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_O 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 0.000 177.296 177.300 -0.006 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 3 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 4 R N 0.395 120.892 120.500 -0.004 0.000 2.705 4 R HA 0.093 4.433 4.340 0.000 0.000 0.264 4 R C -1.812 174.478 176.300 -0.017 0.000 0.988 4 R CA -0.338 55.758 56.100 -0.007 0.000 1.103 4 R CB -0.798 29.502 30.300 -0.001 0.000 0.950 4 R HN 0.248 nan 8.270 nan 0.000 0.427 5 P HA -0.025 nan 4.420 nan 0.000 0.227 5 P C 0.696 177.952 177.300 -0.072 0.000 1.161 5 P CA 0.949 64.026 63.100 -0.038 0.000 0.788 5 P CB 0.250 31.933 31.700 -0.029 0.000 0.822 6 L N -0.687 120.495 121.223 -0.068 0.000 2.478 6 L HA -0.048 4.292 4.340 0.000 0.000 0.223 6 L C 1.383 178.196 176.870 -0.095 0.000 1.140 6 L CA 0.900 55.668 54.840 -0.121 0.000 0.842 6 L CB -0.609 41.446 42.059 -0.007 0.000 0.953 6 L HN -0.003 nan 8.230 nan 0.000 0.452 7 D N -0.283 120.093 120.400 -0.039 0.000 2.234 7 D HA -0.084 4.556 4.640 0.000 0.000 0.205 7 D C 2.283 178.564 176.300 -0.032 0.000 0.962 7 D CA 0.878 54.873 54.000 -0.008 0.000 0.855 7 D CB 0.262 41.063 40.800 0.002 0.000 0.951 7 D HN 0.161 nan 8.370 nan 0.000 0.500 8 V N 1.310 121.187 119.914 -0.062 0.000 2.453 8 V HA -0.143 3.977 4.120 0.000 0.000 0.247 8 V C 2.589 178.626 176.094 -0.095 0.000 1.048 8 V CA 0.859 63.123 62.300 -0.060 0.000 1.049 8 V CB -0.289 31.502 31.823 -0.054 0.000 0.672 8 V HN 0.183 nan 8.190 nan 0.000 0.457 9 L N 0.369 121.469 121.223 -0.205 0.000 2.093 9 L HA -0.136 4.204 4.340 0.000 0.000 0.208 9 L C 2.535 179.299 176.870 -0.176 0.000 1.085 9 L CA 1.448 56.093 54.840 -0.325 0.000 0.755 9 L CB -0.692 40.888 42.059 -0.798 0.000 0.904 9 L HN 0.423 nan 8.230 nan 0.000 0.435 10 N N 1.163 119.826 118.700 -0.061 0.000 2.223 10 N HA -0.230 4.510 4.740 0.000 0.000 0.185 10 N C 1.914 177.475 175.510 0.085 0.000 1.016 10 N CA 1.219 54.365 53.050 0.160 0.000 0.863 10 N CB 0.033 38.630 38.487 0.182 0.000 0.983 10 N HN 0.234 nan 8.380 nan 0.000 0.429 11 R N -0.275 120.244 120.500 0.031 0.000 2.307 11 R HA 0.164 4.504 4.340 0.000 0.000 0.199 11 R C 0.751 177.064 176.300 0.022 0.000 1.000 11 R CA 0.679 56.793 56.100 0.024 0.000 1.023 11 R CB 0.145 30.451 30.300 0.010 0.000 0.908 11 R HN 0.002 nan 8.270 nan 0.000 0.473 12 S N -0.184 115.528 115.700 0.021 0.000 2.559 12 S HA 0.248 4.718 4.470 0.000 0.000 0.226 12 S C 0.175 174.801 174.600 0.043 0.000 1.000 12 S CA -0.541 57.673 58.200 0.023 0.000 0.948 12 S CB 0.330 63.534 63.200 0.007 0.000 0.870 12 S HN 0.157 nan 8.310 nan 0.000 0.497 13 L N 2.602 123.867 121.223 0.070 0.000 2.483 13 L HA 0.048 4.388 4.340 0.000 0.000 0.277 13 L C 0.757 177.661 176.870 0.056 0.000 1.248 