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 1xmo_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 I N 1.307 121.862 120.570 -0.026 0.000 2.379 3 I HA 0.237 4.407 4.170 0.000 0.000 0.290 3 I C 0.996 177.104 176.117 -0.015 0.000 1.063 3 I CA -0.236 61.053 61.300 -0.017 0.000 1.351 3 I CB 0.812 38.802 38.000 -0.018 0.000 1.410 3 I HN 0.438 nan 8.210 nan 0.000 0.505 4 T N 2.447 116.995 114.554 -0.011 0.000 2.898 4 T HA 0.164 4.514 4.350 0.000 0.000 0.301 4 T C 1.086 175.782 174.700 -0.007 0.000 1.049 4 T CA -0.638 61.457 62.100 -0.009 0.000 1.095 4 T CB 1.093 69.957 68.868 -0.006 0.000 0.976 4 T HN 0.573 nan 8.240 nan 0.000 0.539 5 K N 1.056 121.452 120.400 -0.007 0.000 2.089 5 K HA -0.188 4.132 4.320 0.000 0.000 0.210 5 K C 2.228 178.826 176.600 -0.003 0.000 1.048 5 K CA 1.761 58.044 56.287 -0.006 0.000 0.926 5 K CB -0.160 32.337 32.500 -0.005 0.000 0.714 5 K HN 0.639 nan 8.250 nan 0.000 0.448 6 E N 1.501 121.700 120.200 -0.002 0.000 2.007 6 E HA -0.194 4.156 4.350 0.000 0.000 0.194 6 E C 1.981 178.584 176.600 0.005 0.000 0.999 6 E CA 1.035 57.436 56.400 0.001 0.000 0.811 6 E CB -0.520 29.181 29.700 0.001 0.000 0.762 6 E HN 0.253 nan 8.360 nan 0.000 0.450 7 E N 1.086 121.288 120.200 0.004 0.000 2.136 7 E HA -0.264 4.086 4.350 0.000 0.000 0.208 7 E C 2.000 178.607 176.600 0.011 0.000 1.035 7 E CA 1.589 57.993 56.400 0.008 0.000 0.838 7 E CB -0.268 29.433 29.700 0.003 0.000 0.748 7 E HN 0.306 nan 8.360 nan 0.000 0.459 8 K N 0.222 120.624 120.400 0.004 0.000 1.965 8 K HA -0.175 4.145 4.320 0.000 0.000 0.214 8 K C 2.212 178.818 176.600 0.011 0.000 1.046 8 K CA 1.351 57.639 56.287 0.003 0.000 0.944 8 K CB -0.053 32.443 32.500 -0.006 0.000 0.726 8 K HN -0.051 nan 8.250 nan 0.000 0.441 9 Q N 1.016 120.820 119.800 0.006 0.000 2.133 9 Q HA -0.255 4.085 4.340 0.000 0.000 0.208 9 Q C 2.006 178.018 176.000 0.019 0.000 0.991 9 Q CA 2.169 57.977 55.803 0.008 0.000 0.867 9 Q CB -0.393 28.346 28.738 0.003 0.000 0.911 9 Q HN 0.348 nan 8.270 nan 0.000 0.417 10 K N 0.593 121.005 120.400 0.021 0.000 2.044 10 K HA -0.132 4.188 4.320 0.000 0.000 0.210 10 K C 1.866 178.499 176.600 0.054 0.000 1.049 10 K CA 1.970 58.273 56.287 0.026 0.000 0.927 10 K CB -0.731 31.782 32.500 0.022 0.000 0.713 10 K HN 0.064 nan 8.250 nan 0.000 0.443 11 V N 1.087 121.048 119.914 0.079 0.000 2.453 11 V HA -0.140 3.980 4.120 0.000 0.000 0.247 11 V C 2.445 178.664 176.094 0.208 0.000 1.048 11 V CA 1.729 64.128 62.300 0.165 0.000 1.049 11 V CB -0.450 31.448 31.823 0.125 0.000 0.672 11 V HN 0.304 nan 8.190 nan 0.000 0.457 12 I N 0.131 120.760 120.570 0.099 0.000 2.076 12 I HA -0.296 3.874 4.170 0.000 0.000 0.237 12 I C 2.224 178.388 176.117 0.079 0.000 1.059 12 I CA 1.666 63.010 61.300 0.074 0.000 1.317 12 I CB -0.446 37.562 38.000 0.015 0.000 1.037 12 I HN 0.341 nan 8.210 nan 0.000 0.398 13 Q N 0.367 120.190 119.800 0.039 0.000 2.476 13 Q HA -0.179 4.161 4.340 0.000 0.000 0.215 13 Q C 1.144 177.147 176.000 0.005 0.000 0.966 13 Q CA 0.413 