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 2nuu_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRQK GHAELYRGAE DATA SEQUENCE YSVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.992 122.399 120.400 0.012 0.000 2.328 2 K HA 0.800 5.119 4.320 -0.002 0.000 0.246 2 K C -1.441 175.170 176.600 0.018 0.000 0.955 2 K CA -0.893 55.403 56.287 0.016 0.000 0.817 2 K CB 3.034 35.544 32.500 0.017 0.000 1.208 2 K HN 0.687 nan 8.250 nan 0.000 0.432 3 L N 1.764 123.001 121.223 0.023 0.000 2.372 3 L HA 0.352 4.691 4.340 -0.002 0.000 0.273 3 L C -1.418 175.476 176.870 0.040 0.000 0.989 3 L CA -0.640 54.215 54.840 0.026 0.000 0.841 3 L CB 1.678 43.749 42.059 0.019 0.000 1.225 3 L HN 0.277 nan 8.230 nan 0.000 0.414 4 V N 4.058 123.997 119.914 0.043 0.000 2.370 4 V HA 0.527 4.645 4.120 -0.002 0.000 0.283 4 V C 0.234 176.373 176.094 0.074 0.000 1.023 4 V CA -0.342 61.996 62.300 0.063 0.000 0.857 4 V CB 1.492 33.344 31.823 0.049 0.000 0.985 4 V HN 0.821 nan 8.190 nan 0.000 0.443 5 T N 4.704 119.332 114.554 0.122 0.000 2.824 5 T HA 0.648 4.997 4.350 -0.002 0.000 0.280 5 T C -0.408 174.423 174.700 0.218 0.000 0.995 5 T CA -0.385 61.790 62.100 0.125 0.000 1.009 5 T CB 1.630 70.536 68.868 0.063 0.000 0.955 5 T HN 0.374 nan 8.240 nan 0.000 0.452 6 V N 4.387 124.392 119.914 0.151 0.000 2.525 6 V HA 0.465 4.583 4.120 -0.002 0.000 0.299 6 V C -0.474 175.696 176.094 0.127 0.000 1.034 6 V CA -0.782 61.611 62.300 0.156 0.000 0.863 6 V CB 1.592 33.463 31.823 0.080 0.000 0.999 6 V HN 0.808 nan 8.190 nan 0.000 0.423 7 I N 6.673 127.352 120.570 0.182 0.000 2.321 7 I HA 0.620 4.789 4.170 -0.002 0.000 0.291 7 I C -0.180 175.976 176.117 0.065 0.000 0.998 7 I CA -0.138 61.236 61.300 0.123 0.000 1.227 7 I CB 1.093 39.203 38.000 0.182 0.000 1.368 7 I HN 0.660 nan 8.210 nan 0.000 0.466 8 I N 2.490 123.066 120.570 0.009 0.000 3.279 8 I HA 0.517 4.686 4.170 -0.002 0.000 0.315 8 I C -0.915 175.135 176.117 -0.111 0.000 1.187 8 I CA -1.322 59.946 61.300 -0.053 0.000 0.953 8 I CB 1.527 39.482 38.000 -0.075 0.000 1.279 8 I HN 0.229 nan 8.210 nan 0.000 0.465 9 K N 1.862 122.127 120.400 -0.225 0.000 2.350 9 K HA 0.235 4.554 4.320 -0.002 0.000 0.279 9 K C -1.914 174.424 176.600 -0.436 0.000 1.027 9 K CA -1.184 54.887 56.287 -0.361 0.000 0.969 9 K CB 0.740 32.862 32.500 -0.629 0.000 0.954 9 K HN 0.366 nan 8.250 nan 0.000 0.474 10 P HA -0.207 nan 4.420 nan 0.000 0.216 10 P C 0.979 178.216 177.300 -0.104 0.000 1.153 10 P CA 1.376 64.406 63.100 -0.117 0.000 0.858 10 P CB -0.051 31.652 31.700 0.005 0.000 0.789 11 F N -1.242 118.713 119.950 0.009 0.000 2.365 11 F HA 0.055 4.581 4.527 -0.002 0.000 0.300 11 F C 1.341 177.146 175.800 0.007 0.000 1.090 11 F CA 0.825 58.828 58.000 0.006 0.000 1.408 11 F CB -1.115 37.885 39.000 -0.000 0.000 1.060 11 F HN -0.284 nan 8.300 nan 0.000 0.534 12 K N 1.860 122.064 120.400 -0.326 0.000 2.551 12 K HA 0.123 4.442 4.320 -0.002 0.000 0.204 12 K C 1.685 178.246 176.600 -0.064 0.000 1.033 12 K CA -0.050 56.161 56.287 -0.127 0.000 1.187 12 K CB -0.083 32.273 32.500 -0.239 0.000 0.900 12 K HN 0.399 nan 8.250 nan 0.000 0.499 13 L N 0.532 121.732 121.223 -0.038 0.000 2.049 13 L HA -0.071 4.268 4.340 -0.002 0.000 0.203 13 L C 1.912 178.788 176.870 0.010 0.000 1.074 13 L CA 1.701 56.531 54.840 -0.016 0.000 0.749 13 L CB -0.149 41.904 42.059 -0.009 0.000 0.907 13 L HN 0.221 nan 8.230 nan 0.000 0.439 14 E N 0.576 120.793 120.200 0.028 0.000 2.160 14 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 14 E C 1.601 178.220 176.600 0.032 0.000 0.991 14 E CA 1.693 58.112 56.400 0.031 0.000 0.810 14 E CB 0.063 29.787 29.700 0.040 0.000 0.742 14 E HN 0.660 nan 8.360 nan 0.000 0.466 15 D N -0.591 119.831 120.400 0.038 0.000 2.103 15 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 15 D C 2.107 178.425 176.300 0.029 0.000 0.978 15 D CA 0.845 54.869 54.000 0.039 0.000 0.829 