0.270 nan 8.210 nan 0.000 0.417 78 I N 0.933 121.487 120.570 -0.027 0.000 2.208 78 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 78 I C 2.423 178.529 176.117 -0.017 0.000 1.097 78 I CA 1.719 63.004 61.300 -0.025 0.000 1.363 78 I CB -1.088 36.899 38.000 -0.022 0.000 1.051 78 I HN 0.296 nan 8.210 nan 0.000 0.413 79 K N 1.163 121.555 120.400 -0.013 0.000 2.002 79 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 79 K C 2.305 178.901 176.600 -0.007 0.000 1.048 79 K CA 1.691 57.973 56.287 -0.009 0.000 0.930 79 K CB -0.255 32.241 32.500 -0.007 0.000 0.714 79 K HN 0.301 nan 8.250 nan 0.000 0.438 80 A N 1.179 123.995 122.820 -0.007 0.000 1.933 80 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 80 A C 2.232 179.814 177.584 -0.003 0.000 1.175 80 A CA 1.930 53.964 52.037 -0.004 0.000 0.628 80 A CB -0.423 18.575 19.000 -0.004 0.000 0.814 80 A HN 0.360 nan 8.150 nan 0.000 0.444 81 A N -1.052 121.763 122.820 -0.010 0.000 2.115 81 A HA 0.230 4.550 4.320 -0.001 0.000 0.211 81 A C 1.409 178.987 177.584 -0.010 0.000 1.169 81 A CA 0.217 52.248 52.037 -0.010 0.000 0.787 81 A CB -0.207 18.779 19.000 -0.023 0.000 0.858 81 A HN 0.466 nan 8.150 nan 0.000 0.474 82 R N 1.182 121.675 120.500 -0.012 0.000 2.522 82 R HA 0.148 4.488 4.340 -0.001 0.000 0.284 82 R C 0.744 177.041 176.300 -0.005 0.000 1.032 82 R CA 1.186 57.280 56.100 -0.011 0.000 1.049 82 R CB 0.382 30.675 30.300 -0.012 0.000 0.956 82 R HN 0.334 nan 8.270 nan 0.000 0.422 83 T N 0.356 114.908 114.554 -0.003 0.000 2.959 83 T HA 0.228 4.577 4.350 -0.001 0.000 0.254 83 T C 1.211 175.911 174.700 0.001 0.000 1.003 83 T CA 0.298 62.399 62.100 0.002 0.000 0.950 83 T CB 0.651 69.523 68.868 0.007 0.000 1.090 83 T HN 0.784 nan 8.240 nan 0.000 0.503 84 G N 1.854 110.653 108.800 -0.002 0.000 2.157 84 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.239 84 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.239 84 G C -0.105 174.795 174.900 -0.000 0.000 0.982 84 G CA 0.020 45.120 45.100 -0.002 0.000 0.650 84 G HN 0.637 nan 8.290 nan 0.000 0.527 85 K N 0.047 120.447 120.400 0.001 0.000 2.221 85 K HA 0.591 4.910 4.320 -0.001 0.000 0.243 85 K C 0.457 177.057 176.600 0.000 0.000 0.968 85 K CA -1.212 55.077 56.287 0.003 0.000 0.846 85 K CB 2.336 34.840 32.500 0.007 0.000 1.141 85 K HN 0.319 nan 8.250 nan 0.000 0.434 86 I N 0.607 121.178 120.570 0.002 0.000 2.752 86 I HA -0.049 4.121 4.170 -0.001 0.000 0.289 86 I C 0.856 176.972 176.117 -0.001 0.000 1.197 86 I CA 1.836 63.136 61.300 0.000 0.000 1.432 86 I CB -0.038 37.964 38.000 0.003 0.000 1.359 86 I HN 0.983 nan 8.210 nan 0.000 0.571 87 G N 4.753 113.548 108.800 -0.007 0.000 2.184 87 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.206 87 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.206 87 G C 0.575 175.463 174.900 -0.020 0.000 0.995 87 G CA 0.210 45.303 45.100 -0.013 0.000 0.651 87 G HN 0.668 nan 8.290 nan 0.000 0.511 88 D N 0.917 121.305 120.400 -0.020 0.000 2.269 88 D HA 0.375 5.014 4.640 -0.001 0.000 0.208 88 D C 1.753 178.026 176.300 -0.045 0.000 0.963 88 D CA 2.412 56.396 54.000 -0.027 0.000 0.864 88 D CB 0.097 40.883 40.800 -0.023 0.000 0.936 88 D HN 1.625 nan 8.370 nan 0.000 0.505 89 G N -0.374 108.394 108.800 -0.052 0.000 2.422 89 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.607 89 