56.222 55.803 0.011 0.000 0.976 13 Q CB -0.037 28.700 28.738 -0.001 0.000 0.988 13 Q HN 0.420 nan 8.270 nan 0.000 0.526 14 E N -0.669 119.556 120.200 0.041 0.000 2.391 14 E HA 0.023 4.373 4.350 0.000 0.000 0.206 14 E C 0.516 176.992 176.600 -0.206 0.000 0.851 14 E CA 0.535 56.887 56.400 -0.081 0.000 1.059 14 E CB 0.167 29.819 29.700 -0.080 0.000 1.065 14 E HN 0.228 nan 8.360 nan 0.000 0.512 15 F N 1.028 120.955 119.950 -0.037 0.000 2.602 15 F HA 0.533 5.060 4.527 -0.000 0.000 0.284 15 F C 1.054 176.824 175.800 -0.050 0.000 1.111 15 F CA 0.164 58.143 58.000 -0.035 0.000 1.405 15 F CB -0.363 38.619 39.000 -0.031 0.000 1.121 15 F HN -0.007 nan 8.300 nan 0.000 0.603 16 A N 1.707 124.589 122.820 0.103 0.000 2.608 16 A HA -0.117 4.203 4.320 0.000 0.000 0.246 16 A C 1.537 179.079 177.584 -0.069 0.000 0.998 16 A CA -0.058 51.949 52.037 -0.050 0.000 0.796 16 A CB 0.152 19.072 19.000 -0.133 0.000 0.895 16 A HN 0.276 nan 8.150 nan 0.000 0.508 17 R N 0.986 121.430 120.500 -0.094 0.000 2.159 17 R HA -0.082 4.258 4.340 0.000 0.000 0.237 17 R C 0.030 176.431 176.300 0.169 0.000 1.131 17 R CA 1.634 57.773 56.100 0.065 0.000 0.982 17 R CB -0.906 29.524 30.300 0.216 0.000 0.868 17 R HN 0.978 nan 8.270 nan 0.000 0.453 18 F N -3.504 116.465 119.950 0.033 0.000 2.690 18 F HA 0.416 4.943 4.527 0.000 0.000 0.311 18 F C -3.060 172.754 175.800 0.023 0.000 1.111 18 F CA -3.379 54.635 58.000 0.023 0.000 1.003 18 F CB 0.566 39.579 39.000 0.021 0.000 1.283 18 F HN -0.299 nan 8.300 nan 0.000 0.442 19 P HA 0.250 nan 4.420 nan 0.000 0.252 19 P C 0.748 178.097 177.300 0.081 0.000 1.147 19 P CA 2.226 65.364 63.100 0.063 0.000 0.779 19 P CB 0.146 31.908 31.700 0.105 0.000 0.733 20 G N 2.444 111.200 108.800 -0.073 0.000 2.192 20 G HA2 -0.175 3.785 3.960 0.000 0.000 0.193 20 G HA3 -0.175 3.785 3.960 0.000 0.000 0.193 20 G C -0.115 174.655 174.900 -0.217 0.000 0.999 20 G CA -0.253 44.825 45.100 -0.038 0.000 0.659 20 G HN 0.624 nan 8.290 nan 0.000 0.503 21 D N 1.620 121.701 120.400 -0.531 0.000 2.393 21 D HA 0.517 5.157 4.640 0.000 0.000 0.232 21 D C 1.723 177.878 176.300 -0.242 0.000 1.192 21 D CA 0.713 54.368 54.000 -0.576 0.000 0.882 21 D CB 0.701 40.992 40.800 -0.849 0.000 1.038 21 D HN 0.271 nan 8.370 nan 0.000 0.499 22 T N -0.166 114.306 114.554 -0.136 0.000 3.004 22 T HA 0.156 4.506 4.350 0.000 0.000 0.243 22 T C 1.612 176.278 174.700 -0.056 0.000 1.020 22 T CA 0.304 62.360 62.100 -0.074 0.000 1.145 22 T CB -0.110 68.733 68.868 -0.042 0.000 0.876 22 T HN 0.267 nan 8.240 nan 0.000 0.449 23 G N 2.540 111.316 108.800 -0.040 0.000 3.591 23 G HA2 0.395 4.355 3.960 0.000 0.000 0.282 23 G HA3 0.395 4.355 3.960 0.000 0.000 0.282 23 G C 0.356 175.253 174.900 -0.005 0.000 1.238 23 G CA -0.094 44.994 45.100 -0.021 0.000 0.993 23 G HN 0.722 nan 8.290 nan 0.000 0.542 24 S N -1.131 114.559 115.700 -0.015 0.000 2.603 24 S HA 0.187 4.657 4.470 0.000 0.000 0.268 24 S C 1.503 176.123 174.600 0.032 0.000 1.317 24 S CA 0.266 58.480 58.200 0.024 0.000 1.012 24 