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 1u5d_1_C DATA FIRST_RESID 106 DATA SEQUENCE GSVIKQGYLE KKSKDHSFFG SEWQKRWCVV SRGLFYYYAN EKSKQPKGTF DATA SEQUENCE LIKGYSVRMA PHLRRDSKKE SCFELTSQDR RTYEFTATSP AEARDWVDQI DATA SEQUENCE SFLLKDL 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G C 0.000 174.903 174.900 0.005 0.000 0.946 106 G CA 0.000 45.101 45.100 0.001 0.000 0.502 107 S N -1.053 114.657 115.700 0.017 0.000 2.481 107 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 107 S C 1.246 175.857 174.600 0.019 0.000 0.996 107 S CA 0.351 58.566 58.200 0.025 0.000 0.942 107 S CB -0.003 63.222 63.200 0.042 0.000 0.768 107 S HN 0.535 nan 8.310 nan 0.000 0.520 108 V N 3.551 123.469 119.914 0.007 0.000 2.470 108 V HA 0.108 4.228 4.120 -0.000 0.000 0.276 108 V C 1.121 177.173 176.094 -0.071 0.000 1.040 108 V CA -0.058 62.224 62.300 -0.030 0.000 1.008 108 V CB 0.640 32.446 31.823 -0.029 0.000 0.990 108 V HN 0.295 nan 8.190 nan 0.000 0.477 109 I N 3.268 123.780 120.570 -0.097 0.000 2.400 109 I HA 0.164 4.334 4.170 -0.000 0.000 0.248 109 I C 0.949 176.924 176.117 -0.237 0.000 1.109 109 I CA 1.181 62.404 61.300 -0.128 0.000 1.425 109 I CB -0.312 37.638 38.000 -0.084 0.000 1.094 109 I HN 0.608 nan 8.210 nan 0.000 0.425 110 K N 0.825 121.027 120.400 -0.331 0.000 2.562 110 K HA 0.380 4.700 4.320 -0.000 0.000 0.267 110 K C -1.505 174.762 176.600 -0.556 0.000 0.938 110 K CA -0.539 55.415 56.287 -0.556 0.000 0.840 110 K CB 2.067 33.997 32.500 -0.950 0.000 1.390 110 K HN 0.156 nan 8.250 nan 0.000 0.428 111 Q N 1.514 121.001 119.800 -0.522 0.000 2.435 111 Q HA 0.788 5.128 4.340 -0.000 0.000 0.282 111 Q C -0.879 174.748 176.000 -0.622 0.000 1.020 111 Q CA -1.149 54.364 55.803 -0.484 0.000 0.820 111 Q CB 2.474 31.011 28.738 -0.335 0.000 1.436 111 Q HN 0.763 nan 8.270 nan 0.000 0.395 112 G N 0.349 108.518 108.800 -1.051 0.000 2.321 112 G HA2 0.212 4.172 3.960 -0.000 0.000 0.298 112 G HA3 0.212 4.172 3.960 -0.000 0.000 0.298 112 G C -2.007 172.406 174.900 -0.812 0.000 1.385 112 G CA -1.018 43.414 45.100 -1.113 0.000 0.856 112 G HN 0.472 nan 8.290 nan 0.000 0.584 113 Y N -0.336 119.830 120.300 -0.223 0.000 2.425 113 Y HA 0.596 5.146 4.550 -0.000 0.000 0.331 113 Y C 1.043 176.946 175.900 0.004 0.000 1.157 113 Y CA 0.044 58.163 58.100 0.032 0.000 1.372 113 Y CB 0.934 39.516 38.460 0.204 0.000 1.253 113 Y HN 0.358 nan 8.280 nan 0.000 0.536 114 L N 2.557 123.884 121.223 0.173 0.000 2.376 114 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 114 L C -0.745 176.233 176.870 0.181 0.000 1.013 114 L CA -1.098 53.787 54.840 0.076 0.000 0.822 114 L CB 2.356 44.324 42.059 -0.151 0.000 1.388 114 L HN 0.526 nan 8.230 nan 0.000 0.413 115 E N 1.748 122.040 120.200 0.154 0.000 2.259 115 E HA 0.259 4.609 4.350 -0.000 0.000 0.281 115 E C -0.910 175.928 176.600 0.396 0.000 1.027 115 E CA -0.372 56.175 56.400 0.246 0.000 0.838 115 E CB 1.859 31.654 29.700 0.160 0.000 1.066 115 E HN 0.243 nan 8.360 nan 0.000 0.401 116 K N 2.921 123.524 120.400 0.338 0.000 2.207 116 K HA 0.238 4.558 4.320 -0.000 0.000 0.255 116 K C -0.798 175.768 176.600 -0.055 0.000 0.941 116 K CA -0.771 55.575 56.287 0.099 0.000 0.825 116 K CB 1.218 33.685 32.500 -0.056 0.000 1.119 116 K HN 0.189 nan 8.250 nan 0.000 0.430 117 K N 1.983 122.103 120.400 -0.468 0.000 2.276 117 K HA 0.092 4.412 4.320 -0.000 0.000 0.283 117 K C -0.314 176.011 176.600 -0.458 0.000 1.044 117 K CA -0.290 55.497 56.287 -0.833 0.000 0.944 117 K CB 0.777 32.538 32.500 -1.232 0.000 1.012 117 K HN 0.702 nan 8.250 nan 0.000 0.472 118 S N 3.694 119.192 115.700 -0.336 0.000 2.624 118 S HA 0.170 4.640 4.470 -0.000 0.000 0.263 118 S C -0.102 174.382 174.600 -0.194 0.000 1.287 118 S CA -0.795 57.298 58.200 -0.178 0.000 0.990 118 S CB 0.602 63.756 63.200 -0.077 0.000 0.950 118 S HN 0.643 nan 8.310 nan 0.000 0.561 119 K