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 1a1i_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSADL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHLR 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 103 R HA 0.000 nan 4.340 nan 0.000 0.208 103 R C 0.000 176.255 176.300 -0.076 0.000 0.893 103 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 103 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 104 P HA -0.052 nan 4.420 nan 0.000 0.229 104 P C -0.477 176.514 177.300 -0.516 0.000 1.160 104 P CA 0.866 63.704 63.100 -0.437 0.000 0.777 104 P CB 0.200 31.467 31.700 -0.721 0.000 0.814 105 Y N 0.333 120.679 120.300 0.077 0.000 2.491 105 Y HA 0.583 5.132 4.550 -0.001 0.000 0.334 105 Y C 0.616 176.601 175.900 0.141 0.000 0.969 105 Y CA -1.524 56.641 58.100 0.107 0.000 1.241 105 Y CB 0.317 38.853 38.460 0.125 0.000 1.105 105 Y HN -0.136 nan 8.280 nan 0.000 0.503 106 A N 1.914 124.854 122.820 0.201 0.000 2.310 106 A HA 0.414 4.733 4.320 -0.002 0.000 0.299 106 A C -0.180 177.518 177.584 0.190 0.000 1.147 106 A CA -0.728 51.401 52.037 0.152 0.000 0.818 106 A CB 0.339 19.382 19.000 0.072 0.000 1.096 106 A HN 0.940 nan 8.150 nan 0.000 0.495 107 C N 5.259 124.678 119.300 0.199 0.000 2.648 107 C HA 0.355 4.814 4.460 -0.002 0.000 0.415 107 C C -0.389 174.689 174.990 0.146 0.000 1.366 107 C CA -0.855 58.308 59.018 0.242 0.000 1.756 107 C CB -0.132 27.812 27.740 0.339 0.000 2.549 107 C HN 0.730 nan 8.230 nan 0.000 0.597 108 P HA 0.000 nan 4.420 nan 0.000 0.241 108 P C 0.294 177.598 177.300 0.007 0.000 1.191 108 P CA 0.520 63.656 63.100 0.060 0.000 0.771 108 P CB -0.129 31.607 31.700 0.061 0.000 0.929 109 V N 2.144 122.033 119.914 -0.043 0.000 2.485 109 V HA -0.031 4.088 4.120 -0.002 0.000 0.287 109 V C 2.162 178.195 176.094 -0.101 0.000 1.022 109 V CA 0.391 62.593 62.300 -0.165 0.000 1.067 109 V CB 0.378 31.872 31.823 -0.547 0.000 0.967 109 V HN 0.022 nan 8.190 nan 0.000 0.479 110 E N 4.669 124.826 120.200 -0.071 0.000 2.086 110 E HA -0.252 4.097 4.350 -0.002 0.000 0.205 110 E C 2.136 178.720 176.600 -0.026 0.000 1.027 110 E CA 2.330 58.709 56.400 -0.036 0.000 0.830 110 E CB -0.219 29.465 29.700 -0.028 0.000 0.751 110 E HN 0.890 nan 8.360 nan 0.000 0.456 111 S N -1.533 114.144 115.700 -0.037 0.000 2.561 111 S HA -0.016 4.454 4.470 -0.002 0.000 0.225 111 S C 1.043 175.657 174.600 0.024 0.000 0.977 111 S CA 0.256 58.453 58.200 -0.005 0.000 0.926 111 S CB -0.643 62.559 63.200 0.002 0.000 0.769 111 S HN 0.342 nan 8.310 nan 0.000 0.533 112 C N 2.258 121.570 119.300 0.019 0.000 2.319 112 C HA 0.571 5.030 4.460 -0.002 0.000 0.335 112 C C 0.028 175.065 174.990 0.078 0.000 1.274 112 C CA -0.705 58.373 59.018 0.101 0.000 1.806 112 C CB 0.473 28.339 27.740 0.211 0.000 2.329 112 C HN 0.419 nan 8.230 nan 0.000 0.524 113 D N 3.390 123.829 120.400 0.065 0.000 2.501 113 D HA 0.130 4.769 4.640 -0.002 0.000 0.226 113 D C 0.297 176.583 176.300 -0.023 0.000 1.198 113 D CA -0.084 53.928 54.000 0.021 0.000 0.830 113 D CB 0.201 41.004 40.800 