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 1d7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.523 174.900 -0.628 0.000 0.946 1 G CA 0.000 44.438 45.100 -1.104 0.000 0.502 2 V N 0.159 119.851 119.914 -0.370 0.000 2.656 2 V HA 0.799 4.919 4.120 0.000 0.000 0.307 2 V C -0.690 175.370 176.094 -0.058 0.000 1.051 2 V CA -0.485 61.745 62.300 -0.116 0.000 0.893 2 V CB 1.543 33.369 31.823 0.004 0.000 0.999 2 V HN 0.998 nan 8.190 nan 0.000 0.426 3 Q N 4.589 124.379 119.800 -0.017 0.000 2.293 3 Q HA 0.704 5.044 4.340 0.000 0.000 0.261 3 Q C -1.813 174.199 176.000 0.020 0.000 0.960 3 Q CA -0.623 55.178 55.803 -0.002 0.000 0.882 3 Q CB 2.080 30.818 28.738 0.001 0.000 1.275 3 Q HN 0.706 nan 8.270 nan 0.000 0.445 4 V N 4.126 124.052 119.914 0.019 0.000 2.384 4 V HA 0.403 4.523 4.120 0.000 0.000 0.287 4 V C -0.704 175.405 176.094 0.025 0.000 1.020 4 V CA -0.601 61.714 62.300 0.024 0.000 0.850 4 V CB 1.485 33.324 31.823 0.026 0.000 0.987 4 V HN 0.845 nan 8.190 nan 0.000 0.436 5 E N 2.286 122.502 120.200 0.027 0.000 2.199 5 E HA 0.449 4.799 4.350 0.000 0.000 0.265 5 E C -0.662 175.952 176.600 0.023 0.000 0.882 5 E CA -0.655 55.759 56.400 0.024 0.000 0.759 5 E CB 2.058 31.773 29.700 0.025 0.000 1.148 5 E HN 0.632 nan 8.360 nan 0.000 0.412 6 T N 2.760 117.327 114.554 0.021 0.000 2.919 6 T HA 0.176 4.526 4.350 0.000 0.000 0.302 6 T C 1.064 175.773 174.700 0.015 0.000 1.031 6 T CA 0.181 62.291 62.100 0.017 0.000 1.127 6 T CB 0.564 69.443 68.868 0.018 0.000 0.952 6 T HN 0.421 nan 8.240 nan 0.000 0.540 7 I N 0.901 121.479 120.570 0.012 0.000 3.565 7 I HA 0.123 4.293 4.170 0.000 0.000 0.287 7 I C 0.857 176.978 176.117 0.007 0.000 1.193 7 I CA 0.068 61.374 61.300 0.011 0.000 1.402 7 I CB 0.617 38.625 38.000 0.014 0.000 1.284 7 I HN 0.634 nan 8.210 nan 0.000 0.454 8 S N 1.844 117.547 115.700 0.004 0.000 2.546 8 S HA 0.521 4.991 4.470 0.000 0.000 0.272 8 S C -2.953 171.644 174.600 -0.006 0.000 1.140 8 S CA -1.318 56.882 58.200 -0.000 0.000 0.920 8 S CB 2.048 65.248 63.200 -0.000 0.000 1.083 8 S HN -0.159 nan 8.310 nan 0.000 0.476 9 P HA 0.364 nan 4.420 nan 0.000 0.272 9 P C 0.451 177.730 177.300 -0.034 0.000 1.223 9 P CA 0.098 63.189 63.100 -0.016 0.000 0.784 9 P CB 0.665 32.359 31.700 -0.010 0.000 0.923 10 G N 1.278 110.043 108.800 -0.057 0.000 2.736 10 G HA2 0.206 4.166 3.960 0.000 0.000 0.229 10 G HA3 0.206 4.166 3.960 0.000 0.000 0.229 10 G C 0.450 175.295 174.900 -0.093 0.000 1.380 10 G CA -0.265 44.782 45.100 -0.088 0.000 1.040 10 G HN 0.504 nan 8.290 nan 0.000 0.568 11 D N -1.704 118.621 120.400 -0.125 0.000 2.363 11 D HA 0.125 4.765 4.640 0.000 0.000 0.220 11 D C 1.704 177.944 176.300 -0.101 0.000 0.994 11 D CA 0.945 54.883 54.000 -0.102 0.000 0.890 11 D CB -0.497 40.243 40.800 -0.100 0.000 0.906 11 D HN 1.139 nan 8.370 nan 0.000 0.530 12 G N 0.603 109.310 108.800 -0.155 0.000 2.187 12 G HA2 -0.394 3.566 3.960 0.000 0.000 0.261 12 G HA3 -0.394 3.566 3.960 0.000 0.000 0.261 12 G C 1.060 175.950 174.900 -0.016 0.000 1.000 12 G CA 0.737 45.788 45.100 -0.081 0.000 0.718 12 G HN 0.523 nan 8.290 nan 0.000 0.519 13 R N -1.793 118.614 120.500 -0.154 0.000 2.716 13 R HA 0.131 4.471 4.340 0.000 0.000 0.186 13 R C 0.190 176.475 176.300 -0.026 0.000 0.830 13 R CA 0.597 56.709 56.100 0.021 0.000 1.059 13 R CB 0.310 30.617 30.300 0.013 0.000 1.531 13 R HN 0.243 nan 8.270 nan 0.000 0.633 14 T N 2.438 116.846 114.554 -0.243 0.000 2.747 14 T HA 0.403 4.753 4.350 0.000 0.000 0.301 14 T C -0.787 173.700 174.700 -0.354 0.000 0.952 14 T CA 0.049 62.046 62.100 -0.172 0.000 0.983 14 T CB 0.115 68.902 68.868 -0.135 0.000 0.930 14 