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 3m9e_1_A DATA FIRST_RESID 104 DATA SEQUENCE ELCVVCGDKA TGYHYRCITC EGCKGFFRRT IQKSLHPSYS CKYEGKCIID DATA SEQUENCE KVTRNQCQEC RFKKCIYVGM ATDLVLDDSK RLAKRKLIEE NREKRRREEL DATA SEQUENCE Q 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.572 176.600 -0.047 0.000 1.382 104 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 104 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 105 L N 1.635 122.829 121.223 -0.047 0.000 2.362 105 L HA 0.455 4.793 4.340 -0.003 0.000 0.275 105 L C 0.317 177.169 176.870 -0.031 0.000 0.998 105 L CA -0.937 53.885 54.840 -0.031 0.000 0.820 105 L CB 2.210 44.256 42.059 -0.022 0.000 1.270 105 L HN 0.285 nan 8.230 nan 0.000 0.415 106 C N 3.294 122.585 119.300 -0.014 0.000 2.590 106 C HA 0.040 4.498 4.460 -0.003 0.000 0.411 106 C C 2.030 177.019 174.990 -0.003 0.000 1.420 106 C CA -0.191 58.826 59.018 -0.001 0.000 1.643 106 C CB 0.013 27.764 27.740 0.019 0.000 2.528 106 C HN 0.706 nan 8.230 nan 0.000 0.606 107 V N 5.173 125.084 119.914 -0.006 0.000 2.913 107 V HA -0.045 4.073 4.120 -0.003 0.000 0.260 107 V C 1.714 177.818 176.094 0.015 0.000 1.098 107 V CA 1.864 64.162 62.300 -0.004 0.000 1.121 107 V CB -0.986 30.826 31.823 -0.019 0.000 0.714 107 V HN 0.802 nan 8.190 nan 0.000 0.487 108 V N 0.482 120.408 119.914 0.019 0.000 2.426 108 V HA -0.100 4.018 4.120 -0.003 0.000 0.242 108 V C 2.516 178.619 176.094 0.015 0.000 1.036 108 V CA 1.860 64.177 62.300 0.028 0.000 1.044 108 V CB 0.418 32.261 31.823 0.034 0.000 0.688 108 V HN 0.856 nan 8.190 nan 0.000 0.462 109 C N -1.401 117.903 119.300 0.006 0.000 3.449 109 C HA 0.661 5.119 4.460 -0.003 0.000 0.404 109 C C 1.900 176.886 174.990 -0.007 0.000 1.383 109 C CA 0.321 59.333 59.018 -0.009 0.000 1.936 109 C CB 0.518 28.246 27.740 -0.020 0.000 2.738 109 C HN 0.912 nan 8.230 nan 0.000 0.663 110 G N 2.306 111.105 108.800 -0.002 0.000 2.157 110 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.239 110 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.239 110 G C -0.368 174.529 174.900 -0.006 0.000 0.982 110 G CA 0.577 45.674 45.100 -0.005 0.000 0.650 110 G HN 0.962 nan 8.290 nan 0.000 0.527 111 D N 0.061 120.459 120.400 -0.004 0.000 2.451 111 D HA 0.490 5.129 4.640 -0.003 0.000 0.259 111 D C 0.516 176.815 176.300 -0.000 0.000 1.201 111 D CA -0.778 53.220 54.000 -0.003 0.000 1.028 111 D CB 0.581 41.380 40.800 -0.002 0.000 1.095 111 D HN 0.085 nan 8.370 nan 0.000 0.539 112 K N -0.220 120.180 120.400 0.000 0.000 2.437 112 K HA 0.283 4.601 4.320 -0.003 0.000 0.277 112 K C -0.455 176.150 176.600 0.008 0.000 1.073 112 K CA -0.076 56.210 56.287 -0.001 0.000 1.105 112 K CB -0.250 32.251 32.500 0.001 0.000 0.881 112 K HN 0.475 nan 8.250 nan 0.000 0.475 113 A N 3.410 126.229 122.820 -0.003 0.000 2.304 113 A HA 0.295 4.613 4.320 -0.003 0.000 0.271 113 A C 0.581 178.176 177.584 0.017 0.000 1.091 113 A CA 0.026 52.068 52.037 0.008 0.000 0.812 113 A CB 0.346 19.323 19.000 -0.037 0.000 1.056 113 A HN 0.880 nan 8.150 nan 0.000 0.489 114 T N -1.735 112.867 114.554 0.080 0.000 3.182 114 T HA 0.549 4.897 4.350 -0.003 0.000 0.277 114 T C 0.747 175.463 174.700 0.026 0.000 1.013 114 T CA 0.642 62.804 62.100 0.103 0.000 0.900 114 T CB -0.567 68.421 68.868 0.199 0.000 1.098 114 T HN 2.486 nan 8.240 nan 0.000 0.543 115 G N 0.941 109.657 108.800 -0.142 0.000 2.396 115 G HA2 0.013 3.971 3.960 -0.003 0.000 0.254 115 G HA3 0.013 3.971 3.960 -0.003 0.000 0.254 115 G C -1.478 173.068 174.900 -0.591 0.000 1.248 115 G CA -1.181 43.712 45.100 -0.346 0.000 1.033 115 G HN 0.252 nan 8.290 nan 0.000 0.502 116 Y N 2.115 122.141 