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 3kni_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 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 F N 1.348 121.304 119.950 0.009 0.000 2.549 2 F HA 0.786 5.313 4.527 0.000 0.000 0.275 2 F C 0.889 176.698 175.800 0.016 0.000 0.990 2 F CA 0.889 58.896 58.000 0.012 0.000 1.274 2 F CB 0.041 39.048 39.000 0.010 0.000 1.064 2 F HN 0.962 nan 8.300 nan 0.000 0.715 3 A N 1.939 124.207 122.820 -0.920 0.000 2.121 3 A HA -0.137 4.183 4.320 0.000 0.000 0.507 3 A C -0.509 176.598 177.584 -0.794 0.000 1.138 3 A CA 0.940 52.502 52.037 -0.792 0.000 1.392 3 A CB -1.830 16.980 19.000 -0.318 0.000 2.469 3 A HN 0.573 nan 8.150 nan 0.000 0.423 4 I N 3.589 123.813 120.570 -0.576 0.000 2.389 4 I HA 0.511 4.681 4.170 0.000 0.000 0.288 4 I C 0.578 176.612 176.117 -0.139 0.000 0.999 4 I CA -0.600 60.535 61.300 -0.275 0.000 1.129 4 I CB 1.558 39.469 38.000 -0.148 0.000 1.288 4 I HN 0.922 nan 8.210 nan 0.000 0.444 5 V N 4.236 124.112 119.914 -0.062 0.000 3.284 5 V HA 0.682 4.802 4.120 0.000 0.000 0.309 5 V C -0.701 175.397 176.094 0.007 0.000 1.190 5 V CA -0.583 61.704 62.300 -0.021 0.000 1.038 5 V CB 2.155 33.980 31.823 0.004 0.000 1.198 5 V HN 0.762 nan 8.190 nan 0.000 0.465 6 K N 0.716 121.129 120.400 0.022 0.000 2.581 6 K HA 0.534 4.854 4.320 0.000 0.000 0.249 6 K C -1.598 175.037 176.600 0.059 0.000 0.966 6 K CA -0.097 56.202 56.287 0.020 0.000 0.811 6 K CB 1.971 34.461 32.500 -0.017 0.000 1.223 6 K HN 1.087 nan 8.250 nan 0.000 0.438 7 T N 0.869 115.492 114.554 0.116 0.000 2.933 7 T HA 0.522 4.872 4.350 0.000 0.000 0.305 7 T C 0.133 174.916 174.700 0.140 0.000 1.092 7 T CA 0.730 62.901 62.100 0.119 0.000 1.008 7 T CB 1.067 70.013 68.868 0.129 0.000 1.102 7 T HN 0.797 nan 8.240 nan 0.000 0.469 8 G N 2.244 111.099 108.800 0.093 0.000 2.249 8 G HA2 0.036 3.996 3.960 0.000 0.000 0.273 8 G HA3 0.036 3.996 3.960 0.000 0.000 0.273 8 G C 1.094 176.036 174.900 0.070 0.000 1.036 8 G CA 0.751 45.904 45.100 0.089 0.000 0.824 8 G HN 2.123 nan 8.290 nan 0.000 0.504 9 G N -1.533 107.291 108.800 0.040 0.000 2.356 9 G HA2 -0.177 3.783 3.960 0.000 0.000 0.296 9 G HA3 -0.177 3.783 3.960 0.000 0.000 0.296 9 G C 0.156 175.043 174.900 -0.021 0.000 1.022 9 G CA 1.609 46.715 45.100 0.009 0.000 0.961 9 G HN 1.129 nan 8.290 nan 0.000 0.510 10 K N -1.215 119.150 120.400 -0.057 0.000 2.499 10 K HA 0.621 4.941 4.320 0.000 0.000 0.277 10 K C -0.555 175.809 176.600 -0.392 0.000 1.025 10 K CA -0.824 55.329 56.287 -0.223 0.000 0.900 10 K CB 1.451 33.835 32.500 -0.193 0.000 1.494 10 K HN 0.266 nan 8.250 nan 0.000 0.442 11 Q N 1.335 120.730 119.800 -0.676 0.000 2.305 11 Q HA 0.424 4.764 4.340 0.000 0.000 0.271 11 Q C -1.666 173.941 176.000 -0.655 0.000 1.046 11 Q CA -0.853 54.642 55.803 -0.513 0.000 0.798 11 Q CB 2.120 30.726 28.738 -0.220 0.000 1.286 11 Q HN 0.424 nan 8.270 nan 0.000 0.435 12 Y N -0.280 120.025 120.300 0.007 0.000 2.386 12 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 12 Y C -0.188 175.715 175.900 0.005 0.000 1.002 12 Y CA -1.079 57.029 58.100 0.014 0.000 1.068 12 Y CB 1.607 40.073 38.460 0.010 0.000 1.203 12 Y HN 0.485 nan 8.280 nan 0.000 0.443 13 R N 3.027 123.633 120.500 0.177 0.000 2.480 13 R HA 0.355 4.695 4.340 0.000 0.000 0.303 13 R C -0.727 175.636 176.300 0.106 0.000 0.985 13 R CA 0.008 56.194 56.100 0.143 0.000 1.051 13 R CB 0.088 30.540 30.300 0.253 0.000 0.935 13 R HN 0.638 