S CB 1.322 64.529 63.200 0.011 0.000 0.926 24 S HN 0.012 nan 8.310 nan 0.000 0.539 25 T N 2.076 116.677 114.554 0.079 0.000 2.946 25 T HA -0.071 4.279 4.350 0.000 0.000 0.271 25 T C 1.114 175.843 174.700 0.048 0.000 1.104 25 T CA 1.932 64.088 62.100 0.094 0.000 1.114 25 T CB -0.376 68.603 68.868 0.184 0.000 0.867 25 T HN 0.734 nan 8.240 nan 0.000 0.513 26 E N 0.476 120.696 120.200 0.033 0.000 2.038 26 E HA 0.062 4.412 4.350 0.000 0.000 0.190 26 E C 2.440 178.964 176.600 -0.127 0.000 0.967 26 E CA 0.309 56.704 56.400 -0.009 0.000 0.816 26 E CB -0.826 28.930 29.700 0.094 0.000 0.784 26 E HN 0.131 nan 8.360 nan 0.000 0.456 27 V N 1.841 121.713 119.914 -0.070 0.000 2.242 27 V HA -0.442 3.678 4.120 0.000 0.000 0.257 27 V C 2.307 178.302 176.094 -0.165 0.000 1.073 27 V CA 2.474 64.708 62.300 -0.110 0.000 1.058 27 V CB -0.941 30.852 31.823 -0.051 0.000 0.664 27 V HN 0.311 nan 8.190 nan 0.000 0.451 28 Q N -0.706 119.034 119.800 -0.099 0.000 1.967 28 Q HA -0.236 4.104 4.340 0.000 0.000 0.210 28 Q C 2.331 178.256 176.000 -0.125 0.000 1.005 28 Q CA 2.481 58.231 55.803 -0.088 0.000 0.862 28 Q CB -0.661 28.051 28.738 -0.044 0.000 0.939 28 Q HN 0.558 nan 8.270 nan 0.000 0.417 29 V N 1.194 121.035 119.914 -0.120 0.000 2.222 29 V HA -0.391 3.729 4.120 0.000 0.000 0.252 29 V C 2.364 178.316 176.094 -0.236 0.000 1.060 29 V CA 2.199 64.417 62.300 -0.137 0.000 1.027 29 V CB -1.286 30.471 31.823 -0.110 0.000 0.644 29 V HN 0.554 nan 8.190 nan 0.000 0.448 30 A N -0.516 122.036 122.820 -0.447 0.000 1.859 30 A HA -0.293 4.027 4.320 0.000 0.000 0.218 30 A C 2.166 179.539 177.584 -0.351 0.000 1.209 30 A CA 2.569 54.204 52.037 -0.669 0.000 0.639 30 A CB -0.935 17.088 19.000 -1.630 0.000 0.835 30 A HN 0.425 nan 8.150 nan 0.000 0.450 31 L N -0.305 120.752 121.223 -0.278 0.000 1.997 31 L HA -0.255 4.085 4.340 0.000 0.000 0.227 31 L C 2.566 179.371 176.870 -0.110 0.000 1.087 31 L CA 2.172 56.924 54.840 -0.146 0.000 0.797 31 L CB -0.891 41.103 42.059 -0.109 0.000 0.902 31 L HN 0.508 nan 8.230 nan 0.000 0.441 32 L N -1.459 119.701 121.223 -0.104 0.000 1.963 32 L HA -0.361 3.979 4.340 0.000 0.000 0.220 32 L C 2.316 179.143 176.870 -0.071 0.000 1.076 32 L CA 2.397 57.192 54.840 -0.074 0.000 0.772 32 L CB -1.225 40.794 42.059 -0.066 0.000 0.892 32 L HN 0.361 nan 8.230 nan 0.000 0.435 33 T N 0.382 114.884 114.554 -0.088 0.000 2.755 33 T HA -0.301 4.049 4.350 0.000 0.000 0.266 33 T C 1.745 176.415 174.700 -0.051 0.000 1.041 33 T CA 1.683 63.741 62.100 -0.070 0.000 1.147 33 T CB -0.364 68.450 68.868 -0.090 0.000 0.847 33 T HN 0.268 nan 8.240 nan 0.000 0.478 34 L N 0.526 121.715 121.223 -0.058 0.000 1.961 34 L HA -0.079 4.261 4.340 0.000 0.000 0.209 34 L C 2.847 179.700 176.870 -0.028 0.000 1.075 34 L CA 1.532 56.352 54.840 -0.034 0.000 0.749 34 L CB -0.332 41.707 42.059 -0.034 0.000 0.890 34 L HN 0.136 nan 8.230 nan 0.000 0.433 35 R N -0.158 120.322 120.500 -0.034 0.000 2.154 35 R HA -0.226 4.114 4.340 0.000 0.000 0.248 35 R C 2.100 178.386 