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 3luq_1_A DATA FIRST_RESID 87 DATA SEQUENCE SDERLRLFTE HAPAALAXFD REXRYLAVSR RWREDYGLGD GDILGXSHYD DATA SEQUENCE IFPEIGEEWK SVHRRGLAGE VIRVEEDCFV RXXGRTQWLR WEVRPWYEGE DATA SEQUENCE GRVGGVVIFT EDIT 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.605 174.600 0.008 0.000 1.055 87 S CA 0.000 58.249 58.200 0.081 0.000 1.107 87 S CB 0.000 63.340 63.200 0.234 0.000 0.593 88 D N 2.038 122.350 120.400 -0.146 0.000 2.456 88 D HA 0.484 5.138 4.640 0.023 0.000 0.219 88 D C 0.784 176.964 176.300 -0.200 0.000 1.126 88 D CA -0.011 53.887 54.000 -0.170 0.000 0.890 88 D CB 1.277 41.897 40.800 -0.299 0.000 1.025 88 D HN 0.002 nan 8.370 nan 0.000 0.511 89 E N 2.681 122.818 120.200 -0.106 0.000 2.110 89 E HA -0.162 4.202 4.350 0.023 0.000 0.193 89 E C 1.882 178.436 176.600 -0.078 0.000 0.988 89 E CA 0.909 57.258 56.400 -0.086 0.000 0.804 89 E CB 0.067 29.739 29.700 -0.047 0.000 0.745 89 E HN 0.519 nan 8.360 nan 0.000 0.458 90 R N 0.219 120.675 120.500 -0.072 0.000 2.081 90 R HA -0.125 4.229 4.340 0.023 0.000 0.235 90 R C 2.201 178.471 176.300 -0.051 0.000 1.131 90 R CA 1.396 57.464 56.100 -0.054 0.000 0.960 90 R CB -0.598 29.665 30.300 -0.063 0.000 0.856 90 R HN 0.262 nan 8.270 nan 0.000 0.436 91 L N 0.710 121.861 121.223 -0.120 0.000 2.093 91 L HA -0.152 4.202 4.340 0.023 0.000 0.208 91 L C 3.346 180.153 176.870 -0.105 0.000 1.085 91 L CA 1.947 56.708 54.840 -0.132 0.000 0.755 91 L CB -0.534 41.342 42.059 -0.307 0.000 0.904 91 L HN 0.375 nan 8.230 nan 0.000 0.435 92 R N -0.183 120.214 120.500 -0.172 0.000 2.081 92 R HA -0.182 4.172 4.340 0.023 0.000 0.235 92 R C 1.956 178.228 176.300 -0.047 0.000 1.131 92 R CA 1.778 57.786 56.100 -0.153 0.000 0.960 92 R CB -1.552 28.650 30.300 -0.165 0.000 0.856 92 R HN 0.285 nan 8.270 nan 0.000 0.436 93 L N -0.562 120.667 121.223 0.011 0.000 2.046 93 L HA 0.052 4.406 4.340 0.023 0.000 0.208 93 L C 2.316 179.290 176.870 0.175 0.000 1.077 93 L CA 1.901 56.800 54.840 0.100 0.000 0.747 93 L CB -0.599 41.501 42.059 0.068 0.000 0.896 93 L HN 0.461 nan 8.230 nan 0.000 0.432 94 F N -0.254 119.683 119.950 -0.021 0.000 2.134 94 F HA -0.224 4.317 4.527 0.024 0.000 0.299 94 F C 2.697 178.495 175.800 -0.003 0.000 1.097 94 F CA 2.032 60.025 58.000 -0.013 0.000 1.264 94 F CB -0.739 38.231 39.000 -0.050 0.000 1.001 94 F HN 0.260 nan 8.300 nan 0.000 0.479 95 T N -1.318 113.215 114.554 -0.036 0.000 2.867 95 T HA -0.164 4.200 4.350 0.023 0.000 0.268 95 T C 1.772 176.376 174.700 -0.159 0.000 1.057 95 T CA 1.768 63.771 62.100 -0.162 0.000 1.136 95 T CB -0.464 68.327 68.868 -0.129 0.000 0.874 95 T HN 0.474 nan 8.240 nan 0.000 0.466 96 E N -0.240 119.891 120.200 -0.114 0.000 2.153 96 E HA -0.105 4.259 4.350 0.023 0.000 0.194 96 E C 1.863 178.317 176.600 -0.244 0.000 0.988 96 E CA 1.069 57.365 56.400 -0.173 0.000 0.811 96 E CB -0.047 29.553 29.700 -0.168 0.000 0.746 96 E HN 0.653 nan 8.360 nan 0.000 0.466 97 H N -0.981 118.011 119.070 -0.130 0.000 2.549 97 H HA 0.342 4.912 4.556 0.023 0.000 0.279 97 H C -0.007 175.228 175.328 -0.155 0.000 1.018 97 H CA 0.017 55.996 56.048 -0.114 0.000 1.175 97 H CB 0.415 30.124 29.762 -0.088 0.000 1.485 97 H HN 0.026 nan 8.280 nan 0.000 0.543 98 A N 2.770 125.506 122.820 -0.140 0.000 2.477 98 A HA 0.116 4.450 4.320 0.023 0.000 0.246 98 A C -0.848 176.704 177.584 -0.055 0.000 1.078 98 A CA -0.967 50.961 52.037 -0.182 0.000 0.770 98 A CB 0.474 19.323 19.000 -0.250 0.000 1.011 98 A HN 0.127 nan 8.150 nan 0.000 0.494 99 P HA -0.028 nan 4.420 nan 0.000 