0.005 0.000 1.014 113 D HN 0.507 nan 8.370 nan 0.000 0.496 114 R N 1.085 121.566 120.500 -0.031 0.000 2.543 114 R HA 0.383 4.722 4.340 -0.002 0.000 0.277 114 R C 0.600 176.765 176.300 -0.224 0.000 1.074 114 R CA 0.046 56.019 56.100 -0.212 0.000 1.076 114 R CB 1.143 31.230 30.300 -0.356 0.000 0.993 114 R HN 0.027 nan 8.270 nan 0.000 0.459 115 R N 1.850 122.119 120.500 -0.385 0.000 2.686 115 R HA 0.498 4.837 4.340 -0.002 0.000 0.286 115 R C -0.838 175.189 176.300 -0.456 0.000 0.969 115 R CA -0.630 55.336 56.100 -0.223 0.000 0.898 115 R CB 1.640 31.871 30.300 -0.114 0.000 1.183 115 R HN 0.327 nan 8.270 nan 0.000 0.456 116 F N -0.609 119.371 119.950 0.050 0.000 2.546 116 F HA 0.287 4.813 4.527 -0.002 0.000 0.320 116 F C 1.234 177.138 175.800 0.175 0.000 1.076 116 F CA -0.593 57.457 58.000 0.083 0.000 0.928 116 F CB 2.367 41.407 39.000 0.067 0.000 1.189 116 F HN 0.449 nan 8.300 nan 0.000 0.465 117 S N 0.511 116.398 115.700 0.312 0.000 2.387 117 S HA 0.069 4.538 4.470 -0.002 0.000 0.226 117 S C 0.609 175.425 174.600 0.360 0.000 1.026 117 S CA 0.801 59.153 58.200 0.253 0.000 0.972 117 S CB -0.059 63.231 63.200 0.151 0.000 0.814 117 S HN 0.435 nan 8.310 nan 0.000 0.477 118 R N 0.735 121.404 120.500 0.283 0.000 2.562 118 R HA 0.323 4.662 4.340 -0.002 0.000 0.298 118 R C 1.023 177.212 176.300 -0.184 0.000 0.961 118 R CA -0.021 56.127 56.100 0.080 0.000 0.881 118 R CB 1.447 31.768 30.300 0.034 0.000 1.159 118 R HN 0.227 nan 8.270 nan 0.000 0.450 119 S N 1.282 116.579 115.700 -0.672 0.000 2.399 119 S HA -0.192 4.277 4.470 -0.002 0.000 0.231 119 S C 1.936 176.312 174.600 -0.374 0.000 1.022 119 S CA 1.026 58.762 58.200 -0.774 0.000 0.983 119 S CB -0.125 62.490 63.200 -0.975 0.000 0.803 119 S HN 0.699 nan 8.310 nan 0.000 0.480 120 A N 2.269 124.932 122.820 -0.262 0.000 1.972 120 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 120 A C 1.841 179.301 177.584 -0.207 0.000 1.169 120 A CA 1.661 53.590 52.037 -0.180 0.000 0.635 120 A CB -0.690 18.241 19.000 -0.116 0.000 0.810 120 A HN 0.464 nan 8.150 nan 0.000 0.446 121 D N -0.672 119.577 120.400 -0.252 0.000 2.183 121 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 121 D C 1.765 177.573 176.300 -0.821 0.000 0.969 121 D CA 0.871 54.646 54.000 -0.375 0.000 0.842 121 D CB -0.282 40.408 40.800 -0.184 0.000 0.957 121 D HN 0.384 nan 8.370 nan 0.000 0.484 122 L N 0.639 121.381 121.223 -0.802 0.000 2.093 122 L HA -0.066 4.274 4.340 -0.002 0.000 0.208 122 L C 1.974 178.674 176.870 -0.284 0.000 1.085 122 L CA 1.629 56.043 54.840 -0.711 0.000 0.755 122 L CB -0.873 41.039 42.059 -0.244 0.000 0.904 122 L HN -0.101 nan 8.230 nan 0.000 0.435 123 T N -0.310 114.111 114.554 -0.222 0.000 2.788 123 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 123 T C 1.997 176.640 174.700 -0.095 0.000 1.044 123 T CA 1.699 63.729 62.100 -0.117 0.000 1.139 123 T CB -0.239 68.566 68.868 -0.105 0.000 0.867 123 T HN 0.373 nan 8.240 nan 0.000 0.454 124 R N -0.157 120.265 120.500 -0.129 0.000 2.075 124 