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 3i20_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 1 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 2 A N 1.368 124.258 122.820 0.117 0.000 2.438 2 A HA 0.488 4.808 4.320 0.000 0.000 0.280 2 A C 0.805 178.481 177.584 0.154 0.000 1.160 2 A CA 0.300 52.402 52.037 0.108 0.000 0.821 2 A CB -0.055 18.980 19.000 0.059 0.000 1.101 2 A HN 0.387 nan 8.150 nan 0.000 0.515 3 K N 1.911 122.377 120.400 0.109 0.000 2.217 3 K HA 0.127 4.447 4.320 0.000 0.000 0.202 3 K C 0.067 176.633 176.600 -0.056 0.000 1.051 3 K CA 0.973 57.269 56.287 0.014 0.000 0.952 3 K CB 0.052 32.551 32.500 -0.002 0.000 0.736 3 K HN 0.718 nan 8.250 nan 0.000 0.453 4 I N 1.539 122.098 120.570 -0.019 0.000 2.545 4 I HA 0.251 4.421 4.170 0.000 0.000 0.292 4 I C -0.935 175.176 176.117 -0.011 0.000 1.040 4 I CA -1.004 60.279 61.300 -0.028 0.000 1.068 4 I CB 2.114 40.103 38.000 -0.018 0.000 1.251 4 I HN 0.042 nan 8.210 nan 0.000 0.424 5 R N 4.141 124.633 120.500 -0.014 0.000 2.604 5 R HA 0.639 4.979 4.340 0.000 0.000 0.270 5 R C 0.022 176.320 176.300 -0.002 0.000 1.052 5 R CA -0.867 55.231 56.100 -0.004 0.000 0.902 5 R CB 1.437 31.738 30.300 0.002 0.000 1.233 5 R HN 0.441 nan 8.270 nan 0.000 0.455 6 R N 1.002 121.503 120.500 0.002 0.000 3.212 6 R HA -0.236 4.104 4.340 0.000 0.000 0.670 6 R C -0.750 175.553 176.300 0.004 0.000 0.241 6 R CA 2.402 58.504 56.100 0.003 0.000 2.048 6 R CB -1.103 29.200 30.300 0.005 0.000 0.722 6 R HN 0.968 nan 8.270 nan 0.000 0.666 7 D N 1.775 122.179 120.400 0.006 0.000 2.451 7 D HA 0.191 4.831 4.640 0.000 0.000 0.254 7 D C -0.539 175.769 176.300 0.012 0.000 1.204 7 D CA 0.981 54.987 54.000 0.010 0.000 0.896 7 D CB -0.002 40.805 40.800 0.012 0.000 1.136 7 D HN 0.234 nan 8.370 nan 0.000 0.499 8 D N 1.265 121.675 120.400 0.017 0.000 2.530 8 D HA -0.013 4.627 4.640 0.000 0.000 0.193 8 D C -0.998 175.325 176.300 0.038 0.000 1.243 8 D CA -0.440 53.575 54.000 0.026 0.000 0.803 8 D CB 1.013 41.819 40.800 0.010 0.000 1.955 8 D HN 0.241 nan 8.370 nan 0.000 0.529 9 E N 2.155 122.396 120.200 0.067 0.000 2.223 9 E HA 0.453 4.803 4.350 0.000 0.000 0.282 9 E C -0.447 176.219 176.600 0.110 0.000 1.046 9 E CA -0.546 55.896 56.400 0.070 0.000 0.857 9 E CB 0.940 30.696 29.700 0.093 0.000 1.055 9 E HN 0.299 nan 8.360 nan 0.000 0.409 10 V N 2.967 122.915 119.914 0.055 0.000 2.914 10 V HA 0.586 4.706 4.120 0.000 0.000 0.314 10 V C -0.507 175.600 176.094 0.023 0.000 1.084 10 V CA -1.036 61.313 62.300 0.081 0.000 0.963 10 V CB 1.742 33.594 31.823 0.047 0.000 1.025 10 V HN 0.744 nan 8.190 nan 0.000 0.432 11 I N 3.277 123.894 120.570 0.078 0.000 2.428 11 I HA 0.575 4.745 4.170 0.000 0.000 0.296 11 I C -0.142 175.989 176.117 0.023 0.000 0.985 11 I CA -0.702 60.611 61.300 0.021 0.000 1.260 11 I CB 1.823 39.900 38.000 0.127 0.000 1.389 11 I HN 0.680 nan 8.210 nan 0.000 0.484 12 V N 7.739 127.650 119.914 -0.005 0.000 2.775 12 V HA 0.047 4.167 4.120 0.000 0.000 0.299 12 V C 0.847 176.948 176.094 0.012 0.000 1.062 12 V CA 0.077 62.377 62.300 0.001 0.000 1.063 12 V CB 1.529 33.345 31.823 -0.012 0.000 0.994 12 V HN 0.754 nan 8.190 nan 0.000 0.483 13 L N 2.480 123.710 121.223 0.012 0.000 2.642 13 L HA 0.244 4.584 4.340 0.000 0.000 0.233 13 L C 0.415 177.290 176.870 0.009 0.000 1.077 13 L CA 0.486 55.335 54.840 0.015 0.000 0.879 13 L CB 0.780 42.849 42.059 0.017 0.000 1.151 13 L HN 0.913 nan 8.230 nan 0.000 0.495 14 T N -2.173 112.383 114.554 0.004 0.000 3.105 14 T HA 