0.219 99 P C 0.726 178.071 177.300 0.076 0.000 1.150 99 P CA 1.708 64.822 63.100 0.024 0.000 0.814 99 P CB 0.108 31.821 31.700 0.022 0.000 0.787 100 A N 0.123 123.009 122.820 0.109 0.000 2.274 100 A HA 0.649 4.983 4.320 0.023 0.000 0.297 100 A C 0.008 177.760 177.584 0.281 0.000 1.191 100 A CA -0.220 51.955 52.037 0.231 0.000 0.889 100 A CB -0.004 19.213 19.000 0.361 0.000 1.294 100 A HN 0.126 nan 8.150 nan 0.000 0.506 101 A N 0.095 123.143 122.820 0.380 0.000 2.343 101 A HA 0.587 4.921 4.320 0.023 0.000 0.305 101 A C -0.503 177.469 177.584 0.647 0.000 1.308 101 A CA -0.033 52.283 52.037 0.465 0.000 0.949 101 A CB -0.541 18.681 19.000 0.371 0.000 1.148 101 A HN 0.717 nan 8.150 nan 0.000 0.545 102 L N 1.980 123.484 121.223 0.468 0.000 2.422 102 L HA 0.825 5.179 4.340 0.023 0.000 0.264 102 L C -0.001 176.686 176.870 -0.305 0.000 0.984 102 L CA -0.450 54.514 54.840 0.207 0.000 0.819 102 L CB 2.238 44.355 42.059 0.097 0.000 1.330 102 L HN 0.815 nan 8.230 nan 0.000 0.410 106 D N 0.210 120.747 120.400 0.229 0.000 2.478 106 D HA 0.320 4.974 4.640 0.023 0.000 0.269 106 D C 0.835 177.154 176.300 0.033 0.000 1.232 106 D CA -0.470 53.623 54.000 0.156 0.000 1.059 106 D CB 0.589 41.460 40.800 0.118 0.000 1.104 106 D HN 0.532 nan 8.370 nan 0.000 0.566 107 R N -0.767 119.713 120.500 -0.033 0.000 2.241 107 R HA 0.002 4.356 4.340 0.023 0.000 0.224 107 R C 0.349 176.632 176.300 -0.029 0.000 1.101 107 R CA 0.885 56.946 56.100 -0.066 0.000 0.995 107 R CB -0.072 30.182 30.300 -0.078 0.000 0.870 107 R HN 0.559 nan 8.270 nan 0.000 0.463 111 Y N 1.798 122.108 120.300 0.017 0.000 2.632 111 Y HA -0.019 4.547 4.550 0.026 0.000 0.329 111 Y C 1.118 176.881 175.900 -0.229 0.000 1.174 111 Y CA 0.244 58.186 58.100 -0.264 0.000 1.469 111 Y CB 0.491 38.812 38.460 -0.230 0.000 1.242 111 Y HN 0.431 nan 8.280 nan 0.000 0.540 112 L N 2.827 123.918 121.223 -0.221 0.000 2.388 112 L HA 0.422 4.776 4.340 0.023 0.000 0.209 112 L C 0.639 177.389 176.870 -0.201 0.000 1.061 112 L CA 0.502 55.242 54.840 -0.168 0.000 0.834 112 L CB -0.355 41.593 42.059 -0.183 0.000 1.029 112 L HN 0.656 nan 8.230 nan 0.000 0.473 113 A N -1.075 121.570 122.820 -0.291 0.000 2.574 113 A HA 0.732 5.066 4.320 0.023 0.000 0.297 113 A C -1.562 175.835 177.584 -0.311 0.000 1.062 113 A CA -0.459 51.423 52.037 -0.258 0.000 0.686 113 A CB 1.563 20.413 19.000 -0.250 0.000 1.285 113 A HN -0.165 nan 8.150 nan 0.000 0.403 114 V N 0.591 120.357 119.914 -0.247 0.000 2.760 114 V HA 0.764 4.898 4.120 0.023 0.000 0.309 114 V C 0.483 176.485 176.094 -0.154 0.000 1.077 114 V CA -0.340 61.804 62.300 -0.259 0.000 0.910 114 V CB 1.336 33.030 31.823 -0.215 0.000 1.008 114 V HN 1.379 nan 8.190 nan 0.000 0.424 115 S N 3.206 118.854 115.700 -0.087 0.000 2.614 115 S HA 0.563 5.047 4.470 0.023 0.000 0.265 115 S C 1.448 176.088 174.600 0.066 0.000 1.303 115 S CA 0.384 58.579 58.200 -0.007 0.000 1.000 115 S CB 1.535 64.762 63.200 0.045 0.000 0.935 115 S HN 1.382 nan 8.310 nan 0.000 0.551 116 R N 1.053 121.575 120.500 0.036 0.000 2.081 116 R HA -0.001 4.353 4.340 0.023 0.000 0.235 116 R C 2.832 179.203 176.300 0.118 0.000 1.131 116 R CA 2.405 58.537 56.100 0.055 0.000 0.960 116 R CB -2.286 28.025 30.300 0.019 0.000 0.856 116 R HN 0.998 nan 8.270 nan 0.000 0.436 117 R N -0.367 120.218 120.500 0.142 0.000 2.096 117 R HA -0.092 4.262 4.340 0.023 0.000 0.235 117 R C 2.219 178.664 176.300 0.242 0.000 1.127 117 R CA 1.667 57.865 56.100 0.163 0.000 0.968 117 R CB -1.651 28.745 30.300 0.160 0.000 0.861 117 R HN 0.847 nan 8.270 nan 0.000 0.440 