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 124 R C 2.416 178.678 176.300 -0.063 0.000 1.126 124 R CA 1.682 57.736 56.100 -0.076 0.000 0.963 124 R CB -0.356 29.899 30.300 -0.075 0.000 0.858 124 R HN 0.535 nan 8.270 nan 0.000 0.435 125 H N 0.266 119.208 119.070 -0.214 0.000 2.352 125 H HA -0.156 4.399 4.556 -0.002 0.000 0.299 125 H C 1.822 177.098 175.328 -0.086 0.000 1.097 125 H CA 2.042 58.011 56.048 -0.132 0.000 1.311 125 H CB -0.207 29.445 29.762 -0.183 0.000 1.377 125 H HN 0.246 nan 8.280 nan 0.000 0.504 126 I N 0.985 121.497 120.570 -0.096 0.000 2.530 126 I HA -0.223 3.946 4.170 -0.002 0.000 0.257 126 I C 2.000 178.042 176.117 -0.125 0.000 1.179 126 I CA 1.174 62.444 61.300 -0.051 0.000 1.440 126 I CB -0.429 37.613 38.000 0.070 0.000 1.087 126 I HN 0.264 nan 8.210 nan 0.000 0.440 127 R N -0.100 120.320 120.500 -0.134 0.000 2.159 127 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 127 R C 2.219 178.429 176.300 -0.151 0.000 1.131 127 R CA 1.562 57.604 56.100 -0.097 0.000 0.982 127 R CB -0.485 29.787 30.300 -0.046 0.000 0.868 127 R HN 0.409 nan 8.270 nan 0.000 0.453 128 I N 0.013 120.396 120.570 -0.312 0.000 2.226 128 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 128 I C 2.066 178.003 176.117 -0.300 0.000 1.100 128 I CA 1.296 62.375 61.300 -0.369 0.000 1.374 128 I CB -0.352 37.272 38.000 -0.625 0.000 1.057 128 I HN 0.239 nan 8.210 nan 0.000 0.413 129 H N -0.211 118.792 119.070 -0.113 0.000 2.448 129 H HA -0.016 4.539 4.556 -0.001 0.000 0.292 129 H C 2.444 177.748 175.328 -0.040 0.000 1.035 129 H CA 1.904 57.916 56.048 -0.059 0.000 1.349 129 H CB -0.482 29.255 29.762 -0.042 0.000 1.425 129 H HN 0.405 nan 8.280 nan 0.000 0.539 130 T N -2.719 111.868 114.554 0.055 0.000 3.067 130 T HA 0.177 4.526 4.350 -0.002 0.000 0.261 130 T C 1.795 176.493 174.700 -0.005 0.000 1.110 130 T CA 0.779 62.893 62.100 0.023 0.000 1.113 130 T CB -0.134 68.740 68.868 0.009 0.000 0.917 130 T HN 0.488 nan 8.240 nan 0.000 0.499 131 G N 1.191 109.977 108.800 -0.023 0.000 2.153 131 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 131 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 131 G C -0.155 174.721 174.900 -0.039 0.000 0.994 131 G CA 0.297 45.378 45.100 -0.033 0.000 0.698 131 G HN 0.876 nan 8.290 nan 0.000 0.521 132 Q N 0.244 120.021 119.800 -0.039 0.000 2.297 132 Q HA 0.462 4.801 4.340 -0.002 0.000 0.267 132 Q C -0.092 175.886 176.000 -0.037 0.000 1.006 132 Q CA 0.148 55.924 55.803 -0.046 0.000 0.896 132 Q CB 0.202 28.911 28.738 -0.048 0.000 1.186 132 Q HN 0.363 nan 8.270 nan 0.000 0.392 133 K N 5.802 126.170 120.400 -0.053 0.000 2.687 133 K HA 0.244 4.563 4.320 -0.002 0.000 0.197 133 K C -2.206 174.337 176.600 -0.094 0.000 1.049 133 K CA -1.557 54.718 56.287 -0.020 0.000 1.030 133 K CB 1.525 34.000 32.500 -0.041 0.000 1.261 133 K HN 0.445 nan 8.250 nan 0.000 0.565 134 P HA -0.072 nan 4.420 nan 0.000 0.230 134 P C -0.563 176.301 177.300 -0.728 0.000 1.158 134 P CA 0.670 63.418 63.100 -0.586 0.000 0.769 134 P CB 0.139 31.294 31.700 -0.909 0.000 