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 3fih_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.553 177.584 -0.051 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.047 0.000 0.831 2 R N -1.021 119.458 120.500 -0.034 0.000 2.636 2 R HA 0.590 4.930 4.340 0.000 0.000 0.259 2 R C 0.790 177.081 176.300 -0.014 0.000 0.970 2 R CA 0.647 56.733 56.100 -0.024 0.000 1.107 2 R CB 0.122 30.411 30.300 -0.018 0.000 1.687 2 R HN 1.159 nan 8.270 nan 0.000 0.527 3 I N -0.114 120.449 120.570 -0.012 0.000 4.842 3 I HA -0.384 3.786 4.170 0.000 0.000 0.042 3 I C 1.047 177.165 176.117 0.002 0.000 0.653 3 I CA 1.350 62.648 61.300 -0.003 0.000 0.464 3 I CB -1.489 36.513 38.000 0.003 0.000 0.493 3 I HN 0.279 nan 8.210 nan 0.000 0.155 4 A N 0.252 123.075 122.820 0.004 0.000 2.414 4 A HA 0.706 5.026 4.320 0.000 0.000 0.165 4 A C 0.420 178.007 177.584 0.005 0.000 1.718 4 A CA 0.869 52.909 52.037 0.005 0.000 1.268 4 A CB 0.899 19.905 19.000 0.010 0.000 1.547 4 A HN 1.222 nan 8.150 nan 0.000 0.462 5 G N -0.278 108.527 108.800 0.007 0.000 2.746 5 G HA2 0.565 4.525 3.960 0.000 0.000 0.297 5 G HA3 0.565 4.525 3.960 0.000 0.000 0.297 5 G C -0.420 174.486 174.900 0.010 0.000 1.426 5 G CA -0.436 44.669 45.100 0.009 0.000 0.989 5 G HN 0.825 nan 8.290 nan 0.000 0.520 6 I N -0.113 120.462 120.570 0.009 0.000 8.479 6 I HA -0.243 3.928 4.170 0.000 0.000 0.126 6 I C -0.033 176.081 176.117 -0.004 0.000 1.851 6 I CA -0.374 60.931 61.300 0.007 0.000 2.049 6 I CB -0.614 37.397 38.000 0.018 0.000 3.827 6 I HN 0.641 nan 8.210 nan 0.000 0.173 7 N N 5.994 124.689 118.700 -0.008 0.000 2.356 7 N HA 0.426 5.166 4.740 0.000 0.000 0.252 7 N C -0.308 175.186 175.510 -0.027 0.000 1.241 7 N CA 0.267 53.306 53.050 -0.019 0.000 0.861 7 N CB 0.513 38.989 38.487 -0.018 0.000 1.075 7 N HN 0.523 nan 8.380 nan 0.000 0.461 8 I N -0.240 120.307 120.570 -0.038 0.000 2.957 8 I HA 0.714 4.884 4.170 0.000 0.000 0.310 8 I C -2.414 173.669 176.117 -0.056 0.000 1.063 8 I CA -2.586 58.686 61.300 -0.047 0.000 1.033 8 I CB 2.295 40.266 38.000 -0.048 0.000 1.230 8 I HN 0.332 nan 8.210 nan 0.000 0.447 9 P HA 0.160 nan 4.420 nan 0.000 0.269 9 P C -1.419 175.822 177.300 -0.099 0.000 1.209 9 P CA 0.271 63.333 63.100 -0.063 0.000 0.776 9 P CB 0.565 32.236 31.700 -0.050 0.000 0.876 10 D N -0.187 120.135 120.400 -0.130 0.000 2.419 10 D HA 0.315 4.955 4.640 0.000 0.000 0.234 10 D C -0.284 175.826 176.300 -0.316 0.000 1.014 10 D CA -0.220 53.595 54.000 -0.307 0.000 0.919 10 D CB 0.436 40.979 40.800 -0.429 0.000 1.366 10 D HN 0.442 nan 8.370 nan 0.000 0.490 11 H N -0.095 118.941 119.070 -0.056 0.000 2.889 11 H HA -0.127 4.429 4.556 0.000 0.000 0.324 11 H C -0.713 174.539 175.328 -0.128 0.000 1.274 11 H CA 0.616 56.619 56.048 -0.074 0.000 1.176 11 H CB -1.182 28.544 29.762 -0.061 0.000 1.479 11 H HN 0.235 nan 8.280 nan 0.000 0.438 12 K N 0.670 120.983 120.400 -0.145 0.000 2.562 12 K HA 0.211 4.532 4.320 0.000 0.000 0.267 12 K C -0.020 176.448 176.600 -0.221 0.000 0.938 12 K CA -0.808 55.347 56.287 -0.219 0.000 0.840 12 K CB 1.737 34.159 32.500 -0.129 0.000 1.390 12 K HN 0.177 nan 8.250 nan 0.000 0.428 13 H N 0.748 119.814 119.070 -0.005 0.000 3.073 13 H HA -0.048 4.508 4.556 0.000 0.000 0.340 13 H C 1.137 176.454 175.328 -0.018 0.000 1.054 13 H CA 0.898 56.940 56.048 -0.009 0.000 1.372 13 H CB 0.589 30.347 29.762 -0.006 0.000 1.314 13 H HN 0.759 nan 8.280 nan 0.000 0.603 14 A N 3.440 126.329 122.820 0.116 0.000 2.066 14 A HA -0.070 4.250 4.320 0.000 0.000 0.218 14 A C 2.411 180.012 177.584 0.028 0.000 1.157 14 A CA 1.083 53.147 52.037 0.045 0.000 0.670 14 A CB -0.336 18.685 19.000 0.035 0.000 0.804 14 A HN 0.471 nan 8.150 nan 0.000 0.453 15 V N 0.930 120.870 119.914 0.045 0.000 2.323 15 V HA -0.222 3.898 4.120 0.000 0.000 0.244 15 V C 2.400 178.498 176.094 0.007 0.000 1.041 15 V CA 1.508 63.819 62.300 0.018 0.000 1.025 15 