13 L CA 0.042 54.935 54.840 0.088 0.000 0.825 13 L CB 0.183 42.308 42.059 0.110 0.000 1.096 13 L HN 0.395 nan 8.230 nan 0.000 0.512 14 K N 0.148 120.578 120.400 0.050 0.000 3.356 14 K HA -0.222 4.098 4.320 0.000 0.000 0.270 14 K C -0.585 176.035 176.600 0.033 0.000 0.901 14 K CA 0.767 57.076 56.287 0.036 0.000 0.688 14 K CB -2.207 30.311 32.500 0.030 0.000 1.460 14 K HN 0.663 nan 8.250 nan 0.000 0.458 15 S N -2.063 113.658 115.700 0.035 0.000 2.558 15 S HA 0.558 5.028 4.470 0.000 0.000 0.277 15 S C -3.259 171.361 174.600 0.035 0.000 1.143 15 S CA -1.592 56.627 58.200 0.032 0.000 0.865 15 S CB 2.405 65.623 63.200 0.029 0.000 1.102 15 S HN -0.014 nan 8.310 nan 0.000 0.454 16 P HA 0.373 nan 4.420 nan 0.000 0.266 16 P C -0.544 176.782 177.300 0.043 0.000 1.195 16 P CA -0.203 62.921 63.100 0.039 0.000 0.768 16 P CB 0.587 32.308 31.700 0.035 0.000 0.838 17 V N 0.497 120.442 119.914 0.051 0.000 3.120 17 V HA 0.556 4.676 4.120 0.000 0.000 0.303 17 V C -0.931 175.205 176.094 0.070 0.000 1.238 17 V CA -0.964 61.370 62.300 0.058 0.000 1.008 17 V CB 2.022 33.873 31.823 0.048 0.000 1.064 17 V HN 0.249 nan 8.190 nan 0.000 0.434 18 I N 2.212 122.833 120.570 0.084 0.000 2.359 18 I HA 0.653 4.823 4.170 0.000 0.000 0.294 18 I C -0.834 175.297 176.117 0.023 0.000 0.987 18 I CA -0.974 60.372 61.300 0.078 0.000 1.225 18 I CB 2.002 40.078 38.000 0.128 0.000 1.366 18 I HN 0.489 nan 8.210 nan 0.000 0.466 19 V N 6.363 126.260 119.914 -0.029 0.000 2.380 19 V HA 0.365 4.485 4.120 0.000 0.000 0.286 19 V C -0.091 175.867 176.094 -0.227 0.000 1.015 19 V CA -0.721 61.503 62.300 -0.127 0.000 0.834 19 V CB 1.507 33.313 31.823 -0.027 0.000 1.009 19 V HN 0.677 nan 8.190 nan 0.000 0.428 20 R N 4.871 124.999 120.500 -0.620 0.000 2.308 20 R HA 0.713 5.053 4.340 0.000 0.000 0.305 20 R C -1.003 175.120 176.300 -0.294 0.000 1.053 20 R CA -0.142 55.623 56.100 -0.558 0.000 0.957 20 R CB 0.700 30.352 30.300 -1.079 0.000 1.022 20 R HN 0.706 nan 8.270 nan 0.000 0.461 21 L N 3.066 124.217 121.223 -0.120 0.000 2.304 21 L HA 0.509 4.849 4.340 0.000 0.000 0.268 21 L C 0.057 176.912 176.870 -0.025 0.000 1.010 21 L CA -1.355 53.457 54.840 -0.046 0.000 0.813 21 L CB 1.641 43.715 42.059 0.024 0.000 1.315 21 L HN 0.569 nan 8.230 nan 0.000 0.445 22 K N 0.591 120.987 120.400 -0.006 0.000 2.448 22 K HA 0.277 4.597 4.320 0.000 0.000 0.278 22 K C 0.742 177.346 176.600 0.008 0.000 1.009 22 K CA 0.787 57.077 56.287 0.005 0.000 0.995 22 K CB 0.454 32.959 32.500 0.009 0.000 0.917 22 K HN 0.915 nan 8.250 nan 0.000 0.481 23 G N 1.131 109.937 108.800 0.009 0.000 2.238 23 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 23 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 23 G C 0.702 175.604 174.900 0.004 0.000 0.996 23 G CA 0.146 45.251 