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_A DATA FIRST_RESID 54 DATA SEQUENCE QGYDVEFDPP LESKYECPIC LMALREAVQT PCGHRFCKAC IIKSIRDAGH DATA SEQUENCE KCPVDNEILL ENQLFPDNFA KREILSLMVK CPNEGCLHKM ELRHLEDHQA DATA SEQUENCE HCEFAL 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 0.000 175.957 176.000 -0.072 0.000 1.003 54 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 54 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 55 G N -0.617 108.165 108.800 -0.030 0.000 2.509 55 G HA2 0.327 4.287 3.960 -0.000 0.000 0.269 55 G HA3 0.327 4.287 3.960 -0.000 0.000 0.269 55 G C -0.891 173.959 174.900 -0.084 0.000 1.416 55 G CA -0.362 44.708 45.100 -0.049 0.000 1.052 55 G HN 0.142 nan 8.290 nan 0.000 0.542 56 Y N 0.092 120.468 120.300 0.128 0.000 2.477 56 Y HA 0.231 4.781 4.550 -0.000 0.000 0.349 56 Y C 0.204 176.188 175.900 0.138 0.000 0.977 56 Y CA -0.555 57.622 58.100 0.128 0.000 1.214 56 Y CB 1.059 39.628 38.460 0.182 0.000 1.124 56 Y HN 0.250 nan 8.280 nan 0.000 0.521 57 D N 4.644 125.153 120.400 0.182 0.000 2.508 57 D HA 0.278 4.918 4.640 -0.000 0.000 0.224 57 D C -0.815 175.536 176.300 0.085 0.000 1.171 57 D CA 0.180 54.257 54.000 0.129 0.000 1.006 57 D CB -0.151 40.694 40.800 0.075 0.000 1.073 57 D HN 0.333 nan 8.370 nan 0.000 0.513 58 V N 0.048 120.001 119.914 0.066 0.000 3.188 58 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 58 V C -0.424 175.598 176.094 -0.119 0.000 1.232 58 V CA -1.269 60.976 62.300 -0.091 0.000 1.043 58 V CB 1.815 33.477 31.823 -0.268 0.000 1.068 58 V HN 0.210 nan 8.190 nan 0.000 0.439 59 E N 1.181 121.297 120.200 -0.140 0.000 2.259 59 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 59 E C -1.654 174.846 176.600 -0.167 0.000 1.037 59 E CA -0.523 55.841 56.400 -0.061 0.000 0.854 59 E CB 0.782 30.462 29.700 -0.034 0.000 1.051 59 E HN 0.581 nan 8.360 nan 0.000 0.409 60 F N 3.661 123.619 119.950 0.014 0.000 2.385 60 F HA 0.205 4.732 4.527 -0.000 0.000 0.360 60 F C -0.045 175.759 175.800 0.008 0.000 1.122 60 F CA -0.611 57.394 58.000 0.007 0.000 1.090 60 F CB 1.194 40.206 39.000 0.019 0.000 1.150 60 F HN 0.428 nan 8.300 nan 0.000 0.472 61 D N 5.552 126.031 120.400 0.132 0.000 2.505 61 D HA 0.433 5.073 4.640 -0.000 0.000 0.250 61 D C -2.888 173.460 176.300 0.079 0.000 1.164 61 D CA -2.151 51.901 54.000 0.087 0.000 0.870 61 D CB 1.541 42.362 40.800 0.035 0.000 1.160 61 D HN 0.066 nan 8.370 nan 0.000 0.549 62 P HA 0.151 nan 4.420 nan 0.000 0.269 62 P C -2.476 174.895 177.300 0.119 0.000 1.211 62 P CA -0.698 62.449 63.100 0.078 0.000 0.781 62 P CB -0.149 31.587 31.700 0.060 0.000 0.877 63 P HA -0.015 nan 4.420 nan 0.000 0.269 63 P C -0.415 176.936 177.300 0.085 0.000 1.217 63 P CA -0.149 63.020 63.100 0.115 0.000 0.783 63 P CB 0.255 31.995 31.700 0.067 0.000 0.898 64 L N 2.108 123.362 121.223 0.052 0.000 2.453 64 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 64 L C 0.234 177.050 176.870 -0.091 0.000 1.182 64 L CA 0.584 55.321 54.840 -0.172 0.000 0.858 64 L CB -0.398 41.434 42.059 -0.378 0.000 1.120 64 L HN 0.324 nan 8.230 nan 0.000 0.474 65 E N 2.601 122.748 120.200 -0.088 0.000 2.338 65 E HA 0.048 4.398 4.350 -0.000 0.000 0.272 65 E C 0.974 177.490 176.600 -0.140 0.000 1.029 65 E CA 0.537 56.867 56.400 -0.117 0.000 0.872 65 E CB 0.984 30.571 29.700 -0.189 0.000 1.015 65 E HN 0.837 nan 8.360 nan 0.000 0.417 66 S N 3.696 119.326 115.700 -0.117 0.000 2.440 66 S HA -0.242 4.228 4.470 -0.000 0.000 0.240 66 S C 1.583 176.105 174.600 -0.131 0.000 1.014 66 S CA 1.436 59.579 58.200 -0.095 0.000 0.980 66 S CB -0.252 62.906 63.200 -0.071 0.000 0.775 66 S HN 0.581 nan 8.310 nan 0.000 0.499 67 K N -0.385 119.871 120.400 -0.240 0.000 2.148 67 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 