nan 8.270 nan 0.000 0.410 14 V N 0.510 120.438 119.914 0.022 0.000 3.113 14 V HA 0.708 4.828 4.120 0.000 0.000 0.316 14 V C -0.294 175.807 176.094 0.012 0.000 1.125 14 V CA -0.888 61.422 62.300 0.016 0.000 1.026 14 V CB 2.071 33.890 31.823 -0.007 0.000 1.080 14 V HN 0.857 nan 8.190 nan 0.000 0.444 15 E N 0.027 120.237 120.200 0.017 0.000 2.447 15 E HA 0.370 4.720 4.350 0.000 0.000 0.279 15 E C -2.452 174.155 176.600 0.012 0.000 1.053 15 E CA -1.624 54.791 56.400 0.025 0.000 0.840 15 E CB 2.327 32.060 29.700 0.055 0.000 1.409 15 E HN 0.452 nan 8.360 nan 0.000 0.461 16 P HA -0.300 nan 4.420 nan 0.000 0.227 16 P C -0.021 177.279 177.300 -0.000 0.000 0.926 16 P CA 2.237 65.341 63.100 0.007 0.000 1.077 16 P CB 0.001 31.707 31.700 0.011 0.000 0.699 17 G N -3.716 105.083 108.800 -0.001 0.000 2.733 17 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 17 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 17 G C -0.772 174.121 174.900 -0.012 0.000 1.452 17 G CA -0.186 44.909 45.100 -0.009 0.000 0.940 17 G HN 0.264 nan 8.290 nan 0.000 0.547 18 L N -0.879 120.331 121.223 -0.022 0.000 1.240 18 L HA 0.469 4.809 4.340 0.000 0.000 0.056 18 L C -0.018 176.824 176.870 -0.047 0.000 1.516 18 L CA 0.628 55.451 54.840 -0.029 0.000 1.123 18 L CB -1.688 40.360 42.059 -0.019 0.000 2.272 18 L HN 1.164 nan 8.230 nan 0.000 0.440 19 K N 1.158 121.526 120.400 -0.052 0.000 6.698 19 K HA -0.076 4.244 4.320 0.000 0.000 0.574 19 K C -0.465 176.066 176.600 -0.115 0.000 2.574 19 K CA 1.346 57.583 56.287 -0.083 0.000 2.016 19 K CB -0.131 32.323 32.500 -0.077 0.000 1.967 19 K HN 0.465 nan 8.250 nan 0.000 0.324 20 L N 2.367 123.489 121.223 -0.168 0.000 2.464 20 L HA 0.621 4.961 4.340 0.000 0.000 0.264 20 L C 0.397 177.129 176.870 -0.231 0.000 1.062 20 L CA -0.458 54.261 54.840 -0.202 0.000 0.935 20 L CB 0.478 42.403 42.059 -0.224 0.000 1.603 20 L HN 0.656 nan 8.230 nan 0.000 0.528 21 R N -0.615 119.731 120.500 -0.256 0.000 2.577 21 R HA 0.504 4.844 4.340 0.000 0.000 0.269 21 R C -0.113 176.089 176.300 -0.162 0.000 1.084 21 R CA -0.099 55.873 56.100 -0.213 0.000 1.163 21 R CB 0.533 30.636 30.300 -0.329 0.000 1.100 21 R HN 0.465 nan 8.270 nan 0.000 0.547 22 V N -2.515 117.381 119.914 -0.030 0.000 3.047 22 V HA 0.335 4.455 4.120 0.000 0.000 0.374 22 V C -0.952 175.198 176.094 0.094 0.000 1.399 22 V CA -0.734 61.562 62.300 -0.007 0.000 1.251 22 V CB -0.477 31.335 31.823 -0.019 0.000 1.228 22 V HN 0.726 nan 8.190 nan 0.000 0.589 23 E N 0.423 120.704 120.200 0.134 0.000 7.681 23 E HA -0.137 4.213 4.350 0.000 0.000 0.461 23 E C -0.459 176.197 176.600 0.092 0.000 0.454 23 E CA 0.256 56.727 56.400 0.118 0.000 0.808 23 E CB -0.045 29.718 29.700 0.104 0.000 0.972 23 E HN 0.611 nan 8.360 nan 0.000 0.263 24 K N 2.711 123.143 120.400 0.053 0.000 2.440 24 K HA -0.019 4.301 4.320 0.000 0.000 0.275 24 K C 0.889 177.481 176.600 -0.013 0.000 1.082 24 K CA 0.578 56.861 56.287 -0.007 0.000 1.135 24 K CB 0.085 32.550 32.500 -0.057 0.000 0.864 24 K HN 0.259 nan 8.250 nan 0.000 0.479 25 L N 1.253 122.463 121.223 -0.022 0.000 2.994 25 L HA 0.250 4.590 4.340 0.000 0.000 0.198 25 L C 0.427 177.251 176.870 -0.077 0.000 1.530 25 L CA -0.457 54.377 54.840 -0.010 0.000 1.565 25 L CB 0.293 42.374 42.059 0.037 0.000 2.470 25 L HN 0.487 nan 8.230 nan 0.000 0.564 26 D N -0.076 120.294 120.400 -0.050 0.000 2.945 26 D HA 0.427 5.067 4.640 0.000 0.000 0.340 26 D C -1.035 175.252 176.300 -0.022 0.000 1.240 26 D CA -0.012 53.944 54.000 -0.072 0.000 0.749 26 D CB 0.731 41.504 40.800 -0.045 0.000 1.217 26 D HN 0.519 nan 8.370 nan 0.000 0.514 27 A N 1.210 124.040 122.820 0.018 0.000 2.318 27 A HA 0.564 4.884 4.320 0.000 0.000 0.317 27 A C 0.349 178.034 177.584 0.169 0.000 1.159 27 A CA -0.652 51.438 52.037 0.088 0.000 0.799 27 A CB 0.908 19.973 19.000 0.107 0.000 1.194 27 A HN 0.263 nan 8.150 nan 0.000 0.479 28 E N 2.961 123.228 120.200 0.112 0.000 2.492 28 E HA -0.005 4.345 4.350 0.000 0.000 0.266 28 E C -1.533 175.145 176.600 0.131 0.000 1.187 28 E CA -0.798 55.678 56.400 0.127 0.000 1.036 28 E CB -0.034 29.705 29.700 0.065 0.000 0.994 28 E HN 0.481 nan 8.360 nan 0.000 0.468 29 P HA -0.221 nan 4.420 nan 0.000 0.219 29 P C 0.789 178.070 177.300 -0.032 0.000 0.910 29 P CA 1.489 64.579 63.100 -0.017 0.000 1.033 29 P CB -0.156 31.541 31.700 -0.006 0.000 0.630 30 G N -1.253 107.536 108.800 -0.019 0.000 3.352 30 G HA2 0.306 4.266 3.960 0.000 0.000 0.236 30 G HA3 0.306 4.266 3.960 0.000 0.000 0.236 30 G C 0.283 175.181 174.900 -0.003 0.000 1.324 30 G CA 0.310 45.399 45.100 -0.017 0.000 1.404 30 G HN 0.521 nan 8.290 nan 0.000 0.542 31 A N -0.376 122.449 122.820 0.009 0.000 2.252 31 A HA 0.800 5.120 4.320 0.000 0.000 0.305 31 A C 0.183 177.776 177.584 0.015 0.000 1.097 31 A CA -0.306 51.742 52.037 0.017 0.000 0.849 31 A CB 1.086 20.105 19.000 0.032 0.000 1.142 31 A HN 0.142 nan 8.150 nan 0.000 0.499 32 T N 1.057 115.620 114.554 0.014 0.000 2.892 32 T HA 0.488 4.839 4.350 0.000 0.000 0.311 32 T C -0.178 174.531 174.700 0.015 0.000 1.033 32 T CA -0.233 61.874 62.100 0.011 0.000 0.991 32 T CB 0.404 69.275 68.868 0.005 0.000 0.981 32 T HN 1.122 nan 8.240 nan 0.000 0.457 33 V N 1.413 121.338 119.914 0.020 0.000 2.973 33 V HA 0.730 4.850 4.120 0.000 0.000 0.314 33 V C -0.097 176.005 176.094 0.014 0.000 1.066 33 V CA -0.815 61.497 62.300 0.020 0.000 1.021 33 V CB 1.822 33.662 31.823 0.029 0.000 1.076 33 V HN 0.842 nan 8.190 nan 0.000 0.462 34 E N 2.553 122.761 120.200 0.012 0.000 2.199 34 E HA 0.443 4.793 4.350 0.000 0.000 0.269 34 E C -1.109 175.497 176.600 0.009 0.000 0.899 34 E CA -0.857 55.548 56.400 0.008 0.000 0.772 34 E CB 1.916 31.619 29.700 0.004 0.000 1.155 34 E HN 0.830 nan 8.360 nan 0.000 0.408 35 L N 6.584 127.811 121.223 0.007 0.000 2.828 35 L HA 0.260 4.600 4.340 0.000 0.000 0.233 35 L C -1.699 175.171 176.870 0.001 0.000 1.250 35 L CA -1.445 53.401 54.840 0.010 0.000 1.125 35 L CB 0.401 42.470 42.059 0.016 0.000 1.432 35 L HN 0.420 nan 8.230 nan 0.000 0.444 36 P HA -0.130 nan 4.420 nan 0.000 0.226 36 P C 0.725 178.020 177.300 -0.008 0.000 1.146 36 P CA 0.616 63.712 63.100 -0.006 0.000 0.773 36 P CB -0.168 31.530 31.700 -0.003 0.000 0.772 37 V N 0.749 120.662 119.914 -0.002 0.000 2.486 37 V HA 0.064 4.184 4.120 0.000 0.000 0.290 37 V C 0.492 176.580 176.094 -0.011 0.000 0.991 37 V CA 0.537 62.836 62.300 -0.002 0.000 1.142 37 V CB -1.287 30.541 31.823 0.009 0.000 0.926 37 V HN 0.069 nan 8.190 nan 0.000 0.472 38 L N 6.384 127.596 121.223 -0.020 0.000 2.847 38 L HA 0.445 4.785 4.340 0.000 0.000 0.261 38 L C -1.734 175.113 176.870 -0.039 0.000 0.926 38 L CA -0.527 54.291 54.840 -0.036 0.000 1.010 38 L CB 1.680 43.713 42.059 -0.042 0.000 1.538 38 L HN 0.491 nan 8.230 nan 0.000 0.465 39 L N 5.780 126.973 121.223 -0.049 0.000 2.365 39 L HA 0.748 5.088 4.340 0.000 0.000 0.273 39 L C -0.159 176.676 176.870 -0.057 