15 D CB -0.212 40.620 40.800 0.054 0.000 0.981 15 D HN 0.007 nan 8.370 nan 0.000 0.464 16 V N 0.585 120.512 119.914 0.022 0.000 2.295 16 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 16 V C 2.460 178.564 176.094 0.016 0.000 1.049 16 V CA 1.513 63.824 62.300 0.017 0.000 1.024 16 V CB -0.475 31.354 31.823 0.009 0.000 0.648 16 V HN 0.147 nan 8.190 nan 0.000 0.447 17 R N -0.268 120.241 120.500 0.015 0.000 2.105 17 R HA -0.189 4.149 4.340 -0.002 0.000 0.239 17 R C 2.256 178.565 176.300 0.015 0.000 1.135 17 R CA 1.726 57.835 56.100 0.014 0.000 0.967 17 R CB -0.125 30.183 30.300 0.013 0.000 0.861 17 R HN 0.602 nan 8.270 nan 0.000 0.442 18 E N -0.892 119.318 120.200 0.018 0.000 2.285 18 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 18 E C 1.644 178.254 176.600 0.017 0.000 0.997 18 E CA 0.632 57.042 56.400 0.018 0.000 0.845 18 E CB 0.210 29.922 29.700 0.020 0.000 0.782 18 E HN 0.371 nan 8.360 nan 0.000 0.491 19 A N 0.688 123.519 122.820 0.018 0.000 1.970 19 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 19 A C 1.962 179.555 177.584 0.014 0.000 1.170 19 A CA 0.660 52.707 52.037 0.017 0.000 0.645 19 A CB -0.120 18.892 19.000 0.020 0.000 0.816 19 A HN 0.114 nan 8.150 nan 0.000 0.447 20 L N 0.614 121.845 121.223 0.014 0.000 2.156 20 L HA -0.071 4.267 4.340 -0.002 0.000 0.208 20 L C 2.833 179.709 176.870 0.011 0.000 1.095 20 L CA 2.225 57.073 54.840 0.012 0.000 0.770 20 L CB -0.745 41.321 42.059 0.013 0.000 0.914 20 L HN 0.575 nan 8.230 nan 0.000 0.439 21 S N -2.435 113.272 115.700 0.011 0.000 2.453 21 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 21 S C 2.004 176.610 174.600 0.009 0.000 1.005 21 S CA 1.019 59.225 58.200 0.010 0.000 0.949 21 S CB -0.361 62.845 63.200 0.011 0.000 0.774 21 S HN 0.376 nan 8.310 nan 0.000 0.510 22 S N 2.690 118.396 115.700 0.010 0.000 2.383 22 S HA 0.094 4.563 4.470 -0.002 0.000 0.227 22 S C 1.641 176.245 174.600 0.007 0.000 1.026 22 S CA 1.274 59.479 58.200 0.009 0.000 0.981 22 S CB -0.654 62.552 63.200 0.010 0.000 0.818 22 S HN 0.866 nan 8.310 nan 0.000 0.472 23 I N -1.288 119.287 120.570 0.007 0.000 3.858 23 I HA 0.516 4.685 4.170 -0.002 0.000 0.325 23 I C 1.131 177.251 176.117 0.006 0.000 1.403 23 I CA 0.071 61.374 61.300 0.006 0.000 1.169 23 I CB -0.695 37.309 38.000 0.006 0.000 1.077 23 I HN 0.275 nan 8.210 nan 0.000 0.403 24 G N 2.374 111.178 108.800 0.006 0.000 2.148 24 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.254 24 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.254 24 G C -0.007 174.897 174.900 0.006 0.000 0.981 24 G CA 0.148 45.251 45.100 0.006 0.000 0.670 24 G HN 0.533 nan 8.290 nan 0.000 0.528 25 I N 0.866 121.440 120.570 0.007 0.000 2.347 25 I HA 0.271 4.440 4.170 -0.002 0.000 0.283 25 I C 1.175 177.297 176.117 0.008 0.000 1.058 25 I CA -0.524 60.780 61.300 0.008 0.000 1.202 25 I CB 1.264 39.270 38.000 0.009 0.000 1.386 25 I HN 0.013 nan 8.210 nan 0.000 0.475 26 Q N 3.670 123.474 119.800 0.007 0.000 2.378 26 Q HA 0.187 4.525 4.340 -0.002 0.000 0.216 26 Q C 1.048 177.052 176.000 0.007 0.000 0.892 26 Q CA -0.006 55.801 55.803 0.007 0.000 0.931 26 Q CB 1.196 29.938 28.738 0.006 0.000 1.086 26 Q HN 0.761 nan 8.270 nan 0.000 0.528 27 G N 2.155 110.959 108.800 0.006 0.000 2.333 27 G HA2 0.522 4.481 3.960 -0.002 0.000 0.290 27 G HA3 0.522 4.481 3.960 -0.002 0.000 0.290 27 G C -0.373 174.531 174.900 0.006 0.000 1.150 27 G CA -0.174 44.929 45.100 0.006 0.000 0.895 27 G HN 0.188 nan 8.290 nan 0.000 0.444 28 L N -0.411 120.816 121.223 0.005 0.000 2.794 28 L HA 0.806 5.144 4.340 -0.002 0.000 0.261 28 L C -0.910 175.962 176.870 0.004 0.000 0.989 28 L CA -1.081 53.762 54.840 0.006 0.000 0.900 28 L CB 1.772 43.836 42.059 0.008 0.000 1.473 28 L HN 0.312 nan 8.230 nan 0.000 0.414 29 T N 1.188 115.743 114.554 0.003 0.000 2.841 29 T HA 0.733 5.082 4.350 -0.002 0.000 0.283 29 T C -0.679 174.021 