120.300 -0.458 0.000 2.335 116 Y HA 0.610 5.159 4.550 -0.001 0.000 0.331 116 Y C 0.823 176.314 175.900 -0.682 0.000 1.094 116 Y CA 0.214 58.066 58.100 -0.413 0.000 1.253 116 Y CB 1.136 39.460 38.460 -0.226 0.000 1.203 116 Y HN 0.457 nan 8.280 nan 0.000 0.508 117 H N 3.922 123.052 119.070 0.100 0.000 3.018 117 H HA 0.159 4.713 4.556 -0.003 0.000 0.334 117 H C -0.963 174.386 175.328 0.035 0.000 0.983 117 H CA -1.503 54.511 56.048 -0.057 0.000 1.363 117 H CB 0.699 30.500 29.762 0.065 0.000 1.668 117 H HN 0.742 nan 8.280 nan 0.000 0.513 118 Y N 1.577 121.974 120.300 0.161 0.000 3.078 118 Y HA -0.336 4.212 4.550 -0.003 0.000 0.202 118 Y C 0.710 176.611 175.900 0.002 0.000 1.322 118 Y CA 0.570 58.720 58.100 0.083 0.000 1.118 118 Y CB -1.811 36.696 38.460 0.079 0.000 1.343 118 Y HN 0.759 nan 8.280 nan 0.000 0.499 119 R N -3.799 116.745 120.500 0.073 0.000 3.531 119 R HA -0.190 4.149 4.340 -0.003 0.000 0.280 119 R C -0.697 175.662 176.300 0.098 0.000 1.130 119 R CA 0.968 57.077 56.100 0.015 0.000 0.757 119 R CB -2.338 27.953 30.300 -0.015 0.000 1.218 119 R HN 0.483 nan 8.270 nan 0.000 0.454 120 C N -0.144 119.291 119.300 0.224 0.000 3.239 120 C HA 0.460 4.918 4.460 -0.003 0.000 0.329 120 C C 0.099 175.164 174.990 0.126 0.000 1.252 120 C CA -1.132 57.997 59.018 0.184 0.000 1.323 120 C CB 1.718 29.480 27.740 0.038 0.000 1.663 120 C HN 0.253 nan 8.230 nan 0.000 0.487 121 I N 3.583 124.125 120.570 -0.047 0.000 2.379 121 I HA 0.428 4.596 4.170 -0.003 0.000 0.290 121 I C 0.673 176.765 176.117 -0.041 0.000 1.063 121 I CA 0.882 62.054 61.300 -0.213 0.000 1.351 121 I CB -0.181 37.656 38.000 -0.271 0.000 1.410 121 I HN 0.959 nan 8.210 nan 0.000 0.505 122 T N 2.708 117.297 114.554 0.058 0.000 2.883 122 T HA 0.496 4.845 4.350 -0.003 0.000 0.301 122 T C 0.016 174.823 174.700 0.178 0.000 1.158 122 T CA -0.935 61.249 62.100 0.140 0.000 1.007 122 T CB 1.707 70.697 68.868 0.203 0.000 1.186 122 T HN 0.700 nan 8.240 nan 0.000 0.499 123 C N 1.183 120.544 119.300 0.102 0.000 2.563 123 C HA 0.550 5.008 4.460 -0.003 0.000 0.358 123 C C 1.993 177.012 174.990 0.050 0.000 1.336 123 C CA -0.510 58.553 59.018 0.074 0.000 2.454 123 C CB -0.153 27.612 27.740 0.043 0.000 2.448 123 C HN 0.934 nan 8.230 nan 0.000 0.670 124 E N 1.122 121.333 120.200 0.017 0.000 2.118 124 E HA -0.044 4.304 4.350 -0.003 0.000 0.195 124 E C 2.243 178.854 176.600 0.019 0.000 0.992 124 E CA 1.863 58.245 56.400 -0.031 0.000 0.804 124 E CB -0.854 28.843 29.700 -0.005 0.000 0.741 124 E HN 1.009 nan 8.360 nan 0.000 0.458 125 G N 0.765 109.592 108.800 0.045 0.000 2.511 125 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.216 125 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.216 125 G C 1.917 176.899 174.900 0.135 0.000 1.218 125 G CA 1.167 46.311 45.100 0.074 0.000 0.788 125 G HN 0.351 nan 8.290 nan 0.000 0.560 126 C N 0.493 119.868 119.300 0.125 0.000 2.419 126 C HA 0.069 4.527 4.460 -0.003 0.000 0.281 126 C C 2.719 177.884 174.990 0.292 0.000 1.336 126 C CA 1.029 60.170 59.018 0.206 0.000 1.770 126 C CB -0.610 27.213 27.740 0.137 0.000 1.929 126 C HN 0.614 nan 8.230 nan 0.000 0.509 127 K N 1.232 121.751 120.400 0.199 0.000 2.025 127 K HA -0.084 4.234 4.320 -0.003 0.000 0.207 127 K C 2.185 178.949 176.600 0.275 0.000 1.049 127 K CA 1.894 58.328 56.287 0.246 0.000 0.933 127 K CB -0.636 31.816 32.500 -0.079 0.000 0.714 127 K HN 0.445 nan 8.250 nan 0.000 0.438 128 G N 0.918 109.830 108.800 0.187 0.000 2.446 128 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 128 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 128 G C 1.365 176.386 174.900 0.202 0.000 1.168 