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.607 89 G C -0.907 173.925 174.900 -0.113 0.000 1.270 89 G CA -0.764 44.288 45.100 -0.081 0.000 0.992 89 G HN 0.135 nan 8.290 nan 0.000 0.499 90 K N -1.068 119.212 120.400 -0.199 0.000 2.536 90 K HA 0.709 5.029 4.320 -0.001 0.000 0.269 90 K C -0.931 175.361 176.600 -0.513 0.000 0.965 90 K CA -0.829 55.274 56.287 -0.307 0.000 0.860 90 K CB 2.286 34.575 32.500 -0.352 0.000 1.423 90 K HN 0.518 nan 8.250 nan 0.000 0.438 91 I N 2.028 122.301 120.570 -0.495 0.000 2.569 91 I HA 0.491 4.660 4.170 -0.001 0.000 0.296 91 I C -1.117 174.693 176.117 -0.513 0.000 1.028 91 I CA -0.786 60.230 61.300 -0.473 0.000 1.082 91 I CB 1.092 38.972 38.000 -0.199 0.000 1.264 91 I HN 0.356 nan 8.210 nan 0.000 0.429 92 F N 4.684 124.631 119.950 -0.005 0.000 2.577 92 F HA 0.726 5.252 4.527 -0.001 0.000 0.318 92 F C -0.247 175.551 175.800 -0.003 0.000 1.065 92 F CA -1.256 56.742 58.000 -0.004 0.000 0.929 92 F CB 1.820 40.818 39.000 -0.004 0.000 1.237 92 F HN 0.105 nan 8.300 nan 0.000 0.468 93 V N 1.949 121.982 119.914 0.199 0.000 2.525 93 V HA 0.640 4.760 4.120 -0.001 0.000 0.299 93 V C -1.268 174.874 176.094 0.081 0.000 1.034 93 V CA -0.100 62.265 62.300 0.109 0.000 0.863 93 V CB 1.692 33.553 31.823 0.064 0.000 0.999 93 V HN 0.900 nan 8.190 nan 0.000 0.423 94 Q N 2.995 122.832 119.800 0.062 0.000 2.351 94 Q HA 0.567 4.906 4.340 -0.001 0.000 0.273 94 Q C -1.105 174.910 176.000 0.024 0.000 1.077 94 Q CA -0.786 55.037 55.803 0.034 0.000 0.843 94 Q CB 2.614 31.366 28.738 0.023 0.000 1.367 94 Q HN 0.904 nan 8.270 nan 0.000 0.449 95 E N 0.455 120.663 120.200 0.014 0.000 2.331 95 E HA 0.279 4.629 4.350 -0.001 0.000 0.272 95 E C -1.495 175.111 176.600 0.009 0.000 1.036 95 E CA -0.265 56.142 56.400 0.011 0.000 0.864 95 E CB 0.982 30.686 29.700 0.007 0.000 1.035 95 E HN 0.271 nan 8.360 nan 0.000 0.408 96 V N 5.513 125.433 119.914 0.009 0.000 2.417 96 V HA 0.147 4.266 4.120 -0.001 0.000 0.291 96 V C 0.717 176.814 176.094 0.006 0.000 1.024 96 V CA -0.415 61.890 62.300 0.007 0.000 0.861 96 V CB 1.426 33.255 31.823 0.009 0.000 0.985 96 V HN 0.872 nan 8.190 nan 0.000 0.436 97 E N 2.546 122.748 120.200 0.004 0.000 2.072 97 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 97 E C 0.520 177.122 176.600 0.003 0.000 0.982 97 E CA 0.733 57.135 56.400 0.003 0.000 0.803 97 E CB 0.300 30.002 29.700 0.002 0.000 0.755 97 E HN 0.604 nan 8.360 nan 0.000 0.453 98 Q N -0.371 119.432 119.800 0.003 0.000 2.418 98 Q HA 0.377 4.716 4.340 -0.001 0.000 0.282 98 Q C -1.974 174.028 176.000 0.004 0.000 1.044 98 Q CA -0.684 55.121 55.803 0.003 0.000 0.813 98 Q CB 2.470 31.210 28.738 0.003 0.000 1.428 98 Q HN -0.070 nan 8.270 nan 0.000 0.402 99 V N 3.283 123.199 119.914 0.004 0.000 2.686 99 V HA 0.658 4.778 4.120 -0.001 0.000 0.306 99 V C -0.953 175.143 176.094 0.004 0.000 1.065 99 V CA -0.589 61.714 62.300 0.004 0.000 0.894 99 V CB 1.741 33.567 31.823 0.005 0.000 1.004 99 V HN 0.711 nan 8.190 nan 0.000 0.424 100 I N 3.687 124.259 120.570 0.004 0.000 2.533 100 I HA 0.555 4.724 4.170 -0.001 0.000 0.290 100 I C -0.087 176.032 176.117 0.003 0.000 1.056 100 I CA -0.483 60.819 61.300 0.003 0.000 1.057 100 I CB 2.013 40.014 38.000 0.003 0.000 1.240 100 I HN 0.624 nan 8.210 nan 0.000 0.423 101 R N 6.135 126.637 120.500 0.003 0.000 