0.644 4.994 4.350 0.000 0.000 0.321 14 T C -0.232 174.467 174.700 -0.002 0.000 1.135 14 T CA -0.415 61.686 62.100 0.002 0.000 1.053 14 T CB 1.725 70.594 68.868 0.002 0.000 1.133 14 T HN 0.226 nan 8.240 nan 0.000 0.463 15 G N 2.484 111.283 108.800 -0.002 0.000 3.190 15 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 15 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 15 G C 0.231 175.128 174.900 -0.006 0.000 1.033 15 G CA -0.053 45.045 45.100 -0.004 0.000 0.797 15 G HN 0.960 nan 8.290 nan 0.000 0.567 16 K N 0.283 120.680 120.400 -0.007 0.000 10.951 16 K HA -0.271 4.049 4.320 0.000 0.000 0.527 16 K C 1.000 177.594 176.600 -0.010 0.000 0.394 16 K CA 2.529 58.811 56.287 -0.008 0.000 1.929 16 K CB -1.183 31.311 32.500 -0.010 0.000 0.787 16 K HN 0.705 nan 8.250 nan 0.000 1.223 17 D N 1.660 122.053 120.400 -0.012 0.000 2.395 17 D HA 0.085 4.725 4.640 0.000 0.000 0.226 17 D C 1.301 177.593 176.300 -0.014 0.000 1.146 17 D CA -0.094 53.897 54.000 -0.016 0.000 0.830 17 D CB 0.360 41.148 40.800 -0.020 0.000 0.958 17 D HN 0.194 nan 8.370 nan 0.000 0.501 18 K N 0.569 120.963 120.400 -0.009 0.000 2.298 18 K HA -0.240 4.080 4.320 0.000 0.000 0.206 18 K C 1.459 178.057 176.600 -0.004 0.000 0.807 18 K CA 2.106 58.390 56.287 -0.004 0.000 1.023 18 K CB -0.914 31.585 32.500 -0.002 0.000 1.086 18 K HN 0.362 nan 8.250 nan 0.000 0.566 19 G N 0.862 109.657 108.800 -0.008 0.000 3.690 19 G HA2 0.136 4.096 3.960 0.000 0.000 0.283 19 G HA3 0.136 4.096 3.960 0.000 0.000 0.283 19 G C 0.137 175.013 174.900 -0.039 0.000 1.057 19 G CA -0.280 44.814 45.100 -0.011 0.000 0.821 19 G HN 0.136 nan 8.290 nan 0.000 0.526 20 K N 0.300 120.674 120.400 -0.044 0.000 2.159 20 K HA 0.549 4.869 4.320 0.000 0.000 0.242 20 K C 0.571 177.107 176.600 -0.106 0.000 1.043 20 K CA 0.428 56.674 56.287 -0.068 0.000 0.856 20 K CB 0.384 32.852 32.500 -0.052 0.000 1.072 20 K HN 0.155 nan 8.250 nan 0.000 0.514 21 R N -1.422 118.996 120.500 -0.137 0.000 2.799 21 R HA 0.742 5.082 4.340 0.000 0.000 0.270 21 R C -1.067 175.156 176.300 -0.129 0.000 1.010 21 R CA -0.792 55.194 56.100 -0.191 0.000 0.916 21 R CB 2.425 32.505 30.300 -0.368 0.000 1.228 21 R HN 0.741 nan 8.270 nan 0.000 0.469 22 G N 0.737 109.472 108.800 -0.109 0.000 2.377 22 G HA2 0.132 4.092 3.960 0.000 0.000 0.297 22 G HA3 0.132 4.092 3.960 0.000 0.000 0.297 22 G C -1.800 173.078 174.900 -0.035 0.000 1.547 22 G CA -0.936 44.124 45.100 -0.065 0.000 0.833 22 G HN 0.420 nan 8.290 nan 0.000 0.583 23 K N 0.250 120.636 120.400 -0.022 0.000 2.414 23 K HA 0.344 4.664 4.320 0.000 0.000 0.272 23 K C 0.046 176.642 176.600 -0.007 0.000 0.993 23 K CA -0.344 55.939 56.287 -0.007 0.000 0.964 23 K CB 0.771 33.269 32.500 -0.004 0.000 0.925 23 K HN 0.210 nan 8.250 nan 0.000 0.487 24 V N 6.675 126.588 119.914 -0.000 0.000 2.338 24 V HA 0.012 4.132 4.120 0.000 0.000 0.255 24 V C 1.236 177.328 176.094 -0.002 0.000 1.082 24 V CA -0.271 62.028 62.300 -0.002 0.000 0.951 24 V CB 0.715 32.539 31.823 0.001 0.000 1.102 24 V HN 0.788 nan 8.190 nan 0.000 0.489 25 K N 3.765 124.163 120.400 -0.004 0.000 2.113 25 K HA -0.140 4.180 4.320 0.000 0.000 0.208 25 K C 0.682 177.280 176.600 -0.002 0.000 1.047 25 K CA 1.568 57.853 56.287 -0.004 0.000 0.928 25 K CB -0.259 32.237 32.500 -0.006 0.000 0.716 25 K HN 1.047 nan 8.250 nan 0.000 0.446 26 N N -3.747 114.952 118.700 -0.002 0.000 3.545 26 N HA 0.147 4.887 4.740 0.000 0.000 0.227 26 N C -1.634 173.875 175.510 -0.001 0.000 1.380 26 N CA -0.721 52.329 53.050 -0.001 