67 K C 0.934 177.411 176.600 -0.205 0.000 1.050 67 K CA 1.209 57.324 56.287 -0.287 0.000 0.942 67 K CB -0.542 31.695 32.500 -0.440 0.000 0.724 67 K HN 0.466 nan 8.250 nan 0.000 0.446 68 Y N 1.832 122.072 120.300 -0.100 0.000 2.461 68 Y HA 0.248 4.797 4.550 -0.000 0.000 0.277 68 Y C 0.169 176.014 175.900 -0.093 0.000 1.182 68 Y CA -0.896 57.141 58.100 -0.104 0.000 1.276 68 Y CB -0.258 38.108 38.460 -0.157 0.000 1.087 68 Y HN 0.228 nan 8.280 nan 0.000 0.519 69 E N 0.147 120.374 120.200 0.045 0.000 2.249 69 E HA 0.233 4.583 4.350 -0.000 0.000 0.280 69 E C -0.700 175.922 176.600 0.036 0.000 1.016 69 E CA -0.551 55.870 56.400 0.036 0.000 0.830 69 E CB 1.098 30.806 29.700 0.013 0.000 1.081 69 E HN 0.203 nan 8.360 nan 0.000 0.395 70 C N 6.944 126.287 119.300 0.072 0.000 2.482 70 C HA 0.296 4.756 4.460 -0.000 0.000 0.378 70 C C -1.462 173.593 174.990 0.109 0.000 1.284 70 C CA -1.812 57.264 59.018 0.097 0.000 1.826 70 C CB 0.016 27.845 27.740 0.148 0.000 2.473 70 C HN 0.718 nan 8.230 nan 0.000 0.562 71 P HA -0.075 nan 4.420 nan 0.000 0.218 71 P C 1.251 178.656 177.300 0.176 0.000 1.149 71 P CA 1.589 64.771 63.100 0.137 0.000 0.817 71 P CB 0.073 31.872 31.700 0.165 0.000 0.785 72 I N -1.223 119.494 120.570 0.246 0.000 2.584 72 I HA -0.117 4.053 4.170 -0.000 0.000 0.255 72 I C 1.956 178.133 176.117 0.100 0.000 1.145 72 I CA 1.176 62.568 61.300 0.154 0.000 1.462 72 I CB -0.290 37.783 38.000 0.122 0.000 1.102 72 I HN 0.143 nan 8.210 nan 0.000 0.433 73 C N -1.351 118.013 119.300 0.107 0.000 3.392 73 C HA 0.404 4.864 4.460 -0.000 0.000 0.301 73 C C 1.046 176.083 174.990 0.079 0.000 1.354 73 C CA -0.633 58.432 59.018 0.078 0.000 1.732 73 C CB 0.015 27.797 27.740 0.069 0.000 2.269 73 C HN 0.397 nan 8.230 nan 0.000 0.673 74 L N 0.589 121.864 121.223 0.087 0.000 3.865 74 L HA -0.154 4.186 4.340 -0.000 0.000 0.408 74 L C -0.045 176.882 176.870 0.095 0.000 1.209 74 L CA 1.296 56.184 54.840 0.079 0.000 0.940 74 L CB -2.282 39.816 42.059 0.065 0.000 1.971 74 L HN 0.558 nan 8.230 nan 0.000 0.899 75 M N -1.154 118.515 119.600 0.115 0.000 2.761 75 M HA 0.774 5.254 4.480 -0.000 0.000 0.305 75 M C 0.821 177.227 176.300 0.176 0.000 1.235 75 M CA -0.619 54.778 55.300 0.163 0.000 0.850 75 M CB 1.302 33.997 32.600 0.158 0.000 1.744 75 M HN 0.079 nan 8.290 nan 0.000 0.480 76 A N 1.319 124.299 122.820 0.266 0.000 2.511 76 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 76 A C 0.081 177.833 177.584 0.279 0.000 1.069 76 A CA -0.332 51.822 52.037 0.193 0.000 0.763 76 A CB -0.417 18.701 19.000 0.197 0.000 1.001 76 A HN 0.801 nan 8.150 nan 0.000 0.498 77 L N 2.600 123.933 121.223 0.183 0.000 2.628 77 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 77 L C 1.204 178.221 176.870 0.245 0.000 1.209 77 L CA 0.500 55.445 54.840 0.175 0.000 0.930 77 L CB -0.116 42.022 42.059 0.131 0.000 1.183 77 L HN 0.751 nan 8.230 nan 0.000 0.492 78 R N 4.044 124.608 120.500 0.107 0.000 2.229 78 R HA 0.168 4.508 4.340 -0.000 0.000 0.332 78 R C -0.332 175.986 176.300 0.031 0.000 0.989 78 R CA -0.543 55.534 56.100 -0.038 0.000 0.842 78 R CB 0.624 30.689 30.300 -0.392 0.000 1.119 78 R HN 0.584 nan 8.270 nan 0.000 0.456 79 E N 1.851 122.105 120.200 0.089 0.000 2.257 79 E HA -0.189 4.161 4.350 -0.000 0.000 0.217 79 E C -1.152 175.502 176.600 0.090 0.000 1.248 79 E CA 0.849 57.292 56.400 0.073 0.000 0.691 79 E CB -1.193 28.529 29.700 0.036 0.000 1.185 79 E HN 0.774 nan 8.360 nan 0.000 0.377 80 A N 0.179 123.062 122.820 0.106 0.000 2.584 80 A HA 0.370 4.690 4.320 -0.000 0.000 0.239 80 A C 0.619 178.279 177.584 0.126 0.000 1.043 80 A CA 0.484 52.590 52.037 0.115 0.000 0.756 80 A CB 0.254 19.316 19.000 0.103 0.000 0.963 80 A HN 1.013 nan 8.150 nan 