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 2b7k_1_A DATA FIRST_RESID 111 DATA SEQUENCE GKPSLGGPFH LEDMYGNEFT EKNLLGKFSI IYFGFSNCPD ICPDELDKLG DATA SEQUENCE LWLNTLSSKY GITLQPLFIT CDPARDSPAV LKEYLSDFHP SILGLTGTFD DATA SEQUENCE EVKNACKKYR VXXXXXXXXX XXXXXLVDHS IFFYLMDPEG QFVDALGRNY DATA SEQUENCE DEKTGVDKIV EHVKSYVPA 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 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 4.097 3.960 0.228 0.000 0.244 111 G C 0.000 174.949 174.900 0.082 0.000 0.946 111 G CA 0.000 45.138 45.100 0.063 0.000 0.502 112 K N 2.043 122.516 120.400 0.121 0.000 2.180 112 K HA 0.410 4.866 4.320 0.228 0.000 0.251 112 K C -2.072 174.615 176.600 0.145 0.000 1.014 112 K CA -1.087 55.307 56.287 0.178 0.000 0.913 112 K CB 0.458 33.141 32.500 0.306 0.000 1.008 112 K HN 0.176 nan 8.250 nan 0.000 0.490 113 P HA -0.079 nan 4.420 nan 0.000 0.264 113 P C -0.398 176.872 177.300 -0.051 0.000 1.183 113 P CA 0.153 63.243 63.100 -0.018 0.000 0.763 113 P CB 0.692 32.336 31.700 -0.095 0.000 0.807 114 S N 2.827 118.492 115.700 -0.059 0.000 4.117 114 S HA 0.126 4.733 4.470 0.228 0.000 0.191 114 S C 0.332 174.827 174.600 -0.175 0.000 1.308 114 S CA -0.522 57.639 58.200 -0.066 0.000 0.906 114 S CB -1.483 61.690 63.200 -0.046 0.000 1.565 114 S HN 0.202 nan 8.310 nan 0.000 0.439 115 L N 2.680 123.721 121.223 -0.303 0.000 2.439 115 L HA 0.742 5.219 4.340 0.228 0.000 0.261 115 L C 1.152 177.720 176.870 -0.504 0.000 1.153 115 L CA 1.212 55.745 54.840 -0.513 0.000 0.808 115 L CB 0.223 41.781 42.059 -0.834 0.000 1.126 115 L HN 0.662 nan 8.230 nan 0.000 0.460 116 G N 0.371 108.629 108.800 -0.904 0.000 2.712 116 G HA2 0.469 4.565 3.960 0.228 0.000 0.683 116 G HA3 0.469 4.565 3.960 0.228 0.000 0.683 116 G C -0.299 174.425 174.900 -0.293 0.000 1.320 116 G CA -0.211 44.402 45.100 -0.813 0.000 0.847 116 G HN 1.541 nan 8.290 nan 0.000 0.553 117 G N -1.060 107.718 108.800 -0.037 0.000 2.369 117 G HA2 0.649 4.745 3.960 0.228 0.000 0.293 117 G HA3 0.649 4.745 3.960 0.228 0.000 0.293 117 G C -3.169 171.820 174.900 0.148 0.000 1.301 117 G CA 0.296 45.417 45.100 0.035 0.000 0.913 117 G HN 1.268 nan 8.290 nan 0.000 0.540 118 P HA 0.492 nan 4.420 nan 0.000 0.268 118 P C -0.908 176.510 177.300 0.197 0.000 1.204 118 P CA 0.410 63.536 63.100 0.044 0.000 0.768 118 P CB 0.244 31.954 31.700 0.016 0.000 0.842 119 F N -0.170 119.860 119.950 0.133 0.000 2.668 119 F HA 0.637 5.297 4.527 0.221 0.000 0.309 119 F C -1.533 174.384 175.800 0.196 0.000 1.117 119 F CA -1.371 56.726 58.000 0.161 0.000 0.951 119 F CB 1.465 40.576 39.000 0.185 0.000 1.323 119 F HN 0.325 nan 8.300 nan 0.000 0.451 120 H N 2.057 121.338 119.070 0.351 0.000 3.013 120 H HA 0.797 5.492 4.556 0.232 0.000 0.326 120 H C -1.681 173.812 175.328 0.275 0.000 0.973 120 H CA -0.310 55.871 56.048 0.222 0.000 1.369 120 H CB 1.087 30.915 29.762 0.110 0.000 1.598 120 H HN 0.797 nan 8.280 nan 0.000 0.518 121 L N 2.569 123.881 121.223 0.148 0.000 2.161 121 L HA 0.559 5.036 4.340 0.228 0.000 0.248 121 L C -0.646 176.256 176.870 0.054 0.000 1.088 121 L CA -1.154 53.767 54.840 0.135 0.000 0.987 121 L CB 1.999 44.148 42.059 0.150 0.000 1.563 121 L HN 0.645 nan 8.230 nan 0.000 0.472 122 E N -0.638 119.601 120.200 0.065 0.000 2.340 122 E HA 0.419 4.905 4.350 0.228 0.000 0.273 122 E C -1.978 174.650 176.600 0.047 0.000 0.891 122 E CA -0.934 55.508 56.400 0.071 0.000 0.757 122 E CB 2.235 31.971 29.700 0.060 0.000 1.231 122 E HN 0.505 nan 8.360 nan 0.000 0.439 123 D N 1.887 122.336 