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 1i4k_1_S DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 -0.009 0.000 0.000 3 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 3 P CB 0.000 31.694 31.700 -0.009 0.000 0.000 4 R N 3.449 123.942 120.500 -0.011 0.000 2.575 4 R HA 0.629 4.969 4.340 -0.000 0.000 0.293 4 R C -2.220 174.066 176.300 -0.022 0.000 0.983 4 R CA -1.899 54.194 56.100 -0.011 0.000 0.887 4 R CB 1.416 31.714 30.300 -0.003 0.000 1.184 4 R HN -0.015 nan 8.270 nan 0.000 0.445 5 P HA -0.238 nan 4.420 nan 0.000 0.220 5 P C 0.688 177.946 177.300 -0.070 0.000 1.155 5 P CA 1.616 64.694 63.100 -0.036 0.000 0.880 5 P CB 0.105 31.794 31.700 -0.018 0.000 0.790 6 L N -1.754 119.439 121.223 -0.051 0.000 2.270 6 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 6 L C 1.796 178.613 176.870 -0.088 0.000 1.104 6 L CA 1.214 56.010 54.840 -0.074 0.000 0.804 6 L CB -0.728 41.358 42.059 0.044 0.000 0.937 6 L HN -0.076 nan 8.230 nan 0.000 0.450 7 D N -0.282 120.097 120.400 -0.035 0.000 2.117 7 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 7 D C 2.258 178.525 176.300 -0.055 0.000 0.982 7 D CA 0.953 54.943 54.000 -0.017 0.000 0.828 7 D CB -0.034 40.764 40.800 -0.004 0.000 0.967 7 D HN -0.013 nan 8.370 nan 0.000 0.464 8 V N 0.707 120.578 119.914 -0.072 0.000 2.568 8 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 8 V C 2.287 178.303 176.094 -0.130 0.000 1.072 8 V CA 1.131 63.385 62.300 -0.076 0.000 1.084 8 V CB -0.430 31.356 31.823 -0.062 0.000 0.676 8 V HN 0.280 nan 8.190 nan 0.000 0.469 9 L N 0.083 121.157 121.223 -0.248 0.000 2.179 9 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 9 L C 2.437 179.082 176.870 -0.375 0.000 1.096 9 L CA 1.142 55.718 54.840 -0.439 0.000 0.779 9 L CB -0.508 41.005 42.059 -0.910 0.000 0.922 9 L HN 0.399 nan 8.230 nan 0.000 0.443 10 N N 1.402 119.981 118.700 -0.201 0.000 2.354 10 N HA -0.125 4.615 4.740 -0.000 0.000 0.179 10 N C 1.613 177.147 175.510 0.040 0.000 1.021 10 N CA 0.565 53.659 53.050 0.073 0.000 0.887 10 N CB 0.257 38.850 38.487 0.178 0.000 0.974 10 N HN 0.415 nan 8.380 nan 0.000 0.437 11 R N -0.727 119.768 120.500 -0.008 0.000 2.335 11 R HA 0.251 4.591 4.340 -0.000 0.000 0.223 11 R C 0.512 176.809 176.300 -0.006 0.000 0.940 11 R CA 0.206 56.306 56.100 -0.001 0.000 1.086 11 R CB 0.086 30.381 30.300 -0.008 0.000 1.073 11 R HN -0.063 nan 8.270 nan 0.000 0.504 12 S N 0.497 116.188 115.700 -0.015 0.000 2.666 12 S HA 0.269 4.739 4.470 -0.000 0.000 0.239 12 S C 0.320 174.929 174.600 0.014 0.000 1.031 12 S CA -0.589 57.604 58.200 -0.011 0.000 1.015 12 S CB 0.379 63.557 63.200 -0.038 0.000 0.981 12 S HN 0.166 nan 8.310 nan 0.000 0.547 13 L N 2.471 123.718 121.223 0.040 0.000 2.525 13 L HA 0.087 4.427 4.340 -0.000 0.000 0.278 13 L C 0.885 177.781 176.870 0.043 