0.000 0.511 81 V N 0.454 120.458 119.914 0.150 0.000 3.007 81 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 81 V C -0.656 175.553 176.094 0.192 0.000 1.120 81 V CA -0.833 61.573 62.300 0.176 0.000 0.980 81 V CB 1.608 33.537 31.823 0.176 0.000 1.033 81 V HN 0.977 nan 8.190 nan 0.000 0.429 82 Q N 1.237 121.168 119.800 0.218 0.000 2.365 82 Q HA 0.671 5.011 4.340 -0.000 0.000 0.269 82 Q C -0.325 175.830 176.000 0.259 0.000 1.061 82 Q CA -0.513 55.392 55.803 0.171 0.000 0.816 82 Q CB 2.352 31.126 28.738 0.059 0.000 1.325 82 Q HN 1.130 nan 8.270 nan 0.000 0.446 83 T N -0.266 114.425 114.554 0.228 0.000 2.918 83 T HA 0.349 4.699 4.350 -0.000 0.000 0.283 83 T C -2.042 172.749 174.700 0.152 0.000 1.001 83 T CA -1.664 60.595 62.100 0.265 0.000 1.041 83 T CB 1.042 70.102 68.868 0.320 0.000 1.028 83 T HN 0.371 nan 8.240 nan 0.000 0.511 84 P HA -0.073 nan 4.420 nan 0.000 0.216 84 P C 1.593 178.910 177.300 0.028 0.000 1.150 84 P CA 1.089 64.233 63.100 0.073 0.000 0.843 84 P CB -0.376 31.408 31.700 0.141 0.000 0.787 85 C N -3.450 115.912 119.300 0.103 0.000 2.511 85 C HA 0.539 4.999 4.460 -0.000 0.000 0.277 85 C C 1.817 176.827 174.990 0.034 0.000 1.451 85 C CA -0.257 58.833 59.018 0.119 0.000 1.735 85 C CB -1.639 26.239 27.740 0.231 0.000 1.704 85 C HN 0.435 nan 8.230 nan 0.000 0.571 86 G N -0.033 108.739 108.800 -0.047 0.000 2.136 86 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 86 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 86 G C -0.378 174.292 174.900 -0.384 0.000 0.989 86 G CA 0.409 45.379 45.100 -0.217 0.000 0.682 86 G HN 0.787 nan 8.290 nan 0.000 0.522 87 H N -0.314 118.717 119.070 -0.065 0.000 2.502 87 H HA 0.769 5.325 4.556 -0.000 0.000 0.338 87 H C 0.735 175.893 175.328 -0.283 0.000 1.155 87 H CA -0.383 55.547 56.048 -0.196 0.000 1.237 87 H CB 0.866 30.499 29.762 -0.216 0.000 1.534 87 H HN 0.331 nan 8.280 nan 0.000 0.523 88 R N 1.794 122.085 120.500 -0.349 0.000 2.664 88 R HA 0.571 4.911 4.340 -0.000 0.000 0.286 88 R C -1.098 174.839 176.300 -0.606 0.000 0.967 88 R CA -0.565 55.364 56.100 -0.284 0.000 0.933 88 R CB 1.353 31.590 30.300 -0.105 0.000 1.146 88 R HN 0.418 nan 8.270 nan 0.000 0.468 89 F N -0.696 119.312 119.950 0.096 0.000 2.754 89 F HA 0.384 4.911 4.527 -0.001 0.000 0.320 89 F C -0.370 175.471 175.800 0.068 0.000 1.156 89 F CA -0.952 57.094 58.000 0.077 0.000 0.950 89 F CB 1.255 40.293 39.000 0.063 0.000 1.388 89 F HN 0.348 nan 8.300 nan 0.000 0.485 90 C N 1.782 121.246 119.300 0.273 0.000 2.527 90 C HA 0.221 4.681 4.460 -0.000 0.000 0.396 90 C C 1.902 176.974 174.990 0.136 0.000 1.289 90 C CA -0.715 58.393 59.018 0.149 0.000 2.047 90 C CB 0.696 28.487 27.740 0.085 0.000 2.568 90 C HN 0.933 nan 8.230 nan 0.000 0.573 91 K N 3.150 123.610 120.400 0.099 0.000 2.127 91 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 91 K C 1.857 178.477 176.600 0.033 0.000 1.050 91 K CA 2.474 58.803 56.287 0.070 0.000 0.929 91 K CB -0.312 32.215 32.500 0.045 0.000 0.715 91 K HN 0.805 nan 8.250 nan 0.000 0.457 92 A N -0.628 122.202 122.820 0.017 0.000 2.067 92 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 92 A C 2.310 179.887 177.584 -0.012 0.000 1.156 92 A CA 1.254 53.288 52.037 -0.005 0.000 0.683 92 A CB -0.637 18.353 19.000 -0.016 0.000 0.808 92 A HN 0.539 nan 8.150 nan 0.000 0.455 93 C N -1.578 117.727 119.300 0.008 0.000 2.505 93 C HA 0.089 4.549 4.460 -0.000 0.000 0.279 93 C C 2.314 177.232 174.990 -0.119 0.000 1.316 93 C CA 0.763 59.771 59.018 -0.017 0.000 1.720 93 C CB -0.961 26.811 27.740 0.054 0.000 2.050 93 C HN 0.644 nan 8.230 nan 0.000 0.493 94 I N 0.984 121.458 120.570 -0.160 0.000 2.676 94 I HA -0.043 4.127 4.170 -0.000 0.000 0.259 94 I C 1.985 177.986 176.117 -0.193 0.000 