N 0.449 120.797 120.400 -0.087 0.000 2.234 119 K HA 0.040 4.360 4.320 -0.000 0.000 0.251 119 K C 0.204 176.703 176.600 -0.168 0.000 1.011 119 K CA -0.040 56.185 56.287 -0.103 0.000 0.889 119 K CB -0.146 32.496 32.500 0.236 0.000 1.011 119 K HN 0.703 nan 8.250 nan 0.000 0.505 120 D N 0.003 120.217 120.400 -0.310 0.000 2.378 120 D HA -0.098 4.542 4.640 -0.000 0.000 0.222 120 D C -0.056 176.138 176.300 -0.176 0.000 0.980 120 D CA 0.484 54.331 54.000 -0.255 0.000 0.907 120 D CB -0.041 40.565 40.800 -0.324 0.000 0.899 120 D HN 0.376 nan 8.370 nan 0.000 0.527 121 H N 0.249 119.307 119.070 -0.020 0.000 3.038 121 H HA 0.039 4.595 4.556 -0.000 0.000 0.338 121 H C 0.594 176.009 175.328 0.145 0.000 1.041 121 H CA 0.774 56.850 56.048 0.047 0.000 1.394 121 H CB 0.370 30.149 29.762 0.028 0.000 1.357 121 H HN -0.071 nan 8.280 nan 0.000 0.600 122 S N 1.530 117.462 115.700 0.387 0.000 3.688 122 S HA -0.180 4.290 4.470 -0.000 0.000 0.561 122 S C 0.032 174.866 174.600 0.390 0.000 0.708 122 S CA -0.091 58.327 58.200 0.364 0.000 1.405 122 S CB -1.789 61.580 63.200 0.282 0.000 0.887 122 S HN 0.515 nan 8.310 nan 0.000 0.801 123 F N 0.530 120.469 119.950 -0.019 0.000 2.494 123 F HA 0.287 4.814 4.527 -0.000 0.000 0.378 123 F C 0.822 176.449 175.800 -0.288 0.000 1.176 123 F CA -1.500 56.433 58.000 -0.112 0.000 1.329 123 F CB -1.826 37.093 39.000 -0.136 0.000 1.774 123 F HN 0.448 nan 8.300 nan 0.000 0.681 124 F N 0.666 120.690 119.950 0.123 0.000 2.727 124 F HA 0.435 4.962 4.527 -0.000 0.000 0.302 124 F C 1.685 177.509 175.800 0.040 0.000 1.097 124 F CA 0.361 58.397 58.000 0.060 0.000 1.330 124 F CB -0.165 38.855 39.000 0.034 0.000 1.084 124 F HN 0.537 nan 8.300 nan 0.000 0.578 125 G N 0.527 109.433 108.800 0.177 0.000 2.782 125 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 125 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 125 G C -0.105 174.811 174.900 0.028 0.000 1.372 125 G CA -0.542 44.593 45.100 0.059 0.000 0.862 125 G HN 0.497 nan 8.290 nan 0.000 0.547 126 S N 0.072 115.730 115.700 -0.070 0.000 2.601 126 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 126 S C -0.323 174.180 174.600 -0.162 0.000 1.305 126 S CA -0.069 58.043 58.200 -0.147 0.000 1.022 126 S CB 2.140 65.184 63.200 -0.260 0.000 0.940 126 S HN 0.849 nan 8.310 nan 0.000 0.525 127 E N 0.121 120.203 120.200 -0.196 0.000 2.367 127 E HA 0.273 4.622 4.350 -0.000 0.000 0.273 127 E C -1.523 174.938 176.600 -0.231 0.000 0.903 127 E CA -0.446 55.862 56.400 -0.153 0.000 0.764 127 E CB 1.129 30.812 29.700 -0.027 0.000 1.252 127 E HN 0.809 nan 8.360 nan 0.000 0.446 128 W N 1.646 122.935 121.300 -0.019 0.000 2.311 128 W HA 0.230 4.890 4.660 -0.000 0.000 0.310 128 W C 0.500 177.018 176.519 -0.002 0.000 1.274 128 W CA -0.145 57.186 57.345 -0.022 0.000 1.215 128 W CB 0.713 30.161 29.460 -0.020 0.000 1.227 128 W HN 0.065 nan 8.180 nan 0.000 0.523 129 Q N 3.087 123.028 119.800 0.236 0.000 2.321 129 Q HA 0.214 4.554 4.340 -0.000 0.000 0.270 129 Q C -0.428 175.692 176.000 0.201 0.000 1.032 129 Q CA -1.221 54.684 55.803 0.170 0.000 0.784 129 Q CB 2.485 31.296 28.738 0.120 0.000 1.264 129 Q HN 0.346 nan 8.270 nan 0.000 0.448 130 K N 2.884 123.383 120.400 0.166 0.000 2.451 130 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 130 K C -0.653 176.118 176.600 0.286 0.000 1.020 130 K CA 0.196 56.591 56.287 0.179 0.000 1.008 130 K CB 0.529 33.062 32.500 0.055 0.000 0.917 130 K HN 0.443 nan 8.250 nan 0.000 0.478 131 R N 3.954 124.694 120.500 0.400 0.000 2.604 131 R HA 0.149 4.489 4.340 -0.000 0.000 0.281 131 R C -1.163 175.486 176.300 0.581 0.000 1.020 131 R CA -0.650 55.745 56.100 0.491 0.000 0.899 131 R CB 1.131 31.679 30.300 0.415 0.000 1.205 131 R HN 0.785 nan 8.270 nan 0.000 0.450 132 W N 4.608 126.131 121.300 0.372 0.000 2.388 132 W HA 0.267 4.927 4.660 0.000 0.000 0.308 132 W C -1.117 175.488 176.519 0.143 0.000 1.263 132 W CA -0.261 57.107 57.345 0.039 0.000 1.286 132 W CB 0.861 30.233 29.460 -0.147 0.000 1.294 132 W HN 0.360 nan 8.180 nan 0.000 0.493 133 C N 5.624 124.672 119.300 -0.420 0.000 2.435 133 C HA 0.704 5.163 4.460 -0.000 0.000 0.333 133 C C 0.111 174.725 174.990 -0.627 0.000 1.202 133 C CA -0.582 58.184 59.018 -0.420 0.000 1.830 133 C CB 1.134 28.593 27.740 -0.468 0.000 2.326 133 C HN 0.363 nan 8.230 nan 0.000 0.507 134 V N 2.697 122.119 119.914 -0.821 0.000 2.686 134 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 134 V C -0.640 174.903 176.094 -0.919 0.000 1.065 134 V CA -0.522 61.302 62.300 -0.794 0.000 0.894 134 V CB 1.729 32.917 31.823 -1.059 0.000 1.004 134 V HN 0.664 nan 8.190 nan 0.000 0.424 135 V N 3.986 123.609 119.914 -0.484 0.000 2.444 135 V HA 0.713 4.833 4.120 -0.000 0.000 0.294 135 V C 0.007 176.021 176.094 -0.133 0.000 1.022 135 V CA 0.268 62.411 62.300 -0.262 0.000 0.850 135 V CB 2.108 33.933 31.823 0.004 0.000 0.992 135 V HN 1.015 nan 8.190 nan 0.000 0.426 136 S N 5.254 120.933 115.700 -0.035 0.000 2.739 136 S HA 0.610 5.079 4.470 -0.000 0.000 0.306 136 S C -0.277 174.346 174.600 0.038 0.000 1.115 136 S CA -0.874 57.341 58.200 0.026 0.000 0.985 136 S CB 1.234 64.496 63.200 0.102 0.000 1.133 136 S HN 0.790 nan 8.310 nan 0.000 0.541 137 R N 0.801 121.326 120.500 0.042 0.000 2.486 137 R HA 0.277 4.617 4.340 -0.000 0.000 0.303 137 R C 1.336 177.663 176.300 0.045 0.000 0.958 137 R CA 1.059 57.186 56.100 0.045 0.000 1.077 137 R CB -0.509 29.815 30.300 0.041 0.000 0.921 137 R HN 1.024 nan 8.270 nan 0.000 0.406 138 G N 2.001 110.831 108.800 0.050 0.000 2.189 138 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 138 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 138 G C -0.314 174.611 174.900 0.042 0.000 0.975 138 G CA 0.374 45.506 45.100 0.053 0.000 0.644 138 G HN 0.470 nan 8.290 nan 0.000 0.537 139 L N -0.900 120.341 121.223 0.030 0.000 2.482 139 L HA 0.864 5.204 4.340 -0.000 0.000 0.263 139 L C -1.293 175.571 176.870 -0.010 0.000 0.957 139 L CA -1.284 53.559 54.840 0.005 0.000 0.836 139 L CB 1.757 43.846 42.059 0.049 0.000 1.324 139 L HN 0.152 nan 8.230 nan 0.000 0.406 140 F N 5.285 125.002 119.950 -0.389 0.000 2.520 140 F HA 0.762 5.289 4.527 -0.000 0.000 0.322 140 F C -1.277 174.372 175.800 -0.252 0.000 1.103 140 F CA -0.317 57.389 58.000 -0.490 0.000 0.926 140 F CB 1.439 39.767 39.000 -1.121 0.000 1.154 140 F HN 0.532 nan 8.300 nan 0.000 0.453 141 Y N 3.565 123.659 120.300 -0.343 0.000 2.609 141 Y HA 0.727 5.277 4.550 -0.000 0.000 0.336 141 Y C -1.996 173.840 175.900 -0.106 0.000 1.129 141 Y CA -1.831 56.170 58.100 -0.165 0.000 1.040 141 Y CB 1.209 39.522 38.460 -0.246 0.000 1.310 141 Y HN 0.625 nan 8.280 nan 0.000 0.460 142 Y N -1.094 119.199 120.300 -0.012 0.000 2.609 142 Y HA 0.828 5.378 4.550 -0.000 0.000 0.336 142 Y C -2.311 173.574 175.900 -0.025 0.000 1.129 142 Y CA -2.069 56.059 58.100 0.048 0.000 1.040 142 Y CB 1.378 39.988 38.460 0.249 0.000 1.310 142 Y HN 0.692 nan 8.280 nan 0.000 0.460 143 Y N -0.067 120.455 120.300 0.370 0.000 2.609 143 Y HA 0.681 5.230 4.550 -0.000 0.000 0.342 143 Y C 1.028 177.146 175.900 0.364 0.000 1.058 143 Y CA -0.877 57.400 58.100 0.295 0.000 1.055 143 Y CB 2.147 40.767 38.460 0.266 0.000 1.292 143 Y HN 0.889 nan 8.280 nan 0.000 0.476 144 A N 1.413 124.507 122.820 0.456 0.000 1.877 144 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 144 A C 0.327 178.158 177.584 0.411 0.000 1.186 144 A CA 2.334 54.591 52.037 0.366 0.000 0.620 144 A CB -0.836 18.316 19.000 0.253 0.000 0.822 144 A HN 0.869 nan 8.150 nan 0.000 0.443 145 N N -3.611 115.313 118.700 0.374 0.000 2.732 145 N HA 0.287 5.027 4.740 -0.000 0.000 0.259 145 N C -0.042 175.510 175.510 0.071 0.000 1.402 145 N CA -0.110 53.163 53.050 0.371 0.000 0.829 145 N CB 