0.807 135 F N 0.025 120.028 119.950 0.088 0.000 2.375 135 F HA 0.429 4.955 4.527 -0.001 0.000 0.361 135 F C 0.716 176.635 175.800 0.198 0.000 1.117 135 F CA -0.952 57.122 58.000 0.124 0.000 1.037 135 F CB 1.088 40.162 39.000 0.125 0.000 1.192 135 F HN -0.265 nan 8.300 nan 0.000 0.452 136 Q N 2.431 122.390 119.800 0.264 0.000 2.245 136 Q HA 0.423 4.762 4.340 -0.002 0.000 0.256 136 Q C -0.879 175.286 176.000 0.274 0.000 0.942 136 Q CA -0.769 55.180 55.803 0.242 0.000 0.896 136 Q CB 1.916 30.725 28.738 0.119 0.000 1.272 136 Q HN 0.876 nan 8.270 nan 0.000 0.442 137 C N 5.105 124.608 119.300 0.339 0.000 2.464 137 C HA 0.291 4.750 4.460 -0.002 0.000 0.370 137 C C 1.654 176.766 174.990 0.204 0.000 1.267 137 C CA -0.415 58.802 59.018 0.331 0.000 1.781 137 C CB -0.527 27.539 27.740 0.544 0.000 2.431 137 C HN 1.077 nan 8.230 nan 0.000 0.556 138 R N 3.877 124.461 120.500 0.140 0.000 2.280 138 R HA -0.013 4.326 4.340 -0.002 0.000 0.207 138 R C 0.874 177.195 176.300 0.034 0.000 1.043 138 R CA 1.397 57.543 56.100 0.077 0.000 1.006 138 R CB -0.217 30.118 30.300 0.057 0.000 0.885 138 R HN 0.679 nan 8.270 nan 0.000 0.467 139 I N 0.990 121.568 120.570 0.013 0.000 2.339 139 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 139 I C 2.205 178.247 176.117 -0.124 0.000 1.096 139 I CA 0.788 62.008 61.300 -0.134 0.000 1.408 139 I CB -0.024 37.739 38.000 -0.396 0.000 1.092 139 I HN 0.476 nan 8.210 nan 0.000 0.423 140 C N -1.541 117.756 119.300 -0.005 0.000 3.183 140 C HA 0.494 4.953 4.460 -0.002 0.000 0.285 140 C C 1.344 176.400 174.990 0.110 0.000 1.313 140 C CA -0.585 58.482 59.018 0.082 0.000 1.711 140 C CB -0.120 27.768 27.740 0.246 0.000 2.135 140 C HN 0.520 nan 8.230 nan 0.000 0.651 141 M N -0.628 119.041 119.600 0.116 0.000 2.939 141 M HA -0.172 4.307 4.480 -0.002 0.000 0.194 141 M C 0.392 176.731 176.300 0.065 0.000 0.617 141 M CA 1.352 56.703 55.300 0.084 0.000 0.734 141 M CB -2.195 30.430 32.600 0.041 0.000 2.637 141 M HN 0.726 nan 8.290 nan 0.000 0.316 142 R N 1.878 122.432 120.500 0.090 0.000 2.643 142 R HA 0.316 4.655 4.340 -0.002 0.000 0.270 142 R C -0.141 176.065 176.300 -0.157 0.000 1.061 142 R CA 0.052 56.097 56.100 -0.092 0.000 1.107 142 R CB 0.555 30.748 30.300 -0.178 0.000 0.999 142 R HN 0.338 nan 8.270 nan 0.000 0.460 143 N N 2.835 121.316 118.700 -0.365 0.000 2.417 143 N HA 0.343 5.082 4.740 -0.002 0.000 0.300 143 N C -1.308 173.843 175.510 -0.598 0.000 1.102 143 N CA -0.167 52.732 53.050 -0.251 0.000 0.886 143 N CB 1.350 39.758 38.487 -0.131 0.000 1.203 143 N HN 0.298 nan 8.380 nan 0.000 0.496 144 F N -0.488 119.506 119.950 0.074 0.000 2.588 144 F HA 0.221 4.748 4.527 -0.001 0.000 0.314 144 F C 1.690 177.620 175.800 0.217 0.000 1.069 144 F CA -0.864 57.205 58.000 0.115 0.000 0.931 144 F CB 1.545 40.618 39.000 0.121 0.000 1.260 144 F HN 0.440 nan 8.300 nan 0.000 0.465 145 S N 0.737 116.640 115.700 0.339 0.000 2.428 145 S HA 0.132 4.601 4.470 -0.002 0.000 0.230 145 S C 0.581 175.429 174.600 0.412 0.000 1.014 145 S CA 0.483 58.855 