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 3hcu_1_C DATA FIRST_RESID 54 DATA SEQUENCE QGYDVEFDPP LESKYECPIC LMALREAVQT PCGHRFCKAC IIKSIRDAGH DATA SEQUENCE KCPVDNEILL ENQLFPDNFA KREILSLMVK CPNEGCLHKM ELRHLEDHQA DATA SEQUENCE HCEF 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 54 Q HA 0.000 nan 4.340 nan 0.000 0.214 54 Q C 0.000 175.967 176.000 -0.054 0.000 1.003 54 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 54 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 55 G N -0.570 108.199 108.800 -0.053 0.000 3.380 55 G HA2 0.320 4.283 3.960 0.005 0.000 0.188 55 G HA3 0.320 4.283 3.960 0.005 0.000 0.188 55 G C -0.853 173.924 174.900 -0.206 0.000 1.892 55 G CA -0.138 44.863 45.100 -0.164 0.000 0.912 55 G HN 0.125 nan 8.290 nan 0.000 0.609 56 Y N 0.224 120.589 120.300 0.107 0.000 2.334 56 Y HA 0.385 4.939 4.550 0.005 0.000 0.336 56 Y C -0.812 175.161 175.900 0.121 0.000 0.960 56 Y CA -0.688 57.480 58.100 0.113 0.000 1.164 56 Y CB 2.040 40.608 38.460 0.178 0.000 1.155 56 Y HN 0.312 nan 8.280 nan 0.000 0.478 57 D N 4.243 124.773 120.400 0.217 0.000 2.540 57 D HA 0.398 5.041 4.640 0.005 0.000 0.251 57 D C -1.468 174.874 176.300 0.071 0.000 1.159 57 D CA -0.154 53.928 54.000 0.137 0.000 0.974 57 D CB 0.244 41.097 40.800 0.088 0.000 0.996 57 D HN 0.276 nan 8.370 nan 0.000 0.512 58 V N 0.594 120.535 119.914 0.045 0.000 2.882 58 V HA 0.405 4.529 4.120 0.005 0.000 0.295 58 V C -0.294 175.727 176.094 -0.121 0.000 1.273 58 V CA -1.276 60.976 62.300 -0.079 0.000 0.949 58 V CB 1.289 33.002 31.823 -0.184 0.000 1.071 58 V HN 0.351 nan 8.190 nan 0.000 0.432 59 E N 3.861 124.029 120.200 -0.052 0.000 2.398 59 E HA 0.463 4.816 4.350 0.005 0.000 0.263 59 E C -1.194 175.368 176.600 -0.063 0.000 1.046 59 E CA -0.313 56.121 56.400 0.057 0.000 0.908 59 E CB 0.889 30.624 29.700 0.058 0.000 0.963 59 E HN 0.621 nan 8.360 nan 0.000 0.431 60 F N 0.359 120.305 119.950 -0.006 0.000 2.457 60 F HA 0.345 4.874 4.527 0.004 0.000 0.330 60 F C 0.092 175.889 175.800 -0.006 0.000 1.069 60 F CA -0.838 57.154 58.000 -0.013 0.000 1.009 60 F CB 1.581 40.578 39.000 -0.006 0.000 1.276 60 F HN 0.512 nan 8.300 nan 0.000 0.492 61 D N 1.026 121.539 120.400 0.188 0.000 2.319 61 D HA 0.357 5.000 4.640 0.005 0.000 0.237 61 D C -2.729 173.627 176.300 0.094 0.000 1.353 61 D CA -1.338 52.726 54.000 0.105 0.000 0.992 61 D CB 0.973 41.804 40.800 0.053 0.000 1.368 61 D HN 0.012 nan 8.370 nan 0.000 0.564 62 P HA 0.068 nan 4.420 nan 0.000 0.270 62 P C -1.774 175.598 177.300 0.119 0.000 1.216 62 P CA -0.829 62.320 63.100 0.082 0.000 0.788 62 P CB 0.324 32.060 31.700 0.061 0.000 0.883 63 P HA -0.074 nan 4.420 nan 0.000 0.226 63 P C 0.020 177.339 177.300 0.031 0.000 1.146 63 P CA 0.875 64.029 63.100 0.091 0.000 0.773 63 P CB 0.024 31.755 31.700 0.051 0.000 0.772 64 L N -1.258 119.938 121.223 -0.045 0.000 1.545 64 L HA -0.040 4.303 4.340 0.005 0.000 0.629 64 L C -0.534 176.286 176.870 -0.084 0.000 1.008 64 L CA -0.055 54.648 54.840 -0.227 0.000 1.322 64 L CB -1.904 39.806 42.059 -0.581 0.000 2.157 64 L HN -0.070 nan 8.230 nan 0.000 1.048 65 E N 2.673 122.877 120.200 0.007 0.000 2.502 65 E HA -0.008 4.346 4.350 0.005 0.000 0.261 65 E C 1.033 177.567 176.600 -0.111 0.000 0.974 65 E CA 0.695 57.074 56.400 -0.035 0.000 0.936 65 E CB 0.937 30.617 29.700 -0.033 0.000 0.926 65 E HN 0.623 nan 8.360 nan 0.000 0.459 66 S N 2.920 118.544 115.700 -0.126 0.000 2.559 66 S HA -0.183 4.290 4.470 0.005 0.000 0.250 66 S C 1.520 175.986 174.600 -0.223 0.000 0.977 66 S CA 1.276 59.392 58.200 -0.139 0.000 0.958 66 S CB -0.050 63.085 63.200 -0.107 