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_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.002 0.000 0.893 5 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 6 I N 4.431 125.000 120.570 -0.002 0.000 2.845 6 I HA -0.040 4.130 4.170 0.000 0.000 0.296 6 I C 0.351 176.467 176.117 -0.002 0.000 1.216 6 I CA 0.822 62.121 61.300 -0.002 0.000 1.438 6 I CB 0.040 38.039 38.000 -0.002 0.000 1.342 6 I HN 0.083 nan 8.210 nan 0.000 0.577 7 R N 6.764 127.262 120.500 -0.003 0.000 2.514 7 R HA 0.673 5.013 4.340 0.000 0.000 0.301 7 R C -0.824 175.473 176.300 -0.004 0.000 0.962 7 R CA -0.785 55.312 56.100 -0.004 0.000 0.882 7 R CB 2.046 32.344 30.300 -0.004 0.000 1.143 7 R HN 0.540 nan 8.270 nan 0.000 0.452 8 I N 3.535 124.102 120.570 -0.005 0.000 2.439 8 I HA 0.352 4.522 4.170 0.000 0.000 0.283 8 I C -0.290 175.823 176.117 -0.007 0.000 1.023 8 I CA -0.587 60.710 61.300 -0.005 0.000 1.100 8 I CB 1.680 39.678 38.000 -0.004 0.000 1.238 8 I HN 0.399 nan 8.210 nan 0.000 0.445 9 R N 6.896 127.390 120.500 -0.010 0.000 2.288 9 R HA 0.595 4.935 4.340 0.000 0.000 0.326 9 R C -1.069 175.220 176.300 -0.018 0.000 0.959 9 R CA -0.653 55.439 56.100 -0.014 0.000 0.834 9 R CB 1.707 31.998 30.300 -0.016 0.000 1.157 9 R HN 0.511 nan 8.270 nan 0.000 0.470 10 L N 4.458 125.671 121.223 -0.016 0.000 2.265 10 L HA 0.444 4.784 4.340 0.000 0.000 0.289 10 L C -0.241 176.610 176.870 -0.031 0.000 1.033 10 L CA -0.396 54.432 54.840 -0.020 0.000 0.814 10 L CB 0.964 43.019 42.059 -0.006 0.000 1.203 10 L HN 0.443 nan 8.230 nan 0.000 0.423 11 K N 3.757 124.120 120.400 -0.061 0.000 2.578 11 K HA 0.817 5.137 4.320 0.000 0.000 0.250 11 K C -1.074 175.418 176.600 -0.179 0.000 0.955 11 K CA -0.458 55.774 56.287 -0.092 0.000 0.825 11 K CB 2.753 35.199 32.500 -0.091 0.000 1.151 11 K HN 0.621 nan 8.250 nan 0.000 0.432 12 A N 2.094 124.796 122.820 -0.197 0.000 2.593 12 A HA 0.648 4.968 4.320 0.000 0.000 0.290 12 A C -0.315 177.080 177.584 -0.316 0.000 1.126 12 A CA -0.806 51.053 52.037 -0.298 0.000 0.695 12 A CB 0.370 19.310 19.000 -0.101 0.000 1.290 12 A HN 0.574 nan 8.150 nan 0.000 0.414 13 F N 0.593 120.520 119.950 -0.039 0.000 2.022 13 F HA -0.023 4.504 4.527 0.000 0.000 0.293 13 F C 0.965 176.604 175.800 -0.269 0.000 1.142 13 F CA 1.215 59.144 58.000 -0.118 0.000 1.177 13 F CB -0.011 38.936 39.000 -0.087 0.000 0.982 13 F HN 0.438 nan 8.300 nan 0.000 0.473 14 D N -0.715 119.734 120.400 0.082 0.000 2.294 14 D HA 0.070 4.710 4.640 0.000 0.000 0.250 14 D C 0.830 177.258 176.300 0.214 0.000 1.058 14 D CA -0.116 53.899 54.000 0.026 0.000 0.950 14 D CB 0.761 41.652 40.800 0.151 0.000 1.158 14 D HN 0.479 nan 8.370 nan 0.000 0.453 15 H N -0.495 118.723 119.070 0.247 0.000 2.470 15 H HA 0.092 4.648 4.556 0.000 0.000 0.289 15 H C 0.542 175.960 175.328 0.150 0.000 1.033 15 H CA -0.161 56.086 56.048 0.331 0.000 1.331 15 H CB 0.252 30.174 29.762 0.268 0.000 1.414 15 H HN -0.083 nan 8.280 nan 0.000 0.545 16 R N 1.102 121.763 120.500 0.268 0.000 4.160 16 R HA 0.069 4.409 4.340 0.000 0.000 0.216 16 R C 0.147 176.504 176.300 0.094 0.000 2.009 16 R CA 0.107 56.251 56.100 0.073 0.000 1.664 16 R CB -0.325 29.997 30.300 0.036 0.000 1.216 16 R HN 0.490 nan 8.270 nan 0.000 0.648 17 L N -2.220 119.069 121.223 0.111 0.000 1.326 17 L HA 0.139 4.479 4.340 0.000 0.000 