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 2xtg_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 0.000 176.460 176.300 0.267 0.000 1.140 1 M CA 0.000 55.380 55.300 0.134 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 F N -0.548 119.410 119.950 0.014 0.000 4.463 2 F HA 0.672 5.199 4.527 0.000 0.000 0.333 2 F C -1.146 174.667 175.800 0.022 0.000 1.102 2 F CA 0.934 58.944 58.000 0.017 0.000 0.881 2 F CB 0.053 39.063 39.000 0.015 0.000 2.038 2 F HN 1.038 nan 8.300 nan 0.000 0.449 3 A N 0.913 123.912 122.820 0.300 0.000 2.435 3 A HA 0.193 4.513 4.320 0.000 0.000 0.686 3 A C -1.452 176.138 177.584 0.010 0.000 0.138 3 A CA 0.037 52.159 52.037 0.142 0.000 0.024 3 A CB -1.700 17.340 19.000 0.066 0.000 3.974 3 A HN 0.836 nan 8.150 nan 0.000 0.548 4 I N 2.721 123.339 120.570 0.079 0.000 2.493 4 I HA 0.470 4.640 4.170 0.000 0.000 0.279 4 I C 0.125 176.274 176.117 0.054 0.000 1.045 4 I CA -0.699 60.634 61.300 0.055 0.000 1.106 4 I CB 1.531 39.594 38.000 0.105 0.000 1.216 4 I HN 0.820 nan 8.210 nan 0.000 0.459 5 V N 6.709 126.658 119.914 0.058 0.000 2.834 5 V HA 0.544 4.664 4.120 0.000 0.000 0.313 5 V C -0.624 175.512 176.094 0.069 0.000 1.060 5 V CA -0.346 61.994 62.300 0.067 0.000 0.989 5 V CB 2.135 34.002 31.823 0.074 0.000 1.041 5 V HN 0.701 nan 8.190 nan 0.000 0.459 6 K N 3.035 123.467 120.400 0.053 0.000 2.463 6 K HA 0.634 4.954 4.320 0.000 0.000 0.255 6 K C -1.264 175.368 176.600 0.055 0.000 0.942 6 K CA -0.270 56.033 56.287 0.027 0.000 0.814 6 K CB 1.665 34.166 32.500 0.001 0.000 1.122 6 K HN 0.896 nan 8.250 nan 0.000 0.425 7 T N 1.169 115.771 114.554 0.080 0.000 2.977 7 T HA 0.461 4.811 4.350 0.000 0.000 0.345 7 T C -0.061 174.707 174.700 0.113 0.000 1.562 7 T CA 0.638 62.791 62.100 0.089 0.000 1.090 7 T CB 1.068 69.995 68.868 0.098 0.000 1.383 7 T HN 0.811 nan 8.240 nan 0.000 0.484 8 G N 1.360 110.207 108.800 0.078 0.000 2.132 8 G HA2 0.169 4.129 3.960 0.000 0.000 0.234 8 G HA3 0.169 4.129 3.960 0.000 0.000 0.234 8 G C 1.424 176.351 174.900 0.045 0.000 0.989 8 G CA 1.024 46.171 45.100 0.079 0.000 0.676 8 G HN 2.290 nan 8.290 nan 0.000 0.522 9 G N -1.524 107.287 108.800 0.019 0.000 2.205 9 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 9 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 9 G C 0.213 175.085 174.900 -0.047 0.000 0.980 9 G CA 1.442 46.538 45.100 -0.007 0.000 0.632 9 G HN 1.236 nan 8.290 nan 0.000 0.533 10 K N 0.339 120.693 120.400 -0.076 0.000 2.426 10 K HA 0.629 4.949 4.320 0.000 0.000 0.251 10 K C 0.069 176.419 176.600 -0.416 0.000 0.941 10 K CA -0.738 55.409 56.287 -0.232 0.000 0.808 10 K CB 1.614 33.965 32.500 -0.250 0.000 1.265 10 K HN 0.438 nan 8.250 nan 0.000 0.432 11 Q N 1.461 120.934 119.800 -0.547 0.000 2.359 11 Q HA 0.564 4.904 4.340 0.000 0.000 0.275 11 Q C -1.046 174.534 176.000 -0.700 0.000 1.082 11 Q CA -0.931 54.593 55.803 -0.465 0.000 0.849 11 Q CB 1.770 30.400 28.738 -0.180 0.000 1.377 11 Q HN 0.502 nan 8.270 nan 0.000 0.452 12 Y N -1.173 119.118 120.300 -0.017 0.000 2.644 12 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 12 Y C -0.708 175.148 175.900 -0.073 0.000 1.119 12 Y CA -1.228 56.849 58.100 -0.037 0.000 1.060 12 Y CB 2.034 40.472 38.460 -0.036 0.000 1.294 12 Y HN 0.589 nan 8.280 nan 0.000 0.472 13 R N 2.131 122.672 120.500 0.068 0.000 2.215 13 R HA 0.614 4.954 4.340 0.000 0.000 0.337 13 R C -1.542 174.671 176.300 -0.146 0.000 1.010 13 R CA -0.513 