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 3kir_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 F N -0.347 119.611 119.950 0.013 0.000 2.131 2 F HA 0.658 5.185 4.527 -0.000 0.000 0.225 2 F C -0.889 174.923 175.800 0.020 0.000 1.306 2 F CA 0.733 58.743 58.000 0.016 0.000 1.140 2 F CB 0.303 39.312 39.000 0.014 0.000 2.096 2 F HN 0.809 nan 8.300 nan 0.000 0.125 3 A N 1.314 124.497 122.820 0.604 0.000 2.435 3 A HA 0.008 4.328 4.320 0.000 0.000 0.686 3 A C -1.244 176.519 177.584 0.298 0.000 0.138 3 A CA 0.189 52.418 52.037 0.320 0.000 0.024 3 A CB -1.818 17.283 19.000 0.169 0.000 3.974 3 A HN 0.628 nan 8.150 nan 0.000 0.548 4 I N 3.296 123.998 120.570 0.219 0.000 2.405 4 I HA 0.435 4.605 4.170 0.000 0.000 0.280 4 I C 0.278 176.465 176.117 0.116 0.000 1.027 4 I CA -0.682 60.721 61.300 0.172 0.000 1.161 4 I CB 1.493 39.585 38.000 0.153 0.000 1.300 4 I HN 0.770 nan 8.210 nan 0.000 0.463 5 V N 7.450 127.441 119.914 0.128 0.000 2.539 5 V HA 0.397 4.517 4.120 0.000 0.000 0.292 5 V C -0.170 176.003 176.094 0.132 0.000 1.045 5 V CA -0.405 61.965 62.300 0.116 0.000 0.945 5 V CB 1.847 33.739 31.823 0.115 0.000 0.993 5 V HN 0.715 nan 8.190 nan 0.000 0.464 6 K N 3.884 124.340 120.400 0.094 0.000 2.183 6 K HA 0.621 4.941 4.320 0.000 0.000 0.274 6 K C -0.824 175.848 176.600 0.120 0.000 1.009 6 K CA -0.206 56.131 56.287 0.084 0.000 0.888 6 K CB 1.348 33.872 32.500 0.041 0.000 1.078 6 K HN 0.867 nan 8.250 nan 0.000 0.459 7 T N 1.877 116.534 114.554 0.170 0.000 3.291 7 T HA 0.411 4.761 4.350 0.000 0.000 0.344 7 T C -0.021 174.795 174.700 0.193 0.000 1.293 7 T CA 0.401 62.601 62.100 0.168 0.000 1.108 7 T CB 0.898 69.863 68.868 0.162 0.000 1.231 7 T HN 0.866 nan 8.240 nan 0.000 0.474 8 G N 2.229 111.102 108.800 0.121 0.000 2.160 8 G HA2 0.115 4.075 3.960 0.000 0.000 0.251 8 G HA3 0.115 4.075 3.960 0.000 0.000 0.251 8 G C 1.322 176.276 174.900 0.090 0.000 1.008 8 G CA 1.043 46.209 45.100 0.110 0.000 0.724 8 G HN 2.316 nan 8.290 nan 0.000 0.514 9 G N -1.755 107.084 108.800 0.065 0.000 2.136 9 G HA2 -0.178 3.782 3.960 0.000 0.000 0.242 9 G HA3 -0.178 3.782 3.960 0.000 0.000 0.242 9 G C 0.111 175.017 174.900 0.009 0.000 0.989 9 G CA 1.330 46.450 45.100 0.034 0.000 0.682 9 G HN 1.194 nan 8.290 nan 0.000 0.522 10 K N -0.626 119.781 120.400 0.011 0.000 2.508 10 K HA 0.608 4.928 4.320 0.000 0.000 0.260 10 K C -0.145 176.292 176.600 -0.271 0.000 0.949 10 K CA -0.766 55.437 56.287 -0.139 0.000 0.834 10 K CB 1.685 34.111 32.500 -0.123 0.000 1.365 10 K HN 0.260 nan 8.250 nan 0.000 0.437 11 Q N 0.892 120.389 119.800 -0.505 0.000 2.297 11 Q HA 0.569 4.909 4.340 0.000 0.000 0.268 11 Q C -1.320 174.220 176.000 -0.766 0.000 1.045 11 Q CA -0.959 54.607 55.803 -0.395 0.000 0.861 11 Q CB 1.756 30.392 28.738 -0.169 0.000 1.344 11 Q HN 0.422 nan 8.270 nan 0.000 0.452 12 Y N -0.843 119.479 120.300 0.038 0.000 2.521 12 Y HA 0.292 4.842 4.550 0.000 0.000 0.332 12 Y C -0.812 175.110 175.900 0.036 0.000 1.121 12 Y CA -0.995 57.124 58.100 0.032 0.000 1.037 12 Y CB 1.690 40.164 38.460 0.024 0.000 1.330 12 Y HN 0.502 nan 8.280 nan 0.000 0.452 13 R N 2.872 123.473 120.500 0.168 0.000 2.408 13 R HA 0.568 4.908 4.340 0.000 0.000 0.308 13 R C -1.316 174.994 176.300 0.018 0.000 1.210 13 R CA -0.427 55.721 56.100 0.080 0.000 1.115 13 R CB -0.163 30.142 30.300 0.008 0.000 1.127 13 R HN 0.534 nan 8.270 nan 0.000 0.523 14 V N 0.387 120.325 119.914 0.041 