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 1z1r_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 101 P CA 0.000 63.112 63.100 0.021 0.000 0.800 101 P CB 0.000 31.715 31.700 0.024 0.000 0.726 102 Q N 0.993 120.802 119.800 0.015 0.000 2.333 102 Q HA 0.658 4.997 4.340 -0.002 0.000 0.268 102 Q C -1.281 174.729 176.000 0.017 0.000 1.007 102 Q CA -0.563 55.247 55.803 0.012 0.000 0.810 102 Q CB 0.968 29.717 28.738 0.018 0.000 1.264 102 Q HN 0.390 nan 8.270 nan 0.000 0.452 103 I N 4.104 124.677 120.570 0.007 0.000 2.339 103 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 103 I C 0.531 176.646 176.117 -0.003 0.000 0.994 103 I CA -0.733 60.573 61.300 0.010 0.000 1.191 103 I CB 1.692 39.693 38.000 0.001 0.000 1.343 103 I HN 0.693 nan 8.210 nan 0.000 0.458 104 T N 3.695 118.258 114.554 0.016 0.000 2.849 104 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 104 T C 0.477 175.126 174.700 -0.085 0.000 1.004 104 T CA -0.639 61.435 62.100 -0.044 0.000 1.021 104 T CB 1.414 70.309 68.868 0.045 0.000 1.013 104 T HN 0.479 nan 8.240 nan 0.000 0.527 105 L N 0.243 121.315 121.223 -0.251 0.000 2.872 105 L HA 0.317 4.656 4.340 -0.002 0.000 0.245 105 L C 1.156 177.937 176.870 -0.149 0.000 1.211 105 L CA -0.585 54.143 54.840 -0.188 0.000 1.013 105 L CB -0.391 41.547 42.059 -0.203 0.000 1.326 105 L HN 0.774 nan 8.230 nan 0.000 0.525 106 W N 1.063 122.357 121.300 -0.010 0.000 2.374 106 W HA -0.084 4.573 4.660 -0.004 0.000 0.288 106 W C 1.109 177.621 176.519 -0.011 0.000 1.218 106 W CA 0.421 57.760 57.345 -0.010 0.000 1.245 106 W CB 0.082 29.538 29.460 -0.007 0.000 1.126 106 W HN 0.026 nan 8.180 nan 0.000 0.545 107 K N -0.306 120.223 120.400 0.215 0.000 2.306 107 K HA 0.408 4.727 4.320 -0.002 0.000 0.236 107 K C -0.150 176.486 176.600 0.059 0.000 1.013 107 K CA -1.092 55.266 56.287 0.117 0.000 0.857 107 K CB 1.355 33.916 32.500 0.102 0.000 1.214 107 K HN -0.333 nan 8.250 nan 0.000 0.449 108 R N 2.171 122.693 120.500 0.037 0.000 2.570 108 R HA 0.036 4.375 4.340 -0.002 0.000 0.277 108 R C -1.960 174.348 176.300 0.014 0.000 1.039 108 R CA -1.066 55.043 56.100 0.015 0.000 1.065 108 R CB -0.066 30.239 30.300 0.009 0.000 0.964 108 R HN 0.345 nan 8.270 nan 0.000 0.428 109 P HA 0.052 nan 4.420 nan 0.000 0.237 109 P C -0.775 176.525 177.300 0.000 0.000 1.788 109 P CA 0.250 63.351 63.100 0.001 0.000 1.061 109 P CB 0.105 31.798 31.700 -0.012 0.000 1.967 110 L N 3.258 124.485 121.223 0.006 0.000 2.292 110 L HA 0.498 4.837 4.340 -0.002 0.000 0.284 110 L C 0.881 177.754 176.870 0.006 0.000 1.065 110 L CA -0.802 54.041 54.840 0.004 0.000 0.806 110 L CB 1.654 43.717 42.059 0.006 0.000 1.175 110 L HN 0.123 nan 8.230 nan 0.000 0.431 111 V N -0.636 119.280 119.914 0.004 0.000 3.160 111 V HA 0.611 4.730 4.120 -0.002 0.000 0.310 111 V C -0.142 175.956 176.094 0.008 0.000 1.181 111 V CA -0.666 61.639 62.300 0.008 0.000 1.047 111 V CB 1.981 33.807 31.823 0.006 0.000 1.068 111 V HN 0.611 nan 8.190 nan 0.000 0.441 112 T N 3.671 118.232 114.554 0.012 0.000 2.817 112 T HA 0.698 5.047 4.350 -0.002 0.000 0.293 112 T C -0.032 174.676 174.700 0.013 0.000 0.964 112 T CA 0.135 62.241 62.100 0.011 0.000 1.085 112 T CB 0.397 69.272 68.868 0.012 0.000 0.921 112 T HN 0.916 nan 8.240 