1.194 94 I CA 1.363 62.450 61.300 -0.354 0.000 1.473 94 I CB -0.361 37.401 38.000 -0.397 0.000 1.096 94 I HN 0.164 nan 8.210 nan 0.000 0.443 95 I N 0.358 120.865 120.570 -0.105 0.000 2.286 95 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 95 I C 2.347 178.420 176.117 -0.073 0.000 1.104 95 I CA 1.179 62.431 61.300 -0.080 0.000 1.397 95 I CB -1.324 36.645 38.000 -0.051 0.000 1.072 95 I HN 0.291 nan 8.210 nan 0.000 0.417 96 K N 0.547 120.906 120.400 -0.068 0.000 2.148 96 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 96 K C 2.327 178.891 176.600 -0.061 0.000 1.050 96 K CA 1.457 57.713 56.287 -0.052 0.000 0.942 96 K CB 0.100 32.575 32.500 -0.042 0.000 0.724 96 K HN 0.095 nan 8.250 nan 0.000 0.446 97 S N 0.246 115.884 115.700 -0.104 0.000 2.425 97 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 97 S C 1.802 176.360 174.600 -0.070 0.000 1.024 97 S CA 0.354 58.488 58.200 -0.109 0.000 0.951 97 S CB -0.055 63.022 63.200 -0.206 0.000 0.796 97 S HN 0.315 nan 8.310 nan 0.000 0.498 98 I N 0.937 121.462 120.570 -0.076 0.000 2.286 98 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 98 I C 2.622 178.786 176.117 0.079 0.000 1.104 98 I CA 0.942 62.235 61.300 -0.012 0.000 1.397 98 I CB -0.169 37.765 38.000 -0.110 0.000 1.072 98 I HN 0.203 nan 8.210 nan 0.000 0.417 99 R N 0.804 121.316 120.500 0.019 0.000 2.189 99 R HA -0.074 4.266 4.340 -0.000 0.000 0.218 99 R C -0.178 176.147 176.300 0.041 0.000 1.074 99 R CA 1.094 57.221 56.100 0.044 0.000 0.991 99 R CB -0.034 30.270 30.300 0.006 0.000 0.883 99 R HN 0.473 nan 8.270 nan 0.000 0.457 100 D N -2.052 118.359 120.400 0.018 0.000 3.256 100 D HA 0.240 4.880 4.640 -0.000 0.000 0.332 100 D C -0.210 176.087 176.300 -0.005 0.000 1.327 100 D CA -0.006 53.997 54.000 0.005 0.000 0.735 100 D CB 1.194 41.993 40.800 -0.003 0.000 1.280 100 D HN 0.115 nan 8.370 nan 0.000 0.572 101 A N -0.207 122.613 122.820 -0.001 0.000 2.590 101 A HA 0.585 4.904 4.320 -0.000 0.000 0.153 101 A C 0.822 178.402 177.584 -0.006 0.000 1.705 101 A CA 0.485 52.514 52.037 -0.012 0.000 1.228 101 A CB 0.665 19.649 19.000 -0.026 0.000 1.463 101 A HN 1.006 nan 8.150 nan 0.000 0.425 102 G N -0.834 107.979 108.800 0.021 0.000 2.406 102 G HA2 0.175 4.135 3.960 -0.000 0.000 0.680 102 G HA3 0.175 4.135 3.960 -0.000 0.000 0.680 102 G C -0.728 174.264 174.900 0.154 0.000 1.338 102 G CA -0.387 44.726 45.100 0.023 0.000 0.941 102 G HN 0.591 nan 8.290 nan 0.000 0.633 103 H N 1.229 120.283 119.070 -0.027 0.000 2.672 103 H HA 0.278 4.833 4.556 -0.000 0.000 0.262 103 H C 0.755 176.074 175.328 -0.015 0.000 1.577 103 H CA 0.272 56.306 56.048 -0.023 0.000 1.183 103 H CB -0.050 29.704 29.762 -0.013 0.000 1.546 103 H HN 0.545 nan 8.280 nan 0.000 0.502 104 K N -0.245 120.206 120.400 0.085 0.000 2.443 104 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 104 K C -0.807 175.800 176.600 0.012 0.000 0.972 104 K CA -1.000 55.314 56.287 0.044 0.000 0.833 104 K CB 1.650 34.165 32.500 0.026 0.000 1.317 104 K HN 0.078 nan 8.250 nan 0.000 0.441 105 C N 3.403 122.720 119.300 0.027 0.000 2.576 105 C HA 0.259 4.719 4.460 -0.000 0.000 0.401 105 C C -0.764 174.230 174.990 0.007 0.000 1.314 105 C CA -1.731 57.309 59.018 0.036 0.000 1.855 105 C CB 0.008 27.808 27.740 0.100 0.000 2.537 105 C HN 0.775 nan 8.230 nan 0.000 0.578 106 P HA -0.115 nan 4.420 nan 0.000 0.219 106 P C 1.427 178.738 177.300 0.019 0.000 1.146 106 P CA 1.530 64.633 63.100 0.005 0.000 0.808 106 P CB -0.017 31.677 31.700 -0.009 0.000 0.779 107 V N 1.202 121.118 119.914 0.004 0.000 2.809 107 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 107 V C 1.291 177.291 176.094 -0.158 0.000 1.080 107 V CA 2.245 64.453 62.300 -0.153 0.000 1.102 107 V CB -1.151 30.334 31.823 -0.563 0.000 0.705 107 V HN 0.305 nan 8.190 nan 0.000 0.475 108 D N -3.163 117.169 120.400 -0.113 0.000 2.583 108 D HA 0.055 4.695 4.640 -0.000 0.000 0.282 108 D C 0.335 176.626 176.300 -0.014 0.000 1.485 108 D CA -0.070 53.898 54.000 -0.053 0.000 0.834 108 D CB -1.576 39.199 40.800 -0.042 0.000 1.258 108 D HN 0.366 nan 8.370 nan 0.000 0.470 109 N N 0.241 118.934 118.700 -0.011 0.000 2.713 109 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 109 N C -0.521 174.999 175.510 0.016 0.000 1.117 109 N CA 0.903 53.955 53.050 0.003 0.000 0.770 109 N CB -0.509 37.979 38.487 0.001 0.000 1.137 109 N HN 0.495 nan 8.380 nan 0.000 0.566 110 E N 1.266 121.481 120.200 0.025 0.000 2.338 110 E HA 0.096 4.446 4.350 -0.000 0.000 0.272 110 E C 0.564 177.194 176.600 0.051 0.000 1.029 110 E CA -0.563 55.862 56.400 0.041 0.000 0.872 110 E CB 0.616 30.349 29.700 0.056 0.000 1.015 110 E HN 0.054 nan 8.360 nan 0.000 0.417 111 I N 5.254 125.855 120.570 0.052 0.000 2.906 111 I HA -0.220 3.950 4.170 -0.000 0.000 0.302 111 I C 1.000 177.161 176.117 0.073 0.000 1.220 111 I CA 0.707 62.045 61.300 0.063 0.000 1.441 111 I CB -0.066 37.969 38.000 0.059 0.000 1.336 111 I HN 0.680 nan 8.210 nan 0.000 0.565 112 L N 7.786 129.054 121.223 0.076 0.000 2.777 112 L HA 0.498 4.838 4.340 -0.000 0.000 0.172 112 L C 0.374 177.264 176.870 0.032 0.000 1.179 112 L CA 0.447 55.326 54.840 0.065 0.000 0.859 112 L CB 0.080 42.168 42.059 0.048 0.000 1.269 112 L HN 0.589 nan 8.230 nan 0.000 0.511 113 L N 0.947 122.154 121.223 -0.028 0.000 1.096 113 L HA -0.226 4.114 4.340 -0.000 0.000 0.399 113 L C 0.849 177.648 176.870 -0.118 0.000 1.003 113 L CA 0.498 55.268 54.840 -0.117 0.000 1.217 113 L CB -0.136 41.904 42.059 -0.032 0.000 0.817 113 L HN 0.634 nan 8.230 nan 0.000 0.447 114 E N 2.964 123.049 120.200 -0.191 0.000 2.204 114 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 114 E C 1.356 177.898 176.600 -0.097 0.000 0.990 114 E CA 1.517 57.836 56.400 -0.136 0.000 0.821 114 E CB 0.067 29.673 29.700 -0.157 0.000 0.750 114 E HN 0.706 nan 8.360 nan 0.000 0.477 115 N N 0.456 119.099 118.700 -0.096 0.000 2.421 115 N HA -0.097 4.643 4.740 -0.000 0.000 0.201 115 N C -0.032 175.395 175.510 -0.139 0.000 1.198 115 N CA 0.300 53.286 53.050 -0.106 0.000 0.838 115 N CB 0.392 38.827 38.487 -0.088 0.000 1.011 115 N HN 0.216 nan 8.380 nan 0.000 0.463 116 Q N 0.619 120.367 119.800 -0.087 0.000 2.182 116 Q HA 0.371 4.710 4.340 -0.000 0.000 0.305 116 Q C -0.834 175.207 176.000 0.069 0.000 0.880 116 Q CA -0.141 55.639 55.803 -0.039 0.000 1.131 116 Q CB 0.906 29.710 28.738 0.110 0.000 1.237 116 Q HN 0.287 nan 8.270 nan 0.000 0.447 117 L N 1.548 122.743 121.223 -0.047 0.000 2.295 117 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 117 L C -0.796 176.098 176.870 0.040 0.000 1.018 117 L CA -0.682 54.219 54.840 0.100 0.000 0.841 117 L CB 0.370 42.466 42.059 0.061 0.000 1.218 117 L HN 0.130 nan 8.230 nan 0.000 0.424 118 F N 3.471 123.455 119.950 0.056 0.000 2.410 118 F HA 0.390 4.917 4.527 -0.000 0.000 0.348 118 F C -1.842 173.995 175.800 0.062 0.000 1.106 118 F CA -2.873 55.158 58.000 0.051 0.000 1.163 118 F CB 0.288 39.315 39.000 0.045 0.000 1.129 118 F HN 0.246 nan 8.300 nan 0.000 0.516 119 P HA -0.057 nan 4.420 nan 0.000 0.263 119 P C -0.398 177.014 177.300 0.185 0.000 1.195 119 P CA 0.148 63.342 63.100 0.156 0.000 0.762 119 P CB 0.431 32.197 31.700 0.110 0.000 0.799 120 D N 3.710 124.208 120.400 0.164 0.000 2.563 120 D HA 0.037 4.677 4.640 -0.000 0.000 0.222 120 D C 0.705 177.112 176.300 0.178 0.000 1.145 120 D CA -0.020 54.084 54.000 0.174 0.000 1.001 120 D CB -0.343 40.542 40.800 0.142 0.000 1.049 120 D HN 0.172 nan 8.370 nan 0.000 0.515 121 N N 1.693 120.512 118.700 0.199 