V CB -0.770 31.066 31.823 0.022 0.000 0.656 15 V HN 0.503 nan 8.190 nan 0.000 0.451 16 I N 1.470 122.055 120.570 0.025 0.000 2.109 16 I HA -0.378 3.792 4.170 0.000 0.000 0.233 16 I C 2.773 178.877 176.117 -0.022 0.000 1.005 16 I CA 2.589 63.891 61.300 0.002 0.000 1.294 16 I CB -2.022 35.981 38.000 0.004 0.000 1.005 16 I HN 0.344 nan 8.210 nan 0.000 0.392 17 A N 0.742 123.547 122.820 -0.026 0.000 1.986 17 A HA -0.182 4.138 4.320 0.000 0.000 0.220 17 A C 2.430 179.986 177.584 -0.047 0.000 1.171 17 A CA 1.699 53.710 52.037 -0.042 0.000 0.640 17 A CB -0.990 17.984 19.000 -0.044 0.000 0.811 17 A HN 0.520 nan 8.150 nan 0.000 0.451 18 L N -0.194 121.003 121.223 -0.044 0.000 2.131 18 L HA -0.117 4.223 4.340 0.000 0.000 0.210 18 L C 1.655 178.480 176.870 -0.074 0.000 1.092 18 L CA 0.960 55.766 54.840 -0.056 0.000 0.759 18 L CB -1.440 40.585 42.059 -0.055 0.000 0.903 18 L HN 0.761 nan 8.230 nan 0.000 0.435 19 T N -3.874 110.637 114.554 -0.070 0.000 0.542 19 T HA -0.317 4.033 4.350 0.000 0.000 0.774 19 T C 0.212 174.848 174.700 -0.106 0.000 0.992 19 T CA 0.318 62.368 62.100 -0.083 0.000 4.076 19 T CB -1.067 67.748 68.868 -0.088 0.000 2.303 19 T HN 0.191 nan 8.240 nan 0.000 0.398 20 S N 1.865 117.488 115.700 -0.128 0.000 2.461 20 S HA 0.628 5.098 4.470 0.000 0.000 0.322 20 S C 0.424 174.867 174.600 -0.262 0.000 1.063 20 S CA -0.352 57.752 58.200 -0.161 0.000 1.120 20 S CB -0.315 62.806 63.200 -0.131 0.000 0.968 20 S HN 0.974 nan 8.310 nan 0.000 0.467 21 I N 0.008 120.403 120.570 -0.292 0.000 2.857 21 I HA 0.389 4.559 4.170 0.000 0.000 0.314 21 I C -1.595 174.335 176.117 -0.312 0.000 1.527 21 I CA -0.956 60.078 61.300 -0.443 0.000 0.786 21 I CB -0.181 37.688 38.000 -0.219 0.000 2.127 21 I HN 0.428 nan 8.210 nan 0.000 0.596 22 Y N 0.845 121.127 120.300 -0.030 0.000 2.656 22 Y HA 0.015 4.565 4.550 0.000 0.000 0.032 22 Y C 1.372 177.255 175.900 -0.029 0.000 1.862 22 Y CA 0.460 58.546 58.100 -0.023 0.000 1.309 22 Y CB -1.601 36.852 38.460 -0.012 0.000 1.965 22 Y HN 0.966 nan 8.280 nan 0.000 0.275 23 G N 0.117 108.989 108.800 0.121 0.000 2.361 23 G HA2 0.011 3.971 3.960 0.000 0.000 0.294 23 G HA3 0.011 3.971 3.960 0.000 0.000 0.294 23 G C -0.261 174.577 174.900 -0.103 0.000 1.004 23 G CA 0.459 45.578 45.100 0.032 0.000 0.870 23 G HN 1.844 nan 8.290 nan 0.000 0.510 24 V N -0.718 119.112 119.914 -0.141 0.000 2.716 24 V HA 0.724 4.844 4.120 0.000 0.000 0.284 24 V C 0.412 176.411 176.094 -0.158 0.000 1.129 24 V CA 0.594 62.754 62.300 -0.232 0.000 0.926 24 V CB 1.145 32.833 31.823 -0.225 0.000 1.051 24 V HN 1.118 nan 8.190 nan 0.000 0.458 25 G N 5.467 114.179 108.800 -0.146 0.000 3.211 25 G HA2 0.405 4.365 3.960 0.000 0.000 0.167 25 G HA3 0.405 4.365 3.960 0.000 0.000 0.167 25 G C 0.575 175.419 174.900 -0.094 0.000 1.212 25 G CA 0.239 45.276 45.100 -0.104 0.000 0.928 25 G HN 0.744 nan 8.290 nan 0.000 0.607 26 K N -0.327 120.034 120.400 -0.066 0.000 1.991 26 K HA -0.097 4.223 4.320 0.000 0.000 0.212 26 K C 2.110 178.681 176.600 -0.049 0.000 1.049 26 K CA 2.341 58.599 56.287 -0.048 0.000 0.932 26 K CB -1.579 30.901 32.500 -0.033 0.000 0.717 26 K HN 0.312 nan 8.250 nan 0.000 0.441 27 T N 1.909 116.434 114.554 -0.047 0.000 2.622 27 T HA -0.103 4.247 4.350 0.000 0.000 0.266 27 T C 2.116 176.782 174.700 -0.056 0.000 1.047 27 T CA 1.793 63.870 62.100 -0.038 0.000 1.159 27 T CB -0.263 68.590 68.868 -0.024 0.000 0.863 27 T HN 0.352 nan 8.240 nan 0.000 0.422 28 R N 1.051 121.484 120.500 -0.113 0.000 2.211 28 R HA -0.051 4.289 4.340 0.000 0.000 0.240 28 R C 2.742 178.955 176.300 -0.144 0.000 1.144 28 R CA 0.988 56.967 56.100 -0.202 0.000 0.992 28 R CB -0.419 29.629 30.300 -0.420 0.000 0.869 28 R HN 0.264 nan 8.270 nan 0.000 0.462 29 S N 1.417 117.060 115.700 -0.095 0.000 2.472 29 S HA -0.156 4.314 4.470 0.000 0.000 0.213 29 S C 1.801 176.380 174.600 -0.036 0.000 1.064 29 S CA 1.528 59.689 