55.499 56.100 -0.146 0.000 0.871 13 R CB 0.284 30.457 30.300 -0.211 0.000 1.134 13 R HN 0.601 nan 8.270 nan 0.000 0.477 14 V N 0.419 120.244 119.914 -0.149 0.000 2.612 14 V HA 0.634 4.754 4.120 0.000 0.000 0.301 14 V C -0.176 175.833 176.094 -0.142 0.000 1.046 14 V CA -0.633 61.602 62.300 -0.109 0.000 0.946 14 V CB 1.747 33.542 31.823 -0.046 0.000 1.003 14 V HN 0.791 nan 8.190 nan 0.000 0.459 15 E N 2.819 122.962 120.200 -0.095 0.000 2.446 15 E HA 0.449 4.799 4.350 0.000 0.000 0.269 15 E C -2.172 174.408 176.600 -0.033 0.000 0.977 15 E CA -1.755 54.607 56.400 -0.064 0.000 0.854 15 E CB 2.221 31.882 29.700 -0.065 0.000 1.545 15 E HN 0.509 nan 8.360 nan 0.000 0.448 16 P HA -0.238 nan 4.420 nan 0.000 0.216 16 P C 0.301 177.592 177.300 -0.015 0.000 0.860 16 P CA 1.380 64.475 63.100 -0.009 0.000 1.042 16 P CB -0.143 31.555 31.700 -0.003 0.000 0.716 17 G N -1.691 107.099 108.800 -0.016 0.000 2.571 17 G HA2 0.596 4.556 3.960 0.000 0.000 0.304 17 G HA3 0.596 4.556 3.960 0.000 0.000 0.304 17 G C -0.571 174.315 174.900 -0.024 0.000 1.314 17 G CA -0.235 44.853 45.100 -0.019 0.000 0.975 17 G HN 0.447 nan 8.290 nan 0.000 0.485 18 L N -0.720 120.486 121.223 -0.028 0.000 1.540 18 L HA 0.562 4.902 4.340 0.000 0.000 0.095 18 L C -0.523 176.323 176.870 -0.040 0.000 1.664 18 L CA 0.036 54.856 54.840 -0.032 0.000 0.994 18 L CB -1.357 40.679 42.059 -0.038 0.000 1.645 18 L HN 1.284 nan 8.230 nan 0.000 0.376 19 K N -0.030 120.334 120.400 -0.059 0.000 7.487 19 K HA -0.016 4.304 4.320 0.000 0.000 0.616 19 K C -0.745 175.816 176.600 -0.066 0.000 2.591 19 K CA 1.286 57.523 56.287 -0.083 0.000 1.991 19 K CB -0.568 31.887 32.500 -0.076 0.000 2.106 19 K HN 0.658 nan 8.250 nan 0.000 0.261 20 L N 2.359 123.525 121.223 -0.095 0.000 2.727 20 L HA 0.645 4.985 4.340 0.000 0.000 0.210 20 L C 0.216 177.061 176.870 -0.043 0.000 1.934 20 L CA -0.110 54.689 54.840 -0.069 0.000 2.874 20 L CB -0.104 41.894 42.059 -0.100 0.000 2.806 20 L HN 0.792 nan 8.230 nan 0.000 0.676 21 R N 0.085 120.542 120.500 -0.072 0.000 2.596 21 R HA 0.649 4.989 4.340 0.000 0.000 0.267 21 R C -0.961 175.302 176.300 -0.063 0.000 1.026 21 R CA -0.674 55.434 56.100 0.015 0.000 1.087 21 R CB 0.403 30.591 30.300 -0.186 0.000 1.132 21 R HN 0.279 nan 8.270 nan 0.000 0.531 22 V N -2.844 117.089 119.914 0.030 0.000 2.939 22 V HA 0.388 4.508 4.120 0.000 0.000 0.320 22 V C -0.663 175.488 176.094 0.095 0.000 1.101 22 V CA -0.977 61.318 62.300 -0.010 0.000 1.345 22 V CB -0.475 31.291 31.823 -0.095 0.000 1.079 22 V HN 0.727 nan 8.190 nan 0.000 0.549 23 E N 0.492 120.762 120.200 0.116 0.000 8.880 23 E HA -0.183 4.167 4.350 0.000 0.000 0.183 23 E C -0.429 176.236 176.600 0.108 0.000 1.450 23 E CA 0.443 56.911 56.400 0.114 0.000 2.521 23 E CB -0.136 29.626 29.700 0.102 0.000 1.229 23 E HN 0.691 nan 8.360 nan 0.000 0.443 24 K N 0.703 121.136 120.400 0.055 0.000 2.185 24 K HA 0.537 4.857 4.320 0.000 0.000 0.269 24 K C -0.283 176.312 176.600 -0.009 0.000 0.987 24 K CA -0.472 55.804 56.287 -0.018 0.000 0.865 24 K CB 0.593 33.043 32.500 -0.084 0.000 1.090 24 K HN 0.242 nan 8.250 nan 0.000 0.450 25 L N 2.466 123.687 121.223 -0.004 0.000 2.349 25 L HA 0.159 4.499 4.340 0.000 0.000 0.278 25 L C -0.159 176.736 176.870 0.042 0.000 0.996 25 L CA -0.867 53.995 54.840 0.037 0.000 0.825 25 L CB 1.736 43.838 42.059 0.073 0.000 1.243 25 L HN 0.543 nan 8.230 nan 0.000 0.412 26 D N 3.433 123.847 120.400 0.023 0.000 2.501 