nan 0.000 0.502 113 I N 0.197 120.771 120.570 0.007 0.000 3.002 113 I HA 0.783 4.952 4.170 -0.002 0.000 0.310 113 I C -0.491 175.627 176.117 0.003 0.000 1.087 113 I CA -1.531 59.774 61.300 0.008 0.000 1.017 113 I CB 2.303 40.306 38.000 0.003 0.000 1.226 113 I HN 0.380 nan 8.210 nan 0.000 0.443 114 R N 3.940 124.442 120.500 0.003 0.000 2.476 114 R HA 0.762 5.101 4.340 -0.002 0.000 0.305 114 R C -1.897 174.397 176.300 -0.009 0.000 0.965 114 R CA -0.619 55.479 56.100 -0.003 0.000 0.867 114 R CB 1.823 32.123 30.300 0.000 0.000 1.176 114 R HN 0.911 nan 8.270 nan 0.000 0.447 115 I N 2.836 123.395 120.570 -0.019 0.000 2.656 115 I HA 0.385 4.555 4.170 -0.002 0.000 0.292 115 I C 0.407 176.498 176.117 -0.042 0.000 1.144 115 I CA 0.043 61.325 61.300 -0.030 0.000 1.038 115 I CB 2.074 40.050 38.000 -0.039 0.000 1.244 115 I HN 0.872 nan 8.210 nan 0.000 0.420 116 G N 4.575 113.347 108.800 -0.046 0.000 2.283 116 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.280 116 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.280 116 G C 1.052 175.931 174.900 -0.035 0.000 1.029 116 G CA 0.618 45.687 45.100 -0.051 0.000 0.840 116 G HN 2.133 nan 8.290 nan 0.000 0.505 117 G N -2.202 106.584 108.800 -0.024 0.000 2.176 117 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.253 117 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.253 117 G C 0.228 175.117 174.900 -0.017 0.000 0.979 117 G CA 1.104 46.193 45.100 -0.018 0.000 0.641 117 G HN 1.204 nan 8.290 nan 0.000 0.530 118 Q N -0.394 119.393 119.800 -0.022 0.000 2.306 118 Q HA 0.738 5.077 4.340 -0.002 0.000 0.265 118 Q C -0.015 175.975 176.000 -0.016 0.000 1.022 118 Q CA -0.836 54.955 55.803 -0.020 0.000 0.853 118 Q CB 2.045 30.768 28.738 -0.026 0.000 1.327 118 Q HN 0.305 nan 8.270 nan 0.000 0.449 119 L N 1.786 123.001 121.223 -0.012 0.000 2.334 119 L HA 0.544 4.883 4.340 -0.002 0.000 0.277 119 L C -0.172 176.692 176.870 -0.010 0.000 1.075 119 L CA -0.287 54.548 54.840 -0.008 0.000 0.804 119 L CB 0.861 42.917 42.059 -0.005 0.000 1.174 119 L HN 0.490 nan 8.230 nan 0.000 0.438 120 K N 1.723 122.118 120.400 -0.009 0.000 2.522 120 K HA 0.438 4.758 4.320 -0.002 0.000 0.275 120 K C -1.348 175.249 176.600 -0.005 0.000 1.006 120 K CA -0.963 55.318 56.287 -0.010 0.000 0.890 120 K CB 2.472 34.963 32.500 -0.015 0.000 1.475 120 K HN 0.421 nan 8.250 nan 0.000 0.441 121 E N 0.780 120.977 120.200 -0.006 0.000 2.175 121 E HA 0.561 4.910 4.350 -0.002 0.000 0.278 121 E C -1.231 175.366 176.600 -0.005 0.000 0.969 121 E CA -0.553 55.845 56.400 -0.003 0.000 0.796 121 E CB 1.976 31.675 29.700 -0.002 0.000 1.104 121 E HN 0.600 nan 8.360 nan 0.000 0.395 122 A N 2.911 125.728 122.820 -0.004 0.000 2.515 122 A HA 0.538 4.857 4.320 -0.002 0.000 0.296 122 A C -1.490 176.090 177.584 -0.006 0.000 1.094 122 A CA -0.713 51.320 52.037 -0.006 0.000 0.718 122 A CB 1.242 20.238 19.000 -0.007 0.000 1.307 122 A HN 0.452 nan 8.150 nan 0.000 0.408 123 L N 1.211 122.429 121.223 -0.009 0.000 2.276 123 L HA 0.477 4.817 4.340 -0.002 0.000 0.286 123 L C -0.861 176.002 176.870 -0.013 0.000 1.061 123 L CA -0.531 54.303 54.840 -0.010 0.000 0.807 123 L CB 0.977 43.029 42.059 -0.012 0.000 1.177 123 L HN 0.556 nan 8.230 nan 0.000 0.429 124 L N 4.994 