118 W N 1.381 122.758 121.300 0.128 0.000 2.358 118 W HA -0.124 4.548 4.660 0.021 0.000 0.303 118 W C 2.014 178.655 176.519 0.203 0.000 1.208 118 W CA 1.697 59.157 57.345 0.192 0.000 1.274 118 W CB -0.248 29.244 29.460 0.054 0.000 1.138 118 W HN 0.334 nan 8.180 nan 0.000 0.515 119 R N 0.095 120.834 120.500 0.398 0.000 2.073 119 R HA -0.166 4.188 4.340 0.023 0.000 0.234 119 R C 2.215 178.629 176.300 0.191 0.000 1.134 119 R CA 1.972 58.229 56.100 0.262 0.000 0.952 119 R CB -0.521 29.855 30.300 0.127 0.000 0.850 119 R HN 0.235 nan 8.270 nan 0.000 0.433 120 E N 0.268 120.554 120.200 0.144 0.000 2.028 120 E HA -0.172 4.192 4.350 0.023 0.000 0.191 120 E C 1.604 178.242 176.600 0.063 0.000 0.988 120 E CA 1.261 57.714 56.400 0.089 0.000 0.799 120 E CB -0.030 29.709 29.700 0.065 0.000 0.755 120 E HN 0.256 nan 8.360 nan 0.000 0.447 121 D N -0.227 120.207 120.400 0.058 0.000 2.144 121 D HA -0.141 4.513 4.640 0.023 0.000 0.199 121 D C 1.127 177.308 176.300 -0.198 0.000 0.984 121 D CA 1.112 55.066 54.000 -0.078 0.000 0.834 121 D CB -0.079 40.653 40.800 -0.114 0.000 0.955 121 D HN 0.243 nan 8.370 nan 0.000 0.465 122 Y N -0.392 119.814 120.300 -0.157 0.000 2.457 122 Y HA 0.299 4.863 4.550 0.023 0.000 0.263 122 Y C 1.617 177.572 175.900 0.093 0.000 1.164 122 Y CA 0.117 58.160 58.100 -0.095 0.000 1.274 122 Y CB 0.307 38.707 38.460 -0.099 0.000 1.097 122 Y HN -0.045 nan 8.280 nan 0.000 0.523 123 G N 0.576 109.474 108.800 0.163 0.000 2.305 123 G HA2 -0.308 3.666 3.960 0.023 0.000 0.287 123 G HA3 -0.308 3.666 3.960 0.023 0.000 0.287 123 G C 0.732 175.735 174.900 0.172 0.000 1.036 123 G CA 0.437 45.620 45.100 0.138 0.000 0.887 123 G HN 0.296 nan 8.290 nan 0.000 0.505 124 L N -0.115 121.218 121.223 0.184 0.000 2.141 124 L HA 0.364 4.718 4.340 0.023 0.000 0.209 124 L C 2.203 179.094 176.870 0.035 0.000 1.094 124 L CA 2.305 57.210 54.840 0.108 0.000 0.763 124 L CB -1.350 40.761 42.059 0.087 0.000 0.908 124 L HN 1.713 nan 8.230 nan 0.000 0.437 125 G N -0.705 108.118 108.800 0.039 0.000 2.698 125 G HA2 -0.217 3.757 3.960 0.023 0.000 0.225 125 G HA3 -0.217 3.757 3.960 0.023 0.000 0.225 125 G C -0.124 174.773 174.900 -0.006 0.000 1.345 125 G CA -0.073 45.035 45.100 0.013 0.000 0.871 125 G HN 0.170 nan 8.290 nan 0.000 0.540 126 D N 0.791 121.182 120.400 -0.015 0.000 2.462 126 D HA 0.343 4.997 4.640 0.023 0.000 0.221 126 D C 1.376 177.654 176.300 -0.036 0.000 1.173 126 D CA 0.737 54.722 54.000 -0.025 0.000 0.831 126 D CB 0.460 41.249 40.800 -0.017 0.000 1.001 126 D HN 0.717 nan 8.370 nan 0.000 0.499 127 G N 0.373 109.148 108.800 -0.042 0.000 2.508 127 G HA2 0.098 4.072 3.960 0.023 0.000 0.278 127 G HA3 0.098 4.072 3.960 0.023 0.000 0.278 127 G C -0.388 174.475 174.900 -0.062 0.000 1.389 127 G CA -0.266 44.807 45.100 -0.045 0.000 1.050 127 G HN -0.055 nan 8.290 nan 0.000 0.522 128 D N -0.784 119.581 120.400 -0.058 0.000 2.347 128 D HA 0.268 4.922 4.640 0.023 0.000 0.235 128 D C 1.075 177.325 176.300 -0.082 0.000 1.149 128 D CA -0.535 53.425 54.000 -0.067 0.000 0.850 128 D CB 0.686 41.457 40.800 -0.048 0.000 1.061 128 D HN 0.223 nan 8.370 nan 0.000 0.487 129 I N 1.174 121.669 120.570 -0.126 0.000 4.018 129 I HA 0.303 4.487 4.170 0.023 0.000 0.337 129 I C -0.117 175.927 176.117 -0.121 0.000 1.327 129 I CA -0.433 60.769 61.300 -0.163 0.000 1.100 129 I CB -0.086 37.731 38.000 -0.305 0.000 1.025 129 I HN 0.145 nan 8.210 nan 0.000 0.396 130 L N 3.258 124.429 121.223 -0.086 0.000 2.490 130 L HA 0.563 4.917 4.340 0.023 0.000 0.274 130 L C 1.042 177.920 176.870 0.014 0.000 