0.115 17 L C 1.135 178.053 176.870 0.080 0.000 1.379 17 L CA 0.341 55.234 54.840 0.089 0.000 1.199 17 L CB -0.504 41.619 42.059 0.106 0.000 2.485 17 L HN 0.057 nan 8.230 nan 0.000 0.472 18 I N 0.674 121.309 120.570 0.108 0.000 2.614 18 I HA -0.204 3.966 4.170 0.000 0.000 0.258 18 I C 0.850 177.013 176.117 0.076 0.000 1.189 18 I CA 2.074 63.426 61.300 0.087 0.000 1.462 18 I CB 0.168 38.235 38.000 0.112 0.000 1.092 18 I HN 0.472 nan 8.210 nan 0.000 0.442 19 D N -0.865 119.586 120.400 0.086 0.000 2.379 19 D HA 0.054 4.694 4.640 0.000 0.000 0.218 19 D C 0.439 176.758 176.300 0.031 0.000 1.006 19 D CA 0.343 54.375 54.000 0.053 0.000 0.893 19 D CB 0.239 41.069 40.800 0.050 0.000 1.019 19 D HN 0.278 nan 8.370 nan 0.000 0.503 20 Q N 0.177 119.996 119.800 0.032 0.000 2.222 20 Q HA 0.587 4.927 4.340 0.000 0.000 0.252 20 Q C -0.183 175.830 176.000 0.022 0.000 0.926 20 Q CA -0.615 55.200 55.803 0.019 0.000 0.899 20 Q CB 1.908 30.651 28.738 0.009 0.000 1.250 20 Q HN 0.157 nan 8.270 nan 0.000 0.441 21 A N 1.242 124.072 122.820 0.016 0.000 2.466 21 A HA -0.195 4.125 4.320 0.000 0.000 0.295 21 A C 0.593 178.186 177.584 0.015 0.000 1.465 21 A CA 1.350 53.395 52.037 0.015 0.000 0.744 21 A CB -2.224 16.786 19.000 0.016 0.000 1.098 21 A HN 0.913 nan 8.150 nan 0.000 0.402 22 T N -4.880 109.682 114.554 0.013 0.000 3.147 22 T HA 0.519 4.869 4.350 0.000 0.000 0.275 22 T C 1.492 176.198 174.700 0.009 0.000 0.879 22 T CA 0.861 62.968 62.100 0.013 0.000 0.863 22 T CB -0.289 68.589 68.868 0.017 0.000 1.236 22 T HN 1.724 nan 8.240 nan 0.000 0.582 23 A N 2.616 125.441 122.820 0.008 0.000 2.066 23 A HA 0.024 4.344 4.320 0.000 0.000 0.218 23 A C 2.216 179.803 177.584 0.005 0.000 1.157 23 A CA 1.271 53.312 52.037 0.006 0.000 0.670 23 A CB -0.448 18.555 19.000 0.005 0.000 0.804 23 A HN 0.584 nan 8.150 nan 0.000 0.453 24 E N 0.750 120.953 120.200 0.005 0.000 2.472 24 E HA -0.110 4.240 4.350 0.000 0.000 0.200 24 E C 1.153 177.756 176.600 0.004 0.000 1.046 24 E CA 1.135 57.538 56.400 0.004 0.000 0.871 24 E CB -0.329 29.374 29.700 0.005 0.000 0.806 24 E HN 0.737 nan 8.360 nan 0.000 0.533 25 I N -0.561 120.011 120.570 0.004 0.000 4.471 25 I HA 0.016 4.186 4.170 0.000 0.000 0.326 25 I C 1.924 178.042 176.117 0.002 0.000 1.300 25 I CA 0.004 61.306 61.300 0.003 0.000 1.237 25 I CB 0.417 38.419 38.000 0.002 0.000 1.195 25 I HN -0.148 nan 8.210 nan 0.000 0.427 26 V N 1.315 121.230 119.914 0.003 0.000 2.453 26 V HA -0.184 3.936 4.120 0.000 0.000 0.247 26 V C 2.484 178.579 176.094 0.002 0.000 1.048 26 V CA 1.958 64.260 62.300 0.002 0.000 1.049 26 V CB -0.484 31.341 31.823 0.003 0.000 0.672 26 V HN 0.345 nan 8.190 nan 0.000 0.457 27 E N 1.710 121.912 120.200 0.002 0.000 2.013 27 E HA -0.258 4.092 4.350 0.000 0.000 0.202 27 E C 2.383 178.984 176.600 0.001 0.000 1.018 27 E CA 2.766 59.167 56.400 0.002 0.000 0.834 27 E CB -0.789 28.912 29.700 0.002 0.000 0.770 27 E HN 0.684 nan 8.360 nan 0.000 0.459 28 T N -1.416 113.139 114.554 0.002 0.000 2.759 28 T HA -0.097 4.253 4.350 0.000 0.000 0.269 28 T C 1.962 176.663 174.700 0.001 0.000 1.042 28 T CA 1.644 63.744 62.100 0.001 0.000 1.140 28 T CB -0.746 68.123 68.868 0.002 0.000 0.864 28 T HN 0.267 nan 8.240 nan 0.000 0.455 29 A N 1.816 124.636 122.820 0.001 0.000 2.178 29 A HA -0.041 4.279 4.320 0.000 0.000 0.218 