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 1mkk_1_A DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCAND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE ARP 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.113 176.094 0.031 0.000 1.182 14 V CA 0.000 62.316 62.300 0.027 0.000 1.235 14 V CB 0.000 31.841 31.823 0.030 0.000 1.184 15 V N 4.221 124.156 119.914 0.034 0.000 2.521 15 V HA 0.180 4.291 4.120 -0.015 0.000 0.286 15 V C 0.740 176.868 176.094 0.055 0.000 1.034 15 V CA -0.234 62.087 62.300 0.035 0.000 1.045 15 V CB 0.590 32.430 31.823 0.029 0.000 0.974 15 V HN 0.815 nan 8.190 nan 0.000 0.480 16 K N 3.212 123.642 120.400 0.051 0.000 2.355 16 K HA 0.110 4.420 4.320 -0.015 0.000 0.270 16 K C 0.823 177.488 176.600 0.108 0.000 1.003 16 K CA -0.253 56.083 56.287 0.081 0.000 0.957 16 K CB 0.444 32.979 32.500 0.058 0.000 0.939 16 K HN 0.600 nan 8.250 nan 0.000 0.482 17 F N 2.880 122.846 119.950 0.026 0.000 2.091 17 F HA -0.280 4.236 4.527 -0.018 0.000 0.299 17 F C 1.727 177.566 175.800 0.066 0.000 1.103 17 F CA 1.794 59.819 58.000 0.040 0.000 1.228 17 F CB 0.000 39.010 39.000 0.015 0.000 0.984 17 F HN 0.484 nan 8.300 nan 0.000 0.477 18 M N 0.030 119.540 119.600 -0.150 0.000 2.229 18 M HA -0.170 4.301 4.480 -0.015 0.000 0.264 18 M C 1.931 178.136 176.300 -0.158 0.000 1.063 18 M CA 1.551 56.709 55.300 -0.238 0.000 1.114 18 M CB -1.443 31.122 32.600 -0.058 0.000 1.387 18 M HN 0.237 nan 8.290 nan 0.000 0.420 19 D N 0.397 120.743 120.400 -0.089 0.000 2.084 19 D HA -0.102 4.529 4.640 -0.015 0.000 0.196 19 D C 2.026 178.277 176.300 -0.081 0.000 0.985 19 D CA 1.105 55.066 54.000 -0.064 0.000 0.826 19 D CB 0.058 40.841 40.800 -0.029 0.000 0.978 19 D HN 0.109 nan 8.370 nan 0.000 0.456 20 V N 0.236 120.102 119.914 -0.079 0.000 2.252 20 V HA -0.287 3.824 4.120 -0.015 0.000 0.249 20 V C 2.350 178.387 176.094 -0.095 0.000 1.056 20 V CA 2.053 64.318 62.300 -0.058 0.000 1.022 20 V CB -0.907 30.921 31.823 0.009 0.000 0.641 20 V HN 0.284 nan 8.190 nan 0.000 0.445 21 Y N 0.381 120.468 120.300 -0.354 0.000 2.181 21 Y HA -0.242 4.302 4.550 -0.011 0.000 0.288 21 Y C 2.800 178.608 175.900 -0.154 0.000 1.146 21 Y CA 2.211 60.119 58.100 -0.320 0.000 1.164 21 Y CB -0.273 37.818 38.460 -0.615 0.000 0.982 21 Y HN 0.189 nan 8.280 nan 0.000 0.515 22 Q N 0.862 120.599 119.800 -0.106 0.000 2.119 22 Q HA -0.178 4.153 4.340 -0.015 0.000 0.201 22 Q C 2.195 178.117 176.000 -0.129 0.000 0.972 22 Q CA 1.605 57.340 55.803 -0.114 0.000 0.847 22 Q CB -0.214 28.473 28.738 -0.085 0.000 0.903 22 Q HN 0.520 nan 8.270 nan 0.000 0.433 23 R N -0.545 119.872 120.500 -0.139 0.000 2.120 23 R HA -0.007 4.324 4.340 -0.015 0.000 0.234 23 R C 2.291 178.502 176.300 -0.149 0.000 1.123 23 R CA 1.274 57.266 56.100 -0.180 0.000 0.975 23 R CB -0.014 30.215 30.300 -0.118 0.000 0.866 23 R HN 0.079 nan 8.270 nan 0.000 0.446 24 S N -0.276 115.365 115.700 -0.099 0.000 2.527 24 S HA -0.040 4.421 4.470 -0.015 0.000 0.222 24 S C 0.069 174.653 174.600 -0.027 0.000 0.985 24 S CA -0.116 58.058 58.200 -0.043 0.000 0.921 24 S CB -0.111 63.036 63.200 -0.087 0.000 0.772 24 S HN 0.254 nan 8.310 nan 0.000 0.529 25 Y N 2.040 