T HN -0.099 nan 8.240 nan 0.000 0.494 15 F N 3.597 123.535 119.950 -0.021 0.000 2.480 15 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 15 F C -2.087 173.696 175.800 -0.028 0.000 1.091 15 F CA -2.908 55.079 58.000 -0.022 0.000 0.972 15 F CB 1.155 40.147 39.000 -0.013 0.000 1.150 15 F HN 0.303 nan 8.300 nan 0.000 0.467 16 P HA 0.104 nan 4.420 nan 0.000 0.268 16 P C -0.901 176.436 177.300 0.061 0.000 1.204 16 P CA -0.221 62.905 63.100 0.043 0.000 0.768 16 P CB 0.576 32.280 31.700 0.007 0.000 0.842 17 K N 2.831 123.247 120.400 0.026 0.000 2.221 17 K HA 0.429 4.749 4.320 0.000 0.000 0.243 17 K C 0.110 176.715 176.600 0.009 0.000 0.968 17 K CA -1.019 55.283 56.287 0.024 0.000 0.846 17 K CB 1.010 33.521 32.500 0.019 0.000 1.141 17 K HN 0.246 nan 8.250 nan 0.000 0.434 18 R N 0.114 120.624 120.500 0.017 0.000 2.538 18 R HA 0.146 4.486 4.340 0.000 0.000 0.282 18 R C 1.216 177.517 176.300 0.002 0.000 1.009 18 R CA 0.990 57.100 56.100 0.017 0.000 1.063 18 R CB -1.074 29.237 30.300 0.019 0.000 0.945 18 R HN 0.987 nan 8.270 nan 0.000 0.414 19 G N 1.540 110.338 108.800 -0.003 0.000 2.254 19 G HA2 -0.256 3.704 3.960 0.000 0.000 0.225 19 G HA3 -0.256 3.704 3.960 0.000 0.000 0.225 19 G C 0.026 174.903 174.900 -0.038 0.000 1.003 19 G CA -0.205 44.887 45.100 -0.014 0.000 0.622 19 G HN 0.531 nan 8.290 nan 0.000 0.507 20 Q N 0.803 120.570 119.800 -0.055 0.000 2.306 20 Q HA 0.527 4.867 4.340 0.000 0.000 0.241 20 Q C -0.415 175.491 176.000 -0.157 0.000 0.948 20 Q CA 0.248 55.998 55.803 -0.089 0.000 0.886 20 Q CB 0.916 29.604 28.738 -0.084 0.000 1.227 20 Q HN 0.187 nan 8.270 nan 0.000 0.457 21 T N 1.699 116.148 114.554 -0.175 0.000 2.733 21 T HA 0.237 4.587 4.350 0.000 0.000 0.294 21 T C -0.454 174.049 174.700 -0.328 0.000 0.956 21 T CA -0.458 61.489 62.100 -0.255 0.000 0.987 21 T CB 0.022 68.783 68.868 -0.177 0.000 0.920 21 T HN 0.540 nan 8.240 nan 0.000 0.470 22 C N 4.079 123.035 119.300 -0.574 0.000 2.369 22 C HA 0.527 4.988 4.460 0.000 0.000 0.358 22 C C 0.599 175.357 174.990 -0.387 0.000 1.274 22 C CA -0.973 57.726 59.018 -0.532 0.000 1.935 22 C CB -0.191 27.070 27.740 -0.798 0.000 2.431 22 C HN 0.624 nan 8.230 nan 0.000 0.545 23 V N 5.358 125.153 119.914 -0.199 0.000 2.328 23 V HA 0.562 4.682 4.120 0.000 0.000 0.278 23 V C 0.195 176.272 176.094 -0.028 0.000 1.021 23 V CA -0.072 62.164 62.300 -0.105 0.000 0.838 23 V CB 0.932 32.694 31.823 -0.101 0.000 0.999 23 V HN 0.816 nan 8.190 nan 0.000 0.447 24 V N 1.903 121.878 119.914 0.101 0.000 3.126 24 V HA 0.729 4.849 4.120 0.000 0.000 0.314 24 V C -1.030 175.207 176.094 0.239 0.000 1.138 24 V CA -0.705 61.700 62.300 0.175 0.000 1.034 24 V CB 2.521 34.500 31.823 0.260 0.000 1.075 24 V HN 0.730 nan 8.190 nan 0.000 0.442 25 H N 1.764 120.980 119.070 0.243 0.000 2.538 25 H HA 0.774 5.330 4.556 -0.000 0.000 0.353 25 H C -1.311 174.170 175.328 0.256 0.000 1.109 25 H CA -0.252 55.915 56.048 0.199 0.000 1.192 25 H CB 1.702 31.515 29.762 0.085 0.000 1.555 25 H HN 0.933 nan 8.280 nan 0.000 0.518 26 Y N -0.502 120.008 120.300 0.350 0.000 2.625 26 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 26 Y C -1.381 174.638 175.900 0.199 0.000 1.123 26 Y CA -0.882 57.386 58.100 0.280 0.000 1.046 26 Y CB 1.315 40.044 38.460 0.447 0.000 1.299 26 Y HN 0.377 nan 8.280 nan 0.000 0.464 27 T N 1.911 116.619 114.554 0.256 0.000 2.937 27 T HA 0.618 4.968 4.350 0.000 0.000 0.297 27 T C -0.387 174.334 174.700 0.036 0.000 0.991 27 T CA -0.464 61.652 62.100 0.026 0.000 0.990 27 T CB 1.241 70.073 68.868 -0.059 0.000 0.991 27 T HN 1.127 nan 8.240 nan 0.000 0.440 28 G N 2.829 111.441 108.800 -0.314 