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_B DATA FIRST_RESID 104 DATA SEQUENCE ELCVVCGDKA TGYHYRCITC EGCKGFFRRT IQKSLHPSYS CKYEGKCIID DATA SEQUENCE KVTRNQCQEC RFKKCIYVGM ATDLVLDDSK RLAKRKLIEE NREKRRREE 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 0.000 176.575 176.600 -0.041 0.000 1.382 104 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 104 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 105 L N 1.649 122.849 121.223 -0.040 0.000 2.346 105 L HA 0.463 4.802 4.340 -0.002 0.000 0.274 105 L C 0.428 177.281 176.870 -0.027 0.000 1.007 105 L CA -0.909 53.915 54.840 -0.027 0.000 0.818 105 L CB 2.077 44.124 42.059 -0.019 0.000 1.284 105 L HN 0.314 nan 8.230 nan 0.000 0.424 106 C N 2.868 122.160 119.300 -0.013 0.000 2.596 106 C HA 0.054 4.513 4.460 -0.002 0.000 0.414 106 C C 1.956 176.944 174.990 -0.003 0.000 1.396 106 C CA -0.286 58.731 59.018 -0.002 0.000 1.698 106 C CB 0.059 27.806 27.740 0.012 0.000 2.572 106 C HN 0.689 nan 8.230 nan 0.000 0.604 107 V N 5.172 125.085 119.914 -0.002 0.000 3.217 107 V HA -0.006 4.113 4.120 -0.002 0.000 0.264 107 V C 1.619 177.723 176.094 0.017 0.000 1.135 107 V CA 1.621 63.924 62.300 0.006 0.000 1.142 107 V CB -0.892 30.934 31.823 0.005 0.000 0.754 107 V HN 0.787 nan 8.190 nan 0.000 0.484 108 V N 0.630 120.553 119.914 0.015 0.000 2.374 108 V HA -0.103 4.016 4.120 -0.002 0.000 0.241 108 V C 2.442 178.538 176.094 0.003 0.000 1.034 108 V CA 1.961 64.271 62.300 0.016 0.000 1.037 108 V CB 0.425 32.262 31.823 0.022 0.000 0.682 108 V HN 0.868 nan 8.190 nan 0.000 0.463 109 C N -1.524 117.774 119.300 -0.004 0.000 3.757 109 C HA 0.666 5.126 4.460 -0.002 0.000 0.358 109 C C 1.791 176.772 174.990 -0.014 0.000 1.484 109 C CA 0.136 59.144 59.018 -0.017 0.000 1.862 109 C CB 0.384 28.107 27.740 -0.028 0.000 2.654 109 C HN 0.934 nan 8.230 nan 0.000 0.699 110 G N 2.387 111.183 108.800 -0.008 0.000 2.141 110 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.242 110 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.242 110 G C -0.352 174.542 174.900 -0.010 0.000 0.982 110 G CA 0.693 45.788 45.100 -0.009 0.000 0.662 110 G HN 0.942 nan 8.290 nan 0.000 0.527 111 D N -0.297 120.098 120.400 -0.008 0.000 2.539 111 D HA 0.528 5.168 4.640 -0.002 0.000 0.276 111 D C 0.511 176.809 176.300 -0.003 0.000 1.206 111 D CA -0.935 53.062 54.000 -0.006 0.000 1.081 111 D CB 0.402 41.198 40.800 -0.006 0.000 1.142 111 D HN 0.048 nan 8.370 nan 0.000 0.595 112 K N -0.198 120.202 120.400 -0.001 0.000 2.430 112 K HA 0.325 4.644 4.320 -0.002 0.000 0.280 112 K C -0.519 176.085 176.600 0.007 0.000 1.063 112 K CA -0.075 56.211 56.287 -0.000 0.000 1.071 112 K CB -0.352 32.149 32.500 0.002 0.000 0.899 112 K HN 0.475 nan 8.250 nan 0.000 0.473 113 A N 3.525 126.345 122.820 -0.001 0.000 2.322 113 A HA 0.287 4.606 4.320 -0.002 0.000 0.269 113 A C 0.546 178.142 177.584 0.020 0.000 1.094 113 A CA 0.034 52.077 52.037 0.009 0.000 0.807 113 A CB 0.240 19.222 19.000 -0.031 0.000 1.047 113 A HN 0.870 nan 8.150 nan 0.000 0.487 114 T N -1.107 113.496 114.554 0.081 0.000 3.266 114 T HA 0.546 4.895 4.350 -0.002 0.000 0.278 114 T C 0.729 175.468 174.700 0.066 0.000 1.010 114 T CA 0.611 62.774 62.100 0.105 0.000 0.909 114 T CB -0.764 68.210 68.868 0.177 0.000 1.122 114 T HN 2.535 nan 8.240 nan 0.000 0.536 115 G N 0.977 109.726 108.800 -0.086 0.000 2.526 115 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.250 115 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.250 115 G C -1.133 173.473 174.900 -0.490 0.000 1.289 115 G CA -1.142 43.790 45.100 -0.279 0.000 0.947 115 G HN 0.321 nan 8.290 nan 0.000 0.517 116 Y N 1.932 121.992 120.300 -0.400 0.000 2.411 116 Y HA 0.559 5.113 4.550 0.007 0.000 0.333 116 Y C 1.114 176.562 175.900 -0.754 0.000 1.186 116 Y CA 0.587 58.451 58.100 -0.392 0.000 1.381 116 Y CB 0.911 39.231 38.460 -0.233 0.000 1.273 116 Y HN 0.491 nan 8.280 nan 0.000 0.546 117 H N 3.407 122.535 119.070 0.097 0.000 3.017 117 H HA 0.135 4.687 4.556 -0.007 0.000 0.340 117 H C -0.924 174.402 175.328 -0.004 0.000 1.014 117 H CA -1.425 54.564 56.048 -0.098 0.000 1.341 117 H CB 0.766 30.557 29.762 0.048 0.000 1.739 117 H HN 0.762 nan 8.280 nan 0.000 0.506 118 Y N 1.481 121.882 120.300 0.169 0.000 3.491 118 Y HA -0.352 4.196 4.550 -0.003 0.000 0.215 118 Y C 1.025 176.939 175.900 0.022 0.000 1.219 118 Y CA 0.866 59.025 58.100 0.099 0.000 1.485 118 Y CB -1.959 36.566 38.460 0.110 0.000 1.450 118 Y HN 0.820 nan 8.280 nan 0.000 0.603 119 R N -4.375 116.177 120.500 0.088 0.000 3.919 119 R HA -0.192 4.147 4.340 -0.002 0.000 0.412 119 R C -0.527 175.872 176.300 0.164 0.000 1.102 119 R CA 0.942 57.066 56.100 0.039 0.000 1.082 119 R CB -2.066 28.233 30.300 -0.001 0.000 1.671 119 R HN 0.423 nan 8.270 nan 0.000 0.540 120 C N 0.511 119.958 119.300 0.245 0.000 2.994 120 C HA 0.561 5.020 4.460 -0.002 0.000 0.304 120 C C 0.392 175.447 174.990 0.108 0.000 1.273 120 C CA -1.040 58.094 59.018 0.194 0.000 1.537 120 C CB 1.581 29.353 27.740 0.053 0.000 2.001 120 C HN 0.202 nan 8.230 nan 0.000 0.471 121 I N 3.613 124.136 120.570 -0.077 0.000 2.436 121 I HA 0.356 4.525 4.170 -0.002 0.000 0.289 121 I C 0.685 176.783 176.117 -0.031 0.000 1.083 121 I CA 0.997 62.168 61.300 -0.215 0.000 1.372 121 I CB -0.307 37.524 38.000 -0.281 0.000 1.408 121 I HN 0.942 nan 8.210 nan 0.000 0.516 122 T N 2.989 117.591 114.554 0.079 0.000 2.864 122 T HA 0.506 4.855 4.350 -0.002 0.000 0.299 122 T C 0.015 174.812 174.700 0.161 0.000 1.166 122 T CA -0.919 61.265 62.100 0.139 0.000 1.007 122 T CB 1.732 70.712 68.868 0.185 0.000 1.219 122 T HN 0.689 nan 8.240 nan 0.000 0.506 123 C N 0.973 120.324 119.300 0.084 0.000 2.553 123 C HA 0.596 5.055 4.460 -0.002 0.000 0.345 123 C C 1.963 176.958 174.990 0.009 0.000 1.369 123 C CA -0.563 58.486 59.018 0.053 0.000 2.447 123 C CB -0.120 27.639 27.740 0.031 0.000 2.358 123 C HN 0.935 nan 8.230 nan 0.000 0.676 124 E N 0.910 121.105 120.200 -0.009 0.000 2.106 124 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 124 E C 2.254 178.862 176.600 0.012 0.000 0.984 124 E CA 1.746 58.119 56.400 -0.045 0.000 0.806 124 E CB -0.854 28.840 29.700 -0.010 0.000 0.750 124 E HN 0.999 nan 8.360 nan 0.000 0.458 125 G N 0.971 109.793 108.800 0.038 0.000 2.480 125 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.216 125 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.216 125 G C 1.923 176.904 174.900 0.135 0.000 1.200 125 G CA 1.228 46.370 45.100 0.070 0.000 0.782 125 G HN 0.337 nan 8.290 nan 0.000 0.554 126 C N 0.436 119.807 119.300 0.118 0.000 2.440 126 C HA 0.072 4.531 4.460 -0.002 0.000 0.278 126 C C 2.739 177.898 174.990 0.281 0.000 1.295 126 C CA 1.001 60.141 59.018 0.203 0.000 1.738 126 C CB -0.677 27.139 27.740 0.127 0.000 1.987 126 C HN 0.649 nan 8.230 nan 0.000 0.492 127 K N 1.255 121.762 120.400 0.178 0.000 2.020 127 K HA -0.174 4.145 4.320 -0.002 0.000 0.212 127 K C 2.102 178.864 176.600 0.270 0.000 1.050 127 K CA 2.246 58.669 56.287 0.226 0.000 0.929 127 K CB -0.696 31.734 32.500 -0.116 0.000 0.714 127 K HN 0.469 nan 8.250 nan 0.000 0.443 128 G N 0.407 109.319 108.800 0.187 0.000 2.402 128 