122.235 120.300 -0.174 0.000 2.610 25 Y HA 0.079 4.631 4.550 0.003 0.000 0.332 25 Y C 0.502 176.446 175.900 0.074 0.000 1.201 25 Y CA -1.214 56.811 58.100 -0.125 0.000 1.465 25 Y CB -0.030 38.333 38.460 -0.161 0.000 1.283 25 Y HN 0.063 nan 8.280 nan 0.000 0.563 26 c N 8.305 126.478 118.600 -0.710 0.000 1.694 26 c HA -0.045 4.516 4.570 -0.015 0.000 0.433 26 c C 0.144 174.175 174.090 -0.099 0.000 1.519 26 c CA 0.971 57.013 56.329 -0.479 0.000 1.542 26 c CB -2.613 39.477 42.510 -0.700 0.000 2.847 26 c HN 0.914 nan 8.230 nan 0.000 0.589 27 H N 1.593 120.593 119.070 -0.116 0.000 3.003 27 H HA 0.475 5.022 4.556 -0.015 0.000 0.327 27 H C -3.434 171.892 175.328 -0.004 0.000 1.353 27 H CA -2.202 53.835 56.048 -0.018 0.000 1.142 27 H CB 0.733 30.508 29.762 0.022 0.000 1.864 27 H HN 0.157 nan 8.280 nan 0.000 0.529 28 P HA 0.321 nan 4.420 nan 0.000 0.271 28 P C -0.264 176.960 177.300 -0.127 0.000 1.220 28 P CA 0.099 63.175 63.100 -0.042 0.000 0.768 28 P CB 0.592 32.326 31.700 0.056 0.000 0.848 29 I N 1.034 121.501 120.570 -0.172 0.000 2.647 29 I HA 0.262 4.423 4.170 -0.015 0.000 0.295 29 I C 0.580 176.641 176.117 -0.093 0.000 1.078 29 I CA -1.139 60.072 61.300 -0.148 0.000 1.048 29 I CB 2.184 40.046 38.000 -0.230 0.000 1.239 29 I HN 0.298 nan 8.210 nan 0.000 0.421 30 E N 3.998 124.163 120.200 -0.059 0.000 2.480 30 E HA 0.110 4.451 4.350 -0.015 0.000 0.258 30 E C -1.133 175.420 176.600 -0.077 0.000 0.984 30 E CA 0.481 56.843 56.400 -0.063 0.000 0.930 30 E CB 0.600 30.275 29.700 -0.043 0.000 0.936 30 E HN 0.529 nan 8.360 nan 0.000 0.466 31 T N 5.605 120.101 114.554 -0.095 0.000 2.928 31 T HA 0.286 4.627 4.350 -0.015 0.000 0.296 31 T C -0.260 174.375 174.700 -0.108 0.000 1.000 31 T CA -0.673 61.368 62.100 -0.098 0.000 0.989 31 T CB 0.658 69.459 68.868 -0.112 0.000 1.005 31 T HN 0.409 nan 8.240 nan 0.000 0.442 32 L N 3.261 124.428 121.223 -0.093 0.000 2.361 32 L HA 0.503 4.834 4.340 -0.015 0.000 0.278 32 L C -0.355 176.451 176.870 -0.106 0.000 1.113 32 L CA -0.588 54.190 54.840 -0.104 0.000 0.849 32 L CB 0.588 42.599 42.059 -0.081 0.000 1.155 32 L HN 0.329 nan 8.230 nan 0.000 0.452 33 V N 2.651 122.481 119.914 -0.141 0.000 2.487 33 V HA 0.222 4.333 4.120 -0.015 0.000 0.298 33 V C -0.256 175.760 176.094 -0.131 0.000 1.028 33 V CA -0.939 61.286 62.300 -0.124 0.000 0.860 33 V CB 1.923 33.660 31.823 -0.143 0.000 0.991 33 V HN 0.589 nan 8.190 nan 0.000 0.427 34 D N 3.479 123.833 120.400 -0.076 0.000 2.424 34 D HA 0.208 4.839 4.640 -0.015 0.000 0.244 34 D C 1.325 177.573 176.300 -0.086 0.000 1.134 34 D CA 0.143 54.094 54.000 -0.082 0.000 0.881 34 D CB 1.671 42.475 40.800 0.007 0.000 1.191 34 D HN 0.394 nan 8.370 nan 0.000 0.445 35 I N 1.550 121.989 120.570 -0.218 0.000 2.335 35 I HA -0.290 3.871 4.170 -0.015 0.000 0.251 35 I C 1.842 177.926 176.117 -0.055 0.000 1.129 35 I CA 0.846 62.023 61.300 -0.205 0.000 1.402 35 I CB -0.115 37.543 38.000 -0.571 0.000 1.069 35 I HN 0.307 nan 8.210 nan 0.000 0.424 36 F N 0.725 120.688 119.950 0.022 0.000 2.365 36 F HA -0.196 4.321 4.527 -0.017 0.000 0.300 36 F C 2.615 178.446 175.800 0.051 0.000 1.090 36 F CA 1.114 59.157 58.000 0.072 0.000 1.408 36 F CB -0.977 