58.200 0.286 0.000 0.957 145 S CB -0.098 63.203 63.200 0.168 0.000 0.784 145 S HN 0.638 nan 8.310 nan 0.000 0.499 146 R N 0.444 121.133 120.500 0.314 0.000 2.744 146 R HA 0.474 4.813 4.340 -0.002 0.000 0.279 146 R C 1.015 177.006 176.300 -0.514 0.000 0.977 146 R CA 0.193 56.240 56.100 -0.089 0.000 0.906 146 R CB 1.630 31.809 30.300 -0.201 0.000 1.197 146 R HN 0.260 nan 8.270 nan 0.000 0.463 147 S N 0.191 115.209 115.700 -1.137 0.000 2.406 147 S HA -0.179 4.290 4.470 -0.002 0.000 0.228 147 S C 1.397 175.733 174.600 -0.440 0.000 1.020 147 S CA 1.498 59.123 58.200 -0.959 0.000 0.965 147 S CB -0.190 62.447 63.200 -0.939 0.000 0.798 147 S HN 0.794 nan 8.310 nan 0.000 0.488 148 D N 1.465 121.625 120.400 -0.401 0.000 2.117 148 D HA -0.218 4.421 4.640 -0.002 0.000 0.197 148 D C 1.615 177.811 176.300 -0.173 0.000 0.987 148 D CA 1.501 55.333 54.000 -0.280 0.000 0.829 148 D CB -0.999 39.618 40.800 -0.304 0.000 0.961 148 D HN 0.481 nan 8.370 nan 0.000 0.460 149 H N -0.197 118.783 119.070 -0.149 0.000 2.462 149 H HA 0.063 4.618 4.556 -0.002 0.000 0.292 149 H C 2.105 177.233 175.328 -0.334 0.000 1.049 149 H CA 0.650 56.608 56.048 -0.149 0.000 1.334 149 H CB -0.322 29.414 29.762 -0.043 0.000 1.404 149 H HN 0.200 nan 8.280 nan 0.000 0.544 150 L N 0.546 121.608 121.223 -0.269 0.000 2.056 150 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 150 L C 2.086 178.833 176.870 -0.205 0.000 1.078 150 L CA 1.738 56.315 54.840 -0.440 0.000 0.749 150 L CB -0.908 41.056 42.059 -0.160 0.000 0.901 150 L HN 0.063 nan 8.230 nan 0.000 0.433 151 T N -0.620 113.859 114.554 -0.124 0.000 2.652 151 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 151 T C 1.769 176.442 174.700 -0.046 0.000 1.039 151 T CA 2.307 64.369 62.100 -0.063 0.000 1.153 151 T CB -0.782 68.055 68.868 -0.051 0.000 0.863 151 T HN 0.710 nan 8.240 nan 0.000 0.428 152 T N 0.085 114.621 114.554 -0.031 0.000 2.867 152 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 152 T C 1.803 176.468 174.700 -0.057 0.000 1.057 152 T CA 1.711 63.806 62.100 -0.008 0.000 1.136 152 T CB -0.650 68.240 68.868 0.035 0.000 0.874 152 T HN 0.601 nan 8.240 nan 0.000 0.466 153 H N 1.564 120.511 119.070 -0.205 0.000 2.353 153 H HA 0.110 4.665 4.556 -0.001 0.000 0.300 153 H C 1.931 177.134 175.328 -0.209 0.000 1.090 153 H CA 1.539 57.433 56.048 -0.256 0.000 1.327 153 H CB -0.698 28.737 29.762 -0.545 0.000 1.383 153 H HN 0.402 nan 8.280 nan 0.000 0.508 154 I N 0.383 120.801 120.570 -0.253 0.000 2.423 154 I HA -0.249 3.920 4.170 -0.002 0.000 0.254 154 I C 2.258 178.279 176.117 -0.159 0.000 1.151 154 I CA 1.187 62.397 61.300 -0.151 0.000 1.421 154 I CB -0.281 37.732 38.000 0.022 0.000 1.079 154 I HN 0.316 nan 8.210 nan 0.000 0.431 155 R N 0.251 120.662 120.500 -0.147 0.000 2.237 155 R HA -0.117 4.222 4.340 -0.002 0.000 0.219 155 R C 2.307 178.522 176.300 -0.140 0.000 1.080 155 R CA 1.738 57.780 56.100 -0.095 0.000 0.995 155 R CB -0.569 29.706 30.300 -0.041 0.000 0.875 155 R HN 0.524 nan 8.270 nan 0.000 0.462 156 T N -1.907 