1.201 130 L CA 1.165 55.989 54.840 -0.025 0.000 0.869 130 L CB -0.445 41.586 42.059 -0.046 0.000 1.123 130 L HN 0.644 nan 8.230 nan 0.000 0.484 134 H N 3.745 122.783 119.070 -0.054 0.000 2.387 134 H HA 0.042 4.612 4.556 0.024 0.000 0.299 134 H C 1.120 176.497 175.328 0.081 0.000 1.090 134 H CA 2.691 58.733 56.048 -0.010 0.000 1.332 134 H CB -0.117 29.427 29.762 -0.363 0.000 1.386 134 H HN 0.706 nan 8.280 nan 0.000 0.516 135 Y N 0.485 120.801 120.300 0.027 0.000 2.242 135 Y HA -0.122 4.440 4.550 0.021 0.000 0.291 135 Y C 2.260 178.147 175.900 -0.020 0.000 1.137 135 Y CA 0.995 59.093 58.100 -0.003 0.000 1.181 135 Y CB -0.538 37.947 38.460 0.042 0.000 0.989 135 Y HN 0.314 nan 8.280 nan 0.000 0.527 136 D N -0.036 120.435 120.400 0.119 0.000 2.117 136 D HA -0.130 4.524 4.640 0.023 0.000 0.198 136 D C 2.268 178.539 176.300 -0.048 0.000 0.982 136 D CA 1.202 55.228 54.000 0.043 0.000 0.828 136 D CB -0.376 40.446 40.800 0.037 0.000 0.967 136 D HN 0.291 nan 8.370 nan 0.000 0.464 137 I N -0.355 120.124 120.570 -0.153 0.000 2.226 137 I HA -0.212 3.972 4.170 0.023 0.000 0.245 137 I C 0.270 176.073 176.117 -0.523 0.000 1.100 137 I CA 0.869 61.927 61.300 -0.404 0.000 1.374 137 I CB 0.037 37.677 38.000 -0.601 0.000 1.057 137 I HN -0.153 nan 8.210 nan 0.000 0.413 138 F N 0.995 120.918 119.950 -0.045 0.000 2.434 138 F HA 0.346 4.886 4.527 0.022 0.000 0.367 138 F C -1.953 173.835 175.800 -0.020 0.000 1.093 138 F CA -2.834 55.129 58.000 -0.061 0.000 1.085 138 F CB 0.353 39.265 39.000 -0.147 0.000 1.322 138 F HN -0.133 nan 8.300 nan 0.000 0.452 139 P HA 0.028 nan 4.420 nan 0.000 0.255 139 P C 0.497 177.827 177.300 0.050 0.000 1.248 139 P CA 0.525 63.673 63.100 0.080 0.000 0.807 139 P CB 0.152 31.884 31.700 0.054 0.000 1.150 140 E N -1.611 118.628 120.200 0.066 0.000 2.452 140 E HA 0.085 4.449 4.350 0.023 0.000 0.197 140 E C 0.832 177.428 176.600 -0.006 0.000 1.022 140 E CA -0.342 56.070 56.400 0.021 0.000 0.890 140 E CB -0.239 29.473 29.700 0.020 0.000 0.918 140 E HN 0.007 nan 8.360 nan 0.000 0.496 141 I N 3.111 123.684 120.570 0.005 0.000 2.775 141 I HA 0.035 4.219 4.170 0.023 0.000 0.290 141 I C 1.121 177.223 176.117 -0.025 0.000 1.203 141 I CA 0.460 61.749 61.300 -0.018 0.000 1.433 141 I CB 0.351 38.381 38.000 0.050 0.000 1.354 141 I HN 0.180 nan 8.210 nan 0.000 0.579 142 G N 5.571 114.387 108.800 0.026 0.000 2.634 142 G HA2 0.050 4.024 3.960 0.023 0.000 0.255 142 G HA3 0.050 4.024 3.960 0.023 0.000 0.255 142 G C 0.797 175.684 174.900 -0.022 0.000 1.205 142 G CA -0.301 44.808 45.100 0.015 0.000 0.884 142 G HN 0.712 nan 8.290 nan 0.000 0.549 143 E N 0.143 120.307 120.200 -0.060 0.000 2.268 143 E HA -0.094 4.270 4.350 0.023 0.000 0.195 143 E C 2.381 178.914 176.600 -0.112 0.000 0.995 143 E CA 0.864 57.210 56.400 -0.090 0.000 0.836 143 E CB 0.152 29.805 29.700 -0.078 0.000 0.763 143 E HN 0.722 nan 8.360 nan 0.000 0.491 144 E N -0.672 119.449 120.200 -0.131 0.000 2.051 144 E HA -0.184 4.180 4.350 0.023 0.000 0.192 144 E C 1.897 178.263 176.600 -0.390 0.000 0.991 144 E CA 1.239 57.486 56.400 -0.255 0.000 0.799 144 E CB -0.579 28.933 29.700 -0.314 0.000 0.748 144 E HN 0.297 nan 8.360 nan 0.000 0.449 145 W N 1.766 122.885 121.300 -0.302 0.000 2.388 145 W HA -0.026 4.649 4.660 0.025 0.000 0.294 145 W C 2.099 178.206 176.519 -0.686 0.000 1.212 145 W CA 0.741 57.775 57.345 -0.519 0.000 1.271 145 W CB 0.008 29.174 29.460 -0.490 0.000 1.126 145 W HN -0.054 nan 8.180 nan 0.000 0.535 146 K N 0.292 120.572 120.400 -0.200 0.000 2.097 146 K HA -0.160 4.174 4.320 0.023 