128 G CA 0.785 45.986 45.100 0.169 0.000 0.771 128 G HN 0.425 nan 8.290 nan 0.000 0.551 129 F N 0.814 120.839 119.950 0.126 0.000 2.069 129 F HA -0.020 4.505 4.527 -0.003 0.000 0.298 129 F C 2.180 178.095 175.800 0.192 0.000 1.113 129 F CA 1.665 59.753 58.000 0.146 0.000 1.214 129 F CB -0.483 38.609 39.000 0.154 0.000 0.978 129 F HN 0.136 nan 8.300 nan 0.000 0.474 130 F N 1.252 121.225 119.950 0.038 0.000 2.134 130 F HA -0.113 4.412 4.527 -0.004 0.000 0.299 130 F C 2.731 178.393 175.800 -0.229 0.000 1.097 130 F CA 2.051 59.995 58.000 -0.092 0.000 1.264 130 F CB -0.676 38.312 39.000 -0.021 0.000 1.001 130 F HN -0.056 nan 8.300 nan 0.000 0.479 131 R N 0.909 121.308 120.500 -0.168 0.000 2.083 131 R HA -0.218 4.120 4.340 -0.003 0.000 0.237 131 R C 2.570 178.732 176.300 -0.230 0.000 1.137 131 R CA 2.146 58.108 56.100 -0.231 0.000 0.951 131 R CB -0.431 29.907 30.300 0.063 0.000 0.851 131 R HN 0.458 nan 8.270 nan 0.000 0.434 132 R N -0.725 119.676 120.500 -0.166 0.000 2.153 132 R HA 0.006 4.344 4.340 -0.003 0.000 0.218 132 R C 1.653 177.804 176.300 -0.249 0.000 1.072 132 R CA 1.602 57.611 56.100 -0.153 0.000 0.990 132 R CB -0.508 29.753 30.300 -0.065 0.000 0.889 132 R HN 0.069 nan 8.270 nan 0.000 0.452 133 T N 1.793 116.108 114.554 -0.399 0.000 2.746 133 T HA -0.040 4.308 4.350 -0.003 0.000 0.267 133 T C 1.836 176.293 174.700 -0.406 0.000 1.039 133 T CA 1.301 63.117 62.100 -0.474 0.000 1.142 133 T CB -0.019 68.455 68.868 -0.657 0.000 0.866 133 T HN 0.123 nan 8.240 nan 0.000 0.444 134 I N 1.033 121.335 120.570 -0.445 0.000 2.400 134 I HA -0.016 4.152 4.170 -0.003 0.000 0.248 134 I C 2.548 178.530 176.117 -0.224 0.000 1.109 134 I CA 1.057 62.150 61.300 -0.346 0.000 1.425 134 I CB -1.321 36.380 38.000 -0.500 0.000 1.094 134 I HN 0.310 nan 8.210 nan 0.000 0.425 135 Q N 0.951 120.626 119.800 -0.209 0.000 2.061 135 Q HA -0.198 4.140 4.340 -0.003 0.000 0.204 135 Q C 1.648 177.575 176.000 -0.122 0.000 0.984 135 Q CA 1.645 57.371 55.803 -0.128 0.000 0.846 135 Q CB 0.029 28.710 28.738 -0.095 0.000 0.902 135 Q HN 0.461 nan 8.270 nan 0.000 0.421 136 K N -0.488 119.821 120.400 -0.151 0.000 2.358 136 K HA 0.159 4.477 4.320 -0.003 0.000 0.197 136 K C 0.022 176.506 176.600 -0.193 0.000 1.025 136 K CA 0.109 56.310 56.287 -0.142 0.000 1.104 136 K CB 0.882 33.309 32.500 -0.122 0.000 0.855 136 K HN -0.051 nan 8.250 nan 0.000 0.531 137 S N 1.045 116.606 115.700 -0.231 0.000 3.682 137 S HA -0.130 4.338 4.470 -0.003 0.000 0.354 137 S C 0.725 175.043 174.600 -0.469 0.000 1.034 137 S CA 0.206 58.221 58.200 -0.308 0.000 1.084 137 S CB -1.736 61.318 63.200 -0.243 0.000 0.903 137 S HN 0.323 nan 8.310 nan 0.000 0.470 138 L N -0.125 120.780 121.223 -0.530 0.000 2.341 138 L HA -0.010 4.328 4.340 -0.003 0.000 0.214 138 L C 2.236 178.399 176.870 -1.180 0.000 1.115 138 L CA 1.386 55.814 54.840 -0.688 0.000 0.820 138 L CB -0.576 41.171 42.059 -0.520 0.000 0.944 138 L HN 0.740 nan 8.230 nan 0.000 0.452 139 H N -0.845 117.510 119.070 -1.192 0.000 2.352 139 H HA -0.101 4.454 4.556 -0.003 0.000 0.299 139 H C -0.753 174.201 175.328 -0.624 0.000 1.097 139 H CA 0.948 56.240 56.048 -1.260 0.000 1.311 139 H CB -2.253 26.698 29.762 -1.352 0.000 1.377 139 H HN 0.162 nan 8.280 nan 0.000 0.504 140 P HA -0.137 nan 4.420 nan 0.000 0.219 140 P C 1.254 178.422 177.300 -0.220 0.000 1.146 140 P CA 2.157 65.051 63.100 -0.343 0.000 0.808 140 P CB -0.007 31.468 31.700 -0.375 0.000 0.779 141 S N -3.938 111.584 115.700 -0.298 0.000 2.556 141 S HA 0.067 4.535 4.470 -0.003 0.000 0.216 141 S C 0.472 175.093 174.600 0.035 0.000 0.970 141 S CA -0.417 57.703 58.200 -0.133 0.000 0.912 