0.000 1.000 39 L CA -0.993 53.825 54.840 -0.036 0.000 0.819 39 L CB 1.362 43.410 42.059 -0.018 0.000 1.284 39 L HN 0.644 nan 8.230 nan 0.000 0.418 40 L N 1.109 122.315 121.223 -0.028 0.000 0.584 40 L HA 0.022 4.363 4.340 0.000 0.000 0.356 40 L C 0.034 176.853 176.870 -0.084 0.000 0.987 40 L CA 0.658 55.494 54.840 -0.006 0.000 1.223 40 L CB -1.054 41.037 42.059 0.052 0.000 0.010 40 L HN 1.050 nan 8.230 nan 0.000 0.091 41 G N -0.134 108.684 108.800 0.030 0.000 2.753 41 G HA2 0.555 4.515 3.960 0.000 0.000 0.297 41 G HA3 0.555 4.515 3.960 0.000 0.000 0.297 41 G C 0.714 175.779 174.900 0.275 0.000 1.430 41 G CA 0.154 45.266 45.100 0.020 0.000 1.040 41 G HN 1.187 nan 8.290 nan 0.000 0.530 42 G N 0.190 109.204 108.800 0.357 0.000 2.568 42 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 42 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 42 G C 0.538 175.568 174.900 0.216 0.000 1.104 42 G CA 0.775 46.168 45.100 0.489 0.000 0.738 42 G HN 0.451 nan 8.290 nan 0.000 0.574 43 E N 0.409 120.698 120.200 0.148 0.000 3.351 43 E HA 0.255 4.605 4.350 0.000 0.000 0.220 43 E C -0.017 176.629 176.600 0.077 0.000 1.150 43 E CA -0.544 55.906 56.400 0.084 0.000 1.359 43 E CB -0.108 29.626 29.700 0.057 0.000 1.365 43 E HN 0.435 nan 8.360 nan 0.000 0.434 44 K N -0.633 119.825 120.400 0.097 0.000 3.730 44 K HA -0.207 4.113 4.320 0.000 0.000 0.276 44 K C 0.630 177.272 176.600 0.070 0.000 0.904 44 K CA 0.872 57.207 56.287 0.081 0.000 0.741 44 K CB -1.904 30.623 32.500 0.045 0.000 1.542 44 K HN 0.169 nan 8.250 nan 0.000 0.446 45 T N -0.706 113.898 114.554 0.082 0.000 2.985 45 T HA 0.013 4.363 4.350 0.000 0.000 0.266 45 T C 1.482 176.207 174.700 0.042 0.000 1.076 45 T CA 0.413 62.542 62.100 0.048 0.000 1.135 45 T CB 0.057 68.944 68.868 0.032 0.000 0.890 45 T HN 0.464 nan 8.240 nan 0.000 0.480 46 V N 1.440 121.391 119.914 0.060 0.000 3.715 46 V HA -0.240 3.880 4.120 0.000 0.000 0.483 46 V C -0.524 175.587 176.094 0.030 0.000 1.513 46 V CA 1.278 63.608 62.300 0.050 0.000 2.204 46 V CB -0.269 31.578 31.823 0.039 0.000 2.201 46 V HN 0.758 nan 8.190 nan 0.000 0.510 47 V N -1.278 118.650 119.914 0.023 0.000 2.568 47 V HA 0.744 4.864 4.120 0.000 0.000 0.276 47 V C 0.984 177.084 176.094 0.010 0.000 1.002 47 V CA 0.404 62.711 62.300 0.013 0.000 0.879 47 V CB 0.404 32.232 31.823 0.009 0.000 1.040 47 V HN 1.998 nan 8.190 nan 0.000 0.457 48 G N 4.168 112.973 108.800 0.009 0.000 2.661 48 G HA2 -0.145 3.815 3.960 0.000 0.000 0.224 48 G HA3 -0.145 3.815 3.960 0.000 0.000 0.224 48 G C 0.609 175.512 174.900 0.006 0.000 1.114 48 G CA 2.121 47.226 45.100 0.007 0.000 0.751 48 G HN 0.907 nan 8.290 nan 0.000 0.609 49 T N -1.435 113.122 114.554 0.004 0.000 2.565 49 T HA 0.455 4.805 4.350 0.000 0.000 0.253 49 T C -2.228 172.473 174.700 0.002 0.000 0.868 49 T CA -0.584 61.518 62.100 0.003 0.000 1.213 49 T CB 1.027 69.896 68.868 0.002 0.000 1.518 49 T HN -0.130 nan 8.240 nan 0.000 0.474 50 P HA 0.193 nan 4.420 nan 0.000 0.200 50 P C -0.228 177.070 177.300 -0.004 0.000 1.072 50 P CA -0.127 62.971 63.100 -0.002 0.000 0.721 50 P CB -0.310 31.387 31.700 -0.004 0.000 0.730 51 V N 2.209 122.119 119.914 -0.007 0.000 2.725 51 V HA -0.090 4.030 4.120 0.000 0.000 0.283 51 V C 0.885 176.975 176.094 -0.007 0.000 0.977 51 V CA 0.314 62.608 62.300 -0.009 0.000 1.184 51 V CB -1.377 30.442 31.823 -0.008 0.000 0.863 51 V HN 0.128 nan 8.190 nan 0.000 0.459 52 V N 5.546 125.454 119.914 -0.009 0.000 2.506 52 V HA 0.014 4.134 4.120 0.000 0.000 0.296 52 V C 1.553 177.643 176.094 -0.006 0.000 1.004 52 V CA 0.317 62.614 62.300 -0.006 0.000 1.150 52 V CB 0.230 32.048 31.823 -0.008 0.000 0.911 52 V HN 0.970 nan 8.190 nan 0.000 0.476 53 E N 4.582 124.780 120.200 -0.004 0.000 2.103 53 E HA -0.297 4.053 4.350 0.000 0.000 0.229 53 E C 1.867 178.464 176.600 -0.004 0.000 1.061 53 E CA 2.207 58.605 56.400 -0.003 0.000 0.916 53 E CB -0.610 29.089 29.700 -0.001 0.000 0.806 53 E HN 0.989 nan 8.360 nan 0.000 0.489 54 G N 1.427 110.225 108.800 -0.004 0.000 2.404 54 G HA2 -0.059 3.901 3.960 0.000 0.000 0.215 54 G HA3 -0.059 3.901 3.960 0.000 0.000 0.215 54 G C 0.641 175.536 174.900 -0.008 0.000 1.174 54 G CA 0.751 45.848 45.100 -0.005 0.000 0.780 54 G HN 0.520 nan 8.290 nan 0.000 0.537 55 A N -0.015 122.798 122.820 -0.011 0.000 2.630 55 A HA 0.362 4.682 4.320 0.000 0.000 0.231 55 A C 0.746 178.320 177.584 -0.017 0.000 1.023 55 A CA 1.249 53.275 52.037 -0.018 0.000 0.773 55 A CB -0.301 18.684 19.000 -0.026 0.000 0.923 55 A HN 1.638 nan 8.150 nan 0.000 0.497 56 S N 0.732 116.420 115.700 -0.020 0.000 2.566 56 S HA 0.515 4.986 4.470 0.000 0.000 0.273 56 S C -1.013 173.575 174.600 -0.021 0.000 1.157 56 S CA -0.351 57.840 58.200 -0.016 0.000 0.938 56 S CB 1.358 64.552 63.200 -0.010 0.000 1.087 56 S HN 1.832 nan 8.310 nan 0.000 0.474 57 V N 4.036 123.938 119.914 -0.020 0.000 2.334 57 V HA 0.523 4.643 4.120 0.000 0.000 0.281 57 V C -0.514 175.574 176.094 -0.011 0.000 1.016 57 V CA -0.500 61.787 62.300 -0.022 0.000 0.832 57 V CB 1.199 33.005 31.823 -0.029 0.000 0.999 57 V HN 0.919 nan 8.190 nan 0.000 0.439 58 V N 6.890 126.798 119.914 -0.010 0.000 2.508 58 V HA 0.659 4.779 4.120 0.000 0.000 0.281 58 V C 0.625 176.716 176.094 -0.005 0.000 1.041 58 V CA 0.297 62.594 62.300 -0.005 0.000 1.016 58 V CB 1.009 32.829 31.823 -0.005 0.000 0.984 58 V HN 1.020 nan 8.190 nan 0.000 0.478 59 A N 4.119 126.939 122.820 -0.001 0.000 2.356 59 A HA 0.736 5.056 4.320 0.000 0.000 0.310 59 A C -0.487 177.097 177.584 0.000 0.000 1.075 59 A CA -0.687 51.349 52.037 -0.002 0.000 0.746 59 A CB 1.369 20.370 19.000 0.002 0.000 1.221 59 A HN 0.839 nan 8.150 nan 0.000 0.443 60 E N 2.096 122.293 120.200 -0.006 0.000 2.035 60 E HA 0.386 4.736 4.350 0.000 0.000 0.271 60 E C -0.650 175.943 176.600 -0.012 0.000 0.953 60 E CA -0.357 56.039 56.400 -0.007 0.000 0.777 60 E CB 1.212 30.906 29.700 -0.011 0.000 1.104 60 E HN 0.632 nan 8.360 nan 0.000 0.408 61 V N 6.938 126.850 119.914 -0.004 0.000 2.529 61 V HA -0.020 4.100 4.120 0.000 0.000 0.292 61 V C 0.706 176.768 176.094 -0.054 0.000 1.028 61 V CA -0.164 62.128 62.300 -0.014 0.000 1.074 61 V CB 0.239 32.079 31.823 0.029 0.000 0.958 61 V HN 0.776 nan 8.190 nan 0.000 0.481 62 L N 6.687 127.864 121.223 -0.076 0.000 2.062 62 L HA 0.483 4.823 4.340 0.000 0.000 0.202 62 L C 1.162 177.936 176.870 -0.160 0.000 1.079 62 L CA 1.729 56.515 54.840 -0.091 0.000 0.755 62 L CB -2.052 39.963 42.059 -0.073 0.000 0.913 62 L HN 0.857 nan 8.230 nan 0.000 0.445 63 G N -1.772 106.889 108.800 -0.232 0.000 2.506 63 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 63 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 63 G C -1.584 173.083 174.900 -0.388 0.000 1.425 63 G CA -0.673 44.173 45.100 -0.423 0.000 0.788 63 G HN 0.275 nan 8.290 nan 0.000 0.490 64 H N -0.653 118.472 119.070 0.093 0.000 2.524 64 H HA 0.779 5.335 4.556 0.000 0.000 