0.000 2.644 14 V HA 0.531 4.651 4.120 0.000 0.000 0.295 14 V C 0.122 176.193 176.094 -0.038 0.000 1.053 14 V CA -0.679 61.623 62.300 0.003 0.000 0.987 14 V CB 1.584 33.422 31.823 0.025 0.000 1.006 14 V HN 0.728 nan 8.190 nan 0.000 0.472 15 E N 2.507 122.674 120.200 -0.054 0.000 2.428 15 E HA 0.438 4.788 4.350 0.000 0.000 0.259 15 E C -2.145 174.437 176.600 -0.031 0.000 0.930 15 E CA -1.923 54.441 56.400 -0.060 0.000 0.823 15 E CB 1.919 31.559 29.700 -0.101 0.000 1.403 15 E HN 0.474 nan 8.360 nan 0.000 0.415 16 P HA -0.239 nan 4.420 nan 0.000 0.233 16 P C -0.110 177.179 177.300 -0.019 0.000 0.801 16 P CA 1.384 64.475 63.100 -0.015 0.000 1.108 16 P CB -0.089 31.602 31.700 -0.016 0.000 0.711 17 G N -1.723 107.063 108.800 -0.022 0.000 2.557 17 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 17 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 17 G C -0.336 174.547 174.900 -0.029 0.000 1.328 17 G CA -0.328 44.757 45.100 -0.025 0.000 0.945 17 G HN 0.358 nan 8.290 nan 0.000 0.494 18 L N 0.828 122.031 121.223 -0.034 0.000 1.350 18 L HA 0.555 4.895 4.340 0.000 0.000 0.067 18 L C -0.014 176.830 176.870 -0.043 0.000 1.551 18 L CA 0.229 55.048 54.840 -0.035 0.000 1.091 18 L CB -1.312 40.726 42.059 -0.034 0.000 2.173 18 L HN 0.698 nan 8.230 nan 0.000 0.434 19 K N 0.434 120.803 120.400 -0.051 0.000 2.753 19 K HA -0.135 4.185 4.320 0.000 0.000 0.587 19 K C -0.547 176.010 176.600 -0.072 0.000 2.563 19 K CA 1.588 57.830 56.287 -0.075 0.000 1.985 19 K CB -0.214 32.234 32.500 -0.087 0.000 2.589 19 K HN 0.482 nan 8.250 nan 0.000 0.348 20 L N 1.196 122.356 121.223 -0.105 0.000 2.867 20 L HA 0.644 4.984 4.340 0.000 0.000 0.235 20 L C 0.153 176.974 176.870 -0.082 0.000 2.007 20 L CA -0.144 54.654 54.840 -0.070 0.000 2.313 20 L CB -0.058 41.962 42.059 -0.064 0.000 2.475 20 L HN 0.744 nan 8.230 nan 0.000 0.585 21 R N -0.730 119.754 120.500 -0.027 0.000 2.691 21 R HA 0.707 5.047 4.340 0.000 0.000 0.259 21 R C -0.704 175.552 176.300 -0.073 0.000 1.048 21 R CA -0.386 55.739 56.100 0.042 0.000 1.086 21 R CB 0.745 31.254 30.300 0.348 0.000 1.166 21 R HN 0.333 nan 8.270 nan 0.000 0.526 22 V N -2.981 116.932 119.914 -0.002 0.000 4.337 22 V HA 0.289 4.409 4.120 0.000 0.000 0.689 22 V C -0.942 175.193 176.094 0.068 0.000 2.062 22 V CA -0.900 61.391 62.300 -0.016 0.000 2.964 22 V CB -0.757 30.997 31.823 -0.114 0.000 1.062 22 V HN 0.688 nan 8.190 nan 0.000 0.630 23 E N 0.313 120.580 120.200 0.111 0.000 8.389 23 E HA -0.106 4.244 4.350 0.000 0.000 0.468 23 E C -0.444 176.190 176.600 0.057 0.000 0.993 23 E CA 0.102 56.559 56.400 0.096 0.000 1.743 23 E CB -0.091 29.659 29.700 0.083 0.000 0.996 23 E HN 0.446 nan 8.360 nan 0.000 0.262 24 K N 1.198 121.607 120.400 0.016 0.000 2.524 24 K HA 0.126 4.446 4.320 0.000 0.000 0.279 24 K C 0.407 176.974 176.600 -0.054 0.000 0.993 24 K CA 0.368 56.602 56.287 -0.089 0.000 1.030 24 K CB 0.050 32.473 32.500 -0.128 0.000 0.891 24 K HN 0.310 nan 8.250 nan 0.000 0.488 25 L N 2.615 123.802 121.223 -0.059 0.000 2.349 25 L HA 0.120 4.460 4.340 0.000 0.000 0.278 25 L C 0.016 176.889 176.870 0.004 0.000 0.996 25 L CA -0.859 53.990 54.840 0.016 0.000 0.825 25 L CB 1.688 43.793 42.059 0.076 0.000 1.243 25 L HN 0.492 nan 8.230 nan 0.000 0.412 26 D N 3.901 124.298 120.400 -0.005 0.000 2.540 26 D HA 0.350 4.990 4.640 0.000 0.000 0.237 26 D C -0.397 175.929 176.300 0.044 0.000 1.181 26 D CA 0.428 54.429 54.000 