26 D HA 0.319 4.959 4.640 0.000 0.000 0.268 26 D C -0.240 176.101 176.300 0.068 0.000 1.361 26 D CA 0.648 54.666 54.000 0.031 0.000 1.258 26 D CB 0.242 41.054 40.800 0.019 0.000 1.136 26 D HN 0.609 nan 8.370 nan 0.000 0.528 27 A N 3.052 125.953 122.820 0.135 0.000 2.564 27 A HA 0.444 4.764 4.320 0.000 0.000 0.291 27 A C -0.506 177.146 177.584 0.112 0.000 1.102 27 A CA -0.923 51.183 52.037 0.114 0.000 0.660 27 A CB 0.761 19.814 19.000 0.087 0.000 1.283 27 A HN 0.350 nan 8.150 nan 0.000 0.430 28 E N 1.028 121.234 120.200 0.010 0.000 2.418 28 E HA 0.148 4.498 4.350 0.000 0.000 0.261 28 E C -1.447 175.032 176.600 -0.201 0.000 1.070 28 E CA -1.161 55.202 56.400 -0.063 0.000 0.931 28 E CB 0.717 30.388 29.700 -0.048 0.000 0.954 28 E HN 0.429 nan 8.360 nan 0.000 0.439 29 P HA -0.082 nan 4.420 nan 0.000 0.222 29 P C 0.688 177.864 177.300 -0.206 0.000 1.153 29 P CA 1.035 63.928 63.100 -0.344 0.000 0.798 29 P CB 0.352 31.907 31.700 -0.241 0.000 0.796 30 G N -1.450 107.272 108.800 -0.130 0.000 3.441 30 G HA2 0.469 4.429 3.960 0.000 0.000 0.263 30 G HA3 0.469 4.429 3.960 0.000 0.000 0.263 30 G C 0.731 175.593 174.900 -0.063 0.000 1.014 30 G CA 0.480 45.527 45.100 -0.087 0.000 0.833 30 G HN 0.415 nan 8.290 nan 0.000 0.514 31 A N 0.199 122.981 122.820 -0.063 0.000 2.790 31 A HA 0.855 5.175 4.320 0.000 0.000 0.225 31 A C 0.572 178.137 177.584 -0.032 0.000 1.904 31 A CA 0.501 52.515 52.037 -0.038 0.000 0.878 31 A CB 0.231 19.214 19.000 -0.028 0.000 1.774 31 A HN 0.327 nan 8.150 nan 0.000 0.714 32 T N -2.517 112.026 114.554 -0.017 0.000 2.733 32 T HA 0.530 4.880 4.350 0.000 0.000 0.312 32 T C -0.907 173.793 174.700 0.000 0.000 1.590 32 T CA 0.197 62.291 62.100 -0.010 0.000 1.005 32 T CB 0.968 69.830 68.868 -0.009 0.000 1.528 32 T HN 1.896 nan 8.240 nan 0.000 0.496 33 V N -1.525 118.392 119.914 0.006 0.000 3.202 33 V HA 0.930 5.050 4.120 0.000 0.000 0.306 33 V C -1.685 174.417 176.094 0.014 0.000 1.283 33 V CA -0.923 61.384 62.300 0.013 0.000 1.065 33 V CB 2.258 34.094 31.823 0.021 0.000 1.079 33 V HN 1.034 nan 8.190 nan 0.000 0.448 34 E N 1.146 121.356 120.200 0.017 0.000 2.234 34 E HA 0.482 4.832 4.350 0.000 0.000 0.266 34 E C -1.602 175.012 176.600 0.023 0.000 0.877 34 E CA -0.873 55.538 56.400 0.018 0.000 0.758 34 E CB 2.005 31.714 29.700 0.015 0.000 1.170 34 E HN 0.732 nan 8.360 nan 0.000 0.415 35 L N 7.232 128.471 121.223 0.026 0.000 2.556 35 L HA 0.230 4.570 4.340 0.000 0.000 0.245 35 L C -1.634 175.254 176.870 0.030 0.000 1.174 35 L CA -1.688 53.172 54.840 0.032 0.000 1.117 35 L CB 0.199 42.283 42.059 0.042 0.000 1.409 35 L HN 0.530 nan 8.230 nan 0.000 0.411 36 P HA -0.150 nan 4.420 nan 0.000 0.223 36 P C 0.724 178.039 177.300 0.025 0.000 1.140 36 P CA 0.751 63.865 63.100 0.023 0.000 0.783 36 P CB -0.199 31.513 31.700 0.020 0.000 0.759 37 V N -0.816 119.115 119.914 0.028 0.000 2.409 37 V HA 0.216 4.336 4.120 0.000 0.000 0.270 37 V C 0.214 176.329 176.094 0.034 0.000 1.019 37 V CA 0.073 62.391 62.300 0.029 0.000 1.066 37 V CB -0.765 31.076 31.823 0.031 0.000 1.021 37 V HN -0.027 nan 8.190 nan 0.000 0.476 38 L N 6.179 127.422 121.223 0.033 0.000 2.482 38 L HA 0.672 5.012 4.340 0.000 0.000 0.263 38 L C -1.608 175.287 176.870 0.042 0.000 0.957 38 L CA -0.598 54.267 54.840 0.041 0.000 0.836 38 L CB 2.134 44.217 42.059 0.040 0.000 1.324 38 L HN 0.502 nan 8.230 nan 0.000 0.406 39 L N 6.278 127.533 121.223 0.055 0.000 2.505 39 L HA 0.589 