112.475 114.554 -0.288 0.000 2.995 156 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 156 T C 1.532 176.075 174.700 -0.263 0.000 1.091 156 T CA 0.934 62.855 62.100 -0.298 0.000 1.128 156 T CB -0.119 68.506 68.868 -0.404 0.000 0.891 156 T HN 0.267 nan 8.240 nan 0.000 0.492 157 H N 1.493 120.476 119.070 -0.145 0.000 2.399 157 H HA 0.133 4.688 4.556 -0.002 0.000 0.300 157 H C 2.849 178.142 175.328 -0.059 0.000 1.048 157 H CA 1.913 57.907 56.048 -0.090 0.000 1.370 157 H CB -0.554 29.155 29.762 -0.088 0.000 1.428 157 H HN 0.655 nan 8.280 nan 0.000 0.534 158 T N -2.675 111.917 114.554 0.062 0.000 3.043 158 T HA 0.167 4.516 4.350 -0.002 0.000 0.263 158 T C 1.791 176.487 174.700 -0.006 0.000 1.094 158 T CA 0.963 63.076 62.100 0.022 0.000 1.127 158 T CB -0.080 68.794 68.868 0.009 0.000 0.905 158 T HN 0.496 nan 8.240 nan 0.000 0.490 159 G N 1.358 110.145 108.800 -0.022 0.000 2.143 159 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.249 159 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.249 159 G C -0.185 174.690 174.900 -0.041 0.000 0.981 159 G CA 0.202 45.282 45.100 -0.034 0.000 0.665 159 G HN 0.842 nan 8.290 nan 0.000 0.528 160 E N 0.816 120.993 120.200 -0.038 0.000 2.351 160 E HA 0.372 4.721 4.350 -0.002 0.000 0.266 160 E C 0.012 176.586 176.600 -0.044 0.000 1.031 160 E CA 0.120 56.492 56.400 -0.047 0.000 0.911 160 E CB 0.131 29.805 29.700 -0.043 0.000 0.986 160 E HN 0.338 nan 8.360 nan 0.000 0.446 161 K N 5.846 126.206 120.400 -0.067 0.000 2.701 161 K HA 0.218 4.537 4.320 -0.002 0.000 0.212 161 K C -2.229 174.293 176.600 -0.130 0.000 1.035 161 K CA -1.553 54.704 56.287 -0.049 0.000 1.048 161 K CB 1.678 34.137 32.500 -0.068 0.000 1.234 161 K HN 0.333 nan 8.250 nan 0.000 0.540 162 P HA -0.041 nan 4.420 nan 0.000 0.233 162 P C -0.531 176.318 177.300 -0.753 0.000 1.167 162 P CA 0.583 63.317 63.100 -0.610 0.000 0.770 162 P CB 0.168 31.300 31.700 -0.946 0.000 0.837 163 F N 0.313 120.299 119.950 0.060 0.000 2.325 163 F HA 0.572 5.099 4.527 -0.001 0.000 0.369 163 F C 0.576 176.461 175.800 0.142 0.000 1.095 163 F CA -1.502 56.557 58.000 0.098 0.000 1.082 163 F CB 0.585 39.656 39.000 0.117 0.000 1.289 163 F HN -0.216 nan 8.300 nan 0.000 0.462 164 A N 2.053 124.990 122.820 0.197 0.000 2.301 164 A HA 0.471 4.790 4.320 -0.002 0.000 0.312 164 A C -0.232 177.472 177.584 0.200 0.000 1.182 164 A CA -0.731 51.396 52.037 0.150 0.000 0.826 164 A CB 0.556 19.586 19.000 0.051 0.000 1.134 164 A HN 0.933 nan 8.150 nan 0.000 0.501 165 C N 2.523 121.964 119.300 0.236 0.000 2.634 165 C HA 0.108 4.567 4.460 -0.002 0.000 0.418 165 C C 1.211 176.302 174.990 0.168 0.000 1.373 165 C CA -0.068 59.119 59.018 0.282 0.000 1.756 165 C CB -1.007 26.998 27.740 0.442 0.000 2.589 165 C HN 0.897 nan 8.230 nan 0.000 0.602 166 D N 3.157 123.639 120.400 0.136 0.000 2.218 166 D HA -0.092 4.547 4.640 -0.002 0.000 0.204 166 D C 1.860 178.170 176.300 0.016 0.000 0.976 166 D CA 1.361 55.402 54.000 0.068 0.000 0.853 166 D CB 0.153 40.988 40.800 0.058 0.000 0.939 166 D HN 