0.000 0.206 146 K C 2.166 178.731 176.600 -0.059 0.000 1.049 146 K CA 1.814 58.029 56.287 -0.121 0.000 0.933 146 K CB -0.648 31.759 32.500 -0.154 0.000 0.717 146 K HN 0.208 nan 8.250 nan 0.000 0.442 147 S N 0.811 116.453 115.700 -0.096 0.000 2.368 147 S HA -0.096 4.388 4.470 0.023 0.000 0.224 147 S C 2.217 176.801 174.600 -0.026 0.000 1.029 147 S CA 1.070 59.237 58.200 -0.056 0.000 0.988 147 S CB -0.648 62.508 63.200 -0.073 0.000 0.838 147 S HN 0.006 nan 8.310 nan 0.000 0.462 148 V N 2.564 122.431 119.914 -0.078 0.000 2.295 148 V HA -0.193 3.941 4.120 0.023 0.000 0.246 148 V C 2.521 178.724 176.094 0.182 0.000 1.049 148 V CA 2.220 64.535 62.300 0.024 0.000 1.024 148 V CB -1.179 30.600 31.823 -0.073 0.000 0.648 148 V HN 0.664 nan 8.190 nan 0.000 0.447 149 H N -0.517 118.636 119.070 0.137 0.000 2.353 149 H HA -0.128 4.441 4.556 0.020 0.000 0.300 149 H C 2.634 178.006 175.328 0.073 0.000 1.090 149 H CA 1.367 57.483 56.048 0.113 0.000 1.327 149 H CB 0.035 29.876 29.762 0.132 0.000 1.383 149 H HN 0.244 nan 8.280 nan 0.000 0.508 150 R N 0.770 121.382 120.500 0.187 0.000 2.096 150 R HA -0.073 4.281 4.340 0.023 0.000 0.235 150 R C 2.417 178.761 176.300 0.073 0.000 1.127 150 R CA 1.020 57.183 56.100 0.104 0.000 0.968 150 R CB 0.046 30.387 30.300 0.070 0.000 0.861 150 R HN 0.245 nan 8.270 nan 0.000 0.440 151 R N -0.957 119.589 120.500 0.078 0.000 2.096 151 R HA -0.078 4.276 4.340 0.023 0.000 0.235 151 R C 2.283 178.626 176.300 0.072 0.000 1.127 151 R CA 1.390 57.530 56.100 0.066 0.000 0.968 151 R CB -0.420 29.922 30.300 0.071 0.000 0.861 151 R HN 0.329 nan 8.270 nan 0.000 0.440 152 G N 0.677 109.539 108.800 0.102 0.000 2.422 152 G HA2 -0.219 3.755 3.960 0.023 0.000 0.218 152 G HA3 -0.219 3.755 3.960 0.023 0.000 0.218 152 G C 1.280 176.187 174.900 0.011 0.000 1.146 152 G CA 0.474 45.625 45.100 0.085 0.000 0.769 152 G HN 0.170 nan 8.290 nan 0.000 0.547 153 L N 0.682 121.906 121.223 0.002 0.000 2.465 153 L HA 0.172 4.526 4.340 0.023 0.000 0.224 153 L C 2.682 179.520 176.870 -0.054 0.000 1.145 153 L CA 0.587 55.391 54.840 -0.061 0.000 0.834 153 L CB 0.087 42.122 42.059 -0.041 0.000 0.944 153 L HN 0.270 nan 8.230 nan 0.000 0.451 154 A N -0.642 122.172 122.820 -0.011 0.000 2.379 154 A HA 0.479 4.813 4.320 0.023 0.000 0.236 154 A C 1.584 179.180 177.584 0.020 0.000 1.272 154 A CA 0.505 52.544 52.037 0.003 0.000 0.886 154 A CB -0.213 18.797 19.000 0.017 0.000 0.962 154 A HN 0.426 nan 8.150 nan 0.000 0.504 155 G N -0.754 108.051 108.800 0.009 0.000 2.159 155 G HA2 -0.210 3.764 3.960 0.023 0.000 0.227 155 G HA3 -0.210 3.764 3.960 0.023 0.000 0.227 155 G C -0.047 174.902 174.900 0.081 0.000 0.986 155 G CA 0.244 45.380 45.100 0.061 0.000 0.651 155 G HN 0.653 nan 8.290 nan 0.000 0.523 156 E N 0.231 120.470 120.200 0.066 0.000 2.231 156 E HA 0.539 4.902 4.350 0.023 0.000 0.277 156 E C -0.174 176.484 176.600 0.097 0.000 0.999 156 E CA -0.685 55.762 56.400 0.079 0.000 0.827 156 E CB 1.494 31.237 29.700 0.071 0.000 1.101 156 E HN 0.064 nan 8.360 nan 0.000 0.393 157 V N 6.286 126.258 119.914 0.097 0.000 2.364 157 V HA 0.283 4.417 4.120 0.023 0.000 0.272 157 V C -0.110 176.043 176.094 0.097 0.000 1.036 157 V CA -0.318 62.047 62.300 0.108 0.000 0.880 157 V CB 0.687 32.567 31.823 0.096 0.000 0.991 157 V HN 0.530 nan 8.190 nan 0.000 0.460 158 I N 5.918 126.566 120.570 0.131 0.000 2.382 158 I HA 0.609 4.793 4.170 0.023 0.000 0.286 158 I C -0.041 176.080 176.117 0.006 0.000 1.002 158 I CA -0.386 60.970 61.300 0.094 0.000 1.135 158 I CB 1.485 39.606 38.000 0.202 0.000 