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 3ec0_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.237 177.300 -0.105 0.000 1.155 101 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 101 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 102 Q N 0.708 120.355 119.800 -0.255 0.000 2.340 102 Q HA 0.688 5.032 4.340 0.007 0.000 0.268 102 Q C -1.674 174.058 176.000 -0.446 0.000 1.031 102 Q CA -0.451 55.232 55.803 -0.200 0.000 0.804 102 Q CB 1.238 29.920 28.738 -0.093 0.000 1.286 102 Q HN 0.336 nan 8.270 nan 0.000 0.448 103 F N 2.148 122.112 119.950 0.022 0.000 2.347 103 F HA 0.318 4.848 4.527 0.005 0.000 0.366 103 F C 0.875 176.686 175.800 0.017 0.000 1.107 103 F CA -0.493 57.520 58.000 0.021 0.000 1.058 103 F CB 1.958 40.962 39.000 0.007 0.000 1.236 103 F HN 0.581 nan 8.300 nan 0.000 0.456 104 S N 3.142 118.933 115.700 0.152 0.000 2.562 104 S HA 0.090 4.564 4.470 0.007 0.000 0.221 104 S C 1.338 175.934 174.600 -0.007 0.000 0.975 104 S CA 0.118 58.394 58.200 0.126 0.000 0.918 104 S CB -0.271 63.082 63.200 0.254 0.000 0.772 104 S HN 0.737 nan 8.310 nan 0.000 0.531 105 L N -2.477 118.763 121.223 0.029 0.000 5.081 105 L HA -0.271 4.073 4.340 0.007 0.000 0.423 105 L C 0.835 177.599 176.870 -0.177 0.000 1.019 105 L CA 0.540 55.326 54.840 -0.089 0.000 1.223 105 L CB -1.967 39.989 42.059 -0.172 0.000 1.940 105 L HN 0.442 nan 8.230 nan 0.000 0.675 106 W N 1.579 122.902 121.300 0.039 0.000 2.425 106 W HA -0.034 4.627 4.660 0.001 0.000 0.277 106 W C 1.635 178.169 176.519 0.024 0.000 1.231 106 W CA 1.278 58.638 57.345 0.025 0.000 1.248 106 W CB 0.138 29.609 29.460 0.018 0.000 1.117 106 W HN 0.294 nan 8.180 nan 0.000 0.568 107 K N 0.144 120.676 120.400 0.219 0.000 2.295 107 K HA 0.543 4.867 4.320 0.007 0.000 0.239 107 K C -0.180 176.473 176.600 0.089 0.000 0.991 107 K CA -1.009 55.360 56.287 0.137 0.000 0.845 107 K CB 1.102 33.679 32.500 0.129 0.000 1.197 107 K HN -0.246 nan 8.250 nan 0.000 0.441 108 R N 1.327 121.858 120.500 0.052 0.000 2.585 108 R HA 0.046 4.390 4.340 0.007 0.000 0.275 108 R C -1.909 174.407 176.300 0.027 0.000 1.018 108 R CA -1.122 54.986 56.100 0.013 0.000 1.072 108 R CB -0.060 30.234 30.300 -0.011 0.000 0.953 108 R HN 0.486 nan 8.270 nan 0.000 0.419 109 P HA 0.077 nan 4.420 nan 0.000 0.238 109 P C -0.711 176.457 177.300 -0.221 0.000 1.794 109 P CA 0.028 63.044 63.100 -0.140 0.000 1.088 109 P CB 0.358 31.829 31.700 -0.382 0.000 1.923 110 V N 3.731 123.606 119.914 -0.065 0.000 2.472 110 V HA 0.457 4.581 4.120 0.007 0.000 0.290 110 V C 0.776 176.854 176.094 -0.027 0.000 1.037 110 V CA -0.552 61.697 62.300 -0.085 0.000 0.908 110 V CB 2.021 33.809 31.823 -0.057 0.000 0.985 110 V HN 0.349 nan 8.190 nan 0.000 0.454 111 V N 1.312 121.173 119.914 -0.088 0.000 3.160 111 V HA 0.855 4.979 4.120 0.007 0.000 0.310 111 V C -0.193 175.827 176.094 -0.123 0.000 1.181 111 V CA -0.626 61.649 62.300 -0.042 0.000 1.047 111 V CB 2.087 33.921 31.823 0.018 0.000 1.068 111 V HN 0.866 nan 8.190 nan 0.000 0.441 112 T N -0.329 114.161 114.554 -0.108 0.000 2.928 112 T HA 0.921 5.275 4.350 0.007 0.000 0.284 112 T C -0.086 174.495 174.700 -0.198 0.000 1.008 112 T CA 0.082 62.070 62.100 -0.186 0.000 1.057 112 T CB 1.403 70.156 68.868 -0.192 0.000 1.018 112 T HN 2.118 nan 8.240 nan 0.000 0.493 113 A N 1.370 124.023 122.820 -0.278 0.000 2.569 113 A HA 0.744 5.068 4.320 0.007 0.000 0.290 113 A C -1.907 175.491 177.584 -0.310 0.000 1.136 113 A CA -1.118 