0.000 0.751 66 S HN 0.457 nan 8.310 nan 0.000 0.534 67 K N -0.777 119.386 120.400 -0.394 0.000 2.418 67 K HA 0.032 4.356 4.320 0.005 0.000 0.195 67 K C 0.214 176.486 176.600 -0.546 0.000 1.035 67 K CA 0.698 56.660 56.287 -0.541 0.000 1.003 67 K CB 0.012 32.066 32.500 -0.743 0.000 0.793 67 K HN 0.529 nan 8.250 nan 0.000 0.494 68 Y N 0.454 120.693 120.300 -0.102 0.000 2.531 68 Y HA 0.260 4.812 4.550 0.003 0.000 0.249 68 Y C -0.121 175.728 175.900 -0.085 0.000 1.168 68 Y CA -0.687 57.359 58.100 -0.089 0.000 1.226 68 Y CB 0.344 38.735 38.460 -0.115 0.000 1.177 68 Y HN 0.040 nan 8.280 nan 0.000 0.527 69 E N 0.701 120.902 120.200 0.002 0.000 2.259 69 E HA 0.214 4.568 4.350 0.005 0.000 0.281 69 E C -0.675 175.909 176.600 -0.028 0.000 1.027 69 E CA -0.526 55.872 56.400 -0.004 0.000 0.838 69 E CB 0.919 30.604 29.700 -0.026 0.000 1.066 69 E HN 0.248 nan 8.360 nan 0.000 0.401 70 C N 7.289 126.597 119.300 0.013 0.000 2.624 70 C HA 0.243 4.706 4.460 0.005 0.000 0.397 70 C C -1.525 173.493 174.990 0.046 0.000 1.331 70 C CA -1.726 57.306 59.018 0.024 0.000 1.716 70 C CB -0.207 27.586 27.740 0.088 0.000 2.452 70 C HN 0.700 nan 8.230 nan 0.000 0.586 71 P HA -0.012 nan 4.420 nan 0.000 0.236 71 P C 0.767 178.205 177.300 0.230 0.000 1.172 71 P CA 1.354 64.516 63.100 0.102 0.000 0.759 71 P CB -0.057 31.678 31.700 0.058 0.000 0.843 72 I N -3.065 117.654 120.570 0.249 0.000 4.312 72 I HA 0.045 4.218 4.170 0.005 0.000 0.324 72 I C 0.730 176.907 176.117 0.100 0.000 1.298 72 I CA 0.485 61.886 61.300 0.169 0.000 1.231 72 I CB 0.478 38.570 38.000 0.155 0.000 1.152 72 I HN -0.052 nan 8.210 nan 0.000 0.421 73 C N 1.108 120.464 119.300 0.094 0.000 3.512 73 C HA 0.285 4.748 4.460 0.005 0.000 0.276 73 C C 1.151 176.177 174.990 0.060 0.000 1.592 73 C CA -0.658 58.399 59.018 0.064 0.000 1.803 73 C CB 0.099 27.871 27.740 0.054 0.000 2.996 73 C HN 0.396 nan 8.230 nan 0.000 0.590 74 L N -0.354 120.906 121.223 0.060 0.000 3.991 74 L HA -0.223 4.120 4.340 0.005 0.000 0.437 74 L C 0.007 176.914 176.870 0.062 0.000 1.138 74 L CA 1.349 56.219 54.840 0.050 0.000 0.964 74 L CB -1.935 40.150 42.059 0.044 0.000 1.867 74 L HN 0.477 nan 8.230 nan 0.000 1.028 75 M N -0.798 118.844 119.600 0.071 0.000 2.578 75 M HA 0.710 5.193 4.480 0.005 0.000 0.321 75 M C 0.618 176.983 176.300 0.110 0.000 1.182 75 M CA -0.260 55.100 55.300 0.099 0.000 0.965 75 M CB 1.802 34.451 32.600 0.081 0.000 1.694 75 M HN 0.178 nan 8.290 nan 0.000 0.461 76 A N 2.989 125.927 122.820 0.196 0.000 2.587 76 A HA 0.148 4.472 4.320 0.005 0.000 0.233 76 A C -0.159 177.527 177.584 0.169 0.000 1.049 76 A CA -0.011 52.170 52.037 0.240 0.000 0.754 76 A CB -0.542 18.776 19.000 0.529 0.000 0.977 76 A HN 0.877 nan 8.150 nan 0.000 0.509 77 L N 2.912 124.234 121.223 0.164 0.000 2.449 77 L HA 0.045 4.388 4.340 0.005 0.000 0.266 77 L C 1.264 178.161 176.870 0.045 0.000 1.321 77 L CA 0.079 54.978 54.840 0.099 0.000 1.194 77 L CB -0.895 41.245 42.059 0.136 0.000 1.384 77 L HN 0.752 nan 8.230 nan 0.000 0.438 78 R N 1.779 122.122 120.500 -0.262 0.000 2.539 78 R HA 0.151 4.494 4.340 0.005 0.000 0.275 78 R C 0.595 176.808 176.300 -0.146 0.000 1.077 78 R CA 0.184 55.963 56.100 -0.536 0.000 1.097 78 R CB 0.591 30.230 30.300 -1.102 0.000 1.018 78 R HN 0.600 nan 8.270 nan 0.000 0.483 79 E N 1.743 121.918 120.200 -0.042 0.000 4.363 79 E HA -0.321 4.032 4.350 0.005 0.000 0.168 79 E C -0.437 176.198 176.600 0.059 0.000 1.142 79 E CA 1.484 57.891 56.400 0.012 0.000 2.522 79 E CB -1.589 28.113 29.700 0.003 0.000 1.706 79 E HN 0.987 nan 8.360 nan 0.000 0.510 80 A N -0.206 122.662 122.820 0.079 