0.000 2.356 28 G HA2 0.720 4.680 3.960 0.000 0.000 0.322 28 G HA3 0.720 4.680 3.960 0.000 0.000 0.322 28 G C -0.800 173.486 174.900 -1.023 0.000 1.125 28 G CA -0.560 43.867 45.100 -1.121 0.000 0.885 28 G HN 0.588 nan 8.290 nan 0.000 0.467 29 M N 1.020 120.270 119.600 -0.583 0.000 2.593 29 M HA 0.442 4.922 4.480 0.000 0.000 0.290 29 M C -0.386 175.983 176.300 0.115 0.000 1.244 29 M CA -0.592 54.628 55.300 -0.133 0.000 0.857 29 M CB 2.630 35.172 32.600 -0.097 0.000 1.738 29 M HN 0.232 nan 8.290 nan 0.000 0.461 30 L N 0.612 121.938 121.223 0.172 0.000 2.469 30 L HA 0.318 4.658 4.340 0.000 0.000 0.253 30 L C 1.264 178.177 176.870 0.071 0.000 1.143 30 L CA -0.418 54.499 54.840 0.129 0.000 0.804 30 L CB 0.464 42.578 42.059 0.093 0.000 1.214 30 L HN 0.777 nan 8.230 nan 0.000 0.476 31 E N 0.651 120.887 120.200 0.060 0.000 2.136 31 E HA -0.293 4.057 4.350 0.000 0.000 0.202 31 E C 1.390 178.011 176.600 0.034 0.000 1.019 31 E CA 1.939 58.367 56.400 0.046 0.000 0.819 31 E CB -0.109 29.617 29.700 0.043 0.000 0.739 31 E HN 0.764 nan 8.360 nan 0.000 0.458 32 D N -1.210 119.209 120.400 0.032 0.000 2.264 32 D HA -0.097 4.543 4.640 0.000 0.000 0.208 32 D C 1.399 177.710 176.300 0.019 0.000 0.966 32 D CA 1.264 55.278 54.000 0.023 0.000 0.864 32 D CB 0.303 41.116 40.800 0.021 0.000 0.933 32 D HN 0.342 nan 8.370 nan 0.000 0.499 33 G N 0.876 109.689 108.800 0.022 0.000 2.205 33 G HA2 -0.235 3.725 3.960 0.000 0.000 0.180 33 G HA3 -0.235 3.725 3.960 0.000 0.000 0.180 33 G C 0.091 174.996 174.900 0.008 0.000 1.004 33 G CA 0.034 45.139 45.100 0.010 0.000 0.670 33 G HN 0.534 nan 8.290 nan 0.000 0.496 34 K N 1.454 121.870 120.400 0.027 0.000 2.383 34 K HA 0.359 4.679 4.320 0.000 0.000 0.286 34 K C 0.593 177.221 176.600 0.047 0.000 1.051 34 K CA -0.431 55.876 56.287 0.035 0.000 0.974 34 K CB 0.362 32.891 32.500 0.048 0.000 0.968 34 K HN 0.204 nan 8.250 nan 0.000 0.475 35 K N 4.863 125.265 120.400 0.003 0.000 2.298 35 K HA 0.030 4.350 4.320 0.000 0.000 0.280 35 K C 0.163 176.780 176.600 0.028 0.000 1.032 35 K CA -0.195 56.057 56.287 -0.057 0.000 0.958 35 K CB 0.353 32.803 32.500 -0.083 0.000 0.978 35 K HN 0.686 nan 8.250 nan 0.000 0.472 36 F N 0.504 120.419 119.950 -0.058 0.000 2.752 36 F HA 0.417 4.944 4.527 0.000 0.000 0.310 36 F C -0.319 175.459 175.800 -0.036 0.000 1.097 36 F CA -0.734 57.233 58.000 -0.055 0.000 1.238 36 F CB 0.686 39.642 39.000 -0.073 0.000 1.061 36 F HN 0.388 nan 8.300 nan 0.000 0.591 37 D N 0.115 120.317 120.400 -0.330 0.000 2.706 37 D HA 0.446 5.086 4.640 0.000 0.000 0.225 37 D C -1.634 174.535 176.300 -0.218 0.000 1.241 37 D CA -0.198 53.715 54.000 -0.144 0.000 0.784 37 D CB 2.395 43.230 40.800 0.060 0.000 1.521 37 D HN 0.033 nan 8.370 nan 0.000 0.461 38 S N 0.748 116.310 115.700 -0.231 0.000 2.584 38 S HA 0.317 4.787 4.470 0.000 0.000 0.282 38 S C 0.634 174.986 174.600 -0.414 0.000 1.138 38 S CA 0.151 58.113 58.200 -0.396 0.000 0.987 38 S CB 0.573 63.626 63.200 -0.245 0.000 1.137 38 S HN 0.464 nan 8.310 nan 0.000 0.457 39 S N 4.680 119.978 115.700 -0.671 0.000 2.447 39 S HA -0.040 4.430 4.470 0.000 0.000 0.233 39 S C 1.634 176.182 174.600 -0.088 0.000 1.006 39 S CA 0.359 58.415 58.200 -0.240 0.000 0.957 39 S CB -0.300 62.882 63.200 -0.031 0.000 0.773 39 S HN 0.771 nan 8.310 nan 0.000 0.507 40 R N 1.363 121.711 120.500 -0.253 0.000 2.092 40 R HA -0.007 4.333 4.340 0.000 0.000 0.231 40 R C 1.569 177.758 176.300 -0.184 0.000 1.119 40 R CA 1.477 57.370 56.100 -0.346 0.000 0.970 40 R CB -0.401 29.682 30.300 -0.361 0.000 0.864 40 R HN 0.428 nan 8.270 nan 0.000 0.440 41 D N 0.445 120.759 120.400 -0.144 0.000 2.178 