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 128 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 128 G C 1.348 176.363 174.900 0.192 0.000 1.162 128 G CA 0.671 45.872 45.100 0.167 0.000 0.777 128 G HN 0.440 nan 8.290 nan 0.000 0.539 129 F N 0.896 120.921 119.950 0.124 0.000 2.069 129 F HA -0.028 4.499 4.527 -0.001 0.000 0.298 129 F C 2.143 178.060 175.800 0.196 0.000 1.113 129 F CA 1.593 59.680 58.000 0.146 0.000 1.214 129 F CB -0.463 38.629 39.000 0.154 0.000 0.978 129 F HN 0.138 nan 8.300 nan 0.000 0.474 130 F N 1.165 121.133 119.950 0.031 0.000 2.186 130 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 130 F C 2.689 178.355 175.800 -0.223 0.000 1.090 130 F CA 1.886 59.835 58.000 -0.085 0.000 1.307 130 F CB -0.619 38.367 39.000 -0.023 0.000 1.019 130 F HN -0.065 nan 8.300 nan 0.000 0.489 131 R N 0.955 121.354 120.500 -0.167 0.000 2.070 131 R HA -0.197 4.142 4.340 -0.002 0.000 0.233 131 R C 2.585 178.751 176.300 -0.222 0.000 1.137 131 R CA 2.088 58.052 56.100 -0.227 0.000 0.945 131 R CB -0.393 29.934 30.300 0.044 0.000 0.845 131 R HN 0.428 nan 8.270 nan 0.000 0.430 132 R N -0.698 119.709 120.500 -0.156 0.000 2.115 132 R HA -0.006 4.333 4.340 -0.002 0.000 0.226 132 R C 1.786 177.945 176.300 -0.236 0.000 1.100 132 R CA 1.696 57.709 56.100 -0.145 0.000 0.980 132 R CB -0.710 29.551 30.300 -0.066 0.000 0.875 132 R HN 0.068 nan 8.270 nan 0.000 0.445 133 T N 1.642 115.975 114.554 -0.368 0.000 2.759 133 T HA -0.056 4.293 4.350 -0.002 0.000 0.269 133 T C 1.823 176.282 174.700 -0.403 0.000 1.042 133 T CA 1.266 63.093 62.100 -0.456 0.000 1.140 133 T CB -0.036 68.446 68.868 -0.643 0.000 0.864 133 T HN 0.108 nan 8.240 nan 0.000 0.455 134 I N 1.016 121.330 120.570 -0.427 0.000 2.296 134 I HA -0.017 4.152 4.170 -0.002 0.000 0.242 134 I C 2.576 178.564 176.117 -0.216 0.000 1.087 134 I CA 1.051 62.146 61.300 -0.342 0.000 1.393 134 I CB -1.446 36.264 38.000 -0.484 0.000 1.093 134 I HN 0.277 nan 8.210 nan 0.000 0.421 135 Q N 0.863 120.546 119.800 -0.195 0.000 2.082 135 Q HA -0.250 4.090 4.340 -0.002 0.000 0.211 135 Q C 1.880 177.812 176.000 -0.112 0.000 1.002 135 Q CA 2.040 57.772 55.803 -0.118 0.000 0.868 135 Q CB -0.059 28.627 28.738 -0.086 0.000 0.931 135 Q HN 0.473 nan 8.270 nan 0.000 0.414 136 K N -0.476 119.842 120.400 -0.137 0.000 2.393 136 K HA 0.098 4.417 4.320 -0.002 0.000 0.193 136 K C 0.507 177.005 176.600 -0.171 0.000 1.026 136 K CA 0.429 56.638 56.287 -0.130 0.000 1.064 136 K CB 0.705 33.135 32.500 -0.117 0.000 0.833 136 K HN 0.033 nan 8.250 nan 0.000 0.521 137 S N 0.772 116.351 115.700 -0.202 0.000 3.858 137 S HA -0.125 4.344 4.470 -0.002 0.000 0.356 137 S C 0.572 174.925 174.600 -0.411 0.000 1.013 137 S CA 0.016 58.070 58.200 -0.244 0.000 1.083 137 S CB -1.721 61.362 63.200 -0.194 0.000 0.883 137 S HN 0.346 nan 8.310 nan 0.000 0.475 138 L N 0.562 121.488 121.223 -0.494 0.000 2.249 138 L HA 0.055 4.394 4.340 -0.002 0.000 0.207 138 L C 2.233 178.432 176.870 -1.119 0.000 1.090 138 L CA 1.206 55.640 54.840 -0.677 0.000 0.802 138 L CB -0.688 41.030 42.059 -0.568 0.000 0.947 138 L HN 0.862 nan 8.230 nan 0.000 0.453 139 H N -0.670 117.677 119.070 -1.206 0.000 2.394 139 H HA -0.126 4.429 4.556 -0.001 0.000 0.297 139 H C -0.815 174.147 175.328 -0.611 0.000 1.113 139 H CA 1.059 56.352 56.048 -1.259 0.000 1.277 139 H CB -2.117 26.817 29.762 -1.380 0.000 1.370 139 H HN 0.202 nan 8.280 nan 0.000 0.506 140 P HA -0.130 nan 4.420 nan 0.000 0.220 140 P C 1.496 178.639 177.300 -0.261 0.000 1.148 140 P CA 2.103 64.946 63.100 -0.429 0.000 0.803 140 P CB 