0.691 39.336 38.487 0.263 0.000 1.495 145 N HN 0.062 nan 8.380 nan 0.000 0.511 146 E N -0.620 119.474 120.200 -0.177 0.000 2.160 146 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 146 E C 0.345 176.542 176.600 -0.672 0.000 0.991 146 E CA 1.038 56.869 56.400 -0.947 0.000 0.810 146 E CB 0.147 29.052 29.700 -1.325 0.000 0.742 146 E HN 0.372 nan 8.360 nan 0.000 0.466 147 K N 0.599 120.793 120.400 -0.344 0.000 2.387 147 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 147 K C 0.267 176.775 176.600 -0.154 0.000 1.022 147 K CA -0.024 56.117 56.287 -0.244 0.000 1.128 147 K CB 0.767 33.179 32.500 -0.147 0.000 0.853 147 K HN -0.067 nan 8.250 nan 0.000 0.523 148 S N 1.425 117.057 115.700 -0.112 0.000 2.568 148 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 148 S C 1.280 175.908 174.600 0.046 0.000 1.338 148 S CA 0.066 58.290 58.200 0.040 0.000 1.045 148 S CB 1.008 64.340 63.200 0.219 0.000 0.873 148 S HN 0.164 nan 8.310 nan 0.000 0.516 149 K N 0.758 121.216 120.400 0.097 0.000 2.228 149 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 149 K C 0.753 177.455 176.600 0.170 0.000 1.051 149 K CA 0.772 57.112 56.287 0.090 0.000 0.960 149 K CB 0.044 32.581 32.500 0.062 0.000 0.743 149 K HN 0.773 nan 8.250 nan 0.000 0.458 150 Q N -0.067 119.879 119.800 0.244 0.000 2.462 150 Q HA 0.390 4.730 4.340 -0.000 0.000 0.285 150 Q C -3.124 172.965 176.000 0.148 0.000 1.035 150 Q CA -2.428 53.508 55.803 0.222 0.000 0.799 150 Q CB 1.789 30.578 28.738 0.084 0.000 1.452 150 Q HN -0.281 nan 8.270 nan 0.000 0.404 151 P HA 0.025 nan 4.420 nan 0.000 0.269 151 P C 0.004 177.142 177.300 -0.269 0.000 1.209 151 P CA -0.312 62.439 63.100 -0.582 0.000 0.776 151 P CB 0.646 31.988 31.700 -0.595 0.000 0.876 152 K N 0.993 121.237 120.400 -0.260 0.000 2.211 152 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 152 K C 1.182 177.598 176.600 -0.307 0.000 1.050 152 K CA 0.980 57.183 56.287 -0.141 0.000 0.945 152 K CB -0.355 32.218 32.500 0.121 0.000 0.732 152 K HN 0.736 nan 8.250 nan 0.000 0.451 153 G N -0.130 108.194 108.800 -0.794 0.000 2.601 153 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 153 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 153 G C -1.386 173.271 174.900 -0.405 0.000 1.456 153 G CA -0.414 44.386 45.100 -0.501 0.000 0.804 153 G HN 0.020 nan 8.290 nan 0.000 0.499 154 T N -2.001 112.562 114.554 0.014 0.000 2.894 154 T HA 0.830 5.180 4.350 -0.000 0.000 0.309 154 T C -1.105 173.785 174.700 0.316 0.000 1.208 154 T CA -0.791 61.375 62.100 0.110 0.000 1.016 154 T CB 1.740 70.591 68.868 -0.029 0.000 1.192 154 T HN 1.929 nan 8.240 nan 0.000 0.491 155 F N 0.138 120.158 119.950 0.117 0.000 2.650 155 F HA 0.682 5.209 4.527 -0.000 0.000 0.310 155 F C -1.761 174.102 175.800 0.105 0.000 1.112 155 F CA -1.694 56.370 58.000 0.106 0.000 0.986 155 F CB 0.902 39.958 39.000 0.094 0.000 1.285 155 F HN 0.641 nan 8.300 nan 0.000 0.440 156 L N 4.505 125.863 121.223 0.224 0.000 2.416 156 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 156 L C 1.612 178.643 176.870 0.269 0.000 1.161 156 L CA -0.396 54.542 54.840 0.163 0.000 0.845 156 L CB 1.208 43.370 42.059 0.171 0.000 1.119 156 L HN 0.934 nan 8.230 nan 0.000 0.464 157 I N -0.313 120.357 120.570 0.166 0.000 3.226 157 I HA 0.060 4.230 4.170 -0.000 0.000 0.277 157 I C 1.133 177.471 176.117 0.368 0.000 1.243 157 I CA -0.149 61.302 61.300 0.252 0.000 1.459 157 I CB -0.140 37.928 38.000 0.113 0.000 1.093 157 I HN 0.524 nan 8.210 nan 0.000 0.453 158 K N 2.456 123.008 120.400 0.253 0.000 2.491 158 K HA 0.173 4.493 4.320 -0.000 0.000 0.279 158 K C 1.127 177.870 176.600 0.238 0.000 1.026 158 K CA 1.470 57.877 56.287 0.201 0.000 1.070 158 K CB 0.040 32.621 32.500 0.135 0.000 0.887 158 K HN 0.570 nan 8.250 nan 0.000 0.481 159 G N 2.478 111.378 108.800 0.167 0.000 2.234 159 