41 D HA -0.111 4.529 4.640 0.000 0.000 0.202 41 D C 1.624 177.892 176.300 -0.053 0.000 0.974 41 D CA 1.128 55.074 54.000 -0.091 0.000 0.841 41 D CB -0.022 40.727 40.800 -0.084 0.000 0.953 41 D HN 0.236 nan 8.370 nan 0.000 0.478 42 R N 0.189 120.667 120.500 -0.037 0.000 2.297 42 R HA 0.060 4.400 4.340 0.000 0.000 0.197 42 R C 0.363 176.685 176.300 0.036 0.000 0.943 42 R CA 0.083 56.187 56.100 0.007 0.000 1.038 42 R CB -0.272 30.045 30.300 0.029 0.000 0.957 42 R HN 0.014 nan 8.270 nan 0.000 0.484 43 N N 1.205 119.925 118.700 0.033 0.000 2.714 43 N HA -0.224 4.516 4.740 0.000 0.000 0.252 43 N C -1.256 174.349 175.510 0.157 0.000 1.014 43 N CA 0.910 54.006 53.050 0.077 0.000 0.735 43 N CB -0.428 38.080 38.487 0.034 0.000 0.924 43 N HN 0.128 nan 8.380 nan 0.000 0.540 44 K N -0.035 120.504 120.400 0.232 0.000 2.615 44 K HA 0.535 4.855 4.320 0.000 0.000 0.249 44 K C -2.986 173.732 176.600 0.196 0.000 0.977 44 K CA -1.822 54.569 56.287 0.174 0.000 0.833 44 K CB 1.603 34.179 32.500 0.126 0.000 1.208 44 K HN -0.132 nan 8.250 nan 0.000 0.443 45 P HA 0.125 nan 4.420 nan 0.000 0.269 45 P C -1.164 176.237 177.300 0.168 0.000 1.215 45 P CA -0.167 62.822 63.100 -0.184 0.000 0.780 45 P CB 0.295 31.815 31.700 -0.300 0.000 0.898 46 F N 2.342 122.382 119.950 0.151 0.000 2.421 46 F HA 0.435 4.962 4.527 -0.000 0.000 0.337 46 F C -0.010 175.953 175.800 0.271 0.000 1.105 46 F CA -0.583 57.591 58.000 0.290 0.000 1.049 46 F CB 1.138 40.474 39.000 0.561 0.000 1.139 46 F HN 0.076 nan 8.300 nan 0.000 0.479 47 K N 6.992 127.088 120.400 -0.507 0.000 2.324 47 K HA 0.544 4.864 4.320 0.000 0.000 0.253 47 K C -1.620 174.644 176.600 -0.561 0.000 0.932 47 K CA -0.776 55.256 56.287 -0.426 0.000 0.799 47 K CB 2.483 34.851 32.500 -0.220 0.000 1.154 47 K HN 0.622 nan 8.250 nan 0.000 0.425 48 F N -0.824 118.856 119.950 -0.449 0.000 2.641 48 F HA 0.475 5.002 4.527 0.000 0.000 0.308 48 F C -1.103 174.627 175.800 -0.117 0.000 1.105 48 F CA -1.352 56.479 58.000 -0.282 0.000 0.964 48 F CB 1.367 40.245 39.000 -0.203 0.000 1.294 48 F HN 0.371 nan 8.300 nan 0.000 0.442 49 M N 5.019 124.630 119.600 0.018 0.000 2.108 49 M HA 0.414 4.894 4.480 0.000 0.000 0.354 49 M C -1.123 175.234 176.300 0.095 0.000 1.229 49 M CA -0.604 54.668 55.300 -0.047 0.000 1.081 49 M CB 0.880 33.475 32.600 -0.008 0.000 1.606 49 M HN 0.825 nan 8.290 nan 0.000 0.467 50 L N 5.314 126.534 121.223 -0.004 0.000 2.490 50 L HA 0.149 4.489 4.340 0.000 0.000 0.274 50 L C 1.189 178.121 176.870 0.102 0.000 1.201 50 L CA 1.393 56.310 54.840 0.128 0.000 0.869 50 L CB 0.567 42.655 42.059 0.048 0.000 1.123 50 L HN 1.125 nan 8.230 nan 0.000 0.484 51 G N 2.707 111.581 108.800 0.123 0.000 2.241 51 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 51 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 51 G C 1.018 175.953 174.900 0.059 0.000 0.998 51 G CA 0.013 45.155 45.100 0.071 0.000 0.621 51 G HN 0.584 nan 8.290 nan 0.000 0.519 52 K N 0.754 121.201 120.400 0.077 0.000 2.487 52 K HA 0.165 4.485 4.320 0.000 0.000 0.192 52 K C 1.284 177.913 176.600 0.048 0.000 1.027 52 K CA 0.796 57.117 56.287 0.058 0.000 1.054 52 K CB -0.030 32.509 32.500 0.064 0.000 0.824 52 K HN 0.760 nan 8.250 nan 0.000 0.510 53 Q N 0.491 120.321 119.800 0.050 0.000 2.453 53 Q HA -0.202 4.138 4.340 0.000 0.000 0.294 53 Q C 0.153 176.152 176.000 -0.001 0.000 1.295 53 Q CA 1.000 56.809 55.803 0.010 0.000 0.853 53 Q CB -1.449 27.283 28.738 -0.010 0.000 1.193 53 Q HN 0.563 nan 8.270 nan 0.000 0.461 54 E N -1.053 119.162 120.200 0.026 0.000 2.474 54 E HA 0.191 4.541 4.350 0.000 0.000 0.195 54 E C 0.661 177.228 176.600 -0.055 