1.288 158 I HN 0.548 nan 8.210 nan 0.000 0.448 159 R N 5.709 126.136 120.500 -0.122 0.000 2.532 159 R HA 0.757 5.111 4.340 0.023 0.000 0.297 159 R C -2.056 174.019 176.300 -0.375 0.000 0.984 159 R CA -0.514 55.457 56.100 -0.215 0.000 0.884 159 R CB 1.868 32.135 30.300 -0.056 0.000 1.182 159 R HN 0.436 nan 8.270 nan 0.000 0.442 160 V N 5.295 124.812 119.914 -0.661 0.000 2.376 160 V HA 0.203 4.337 4.120 0.023 0.000 0.287 160 V C 0.616 176.521 176.094 -0.315 0.000 1.015 160 V CA -0.658 61.313 62.300 -0.548 0.000 0.834 160 V CB 1.512 32.808 31.823 -0.878 0.000 1.001 160 V HN 0.907 nan 8.190 nan 0.000 0.428 161 E N 3.134 123.256 120.200 -0.129 0.000 2.051 161 E HA -0.062 4.302 4.350 0.023 0.000 0.192 161 E C 0.900 177.517 176.600 0.028 0.000 0.991 161 E CA 1.515 57.901 56.400 -0.024 0.000 0.799 161 E CB 0.308 30.011 29.700 0.005 0.000 0.748 161 E HN 0.888 nan 8.360 nan 0.000 0.449 162 E N 1.607 121.831 120.200 0.039 0.000 2.241 162 E HA 0.372 4.736 4.350 0.023 0.000 0.263 162 E C -1.427 175.262 176.600 0.148 0.000 0.882 162 E CA -0.623 55.850 56.400 0.122 0.000 0.769 162 E CB 1.815 31.597 29.700 0.136 0.000 1.185 162 E HN -0.070 nan 8.360 nan 0.000 0.415 163 D N 0.109 120.641 120.400 0.220 0.000 2.601 163 D HA 0.660 5.314 4.640 0.023 0.000 0.230 163 D C -0.754 175.649 176.300 0.172 0.000 1.106 163 D CA -0.497 53.644 54.000 0.236 0.000 0.873 163 D CB 1.809 42.843 40.800 0.389 0.000 1.515 163 D HN 0.784 nan 8.370 nan 0.000 0.468 164 C N 1.737 121.068 119.300 0.051 0.000 2.455 164 C HA 0.975 5.449 4.460 0.023 0.000 0.320 164 C C -0.552 174.414 174.990 -0.039 0.000 1.226 164 C CA -1.104 57.761 59.018 -0.254 0.000 1.569 164 C CB -0.398 27.124 27.740 -0.363 0.000 2.200 164 C HN 0.474 nan 8.230 nan 0.000 0.491 165 F N 0.752 120.545 119.950 -0.263 0.000 2.645 165 F HA 0.858 5.400 4.527 0.024 0.000 0.310 165 F C -1.552 174.133 175.800 -0.192 0.000 1.102 165 F CA -1.249 56.659 58.000 -0.154 0.000 0.952 165 F CB 1.067 40.041 39.000 -0.043 0.000 1.326 165 F HN 0.510 nan 8.300 nan 0.000 0.456 166 V N 2.643 122.531 119.914 -0.044 0.000 2.495 166 V HA 0.677 4.811 4.120 0.023 0.000 0.298 166 V C -0.263 175.870 176.094 0.064 0.000 1.031 166 V CA -0.948 61.243 62.300 -0.181 0.000 0.871 166 V CB 1.387 33.136 31.823 -0.124 0.000 0.988 166 V HN 0.891 nan 8.190 nan 0.000 0.432 171 R N 0.775 121.220 120.500 -0.091 0.000 2.707 171 R HA 0.733 5.087 4.340 0.023 0.000 0.270 171 R C 0.177 176.347 176.300 -0.216 0.000 1.083 171 R CA 0.796 56.830 56.100 -0.111 0.000 1.182 171 R CB -0.516 29.736 30.300 -0.079 0.000 1.084 171 R HN 0.200 nan 8.270 nan 0.000 0.528 172 T N 1.787 116.204 114.554 -0.229 0.000 2.902 172 T HA 0.447 4.811 4.350 0.023 0.000 0.283 172 T C -0.592 173.845 174.700 -0.438 0.000 1.009 172 T CA -0.353 61.480 62.100 -0.445 0.000 1.051 172 T CB 1.191 69.742 68.868 -0.528 0.000 0.999 172 T HN 0.514 nan 8.240 nan 0.000 0.474 173 Q N 1.294 120.664 119.800 -0.716 0.000 2.356 173 Q HA 0.303 4.657 4.340 0.023 0.000 0.270 173 Q C -1.291 174.470 176.000 -0.399 0.000 1.058 173 Q CA -0.532 55.002 55.803 -0.449 0.000 0.802 173 Q CB 2.415 30.716 28.738 -0.729 0.000 1.303 173 Q HN 0.645 nan 8.270 nan 0.000 0.444 174 W N 3.737 125.005 121.300 -0.053 0.000 2.551 174 W HA 0.524 5.197 4.660 0.022 0.000 0.330 174 W C -0.522 176.057 176.519 0.100 0.000 1.063 174 W CA -0.502 56.865 57.345 0.036 0.000 1.222 174 W CB 1.586 31.059 29.460 0.021 0.000 1.349 174 W HN 0.334 nan 8.180 nan 0.000 0.536 175 L N 2.705 124.133 121.223 0.341 0.000 2.393 175 L HA 0.558 4.912 4.340 0.023 0.000 