0.002 0.000 1.119 26 D CB 0.293 41.092 40.800 -0.002 0.000 1.119 26 D HN 0.520 nan 8.370 nan 0.000 0.498 27 A N 3.589 126.469 122.820 0.100 0.000 2.497 27 A HA 0.269 4.589 4.320 0.000 0.000 0.280 27 A C 0.178 177.834 177.584 0.120 0.000 1.065 27 A CA -0.830 51.262 52.037 0.091 0.000 0.781 27 A CB 0.840 19.882 19.000 0.069 0.000 1.289 27 A HN 0.318 nan 8.150 nan 0.000 0.415 28 E N 3.437 123.678 120.200 0.069 0.000 2.636 28 E HA -0.138 4.212 4.350 0.000 0.000 0.278 28 E C -1.050 175.529 176.600 -0.036 0.000 1.064 28 E CA 0.087 56.510 56.400 0.039 0.000 1.011 28 E CB 0.576 30.283 29.700 0.011 0.000 1.029 28 E HN 0.548 nan 8.360 nan 0.000 0.463 29 P HA -0.236 nan 4.420 nan 0.000 0.210 29 P C 1.054 178.261 177.300 -0.155 0.000 1.151 29 P CA 2.180 65.179 63.100 -0.168 0.000 0.949 29 P CB -0.067 31.573 31.700 -0.099 0.000 0.786 30 G N -1.430 107.314 108.800 -0.093 0.000 3.088 30 G HA2 0.367 4.327 3.960 0.000 0.000 0.217 30 G HA3 0.367 4.327 3.960 0.000 0.000 0.217 30 G C 0.846 175.711 174.900 -0.059 0.000 1.159 30 G CA 0.474 45.527 45.100 -0.079 0.000 0.760 30 G HN 0.598 nan 8.290 nan 0.000 0.550 31 A N -0.023 122.768 122.820 -0.048 0.000 2.275 31 A HA 0.568 4.888 4.320 0.000 0.000 0.276 31 A C 0.494 178.059 177.584 -0.031 0.000 1.232 31 A CA 0.495 52.514 52.037 -0.031 0.000 0.814 31 A CB -0.003 18.987 19.000 -0.017 0.000 1.145 31 A HN 0.180 nan 8.150 nan 0.000 0.508 32 T N -0.799 113.743 114.554 -0.019 0.000 2.887 32 T HA 0.580 4.930 4.350 0.000 0.000 0.288 32 T C -0.853 173.842 174.700 -0.007 0.000 1.021 32 T CA 0.011 62.101 62.100 -0.016 0.000 1.000 32 T CB 1.363 70.223 68.868 -0.013 0.000 1.034 32 T HN 1.281 nan 8.240 nan 0.000 0.467 33 V N 0.498 120.408 119.914 -0.006 0.000 2.760 33 V HA 0.654 4.774 4.120 0.000 0.000 0.309 33 V C -0.594 175.503 176.094 0.005 0.000 1.077 33 V CA -1.085 61.217 62.300 0.003 0.000 0.910 33 V CB 1.886 33.714 31.823 0.008 0.000 1.008 33 V HN 0.912 nan 8.190 nan 0.000 0.424 34 E N 3.634 123.839 120.200 0.009 0.000 2.174 34 E HA 0.404 4.754 4.350 0.000 0.000 0.282 34 E C -0.986 175.625 176.600 0.019 0.000 0.992 34 E CA -0.879 55.529 56.400 0.012 0.000 0.803 34 E CB 1.464 31.171 29.700 0.012 0.000 1.090 34 E HN 0.667 nan 8.360 nan 0.000 0.396 35 L N 8.375 129.612 121.223 0.024 0.000 2.466 35 L HA 0.154 4.494 4.340 0.000 0.000 0.248 35 L C -1.485 175.406 176.870 0.034 0.000 1.240 35 L CA -1.740 53.120 54.840 0.034 0.000 1.180 35 L CB -0.022 42.063 42.059 0.043 0.000 1.413 35 L HN 0.577 nan 8.230 nan 0.000 0.406 36 P HA -0.163 nan 4.420 nan 0.000 0.218 36 P C 0.612 177.929 177.300 0.029 0.000 1.146 36 P CA 0.912 64.027 63.100 0.025 0.000 0.820 36 P CB -0.075 31.637 31.700 0.021 0.000 0.778 37 V N -0.529 119.406 119.914 0.035 0.000 2.479 37 V HA 0.373 4.493 4.120 0.000 0.000 0.281 37 V C 0.182 176.303 176.094 0.045 0.000 1.031 37 V CA -0.211 62.112 62.300 0.038 0.000 1.038 37 V CB -0.186 31.664 31.823 0.045 0.000 0.981 37 V HN -0.009 nan 8.190 nan 0.000 0.478 38 L N 5.769 127.016 121.223 0.039 0.000 2.592 38 L HA 0.621 4.961 4.340 0.000 0.000 0.258 38 L C -1.808 175.083 176.870 0.035 0.000 0.926 38 L CA -0.472 54.395 54.840 0.045 0.000 0.885 38 L CB 2.036 44.122 42.059 0.045 0.000 1.380 38 L HN 0.573 nan 8.230 nan 0.000 0.415 39 L N 5.968 127.215 121.223 0.040 0.000 2.464 39 L HA 0.688 5.028 4.340 0.000 0.000 0.266 39 L C -0.579 176.304 176.870 0.022 0.000 0.965 39 L CA -0.854 53.999 54.840 