38.074 39.000 0.086 0.000 1.060 36 F HN 0.203 nan 8.300 nan 0.000 0.534 37 Q N 0.223 120.143 119.800 0.200 0.000 2.137 37 Q HA -0.134 4.197 4.340 -0.015 0.000 0.198 37 Q C 1.851 177.885 176.000 0.056 0.000 0.960 37 Q CA 1.202 57.066 55.803 0.103 0.000 0.847 37 Q CB 0.109 28.880 28.738 0.055 0.000 0.915 37 Q HN 0.277 nan 8.270 nan 0.000 0.448 38 E N -0.417 119.825 120.200 0.069 0.000 2.158 38 E HA -0.087 4.254 4.350 -0.015 0.000 0.191 38 E C -0.066 176.372 176.600 -0.271 0.000 0.982 38 E CA 0.801 57.173 56.400 -0.047 0.000 0.823 38 E CB 0.265 30.043 29.700 0.131 0.000 0.766 38 E HN 0.384 nan 8.360 nan 0.000 0.468 39 Y N 0.726 121.054 120.300 0.046 0.000 2.562 39 Y HA 0.199 4.741 4.550 -0.013 0.000 0.363 39 Y C -1.669 174.299 175.900 0.113 0.000 0.991 39 Y CA -1.854 56.274 58.100 0.048 0.000 1.121 39 Y CB 1.299 39.762 38.460 0.006 0.000 1.159 39 Y HN -0.014 nan 8.280 nan 0.000 0.651 40 P HA -0.134 nan 4.420 nan 0.000 0.225 40 P C 0.516 177.865 177.300 0.081 0.000 1.148 40 P CA 1.317 64.487 63.100 0.117 0.000 0.779 40 P CB 0.550 32.279 31.700 0.048 0.000 0.780 41 D N 0.273 120.737 120.400 0.106 0.000 2.363 41 D HA -0.042 4.589 4.640 -0.015 0.000 0.226 41 D C 0.952 177.278 176.300 0.044 0.000 1.020 41 D CA 0.711 54.748 54.000 0.062 0.000 0.892 41 D CB 0.056 40.906 40.800 0.082 0.000 0.900 41 D HN 0.419 nan 8.370 nan 0.000 0.531 42 E N 0.030 120.318 120.200 0.146 0.000 2.651 42 E HA 0.133 4.474 4.350 -0.015 0.000 0.208 42 E C 1.487 178.167 176.600 0.133 0.000 0.997 42 E CA -0.223 56.258 56.400 0.136 0.000 1.020 42 E CB 0.761 30.802 29.700 0.569 0.000 1.052 42 E HN 0.191 nan 8.360 nan 0.000 0.465 43 I N 1.346 121.854 120.570 -0.102 0.000 2.700 43 I HA -0.220 3.941 4.170 -0.015 0.000 0.261 43 I C 2.225 178.055 176.117 -0.479 0.000 1.219 43 I CA 1.203 62.172 61.300 -0.551 0.000 1.463 43 I CB 0.178 37.859 38.000 -0.532 0.000 1.092 43 I HN 0.127 nan 8.210 nan 0.000 0.452 44 E N -0.156 119.788 120.200 -0.427 0.000 2.347 44 E HA -0.157 4.184 4.350 -0.015 0.000 0.196 44 E C -0.211 176.278 176.600 -0.184 0.000 1.008 44 E CA 0.451 56.625 56.400 -0.377 0.000 0.852 44 E CB 0.180 29.587 29.700 -0.487 0.000 0.783 44 E HN 0.411 nan 8.360 nan 0.000 0.505 45 Y N -0.143 120.160 120.300 0.005 0.000 2.519 45 Y HA 0.436 4.977 4.550 -0.015 0.000 0.324 45 Y C 0.365 176.226 175.900 -0.065 0.000 1.214 45 Y CA -1.430 56.599 58.100 -0.119 0.000 1.260 45 Y CB 0.680 38.953 38.460 -0.312 0.000 1.311 45 Y HN -0.165 nan 8.280 nan 0.000 0.505 46 I N 2.033 122.564 120.570 -0.065 0.000 2.354 46 I HA 0.306 4.467 4.170 -0.015 0.000 0.292 46 I C -1.192 174.725 176.117 -0.332 0.000 0.989 46 I CA -0.379 60.892 61.300 -0.048 0.000 1.188 46 I CB 0.703 38.696 38.000 -0.011 0.000 1.342 46 I HN 0.273 nan 8.210 nan 0.000 0.457 47 F N 4.958 124.921 119.950 0.022 0.000 2.508 47 F HA 0.544 5.063 4.527 -0.013 0.000 0.325 47 F C -0.016 175.748 175.800 -0.060 0.000 1.090 47 F CA -0.745 57.225 58.000 -0.050 0.000 0.945 47 F CB 1.676 40.589 39.000 -0.145 0.000 1.156 47 F HN 0.198 nan 8.300 nan 0.000 0.463 48 K N 3.943 124.429 120.400 0.144 0.000 2.471 48 K HA 0.405 4.716 4.320 -0.015 0.000 0.252 48 K C -2.792 173.846 176.600 