45.100 0.008 0.000 0.632 23 G HN 1.169 nan 8.290 nan 0.000 0.503 24 G N -0.622 108.178 108.800 0.000 0.000 2.168 24 G HA2 -0.056 3.904 3.960 0.000 0.000 0.197 24 G HA3 -0.056 3.904 3.960 0.000 0.000 0.197 24 G C 0.174 175.062 174.900 -0.021 0.000 0.997 24 G CA 1.020 46.117 45.100 -0.005 0.000 0.658 24 G HN 1.182 nan 8.290 nan 0.000 0.513 25 R N 0.759 121.248 120.500 -0.019 0.000 2.531 25 R HA 0.652 4.992 4.340 0.000 0.000 0.273 25 R C 0.039 176.316 176.300 -0.039 0.000 1.070 25 R CA -0.070 56.011 56.100 -0.032 0.000 1.112 25 R CB 0.534 30.840 30.300 0.010 0.000 1.049 25 R HN 0.384 nan 8.270 nan 0.000 0.508 26 E N 1.623 121.768 120.200 -0.092 0.000 2.410 26 E HA 0.429 4.779 4.350 0.000 0.000 0.269 26 E C -1.511 175.004 176.600 -0.142 0.000 0.937 26 E CA -0.784 55.573 56.400 -0.071 0.000 0.793 26 E CB 1.921 31.571 29.700 -0.083 0.000 1.314 26 E HN 0.337 nan 8.360 nan 0.000 0.447 27 F N 0.360 120.268 119.950 -0.070 0.000 2.588 27 F HA 0.405 4.932 4.527 0.000 0.000 0.314 27 F C -0.590 175.191 175.800 -0.032 0.000 1.134 27 F CA -0.650 57.324 58.000 -0.044 0.000 0.961 27 F CB 1.960 40.933 39.000 -0.044 0.000 1.239 27 F HN 0.073 nan 8.300 nan 0.000 0.448 28 R N 2.354 122.941 120.500 0.146 0.000 2.435 28 R HA 0.749 5.089 4.340 0.000 0.000 0.308 28 R C -0.420 175.945 176.300 0.108 0.000 0.975 28 R CA -0.774 55.384 56.100 0.097 0.000 0.867 28 R CB 1.858 32.185 30.300 0.044 0.000 1.171 28 R HN 0.871 nan 8.270 nan 0.000 0.470 29 G N 0.644 109.505 108.800 0.101 0.000 2.663 29 G HA2 0.276 4.236 3.960 0.000 0.000 0.299 29 G HA3 0.276 4.236 3.960 0.000 0.000 0.299 29 G C -1.086 173.850 174.900 0.059 0.000 1.372 29 G CA -0.411 44.739 45.100 0.083 0.000 0.781 29 G HN 0.242 nan 8.290 nan 0.000 0.491 30 T N 0.824 115.407 114.554 0.049 0.000 2.856 30 T HA 0.380 4.730 4.350 0.000 0.000 0.292 30 T C -0.047 174.677 174.700 0.041 0.000 0.980 30 T CA -0.143 61.981 62.100 0.041 0.000 1.091 30 T CB 1.419 70.308 68.868 0.035 0.000 0.936 30 T HN 0.502 nan 8.240 nan 0.000 0.503 31 L N 3.358 124.608 121.223 0.044 0.000 2.342 31 L HA 0.288 4.628 4.340 0.000 0.000 0.285 31 L C 0.858 177.766 176.870 0.062 0.000 1.095 31 L CA 0.133 55.005 54.840 0.054 0.000 0.843 31 L CB 0.212 42.307 42.059 0.060 0.000 1.201 31 L HN 0.630 nan 8.230 nan 0.000 0.445 32 D N 2.739 123.169 120.400 0.050 0.000 2.213 32 D HA 0.245 4.885 4.640 0.000 0.000 0.205 32 D C 0.635 176.960 176.300 0.042 0.000 0.961 32 D CA 1.217 55.239 54.000 0.038 0.000 0.853 32 D CB 0.463 41.274 40.800 0.018 0.000 0.967 32 D HN 0.685 nan 8.370 nan 0.000 0.496 33 G N -2.039 106.803 108.800 0.070 0.000 2.430 33 G HA2 0.476 4.436 3.960 0.000 0.000 0.300 33 G HA3 0.476 4.436 3.960 0.000 0.000 0.300 33 G C -1.831 173.157 174.900 0.146 0.000 1.330 33 G CA -0.370 44.755 