4.929 4.340 0.000 0.000 0.266 39 L C -0.437 176.487 176.870 0.091 0.000 0.954 39 L CA -0.681 54.194 54.840 0.058 0.000 0.852 39 L CB 1.544 43.632 42.059 0.048 0.000 1.282 39 L HN 0.612 nan 8.230 nan 0.000 0.403 40 L N 1.419 122.692 121.223 0.083 0.000 0.586 40 L HA -0.040 4.300 4.340 0.000 0.000 0.356 40 L C 0.415 177.374 176.870 0.149 0.000 0.969 40 L CA 1.194 56.095 54.840 0.102 0.000 1.223 40 L CB -1.322 40.827 42.059 0.150 0.000 0.020 40 L HN 0.991 nan 8.230 nan 0.000 0.091 41 G N -0.883 107.991 108.800 0.122 0.000 2.706 41 G HA2 0.617 4.577 3.960 0.000 0.000 0.307 41 G HA3 0.617 4.577 3.960 0.000 0.000 0.307 41 G C 0.274 175.214 174.900 0.067 0.000 1.307 41 G CA 0.101 45.298 45.100 0.163 0.000 0.790 41 G HN 1.202 nan 8.290 nan 0.000 0.503 42 G N -0.632 108.228 108.800 0.100 0.000 3.591 42 G HA2 0.457 4.417 3.960 0.000 0.000 0.282 42 G HA3 0.457 4.417 3.960 0.000 0.000 0.282 42 G C 0.043 174.917 174.900 -0.043 0.000 1.238 42 G CA 0.081 45.187 45.100 0.011 0.000 0.993 42 G HN 0.273 nan 8.290 nan 0.000 0.542 43 E N 0.530 120.696 120.200 -0.058 0.000 3.313 43 E HA 0.090 4.440 4.350 0.000 0.000 0.164 43 E C -0.150 176.415 176.600 -0.059 0.000 0.947 43 E CA -0.365 56.006 56.400 -0.049 0.000 1.390 43 E CB 0.161 29.850 29.700 -0.018 0.000 1.058 43 E HN 0.459 nan 8.360 nan 0.000 0.436 44 K N -0.100 120.242 120.400 -0.097 0.000 4.868 44 K HA -0.149 4.171 4.320 0.000 0.000 0.324 44 K C 0.573 177.146 176.600 -0.045 0.000 0.971 44 K CA 0.789 57.025 56.287 -0.085 0.000 1.034 44 K CB -1.625 30.832 32.500 -0.071 0.000 1.672 44 K HN 0.073 nan 8.250 nan 0.000 0.426 45 T N -0.189 114.346 114.554 -0.031 0.000 2.976 45 T HA 0.091 4.441 4.350 0.000 0.000 0.257 45 T C 1.147 175.846 174.700 -0.001 0.000 1.051 45 T CA 0.535 62.633 62.100 -0.005 0.000 1.141 45 T CB 0.212 69.092 68.868 0.020 0.000 0.881 45 T HN 0.502 nan 8.240 nan 0.000 0.461 46 V N 1.008 120.920 119.914 -0.003 0.000 3.729 46 V HA -0.191 3.929 4.120 0.000 0.000 0.531 46 V C -0.986 175.115 176.094 0.012 0.000 0.682 46 V CA 0.755 63.056 62.300 0.001 0.000 2.092 46 V CB -0.136 31.684 31.823 -0.004 0.000 2.495 46 V HN 0.673 nan 8.190 nan 0.000 0.517 47 V N 0.024 119.944 119.914 0.011 0.000 2.791 47 V HA 0.707 4.827 4.120 0.000 0.000 0.258 47 V C 1.069 177.168 176.094 0.009 0.000 0.875 47 V CA 0.734 63.042 62.300 0.013 0.000 0.922 47 V CB 0.240 32.074 31.823 0.018 0.000 1.034 47 V HN 2.116 nan 8.190 nan 0.000 0.492 48 G N 3.412 112.216 108.800 0.006 0.000 2.679 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.222 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.222 48 G C 0.737 175.640 174.900 0.005 0.000 1.164 48 G CA 2.048 47.151 45.100 0.004 0.000 0.769 48 G HN 1.138 nan 8.290 nan 0.000 0.610 49 T N -2.831 111.726 114.554 0.006 0.000 2.922 49 T HA 0.579 4.929 4.350 0.000 0.000 0.281 49 T C -1.460 173.245 174.700 0.008 0.000 1.005 49 T CA -1.287 60.817 62.100 0.006 0.000 0.982 49 T CB 2.044 70.916 68.868 0.006 0.000 1.158 49 T HN -0.069 nan 8.240 nan 0.000 0.566 50 P HA -0.176 nan 4.420 nan 0.000 0.208 50 P C 0.888 178.195 177.300 0.013 0.000 0.999 50 P CA 1.064 64.169 63.100 0.009 0.000 0.988 50 P CB -0.561 31.143 31.700 0.007 0.000 0.745 51 V N -1.567 118.355 119.914 0.013 0.000 3.857 51 V HA 0.066 4.186 4.120 0.000 0.000 0.275 51 V C 1.169 177.274 176.094 0.018 0.000 0.992 51 V CA 0.031 62.342 62.300 0.017 0.000 0.998 51 V CB 0.027 31.860 31.823 0.017 0.000 1.234 