29 A C 2.356 179.940 177.584 0.001 0.000 1.157 29 A CA 1.237 53.275 52.037 0.001 0.000 0.689 29 A CB -0.574 18.427 19.000 0.001 0.000 0.787 29 A HN 0.648 nan 8.150 nan 0.000 0.465 30 K N 0.042 120.443 120.400 0.001 0.000 2.007 30 K HA -0.161 4.159 4.320 0.000 0.000 0.206 30 K C 2.348 178.949 176.600 0.000 0.000 1.047 30 K CA 1.274 57.561 56.287 0.001 0.000 0.937 30 K CB -0.328 32.172 32.500 0.001 0.000 0.718 30 K HN 0.634 nan 8.250 nan 0.000 0.438 31 R N 1.371 121.871 120.500 0.001 0.000 2.097 31 R HA -0.160 4.180 4.340 0.000 0.000 0.236 31 R C 2.317 178.617 176.300 0.000 0.000 1.135 31 R CA 2.360 58.460 56.100 0.000 0.000 0.934 31 R CB -1.905 28.395 30.300 0.001 0.000 0.846 31 R HN 0.323 nan 8.270 nan 0.000 0.431 32 T N -1.616 112.939 114.554 0.000 0.000 2.777 32 T HA 0.029 4.379 4.350 0.000 0.000 0.266 32 T C 1.660 176.360 174.700 0.000 0.000 1.040 32 T CA 0.913 63.013 62.100 0.000 0.000 1.141 32 T CB -0.615 68.253 68.868 0.000 0.000 0.868 32 T HN 0.480 nan 8.240 nan 0.000 0.444 33 G N 0.178 108.978 108.800 0.000 0.000 2.829 33 G HA2 0.575 4.535 3.960 0.000 0.000 0.173 33 G HA3 0.575 4.535 3.960 0.000 0.000 0.173 33 G C 0.668 175.568 174.900 0.000 0.000 1.476 33 G CA -0.111 44.989 45.100 0.000 0.000 1.072 33 G HN 0.888 nan 8.290 nan 0.000 0.577 34 A N -1.848 120.972 122.820 -0.000 0.000 2.709 34 A HA 0.433 4.753 4.320 0.000 0.000 0.212 34 A C 0.193 177.777 177.584 -0.000 0.000 1.280 34 A CA 0.870 52.907 52.037 -0.000 0.000 1.034 34 A CB -0.043 18.957 19.000 -0.000 0.000 1.255 34 A HN 0.829 nan 8.150 nan 0.000 0.547 35 Q N -0.581 119.219 119.800 -0.000 0.000 2.575 35 Q HA 0.709 5.049 4.340 0.000 0.000 0.290 35 Q C -1.117 174.883 176.000 -0.000 0.000 0.963 35 Q CA -0.738 55.065 55.803 -0.000 0.000 0.783 35 Q CB 1.958 30.696 28.738 -0.000 0.000 1.467 35 Q HN 0.719 nan 8.270 nan 0.000 0.402 36 V N -1.827 118.087 119.914 0.000 0.000 3.040 36 V HA 0.749 4.869 4.120 0.000 0.000 0.312 36 V C -0.885 175.209 176.094 -0.000 0.000 1.115 36 V CA -1.089 61.211 62.300 0.000 0.000 0.998 36 V CB 2.100 33.923 31.823 0.000 0.000 1.042 36 V HN 0.805 nan 8.190 nan 0.000 0.433 37 R N 1.329 121.829 120.500 0.000 0.000 2.514 37 R HA 0.626 4.966 4.340 0.000 0.000 0.301 37 R C 0.473 176.773 176.300 0.000 0.000 0.962 37 R CA 0.035 56.135 56.100 -0.000 0.000 0.882 37 R CB 2.126 32.426 30.300 -0.000 0.000 1.143 37 R HN 1.170 nan 8.270 nan 0.000 0.452 38 G N 2.597 111.397 108.800 0.000 0.000 2.631 38 G HA2 0.187 4.147 3.960 0.000 0.000 0.271 38 G HA3 0.187 4.147 3.960 0.000 0.000 0.271 38 G C -2.172 172.728 174.900 0.001 0.000 1.302 38 G CA -0.679 44.421 45.100 0.001 0.000 1.002 38 G HN 0.345 nan 8.290 nan 0.000 0.519 39 P HA 0.345 nan 4.420 nan 0.000 0.285 39 P C -0.446 176.854 177.300 0.001 0.000 1.448 39 P CA -0.178 62.924 63.100 0.004 0.000 0.953 39 P CB 0.754 32.458 31.700 0.007 0.000 1.175 40 I N 5.833 126.403 120.570 0.000 0.000 2.371 40 I HA 0.247 4.417 4.170 0.000 0.000 0.290 40 I C -1.816 174.299 176.117 -0.003 0.000 1.028 40 I CA -2.546 58.753 61.300 -0.002 0.000 1.345 40 I CB 0.802 38.800 38.000 -0.002 0.000 1.407 40 I HN 0.058 nan 8.210 nan 0.000 0.501 41 P HA 0.175 nan 4.420 nan 0.000 0.273 41 P C -0.896 176.399 177.300 -0.007 0.000 1.252 41 P CA -0.176 62.918 63.100 -0.010 0.000 0.809 41 P CB 0.554 32.244 31.700 -0.016 