0.000 1.218 13 L CA 0.482 55.361 54.840 0.066 0.000 0.878 13 L CB 0.181 42.297 42.059 0.095 0.000 1.127 13 L HN 0.304 nan 8.230 nan 0.000 0.492 14 K N -0.301 120.124 120.400 0.042 0.000 3.584 14 K HA -0.168 4.152 4.320 -0.000 0.000 0.300 14 K C 0.088 176.704 176.600 0.026 0.000 1.285 14 K CA 0.976 57.282 56.287 0.031 0.000 1.008 14 K CB -1.253 31.263 32.500 0.026 0.000 1.271 14 K HN 0.588 nan 8.250 nan 0.000 0.447 15 S N 1.940 117.656 115.700 0.026 0.000 2.525 15 S HA 0.340 4.810 4.470 -0.000 0.000 0.278 15 S C -2.104 172.512 174.600 0.026 0.000 1.234 15 S CA -1.179 57.034 58.200 0.022 0.000 1.058 15 S CB 1.399 64.610 63.200 0.017 0.000 0.983 15 S HN 0.036 nan 8.310 nan 0.000 0.495 16 P HA 0.207 nan 4.420 nan 0.000 0.268 16 P C -0.553 176.769 177.300 0.037 0.000 1.208 16 P CA -0.164 62.956 63.100 0.034 0.000 0.777 16 P CB 0.500 32.219 31.700 0.032 0.000 0.875 17 V N -0.908 119.035 119.914 0.047 0.000 3.226 17 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 17 V C -0.772 175.367 176.094 0.075 0.000 1.336 17 V CA -1.112 61.222 62.300 0.057 0.000 1.066 17 V CB 1.829 33.681 31.823 0.048 0.000 1.087 17 V HN 0.310 nan 8.190 nan 0.000 0.451 18 I N 1.236 121.865 120.570 0.097 0.000 2.382 18 I HA 0.566 4.735 4.170 -0.000 0.000 0.286 18 I C -0.894 175.279 176.117 0.094 0.000 1.002 18 I CA -0.903 60.464 61.300 0.111 0.000 1.135 18 I CB 1.917 40.011 38.000 0.157 0.000 1.288 18 I HN 0.443 nan 8.210 nan 0.000 0.448 19 V N 6.369 126.310 119.914 0.044 0.000 2.347 19 V HA 0.411 4.530 4.120 -0.000 0.000 0.280 19 V C 0.097 176.097 176.094 -0.156 0.000 1.021 19 V CA -0.662 61.617 62.300 -0.034 0.000 0.847 19 V CB 1.417 33.257 31.823 0.028 0.000 0.990 19 V HN 0.596 nan 8.190 nan 0.000 0.444 20 R N 4.774 124.971 120.500 -0.505 0.000 2.368 20 R HA 0.749 5.089 4.340 -0.000 0.000 0.302 20 R C -1.048 175.033 176.300 -0.365 0.000 1.002 20 R CA -0.141 55.578 56.100 -0.635 0.000 0.929 20 R CB 0.779 30.113 30.300 -1.610 0.000 1.073 20 R HN 0.704 nan 8.270 nan 0.000 0.464 21 L N 2.496 123.607 121.223 -0.186 0.000 2.279 21 L HA 0.570 4.909 4.340 -0.000 0.000 0.262 21 L C 0.040 176.872 176.870 -0.064 0.000 1.019 21 L CA -1.340 53.449 54.840 -0.085 0.000 0.823 21 L CB 1.771 43.833 42.059 0.006 0.000 1.358 21 L HN 0.487 nan 8.230 nan 0.000 0.432 22 K N 0.128 120.510 120.400 -0.030 0.000 2.355 22 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 22 K C 0.786 177.381 176.600 -0.009 0.000 1.003 22 K CA 0.872 57.150 56.287 -0.014 0.000 0.957 22 K CB 0.573 33.072 32.500 -0.003 0.000 0.939 22 K HN 0.863 nan 8.250 nan 0.000 0.482 23 G N 0.568 109.364 108.800 -0.006 0.000 2.358 23 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.224 23 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.224 23 G C 0.703 175.597 174.900 -0.011 0.000 1.073 23 G CA 0.273 