58.200 -0.065 0.000 1.144 29 S CB -0.208 62.963 63.200 -0.048 0.000 1.085 29 S HN 0.359 nan 8.310 nan 0.000 0.405 30 K N 2.383 122.771 120.400 -0.020 0.000 2.293 30 K HA -0.083 4.237 4.320 0.000 0.000 0.204 30 K C 1.808 178.410 176.600 0.003 0.000 1.045 30 K CA 1.594 57.877 56.287 -0.007 0.000 0.933 30 K CB -0.778 31.718 32.500 -0.006 0.000 0.736 30 K HN 0.328 nan 8.250 nan 0.000 0.463 31 A N 1.635 124.457 122.820 0.003 0.000 1.929 31 A HA 0.021 4.341 4.320 0.000 0.000 0.216 31 A C 2.351 179.967 177.584 0.052 0.000 1.176 31 A CA 1.038 53.093 52.037 0.030 0.000 0.628 31 A CB -0.403 18.624 19.000 0.045 0.000 0.816 31 A HN 0.283 nan 8.150 nan 0.000 0.444 32 I N -0.281 120.317 120.570 0.045 0.000 2.179 32 I HA -0.258 3.912 4.170 0.000 0.000 0.242 32 I C 2.345 178.490 176.117 0.046 0.000 1.088 32 I CA 1.130 62.470 61.300 0.067 0.000 1.357 32 I CB -0.315 37.718 38.000 0.054 0.000 1.051 32 I HN 0.283 nan 8.210 nan 0.000 0.409 33 L N 0.383 121.621 121.223 0.025 0.000 2.056 33 L HA -0.176 4.164 4.340 0.000 0.000 0.207 33 L C 2.867 179.749 176.870 0.020 0.000 1.078 33 L CA 1.284 56.136 54.840 0.020 0.000 0.749 33 L CB -0.793 41.273 42.059 0.012 0.000 0.901 33 L HN 0.224 nan 8.230 nan 0.000 0.433 34 A N 0.260 123.092 122.820 0.020 0.000 1.908 34 A HA -0.230 4.090 4.320 0.000 0.000 0.218 34 A C 2.578 180.175 177.584 0.023 0.000 1.181 34 A CA 1.906 53.954 52.037 0.018 0.000 0.627 34 A CB -0.836 18.174 19.000 0.018 0.000 0.818 34 A HN 0.404 nan 8.150 nan 0.000 0.445 35 A N -0.290 122.550 122.820 0.033 0.000 1.884 35 A HA 0.062 4.382 4.320 0.000 0.000 0.219 35 A C 2.315 179.916 177.584 0.029 0.000 1.197 35 A CA 2.444 54.503 52.037 0.037 0.000 0.637 35 A CB -0.935 18.099 19.000 0.057 0.000 0.827 35 A HN 1.277 nan 8.150 nan 0.000 0.450 36 A N -2.290 120.548 122.820 0.030 0.000 2.307 36 A HA 0.444 4.764 4.320 0.000 0.000 0.218 36 A C 1.714 179.309 177.584 0.018 0.000 1.228 36 A CA 1.078 53.130 52.037 0.024 0.000 0.857 36 A CB -0.894 18.122 19.000 0.027 0.000 0.897 36 A HN 2.030 nan 8.150 nan 0.000 0.495 37 G N 0.188 108.998 108.800 0.016 0.000 2.155 37 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 37 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 37 G C 0.253 175.159 174.900 0.010 0.000 0.983 37 G CA 0.400 45.507 45.100 0.012 0.000 0.676 37 G HN 1.231 nan 8.290 nan 0.000 0.528 38 I N -1.383 119.194 120.570 0.012 0.000 2.532 38 I HA 0.763 4.933 4.170 0.000 0.000 0.292 38 I C 0.730 176.853 176.117 0.010 0.000 1.014 38 I CA -0.694 60.613 61.300 0.012 0.000 1.340 38 I CB 1.412 39.420 38.000 0.013 0.000 1.422 38 I HN 0.323 nan 8.210 nan 0.000 0.528 39 A N 4.530 127.355 122.820 0.008 0.000 2.440 39 A HA 0.182 4.502 4.320 0.000 0.000 0.251 39 A C 1.068 178.656 177.584 0.007 0.000 1.089 39 A CA -0.365 51.674 52.037 0.003 0.000 0.779 39 A CB 0.268 19.268 19.000 0.001 0.000 1.022 39 A HN 0.864 nan 8.150 nan 0.000 0.492 40 E N 1.229 121.427 120.200 -0.004 0.000 2.106 40 E HA -0.091 4.259 4.350 0.000 0.000 0.192 40 E C -0.267 176.337 176.600 0.007 0.000 0.984 40 E CA 1.038 57.437 56.400 -0.001 0.000 0.806 40 E CB 0.065 29.753 29.700 -0.021 0.000 0.750 40 E HN 0.663 nan 8.360 nan 0.000 0.458 41 D N 0.944 121.321 120.400 -0.038 0.000 3.133 41 D HA 0.150 4.790 4.640 0.000 0.000 0.288 41 D C -0.744 175.599 176.300 0.073 0.000 1.346 41 D CA -0.078 53.848 54.000 -0.124 0.000 0.934 41 D CB 0.883 41.434 40.800 -0.415 0.000 1.042 41 D HN -0.179 nan 8.370 nan 0.000 0.506 42 V N 1.475 121.477 119.914 0.147 0.000 2.347 42 V HA 0.163 4.283 4.120 0.000 0.000 0.280 42 V C 0.721 176.904 176.094 0.149 0.000 1.021 42 V CA -0.823 61.555 62.300 0.130 0.000 0.847 42 V CB 1.874 33.733 31.823 0.059 0.000 0.990 42 V HN -0.014 nan 8.190 nan 0.000 0.444 43 K N 3.542 124.024 120.400 0.136 0.000 2.149 43 K HA 0.319 4.639 4.320 0.000 0.000 0.245 43 K C 0.788 177.378 176.600 -0.017 0.000 1.024 43 K