141 S CB -0.811 62.305 63.200 -0.140 0.000 0.790 141 S HN -0.080 nan 8.310 nan 0.000 0.504 142 Y N 2.187 122.467 120.300 -0.033 0.000 2.326 142 Y HA 0.673 5.221 4.550 -0.003 0.000 0.333 142 Y C 0.691 176.616 175.900 0.042 0.000 1.240 142 Y CA -1.704 56.412 58.100 0.026 0.000 1.365 142 Y CB 0.844 39.349 38.460 0.075 0.000 1.289 142 Y HN 0.210 nan 8.280 nan 0.000 0.548 143 S N 1.076 116.905 115.700 0.214 0.000 2.626 143 S HA 0.237 4.705 4.470 -0.003 0.000 0.275 143 S C -1.371 173.283 174.600 0.088 0.000 1.175 143 S CA -0.767 57.508 58.200 0.124 0.000 0.982 143 S CB 0.410 63.653 63.200 0.071 0.000 1.093 143 S HN 0.835 nan 8.310 nan 0.000 0.472 144 C N 5.847 125.204 119.300 0.094 0.000 2.464 144 C HA 0.428 4.886 4.460 -0.003 0.000 0.370 144 C C 1.557 176.563 174.990 0.026 0.000 1.267 144 C CA -0.110 58.967 59.018 0.097 0.000 1.781 144 C CB -1.117 26.702 27.740 0.132 0.000 2.431 144 C HN 1.083 nan 8.230 nan 0.000 0.556 145 K N 3.275 123.623 120.400 -0.087 0.000 2.360 145 K HA -0.030 4.289 4.320 -0.003 0.000 0.201 145 K C -0.188 176.049 176.600 -0.606 0.000 1.046 145 K CA 1.654 57.679 56.287 -0.437 0.000 0.940 145 K CB -0.038 31.883 32.500 -0.966 0.000 0.748 145 K HN 0.884 nan 8.250 nan 0.000 0.465 146 Y N -1.019 119.288 120.300 0.011 0.000 3.048 146 Y HA 0.304 4.852 4.550 -0.003 0.000 0.305 146 Y C -0.152 175.754 175.900 0.010 0.000 1.538 146 Y CA -1.863 56.241 58.100 0.008 0.000 1.082 146 Y CB 0.361 38.822 38.460 0.002 0.000 1.388 146 Y HN -0.293 nan 8.280 nan 0.000 0.557 147 E N 0.520 120.847 120.200 0.212 0.000 2.534 147 E HA 0.006 4.354 4.350 -0.003 0.000 0.264 147 E C 0.361 177.022 176.600 0.102 0.000 0.981 147 E CA 0.499 56.964 56.400 0.109 0.000 0.948 147 E CB 0.276 30.016 29.700 0.066 0.000 0.934 147 E HN 0.818 nan 8.360 nan 0.000 0.459 148 G N 2.959 111.803 108.800 0.073 0.000 3.397 148 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.248 148 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.248 148 G C 0.098 175.019 174.900 0.034 0.000 1.284 148 G CA -0.104 45.037 45.100 0.068 0.000 1.570 148 G HN 0.372 nan 8.290 nan 0.000 0.587 149 K N -0.230 120.184 120.400 0.022 0.000 2.972 149 K HA 0.247 4.566 4.320 -0.003 0.000 0.209 149 K C -0.040 176.543 176.600 -0.029 0.000 1.128 149 K CA -0.675 55.604 56.287 -0.014 0.000 1.024 149 K CB 0.072 32.557 32.500 -0.025 0.000 0.754 149 K HN 0.115 nan 8.250 nan 0.000 0.454 150 C N 2.162 121.450 119.300 -0.020 0.000 2.538 150 C HA 0.019 4.477 4.460 -0.003 0.000 0.408 150 C C 0.964 175.924 174.990 -0.050 0.000 1.421 150 C CA -0.693 58.297 59.018 -0.048 0.000 1.642 150 C CB -0.845 26.877 27.740 -0.030 0.000 2.553 150 C HN 0.490 nan 8.230 nan 0.000 0.604 151 I N 5.443 125.975 120.570 -0.063 0.000 2.581 151 I HA 0.057 4.225 4.170 -0.003 0.000 0.285 151 I C 0.398 176.485 176.117 -0.050 0.000 1.129 151 I CA 0.267 61.535 61.300 -0.053 0.000 1.397 151 I CB -0.270 37.698 38.000 -0.055 0.000 1.399 151 I HN 0.411 nan 8.210 nan 0.000 0.537 152 I N 7.132 127.678 120.570 -0.040 0.000 2.307 152 I HA 0.213 4.381 4.170 -0.003 0.000 0.287 152 I C 0.269 176.365 176.117 -0.034 0.000 1.054 152 I CA -0.398 60.876 61.300 -0.043 0.000 1.218 152 I CB 0.326 38.304 38.000 -0.037 0.000 1.398 152 I HN 0.540 nan 8.210 nan 0.000 0.475 153 D N 5.409 125.785 120.400 -0.039 0.000 2.727 153 D HA 0.298 4.936 4.640 -0.003 0.000 0.264 153 D C 0.712 176.990 176.300 -0.036 0.000 1.101 153 D CA -0.683 53.298 54.000 -0.031 0.000 1.122 153 D CB 0.838 41.622 40.800 -0.027 0.000 1.390 153 D HN 0.318 nan 8.370 nan 0.000 0.606 154 K N -0.526 119.857 120.400 -0.028 0.000 2.366 154 K HA 0.019 4.337 4.320 -0.003 0.000 