0.023 0.000 0.833 39 L CB 1.474 43.543 42.059 0.016 0.000 1.296 39 L HN 0.651 nan 8.230 nan 0.000 0.405 40 L N 1.186 122.404 121.223 -0.009 0.000 0.584 40 L HA -0.044 4.296 4.340 0.000 0.000 0.356 40 L C 0.264 177.112 176.870 -0.036 0.000 1.004 40 L CA 0.819 55.625 54.840 -0.056 0.000 1.223 40 L CB -1.217 40.786 42.059 -0.092 0.000 0.012 40 L HN 1.016 nan 8.230 nan 0.000 0.091 41 G N 0.138 108.873 108.800 -0.109 0.000 3.022 41 G HA2 0.631 4.591 3.960 0.000 0.000 0.284 41 G HA3 0.631 4.591 3.960 0.000 0.000 0.284 41 G C 0.690 175.507 174.900 -0.137 0.000 1.375 41 G CA 0.093 45.172 45.100 -0.035 0.000 0.902 41 G HN 1.013 nan 8.290 nan 0.000 0.538 42 G N -1.010 107.818 108.800 0.046 0.000 2.623 42 G HA2 0.210 4.170 3.960 0.000 0.000 0.214 42 G HA3 0.210 4.170 3.960 0.000 0.000 0.214 42 G C 0.365 175.256 174.900 -0.016 0.000 1.138 42 G CA 0.482 45.635 45.100 0.087 0.000 0.794 42 G HN 0.355 nan 8.290 nan 0.000 0.535 43 E N 0.850 121.028 120.200 -0.037 0.000 3.582 43 E HA 0.213 4.563 4.350 0.000 0.000 0.217 43 E C -0.323 176.240 176.600 -0.062 0.000 1.092 43 E CA -0.490 55.888 56.400 -0.037 0.000 1.365 43 E CB 0.030 29.724 29.700 -0.009 0.000 1.278 43 E HN 0.350 nan 8.360 nan 0.000 0.439 44 K N -0.097 120.237 120.400 -0.110 0.000 4.405 44 K HA -0.171 4.149 4.320 0.000 0.000 0.287 44 K C 0.471 177.026 176.600 -0.075 0.000 0.905 44 K CA 0.701 56.924 56.287 -0.106 0.000 0.867 44 K CB -1.557 30.898 32.500 -0.075 0.000 1.652 44 K HN 0.195 nan 8.250 nan 0.000 0.435 45 T N -0.537 113.968 114.554 -0.081 0.000 3.010 45 T HA 0.061 4.411 4.350 0.000 0.000 0.252 45 T C 1.247 175.920 174.700 -0.045 0.000 1.047 45 T CA 0.405 62.476 62.100 -0.048 0.000 1.140 45 T CB 0.196 69.044 68.868 -0.033 0.000 0.885 45 T HN 0.447 nan 8.240 nan 0.000 0.464 46 V N 1.455 121.332 119.914 -0.061 0.000 3.914 46 V HA -0.211 3.909 4.120 0.000 0.000 0.544 46 V C -0.549 175.528 176.094 -0.028 0.000 0.973 46 V CA 1.048 63.319 62.300 -0.049 0.000 2.144 46 V CB -0.060 31.736 31.823 -0.045 0.000 2.448 46 V HN 0.545 nan 8.190 nan 0.000 0.526 47 V N 0.267 120.168 119.914 -0.021 0.000 2.383 47 V HA 0.681 4.801 4.120 0.000 0.000 0.264 47 V C 1.261 177.349 176.094 -0.010 0.000 1.001 47 V CA 0.323 62.616 62.300 -0.011 0.000 0.828 47 V CB 0.220 32.040 31.823 -0.006 0.000 1.069 47 V HN 1.759 nan 8.190 nan 0.000 0.451 48 G N 3.843 112.637 108.800 -0.010 0.000 2.785 48 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 48 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 48 G C 0.682 175.578 174.900 -0.007 0.000 1.093 48 G CA 2.108 47.203 45.100 -0.009 0.000 0.740 48 G HN 1.030 nan 8.290 nan 0.000 0.629 49 T N -4.460 110.091 114.554 -0.005 0.000 2.572 49 T HA 0.556 4.906 4.350 0.000 0.000 0.274 49 T C -2.050 172.649 174.700 -0.002 0.000 0.949 49 T CA -0.471 61.627 62.100 -0.003 0.000 1.126 49 T CB 1.011 69.878 68.868 -0.001 0.000 1.478 49 T HN -0.140 nan 8.240 nan 0.000 0.492 50 P HA -0.062 nan 4.420 nan 0.000 0.206 50 P C 0.603 177.905 177.300 0.004 0.000 1.142 50 P CA 0.900 64.001 63.100 0.002 0.000 0.946 50 P CB -0.397 31.305 31.700 0.004 0.000 0.777 51 V N -1.573 118.344 119.914 0.006 0.000 3.513 51 V HA 0.233 4.353 4.120 0.000 0.000 0.297 51 V C 0.484 176.582 176.094 0.007 0.000 1.058 51 V CA -0.591 61.714 62.300 0.009 0.000 1.003 51 V CB 1.410 33.240 31.823 0.013 0.000 1.236 51 V HN -0.132 nan 8.190 nan 0.000 0.436 52 V N 1.059 120.979 119.914 