126.208 121.223 -0.015 0.000 2.342 124 L HA 0.259 4.598 4.340 -0.002 0.000 0.285 124 L C -0.249 176.608 176.870 -0.021 0.000 1.095 124 L CA 0.257 55.086 54.840 -0.019 0.000 0.843 124 L CB 0.046 42.091 42.059 -0.023 0.000 1.201 124 L HN 0.513 nan 8.230 nan 0.000 0.445 125 D N 1.428 121.816 120.400 -0.020 0.000 2.446 125 D HA 0.139 4.779 4.640 -0.002 0.000 0.251 125 D C 1.236 177.523 176.300 -0.021 0.000 1.137 125 D CA -0.136 53.851 54.000 -0.022 0.000 0.890 125 D CB 1.189 41.977 40.800 -0.021 0.000 1.071 125 D HN 0.617 nan 8.370 nan 0.000 0.528 126 T N -0.226 114.314 114.554 -0.022 0.000 3.007 126 T HA -0.008 4.341 4.350 -0.002 0.000 0.270 126 T C 1.645 176.333 174.700 -0.019 0.000 1.107 126 T CA 0.741 62.830 62.100 -0.018 0.000 1.118 126 T CB 0.058 68.916 68.868 -0.017 0.000 0.889 126 T HN 0.301 nan 8.240 nan 0.000 0.506 127 G N 0.475 109.260 108.800 -0.025 0.000 3.042 127 G HA2 0.518 4.477 3.960 -0.002 0.000 0.212 127 G HA3 0.518 4.477 3.960 -0.002 0.000 0.212 127 G C 0.401 175.285 174.900 -0.026 0.000 1.166 127 G CA 0.012 45.095 45.100 -0.027 0.000 0.767 127 G HN 0.807 nan 8.290 nan 0.000 0.546 128 A N 0.391 123.198 122.820 -0.022 0.000 2.271 128 A HA 0.540 4.859 4.320 -0.002 0.000 0.317 128 A C 0.627 178.205 177.584 -0.011 0.000 1.245 128 A CA -0.494 51.531 52.037 -0.020 0.000 0.857 128 A CB 0.909 19.898 19.000 -0.019 0.000 1.175 128 A HN 0.033 nan 8.150 nan 0.000 0.512 129 D N 0.946 121.340 120.400 -0.009 0.000 2.144 129 D HA -0.048 4.591 4.640 -0.002 0.000 0.200 129 D C 0.035 176.339 176.300 0.006 0.000 0.978 129 D CA 1.491 55.491 54.000 -0.000 0.000 0.833 129 D CB 0.272 41.074 40.800 0.004 0.000 0.961 129 D HN 0.649 nan 8.370 nan 0.000 0.470 130 D N -0.387 120.016 120.400 0.006 0.000 2.392 130 D HA 0.251 4.890 4.640 -0.002 0.000 0.246 130 D C -0.265 176.042 176.300 0.010 0.000 1.013 130 D CA -0.320 53.689 54.000 0.014 0.000 0.993 130 D CB 1.403 42.217 40.800 0.023 0.000 1.219 130 D HN -0.259 nan 8.370 nan 0.000 0.538 131 T N 0.511 115.075 114.554 0.017 0.000 2.767 131 T HA 0.425 4.774 4.350 -0.002 0.000 0.288 131 T C -0.141 174.569 174.700 0.017 0.000 0.963 131 T CA -0.502 61.606 62.100 0.013 0.000 1.019 131 T CB 0.915 69.793 68.868 0.016 0.000 0.923 131 T HN 0.052 nan 8.240 nan 0.000 0.468 132 V N 5.499 125.417 119.914 0.006 0.000 2.407 132 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 132 V C -0.484 175.608 176.094 -0.004 0.000 1.018 132 V CA -0.946 61.358 62.300 0.006 0.000 0.842 132 V CB 1.378 33.201 31.823 -0.001 0.000 0.996 132 V HN 0.719 nan 8.190 nan 0.000 0.426 133 I N 3.757 124.323 120.570 -0.006 0.000 2.493 133 I HA 0.401 4.570 4.170 -0.002 0.000 0.298 133 I C 0.716 176.817 176.117 -0.026 0.000 0.998 133 I CA -0.685 60.603 61.300 -0.021 0.000 1.137 133 I CB 2.012 39.992 38.000 -0.034 0.000 1.310 133 I HN 0.853 nan 8.210 nan 0.000 0.445 134 E N 3.534 123.717 120.200 -0.028 0.000 2.437 134 E HA -0.052 4.297 4.350 -0.002 0.000 0.263 134 E C -0.252 176.324 176.600 -0.040 0.000 1.030 134 E CA -0.492 55.890 56.400 -0.029 0.000 0.934 134 E CB 0.628 30.313 29.700 -0.025 0.000 0.943 134 E HN 0.394 nan 8.360 nan 0.000 0.444 135 E N 2.818 122.995 120.200 -0.039 0.000 3.025 135 E HA -0.109 4.240 4.350 -0.002 0.000 0.248 135 E C -0.525 176.042 176.600 -0.055 0.000 0.938 135 E CA 0.914 57.284 56.400 -0.049 0.000 0.958 135 E CB -0.164 29.511 29.700 -0.042 0.000 0.898 135 E HN 0.549 nan 8.360 nan 0.000 0.537 136 M N 2.367 121.923 119.600 -0.075 0.000 2.520 136 M HA 0.380 4.859 4.480 -0.002 0.000 0.283 136 M C -0.852 175.389 176.300 -0.098 0.000 1.237 136 M CA -0.688 54.564 55.300 -0.080 0.000 0.885 136 M CB 1.809 34.356 32.600 -0.089 0.000 1.727 136 M HN 0.234 nan 8.290 nan 0.000 0.468 137 N N 2.448 121.103 118.700 -0.076 0.000 3.245 137 N HA 0.317 5.057 4.740 -0.002 0.000 0.296 137 N C -1.180 174.284 175.510 -0.078 0.000 1.254 137 N CA -0.308 52.707 53.050 -0.058 0.000 1.190 137 N CB 0.231 38.704 38.487 -0.024 0.000 1.460 137 N HN 0.599 nan 8.380 nan 0.000 0.538 138 L N 2.574 123.688 121.223 -0.181 0.000 2.426 138 L HA 0.279 4.618 4.340 -0.002 0.000 0.271 138 L C -1.567 175.262 176.870 -0.069 0.000 1.169 138 L CA -1.380 53.312 54.840 -0.248 0.000 0.836 138 L CB 0.413 42.087 42.059 -0.641 0.000 1.112 138 L HN 0.294 nan 8.230 nan 0.000 0.465 139 P HA 0.482 nan 4.420 nan 0.000 0.279 139 P C -0.259 177.174 177.300 0.222 0.000 1.252 139 P CA -0.047 63.124 63.100 0.118 0.000 0.811 139 P CB 1.706 33.447 31.700 0.067 0.000 1.035 140 G N -1.511 107.454 108.800 0.275 0.000 2.392 140 G HA2 0.387 4.346 3.960 -0.002 0.000 0.677 140 G HA3 0.387 4.346 3.960 -0.002 0.000 0.677 140 G C -0.798 174.300 174.900 0.330 0.000 1.334 140 G CA -0.299 44.979 45.100 0.298 0.000 0.961 140 G HN 0.634 nan 8.290 nan 0.000 0.616 141 K N -0.035 120.462 120.400 0.161 0.000 2.126 141 K HA 0.834 5.153 4.320 -0.002 0.000 0.257 141 K C 0.338 176.894 176.600 -0.073 0.000 1.007 141 K CA 0.546 56.825 56.287 -0.014 0.000 0.928 141 K CB 0.824 33.274 32.500 -0.084 0.000 1.013 141 K HN 1.949 nan 8.250 nan 0.000 0.473 142 W N -2.524 118.590 121.300 -0.310 0.000 3.025 142 W HA 0.723 5.383 4.660 0.000 0.000 0.343 142 W C -0.603 175.762 176.519 -0.257 0.000 1.246 142 W CA -0.652 56.398 57.345 -0.491 0.000 1.178 142 W CB 0.459 29.341 29.460 -0.964 0.000 1.463 142 W HN 0.885 nan 8.180 nan 0.000 0.578 143 K N 2.096 122.553 120.400 0.095 0.000 2.371 143 K HA 0.719 5.038 4.320 -0.002 0.000 0.251 143 K C -2.958 173.827 176.600 0.307 0.000 0.934 143 K CA -1.582 54.727 56.287 0.038 0.000 0.798 143 K CB 1.548 34.039 32.500 -0.015 0.000 1.204 143 K HN 0.364 nan 8.250 nan 0.000 0.427 144 P HA 0.428 nan 4.420 nan 0.000 0.276 144 P C -1.100 176.288 177.300 0.147 0.000 1.244 144 P CA -0.118 63.161 63.100 0.298 0.000 0.801 144 P CB 0.919 32.792 31.700 0.287 0.000 1.006 145 K N 0.306 120.778 120.400 0.120 0.000 2.658 145 K HA 0.685 5.004 4.320 -0.002 0.000 0.293 145 K C -1.372 175.287 176.600 0.098 0.000 1.026 145 K CA -0.879 55.464 56.287 0.093 0.000 0.871 145 K CB 1.213 33.765 32.500 0.088 0.000 1.524 145 K HN 0.260 nan 8.250 nan 0.000 0.400 146 M N 2.163 121.833 119.600 0.118 0.000 2.395 146 M HA 0.525 5.004 4.480 -0.002 0.000 0.307 146 M C -1.166 175.311 176.300 0.294 0.000 1.091 146 M CA -0.876 54.537 55.300 0.189 0.000 0.919 146 M CB 2.001 34.692 32.600 0.152 0.000 1.662 146 M HN 0.745 nan 8.290 nan 0.000 0.440 147 I N -0.524 120.206 120.570 0.267 0.000 2.646 147 I HA 1.051 5.220 4.170 -0.002 0.000 0.299 147 I C -0.314 175.715 