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 1i5l_1_K DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.295 177.300 -0.008 0.000 0.000 3 P CA 0.000 63.095 63.100 -0.008 0.000 0.000 3 P CB 0.000 31.696 31.700 -0.006 0.000 0.000 4 R N 1.612 122.105 120.500 -0.011 0.000 2.605 4 R HA 0.260 4.600 4.340 -0.000 0.000 0.291 4 R C -2.598 173.688 176.300 -0.024 0.000 1.226 4 R CA -1.258 54.835 56.100 -0.012 0.000 0.981 4 R CB 1.896 32.193 30.300 -0.006 0.000 1.215 4 R HN -0.025 nan 8.270 nan 0.000 0.428 5 P HA -0.136 nan 4.420 nan 0.000 0.216 5 P C 1.290 178.543 177.300 -0.079 0.000 1.154 5 P CA 1.126 64.200 63.100 -0.043 0.000 0.865 5 P CB 0.338 32.020 31.700 -0.029 0.000 0.789 6 L N -1.010 120.170 121.223 -0.071 0.000 2.362 6 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 6 L C 1.642 178.434 176.870 -0.130 0.000 1.134 6 L CA 1.165 55.933 54.840 -0.121 0.000 0.807 6 L CB -0.604 41.449 42.059 -0.009 0.000 0.927 6 L HN 0.016 nan 8.230 nan 0.000 0.447 7 D N -0.793 119.570 120.400 -0.062 0.000 2.249 7 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 7 D C 2.273 178.537 176.300 -0.060 0.000 0.962 7 D CA 0.826 54.806 54.000 -0.034 0.000 0.860 7 D CB 0.285 41.079 40.800 -0.011 0.000 0.955 7 D HN 0.123 nan 8.370 nan 0.000 0.505 8 V N 1.233 121.100 119.914 -0.079 0.000 2.453 8 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 8 V C 2.632 178.661 176.094 -0.109 0.000 1.048 8 V CA 0.887 63.143 62.300 -0.073 0.000 1.049 8 V CB -0.339 31.447 31.823 -0.061 0.000 0.672 8 V HN 0.171 nan 8.190 nan 0.000 0.457 9 L N 0.376 121.476 121.223 -0.204 0.000 2.012 9 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 9 L C 2.605 179.333 176.870 -0.237 0.000 1.073 9 L CA 1.872 56.531 54.840 -0.301 0.000 0.748 9 L CB -0.798 40.883 42.059 -0.631 0.000 0.891 9 L HN 0.405 nan 8.230 nan 0.000 0.431 10 N N 0.977 119.549 118.700 -0.213 0.000 2.104 10 N HA -0.252 4.488 4.740 -0.000 0.000 0.190 10 N C 1.887 177.418 175.510 0.035 0.000 1.024 10 N CA 1.387 54.461 53.050 0.039 0.000 0.853 10 N CB -0.120 38.443 38.487 0.126 0.000 1.008 10 N HN 0.210 nan 8.380 nan 0.000 0.424 11 R N -0.145 120.352 120.500 -0.004 0.000 2.357 11 R HA 0.099 4.439 4.340 -0.000 0.000 0.202 11 R C 0.510 176.812 176.300 0.004 0.000 1.047 11 R CA 0.708 56.810 56.100 0.004 0.000 1.034 11 R CB 0.092 30.388 30.300 -0.007 0.000 0.875 11 R HN 0.067 nan 8.270 nan 0.000 0.473 12 S N -0.306 115.394 115.700 0.001 0.000 2.603 12 S HA 0.224 4.694 4.470 -0.000 0.000 0.232 12 S C 0.133 174.750 174.600 0.029 0.000 1.016 12 S CA -0.548 57.657 58.200 0.008 0.000 0.976 12 S CB 0.445 63.641 63.200 -0.008 0.000 0.921 12 S HN 0.160 nan 8.310 nan 0.000 0.516 13 L N 2.202 123.456 121.223 0.052 0.000 2.499 13 L HA 0.082 4.422 4.340 -0.000 0.000 0.281 13 L C 0.836 177.736 176.870 0.049 0.000 1.234 13 L