0.009 0.000 2.239 52 V HA 0.297 4.417 4.120 0.000 0.000 0.267 52 V C 0.879 176.978 176.094 0.008 0.000 1.056 52 V CA 0.028 62.331 62.300 0.006 0.000 0.830 52 V CB -0.465 31.362 31.823 0.006 0.000 1.090 52 V HN 0.939 nan 8.190 nan 0.000 0.459 53 E N 4.057 124.261 120.200 0.006 0.000 2.424 53 E HA -0.281 4.069 4.350 0.000 0.000 0.227 53 E C 1.230 177.835 176.600 0.008 0.000 0.859 53 E CA 1.811 58.215 56.400 0.007 0.000 0.971 53 E CB -0.293 29.410 29.700 0.004 0.000 1.027 53 E HN 0.835 nan 8.360 nan 0.000 0.536 54 G N 0.494 109.298 108.800 0.007 0.000 2.734 54 G HA2 0.350 4.310 3.960 0.000 0.000 0.287 54 G HA3 0.350 4.310 3.960 0.000 0.000 0.287 54 G C -0.705 174.201 174.900 0.010 0.000 0.728 54 G CA 0.497 45.602 45.100 0.008 0.000 1.999 54 G HN 0.544 nan 8.290 nan 0.000 0.535 55 A N 1.130 123.958 122.820 0.013 0.000 2.522 55 A HA 0.881 5.201 4.320 0.000 0.000 0.294 55 A C -0.294 177.302 177.584 0.020 0.000 1.001 55 A CA 0.003 52.050 52.037 0.017 0.000 0.642 55 A CB 0.830 19.841 19.000 0.019 0.000 1.326 55 A HN 2.203 nan 8.150 nan 0.000 0.435 56 S N -1.247 114.467 115.700 0.024 0.000 2.714 56 S HA 0.533 5.003 4.470 0.000 0.000 0.284 56 S C -1.427 173.190 174.600 0.028 0.000 1.019 56 S CA -0.051 58.164 58.200 0.026 0.000 0.856 56 S CB 0.404 63.617 63.200 0.021 0.000 1.075 56 S HN 2.327 nan 8.310 nan 0.000 0.455 57 V N 2.017 121.949 119.914 0.031 0.000 2.459 57 V HA 0.757 4.877 4.120 0.000 0.000 0.295 57 V C -0.637 175.468 176.094 0.019 0.000 1.029 57 V CA -0.503 61.814 62.300 0.028 0.000 0.874 57 V CB 1.364 33.209 31.823 0.037 0.000 0.985 57 V HN 0.984 nan 8.190 nan 0.000 0.438 58 V N 7.278 127.199 119.914 0.012 0.000 2.432 58 V HA 0.759 4.879 4.120 0.000 0.000 0.271 58 V C 0.603 176.696 176.094 -0.003 0.000 1.046 58 V CA 0.386 62.689 62.300 0.005 0.000 0.945 58 V CB 0.767 32.592 31.823 0.003 0.000 0.992 58 V HN 1.160 nan 8.190 nan 0.000 0.471 59 A N 4.294 127.110 122.820 -0.007 0.000 2.414 59 A HA 0.752 5.072 4.320 0.000 0.000 0.306 59 A C -0.544 177.024 177.584 -0.026 0.000 1.054 59 A CA -0.696 51.330 52.037 -0.019 0.000 0.724 59 A CB 1.451 20.438 19.000 -0.022 0.000 1.267 59 A HN 0.792 nan 8.150 nan 0.000 0.418 60 E N 1.587 121.765 120.200 -0.036 0.000 2.133 60 E HA 0.415 4.765 4.350 0.000 0.000 0.274 60 E C -0.936 175.624 176.600 -0.066 0.000 0.930 60 E CA -0.560 55.813 56.400 -0.045 0.000 0.770 60 E CB 1.600 31.274 29.700 -0.043 0.000 1.104 60 E HN 0.633 nan 8.360 nan 0.000 0.403 61 V N 7.454 127.322 119.914 -0.078 0.000 2.421 61 V HA -0.010 4.110 4.120 0.000 0.000 0.271 61 V C 0.850 176.851 176.094 -0.155 0.000 1.031 61 V CA -0.114 62.113 62.300 -0.120 0.000 1.032 61 V CB 0.261 32.006 31.823 -0.131 0.000 1.009 61 V HN 0.848 nan 8.190 nan 0.000 0.477 62 L N 6.479 127.606 121.223 -0.159 0.000 2.376 62 L HA 0.365 4.705 4.340 0.000 0.000 0.219 62 L C 1.157 177.906 176.870 -0.203 0.000 1.133 62 L CA 1.575 56.323 54.840 -0.154 0.000 0.816 62 L CB -1.573 40.407 42.059 -0.131 0.000 0.933 62 L HN 1.003 nan 8.230 nan 0.000 0.449 63 G N -2.128 106.490 108.800 -0.304 0.000 2.368 63 G HA2 0.124 4.084 3.960 0.000 0.000 0.302 63 G HA3 0.124 4.084 3.960 0.000 0.000 0.302 63 G C -1.029 173.591 174.900 -0.466 0.000 1.329 63 G CA -0.830 44.033 45.100 -0.393 0.000 0.935 63 G HN 0.052 nan 8.290 nan 0.000 0.590 64 H N -0.790 118.182 119.070 -0.164 0.000 3.065 64 H HA 0.905 5.461 4.556 0.000 0.000 0.279 64 H C 0.757 175.999 175.328 -0.144 0.000 1.594 64 H CA 0.181 56.119 56.048 -0.184 0.000 1.547 64 H CB 1.338 31.061 29.762 -0.065 0.000 1.771 64 H HN 1.776 nan 8.280 nan 0.000 0.871 65 G N -0.423 108.514 108.800 0.228 0.000 2.324 65 G HA2 0.366 4.326 3.960 0.000 0.000 0.293 65 G HA3 0.366 4.326 3.960 0.000 0.000 0.293 65 G C -1.588 173.597 174.900 0.475 0.000 1.297 65 G CA -1.018 44.345 45.100 0.438 0.000 0.853 65 G HN 0.376 nan 8.290 nan 0.000 0.535 66 R N -0.425 120.220 120.500 0.242 0.000 2.476 66 R HA 0.598 4.938 4.340 0.000 0.000 0.305 66 R C 0.660 176.829 176.300 -0.218 0.000 0.965 66 R CA 0.060 56.150 56.100 -0.016 0.000 0.867 66 R CB 1.874 32.162 30.300 -0.020 0.000 1.176 66 R HN 0.923 nan 8.270 nan 0.000 0.447 67 G N 1.749 110.321 108.800 -0.380 0.000 2.636 67 G HA2 0.057 4.017 3.960 0.000 0.000 0.246 67 G HA3 0.057 4.017 3.960 0.000 0.000 0.246 67 G C -0.467 174.311 174.900 -0.204 0.000 1.216 67 G CA -0.379 44.481 45.100 -0.399 0.000 0.854 67 G HN 0.408 nan 8.290 nan 0.000 0.572 68 K N 0.095 120.400 120.400 -0.159 0.000 2.530 68 K HA -0.043 4.277 4.320 0.000 0.000 0.280 68 K C 0.702 177.262 176.600 -0.067 0.000 1.004 68 K CA 0.275 56.509 56.287 -0.088 0.000 1.071 68 K CB 0.314 32.776 32.500 -0.063 0.000 0.876 68 K HN 0.459 nan 8.250 nan 0.000 0.487 69 K N 4.437 124.807 120.400 -0.049 0.000 2.412 69 K HA 0.125 4.445 4.320 0.000 0.000 0.281 69 K C -0.526 176.074 176.600 -0.000 0.000 1.027 69 K CA 0.052 56.321 56.287 -0.031 0.000 0.989 69 K CB 0.282 32.766 32.500 -0.026 0.000 0.935 69 K HN 0.571 nan 8.250 nan 0.000 0.475 70 I N 5.681 126.272 120.570 0.034 0.000 2.441 70 I HA 0.187 4.357 4.170 0.000 0.000 0.295 70 I C -0.517 175.633 176.117 0.055 0.000 0.994 70 I CA -1.028 60.301 61.300 0.049 0.000 1.144 70 I CB 1.531 39.578 38.000 0.079 0.000 1.314 70 I HN 0.495 nan 8.210 nan 0.000 0.445 71 L N 7.046 128.288 121.223 0.033 0.000 2.282 71 L HA 0.260 4.600 4.340 0.000 0.000 0.287 71 L C -0.103 176.784 176.870 0.028 0.000 1.075 71 L CA -0.685 54.172 54.840 0.029 0.000 0.839 71 L CB 0.823 42.891 42.059 0.015 0.000 1.219 71 L HN 0.392 nan 8.230 nan 0.000 0.434 72 V N 1.097 121.031 119.914 0.033 0.000 2.304 72 V HA 0.531 4.651 4.120 0.000 0.000 0.262 72 V C 0.400 176.508 176.094 0.024 0.000 1.061 72 V CA -0.392 61.920 62.300 0.021 0.000 0.872 72 V CB 0.469 32.296 31.823 0.005 0.000 1.077 72 V HN 0.704 nan 8.190 nan 0.000 0.480 73 S N 4.126 119.843 115.700 0.028 0.000 2.537 73 S HA 0.790 5.260 4.470 0.000 0.000 0.301 73 S C -0.608 174.032 174.600 0.066 0.000 1.092 73 S CA -0.946 57.275 58.200 0.035 0.000 1.048 73 S CB 2.086 65.305 63.200 0.031 0.000 1.053 73 S HN 0.782 nan 8.310 nan 0.000 0.501 74 K N 0.876 121.323 120.400 0.079 0.000 2.328 74 K HA 0.686 5.006 4.320 0.000 0.000 0.246 74 K C -1.699 175.033 176.600 0.220 0.000 0.955 74 K CA -0.625 55.754 56.287 0.152 0.000 0.817 74 K CB 1.929 34.540 32.500 0.185 0.000 1.208 74 K HN 0.650 nan 8.250 nan 0.000 0.432 75 F N 1.419 121.442 119.950 0.122 0.000 2.605 75 F HA 0.362 4.889 4.527 -0.000 0.000 0.320 75 F C -1.632 174.274 175.800 0.176 0.000 1.159 75 F CA -0.588 57.489 58.000 0.128 0.000 0.999 75 F CB 1.468 40.502 39.000 0.056 0.000 1.258 75 F HN 0.240 nan 8.300 nan 0.000 0.464 76 K N 5.550 125.574 120.400 -0.626 0.000 2.394 76 K HA 0.718 5.038 4.320 0.000 0.000 0.260 76 K C -0.278 175.802 176.600 -0.865 0.000 0.967 76 K CA -0.880 55.106 56.287 -0.501 0.000 0.855 76 K CB 1.880 34.241 