0.198 154 K C 1.529 178.110 176.600 -0.031 0.000 1.044 154 K CA 0.864 57.135 56.287 -0.028 0.000 0.973 154 K CB -0.064 32.425 32.500 -0.018 0.000 0.767 154 K HN 0.171 nan 8.250 nan 0.000 0.475 155 V N 1.660 121.556 119.914 -0.031 0.000 2.878 155 V HA -0.057 4.061 4.120 -0.003 0.000 0.250 155 V C 1.644 177.715 176.094 -0.039 0.000 1.075 155 V CA 1.841 64.123 62.300 -0.031 0.000 1.096 155 V CB -0.029 31.779 31.823 -0.026 0.000 0.724 155 V HN 0.644 nan 8.190 nan 0.000 0.467 156 T N -1.828 112.697 114.554 -0.047 0.000 3.054 156 T HA 0.122 4.470 4.350 -0.003 0.000 0.255 156 T C 1.726 176.382 174.700 -0.073 0.000 1.035 156 T CA 0.359 62.426 62.100 -0.056 0.000 0.941 156 T CB -0.284 68.549 68.868 -0.058 0.000 1.026 156 T HN 0.683 nan 8.240 nan 0.000 0.533 157 R N 1.608 122.058 120.500 -0.084 0.000 2.237 157 R HA 0.078 4.416 4.340 -0.003 0.000 0.219 157 R C 1.078 177.272 176.300 -0.178 0.000 1.080 157 R CA 1.037 57.060 56.100 -0.130 0.000 0.995 157 R CB -0.591 29.631 30.300 -0.129 0.000 0.875 157 R HN 0.251 nan 8.270 nan 0.000 0.462 158 N N 0.467 119.091 118.700 -0.126 0.000 2.280 158 N HA -0.011 4.727 4.740 -0.003 0.000 0.192 158 N C 0.976 176.435 175.510 -0.085 0.000 1.109 158 N CA 0.183 53.161 53.050 -0.121 0.000 0.855 158 N CB 0.402 38.844 38.487 -0.075 0.000 0.974 158 N HN 0.305 nan 8.380 nan 0.000 0.482 159 Q N -0.172 119.586 119.800 -0.070 0.000 2.297 159 Q HA 0.009 4.347 4.340 -0.003 0.000 0.204 159 Q C 0.298 176.293 176.000 -0.009 0.000 0.962 159 Q CA 0.438 56.223 55.803 -0.030 0.000 0.879 159 Q CB 0.193 28.912 28.738 -0.032 0.000 0.947 159 Q HN 0.219 nan 8.270 nan 0.000 0.462 160 C N 0.268 119.537 119.300 -0.051 0.000 2.833 160 C HA 0.243 4.701 4.460 -0.003 0.000 0.383 160 C C 1.299 176.224 174.990 -0.108 0.000 1.058 160 C CA -0.626 58.374 59.018 -0.030 0.000 1.259 160 C CB 0.574 28.336 27.740 0.037 0.000 1.726 160 C HN 0.401 nan 8.230 nan 0.000 0.484 161 Q N 1.560 121.255 119.800 -0.176 0.000 2.046 161 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 161 Q C 1.798 177.748 176.000 -0.084 0.000 0.975 161 Q CA 2.102 57.701 55.803 -0.341 0.000 0.836 161 Q CB 0.173 28.391 28.738 -0.868 0.000 0.896 161 Q HN 0.934 nan 8.270 nan 0.000 0.428 162 E N 0.294 120.524 120.200 0.050 0.000 2.070 162 E HA -0.225 4.123 4.350 -0.003 0.000 0.197 162 E C 1.926 178.686 176.600 0.267 0.000 1.004 162 E CA 1.661 58.234 56.400 0.289 0.000 0.805 162 E CB -0.061 29.785 29.700 0.242 0.000 0.744 162 E HN 0.336 nan 8.360 nan 0.000 0.451 163 C N 0.167 119.553 119.300 0.143 0.000 2.435 163 C HA 0.009 4.467 4.460 -0.003 0.000 0.279 163 C C 2.702 177.750 174.990 0.096 0.000 1.321 163 C CA 0.865 59.945 59.018 0.104 0.000 1.752 163 C CB -1.044 26.726 27.740 0.049 0.000 1.959 163 C HN 0.487 nan 8.230 nan 0.000 0.500 164 R N 0.151 120.682 120.500 0.051 0.000 2.075 164 R HA -0.134 4.204 4.340 -0.003 0.000 0.232 164 R C 2.073 178.523 176.300 0.250 0.000 1.126 164 R CA 1.728 57.820 56.100 -0.014 0.000 0.963 164 R CB -0.639 29.433 30.300 -0.381 0.000 0.858 164 R HN 0.455 nan 8.270 nan 0.000 0.435 165 F N 1.489 121.669 119.950 0.383 0.000 2.102 165 F HA -0.072 4.453 4.527 -0.003 0.000 0.298 165 F C 1.770 177.762 175.800 0.320 0.000 1.105 165 F CA 1.664 59.995 58.000 0.553 0.000 1.239 165 F CB -0.101 39.279 39.000 0.633 0.000 0.991 165 F HN -0.066 nan 8.300 nan 0.000 0.474 166 K N 0.097 120.625 120.400 0.214 0.000 2.063 166 K HA -0.267 4.051 4.320 -0.003 0.000 0.208 166 K C 2.097 178.709 176.600 0.020 0.000 1.048 166 K CA 1.855 58.175 56.287 0.054 0.000 0.928 166 K CB -0.251 32.323 32.500 0.124 0.000 0.713 166 K HN 0.127 nan 8.250 nan 0.000 0.442 