45.369 45.100 -0.006 0.000 0.635 23 G HN 1.205 nan 8.290 nan 0.000 0.509 24 G N -0.559 108.229 108.800 -0.020 0.000 2.234 24 G HA2 0.011 3.971 3.960 -0.000 0.000 0.153 24 G HA3 0.011 3.971 3.960 -0.000 0.000 0.153 24 G C 0.184 175.058 174.900 -0.043 0.000 1.013 24 G CA 0.663 45.748 45.100 -0.025 0.000 0.712 24 G HN 0.906 nan 8.290 nan 0.000 0.491 25 R N 0.155 120.626 120.500 -0.048 0.000 2.549 25 R HA 0.798 5.138 4.340 -0.000 0.000 0.267 25 R C -0.270 175.980 176.300 -0.084 0.000 1.045 25 R CA -0.439 55.614 56.100 -0.077 0.000 1.115 25 R CB 1.321 31.589 30.300 -0.054 0.000 1.121 25 R HN 0.306 nan 8.270 nan 0.000 0.543 26 E N 0.711 120.825 120.200 -0.143 0.000 2.390 26 E HA 0.347 4.697 4.350 -0.000 0.000 0.280 26 E C -1.776 174.720 176.600 -0.173 0.000 0.992 26 E CA -0.555 55.789 56.400 -0.093 0.000 0.790 26 E CB 1.545 31.194 29.700 -0.084 0.000 1.248 26 E HN 0.304 nan 8.360 nan 0.000 0.447 27 F N 1.446 121.365 119.950 -0.052 0.000 2.540 27 F HA 0.527 5.054 4.527 0.000 0.000 0.317 27 F C -0.147 175.643 175.800 -0.016 0.000 1.104 27 F CA -0.648 57.335 58.000 -0.028 0.000 0.913 27 F CB 1.956 40.941 39.000 -0.026 0.000 1.170 27 F HN 0.193 nan 8.300 nan 0.000 0.450 28 R N 2.209 122.811 120.500 0.170 0.000 2.393 28 R HA 0.784 5.123 4.340 -0.000 0.000 0.315 28 R C -0.204 176.171 176.300 0.124 0.000 0.952 28 R CA -0.791 55.375 56.100 0.111 0.000 0.842 28 R CB 1.711 32.045 30.300 0.057 0.000 1.163 28 R HN 0.881 nan 8.270 nan 0.000 0.450 29 G N 0.354 109.214 108.800 0.100 0.000 2.490 29 G HA2 0.253 4.213 3.960 -0.000 0.000 0.308 29 G HA3 0.253 4.213 3.960 -0.000 0.000 0.308 29 G C -1.193 173.739 174.900 0.054 0.000 1.286 29 G CA -0.640 44.508 45.100 0.079 0.000 0.825 29 G HN 0.388 nan 8.290 nan 0.000 0.479 30 T N -1.023 113.556 114.554 0.042 0.000 2.767 30 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 30 T C -0.107 174.612 174.700 0.031 0.000 0.973 30 T CA -0.527 61.593 62.100 0.034 0.000 0.996 30 T CB 1.616 70.502 68.868 0.029 0.000 0.927 30 T HN 0.783 nan 8.240 nan 0.000 0.456 31 L N 3.134 124.377 121.223 0.034 0.000 2.565 31 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 31 L C 0.704 177.606 176.870 0.054 0.000 1.137 31 L CA 0.454 55.319 54.840 0.042 0.000 0.915 31 L CB -0.200 41.883 42.059 0.040 0.000 1.232 31 L HN 0.876 nan 8.230 nan 0.000 0.473 32 D N 2.632 123.061 120.400 0.048 0.000 2.369 32 D HA 0.368 5.008 4.640 -0.000 0.000 0.211 32 D C 0.341 176.671 176.300 0.049 0.000 1.077 32 D CA 0.725 54.749 54.000 0.041 0.000 0.842 32 D CB 0.469 41.280 40.800 0.019 0.000 0.947 32 D HN 0.678 nan 8.370 nan 0.000 0.509 33 G N -0.788 108.067 108.800 0.092 0.000 2.340 33 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 33 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 33 G C -1.804 173.200 174.900 0.174 0.000 