50.813 52.037 -0.177 0.000 0.710 113 A CB 1.157 20.138 19.000 -0.032 0.000 1.303 113 A HN 0.825 nan 8.150 nan 0.000 0.413 114 Y N -0.287 120.056 120.300 0.072 0.000 2.364 114 Y HA 0.639 5.193 4.550 0.007 0.000 0.340 114 Y C -0.106 175.844 175.900 0.083 0.000 0.975 114 Y CA -0.444 57.690 58.100 0.055 0.000 1.089 114 Y CB 1.876 40.358 38.460 0.037 0.000 1.192 114 Y HN 0.444 nan 8.280 nan 0.000 0.454 115 I N 3.717 124.412 120.570 0.209 0.000 2.390 115 I HA 0.220 4.394 4.170 0.007 0.000 0.283 115 I C -0.426 175.742 176.117 0.085 0.000 1.016 115 I CA -0.653 60.730 61.300 0.137 0.000 1.151 115 I CB 1.226 39.297 38.000 0.119 0.000 1.293 115 I HN 0.678 nan 8.210 nan 0.000 0.458 116 E N 4.856 125.092 120.200 0.061 0.000 2.328 116 E HA -0.276 4.078 4.350 0.007 0.000 0.233 116 E C 1.118 177.740 176.600 0.036 0.000 1.219 116 E CA 0.998 57.413 56.400 0.026 0.000 0.717 116 E CB -1.252 28.441 29.700 -0.011 0.000 1.210 116 E HN 1.220 nan 8.360 nan 0.000 0.381 117 G N -0.202 108.641 108.800 0.071 0.000 2.199 117 G HA2 -0.358 3.606 3.960 0.007 0.000 0.254 117 G HA3 -0.358 3.606 3.960 0.007 0.000 0.254 117 G C 0.169 175.177 174.900 0.181 0.000 0.982 117 G CA 0.568 45.700 45.100 0.054 0.000 0.632 117 G HN 0.358 nan 8.290 nan 0.000 0.529 118 Q N 1.670 121.577 119.800 0.179 0.000 2.296 118 Q HA 0.408 4.753 4.340 0.007 0.000 0.257 118 Q C -2.394 173.696 176.000 0.149 0.000 0.942 118 Q CA -1.855 54.035 55.803 0.144 0.000 0.939 118 Q CB 2.020 30.792 28.738 0.057 0.000 1.198 118 Q HN 0.295 nan 8.270 nan 0.000 0.429 119 P HA 0.074 nan 4.420 nan 0.000 0.276 119 P C -0.806 176.419 177.300 -0.125 0.000 1.230 119 P CA -0.109 62.912 63.100 -0.133 0.000 0.776 119 P CB 1.004 32.641 31.700 -0.105 0.000 0.888 120 V N -0.475 119.323 119.914 -0.195 0.000 3.049 120 V HA 0.529 4.653 4.120 0.007 0.000 0.309 120 V C -0.502 175.465 176.094 -0.212 0.000 1.148 120 V CA -1.269 60.933 62.300 -0.164 0.000 0.990 120 V CB 2.070 33.811 31.823 -0.137 0.000 1.039 120 V HN 0.540 nan 8.190 nan 0.000 0.430 121 E N 1.914 122.006 120.200 -0.180 0.000 2.200 121 E HA 0.634 4.988 4.350 0.007 0.000 0.283 121 E C -0.760 175.693 176.600 -0.245 0.000 1.015 121 E CA -0.599 55.690 56.400 -0.185 0.000 0.819 121 E CB 1.748 31.372 29.700 -0.127 0.000 1.081 121 E HN 1.167 nan 8.360 nan 0.000 0.397 122 V N 2.305 122.025 119.914 -0.325 0.000 2.876 122 V HA 0.564 4.688 4.120 0.007 0.000 0.312 122 V C -1.185 174.713 176.094 -0.327 0.000 1.085 122 V CA -1.223 60.813 62.300 -0.440 0.000 0.945 122 V CB 1.603 32.841 31.823 -0.975 0.000 1.017 122 V HN 0.620 nan 8.190 nan 0.000 0.428 123 L N 4.455 125.525 121.223 -0.255 0.000 2.272 123 L HA 0.589 4.933 4.340 0.007 0.000 0.289 123 L C -0.363 176.410 176.870 -0.161 0.000 1.032 123 L CA -0.366 54.365 54.840 -0.182 0.000 0.810 123 L CB 1.014 43.001 42.059 -0.120 0.000 1.205 123 L HN 0.746 nan 8.230 nan 0.000 0.422 124 L N 5.111 126.215 121.223 -0.197 0.000 2.385 124 L HA 0.272 4.616 4.340 0.007 0.000 0.281 124 L C -0.383 176.418 176.870 -0.115 0.000 1.106 124 L CA 0.026 54.773 54.840 -0.155 0.000 0.856 124 L CB 0.252 42.121 42.059 -0.317 0.000 1.186 124 L HN 0.589 nan 8.230 nan 0.000 0.453 125 D N 2.001 122.373 120.400 -0.046 0.000 2.446 125 D HA 0.105 4.749 4.640 0.007 0.000 0.251 125 D C 1.146 177.430 176.300 -0.026 0.000 1.137 125 D CA -0.384 53.592 54.000 -0.040 0.000 0.890 125 D CB 1.443 42.230 40.800 -0.021 0.000 1.071 125 D HN 0.571 nan 8.370 nan 0.000 0.528 126 T