0.010 31.443 31.700 -0.444 0.000 0.782 141 S N -3.310 112.190 115.700 -0.332 0.000 2.558 141 S HA 0.001 4.471 4.470 -0.002 0.000 0.217 141 S C 0.577 175.192 174.600 0.026 0.000 0.975 141 S CA -0.262 57.847 58.200 -0.152 0.000 0.912 141 S CB -0.917 62.191 63.200 -0.153 0.000 0.776 141 S HN -0.066 nan 8.310 nan 0.000 0.526 142 Y N 2.334 122.603 120.300 -0.052 0.000 2.425 142 Y HA 0.612 5.161 4.550 -0.001 0.000 0.331 142 Y C 0.634 176.552 175.900 0.030 0.000 1.157 142 Y CA -1.498 56.609 58.100 0.012 0.000 1.372 142 Y CB 0.517 39.012 38.460 0.059 0.000 1.253 142 Y HN 0.145 nan 8.280 nan 0.000 0.536 143 S N 2.239 118.052 115.700 0.188 0.000 2.672 143 S HA 0.301 4.770 4.470 -0.002 0.000 0.291 143 S C -0.973 173.662 174.600 0.058 0.000 1.145 143 S CA -0.736 57.524 58.200 0.100 0.000 1.013 143 S CB 0.570 63.800 63.200 0.051 0.000 1.017 143 S HN 0.832 nan 8.310 nan 0.000 0.487 144 C N 5.381 124.717 119.300 0.061 0.000 2.632 144 C HA 0.383 4.842 4.460 -0.002 0.000 0.415 144 C C 1.432 176.380 174.990 -0.069 0.000 1.332 144 C CA -0.047 58.993 59.018 0.037 0.000 1.874 144 C CB -0.810 26.984 27.740 0.090 0.000 2.596 144 C HN 1.036 nan 8.230 nan 0.000 0.590 145 K N 3.144 123.402 120.400 -0.237 0.000 2.487 145 K HA 0.114 4.433 4.320 -0.002 0.000 0.192 145 K C -0.629 175.515 176.600 -0.760 0.000 1.027 145 K CA 0.890 56.854 56.287 -0.539 0.000 1.054 145 K CB 0.190 32.238 32.500 -0.753 0.000 0.824 145 K HN 0.757 nan 8.250 nan 0.000 0.510 146 Y N 0.313 120.621 120.300 0.012 0.000 2.876 146 Y HA 0.186 4.736 4.550 -0.001 0.000 0.317 146 Y C -0.294 175.613 175.900 0.012 0.000 1.369 146 Y CA -1.686 56.419 58.100 0.008 0.000 1.101 146 Y CB 0.473 38.935 38.460 0.003 0.000 1.346 146 Y HN -0.170 nan 8.280 nan 0.000 0.505 147 E N 0.308 120.634 120.200 0.209 0.000 2.568 147 E HA 0.091 4.440 4.350 -0.002 0.000 0.262 147 E C 0.411 177.077 176.600 0.111 0.000 0.961 147 E CA 0.565 57.035 56.400 0.116 0.000 0.945 147 E CB 0.251 29.998 29.700 0.078 0.000 0.924 147 E HN 0.813 nan 8.360 nan 0.000 0.467 148 G N 3.344 112.192 108.800 0.080 0.000 3.180 148 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.246 148 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.246 148 G C 0.303 175.233 174.900 0.050 0.000 0.939 148 G CA 0.052 45.198 45.100 0.077 0.000 1.920 148 G HN 0.386 nan 8.290 nan 0.000 0.612 149 K N -0.035 120.392 120.400 0.044 0.000 2.734 149 K HA 0.122 4.441 4.320 -0.002 0.000 0.200 149 K C -0.031 176.565 176.600 -0.007 0.000 1.120 149 K CA -0.577 55.714 56.287 0.006 0.000 1.067 149 K CB 0.521 33.018 32.500 -0.004 0.000 0.771 149 K HN 0.281 nan 8.250 nan 0.000 0.481 150 C N 1.877 121.184 119.300 0.013 0.000 2.642 150 C HA 0.150 4.609 4.460 -0.002 0.000 0.420 150 C C 1.146 176.115 174.990 -0.034 0.000 1.349 150 C CA -0.678 58.329 59.018 -0.018 0.000 1.821 150 C CB -0.811 26.941 27.740 0.021 0.000 2.637 150 C HN 0.420 nan 8.230 nan 0.000 0.605 151 I N 4.166 124.704 120.570 -0.054 0.000 2.618 151 I HA 0.104 4.273 4.170 -0.002 0.000 0.284 151 I C 0.419 176.508 176.117 -0.047 0.000 1.146 151 I CA 0.751 62.021 61.300 -0.050 0.000 1.425 151 I CB 0.224 38.191 38.000 -0.055 0.000 1.383 151 I HN 0.624 nan 8.210 nan 0.000 0.562 152 I N 7.087 127.632 120.570 -0.042 0.000 2.437 152 I HA 0.349 4.518 4.170 -0.002 0.000 0.279 152 I C -1.121 174.972 176.117 -0.041 0.000 1.028 152 I CA -0.351 60.921 61.300 -0.047 0.000 1.142 152 I CB 0.428 38.399 38.000 -0.048 0.000 1.266 152 I HN 0.624 nan 8.210 nan 0.000 0.461 153 D N 5.257 125.631 120.400 -0.044 0.000 2.727 153 D HA 0.286 4.925 4.640 -0.002 