CA 0.429 55.312 54.840 0.073 0.000 0.839 13 L CB 0.182 42.300 42.059 0.098 0.000 1.104 13 L HN 0.268 nan 8.230 nan 0.000 0.500 14 K N -0.782 119.645 120.400 0.046 0.000 3.349 14 K HA -0.200 4.120 4.320 -0.000 0.000 0.310 14 K C -0.088 176.530 176.600 0.030 0.000 1.267 14 K CA 0.929 57.236 56.287 0.034 0.000 0.920 14 K CB -1.499 31.018 32.500 0.029 0.000 1.240 14 K HN 0.770 nan 8.250 nan 0.000 0.453 15 S N -0.103 115.616 115.700 0.032 0.000 2.600 15 S HA 0.677 5.147 4.470 -0.000 0.000 0.300 15 S C -2.817 171.802 174.600 0.032 0.000 1.087 15 S CA -1.643 56.573 58.200 0.028 0.000 0.965 15 S CB 2.645 65.859 63.200 0.024 0.000 1.089 15 S HN -0.091 nan 8.310 nan 0.000 0.496 16 P HA 0.338 nan 4.420 nan 0.000 0.276 16 P C -0.246 177.080 177.300 0.043 0.000 1.230 16 P CA -0.237 62.886 63.100 0.038 0.000 0.776 16 P CB 1.018 32.739 31.700 0.035 0.000 0.888 17 V N 1.181 121.127 119.914 0.053 0.000 3.156 17 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 17 V C -0.645 175.498 176.094 0.082 0.000 1.234 17 V CA -1.209 61.129 62.300 0.063 0.000 1.065 17 V CB 2.102 33.959 31.823 0.057 0.000 1.088 17 V HN 0.319 nan 8.190 nan 0.000 0.451 18 I N 1.043 121.675 120.570 0.104 0.000 2.468 18 I HA 0.562 4.732 4.170 -0.000 0.000 0.285 18 I C -1.073 175.112 176.117 0.113 0.000 1.039 18 I CA -0.739 60.633 61.300 0.120 0.000 1.074 18 I CB 2.029 40.121 38.000 0.154 0.000 1.228 18 I HN 0.461 nan 8.210 nan 0.000 0.436 19 V N 6.161 126.120 119.914 0.075 0.000 2.513 19 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 19 V C -0.062 175.977 176.094 -0.091 0.000 1.035 19 V CA -0.724 61.575 62.300 -0.001 0.000 0.889 19 V CB 1.932 33.766 31.823 0.019 0.000 0.988 19 V HN 0.743 nan 8.190 nan 0.000 0.440 20 R N 4.690 124.990 120.500 -0.334 0.000 2.494 20 R HA 0.765 5.104 4.340 -0.000 0.000 0.305 20 R C -1.486 174.662 176.300 -0.253 0.000 0.959 20 R CA -0.578 55.281 56.100 -0.403 0.000 0.864 20 R CB 1.205 30.945 30.300 -0.933 0.000 1.159 20 R HN 0.730 nan 8.270 nan 0.000 0.446 21 L N 2.801 123.957 121.223 -0.112 0.000 2.334 21 L HA 0.516 4.855 4.340 -0.000 0.000 0.270 21 L C 0.204 177.042 176.870 -0.053 0.000 1.018 21 L CA -1.306 53.503 54.840 -0.053 0.000 0.811 21 L CB 1.389 43.465 42.059 0.028 0.000 1.271 21 L HN 0.541 nan 8.230 nan 0.000 0.443 22 K N 0.879 121.260 120.400 -0.033 0.000 2.527 22 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 22 K C 0.833 177.425 176.600 -0.013 0.000 0.981 22 K CA 1.076 57.351 56.287 -0.020 0.000 1.009 22 K CB 0.387 32.882 32.500 -0.009 0.000 0.895 22 K HN 0.922 nan 8.250 nan 0.000 0.493 23 G N 1.112 109.905 108.800 -0.011 0.000 4.024 23 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 23 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 23 G C 0.644 175.536 174.900 -0.013 0.000 1.608 23 G CA 0.321 45.416 45.100 -0.008 