0.000 1.017 42 L N -0.837 120.382 121.223 -0.008 0.000 2.582 42 L HA 0.454 4.794 4.340 0.000 0.000 0.257 42 L C -2.670 174.197 176.870 -0.006 0.000 0.974 42 L CA -1.949 52.888 54.840 -0.005 0.000 0.851 42 L CB 1.713 43.771 42.059 -0.002 0.000 1.424 42 L HN 0.187 nan 8.230 nan 0.000 0.412 43 P HA 0.090 nan 4.420 nan 0.000 0.258 43 P C -1.050 176.252 177.300 0.003 0.000 1.172 43 P CA 0.346 63.444 63.100 -0.003 0.000 0.762 43 P CB 0.209 31.907 31.700 -0.003 0.000 0.764 44 T N 4.361 118.920 114.554 0.008 0.000 2.743 44 T HA 0.249 4.599 4.350 0.000 0.000 0.293 44 T C 0.319 175.036 174.700 0.028 0.000 0.945 44 T CA -0.292 61.824 62.100 0.026 0.000 1.030 44 T CB 0.165 69.060 68.868 0.046 0.000 0.912 44 T HN 0.141 nan 8.240 nan 0.000 0.483 45 R N 4.023 124.539 120.500 0.027 0.000 2.220 45 R HA 0.366 4.706 4.340 0.000 0.000 0.340 45 R C -0.091 176.228 176.300 0.032 0.000 1.076 45 R CA -0.338 55.774 56.100 0.021 0.000 0.920 45 R CB -0.123 30.186 30.300 0.014 0.000 1.062 45 R HN 0.696 nan 8.270 nan 0.000 0.469 46 K N 1.153 121.566 120.400 0.022 0.000 2.439 46 K HA 0.661 4.981 4.320 0.000 0.000 0.260 46 K C -1.029 175.558 176.600 -0.021 0.000 1.032 46 K CA -1.007 55.292 56.287 0.020 0.000 0.882 46 K CB 1.790 34.301 32.500 0.019 0.000 1.420 46 K HN 0.305 nan 8.250 nan 0.000 0.455 47 E N -0.334 119.823 120.200 -0.072 0.000 2.450 47 E HA 0.557 4.907 4.350 0.000 0.000 0.272 47 E C -1.578 174.792 176.600 -0.383 0.000 0.967 47 E CA -1.080 55.170 56.400 -0.250 0.000 0.818 47 E CB 2.065 31.638 29.700 -0.212 0.000 1.401 47 E HN 0.603 nan 8.360 nan 0.000 0.450 48 R N 0.407 120.426 120.500 -0.802 0.000 2.979 48 R HA 0.421 4.761 4.340 0.000 0.000 0.245 48 R C -1.847 173.870 176.300 -0.972 0.000 1.104 48 R CA -0.424 55.297 56.100 -0.631 0.000 1.056 48 R CB 0.229 30.375 30.300 -0.256 0.000 1.265 48 R HN 0.384 nan 8.270 nan 0.000 0.470 49 F N 0.524 120.550 119.950 0.127 0.000 2.712 49 F HA 0.737 5.264 4.527 0.000 0.000 0.367 49 F C -0.033 175.898 175.800 0.219 0.000 1.132 49 F CA -0.952 57.119 58.000 0.118 0.000 1.066 49 F CB 2.471 41.469 39.000 -0.003 0.000 1.416 49 F HN 0.411 nan 8.300 nan 0.000 0.515 50 T N 0.936 115.721 114.554 0.385 0.000 3.071 50 T HA 0.605 4.955 4.350 0.000 0.000 0.311 50 T C -1.437 173.432 174.700 0.282 0.000 1.042 50 T CA -0.603 61.685 62.100 0.314 0.000 1.028 50 T CB 1.657 70.619 68.868 0.156 0.000 1.068 50 T HN 0.351 nan 8.240 nan 0.000 0.451 51 V N 3.502 123.612 119.914 0.328 0.000 2.540 51 V HA 0.476 4.597 4.120 0.000 0.000 0.302 51 V C -0.369 175.819 176.094 0.157 0.000 1.035 51 V CA -1.024 61.413 62.300 0.230 0.000 0.873 51 V CB 1.903 33.893 31.823 0.278 0.000 0.992 51 V HN 0.814 nan 8.190 nan 0.000 0.428 52 L N 5.306 126.586 121.223 0.095 0.000 2.456 52 L HA 0.284 4.624 4.340 0.000 0.000 0.277 52 L C 1.017 177.922 176.870 0.059 0.000 1.124 52 L CA 0.765 55.641 54.840 0.061 0.000 0.880 52 L CB -0.023 42.063 42.059 0.044 0.000 1.192 52 L HN 0.703 nan 8.230 nan 0.000 0.463 53 I N 1.976 122.573 120.570 0.045 0.000 2.493 53 I HA -0.132 4.038 4.170 0.000 0.000 0.254 53 I C 1.033 177.170 176.117 0.034 0.000 1.160 53 I CA 0.365 61.688 61.300 0.038 0.000 1.445 53 I CB 0.250 38.257 38.000 0.012 0.000 1.086 53 I HN 0.727 nan 8.210 nan 0.000 0.433 54 S N 1.645 117.364 115.700 0.031 0.000 2.600 54 S HA 0.141 