0.353 64 H C 0.252 175.619 175.328 0.064 0.000 1.136 64 H CA -0.267 55.857 56.048 0.126 0.000 1.193 64 H CB 1.962 31.754 29.762 0.049 0.000 1.558 64 H HN 0.911 nan 8.280 nan 0.000 0.515 65 G N 0.856 109.697 108.800 0.068 0.000 3.222 65 G HA2 0.516 4.476 3.960 0.000 0.000 0.263 65 G HA3 0.516 4.476 3.960 0.000 0.000 0.263 65 G C -0.934 173.467 174.900 -0.831 0.000 1.312 65 G CA -1.013 43.942 45.100 -0.241 0.000 0.934 65 G HN 0.407 nan 8.290 nan 0.000 0.577 66 R N -0.389 119.763 120.500 -0.581 0.000 2.360 66 R HA 0.516 4.856 4.340 0.000 0.000 0.318 66 R C 0.653 176.785 176.300 -0.279 0.000 0.950 66 R CA -0.181 55.656 56.100 -0.438 0.000 0.837 66 R CB 1.454 31.643 30.300 -0.185 0.000 1.165 66 R HN 0.753 nan 8.270 nan 0.000 0.458 67 G N 2.364 111.043 108.800 -0.201 0.000 2.720 67 G HA2 -0.067 3.893 3.960 0.000 0.000 0.237 67 G HA3 -0.067 3.893 3.960 0.000 0.000 0.237 67 G C -0.194 174.780 174.900 0.123 0.000 1.239 67 G CA -0.255 44.963 45.100 0.196 0.000 0.847 67 G HN 0.370 nan 8.290 nan 0.000 0.593 68 K N -0.409 120.076 120.400 0.141 0.000 2.344 68 K HA 0.093 4.413 4.320 0.000 0.000 0.260 68 K C 0.682 177.330 176.600 0.081 0.000 0.988 68 K CA -0.013 56.328 56.287 0.090 0.000 0.909 68 K CB 0.421 32.966 32.500 0.076 0.000 0.968 68 K HN 0.490 nan 8.250 nan 0.000 0.505 69 K N 2.717 123.154 120.400 0.062 0.000 2.339 69 K HA 0.212 4.532 4.320 0.000 0.000 0.286 69 K C -0.590 176.050 176.600 0.066 0.000 1.050 69 K CA 0.121 56.447 56.287 0.066 0.000 0.956 69 K CB 0.187 32.714 32.500 0.045 0.000 0.990 69 K HN 0.463 nan 8.250 nan 0.000 0.475 70 I N 4.832 125.454 120.570 0.088 0.000 2.577 70 I HA 0.275 4.445 4.170 0.000 0.000 0.305 70 I C -0.321 175.832 176.117 0.059 0.000 0.986 70 I CA -1.130 60.201 61.300 0.052 0.000 1.189 70 I CB 1.409 39.416 38.000 0.011 0.000 1.355 70 I HN 0.472 nan 8.210 nan 0.000 0.476 71 L N 5.873 127.116 121.223 0.034 0.000 2.318 71 L HA 0.372 4.712 4.340 0.000 0.000 0.277 71 L C -0.478 176.406 176.870 0.024 0.000 1.008 71 L CA -0.835 54.026 54.840 0.034 0.000 0.846 71 L CB 1.634 43.706 42.059 0.021 0.000 1.220 71 L HN 0.375 nan 8.230 nan 0.000 0.423 72 V N 1.431 121.365 119.914 0.033 0.000 2.465 72 V HA 0.748 4.868 4.120 0.000 0.000 0.279 72 V C 0.201 176.311 176.094 0.027 0.000 1.045 72 V CA -0.268 62.045 62.300 0.023 0.000 0.938 72 V CB 1.283 33.118 31.823 0.021 0.000 0.986 72 V HN 0.775 nan 8.190 nan 0.000 0.467 73 S N 3.619 119.334 115.700 0.027 0.000 2.548 73 S HA 0.789 5.259 4.470 0.000 0.000 0.286 73 S C -0.920 173.710 174.600 0.051 0.000 1.098 73 S CA -1.053 57.163 58.200 0.026 0.000 0.930 73 S CB 2.050 65.262 63.200 0.020 0.000 1.070 73 S HN 0.867 nan 8.310 nan 0.000 0.480 74 K N 1.133 121.557 120.400 0.040 0.000 2.427 74 K HA 0.630 4.950 4.320 0.000 0.000 0.252 74 K C -1.946 174.712 176.600 0.097 0.000 0.931 74 K CA -0.503 55.843 56.287 0.098 0.000 0.793 74 K CB 2.134 34.714 32.500 0.132 0.000 1.211 74 K HN 0.639 nan 8.250 nan 0.000 0.426 75 F N 2.100 122.080 119.950 0.050 0.000 2.573 75 F HA 0.411 4.938 4.527 0.000 0.000 0.316 75 F C -1.469 174.433 175.800 0.170 0.000 1.148 75 F CA -0.558 57.472 58.000 0.051 0.000 0.940 75 F CB 1.542 40.547 39.000 0.008 0.000 1.214 75 F HN 0.262 nan 8.300 nan 0.000 0.448 76 K N 4.994 125.137 120.400 -0.428 0.000 2.323 76 K HA 0.762 5.082 4.320 0.000 0.000 0.259 76 K C -0.533 175.684 176.600 -0.638 0.000 0.947 76 K CA -0.958 55.169 56.287 -0.266 0.000 0.819 76 K