CA -0.642 55.646 56.287 0.000 0.000 0.899 43 K CB 0.668 33.141 32.500 -0.047 0.000 1.038 43 K HN 0.404 nan 8.250 nan 0.000 0.496 44 I N 0.702 121.226 120.570 -0.077 0.000 3.111 44 I HA -0.134 4.036 4.170 0.000 0.000 0.272 44 I C 2.117 178.189 176.117 -0.075 0.000 1.268 44 I CA 1.107 62.345 61.300 -0.104 0.000 1.467 44 I CB -1.254 36.621 38.000 -0.208 0.000 1.087 44 I HN 0.562 nan 8.210 nan 0.000 0.467 45 S N 0.843 116.543 115.700 0.001 0.000 2.461 45 S HA -0.057 4.413 4.470 0.000 0.000 0.228 45 S C 1.412 176.044 174.600 0.053 0.000 1.005 45 S CA 0.865 59.123 58.200 0.096 0.000 0.942 45 S CB 0.025 63.334 63.200 0.180 0.000 0.776 45 S HN 0.540 nan 8.310 nan 0.000 0.514 46 E N 0.188 120.410 120.200 0.036 0.000 2.603 46 E HA 0.250 4.600 4.350 0.000 0.000 0.211 46 E C -0.839 175.776 176.600 0.025 0.000 0.995 46 E CA -0.277 56.145 56.400 0.037 0.000 0.990 46 E CB 0.690 30.422 29.700 0.052 0.000 1.036 46 E HN 0.251 nan 8.360 nan 0.000 0.475 47 L N 1.611 122.841 121.223 0.011 0.000 2.281 47 L HA 0.277 4.617 4.340 0.000 0.000 0.285 47 L C -0.265 176.607 176.870 0.003 0.000 1.074 47 L CA 0.002 54.844 54.840 0.004 0.000 0.817 47 L CB 1.051 43.103 42.059 -0.013 0.000 1.168 47 L HN -0.174 nan 8.230 nan 0.000 0.434 48 S N 3.634 119.339 115.700 0.007 0.000 2.652 48 S HA 0.425 4.895 4.470 0.000 0.000 0.270 48 S C 0.292 174.894 174.600 0.004 0.000 1.243 48 S CA -0.674 57.530 58.200 0.007 0.000 0.999 48 S CB 1.047 64.252 63.200 0.009 0.000 0.973 48 S HN 0.614 nan 8.310 nan 0.000 0.544 49 E N 0.478 120.680 120.200 0.004 0.000 2.651 49 E HA 0.217 4.567 4.350 0.000 0.000 0.208 49 E C 1.119 177.722 176.600 0.004 0.000 0.997 49 E CA -0.049 56.353 56.400 0.003 0.000 1.020 49 E CB 0.394 30.095 29.700 0.002 0.000 1.052 49 E HN 0.771 nan 8.360 nan 0.000 0.465 50 G N 0.645 109.449 108.800 0.006 0.000 2.720 50 G HA2 -0.136 3.824 3.960 0.000 0.000 0.204 50 G HA3 -0.136 3.824 3.960 0.000 0.000 0.204 50 G C 1.370 176.274 174.900 0.007 0.000 1.113 50 G CA -0.012 45.092 45.100 0.006 0.000 0.805 50 G HN 0.090 nan 8.290 nan 0.000 0.536 51 Q N -0.121 119.684 119.800 0.008 0.000 2.152 51 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 51 Q C 2.325 178.330 176.000 0.008 0.000 0.985 51 Q CA 1.231 57.040 55.803 0.009 0.000 0.863 51 Q CB -0.222 28.521 28.738 0.009 0.000 0.904 51 Q HN 0.451 nan 8.270 nan 0.000 0.422 52 I N 1.326 121.900 120.570 0.006 0.000 2.335 52 I HA -0.281 3.889 4.170 0.000 0.000 0.251 52 I C 1.428 177.549 176.117 0.008 0.000 1.129 52 I CA 1.384 62.687 61.300 0.005 0.000 1.402 52 I CB -0.061 37.940 38.000 0.002 0.000 1.069 52 I HN 0.156 nan 8.210 nan 0.000 0.424 53 D N -0.930 119.475 120.400 0.008 0.000 2.110 53 D HA -0.159 4.481 4.640 0.000 0.000 0.202 53 D C 2.130 178.437 176.300 0.012 0.000 0.975 53 D CA 1.702 55.707 54.000 0.009 0.000 0.839 53 D CB -0.622 40.183 40.800 0.008 0.000 0.996 53 D HN 0.226 nan 8.370 nan 0.000 0.464 54 T N 0.822 115.384 114.554 0.013 0.000 2.962 54 T HA -0.088 4.262 4.350 0.000 0.000 0.270 54 T C 1.900 176.613 174.700 0.021 0.000 1.088 54 T CA 0.230 62.340 62.100 0.016 0.000 1.127 54 T CB -0.279 68.597 68.868 0.014 0.000 0.883 54 T HN -0.050 nan 8.240 nan 0.000 0.493 55 L N 1.524 122.759 121.223 0.020 0.000 1.944 55 L HA -0.085 4.255 4.340 0.000 0.000 0.218 55 L C 2.595 179.485 176.870 0.033 0.000 1.075 55 L CA 1.962 56.816 54.840 0.024 0.000 0.767 55 L CB -0.481 41.588 42.059 0.016 0.000 0.890 55 L HN 0.144 nan 8.230 nan 0.000 0.434 56 R N -0.418 120.098 120.500 0.028 0.000 2.105 56 R HA -0.195 4.145 4.340 0.000 0.000 0.239 56 R C 1.885 178.210 176.300 0.042 0.000 1.135 56 R CA 1.771 57.891 56.100 0.032 0.000 0.967 56 R CB -0.767 29.546 30.300 0.022 0.000 0.861 56 R HN 0.535 nan 8.270 nan 0.000 0.442 57 D N 0.332 120.754 120.400 0.035 0.000 2.123 57 D HA -0.159 4.481 4.640 0.000 0.000 0.196 57 D C 1.804 178.132 176.300 0.047 0.000 0.992 57 