0.000 2.289 121 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 121 N C 1.329 176.889 175.510 0.083 0.000 1.016 121 N CA 0.825 53.943 53.050 0.114 0.000 0.872 121 N CB 0.012 38.541 38.487 0.069 0.000 0.973 121 N HN 0.394 nan 8.380 nan 0.000 0.433 122 F N 1.470 121.435 119.950 0.024 0.000 2.128 122 F HA 0.029 4.556 4.527 0.000 0.000 0.295 122 F C 2.529 178.335 175.800 0.010 0.000 1.100 122 F CA 0.699 58.712 58.000 0.022 0.000 1.260 122 F CB -0.806 38.214 39.000 0.035 0.000 1.009 122 F HN -0.018 nan 8.300 nan 0.000 0.476 123 A N -0.075 122.879 122.820 0.224 0.000 1.902 123 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 123 A C 2.279 179.794 177.584 -0.114 0.000 1.181 123 A CA 1.840 53.913 52.037 0.061 0.000 0.623 123 A CB -0.779 18.308 19.000 0.144 0.000 0.818 123 A HN 0.340 nan 8.150 nan 0.000 0.443 124 K N -0.592 119.798 120.400 -0.017 0.000 2.057 124 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 124 K C 2.295 178.848 176.600 -0.077 0.000 1.049 124 K CA 1.636 57.907 56.287 -0.027 0.000 0.931 124 K CB -0.181 32.333 32.500 0.022 0.000 0.714 124 K HN 0.372 nan 8.250 nan 0.000 0.440 125 R N 0.764 121.219 120.500 -0.075 0.000 2.073 125 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 125 R C 2.240 178.476 176.300 -0.106 0.000 1.134 125 R CA 2.139 58.183 56.100 -0.094 0.000 0.952 125 R CB -0.026 30.202 30.300 -0.119 0.000 0.850 125 R HN 0.469 nan 8.270 nan 0.000 0.433 126 E N -0.198 119.932 120.200 -0.117 0.000 2.285 126 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 126 E C 1.871 178.331 176.600 -0.233 0.000 0.997 126 E CA 0.810 57.137 56.400 -0.121 0.000 0.845 126 E CB -0.093 29.596 29.700 -0.018 0.000 0.782 126 E HN 0.406 nan 8.360 nan 0.000 0.491 127 I N 1.193 121.533 120.570 -0.383 0.000 2.353 127 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 127 I C 2.277 178.275 176.117 -0.198 0.000 1.119 127 I CA 0.830 61.895 61.300 -0.393 0.000 1.417 127 I CB -0.043 37.697 38.000 -0.435 0.000 1.078 127 I HN 0.104 nan 8.210 nan 0.000 0.421 128 L N -0.336 120.777 121.223 -0.183 0.000 2.478 128 L HA -0.053 4.287 4.340 -0.000 0.000 0.223 128 L C 1.930 178.735 176.870 -0.108 0.000 1.140 128 L CA 0.590 55.331 54.840 -0.165 0.000 0.842 128 L CB -0.246 41.731 42.059 -0.137 0.000 0.953 128 L HN 0.098 nan 8.230 nan 0.000 0.452 129 S N -0.417 115.238 115.700 -0.075 0.000 2.556 129 S HA 0.263 4.733 4.470 -0.000 0.000 0.216 129 S C 0.709 175.312 174.600 0.005 0.000 0.970 129 S CA -0.255 57.927 58.200 -0.029 0.000 0.912 129 S CB 0.080 63.265 63.200 -0.024 0.000 0.790 129 S HN 0.151 nan 8.310 nan 0.000 0.504 130 L N 1.965 123.201 121.223 0.022 0.000 2.417 130 L HA 0.309 4.649 4.340 -0.000 0.000 0.268 130 L C 0.386 177.303 176.870 0.079 0.000 1.158 130 L CA -0.299 54.601 54.840 0.100 0.000 0.819 130 L CB 0.206 42.408 42.059 0.238 0.000 1.112 130 L HN 0.124 nan 8.230 nan 0.000 0.458 131 M N 3.033 122.682 119.600 0.081 0.000 2.185 131 M HA 0.308 4.788 4.480 -0.000 0.000 0.357 131 M C -0.208 176.070 176.300 -0.036 0.000 1.260 131 M CA 0.140 55.451 55.300 0.019 0.000 1.124 131 M CB 1.045 33.659 32.600 0.024 0.000 1.600 131 M HN 0.447 nan 8.290 nan 0.000 0.467 132 V N 4.026 123.860 119.914 -0.133 0.000 3.167 132 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 132 V C -1.191 174.800 176.094 -0.172 0.000 1.207 132 V CA -0.902 61.241 62.300 -0.263 0.000 1.059 132 V CB 2.799 34.330 31.823 -0.486 0.000 1.079 132 V HN 0.916 nan 8.190 nan 0.000 0.446 133 K N 1.963 122.258 120.400 -0.176 0.000 2.259 133 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 133 K C -0.804 175.736 176.600 -0.100 0.000 0.942 133 K CA -0.522 55.697 56.287 -0.113 0.000 0.816 133 K CB 1.599 34.047 32.500 -0.088 0.000 1.155 133 