N -0.332 114.200 114.554 -0.037 0.000 3.072 126 T HA 0.033 4.387 4.350 0.007 0.000 0.266 126 T C 1.691 176.377 174.700 -0.023 0.000 1.127 126 T CA 0.627 62.711 62.100 -0.027 0.000 1.107 126 T CB 0.080 68.931 68.868 -0.029 0.000 0.910 126 T HN 0.290 nan 8.240 nan 0.000 0.513 127 G N 0.610 109.394 108.800 -0.027 0.000 2.920 127 G HA2 0.498 4.462 3.960 0.007 0.000 0.208 127 G HA3 0.498 4.462 3.960 0.007 0.000 0.208 127 G C 0.389 175.277 174.900 -0.020 0.000 1.159 127 G CA 0.029 45.114 45.100 -0.025 0.000 0.784 127 G HN 0.823 nan 8.290 nan 0.000 0.535 128 A N 0.201 123.013 122.820 -0.013 0.000 2.318 128 A HA 0.567 4.891 4.320 0.007 0.000 0.324 128 A C 0.521 178.104 177.584 -0.002 0.000 1.170 128 A CA -0.536 51.497 52.037 -0.006 0.000 0.810 128 A CB 1.109 20.111 19.000 0.004 0.000 1.198 128 A HN 0.028 nan 8.150 nan 0.000 0.484 129 D N 0.760 121.158 120.400 -0.002 0.000 2.194 129 D HA -0.011 4.633 4.640 0.007 0.000 0.204 129 D C -0.014 176.286 176.300 0.001 0.000 0.964 129 D CA 1.411 55.410 54.000 -0.001 0.000 0.846 129 D CB 0.286 41.087 40.800 0.002 0.000 0.962 129 D HN 0.626 nan 8.370 nan 0.000 0.490 130 D N -0.437 119.968 120.400 0.007 0.000 2.414 130 D HA 0.337 4.981 4.640 0.007 0.000 0.241 130 D C -0.587 175.727 176.300 0.024 0.000 1.008 130 D CA -0.451 53.556 54.000 0.010 0.000 1.001 130 D CB 1.881 42.692 40.800 0.018 0.000 1.277 130 D HN -0.279 nan 8.370 nan 0.000 0.538 131 S N 0.590 116.306 115.700 0.027 0.000 2.456 131 S HA 0.474 4.948 4.470 0.007 0.000 0.316 131 S C -0.230 174.429 174.600 0.097 0.000 1.089 131 S CA -0.722 57.524 58.200 0.078 0.000 1.101 131 S CB 0.630 63.830 63.200 -0.001 0.000 0.995 131 S HN 0.226 nan 8.310 nan 0.000 0.468 132 I N 3.601 124.238 120.570 0.111 0.000 2.436 132 I HA 0.525 4.699 4.170 0.007 0.000 0.289 132 I C -0.594 175.572 176.117 0.083 0.000 1.010 132 I CA -0.780 60.569 61.300 0.080 0.000 1.098 132 I CB 1.261 39.288 38.000 0.045 0.000 1.266 132 I HN 0.258 nan 8.210 nan 0.000 0.434 133 V N 4.528 124.488 119.914 0.076 0.000 2.709 133 V HA 0.782 4.906 4.120 0.007 0.000 0.308 133 V C 0.249 176.358 176.094 0.026 0.000 1.062 133 V CA -0.702 61.629 62.300 0.051 0.000 0.901 133 V CB 1.950 33.820 31.823 0.079 0.000 1.003 133 V HN 0.889 nan 8.190 nan 0.000 0.425 134 A N 2.579 125.401 122.820 0.004 0.000 2.295 134 A HA 0.801 5.125 4.320 0.007 0.000 0.318 134 A C 1.290 178.869 177.584 -0.009 0.000 1.134 134 A CA 0.323 52.359 52.037 -0.003 0.000 0.827 134 A CB 0.871 19.866 19.000 -0.009 0.000 1.136 134 A HN 2.190 nan 8.150 nan 0.000 0.493 135 G N 0.083 108.878 108.800 -0.009 0.000 2.304 135 G HA2 -0.268 3.696 3.960 0.007 0.000 0.252 135 G HA3 -0.268 3.696 3.960 0.007 0.000 0.252 135 G C 0.551 175.443 174.900 -0.013 0.000 1.014 135 G CA 0.629 45.723 45.100 -0.011 0.000 0.619 135 G HN 1.878 nan 8.290 nan 0.000 0.525 136 I N -1.118 119.441 120.570 -0.018 0.000 2.882 136 I HA 0.686 4.860 4.170 0.007 0.000 0.286 136 I C -0.053 176.037 176.117 -0.045 0.000 1.139 136 I CA -0.403 60.880 61.300 -0.029 0.000 1.379 136 I CB 0.693 38.674 38.000 -0.033 0.000 1.410 136 I HN 0.145 nan 8.210 nan 0.000 0.594 137 E N 4.559 124.726 120.200 -0.056 0.000 2.186 137 E HA 0.372 4.726 4.350 0.007 0.000 0.255 137 E C -0.261 176.271 176.600 -0.114 0.000 0.881 137 E CA -0.297 56.071 56.400 -0.053 0.000 0.752 137 E CB 1.819 31.510 29.700 -0.014 0.000 1.176 137 E HN 0.628 nan 8.360 nan 0.000 0.421 138 L N 2.156 123.236 121.223 -0.238 0.000 2.693 