D CA 1.136 55.155 54.000 0.032 0.000 0.833 57 D CB 0.035 40.848 40.800 0.023 0.000 0.954 57 D HN 0.171 nan 8.370 nan 0.000 0.455 58 E N 0.010 120.252 120.200 0.071 0.000 2.216 58 E HA -0.040 4.310 4.350 0.000 0.000 0.192 58 E C 2.213 178.945 176.600 0.221 0.000 0.988 58 E CA 0.355 56.822 56.400 0.112 0.000 0.834 58 E CB 0.184 29.951 29.700 0.113 0.000 0.772 58 E HN 0.247 nan 8.360 nan 0.000 0.479 59 V N 0.736 120.773 119.914 0.205 0.000 3.041 59 V HA 0.008 4.128 4.120 0.000 0.000 0.260 59 V C 2.136 178.373 176.094 0.240 0.000 1.105 59 V CA 1.204 63.663 62.300 0.265 0.000 1.125 59 V CB -0.638 31.257 31.823 0.119 0.000 0.730 59 V HN 0.121 nan 8.190 nan 0.000 0.479 60 A N 0.042 122.939 122.820 0.128 0.000 2.235 60 A HA 0.036 4.356 4.320 0.000 0.000 0.208 60 A C 1.753 179.353 177.584 0.027 0.000 1.172 60 A CA 0.494 52.576 52.037 0.076 0.000 0.786 60 A CB -0.298 18.725 19.000 0.039 0.000 0.804 60 A HN 0.559 nan 8.150 nan 0.000 0.479 61 K N -0.619 119.764 120.400 -0.029 0.000 2.493 61 K HA 0.372 4.692 4.320 0.000 0.000 0.207 61 K C -1.287 174.992 176.600 -0.535 0.000 1.033 61 K CA 0.068 56.195 56.287 -0.266 0.000 1.161 61 K CB 0.103 32.382 32.500 -0.368 0.000 0.873 61 K HN 0.422 nan 8.250 nan 0.000 0.491 62 F N -0.570 119.387 119.950 0.011 0.000 2.619 62 F HA 0.229 4.756 4.527 0.000 0.000 0.308 62 F C -0.323 175.488 175.800 0.018 0.000 1.097 62 F CA -1.292 56.717 58.000 0.015 0.000 0.953 62 F CB 1.428 40.438 39.000 0.017 0.000 1.287 62 F HN -0.411 nan 8.300 nan 0.000 0.446 63 V N 4.048 124.104 119.914 0.237 0.000 2.348 63 V HA 0.568 4.688 4.120 0.000 0.000 0.270 63 V C -0.175 175.999 176.094 0.133 0.000 1.037 63 V CA -0.525 61.855 62.300 0.135 0.000 0.872 63 V CB 0.724 32.598 31.823 0.085 0.000 1.002 63 V HN 0.616 nan 8.190 nan 0.000 0.464 64 V N 1.952 121.936 119.914 0.117 0.000 3.182 64 V HA 0.817 4.937 4.120 0.000 0.000 0.311 64 V C 0.142 176.301 176.094 0.109 0.000 1.221 64 V CA -0.905 61.462 62.300 0.112 0.000 1.060 64 V CB 1.494 33.373 31.823 0.093 0.000 1.164 64 V HN 0.709 nan 8.190 nan 0.000 0.466 65 E N 0.382 120.675 120.200 0.155 0.000 3.708 65 E HA -0.325 4.025 4.350 0.000 0.000 0.258 65 E C 1.348 177.988 176.600 0.066 0.000 1.518 65 E CA 1.429 57.928 56.400 0.166 0.000 2.318 65 E CB -1.639 28.125 29.700 0.107 0.000 2.071 65 E HN 1.492 nan 8.360 nan 0.000 0.451 66 G N 1.048 109.861 108.800 0.022 0.000 2.596 66 G HA2 -0.371 3.589 3.960 0.000 0.000 0.223 66 G HA3 -0.371 3.589 3.960 0.000 0.000 0.223 66 G C 1.089 175.962 174.900 -0.045 0.000 1.120 66 G CA 1.746 46.824 45.100 -0.035 0.000 0.752 66 G HN 0.515 nan 8.290 nan 0.000 0.596 67 D N 0.081 120.474 120.400 -0.011 0.000 2.097 67 D HA -0.084 4.556 4.640 0.000 0.000 0.195 67 D C 2.408 178.700 176.300 -0.014 0.000 0.989 67 D CA 0.492 54.489 54.000 -0.005 0.000 0.827 67 D CB -0.187 40.623 40.800 0.017 0.000 0.966 67 D HN 0.189 nan 8.370 nan 0.000 0.456 68 L N 1.380 122.598 121.223 -0.008 0.000 1.994 68 L HA -0.137 4.203 4.340 0.000 0.000 0.208 68 L C 2.192 179.018 176.870 -0.074 0.000 1.071 68 L CA 1.447 56.280 54.840 -0.012 0.000 0.745 68 L CB -0.432 41.646 42.059 0.033 0.000 0.892 68 L HN -0.070 nan 8.230 nan 0.000 0.431 69 R N -0.066 120.337 120.500 -0.161 0.000 2.303 69 R HA -0.122 4.218 4.340 0.000 0.000 0.225 69 R C 2.125 178.337 176.300 -0.145 0.000 1.114 69 R CA 0.619 56.575 56.100 -0.239 0.000 1.007 69 R CB -0.478 29.592 30.300 -0.383 0.000 0.861 69 R HN 0.510 nan 8.270 nan 0.000 0.471 70 R N 0.454 120.900 120.500 -0.090 0.000 2.060 70 R HA -0.062 4.278 4.340 0.000 0.000 0.225 70 R C 1.912 178.181 176.300 -0.052 0.000 1.155 70 R CA 0.842 56.905 56.100 -0.062 0.000 0.930 70 R CB -0.176 30.098 30.300 -0.043 0.000 0.829 70 R HN 0.091 nan 8.270 nan 0.000 0.433 71 E N 1.177 121.354 120.200 -0.039 0.000 2.113 71 E HA -0.289 4.061 4.350 0.000 0.000 0.210 71 E C 1.947 178.530 176.600 -0.028 0.000 1.040 