0.000 1.039 54 E CA 0.628 57.041 56.400 0.022 0.000 0.881 54 E CB 0.545 30.296 29.700 0.085 0.000 0.970 54 E HN 0.318 nan 8.360 nan 0.000 0.486 55 V N -1.341 118.475 119.914 -0.163 0.000 3.160 55 V HA 0.505 4.625 4.120 0.000 0.000 0.310 55 V C 0.228 176.123 176.094 -0.331 0.000 1.181 55 V CA -1.598 60.474 62.300 -0.380 0.000 1.047 55 V CB 1.549 32.973 31.823 -0.665 0.000 1.068 55 V HN 0.193 nan 8.190 nan 0.000 0.441 56 I N -1.007 119.276 120.570 -0.477 0.000 2.892 56 I HA 0.336 4.506 4.170 0.000 0.000 0.287 56 I C 1.700 177.706 176.117 -0.186 0.000 1.205 56 I CA -0.165 60.908 61.300 -0.380 0.000 1.409 56 I CB 0.304 37.976 38.000 -0.546 0.000 1.367 56 I HN 0.888 nan 8.210 nan 0.000 0.597 57 R N 3.476 123.881 120.500 -0.158 0.000 2.119 57 R HA -0.168 4.172 4.340 0.000 0.000 0.246 57 R C 2.070 178.408 176.300 0.064 0.000 1.146 57 R CA 2.190 58.222 56.100 -0.113 0.000 0.962 57 R CB -0.829 29.278 30.300 -0.322 0.000 0.863 57 R HN 1.046 nan 8.270 nan 0.000 0.442 58 G N -0.503 108.404 108.800 0.178 0.000 2.450 58 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 58 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 58 G C 0.757 175.794 174.900 0.228 0.000 1.130 58 G CA 0.671 45.948 45.100 0.294 0.000 0.760 58 G HN 0.397 nan 8.290 nan 0.000 0.557 59 W N 0.929 122.141 121.300 -0.146 0.000 2.443 59 W HA 0.184 4.844 4.660 0.000 0.000 0.296 59 W C 2.584 179.071 176.519 -0.054 0.000 1.202 59 W CA 0.694 57.919 57.345 -0.199 0.000 1.312 59 W CB -0.160 29.032 29.460 -0.447 0.000 1.120 59 W HN 0.164 nan 8.180 nan 0.000 0.536 60 E N 0.255 120.567 120.200 0.186 0.000 2.085 60 E HA -0.214 4.136 4.350 0.000 0.000 0.194 60 E C 1.703 178.393 176.600 0.149 0.000 0.994 60 E CA 1.669 58.174 56.400 0.174 0.000 0.801 60 E CB -0.344 29.413 29.700 0.096 0.000 0.743 60 E HN 0.512 nan 8.360 nan 0.000 0.453 61 E N -0.480 119.803 120.200 0.139 0.000 2.190 61 E HA -0.004 4.346 4.350 0.000 0.000 0.191 61 E C 2.089 178.753 176.600 0.106 0.000 0.978 61 E CA 0.596 57.075 56.400 0.132 0.000 0.839 61 E CB 0.053 29.864 29.700 0.185 0.000 0.787 61 E HN 0.234 nan 8.360 nan 0.000 0.473 62 G N 0.883 109.736 108.800 0.089 0.000 2.396 62 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 62 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 62 G C 1.687 176.598 174.900 0.018 0.000 1.166 62 G CA 0.174 45.296 45.100 0.038 0.000 0.793 62 G HN 0.071 nan 8.290 nan 0.000 0.533 63 V N 1.556 121.476 119.914 0.009 0.000 2.626 63 V HA -0.025 4.095 4.120 0.000 0.000 0.252 63 V C 3.151 179.294 176.094 0.082 0.000 1.067 63 V CA 1.577 63.889 62.300 0.019 0.000 1.081 63 V CB -0.373 31.498 31.823 0.081 0.000 0.686 63 V HN 0.430 nan 8.190 nan 0.000 0.468 64 A N -0.723 122.163 122.820 0.109 0.000 2.172 64 A HA -0.173 4.147 4.320 0.000 0.000 0.216 64 A C 2.011 179.697 177.584 0.169 0.000 1.154 64 A CA 1.107 53.218 52.037 0.124 0.000 0.701 64 A CB -0.285 18.775 19.000 0.099 0.000 0.789 64 A HN 0.648 nan 8.150 nan 0.000 0.465 65 Q N -1.074 118.817 119.800 0.152 0.000 2.319 65 Q HA 0.318 4.659 4.340 0.000 0.000 0.202 65 Q C -0.033 176.153 176.000 0.310 0.000 0.896 65 Q CA -0.130 55.787 55.803 0.189 0.000 0.942 65 Q CB 0.319 29.114 28.738 0.094 0.000 1.083 65 Q HN 0.632 nan 8.270 nan 0.000 0.510 66 M N 0.522 120.249 119.600 0.211 0.000 2.444 66 M HA 0.280 4.760 4.480 0.000 0.000 0.319 66 M C -0.037 176.197 176.300 -0.109 0.000 1.183 66 M CA -0.545 54.800 55.300 0.074 0.000 1.032 66 M CB 1.815 34.412 32.600 -0.004 0.000 1.569 66 M HN -0.072 nan 8.290 nan 0.000 0.468 67 S N 0.316 115.825 115.700 -0.319 0.000 2.621 67 S HA 0.625 5.095 4.470 0.000 0.000 0.302 67 S