45.100 0.042 0.000 0.813 33 G HN 0.202 nan 8.290 nan 0.000 0.487 34 Y N -1.512 118.784 120.300 -0.006 0.000 2.852 34 Y HA 0.733 5.283 4.550 -0.000 0.000 0.350 34 Y C -1.397 174.505 175.900 0.003 0.000 1.272 34 Y CA -0.726 57.372 58.100 -0.004 0.000 1.086 34 Y CB 0.774 39.232 38.460 -0.004 0.000 1.408 34 Y HN 0.927 nan 8.280 nan 0.000 0.447 35 D N -0.495 120.024 120.400 0.199 0.000 2.781 35 D HA 0.388 5.028 4.640 0.000 0.000 0.295 35 D C 0.336 176.740 176.300 0.172 0.000 1.143 35 D CA -0.711 53.347 54.000 0.096 0.000 1.076 35 D CB 0.737 41.580 40.800 0.072 0.000 1.444 35 D HN 0.593 nan 8.370 nan 0.000 0.567 36 I N -0.372 120.198 120.570 0.000 0.000 2.454 36 I HA -0.204 3.966 4.170 0.000 0.000 0.254 36 I C 1.512 177.547 176.117 -0.136 0.000 1.156 36 I CA 0.830 62.072 61.300 -0.095 0.000 1.433 36 I CB -0.466 37.394 38.000 -0.233 0.000 1.082 36 I HN 0.333 nan 8.210 nan 0.000 0.432 37 H N 0.338 119.441 119.070 0.054 0.000 2.547 37 H HA 0.072 4.628 4.556 0.000 0.000 0.272 37 H C 1.429 176.778 175.328 0.036 0.000 0.989 37 H CA 0.508 56.577 56.048 0.035 0.000 1.214 37 H CB 0.159 29.934 29.762 0.022 0.000 1.389 37 H HN 0.297 nan 8.280 nan 0.000 0.577 38 M N 0.537 120.226 119.600 0.149 0.000 2.936 38 M HA -0.193 4.287 4.480 0.000 0.000 0.216 38 M C -1.025 175.332 176.300 0.094 0.000 0.544 38 M CA 0.015 55.376 55.300 0.101 0.000 0.774 38 M CB -0.773 31.858 32.600 0.050 0.000 2.799 38 M HN 0.097 nan 8.290 nan 0.000 0.474 39 N N 1.782 120.557 118.700 0.124 0.000 2.497 39 N HA 0.493 5.233 4.740 0.000 0.000 0.268 39 N C -0.522 175.031 175.510 0.071 0.000 1.171 39 N CA 0.368 53.459 53.050 0.068 0.000 0.948 39 N CB 0.662 39.188 38.487 0.064 0.000 1.069 39 N HN 0.440 nan 8.380 nan 0.000 0.460 40 L N 0.994 122.224 121.223 0.012 0.000 2.322 40 L HA 0.646 4.986 4.340 0.000 0.000 0.269 40 L C -0.250 176.602 176.870 -0.029 0.000 1.012 40 L CA -1.154 53.694 54.840 0.013 0.000 0.815 40 L CB 1.739 43.778 42.059 -0.033 0.000 1.295 40 L HN 0.049 nan 8.230 nan 0.000 0.438 41 V N 2.830 122.740 119.914 -0.005 0.000 2.531 41 V HA 0.497 4.617 4.120 0.000 0.000 0.301 41 V C -0.365 175.717 176.094 -0.020 0.000 1.034 41 V CA -0.396 61.889 62.300 -0.026 0.000 0.865 41 V CB 2.044 33.863 31.823 -0.006 0.000 0.995 41 V HN 0.481 nan 8.190 nan 0.000 0.424 42 L N 5.455 126.652 121.223 -0.044 0.000 2.365 42 L HA 0.649 4.989 4.340 0.000 0.000 0.273 42 L C -0.898 175.979 176.870 0.012 0.000 1.000 42 L CA -0.591 54.242 54.840 -0.012 0.000 0.819 42 L CB 2.238 44.282 42.059 -0.025 0.000 1.284 42 L HN 0.422 nan 8.230 nan 0.000 0.418 43 L N 2.016 123.256 121.223 0.029 0.000 2.325 43 L HA 0.414 4.754 4.340 0.000 0.000 0.278 43 L C -0.362 176.535 176.870 0.045 0.000 1.023 43 L CA -0.636 54.223 54.840 0.032 0.000 0.811 43 L CB 1.461 