4.611 4.470 0.000 0.000 0.265 54 S C -1.423 173.208 174.600 0.051 0.000 1.325 54 S CA -0.855 57.367 58.200 0.036 0.000 1.002 54 S CB 0.585 63.802 63.200 0.028 0.000 0.921 54 S HN 0.252 nan 8.310 nan 0.000 0.554 55 P HA 0.155 nan 4.420 nan 0.000 0.267 55 P C -0.366 177.018 177.300 0.141 0.000 1.289 55 P CA 0.466 63.613 63.100 0.077 0.000 0.866 55 P CB 0.140 31.875 31.700 0.059 0.000 1.309 56 H N -0.441 118.634 119.070 0.008 0.000 3.069 56 H HA 0.185 4.741 4.556 0.000 0.000 0.294 56 H C 0.215 175.547 175.328 0.007 0.000 1.144 56 H CA -0.012 56.040 56.048 0.007 0.000 1.579 56 H CB 1.684 31.449 29.762 0.005 0.000 2.174 56 H HN -0.133 nan 8.280 nan 0.000 0.456 57 V N 2.677 122.429 119.914 -0.271 0.000 0.691 57 V HA -0.392 3.728 4.120 0.000 0.000 0.092 57 V C 0.324 176.361 176.094 -0.095 0.000 0.768 57 V CA 1.490 63.652 62.300 -0.229 0.000 3.097 57 V CB -1.628 29.978 31.823 -0.361 0.000 0.180 57 V HN 1.252 nan 8.190 nan 0.000 0.062 58 N N -0.496 118.157 118.700 -0.079 0.000 2.629 58 N HA -0.151 4.589 4.740 0.000 0.000 0.278 58 N C 0.041 175.535 175.510 -0.026 0.000 1.102 58 N CA 0.808 53.834 53.050 -0.040 0.000 0.759 58 N CB -0.519 37.954 38.487 -0.024 0.000 0.911 58 N HN 0.757 nan 8.380 nan 0.000 0.553 59 K N 0.608 120.992 120.400 -0.026 0.000 2.458 59 K HA -0.014 4.306 4.320 0.000 0.000 0.194 59 K C 0.615 177.209 176.600 -0.010 0.000 1.024 59 K CA 0.735 57.013 56.287 -0.014 0.000 1.108 59 K CB 0.074 32.566 32.500 -0.014 0.000 0.846 59 K HN 0.680 nan 8.250 nan 0.000 0.518 60 D N -0.215 120.177 120.400 -0.013 0.000 2.289 60 D HA -0.010 4.630 4.640 0.000 0.000 0.207 60 D C 0.259 176.552 176.300 -0.012 0.000 0.966 60 D CA 0.172 54.164 54.000 -0.012 0.000 0.868 60 D CB 0.251 41.043 40.800 -0.013 0.000 0.943 60 D HN -0.009 nan 8.370 nan 0.000 0.514 61 A N 0.532 123.346 122.820 -0.011 0.000 2.310 61 A HA 0.651 4.971 4.320 0.000 0.000 0.304 61 A C -0.595 176.985 177.584 -0.007 0.000 1.231 61 A CA -0.871 51.158 52.037 -0.013 0.000 0.799 61 A CB 0.836 19.830 19.000 -0.011 0.000 1.162 61 A HN 0.054 nan 8.150 nan 0.000 0.486 62 R N 1.891 122.385 120.500 -0.010 0.000 2.628 62 R HA 0.324 4.664 4.340 0.000 0.000 0.288 62 R C -1.518 174.763 176.300 -0.032 0.000 0.980 62 R CA -0.871 55.229 56.100 0.000 0.000 0.891 62 R CB 2.324 32.638 30.300 0.022 0.000 1.188 62 R HN 0.751 nan 8.270 nan 0.000 0.450 63 D N 2.291 122.662 120.400 -0.048 0.000 2.343 63 D HA -0.009 4.631 4.640 0.000 0.000 0.255 63 D C -0.701 175.438 176.300 -0.269 0.000 1.187 63 D CA 0.286 54.160 54.000 -0.209 0.000 0.875 63 D CB 1.124 41.738 40.800 -0.310 0.000 1.136 63 D HN 0.159 nan 8.370 nan 0.000 0.469 64 Q N 3.599 123.233 119.800 -0.276 0.000 2.314 64 Q HA 0.197 4.537 4.340 0.000 0.000 0.259 64 Q C -1.260 174.617 176.000 -0.205 0.000 0.951 64 Q CA -0.524 55.207 55.803 -0.120 0.000 0.909 64 Q CB 0.902 29.599 28.738 -0.069 0.000 1.236 64 Q HN 0.478 nan 8.270 nan 0.000 0.444 65 Y N 1.066 121.393 120.300 0.044 0.000 2.457 65 Y HA 0.433 4.983 4.550 0.000 0.000 0.333 65 Y C 0.546 176.429 175.900 -0.028 0.000 1.119 65 Y CA -0.527 57.611 58.100 0.062 0.000 1.143 65 Y CB 1.882 40.475 38.460 0.222 0.000 1.230 65 Y HN 0.498 nan 8.280 nan 0.000 0.469 66 E N 1.559 121.857 120.200 0.164 0.000 2.433 66 E HA 0.663 5.013 4.350 0.000 0.000 0.273 66 E C -1.639 174.998 176.600 0.063 