0.611 nan 8.370 nan 0.000 0.481 167 I N 0.316 120.873 120.570 -0.021 0.000 2.385 167 I HA -0.099 4.070 4.170 -0.002 0.000 0.244 167 I C 2.426 178.447 176.117 -0.161 0.000 1.089 167 I CA 0.807 61.994 61.300 -0.188 0.000 1.410 167 I CB -0.926 36.731 38.000 -0.572 0.000 1.117 167 I HN 0.160 nan 8.210 nan 0.000 0.429 168 C N -0.700 118.566 119.300 -0.056 0.000 3.228 168 C HA 0.640 5.099 4.460 -0.002 0.000 0.290 168 C C 1.769 176.799 174.990 0.066 0.000 1.301 168 C CA 0.111 59.154 59.018 0.041 0.000 1.703 168 C CB -0.024 27.829 27.740 0.189 0.000 2.141 168 C HN 0.683 nan 8.230 nan 0.000 0.656 169 G N 1.369 110.213 108.800 0.072 0.000 2.179 169 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 169 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 169 G C 0.289 175.187 174.900 -0.003 0.000 0.977 169 G CA 0.404 45.525 45.100 0.035 0.000 0.641 169 G HN 0.927 nan 8.290 nan 0.000 0.533 170 R N 1.109 121.603 120.500 -0.009 0.000 2.538 170 R HA 0.377 4.716 4.340 -0.002 0.000 0.282 170 R C 0.312 176.416 176.300 -0.326 0.000 1.009 170 R CA 0.389 56.364 56.100 -0.209 0.000 1.063 170 R CB 0.214 30.331 30.300 -0.304 0.000 0.945 170 R HN 0.333 nan 8.270 nan 0.000 0.414 171 K N 3.624 123.750 120.400 -0.456 0.000 2.110 171 K HA 0.352 4.671 4.320 -0.002 0.000 0.263 171 K C -1.039 175.133 176.600 -0.713 0.000 0.975 171 K CA -0.379 55.689 56.287 -0.366 0.000 0.895 171 K CB 1.126 33.507 32.500 -0.197 0.000 1.060 171 K HN 0.314 nan 8.250 nan 0.000 0.448 172 F N -0.609 119.365 119.950 0.040 0.000 2.599 172 F HA 0.334 4.860 4.527 -0.002 0.000 0.311 172 F C 0.844 176.743 175.800 0.165 0.000 1.076 172 F CA -0.933 57.110 58.000 0.072 0.000 0.937 172 F CB 1.691 40.731 39.000 0.067 0.000 1.282 172 F HN 0.586 nan 8.300 nan 0.000 0.460 173 A N 1.434 124.434 122.820 0.299 0.000 1.968 173 A HA 0.133 4.452 4.320 -0.002 0.000 0.217 173 A C 0.861 178.678 177.584 0.390 0.000 1.169 173 A CA 0.934 53.118 52.037 0.245 0.000 0.638 173 A CB -0.129 18.941 19.000 0.116 0.000 0.812 173 A HN 0.642 nan 8.150 nan 0.000 0.446 174 R N -0.848 119.830 120.500 0.296 0.000 2.740 174 R HA 0.356 4.695 4.340 -0.002 0.000 0.282 174 R C 1.126 177.217 176.300 -0.348 0.000 0.969 174 R CA 0.348 56.465 56.100 0.027 0.000 0.918 174 R CB 1.453 31.737 30.300 -0.026 0.000 1.175 174 R HN 0.351 nan 8.270 nan 0.000 0.464 175 S N 0.500 115.592 115.700 -1.013 0.000 2.382 175 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 175 S C 1.322 175.672 174.600 -0.417 0.000 1.027 175 S CA 1.662 59.256 58.200 -1.011 0.000 0.991 175 S CB -0.248 62.364 63.200 -0.980 0.000 0.823 175 S HN 0.797 nan 8.310 nan 0.000 0.469 176 D N 1.365 121.585 120.400 -0.299 0.000 2.219 176 D HA -0.152 4.488 4.640 -0.002 0.000 0.205 176 D C 1.638 177.816 176.300 -0.203 0.000 0.970 176 D CA 1.006 54.889 54.000 -0.195 0.000 0.851 176 D CB -0.430 40.290 40.800 -0.133 0.000 0.943 176 D HN 0.612 nan 8.370 nan 0.000 0.488 177 E N 0.596 120.662 120.200 -0.223 0.000 2.047 177 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 177 E