0.000 0.264 153 D C 0.587 176.863 176.300 -0.039 0.000 1.101 153 D CA -0.768 53.211 54.000 -0.036 0.000 1.122 153 D CB 0.807 41.588 40.800 -0.032 0.000 1.390 153 D HN 0.478 nan 8.370 nan 0.000 0.606 154 K N -0.559 119.822 120.400 -0.031 0.000 2.365 154 K HA -0.016 4.303 4.320 -0.002 0.000 0.199 154 K C 1.480 178.061 176.600 -0.033 0.000 1.045 154 K CA 1.054 57.323 56.287 -0.030 0.000 0.962 154 K CB -0.127 32.361 32.500 -0.021 0.000 0.759 154 K HN 0.209 nan 8.250 nan 0.000 0.469 155 V N 0.924 120.818 119.914 -0.033 0.000 2.825 155 V HA -0.035 4.084 4.120 -0.002 0.000 0.246 155 V C 1.779 177.849 176.094 -0.040 0.000 1.068 155 V CA 1.624 63.904 62.300 -0.032 0.000 1.088 155 V CB 0.038 31.845 31.823 -0.028 0.000 0.733 155 V HN 0.589 nan 8.190 nan 0.000 0.468 156 T N -1.375 113.151 114.554 -0.047 0.000 3.105 156 T HA 0.119 4.468 4.350 -0.002 0.000 0.253 156 T C 1.768 176.427 174.700 -0.069 0.000 1.047 156 T CA 0.417 62.486 62.100 -0.053 0.000 0.944 156 T CB -0.373 68.462 68.868 -0.054 0.000 1.016 156 T HN 0.716 nan 8.240 nan 0.000 0.544 157 R N 1.472 121.923 120.500 -0.083 0.000 2.189 157 R HA 0.060 4.399 4.340 -0.002 0.000 0.223 157 R C 1.031 177.225 176.300 -0.178 0.000 1.092 157 R CA 1.046 57.068 56.100 -0.129 0.000 0.989 157 R CB -0.580 29.640 30.300 -0.133 0.000 0.876 157 R HN 0.269 nan 8.270 nan 0.000 0.457 158 N N 0.571 119.194 118.700 -0.128 0.000 2.322 158 N HA 0.004 4.743 4.740 -0.002 0.000 0.194 158 N C 0.885 176.344 175.510 -0.085 0.000 1.126 158 N CA 0.164 53.138 53.050 -0.127 0.000 0.845 158 N CB 0.569 39.007 38.487 -0.081 0.000 0.976 158 N HN 0.356 nan 8.380 nan 0.000 0.475 159 Q N -0.323 119.437 119.800 -0.066 0.000 2.212 159 Q HA 0.048 4.387 4.340 -0.002 0.000 0.199 159 Q C 0.395 176.398 176.000 0.004 0.000 0.950 159 Q CA 0.482 56.275 55.803 -0.017 0.000 0.863 159 Q CB 0.383 29.118 28.738 -0.005 0.000 0.944 159 Q HN 0.185 nan 8.270 nan 0.000 0.465 160 C N 0.997 120.277 119.300 -0.033 0.000 2.571 160 C HA 0.296 4.755 4.460 -0.002 0.000 0.343 160 C C 1.420 176.364 174.990 -0.078 0.000 1.082 160 C CA -0.554 58.459 59.018 -0.009 0.000 1.339 160 C CB 0.366 28.148 27.740 0.070 0.000 1.893 160 C HN 0.415 nan 8.230 nan 0.000 0.445 161 Q N 1.306 121.018 119.800 -0.146 0.000 2.084 161 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 161 Q C 1.878 177.867 176.000 -0.018 0.000 0.978 161 Q CA 2.140 57.782 55.803 -0.268 0.000 0.844 161 Q CB 0.196 28.494 28.738 -0.733 0.000 0.898 161 Q HN 0.937 nan 8.270 nan 0.000 0.426 162 E N -0.049 120.199 120.200 0.080 0.000 2.077 162 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 162 E C 1.844 178.614 176.600 0.283 0.000 0.989 162 E CA 1.315 57.899 56.400 0.306 0.000 0.800 162 E CB -0.028 29.823 29.700 0.253 0.000 0.746 162 E HN 0.313 nan 8.360 nan 0.000 0.452 163 C N 0.352 119.747 119.300 0.158 0.000 2.450 163 C HA 0.034 4.493 4.460 -0.002 0.000 0.279 163 C C 2.705 177.764 174.990 0.114 0.000 1.335 163 C CA 0.859 59.949 59.018 0.120 0.000 1.749 163 C CB -1.021 26.761 27.740 0.070 0.000 1.963 163 C HN 0.491 nan 8.230 nan 0.000 0.501 164 R N 0.134 120.684 120.500 0.083 0.000 2.075 164 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 164 R C 2.028 178.501 176.300 0.288 0.000 1.126 164 R CA 1.785 57.902 56.100 0.028 0.000 0.963 164 R CB -0.641 29.456 30.300 -0.337 0.000 0.858 164 R HN 0.465 nan 8.270 nan 0.000 0.435 165 F N 1.210 121.396 119.950 0.394 0.000 2.206 165 F HA 0.033 4.559 4.527 -0.002 0.000 0.298 165 F C 1.741 177.731 175.800 0.316 0.000 1.090 165 F CA 1.406 59.724 58.000 0.530 0.000 1.323 