CB 1.946 34.422 32.500 -0.038 0.000 1.109 76 K HN 0.733 nan 8.250 nan 0.000 0.429 77 A N 2.396 125.041 122.820 -0.291 0.000 2.406 77 A HA 0.131 4.451 4.320 0.000 0.000 0.243 77 A C -0.156 177.379 177.584 -0.082 0.000 1.082 77 A CA 0.003 51.976 52.037 -0.106 0.000 0.786 77 A CB -0.071 19.019 19.000 0.150 0.000 1.029 77 A HN 0.891 nan 8.150 nan 0.000 0.495 78 K N -0.917 119.476 120.400 -0.012 0.000 3.356 78 K HA -0.140 4.180 4.320 0.000 0.000 0.270 78 K C 0.005 176.584 176.600 -0.034 0.000 0.901 78 K CA 0.807 57.091 56.287 -0.005 0.000 0.688 78 K CB -1.208 31.299 32.500 0.012 0.000 1.460 78 K HN 0.700 nan 8.250 nan 0.000 0.458 79 V N -0.387 119.489 119.914 -0.063 0.000 3.968 79 V HA -0.053 4.067 4.120 0.000 0.000 0.298 79 V C -0.534 175.539 176.094 -0.035 0.000 1.699 79 V CA 0.080 62.350 62.300 -0.050 0.000 1.282 79 V CB 0.461 32.245 31.823 -0.065 0.000 0.994 79 V HN 0.497 nan 8.190 nan 0.000 0.402 80 Q N 0.227 119.990 119.800 -0.062 0.000 2.463 80 Q HA -0.241 4.099 4.340 0.000 0.000 0.299 80 Q C -0.558 175.437 176.000 -0.009 0.000 1.353 80 Q CA 1.216 56.996 55.803 -0.039 0.000 0.828 80 Q CB -1.875 26.862 28.738 -0.002 0.000 1.157 80 Q HN 0.884 nan 8.270 nan 0.000 0.436 81 Y N 0.063 120.234 120.300 -0.216 0.000 2.478 81 Y HA 0.566 5.116 4.550 0.000 0.000 0.329 81 Y C -0.214 175.588 175.900 -0.162 0.000 0.967 81 Y CA -0.940 57.061 58.100 -0.165 0.000 1.255 81 Y CB 0.702 39.060 38.460 -0.170 0.000 1.103 81 Y HN 0.010 nan 8.280 nan 0.000 0.497 82 R N 4.826 125.013 120.500 -0.522 0.000 2.575 82 R HA 0.589 4.929 4.340 0.000 0.000 0.293 82 R C -1.340 174.690 176.300 -0.451 0.000 0.983 82 R CA -0.796 55.045 56.100 -0.431 0.000 0.887 82 R CB 1.677 31.926 30.300 -0.084 0.000 1.184 82 R HN 0.646 nan 8.270 nan 0.000 0.445 83 R N 2.273 122.528 120.500 -0.407 0.000 2.515 83 R HA 0.341 4.681 4.340 0.000 0.000 0.291 83 R C -1.053 175.187 176.300 -0.102 0.000 1.046 83 R CA -0.905 55.053 56.100 -0.236 0.000 0.914 83 R CB 2.630 32.777 30.300 -0.254 0.000 1.191 83 R HN 0.412 nan 8.270 nan 0.000 0.435 84 K N 2.601 122.969 120.400 -0.054 0.000 2.182 84 K HA 0.350 4.670 4.320 0.000 0.000 0.262 84 K C -1.021 175.579 176.600 -0.000 0.000 0.957 84 K CA -0.585 55.692 56.287 -0.017 0.000 0.842 84 K CB 1.483 33.975 32.500 -0.012 0.000 1.099 84 K HN 0.534 nan 8.250 nan 0.000 0.438 85 K N 2.839 123.249 120.400 0.017 0.000 2.581 85 K HA 0.346 4.666 4.320 0.000 0.000 0.249 85 K C -0.914 175.717 176.600 0.051 0.000 0.966 85 K CA -0.769 55.538 56.287 0.033 0.000 0.811 85 K CB 1.652 34.179 32.500 0.046 0.000 1.223 85 K HN 0.775 nan 8.250 nan 0.000 0.438 86 G N 2.525 111.352 108.800 0.044 0.000 2.444 86 G HA2 0.288 4.248 3.960 0.000 0.000 0.268 86 G HA3 0.288 4.248 3.960 0.000 0.000 0.268 86 G C -1.318 173.638 174.900 0.095 0.000 1.203 86 G CA -0.163 44.970 45.100 0.056 0.000 0.835 86 G HN 0.769 nan 8.290 nan 0.000 0.543 87 H N 0.267 119.338 119.070 0.002 0.000 2.947 87 H HA 0.590 5.146 4.556 0.000 0.000 0.354 87 H C -0.497 174.831 175.328 -0.000 0.000 1.085 87 H CA -1.038 55.010 56.048 0.001 0.000 1.253 87 H CB 1.203 30.969 29.762 0.007 0.000 1.757 87 H HN 0.594 nan 8.280 nan 0.000 0.523 88 R N 4.317 124.799 120.500 -0.029 0.000 2.575 88 R HA 0.256 4.596 4.340 0.000 0.000 0.292 88 R C -1.133 175.136 176.300 -0.052 0.000 1.246 88 R CA -1.118 55.026 56.100 0.074 0.000 0.973 88 R CB 1.419 31.718 30.300 -0.001 0.000 1.187 88 R HN 0.373 nan 8.270 nan 0.000 0.478 