0.000 0.892 26 N CB 1.314 39.800 38.487 -0.001 0.000 1.441 26 N HN -0.212 nan 8.380 nan 0.000 0.497 27 V N 0.660 120.574 119.914 -0.000 0.000 2.881 27 V HA 0.777 4.897 4.120 0.000 0.000 0.316 27 V C -1.204 174.890 176.094 0.000 0.000 1.070 27 V CA -0.662 61.638 62.300 0.000 0.000 0.976 27 V CB 1.481 33.305 31.823 0.002 0.000 1.038 27 V HN 0.694 nan 8.190 nan 0.000 0.446 28 L N 3.780 125.002 121.223 -0.000 0.000 2.409 28 L HA 0.440 4.780 4.340 0.000 0.000 0.262 28 L C 1.299 178.169 176.870 -0.001 0.000 0.992 28 L CA -0.197 54.643 54.840 -0.001 0.000 0.817 28 L CB 2.463 44.521 42.059 -0.002 0.000 1.350 28 L HN 0.828 nan 8.230 nan 0.000 0.411 29 S N -0.678 115.022 115.700 -0.001 0.000 2.392 29 S HA -0.236 4.234 4.470 0.000 0.000 0.232 29 S C 1.675 176.274 174.600 -0.001 0.000 1.041 29 S CA 1.816 60.015 58.200 -0.001 0.000 1.026 29 S CB -0.526 62.673 63.200 -0.002 0.000 0.845 29 S HN 0.711 nan 8.310 nan 0.000 0.465 30 S N 1.314 117.013 115.700 -0.002 0.000 2.423 30 S HA 0.135 4.605 4.470 0.000 0.000 0.238 30 S C 1.773 176.372 174.600 -0.002 0.000 1.028 30 S CA 1.128 59.327 58.200 -0.002 0.000 1.000 30 S CB -1.050 62.149 63.200 -0.003 0.000 0.797 30 S HN 1.368 nan 8.310 nan 0.000 0.487 31 G N 0.390 109.190 108.800 -0.001 0.000 2.159 31 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 31 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 31 G C -0.233 174.667 174.900 -0.001 0.000 0.986 31 G CA -0.063 45.037 45.100 -0.000 0.000 0.651 31 G HN 0.509 nan 8.290 nan 0.000 0.523 32 K N 0.160 120.559 120.400 -0.002 0.000 2.203 32 K HA 0.756 5.076 4.320 0.000 0.000 0.251 32 K C 0.448 177.046 176.600 -0.003 0.000 0.944 32 K CA -0.556 55.729 56.287 -0.003 0.000 0.829 32 K CB 2.883 35.381 32.500 -0.004 0.000 1.125 32 K HN 0.456 nan 8.250 nan 0.000 0.430 33 V N -1.008 118.904 119.914 -0.003 0.000 3.234 33 V HA 0.593 4.713 4.120 0.000 0.000 0.317 33 V C -0.222 175.869 176.094 -0.005 0.000 1.147 33 V CA -1.044 61.254 62.300 -0.003 0.000 1.037 33 V CB 1.307 33.128 31.823 -0.003 0.000 1.148 33 V HN 0.635 nan 8.190 nan 0.000 0.455 34 I N 1.327 121.893 120.570 -0.006 0.000 2.495 34 I HA 0.352 4.522 4.170 0.000 0.000 0.277 34 I C -0.906 175.206 176.117 -0.009 0.000 1.045 34 I CA -0.457 60.838 61.300 -0.008 0.000 1.135 34 I CB 1.677 39.672 38.000 -0.008 0.000 1.241 34 I HN 0.358 nan 8.210 nan 0.000 0.469 35 V N 6.053 125.961 119.914 -0.011 0.000 2.432 35 V HA 0.121 4.241 4.120 0.000 0.000 0.275 35 V C 0.562 176.645 176.094 -0.017 0.000 1.043 35 V CA -0.660 61.632 62.300 -0.013 0.000 0.925 35 V CB 1.432 33.246 31.823 -0.016 0.000 0.985 35 V HN 0.802 nan 8.190 nan 0.000 0.466 36 E N 3.752 123.941 120.200 -0.018 0.000 2.436 36 E HA 0.276 4.626 4.350 0.000 0.000 0.262 36 E C 1.048 177.634 176.600 -0.024 0.000 1.063 36 E CA 0.216 56.604 56.400 -0.019 0.000 0.944 36 E CB 0.324 30.014 29.700 -0.017 0.000 0.950 36 E HN 1.072 nan 8.360 nan 0.000 0.444 37 G N 2.895 111.682 108.800 -0.022 0.000 2.233 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.270 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.270 37 G C 0.339 175.224 174.900 -0.025 0.000 1.011 37 G CA 0.684 45.770 45.100 -0.023 0.000 0.762 37 G HN 0.470 nan 8.290 nan 0.000 0.511 38 I N -0.373 120.183 120.570 -0.023 0.000 6.336 38 I HA 0.197 4.367 4.170 0.000 0.000 0.232 38 I C 1.236 177.341 176.117 -0.020 0.000 0.812 38 I CA -0.329 60.957 61.300 -0.023 0.000 2.004 38 I CB -1.046 36.941 38.000 -0.022 0.000 1.381 38 I HN 0.063 nan 8.210 nan 0.000 0.477 