0.260 175 L C -0.534 176.509 176.870 0.289 0.000 1.002 175 L CA -0.979 54.053 54.840 0.321 0.000 0.818 175 L CB 3.135 45.453 42.059 0.432 0.000 1.369 175 L HN 0.438 nan 8.230 nan 0.000 0.412 176 R N 3.083 123.722 120.500 0.232 0.000 2.599 176 R HA 0.616 4.970 4.340 0.023 0.000 0.295 176 R C -1.668 174.758 176.300 0.210 0.000 0.963 176 R CA -0.531 55.670 56.100 0.168 0.000 0.883 176 R CB 1.630 32.020 30.300 0.150 0.000 1.171 176 R HN 0.632 nan 8.270 nan 0.000 0.450 177 W N 2.343 123.717 121.300 0.124 0.000 3.167 177 W HA 0.547 5.219 4.660 0.019 0.000 0.324 177 W C -1.679 175.001 176.519 0.269 0.000 1.230 177 W CA -0.868 56.563 57.345 0.144 0.000 1.184 177 W CB 1.132 30.728 29.460 0.227 0.000 1.414 177 W HN 0.630 nan 8.180 nan 0.000 0.551 178 E N 1.402 121.985 120.200 0.639 0.000 2.292 178 E HA 0.548 4.912 4.350 0.023 0.000 0.272 178 E C -1.962 175.000 176.600 0.602 0.000 0.881 178 E CA -0.703 56.006 56.400 0.514 0.000 0.754 178 E CB 3.026 32.986 29.700 0.434 0.000 1.201 178 E HN 0.312 nan 8.360 nan 0.000 0.425 179 V N 4.936 125.174 119.914 0.540 0.000 2.531 179 V HA 0.629 4.763 4.120 0.023 0.000 0.301 179 V C -0.536 175.735 176.094 0.295 0.000 1.034 179 V CA -0.555 62.009 62.300 0.439 0.000 0.865 179 V CB 1.611 33.740 31.823 0.510 0.000 0.995 179 V HN 0.727 nan 8.190 nan 0.000 0.424 180 R N 4.719 125.358 120.500 0.231 0.000 2.710 180 R HA 0.639 4.993 4.340 0.023 0.000 0.270 180 R C -3.319 173.048 176.300 0.111 0.000 1.021 180 R CA -1.798 54.400 56.100 0.164 0.000 0.889 180 R CB 2.315 32.715 30.300 0.166 0.000 1.243 180 R HN 0.391 nan 8.270 nan 0.000 0.464 181 P HA 0.120 nan 4.420 nan 0.000 0.274 181 P C -0.729 176.505 177.300 -0.111 0.000 1.231 181 P CA -0.260 62.735 63.100 -0.174 0.000 0.790 181 P CB 0.545 32.024 31.700 -0.367 0.000 0.951 182 W N 2.357 123.493 121.300 -0.273 0.000 2.706 182 W HA 0.548 5.225 4.660 0.028 0.000 0.346 182 W C -2.171 174.155 176.519 -0.322 0.000 1.071 182 W CA -1.117 56.117 57.345 -0.185 0.000 1.206 182 W CB 0.395 29.814 29.460 -0.068 0.000 1.413 182 W HN 0.274 nan 8.180 nan 0.000 0.542 183 Y N 1.596 122.051 120.300 0.257 0.000 2.409 183 Y HA 0.231 4.786 4.550 0.008 0.000 0.343 183 Y C 0.588 176.590 175.900 0.169 0.000 0.973 183 Y CA -0.882 57.238 58.100 0.035 0.000 1.064 183 Y CB 1.919 40.404 38.460 0.041 0.000 1.207 183 Y HN 0.377 nan 8.280 nan 0.000 0.452 184 E N 0.759 121.054 120.200 0.159 0.000 2.392 184 E HA 0.125 4.489 4.350 0.023 0.000 0.256 184 E C 0.840 177.537 176.600 0.163 0.000 1.145 184 E CA 0.209 56.722 56.400 0.188 0.000 0.929 184 E CB 0.790 30.536 29.700 0.076 0.000 0.998 184 E HN 1.000 nan 8.360 nan 0.000 0.442 185 G N 0.886 109.762 108.800 0.128 0.000 2.470 185 G HA2 -0.300 3.674 3.960 0.023 0.000 0.220 185 G HA3 -0.300 3.674 3.960 0.023 0.000 0.220 185 G C 1.298 176.230 174.900 0.052 0.000 1.121 185 G CA 1.021 46.170 45.100 0.082 0.000 0.766 185 G HN 0.661 nan 8.290 nan 0.000 0.553 186 E N -0.135 120.096 120.200 0.052 0.000 2.502 186 E HA 0.358 4.722 4.350 0.023 0.000 0.194 186 E C 1.839 178.453 176.600 0.024 0.000 1.062 186 E CA 0.995 57.414 56.400 0.031 0.000 0.867 186 E CB -0.924 28.792 29.700 0.028 0.000 0.888 186 E HN 1.352 nan 8.360 nan 0.000 0.510 187 G N -2.013 106.808 108.800 0.035 0.000 2.176 187 G HA2 0.005 3.979 3.960 0.023 0.000 0.253 187 G HA3 0.005 3.979 3.960 0.023 0.000 0.253 187 G C 0.803 175.755 174.900 0.087 0.000 0.979 187 G CA 0.956 46.064 45.100 0.012 0.000 0.641 187 G HN 1.322 nan 8.290 nan 0.000 0.530 188 R N 0.138 120.697 120.500 0.098 0.000 2.490 188 R HA 0.805 