K HN 0.889 nan 8.250 nan 0.000 0.428 134 C N 4.902 124.165 119.300 -0.061 0.000 2.590 134 C HA 0.157 4.617 4.460 -0.000 0.000 0.411 134 C C -1.300 173.675 174.990 -0.026 0.000 1.420 134 C CA -1.253 57.762 59.018 -0.006 0.000 1.643 134 C CB -0.119 27.672 27.740 0.085 0.000 2.528 134 C HN 0.635 nan 8.230 nan 0.000 0.606 135 P HA 0.098 nan 4.420 nan 0.000 0.249 135 P C 0.077 177.371 177.300 -0.009 0.000 1.544 135 P CA 0.421 63.510 63.100 -0.018 0.000 0.932 135 P CB -0.169 31.527 31.700 -0.006 0.000 1.524 136 N N 0.998 119.690 118.700 -0.014 0.000 2.313 136 N HA 0.008 4.748 4.740 -0.000 0.000 0.207 136 N C 0.088 175.538 175.510 -0.100 0.000 1.141 136 N CA 0.018 53.065 53.050 -0.004 0.000 0.830 136 N CB -0.207 38.328 38.487 0.079 0.000 1.008 136 N HN 0.336 nan 8.380 nan 0.000 0.481 137 E N -0.311 119.808 120.200 -0.136 0.000 3.487 137 E HA -0.270 4.079 4.350 -0.000 0.000 0.335 137 E C 0.806 177.183 176.600 -0.373 0.000 1.700 137 E CA 0.670 56.966 56.400 -0.173 0.000 1.219 137 E CB -0.670 28.987 29.700 -0.071 0.000 0.671 137 E HN 0.570 nan 8.360 nan 0.000 0.348 138 G N 2.079 110.594 108.800 -0.474 0.000 2.561 138 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.203 138 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.203 138 G C 0.569 174.861 174.900 -1.013 0.000 1.101 138 G CA -0.099 44.555 45.100 -0.744 0.000 0.711 138 G HN 1.101 nan 8.290 nan 0.000 0.511 139 C N 1.960 120.522 119.300 -1.230 0.000 2.676 139 C HA 0.638 5.097 4.460 -0.000 0.000 0.416 139 C C 1.639 176.507 174.990 -0.203 0.000 1.299 139 C CA 0.711 59.418 59.018 -0.518 0.000 2.048 139 C CB -0.382 27.299 27.740 -0.098 0.000 2.713 139 C HN 0.559 nan 8.230 nan 0.000 0.624 140 L N 5.579 126.761 121.223 -0.069 0.000 3.218 140 L HA 0.324 4.664 4.340 -0.000 0.000 0.279 140 L C 0.550 177.353 176.870 -0.113 0.000 1.287 140 L CA -0.095 54.691 54.840 -0.090 0.000 1.024 140 L CB -0.766 41.239 42.059 -0.089 0.000 1.409 140 L HN 0.684 nan 8.230 nan 0.000 0.580 141 H N 2.871 121.895 119.070 -0.077 0.000 2.525 141 H HA 0.441 4.997 4.556 -0.000 0.000 0.339 141 H C -0.326 174.890 175.328 -0.187 0.000 1.109 141 H CA -0.017 55.938 56.048 -0.155 0.000 1.352 141 H CB 1.696 31.263 29.762 -0.325 0.000 1.461 141 H HN 0.232 nan 8.280 nan 0.000 0.533 142 K N 3.370 123.757 120.400 -0.023 0.000 2.468 142 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 142 K C -0.721 175.846 176.600 -0.055 0.000 0.932 142 K CA -0.905 55.346 56.287 -0.060 0.000 0.794 142 K CB 2.608 35.077 32.500 -0.052 0.000 1.241 142 K HN 0.563 nan 8.250 nan 0.000 0.428 143 M N -0.512 119.046 119.600 -0.070 0.000 3.084 143 M HA 0.379 4.859 4.480 -0.000 0.000 0.273 143 M C -1.551 174.737 176.300 -0.021 0.000 1.242 143 M CA -0.785 54.490 55.300 -0.042 0.000 0.819 143 M CB 1.618 34.185 32.600 -0.055 0.000 1.625 143 M HN 0.753 nan 8.290 nan 0.000 0.493 144 E N 1.191 121.413 120.200 0.038 0.000 2.415 144 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 144 E C 0.736 177.339 176.600 0.006 0.000 0.995 144 E CA -0.295 56.136 56.400 0.052 0.000 0.915 144 E CB 0.987 30.775 29.700 0.146 0.000 0.951 144 E HN 0.589 nan 8.360 nan 0.000 0.449 145 L N 6.117 127.295 121.223 -0.074 0.000 2.089 145 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 145 L C 2.238 179.024 176.870 -0.141 0.000 1.079 145 L CA 2.084 56.827 54.840 -0.161 0.000 0.758 145 L CB -0.537 41.366 42.059 -0.261 0.000 0.891 145 L HN 0.655 nan 8.230 nan 0.000 0.433 146 R N -1.560 118.850 120.500 -0.150 0.000 2.170 146 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 146 R C 1.592 177.718 176.300 -0.291 0.000 1.145 146 R CA 2.126 58.087 56.100 -0.231 0.000 0.984 146 R CB -0.331 29.787 30.300 -0.304 0.000 0.869 146 R HN 0.624 nan 8.270 nan 