C -0.381 174.040 174.600 -0.298 0.000 1.093 67 S CA -1.084 56.761 58.200 -0.592 0.000 1.017 67 S CB 1.279 63.958 63.200 -0.868 0.000 1.077 67 S HN 0.456 nan 8.310 nan 0.000 0.517 68 V N 2.280 122.034 119.914 -0.266 0.000 2.584 68 V HA 0.377 4.497 4.120 0.000 0.000 0.303 68 V C 1.726 177.744 176.094 -0.126 0.000 1.035 68 V CA 1.619 63.822 62.300 -0.161 0.000 1.172 68 V CB -0.502 31.240 31.823 -0.134 0.000 0.896 68 V HN 1.598 nan 8.190 nan 0.000 0.486 69 G N 3.062 111.810 108.800 -0.087 0.000 2.213 69 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 69 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 69 G C 0.310 175.180 174.900 -0.050 0.000 0.991 69 G CA 0.361 45.426 45.100 -0.059 0.000 0.629 69 G HN 0.794 nan 8.290 nan 0.000 0.517 70 Q N 0.377 120.136 119.800 -0.068 0.000 2.340 70 Q HA 0.554 4.894 4.340 0.000 0.000 0.249 70 Q C 0.236 176.220 176.000 -0.026 0.000 0.957 70 Q CA -0.475 55.299 55.803 -0.049 0.000 0.882 70 Q CB 0.459 29.159 28.738 -0.064 0.000 1.235 70 Q HN 0.461 nan 8.270 nan 0.000 0.439 71 R N 1.698 122.192 120.500 -0.010 0.000 2.480 71 R HA 0.714 5.054 4.340 0.000 0.000 0.306 71 R C -1.937 174.366 176.300 0.005 0.000 0.958 71 R CA -0.213 55.890 56.100 0.005 0.000 0.861 71 R CB 1.516 31.825 30.300 0.014 0.000 1.171 71 R HN 0.648 nan 8.270 nan 0.000 0.445 72 A N 3.709 126.533 122.820 0.007 0.000 2.556 72 A HA 0.449 4.769 4.320 0.000 0.000 0.294 72 A C -1.566 176.034 177.584 0.027 0.000 1.091 72 A CA -0.884 51.160 52.037 0.012 0.000 0.704 72 A CB 1.764 20.767 19.000 0.004 0.000 1.300 72 A HN 0.677 nan 8.150 nan 0.000 0.406 73 K N 1.682 122.104 120.400 0.038 0.000 2.240 73 K HA 0.625 4.945 4.320 0.000 0.000 0.271 73 K C -1.426 175.216 176.600 0.070 0.000 1.018 73 K CA -0.308 56.017 56.287 0.063 0.000 0.874 73 K CB 0.439 32.971 32.500 0.053 0.000 1.098 73 K HN 0.630 nan 8.250 nan 0.000 0.458 74 L N 3.881 125.171 121.223 0.112 0.000 2.282 74 L HA 0.332 4.672 4.340 0.000 0.000 0.288 74 L C -0.241 176.739 176.870 0.183 0.000 1.033 74 L CA -0.751 54.160 54.840 0.119 0.000 0.807 74 L CB 1.839 43.953 42.059 0.091 0.000 1.209 74 L HN 0.633 nan 8.230 nan 0.000 0.423 75 T N 4.784 119.414 114.554 0.126 0.000 2.758 75 T HA 0.602 4.952 4.350 0.000 0.000 0.285 75 T C -0.089 174.682 174.700 0.119 0.000 0.981 75 T CA -0.199 61.976 62.100 0.125 0.000 0.965 75 T CB 0.814 69.725 68.868 0.072 0.000 0.927 75 T HN 0.282 nan 8.240 nan 0.000 0.448 76 I N 2.983 123.660 120.570 0.177 0.000 2.465 76 I HA 0.356 4.526 4.170 0.000 0.000 0.291 76 I C 0.731 176.923 176.117 0.125 0.000 1.014 76 I CA -0.936 60.458 61.300 0.156 0.000 1.093 76 I CB 1.981 40.146 38.000 0.276 0.000 1.267 76 I HN 0.597 nan 8.210 nan 0.000 0.431 77 S N 4.923 120.654 115.700 0.053 0.000 2.603 77 S HA 0.324 4.794 4.470 0.000 0.000 0.268 77 S C -1.974 172.706 174.600 0.134 0.000 1.317 77 S CA -1.050 57.191 58.200 0.068 0.000 1.012 77 S CB 1.093 64.295 63.200 0.004 0.000 0.926 77 S HN 0.385 nan 8.310 nan 0.000 0.539 78 P HA -0.214 nan 4.420 nan 0.000 0.216 78 P C 1.132 178.509 177.300 0.128 0.000 1.157 78 P CA 1.713 64.893 63.100 0.134 0.000 0.880 78 P CB -0.167 31.626 31.700 0.155 0.000 0.791 79 D N -2.269 118.233 120.400 0.170 0.000 2.351 79 D HA -0.190 4.450 4.640 0.000 0.000 0.216 79 D C 0.900 177.328 176.300 0.213 0.000 0.968 79 D CA 1.162 55.269 54.000 0.179 0.000 0.899 79 D CB -0.802 40.122 40.800 0.207 0.000 0.907 79 D HN 0.256 nan 8.370 nan 0.000 0.514 80 Y N 0.065 120.360 120.300 -0.008 0.000 2.507 80 Y HA 0.525 5.075 4.550 0.000 0.000 0.254 80 Y C 1.557 177.400 175.900 -0.094 0.000 1.171 80 Y CA -0.362 57.721 58.100 -0.030 0.000 