176.300 -0.023 0.000 1.155 35 R CA 1.830 57.913 56.100 -0.028 0.000 0.979 35 R CB -0.428 29.854 30.300 -0.031 0.000 0.869 35 R HN 0.499 nan 8.270 nan 0.000 0.452 36 I N 0.459 121.012 120.570 -0.028 0.000 2.141 36 I HA -0.248 3.922 4.170 0.000 0.000 0.236 36 I C 1.715 177.822 176.117 -0.016 0.000 1.071 36 I CA 1.303 62.587 61.300 -0.026 0.000 1.345 36 I CB -0.426 37.554 38.000 -0.033 0.000 1.066 36 I HN 0.250 nan 8.210 nan 0.000 0.406 37 N N 0.203 118.895 118.700 -0.014 0.000 2.334 37 N HA -0.192 4.548 4.740 0.000 0.000 0.187 37 N C 1.855 177.368 175.510 0.005 0.000 1.016 37 N CA 0.573 53.621 53.050 -0.004 0.000 0.879 37 N CB 0.082 38.568 38.487 -0.002 0.000 0.965 37 N HN 0.230 nan 8.380 nan 0.000 0.438 38 R N 1.408 121.910 120.500 0.003 0.000 2.072 38 R HA -0.031 4.309 4.340 0.000 0.000 0.221 38 R C 2.313 178.634 176.300 0.034 0.000 1.166 38 R CA 0.629 56.736 56.100 0.011 0.000 0.917 38 R CB -1.362 28.936 30.300 -0.003 0.000 0.815 38 R HN 0.239 nan 8.270 nan 0.000 0.444 39 L N 1.433 122.678 121.223 0.037 0.000 2.151 39 L HA -0.248 4.092 4.340 0.000 0.000 0.215 39 L C 1.929 178.839 176.870 0.067 0.000 1.084 39 L CA 1.798 56.690 54.840 0.087 0.000 0.764 39 L CB -0.268 41.827 42.059 0.060 0.000 0.891 39 L HN 0.132 nan 8.230 nan 0.000 0.435 40 S N -0.554 115.160 115.700 0.024 0.000 2.442 40 S HA -0.192 4.278 4.470 0.000 0.000 0.236 40 S C 1.633 176.249 174.600 0.026 0.000 1.007 40 S CA 1.384 59.590 58.200 0.009 0.000 0.965 40 S CB -0.145 63.054 63.200 -0.000 0.000 0.773 40 S HN 0.514 nan 8.310 nan 0.000 0.504 41 E N 1.105 121.333 120.200 0.047 0.000 2.030 41 E HA -0.080 4.270 4.350 0.000 0.000 0.189 41 E C 1.846 178.498 176.600 0.087 0.000 0.974 41 E CA 1.088 57.523 56.400 0.057 0.000 0.807 41 E CB -0.477 29.256 29.700 0.054 0.000 0.771 41 E HN 0.579 nan 8.360 nan 0.000 0.451 42 H N 0.505 119.573 119.070 -0.003 0.000 2.362 42 H HA -0.138 4.418 4.556 0.000 0.000 0.294 42 H C 1.751 177.099 175.328 0.034 0.000 1.113 42 H CA 2.221 58.249 56.048 -0.033 0.000 1.253 42 H CB -0.465 29.239 29.762 -0.097 0.000 1.363 42 H HN 0.204 nan 8.280 nan 0.000 0.494 43 L N -0.061 121.032 121.223 -0.217 0.000 2.291 43 L HA -0.068 4.272 4.340 0.000 0.000 0.214 43 L C 2.646 179.486 176.870 -0.051 0.000 1.120 43 L CA 1.163 55.874 54.840 -0.216 0.000 0.799 43 L CB -0.410 41.600 42.059 -0.081 0.000 0.925 43 L HN 0.322 nan 8.230 nan 0.000 0.446 44 K N 0.171 120.570 120.400 -0.000 0.000 2.209 44 K HA -0.135 4.185 4.320 0.000 0.000 0.204 44 K C 1.704 178.323 176.600 0.031 0.000 1.048 44 K CA 1.048 57.349 56.287 0.023 0.000 0.940 44 K CB 0.237 32.757 32.500 0.032 0.000 0.729 44 K HN 0.119 nan 8.250 nan 0.000 0.451 45 V N 0.211 120.167 119.914 0.071 0.000 2.403 45 V HA -0.096 4.024 4.120 0.000 0.000 0.228 45 V C 0.508 176.618 176.094 0.027 0.000 1.082 45 V CA 0.868 63.226 62.300 0.097 0.000 1.073 45 V CB -0.644 31.358 31.823 0.300 0.000 0.696 45 V HN 0.275 nan 8.190 nan 0.000 0.485 46 H N 1.554 120.550 119.070 -0.123 0.000 4.163 46 H HA 0.097 