0.000 1.221 23 G HN 0.944 nan 8.290 nan 0.000 0.623 24 G N -0.929 107.859 108.800 -0.021 0.000 4.111 24 G HA2 0.219 4.179 3.960 -0.000 0.000 0.216 24 G HA3 0.219 4.179 3.960 -0.000 0.000 0.216 24 G C 0.365 175.242 174.900 -0.038 0.000 0.822 24 G CA 0.578 45.662 45.100 -0.026 0.000 0.845 24 G HN 0.613 nan 8.290 nan 0.000 0.533 25 R N 1.396 121.875 120.500 -0.035 0.000 2.641 25 R HA 0.572 4.912 4.340 -0.000 0.000 0.269 25 R C -0.280 175.992 176.300 -0.046 0.000 1.074 25 R CA 0.311 56.380 56.100 -0.053 0.000 1.133 25 R CB 0.417 30.692 30.300 -0.041 0.000 1.029 25 R HN 0.496 nan 8.270 nan 0.000 0.488 26 E N 1.155 121.306 120.200 -0.082 0.000 2.331 26 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 26 E C -1.006 175.557 176.600 -0.061 0.000 0.895 26 E CA -0.568 55.813 56.400 -0.032 0.000 0.753 26 E CB 1.785 31.457 29.700 -0.047 0.000 1.216 26 E HN 0.213 nan 8.360 nan 0.000 0.434 27 F N 0.883 120.806 119.950 -0.045 0.000 2.483 27 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 27 F C 0.332 176.126 175.800 -0.009 0.000 1.064 27 F CA -0.623 57.364 58.000 -0.022 0.000 0.986 27 F CB 1.640 40.629 39.000 -0.019 0.000 1.218 27 F HN 0.100 nan 8.300 nan 0.000 0.484 28 R N 1.077 121.693 120.500 0.192 0.000 2.500 28 R HA 0.644 4.984 4.340 -0.000 0.000 0.299 28 R C -0.803 175.571 176.300 0.123 0.000 1.038 28 R CA -0.504 55.666 56.100 0.117 0.000 0.903 28 R CB 1.432 31.766 30.300 0.056 0.000 1.177 28 R HN 0.914 nan 8.270 nan 0.000 0.455 29 G N 0.635 109.499 108.800 0.106 0.000 2.441 29 G HA2 0.131 4.091 3.960 -0.000 0.000 0.294 29 G HA3 0.131 4.091 3.960 -0.000 0.000 0.294 29 G C -1.258 173.679 174.900 0.063 0.000 1.393 29 G CA -0.588 44.563 45.100 0.086 0.000 0.796 29 G HN 0.251 nan 8.290 nan 0.000 0.494 30 T N 1.485 116.069 114.554 0.051 0.000 2.752 30 T HA 0.310 4.660 4.350 -0.000 0.000 0.295 30 T C 0.400 175.124 174.700 0.041 0.000 0.923 30 T CA -0.113 62.012 62.100 0.042 0.000 1.112 30 T CB 0.961 69.850 68.868 0.035 0.000 0.884 30 T HN 0.626 nan 8.240 nan 0.000 0.525 31 L N 3.846 125.096 121.223 0.044 0.000 2.638 31 L HA 0.172 4.512 4.340 -0.000 0.000 0.273 31 L C 0.744 177.650 176.870 0.060 0.000 1.147 31 L CA 0.393 55.264 54.840 0.052 0.000 0.941 31 L CB -0.105 41.986 42.059 0.054 0.000 1.251 31 L HN 0.606 nan 8.230 nan 0.000 0.479 32 D N 2.679 123.111 120.400 0.053 0.000 2.392 32 D HA 0.340 4.980 4.640 -0.000 0.000 0.206 32 D C 0.425 176.755 176.300 0.050 0.000 1.046 32 D CA 0.836 54.862 54.000 0.044 0.000 0.865 32 D CB 0.569 41.383 40.800 0.023 0.000 0.969 32 D HN 0.715 nan 8.370 nan 0.000 0.509 33 G N -1.179 107.670 108.800 0.082 0.000 2.368 33 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 33 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 33 G C -1.807 173.174 174.900 0.135 0.000 1.467 33 G CA -0.503 44.630 45.100 0.054 