51 V HN -0.024 nan 8.190 nan 0.000 0.438 52 V N 0.624 120.550 119.914 0.020 0.000 2.647 52 V HA 0.295 4.415 4.120 0.000 0.000 0.305 52 V C 0.574 176.678 176.094 0.017 0.000 1.162 52 V CA 0.156 62.467 62.300 0.019 0.000 1.248 52 V CB -1.267 30.570 31.823 0.023 0.000 1.508 52 V HN 1.022 nan 8.190 nan 0.000 0.647 53 E N 1.756 121.965 120.200 0.015 0.000 3.599 53 E HA -0.301 4.049 4.350 0.000 0.000 0.411 53 E C 1.035 177.644 176.600 0.015 0.000 1.613 53 E CA 1.370 57.778 56.400 0.014 0.000 1.723 53 E CB -1.088 28.619 29.700 0.011 0.000 1.589 53 E HN 0.855 nan 8.360 nan 0.000 0.417 54 G N 0.767 109.575 108.800 0.013 0.000 2.239 54 G HA2 0.309 4.269 3.960 0.000 0.000 0.278 54 G HA3 0.309 4.269 3.960 0.000 0.000 0.278 54 G C -0.499 174.411 174.900 0.017 0.000 1.071 54 G CA 0.465 45.574 45.100 0.014 0.000 1.198 54 G HN 0.812 nan 8.290 nan 0.000 0.410 55 A N 1.850 124.681 122.820 0.019 0.000 2.472 55 A HA 0.648 4.968 4.320 0.000 0.000 0.312 55 A C -0.264 177.334 177.584 0.024 0.000 1.023 55 A CA 0.053 52.103 52.037 0.022 0.000 0.938 55 A CB 0.435 19.451 19.000 0.025 0.000 1.176 55 A HN 2.102 nan 8.150 nan 0.000 0.366 56 S N 0.811 116.525 115.700 0.024 0.000 2.638 56 S HA 0.868 5.339 4.470 0.000 0.000 0.274 56 S C -1.014 173.601 174.600 0.024 0.000 1.157 56 S CA -0.185 58.030 58.200 0.025 0.000 0.826 56 S CB 1.445 64.658 63.200 0.021 0.000 1.139 56 S HN 2.204 nan 8.310 nan 0.000 0.474 57 V N 1.069 120.998 119.914 0.025 0.000 2.732 57 V HA 0.807 4.927 4.120 0.000 0.000 0.310 57 V C -1.137 174.967 176.094 0.016 0.000 1.053 57 V CA -0.608 61.705 62.300 0.021 0.000 0.957 57 V CB 1.769 33.605 31.823 0.022 0.000 1.018 57 V HN 0.902 nan 8.190 nan 0.000 0.452 58 V N 5.998 125.919 119.914 0.012 0.000 2.326 58 V HA 0.811 4.931 4.120 0.000 0.000 0.281 58 V C 0.189 176.285 176.094 0.003 0.000 1.015 58 V CA -0.011 62.294 62.300 0.008 0.000 0.823 58 V CB 0.806 32.633 31.823 0.006 0.000 1.009 58 V HN 1.122 nan 8.190 nan 0.000 0.436 59 A N 3.835 126.657 122.820 0.003 0.000 2.386 59 A HA 0.825 5.145 4.320 0.000 0.000 0.311 59 A C -0.588 176.994 177.584 -0.004 0.000 1.068 59 A CA -0.649 51.386 52.037 -0.003 0.000 0.743 59 A CB 1.541 20.539 19.000 -0.004 0.000 1.258 59 A HN 0.753 nan 8.150 nan 0.000 0.429 60 E N 1.220 121.414 120.200 -0.010 0.000 2.191 60 E HA 0.438 4.788 4.350 0.000 0.000 0.278 60 E C -1.044 175.544 176.600 -0.021 0.000 0.972 60 E CA -0.581 55.810 56.400 -0.015 0.000 0.804 60 E CB 1.758 31.448 29.700 -0.017 0.000 1.110 60 E HN 0.570 nan 8.360 nan 0.000 0.394 61 V N 7.067 126.964 119.914 -0.028 0.000 2.405 61 V HA 0.058 4.178 4.120 0.000 0.000 0.264 61 V C 0.311 176.364 176.094 -0.069 0.000 1.048 61 V CA -0.274 62.001 62.300 -0.042 0.000 0.966 61 V CB 0.313 32.106 31.823 -0.048 0.000 1.015 61 V HN 0.707 nan 8.190 nan 0.000 0.477 62 L N 7.429 128.616 121.223 -0.060 0.000 2.718 62 L HA 0.432 4.772 4.340 0.000 0.000 0.242 62 L C 1.113 177.917 176.870 -0.110 0.000 1.203 62 L CA 1.205 56.004 54.840 -0.069 0.000 1.011 62 L CB -1.931 40.103 42.059 -0.042 0.000 1.250 62 L HN 1.032 nan 8.230 nan 0.000 0.437 63 G N -0.625 108.069 108.800 -0.178 0.000 2.549 63 G HA2 -0.129 3.831 3.960 0.000 0.000 0.404 63 G HA3 -0.129 3.831 3.960 0.000 0.000 0.404 63 G C -0.699 174.016 174.900 -0.308 0.000 1.292 63 G CA -0.829 44.098 45.100 -0.289 0.000 0.935 63 G HN 0.296 nan 8.290 nan 0.000 0.512 64 H N -0.384 118.580 119.070 -0.176 0.000 2.676 64 H HA 0.821 