138 L HA 0.360 4.704 4.340 0.007 0.000 0.235 138 L C 0.902 177.664 176.870 -0.180 0.000 1.127 138 L CA -0.008 54.571 54.840 -0.435 0.000 0.914 138 L CB 0.193 41.574 42.059 -1.130 0.000 1.193 138 L HN 0.761 nan 8.230 nan 0.000 0.502 139 G N 0.663 109.510 108.800 0.078 0.000 2.526 139 G HA2 -0.246 3.718 3.960 0.007 0.000 0.250 139 G HA3 -0.246 3.718 3.960 0.007 0.000 0.250 139 G C -0.220 174.952 174.900 0.453 0.000 1.289 139 G CA -0.114 45.118 45.100 0.219 0.000 0.947 139 G HN 0.245 nan 8.290 nan 0.000 0.517 140 N N 0.590 119.482 118.700 0.321 0.000 2.280 140 N HA 0.087 4.831 4.740 0.007 0.000 0.192 140 N C -0.029 175.515 175.510 0.056 0.000 1.109 140 N CA -0.284 52.924 53.050 0.263 0.000 0.855 140 N CB 0.087 38.641 38.487 0.112 0.000 0.974 140 N HN 0.312 nan 8.380 nan 0.000 0.482 141 N N 1.611 120.434 118.700 0.205 0.000 3.083 141 N HA 0.074 4.819 4.740 0.007 0.000 0.260 141 N C -1.247 174.276 175.510 0.022 0.000 1.163 141 N CA 0.106 53.191 53.050 0.059 0.000 1.060 141 N CB -0.035 38.519 38.487 0.113 0.000 1.345 141 N HN 0.341 nan 8.380 nan 0.000 0.515 142 Y N -1.991 118.185 120.300 -0.207 0.000 2.644 142 Y HA 0.694 5.248 4.550 0.007 0.000 0.338 142 Y C -0.439 175.318 175.900 -0.238 0.000 1.119 142 Y CA -1.427 56.405 58.100 -0.447 0.000 1.060 142 Y CB 0.967 38.899 38.460 -0.880 0.000 1.294 142 Y HN -0.023 nan 8.280 nan 0.000 0.472 143 S N 2.709 118.404 115.700 -0.007 0.000 2.513 143 S HA 0.659 5.133 4.470 0.007 0.000 0.299 143 S C -2.995 171.671 174.600 0.110 0.000 1.087 143 S CA -1.966 56.242 58.200 0.013 0.000 1.012 143 S CB 1.326 64.511 63.200 -0.025 0.000 1.044 143 S HN 0.584 nan 8.310 nan 0.000 0.485 144 P HA 0.319 nan 4.420 nan 0.000 0.271 144 P C -1.151 176.169 177.300 0.034 0.000 1.216 144 P CA -0.336 62.814 63.100 0.084 0.000 0.776 144 P CB 0.483 32.230 31.700 0.079 0.000 0.881 145 K N 2.634 123.048 120.400 0.023 0.000 2.435 145 K HA 0.577 4.901 4.320 0.007 0.000 0.251 145 K C -0.250 176.372 176.600 0.036 0.000 0.954 145 K CA -0.915 55.386 56.287 0.024 0.000 0.820 145 K CB 2.242 34.755 32.500 0.021 0.000 1.292 145 K HN 0.443 nan 8.250 nan 0.000 0.436 146 I N 1.493 122.093 120.570 0.050 0.000 2.378 146 I HA 0.329 4.503 4.170 0.007 0.000 0.291 146 I C -0.545 175.662 176.117 0.149 0.000 0.992 146 I CA -1.087 60.267 61.300 0.089 0.000 1.154 146 I CB 1.840 39.866 38.000 0.044 0.000 1.315 146 I HN -0.007 nan 8.210 nan 0.000 0.448 147 V N 4.780 124.805 119.914 0.185 0.000 2.487 147 V HA 0.579 4.703 4.120 0.007 0.000 0.298 147 V C 0.353 176.519 176.094 0.119 0.000 1.028 147 V CA -0.569 61.815 62.300 0.139 0.000 0.860 147 V CB 1.893 33.753 31.823 0.061 0.000 0.991 147 V HN 0.879 nan 8.190 nan 0.000 0.427 148 G N 2.816 111.599 108.800 -0.029 0.000 2.377 148 G HA2 0.612 4.576 3.960 0.007 0.000 0.316 148 G HA3 0.612 4.576 3.960 0.007 0.000 0.316 148 G C 0.145 174.840 174.900 -0.341 0.000 1.115 148 G CA 0.165 44.942 45.100 -0.537 0.000 0.952 148 G HN 0.994 nan 8.290 nan 0.000 0.441 149 G N 1.177 109.787 108.800 -0.316 0.000 2.828 149 G HA2 0.392 4.356 3.960 0.007 0.000 0.244 149 G HA3 0.392 4.356 3.960 0.007 0.000 0.244 149 G C 1.051 175.836 174.900 -0.192 0.000 1.365 149 G CA -0.737 44.249 45.100 -0.190 0.000 1.041 149 G HN 0.553 nan 8.290 nan 0.000 0.560 150 I N -0.205 120.291 120.570 -0.124 0.000 2.361 150 I HA -0.045 4.129 4.170 0.007 0.000 0.251 150 I C 2.221 178.276 176.117 -0.104 0.000 1.133 150 I CA 1.798 63.038 61.300 -0.101 0.000 1.413 