39 N N 2.474 121.163 118.700 -0.018 0.000 2.416 39 N HA 0.092 4.832 4.740 0.000 0.000 0.291 39 N C -0.761 174.736 175.510 -0.020 0.000 1.257 39 N CA 0.317 53.357 53.050 -0.018 0.000 1.043 39 N CB -0.812 37.665 38.487 -0.016 0.000 1.441 39 N HN 0.230 nan 8.380 nan 0.000 0.490 40 L N 2.468 123.679 121.223 -0.021 0.000 2.312 40 L HA 0.460 4.800 4.340 0.000 0.000 0.281 40 L C -0.023 176.831 176.870 -0.028 0.000 1.070 40 L CA -0.905 53.921 54.840 -0.023 0.000 0.805 40 L CB 1.073 43.119 42.059 -0.021 0.000 1.174 40 L HN 0.166 nan 8.230 nan 0.000 0.434 41 V N 0.480 120.374 119.914 -0.034 0.000 2.925 41 V HA 0.549 4.669 4.120 0.000 0.000 0.311 41 V C -0.880 175.178 176.094 -0.059 0.000 1.104 41 V CA -1.156 61.115 62.300 -0.048 0.000 0.954 41 V CB 2.018 33.808 31.823 -0.054 0.000 1.022 41 V HN 0.550 nan 8.190 nan 0.000 0.427 42 K N 2.768 123.119 120.400 -0.083 0.000 2.300 42 K HA 0.462 4.782 4.320 0.000 0.000 0.264 42 K C -0.112 176.369 176.600 -0.198 0.000 1.083 42 K CA -0.230 55.998 56.287 -0.097 0.000 0.958 42 K CB 0.883 33.343 32.500 -0.066 0.000 1.318 42 K HN 0.637 nan 8.250 nan 0.000 0.448 43 K N 0.925 121.237 120.400 -0.148 0.000 2.219 43 K HA 0.090 4.410 4.320 0.000 0.000 0.258 43 K C -0.165 176.343 176.600 -0.152 0.000 1.008 43 K CA -0.117 56.064 56.287 -0.176 0.000 0.928 43 K CB 0.443 32.900 32.500 -0.072 0.000 0.983 43 K HN 0.658 nan 8.250 nan 0.000 0.484 44 H N 0.934 120.003 119.070 -0.002 0.000 2.539 44 H HA 0.048 4.604 4.556 -0.000 0.000 0.293 44 H C -0.104 175.223 175.328 -0.001 0.000 1.156 44 H CA -0.314 55.733 56.048 -0.002 0.000 1.012 44 H CB 0.380 30.141 29.762 -0.002 0.000 1.600 44 H HN 0.434 nan 8.280 nan 0.000 0.538 45 Q N 2.542 122.393 119.800 0.085 0.000 2.955 45 Q HA -0.140 4.200 4.340 0.000 0.000 0.361 45 Q C -0.088 175.942 176.000 0.050 0.000 1.060 45 Q CA 0.602 56.435 55.803 0.049 0.000 1.177 45 Q CB 0.448 29.203 28.738 0.028 0.000 0.991 45 Q HN 0.434 nan 8.270 nan 0.000 0.414 46 K N 5.627 126.052 120.400 0.041 0.000 2.326 46 K HA 0.253 4.573 4.320 0.000 0.000 0.275 46 K C -2.081 174.531 176.600 0.020 0.000 1.018 46 K CA -1.445 54.860 56.287 0.031 0.000 0.962 46 K CB 0.549 33.064 32.500 0.026 0.000 0.953 46 K HN 0.496 nan 8.250 nan 0.000 0.475 47 P HA 0.031 nan 4.420 nan 0.000 0.274 47 P C -1.144 176.161 177.300 0.008 0.000 1.231 47 P CA -0.370 62.736 63.100 0.010 0.000 0.790 47 P CB 1.052 32.756 31.700 0.007 0.000 0.951 48 V N 4.042 123.960 119.914 0.006 0.000 2.509 48 V HA 0.201 4.321 4.120 0.000 0.000 0.289 48 V C -1.873 174.224 176.094 0.004 0.000 1.026 48 V CA -2.166 60.137 62.300 0.005 0.000 0.872 48 V CB 1.676 33.502 31.823 0.005 0.000 1.017 48 V HN 0.275 nan 8.190 nan 0.000 0.436 49 P HA -0.189 nan 4.420 nan 0.000 0.219 49 P C 0.664 177.965 177.300 0.002 0.000 1.158 49 P CA 2.095 65.197 63.100 0.002 0.000 0.895 49 P CB 0.086 31.787 31.700 0.002 0.000 0.792 50 A N 0.184 123.006 122.820 0.002 0.000 2.785 50 A HA 0.238 4.558 4.320 0.000 0.000 0.294 50 A C 0.044 177.630 177.584 0.002 0.000 1.597 50 A CA -0.077 51.962 52.037 0.002 0.000 1.283 50 A CB -1.666 17.335 19.000 0.002 0.000 1.088 50 A HN 0.175 nan 8.150 nan 0.000 0.568 51 L N 0.983 122.208 121.223 0.002 0.000 0.922 51 L HA -0.275 4.065 4.340 0.000 0.000 0.363 51 L C 0.631 177.503 176.870 0.003 0.000 1.004 51 L CA 0.632 55.473 54.840 0.002 0.000 1.212 51 L CB -0.701 41.360 42.059 0.002 0.000 0.106 51 L HN 1.034 nan 8.230 nan 0.000 0.197 52 N N 1.056 119.758 118.700 0.003 0.000 2.771 52 N HA -0.176 4.564 