165 F CB 0.010 39.374 39.000 0.607 0.000 1.028 165 F HN -0.070 nan 8.300 nan 0.000 0.492 166 K N 0.188 120.725 120.400 0.229 0.000 2.097 166 K HA -0.232 4.087 4.320 -0.002 0.000 0.206 166 K C 2.104 178.720 176.600 0.027 0.000 1.049 166 K CA 1.568 57.903 56.287 0.080 0.000 0.933 166 K CB -0.171 32.416 32.500 0.145 0.000 0.717 166 K HN 0.063 nan 8.250 nan 0.000 0.442 167 K N 0.814 121.247 120.400 0.056 0.000 2.063 167 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 167 K C 1.902 178.527 176.600 0.040 0.000 1.048 167 K CA 1.646 57.969 56.287 0.060 0.000 0.928 167 K CB -0.417 32.108 32.500 0.042 0.000 0.713 167 K HN 0.141 nan 8.250 nan 0.000 0.442 168 C N 0.411 119.699 119.300 -0.020 0.000 2.413 168 C HA -0.097 4.362 4.460 -0.002 0.000 0.276 168 C C 2.397 177.263 174.990 -0.207 0.000 1.236 168 C CA 0.575 59.523 59.018 -0.116 0.000 1.735 168 C CB -0.858 26.857 27.740 -0.042 0.000 2.031 168 C HN 0.493 nan 8.230 nan 0.000 0.474 169 I N -0.207 120.210 120.570 -0.255 0.000 2.394 169 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 169 I C 2.175 178.253 176.117 -0.064 0.000 1.136 169 I CA 1.592 62.779 61.300 -0.189 0.000 1.425 169 I CB -1.576 36.283 38.000 -0.234 0.000 1.079 169 I HN 0.423 nan 8.210 nan 0.000 0.425 170 Y N 2.220 122.455 120.300 -0.108 0.000 2.184 170 Y HA -0.162 4.386 4.550 -0.003 0.000 0.290 170 Y C 2.471 178.338 175.900 -0.054 0.000 1.129 170 Y CA 1.802 59.866 58.100 -0.060 0.000 1.144 170 Y CB -0.189 38.248 38.460 -0.039 0.000 0.995 170 Y HN 0.026 nan 8.280 nan 0.000 0.513 171 V N -1.956 117.942 119.914 -0.027 0.000 3.141 171 V HA 0.247 4.366 4.120 -0.002 0.000 0.265 171 V C 1.492 177.504 176.094 -0.138 0.000 1.126 171 V CA 1.332 63.579 62.300 -0.088 0.000 1.141 171 V CB -0.723 31.101 31.823 0.001 0.000 0.743 171 V HN 0.699 nan 8.190 nan 0.000 0.492 172 G N -0.802 107.907 108.800 -0.152 0.000 2.175 172 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.182 172 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.182 172 G C -0.074 174.756 174.900 -0.117 0.000 1.003 172 G CA -0.034 44.989 45.100 -0.128 0.000 0.666 172 G HN 0.467 nan 8.290 nan 0.000 0.506 173 M N 1.182 120.656 119.600 -0.211 0.000 2.251 173 M HA 0.403 4.882 4.480 -0.002 0.000 0.343 173 M C 0.895 177.115 176.300 -0.133 0.000 1.245 173 M CA 0.952 56.045 55.300 -0.344 0.000 1.061 173 M CB 0.803 32.805 32.600 -0.996 0.000 1.723 173 M HN 0.515 nan 8.290 nan 0.000 0.449 174 A N 2.592 125.453 122.820 0.068 0.000 2.294 174 A HA 0.360 4.679 4.320 -0.002 0.000 0.316 174 A C 1.157 178.965 177.584 0.374 0.000 1.359 174 A CA -0.606 51.552 52.037 0.203 0.000 0.956 174 A CB -0.063 19.036 19.000 0.165 0.000 1.155 174 A HN 0.986 nan 8.150 nan 0.000 0.544 175 T N -0.242 114.503 114.554 0.318 0.000 2.915 175 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 175 T C 1.015 175.792 174.700 0.129 0.000 1.071 175 T CA 1.517 63.742 62.100 0.207 0.000 1.132 175 T CB -0.342 68.582 68.868 0.092 0.000 0.878 175 T HN 0.686 nan 8.240 nan 0.000 0.479 176 D N 1.469 121.950 120.400 0.136 0.000 2.312 176 D HA -0.040 4.599 4.640 -0.002 0.000 0.211 176 D C 1.884 178.265 176.300 0.135 0.000 0.964 176 D CA 0.352 54.414 54.000 0.103 0.000 0.877 176 D CB -0.454 40.392 40.800 0.077 0.000 0.924 176 D HN 0.419 nan 8.370 nan 0.000 0.515 177 L N 0.771 122.127 121.223 0.221 0.000 2.599 177 L HA 0.087 4.426 4.340 -0.002 0.000 0.230 177 L C 0.319 177.395 176.870 0.343 0.000 1.141 177 L CA -0.025 54.975 54.840 0.267 0.000 0.877 177 L CB 0.324 42.574 42.059 0.319 0.000 1.009 177 L HN -0.151 nan 8.230 nan 