0.000 0.804 33 G HN 0.147 nan 8.290 nan 0.000 0.535 34 Y N -1.108 119.186 120.300 -0.009 0.000 2.788 34 Y HA 0.826 5.376 4.550 -0.000 0.000 0.335 34 Y C -1.276 174.620 175.900 -0.006 0.000 1.287 34 Y CA -0.751 57.345 58.100 -0.007 0.000 1.068 34 Y CB 1.223 39.681 38.460 -0.004 0.000 1.340 34 Y HN 0.971 nan 8.280 nan 0.000 0.449 35 D N -0.522 119.955 120.400 0.128 0.000 2.665 35 D HA 0.256 4.896 4.640 -0.000 0.000 0.287 35 D C 0.270 176.632 176.300 0.102 0.000 1.266 35 D CA -0.477 53.538 54.000 0.025 0.000 0.830 35 D CB 1.098 41.881 40.800 -0.028 0.000 1.356 35 D HN 0.815 nan 8.370 nan 0.000 0.437 36 I N 0.375 120.929 120.570 -0.026 0.000 2.141 36 I HA -0.369 3.800 4.170 -0.000 0.000 0.243 36 I C 1.401 177.445 176.117 -0.121 0.000 1.035 36 I CA 2.081 63.310 61.300 -0.117 0.000 1.302 36 I CB -0.476 37.351 38.000 -0.289 0.000 1.006 36 I HN 0.490 nan 8.210 nan 0.000 0.413 37 H N -0.109 118.988 119.070 0.045 0.000 2.524 37 H HA 0.038 4.594 4.556 -0.000 0.000 0.282 37 H C 1.636 176.988 175.328 0.040 0.000 1.016 37 H CA 1.167 57.235 56.048 0.033 0.000 1.270 37 H CB -0.211 29.562 29.762 0.019 0.000 1.394 37 H HN 0.544 nan 8.280 nan 0.000 0.568 38 M N 0.446 120.140 119.600 0.157 0.000 2.998 38 M HA -0.179 4.300 4.480 -0.000 0.000 0.230 38 M C -1.159 175.208 176.300 0.112 0.000 0.508 38 M CA -0.043 55.335 55.300 0.129 0.000 0.836 38 M CB -0.801 31.847 32.600 0.080 0.000 3.012 38 M HN 0.100 nan 8.290 nan 0.000 0.467 39 N N 1.705 120.477 118.700 0.121 0.000 2.518 39 N HA 0.543 5.283 4.740 -0.000 0.000 0.266 39 N C -0.347 175.205 175.510 0.071 0.000 1.196 39 N CA 0.359 53.450 53.050 0.068 0.000 0.947 39 N CB 0.733 39.256 38.487 0.060 0.000 1.098 39 N HN 0.443 nan 8.380 nan 0.000 0.450 40 L N 0.408 121.644 121.223 0.021 0.000 2.271 40 L HA 0.715 5.055 4.340 -0.000 0.000 0.265 40 L C -0.328 176.531 176.870 -0.018 0.000 1.013 40 L CA -1.132 53.723 54.840 0.026 0.000 0.820 40 L CB 1.534 43.587 42.059 -0.009 0.000 1.352 40 L HN 0.059 nan 8.230 nan 0.000 0.443 41 V N 2.050 121.960 119.914 -0.007 0.000 2.610 41 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 41 V C -0.502 175.582 176.094 -0.018 0.000 1.067 41 V CA -0.328 61.956 62.300 -0.027 0.000 0.894 41 V CB 1.926 33.742 31.823 -0.011 0.000 1.015 41 V HN 0.469 nan 8.190 nan 0.000 0.432 42 L N 5.032 126.230 121.223 -0.041 0.000 2.333 42 L HA 0.705 5.045 4.340 -0.000 0.000 0.269 42 L C -0.766 176.109 176.870 0.009 0.000 1.010 42 L CA -0.727 54.107 54.840 -0.010 0.000 0.818 42 L CB 2.248 44.298 42.059 -0.015 0.000 1.306 42 L HN 0.394 nan 8.230 nan 0.000 0.430 43 L N 0.678 121.917 121.223 0.027 0.000 2.334 43 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 43 L C -0.590 176.306 176.870 0.044 0.000 1.013 43 L CA -0.688 54.170 54.840 0.030 0.000 0.816 43 L CB 1.681 43.754 42.059 0.024 0.000 1.278 