150 I CB 0.079 38.038 38.000 -0.068 0.000 1.073 150 I HN 0.475 nan 8.210 nan 0.000 0.424 151 G N -0.383 108.352 108.800 -0.108 0.000 3.020 151 G HA2 0.491 4.455 3.960 0.007 0.000 0.217 151 G HA3 0.491 4.455 3.960 0.007 0.000 0.217 151 G C 0.504 175.344 174.900 -0.099 0.000 1.144 151 G CA 0.491 45.541 45.100 -0.084 0.000 0.760 151 G HN 0.672 nan 8.290 nan 0.000 0.548 152 G N -1.025 107.656 108.800 -0.199 0.000 2.346 152 G HA2 0.253 4.217 3.960 0.007 0.000 0.294 152 G HA3 0.253 4.217 3.960 0.007 0.000 0.294 152 G C -1.437 173.254 174.900 -0.348 0.000 1.294 152 G CA -1.169 43.803 45.100 -0.214 0.000 0.962 152 G HN 0.124 nan 8.290 nan 0.000 0.508 153 F N 0.626 120.574 119.950 -0.002 0.000 2.450 153 F HA 0.790 5.321 4.527 0.008 0.000 0.332 153 F C 1.049 176.847 175.800 -0.003 0.000 1.093 153 F CA -0.510 57.489 58.000 -0.002 0.000 1.003 153 F CB 1.836 40.834 39.000 -0.002 0.000 1.151 153 F HN 0.611 nan 8.300 nan 0.000 0.474 154 I N -0.598 120.075 120.570 0.171 0.000 2.892 154 I HA 0.618 4.792 4.170 0.007 0.000 0.306 154 I C -1.004 175.172 176.117 0.098 0.000 1.078 154 I CA -1.129 60.233 61.300 0.102 0.000 1.032 154 I CB 1.958 39.986 38.000 0.047 0.000 1.229 154 I HN 0.303 nan 8.210 nan 0.000 0.435 155 N N 2.283 121.018 118.700 0.059 0.000 2.518 155 N HA 0.516 5.260 4.740 0.007 0.000 0.283 155 N C -0.461 175.058 175.510 0.015 0.000 1.119 155 N CA -0.111 52.961 53.050 0.037 0.000 0.983 155 N CB 1.707 40.208 38.487 0.023 0.000 1.139 155 N HN 0.879 nan 8.380 nan 0.000 0.465 156 T N -2.162 112.395 114.554 0.004 0.000 2.901 156 T HA 0.521 4.875 4.350 0.007 0.000 0.293 156 T C -0.552 174.104 174.700 -0.073 0.000 1.084 156 T CA -0.990 61.098 62.100 -0.021 0.000 1.008 156 T CB 1.723 70.595 68.868 0.007 0.000 1.170 156 T HN 0.198 nan 8.240 nan 0.000 0.509 157 K N 1.390 121.703 120.400 -0.145 0.000 2.293 157 K HA 0.352 4.676 4.320 0.007 0.000 0.267 157 K C -0.410 176.048 176.600 -0.235 0.000 1.010 157 K CA -0.535 55.548 56.287 -0.339 0.000 0.875 157 K CB 1.590 33.661 32.500 -0.715 0.000 1.106 157 K HN 0.670 nan 8.250 nan 0.000 0.450 158 E N 3.743 123.828 120.200 -0.192 0.000 2.167 158 E HA 0.140 4.494 4.350 0.007 0.000 0.284 158 E C -1.301 175.170 176.600 -0.214 0.000 1.016 158 E CA -0.581 55.758 56.400 -0.101 0.000 0.817 158 E CB 0.606 30.290 29.700 -0.027 0.000 1.080 158 E HN 0.390 nan 8.360 nan 0.000 0.397 159 Y N 3.180 123.521 120.300 0.068 0.000 2.335 159 Y HA 0.331 4.885 4.550 0.007 0.000 0.338 159 Y C 0.201 176.122 175.900 0.035 0.000 0.977 159 Y CA -0.840 57.300 58.100 0.067 0.000 1.114 159 Y CB 1.534 40.031 38.460 0.061 0.000 1.182 159 Y HN 0.279 nan 8.280 nan 0.000 0.463 160 K N 1.272 121.767 120.400 0.159 0.000 2.098 160 K HA 0.250 4.574 4.320 0.007 0.000 0.258 160 K C 0.080 176.730 176.600 0.083 0.000 0.973 160 K CA -0.923 55.418 56.287 0.091 0.000 0.898 160 K CB 0.813 33.345 32.500 0.053 0.000 1.057 160 K HN 0.715 nan 8.250 nan 0.000 0.447 161 N N 0.154 118.882 118.700 0.047 0.000 2.740 161 N HA -0.165 4.579 4.740 0.007 0.000 0.248 161 N C -1.377 174.153 175.510 0.033 0.000 1.062 161 N CA 0.275 53.344 53.050 0.031 0.000 0.704 161 N CB -1.004 37.502 38.487 0.031 0.000 0.968 161 N HN 0.276 nan 8.380 nan 0.000 0.547 162 V N 0.649 120.582 119.914 0.031 0.000 2.498 162 V HA 0.179 4.303 4.120 0.007 0.000 0.279 162 V C 1.004 177.101 176.094 0.004 0.000 1.048 162 V CA -0.446 61.865 62.300 0.020 0.000 0.967 162 V CB 1.418 33.253 31.823 0.019 0.000 0.988 