1.238 80 Y CB 0.772 39.237 38.460 0.009 0.000 1.148 80 Y HN 0.161 nan 8.280 nan 0.000 0.525 81 A N -1.435 121.385 122.820 0.000 0.000 2.522 81 A HA 0.315 4.635 4.320 0.000 0.000 0.204 81 A C 0.041 177.350 177.584 -0.459 0.000 1.826 81 A CA -0.016 51.867 52.037 -0.258 0.000 1.652 81 A CB -0.199 18.777 19.000 -0.040 0.000 1.452 81 A HN 0.138 nan 8.150 nan 0.000 0.477 82 Y N 0.941 121.254 120.300 0.021 0.000 2.555 82 Y HA 0.439 4.989 4.550 0.000 0.000 0.259 82 Y C 1.576 177.448 175.900 -0.047 0.000 1.179 82 Y CA 0.129 58.217 58.100 -0.021 0.000 1.230 82 Y CB 0.113 38.553 38.460 -0.032 0.000 1.146 82 Y HN 0.941 nan 8.280 nan 0.000 0.526 83 G N 1.319 110.149 108.800 0.051 0.000 2.598 83 G HA2 -0.325 3.635 3.960 0.000 0.000 0.269 83 G HA3 -0.325 3.635 3.960 0.000 0.000 0.269 83 G C 1.240 176.034 174.900 -0.176 0.000 1.289 83 G CA 0.135 45.219 45.100 -0.027 0.000 0.926 83 G HN 0.512 nan 8.290 nan 0.000 0.567 84 A N -1.614 121.025 122.820 -0.302 0.000 1.902 84 A HA 0.089 4.409 4.320 0.000 0.000 0.217 84 A C 2.771 180.154 177.584 -0.336 0.000 1.181 84 A CA 3.687 55.347 52.037 -0.630 0.000 0.623 84 A CB -1.179 17.607 19.000 -0.357 0.000 0.818 84 A HN 2.297 nan 8.150 nan 0.000 0.443 85 T N -3.371 111.084 114.554 -0.164 0.000 2.951 85 T HA 0.351 4.701 4.350 0.000 0.000 0.268 85 T C 1.571 176.218 174.700 -0.088 0.000 1.073 85 T CA 1.276 63.312 62.100 -0.106 0.000 1.134 85 T CB -0.881 67.940 68.868 -0.078 0.000 0.884 85 T HN 1.813 nan 8.240 nan 0.000 0.479 86 G N 1.599 110.367 108.800 -0.053 0.000 2.582 86 G HA2 -0.310 3.650 3.960 0.000 0.000 0.288 86 G HA3 -0.310 3.650 3.960 0.000 0.000 0.288 86 G C -0.100 174.764 174.900 -0.060 0.000 1.247 86 G CA 0.462 45.548 45.100 -0.023 0.000 0.972 86 G HN 1.100 nan 8.290 nan 0.000 0.557 87 H N 0.839 119.772 119.070 -0.228 0.000 2.808 87 H HA 0.530 5.086 4.556 0.000 0.000 0.268 87 H C -2.620 172.592 175.328 -0.193 0.000 1.306 87 H CA -1.384 54.514 56.048 -0.251 0.000 1.565 87 H CB 1.194 30.702 29.762 -0.423 0.000 1.632 87 H HN 0.406 nan 8.280 nan 0.000 0.525 88 P HA -0.045 nan 4.420 nan 0.000 0.259 88 P C 0.957 178.263 177.300 0.012 0.000 1.155 88 P CA 2.434 65.498 63.100 -0.059 0.000 0.759 88 P CB 0.590 32.233 31.700 -0.094 0.000 0.753 89 G N 2.317 111.116 108.800 -0.003 0.000 2.258 89 G HA2 -0.273 3.687 3.960 0.000 0.000 0.233 89 G HA3 -0.273 3.687 3.960 0.000 0.000 0.233 89 G C 0.670 175.558 174.900 -0.020 0.000 1.006 89 G CA 0.307 45.409 45.100 0.004 0.000 0.620 89 G HN 0.502 nan 8.290 nan 0.000 0.511 90 I N -0.508 120.033 120.570 -0.048 0.000 3.878 90 I HA 0.409 4.579 4.170 0.000 0.000 0.273 90 I C 0.348 176.307 176.117 -0.264 0.000 1.165 90 I CA 0.146 61.347 61.300 -0.165 0.000 1.360 90 I CB 0.629 38.448 38.000 -0.303 0.000 1.539 90 I HN 0.021 nan 8.210 nan 0.000 0.447 91 I N 2.335 122.740 120.570 -0.275 0.000 2.410 91 I HA 0.344 4.514 4.170 0.000 0.000 0.286 91 I C -2.485 173.541 176.117 -0.151 0.000 1.009 91 I CA -1.877 59.237 61.300 -0.311 0.000 1.111 91 I CB 1.605 39.316 38.000 -0.482 0.000 1.262 91 I HN -0.201 nan 8.210 nan 0.000 0.443 92 P HA 0.123 nan 4.420 nan 0.000 0.270 92 P C -2.537 174.746 177.300 -0.028 0.000 1.227 92 P CA -0.836 62.237 63.100 -0.044 0.000 0.788 92 P CB -0.163 31.526 31.700 -0.018 0.000 0.926 93 P HA 0.087 nan 4.420 nan 0.000 0.275 93 P C -0.400 176.927 177.300 0.045 0.000 1.228 93 P CA 0.367 63.438 63.100 -0.048 0.000 0.786 93 P CB 0.020 31.716 31.700 -0.006 0.000 0.927 94 H N -1.394 117.697 119.070 0.035 0.000 2.741 94 H HA -0.196 4.361 4.556 0.000 0.000 0.305 94 H C 0.075 175.429 175.328 0.044 0.000 1.169 94 H CA 0.722 56.794 56.048 0.040 