0.000 0.447 178 V N 1.680 121.754 119.914 0.268 0.000 2.364 178 V HA 0.138 4.257 4.120 -0.002 0.000 0.272 178 V C 0.388 176.540 176.094 0.097 0.000 1.036 178 V CA -0.791 61.622 62.300 0.188 0.000 0.880 178 V CB 1.403 33.222 31.823 -0.006 0.000 0.991 178 V HN -0.005 nan 8.190 nan 0.000 0.460 179 L N 5.796 127.078 121.223 0.099 0.000 2.540 179 L HA 0.134 4.473 4.340 -0.002 0.000 0.276 179 L C 0.576 177.463 176.870 0.028 0.000 1.212 179 L CA 0.128 55.003 54.840 0.058 0.000 0.893 179 L CB -0.002 42.090 42.059 0.056 0.000 1.138 179 L HN 0.851 nan 8.230 nan 0.000 0.491 180 D N 1.124 121.535 120.400 0.018 0.000 2.344 180 D HA 0.026 4.665 4.640 -0.002 0.000 0.244 180 D C 0.630 176.932 176.300 0.003 0.000 1.134 180 D CA -0.464 53.538 54.000 0.003 0.000 0.930 180 D CB 0.530 41.331 40.800 0.001 0.000 1.175 180 D HN 0.409 nan 8.370 nan 0.000 0.437 181 D N 0.328 120.724 120.400 -0.006 0.000 2.149 181 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 181 D C 1.885 178.185 176.300 0.000 0.000 1.001 181 D CA 1.515 55.512 54.000 -0.005 0.000 0.849 181 D CB -0.258 40.535 40.800 -0.011 0.000 0.939 181 D HN 0.429 nan 8.370 nan 0.000 0.449 182 S N 0.444 116.144 115.700 0.000 0.000 2.369 182 S HA -0.213 4.256 4.470 -0.002 0.000 0.225 182 S C 1.727 176.331 174.600 0.006 0.000 1.043 182 S CA 1.471 59.672 58.200 0.003 0.000 1.074 182 S CB -0.209 62.993 63.200 0.003 0.000 0.962 182 S HN 0.426 nan 8.310 nan 0.000 0.433 183 K N 0.674 121.080 120.400 0.010 0.000 2.400 183 K HA 0.137 4.456 4.320 -0.002 0.000 0.194 183 K C 2.203 178.813 176.600 0.017 0.000 1.033 183 K CA 0.170 56.465 56.287 0.014 0.000 1.021 183 K CB 0.021 32.532 32.500 0.018 0.000 0.808 183 K HN 0.248 nan 8.250 nan 0.000 0.505 184 R N 1.131 121.640 120.500 0.016 0.000 2.100 184 R HA 0.029 4.368 4.340 -0.002 0.000 0.220 184 R C 1.730 178.039 176.300 0.015 0.000 1.091 184 R CA 0.644 56.756 56.100 0.019 0.000 0.986 184 R CB 0.132 30.442 30.300 0.017 0.000 0.888 184 R HN 0.076 nan 8.270 nan 0.000 0.444 185 L N 0.764 121.993 121.223 0.010 0.000 2.341 185 L HA 0.096 4.435 4.340 -0.002 0.000 0.214 185 L C 2.465 179.340 176.870 0.008 0.000 1.115 185 L CA 1.277 56.122 54.840 0.008 0.000 0.820 185 L CB -0.999 41.063 42.059 0.004 0.000 0.944 185 L HN 0.299 nan 8.230 nan 0.000 0.452 186 A N 0.221 123.046 122.820 0.009 0.000 1.933 186 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 186 A C 2.436 180.027 177.584 0.011 0.000 1.175 186 A CA 1.694 53.737 52.037 0.009 0.000 0.628 186 A CB -0.319 18.687 19.000 0.009 0.000 0.814 186 A HN 0.335 nan 8.150 nan 0.000 0.444 187 K N -0.540 119.869 120.400 0.014 0.000 2.155 187 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 187 K C 2.240 178.849 176.600 0.015 0.000 1.052 187 K CA 0.821 57.117 56.287 0.016 0.000 0.948 187 K CB -0.154 32.358 32.500 0.021 0.000 0.728 187 K HN 0.417 nan 8.250 nan 0.000 0.448 188 R N 0.935 121.443 120.500 0.014 0.000 2.070 188 R HA -0.135 4.204 4.340 -0.002 0.000 0.233 188 R C 2.487 178.793 176.300 0.010 0.000 1.137 188 R CA 1.750 57.857 56.100 0.012 0.000 0.945 188 R CB -0.321 29.985 30.300 0.011 0.000 0.845 188 R HN 0.184 nan 8.270 nan 0.000 0.430 189 K N 1.065 121.470 120.400 0.009 0.000 2.074 189 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 189 K C 2.069 178.673 176.600 0.007 0.000 1.048 189 K CA 1.428 57.719 56.287 0.007 0.000 0.926 189 K CB -0.220 32.284 32.500 0.006 0.000 0.713 189 K HN 0.065 nan 8.250 nan 0.000 0.444 190 L N 1.701 122.929 121.223 0.008 0.000 2.083 190 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 190 L C 