162 V HN 0.241 nan 8.190 nan 0.000 0.473 163 E N 3.514 123.720 120.200 0.010 0.000 2.324 163 E HA 0.365 4.719 4.350 0.007 0.000 0.271 163 E C -0.525 176.095 176.600 0.033 0.000 1.028 163 E CA -0.162 56.248 56.400 0.016 0.000 0.890 163 E CB 1.200 30.910 29.700 0.016 0.000 1.004 163 E HN 0.610 nan 8.360 nan 0.000 0.431 164 I N 0.986 121.576 120.570 0.033 0.000 2.533 164 I HA 0.311 4.485 4.170 0.007 0.000 0.290 164 I C -1.090 175.089 176.117 0.102 0.000 1.056 164 I CA -0.369 60.973 61.300 0.070 0.000 1.057 164 I CB 1.798 39.787 38.000 -0.019 0.000 1.240 164 I HN 0.292 nan 8.210 nan 0.000 0.423 165 E N 6.098 126.405 120.200 0.179 0.000 2.155 165 E HA 0.686 5.040 4.350 0.007 0.000 0.264 165 E C -1.458 175.276 176.600 0.224 0.000 0.886 165 E CA -0.825 55.692 56.400 0.195 0.000 0.752 165 E CB 2.622 32.462 29.700 0.234 0.000 1.133 165 E HN 0.548 nan 8.360 nan 0.000 0.414 166 V N 4.918 124.940 119.914 0.181 0.000 3.000 166 V HA 0.180 4.304 4.120 0.007 0.000 0.300 166 V C -0.555 175.626 176.094 0.144 0.000 1.251 166 V CA -0.584 61.823 62.300 0.178 0.000 0.972 166 V CB 1.440 33.432 31.823 0.281 0.000 1.065 166 V HN 0.874 nan 8.190 nan 0.000 0.431 167 L N 6.307 127.609 121.223 0.133 0.000 3.678 167 L HA -0.204 4.140 4.340 0.007 0.000 0.425 167 L C 0.915 177.845 176.870 0.100 0.000 1.240 167 L CA 0.893 55.810 54.840 0.128 0.000 0.876 167 L CB -1.272 40.881 42.059 0.157 0.000 1.766 167 L HN 1.018 nan 8.230 nan 0.000 0.917 168 N N -1.522 117.235 118.700 0.095 0.000 2.800 168 N HA -0.163 4.581 4.740 0.007 0.000 0.250 168 N C 0.093 175.644 175.510 0.069 0.000 1.078 168 N CA 1.794 54.891 53.050 0.077 0.000 0.804 168 N CB -0.459 38.064 38.487 0.060 0.000 1.135 168 N HN 0.662 nan 8.380 nan 0.000 0.565 169 K N 0.620 121.067 120.400 0.077 0.000 2.281 169 K HA 0.512 4.836 4.320 0.007 0.000 0.242 169 K C 0.012 176.651 176.600 0.064 0.000 0.971 169 K CA -0.664 55.660 56.287 0.062 0.000 0.834 169 K CB 2.465 34.999 32.500 0.056 0.000 1.181 169 K HN -0.069 nan 8.250 nan 0.000 0.435 170 K N 1.811 122.238 120.400 0.045 0.000 2.413 170 K HA 0.357 4.681 4.320 0.007 0.000 0.257 170 K C -0.903 175.710 176.600 0.021 0.000 0.946 170 K CA -0.626 55.684 56.287 0.039 0.000 0.823 170 K CB 1.425 33.944 32.500 0.031 0.000 1.109 170 K HN 0.547 nan 8.250 nan 0.000 0.427 171 V N 0.355 120.276 119.914 0.011 0.000 3.141 171 V HA 0.663 4.787 4.120 0.007 0.000 0.312 171 V C -0.992 175.092 176.094 -0.016 0.000 1.157 171 V CA -1.232 61.063 62.300 -0.009 0.000 1.041 171 V CB 1.945 33.752 31.823 -0.027 0.000 1.071 171 V HN 0.732 nan 8.190 nan 0.000 0.441 172 R N 0.884 121.372 120.500 -0.020 0.000 2.387 172 R HA 0.893 5.237 4.340 0.007 0.000 0.314 172 R C -0.491 175.789 176.300 -0.034 0.000 0.958 172 R CA 0.028 56.117 56.100 -0.019 0.000 0.846 172 R CB 1.806 32.103 30.300 -0.005 0.000 1.147 172 R HN 1.265 nan 8.270 nan 0.000 0.447 173 A N 1.509 124.302 122.820 -0.044 0.000 2.602 173 A HA 0.521 4.845 4.320 0.007 0.000 0.290 173 A C -0.947 176.617 177.584 -0.034 0.000 1.114 173 A CA -0.701 51.300 52.037 -0.059 0.000 0.683 173 A CB 1.777 20.703 19.000 -0.123 0.000 1.281 173 A HN 0.494 nan 8.150 nan 0.000 0.416 174 T N 1.863 116.401 114.554 -0.027 0.000 2.794 174 T HA 0.500 4.854 4.350 0.007 0.000 0.296 174 T C -0.191 174.514 174.700 0.008 0.000 0.949 174 T CA 0.237 62.345 62.100 0.012 0.000 1.101 174 T CB -0.030 68.846 68.868 0.013 0.000 0.905 174 T HN 0.359 nan 8.240 nan 0.000 0.516 175 I N 4.238 