C 2.385 178.592 176.600 -0.654 0.000 0.987 177 E CA 0.424 56.631 56.400 -0.322 0.000 0.799 177 E CB -0.035 29.564 29.700 -0.169 0.000 0.752 177 E HN 0.177 nan 8.360 nan 0.000 0.449 178 R N 1.564 121.728 120.500 -0.560 0.000 2.091 178 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 178 R C 2.250 178.408 176.300 -0.236 0.000 1.136 178 R CA 1.647 57.457 56.100 -0.484 0.000 0.959 178 R CB -0.076 30.231 30.300 0.011 0.000 0.856 178 R HN -0.032 nan 8.270 nan 0.000 0.437 179 K N 0.428 120.718 120.400 -0.184 0.000 2.063 179 K HA -0.204 4.116 4.320 -0.002 0.000 0.208 179 K C 2.258 178.788 176.600 -0.116 0.000 1.048 179 K CA 1.654 57.873 56.287 -0.113 0.000 0.928 179 K CB -0.142 32.291 32.500 -0.111 0.000 0.713 179 K HN 0.085 nan 8.250 nan 0.000 0.442 180 R N -0.582 119.822 120.500 -0.159 0.000 2.148 180 R HA -0.175 4.165 4.340 -0.002 0.000 0.227 180 R C 2.194 178.413 176.300 -0.136 0.000 1.103 180 R CA 1.776 57.796 56.100 -0.135 0.000 0.983 180 R CB -0.200 30.019 30.300 -0.134 0.000 0.874 180 R HN 0.421 nan 8.270 nan 0.000 0.451 181 H N -0.534 118.362 119.070 -0.291 0.000 2.343 181 H HA 0.033 4.588 4.556 -0.002 0.000 0.303 181 H C 1.582 176.838 175.328 -0.121 0.000 1.068 181 H CA 2.217 58.124 56.048 -0.235 0.000 1.359 181 H CB -0.134 29.396 29.762 -0.388 0.000 1.402 181 H HN 0.044 nan 8.280 nan 0.000 0.515 182 T N 1.463 115.986 114.554 -0.052 0.000 2.685 182 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 182 T C 1.710 176.369 174.700 -0.068 0.000 1.034 182 T CA 2.080 64.202 62.100 0.037 0.000 1.149 182 T CB -0.277 68.660 68.868 0.115 0.000 0.860 182 T HN 0.647 nan 8.240 nan 0.000 0.449 183 K N 2.055 122.389 120.400 -0.109 0.000 2.360 183 K HA -0.006 4.313 4.320 -0.002 0.000 0.201 183 K C 2.209 178.717 176.600 -0.153 0.000 1.046 183 K CA 1.184 57.414 56.287 -0.095 0.000 0.945 183 K CB -0.868 31.587 32.500 -0.076 0.000 0.750 183 K HN 0.607 nan 8.250 nan 0.000 0.464 184 I N -1.613 118.769 120.570 -0.312 0.000 3.001 184 I HA -0.091 4.078 4.170 -0.002 0.000 0.268 184 I C 1.134 177.060 176.117 -0.318 0.000 1.267 184 I CA 0.772 61.869 61.300 -0.338 0.000 1.472 184 I CB -0.422 37.316 38.000 -0.437 0.000 1.089 184 I HN 0.110 nan 8.210 nan 0.000 0.468 185 H N 1.687 120.681 119.070 -0.126 0.000 2.547 185 H HA 0.348 4.904 4.556 -0.001 0.000 0.266 185 H C 1.045 176.347 175.328 -0.043 0.000 0.988 185 H CA 0.067 56.073 56.048 -0.070 0.000 1.147 185 H CB 0.003 29.734 29.762 -0.052 0.000 1.365 185 H HN 0.352 nan 8.280 nan 0.000 0.589 186 L N 1.707 122.951 121.223 0.035 0.000 2.476 186 L HA 0.086 4.426 4.340 -0.002 0.000 0.255 186 L C 1.530 178.407 176.870 0.011 0.000 1.218 186 L CA -0.279 54.573 54.840 0.020 0.000 0.819 186 L CB 0.632 42.689 42.059 -0.004 0.000 1.119 186 L HN 0.231 nan 8.230 nan 0.000 0.485 187 R N 0.000 120.505 120.500 0.009 0.000 2.786 187 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 187 R CA 0.000 56.104 56.100 0.007 0.000 0.921 187 R CB 0.000 30.303 30.300 0.005 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535