4.653 4.556 0.000 0.000 0.214 46 H C 1.217 176.444 175.328 -0.168 0.000 1.465 46 H CA 0.025 55.985 56.048 -0.146 0.000 1.517 46 H CB -0.894 28.765 29.762 -0.171 0.000 1.790 46 H HN 0.370 nan 8.280 nan 0.000 0.743 47 K N 1.104 121.478 120.400 -0.043 0.000 2.209 47 K HA -0.162 4.158 4.320 0.000 0.000 0.204 47 K C 1.929 178.467 176.600 -0.103 0.000 1.048 47 K CA 0.933 57.199 56.287 -0.035 0.000 0.940 47 K CB 0.218 32.706 32.500 -0.019 0.000 0.729 47 K HN 0.333 nan 8.250 nan 0.000 0.451 48 K N 1.482 121.785 120.400 -0.161 0.000 2.365 48 K HA -0.117 4.203 4.320 0.000 0.000 0.199 48 K C 0.363 176.699 176.600 -0.440 0.000 1.045 48 K CA 0.652 56.736 56.287 -0.339 0.000 0.962 48 K CB 0.126 32.508 32.500 -0.196 0.000 0.759 48 K HN -0.071 nan 8.250 nan 0.000 0.469 49 D N 1.372 121.672 120.400 -0.167 0.000 2.597 49 D HA -0.058 4.582 4.640 0.000 0.000 0.228 49 D C 0.709 177.052 176.300 0.072 0.000 1.120 49 D CA 0.113 54.096 54.000 -0.027 0.000 1.083 49 D CB 0.016 40.848 40.800 0.053 0.000 1.116 49 D HN 0.240 nan 8.370 nan 0.000 0.487 50 H N 1.469 120.627 119.070 0.146 0.000 2.321 50 H HA -0.118 4.438 4.556 0.000 0.000 0.300 50 H C 1.368 176.790 175.328 0.156 0.000 1.087 50 H CA 1.257 57.370 56.048 0.109 0.000 1.319 50 H CB -0.258 29.538 29.762 0.056 0.000 1.379 50 H HN 0.536 nan 8.280 nan 0.000 0.501 51 H N 0.450 119.635 119.070 0.192 0.000 2.289 51 H HA -0.109 4.447 4.556 0.000 0.000 0.296 51 H C 2.553 177.966 175.328 0.141 0.000 1.091 51 H CA 1.739 57.870 56.048 0.138 0.000 1.274 51 H CB -0.380 29.441 29.762 0.098 0.000 1.364 51 H HN 0.156 nan 8.280 nan 0.000 0.490 52 S N -0.329 115.536 115.700 0.276 0.000 2.374 52 S HA -0.271 4.199 4.470 0.000 0.000 0.227 52 S C 2.046 176.754 174.600 0.180 0.000 1.037 52 S CA 1.375 59.700 58.200 0.208 0.000 1.024 52 S CB -0.410 62.945 63.200 0.258 0.000 0.861 52 S HN 0.590 nan 8.310 nan 0.000 0.456 53 H N 2.153 121.284 119.070 0.102 0.000 2.265 53 H HA -0.145 4.411 4.556 0.000 0.000 0.293 53 H C 2.373 177.727 175.328 0.043 0.000 1.089 53 H CA 2.292 58.381 56.048 0.067 0.000 1.244 53 H CB -0.424 29.386 29.762 0.081 0.000 1.355 53 H HN 0.334 nan 8.280 nan 0.000 0.485 54 R N 0.294 120.972 120.500 0.297 0.000 2.170 54 R HA -0.119 4.221 4.340 0.000 0.000 0.242 54 R C 2.563 178.898 176.300 0.058 0.000 1.145 54 R CA 1.470 57.670 56.100 0.167 0.000 0.984 54 R CB -0.612 29.733 30.300 0.076 0.000 0.869 54 R HN 0.446 nan 8.270 nan 0.000 0.455 55 G N 1.320 110.152 108.800 0.054 0.000 2.421 55 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 55 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 55 G C 1.311 176.201 174.900 -0.017 0.000 1.171 55 G CA 0.812 45.927 45.100 0.024 0.000 0.775 55 G HN 0.396 nan 8.290 nan 0.000 0.543 56 L N -0.176 121.009 121.223 -0.063 0.000 2.156 56 L HA 0.202 4.542 4.340 0.000 0.000 0.208 56 L C 2.291 179.079 176.870 -0.137 0.000 1.095 56 L CA 1.235 56.004 54.840 -0.119 0.000 0.770 56 L CB -0.464 41.477 42.059 -0.197 0.000 0.914 56 L HN 0.089 nan 8.230 nan 