0.063 0.000 0.938 48 K CA -1.908 54.421 56.287 0.070 0.000 0.796 48 K CB 2.210 34.733 32.500 0.039 0.000 1.161 48 K HN 0.243 nan 8.250 nan 0.000 0.425 49 P HA -0.019 nan 4.420 nan 0.000 0.273 49 P C 0.366 177.656 177.300 -0.018 0.000 1.250 49 P CA -0.271 62.827 63.100 -0.004 0.000 0.793 49 P CB 0.817 32.496 31.700 -0.034 0.000 1.011 50 S N -1.288 114.382 115.700 -0.050 0.000 2.528 50 S HA 0.092 4.553 4.470 -0.015 0.000 0.219 50 S C 0.945 175.434 174.600 -0.186 0.000 0.985 50 S CA 0.005 58.133 58.200 -0.120 0.000 0.914 50 S CB -1.158 61.988 63.200 -0.090 0.000 0.776 50 S HN 0.755 nan 8.310 nan 0.000 0.526 51 C N 0.340 119.552 119.300 -0.147 0.000 3.090 51 C HA 0.950 5.401 4.460 -0.015 0.000 0.305 51 C C -0.662 174.207 174.990 -0.201 0.000 1.292 51 C CA -0.590 58.324 59.018 -0.173 0.000 1.482 51 C CB 1.192 28.858 27.740 -0.124 0.000 1.897 51 C HN 0.629 nan 8.230 nan 0.000 0.469 52 V N -1.816 117.929 119.914 -0.282 0.000 2.925 52 V HA 0.892 5.003 4.120 -0.015 0.000 0.311 52 V C -2.952 172.977 176.094 -0.275 0.000 1.104 52 V CA -1.915 60.192 62.300 -0.321 0.000 0.954 52 V CB 1.905 33.389 31.823 -0.565 0.000 1.022 52 V HN 0.915 nan 8.190 nan 0.000 0.427 53 P HA 0.548 nan 4.420 nan 0.000 0.287 53 P C -1.145 176.052 177.300 -0.172 0.000 1.281 53 P CA -0.130 62.875 63.100 -0.159 0.000 0.781 53 P CB 1.225 32.859 31.700 -0.110 0.000 0.903 54 L N 3.427 124.552 121.223 -0.164 0.000 2.388 54 L HA 0.505 4.836 4.340 -0.015 0.000 0.264 54 L C 0.411 177.202 176.870 -0.131 0.000 0.998 54 L CA -1.197 53.553 54.840 -0.150 0.000 0.817 54 L CB 2.101 44.053 42.059 -0.178 0.000 1.338 54 L HN 0.157 nan 8.230 nan 0.000 0.414 55 M N 3.294 122.831 119.600 -0.106 0.000 2.184 55 M HA 0.343 4.814 4.480 -0.015 0.000 0.351 55 M C -0.477 175.723 176.300 -0.167 0.000 1.395 55 M CA 0.159 55.404 55.300 -0.091 0.000 1.117 55 M CB 0.185 32.767 32.600 -0.030 0.000 1.708 55 M HN 0.396 nan 8.290 nan 0.000 0.468 56 R N 1.581 121.983 120.500 -0.164 0.000 2.621 56 R HA 0.407 4.738 4.340 -0.015 0.000 0.284 56 R C -1.192 175.104 176.300 -0.006 0.000 0.998 56 R CA -0.562 55.407 56.100 -0.219 0.000 0.895 56 R CB 1.637 31.774 30.300 -0.271 0.000 1.195 56 R HN 0.703 nan 8.270 nan 0.000 0.450 57 c N 1.450 120.216 118.600 0.276 0.000 2.634 57 c HA 0.509 5.070 4.570 -0.015 0.000 0.418 57 c C 1.176 175.235 174.090 -0.051 0.000 1.373 57 c CA 0.144 56.515 56.329 0.070 0.000 1.756 57 c CB -0.268 42.275 42.510 0.054 0.000 2.589 57 c HN 0.796 nan 8.230 nan 0.000 0.602 58 G N 1.744 110.442 108.800 -0.170 0.000 2.682 58 G HA2 0.738 4.689 3.960 -0.015 0.000 0.300 58 G HA3 0.738 4.689 3.960 -0.015 0.000 0.300 58 G C -0.713 174.070 174.900 -0.195 0.000 1.391 58 G CA -0.014 44.982 45.100 -0.173 0.000 0.990 58 G HN 1.127 nan 8.290 nan 0.000 0.501 59 G N -1.065 107.649 108.800 -0.142 0.000 2.708 59 G HA2 0.487 4.438 3.960 -0.015 0.000 0.289 59 G HA3 0.487 4.438 3.960 -0.015 0.000 0.289 59 G C -0.631 174.216 174.900 -0.089 0.000 1.416 59 G CA -0.520 44.498 45.100 -0.136 0.000 0.829 59 G HN 0.911 nan 8.290 nan 0.000 0.480 60 C N 0.893 120.148 119.300 -0.075 0.000 2.653 60 C HA 0.577 5.027 4.460 -0.015 0.000 0.421 60 C C 1.464 176.434 174.990 -0.033 0.000 1.334 60 C CA -0.015 58.978 59.018 -0.041 0.000 1.885 60 C CB -0.354 27.371 27.740 -0.026 0.000 2.645 60 C HN 0.906 nan 8.230 nan 0.000 0.601 61 A N 3.922 126.729 122.820 -0.021 0.000 2.498 61 A HA 0.496 4.807 4.320 -0.015 0.000 0.239 61 A C 0.181 177.762 177.584 -0.005 0.000 1.068 61 A CA -0.028 52.001 52.037 -0.015 0.000 0.766 61 A CB 0.059 19.053 19.000 -0.010 0.000 1.003 61 A HN 1.089 nan 8.150 nan 0.000 0.497 62 N N -0.573 118.126 118.700 -0.003 0.000 2.927 62 N HA 0.457 5.188 4.740 -0.015 0.000 0.248 62 N C -1.358 174.155 175.510 0.006 0.000 1.443 62 N CA -0.732 52.322 53.050 0.006 0.000 0.870 62 N CB 1.122 39.614 38.487 0.009 0.000 1.444 62 N HN 0.174 nan 8.380 nan 0.000 0.519 63 D N -0.644 119.762 120.400 0.012 0.000 2.462 63 D HA 0.121 4.752 4.640 -0.015 0.000 0.221 63 D C -0.258 176.049 176.300 0.012 0.000 1.173 63 D CA 0.203 54.209 54.000 0.010 0.000 0.831 63 D CB 0.360 41.167 40.800 0.011 0.000 1.001 63 D HN 0.626 nan 8.370 nan 0.000 0.499 64 E N -0.046 120.163 120.200 0.015 0.000 2.479 64 E HA 0.205 4.545 4.350 -0.015 0.000 0.193 64 E C 1.117 177.725 176.600 0.013 0.000 1.049 64 E CA -0.041 56.370 56.400 0.018 0.000 0.870 64 E CB 0.536 30.252 29.700 0.027 0.000 0.944 64 E HN 0.217 nan 8.360 nan 0.000 0.492 65 G N 1.724 110.528 108.800 0.007 0.000 2.153 65 G HA2 -0.301 3.650 3.960 -0.015 0.000 0.252 65 G HA3 -0.301 3.650 3.960 -0.015 0.000 0.252 65 G C 0.158 175.058 174.900 -0.000 0.000 0.994 65 G CA -0.036 45.065 45.100 0.003 0.000 0.698 65 G HN 0.215 nan 8.290 nan 0.000 0.521 66 L N 1.129 122.351 121.223 -0.001 0.000 2.319 66 L HA 0.471 4.802 4.340 -0.015 0.000 0.280 66 L C 0.971 177.825 176.870 -0.026 0.000 1.099 66 L CA -0.462 54.373 54.840 -0.009 0.000 0.828 66 L CB 0.712 42.768 42.059 -0.004 0.000 1.150 66 L HN 0.567 nan 8.230 nan 0.000 0.442 67 E N 2.310 122.491 120.200 -0.033 0.000 2.243 67 E HA 0.509 4.850 4.350 -0.015 0.000 0.260 67 E C -1.369 175.187 176.600 -0.074 0.000 0.985 67 E CA -0.945 55.427 56.400 -0.047 0.000 0.858 67 E CB 1.934 31.612 29.700 -0.036 0.000 1.210 67 E HN 0.349 nan 8.360 nan 0.000 0.411 68 c N 1.714 120.263 118.600 -0.086 0.000 2.322 68 c HA 0.597 5.158 4.570 -0.015 0.000 0.324 68 c C -0.417 173.616 174.090 -0.096 0.000 1.249 68 c CA -0.403 55.855 56.329 -0.119 0.000 1.453 68 c CB 0.135 42.563 42.510 -0.138 0.000 2.145 68 c HN 0.544 nan 8.230 nan 0.000 0.466 69 V N 2.793 122.645 119.914 -0.104 0.000 2.962 69 V HA 0.814 4.925 4.120 -0.015 0.000 0.313 69 V C -2.833 173.158 176.094 -0.171 0.000 1.099 69 V CA -2.342 59.884 62.300 -0.123 0.000 0.971 69 V CB 2.015 33.783 31.823 -0.092 0.000 1.028 69 V HN 0.620 nan 8.190 nan 0.000 0.430 70 P HA 0.306 nan 4.420 nan 0.000 0.279 70 P C 0.254 177.447 177.300 -0.178 0.000 1.239 70 P CA 0.208 63.097 63.100 -0.351 0.000 0.789 70 P CB 1.434 32.669 31.700 -0.774 0.000 0.933 71 T N -1.885 112.605 114.554 -0.107 0.000 3.004 71 T HA 0.241 4.582 4.350 -0.015 0.000 0.266 71 T C 0.172 174.852 174.700 -0.034 0.000 0.986 71 T CA -0.067 62.001 62.100 -0.054 0.000 0.902 71 T CB 0.290 69.145 68.868 -0.021 0.000 1.118 71 T HN 0.501 nan 8.240 nan 0.000 0.522 72 E N 0.175 120.355 120.200 -0.034 0.000 2.321 72 E HA 0.485 4.826 4.350 -0.015 0.000 0.278 72 E C -1.769 174.839 176.600 0.013 0.000 0.902 72 E CA -0.538 55.859 56.400 -0.004 0.000 0.758 72 E CB 2.011 31.718 29.700 0.012 0.000 1.213 72 E HN 0.372 nan 8.360 nan 0.000 0.426 73 E N 1.006 121.225 120.200 0.030 0.000 2.429 73 E HA 0.591 4.932 4.350 -0.015 0.000 0.276 73 E C -1.460 175.176 176.600 0.059 0.000 0.953 73 E CA -0.865 55.578 56.400 0.071 0.000 0.787 73 E CB 2.172 31.920 29.700 0.079 0.000 1.307 73 E HN 0.519 nan 8.360 nan 0.000 0.458 74 S N 0.680 116.423 115.700 0.071 0.000 2.625 74 S HA 0.525 4.986 4.470 -0.015 0.000 0.271 74 S C -1.172 173.463 174.600 0.058 0.000 1.161 74 S CA -1.141 57.091 58.200 0.053 0.000 0.820 74 S CB 1.272 64.500 63.200 0.047 0.000 1.137 74 S HN 0.397 nan 8.310 nan 0.000 0.470 75 N N 0.380 119.110 118.700 0.051 0.000 2.417 75 N HA 0.595 5.326 4.740 -0.015 0.000 0.300 75 N C -1.286 174.265 175.510 0.068 0.000 1.102 75 N CA -0.457 52.628 53.050 0.059 0.000 0.886 75 N CB 1.976 40.488 38.487 0.041 0.000 1.203 75 N HN 0.778 nan 8.380 nan 0.000 0.496 76 I N 0.282 120.913 120.570 0.102 0.000 2.509 76 I HA 0.314 4.475 4.170 -0.015 0.000 0.293 76 I C -0.671 175.537 176.117 0.151 0.000 1.020 76 I CA -0.325 61.041 61.300 0.110 0.000 1.088 76 I CB 1.543 39.605 38.000 0.103 0.000 1.267 76 I HN 0.284 nan 8.210 nan 0.000 0.430 77 T N 8.262 122.881 114.554 0.108 0.000 2.824 77 T HA 0.590 4.931 4.350 -0.015 0.000 0.280 77 T C -0.410 174.365 174.700 0.124 0.000 0.995 77 T CA -0.465 61.696 62.100 0.102 0.000 1.009 77 T CB 1.163 70.059 68.868 0.047 0.000 0.955 77 T HN 0.463 nan 8.240 nan 0.000 0.452 78 M N 2.308 122.011 119.600 0.172 0.000 2.457 78 M HA 0.360 4.831 4.480 -0.015 0.000 0.300 78 M C -0.431 175.938 176.300 0.116 0.000 1.141 78 M CA -0.854 54.535 55.300 0.149 0.000 0.901 78 M CB 2.620 35.339 32.600 0.197 0.000 1.687 78 M HN 0.418 nan 8.290 nan 0.000 0.449 79 Q N 2.938 122.783 119.800 0.075 0.000 2.293 79 Q HA 0.462 4.793 4.340 -0.015 0.000 0.263 79 Q C -0.978 175.068 176.000 0.076 0.000 1.002 79 Q CA 0.105 55.946 55.803 0.062 0.000 0.910 79 Q CB 1.127 29.890 28.738 0.041 0.000 1.185 79 Q HN 0.408 nan 8.270 nan 0.000 0.401 80 I N 2.649 123.275 120.570 0.094 0.000 2.608 80 I HA 0.329 4.490 4.170 -0.015 0.000 0.295 80 I C -0.149 176.045 176.117 0.127 0.000 1.049 80 I CA -0.866 60.507 61.300 0.123 0.000 1.063 80 I CB 1.734 39.837 38.000 0.171 0.000 1.248 80 I HN 0.678 nan 8.210 nan 0.000 0.424 81 M N 6.085 125.755 119.600 0.117 0.000 2.180 81 M HA 0.368 4.839 4.480 -0.015 0.000 0.358 81 M C -0.491 175.858 176.300 0.082 0.000 1.233 81 M CA -0.034 55.316 55.300 0.084 0.000 1.114 81 M CB 0.912 33.542 32.600 0.050 0.000 1.594 81 M HN 0.615 nan 8.290 nan 0.000 0.467 82 R N 5.083 125.576 120.500 -0.011 0.000 2.628 82 R HA 0.685 5.016 4.340 -0.015 0.000 0.288 82 R C -2.062 174.086 176.300 -0.252 0.000 0.980 82 R CA -0.659 55.303 56.100 -0.230 0.000 0.891 82 R CB 1.808 31.954 30.300 -0.257 0.000 1.188 82 R HN 0.909 nan 8.270 nan 0.000 0.450 83 I N 3.617 123.998 120.570 -0.314 0.000 2.447 83 I HA 0.379 4.540 4.170 -0.015 0.000 0.287 83 I C -1.091 174.839 176.117 -0.312 0.000 1.023 83 I CA -0.604 60.539 61.300 -0.262 0.000 1.083 83 I CB 1.479 39.395 38.000 -0.139 0.000 1.245 83 I HN 0.582 nan 8.210 nan 0.000 0.434 84 K N 7.469 127.631 120.400 -0.398 0.000 2.095 84 K HA 0.535 4.846 4.320 -0.015 0.000 0.252 84 K C -2.527 173.960 176.600 -0.189 0.000 0.977 84 K CA -1.693 54.376 56.287 -0.363 0.000 0.900 84 K CB 0.632 32.788 32.500 -0.574 0.000 1.060 84 K HN 0.311 nan 8.250 nan 0.000 0.449 85 P HA -0.079 nan 4.420 nan 0.000 0.266 85 P C -0.808 176.318 177.300 -0.291 0.000 1.195 85 P CA 0.581 63.507 63.100 -0.289 0.000 0.768 85 P CB 0.236 31.751 31.700 -0.309 0.000 0.838 86 H N -1.094 117.962 119.070 -0.024 0.000 3.237 86 H HA -0.159 4.388 4.556 -0.015 0.000 0.231 86 H C -0.135 175.173 175.328 -0.032 0.000 1.148 86 H CA 0.936 56.971 56.048 -0.022 0.000 1.155 86 H CB -1.688 28.066 29.762 -0.015 0.000 1.210 86 H HN 0.608 nan 8.280 nan 0.000 0.317 87 Q N -0.535 119.259 119.800 -0.010 0.000 2.496 87 Q HA 0.648 4.979 4.340 -0.015 0.000 0.286 87 Q C 0.890 176.881 176.000 -0.015 0.000 1.103 87 Q CA -0.337 55.455 55.803 -0.019 0.000 0.813 87 Q CB 2.489 31.155 28.738 -0.121 0.000 1.444 87 Q HN 0.239 nan 8.270 nan 0.000 0.443 88 G N 0.059 108.888 108.800 0.048 0.000 2.543 88 G HA2 0.241 4.192 3.960 -0.015 0.000 0.290 88 G HA3 0.241 4.192 3.960 -0.015 0.000 0.290 88 G C -0.690 174.275 174.900 0.108 0.000 1.310 88 G CA -0.446 44.691 45.100 0.062 0.000 1.025 88 G HN 0.443 nan 8.290 nan 0.000 0.502 89 Q N -0.016 119.836 119.800 0.086 0.000 2.311 89 Q HA 0.193 4.524 4.340 -0.015 0.000 0.272 89 Q C -0.426 175.704 176.000 0.217 0.000 1.012 89 Q CA 0.544 56.400 55.803 0.087 0.000 0.891 89 Q CB 0.598 29.357 28.738 0.035 0.000 1.201 89 Q HN 0.570 nan 8.270 nan 0.000 0.391 90 H N 1.592 120.622 119.070 -0.067 0.000 2.621 90 H HA 0.522 5.069 4.556 -0.015 0.000 0.360 90 H C -0.608 174.699 175.328 -0.034 0.000 1.163 90 H CA -0.973 55.043 56.048 -0.053 0.000 1.194 90 H CB 1.629 31.348 29.762 -0.072 0.000 1.649 90 H HN 0.431 nan 8.280 nan 0.000 0.532 91 I N 1.477 122.098 120.570 0.085 0.000 2.433 91 I HA 0.456 4.617 4.170 -0.015 0.000 0.292 91 I C 0.178 176.327 176.117 0.053 0.000 1.001 91 I CA -0.276 61.059 61.300 0.059 0.000 1.119 91 I CB 2.009 40.027 38.000 0.030 0.000 1.289 91 I HN 0.660 nan 8.210 nan 0.000 0.438 92 G N 4.122 112.957 108.800 0.059 0.000 2.684 92 G HA2 0.438 4.389 3.960 -0.015 0.000 0.290 92 G HA3 0.438 4.389 3.960 -0.015 0.000 0.290 92 G C -1.521 173.398 174.900 0.031 0.000 1.425 92 G CA -0.606 44.518 45.100 0.040 0.000 0.822 92 G HN 0.521 nan 8.290 nan 0.000 0.482 93 E N 0.184 120.391 120.200 0.011 0.000 2.360 93 E HA 0.378 4.719 4.350 -0.015 0.000 0.269 93 E C -0.287 176.282 176.600 -0.051 0.000 1.022 93 E CA 0.424 56.825 56.400 0.000 0.000 0.887 93 E CB 1.101 30.800 29.700 -0.002 0.000 0.990 93 E HN 0.262 nan 8.360 nan 0.000 0.426 94 M N 1.542 121.097 119.600 -0.074 0.000 2.393 94 M HA 0.276 4.747 4.480 -0.015 0.000 0.299 94 M C -0.790 175.307 176.300 -0.338 0.000 1.103 94 M CA -0.605 54.526 55.300 -0.281 0.000 0.910 94 M CB 2.386 34.748 32.600 -0.396 0.000 1.659 94 M HN 0.291 nan 8.290 nan 0.000 0.445 95 S N 2.054 117.529 115.700 -0.375 0.000 2.541 95 S HA 0.793 