0.000 0.950 66 E CA -1.123 55.295 56.400 0.031 0.000 0.796 66 E CB 3.350 33.058 29.700 0.013 0.000 1.330 66 E HN 0.571 nan 8.360 nan 0.000 0.455 67 I N 1.189 121.770 120.570 0.017 0.000 2.548 67 I HA 0.163 4.333 4.170 0.000 0.000 0.258 67 I C -1.476 174.668 176.117 0.046 0.000 1.335 67 I CA -0.199 61.134 61.300 0.055 0.000 1.208 67 I CB 0.406 38.480 38.000 0.123 0.000 1.540 67 I HN 0.414 nan 8.210 nan 0.000 0.450 68 R N 4.086 124.613 120.500 0.046 0.000 2.489 68 R HA 0.388 4.728 4.340 0.000 0.000 0.287 68 R C -0.478 175.855 176.300 0.056 0.000 1.053 68 R CA 0.309 56.456 56.100 0.078 0.000 1.036 68 R CB 0.884 31.279 30.300 0.160 0.000 0.966 68 R HN 0.453 nan 8.270 nan 0.000 0.432 69 T N 3.525 118.138 114.554 0.099 0.000 3.064 69 T HA 0.181 4.531 4.350 0.000 0.000 0.367 69 T C -0.525 174.237 174.700 0.103 0.000 1.202 69 T CA -0.624 61.521 62.100 0.076 0.000 1.133 69 T CB 0.136 69.062 68.868 0.096 0.000 1.074 69 T HN 0.534 nan 8.240 nan 0.000 0.519 70 H N 2.078 121.159 119.070 0.017 0.000 2.998 70 H HA 0.215 4.771 4.556 0.000 0.000 0.353 70 H C -0.088 175.229 175.328 -0.018 0.000 1.099 70 H CA -0.277 55.771 56.048 0.001 0.000 1.393 70 H CB 0.671 30.444 29.762 0.018 0.000 1.343 70 H HN 0.349 nan 8.280 nan 0.000 0.609 71 L N 3.643 124.929 121.223 0.104 0.000 2.492 71 L HA 0.354 4.694 4.340 0.000 0.000 0.258 71 L C -0.540 176.344 176.870 0.024 0.000 1.028 71 L CA -0.247 54.618 54.840 0.041 0.000 0.900 71 L CB 0.880 42.950 42.059 0.019 0.000 1.191 71 L HN 0.490 nan 8.230 nan 0.000 0.459 72 R N 2.514 123.031 120.500 0.027 0.000 2.387 72 R HA 0.534 4.874 4.340 0.000 0.000 0.314 72 R C -0.178 176.129 176.300 0.011 0.000 0.958 72 R CA -0.702 55.406 56.100 0.014 0.000 0.846 72 R CB 2.490 32.800 30.300 0.017 0.000 1.147 72 R HN 0.355 nan 8.270 nan 0.000 0.447 73 L N 2.575 123.800 121.223 0.004 0.000 2.766 73 L HA 0.166 4.506 4.340 0.000 0.000 0.241 73 L C 0.958 177.828 176.870 -0.000 0.000 1.080 73 L CA 0.562 55.401 54.840 -0.001 0.000 0.909 73 L CB 0.507 42.564 42.059 -0.004 0.000 1.277 73 L HN 0.697 nan 8.230 nan 0.000 0.510 74 V N -1.322 118.593 119.914 0.001 0.000 0.637 74 V HA -0.358 3.762 4.120 0.000 0.000 0.092 74 V C 0.501 176.595 176.094 -0.000 0.000 1.449 74 V CA 0.941 63.242 62.300 0.001 0.000 3.266 74 V CB -0.959 30.866 31.823 0.002 0.000 0.524 74 V HN 0.543 nan 8.190 nan 0.000 0.528 75 D N 0.523 120.922 120.400 -0.001 0.000 2.942 75 D HA -0.123 4.517 4.640 0.000 0.000 0.251 75 D C -0.327 175.972 176.300 -0.002 0.000 1.054 75 D CA 0.774 54.772 54.000 -0.002 0.000 0.826 75 D CB -0.935 39.864 40.800 -0.003 0.000 1.044 75 D HN 0.726 nan 8.370 nan 0.000 0.429 76 I N 0.598 121.167 120.570 -0.001 0.000 2.710 76 I HA 0.043 4.213 4.170 0.000 0.000 0.286 76 I C 1.166 177.282 176.117 -0.001 0.000 1.181 76 I CA -0.104 61.196 61.300 -0.001 0.000 1.430 76 I CB 0.873 38.873 38.000 -0.001 0.000 1.367 76 I HN 0.039 nan 8.210 nan 0.000 0.577 77 V N 2.746 122.659 119.914 -0.001 0.000 2.487 77 V HA 0.650 4.770 4.120 0.000 0.000 0.298 77 V C -0.575 175.518 176.094 -0.001 0.000 1.028 77 V CA -0.498 61.801 62.300 -0.001 0.000 0.860 77 V CB 1.805 33.627 31.823 -0.001 0.000 0.991 77 V HN 0.678 nan 8.190 nan 0.000 0.427 78 E N 5.888 126.087 120.200 -0.001 0.000 2.274 78 E HA 0.371 4.721 4.350 0.000 0.000 0.269 78 E C -2.504 174.096 