0.000 0.455 147 H N -0.986 118.058 119.070 -0.043 0.000 2.622 147 H HA 0.039 4.595 4.556 -0.000 0.000 0.269 147 H C 1.353 176.669 175.328 -0.020 0.000 0.977 147 H CA 0.165 56.195 56.048 -0.030 0.000 1.179 147 H CB 0.487 30.231 29.762 -0.030 0.000 1.458 147 H HN 0.067 nan 8.280 nan 0.000 0.531 148 L N 1.595 122.854 121.223 0.060 0.000 1.991 148 L HA -0.273 4.067 4.340 -0.000 0.000 0.221 148 L C 2.180 179.098 176.870 0.081 0.000 1.079 148 L CA 2.061 56.933 54.840 0.054 0.000 0.778 148 L CB -0.621 41.443 42.059 0.008 0.000 0.893 148 L HN 0.337 nan 8.230 nan 0.000 0.437 149 E N -1.024 119.206 120.200 0.050 0.000 2.065 149 E HA -0.325 4.025 4.350 -0.000 0.000 0.201 149 E C 2.026 178.620 176.600 -0.010 0.000 1.016 149 E CA 1.790 58.206 56.400 0.027 0.000 0.818 149 E CB -0.261 29.453 29.700 0.023 0.000 0.749 149 E HN 0.647 nan 8.360 nan 0.000 0.453 150 D N -0.775 119.622 120.400 -0.004 0.000 2.104 150 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 150 D C 1.905 178.093 176.300 -0.186 0.000 0.994 150 D CA 1.547 55.503 54.000 -0.073 0.000 0.830 150 D CB -0.248 40.556 40.800 0.008 0.000 0.959 150 D HN 0.310 nan 8.370 nan 0.000 0.452 151 H N 0.532 119.503 119.070 -0.166 0.000 2.390 151 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 151 H C 2.006 177.232 175.328 -0.171 0.000 1.106 151 H CA 2.419 58.347 56.048 -0.199 0.000 1.297 151 H CB -0.227 29.446 29.762 -0.148 0.000 1.375 151 H HN -0.001 nan 8.280 nan 0.000 0.509 152 Q N 0.562 120.228 119.800 -0.223 0.000 2.133 152 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 152 Q C 2.271 178.146 176.000 -0.208 0.000 0.991 152 Q CA 1.970 57.653 55.803 -0.199 0.000 0.867 152 Q CB -0.884 27.816 28.738 -0.063 0.000 0.911 152 Q HN 0.634 nan 8.270 nan 0.000 0.417 153 A N -1.106 121.577 122.820 -0.230 0.000 2.259 153 A HA -0.136 4.184 4.320 -0.000 0.000 0.212 153 A C 0.417 178.066 177.584 0.108 0.000 1.178 153 A CA 1.291 53.260 52.037 -0.115 0.000 0.734 153 A CB -0.588 18.314 19.000 -0.163 0.000 0.774 153 A HN 0.650 nan 8.150 nan 0.000 0.481 154 H N -2.984 115.956 119.070 -0.217 0.000 2.777 154 H HA 0.207 4.763 4.556 -0.000 0.000 0.244 154 H C -0.540 174.618 175.328 -0.282 0.000 1.185 154 H CA -0.970 54.953 56.048 -0.208 0.000 0.945 154 H CB 0.208 29.867 29.762 -0.171 0.000 1.994 154 H HN 0.363 nan 8.280 nan 0.000 0.638 155 C N 2.047 121.240 119.300 -0.179 0.000 2.463 155 C HA 0.088 4.548 4.460 -0.000 0.000 0.380 155 C C 1.750 176.760 174.990 0.033 0.000 1.264 155 C CA -0.332 58.630 59.018 -0.093 0.000 2.161 155 C CB 0.580 28.291 27.740 -0.049 0.000 2.515 155 C HN 0.568 nan 8.230 nan 0.000 0.565 156 E N 2.473 122.739 120.200 0.110 0.000 2.208 156 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 156 E C -0.230 176.201 176.600 -0.282 0.000 0.988 156 E CA 1.038 57.363 56.400 -0.124 0.000 0.828 156 E CB -0.086 29.471 29.700 -0.237 0.000 0.763 156 E HN 0.650 nan 8.360 nan 0.000 0.478 157 F N -0.032 119.940 119.950 0.036 0.000 2.427 157 F HA 0.622 5.149 4.527 -0.000 0.000 0.346 157 F C 0.662 176.471 175.800 0.016 0.000 1.120 157 F CA -0.654 57.364 58.000 0.030 0.000 1.033 157 F CB 1.645 40.672 39.000 0.044 0.000 1.126 157 F HN -0.062 nan 8.300 nan 0.000 0.462 158 A N 1.734 124.644 122.820 0.149 0.000 5.534 158 A HA 0.506 4.826 4.320 -0.000 0.000 0.112 158 A C -1.041 176.575 177.584 0.053 0.000 1.126 158 A CA -0.730 51.359 52.037 0.088 0.000 1.849 158 A CB 0.023 19.054 19.000 0.051 0.000 2.644 158 A HN 0.537 nan 8.150 nan 0.000 1.204 159 L N 0.000 121.241 121.223 0.030 0.000 2.949 159 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 159 L CA 0.000 54.852 54.840 0.020 0.000 0.813 159 L CB 0.000 42.066 42.059 0.012 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502