43 L HN 0.613 nan 8.230 nan 0.000 0.431 44 D N 1.558 121.984 120.400 0.044 0.000 2.810 44 D HA -0.136 4.504 4.640 -0.000 0.000 0.224 44 D C -0.304 176.035 176.300 0.065 0.000 1.222 44 D CA 1.048 55.076 54.000 0.047 0.000 0.698 44 D CB -0.406 40.415 40.800 0.035 0.000 0.961 44 D HN 0.625 nan 8.370 nan 0.000 0.403 45 A N 0.993 123.871 122.820 0.097 0.000 2.299 45 A HA 0.745 5.065 4.320 -0.000 0.000 0.332 45 A C 0.174 177.831 177.584 0.123 0.000 1.131 45 A CA -0.694 51.429 52.037 0.144 0.000 0.844 45 A CB 1.427 20.577 19.000 0.249 0.000 1.251 45 A HN 0.184 nan 8.150 nan 0.000 0.486 46 E N 0.048 120.294 120.200 0.076 0.000 2.277 46 E HA 0.411 4.761 4.350 -0.000 0.000 0.266 46 E C -1.203 175.255 176.600 -0.238 0.000 0.901 46 E CA -0.619 55.756 56.400 -0.043 0.000 0.782 46 E CB 2.329 32.005 29.700 -0.040 0.000 1.228 46 E HN 0.670 nan 8.360 nan 0.000 0.424 47 E N 2.958 122.921 120.200 -0.396 0.000 2.081 47 E HA 0.282 4.632 4.350 -0.000 0.000 0.276 47 E C -1.014 175.364 176.600 -0.369 0.000 0.950 47 E CA -0.355 55.609 56.400 -0.726 0.000 0.776 47 E CB 0.663 29.936 29.700 -0.712 0.000 1.094 47 E HN 0.393 nan 8.360 nan 0.000 0.402 48 I N 3.880 124.268 120.570 -0.303 0.000 2.359 48 I HA 0.234 4.403 4.170 -0.000 0.000 0.294 48 I C -0.090 175.946 176.117 -0.134 0.000 0.987 48 I CA -0.593 60.609 61.300 -0.162 0.000 1.225 48 I CB 1.698 39.638 38.000 -0.101 0.000 1.366 48 I HN 0.483 nan 8.210 nan 0.000 0.466 49 Q N 6.567 126.309 119.800 -0.096 0.000 2.310 49 Q HA 0.163 4.503 4.340 -0.000 0.000 0.270 49 Q C 0.217 176.189 176.000 -0.046 0.000 1.025 49 Q CA -0.515 55.245 55.803 -0.071 0.000 0.772 49 Q CB 1.133 29.831 28.738 -0.067 0.000 1.253 49 Q HN 0.694 nan 8.270 nan 0.000 0.450 50 N N 3.081 121.760 118.700 -0.034 0.000 2.696 50 N HA -0.327 4.412 4.740 -0.000 0.000 0.254 50 N C 0.331 175.829 175.510 -0.019 0.000 0.988 50 N CA 1.743 54.780 53.050 -0.021 0.000 0.775 50 N CB -0.836 37.641 38.487 -0.016 0.000 0.933 50 N HN 1.065 nan 8.380 nan 0.000 0.539 51 G N -0.785 108.001 108.800 -0.023 0.000 2.561 51 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.203 51 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.203 51 G C -0.234 174.650 174.900 -0.026 0.000 1.101 51 G CA 0.367 45.456 45.100 -0.019 0.000 0.711 51 G HN 0.786 nan 8.290 nan 0.000 0.511 52 E N 0.649 120.830 120.200 -0.032 0.000 2.250 52 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 52 E C -0.346 176.223 176.600 -0.052 0.000 1.018 52 E CA -0.928 55.451 56.400 -0.035 0.000 0.873 52 E CB 2.361 32.043 29.700 -0.030 0.000 1.134 52 E HN 0.231 nan 8.360 nan 0.000 0.403 53 V N 3.050 122.934 119.914 -0.050 0.000 2.370 53 V HA 0.002 4.122 4.120 -0.000 0.000 0.257 53 V C 0.863 176.916 176.094 -0.069 0.000 1.064 53 V CA -0.201 62.059 62.300 -0.067 0.000 0.975 53 V CB 0.509 32.302 31.823 -0.050 