1.498 33 G CA -0.496 44.651 45.100 0.078 0.000 0.847 33 G HN 0.185 nan 8.290 nan 0.000 0.594 34 Y N -1.158 119.132 120.300 -0.017 0.000 2.779 34 Y HA 0.781 5.331 4.550 -0.000 0.000 0.340 34 Y C -1.290 174.598 175.900 -0.021 0.000 1.252 34 Y CA -0.735 57.355 58.100 -0.016 0.000 1.072 34 Y CB 0.975 39.426 38.460 -0.014 0.000 1.343 34 Y HN 0.932 nan 8.280 nan 0.000 0.450 35 D N -0.242 120.181 120.400 0.038 0.000 2.744 35 D HA 0.349 4.989 4.640 -0.000 0.000 0.304 35 D C 0.176 176.487 176.300 0.018 0.000 1.179 35 D CA -0.671 53.278 54.000 -0.086 0.000 1.024 35 D CB 0.745 41.505 40.800 -0.068 0.000 1.453 35 D HN 0.421 nan 8.370 nan 0.000 0.529 36 I N 0.018 120.480 120.570 -0.180 0.000 2.194 36 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 36 I C 1.909 177.905 176.117 -0.202 0.000 1.093 36 I CA 1.410 62.576 61.300 -0.223 0.000 1.355 36 I CB -0.852 36.912 38.000 -0.392 0.000 1.046 36 I HN 0.439 nan 8.210 nan 0.000 0.413 37 H N -0.032 119.070 119.070 0.054 0.000 2.555 37 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 37 H C 1.234 176.592 175.328 0.051 0.000 0.988 37 H CA 0.585 56.657 56.048 0.041 0.000 1.178 37 H CB -0.231 29.545 29.762 0.023 0.000 1.373 37 H HN 0.344 nan 8.280 nan 0.000 0.588 38 M N 0.356 120.039 119.600 0.139 0.000 2.879 38 M HA -0.185 4.295 4.480 -0.000 0.000 0.210 38 M C -0.740 175.628 176.300 0.113 0.000 0.550 38 M CA 0.093 55.471 55.300 0.129 0.000 0.732 38 M CB -1.017 31.630 32.600 0.077 0.000 2.662 38 M HN 0.206 nan 8.290 nan 0.000 0.516 39 N N 1.577 120.353 118.700 0.126 0.000 2.513 39 N HA 0.538 5.278 4.740 -0.000 0.000 0.268 39 N C -0.396 175.159 175.510 0.074 0.000 1.180 39 N CA 0.356 53.451 53.050 0.076 0.000 0.948 39 N CB 0.834 39.365 38.487 0.074 0.000 1.083 39 N HN 0.386 nan 8.380 nan 0.000 0.455 40 L N 0.750 121.988 121.223 0.025 0.000 2.319 40 L HA 0.620 4.960 4.340 -0.000 0.000 0.267 40 L C -0.308 176.550 176.870 -0.021 0.000 1.011 40 L CA -1.138 53.719 54.840 0.028 0.000 0.818 40 L CB 1.838 43.898 42.059 0.002 0.000 1.316 40 L HN 0.060 nan 8.230 nan 0.000 0.432 41 V N 2.941 122.855 119.914 -0.000 0.000 2.409 41 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 41 V C -0.137 175.943 176.094 -0.024 0.000 1.017 41 V CA -0.339 61.945 62.300 -0.027 0.000 0.841 41 V CB 1.622 33.438 31.823 -0.011 0.000 1.003 41 V HN 0.482 nan 8.190 nan 0.000 0.426 42 L N 5.327 126.515 121.223 -0.059 0.000 2.334 42 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 42 L C -0.706 176.156 176.870 -0.013 0.000 1.018 42 L CA -0.744 54.076 54.840 -0.032 0.000 0.811 42 L CB 2.050 44.078 42.059 -0.051 0.000 1.271 42 L HN 0.400 nan 8.230 nan 0.000 0.443 43 L N 0.451 121.681 121.223 0.012 0.000 2.388 43 L HA 0.400 4.740 4.340 -0.000 0.000 0.264 43 L C -0.975 175.915 176.870 0.034 0.000 0.998 43 L CA -0.751 