0.000 0.439 57 L N -0.623 120.510 121.223 -0.150 0.000 2.353 57 L HA -0.094 4.246 4.340 0.000 0.000 0.220 57 L C 2.133 178.988 176.870 -0.025 0.000 1.133 57 L CA 1.700 56.498 54.840 -0.071 0.000 0.798 57 L CB -0.529 41.556 42.059 0.043 0.000 0.922 57 L HN 0.414 nan 8.230 nan 0.000 0.445 58 M N -2.929 116.658 119.600 -0.023 0.000 2.447 58 M HA -0.051 4.429 4.480 0.000 0.000 0.266 58 M C 2.105 178.394 176.300 -0.018 0.000 1.120 58 M CA 0.906 56.199 55.300 -0.012 0.000 1.166 58 M CB -0.138 32.459 32.600 -0.005 0.000 1.349 58 M HN 0.128 nan 8.290 nan 0.000 0.463 59 M N -0.104 119.479 119.600 -0.027 0.000 2.086 59 M HA -0.173 4.307 4.480 0.000 0.000 0.261 59 M C 2.215 178.499 176.300 -0.026 0.000 1.067 59 M CA 1.322 56.605 55.300 -0.027 0.000 1.116 59 M CB -0.641 31.939 32.600 -0.033 0.000 1.348 59 M HN 0.084 nan 8.290 nan 0.000 0.407 60 V N 0.651 120.546 119.914 -0.032 0.000 2.332 60 V HA -0.234 3.886 4.120 0.000 0.000 0.248 60 V C 2.553 178.642 176.094 -0.009 0.000 1.055 60 V CA 2.262 64.548 62.300 -0.023 0.000 1.038 60 V CB -1.571 30.235 31.823 -0.029 0.000 0.651 60 V HN 0.648 nan 8.190 nan 0.000 0.450 61 G N -1.036 107.759 108.800 -0.008 0.000 2.552 61 G HA2 -0.389 3.571 3.960 0.000 0.000 0.216 61 G HA3 -0.389 3.571 3.960 0.000 0.000 0.216 61 G C 1.426 176.327 174.900 0.002 0.000 1.240 61 G CA 1.085 46.185 45.100 0.000 0.000 0.796 61 G HN 0.473 nan 8.290 nan 0.000 0.568 62 Q N 0.335 120.132 119.800 -0.005 0.000 2.242 62 Q HA -0.182 4.158 4.340 0.000 0.000 0.211 62 Q C 2.403 178.403 176.000 0.000 0.000 0.992 62 Q CA 2.215 58.014 55.803 -0.006 0.000 0.889 62 Q CB -0.347 28.383 28.738 -0.014 0.000 0.913 62 Q HN 0.611 nan 8.270 nan 0.000 0.422 63 R N -0.390 120.109 120.500 -0.001 0.000 2.055 63 R HA -0.094 4.246 4.340 0.000 0.000 0.228 63 R C 2.404 178.722 176.300 0.030 0.000 1.143 63 R CA 1.530 57.633 56.100 0.004 0.000 0.945 63 R CB -0.260 30.035 30.300 -0.009 0.000 0.841 63 R HN 0.424 nan 8.270 nan 0.000 0.429 64 R N 0.078 120.597 120.500 0.032 0.000 2.120 64 R HA -0.161 4.179 4.340 0.000 0.000 0.234 64 R C 2.205 178.541 176.300 0.060 0.000 1.123 64 R CA 1.650 57.782 56.100 0.053 0.000 0.975 64 R CB -0.558 29.767 30.300 0.041 0.000 0.866 64 R HN 0.179 nan 8.270 nan 0.000 0.446 65 R N 1.145 121.671 120.500 0.043 0.000 2.096 65 R HA 0.002 4.342 4.340 0.000 0.000 0.235 65 R C 2.334 178.681 176.300 0.078 0.000 1.127 65 R CA 1.144 57.271 56.100 0.045 0.000 0.968 65 R CB -0.177 30.136 30.300 0.021 0.000 0.861 65 R HN 0.270 nan 8.270 nan 0.000 0.440 66 L N 0.272 121.541 121.223 0.077 0.000 2.005 66 L HA -0.198 4.142 4.340 0.000 0.000 0.207 66 L C 2.415 179.401 176.870 0.194 0.000 1.072 66 L CA 1.276 56.191 54.840 0.125 0.000 0.744 66 L CB -0.555 41.553 42.059 0.083 0.000 0.895 66 L HN 0.272 nan 8.230 nan 0.000 0.433 67 L N -0.288 121.031 121.223 0.161 0.000 1.971 67 L HA -0.309 4.031 4.340 0.000 0.000 0.215 67 L C 2.840 179.784 176.870 0.124 0.000 1.072 67 L CA 1.637 56.613 54.840 0.226 0.000 0.758 67 L CB -0.619 