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 159 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 159 G C -0.485 174.415 174.900 0.000 0.000 0.997 159 G CA 0.030 45.173 45.100 0.072 0.000 0.623 159 G HN 0.564 nan 8.290 nan 0.000 0.514 160 Y N 1.621 121.999 120.300 0.130 0.000 2.316 160 Y HA 0.634 5.184 4.550 -0.000 0.000 0.324 160 Y C 0.994 176.966 175.900 0.120 0.000 1.267 160 Y CA 0.332 58.518 58.100 0.143 0.000 1.311 160 Y CB 1.627 40.221 38.460 0.224 0.000 1.267 160 Y HN 0.145 nan 8.280 nan 0.000 0.516 161 S N 0.696 116.548 115.700 0.254 0.000 2.600 161 S HA 0.689 5.159 4.470 -0.000 0.000 0.300 161 S C -1.436 173.318 174.600 0.256 0.000 1.087 161 S CA -0.809 57.513 58.200 0.203 0.000 0.965 161 S CB 2.093 65.368 63.200 0.125 0.000 1.089 161 S HN 0.402 nan 8.310 nan 0.000 0.496 162 V N 2.739 122.786 119.914 0.222 0.000 2.709 162 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 162 V C -1.586 174.635 176.094 0.211 0.000 1.062 162 V CA -0.632 61.821 62.300 0.255 0.000 0.901 162 V CB 1.683 33.661 31.823 0.259 0.000 1.003 162 V HN 1.026 nan 8.190 nan 0.000 0.425 163 R N 5.431 126.080 120.500 0.249 0.000 2.687 163 R HA 0.535 4.875 4.340 -0.000 0.000 0.265 163 R C -1.310 175.139 176.300 0.247 0.000 1.048 163 R CA -1.055 55.164 56.100 0.199 0.000 0.884 163 R CB 1.048 31.438 30.300 0.150 0.000 1.258 163 R HN 0.478 nan 8.270 nan 0.000 0.469 164 M N 1.264 120.980 119.600 0.193 0.000 2.252 164 M HA 0.298 4.778 4.480 -0.000 0.000 0.333 164 M C 0.126 176.528 176.300 0.169 0.000 1.111 164 M CA 0.209 55.631 55.300 0.202 0.000 1.140 164 M CB 0.827 33.507 32.600 0.133 0.000 1.538 164 M HN 0.912 nan 8.290 nan 0.000 0.448 165 A N 4.547 127.464 122.820 0.161 0.000 3.127 165 A HA 0.506 4.826 4.320 -0.000 0.000 0.319 165 A C -1.919 175.714 177.584 0.083 0.000 1.104 165 A CA -0.831 51.284 52.037 0.131 0.000 0.802 165 A CB 0.273 19.354 19.000 0.134 0.000 1.193 165 A HN 0.571 nan 8.150 nan 0.000 0.479 166 P HA -0.082 nan 4.420 nan 0.000 0.237 166 P C 0.361 177.504 177.300 -0.263 0.000 1.178 166 P CA 0.986 64.016 63.100 -0.117 0.000 0.766 166 P CB -0.018 31.582 31.700 -0.167 0.000 0.876 167 H N -0.940 118.163 119.070 0.055 0.000 2.549 167 H HA 0.261 4.817 4.556 -0.000 0.000 0.279 167 H C 1.815 177.186 175.328 0.070 0.000 1.018 167 H CA -0.111 55.967 56.048 0.051 0.000 1.175 167 H CB 0.094 29.877 29.762 0.035 0.000 1.485 167 H HN 0.169 nan 8.280 nan 0.000 0.543 168 L N 0.790 122.102 121.223 0.150 0.000 2.275 168 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 168 L C 1.048 178.096 176.870 0.297 0.000 1.119 168 L CA 1.129 56.095 54.840 0.210 0.000 0.790 168 L CB 0.117 42.333 42.059 0.261 0.000 0.919 168 L HN 0.256 nan 8.230 nan 0.000 0.443 169 R N -2.024 118.595 120.500 0.199 0.000 2.781 169 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 169 R C -0.102 176.250 176.300 0.086 0.000 1.025 169 R CA -0.869 55.347 56.100 0.194 0.000 0.914 169 R CB 1.127 31.536 30.300 0.182 0.000 1.236 169 R HN -0.246 nan 8.270 nan 0.000 0.465 170 R N -0.263 120.286 120.500 0.082 0.000 2.308 170 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 170 R C -0.247 176.065 176.300 0.020 0.000 0.898 170 R CA 0.587 56.717 56.100 0.050 0.000 1.046 170 R CB 0.064 30.401 30.300 0.061 0.000 1.026 170 R HN 0.687 nan 8.270 nan 0.000 0.512 171 D N -0.567 119.838 120.400 0.007 0.000 2.478 171 D HA -0.037 4.603 4.640 -0.000 0.000 0.274 171 D C 0.947 177.226 176.300 -0.036 0.000 1.234 171 D CA -0.326 53.666 54.000 -0.013 0.000 1.069 171 D CB 0.346 41.138 40.800 -0.014 0.000 1.113 171 D HN -0.112 nan 8.370 nan 0.000 0.571 172 S N -1.371 114.307 115.700 -0.037 0.000 2.547 172 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 172 S C 1.225 175.790 174.600 -0.059 0.000 0.980 172 S CA 0.449 58.625 58.200 -0.040 0.000 0.941 172 S CB -0.427 62.756 63.200 -0.029 0.000 0.763 172 S