43.535 42.059 0.025 0.000 1.249 43 L HN 0.618 nan 8.230 nan 0.000 0.431 44 D N 1.278 121.706 120.400 0.046 0.000 2.708 44 D HA -0.165 4.475 4.640 0.000 0.000 0.236 44 D C -0.070 176.270 176.300 0.067 0.000 1.146 44 D CA 1.121 55.149 54.000 0.048 0.000 0.662 44 D CB -0.497 40.324 40.800 0.036 0.000 1.059 44 D HN 0.668 nan 8.370 nan 0.000 0.428 45 A N 1.112 123.993 122.820 0.103 0.000 2.309 45 A HA 0.528 4.848 4.320 0.000 0.000 0.298 45 A C 0.596 178.271 177.584 0.152 0.000 1.165 45 A CA -0.576 51.564 52.037 0.172 0.000 0.821 45 A CB 0.681 19.849 19.000 0.279 0.000 1.102 45 A HN 0.275 nan 8.150 nan 0.000 0.500 46 E N 2.116 122.363 120.200 0.079 0.000 2.179 46 E HA 0.479 4.829 4.350 0.000 0.000 0.275 46 E C -0.634 175.810 176.600 -0.260 0.000 0.945 46 E CA -0.694 55.679 56.400 -0.045 0.000 0.792 46 E CB 1.649 31.323 29.700 -0.042 0.000 1.125 46 E HN 0.650 nan 8.360 nan 0.000 0.397 47 E N 3.706 123.668 120.200 -0.397 0.000 2.216 47 E HA 0.366 4.716 4.350 0.000 0.000 0.279 47 E C -1.003 175.353 176.600 -0.406 0.000 0.997 47 E CA -0.612 55.340 56.400 -0.746 0.000 0.817 47 E CB 0.963 30.285 29.700 -0.630 0.000 1.096 47 E HN 0.520 nan 8.360 nan 0.000 0.393 48 I N 3.613 123.948 120.570 -0.392 0.000 2.498 48 I HA 0.246 4.416 4.170 0.000 0.000 0.290 48 I C -0.730 175.286 176.117 -0.169 0.000 1.032 48 I CA -0.855 60.320 61.300 -0.210 0.000 1.073 48 I CB 2.033 39.944 38.000 -0.148 0.000 1.251 48 I HN 0.467 nan 8.210 nan 0.000 0.426 49 Q N 4.192 123.923 119.800 -0.114 0.000 2.372 49 Q HA 0.418 4.758 4.340 0.000 0.000 0.273 49 Q C -0.304 175.665 176.000 -0.051 0.000 1.078 49 Q CA -0.408 55.348 55.803 -0.079 0.000 0.806 49 Q CB 1.517 30.212 28.738 -0.071 0.000 1.332 49 Q HN 0.483 nan 8.270 nan 0.000 0.435 50 N N 2.271 120.950 118.700 -0.035 0.000 2.686 50 N HA -0.208 4.532 4.740 0.000 0.000 0.249 50 N C -0.229 175.268 175.510 -0.022 0.000 1.082 50 N CA 1.650 54.686 53.050 -0.022 0.000 0.725 50 N CB -1.161 37.315 38.487 -0.019 0.000 1.009 50 N HN 1.060 nan 8.380 nan 0.000 0.545 51 G N -0.659 108.124 108.800 -0.028 0.000 2.422 51 G HA2 -0.077 3.883 3.960 0.000 0.000 0.290 51 G HA3 -0.077 3.883 3.960 0.000 0.000 0.290 51 G C -0.570 174.313 174.900 -0.028 0.000 1.059 51 G CA 0.460 45.546 45.100 -0.024 0.000 1.242 51 G HN 0.590 nan 8.290 nan 0.000 0.520 52 E N -0.869 119.306 120.200 -0.042 0.000 3.386 52 E HA 0.301 4.651 4.350 0.000 0.000 0.370 52 E C 0.166 176.731 176.600 -0.058 0.000 1.006 52 E CA -0.528 55.847 56.400 -0.041 0.000 0.812 52 E CB 0.837 30.518 29.700 -0.032 0.000 1.301 52 E HN 0.758 nan 8.360 nan 0.000 0.460 53 V N 4.749 124.628 119.914 -0.058 0.000 2.625 53 V HA -0.024 4.096 4.120 0.000 0.000 0.305 53 V C 1.439 177.491 176.094 -0.070 0.000 1.055 53 V CA 1.112 63.368 62.300 -0.074 0.000 