41.605 42.059 0.275 0.000 0.889 67 L HN 0.290 nan 8.230 nan 0.000 0.433 68 R N -0.831 119.715 120.500 0.077 0.000 2.153 68 R HA -0.304 4.036 4.340 0.000 0.000 0.252 68 R C 2.391 178.691 176.300 0.001 0.000 1.158 68 R CA 2.392 58.490 56.100 -0.002 0.000 0.975 68 R CB -0.550 29.769 30.300 0.031 0.000 0.871 68 R HN 0.442 nan 8.270 nan 0.000 0.450 69 Y N 0.248 120.530 120.300 -0.030 0.000 2.337 69 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 69 Y C 1.774 177.664 175.900 -0.017 0.000 1.123 69 Y CA 0.999 59.086 58.100 -0.023 0.000 1.201 69 Y CB -0.148 38.311 38.460 -0.002 0.000 1.011 69 Y HN 0.150 nan 8.280 nan 0.000 0.545 70 L N 1.124 122.281 121.223 -0.111 0.000 1.988 70 L HA -0.165 4.175 4.340 0.000 0.000 0.207 70 L C 2.510 179.252 176.870 -0.213 0.000 1.071 70 L CA 2.386 57.141 54.840 -0.142 0.000 0.744 70 L CB -1.403 40.755 42.059 0.165 0.000 0.893 70 L HN 0.437 nan 8.230 nan 0.000 0.433 71 Q N -0.836 118.747 119.800 -0.362 0.000 2.389 71 Q HA -0.280 4.060 4.340 0.000 0.000 0.213 71 Q C 2.153 177.939 176.000 -0.358 0.000 0.989 71 Q CA 1.728 57.129 55.803 -0.670 0.000 0.891 71 Q CB 0.002 27.972 28.738 -1.280 0.000 0.923 71 Q HN 0.524 nan 8.270 nan 0.000 0.455 72 R N -0.510 119.806 120.500 -0.306 0.000 2.041 72 R HA -0.050 4.290 4.340 0.000 0.000 0.221 72 R C 1.941 178.099 176.300 -0.238 0.000 1.196 72 R CA 0.939 56.898 56.100 -0.234 0.000 0.969 72 R CB 0.015 30.198 30.300 -0.195 0.000 0.858 72 R HN 0.135 nan 8.270 nan 0.000 0.444 73 E N 1.031 121.005 120.200 -0.377 0.000 2.019 73 E HA -0.187 4.163 4.350 0.000 0.000 0.208 73 E C 0.013 176.515 176.600 -0.163 0.000 1.030 73 E CA 1.368 57.592 56.400 -0.294 0.000 0.856 73 E CB -0.340 29.088 29.700 -0.453 0.000 0.781 73 E HN 0.360 nan 8.360 nan 0.000 0.471 74 D N -0.006 120.309 120.400 -0.141 0.000 2.432 74 D HA 0.091 4.731 4.640 0.000 0.000 0.265 74 D C -1.928 174.368 176.300 -0.006 0.000 1.160 74 D CA -1.964 52.005 54.000 -0.052 0.000 0.911 74 D CB 1.175 41.965 40.800 -0.017 0.000 1.052 74 D HN -0.129 nan 8.370 nan 0.000 0.508 75 P HA -0.198 nan 4.420 nan 0.000 0.222 75 P C 0.973 178.348 177.300 0.125 0.000 1.142 75 P CA 0.882 64.007 63.100 0.041 0.000 0.788 75 P CB 0.720 32.417 31.700 -0.004 0.000 0.767 76 E N 1.434 121.679 120.200 0.074 0.000 2.004 76 E HA -0.150 4.200 4.350 0.000 0.000 0.192 76 E C 2.285 178.932 176.600 0.079 0.000 0.987 76 E CA 1.351 57.791 56.400 0.067 0.000 0.822 76 E CB -0.998 28.726 29.700 0.040 0.000 0.779 76 E HN -0.015 nan 8.360 nan 0.000 0.458 77 R N -0.902 119.641 120.500 0.073 0.000 2.140 77 R HA -0.245 4.095 4.340 0.000 0.000 0.250 77 R C 2.490 178.841 176.300 0.085 0.000 1.150 77 R CA 1.858 58.001 56.100 0.073 0.000 0.966 77 R CB -0.850 29.495 30.300 0.075 0.000 0.869 77 R HN 0.352 nan 8.270 nan 0.000 0.445 78 Y N 1.520 121.820 120.300 -0.000 0.000 2.036 78 Y HA -0.264 4.286 4.550 0.000 0.000 0.273 78 Y C 2.189 178.096 175.900 0.012 0.000 1.135 78 Y CA 1.679 59.779 58.100 0.000 0.000 1.106 78 Y CB -0.351 38.097 38.460 -0.019 