HN 0.434 nan 8.310 nan 0.000 0.532 173 K N 1.883 122.230 120.400 -0.090 0.000 2.459 173 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 173 K C 2.048 178.568 176.600 -0.133 0.000 1.030 173 K CA 0.623 56.834 56.287 -0.127 0.000 1.026 173 K CB -0.014 32.366 32.500 -0.199 0.000 0.809 173 K HN 0.681 nan 8.250 nan 0.000 0.504 174 K N 1.065 121.402 120.400 -0.106 0.000 2.152 174 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 174 K C 1.043 177.607 176.600 -0.061 0.000 1.048 174 K CA 1.597 57.831 56.287 -0.089 0.000 0.933 174 K CB -0.103 32.349 32.500 -0.080 0.000 0.721 174 K HN 0.173 nan 8.250 nan 0.000 0.447 175 E N 0.712 120.884 120.200 -0.047 0.000 2.472 175 E HA -0.019 4.331 4.350 -0.000 0.000 0.200 175 E C 0.614 177.222 176.600 0.013 0.000 1.046 175 E CA 0.570 56.959 56.400 -0.018 0.000 0.871 175 E CB 0.202 29.892 29.700 -0.017 0.000 0.806 175 E HN 0.330 nan 8.360 nan 0.000 0.533 176 S N -0.145 115.556 115.700 0.001 0.000 2.568 176 S HA 0.110 4.580 4.470 -0.000 0.000 0.232 176 S C 0.107 174.764 174.600 0.095 0.000 0.975 176 S CA -0.407 57.820 58.200 0.045 0.000 0.949 176 S CB 0.327 63.531 63.200 0.006 0.000 0.829 176 S HN 0.187 nan 8.310 nan 0.000 0.479 177 C N 2.803 122.143 119.300 0.066 0.000 2.405 177 C HA 0.839 5.299 4.460 -0.000 0.000 0.365 177 C C -0.093 175.051 174.990 0.255 0.000 1.233 177 C CA -0.952 58.114 59.018 0.080 0.000 2.230 177 C CB -0.744 27.004 27.740 0.013 0.000 2.443 177 C HN 0.619 nan 8.230 nan 0.000 0.556 178 F N 0.509 120.533 119.950 0.123 0.000 2.686 178 F HA 0.789 5.316 4.527 -0.000 0.000 0.311 178 F C -0.918 175.008 175.800 0.210 0.000 1.128 178 F CA -0.913 57.176 58.000 0.148 0.000 0.946 178 F CB 1.137 40.221 39.000 0.140 0.000 1.336 178 F HN 0.658 nan 8.300 nan 0.000 0.457 179 E N 1.724 122.090 120.200 0.276 0.000 2.408 179 E HA 0.687 5.037 4.350 -0.000 0.000 0.275 179 E C -2.164 174.615 176.600 0.298 0.000 0.935 179 E CA -1.170 55.322 56.400 0.154 0.000 0.775 179 E CB 2.978 32.713 29.700 0.058 0.000 1.277 179 E HN 0.787 nan 8.360 nan 0.000 0.455 180 L N 1.805 123.187 121.223 0.265 0.000 2.305 180 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 180 L C -0.580 176.536 176.870 0.409 0.000 1.013 180 L CA -0.433 54.625 54.840 0.362 0.000 0.819 180 L CB 1.875 44.103 42.059 0.282 0.000 1.227 180 L HN 0.808 nan 8.230 nan 0.000 0.417 181 T N -0.660 114.126 114.554 0.386 0.000 2.893 181 T HA 0.690 5.040 4.350 -0.000 0.000 0.291 181 T C -0.577 174.084 174.700 -0.066 0.000 1.028 181 T CA -0.778 61.419 62.100 0.162 0.000 0.995 181 T CB 2.095 70.998 68.868 0.058 0.000 1.051 181 T HN 0.411 nan 8.240 nan 0.000 0.470 182 S N 0.583 116.087 115.700 -0.327 0.000 2.569 182 S HA 0.328 4.798 4.470 -0.000 0.000 0.280 182 S C 0.683 175.129 174.600 -0.256 0.000 1.111 182 S CA -0.687 57.208 58.200 -0.508 0.000 0.887 182 S CB 2.027 64.564 63.200 -1.106 0.000 1.095 182 S HN 0.797 nan 8.310 nan 0.000 0.476 183 Q N 0.870 120.559 119.800 -0.186 0.000 2.297 183 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 183 Q C 0.014 175.946 176.000 -0.113 0.000 0.962 183 Q CA 1.102 56.834 55.803 -0.117 0.000 0.879 183 Q CB 0.083 28.772 28.738 -0.081 0.000 0.947 183 Q HN 0.652 nan 8.270 nan 0.000 0.462 184 D N -0.886 119.431 120.400 -0.139 0.000 2.500 184 D HA 0.192 4.832 4.640 -0.000 0.000 0.217 184 D C 0.112 176.359 176.300 -0.087 0.000 1.159 184 D CA 0.168 54.112 54.000 -0.093 0.000 0.828 184 D CB 1.006 41.767 40.800 -0.065 0.000 1.039 184 D HN 0.034 nan 8.370 nan 0.000 0.512 185 R N 0.557 120.974 120.500 -0.137 0.000 2.764 185 R HA 0.366 4.706 4.340 -0.000 0.000 0.270 185 R C -0.206 176.028 176.300 -0.110 0.000 1.014 185 R CA -0.882 55.173 56.100 -0.076 0.000 0.904 185 R CB 2.381 32.693 30.300 0.021 0.000 1.236 185 R HN -0.060 nan 8.270 nan 0.000 0.466 186 R N 0.067 120.504 120.500 -0.105 0.000 2.784 186 R HA 