176.600 -0.001 0.000 0.891 78 E CA -1.418 54.981 56.400 -0.001 0.000 0.784 78 E CB 3.155 32.855 29.700 -0.001 0.000 1.225 78 E HN 0.572 nan 8.360 nan 0.000 0.412 79 P HA -0.002 nan 4.420 nan 0.000 0.241 79 P C 0.139 177.438 177.300 -0.001 0.000 1.191 79 P CA 0.273 63.373 63.100 -0.001 0.000 0.771 79 P CB 0.346 32.045 31.700 -0.001 0.000 0.929 80 T N 1.685 116.239 114.554 -0.000 0.000 2.767 80 T HA 0.233 4.583 4.350 0.000 0.000 0.288 80 T C 0.619 175.319 174.700 -0.000 0.000 0.963 80 T CA -0.208 61.892 62.100 -0.000 0.000 1.019 80 T CB 1.242 70.109 68.868 -0.000 0.000 0.923 80 T HN -0.042 nan 8.240 nan 0.000 0.468 81 E N 1.819 122.019 120.200 -0.000 0.000 2.734 81 E HA 0.126 4.476 4.350 0.000 0.000 0.211 81 E C 0.810 177.410 176.600 -0.000 0.000 0.991 81 E CA -0.085 56.315 56.400 -0.000 0.000 1.065 81 E CB 0.662 30.361 29.700 -0.000 0.000 1.047 81 E HN 0.537 nan 8.360 nan 0.000 0.470 82 K N 0.419 120.819 120.400 -0.000 0.000 2.358 82 K HA 0.103 4.423 4.320 0.000 0.000 0.200 82 K C 1.098 177.699 176.600 0.000 0.000 1.030 82 K CA 0.328 56.615 56.287 -0.000 0.000 1.097 82 K CB 0.483 32.983 32.500 0.000 0.000 0.862 82 K HN -0.121 nan 8.250 nan 0.000 0.534 83 T N 0.528 115.082 114.554 -0.000 0.000 2.867 83 T HA -0.113 4.237 4.350 0.000 0.000 0.268 83 T C 1.857 176.557 174.700 0.000 0.000 1.057 83 T CA 1.453 63.553 62.100 -0.000 0.000 1.136 83 T CB -0.161 68.707 68.868 -0.000 0.000 0.874 83 T HN 0.207 nan 8.240 nan 0.000 0.466 84 V N 2.200 122.114 119.914 -0.000 0.000 2.407 84 V HA -0.225 3.895 4.120 0.000 0.000 0.248 84 V C 2.134 178.228 176.094 0.000 0.000 1.055 84 V CA 1.814 64.114 62.300 -0.000 0.000 1.049 84 V CB -1.003 30.820 31.823 -0.000 0.000 0.662 84 V HN 0.489 nan 8.190 nan 0.000 0.455 85 D N 2.844 123.244 120.400 0.000 0.000 2.212 85 D HA -0.284 4.356 4.640 0.000 0.000 0.197 85 D C 2.119 178.419 176.300 0.001 0.000 1.004 85 D CA 2.026 56.026 54.000 0.000 0.000 0.864 85 D CB -0.700 40.101 40.800 0.000 0.000 1.027 85 D HN 0.629 nan 8.370 nan 0.000 0.455 86 A N 0.010 122.831 122.820 0.001 0.000 2.225 86 A HA -0.051 4.269 4.320 0.000 0.000 0.215 86 A C 2.137 179.722 177.584 0.001 0.000 1.164 86 A CA 0.653 52.690 52.037 0.001 0.000 0.710 86 A CB -0.573 18.428 19.000 0.001 0.000 0.780 86 A HN 0.267 nan 8.150 nan 0.000 0.473 87 L N -1.917 119.307 121.223 0.001 0.000 2.049 87 L HA 0.117 4.457 4.340 0.000 0.000 0.203 87 L C 2.145 179.015 176.870 0.001 0.000 1.074 87 L CA 2.064 56.904 54.840 0.001 0.000 0.749 87 L CB -0.155 41.904 42.059 0.000 0.000 0.907 87 L HN 0.423 nan 8.230 nan 0.000 0.439 88 M N -2.519 117.081 119.600 0.001 0.000 2.312 88 M HA 0.098 4.579 4.480 0.000 0.000 0.260 88 M C 2.010 178.311 176.300 0.001 0.000 1.253 88 M CA 0.501 55.801 55.300 0.000 0.000 1.114 88 M CB 0.226 32.825 32.600 -0.000 0.000 1.660 88 M HN 0.091 nan 8.290 nan 0.000 0.581 89 R N 0.491 120.991 120.500 0.001 0.000 2.066 89 R HA 0.079 4.419 4.340 0.000 0.000 0.224 89 R C 1.957 178.258 176.300 0.002 0.000 1.122 89 R CA 1.037 57.138 56.100 0.001 0.000 0.974 89 R CB -0.938 29.362 30.300 0.001 0.000 0.871 89 R HN 0.264 nan 8.270 nan 0.000 0.435 90 L N 0.382 121.606 121.223 0.002 0.000 2.046 90 L HA -0.040 4.300 4.340 0.000 0.000 0.208 90 L C -0.081 176.790 176.870 0.002 0.000 1.077 90 L CA 1.812 56.653 54.840 0.002 0.000 0.747 