0.000 1.581 80 A HA 0.059 4.382 4.320 0.005 0.000 0.205 80 A C 0.246 177.919 177.584 0.149 0.000 1.265 80 A CA 0.956 53.067 52.037 0.124 0.000 0.666 80 A CB -1.494 17.590 19.000 0.141 0.000 1.155 80 A HN 1.229 nan 8.150 nan 0.000 0.200 81 V N 0.273 120.297 119.914 0.183 0.000 3.046 81 V HA 0.944 5.067 4.120 0.005 0.000 0.316 81 V C -0.289 175.959 176.094 0.256 0.000 1.104 81 V CA -0.204 62.231 62.300 0.226 0.000 1.006 81 V CB 1.885 33.826 31.823 0.196 0.000 1.058 81 V HN 1.452 nan 8.190 nan 0.000 0.440 82 Q N 0.984 120.951 119.800 0.277 0.000 2.413 82 Q HA 0.723 5.067 4.340 0.005 0.000 0.276 82 Q C -0.446 175.652 176.000 0.163 0.000 1.099 82 Q CA -0.397 55.526 55.803 0.199 0.000 0.814 82 Q CB 2.464 31.272 28.738 0.116 0.000 1.379 82 Q HN 1.141 nan 8.270 nan 0.000 0.436 83 T N -0.935 113.715 114.554 0.161 0.000 2.923 83 T HA 0.460 4.813 4.350 0.005 0.000 0.281 83 T C -2.084 172.645 174.700 0.048 0.000 0.995 83 T CA -1.759 60.408 62.100 0.113 0.000 0.985 83 T CB 1.026 69.980 68.868 0.142 0.000 1.114 83 T HN 0.458 nan 8.240 nan 0.000 0.548 84 P HA 0.064 nan 4.420 nan 0.000 0.225 84 P C 0.944 178.251 177.300 0.012 0.000 1.148 84 P CA 0.556 63.651 63.100 -0.009 0.000 0.779 84 P CB -0.367 31.326 31.700 -0.011 0.000 0.780 85 C N -3.590 115.741 119.300 0.051 0.000 2.693 85 C HA 0.690 5.153 4.460 0.005 0.000 0.286 85 C C 1.528 176.684 174.990 0.277 0.000 1.277 85 C CA -0.498 58.578 59.018 0.096 0.000 1.705 85 C CB -1.316 26.421 27.740 -0.005 0.000 1.879 85 C HN 0.380 nan 8.230 nan 0.000 0.607 86 G N 1.091 109.999 108.800 0.181 0.000 2.246 86 G HA2 -0.191 3.772 3.960 0.005 0.000 0.273 86 G HA3 -0.191 3.772 3.960 0.005 0.000 0.273 86 G C -0.538 174.403 174.900 0.068 0.000 1.055 86 G CA 0.298 45.458 45.100 0.100 0.000 0.851 86 G HN 0.776 nan 8.290 nan 0.000 0.500 87 H N -0.779 118.300 119.070 0.015 0.000 2.524 87 H HA 0.702 5.261 4.556 0.006 0.000 0.353 87 H C 0.551 175.852 175.328 -0.045 0.000 1.136 87 H CA -0.642 55.389 56.048 -0.028 0.000 1.193 87 H CB 1.091 30.901 29.762 0.079 0.000 1.558 87 H HN 0.328 nan 8.280 nan 0.000 0.515 88 R N 2.267 122.642 120.500 -0.208 0.000 2.407 88 R HA 0.591 4.934 4.340 0.005 0.000 0.303 88 R C -1.032 174.965 176.300 -0.505 0.000 0.981 88 R CA -0.438 55.557 56.100 -0.175 0.000 0.905 88 R CB 0.981 31.216 30.300 -0.108 0.000 1.099 88 R HN 0.418 nan 8.270 nan 0.000 0.459 89 F N -0.375 119.623 119.950 0.079 0.000 2.711 89 F HA 0.320 4.851 4.527 0.007 0.000 0.313 89 F C -0.480 175.347 175.800 0.045 0.000 1.141 89 F CA -0.924 57.111 58.000 0.058 0.000 0.941 89 F CB 1.125 40.157 39.000 0.053 0.000 1.349 89 F HN 0.355 nan 8.300 nan 0.000 0.464 90 C N 1.885 121.334 119.300 0.249 0.000 2.514 90 C HA 0.205 4.668 4.460 0.005 0.000 0.392 90 C C 2.022 177.074 174.990 0.105 0.000 1.294 90 C CA -0.694 58.390 59.018 0.110 0.000 1.957 90 C CB 0.538 28.303 27.740 0.041 0.000 2.541 90 C HN 0.960 nan 8.230 nan 0.000 0.569 91 K N 2.297 122.740 120.400 0.072 0.000 2.107 91 K HA -0.260 4.063 4.320 0.005 0.000 0.211 91 K C 1.979 178.595 176.600 0.026 0.000 1.049 91 K CA 2.196 58.514 56.287 0.053 0.000 0.927 91 K CB -0.198 32.323 32.500 0.036 0.000 0.714 91 K HN 0.854 nan 8.250 nan 0.000 0.452 92 A N 0.695 123.523 122.820 0.014 0.000 1.855 92 A HA -0.150 4.173 4.320 0.005 0.000 0.215 92 A C 2.494 180.078 177.584 -0.001 0.000 1.191 92 A CA 1.542 53.581 52.037 0.002 0.000 0.613 92 A CB -1.007 17.990 19.000 -0.005 0.000 0.829 92 A HN 0.595 nan 8.150 nan 0.000 0.442 93 C N -0.961 118.348 119.300 0.015 0.000 2.376 93 C HA -0.174 4.289 4.460 0.005 0.000 0.275 93 C C 2.479 177.436 174.990 -0.056 0.000 1.200 93 C CA 1.288 60.314 59.018 0.013 0.000 1.756 93 C CB -1.406 26.386 27.740 0.086 0.000 2.050 93 C HN 0.666 nan 8.230 nan 0.000 0.460 94 I N 0.482 120.998 120.570 -0.091 0.000 2.353 94 I HA -0.069 4.104 4.170 0.005 0.000 0.248 94 I C 2.187 178.227 176.117 -0.129 0.000 1.119 94 I CA 1.391 62.553 61.300 -0.230 0.000 1.417 94 I CB -0.384 37.449 38.000 -0.278 0.000 1.078 94 I HN 0.292 nan 8.210 nan 0.000 0.421 95 I N 0.282 120.818 120.570 -0.057 0.000 2.226 95 I HA -0.321 3.852 4.170 0.005 0.000 0.245 95 I C 2.490 178.590 176.117 -0.028 0.000 1.100 95 I CA 1.412 62.695 61.300 -0.028 0.000 1.374 95 I CB -0.521 37.474 38.000 -0.008 0.000 1.057 95 I HN 0.236 nan 8.210 nan 0.000 0.413 96 K N 0.705 121.085 120.400 -0.033 0.000 2.032 96 K HA -0.246 4.077 4.320 0.005 0.000 0.209 96 K C 2.340 178.914 176.600 -0.044 0.000 1.048 96 K CA 2.031 58.300 56.287 -0.029 0.000 0.927 96 K CB -0.192 32.293 32.500 -0.025 0.000 0.712 96 K HN 0.075 nan 8.250 nan 0.000 0.441 97 S N 0.393 116.049 115.700 -0.074 0.000 2.400 97 S HA -0.093 4.380 4.470 0.005 0.000 0.232 97 S C 1.807 176.361 174.600 -0.078 0.000 1.025 97 S CA 1.197 59.340 58.200 -0.096 0.000 0.993 97 S CB -0.285 62.812 63.200 -0.172 0.000 0.808 97 S HN 0.360 nan 8.310 nan 0.000 0.478 98 I N 0.446 120.987 120.570 -0.048 0.000 2.493 98 I HA -0.128 4.045 4.170 0.005 0.000 0.254 98 I C 2.565 178.702 176.117 0.034 0.000 1.160 98 I CA 1.007 62.323 61.300 0.028 0.000 1.445 98 I CB -0.167 37.875 38.000 0.071 0.000 1.086 98 I HN 0.279 nan 8.210 nan 0.000 0.433 99 R N -0.037 120.462 120.500 -0.002 0.000 2.121 99 R HA 0.027 4.370 4.340 0.005 0.000 0.206 99 R C 1.706 177.966 176.300 -0.068 0.000 1.094 99 R CA 0.510 56.594 56.100 -0.026 0.000 1.055 99 R CB -0.167 30.141 30.300 0.013 0.000 0.964 99 R HN 0.185 nan 8.270 nan 0.000 0.473 100 D N 1.194 121.564 120.400 -0.050 0.000 2.144 100 D HA -0.075 4.568 4.640 0.005 0.000 0.200 100 D C 1.603 177.865 176.300 -0.064 0.000 0.978 100 D CA 1.552 55.522 54.000 -0.050 0.000 0.833 100 D CB 0.020 40.798 40.800 -0.036 0.000 0.961 100 D HN 0.266 nan 8.370 nan 0.000 0.470 101 A N -0.327 122.449 122.820 -0.073 0.000 1.942 101 A HA 0.555 4.878 4.320 0.005 0.000 0.209 101 A C 1.196 178.718 177.584 -0.105 0.000 1.214 101 A CA 1.197 53.188 52.037 -0.076 0.000 0.686 101 A CB 0.391 19.351 19.000 -0.068 0.000 0.871 101 A HN 0.355 nan 8.150 nan 0.000 0.460 102 G N -2.037 106.682 108.800 -0.135 0.000 2.353 102 G HA2 0.317 4.280 3.960 0.005 0.000 0.308 102 G HA3 0.317 4.280 3.960 0.005 0.000 0.308 102 G C -1.231 173.592 174.900 -0.129 0.000 1.418 102 G CA -0.718 44.256 45.100 -0.209 0.000 0.966 102 G HN 0.259 nan 8.290 nan 0.000 0.638 103 H N 1.397 120.442 119.070 -0.042 0.000 2.966 103 H HA 0.395 4.954 4.556 0.005 0.000 0.217 103 H C 0.359 175.659 175.328 -0.046 0.000 1.906 103 H CA 0.450 56.472 56.048 -0.043 0.000 1.351 103 H CB -0.375 29.368 29.762 -0.031 0.000 1.722 103 H HN 0.372 nan 8.280 nan 0.000 0.562 104 K N 0.145 120.566 120.400 0.035 0.000 2.542 104 K HA 0.187 4.510 4.320 0.005 0.000 0.259 104 K C -0.723 175.847 176.600 -0.050 0.000 0.932 104 K CA -0.705 55.576 56.287 -0.009 0.000 0.820 104 K CB 2.576 35.065 32.500 -0.019 0.000 1.345 104 K HN 0.245 nan 8.250 nan 0.000 0.432 105 C N 4.183 123.445 119.300 -0.063 0.000 2.648 105 C HA 0.159 4.622 4.460 0.005 0.000 0.419 105 C C -0.748 174.199 174.990 -0.072 0.000 1.352 105 C CA -1.404 57.560 59.018 -0.090 0.000 1.816 105 C CB -0.185 27.498 27.740 -0.095 0.000 2.598 105 C HN 0.659 nan 8.230 nan 0.000 0.598 106 P HA -0.056 nan 4.420 nan 0.000 0.234 106 P C 1.130 