2.198 101 R HA 0.498 4.837 4.340 -0.001 0.000 0.339 101 R C 0.412 176.714 176.300 0.003 0.000 1.020 101 R CA -0.323 55.779 56.100 0.003 0.000 0.864 101 R CB 0.634 30.936 30.300 0.003 0.000 1.105 101 R HN 0.759 nan 8.270 nan 0.000 0.463 102 I N 3.570 124.142 120.570 0.003 0.000 2.127 102 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 102 I C 2.557 178.675 176.117 0.003 0.000 1.075 102 I CA 1.455 62.757 61.300 0.003 0.000 1.334 102 I CB -0.272 37.729 38.000 0.003 0.000 1.040 102 I HN 0.723 nan 8.210 nan 0.000 0.405 103 R N 0.458 120.959 120.500 0.003 0.000 2.103 103 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 103 R C 2.130 178.431 176.300 0.002 0.000 1.142 103 R CA 2.506 58.607 56.100 0.002 0.000 0.960 103 R CB -0.183 30.119 30.300 0.002 0.000 0.858 103 R HN 0.572 nan 8.270 nan 0.000 0.439 104 T N -5.681 108.874 114.554 0.002 0.000 3.026 104 T HA 0.305 4.655 4.350 -0.001 0.000 0.245 104 T C 1.312 176.013 174.700 0.002 0.000 1.004 104 T CA 0.437 62.538 62.100 0.002 0.000 1.069 104 T CB 0.944 69.813 68.868 0.002 0.000 1.005 104 T HN 0.370 nan 8.240 nan 0.000 0.472 105 G N 1.540 110.341 108.800 0.002 0.000 2.168 105 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.197 105 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.197 105 G C -0.322 174.579 174.900 0.002 0.000 0.997 105 G CA -0.249 44.852 45.100 0.002 0.000 0.658 105 G HN 0.632 nan 8.290 nan 0.000 0.513 106 E N 1.718 121.919 120.200 0.002 0.000 2.415 106 E HA 0.431 4.780 4.350 -0.001 0.000 0.263 106 E C 0.941 177.542 176.600 0.003 0.000 0.995 106 E CA 0.829 57.230 56.400 0.002 0.000 0.915 106 E CB 0.644 30.346 29.700 0.002 0.000 0.951 106 E HN 0.466 nan 8.360 nan 0.000 0.449 107 T N -0.246 114.309 114.554 0.002 0.000 2.949 107 T HA 0.678 5.027 4.350 -0.001 0.000 0.287 107 T C 0.867 175.569 174.700 0.003 0.000 1.034 107 T CA -0.312 61.790 62.100 0.003 0.000 1.018 107 T CB 1.697 70.566 68.868 0.002 0.000 1.135 107 T HN 0.690 nan 8.240 nan 0.000 0.532 108 G N 1.789 110.590 108.800 0.003 0.000 2.596 108 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.295 108 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.295 108 G C -1.850 173.052 174.900 0.003 0.000 1.240 108 G CA 0.113 45.215 45.100 0.003 0.000 0.985 108 G HN 0.765 nan 8.290 nan 0.000 0.555 109 P HA 0.133 nan 4.420 nan 0.000 0.229 109 P C 0.895 178.197 177.300 0.003 0.000 1.160 109 P CA 1.540 64.642 63.100 0.003 0.000 0.777 109 P CB -0.077 31.625 31.700 0.003 0.000 0.814 110 D N -0.077 120.324 120.400 0.003 0.000 2.224 110 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 110 D C 1.807 178.109 176.300 0.003 0.000 0.965 110 D CA 1.000 55.001 54.000 0.003 0.000 0.852 110 D CB -0.778 40.024 40.800 0.002 0.000 0.947 110 D HN 0.138 nan 8.370 nan 0.000 0.494 111 A N 0.448 123.270 122.820 0.003 0.000 2.178 111 A HA 0.194 4.514 4.320 -0.001 0.000 0.211 111 A C 1.239 178.825 177.584 0.004 0.000 1.157 111 A CA 0.023 52.062 52.037 0.003 0.000 0.780 111 A CB 0.137 19.139 19.000 0.004 0.000 0.828 111 A HN 0.053 nan 8.150 nan 0.000 0.476 112 V N 0.000 119.916 119.914 0.004 0.000 2.409 112 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 112 V CA 0.000 62.303 62.300 0.004 0.000 1.235 112 V CB 0.000 31.826 31.823 0.005 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556