174.700 -0.001 0.000 1.000 29 T CA -0.514 61.586 62.100 -0.001 0.000 0.977 29 T CB 2.111 70.977 68.868 -0.003 0.000 0.979 29 T HN 0.486 nan 8.240 nan 0.000 0.446 30 V N 2.993 122.905 119.914 -0.002 0.000 2.604 30 V HA 0.694 4.812 4.120 -0.002 0.000 0.305 30 V C -0.199 175.891 176.094 -0.007 0.000 1.043 30 V CA -0.712 61.586 62.300 -0.003 0.000 0.888 30 V CB 2.306 34.129 31.823 -0.000 0.000 0.995 30 V HN 1.040 nan 8.190 nan 0.000 0.429 31 T N 2.841 117.390 114.554 -0.009 0.000 2.861 31 T HA 0.401 4.750 4.350 -0.002 0.000 0.287 31 T C -0.599 174.095 174.700 -0.010 0.000 1.003 31 T CA -0.557 61.535 62.100 -0.013 0.000 0.977 31 T CB 1.926 70.781 68.868 -0.021 0.000 0.996 31 T HN 0.805 nan 8.240 nan 0.000 0.448 32 E N 2.475 122.669 120.200 -0.010 0.000 2.223 32 E HA 0.476 4.824 4.350 -0.002 0.000 0.282 32 E C -0.274 176.320 176.600 -0.010 0.000 1.046 32 E CA -0.658 55.738 56.400 -0.005 0.000 0.857 32 E CB 0.510 30.208 29.700 -0.003 0.000 1.055 32 E HN 0.533 nan 8.360 nan 0.000 0.409 33 V N 1.081 120.994 119.914 -0.001 0.000 3.158 33 V HA 0.668 4.786 4.120 -0.002 0.000 0.311 33 V C -0.984 175.124 176.094 0.023 0.000 1.181 33 V CA -1.122 61.177 62.300 -0.002 0.000 1.054 33 V CB 1.958 33.780 31.823 -0.002 0.000 1.085 33 V HN 0.596 nan 8.190 nan 0.000 0.446 34 K N 0.280 120.695 120.400 0.026 0.000 2.345 34 K HA 0.796 5.115 4.320 -0.002 0.000 0.255 34 K C -0.223 176.506 176.600 0.215 0.000 0.934 34 K CA 0.099 56.442 56.287 0.094 0.000 0.801 34 K CB 2.047 34.537 32.500 -0.018 0.000 1.137 34 K HN 1.262 nan 8.250 nan 0.000 0.424 35 G N 1.538 110.533 108.800 0.324 0.000 2.569 35 G HA2 0.735 4.694 3.960 -0.002 0.000 0.300 35 G HA3 0.735 4.694 3.960 -0.002 0.000 0.300 35 G C -1.935 173.220 174.900 0.424 0.000 1.269 35 G CA -0.423 44.889 45.100 0.352 0.000 0.959 35 G HN 0.411 nan 8.290 nan 0.000 0.478 36 F N -0.362 119.649 119.950 0.102 0.000 2.608 36 F HA 0.745 5.271 4.527 -0.002 0.000 0.309 36 F C 0.402 176.185 175.800 -0.030 0.000 1.103 36 F CA 0.537 58.483 58.000 -0.090 0.000 0.954 36 F CB 2.281 41.068 39.000 -0.355 0.000 1.267 36 F HN 1.026 nan 8.300 nan 0.000 0.444 37 G N 4.000 112.537 108.800 -0.438 0.000 2.637 37 G HA2 0.140 4.099 3.960 -0.002 0.000 0.112 37 G HA3 0.140 4.099 3.960 -0.002 0.000 0.112 37 G C 0.050 174.756 174.900 -0.323 0.000 1.181 37 G CA -0.587 44.373 45.100 -0.232 0.000 1.150 37 G HN 0.510 nan 8.290 nan 0.000 0.561 38 R N 0.275 120.667 120.500 -0.180 0.000 2.092 38 R HA 0.066 4.405 4.340 -0.002 0.000 0.231 38 R C 1.306 177.493 176.300 -0.189 0.000 1.119 38 R CA 0.820 56.827 56.100 -0.154 0.000 0.970 38 R CB -0.047 30.203 30.300 -0.084 0.000 0.864 38 R HN 0.489 nan 8.270 nan 0.000 0.440 39 Q N 1.933 121.621 119.800 -0.186 0.000 2.241 39 Q HA 0.182 4.521 4.340 -0.002 0.000 0.254 39 Q C -1.071 174.771 176.000 -0.263 0.000 0.917 39 Q CA -0.370 55.338 55.803 -0.159 0.000 0.919 39 Q CB 1.152 29.843 28.738 -0.079 0.000 1.237 39 Q HN 0.047 nan 8.270 nan 0.000 0.434 40 K N 1.261 121.527 120.400 -0.223 0.000 2.509 40 K HA 0.608 4.927 4.320 -0.002 0.000 0.266 40 K C -0.302 176.292 176.600 -0.011 0.000 0.987 40 K CA -1.007 55.132 56.287 -0.246 0.000 0.868 40 K CB 1.126 33.322 32.500 -0.507 0.000 1.421 40 K HN 0.600 nan 8.250 nan 0.000 0.444 41 G N 1.082 109.934 108.800 0.086 0.000 2.491 41 G HA2 0.119 4.078 3.960 -0.002 0.000 0.238 41 G HA3 0.119 4.078 3.960 -0.002 0.000 0.238 41 G C -0.528 174.499 174.900 0.211 0.000 1.277 41 G CA -0.082 45.131 45.100 0.189 0.000 0.851 41 G HN 0.518 nan 8.290 nan 0.000 0.573 42 H N 0.139 119.243 119.070 0.056 0.000 2.852 42 H HA 0.372 4.927 4.556 -0.002 0.000 0.362 42 H C 1.176 176.539 175.328 0.060 0.000 1.122 42 H CA 0.580 56.653 56.048 0.043 0.000 1.419 42 H CB 0.712 30.490 29.762 0.028 0.000 1.401 42 H HN 0.736 nan 8.280 nan 0.000 0.609 43 A N 2.380 125.265 122.820 0.108 0.000 2.555 43 A HA 0.092 4.411 4.320 -0.002 