178.493 177.300 0.105 0.000 1.167 106 P CA 1.176 64.272 63.100 -0.007 0.000 0.763 106 P CB 0.111 31.771 31.700 -0.067 0.000 0.835 107 V N 1.295 121.292 119.914 0.139 0.000 2.627 107 V HA -0.052 4.071 4.120 0.005 0.000 0.239 107 V C 2.004 178.106 176.094 0.013 0.000 1.077 107 V CA 2.037 64.415 62.300 0.130 0.000 1.103 107 V CB -0.720 31.287 31.823 0.306 0.000 0.802 107 V HN 0.180 nan 8.190 nan 0.000 0.482 108 D N -1.515 118.810 120.400 -0.125 0.000 2.379 108 D HA 0.022 4.665 4.640 0.005 0.000 0.208 108 D C 1.167 177.430 176.300 -0.062 0.000 1.065 108 D CA 0.414 54.360 54.000 -0.091 0.000 0.848 108 D CB -0.254 40.452 40.800 -0.156 0.000 0.949 108 D HN 0.359 nan 8.370 nan 0.000 0.509 109 N N 0.119 118.781 118.700 -0.063 0.000 2.965 109 N HA -0.190 4.553 4.740 0.005 0.000 0.232 109 N C -0.880 174.605 175.510 -0.042 0.000 0.913 109 N CA 0.614 53.639 53.050 -0.042 0.000 0.981 109 N CB -0.912 37.560 38.487 -0.025 0.000 1.077 109 N HN 0.459 nan 8.380 nan 0.000 0.589 110 E N 0.792 120.958 120.200 -0.057 0.000 2.404 110 E HA 0.191 4.544 4.350 0.005 0.000 0.261 110 E C 0.722 177.303 176.600 -0.031 0.000 1.074 110 E CA -0.077 56.298 56.400 -0.042 0.000 0.917 110 E CB 0.791 30.461 29.700 -0.050 0.000 0.965 110 E HN 0.216 nan 8.360 nan 0.000 0.433 111 I N 2.425 122.986 120.570 -0.015 0.000 2.648 111 I HA 0.022 4.195 4.170 0.005 0.000 0.284 111 I C -0.219 175.896 176.117 -0.003 0.000 1.153 111 I CA 0.202 61.503 61.300 0.002 0.000 1.426 111 I CB 0.182 38.189 38.000 0.011 0.000 1.381 111 I HN 0.260 nan 8.210 nan 0.000 0.571 112 L N 7.579 128.808 121.223 0.010 0.000 2.455 112 L HA 0.566 4.910 4.340 0.005 0.000 0.264 112 L C -1.421 175.438 176.870 -0.018 0.000 0.968 112 L CA -0.215 54.620 54.840 -0.007 0.000 0.827 112 L CB 1.761 43.810 42.059 -0.016 0.000 1.317 112 L HN 0.394 nan 8.230 nan 0.000 0.407 113 L N 4.029 125.215 121.223 -0.063 0.000 2.333 113 L HA 0.435 4.779 4.340 0.005 0.000 0.280 113 L C 1.048 177.864 176.870 -0.091 0.000 1.004 113 L CA -0.675 54.077 54.840 -0.146 0.000 0.820 113 L CB 1.774 43.729 42.059 -0.172 0.000 1.247 113 L HN 0.819 nan 8.230 nan 0.000 0.416 114 E N 3.444 123.590 120.200 -0.090 0.000 2.332 114 E HA -0.331 4.022 4.350 0.005 0.000 0.243 114 E C 0.459 177.047 176.600 -0.022 0.000 1.088 114 E CA 2.209 58.586 56.400 -0.038 0.000 1.048 114 E CB -0.242 29.436 29.700 -0.036 0.000 0.911 114 E HN 0.648 nan 8.360 nan 0.000 0.487 115 N N 0.790 119.470 118.700 -0.032 0.000 2.971 115 N HA 0.125 4.868 4.740 0.005 0.000 0.294 115 N C -0.263 175.247 175.510 -0.001 0.000 1.210 115 N CA 0.379 53.424 53.050 -0.009 0.000 1.157 115 N CB 0.375 38.854 38.487 -0.014 0.000 1.450 115 N HN 0.311 nan 8.380 nan 0.000 0.527 116 Q N 0.020 119.831 119.800 0.017 0.000 1.859 116 Q HA 0.197 4.540 4.340 0.005 0.000 0.180 116 Q C -0.096 175.941 176.000 0.062 0.000 0.765 116 Q CA -0.028 55.791 55.803 0.027 0.000 0.888 116 Q CB 0.677 29.417 28.738 0.003 0.000 1.230 116 Q HN 0.401 nan 8.270 nan 0.000 0.402 117 L N -0.474 120.802 121.223 0.088 0.000 2.777 117 L HA 0.299 4.642 4.340 0.005 0.000 0.195 117 L C 0.740 177.761 176.870 0.252 0.000 1.190 117 L CA 0.055 54.981 54.840 0.144 0.000 0.933 117 L CB -0.067 42.065 42.059 0.122 0.000 1.758 117 L HN 0.086 nan 8.230 nan 0.000 0.515 118 F N -0.012 119.970 119.950 0.052 0.000 2.129 118 F HA 0.381 4.911 4.527 0.004 0.000 0.234 118 F C -1.815 174.013 175.800 0.047 0.000 1.092 118 F CA -0.290 57.740 58.000 0.049 0.000 1.242 118 F CB -0.964 38.071 39.000 0.058 0.000 1.604 118 F HN 0.213 nan 8.300 nan 0.000 0.527 119 P HA 0.215 nan 4.420 nan 0.000 0.287 119 P C -1.335 