0.000 1.067 53 V HN 0.680 nan 8.190 nan 0.000 0.485 54 V N 3.353 123.211 119.914 -0.093 0.000 3.490 54 V HA 0.478 4.598 4.120 -0.000 0.000 0.315 54 V C 0.463 176.509 176.094 -0.080 0.000 1.284 54 V CA 0.221 62.472 62.300 -0.081 0.000 1.233 54 V CB -1.367 30.404 31.823 -0.087 0.000 1.101 54 V HN 0.955 nan 8.190 nan 0.000 0.425 55 R N -0.446 120.006 120.500 -0.079 0.000 5.364 55 R HA 0.173 4.513 4.340 -0.000 0.000 0.246 55 R C -1.639 174.630 176.300 -0.052 0.000 0.927 55 R CA -0.438 55.628 56.100 -0.056 0.000 1.276 55 R CB 0.340 30.612 30.300 -0.046 0.000 1.275 55 R HN 0.424 nan 8.270 nan 0.000 0.685 56 K N 1.923 122.315 120.400 -0.014 0.000 2.281 56 K HA 0.762 5.082 4.320 -0.000 0.000 0.242 56 K C -1.116 175.508 176.600 0.039 0.000 0.971 56 K CA -0.725 55.569 56.287 0.010 0.000 0.834 56 K CB 2.472 34.977 32.500 0.009 0.000 1.181 56 K HN 0.409 nan 8.250 nan 0.000 0.435 57 V N -2.040 117.913 119.914 0.065 0.000 2.924 57 V HA 0.403 4.523 4.120 -0.000 0.000 0.300 57 V C 0.579 176.711 176.094 0.064 0.000 1.227 57 V CA -0.784 61.560 62.300 0.073 0.000 0.954 57 V CB 1.341 33.232 31.823 0.113 0.000 1.055 57 V HN 0.873 nan 8.190 nan 0.000 0.429 58 G N 2.562 111.388 108.800 0.044 0.000 2.462 58 G HA2 0.286 4.246 3.960 -0.000 0.000 0.220 58 G HA3 0.286 4.246 3.960 -0.000 0.000 0.220 58 G C 0.553 175.474 174.900 0.035 0.000 1.121 58 G CA 1.169 46.290 45.100 0.035 0.000 0.758 58 G HN 1.919 nan 8.290 nan 0.000 0.559 59 S N -2.274 113.448 115.700 0.037 0.000 2.597 59 S HA 0.551 5.021 4.470 -0.000 0.000 0.274 59 S C -1.162 173.446 174.600 0.013 0.000 1.132 59 S CA -0.316 57.898 58.200 0.023 0.000 0.835 59 S CB 1.783 64.989 63.200 0.009 0.000 1.092 59 S HN 1.218 nan 8.310 nan 0.000 0.457 60 V N -1.865 118.033 119.914 -0.027 0.000 3.178 60 V HA 0.945 5.065 4.120 -0.000 0.000 0.302 60 V C -1.282 174.746 176.094 -0.109 0.000 1.262 60 V CA -0.898 61.359 62.300 -0.072 0.000 1.030 60 V CB 1.428 33.164 31.823 -0.146 0.000 1.074 60 V HN 1.049 nan 8.190 nan 0.000 0.438 61 V N 3.364 123.215 119.914 -0.106 0.000 2.444 61 V HA 0.560 4.680 4.120 -0.000 0.000 0.294 61 V C -0.319 175.700 176.094 -0.125 0.000 1.022 61 V CA -0.295 61.949 62.300 -0.094 0.000 0.850 61 V CB 1.491 33.283 31.823 -0.053 0.000 0.992 61 V HN 0.779 nan 8.190 nan 0.000 0.426 62 I N 5.089 125.574 120.570 -0.143 0.000 2.339 62 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 62 I C 0.557 176.628 176.117 -0.076 0.000 0.994 62 I CA -0.678 60.531 61.300 -0.151 0.000 1.191 62 I CB 1.178 39.041 38.000 -0.229 0.000 1.343 62 I HN 0.423 nan 8.210 nan 0.000 0.458 63 R N 3.974 124.439 120.500 -0.058 0.000 2.484 63 R HA 0.032 4.372 4.340 -0.000 0.000 0.293 63 R C 1.227 177.513 176.300 -0.023 0.000 1.023 63 R CA 0.277 56.355 56.100 -0.036 0.000 1.037 63 R CB 0.846 31.124 30.300 -0.036 0.000 0.951 63 R HN 