124.851 120.570 0.072 0.000 2.433 175 I HA 0.363 4.537 4.170 0.007 0.000 0.292 175 I C -0.071 176.147 176.117 0.169 0.000 1.001 175 I CA -0.948 60.408 61.300 0.093 0.000 1.119 175 I CB 1.847 39.899 38.000 0.086 0.000 1.289 175 I HN 0.465 nan 8.210 nan 0.000 0.438 176 M N 5.458 125.132 119.600 0.124 0.000 2.157 176 M HA 0.311 4.795 4.480 0.007 0.000 0.354 176 M C 0.256 176.631 176.300 0.124 0.000 1.170 176 M CA -0.499 54.870 55.300 0.116 0.000 1.060 176 M CB 0.920 33.558 32.600 0.063 0.000 1.615 176 M HN 0.579 nan 8.290 nan 0.000 0.460 177 T N 0.297 114.937 114.554 0.144 0.000 2.829 177 T HA 0.917 5.271 4.350 0.007 0.000 0.282 177 T C 0.223 174.942 174.700 0.032 0.000 0.990 177 T CA -0.401 61.754 62.100 0.091 0.000 1.028 177 T CB 2.070 71.005 68.868 0.112 0.000 0.951 177 T HN 0.956 nan 8.240 nan 0.000 0.460 178 G N 1.147 109.958 108.800 0.018 0.000 2.321 178 G HA2 0.360 4.325 3.960 0.007 0.000 0.296 178 G HA3 0.360 4.325 3.960 0.007 0.000 0.296 178 G C -1.765 173.137 174.900 0.003 0.000 1.287 178 G CA -0.832 44.269 45.100 0.002 0.000 0.846 178 G HN 0.690 nan 8.290 nan 0.000 0.508 179 D N 0.735 121.135 120.400 0.001 0.000 2.508 179 D HA 0.474 5.118 4.640 0.007 0.000 0.224 179 D C 0.250 176.548 176.300 -0.004 0.000 1.171 179 D CA 0.285 54.284 54.000 -0.001 0.000 1.006 179 D CB 0.294 41.094 40.800 -0.000 0.000 1.073 179 D HN 0.432 nan 8.370 nan 0.000 0.513 180 T N 2.222 116.773 114.554 -0.006 0.000 2.859 180 T HA 0.430 4.784 4.350 0.007 0.000 0.281 180 T C -1.556 173.134 174.700 -0.017 0.000 1.005 180 T CA -1.861 60.232 62.100 -0.011 0.000 1.025 180 T CB 1.562 70.425 68.868 -0.008 0.000 0.977 180 T HN 0.125 nan 8.240 nan 0.000 0.458 181 P HA 0.273 nan 4.420 nan 0.000 0.231 181 P C -0.126 177.156 177.300 -0.030 0.000 1.168 181 P CA 0.511 63.597 63.100 -0.023 0.000 0.779 181 P CB 0.317 32.003 31.700 -0.023 0.000 0.844 182 I N 0.235 120.785 120.570 -0.034 0.000 2.569 182 I HA 0.232 4.406 4.170 0.007 0.000 0.290 182 I C -0.475 175.612 176.117 -0.049 0.000 1.088 182 I CA -1.050 60.222 61.300 -0.047 0.000 1.047 182 I CB 2.008 39.978 38.000 -0.049 0.000 1.237 182 I HN -0.288 nan 8.210 nan 0.000 0.421 183 N N 7.217 125.875 118.700 -0.069 0.000 2.497 183 N HA 0.387 5.131 4.740 0.007 0.000 0.268 183 N C -0.645 174.810 175.510 -0.092 0.000 1.171 183 N CA 0.070 53.077 53.050 -0.073 0.000 0.948 183 N CB 1.055 39.474 38.487 -0.114 0.000 1.069 183 N HN 0.524 nan 8.380 nan 0.000 0.460 184 I N -1.622 118.940 120.570 -0.012 0.000 2.498 184 I HA 0.496 4.670 4.170 0.007 0.000 0.290 184 I C -0.970 175.285 176.117 0.230 0.000 1.032 184 I CA -0.896 60.419 61.300 0.026 0.000 1.073 184 I CB 1.399 39.411 38.000 0.021 0.000 1.251 184 I HN 0.201 nan 8.210 nan 0.000 0.426 185 F N 4.688 124.606 119.950 -0.054 0.000 2.334 185 F HA 0.537 5.068 4.527 0.006 0.000 0.367 185 F C 1.193 176.962 175.800 -0.050 0.000 1.115 185 F CA -0.790 57.181 58.000 -0.047 0.000 1.116 185 F CB 1.830 40.797 39.000 -0.055 0.000 1.230 185 F HN 0.786 nan 8.300 nan 0.000 0.484 186 G N 2.976 111.842 108.800 0.111 0.000 2.531 186 G HA2 0.225 4.189 3.960 0.007 0.000 0.281 186 G HA3 0.225 4.189 3.960 0.007 0.000 0.281 186 G C 0.767 175.668 174.900 0.003 0.000 1.382 186 G CA -0.624 44.499 45.100 0.037 0.000 1.045 186 G HN 0.641 nan 8.290 nan 0.000 0.533 187 R N 0.236 120.732 120.500 -0.006 0.000 2.189 187 R HA -0.098 4.246 4.340 0.007 0.000 0.223 187 R C 2.401 178.686 176.300 -0.026 0.000 1.092 187 R CA 1.149 