71 E CA 1.455 57.840 56.400 -0.024 0.000 0.847 71 E CB -0.709 28.984 29.700 -0.011 0.000 0.755 71 E HN 0.394 nan 8.360 nan 0.000 0.459 72 I N 0.994 121.542 120.570 -0.038 0.000 2.118 72 I HA -0.317 3.853 4.170 0.000 0.000 0.241 72 I C 1.939 178.024 176.117 -0.053 0.000 1.070 72 I CA 1.783 63.058 61.300 -0.041 0.000 1.327 72 I CB -0.010 37.960 38.000 -0.049 0.000 1.034 72 I HN -0.053 nan 8.210 nan 0.000 0.405 73 S N 0.463 116.124 115.700 -0.066 0.000 2.447 73 S HA -0.089 4.381 4.470 0.000 0.000 0.233 73 S C 1.764 176.330 174.600 -0.058 0.000 1.006 73 S CA 1.256 59.413 58.200 -0.072 0.000 0.957 73 S CB -0.216 62.940 63.200 -0.074 0.000 0.773 73 S HN 0.444 nan 8.310 nan 0.000 0.507 74 M N 0.779 120.354 119.600 -0.043 0.000 2.476 74 M HA 0.065 4.545 4.480 0.000 0.000 0.262 74 M C 1.639 177.926 176.300 -0.022 0.000 1.079 74 M CA 0.755 56.037 55.300 -0.030 0.000 1.104 74 M CB -0.029 32.558 32.600 -0.022 0.000 1.409 74 M HN 0.132 nan 8.290 nan 0.000 0.467 75 S N -0.338 115.347 115.700 -0.024 0.000 2.514 75 S HA 0.205 4.675 4.470 0.000 0.000 0.223 75 S C 1.602 176.197 174.600 -0.008 0.000 1.046 75 S CA -0.148 58.047 58.200 -0.009 0.000 0.914 75 S CB 0.205 63.404 63.200 -0.001 0.000 0.807 75 S HN 0.433 nan 8.310 nan 0.000 0.497 76 I N 1.395 121.935 120.570 -0.051 0.000 2.493 76 I HA -0.110 4.060 4.170 0.000 0.000 0.254 76 I C 1.925 177.988 176.117 -0.090 0.000 1.160 76 I CA 1.346 62.573 61.300 -0.122 0.000 1.445 76 I CB 0.146 37.997 38.000 -0.249 0.000 1.086 76 I HN 0.069 nan 8.210 nan 0.000 0.433 77 K N 0.801 121.173 120.400 -0.046 0.000 2.335 77 K HA 0.013 4.333 4.320 0.000 0.000 0.195 77 K C 2.047 178.655 176.600 0.013 0.000 1.058 77 K CA 0.411 56.689 56.287 -0.015 0.000 0.988 77 K CB -0.210 32.273 32.500 -0.028 0.000 0.880 77 K HN 0.070 nan 8.250 nan 0.000 0.513 78 R N 0.648 121.155 120.500 0.011 0.000 2.154 78 R HA -0.195 4.145 4.340 0.000 0.000 0.236 78 R C 1.914 178.238 176.300 0.040 0.000 1.121 78 R CA 2.511 58.624 56.100 0.022 0.000 0.915 78 R CB -0.788 29.524 30.300 0.020 0.000 0.856 78 R HN 0.229 nan 8.270 nan 0.000 0.431 79 L N 0.075 121.338 121.223 0.067 0.000 2.081 79 L HA -0.253 4.087 4.340 0.000 0.000 0.212 79 L C 2.849 179.765 176.870 0.078 0.000 1.080 79 L CA 1.699 56.590 54.840 0.085 0.000 0.754 79 L CB -0.398 41.749 42.059 0.147 0.000 0.893 79 L HN 0.429 nan 8.230 nan 0.000 0.433 80 M N -0.264 119.402 119.600 0.109 0.000 2.175 80 M HA -0.182 4.298 4.480 0.000 0.000 0.264 80 M C 1.724 178.046 176.300 0.036 0.000 1.063 80 M CA 1.633 56.980 55.300 0.079 0.000 1.119 80 M CB -0.116 32.550 32.600 0.110 0.000 1.377 80 M HN 0.178 nan 8.290 nan 0.000 0.415 81 D N 0.514 120.932 120.400 0.030 0.000 2.123 81 D HA -0.185 4.455 4.640 0.000 0.000 0.196 81 D C 2.051 178.360 176.300 0.014 0.000 0.992 81 D CA 1.463 55.473 54.000 0.017 0.000 0.833 81 D CB -0.576 40.232 40.800 0.013 0.000 0.954 81 D HN 0.414 nan 8.370 nan 0.000 0.455 82 L N 0.175 121.409 121.223 0.018 0.000 2.012 82 L HA -0.123 4.217 4.340 0.000 0.000 0.210 82 L C 1.678 178.553 176.870 0.009 0.000 1.073 82 L CA 1.449 56.298 54.840 0.015 0.000 0.748 82 L CB -0.600 41.471 42.059 0.022 0.000 0.891 82 L HN 0.249 nan 8.230 nan 0.000 0.431 83 G N -1.372 107.430 108.800 0.005 0.000 2.165 83 G HA2 -0.240 3.721 3.960 0.000 0.000 0.226 83 G HA3 -0.240 3.721 3.960 0.000 0.000 0.226 83 G C 0.271 175.159 174.900 -0.020 0.000 1.035 83 G CA -0.142 44.951 45.100 -0.011 0.000 0.744 83 G HN 0.299 nan 8.290 nan 0.000 0.501 84 C N -1.028 118.265 119.300 -0.012 0.000 2.812 84 C HA 0.112 4.572 4.460 0.000 0.000 0.395 84 C C 2.078 177.049 174.990 -0.032 0.000 1.256 84 C CA 0.843 59.863 59.018 0.003 0.000 1.962 84 C CB -0.415 27.336 27.740 0.019 0.000 2.701 84 C HN 0.580 nan 8.230 nan 0.000 0.702 85 Y N 1.804 122.077 120.300 -0.045 0.000 2.040 85 Y HA -0.280 4.270 4.550 0.000 0.000 0.275 85 Y C 2.579 178.412 175.900 -0.112 0.000 1.171 85 Y CA 2.371 60.435 58.100 -0.059 0.000 1.123 85 Y CB -0.243 38.190 38.460 -0.045 0.000 0.963 85 Y HN 0.637 nan 8.280 nan 0.000 0.493 86 R N 0.062 120.521 120.500 -0.069 0.000 2.105 86 R HA -0.112 4.228 4.340 0.000 0.000 0.239 86 R C 2.448 178.451 176.300 -0.495 0.000 1.135 86 R CA 0.860 56.818 56.100 -0.236 0.000 0.967 86 R CB -1.126 29.142 30.300 -0.053 0.000 0.861 86 R HN 0.522 nan 8.270 nan 0.000 0.442 87 G N 2.197 110.856 108.800 -0.235 0.000 2.942 87 G HA2 -0.257 3.704 3.960 0.000 0.000 0.199 87 G HA3 -0.257 3.704 3.960 0.000 0.000 0.199 87 G C 1.352 176.165 174.900 -0.145 0.000 1.440 87 G CA 0.751 45.787 45.100 -0.107 0.000 0.815 87 G HN 0.140 nan 8.290 nan 0.000 0.675 88 L N -0.137 121.007 121.223 -0.133 0.000 2.123 88 L HA -0.251 4.089 4.340 0.000 0.000 0.217 88 L C 2.974 179.758 176.870 -0.143 0.000 1.081 88 L CA 1.757 56.528 54.840 -0.115 0.000 0.772 88 L CB -0.470 41.503 42.059 -0.144 0.000 0.890 88 L HN 0.188 nan 8.230 nan 0.000 0.437 89 R N -0.556 119.777 120.500 -0.279 0.000 2.170 89 R HA -0.165 4.175 4.340 0.000 0.000 0.242 89 R C 2.172 178.381 176.300 -0.151 0.000 1.145 89 R CA 1.245 57.169 56.100 -0.294 0.000 0.984 89 R CB -0.375 29.613 30.300 -0.521 0.000 0.869 89 R HN 0.472 nan 8.270 nan 0.000 0.455 90 H N -0.810 118.212 119.070 -0.078 0.000 2.547 90 H HA 0.011 4.567 4.556 0.000 0.000 0.272 90 H C 1.680 176.983 175.328 -0.040 0.000 0.989 90 H CA 1.266 57.285 56.048 -0.048 0.000 1.214 90 H CB 0.141 29.881 29.762 -0.037 0.000 1.389 90 H HN 0.230 nan 8.280 nan 0.000 0.577 91 R N 1.270 121.808 120.500 0.064 0.000 2.148 91 R HA -0.036 4.304 4.340 0.000 0.000 0.223 91 R C 1.833 178.142 176.300 0.015 0.000 1.088 91 R CA 1.172 57.289 56.100 0.029 0.000 0.985 91 R CB -0.117 30.186 30.300 0.005 0.000 0.880 91 R HN 0.051 nan 8.270 nan 0.000 0.451 92 R N -0.294 120.210 120.500 0.007 0.000 2.472 92 R HA 0.235 4.575 4.340 0.000 0.000 0.279 92 R C 0.026 176.335 176.300 0.015 0.000 0.953 92 R CA 0.588 56.691 56.100 0.004 0.000 1.088 92 R CB 0.525 30.820 30.300 -0.008 0.000 1.197 92 R HN 0.455 nan 8.270 nan 0.000 0.536 93 G N 1.886 110.708 108.800 0.036 0.000 2.246 93 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 93 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 93 G C -0.166 174.756 174.900 0.038 0.000 1.055 93 G CA 0.295 45.430 45.100 0.058 0.000 0.851 93 G HN 0.216 nan 8.290 nan 0.000 0.500 94 L N 0.260 121.485 121.223 0.004 0.000 2.426 94 L HA 0.336 4.676 4.340 0.000 0.000 0.271 94 L C -1.368 175.505 176.870 0.005 0.000 1.169 94 L CA -2.051 52.785 54.840 -0.007 0.000 0.836 94 L CB 0.145 42.178 42.059 -0.044 0.000 1.112 94 L HN -0.062 nan 8.230 nan 0.000 0.465 95 P HA -0.098 nan 4.420 nan 0.000 0.264 95 P C 0.164 177.504 177.300 0.067 0.000 1.173 95 P CA 0.220 63.352 63.100 0.054 0.000 0.761 95 P CB 0.693 32.429 31.700 0.059 0.000 0.794 96 V N 3.421 123.382 119.914 0.080 0.000 3.204 96 V HA 0.110 4.230 4.120 0.000 0.000 0.218 96 V C 1.260 177.426 176.094 0.121 0.000 1.159 96 V CA 0.560 62.922 62.300 0.104 0.000 1.282 96 V CB -0.535 31.316 31.823 0.047 0.000 1.225 96 V HN 0.456 nan 8.190 nan 0.000 0.509 97 R N 0.956 121.509 120.500 0.087 0.000 2.863 97 R HA 0.309 4.649 4.340 0.000 0.000 0.273 97 R C 0.552 176.883 176.300 0.052 0.000 1.057 97 R CA 0.420 56.558 56.100 0.062 0.000 1.191 97 R CB -0.252 30.081 30.300 0.055 0.000 1.104 97 R HN 0.536 nan 8.270 nan 0.000 0.519 98 G N 0.416 109.237 108.800 0.035 0.000 2.414 98 G HA2 0.111 4.071 3.960 0.000 0.000 0.236 98 G HA3 0.111 4.071 3.960 0.000 0.000 0.236 98 G C -0.334 174.583 174.900 0.029 0.000 1.293 98 G CA 0.148 45.263 45.100 0.025 0.000 0.869 98 G HN 0.545 nan 8.290 nan 0.000 0.556 99 Q N 0.467 120.284 119.800 0.028 0.000 3.038 99 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 99 Q C -0.660 175.358 176.000 0.030 0.000 1.015 99 Q CA -0.790 55.029 55.803 0.028 