176.117 -0.148 0.000 1.036 147 I CA -0.682 60.694 61.300 0.125 0.000 1.074 147 I CB 2.159 40.178 38.000 0.031 0.000 1.258 147 I HN 0.658 nan 8.210 nan 0.000 0.430 148 G N 1.875 110.280 108.800 -0.658 0.000 2.605 148 G HA2 0.847 4.806 3.960 -0.002 0.000 0.296 148 G HA3 0.847 4.806 3.960 -0.002 0.000 0.296 148 G C -0.873 173.652 174.900 -0.624 0.000 1.304 148 G CA -0.543 43.794 45.100 -1.272 0.000 0.941 148 G HN 1.132 nan 8.290 nan 0.000 0.475 149 G N -1.118 107.399 108.800 -0.471 0.000 2.588 149 G HA2 0.443 4.402 3.960 -0.002 0.000 0.281 149 G HA3 0.443 4.402 3.960 -0.002 0.000 0.281 149 G C -0.938 173.857 174.900 -0.175 0.000 1.223 149 G CA -0.918 44.032 45.100 -0.249 0.000 0.871 149 G HN 0.716 nan 8.290 nan 0.000 0.492 150 I N 1.806 122.312 120.570 -0.107 0.000 2.668 150 I HA 0.289 4.458 4.170 -0.002 0.000 0.285 150 I C 1.569 177.650 176.117 -0.060 0.000 1.168 150 I CA 2.192 63.450 61.300 -0.068 0.000 1.424 150 I CB 0.704 38.675 38.000 -0.049 0.000 1.377 150 I HN 1.304 nan 8.210 nan 0.000 0.560 151 G N 3.551 112.328 108.800 -0.038 0.000 2.234 151 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.235 151 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.235 151 G C 0.491 175.390 174.900 -0.001 0.000 0.997 151 G CA -0.239 44.850 45.100 -0.018 0.000 0.623 151 G HN 1.530 nan 8.290 nan 0.000 0.514 152 G N -1.241 107.541 108.800 -0.029 0.000 2.306 152 G HA2 0.420 4.379 3.960 -0.002 0.000 0.262 152 G HA3 0.420 4.379 3.960 -0.002 0.000 0.262 152 G C -0.679 174.181 174.900 -0.068 0.000 1.263 152 G CA -0.136 44.991 45.100 0.045 0.000 1.088 152 G HN 1.073 nan 8.290 nan 0.000 0.489 153 F N 0.785 120.737 119.950 0.002 0.000 2.507 153 F HA 0.829 5.355 4.527 -0.001 0.000 0.327 153 F C 0.976 176.778 175.800 0.003 0.000 1.068 153 F CA -0.403 57.599 58.000 0.004 0.000 0.965 153 F CB 1.859 40.862 39.000 0.006 0.000 1.192 153 F HN 0.639 nan 8.300 nan 0.000 0.476 154 I N -1.084 119.594 120.570 0.179 0.000 2.828 154 I HA 0.610 4.779 4.170 -0.002 0.000 0.302 154 I C -1.445 174.738 176.117 0.111 0.000 1.101 154 I CA -1.203 60.160 61.300 0.106 0.000 1.031 154 I CB 2.354 40.380 38.000 0.044 0.000 1.231 154 I HN 0.407 nan 8.210 nan 0.000 0.427 155 K N 3.863 124.307 120.400 0.072 0.000 2.172 155 K HA 0.677 4.996 4.320 -0.002 0.000 0.276 155 K C -0.565 176.052 176.600 0.029 0.000 1.013 155 K CA -0.675 55.647 56.287 0.059 0.000 0.913 155 K CB 1.985 34.511 32.500 0.043 0.000 1.055 155 K HN 0.595 nan 8.250 nan 0.000 0.461 156 V N -0.615 119.318 119.914 0.032 0.000 3.160 156 V HA 0.580 4.699 4.120 -0.002 0.000 0.310 156 V C -0.998 175.088 176.094 -0.013 0.000 1.181 156 V CA -1.379 60.922 62.300 0.002 0.000 1.047 156 V CB 1.981 33.822 31.823 0.029 0.000 1.068 156 V HN 0.682 nan 8.190 nan 0.000 0.441 157 R N 1.313 121.773 120.500 -0.067 0.000 2.338 157 R HA 0.488 4.827 4.340 -0.002 0.000 0.317 157 R C -0.678 175.643 176.300 0.035 0.000 0.968 157 R CA -0.454 55.573 56.100 -0.121 0.000 0.849 157 R CB 1.851 31.800 30.300 -0.584 0.000 1.128 157 R HN 0.878 nan 8.270 nan 0.000 0.448 158 Q N 3.341 123.186 119.800 0.076 0.000 2.296 158 Q HA 0.185 4.524 4.340 -0.002 0.000 0.257 158 Q C -1.391 174.619 176.000 0.016 0.000 0.942 158 Q CA -0.277 55.582 55.803 0.094 0.000 0.939 