54.100 54.840 0.019 0.000 0.817 43 L CB 1.958 44.027 42.059 0.016 0.000 1.338 43 L HN 0.581 nan 8.230 nan 0.000 0.414 44 D N 1.147 121.569 120.400 0.037 0.000 2.737 44 D HA -0.122 4.518 4.640 -0.000 0.000 0.238 44 D C -0.313 176.025 176.300 0.063 0.000 1.157 44 D CA 1.176 55.202 54.000 0.043 0.000 0.694 44 D CB -0.479 40.341 40.800 0.033 0.000 1.021 44 D HN 0.680 nan 8.370 nan 0.000 0.420 45 A N 0.659 123.533 122.820 0.091 0.000 2.325 45 A HA 0.702 5.022 4.320 -0.000 0.000 0.333 45 A C 0.108 177.783 177.584 0.152 0.000 1.155 45 A CA -0.668 51.460 52.037 0.152 0.000 0.814 45 A CB 1.159 20.299 19.000 0.233 0.000 1.206 45 A HN 0.086 nan 8.150 nan 0.000 0.482 46 E N 0.575 120.845 120.200 0.116 0.000 2.195 46 E HA 0.452 4.802 4.350 -0.000 0.000 0.271 46 E C -0.771 175.749 176.600 -0.133 0.000 0.923 46 E CA -0.454 55.954 56.400 0.013 0.000 0.790 46 E CB 1.868 31.561 29.700 -0.011 0.000 1.155 46 E HN 0.646 nan 8.360 nan 0.000 0.402 47 E N 2.700 122.724 120.200 -0.292 0.000 2.109 47 E HA 0.356 4.706 4.350 -0.000 0.000 0.278 47 E C -1.025 175.338 176.600 -0.395 0.000 0.954 47 E CA -0.621 55.360 56.400 -0.698 0.000 0.779 47 E CB 0.569 29.870 29.700 -0.665 0.000 1.093 47 E HN 0.343 nan 8.360 nan 0.000 0.401 48 I N 3.763 124.108 120.570 -0.375 0.000 2.404 48 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 48 I C -0.384 175.627 176.117 -0.176 0.000 0.992 48 I CA -0.553 60.624 61.300 -0.204 0.000 1.149 48 I CB 1.754 39.675 38.000 -0.131 0.000 1.315 48 I HN 0.435 nan 8.210 nan 0.000 0.446 49 Q N 4.229 123.956 119.800 -0.120 0.000 2.347 49 Q HA 0.458 4.798 4.340 -0.000 0.000 0.271 49 Q C -0.413 175.553 176.000 -0.057 0.000 1.064 49 Q CA -0.544 55.207 55.803 -0.088 0.000 0.800 49 Q CB 1.231 29.921 28.738 -0.081 0.000 1.304 49 Q HN 0.467 nan 8.270 nan 0.000 0.438 50 N N 2.811 121.486 118.700 -0.041 0.000 2.696 50 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 50 N C 0.331 175.826 175.510 -0.024 0.000 1.090 50 N CA 1.658 54.692 53.050 -0.027 0.000 0.716 50 N CB -1.168 37.305 38.487 -0.023 0.000 1.020 50 N HN 1.088 nan 8.380 nan 0.000 0.548 51 G N -1.433 107.350 108.800 -0.029 0.000 2.153 51 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 51 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 51 G C -0.400 174.483 174.900 -0.029 0.000 0.994 51 G CA 0.608 45.694 45.100 -0.023 0.000 0.698 51 G HN 0.581 nan 8.290 nan 0.000 0.521 52 E N -0.698 119.477 120.200 -0.041 0.000 2.275 52 E HA 0.485 4.835 4.350 -0.000 0.000 0.270 52 E C -0.049 176.514 176.600 -0.060 0.000 0.882 52 E CA -1.120 55.256 56.400 -0.041 0.000 0.758 52 E CB 2.727 32.407 29.700 -0.033 0.000 1.195 52 E HN 0.080 nan 8.360 nan 0.000 0.419 53 V N 2.631 122.511 119.914 -0.057 0.000 2.599 53 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 53 V C 0.926 176.978 176.094 -0.069 0.000 1.034 53 V CA 0.428 62.684 62.300 -0.072 0.000 1.115 53 V CB 0.832 32.624 31.823 -0.052 0.000 0.934 53 V HN 0.680 nan 8.190 nan 0.000 0.485 54 V N 2.616 122.475 119.914 -0.092 0.000 3.166 54 V HA 0.618 4.737 4.120 -0.000 0.000 0.332 54 V C 0.060 176.115 176.094 -0.064 0.000 1.434 54 V CA -0.054 62.203 62.300 -0.072 0.000 1.121 54 V CB -0.388 31.387 31.823 -0.079 0.000 1.062 54 V HN 0.940 nan 8.190 nan 0.000 0.489 55 R N 0.255 120.716 120.500 -0.065 0.000 3.343 55 R HA 0.422 4.762 4.340 -0.000 0.000 0.282 55 R C -2.189 174.099 176.300 -0.020 0.000 0.974 55 R CA -0.458 55.621 56.100 -0.035 0.000 0.857 55 R CB 0.907 31.191 30.300 -0.026 0.000 1.322 55 R HN 0.281 nan 8.270 nan 0.000 0.537 56 K N 2.326 122.737 120.400 0.017 0.000 2.565 56 K HA 0.487 4.807 4.320 -0.000 0.000 0.251 56 K C -1.715 174.919 176.600 0.057 0.000 0.956 56 K CA -0.644 55.666 56.287 0.039 0.000 0.809 56 K CB 2.123 34.636 32.500 0.023 0.000 1.267 56 K HN 0.439 nan 8.250 nan 0.000 0.438 57 V N 0.417 120.382 119.914 0.085 0.000 2.962 57 V HA 0.646 4.766 4.120 -0.000 0.000 0.313 57 V C 0.817 176.946 176.094 0.059 0.000 1.099 57 V CA -0.185 62.159 62.300 0.073 0.000 0.971 57 V CB 1.602 33.480 31.823 0.092 0.000 1.028 57 V HN 0.787 nan 8.190 nan 0.000 0.430 58 G N 2.009 110.832 108.800 0.039 0.000 2.432 58 G HA2 0.233 4.193 3.960 -0.000 0.000 0.219 58 G HA3 0.233 4.193 3.960 -0.000 0.000 0.219 58 G C 0.587 175.501 174.900 0.024 0.000 1.135 58 G CA 1.053 46.170 45.100 0.028 0.000 0.767 58 G HN 1.744 nan 8.290 nan 0.000 0.550 59 S N -1.702 114.009 115.700 0.019 0.000 2.543 59 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 59 S C -1.228 173.359 174.600 -0.022 0.000 1.149 59 S CA -0.280 57.919 58.200 -0.002 0.000 0.866 59 S CB 1.938 65.133 63.200 -0.007 0.000 1.111 59 S HN 1.040 nan 8.310 nan 0.000 0.457 60 V N -0.725 119.146 119.914 -0.071 0.000 2.851 60 V HA 0.839 4.959 4.120 -0.000 0.000 0.307 60 V C -0.834 175.163 176.094 -0.161 0.000 1.129 60 V CA -0.866 61.352 62.300 -0.136 0.000 0.932 60 V CB 1.289 32.943 31.823 -0.281 0.000 1.024 60 V HN 0.880 nan 8.190 nan 0.000 0.426 61 V N 5.324 125.160 119.914 -0.130 0.000 2.370 61 V HA 0.542 4.662 4.120 -0.000 0.000 0.279 61 V C -0.013 175.995 176.094 -0.144 0.000 1.029 61 V CA -0.182 62.054 62.300 -0.107 0.000 0.870 61 V CB 1.179 32.965 31.823 -0.061 0.000 0.984 61 V HN 0.776 nan 8.190 nan 0.000 0.451 62 I N 5.153 125.631 120.570 -0.154 0.000 2.441 62 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 62 I C 0.298 176.374 176.117 -0.069 0.000 0.994 62 I CA -0.805 60.402 61.300 -0.155 0.000 1.144 62 I CB 1.578 39.443 38.000 -0.225 0.000 1.314 62 I HN 0.378 nan 8.210 nan 0.000 0.445 63 R N 3.617 124.090 120.500 -0.045 0.000 2.267 63 R HA 0.177 4.517 4.340 -0.000 0.000 0.319 63 R C 1.151 177.451 