2.149 179.024 176.870 0.009 0.000 1.083 190 L CA 1.467 56.312 54.840 0.008 0.000 0.752 190 L CB -0.183 41.881 42.059 0.009 0.000 0.899 190 L HN 0.251 nan 8.230 nan 0.000 0.433 191 I N -1.135 119.441 120.570 0.010 0.000 2.500 191 I HA -0.147 4.022 4.170 -0.002 0.000 0.252 191 I C 2.237 178.359 176.117 0.009 0.000 1.142 191 I CA 0.486 61.792 61.300 0.010 0.000 1.451 191 I CB -0.342 37.666 38.000 0.012 0.000 1.093 191 I HN 0.260 nan 8.210 nan 0.000 0.430 192 E N 1.155 121.360 120.200 0.008 0.000 2.072 192 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 192 E C 1.964 178.568 176.600 0.006 0.000 0.985 192 E CA 1.220 57.624 56.400 0.007 0.000 0.801 192 E CB -0.168 29.536 29.700 0.007 0.000 0.750 192 E HN 0.576 nan 8.360 nan 0.000 0.452 193 E N 0.916 121.119 120.200 0.006 0.000 2.058 193 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 193 E C 1.850 178.453 176.600 0.005 0.000 0.997 193 E CA 1.122 57.525 56.400 0.005 0.000 0.801 193 E CB -0.108 29.595 29.700 0.005 0.000 0.746 193 E HN 0.158 nan 8.360 nan 0.000 0.450 194 N N 0.578 119.282 118.700 0.006 0.000 2.244 194 N HA -0.086 4.653 4.740 -0.002 0.000 0.183 194 N C 1.537 177.050 175.510 0.006 0.000 1.016 194 N CA 0.806 53.859 53.050 0.006 0.000 0.866 194 N CB -0.090 38.401 38.487 0.007 0.000 0.980 194 N HN 0.120 nan 8.380 nan 0.000 0.430 195 R N 0.828 121.332 120.500 0.007 0.000 2.115 195 R HA -0.074 4.265 4.340 -0.002 0.000 0.226 195 R C 1.919 178.223 176.300 0.006 0.000 1.100 195 R CA 1.149 57.253 56.100 0.007 0.000 0.980 195 R CB -0.131 30.174 30.300 0.007 0.000 0.875 195 R HN 0.616 nan 8.270 nan 0.000 0.445 196 E N 1.120 121.324 120.200 0.005 0.000 2.112 196 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 196 E C 1.581 178.183 176.600 0.004 0.000 0.979 196 E CA 0.734 57.137 56.400 0.005 0.000 0.814 196 E CB -0.055 29.648 29.700 0.004 0.000 0.762 196 E HN 0.154 nan 8.360 nan 0.000 0.460 197 K N 0.704 121.106 120.400 0.004 0.000 2.026 197 K HA -0.063 4.256 4.320 -0.002 0.000 0.208 197 K C 2.300 178.902 176.600 0.004 0.000 1.048 197 K CA 1.598 57.887 56.287 0.004 0.000 0.929 197 K CB -0.088 32.415 32.500 0.004 0.000 0.713 197 K HN 0.087 nan 8.250 nan 0.000 0.439 198 R N 0.284 120.786 120.500 0.004 0.000 2.276 198 R HA 0.009 4.348 4.340 -0.002 0.000 0.203 198 R C 2.243 178.545 176.300 0.004 0.000 1.017 198 R CA 0.429 56.532 56.100 0.004 0.000 1.010 198 R CB 0.004 30.307 30.300 0.005 0.000 0.900 198 R HN 0.138 nan 8.270 nan 0.000 0.469 199 R N 1.330 121.833 120.500 0.004 0.000 2.080 199 R HA -0.004 4.335 4.340 -0.002 0.000 0.222 199 R C 1.873 178.175 176.300 0.004 0.000 1.107 199 R CA 0.855 56.957 56.100 0.004 0.000 0.980 199 R CB 0.126 30.428 30.300 0.005 0.000 0.879 199 R HN 0.074 nan 8.270 nan 0.000 0.439 200 R N 0.929 121.431 120.500 0.004 0.000 2.117 200 R HA -0.128 4.211 4.340 -0.002 0.000 0.243 200 R C 0.337 176.639 176.300 0.003 0.000 1.143 200 R CA 1.503 57.605 56.100 0.003 0.000 0.968 200 R CB -0.227 30.075 30.300 0.003 0.000 0.863 200 R HN 0.359 nan 8.270 nan 0.000 0.444 201 E N 1.616 121.818 120.200 0.003 0.000 2.176 201 E HA 0.176 4.525 4.350 -0.002 0.000 0.267 201 E C -0.656 175.946 176.600 0.003 0.000 0.893 201 E CA -0.480 55.922 56.400 0.003 0.000 0.761 201 E CB 1.579 31.281 29.700 0.003 0.000 1.133 201 E HN 0.142 nan 8.360 nan 0.000 0.409 202 E N 0.000 120.202 120.200 0.003 0.000 2.725 202 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 202 E CA 0.000 56.402 56.400 0.003 0.000 0.976 202 E CB 0.000 29.702 29.700 0.003 0.000 0.812 202 E HN 0.000 nan 8.360 nan 0.000 0.440