175.958 177.300 -0.013 0.000 1.292 119 P CA -0.209 62.921 63.100 0.051 0.000 0.879 119 P CB 1.189 32.900 31.700 0.019 0.000 1.214 120 D N 1.073 121.632 120.400 0.265 0.000 2.600 120 D HA 0.013 4.656 4.640 0.005 0.000 0.226 120 D C 0.900 177.311 176.300 0.186 0.000 1.119 120 D CA 0.024 54.218 54.000 0.323 0.000 1.051 120 D CB -0.396 40.583 40.800 0.298 0.000 1.106 120 D HN 0.124 nan 8.370 nan 0.000 0.491 121 N N 1.397 120.142 118.700 0.075 0.000 2.223 121 N HA -0.192 4.551 4.740 0.005 0.000 0.185 121 N C 1.581 177.162 175.510 0.119 0.000 1.016 121 N CA 0.462 53.543 53.050 0.052 0.000 0.863 121 N CB -0.156 38.314 38.487 -0.028 0.000 0.983 121 N HN 0.453 nan 8.380 nan 0.000 0.429 122 F N 1.802 121.792 119.950 0.067 0.000 2.126 122 F HA -0.197 4.332 4.527 0.003 0.000 0.299 122 F C 2.271 178.118 175.800 0.079 0.000 1.096 122 F CA 1.482 59.526 58.000 0.073 0.000 1.255 122 F CB -0.071 38.990 39.000 0.101 0.000 0.997 122 F HN 0.019 nan 8.300 nan 0.000 0.479 123 A N -0.244 122.814 122.820 0.397 0.000 1.969 123 A HA -0.143 4.180 4.320 0.005 0.000 0.218 123 A C 2.183 179.850 177.584 0.139 0.000 1.169 123 A CA 1.433 53.663 52.037 0.322 0.000 0.635 123 A CB -0.555 18.635 19.000 0.317 0.000 0.810 123 A HN 0.417 nan 8.150 nan 0.000 0.445 124 K N -0.603 119.857 120.400 0.101 0.000 2.002 124 K HA -0.107 4.216 4.320 0.005 0.000 0.209 124 K C 2.373 178.951 176.600 -0.037 0.000 1.048 124 K CA 1.383 57.699 56.287 0.049 0.000 0.930 124 K CB -0.198 32.332 32.500 0.050 0.000 0.714 124 K HN 0.339 nan 8.250 nan 0.000 0.438 125 R N 0.928 121.379 120.500 -0.083 0.000 2.091 125 R HA -0.150 4.193 4.340 0.005 0.000 0.238 125 R C 2.164 178.358 176.300 -0.177 0.000 1.136 125 R CA 1.434 57.443 56.100 -0.152 0.000 0.959 125 R CB -0.078 30.084 30.300 -0.230 0.000 0.856 125 R HN 0.281 nan 8.270 nan 0.000 0.437 126 E N 0.344 120.439 120.200 -0.177 0.000 2.058 126 E HA -0.230 4.123 4.350 0.005 0.000 0.194 126 E C 2.101 178.474 176.600 -0.377 0.000 0.997 126 E CA 1.351 57.625 56.400 -0.210 0.000 0.801 126 E CB -0.183 29.483 29.700 -0.057 0.000 0.746 126 E HN 0.399 nan 8.360 nan 0.000 0.450 127 I N 0.914 121.244 120.570 -0.400 0.000 2.163 127 I HA -0.233 3.940 4.170 0.005 0.000 0.240 127 I C 2.074 178.083 176.117 -0.179 0.000 1.081 127 I CA 0.802 61.879 61.300 -0.373 0.000 1.353 127 I CB -0.140 37.767 38.000 -0.155 0.000 1.054 127 I HN 0.024 nan 8.210 nan 0.000 0.407 128 L N 0.315 121.448 121.223 -0.150 0.000 2.798 128 L HA -0.025 4.318 4.340 0.005 0.000 0.254 128 L C 1.091 177.854 176.870 -0.179 0.000 1.176 128 L CA 0.310 55.047 54.840 -0.172 0.000 0.991 128 L CB -0.365 41.608 42.059 -0.143 0.000 1.225 128 L HN 0.139 nan 8.230 nan 0.000 0.420 129 S N -1.175 114.432 115.700 -0.156 0.000 2.817 129 S HA 0.320 4.793 4.470 0.005 0.000 0.262 129 S C 0.482 175.032 174.600 -0.083 0.000 1.051 129 S CA -0.482 57.637 58.200 -0.135 0.000 1.185 129 S CB 0.593 63.715 63.200 -0.131 0.000 1.152 129 S HN 0.138 nan 8.310 nan 0.000 0.653 130 L N 1.466 122.658 121.223 -0.051 0.000 2.439 130 L HA 0.471 4.815 4.340 0.005 0.000 0.261 130 L C 0.024 176.942 176.870 0.080 0.000 1.153 130 L CA -0.476 54.400 54.840 0.060 0.000 0.808 130 L CB 0.255 42.414 42.059 0.167 0.000 1.126 130 L HN 0.154 nan 8.230 nan 0.000 0.460 131 M N 2.441 122.111 119.600 0.115 0.000 2.120 131 M HA 0.261 4.744 4.480 0.005 0.000 0.354 131 M C -0.518 175.749 176.300 -0.055 0.000 1.287 131 M CA -0.414 54.906 55.300 0.033 0.000 1.103 131 M CB 1.031 33.660 32.600 0.048 0.000 1.623 131 M HN 0.307 nan 8.290 nan 0.000 0.471 132 V N 2.367 122.161 119.914 -0.200 0.000 2.435 132 V HA 