167 K N 0.868 121.305 120.400 0.063 0.000 2.148 167 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 167 K C 1.849 178.499 176.600 0.083 0.000 1.050 167 K CA 1.372 57.719 56.287 0.102 0.000 0.942 167 K CB -0.280 32.263 32.500 0.072 0.000 0.724 167 K HN 0.115 nan 8.250 nan 0.000 0.446 168 C N 0.471 119.778 119.300 0.011 0.000 2.432 168 C HA -0.044 4.415 4.460 -0.003 0.000 0.277 168 C C 2.373 177.243 174.990 -0.200 0.000 1.249 168 C CA 0.478 59.445 59.018 -0.085 0.000 1.725 168 C CB -0.749 27.002 27.740 0.018 0.000 2.028 168 C HN 0.504 nan 8.230 nan 0.000 0.477 169 I N 0.031 120.451 120.570 -0.249 0.000 2.439 169 I HA -0.136 4.033 4.170 -0.003 0.000 0.251 169 I C 2.260 178.340 176.117 -0.062 0.000 1.139 169 I CA 1.603 62.781 61.300 -0.205 0.000 1.438 169 I CB -1.376 36.465 38.000 -0.265 0.000 1.085 169 I HN 0.446 nan 8.210 nan 0.000 0.427 170 Y N 2.514 122.742 120.300 -0.120 0.000 2.163 170 Y HA -0.165 4.383 4.550 -0.002 0.000 0.288 170 Y C 2.385 178.249 175.900 -0.060 0.000 1.136 170 Y CA 1.814 59.872 58.100 -0.069 0.000 1.147 170 Y CB -0.507 37.924 38.460 -0.047 0.000 0.987 170 Y HN 0.008 nan 8.280 nan 0.000 0.509 171 V N -1.345 118.402 119.914 -0.279 0.000 3.305 171 V HA 0.291 4.409 4.120 -0.003 0.000 0.269 171 V C 1.458 177.409 176.094 -0.239 0.000 1.157 171 V CA 1.132 63.222 62.300 -0.350 0.000 1.157 171 V CB -0.818 30.913 31.823 -0.155 0.000 0.772 171 V HN 0.813 nan 8.190 nan 0.000 0.498 172 G N -0.505 108.177 108.800 -0.196 0.000 2.135 172 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.183 172 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.183 172 G C -0.130 174.689 174.900 -0.136 0.000 1.004 172 G CA 0.020 45.034 45.100 -0.144 0.000 0.677 172 G HN 0.492 nan 8.290 nan 0.000 0.512 173 M N 0.960 120.421 119.600 -0.233 0.000 2.248 173 M HA 0.429 4.907 4.480 -0.003 0.000 0.345 173 M C 0.900 177.092 176.300 -0.179 0.000 1.243 173 M CA 0.841 55.924 55.300 -0.363 0.000 1.090 173 M CB 0.912 32.929 32.600 -0.972 0.000 1.683 173 M HN 0.536 nan 8.290 nan 0.000 0.450 174 A N 2.476 125.308 122.820 0.019 0.000 2.294 174 A HA 0.356 4.674 4.320 -0.003 0.000 0.316 174 A C 1.144 178.942 177.584 0.356 0.000 1.359 174 A CA -0.651 51.487 52.037 0.169 0.000 0.956 174 A CB -0.142 18.941 19.000 0.138 0.000 1.155 174 A HN 0.984 nan 8.150 nan 0.000 0.544 175 T N -0.315 114.447 114.554 0.347 0.000 2.962 175 T HA -0.153 4.195 4.350 -0.003 0.000 0.270 175 T C 0.970 175.763 174.700 0.156 0.000 1.088 175 T CA 1.443 63.705 62.100 0.269 0.000 1.127 175 T CB -0.327 68.626 68.868 0.141 0.000 0.883 175 T HN 0.698 nan 8.240 nan 0.000 0.493 176 D N 1.309 121.801 120.400 0.152 0.000 2.347 176 D HA -0.033 4.605 4.640 -0.003 0.000 0.215 176 D C 1.756 178.142 176.300 0.143 0.000 0.976 176 D CA 0.295 54.363 54.000 0.113 0.000 0.884 176 D CB -0.329 40.522 40.800 0.085 0.000 0.915 176 D HN 0.418 nan 8.370 nan 0.000 0.526 177 L N 0.874 122.235 121.223 0.229 0.000 2.612 177 L HA 0.129 4.467 4.340 -0.003 0.000 0.230 177 L C 0.173 177.269 176.870 0.375 0.000 1.140 177 L CA -0.099 54.908 54.840 0.279 0.000 0.896 177 L CB 0.577 42.829 42.059 0.322 0.000 1.065 177 L HN -0.163 nan 8.230 nan 0.000 0.447 178 V N 1.674 121.756 119.914 0.280 0.000 2.318 178 V HA 0.156 4.274 4.120 -0.003 0.000 0.271 178 V C 0.326 176.482 176.094 0.102 0.000 1.030 178 V CA -0.834 61.584 62.300 0.197 0.000 0.844 178 V CB 1.241 33.057 31.823 -0.012 0.000 1.015 178 V HN 0.040 nan 8.190 nan 0.000 0.460 179 L N 5.620 126.906 121.223 0.104 0.000 2.578 179 L HA 0.042 4.381 4.340 -0.003 0.000 0.279 179 L C 0.821 177.709 176.870 0.030 0.000 1.227 179 L CA 0.412 55.289 54.840 