5.159 4.340 0.023 0.000 0.278 188 R C 0.668 177.023 176.300 0.090 0.000 1.069 188 R CA 0.225 56.377 56.100 0.086 0.000 1.080 188 R CB 0.658 30.965 30.300 0.011 0.000 1.030 188 R HN 1.023 nan 8.270 nan 0.000 0.491 189 V N 1.756 121.645 119.914 -0.042 0.000 2.585 189 V HA 0.285 4.419 4.120 0.023 0.000 0.296 189 V C 1.715 177.483 176.094 -0.543 0.000 1.035 189 V CA 1.283 63.329 62.300 -0.423 0.000 1.084 189 V CB 1.360 32.954 31.823 -0.381 0.000 0.953 189 V HN 1.045 nan 8.190 nan 0.000 0.483 190 G N 2.489 110.668 108.800 -1.036 0.000 2.887 190 G HA2 0.570 4.544 3.960 0.023 0.000 0.211 190 G HA3 0.570 4.544 3.960 0.023 0.000 0.211 190 G C 0.491 174.607 174.900 -1.307 0.000 1.152 190 G CA 0.639 44.928 45.100 -1.351 0.000 0.769 190 G HN 1.261 nan 8.290 nan 0.000 0.541 191 G N -1.232 106.787 108.800 -1.302 0.000 2.368 191 G HA2 0.481 4.455 3.960 0.023 0.000 0.269 191 G HA3 0.481 4.455 3.960 0.023 0.000 0.269 191 G C -1.405 173.237 174.900 -0.430 0.000 1.291 191 G CA 0.213 44.952 45.100 -0.601 0.000 0.903 191 G HN 1.104 nan 8.290 nan 0.000 0.483 192 V N -2.749 117.203 119.914 0.063 0.000 3.102 192 V HA 0.937 5.071 4.120 0.023 0.000 0.312 192 V C -0.531 175.780 176.094 0.361 0.000 1.135 192 V CA -1.106 61.308 62.300 0.189 0.000 1.022 192 V CB 1.565 33.442 31.823 0.089 0.000 1.056 192 V HN 1.159 nan 8.190 nan 0.000 0.436 193 V N 2.778 122.859 119.914 0.278 0.000 2.495 193 V HA 0.605 4.739 4.120 0.023 0.000 0.298 193 V C -0.352 175.870 176.094 0.213 0.000 1.031 193 V CA -0.327 62.082 62.300 0.183 0.000 0.871 193 V CB 1.538 33.461 31.823 0.167 0.000 0.988 193 V HN 0.790 nan 8.190 nan 0.000 0.432 194 I N 4.786 125.462 120.570 0.177 0.000 2.509 194 I HA 0.538 4.722 4.170 0.023 0.000 0.293 194 I C -1.064 175.343 176.117 0.483 0.000 1.020 194 I CA -0.492 61.006 61.300 0.329 0.000 1.088 194 I CB 1.983 40.180 38.000 0.328 0.000 1.267 194 I HN 0.624 nan 8.210 nan 0.000 0.430 195 F N 5.407 125.610 119.950 0.420 0.000 2.529 195 F HA 0.703 5.242 4.527 0.020 0.000 0.320 195 F C -0.466 175.613 175.800 0.465 0.000 1.118 195 F CA -0.151 58.100 58.000 0.418 0.000 0.915 195 F CB 1.837 41.016 39.000 0.299 0.000 1.161 195 F HN 0.524 nan 8.300 nan 0.000 0.445 196 T N 1.988 116.323 114.554 -0.365 0.000 2.900 196 T HA 0.637 5.001 4.350 0.023 0.000 0.295 196 T C -1.256 173.099 174.700 -0.575 0.000 1.044 196 T CA -0.750 61.104 62.100 -0.411 0.000 0.995 196 T CB 2.132 70.963 68.868 -0.062 0.000 1.072 196 T HN 0.844 nan 8.240 nan 0.000 0.473 197 E N -0.114 119.885 120.200 -0.335 0.000 2.392 197 E HA 0.501 4.865 4.350 0.023 0.000 0.279 197 E C -1.214 175.413 176.600 0.045 0.000 0.964 197 E CA -0.541 55.799 56.400 -0.100 0.000 0.777 197 E CB 1.686 31.380 29.700 -0.010 0.000 1.249 197 E HN 0.940 nan 8.360 nan 0.000 0.449 198 D N 2.602 123.049 120.400 0.078 0.000 2.304 198 D HA 0.285 4.939 4.640 0.023 0.000 0.250 198 D C 1.071 177.445 176.300 0.122 0.000 1.107 198 D CA -0.055 54.013 54.000 0.113 0.000 0.885 198 D CB 0.412 41.266 40.800 0.090 0.000 1.192 198 D HN 0.459 nan 8.370 nan 0.000 0.436 199 I N -1.269 119.390 120.570 0.149 0.000 3.783 199 I HA 0.152 4.336 4.170 0.023 0.000 0.310 199 I C 1.159 177.310 176.117 0.056 0.000 1.274 199 I CA 0.126 61.496 61.300 0.116 0.000 1.294 199 I CB -0.075 38.008 38.000 0.138 0.000 1.051 199 I HN 0.417 nan 8.210 nan 0.000 0.435 200 T N 0.000 114.580 114.554 0.043 0.000 3.816 200 T HA 0.000 4.364 4.350 0.023 0.000 0.228 200 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 200 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658