158 Q CB 0.683 29.474 28.738 0.089 0.000 1.198 158 Q HN 0.509 nan 8.270 nan 0.000 0.429 159 Y N 2.365 122.736 120.300 0.117 0.000 2.352 159 Y HA 0.312 4.860 4.550 -0.003 0.000 0.339 159 Y C -0.253 175.693 175.900 0.076 0.000 0.992 159 Y CA -0.789 57.380 58.100 0.115 0.000 1.100 159 Y CB 1.605 40.117 38.460 0.087 0.000 1.192 159 Y HN 0.586 nan 8.280 nan 0.000 0.458 160 D N 2.477 122.996 120.400 0.198 0.000 2.268 160 D HA 0.181 4.820 4.640 -0.002 0.000 0.249 160 D C -0.284 176.085 176.300 0.115 0.000 1.008 160 D CA -0.255 53.821 54.000 0.126 0.000 0.939 160 D CB 1.275 42.123 40.800 0.080 0.000 1.170 160 D HN 0.464 nan 8.370 nan 0.000 0.468 161 Q N 0.126 119.975 119.800 0.082 0.000 2.468 161 Q HA -0.160 4.179 4.340 -0.002 0.000 0.289 161 Q C -0.576 175.462 176.000 0.064 0.000 1.299 161 Q CA 0.645 56.487 55.803 0.064 0.000 0.838 161 Q CB -1.156 27.615 28.738 0.056 0.000 1.195 161 Q HN 0.440 nan 8.270 nan 0.000 0.456 162 I N 1.233 121.842 120.570 0.064 0.000 2.331 162 I HA 0.277 4.446 4.170 -0.002 0.000 0.292 162 I C -1.894 174.238 176.117 0.025 0.000 0.998 162 I CA -2.259 59.066 61.300 0.041 0.000 1.267 162 I CB 0.944 38.960 38.000 0.027 0.000 1.386 162 I HN -0.151 nan 8.210 nan 0.000 0.476 163 P HA 0.285 nan 4.420 nan 0.000 0.281 163 P C -0.754 176.551 177.300 0.008 0.000 1.252 163 P CA -0.169 62.940 63.100 0.014 0.000 0.778 163 P CB 1.031 32.738 31.700 0.012 0.000 0.895 164 V N 2.872 122.794 119.914 0.013 0.000 2.686 164 V HA 0.327 4.446 4.120 -0.002 0.000 0.306 164 V C -0.168 175.939 176.094 0.021 0.000 1.065 164 V CA -0.625 61.682 62.300 0.011 0.000 0.894 164 V CB 2.150 33.979 31.823 0.010 0.000 1.004 164 V HN 0.475 nan 8.190 nan 0.000 0.424 165 E N 3.820 124.032 120.200 0.020 0.000 2.151 165 E HA 0.687 5.036 4.350 -0.002 0.000 0.275 165 E C -1.215 175.410 176.600 0.043 0.000 0.936 165 E CA -0.387 56.034 56.400 0.035 0.000 0.777 165 E CB 1.450 31.165 29.700 0.024 0.000 1.108 165 E HN 0.595 nan 8.360 nan 0.000 0.401 169 H N 1.359 120.430 119.070 0.002 0.000 2.467 169 H HA 0.558 5.114 4.556 -0.001 0.000 0.326 169 H C 0.012 175.341 175.328 0.003 0.000 1.094 169 H CA -0.139 55.910 56.048 0.003 0.000 1.253 169 H CB 1.273 31.037 29.762 0.003 0.000 1.439 169 H HN -0.026 nan 8.280 nan 0.000 0.479 170 K N 1.967 122.416 120.400 0.082 0.000 2.174 170 K HA 0.726 5.045 4.320 -0.002 0.000 0.275 170 K C -0.560 176.076 176.600 0.060 0.000 1.015 170 K CA -0.600 55.719 56.287 0.053 0.000 0.933 170 K CB 1.409 33.922 32.500 0.022 0.000 1.025 170 K HN 0.673 nan 8.250 nan 0.000 0.463 171 A N 2.899 125.746 122.820 0.045 0.000 2.609 171 A HA 0.773 5.092 4.320 -0.002 0.000 0.291 171 A C -1.620 175.982 177.584 0.029 0.000 1.096 171 A CA -0.775 51.285 52.037 0.038 0.000 0.684 171 A CB 1.420 20.442 19.000 0.036 0.000 1.282 171 A HN 0.765 nan 8.150 nan 0.000 0.412 172 I N 0.110 120.697 120.570 0.028 0.000 2.680 172 I HA 0.690 4.860 4.170 -0.002 0.000 0.291 172 I C -0.201 175.935 176.117 0.031 0.000 1.244 172 I CA 0.395 61.712 61.300 0.028 0.000 1.042 172 I CB 1.964 39.980 38.000 0.027 0.000 1.277 172 I HN 1.459 nan 8.210 nan 0.000 0.423 173 G N 3.677 112.499 108.800 0.037 0.000 2.341 173 G HA2 0.265 4.224 3.960 -0.002 0.000 0.299 173 G HA3 0.265 4.224 3.960 -0.002 0.000 