89 Q N 4.226 124.119 119.800 0.154 0.000 2.289 89 Q HA 0.158 4.498 4.340 0.000 0.000 0.273 89 Q C -1.934 174.034 176.000 -0.052 0.000 1.029 89 Q CA -1.334 54.538 55.803 0.114 0.000 0.896 89 Q CB 1.215 30.109 28.738 0.260 0.000 1.182 89 Q HN 0.465 nan 8.270 nan 0.000 0.385 90 P HA 0.109 nan 4.420 nan 0.000 0.275 90 P C -1.111 176.108 177.300 -0.134 0.000 1.228 90 P CA 0.087 63.042 63.100 -0.242 0.000 0.786 90 P CB 0.550 32.154 31.700 -0.159 0.000 0.927 91 Y N -1.268 119.064 120.300 0.052 0.000 3.175 91 Y HA 0.856 5.406 4.550 0.000 0.000 0.294 91 Y C -0.449 175.510 175.900 0.098 0.000 1.750 91 Y CA -1.313 56.819 58.100 0.054 0.000 1.054 91 Y CB -0.126 38.354 38.460 0.034 0.000 1.465 91 Y HN 0.534 nan 8.280 nan 0.000 0.535 92 T N -1.657 113.232 114.554 0.559 0.000 4.128 92 T HA 0.282 4.632 4.350 0.000 0.000 0.376 92 T C -1.419 173.369 174.700 0.147 0.000 1.109 92 T CA -0.753 61.588 62.100 0.401 0.000 1.087 92 T CB 0.757 69.893 68.868 0.447 0.000 1.190 92 T HN 0.753 nan 8.240 nan 0.000 0.473 93 E N 2.372 122.586 120.200 0.023 0.000 2.392 93 E HA 0.608 4.958 4.350 0.000 0.000 0.259 93 E C -0.190 176.382 176.600 -0.047 0.000 1.108 93 E CA -0.562 55.783 56.400 -0.091 0.000 0.916 93 E CB 0.828 30.447 29.700 -0.136 0.000 0.989 93 E HN 0.559 nan 8.360 nan 0.000 0.432 94 L N 1.707 122.893 121.223 -0.062 0.000 2.283 94 L HA 0.557 4.897 4.340 0.000 0.000 0.259 94 L C -0.810 176.031 176.870 -0.048 0.000 1.027 94 L CA -1.043 53.773 54.840 -0.040 0.000 0.828 94 L CB 1.422 43.462 42.059 -0.030 0.000 1.380 94 L HN 0.345 nan 8.230 nan 0.000 0.425 95 L N 2.564 123.766 121.223 -0.034 0.000 2.406 95 L HA 0.437 4.778 4.340 0.000 0.000 0.270 95 L C -0.836 176.021 176.870 -0.023 0.000 0.982 95 L CA -0.692 54.129 54.840 -0.032 0.000 0.843 95 L CB 1.639 43.681 42.059 -0.029 0.000 1.225 95 L HN 0.429 nan 8.230 nan 0.000 0.412 96 I N 5.276 125.831 120.570 -0.023 0.000 2.598 96 I HA 0.064 4.234 4.170 0.000 0.000 0.284 96 I C 0.961 177.070 176.117 -0.013 0.000 1.140 96 I CA 0.313 61.603 61.300 -0.017 0.000 1.420 96 I CB 0.770 38.761 38.000 -0.016 0.000 1.387 96 I HN 0.654 nan 8.210 nan 0.000 0.553 97 K N 6.038 126.431 120.400 -0.011 0.000 3.257 97 K HA 0.219 4.539 4.320 0.000 0.000 0.185 97 K C 0.582 177.177 176.600 -0.007 0.000 1.120 97 K CA 0.173 56.455 56.287 -0.008 0.000 1.419 97 K CB -0.052 32.444 32.500 -0.007 0.000 1.952 97 K HN 0.708 nan 8.250 nan 0.000 0.477 98 E N 1.016 121.211 120.200 -0.007 0.000 2.664 98 E HA 0.443 4.793 4.350 0.000 0.000 0.245 98 E C 0.004 176.597 176.600 -0.012 0.000 1.016 98 E CA -0.741 55.654 56.400 -0.007 0.000 0.963 98 E CB 0.939 30.636 29.700 -0.005 0.000 1.360 98 E HN 0.216 nan 8.360 nan 0.000 0.472 99 I N -1.260 119.303 120.570 -0.012 0.000 2.769 99 I HA 0.310 4.480 4.170 0.000 0.000 0.272 99 I C -0.770 175.337 176.117 -0.015 0.000 1.408 99 I CA -0.887 60.401 61.300 -0.020 0.000 0.925 99 I CB 0.116 38.096 38.000 -0.033 0.000 1.407 99 I HN 0.524 nan 8.210 nan 0.000 0.550 100 R N 2.399 122.892 120.500 -0.011 0.000 2.594 100 R HA 0.793 5.133 4.340 0.000 0.000 0.272 100 R C 0.302 176.596 176.300 -0.010 0.000 1.074 100 R CA -0.290 55.805 56.100 -0.008 0.000 1.105 100 R CB 1.011 31.308 30.300 -0.005 0.000 1.008 100 R HN 0.686 nan 8.270 nan 0.000 0.472 101 G N 0.000 108.796 108.800 -0.007 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 45.096 45.100 -0.007 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925