4.740 0.000 0.000 0.249 52 N C 0.685 176.198 175.510 0.005 0.000 1.069 52 N CA 0.849 53.901 53.050 0.004 0.000 0.688 52 N CB -0.206 38.284 38.487 0.004 0.000 0.928 52 N HN 0.746 nan 8.380 nan 0.000 0.551 53 Q N -1.192 118.611 119.800 0.004 0.000 2.222 53 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 53 Q C -1.561 174.442 176.000 0.005 0.000 0.877 53 Q CA -0.294 55.512 55.803 0.004 0.000 0.958 53 Q CB 0.168 28.908 28.738 0.003 0.000 1.075 53 Q HN 0.447 nan 8.270 nan 0.000 0.483 54 P HA 0.065 nan 4.420 nan 0.000 0.217 54 P C 0.721 178.026 177.300 0.008 0.000 1.154 54 P CA 1.437 64.541 63.100 0.006 0.000 0.841 54 P CB 0.044 31.748 31.700 0.006 0.000 0.790 55 G N -0.428 108.378 108.800 0.011 0.000 2.860 55 G HA2 0.298 4.258 3.960 0.000 0.000 0.553 55 G HA3 0.298 4.258 3.960 0.000 0.000 0.553 55 G C -0.138 174.774 174.900 0.021 0.000 1.439 55 G CA -0.268 44.843 45.100 0.017 0.000 0.879 55 G HN 0.726 nan 8.290 nan 0.000 0.545 56 G N -1.473 107.348 108.800 0.034 0.000 2.345 56 G HA2 0.505 4.465 3.960 0.000 0.000 0.310 56 G HA3 0.505 4.465 3.960 0.000 0.000 0.310 56 G C -0.296 174.642 174.900 0.064 0.000 1.476 56 G CA -0.285 44.841 45.100 0.042 0.000 0.978 56 G HN 1.351 nan 8.290 nan 0.000 0.656 57 I N -0.130 120.489 120.570 0.081 0.000 2.815 57 I HA 0.233 4.403 4.170 0.000 0.000 0.291 57 I C 0.214 176.351 176.117 0.034 0.000 1.209 57 I CA 0.349 61.700 61.300 0.086 0.000 1.431 57 I CB 0.920 38.976 38.000 0.095 0.000 1.351 57 I HN 0.218 nan 8.210 nan 0.000 0.585 58 V N 6.595 126.514 119.914 0.008 0.000 2.498 58 V HA 0.130 4.250 4.120 0.000 0.000 0.283 58 V C -0.073 176.010 176.094 -0.018 0.000 1.015 58 V CA -0.635 61.662 62.300 -0.004 0.000 0.867 58 V CB 1.513 33.333 31.823 -0.005 0.000 1.025 58 V HN 0.685 nan 8.190 nan 0.000 0.441 59 E N 4.211 124.403 120.200 -0.013 0.000 2.029 59 E HA 0.400 4.750 4.350 0.000 0.000 0.276 59 E C -0.403 176.186 176.600 -0.018 0.000 1.163 59 E CA -0.131 56.258 56.400 -0.019 0.000 0.909 59 E CB 0.597 30.289 29.700 -0.013 0.000 1.046 59 E HN 0.449 nan 8.360 nan 0.000 0.406 60 K N 2.191 122.577 120.400 -0.023 0.000 2.466 60 K HA 0.222 4.542 4.320 0.000 0.000 0.260 60 K C -1.159 175.428 176.600 -0.021 0.000 1.011 60 K CA -0.774 55.501 56.287 -0.019 0.000 0.871 60 K CB 1.072 33.562 32.500 -0.017 0.000 1.404 60 K HN 0.295 nan 8.250 nan 0.000 0.450 61 E N 0.868 121.057 120.200 -0.017 0.000 2.392 61 E HA 0.386 4.736 4.350 0.000 0.000 0.264 61 E C -0.760 175.829 176.600 -0.018 0.000 1.024 61 E CA -0.366 56.023 56.400 -0.017 0.000 0.903 61 E CB 0.895 30.587 29.700 -0.014 0.000 0.963 61 E HN 0.502 nan 8.360 nan 0.000 0.432 62 A N 1.828 124.637 122.820 -0.018 0.000 2.343 62 A HA 0.586 4.906 4.320 0.000 0.000 0.308 62 A C 0.051 177.627 177.584 -0.014 0.000 1.092 62 A CA -0.391 51.635 52.037 -0.018 0.000 0.751 62 A CB 1.229 20.216 19.000 -0.021 0.000 1.203 62 A HN 0.730 nan 8.150 nan 0.000 0.452 63 A N 2.032 124.845 122.820 -0.012 0.000 2.614 63 A HA 0.401 4.721 4.320 0.000 0.000 0.231 63 A C 0.228 177.807 177.584 -0.009 0.000 1.076 63 A CA 0.834 52.865 52.037 -0.010 0.000 0.767 63 A CB -0.008 18.988 19.000 -0.008 0.000 1.012 63 A HN 1.703 nan 8.150 nan 0.000 0.512 64 I N 0.297 120.863 120.570 -0.008 0.000 2.680 64 I HA 0.155 4.325 4.170 0.000 0.000 0.291 64 I C -0.821 175.293 176.117 -0.005 0.000 1.244 64 I CA -0.702 60.594 61.300 -0.007 0.000 1.042 64 I CB 1.708 39.703 38.000 -0.008 0.000 1.277 64 I HN 0.701 nan 8.210 nan 0.000 0.423 65 Q N 4.891 124.689 119.800 -0.004 