0.299 173 G C -1.323 173.611 174.900 0.056 0.000 1.274 173 G CA -0.531 44.594 45.100 0.042 0.000 0.853 173 G HN 0.466 nan 8.290 nan 0.000 0.493 174 T N 0.348 114.938 114.554 0.059 0.000 2.870 174 T HA 0.497 4.846 4.350 -0.002 0.000 0.300 174 T C -0.128 174.620 174.700 0.080 0.000 0.989 174 T CA 0.119 62.268 62.100 0.080 0.000 1.139 174 T CB 1.199 70.109 68.868 0.071 0.000 0.920 174 T HN 0.584 nan 8.240 nan 0.000 0.537 175 V N 4.991 124.974 119.914 0.114 0.000 2.588 175 V HA 0.443 4.562 4.120 -0.002 0.000 0.304 175 V C -0.278 175.904 176.094 0.146 0.000 1.042 175 V CA -0.900 61.457 62.300 0.095 0.000 0.877 175 V CB 1.785 33.639 31.823 0.053 0.000 0.996 175 V HN 0.707 nan 8.190 nan 0.000 0.425 176 L N 5.021 126.304 121.223 0.099 0.000 2.282 176 L HA 0.647 4.986 4.340 -0.002 0.000 0.288 176 L C -0.634 176.282 176.870 0.077 0.000 1.033 176 L CA -0.730 54.173 54.840 0.105 0.000 0.807 176 L CB 1.761 43.860 42.059 0.067 0.000 1.209 176 L HN 0.335 nan 8.230 nan 0.000 0.423 177 V N 2.404 122.377 119.914 0.097 0.000 2.417 177 V HA 0.926 5.045 4.120 -0.002 0.000 0.291 177 V C 0.426 176.516 176.094 -0.007 0.000 1.024 177 V CA -0.235 62.085 62.300 0.033 0.000 0.861 177 V CB 1.349 33.194 31.823 0.037 0.000 0.985 177 V HN 0.988 nan 8.190 nan 0.000 0.436 178 G N 4.868 113.656 108.800 -0.021 0.000 2.430 178 G HA2 0.466 4.425 3.960 -0.002 0.000 0.300 178 G HA3 0.466 4.425 3.960 -0.002 0.000 0.300 178 G C -3.133 171.753 174.900 -0.023 0.000 1.330 178 G CA -0.618 44.465 45.100 -0.028 0.000 0.813 178 G HN 0.398 nan 8.290 nan 0.000 0.487 179 P HA 0.164 nan 4.420 nan 0.000 0.231 179 P C 0.207 177.500 177.300 -0.012 0.000 1.756 179 P CA 0.382 63.474 63.100 -0.015 0.000 0.990 179 P CB -0.173 31.521 31.700 -0.011 0.000 1.973 180 T N 2.001 116.546 114.554 -0.014 0.000 2.889 180 T HA 0.295 4.644 4.350 -0.002 0.000 0.291 180 T C -0.958 173.733 174.700 -0.015 0.000 0.995 180 T CA -1.958 60.133 62.100 -0.014 0.000 1.092 180 T CB 0.737 69.596 68.868 -0.015 0.000 0.954 180 T HN 0.093 nan 8.240 nan 0.000 0.506 181 P HA 0.127 nan 4.420 nan 0.000 0.229 181 P C 0.180 177.472 177.300 -0.013 0.000 1.160 181 P CA 0.368 63.461 63.100 -0.013 0.000 0.777 181 P CB 0.250 31.943 31.700 -0.013 0.000 0.814 182 V N -0.185 119.721 119.914 -0.014 0.000 3.087 182 V HA 0.382 4.501 4.120 -0.002 0.000 0.306 182 V C -1.480 174.606 176.094 -0.014 0.000 1.187 182 V CA -1.139 61.153 62.300 -0.013 0.000 0.999 182 V CB 2.327 34.143 31.823 -0.013 0.000 1.049 182 V HN -0.163 nan 8.190 nan 0.000 0.431 183 N N 4.343 123.035 118.700 -0.014 0.000 2.497 183 N HA 0.477 5.216 4.740 -0.002 0.000 0.271 183 N C -0.798 174.705 175.510 -0.013 0.000 1.142 183 N CA 0.198 53.239 53.050 -0.014 0.000 0.965 183 N CB 1.300 39.778 38.487 -0.014 0.000 1.077 183 N HN 0.595 nan 8.380 nan 0.000 0.462 184 I N 3.151 123.714 120.570 -0.012 0.000 2.418 184 I HA 0.275 4.444 4.170 -0.002 0.000 0.287 184 I C -0.283 175.829 176.117 -0.009 0.000 1.008 184 I CA -0.706 60.587 61.300 -0.012 0.000 1.104 184 I CB 1.586 39.577 38.000 -0.014 0.000 1.264 184 I HN 0.171 nan 8.210 nan 0.000 0.438 185 I N 5.716 126.281 120.570 -0.009 0.000 2.297 185 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 185 I C 0.878 176.990 176.117 -0.008 0.000 