0.000 0.233 43 A C 0.141 177.771 177.584 0.076 0.000 1.060 43 A CA 0.076 52.163 52.037 0.083 0.000 0.759 43 A CB -0.024 18.992 19.000 0.025 0.000 0.995 43 A HN 0.799 nan 8.150 nan 0.000 0.506 44 E N -0.070 120.177 120.200 0.078 0.000 2.222 44 E HA 0.525 4.874 4.350 -0.002 0.000 0.267 44 E C -1.457 175.022 176.600 -0.202 0.000 0.884 44 E CA -0.627 55.760 56.400 -0.021 0.000 0.764 44 E CB 1.994 31.815 29.700 0.201 0.000 1.169 44 E HN 0.536 nan 8.360 nan 0.000 0.413 45 L N 3.408 124.348 121.223 -0.471 0.000 2.362 45 L HA 0.474 4.812 4.340 -0.002 0.000 0.275 45 L C -1.934 174.498 176.870 -0.730 0.000 0.998 45 L CA -0.452 54.120 54.840 -0.446 0.000 0.820 45 L CB 0.858 42.769 42.059 -0.247 0.000 1.270 45 L HN 0.469 nan 8.230 nan 0.000 0.415 46 Y N 5.584 125.842 120.300 -0.070 0.000 2.400 46 Y HA 0.549 5.098 4.550 -0.002 0.000 0.335 46 Y C 0.652 176.525 175.900 -0.046 0.000 1.066 46 Y CA -0.749 57.333 58.100 -0.030 0.000 1.285 46 Y CB 1.206 39.673 38.460 0.011 0.000 1.103 46 Y HN 0.708 nan 8.280 nan 0.000 0.490 47 R N 0.681 121.220 120.500 0.064 0.000 3.904 47 R HA -0.318 4.021 4.340 -0.002 0.000 0.374 47 R C 1.733 178.031 176.300 -0.003 0.000 0.252 47 R CA 1.961 58.079 56.100 0.030 0.000 1.215 47 R CB -1.501 28.828 30.300 0.048 0.000 0.955 47 R HN 0.846 nan 8.270 nan 0.000 0.578 48 G N 0.225 109.025 108.800 0.000 0.000 2.426 48 G HA2 0.285 4.243 3.960 -0.002 0.000 0.214 48 G HA3 0.285 4.243 3.960 -0.002 0.000 0.214 48 G C 0.304 175.166 174.900 -0.064 0.000 1.156 48 G CA 0.539 45.625 45.100 -0.024 0.000 0.802 48 G HN 0.776 nan 8.290 nan 0.000 0.534 49 A N 1.070 123.844 122.820 -0.077 0.000 2.488 49 A HA 0.510 4.828 4.320 -0.002 0.000 0.249 49 A C 0.094 177.442 177.584 -0.394 0.000 1.083 49 A CA -0.081 51.809 52.037 -0.246 0.000 0.768 49 A CB -0.050 18.811 19.000 -0.231 0.000 1.017 49 A HN 0.521 nan 8.150 nan 0.000 0.496 50 E N 2.182 122.072 120.200 -0.517 0.000 2.265 50 E HA 0.469 4.818 4.350 -0.002 0.000 0.262 50 E C -2.058 174.317 176.600 -0.375 0.000 0.889 50 E CA -0.591 55.579 56.400 -0.383 0.000 0.789 50 E CB 1.036 30.635 29.700 -0.168 0.000 1.221 50 E HN 0.502 nan 8.360 nan 0.000 0.414 51 Y N 1.835 122.186 120.300 0.085 0.000 2.587 51 Y HA 0.136 4.685 4.550 -0.002 0.000 0.328 51 Y C 1.542 177.485 175.900 0.071 0.000 0.980 51 Y CA -1.163 56.991 58.100 0.090 0.000 1.272 51 Y CB 1.599 40.141 38.460 0.135 0.000 1.094 51 Y HN 0.720 nan 8.280 nan 0.000 0.503 52 S N 0.465 116.265 115.700 0.166 0.000 2.419 52 S HA -0.003 4.466 4.470 -0.002 0.000 0.233 52 S C 0.428 175.099 174.600 0.118 0.000 1.016 52 S CA 0.548 58.809 58.200 0.102 0.000 0.974 52 S CB -0.340 62.895 63.200 0.059 0.000 0.786 52 S HN 0.206 nan 8.310 nan 0.000 0.492 53 V N 2.330 122.337 119.914 0.155 0.000 2.495 53 V HA 0.589 4.708 4.120 -0.002 0.000 0.298 53 V C -0.489 175.716 176.094 0.184 0.000 1.031 53 V CA -1.034 61.370 62.300 0.173 0.000 0.871 53 V CB 1.511 33.448 31.823 0.190 0.000 0.988 53 V HN 0.318 nan 8.190 nan 0.000 0.432 54 N N 1.600 120.439 118.700 0.232 0.000 2.509 54 N HA 0.609 5.348 4.740 -0.002 0.000 0.280 54 N C -1.184 174.482 175.510 0.259 0.000 1.306 54 N CA -0.520 52.669 53.050 0.231 0.000 0.782 54 N CB 2.322 40.959 38.487 0.250 0.000 1.493 54 N HN 0.448 nan 8.380 nan 0.000 0.498 55 F N 0.508 120.597 119.950 0.231 0.000 2.370 55 F HA 0.411 4.937 4.527 -0.001 0.000 0.324 55 F C 0.310 176.221 175.800 0.186 0.000 1.116 55 F CA -0.467 57.686 58.000 0.255 0.000 1.123 55 F CB 0.702 39.778 39.000 0.126 0.000 1.238 55 F HN 0.124 nan 8.300 nan 0.000 0.536 56 L N 4.672 126.108 121.223 0.355 0.000 2.362 56 L HA 0.523 4.862 4.340 -0.002 0.000 0.275 56 L C -2.376 174.600 176.870 0.178 0.000 0.998 56 L CA -2.554 52.413 54.840 0.212 0.000 0.820 56 L CB 1.539 43.680 42.059 0.136 0.000 1.270 56 L HN 0.233 nan 8.230 nan 0.000 0.415 57 P HA 0.160 nan 4.420 nan 0.000 0.263 57 P C -1.056 176.284 