32.500 -0.232 0.000 1.101 76 K HN 0.759 nan 8.250 nan 0.000 0.433 77 A N 2.549 125.053 122.820 -0.527 0.000 2.475 77 A HA 0.013 4.333 4.320 0.000 0.000 0.239 77 A C 0.119 177.628 177.584 -0.124 0.000 1.087 77 A CA 0.182 52.108 52.037 -0.185 0.000 0.779 77 A CB -0.129 18.942 19.000 0.118 0.000 1.036 77 A HN 0.899 nan 8.150 nan 0.000 0.506 78 K N -1.323 119.068 120.400 -0.015 0.000 3.034 78 K HA -0.169 4.151 4.320 0.000 0.000 0.255 78 K C 0.123 176.700 176.600 -0.038 0.000 0.903 78 K CA 0.818 57.101 56.287 -0.008 0.000 0.667 78 K CB -1.534 30.968 32.500 0.004 0.000 1.335 78 K HN 0.884 nan 8.250 nan 0.000 0.479 79 V N -0.272 119.602 119.914 -0.066 0.000 3.869 79 V HA -0.035 4.085 4.120 0.000 0.000 0.310 79 V C -0.521 175.561 176.094 -0.020 0.000 1.641 79 V CA 0.023 62.293 62.300 -0.050 0.000 1.269 79 V CB 0.315 32.090 31.823 -0.080 0.000 0.997 79 V HN 0.452 nan 8.190 nan 0.000 0.435 80 Q N 0.163 119.946 119.800 -0.029 0.000 2.451 80 Q HA -0.249 4.091 4.340 0.000 0.000 0.305 80 Q C -0.580 175.434 176.000 0.024 0.000 1.345 80 Q CA 1.341 57.145 55.803 0.002 0.000 0.854 80 Q CB -2.092 26.657 28.738 0.019 0.000 1.162 80 Q HN 0.870 nan 8.270 nan 0.000 0.440 81 Y N 0.079 120.266 120.300 -0.188 0.000 2.388 81 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 81 Y C -0.158 175.658 175.900 -0.141 0.000 0.963 81 Y CA -0.841 57.167 58.100 -0.154 0.000 1.240 81 Y CB 0.767 39.125 38.460 -0.170 0.000 1.118 81 Y HN 0.004 nan 8.280 nan 0.000 0.484 82 R N 4.456 124.678 120.500 -0.463 0.000 2.744 82 R HA 0.676 5.016 4.340 0.000 0.000 0.279 82 R C -1.335 174.704 176.300 -0.435 0.000 0.977 82 R CA -1.006 54.920 56.100 -0.290 0.000 0.906 82 R CB 1.703 31.984 30.300 -0.032 0.000 1.197 82 R HN 0.544 nan 8.270 nan 0.000 0.463 83 R N 1.514 121.846 120.500 -0.280 0.000 2.508 83 R HA 0.318 4.658 4.340 0.000 0.000 0.283 83 R C -1.206 175.050 176.300 -0.074 0.000 1.120 83 R CA -0.786 55.192 56.100 -0.204 0.000 0.958 83 R CB 2.418 32.575 30.300 -0.238 0.000 1.215 83 R HN 0.513 nan 8.270 nan 0.000 0.427 84 K N 2.441 122.812 120.400 -0.048 0.000 2.307 84 K HA 0.355 4.675 4.320 0.000 0.000 0.263 84 K C -0.974 175.624 176.600 -0.004 0.000 0.973 84 K CA -0.612 55.666 56.287 -0.016 0.000 0.846 84 K CB 1.236 33.728 32.500 -0.012 0.000 1.100 84 K HN 0.285 nan 8.250 nan 0.000 0.438 85 K N 2.049 122.456 120.400 0.012 0.000 2.426 85 K HA 0.434 4.754 4.320 0.000 0.000 0.254 85 K C -0.960 175.667 176.600 0.045 0.000 0.936 85 K CA -0.525 55.779 56.287 0.028 0.000 0.801 85 K CB 1.901 34.420 32.500 0.032 0.000 1.139 85 K HN 0.638 nan 8.250 nan 0.000 0.424 86 G N 2.808 111.636 108.800 0.046 0.000 2.319 86 G HA2 0.320 4.280 3.960 0.000 0.000 0.308 86 G HA3 0.320 4.280 3.960 0.000 0.000 0.308 86 G C -1.360 173.591 174.900 0.085 0.000 1.117 86 G CA -0.150 44.979 45.100 0.048 0.000 0.903 86 G HN 0.690 nan 8.290 nan 0.000 0.436 87 H N 1.707 120.771 119.070 -0.009 0.000 2.529 87 H HA 0.620 5.176 4.556 0.000 0.000 0.348 87 H C -0.232 175.085 175.328 -0.019 0.000 1.079 87 H CA -0.840 55.202 56.048 -0.010 0.000 1.198 87 H CB 1.184 30.942 29.762 -0.007 0.000 1.521 87 H HN 0.418 nan 8.280 nan 0.000 0.514 88 R N 4.279 124.403 120.500 -0.626 0.000 2.467 88 R HA 0.180 4.520 4.340 0.000 0.000 0.299 88 R C -0.848 175.128 176.300 -0.539 0.000 1.120 88 R CA -1.015 54.834 56.100 -0.419 0.000 0.940 88 R CB 1.653 31.820 30.300 -0.221 0.000 1.161 88 R HN 0.545 nan 8.270 nan 