0.000 2.320 65 Q HA -0.044 4.296 4.340 0.000 0.000 0.311 65 Q C 1.017 177.016 176.000 -0.001 0.000 1.083 65 Q CA 0.481 56.282 55.803 -0.002 0.000 1.001 65 Q CB 1.163 29.900 28.738 -0.002 0.000 1.074 65 Q HN 0.729 nan 8.270 nan 0.000 0.379 66 V N 3.499 123.412 119.914 -0.001 0.000 2.469 66 V HA -0.237 3.883 4.120 0.000 0.000 0.251 66 V C 1.910 178.004 176.094 0.001 0.000 1.064 66 V CA 2.456 64.756 62.300 -0.000 0.000 1.066 66 V CB -0.187 31.637 31.823 0.001 0.000 0.667 66 V HN 0.891 nan 8.190 nan 0.000 0.461 67 S N 0.393 116.093 115.700 0.001 0.000 2.711 67 S HA -0.051 4.419 4.470 0.000 0.000 0.237 67 S C 1.044 175.645 174.600 0.002 0.000 0.971 67 S CA 1.135 59.336 58.200 0.001 0.000 0.964 67 S CB -0.728 62.472 63.200 0.001 0.000 0.775 67 S HN 0.777 nan 8.310 nan 0.000 0.540 68 N N 0.636 119.337 118.700 0.002 0.000 2.194 68 N HA 0.216 4.956 4.740 0.000 0.000 0.231 68 N C -0.625 174.889 175.510 0.006 0.000 1.247 68 N CA 0.273 53.325 53.050 0.004 0.000 0.884 68 N CB 1.631 40.118 38.487 0.001 0.000 1.146 68 N HN 0.436 nan 8.380 nan 0.000 0.516 69 V N -2.553 117.366 119.914 0.008 0.000 3.007 69 V HA 1.017 5.137 4.120 0.000 0.000 0.311 69 V C -0.551 175.555 176.094 0.021 0.000 1.120 69 V CA -1.171 61.139 62.300 0.015 0.000 0.980 69 V CB 1.688 33.517 31.823 0.011 0.000 1.033 69 V HN 0.009 nan 8.190 nan 0.000 0.429 70 A N 3.728 126.571 122.820 0.040 0.000 2.346 70 A HA 0.947 5.267 4.320 0.000 0.000 0.313 70 A C -0.066 177.564 177.584 0.077 0.000 1.140 70 A CA -0.966 51.099 52.037 0.046 0.000 0.826 70 A CB 1.265 20.299 19.000 0.057 0.000 1.332 70 A HN 1.582 nan 8.150 nan 0.000 0.457 71 I N -1.739 118.875 120.570 0.072 0.000 2.638 71 I HA 0.470 4.640 4.170 0.000 0.000 0.286 71 I C -0.437 175.831 176.117 0.253 0.000 1.088 71 I CA -0.205 61.173 61.300 0.131 0.000 1.397 71 I CB 0.374 38.405 38.000 0.052 0.000 1.414 71 I HN 0.479 nan 8.210 nan 0.000 0.566 72 F N 4.504 124.525 119.950 0.118 0.000 2.410 72 F HA 0.313 4.840 4.527 0.000 0.000 0.349 72 F C 1.099 176.967 175.800 0.113 0.000 1.117 72 F CA -0.597 57.454 58.000 0.085 0.000 1.104 72 F CB 1.087 40.111 39.000 0.040 0.000 1.122 72 F HN 0.614 nan 8.300 nan 0.000 0.483 73 N N 4.164 122.533 118.700 -0.551 0.000 2.396 73 N HA -0.024 4.716 4.740 0.000 0.000 0.180 73 N C 1.400 176.499 175.510 -0.684 0.000 1.028 73 N CA 1.264 53.850 53.050 -0.773 0.000 0.893 73 N CB 0.019 38.004 38.487 -0.837 0.000 0.967 73 N HN 0.841 nan 8.380 nan 0.000 0.440 74 A N -1.681 120.582 122.820 -0.927 0.000 3.367 74 A HA -0.291 4.029 4.320 0.000 0.000 0.270 74 A C 1.511 178.955 177.584 -0.233 0.000 1.135 74 A CA 1.904 53.749 52.037 -0.319 0.000 0.990 74 A CB -2.187 16.879 19.000 0.111 0.000 1.026 74 A HN 0.568 nan 8.150 nan 0.000 0.763 75 A N -2.484 120.117 122.820 -0.365 0.000 2.026 75 A HA 0.407 4.727 4.320 0.000 0.000 0.198 75 A C 1.966 179.399 177.584 -0.252 0.000 1.390 75 A CA 1.706 53.589 52.037 -0.256 0.000 0.915 75 A CB -0.330 18.500 19.000 -0.285 0.000 0.974 75 A HN 1.558 nan 8.150 nan 0.000 0.477 76 T N -4.749 109.594 114.554 -0.350 0.000 3.023 76 T HA 0.408 4.758 4.350 0.000 0.000 0.249 76 T C 1.332 175.863 174.700 -0.281 0.000 1.050 76 T CA 1.286 63.222 62.100 -0.272 0.000 1.088 76 T CB 0.192 68.900 68.868 -0.266 0.000 0.946 76 T HN 1.817 nan 8.240 nan 0.000 0.480 77 G N 1.156 109.654 108.800 -0.503 0.000 2.204 77 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 77 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 77 G C -0.248 174.491 174.900 -0.267 