5.377 4.556 0.000 0.000 0.352 64 H C 0.751 175.819 175.328 -0.433 0.000 1.193 64 H CA 0.139 56.019 56.048 -0.279 0.000 1.243 64 H CB 1.363 31.013 29.762 -0.186 0.000 1.751 64 H HN 1.328 nan 8.280 nan 0.000 0.567 65 G N -0.425 107.999 108.800 -0.626 0.000 2.708 65 G HA2 0.520 4.480 3.960 0.000 0.000 0.289 65 G HA3 0.520 4.480 3.960 0.000 0.000 0.289 65 G C -1.299 173.353 174.900 -0.412 0.000 1.416 65 G CA -0.871 43.762 45.100 -0.777 0.000 0.829 65 G HN 0.440 nan 8.290 nan 0.000 0.480 66 R N 0.131 120.668 120.500 0.061 0.000 2.468 66 R HA 0.519 4.859 4.340 0.000 0.000 0.302 66 R C 0.706 177.181 176.300 0.293 0.000 1.041 66 R CA -0.224 55.988 56.100 0.187 0.000 0.899 66 R CB 0.814 31.140 30.300 0.044 0.000 1.167 66 R HN 0.947 nan 8.270 nan 0.000 0.483 67 G N 2.704 111.679 108.800 0.291 0.000 2.905 67 G HA2 -0.168 3.792 3.960 0.000 0.000 0.233 67 G HA3 -0.168 3.792 3.960 0.000 0.000 0.233 67 G C -0.151 174.755 174.900 0.009 0.000 1.243 67 G CA -0.198 44.919 45.100 0.028 0.000 0.856 67 G HN 0.496 nan 8.290 nan 0.000 0.594 68 K N -0.498 119.889 120.400 -0.023 0.000 2.234 68 K HA 0.175 4.495 4.320 0.000 0.000 0.251 68 K C 0.648 177.242 176.600 -0.010 0.000 1.011 68 K CA 0.148 56.430 56.287 -0.008 0.000 0.889 68 K CB 0.358 32.848 32.500 -0.016 0.000 1.011 68 K HN 0.467 nan 8.250 nan 0.000 0.505 69 K N 2.157 122.558 120.400 0.000 0.000 2.213 69 K HA 0.305 4.625 4.320 0.000 0.000 0.270 69 K C -0.860 175.758 176.600 0.030 0.000 1.002 69 K CA -0.297 55.995 56.287 0.009 0.000 0.868 69 K CB 0.509 33.015 32.500 0.010 0.000 1.093 69 K HN 0.443 nan 8.250 nan 0.000 0.454 70 I N 5.728 126.336 120.570 0.063 0.000 2.359 70 I HA 0.208 4.378 4.170 0.000 0.000 0.294 70 I C -0.351 175.814 176.117 0.080 0.000 0.987 70 I CA -0.905 60.440 61.300 0.075 0.000 1.225 70 I CB 1.400 39.471 38.000 0.119 0.000 1.366 70 I HN 0.462 nan 8.210 nan 0.000 0.466 71 L N 7.325 128.578 121.223 0.050 0.000 2.270 71 L HA 0.320 4.660 4.340 0.000 0.000 0.286 71 L C -0.331 176.557 176.870 0.030 0.000 1.059 71 L CA -0.835 54.028 54.840 0.039 0.000 0.839 71 L CB 0.866 42.938 42.059 0.023 0.000 1.221 71 L HN 0.380 nan 8.230 nan 0.000 0.431 72 V N 1.173 121.104 119.914 0.028 0.000 2.385 72 V HA 0.621 4.741 4.120 0.000 0.000 0.269 72 V C 0.333 176.432 176.094 0.008 0.000 1.043 72 V CA -0.400 61.907 62.300 0.011 0.000 0.906 72 V CB 0.907 32.721 31.823 -0.014 0.000 0.995 72 V HN 0.771 nan 8.190 nan 0.000 0.467 73 S N 3.413 119.122 115.700 0.015 0.000 2.733 73 S HA 0.671 5.141 4.470 0.000 0.000 0.294 73 S C -0.790 173.836 174.600 0.045 0.000 1.149 73 S CA -1.069 57.138 58.200 0.012 0.000 1.034 73 S CB 1.398 64.599 63.200 0.001 0.000 1.015 73 S HN 0.786 nan 8.310 nan 0.000 0.486 74 K N 1.833 122.263 120.400 0.050 0.000 2.095 74 K HA 0.719 5.039 4.320 0.000 0.000 0.252 74 K C -1.326 175.394 176.600 0.200 0.000 0.977 74 K CA -0.776 55.588 56.287 0.129 0.000 0.900 74 K CB 0.880 33.477 32.500 0.161 0.000 1.060 74 K HN 0.563 nan 8.250 nan 0.000 0.449 75 F N 1.442 121.446 119.950 0.091 0.000 2.839 75 F HA 0.298 4.825 4.527 -0.000 0.000 0.344 75 F C -1.518 174.395 175.800 0.188 0.000 1.242 75 F CA -0.976 57.097 58.000 0.120 0.000 1.091 75 F CB 1.087 40.118 39.000 0.051 0.000 1.374 75 F HN 0.297 nan 8.300 nan 0.000 0.553 76 K N 4.687 125.290 120.400 0.339 0.000 2.183 76 K HA 0.768 5.088 4.320 0.000 0.000 0.274 76 K C -0.000 176.403 176.600 -0.327 0.000 1.009 76 K CA -0.666 55.558 56.287 -0.105 0.000 0.888 76 K CB 1.753 34.237 32.500 -0.027 0.000 1.078 76 K HN 0.728 nan 8.250 nan 0.000 0.459 77 A N 2.548 125.005 122.820 -0.604 0.000 2.406 77 A HA 0.083 4.403 4.320 0.000 0.000 0.243 77 A C 0.189 177.747 177.584 -0.044 0.000 1.082 77 A CA 0.062 51.859 52.037 -0.400 0.000 0.786 77 A CB -0.025 18.759 19.000 -0.360 0.000 1.029 77 A HN 0.922 nan 8.150 nan 0.000 0.495 78 K N -1.117 119.323 120.400 0.067 0.000 2.927 78 K HA -0.200 4.120 4.320 0.000 0.000 0.265 78 K C 0.224 176.870 176.600 0.077 0.000 1.037 78 K CA 1.029 57.358 56.287 0.071 0.000 0.783 78 K CB -1.738 30.776 32.500 0.023 0.000 1.211 78 K HN 0.522 nan 8.250 nan 0.000 0.470 79 V N -0.584 119.404 119.914 0.123 0.000 3.330 79 V HA 0.052 4.172 4.120 0.000 0.000 0.309 79 V C 0.491 176.696 176.094 0.186 0.000 1.481 79 V CA -0.259 62.112 62.300 0.117 0.000 1.068 79 V CB 0.672 32.534 31.823 0.064 0.000 0.935 79 V HN 0.308 nan 8.190 nan 0.000 0.453 80 Q N 0.037 119.975 119.800 0.230 0.000 2.478 80 Q HA -0.253 4.087 4.340 0.000 0.000 0.286 80 Q C -0.560 175.583 176.000 0.237 0.000 1.299 80 Q CA 0.811 56.725 55.803 0.185 0.000 0.826 80 Q CB -1.586 27.223 28.738 0.118 0.000 1.199 80 Q HN 0.846 nan 8.270 nan 0.000 0.451 81 Y N 0.023 120.427 120.300 0.174 0.000 2.555 81 Y HA 0.548 5.098 4.550 0.000 0.000 0.326 81 Y C -0.398 175.610 175.900 0.180 0.000 0.984 81 Y CA -0.817 57.370 58.100 0.144 0.000 1.298 81 Y CB 0.672 39.209 38.460 0.129 0.000 1.094 81 Y HN -0.019 nan 8.280 nan 0.000 0.500 82 R N 4.494 124.838 120.500 -0.260 0.000 2.599 82 R HA 0.688 5.028 4.340 0.000 0.000 0.295 82 R C -1.082 175.006 176.300 -0.354 0.000 0.963 82 R CA -0.872 55.060 56.100 -0.280 0.000 0.883 82 R CB 1.425 31.579 30.300 -0.242 0.000 1.171 82 R HN 0.490 nan 8.270 nan 0.000 0.450 83 R N 1.590 121.925 120.500 -0.275 0.000 2.651 83 R HA 0.455 4.795 4.340 0.000 0.000 0.278 83 R C -1.147 175.089 176.300 -0.107 0.000 1.010 83 R CA -0.959 55.015 56.100 -0.210 0.000 0.896 83 R CB 2.418 32.561 30.300 -0.261 0.000 1.211 83 R HN 0.526 nan 8.270 nan 0.000 0.456 84 K N 1.935 122.289 120.400 -0.076 0.000 2.578 84 K HA 0.399 4.719 4.320 0.000 0.000 0.250 84 K C -1.231 175.356 176.600 -0.022 0.000 0.955 84 K CA -0.396 55.865 56.287 -0.042 0.000 0.825 84 K CB 1.545 34.019 32.500 -0.043 0.000 1.151 84 K HN 0.410 nan 8.250 nan 0.000 0.432 85 K N 1.538 121.936 120.400 -0.005 0.000 2.422 85 K HA 0.479 4.799 4.320 0.000 0.000 0.251 85 K C -0.821 175.803 176.600 0.040 0.000 0.933 85 K CA -1.011 55.285 56.287 0.015 0.000 0.798 85 K CB 2.098 34.607 32.500 0.016 0.000 1.238 85 K HN 0.718 nan 8.250 nan 0.000 0.428 86 G N 1.394 110.226 108.800 0.054 0.000 2.343 86 G HA2 0.328 4.288 3.960 0.000 0.000 0.319 86 G HA3 0.328 4.288 3.960 0.000 0.000 0.319 86 G C -1.516 173.460 174.900 0.128 0.000 1.126 86 G CA -0.016 45.124 45.100 0.068 0.000 0.889 86 G HN 0.619 nan 8.290 nan 0.000 0.457 87 H N 1.478 120.553 119.070 0.007 0.000 2.689 87 H HA 0.560 5.116 4.556 0.000 0.000 0.346 87 H C -0.355 174.982 175.328 0.014 0.000 1.037 87 H CA -0.857 55.198 56.048 0.010 0.000 1.234 87 H CB 1.195 30.963 29.762 0.010 0.000 1.572 87 H HN 0.374 nan 8.280 nan 0.000 0.524 88 R N 4.584 124.814 120.500 -0.451 0.000 2.407 88 R HA 0.152 4.492 4.340 0.000 0.000 0.298 88 R C -0.711 175.326 176.300 -0.439 0.000 1.166 88 R CA -0.993 54.912 56.100 -0.325 0.000 1.006 88 R CB 1.490 31.714 30.300 -0.126 0.000 1.145 88 R HN 0.589 nan 8.270 