177.300 0.067 0.000 1.195 57 P CA -0.021 63.134 63.100 0.091 0.000 0.762 57 P CB 0.776 32.521 31.700 0.075 0.000 0.799 58 K N 1.714 122.146 120.400 0.052 0.000 2.439 58 K HA 0.642 4.961 4.320 -0.002 0.000 0.260 58 K C -1.001 175.605 176.600 0.010 0.000 1.032 58 K CA -1.110 55.193 56.287 0.025 0.000 0.882 58 K CB 2.029 34.556 32.500 0.045 0.000 1.420 58 K HN 0.121 nan 8.250 nan 0.000 0.455 59 V N 1.323 121.234 119.914 -0.006 0.000 2.531 59 V HA 0.347 4.466 4.120 -0.002 0.000 0.301 59 V C -0.578 175.517 176.094 0.001 0.000 1.034 59 V CA -0.888 61.408 62.300 -0.007 0.000 0.865 59 V CB 1.980 33.791 31.823 -0.021 0.000 0.995 59 V HN 0.587 nan 8.190 nan 0.000 0.424 60 K N 5.592 125.993 120.400 0.001 0.000 2.265 60 K HA 0.670 4.989 4.320 -0.002 0.000 0.267 60 K C -1.212 175.390 176.600 0.002 0.000 0.994 60 K CA -0.482 55.806 56.287 0.002 0.000 0.860 60 K CB 0.978 33.466 32.500 -0.020 0.000 1.099 60 K HN 0.618 nan 8.250 nan 0.000 0.448 61 I N 3.357 123.936 120.570 0.015 0.000 2.377 61 I HA 0.237 4.406 4.170 -0.002 0.000 0.293 61 I C -0.609 175.519 176.117 0.018 0.000 0.987 61 I CA -0.756 60.552 61.300 0.014 0.000 1.185 61 I CB 1.698 39.708 38.000 0.018 0.000 1.341 61 I HN 0.485 nan 8.210 nan 0.000 0.455 62 D N 5.634 126.040 120.400 0.010 0.000 2.492 62 D HA 0.486 5.125 4.640 -0.002 0.000 0.248 62 D C -1.097 175.210 176.300 0.011 0.000 1.101 62 D CA -0.136 53.869 54.000 0.009 0.000 0.840 62 D CB 2.761 43.559 40.800 -0.003 0.000 1.209 62 D HN 0.171 nan 8.370 nan 0.000 0.524 63 V N 1.221 121.145 119.914 0.017 0.000 2.623 63 V HA 0.715 4.834 4.120 -0.002 0.000 0.304 63 V C -1.188 174.916 176.094 0.015 0.000 1.054 63 V CA -0.606 61.703 62.300 0.015 0.000 0.882 63 V CB 1.774 33.606 31.823 0.017 0.000 1.002 63 V HN 0.634 nan 8.190 nan 0.000 0.424 64 A N 7.715 130.542 122.820 0.011 0.000 2.274 64 A HA 0.883 5.202 4.320 -0.002 0.000 0.309 64 A C -0.344 177.246 177.584 0.010 0.000 1.226 64 A CA -0.281 51.763 52.037 0.011 0.000 0.853 64 A CB 0.295 19.299 19.000 0.007 0.000 1.146 64 A HN 1.376 nan 8.150 nan 0.000 0.518 65 I N -1.079 119.498 120.570 0.011 0.000 3.516 65 I HA 0.931 5.100 4.170 -0.002 0.000 0.307 65 I C 0.088 176.211 176.117 0.009 0.000 1.157 65 I CA -1.386 59.920 61.300 0.010 0.000 0.983 65 I CB 1.676 39.683 38.000 0.011 0.000 1.351 65 I HN 0.581 nan 8.210 nan 0.000 0.484 66 A N 0.453 123.278 122.820 0.008 0.000 2.269 66 A HA 0.481 4.800 4.320 -0.002 0.000 0.319 66 A C 0.086 177.674 177.584 0.007 0.000 1.110 66 A CA -0.246 51.795 52.037 0.007 0.000 0.847 66 A CB 0.532 19.535 19.000 0.005 0.000 1.161 66 A HN 0.841 nan 8.150 nan 0.000 0.497 67 D N 0.393 120.796 120.400 0.006 0.000 2.104 67 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 67 D C 1.358 177.661 176.300 0.005 0.000 0.994 67 D CA 2.173 56.177 54.000 0.006 0.000 0.830 67 D CB -0.069 40.734 40.800 0.005 0.000 0.959 67 D HN 0.727 nan 8.370 nan 0.000 0.452 68 D N 0.418 120.820 120.400 0.004 0.000 2.178 68 D HA -0.184 4.455 4.640 -0.002 0.000 0.201 68 D C 1.573 177.875 176.300 0.003 0.000 0.980 68 D CA 0.947 54.948 54.000 0.003 0.000 0.842 68 D CB -0.731 40.071 40.800 0.002 0.000 0.948 68 D HN 0.328 nan 8.370 nan 0.000 0.472 69 Q N -0.161 119.642 119.800 0.004 0.000 2.230 69 Q HA 0.059 4.398 4.340 -0.002 0.000 0.202 69 Q C 2.438 178.441 176.000 0.005 0.000 0.963 69 Q CA 0.098 55.904 55.803 0.005 0.000 0.866 69 Q CB -0.057 28.684 28.738 0.006 0.000 0.931 69 Q HN 0.328 nan 8.270 nan 0.000 0.452 70 L N 1.382 122.608 121.223 0.006 0.000 2.051 70 L HA -0.302 4.037 4.340 -0.002 0.000 0.214 70 L C 1.260 178.132 176.870 0.003 0.000 1.076 70 L CA 1.821 56.664 54.840 0.006 0.000 0.758 70 L CB -0.163 41.901 42.059 0.007 0.000 0.890 70 L HN 0.156 nan 8.230 nan 0.000 0.433 71 D N -0.561 119.840 120.400 0.001 0.000 2.104 71 D HA -0.249 4.390 4.640 -0.002 0.000 0.194 71 D C 2.058 178.356 176.300 -0.003 0.000 0.994 