176.300 -0.001 0.000 1.067 63 R CA -0.075 56.016 56.100 -0.015 0.000 0.936 63 R CB 1.212 31.502 30.300 -0.017 0.000 1.006 63 R HN 0.971 nan 8.270 nan 0.000 0.452 64 G N 2.374 111.190 108.800 0.027 0.000 2.475 64 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 64 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 64 G C 1.100 176.017 174.900 0.028 0.000 1.125 64 G CA 0.870 45.993 45.100 0.040 0.000 0.755 64 G HN 0.605 nan 8.290 nan 0.000 0.565 65 D N 0.166 120.578 120.400 0.020 0.000 2.190 65 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 65 D C 2.273 178.577 176.300 0.007 0.000 0.992 65 D CA 1.554 55.560 54.000 0.011 0.000 0.854 65 D CB -0.326 40.472 40.800 -0.003 0.000 0.936 65 D HN 0.262 nan 8.370 nan 0.000 0.462 66 T N -0.502 114.053 114.554 0.002 0.000 3.067 66 T HA 0.116 4.466 4.350 -0.000 0.000 0.257 66 T C 0.654 175.349 174.700 -0.009 0.000 1.105 66 T CA -0.164 61.937 62.100 0.000 0.000 1.104 66 T CB 0.477 69.347 68.868 0.004 0.000 0.925 66 T HN -0.103 nan 8.240 nan 0.000 0.498 67 V N 1.969 121.877 119.914 -0.011 0.000 2.715 67 V HA 0.110 4.230 4.120 -0.000 0.000 0.299 67 V C 1.285 177.362 176.094 -0.028 0.000 1.054 67 V CA 0.149 62.431 62.300 -0.031 0.000 1.077 67 V CB 1.519 33.332 31.823 -0.017 0.000 0.972 67 V HN 0.093 nan 8.190 nan 0.000 0.484 68 V N 3.555 123.419 119.914 -0.083 0.000 2.743 68 V HA 0.327 4.447 4.120 -0.000 0.000 0.237 68 V C 0.089 176.237 176.094 0.090 0.000 1.113 68 V CA 0.871 63.155 62.300 -0.026 0.000 1.141 68 V CB 0.341 32.107 31.823 -0.095 0.000 0.873 68 V HN 0.850 nan 8.190 nan 0.000 0.486 69 F N -2.047 117.913 119.950 0.017 0.000 2.693 69 F HA 0.822 5.349 4.527 -0.000 0.000 0.309 69 F C -1.505 174.300 175.800 0.009 0.000 1.129 69 F CA -1.496 56.509 58.000 0.008 0.000 0.948 69 F CB 1.212 40.215 39.000 0.005 0.000 1.315 69 F HN -0.279 nan 8.300 nan 0.000 0.447 70 V N 2.066 122.182 119.914 0.337 0.000 2.588 70 V HA 0.791 4.911 4.120 -0.000 0.000 0.304 70 V C -0.856 175.381 176.094 0.239 0.000 1.042 70 V CA -0.329 62.099 62.300 0.213 0.000 0.877 70 V CB 1.675 33.541 31.823 0.071 0.000 0.996 70 V HN 1.107 nan 8.190 nan 0.000 0.425 71 S N 4.713 120.544 115.700 0.218 0.000 2.619 71 S HA 0.663 5.132 4.470 -0.000 0.000 0.280 71 S C -3.050 171.599 174.600 0.082 0.000 1.150 71 S CA -1.540 56.733 58.200 0.122 0.000 0.978 71 S CB 2.461 65.728 63.200 0.111 0.000 1.041 71 S HN 0.533 nan 8.310 nan 0.000 0.485 72 P HA 0.365 nan 4.420 nan 0.000 0.267 72 P C -0.341 176.979 177.300 0.034 0.000 1.205 72 P CA 0.038 63.157 63.100 0.031 0.000 0.765 72 P CB 0.853 32.562 31.700 0.014 0.000 0.828 73 A N 0.000 122.842 122.820 0.037 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.058 52.037 0.035 0.000 0.000 73 A CB 0.000 19.026 19.000 0.044 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000