0.061 0.000 0.900 179 L CB -0.337 41.756 42.059 0.057 0.000 1.144 179 L HN 0.865 nan 8.230 nan 0.000 0.496 180 D N 1.131 121.544 120.400 0.020 0.000 2.369 180 D HA -0.017 4.621 4.640 -0.003 0.000 0.241 180 D C 0.572 176.874 176.300 0.003 0.000 1.271 180 D CA -0.239 53.764 54.000 0.004 0.000 0.942 180 D CB 0.521 41.323 40.800 0.003 0.000 1.129 180 D HN 0.495 nan 8.370 nan 0.000 0.476 181 D N -0.260 120.137 120.400 -0.006 0.000 2.117 181 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 181 D C 2.054 178.354 176.300 -0.000 0.000 0.987 181 D CA 1.178 55.174 54.000 -0.006 0.000 0.829 181 D CB -0.329 40.463 40.800 -0.013 0.000 0.961 181 D HN 0.372 nan 8.370 nan 0.000 0.460 182 S N 0.779 116.479 115.700 0.000 0.000 2.359 182 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 182 S C 1.849 176.454 174.600 0.007 0.000 1.035 182 S CA 1.058 59.259 58.200 0.003 0.000 1.018 182 S CB -0.048 63.153 63.200 0.002 0.000 0.876 182 S HN 0.292 nan 8.310 nan 0.000 0.448 183 K N 0.766 121.173 120.400 0.011 0.000 2.097 183 K HA -0.058 4.261 4.320 -0.003 0.000 0.206 183 K C 2.415 179.026 176.600 0.018 0.000 1.049 183 K CA 0.881 57.177 56.287 0.016 0.000 0.933 183 K CB -0.162 32.351 32.500 0.021 0.000 0.717 183 K HN 0.188 nan 8.250 nan 0.000 0.442 184 R N 0.721 121.231 120.500 0.017 0.000 2.083 184 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 184 R C 2.065 178.374 176.300 0.014 0.000 1.137 184 R CA 1.213 57.325 56.100 0.019 0.000 0.951 184 R CB -0.067 30.242 30.300 0.015 0.000 0.851 184 R HN 0.048 nan 8.270 nan 0.000 0.434 185 L N 0.352 121.581 121.223 0.009 0.000 2.093 185 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 185 L C 2.528 179.403 176.870 0.008 0.000 1.085 185 L CA 1.862 56.706 54.840 0.007 0.000 0.755 185 L CB -1.541 40.520 42.059 0.004 0.000 0.904 185 L HN 0.270 nan 8.230 nan 0.000 0.435 186 A N -0.095 122.731 122.820 0.009 0.000 1.873 186 A HA -0.302 4.017 4.320 -0.003 0.000 0.218 186 A C 2.468 180.059 177.584 0.011 0.000 1.193 186 A CA 2.244 54.286 52.037 0.009 0.000 0.629 186 A CB -0.583 18.423 19.000 0.010 0.000 0.826 186 A HN 0.411 nan 8.150 nan 0.000 0.447 187 K N -0.601 119.808 120.400 0.014 0.000 2.032 187 K HA -0.205 4.113 4.320 -0.003 0.000 0.209 187 K C 2.307 178.916 176.600 0.014 0.000 1.048 187 K CA 1.682 57.978 56.287 0.016 0.000 0.927 187 K CB -0.231 32.282 32.500 0.021 0.000 0.712 187 K HN 0.435 nan 8.250 nan 0.000 0.441 188 R N 0.558 121.066 120.500 0.014 0.000 2.091 188 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 188 R C 2.481 178.786 176.300 0.010 0.000 1.136 188 R CA 1.914 58.021 56.100 0.012 0.000 0.959 188 R CB -0.149 30.158 30.300 0.011 0.000 0.856 188 R HN 0.220 nan 8.270 nan 0.000 0.437 189 K N 0.605 121.010 120.400 0.008 0.000 2.001 189 K HA -0.167 4.152 4.320 -0.003 0.000 0.208 189 K C 2.055 178.659 176.600 0.007 0.000 1.048 189 K CA 1.211 57.503 56.287 0.007 0.000 0.932 189 K CB -0.204 32.300 32.500 0.006 0.000 0.715 189 K HN 0.024 nan 8.250 nan 0.000 0.437 190 L N 1.779 123.007 121.223 0.008 0.000 2.043 190 L HA -0.161 4.177 4.340 -0.003 0.000 0.212 190 L C 1.924 178.799 176.870 0.008 0.000 1.075 190 L CA 1.675 56.520 54.840 0.008 0.000 0.752 190 L CB -0.347 41.717 42.059 0.009 0.000 0.891 190 L HN 0.293 nan 8.230 nan 0.000 0.432 191 I N -0.643 119.933 120.570 0.009 0.000 2.493 191 I HA -0.184 3.984 4.170 -0.003 0.000 0.254 191 I C 2.124 178.246 176.117 0.008 0.000 1.160 191 I CA 0.727 62.033 61.300 0.010 0.000 1.445 191 I CB -0.306 37.700 38.000 0.011 0.000 1.086 191 I HN 0.305 nan 8.210 nan 0.000 0.433 192 E N 0.531 120.735 120.200 0.008 0.000 2.190 192 