57.241 56.100 -0.013 0.000 0.989 187 R CB -0.155 30.139 30.300 -0.010 0.000 0.876 187 R HN 0.686 nan 8.270 nan 0.000 0.457 188 N N 1.400 120.079 118.700 -0.034 0.000 2.149 188 N HA -0.205 4.539 4.740 0.007 0.000 0.188 188 N C 1.606 177.070 175.510 -0.077 0.000 1.019 188 N CA 1.568 54.590 53.050 -0.048 0.000 0.857 188 N CB -0.253 38.207 38.487 -0.046 0.000 0.997 188 N HN 0.281 nan 8.380 nan 0.000 0.426 189 I N 0.550 121.050 120.570 -0.117 0.000 2.480 189 I HA -0.052 4.122 4.170 0.007 0.000 0.251 189 I C 2.328 178.396 176.117 -0.083 0.000 1.124 189 I CA 0.255 61.454 61.300 -0.169 0.000 1.444 189 I CB -0.062 37.701 38.000 -0.396 0.000 1.098 189 I HN 0.001 nan 8.210 nan 0.000 0.428 190 L N 0.535 121.735 121.223 -0.039 0.000 2.046 190 L HA -0.205 4.139 4.340 0.007 0.000 0.208 190 L C 2.828 179.694 176.870 -0.006 0.000 1.077 190 L CA 2.034 56.870 54.840 -0.007 0.000 0.747 190 L CB -1.311 40.747 42.059 -0.001 0.000 0.896 190 L HN 0.423 nan 8.230 nan 0.000 0.432 191 T N -2.419 112.126 114.554 -0.014 0.000 2.821 191 T HA -0.088 4.266 4.350 0.007 0.000 0.267 191 T C 1.978 176.671 174.700 -0.012 0.000 1.046 191 T CA 0.884 62.979 62.100 -0.010 0.000 1.139 191 T CB -0.341 68.520 68.868 -0.011 0.000 0.871 191 T HN 0.307 nan 8.240 nan 0.000 0.454 192 A N 1.535 124.340 122.820 -0.025 0.000 1.972 192 A HA 0.210 4.534 4.320 0.007 0.000 0.219 192 A C 2.340 179.919 177.584 -0.010 0.000 1.169 192 A CA 1.122 53.145 52.037 -0.024 0.000 0.635 192 A CB -0.812 18.162 19.000 -0.044 0.000 0.810 192 A HN 0.568 nan 8.150 nan 0.000 0.446 193 L N -1.345 119.876 121.223 -0.004 0.000 2.492 193 L HA 0.162 4.506 4.340 0.007 0.000 0.223 193 L C 1.577 178.463 176.870 0.026 0.000 1.132 193 L CA 0.518 55.369 54.840 0.019 0.000 0.850 193 L CB -0.282 41.797 42.059 0.034 0.000 0.966 193 L HN 0.573 nan 8.230 nan 0.000 0.454 194 G N 0.551 109.362 108.800 0.019 0.000 2.212 194 G HA2 -0.275 3.689 3.960 0.007 0.000 0.255 194 G HA3 -0.275 3.689 3.960 0.007 0.000 0.255 194 G C 0.131 175.050 174.900 0.031 0.000 1.062 194 G CA -0.025 45.088 45.100 0.022 0.000 0.815 194 G HN 0.205 nan 8.290 nan 0.000 0.497 195 M N 0.330 119.949 119.600 0.032 0.000 2.368 195 M HA 0.625 5.109 4.480 0.007 0.000 0.311 195 M C 0.751 177.069 176.300 0.030 0.000 1.168 195 M CA 0.042 55.367 55.300 0.043 0.000 1.044 195 M CB 1.768 34.396 32.600 0.047 0.000 1.506 195 M HN 0.720 nan 8.290 nan 0.000 0.475 196 S N 0.902 116.623 115.700 0.036 0.000 2.579 196 S HA 0.708 5.182 4.470 0.007 0.000 0.272 196 S C -1.492 173.125 174.600 0.028 0.000 1.141 196 S CA -1.043 57.173 58.200 0.026 0.000 0.843 196 S CB 1.666 64.880 63.200 0.023 0.000 1.122 196 S HN 0.533 nan 8.310 nan 0.000 0.468 197 L N 2.129 123.361 121.223 0.015 0.000 2.295 197 L HA 0.673 5.017 4.340 0.007 0.000 0.285 197 L C -1.052 175.824 176.870 0.009 0.000 1.035 197 L CA -0.107 54.739 54.840 0.010 0.000 0.806 197 L CB 0.787 42.844 42.059 -0.003 0.000 1.214 197 L HN 0.920 nan 8.230 nan 0.000 0.426 198 N N 4.286 122.993 118.700 0.011 0.000 2.225 198 N HA 0.737 5.481 4.740 0.007 0.000 0.298 198 N C -1.416 174.097 175.510 0.006 0.000 1.076 198 N CA -0.655 52.401 53.050 0.011 0.000 0.792 198 N CB 2.341 40.839 38.487 0.019 0.000 1.498 198 N HN 0.483 nan 8.380 nan 0.000 0.474 199 L N 0.000 121.226 121.223 0.005 0.000 2.949 199 L HA 0.000 4.344 4.340 0.007 0.000 0.249 199 L CA 0.000 54.842 54.840 0.004 0.000 0.813 199 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502