71 D CA 1.671 55.669 54.000 -0.003 0.000 0.830 71 D CB -0.046 40.752 40.800 -0.003 0.000 0.959 71 D HN 0.498 nan 8.370 nan 0.000 0.452 72 E N 0.060 120.260 120.200 -0.001 0.000 2.072 72 E HA -0.096 4.253 4.350 -0.002 0.000 0.190 72 E C 2.047 178.648 176.600 0.001 0.000 0.982 72 E CA 0.448 56.848 56.400 -0.001 0.000 0.803 72 E CB 0.213 29.913 29.700 0.001 0.000 0.755 72 E HN -0.010 nan 8.360 nan 0.000 0.453 73 V N 1.431 121.348 119.914 0.004 0.000 2.332 73 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 73 V C 2.349 178.446 176.094 0.006 0.000 1.055 73 V CA 1.696 64.001 62.300 0.007 0.000 1.038 73 V CB -0.441 31.389 31.823 0.011 0.000 0.651 73 V HN 0.357 nan 8.190 nan 0.000 0.450 74 I N 0.372 120.944 120.570 0.003 0.000 2.179 74 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 74 I C 2.379 178.492 176.117 -0.006 0.000 1.088 74 I CA 2.314 63.612 61.300 -0.002 0.000 1.357 74 I CB -0.417 37.578 38.000 -0.008 0.000 1.051 74 I HN 0.408 nan 8.210 nan 0.000 0.409 75 D N 0.928 121.323 120.400 -0.009 0.000 2.144 75 D HA -0.193 4.445 4.640 -0.002 0.000 0.200 75 D C 2.157 178.452 176.300 -0.008 0.000 0.978 75 D CA 1.040 55.032 54.000 -0.014 0.000 0.833 75 D CB 0.060 40.851 40.800 -0.015 0.000 0.961 75 D HN 0.303 nan 8.370 nan 0.000 0.470 76 I N -0.639 119.931 120.570 -0.001 0.000 2.353 76 I HA -0.161 4.008 4.170 -0.002 0.000 0.248 76 I C 1.804 177.928 176.117 0.012 0.000 1.119 76 I CA 0.569 61.872 61.300 0.005 0.000 1.417 76 I CB 0.250 38.254 38.000 0.007 0.000 1.078 76 I HN -0.021 nan 8.210 nan 0.000 0.421 77 V N -0.759 119.163 119.914 0.013 0.000 2.591 77 V HA -0.198 3.921 4.120 -0.002 0.000 0.249 77 V C 2.444 178.554 176.094 0.026 0.000 1.053 77 V CA 1.717 64.029 62.300 0.020 0.000 1.068 77 V CB -0.272 31.562 31.823 0.019 0.000 0.689 77 V HN 0.432 nan 8.190 nan 0.000 0.462 78 S N -0.195 115.516 115.700 0.017 0.000 2.370 78 S HA -0.247 4.222 4.470 -0.002 0.000 0.226 78 S C 2.059 176.686 174.600 0.045 0.000 1.033 78 S CA 1.967 60.180 58.200 0.021 0.000 1.011 78 S CB -0.094 63.101 63.200 -0.008 0.000 0.852 78 S HN 0.637 nan 8.310 nan 0.000 0.457 79 K N 0.666 121.079 120.400 0.023 0.000 2.044 79 K HA 0.214 4.533 4.320 -0.002 0.000 0.204 79 K C 2.447 179.105 176.600 0.097 0.000 1.049 79 K CA 0.955 57.260 56.287 0.031 0.000 0.945 79 K CB -0.405 32.090 32.500 -0.009 0.000 0.724 79 K HN 0.353 nan 8.250 nan 0.000 0.440 80 A N 1.253 124.113 122.820 0.066 0.000 1.978 80 A HA -0.115 4.203 4.320 -0.002 0.000 0.220 80 A C 2.141 179.768 177.584 0.073 0.000 1.170 80 A CA 1.965 54.041 52.037 0.066 0.000 0.636 80 A CB -0.527 18.498 19.000 0.041 0.000 0.810 80 A HN 0.335 nan 8.150 nan 0.000 0.448 81 A N -2.397 120.466 122.820 0.072 0.000 2.308 81 A HA 0.374 4.693 4.320 -0.002 0.000 0.217 81 A C 0.582 178.209 177.584 0.071 0.000 1.216 81 A CA -0.315 51.746 52.037 0.041 0.000 0.864 81 A CB -0.349 18.660 19.000 0.015 0.000 0.902 81 A HN 0.525 nan 8.150 nan 0.000 0.499 82 Y N 1.085 121.385 120.300 0.001 0.000 2.346 82 Y HA 0.342 4.890 4.550 -0.002 0.000 0.330 82 Y C 1.387 177.310 175.900 0.038 0.000 1.178 82 Y CA 0.980 59.087 58.100 0.011 0.000 1.331 82 Y CB 1.126 39.591 38.460 0.009 0.000 1.253 82 Y HN 0.139 nan 8.280 nan 0.000 0.529 83 T N 0.351 114.476 114.554 -0.714 0.000 3.028 83 T HA 0.368 4.717 4.350 -0.002 0.000 0.262 83 T C 1.152 175.421 174.700 -0.718 0.000 0.916 83 T CA 0.502 62.301 62.100 -0.500 0.000 0.873 83 T CB -0.096 68.713 68.868 -0.098 0.000 1.232 83 T HN 1.331 nan 8.240 nan 0.000 0.529 84 G N 2.363 110.521 108.800 -1.071 0.000 2.399 84 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.216 84 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.216 84 G C 0.146 174.928 174.900 -0.196 0.000 1.096 84 G CA 0.015 44.791 45.100 -0.539 0.000 0.650 84 G HN 0.694 nan 8.290 nan 0.000 0.512 85 K N 1.055 121.362 120.400 -0.156 0.000 2.286 85 K HA 0.401 4.720 