0.000 1.062 77 G CA 0.359 45.185 45.100 -0.455 0.000 0.798 77 G HN 0.860 nan 8.290 nan 0.000 0.496 78 K N -1.401 118.742 120.400 -0.429 0.000 2.680 78 K HA 0.719 5.039 4.320 0.000 0.000 0.295 78 K C 0.583 177.126 176.600 -0.095 0.000 1.052 78 K CA -0.333 55.900 56.287 -0.091 0.000 0.863 78 K CB 0.666 33.162 32.500 -0.005 0.000 1.549 78 K HN 1.146 nan 8.250 nan 0.000 0.391 79 A N 0.586 123.437 122.820 0.052 0.000 2.475 79 A HA 0.108 4.428 4.320 0.000 0.000 0.239 79 A C -0.100 177.497 177.584 0.022 0.000 1.087 79 A CA 1.012 53.089 52.037 0.067 0.000 0.779 79 A CB 0.015 19.058 19.000 0.070 0.000 1.036 79 A HN 0.761 nan 8.150 nan 0.000 0.506 80 D N -1.075 119.359 120.400 0.057 0.000 2.204 80 D HA 0.140 4.780 4.640 0.000 0.000 0.337 80 D C -0.355 175.960 176.300 0.024 0.000 1.054 80 D CA 0.278 54.318 54.000 0.066 0.000 0.869 80 D CB 0.168 41.074 40.800 0.176 0.000 1.548 80 D HN 0.676 nan 8.370 nan 0.000 0.530 81 R N -0.529 119.960 120.500 -0.017 0.000 1.403 81 R HA -0.131 4.209 4.340 0.000 0.000 0.455 81 R C 0.298 176.462 176.300 -0.226 0.000 1.336 81 R CA 0.209 56.251 56.100 -0.096 0.000 1.354 81 R CB -0.970 29.287 30.300 -0.072 0.000 3.536 81 R HN -0.045 nan 8.270 nan 0.000 0.519 82 V N 1.270 120.999 119.914 -0.308 0.000 2.490 82 V HA 0.168 4.288 4.120 0.000 0.000 0.238 82 V C 1.320 176.892 176.094 -0.870 0.000 1.056 82 V CA 1.742 63.719 62.300 -0.539 0.000 1.075 82 V CB -0.355 31.185 31.823 -0.472 0.000 0.746 82 V HN 1.216 nan 8.190 nan 0.000 0.479 83 G N -0.124 108.275 108.800 -0.667 0.000 2.955 83 G HA2 -0.229 3.731 3.960 0.000 0.000 0.604 83 G HA3 -0.229 3.731 3.960 0.000 0.000 0.604 83 G C -0.807 173.611 174.900 -0.804 0.000 1.572 83 G CA 0.056 44.749 45.100 -0.679 0.000 1.016 83 G HN 0.254 nan 8.290 nan 0.000 0.569 84 F N -0.132 119.852 119.950 0.057 0.000 2.640 84 F HA 0.875 5.402 4.527 0.000 0.000 0.324 84 F C 0.619 176.609 175.800 0.318 0.000 1.077 84 F CA -0.068 58.043 58.000 0.185 0.000 0.965 84 F CB 2.119 41.156 39.000 0.063 0.000 1.351 84 F HN 1.092 nan 8.300 nan 0.000 0.487 85 R N 1.017 121.777 120.500 0.434 0.000 1.156 85 R HA -0.161 4.179 4.340 0.000 0.000 0.422 85 R C -1.503 174.911 176.300 0.189 0.000 1.346 85 R CA 0.102 56.363 56.100 0.269 0.000 1.139 85 R CB -1.663 28.761 30.300 0.208 0.000 3.355 85 R HN 0.725 nan 8.270 nan 0.000 0.502 86 F N 2.562 122.548 119.950 0.061 0.000 2.422 86 F HA 0.233 4.760 4.527 -0.000 0.000 0.235 86 F C 1.595 177.388 175.800 -0.011 0.000 1.125 86 F CA 0.791 58.789 58.000 -0.005 0.000 0.977 86 F CB 0.276 39.283 39.000 0.012 0.000 1.085 86 F HN 0.787 nan 8.300 nan 0.000 0.635 87 E N -1.879 118.439 120.200 0.197 0.000 1.974 87 E HA 0.043 4.393 4.350 0.000 0.000 0.196 87 E C 0.216 176.811 176.600 -0.008 0.000 0.972 87 E CA 0.115 56.537 56.400 0.036 0.000 1.303 87 E CB -0.582 29.090 29.700 -0.047 0.000 3.584 87 E HN 0.206 nan 8.360 nan 0.000 0.907 88 D N 1.141 121.525 120.400 -0.028 0.000 1.509 88 D HA 0.149 4.789 4.640 0.000 0.000 0.326 88 D C 1.482 177.789 176.300 0.012 0.000 1.143 88 D CA 2.166 56.148 54.000 -0.030 0.000 0.938 88 D CB -0.272 40.509 40.800 -0.033 0.000 1.641 88 D HN 0.208 nan 8.370 nan 0.000 0.550 89 G N -1.407 107.409 108.800 0.028 0.000 3.274 89 G HA2 0.142 4.102 3.960 0.000 0.000 0.250 89 G HA3 0.142 4.102 3.960 0.000 0.000 0.250 89 G C -0.058 174.874 174.900 0.053 0.000 1.024 89 G CA -0.258 44.862 45.100 0.033 0.000 0.840 89 G HN 0.066 nan 8.290 nan 0.000 0.522 90 K N 0.680 121.127 120.400 0.078 0.000 2.118 90 K HA 0.411 