0.095 4.435 4.340 -0.000 0.000 0.266 186 R C -0.222 175.894 176.300 -0.308 0.000 1.044 186 R CA 0.004 55.957 56.100 -0.245 0.000 1.151 186 R CB 0.080 30.169 30.300 -0.350 0.000 1.037 186 R HN 0.643 nan 8.270 nan 0.000 0.478 187 T N -0.504 113.834 114.554 -0.360 0.000 2.913 187 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 187 T C -0.700 173.591 174.700 -0.682 0.000 1.008 187 T CA -0.533 61.388 62.100 -0.299 0.000 1.067 187 T CB 0.592 69.345 68.868 -0.192 0.000 0.996 187 T HN 0.534 nan 8.240 nan 0.000 0.513 188 Y N -0.049 120.064 120.300 -0.312 0.000 2.361 188 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 188 Y C 0.250 175.698 175.900 -0.753 0.000 0.965 188 Y CA -1.010 56.729 58.100 -0.603 0.000 1.091 188 Y CB 1.915 40.006 38.460 -0.616 0.000 1.182 188 Y HN 0.704 nan 8.280 nan 0.000 0.450 189 E N 3.828 123.552 120.200 -0.793 0.000 2.176 189 E HA 0.565 4.915 4.350 -0.000 0.000 0.267 189 E C -1.500 174.667 176.600 -0.722 0.000 0.893 189 E CA -0.618 55.430 56.400 -0.587 0.000 0.761 189 E CB 1.811 31.306 29.700 -0.342 0.000 1.133 189 E HN 0.416 nan 8.360 nan 0.000 0.409 190 F N 0.335 120.151 119.950 -0.223 0.000 2.593 190 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 190 F C 0.135 175.740 175.800 -0.325 0.000 1.060 190 F CA -0.840 56.959 58.000 -0.336 0.000 0.940 190 F CB 2.449 40.816 39.000 -1.055 0.000 1.268 190 F HN 0.149 nan 8.300 nan 0.000 0.475 191 T N 1.486 115.971 114.554 -0.115 0.000 2.841 191 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 191 T C -0.354 174.313 174.700 -0.055 0.000 0.991 191 T CA -0.634 61.323 62.100 -0.238 0.000 0.966 191 T CB 1.577 70.086 68.868 -0.599 0.000 0.962 191 T HN 0.743 nan 8.240 nan 0.000 0.438 192 A N 1.875 124.733 122.820 0.065 0.000 2.242 192 A HA 0.650 4.969 4.320 -0.000 0.000 0.304 192 A C 1.675 179.299 177.584 0.067 0.000 1.100 192 A CA -0.250 51.862 52.037 0.125 0.000 0.860 192 A CB 0.016 19.167 19.000 0.251 0.000 1.168 192 A HN 0.899 nan 8.150 nan 0.000 0.503 193 T N -1.724 112.888 114.554 0.096 0.000 3.035 193 T HA 0.178 4.528 4.350 -0.000 0.000 0.268 193 T C 0.680 175.406 174.700 0.043 0.000 1.109 193 T CA 1.113 63.250 62.100 0.062 0.000 1.119 193 T CB -0.703 68.215 68.868 0.083 0.000 0.900 193 T HN 1.628 nan 8.240 nan 0.000 0.503 194 S N -0.511 115.224 115.700 0.059 0.000 2.615 194 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 194 S C -2.913 171.717 174.600 0.051 0.000 1.161 194 S CA -1.308 56.916 58.200 0.040 0.000 0.817 194 S CB 1.575 64.795 63.200 0.033 0.000 1.131 194 S HN -0.132 nan 8.310 nan 0.000 0.467 195 P HA 0.046 nan 4.420 nan 0.000 0.217 195 P C 1.576 178.897 177.300 0.035 0.000 1.150 195 P CA 2.022 65.145 63.100 0.037 0.000 0.832 195 P CB -0.181 31.531 31.700 0.020 0.000 0.787 196 A N -0.100 122.733 122.820 0.023 0.000 1.933 196 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 196 A C 2.231 179.822 177.584 0.012 0.000 1.175 196 A CA 1.476 53.518 52.037 0.008 0.000 0.628 196 A CB -1.049 17.950 19.000 -0.002 0.000 0.814 196 A HN 0.051 nan 8.150 nan 0.000 0.444 197 E N -0.065 120.164 120.200 0.048 0.000 2.072 197 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 197 E C 2.380 179.080 176.600 0.166 0.000 0.985 197 E CA 1.144 57.599 56.400 0.091 0.000 0.801 197 E CB -0.563 29.224 29.700 0.144 0.000 0.750 197 E HN 0.546 nan 8.360 nan 0.000 0.452 198 A N 1.551 124.459 122.820 0.145 0.000 1.883 198 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 198 A C 2.189 179.713 177.584 -0.100 0.000 1.186 198 A CA 1.548 53.630 52.037 0.075 0.000 0.624 198 A CB -0.491 18.627 19.000 0.196 0.000 0.822 198 A HN 0.125 nan 8.150 nan 0.000 0.444 199 R N -0.865 119.618 120.500 -0.028 0.000 2.105 199 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 199 R C 1.911 178.160 176.300 -0.085 0.000 1.135 199 R CA 1.632 57.703 56.100 -0.048 0.000 