1.209 53 V CB 0.383 32.172 31.823 -0.057 0.000 0.877 53 V HN 0.653 nan 8.190 nan 0.000 0.489 54 V N 2.376 122.235 119.914 -0.092 0.000 3.307 54 V HA 0.358 4.478 4.120 0.000 0.000 0.244 54 V C 0.606 176.665 176.094 -0.059 0.000 1.196 54 V CA 0.764 63.022 62.300 -0.070 0.000 1.132 54 V CB -0.436 31.343 31.823 -0.074 0.000 0.875 54 V HN 0.967 nan 8.190 nan 0.000 0.468 55 R N 0.038 120.494 120.500 -0.072 0.000 3.014 55 R HA 0.662 5.002 4.340 0.000 0.000 0.262 55 R C -1.672 174.604 176.300 -0.040 0.000 1.066 55 R CA -0.949 55.126 56.100 -0.042 0.000 0.939 55 R CB 1.093 31.378 30.300 -0.025 0.000 1.372 55 R HN 0.001 nan 8.270 nan 0.000 0.431 56 K N 0.325 120.720 120.400 -0.008 0.000 2.536 56 K HA 0.534 4.854 4.320 0.000 0.000 0.269 56 K C -1.396 175.229 176.600 0.042 0.000 0.965 56 K CA -0.745 55.549 56.287 0.012 0.000 0.860 56 K CB 2.587 35.092 32.500 0.009 0.000 1.423 56 K HN 0.586 nan 8.250 nan 0.000 0.438 57 V N -2.773 117.181 119.914 0.067 0.000 2.752 57 V HA 0.456 4.576 4.120 0.000 0.000 0.302 57 V C 0.675 176.807 176.094 0.063 0.000 1.133 57 V CA -0.663 61.681 62.300 0.073 0.000 0.919 57 V CB 1.401 33.293 31.823 0.115 0.000 1.026 57 V HN 0.854 nan 8.190 nan 0.000 0.429 58 G N 2.775 111.600 108.800 0.042 0.000 2.586 58 G HA2 0.350 4.310 3.960 0.000 0.000 0.215 58 G HA3 0.350 4.310 3.960 0.000 0.000 0.215 58 G C 0.514 175.433 174.900 0.032 0.000 1.128 58 G CA 0.906 46.026 45.100 0.033 0.000 0.774 58 G HN 1.932 nan 8.290 nan 0.000 0.543 59 S N -2.802 112.920 115.700 0.037 0.000 2.608 59 S HA 0.462 4.932 4.470 0.000 0.000 0.285 59 S C -1.647 172.961 174.600 0.014 0.000 1.108 59 S CA -0.517 57.696 58.200 0.022 0.000 0.858 59 S CB 1.874 65.080 63.200 0.010 0.000 1.077 59 S HN 0.867 nan 8.310 nan 0.000 0.450 60 V N 1.753 121.654 119.914 -0.022 0.000 2.969 60 V HA 0.713 4.833 4.120 0.000 0.000 0.304 60 V C -1.538 174.484 176.094 -0.120 0.000 1.192 60 V CA -0.459 61.799 62.300 -0.070 0.000 0.962 60 V CB 2.082 33.840 31.823 -0.108 0.000 1.045 60 V HN 1.125 nan 8.190 nan 0.000 0.428 61 V N 7.737 127.588 119.914 -0.106 0.000 2.328 61 V HA 0.536 4.656 4.120 0.000 0.000 0.278 61 V C -0.041 175.973 176.094 -0.134 0.000 1.021 61 V CA -0.267 61.974 62.300 -0.099 0.000 0.838 61 V CB 1.302 33.091 31.823 -0.057 0.000 0.999 61 V HN 0.666 nan 8.190 nan 0.000 0.447 62 I N 5.285 125.756 120.570 -0.164 0.000 2.412 62 I HA 0.507 4.677 4.170 0.000 0.000 0.296 62 I C 0.502 176.565 176.117 -0.089 0.000 0.987 62 I CA -0.761 60.436 61.300 -0.172 0.000 1.180 62 I CB 1.261 39.099 38.000 -0.270 0.000 1.340 62 I HN 0.352 nan 8.210 nan 0.000 0.455 63 R N 3.773 124.232 120.500 -0.067 0.000 2.370 63 R HA 0.115 4.455 4.340 0.000 0.000 0.309 63 R C 1.227 177.513 176.300 -0.023 0.000 1.059 63 R CA 0.059 56.137 56.100 -0.037 