0.000 1.144 94 H CB -1.672 28.107 29.762 0.029 0.000 1.397 94 H HN 0.501 nan 8.280 nan 0.000 0.409 95 A N 0.971 123.862 122.820 0.118 0.000 2.331 95 A HA 0.444 4.764 4.320 0.000 0.000 0.283 95 A C 0.712 178.366 177.584 0.117 0.000 1.142 95 A CA -0.151 51.945 52.037 0.097 0.000 0.812 95 A CB 0.668 19.697 19.000 0.048 0.000 1.074 95 A HN 0.234 nan 8.150 nan 0.000 0.497 96 T N 3.635 118.252 114.554 0.106 0.000 2.743 96 T HA 0.473 4.823 4.350 0.000 0.000 0.293 96 T C -0.035 174.743 174.700 0.131 0.000 0.945 96 T CA 0.164 62.333 62.100 0.114 0.000 1.030 96 T CB -0.126 68.793 68.868 0.086 0.000 0.912 96 T HN 0.429 nan 8.240 nan 0.000 0.483 97 L N 3.413 124.749 121.223 0.188 0.000 2.334 97 L HA 0.715 5.055 4.340 0.000 0.000 0.275 97 L C -0.403 176.581 176.870 0.190 0.000 1.036 97 L CA -1.146 53.820 54.840 0.210 0.000 0.807 97 L CB 1.633 43.913 42.059 0.369 0.000 1.231 97 L HN 0.272 nan 8.230 nan 0.000 0.438 98 V N 2.332 122.275 119.914 0.049 0.000 2.487 98 V HA 0.464 4.584 4.120 0.000 0.000 0.298 98 V C -0.800 175.257 176.094 -0.062 0.000 1.028 98 V CA -0.392 61.952 62.300 0.072 0.000 0.860 98 V CB 1.718 33.566 31.823 0.041 0.000 0.991 98 V HN 0.384 nan 8.190 nan 0.000 0.427 99 F N 2.336 122.371 119.950 0.143 0.000 2.520 99 F HA 0.483 5.010 4.527 -0.000 0.000 0.322 99 F C 0.093 175.941 175.800 0.079 0.000 1.103 99 F CA -0.677 57.413 58.000 0.150 0.000 0.926 99 F CB 1.860 41.007 39.000 0.245 0.000 1.154 99 F HN 0.406 nan 8.300 nan 0.000 0.453 100 D N 3.454 124.006 120.400 0.253 0.000 2.412 100 D HA 0.417 5.057 4.640 0.000 0.000 0.224 100 D C -1.281 175.130 176.300 0.184 0.000 1.093 100 D CA -0.027 54.062 54.000 0.149 0.000 0.850 100 D CB 1.207 42.056 40.800 0.082 0.000 1.046 100 D HN 0.210 nan 8.370 nan 0.000 0.507 101 V N 3.818 123.795 119.914 0.106 0.000 2.604 101 V HA 0.415 4.535 4.120 0.000 0.000 0.305 101 V C 0.022 176.137 176.094 0.035 0.000 1.043 101 V CA -0.888 61.445 62.300 0.055 0.000 0.888 101 V CB 1.920 33.640 31.823 -0.172 0.000 0.995 101 V HN 0.488 nan 8.190 nan 0.000 0.429 102 E N 3.177 123.424 120.200 0.078 0.000 2.191 102 E HA 0.455 4.805 4.350 0.000 0.000 0.263 102 E C -1.583 175.043 176.600 0.044 0.000 0.881 102 E CA -0.904 55.531 56.400 0.058 0.000 0.757 102 E CB 1.935 31.691 29.700 0.093 0.000 1.147 102 E HN 0.590 nan 8.360 nan 0.000 0.414 103 L N 6.617 127.837 121.223 -0.005 0.000 2.312 103 L HA 0.221 4.561 4.340 0.000 0.000 0.287 103 L C 0.152 177.002 176.870 -0.034 0.000 1.091 103 L CA 0.317 55.139 54.840 -0.029 0.000 0.846 103 L CB 0.391 42.412 42.059 -0.063 0.000 1.219 103 L HN 0.804 nan 8.230 nan 0.000 0.439 104 L N 4.570 125.776 121.223 -0.029 0.000 2.131 104 L HA 0.089 4.429 4.340 0.000 0.000 0.206 104 L C 0.786 177.624 176.870 -0.053 0.000 1.087 104 L CA 0.730 55.549 54.840 -0.034 0.000 0.767 104 L CB -0.480 41.556 42.059 -0.039 0.000 0.917 104 L HN 0.705 nan 8.230 nan 0.000 0.441 105 K N -0.962 119.396 120.400 -0.070 0.000 2.735 105 K HA 0.513 4.833 4.320 0.000 0.000 0.295 105 K C -1.623 174.918 176.600 -0.100 0.000 1.052 105 K CA -0.854 55.387 56.287 -0.077 0.000 0.853 105 K CB 1.331 33.792 32.500 -0.065 0.000 1.535 105 K HN -0.161 nan 8.250 nan 0.000 0.383 106 L N 0.848 122.014 121.223 -0.096 0.000 2.362 106 L HA 0.557 4.897 4.340 0.000 0.000 0.271 106 L C -0.537 176.278 176.870 -0.092 0.000 1.002 106 L CA -0.711 54.063 54.840 -0.110 0.000 0.818 106 L CB 2.157 44.157 42.059 -0.097 0.000 1.298 106 L HN 0.735 nan 8.230 nan 0.000 0.420 107 E N 0.000 120.138 120.200 -0.103 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 107 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440