0.000 0.976 78 Y HN -0.133 nan 8.280 nan 0.000 0.483 79 R N 0.277 120.780 120.500 0.006 0.000 2.276 79 R HA -0.218 4.122 4.340 0.000 0.000 0.243 79 R C 2.189 178.423 176.300 -0.110 0.000 1.161 79 R CA 0.861 56.911 56.100 -0.083 0.000 1.007 79 R CB -0.537 29.794 30.300 0.052 0.000 0.867 79 R HN 0.519 nan 8.270 nan 0.000 0.472 80 A N 0.925 123.704 122.820 -0.069 0.000 1.843 80 A HA -0.018 4.302 4.320 0.000 0.000 0.213 80 A C 2.039 179.601 177.584 -0.038 0.000 1.239 80 A CA 0.342 52.359 52.037 -0.032 0.000 0.606 80 A CB -0.599 18.407 19.000 0.011 0.000 0.903 80 A HN 0.185 nan 8.150 nan 0.000 0.455 81 L N -0.102 121.103 121.223 -0.031 0.000 2.085 81 L HA -0.299 4.041 4.340 0.000 0.000 0.218 81 L C 2.498 179.346 176.870 -0.037 0.000 1.080 81 L CA 1.745 56.591 54.840 0.010 0.000 0.776 81 L CB -0.499 41.543 42.059 -0.029 0.000 0.891 81 L HN 0.477 nan 8.230 nan 0.000 0.437 82 I N -0.585 119.882 120.570 -0.172 0.000 2.072 82 I HA -0.359 3.811 4.170 0.000 0.000 0.235 82 I C 2.542 178.616 176.117 -0.071 0.000 1.058 82 I CA 1.731 62.933 61.300 -0.164 0.000 1.320 82 I CB -0.521 37.309 38.000 -0.284 0.000 1.047 82 I HN 0.316 nan 8.210 nan 0.000 0.397 83 E N 1.381 121.539 120.200 -0.071 0.000 2.147 83 E HA -0.335 4.015 4.350 0.000 0.000 0.199 83 E C 2.186 178.783 176.600 -0.005 0.000 1.005 83 E CA 1.808 58.188 56.400 -0.033 0.000 0.810 83 E CB -0.031 29.651 29.700 -0.031 0.000 0.736 83 E HN 0.310 nan 8.360 nan 0.000 0.460 84 K N -0.173 120.237 120.400 0.016 0.000 2.025 84 K HA -0.106 4.214 4.320 0.000 0.000 0.207 84 K C 1.623 178.289 176.600 0.109 0.000 1.049 84 K CA 0.930 57.250 56.287 0.054 0.000 0.933 84 K CB 0.043 32.606 32.500 0.105 0.000 0.714 84 K HN 0.069 nan 8.250 nan 0.000 0.438 85 L N -1.514 119.783 121.223 0.125 0.000 2.635 85 L HA 0.213 4.553 4.340 0.000 0.000 0.144 85 L C 1.008 177.904 176.870 0.043 0.000 1.632 85 L CA 0.054 54.959 54.840 0.108 0.000 2.943 85 L CB 0.033 42.119 42.059 0.045 0.000 3.002 85 L HN 0.221 nan 8.230 nan 0.000 0.812 86 G N 0.114 108.923 108.800 0.016 0.000 4.412 86 G HA2 0.563 4.523 3.960 0.000 0.000 0.262 86 G HA3 0.563 4.523 3.960 0.000 0.000 0.262 86 G C -0.707 174.188 174.900 -0.007 0.000 1.142 86 G CA -0.181 44.921 45.100 0.005 0.000 0.783 86 G HN 0.171 nan 8.290 nan 0.000 0.533 87 I N -0.803 119.755 120.570 -0.020 0.000 3.264 87 I HA 0.574 4.744 4.170 0.000 0.000 0.309 87 I C 0.715 176.820 176.117 -0.020 0.000 1.099 87 I CA -1.428 59.860 61.300 -0.021 0.000 0.989 87 I CB 1.742 39.723 38.000 -0.031 0.000 1.250 87 I HN 0.060 nan 8.210 nan 0.000 0.478 88 R N 0.458 120.955 120.500 -0.006 0.000 3.951 88 R HA -0.138 4.202 4.340 0.000 0.000 0.352 88 R C -0.268 176.034 176.300 0.004 0.000 1.178 88 R CA 0.736 56.838 56.100 0.004 0.000 0.949 88 R CB -2.539 27.758 30.300 -0.005 0.000 1.452 88 R HN 1.132 nan 8.270 nan 0.000 0.540 89 G N 0.000 108.802 108.800 0.003 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.102 45.100 0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925