0.588 4.711 4.120 0.005 0.000 0.290 132 V C -0.280 175.694 176.094 -0.199 0.000 1.030 132 V CA -0.939 61.147 62.300 -0.357 0.000 0.881 132 V CB 1.413 32.944 31.823 -0.487 0.000 0.983 132 V HN 0.832 nan 8.190 nan 0.000 0.445 133 K N 4.910 125.202 120.400 -0.181 0.000 2.231 133 K HA 0.346 4.669 4.320 0.005 0.000 0.255 133 K C 0.086 176.588 176.600 -0.163 0.000 1.108 133 K CA -0.427 55.783 56.287 -0.129 0.000 0.997 133 K CB 0.117 32.569 32.500 -0.081 0.000 1.549 133 K HN 1.091 nan 8.250 nan 0.000 0.419 134 C N 5.273 124.457 119.300 -0.194 0.000 2.149 134 C HA -0.070 4.393 4.460 0.005 0.000 0.391 134 C C -1.675 173.189 174.990 -0.211 0.000 1.484 134 C CA -0.975 57.904 59.018 -0.231 0.000 1.517 134 C CB -0.398 27.150 27.740 -0.320 0.000 2.605 134 C HN 0.733 nan 8.230 nan 0.000 0.561 135 P HA 0.243 nan 4.420 nan 0.000 0.280 135 P C -0.747 176.450 177.300 -0.172 0.000 1.272 135 P CA -0.308 62.703 63.100 -0.150 0.000 0.819 135 P CB 0.301 31.939 31.700 -0.103 0.000 1.122 136 N N 0.756 119.384 118.700 -0.120 0.000 2.473 136 N HA -0.226 4.517 4.740 0.005 0.000 0.298 136 N C 0.586 175.990 175.510 -0.177 0.000 1.390 136 N CA 1.424 54.418 53.050 -0.094 0.000 0.659 136 N CB -0.717 37.746 38.487 -0.039 0.000 0.968 136 N HN 0.643 nan 8.380 nan 0.000 0.508 137 E N 0.260 120.370 120.200 -0.150 0.000 3.668 137 E HA -0.364 3.989 4.350 0.005 0.000 0.379 137 E C 1.147 177.393 176.600 -0.591 0.000 1.449 137 E CA 2.266 58.543 56.400 -0.204 0.000 1.618 137 E CB -1.571 28.162 29.700 0.055 0.000 1.529 137 E HN 1.402 nan 8.360 nan 0.000 0.352 138 G N 0.005 107.929 108.800 -1.460 0.000 2.774 138 G HA2 -0.358 3.605 3.960 0.005 0.000 0.279 138 G HA3 -0.358 3.605 3.960 0.005 0.000 0.279 138 G C 0.364 174.572 174.900 -1.153 0.000 1.372 138 G CA 0.444 44.319 45.100 -2.040 0.000 0.913 138 G HN 1.309 nan 8.290 nan 0.000 0.562 139 C N -1.123 117.781 119.300 -0.660 0.000 2.658 139 C HA 0.489 4.952 4.460 0.005 0.000 0.376 139 C C 1.151 175.950 174.990 -0.319 0.000 1.202 139 C CA -1.325 57.550 59.018 -0.239 0.000 1.435 139 C CB -1.639 26.130 27.740 0.050 0.000 2.076 139 C HN 0.673 nan 8.230 nan 0.000 0.569 140 L N 5.384 126.369 121.223 -0.397 0.000 2.546 140 L HA 0.201 4.545 4.340 0.005 0.000 0.272 140 L C 0.570 177.139 176.870 -0.502 0.000 1.327 140 L CA 1.532 56.152 54.840 -0.366 0.000 1.199 140 L CB -1.517 40.369 42.059 -0.288 0.000 1.401 140 L HN 0.701 nan 8.230 nan 0.000 0.440 141 H N 0.289 119.328 119.070 -0.053 0.000 2.947 141 H HA 0.372 4.930 4.556 0.004 0.000 0.354 141 H C 0.262 175.584 175.328 -0.010 0.000 1.085 141 H CA -1.016 55.036 56.048 0.006 0.000 1.253 141 H CB 1.291 31.109 29.762 0.093 0.000 1.757 141 H HN 0.126 nan 8.280 nan 0.000 0.523 142 K N 2.057 122.538 120.400 0.135 0.000 2.545 142 K HA 0.461 4.784 4.320 0.005 0.000 0.269 142 K C 0.541 177.188 176.600 0.078 0.000 1.071 142 K CA -0.152 56.172 56.287 0.061 0.000 0.919 142 K CB 0.365 32.895 32.500 0.051 0.000 1.169 142 K HN 0.748 nan 8.250 nan 0.000 0.493 143 M N -3.285 116.345 119.600 0.050 0.000 3.138 143 M HA 0.111 4.594 4.480 0.005 0.000 0.195 143 M C -1.665 174.654 176.300 0.032 0.000 0.650 143 M CA -0.578 54.769 55.300 0.078 0.000 0.910 143 M CB 0.523 33.197 32.600 0.124 0.000 1.400 143 M HN 0.345 nan 8.290 nan 0.000 0.597 144 E N 1.415 121.650 120.200 0.058 0.000 2.360 144 E HA 0.172 4.525 4.350 0.005 0.000 0.269 144 E C 0.730 177.246 176.600 -0.139 0.000 1.022 144 E CA -0.418 55.940 56.400 -0.070 0.000 0.887 144 E CB 1.289 30.877 29.700 -0.185 0.000 0.990 144 E HN 0.579 nan 8.360 nan 0.000 0.426 145 L N 5.429 126.545 121.223 -0.178 0.000 2.103 145 