0.000 0.506 89 Q N 4.327 123.899 119.800 -0.380 0.000 2.297 89 Q HA 0.180 4.520 4.340 0.000 0.000 0.267 89 Q C -2.046 173.891 176.000 -0.103 0.000 1.006 89 Q CA -1.488 54.223 55.803 -0.153 0.000 0.896 89 Q CB 1.206 29.970 28.738 0.045 0.000 1.186 89 Q HN 0.349 nan 8.270 nan 0.000 0.392 90 P HA 0.171 nan 4.420 nan 0.000 0.282 90 P C -1.098 176.320 177.300 0.197 0.000 1.249 90 P CA -0.121 63.025 63.100 0.076 0.000 0.806 90 P CB 0.687 32.408 31.700 0.036 0.000 0.984 91 Y N -1.145 119.158 120.300 0.006 0.000 2.805 91 Y HA 0.828 5.378 4.550 0.000 0.000 0.323 91 Y C -1.005 174.941 175.900 0.075 0.000 1.279 91 Y CA -1.908 56.207 58.100 0.024 0.000 1.103 91 Y CB 0.109 38.580 38.460 0.018 0.000 1.324 91 Y HN 0.490 nan 8.280 nan 0.000 0.498 92 T N -1.366 113.140 114.554 -0.080 0.000 3.237 92 T HA 0.405 4.755 4.350 0.000 0.000 0.319 92 T C -1.300 173.244 174.700 -0.260 0.000 1.037 92 T CA -0.743 61.278 62.100 -0.132 0.000 1.048 92 T CB 1.323 70.292 68.868 0.169 0.000 1.081 92 T HN 0.705 nan 8.240 nan 0.000 0.455 93 E N 2.745 122.714 120.200 -0.386 0.000 2.338 93 E HA 0.503 4.853 4.350 0.000 0.000 0.272 93 E C -0.331 176.164 176.600 -0.175 0.000 1.029 93 E CA -0.481 55.761 56.400 -0.263 0.000 0.872 93 E CB 0.913 30.459 29.700 -0.257 0.000 1.015 93 E HN 0.535 nan 8.360 nan 0.000 0.417 94 L N 3.092 124.237 121.223 -0.130 0.000 2.279 94 L HA 0.605 4.945 4.340 0.000 0.000 0.262 94 L C -0.619 176.201 176.870 -0.083 0.000 1.019 94 L CA -1.075 53.704 54.840 -0.101 0.000 0.823 94 L CB 1.442 43.448 42.059 -0.088 0.000 1.358 94 L HN 0.375 nan 8.230 nan 0.000 0.432 95 L N 2.219 123.401 121.223 -0.067 0.000 2.439 95 L HA 0.452 4.792 4.340 0.000 0.000 0.270 95 L C -0.909 175.937 176.870 -0.041 0.000 0.972 95 L CA -0.757 54.051 54.840 -0.053 0.000 0.836 95 L CB 1.902 43.932 42.059 -0.049 0.000 1.255 95 L HN 0.393 nan 8.230 nan 0.000 0.404 96 I N 5.122 125.671 120.570 -0.036 0.000 2.452 96 I HA 0.108 4.278 4.170 0.000 0.000 0.287 96 I C 1.026 177.132 176.117 -0.019 0.000 1.079 96 I CA 0.080 61.366 61.300 -0.024 0.000 1.387 96 I CB 0.957 38.946 38.000 -0.019 0.000 1.404 96 I HN 0.654 nan 8.210 nan 0.000 0.522 97 K N 5.313 125.705 120.400 -0.014 0.000 2.063 97 K HA 0.079 4.399 4.320 0.000 0.000 0.204 97 K C 0.480 177.077 176.600 -0.004 0.000 1.039 97 K CA 0.955 57.235 56.287 -0.011 0.000 0.957 97 K CB 0.311 32.804 32.500 -0.011 0.000 0.764 97 K HN 0.819 nan 8.250 nan 0.000 0.447 98 E N 0.291 120.492 120.200 0.001 0.000 2.430 98 E HA 0.254 4.604 4.350 0.000 0.000 0.279 98 E C -0.412 176.197 176.600 0.014 0.000 1.003 98 E CA -0.708 55.696 56.400 0.007 0.000 0.801 98 E CB 1.295 30.998 29.700 0.006 0.000 1.313 98 E HN -0.053 nan 8.360 nan 0.000 0.459 99 I N -0.125 120.458 120.570 0.021 0.000 3.004 99 I HA 0.266 4.436 4.170 0.000 0.000 0.328 99 I C -0.022 176.112 176.117 0.029 0.000 1.296 99 I CA -0.878 60.441 61.300 0.031 0.000 1.005 99 I CB -0.691 37.337 38.000 0.046 0.000 1.928 99 I HN 0.605 nan 8.210 nan 0.000 0.545 100 R N 1.376 121.889 120.500 0.022 0.000 2.459 100 R HA 0.591 4.931 4.340 0.000 0.000 0.301 100 R C 0.009 176.321 176.300 0.020 0.000 1.286 100 R CA 0.014 56.125 56.100 0.019 0.000 1.046 100 R CB -0.378 29.931 30.300 0.014 0.000 1.071 100 R HN 0.526 nan 8.270 nan 0.000 0.512 101 G N 0.000 108.813 108.800 0.022 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.021 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925