nan 0.000 0.538 89 Q N 3.221 122.746 119.800 -0.458 0.000 2.242 89 Q HA 0.101 4.441 4.340 0.000 0.000 0.284 89 Q C -2.149 173.840 176.000 -0.019 0.000 1.130 89 Q CA -1.165 54.525 55.803 -0.188 0.000 0.940 89 Q CB 0.586 29.311 28.738 -0.022 0.000 1.146 89 Q HN 0.261 nan 8.270 nan 0.000 0.388 90 P HA 0.136 nan 4.420 nan 0.000 0.274 90 P C -1.132 176.283 177.300 0.192 0.000 1.237 90 P CA -0.008 63.148 63.100 0.093 0.000 0.793 90 P CB 0.502 32.194 31.700 -0.013 0.000 0.977 91 Y N -2.420 117.853 120.300 -0.045 0.000 2.840 91 Y HA 0.796 5.346 4.550 0.000 0.000 0.324 91 Y C -1.265 174.651 175.900 0.027 0.000 1.378 91 Y CA -1.250 56.840 58.100 -0.017 0.000 1.077 91 Y CB 0.455 38.912 38.460 -0.005 0.000 1.361 91 Y HN 0.386 nan 8.280 nan 0.000 0.459 92 T N -1.049 113.574 114.554 0.115 0.000 3.170 92 T HA 0.437 4.787 4.350 0.000 0.000 0.315 92 T C -1.168 173.606 174.700 0.124 0.000 0.967 92 T CA -0.714 61.471 62.100 0.141 0.000 1.024 92 T CB 1.091 70.147 68.868 0.313 0.000 1.018 92 T HN 0.765 nan 8.240 nan 0.000 0.449 93 E N 2.563 122.790 120.200 0.045 0.000 2.390 93 E HA 0.557 4.907 4.350 0.000 0.000 0.261 93 E C -0.319 176.304 176.600 0.038 0.000 1.076 93 E CA -0.553 55.908 56.400 0.102 0.000 0.905 93 E CB 0.951 30.698 29.700 0.078 0.000 0.984 93 E HN 0.555 nan 8.360 nan 0.000 0.427 94 L N 1.852 123.088 121.223 0.021 0.000 2.303 94 L HA 0.583 4.923 4.340 0.000 0.000 0.256 94 L C -0.888 175.971 176.870 -0.019 0.000 1.034 94 L CA -1.016 53.820 54.840 -0.006 0.000 0.832 94 L CB 1.576 43.627 42.059 -0.012 0.000 1.403 94 L HN 0.357 nan 8.230 nan 0.000 0.419 95 L N 2.351 123.561 121.223 -0.021 0.000 2.441 95 L HA 0.428 4.768 4.340 0.000 0.000 0.270 95 L C -0.865 175.992 176.870 -0.022 0.000 0.973 95 L CA -0.726 54.100 54.840 -0.023 0.000 0.842 95 L CB 1.918 43.965 42.059 -0.019 0.000 1.239 95 L HN 0.402 nan 8.230 nan 0.000 0.406 96 I N 4.895 125.449 120.570 -0.028 0.000 2.517 96 I HA 0.041 4.211 4.170 0.000 0.000 0.285 96 I C 1.201 177.309 176.117 -0.015 0.000 1.106 96 I CA 0.223 61.510 61.300 -0.022 0.000 1.402 96 I CB 0.784 38.767 38.000 -0.028 0.000 1.399 96 I HN 0.648 nan 8.210 nan 0.000 0.535 97 K N 4.446 124.841 120.400 -0.009 0.000 2.099 97 K HA 0.101 4.421 4.320 0.000 0.000 0.203 97 K C 0.634 177.233 176.600 -0.002 0.000 1.047 97 K CA 0.868 57.152 56.287 -0.006 0.000 0.963 97 K CB 0.608 33.106 32.500 -0.004 0.000 0.759 97 K HN 0.761 nan 8.250 nan 0.000 0.451 98 E N 0.456 120.657 120.200 0.001 0.000 2.401 98 E HA 0.083 4.433 4.350 0.000 0.000 0.283 98 E C -1.487 175.120 176.600 0.011 0.000 1.053 98 E CA -0.440 55.964 56.400 0.007 0.000 0.842 98 E CB 1.106 30.811 29.700 0.008 0.000 1.222 98 E HN -0.018 nan 8.360 nan 0.000 0.429 99 I N 1.157 121.737 120.570 0.018 0.000 2.355 99 I HA 0.576 4.746 4.170 0.000 0.000 0.288 99 I C -0.415 175.720 176.117 0.030 0.000 0.999 99 I CA -0.747 60.568 61.300 0.026 0.000 1.163 99 I CB 0.600 38.620 38.000 0.033 0.000 1.316 99 I HN 0.566 nan 8.210 nan 0.000 0.454 100 R N 4.354 124.870 120.500 0.028 0.000 2.621 100 R HA 0.944 5.284 4.340 0.000 0.000 0.292 100 R C -0.654 175.663 176.300 0.028 0.000 0.969 100 R CA -0.741 55.375 56.100 0.026 0.000 0.887 100 R CB 2.371 32.683 30.300 0.020 0.000 1.180 100 R HN 0.851 nan 8.270 nan 0.000 0.450 101 G N 0.000 108.817 108.800 0.028 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 45.117 45.100 0.029 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925