5.254 4.470 -0.015 0.000 0.283 95 S C -1.144 173.170 174.600 -0.477 0.000 1.196 95 S CA -0.432 57.620 58.200 -0.248 0.000 1.062 95 S CB 0.693 63.849 63.200 -0.074 0.000 1.009 95 S HN 0.407 nan 8.310 nan 0.000 0.502 96 F N 1.265 121.259 119.950 0.073 0.000 2.576 96 F HA 0.504 5.021 4.527 -0.016 0.000 0.313 96 F C -0.351 175.447 175.800 -0.003 0.000 1.078 96 F CA -1.051 56.969 58.000 0.034 0.000 0.921 96 F CB 1.114 40.120 39.000 0.010 0.000 1.232 96 F HN 0.313 nan 8.300 nan 0.000 0.459 97 L N 2.959 124.268 121.223 0.144 0.000 2.331 97 L HA 0.396 4.727 4.340 -0.015 0.000 0.278 97 L C -0.582 176.305 176.870 0.028 0.000 1.106 97 L CA 0.266 55.151 54.840 0.074 0.000 0.824 97 L CB 0.581 42.670 42.059 0.050 0.000 1.142 97 L HN 0.578 nan 8.230 nan 0.000 0.443 98 Q N 3.576 123.401 119.800 0.042 0.000 2.348 98 Q HA 0.400 4.731 4.340 -0.015 0.000 0.271 98 Q C -1.308 174.765 176.000 0.123 0.000 1.067 98 Q CA -0.753 55.048 55.803 -0.004 0.000 0.839 98 Q CB 2.081 30.831 28.738 0.019 0.000 1.354 98 Q HN 0.670 nan 8.270 nan 0.000 0.447 99 H N 0.800 119.869 119.070 -0.002 0.000 2.488 99 H HA 0.215 4.759 4.556 -0.020 0.000 0.322 99 H C -0.099 175.229 175.328 0.002 0.000 1.078 99 H CA -0.416 55.629 56.048 -0.005 0.000 1.260 99 H CB 1.173 30.923 29.762 -0.021 0.000 1.425 99 H HN 0.644 nan 8.280 nan 0.000 0.471 100 N N 1.656 120.430 118.700 0.125 0.000 2.414 100 N HA 0.059 4.790 4.740 -0.015 0.000 0.177 100 N C -0.555 174.994 175.510 0.065 0.000 1.062 100 N CA 0.392 53.488 53.050 0.077 0.000 0.890 100 N CB 0.775 39.296 38.487 0.056 0.000 1.070 100 N HN 0.406 nan 8.380 nan 0.000 0.454 101 K N -0.309 120.122 120.400 0.051 0.000 2.527 101 K HA 0.591 4.902 4.320 -0.015 0.000 0.260 101 K C -1.613 174.995 176.600 0.014 0.000 0.937 101 K CA -0.698 55.615 56.287 0.044 0.000 0.826 101 K CB 2.560 35.080 32.500 0.034 0.000 1.359 101 K HN -0.095 nan 8.250 nan 0.000 0.434 102 c N 0.714 119.334 118.600 0.033 0.000 2.994 102 c HA 0.603 5.164 4.570 -0.015 0.000 0.304 102 c C -1.185 172.926 174.090 0.034 0.000 1.273 102 c CA -0.798 55.526 56.329 -0.009 0.000 1.537 102 c CB 1.714 44.208 42.510 -0.027 0.000 2.001 102 c HN 1.016 nan 8.230 nan 0.000 0.471 103 E N 0.723 120.918 120.200 -0.009 0.000 2.366 103 E HA 0.706 5.047 4.350 -0.015 0.000 0.278 103 E C -1.187 175.382 176.600 -0.051 0.000 0.923 103 E CA -0.581 55.846 56.400 0.045 0.000 0.761 103 E CB 1.770 31.522 29.700 0.086 0.000 1.231 103 E HN 0.846 nan 8.360 nan 0.000 0.443 104 A N 2.922 125.709 122.820 -0.055 0.000 2.363 104 A HA 0.577 4.888 4.320 -0.015 0.000 0.270 104 A C -0.342 177.246 177.584 0.007 0.000 1.121 104 A CA -0.377 51.610 52.037 -0.084 0.000 0.800 104 A CB 0.285 19.224 19.000 -0.102 0.000 1.052 104 A HN 0.608 nan 8.150 nan 0.000 0.493 105 R N 2.513 123.005 120.500 -0.013 0.000 2.698 105 R HA 0.501 4.832 4.340 -0.015 0.000 0.275 105 R C -2.859 173.441 176.300 -0.001 0.000 1.001 105 R CA -1.722 54.379 56.100 0.003 0.000 0.896 105 R CB 2.494 32.790 30.300 -0.006 0.000 1.218 105 R HN 0.584 nan 8.270 nan 0.000 0.462 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 63.104 63.100 0.006 0.000 0.800 106 P CB 0.000 31.707 31.700 0.013 0.000 0.726