4.320 -0.002 0.000 0.256 85 K C 0.832 177.402 176.600 -0.049 0.000 0.999 85 K CA -0.297 55.950 56.287 -0.066 0.000 0.908 85 K CB 0.743 33.226 32.500 -0.029 0.000 0.981 85 K HN 0.453 nan 8.250 nan 0.000 0.500 86 I N 0.553 121.107 120.570 -0.027 0.000 2.556 86 I HA 0.016 4.185 4.170 -0.002 0.000 0.284 86 I C 1.256 177.358 176.117 -0.024 0.000 1.114 86 I CA 0.984 62.269 61.300 -0.026 0.000 1.418 86 I CB 0.331 38.314 38.000 -0.029 0.000 1.394 86 I HN 0.932 nan 8.210 nan 0.000 0.552 87 G N 3.975 112.760 108.800 -0.026 0.000 2.138 87 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.193 87 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.193 87 G C 0.606 175.490 174.900 -0.027 0.000 0.998 87 G CA -0.086 45.001 45.100 -0.022 0.000 0.668 87 G HN 0.644 nan 8.290 nan 0.000 0.516 88 D N 0.561 120.940 120.400 -0.034 0.000 2.149 88 D HA 0.270 4.909 4.640 -0.002 0.000 0.198 88 D C 1.686 177.966 176.300 -0.032 0.000 0.990 88 D CA 2.737 56.708 54.000 -0.049 0.000 0.839 88 D CB 0.051 40.825 40.800 -0.043 0.000 0.948 88 D HN 1.663 nan 8.370 nan 0.000 0.460 89 G N -0.736 108.060 108.800 -0.007 0.000 2.354 89 G HA2 0.077 4.036 3.960 -0.002 0.000 0.582 89 G HA3 0.077 4.036 3.960 -0.002 0.000 0.582 89 G C -1.344 173.557 174.900 0.002 0.000 1.316 89 G CA -0.797 44.312 45.100 0.015 0.000 0.995 89 G HN 0.094 nan 8.290 nan 0.000 0.573 90 K N -0.991 119.416 120.400 0.010 0.000 2.482 90 K HA 0.759 5.078 4.320 -0.002 0.000 0.257 90 K C -0.658 175.839 176.600 -0.173 0.000 0.969 90 K CA -0.740 55.460 56.287 -0.146 0.000 0.842 90 K CB 2.456 34.778 32.500 -0.296 0.000 1.359 90 K HN 0.464 nan 8.250 nan 0.000 0.441 91 I N 2.854 123.236 120.570 -0.314 0.000 2.362 91 I HA 0.372 4.541 4.170 -0.002 0.000 0.289 91 I C -1.091 174.827 176.117 -0.331 0.000 0.994 91 I CA -0.625 60.573 61.300 -0.171 0.000 1.158 91 I CB 0.785 38.742 38.000 -0.073 0.000 1.315 91 I HN 0.365 nan 8.210 nan 0.000 0.451 92 F N 5.635 125.589 119.950 0.007 0.000 2.458 92 F HA 0.619 5.145 4.527 -0.001 0.000 0.336 92 F C -0.107 175.696 175.800 0.005 0.000 1.114 92 F CA -0.973 57.031 58.000 0.007 0.000 0.987 92 F CB 1.797 40.801 39.000 0.008 0.000 1.130 92 F HN -0.008 nan 8.300 nan 0.000 0.458 93 V N 2.174 122.183 119.914 0.158 0.000 2.656 93 V HA 0.920 5.039 4.120 -0.002 0.000 0.307 93 V C -0.508 175.638 176.094 0.086 0.000 1.051 93 V CA -0.853 61.503 62.300 0.094 0.000 0.893 93 V CB 1.443 33.295 31.823 0.048 0.000 0.999 93 V HN 0.950 nan 8.190 nan 0.000 0.426 94 A N 2.624 125.482 122.820 0.064 0.000 2.572 94 A HA 0.813 5.131 4.320 -0.002 0.000 0.295 94 A C -0.883 176.719 177.584 0.031 0.000 1.072 94 A CA -0.694 51.372 52.037 0.048 0.000 0.691 94 A CB 1.721 20.749 19.000 0.046 0.000 1.291 94 A HN 0.842 nan 8.150 nan 0.000 0.404 95 E N 0.793 121.008 120.200 0.024 0.000 2.324 95 E HA 0.416 4.764 4.350 -0.002 0.000 0.271 95 E C -1.089 175.520 176.600 0.014 0.000 1.028 95 E CA 0.187 56.598 56.400 0.017 0.000 0.890 95 E CB 0.465 30.174 29.700 0.015 0.000 1.004 95 E HN 0.526 nan 8.360 nan 0.000 0.431 96 L N 4.768 125.998 121.223 0.012 0.000 2.295 96 L HA 0.208 4.547 4.340 -0.002 0.000 0.285 96 L C 0.750 177.624 176.870 0.007 0.000 1.035 96 L CA -0.362 54.484 54.840 0.009 0.000 0.806 96 L CB 1.468 43.532 42.059 0.009 0.000 1.214 96 L HN 0.713 nan 8.230 nan 0.000 0.426 97 Q N 3.166 122.969 119.800 0.005 0.000 1.967 97 Q HA 0.143 4.482 4.340 -0.002 0.000 0.196 97 Q C 0.116 176.118 176.000 0.003 0.000 0.978 97 Q CA 1.429 57.234 55.803 0.004 0.000 0.833 97 Q CB 0.318 29.057 28.738 0.003 0.000 0.898 97 Q HN 0.510 nan 8.270 nan 0.000 0.446 98 R N -0.449 120.052 120.500 0.002 0.000 2.628 98 R HA 0.601 4.940 4.340 -0.002 0.000 0.288 98 R C -1.753 174.548 176.300 0.002 0.000 0.980 98 R CA -0.591 55.510 56.100 0.002 0.000 0.891 98 R CB 2.009 32.310 30.300 0.001 0.000 1.188 98 R HN 0.098 nan 8.270 nan 0.000 0.450 99 V N 5.784 125.699 