0.000 0.981 63 R CB 1.056 31.334 30.300 -0.037 0.000 0.972 63 R HN 0.983 nan 8.270 nan 0.000 0.437 64 G N 2.654 111.459 108.800 0.007 0.000 2.475 64 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 64 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 64 G C 1.102 176.011 174.900 0.014 0.000 1.125 64 G CA 0.586 45.698 45.100 0.020 0.000 0.755 64 G HN 0.666 nan 8.290 nan 0.000 0.565 65 D N 0.767 121.174 120.400 0.013 0.000 2.190 65 D HA -0.157 4.483 4.640 0.000 0.000 0.200 65 D C 2.422 178.724 176.300 0.004 0.000 0.992 65 D CA 1.860 55.866 54.000 0.010 0.000 0.854 65 D CB -0.137 40.662 40.800 -0.001 0.000 0.936 65 D HN 0.456 nan 8.370 nan 0.000 0.462 66 T N -2.186 112.364 114.554 -0.006 0.000 3.086 66 T HA 0.199 4.549 4.350 0.000 0.000 0.250 66 T C 0.850 175.542 174.700 -0.013 0.000 1.074 66 T CA -0.415 61.681 62.100 -0.006 0.000 0.988 66 T CB 0.275 69.139 68.868 -0.007 0.000 0.988 66 T HN -0.185 nan 8.240 nan 0.000 0.530 67 V N 2.041 121.945 119.914 -0.018 0.000 2.614 67 V HA 0.208 4.328 4.120 0.000 0.000 0.291 67 V C 1.387 177.472 176.094 -0.014 0.000 1.049 67 V CA -0.256 62.024 62.300 -0.033 0.000 1.038 67 V CB 1.478 33.283 31.823 -0.031 0.000 0.980 67 V HN 0.213 nan 8.190 nan 0.000 0.481 68 V N 4.319 124.208 119.914 -0.042 0.000 2.581 68 V HA 0.276 4.396 4.120 0.000 0.000 0.240 68 V C 0.162 176.344 176.094 0.147 0.000 1.054 68 V CA 1.050 63.371 62.300 0.035 0.000 1.076 68 V CB 0.215 32.054 31.823 0.027 0.000 0.748 68 V HN 0.860 nan 8.190 nan 0.000 0.474 69 F N -2.142 117.814 119.950 0.010 0.000 2.703 69 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 69 F C -1.539 174.263 175.800 0.003 0.000 1.126 69 F CA -1.425 56.575 58.000 0.002 0.000 0.959 69 F CB 1.101 40.101 39.000 0.001 0.000 1.297 69 F HN -0.292 nan 8.300 nan 0.000 0.441 70 V N 1.968 122.052 119.914 0.284 0.000 2.555 70 V HA 0.802 4.922 4.120 0.000 0.000 0.302 70 V C -0.689 175.563 176.094 0.264 0.000 1.038 70 V CA -0.516 61.882 62.300 0.163 0.000 0.887 70 V CB 1.496 33.344 31.823 0.042 0.000 0.991 70 V HN 0.980 nan 8.190 nan 0.000 0.434 71 S N 5.028 120.868 115.700 0.234 0.000 2.546 71 S HA 0.631 5.101 4.470 0.000 0.000 0.272 71 S C -2.981 171.684 174.600 0.109 0.000 1.140 71 S CA -1.171 57.136 58.200 0.178 0.000 0.920 71 S CB 2.538 65.884 63.200 0.244 0.000 1.083 71 S HN 0.585 nan 8.310 nan 0.000 0.476 72 P HA 0.227 nan 4.420 nan 0.000 0.268 72 P C -0.285 177.047 177.300 0.054 0.000 1.205 72 P CA -0.109 63.020 63.100 0.048 0.000 0.771 72 P CB 0.413 32.130 31.700 0.030 0.000 0.858 73 A N 0.000 122.849 122.820 0.049 0.000 0.000 73 A HA 0.000 4.320 4.320 0.000 0.000 0.000 73 A CA 0.000 52.065 52.037 0.046 0.000 0.000 73 A CB 0.000 19.025 19.000 0.042 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000