0.941 nan 8.270 nan 0.000 0.418 64 G N 2.474 111.276 108.800 0.003 0.000 2.446 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 64 G C 1.025 175.932 174.900 0.012 0.000 1.168 64 G CA 0.685 45.799 45.100 0.023 0.000 0.771 64 G HN 0.622 nan 8.290 nan 0.000 0.551 65 D N -0.282 120.119 120.400 0.002 0.000 2.397 65 D HA -0.062 4.578 4.640 -0.000 0.000 0.219 65 D C 1.993 178.289 176.300 -0.005 0.000 0.975 65 D CA 1.069 55.067 54.000 -0.003 0.000 0.940 65 D CB -0.164 40.624 40.800 -0.019 0.000 0.884 65 D HN 0.268 nan 8.370 nan 0.000 0.505 66 T N -1.061 113.487 114.554 -0.010 0.000 3.023 66 T HA 0.162 4.512 4.350 -0.000 0.000 0.253 66 T C 0.355 175.044 174.700 -0.019 0.000 1.038 66 T CA -0.260 61.833 62.100 -0.012 0.000 0.962 66 T CB 0.770 69.630 68.868 -0.013 0.000 1.018 66 T HN -0.165 nan 8.240 nan 0.000 0.521 67 V N 1.760 121.662 119.914 -0.019 0.000 2.607 67 V HA 0.260 4.379 4.120 -0.000 0.000 0.289 67 V C 1.121 177.199 176.094 -0.027 0.000 1.053 67 V CA -0.130 62.151 62.300 -0.033 0.000 0.996 67 V CB 1.755 33.566 31.823 -0.020 0.000 0.995 67 V HN 0.072 nan 8.190 nan 0.000 0.476 68 V N 3.470 123.339 119.914 -0.074 0.000 2.627 68 V HA 0.301 4.421 4.120 -0.000 0.000 0.239 68 V C 0.113 176.258 176.094 0.085 0.000 1.077 68 V CA 0.877 63.160 62.300 -0.028 0.000 1.103 68 V CB 0.231 31.996 31.823 -0.097 0.000 0.802 68 V HN 0.832 nan 8.190 nan 0.000 0.482 69 F N -1.735 118.224 119.950 0.014 0.000 2.678 69 F HA 0.824 5.351 4.527 0.000 0.000 0.308 69 F C -1.462 174.342 175.800 0.007 0.000 1.118 69 F CA -1.699 56.305 58.000 0.006 0.000 0.959 69 F CB 1.102 40.104 39.000 0.004 0.000 1.305 69 F HN -0.260 nan 8.300 nan 0.000 0.443 70 V N 2.039 122.174 119.914 0.368 0.000 2.495 70 V HA 0.763 4.882 4.120 -0.000 0.000 0.298 70 V C -0.591 175.647 176.094 0.240 0.000 1.031 70 V CA -0.484 61.960 62.300 0.241 0.000 0.871 70 V CB 1.266 33.141 31.823 0.087 0.000 0.988 70 V HN 1.007 nan 8.190 nan 0.000 0.432 71 S N 5.674 121.512 115.700 0.230 0.000 2.541 71 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 71 S C -2.958 171.691 174.600 0.082 0.000 1.112 71 S CA -1.456 56.819 58.200 0.124 0.000 0.925 71 S CB 2.505 65.776 63.200 0.119 0.000 1.067 71 S HN 0.587 nan 8.310 nan 0.000 0.479 72 P HA 0.267 nan 4.420 nan 0.000 0.271 72 P C -0.256 177.066 177.300 0.036 0.000 1.216 72 P CA -0.173 62.946 63.100 0.032 0.000 0.771 72 P CB 0.566 32.274 31.700 0.013 0.000 0.864 73 A N 5.790 128.634 122.820 0.040 0.000 2.455 73 A HA 0.261 4.581 4.320 -0.000 0.000 0.244 73 A C -1.432 176.167 177.584 0.025 0.000 1.099 73 A CA -0.562 51.498 52.037 0.038 0.000 0.786 73 A CB -2.030 16.992 19.000 0.037 0.000 1.051 73 A HN 0.481 nan 8.150 nan 0.000 0.508 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.109 63.100 0.014 0.000 0.800 74 P CB 0.000 31.709 31.700 0.014 0.000 0.726