119.914 0.002 0.000 2.448 99 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 99 V C -0.299 175.796 176.094 0.001 0.000 1.025 99 V CA -0.666 61.635 62.300 0.001 0.000 0.859 99 V CB 1.743 33.568 31.823 0.002 0.000 0.988 99 V HN 0.617 nan 8.190 nan 0.000 0.431 100 I N 4.184 124.754 120.570 0.000 0.000 2.466 100 I HA 0.553 4.722 4.170 -0.002 0.000 0.289 100 I C -0.048 176.068 176.117 -0.000 0.000 1.026 100 I CA -0.748 60.552 61.300 0.000 0.000 1.078 100 I CB 2.034 40.034 38.000 -0.000 0.000 1.249 100 I HN 0.593 nan 8.210 nan 0.000 0.429 101 R N 5.900 126.400 120.500 0.000 0.000 2.216 101 R HA 0.410 4.749 4.340 -0.002 0.000 0.332 101 R C 0.433 176.732 176.300 -0.000 0.000 1.056 101 R CA -0.155 55.946 56.100 0.000 0.000 0.901 101 R CB 0.613 30.913 30.300 0.000 0.000 1.039 101 R HN 0.718 nan 8.270 nan 0.000 0.456 102 I N 3.536 124.105 120.570 -0.001 0.000 2.208 102 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 102 I C 2.505 178.621 176.117 -0.001 0.000 1.097 102 I CA 1.495 62.795 61.300 -0.001 0.000 1.363 102 I CB -0.287 37.712 38.000 -0.002 0.000 1.051 102 I HN 0.722 nan 8.210 nan 0.000 0.413 103 R N 0.632 121.132 120.500 -0.001 0.000 2.096 103 R HA -0.221 4.118 4.340 -0.002 0.000 0.240 103 R C 2.223 178.522 176.300 -0.000 0.000 1.139 103 R CA 2.505 58.605 56.100 -0.000 0.000 0.952 103 R CB -0.241 30.059 30.300 -0.000 0.000 0.854 103 R HN 0.548 nan 8.270 nan 0.000 0.436 104 T N -5.601 108.953 114.554 -0.000 0.000 2.999 104 T HA 0.301 4.649 4.350 -0.002 0.000 0.247 104 T C 1.298 175.998 174.700 0.000 0.000 1.012 104 T CA 0.490 62.590 62.100 0.000 0.000 1.048 104 T CB 0.986 69.855 68.868 0.000 0.000 1.020 104 T HN 0.422 nan 8.240 nan 0.000 0.478 105 G N 1.272 110.072 108.800 -0.000 0.000 2.179 105 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.220 105 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.220 105 G C -0.214 174.686 174.900 0.000 0.000 0.990 105 G CA -0.086 45.014 45.100 -0.000 0.000 0.646 105 G HN 0.656 nan 8.290 nan 0.000 0.517 106 E N 0.476 120.676 120.200 0.000 0.000 2.436 106 E HA 0.453 4.802 4.350 -0.002 0.000 0.262 106 E C 0.786 177.387 176.600 0.001 0.000 1.063 106 E CA 0.581 56.981 56.400 0.001 0.000 0.944 106 E CB 0.685 30.386 29.700 0.001 0.000 0.950 106 E HN 0.747 nan 8.360 nan 0.000 0.444 107 A N 2.451 125.272 122.820 0.001 0.000 2.313 107 A HA 0.313 4.632 4.320 -0.002 0.000 0.323 107 A C 0.314 177.899 177.584 0.002 0.000 1.133 107 A CA -0.586 51.451 52.037 0.001 0.000 0.847 107 A CB 0.744 19.745 19.000 0.001 0.000 1.308 107 A HN 0.748 nan 8.150 nan 0.000 0.475 108 D N 0.088 120.489 120.400 0.002 0.000 2.492 108 D HA -0.315 4.324 4.640 -0.002 0.000 0.592 108 D C 1.188 177.490 176.300 0.003 0.000 0.580 108 D CA 2.705 56.706 54.000 0.003 0.000 1.582 108 D CB -0.700 40.102 40.800 0.003 0.000 0.192 108 D HN 0.712 nan 8.370 nan 0.000 0.207 109 E N 0.443 120.645 120.200 0.003 0.000 2.072 109 E HA 0.060 4.409 4.350 -0.002 0.000 0.191 109 E C 1.980 178.582 176.600 0.003 0.000 0.985 109 E CA 1.522 57.924 56.400 0.003 0.000 0.801 109 E CB -0.354 29.348 29.700 0.003 0.000 0.750 109 E HN 0.455 nan 8.360 nan 0.000 0.452 110 A N 0.221 123.043 122.820 0.002 0.000 2.209 110 A HA 0.155 4.474 4.320 -0.002 0.000 0.212 110 A C 2.106 179.691 177.584 0.002 0.000 1.158 110 A CA 1.163 53.201 52.037 0.002 0.000 0.742 110 A CB -0.351 18.650 19.000 0.002 0.000 0.790 110 A HN 0.239 nan 8.150 nan 0.000 0.472 111 A N -0.335 122.486 122.820 0.002 0.000 2.067 111 A HA 0.338 4.657 4.320 -0.002 0.000 0.217 111 A C 1.186 178.771 177.584 0.002 0.000 1.156 111 A CA 0.091 52.130 52.037 0.002 0.000 0.683 111 A CB -0.314 18.687 19.000 0.002 0.000 0.808 111 A HN 0.461 nan 8.150 nan 0.000 0.455 112 L N 0.000 121.225 121.223 0.003 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.062 42.059 0.004 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502