L HA -0.294 4.049 4.340 0.005 0.000 0.215 145 L C 2.157 178.876 176.870 -0.251 0.000 1.080 145 L CA 2.055 56.739 54.840 -0.259 0.000 0.764 145 L CB -0.389 41.500 42.059 -0.282 0.000 0.890 145 L HN 0.547 nan 8.230 nan 0.000 0.435 146 R N -1.904 118.434 120.500 -0.270 0.000 2.075 146 R HA -0.109 4.234 4.340 0.005 0.000 0.232 146 R C 1.049 177.247 176.300 -0.171 0.000 1.126 146 R CA 1.392 57.332 56.100 -0.267 0.000 0.963 146 R CB -1.112 28.960 30.300 -0.380 0.000 0.858 146 R HN 0.416 nan 8.270 nan 0.000 0.435 147 H N 0.490 119.520 119.070 -0.068 0.000 2.930 147 H HA 0.197 4.756 4.556 0.004 0.000 0.307 147 H C 0.021 175.338 175.328 -0.018 0.000 1.247 147 H CA -0.213 55.811 56.048 -0.040 0.000 1.181 147 H CB -0.527 29.218 29.762 -0.029 0.000 1.390 147 H HN 0.155 nan 8.280 nan 0.000 0.549 148 L N -0.913 120.337 121.223 0.044 0.000 2.755 148 L HA 0.258 4.601 4.340 0.005 0.000 0.243 148 L C 1.762 178.644 176.870 0.020 0.000 1.579 148 L CA -0.122 54.723 54.840 0.009 0.000 1.669 148 L CB 0.560 42.563 42.059 -0.093 0.000 2.294 148 L HN 0.236 nan 8.230 nan 0.000 0.588 149 E N -0.722 119.474 120.200 -0.007 0.000 4.538 149 E HA -0.422 3.931 4.350 0.005 0.000 0.191 149 E C 1.262 177.865 176.600 0.006 0.000 1.340 149 E CA 2.261 58.660 56.400 -0.002 0.000 2.244 149 E CB -1.102 28.592 29.700 -0.010 0.000 1.902 149 E HN 0.880 nan 8.360 nan 0.000 0.316 150 D N -1.366 119.035 120.400 0.003 0.000 2.178 150 D HA -0.071 4.572 4.640 0.005 0.000 0.201 150 D C 1.603 177.900 176.300 -0.004 0.000 0.980 150 D CA 1.513 55.478 54.000 -0.058 0.000 0.842 150 D CB -0.182 40.580 40.800 -0.065 0.000 0.948 150 D HN 0.483 nan 8.370 nan 0.000 0.472 151 H N -1.100 117.952 119.070 -0.029 0.000 2.547 151 H HA 0.029 4.588 4.556 0.005 0.000 0.266 151 H C 1.579 176.925 175.328 0.031 0.000 0.988 151 H CA 0.267 56.326 56.048 0.018 0.000 1.147 151 H CB 0.494 30.266 29.762 0.017 0.000 1.365 151 H HN -0.031 nan 8.280 nan 0.000 0.589 152 Q N -0.222 119.656 119.800 0.131 0.000 2.392 152 Q HA 0.187 4.530 4.340 0.005 0.000 0.219 152 Q C 1.746 177.793 176.000 0.077 0.000 0.895 152 Q CA 0.797 56.641 55.803 0.068 0.000 0.929 152 Q CB 0.265 29.013 28.738 0.016 0.000 1.077 152 Q HN 0.379 nan 8.270 nan 0.000 0.532 153 A N -0.962 121.884 122.820 0.044 0.000 2.132 153 A HA 0.074 4.397 4.320 0.005 0.000 0.213 153 A C 0.615 178.297 177.584 0.164 0.000 1.154 153 A CA 0.502 52.554 52.037 0.026 0.000 0.753 153 A CB -0.295 18.645 19.000 -0.100 0.000 0.826 153 A HN 0.521 nan 8.150 nan 0.000 0.469 154 H N -1.605 117.518 119.070 0.088 0.000 2.481 154 H HA 0.241 4.800 4.556 0.005 0.000 0.273 154 H C -0.238 175.181 175.328 0.152 0.000 1.145 154 H CA -0.811 55.289 56.048 0.086 0.000 0.964 154 H CB 0.422 30.210 29.762 0.043 0.000 1.722 154 H HN 0.447 nan 8.280 nan 0.000 0.573 155 C N 1.768 121.232 119.300 0.273 0.000 2.345 155 C HA 0.201 4.664 4.460 0.005 0.000 0.369 155 C C 0.802 175.934 174.990 0.237 0.000 1.273 155 C CA -0.286 58.900 59.018 0.280 0.000 2.310 155 C CB 0.805 28.675 27.740 0.217 0.000 2.219 155 C HN 0.702 nan 8.230 nan 0.000 0.587 156 E N 1.309 121.704 120.200 0.325 0.000 3.191 156 E HA 0.296 4.649 4.350 0.005 0.000 0.192 156 E C -0.992 175.523 176.600 -0.142 0.000 0.972 156 E CA -0.012 56.432 56.400 0.073 0.000 1.266 156 E CB -0.313 29.357 29.700 -0.050 0.000 1.076 156 E HN 0.521 nan 8.360 nan 0.000 0.462 157 F N 0.000 119.961 119.950 0.018 0.000 2.286 157 F HA 0.000 4.531 4.527 0.006 0.000 0.279 157 F CA 0.000 58.003 58.000 0.005 0.000 1.383 157 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 157 F HN 0.000 nan 8.300 nan 0.000 0.574