1.033 185 I CA 0.057 61.353 61.300 -0.007 0.000 1.253 185 I CB 0.626 38.621 38.000 -0.009 0.000 1.396 185 I HN 0.594 nan 8.210 nan 0.000 0.476 186 G N 5.730 114.527 108.800 -0.004 0.000 2.535 186 G HA2 0.372 4.331 3.960 -0.002 0.000 0.303 186 G HA3 0.372 4.331 3.960 -0.002 0.000 0.303 186 G C 0.913 175.811 174.900 -0.003 0.000 1.237 186 G CA -0.530 44.567 45.100 -0.004 0.000 0.986 186 G HN 0.573 nan 8.290 nan 0.000 0.494 187 R N 0.115 120.614 120.500 -0.002 0.000 2.127 187 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 187 R C 2.414 178.716 176.300 0.003 0.000 1.134 187 R CA 1.542 57.641 56.100 -0.001 0.000 0.975 187 R CB -0.179 30.121 30.300 0.000 0.000 0.865 187 R HN 0.716 nan 8.270 nan 0.000 0.447 188 N N 1.137 119.842 118.700 0.008 0.000 2.205 188 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 188 N C 1.487 177.004 175.510 0.013 0.000 1.015 188 N CA 1.476 54.533 53.050 0.013 0.000 0.862 188 N CB -0.224 38.274 38.487 0.019 0.000 0.986 188 N HN 0.312 nan 8.380 nan 0.000 0.429 189 L N -0.375 120.853 121.223 0.009 0.000 2.515 189 L HA 0.243 4.582 4.340 -0.002 0.000 0.223 189 L C 2.332 179.202 176.870 0.000 0.000 1.079 189 L CA -0.042 54.803 54.840 0.009 0.000 0.857 189 L CB -0.024 42.041 42.059 0.010 0.000 1.050 189 L HN -0.005 nan 8.230 nan 0.000 0.476 190 L N 0.134 121.353 121.223 -0.006 0.000 2.093 190 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 190 L C 2.779 179.639 176.870 -0.016 0.000 1.085 190 L CA 1.876 56.705 54.840 -0.018 0.000 0.755 190 L CB -0.825 41.223 42.059 -0.018 0.000 0.904 190 L HN 0.417 nan 8.230 nan 0.000 0.435 191 T N -3.363 111.188 114.554 -0.006 0.000 2.881 191 T HA -0.240 4.110 4.350 -0.002 0.000 0.270 191 T C 1.708 176.409 174.700 0.002 0.000 1.068 191 T CA 1.059 63.158 62.100 -0.002 0.000 1.131 191 T CB -0.265 68.605 68.868 0.004 0.000 0.871 191 T HN 0.394 nan 8.240 nan 0.000 0.479 192 Q N 0.820 120.624 119.800 0.007 0.000 2.311 192 Q HA 0.193 4.532 4.340 -0.002 0.000 0.203 192 Q C 2.118 178.132 176.000 0.024 0.000 0.954 192 Q CA 0.946 56.759 55.803 0.017 0.000 0.885 192 Q CB -0.293 28.459 28.738 0.023 0.000 0.963 192 Q HN 0.847 nan 8.270 nan 0.000 0.471 193 I N -3.757 116.812 120.570 -0.000 0.000 3.904 193 I HA 0.402 4.571 4.170 -0.002 0.000 0.333 193 I C 0.673 176.756 176.117 -0.057 0.000 1.361 193 I CA -0.117 61.169 61.300 -0.023 0.000 1.116 193 I CB -0.277 37.654 38.000 -0.114 0.000 1.028 193 I HN 0.041 nan 8.210 nan 0.000 0.398 197 L N 1.716 122.959 121.223 0.033 0.000 2.295 197 L HA 0.661 5.000 4.340 -0.002 0.000 0.285 197 L C -0.676 176.255 176.870 0.101 0.000 1.035 197 L CA -0.755 54.131 54.840 0.076 0.000 0.806 197 L CB 1.228 43.356 42.059 0.114 0.000 1.214 197 L HN 0.724 nan 8.230 nan 0.000 0.426 198 N N 3.708 122.482 118.700 0.124 0.000 2.295 198 N HA 0.741 5.480 4.740 -0.002 0.000 0.293 198 N C -1.176 174.458 175.510 0.207 0.000 1.040 198 N CA -0.427 52.669 53.050 0.078 0.000 0.840 198 N CB 2.001 40.496 38.487 0.014 0.000 1.468 198 N HN 0.380 nan 8.380 nan 0.000 0.478 199 F N 0.000 119.929 119.950 -0.035 0.000 2.286 199 F HA 0.000 4.528 4.527 0.001 0.000 0.279 199 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 199 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574