0.967 199 R CB -0.411 29.877 30.300 -0.020 0.000 0.861 199 R HN 0.656 nan 8.270 nan 0.000 0.442 200 D N -0.516 119.827 120.400 -0.095 0.000 2.123 200 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 200 D C 1.550 177.714 176.300 -0.226 0.000 0.976 200 D CA 0.949 54.852 54.000 -0.162 0.000 0.831 200 D CB -0.031 40.647 40.800 -0.203 0.000 0.974 200 D HN 0.159 nan 8.370 nan 0.000 0.469 201 W N 0.183 121.284 121.300 -0.332 0.000 2.333 201 W HA -0.183 4.476 4.660 -0.000 0.000 0.316 201 W C 2.548 178.815 176.519 -0.419 0.000 1.215 201 W CA 0.869 57.943 57.345 -0.451 0.000 1.278 201 W CB -0.810 28.144 29.460 -0.843 0.000 1.154 201 W HN -0.137 nan 8.180 nan 0.000 0.486 202 V N 0.375 120.136 119.914 -0.256 0.000 2.295 202 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 202 V C 1.829 177.917 176.094 -0.010 0.000 1.049 202 V CA 2.262 64.494 62.300 -0.115 0.000 1.024 202 V CB -0.898 30.872 31.823 -0.089 0.000 0.648 202 V HN 0.078 nan 8.190 nan 0.000 0.447 203 D N -0.652 119.727 120.400 -0.036 0.000 2.117 203 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 203 D C 2.390 178.699 176.300 0.015 0.000 0.987 203 D CA 1.015 55.011 54.000 -0.007 0.000 0.829 203 D CB -0.259 40.514 40.800 -0.044 0.000 0.961 203 D HN 0.378 nan 8.370 nan 0.000 0.460 204 Q N 0.158 119.933 119.800 -0.041 0.000 2.079 204 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 204 Q C 2.625 178.676 176.000 0.085 0.000 0.974 204 Q CA 0.608 56.395 55.803 -0.027 0.000 0.840 204 Q CB -0.256 28.387 28.738 -0.158 0.000 0.898 204 Q HN 0.422 nan 8.270 nan 0.000 0.430 205 I N 0.378 121.008 120.570 0.100 0.000 2.315 205 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 205 I C 2.565 178.776 176.117 0.155 0.000 1.117 205 I CA 0.898 62.293 61.300 0.158 0.000 1.404 205 I CB -0.282 37.850 38.000 0.220 0.000 1.071 205 I HN 0.122 nan 8.210 nan 0.000 0.419 206 S N 0.755 116.541 115.700 0.143 0.000 2.382 206 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 206 S C 2.056 176.744 174.600 0.147 0.000 1.027 206 S CA 1.355 59.636 58.200 0.135 0.000 0.991 206 S CB -0.408 62.863 63.200 0.117 0.000 0.823 206 S HN 0.429 nan 8.310 nan 0.000 0.469 207 F N 2.059 122.023 119.950 0.023 0.000 2.134 207 F HA 0.046 4.572 4.527 -0.000 0.000 0.299 207 F C 1.814 177.629 175.800 0.025 0.000 1.097 207 F CA 1.368 59.377 58.000 0.015 0.000 1.264 207 F CB -0.349 38.648 39.000 -0.006 0.000 1.001 207 F HN 0.194 nan 8.300 nan 0.000 0.479 208 L N -0.467 120.814 121.223 0.097 0.000 2.083 208 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 208 L C 2.337 179.192 176.870 -0.024 0.000 1.083 208 L CA 1.066 55.916 54.840 0.017 0.000 0.752 208 L CB -0.765 41.350 42.059 0.093 0.000 0.899 208 L HN 0.195 nan 8.230 nan 0.000 0.433 209 L N -0.521 120.716 121.223 0.023 0.000 2.313 209 L HA -0.119 4.220 4.340 -0.000 0.000 0.214 209 L C 2.404 179.264 176.870 -0.016 0.000 1.119 209 L CA 0.724 55.589 54.840 0.042 0.000 0.809 209 L CB -0.341 41.777 42.059 0.099 0.000 0.933 209 L HN 0.185 nan 8.230 nan 0.000 0.449 210 K N 0.018 120.365 120.400 -0.089 0.000 2.281 210 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 210 K C 0.899 177.430 176.600 -0.114 0.000 1.046 210 K CA 1.471 57.689 56.287 -0.115 0.000 0.938 210 K CB 0.005 32.394 32.500 -0.185 0.000 0.737 210 K HN 0.306 nan 8.250 nan 0.000 0.458 211 D N -1.564 118.761 120.400 -0.125 0.000 2.455 211 D HA 0.161 4.801 4.640 -0.000 0.000 0.228 211 D C -0.736 175.547 176.300 -0.028 0.000 1.070 211 D CA 0.131 54.089 54.000 -0.070 0.000 0.881 211 D CB 0.696 41.448 40.800 -0.080 0.000 1.087 211 D HN -0.167 nan 8.370 nan 0.000 0.498 212 L N 0.000 121.210 121.223 -0.021 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 212 L CA 0.000 54.855 54.840 0.026 0.000 0.813 212 L CB 0.000 42.084 42.059 0.041 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502