4.731 4.320 0.000 0.000 0.254 90 K C 0.396 177.081 176.600 0.142 0.000 0.961 90 K CA -0.754 55.594 56.287 0.101 0.000 0.876 90 K CB 2.664 35.229 32.500 0.108 0.000 1.077 90 K HN -0.048 nan 8.250 nan 0.000 0.440 91 K N 0.496 120.980 120.400 0.139 0.000 1.991 91 K HA -0.012 4.308 4.320 0.000 0.000 0.207 91 K C -0.334 176.403 176.600 0.228 0.000 1.045 91 K CA 0.667 57.062 56.287 0.181 0.000 0.937 91 K CB 0.115 32.717 32.500 0.169 0.000 0.720 91 K HN 0.332 nan 8.250 nan 0.000 0.438 92 V N 1.417 121.440 119.914 0.182 0.000 3.511 92 V HA -0.244 3.877 4.120 0.000 0.000 0.502 92 V C -0.325 175.764 176.094 -0.009 0.000 0.682 92 V CA 0.416 62.762 62.300 0.076 0.000 2.051 92 V CB -0.476 31.372 31.823 0.042 0.000 2.482 92 V HN 0.453 nan 8.190 nan 0.000 0.508 93 R N 3.796 124.188 120.500 -0.181 0.000 2.541 93 R HA 0.877 5.217 4.340 0.000 0.000 0.263 93 R C -0.428 175.699 176.300 -0.288 0.000 1.112 93 R CA 0.036 55.873 56.100 -0.438 0.000 1.170 93 R CB 1.025 31.017 30.300 -0.514 0.000 1.167 93 R HN 0.874 nan 8.270 nan 0.000 0.582 94 F N -1.732 117.903 119.950 -0.525 0.000 2.651 94 F HA 0.339 4.866 4.527 0.000 0.000 0.327 94 F C -1.384 174.204 175.800 -0.354 0.000 1.133 94 F CA -1.585 56.154 58.000 -0.434 0.000 1.076 94 F CB 0.146 38.949 39.000 -0.327 0.000 1.315 94 F HN 0.250 nan 8.300 nan 0.000 0.499 95 F N 3.640 123.504 119.950 -0.143 0.000 2.629 95 F HA 0.191 4.718 4.527 0.000 0.000 0.369 95 F C 1.203 176.948 175.800 -0.092 0.000 1.125 95 F CA 0.009 57.909 58.000 -0.167 0.000 1.330 95 F CB 0.243 39.192 39.000 -0.085 0.000 1.071 95 F HN 0.390 nan 8.300 nan 0.000 0.595 96 K N 0.830 121.228 120.400 -0.003 0.000 2.233 96 K HA 0.156 4.476 4.320 0.000 0.000 0.239 96 K C 0.684 177.358 176.600 0.124 0.000 1.064 96 K CA 0.398 56.731 56.287 0.078 0.000 0.884 96 K CB -0.016 32.481 32.500 -0.005 0.000 1.166 96 K HN 0.796 nan 8.250 nan 0.000 0.512 97 S N 0.799 116.556 115.700 0.095 0.000 3.524 97 S HA -0.249 4.221 4.470 0.000 0.000 0.377 97 S C 0.321 174.947 174.600 0.044 0.000 0.949 97 S CA 1.183 59.414 58.200 0.052 0.000 1.264 97 S CB -1.935 61.274 63.200 0.015 0.000 0.918 97 S HN 0.947 nan 8.310 nan 0.000 0.517 98 N N -2.241 116.504 118.700 0.075 0.000 2.497 98 N HA -0.182 4.558 4.740 0.000 0.000 0.139 98 N C 0.335 175.900 175.510 0.092 0.000 1.654 98 N CA 1.365 54.445 53.050 0.051 0.000 3.234 98 N CB -1.389 37.095 38.487 -0.005 0.000 1.490 98 N HN 1.552 nan 8.380 nan 0.000 1.117 99 S N 0.006 115.821 115.700 0.192 0.000 3.476 99 S HA -0.259 4.211 4.470 0.000 0.000 0.309 99 S C 0.773 175.451 174.600 0.130 0.000 1.222 99 S CA 1.719 60.032 58.200 0.188 0.000 0.922 99 S CB -1.717 61.473 63.200 -0.016 0.000 1.023 99 S HN 0.694 nan 8.310 nan 0.000 0.591 100 E N 0.286 120.619 120.200 0.222 0.000 2.153 100 E HA -0.062 4.288 4.350 0.000 0.000 0.194 100 E C 0.073 176.736 176.600 0.105 0.000 0.988 100 E CA 1.417 57.916 56.400 0.166 0.000 0.811 100 E CB 0.027 29.840 29.700 0.188 0.000 0.746 100 E HN 0.682 nan 8.360 nan 0.000 0.466 101 T N 0.549 115.162 114.554 0.100 0.000 0.787 101 T HA -0.162 4.188 4.350 0.000 0.000 0.750 101 T C -0.261 174.397 174.700 -0.069 0.000 0.987 101 T CA 0.566 62.576 62.100 -0.150 0.000 3.957 101 T CB -1.141 67.401 68.868 -0.543 0.000 2.240 101 T HN 0.445 nan 8.240 nan 0.000 0.395 102 I N 0.000 120.457 120.570 -0.188 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.216 61.300 -0.140 0.000 1.566 102 I CB 0.000 37.733 38.000 -0.446 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494