0.000 0.975 99 Q CB 0.627 29.384 28.738 0.032 0.000 2.240 99 Q HN 0.762 nan 8.270 nan 0.000 0.559 100 R N 0.434 120.948 120.500 0.024 0.000 2.694 100 R HA 0.234 4.574 4.340 0.000 0.000 0.268 100 R C 0.837 177.156 176.300 0.031 0.000 1.061 100 R CA 0.955 57.069 56.100 0.023 0.000 1.133 100 R CB 0.459 30.769 30.300 0.017 0.000 1.020 100 R HN 0.737 nan 8.270 nan 0.000 0.475 101 T N -2.431 112.144 114.554 0.035 0.000 3.084 101 T HA 0.089 4.439 4.350 0.000 0.000 0.270 101 T C 1.001 175.719 174.700 0.030 0.000 1.008 101 T CA -0.378 61.747 62.100 0.041 0.000 0.900 101 T CB 0.151 69.058 68.868 0.066 0.000 1.084 101 T HN 0.632 nan 8.240 nan 0.000 0.538 102 K N 1.579 121.993 120.400 0.023 0.000 2.190 102 K HA 0.301 4.621 4.320 0.000 0.000 0.202 102 K C 0.811 177.420 176.600 0.015 0.000 1.045 102 K CA 0.654 56.952 56.287 0.017 0.000 0.976 102 K CB 0.098 32.606 32.500 0.014 0.000 0.849 102 K HN 0.401 nan 8.250 nan 0.000 0.468 103 T N -2.373 112.190 114.554 0.015 0.000 2.693 103 T HA 0.226 4.576 4.350 0.000 0.000 0.304 103 T C -1.015 173.693 174.700 0.014 0.000 1.471 103 T CA -0.716 61.391 62.100 0.012 0.000 0.993 103 T CB 0.753 69.627 68.868 0.010 0.000 1.554 103 T HN 0.196 nan 8.240 nan 0.000 0.496 104 N N -0.135 118.572 118.700 0.012 0.000 2.681 104 N HA -0.082 4.658 4.740 0.000 0.000 0.259 104 N C -0.014 175.505 175.510 0.015 0.000 1.066 104 N CA 1.041 54.098 53.050 0.012 0.000 0.717 104 N CB -1.288 37.206 38.487 0.011 0.000 0.885 104 N HN 1.416 nan 8.380 nan 0.000 0.547 105 A N 0.780 123.609 122.820 0.015 0.000 2.455 105 A HA 0.210 4.530 4.320 0.000 0.000 0.233 105 A C 1.482 179.075 177.584 0.016 0.000 0.968 105 A CA -0.228 51.819 52.037 0.017 0.000 1.189 105 A CB 0.301 19.313 19.000 0.019 0.000 1.175 105 A HN 0.232 nan 8.150 nan 0.000 0.451 106 R N 0.863 121.371 120.500 0.013 0.000 2.117 106 R HA -0.106 4.234 4.340 0.000 0.000 0.243 106 R C 0.848 177.156 176.300 0.013 0.000 1.143 106 R CA 1.970 58.077 56.100 0.012 0.000 0.968 106 R CB -1.051 29.255 30.300 0.010 0.000 0.863 106 R HN 0.632 nan 8.270 nan 0.000 0.444 107 T N -2.229 112.334 114.554 0.015 0.000 3.313 107 T HA 0.506 4.856 4.350 0.000 0.000 0.263 107 T C 0.705 175.417 174.700 0.020 0.000 0.983 107 T CA -0.570 61.540 62.100 0.016 0.000 0.963 107 T CB 0.600 69.477 68.868 0.015 0.000 1.141 107 T HN 0.073 nan 8.240 nan 0.000 0.526 108 R N 0.788 121.301 120.500 0.022 0.000 3.730 108 R HA 0.357 4.697 4.340 0.000 0.000 0.089 108 R C 1.396 177.712 176.300 0.026 0.000 0.744 108 R CA 0.366 56.483 56.100 0.028 0.000 1.870 108 R CB -0.432 29.888 30.300 0.033 0.000 1.596 108 R HN 0.093 nan 8.270 nan 0.000 0.447 109 K N 0.153 120.566 120.400 0.021 0.000 2.211 109 K HA 0.277 4.597 4.320 0.000 0.000 0.201 109 K C 0.049 176.657 176.600 0.013 0.000 1.052 109 K CA 1.042 57.339 56.287 0.017 0.000 0.973 109 K CB 0.230 32.739 32.500 0.016 0.000 0.766 109 K HN 0.407 nan 8.250 nan 0.000 0.466 110 G N 0.727 109.535 108.800 0.013 0.000 2.498 110 G HA2 -0.145 3.815 3.960 0.000 0.000 0.651 110 G HA3 -0.145 3.815 3.960 0.000 0.000 0.651 110 G C -3.064 171.841 174.900 0.010 0.000 1.284 110 G CA -0.644 44.462 45.100 0.011 0.000 0.950 110 G HN 0.070 nan 8.290 nan 0.000 0.511 111 P HA 0.489 nan 4.420 nan 0.000 0.301 111 P C -0.102 177.202 177.300 0.007 0.000 1.309 111 P CA -0.706 62.399 63.100 0.007 0.000 0.782 111 P CB 0.844 32.548 31.700 0.006 0.000 1.282 112 R N -0.293 120.211 120.500 0.006 0.000 2.574 112 R HA 0.420 4.760 4.340 0.000 0.000 0.266 112 R C 0.377 176.680 176.300 0.005 0.000 1.157 112 R CA -0.716 55.387 56.100 0.006 0.000 1.187 112 R CB 0.230 30.533 30.300 0.005 0.000 1.179 112 R HN 0.230 nan 8.270 nan 0.000 0.600 113 K N 0.000 120.403 120.400 0.004 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.289 56.287 0.004 0.000 0.838 113 K CB 0.000 32.502 32.500 0.003 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543