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 192 E C 1.933 178.536 176.600 0.006 0.000 0.978 192 E CA 0.635 57.038 56.400 0.007 0.000 0.839 192 E CB -0.079 29.625 29.700 0.006 0.000 0.787 192 E HN 0.515 nan 8.360 nan 0.000 0.473 193 E N 0.838 121.042 120.200 0.006 0.000 2.150 193 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 193 E C 1.485 178.088 176.600 0.005 0.000 0.985 193 E CA 0.607 57.010 56.400 0.005 0.000 0.814 193 E CB 0.043 29.746 29.700 0.005 0.000 0.752 193 E HN 0.123 nan 8.360 nan 0.000 0.466 194 N N 0.512 119.216 118.700 0.006 0.000 2.376 194 N HA -0.063 4.675 4.740 -0.003 0.000 0.177 194 N C 1.387 176.901 175.510 0.005 0.000 1.024 194 N CA 0.494 53.547 53.050 0.006 0.000 0.893 194 N CB -0.001 38.490 38.487 0.006 0.000 0.980 194 N HN 0.032 nan 8.380 nan 0.000 0.439 195 R N 0.930 121.434 120.500 0.006 0.000 2.310 195 R HA 0.049 4.387 4.340 -0.003 0.000 0.202 195 R C 1.438 177.741 176.300 0.005 0.000 0.933 195 R CA 0.369 56.472 56.100 0.006 0.000 1.054 195 R CB 0.353 30.656 30.300 0.006 0.000 0.985 195 R HN 0.271 nan 8.270 nan 0.000 0.489 196 E N 0.473 120.676 120.200 0.005 0.000 2.134 196 E HA -0.065 4.283 4.350 -0.003 0.000 0.194 196 E C 1.110 177.712 176.600 0.004 0.000 0.937 196 E CA 0.334 56.736 56.400 0.004 0.000 0.874 196 E CB 0.179 29.881 29.700 0.004 0.000 0.853 196 E HN 0.057 nan 8.360 nan 0.000 0.471 197 K N 0.612 121.014 120.400 0.004 0.000 2.044 197 K HA -0.140 4.178 4.320 -0.003 0.000 0.210 197 K C 2.475 179.077 176.600 0.003 0.000 1.049 197 K CA 1.850 58.139 56.287 0.003 0.000 0.927 197 K CB -0.068 32.434 32.500 0.004 0.000 0.713 197 K HN 0.041 nan 8.250 nan 0.000 0.443 198 R N -0.005 120.497 120.500 0.004 0.000 2.075 198 R HA -0.056 4.282 4.340 -0.003 0.000 0.232 198 R C 2.325 178.627 176.300 0.004 0.000 1.126 198 R CA 1.047 57.149 56.100 0.004 0.000 0.963 198 R CB -0.102 30.201 30.300 0.004 0.000 0.858 198 R HN -0.032 nan 8.270 nan 0.000 0.435 199 R N 0.746 121.248 120.500 0.004 0.000 2.092 199 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 199 R C 2.183 178.484 176.300 0.003 0.000 1.119 199 R CA 1.635 57.737 56.100 0.003 0.000 0.970 199 R CB -0.191 30.111 30.300 0.004 0.000 0.864 199 R HN 0.340 nan 8.270 nan 0.000 0.440 200 R N -0.018 120.484 120.500 0.003 0.000 2.206 200 R HA 0.066 4.404 4.340 -0.003 0.000 0.198 200 R C 1.473 177.774 176.300 0.002 0.000 0.986 200 R CA 0.966 57.068 56.100 0.003 0.000 1.029 200 R CB -0.312 29.989 30.300 0.003 0.000 0.966 200 R HN 0.322 nan 8.270 nan 0.000 0.487 201 E N 1.817 122.018 120.200 0.003 0.000 2.482 201 E HA -0.140 4.209 4.350 -0.003 0.000 0.196 201 E C 1.231 177.832 176.600 0.002 0.000 1.047 201 E CA 0.555 56.957 56.400 0.002 0.000 0.869 201 E CB 0.108 29.809 29.700 0.002 0.000 0.836 201 E HN 0.514 nan 8.360 nan 0.000 0.520 202 E N 0.803 121.004 120.200 0.002 0.000 2.465 202 E HA -0.020 4.328 4.350 -0.003 0.000 0.191 202 E C 0.496 177.097 176.600 0.002 0.000 1.053 202 E CA -0.056 56.346 56.400 0.002 0.000 0.869 202 E CB 0.388 30.090 29.700 0.003 0.000 0.977 202 E HN 0.286 nan 8.360 nan 0.000 0.483 203 L N 1.489 122.713 121.223 0.002 0.000 3.439 203 L HA 0.263 4.601 4.340 -0.003 0.000 0.313 203 L C -0.680 176.191 176.870 0.002 0.000 1.292 203 L CA 0.026 54.867 54.840 0.002 0.000 1.020 203 L CB 0.321 42.381 42.059 0.002 0.000 1.424 203 L HN 0.223 nan 8.230 nan 0.000 0.612 204 Q N 0.000 119.801 119.800 0.002 0.000 2.315 204 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 204 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 204 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 204 Q HN 0.000 nan 8.270 nan 0.000 0.481