90 L CB -0.054 42.006 42.059 0.002 0.000 0.896 90 L HN 0.097 nan 8.230 nan 0.000 0.432 91 D N -1.132 119.270 120.400 0.002 0.000 2.340 91 D HA 0.571 5.211 4.640 0.000 0.000 0.243 91 D C -1.206 175.096 176.300 0.003 0.000 0.988 91 D CA -0.324 53.678 54.000 0.003 0.000 0.959 91 D CB 2.382 43.184 40.800 0.003 0.000 1.226 91 D HN -0.007 nan 8.370 nan 0.000 0.509 92 L N 0.138 121.364 121.223 0.004 0.000 2.622 92 L HA 0.742 5.082 4.340 0.000 0.000 0.258 92 L C -2.116 174.757 176.870 0.006 0.000 0.996 92 L CA -0.371 54.472 54.840 0.005 0.000 0.858 92 L CB 1.936 43.998 42.059 0.005 0.000 1.449 92 L HN 0.521 nan 8.230 nan 0.000 0.411 93 A N 2.218 125.043 122.820 0.007 0.000 2.565 93 A HA 0.954 5.274 4.320 0.000 0.000 0.298 93 A C -1.672 175.918 177.584 0.010 0.000 1.062 93 A CA 0.071 52.113 52.037 0.010 0.000 0.723 93 A CB 0.987 19.992 19.000 0.008 0.000 1.282 93 A HN 1.769 nan 8.150 nan 0.000 0.400 94 A N 0.139 122.969 122.820 0.017 0.000 2.479 94 A HA 0.917 5.237 4.320 0.000 0.000 0.296 94 A C 1.077 178.680 177.584 0.033 0.000 1.121 94 A CA -0.081 51.968 52.037 0.021 0.000 0.743 94 A CB 0.960 19.975 19.000 0.025 0.000 1.323 94 A HN 2.849 nan 8.150 nan 0.000 0.415 95 G N -1.519 107.307 108.800 0.044 0.000 2.184 95 G HA2 0.037 3.997 3.960 0.000 0.000 0.264 95 G HA3 0.037 3.997 3.960 0.000 0.000 0.264 95 G C 0.263 175.169 174.900 0.010 0.000 0.975 95 G CA 0.754 45.895 45.100 0.069 0.000 0.642 95 G HN 2.150 nan 8.290 nan 0.000 0.536 96 V N 0.343 120.245 119.914 -0.020 0.000 2.623 96 V HA 0.602 4.723 4.120 0.000 0.000 0.304 96 V C -0.323 175.737 176.094 -0.056 0.000 1.054 96 V CA -0.345 61.922 62.300 -0.055 0.000 0.882 96 V CB 1.747 33.555 31.823 -0.026 0.000 1.002 96 V HN 0.378 nan 8.190 nan 0.000 0.424 97 D N 5.068 125.418 120.400 -0.083 0.000 2.426 97 D HA 0.189 4.829 4.640 0.000 0.000 0.261 97 D C -0.411 175.866 176.300 -0.038 0.000 1.245 97 D CA 0.508 54.471 54.000 -0.061 0.000 0.917 97 D CB 0.710 41.465 40.800 -0.074 0.000 1.123 97 D HN 0.400 nan 8.370 nan 0.000 0.508 98 V N 5.227 125.126 119.914 -0.025 0.000 2.370 98 V HA 0.400 4.520 4.120 0.000 0.000 0.283 98 V C -0.015 176.071 176.094 -0.013 0.000 1.023 98 V CA -0.560 61.731 62.300 -0.016 0.000 0.857 98 V CB 1.274 33.091 31.823 -0.010 0.000 0.985 98 V HN 0.606 nan 8.190 nan 0.000 0.443 99 Q N 5.311 125.103 119.800 -0.012 0.000 2.345 99 Q HA 0.664 5.004 4.340 0.000 0.000 0.275 99 Q C -1.674 174.322 176.000 -0.008 0.000 1.063 99 Q CA -0.557 55.240 55.803 -0.010 0.000 0.819 99 Q CB 2.881 31.611 28.738 -0.013 0.000 1.356 99 Q HN 0.876 nan 8.270 nan 0.000 0.418 100 I N -1.241 119.325 120.570 -0.006 0.000 2.969 100 I HA 0.794 4.964 4.170 0.000 0.000 0.307 100 I C -0.608 175.507 176.117 -0.004 0.000 1.149 100 I CA -0.686 60.611 61.300 -0.004 0.000 1.008 100 I CB 2.509 40.507 38.000 -0.003 0.000 1.232 100 I HN 0.405 nan 8.210 nan 0.000 0.435 101 S N 2.293 117.991 115.700 -0.003 0.000 2.806 101 S HA 0.683 5.153 4.470 0.000 0.000 0.306 101 S C -0.773 173.826 174.600 -0.002 0.000 1.167 101 S CA -0.611 57.588 58.200 -0.003 0.000 0.847 101 S CB 1.898 65.096 63.200 -0.003 0.000 1.216 101 S HN 0.650 nan 8.310 nan 0.000 0.532 102 L N 0.000 121.222 121.223 -0.002 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 102 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502