120.400 0.082 0.000 2.451 123 D HA 0.037 4.814 4.640 0.228 0.000 0.259 123 D C 1.392 177.673 176.300 -0.032 0.000 1.201 123 D CA -0.725 53.284 54.000 0.015 0.000 1.028 123 D CB 0.459 41.326 40.800 0.111 0.000 1.095 123 D HN 0.692 nan 8.370 nan 0.000 0.539 124 M N -1.676 117.829 119.600 -0.158 0.000 2.700 124 M HA -0.008 4.609 4.480 0.228 0.000 0.249 124 M C 0.158 176.218 176.300 -0.400 0.000 1.082 124 M CA 1.034 56.160 55.300 -0.290 0.000 1.077 124 M CB -0.569 31.801 32.600 -0.383 0.000 1.477 124 M HN 0.359 nan 8.290 nan 0.000 0.529 125 Y N 0.529 120.862 120.300 0.056 0.000 2.467 125 Y HA 0.431 5.008 4.550 0.045 0.000 0.250 125 Y C 1.717 177.650 175.900 0.054 0.000 1.155 125 Y CA 0.264 58.397 58.100 0.054 0.000 1.249 125 Y CB 0.808 39.302 38.460 0.057 0.000 1.146 125 Y HN 0.522 nan 8.280 nan 0.000 0.524 126 G N -0.002 108.884 108.800 0.142 0.000 2.176 126 G HA2 -0.253 3.844 3.960 0.228 0.000 0.232 126 G HA3 -0.253 3.844 3.960 0.228 0.000 0.232 126 G C -0.145 174.826 174.900 0.118 0.000 0.986 126 G CA -0.414 44.754 45.100 0.113 0.000 0.643 126 G HN 0.245 nan 8.290 nan 0.000 0.522 127 N N 1.228 120.019 118.700 0.152 0.000 2.530 127 N HA 0.317 5.193 4.740 0.228 0.000 0.273 127 N C 0.279 175.864 175.510 0.125 0.000 1.173 127 N CA -0.101 53.030 53.050 0.135 0.000 0.967 127 N CB 1.112 39.696 38.487 0.160 0.000 1.109 127 N HN 0.634 nan 8.380 nan 0.000 0.453 128 E N 1.057 121.301 120.200 0.073 0.000 2.413 128 E HA 0.050 4.536 4.350 0.228 0.000 0.263 128 E C -1.284 175.347 176.600 0.053 0.000 1.015 128 E CA 0.173 56.575 56.400 0.004 0.000 0.916 128 E CB 0.431 30.103 29.700 -0.047 0.000 0.947 128 E HN 0.393 nan 8.360 nan 0.000 0.440 129 F N 3.697 123.572 119.950 -0.125 0.000 2.617 129 F HA 0.251 4.909 4.527 0.217 0.000 0.325 129 F C -0.428 175.321 175.800 -0.086 0.000 1.179 129 F CA -0.307 57.667 58.000 -0.043 0.000 0.965 129 F CB 1.497 40.531 39.000 0.056 0.000 1.232 129 F HN 0.525 nan 8.300 nan 0.000 0.461 130 T N 0.654 115.018 114.554 -0.317 0.000 2.807 130 T HA 0.261 4.748 4.350 0.228 0.000 0.277 130 T C 0.842 175.030 174.700 -0.854 0.000 1.006 130 T CA -0.307 61.500 62.100 -0.488 0.000 1.006 130 T CB 1.416 70.095 68.868 -0.315 0.000 1.274 130 T HN 0.558 nan 8.240 nan 0.000 0.569 131 E N 0.458 119.962 120.200 -1.160 0.000 2.333 131 E HA -0.136 4.350 4.350 0.228 0.000 0.198 131 E C 1.211 177.606 176.600 -0.342 0.000 1.007 131 E CA 0.916 56.852 56.400 -0.772 0.000 0.845 131 E CB -0.300 29.112 29.700 -0.480 0.000 0.766 131 E HN 0.524 nan 8.360 nan 0.000 0.507 132 K N 0.952 121.150 120.400 -0.336 0.000 2.283 132 K HA -0.040 4.417 4.320 0.228 0.000 0.202 132 K C 1.182 177.626 176.600 -0.261 0.000 1.048 132 K CA 0.870 57.019 56.287 -0.231 0.000 0.948 132 K CB -0.417 31.969 32.500 -0.191 0.000 0.742 132 K HN 0.243 nan 8.250 nan 0.000 0.458 133 N N 0.555 118.994 118.700 -0.435 0.000 2.521 133 N HA 0.038 4.914 4.740 0.228 0.000 0.188 133 N C 1.242 176.605 175.510 -0.246 0.000 1.146 133 N CA 0.185 52.916 53.050 -0.531 0.000 0.893 133 N CB 0.036 37.696 38.487 -1.378 0.000 0.975 133 N HN 0.084 nan 8.380 nan 0.000 0.451 134 L N -0.061 121.102 121.223 -0.100 0.000 2.446 134 L HA 0.161 4.638 4.340 0.228 0.000 0.219 134 L C 0.250 177.107 176.870 -0.021 0.000 1.116 134 L CA 0.055 54.925 54.840 0.050 0.000 0.844 134 L CB -0.112 42.031 42.059 0.140 0.000 0.970 134 L HN 0.134 nan 8.230 nan 0.000 0.457 135 L N 0.431 121.616 121.223 -0.064 0.000 2.456 135 L HA 0.175 4.652 4.340 0.228 0.000 0.272 135 L C 1.353 178.182 176.870 -0.069 0.000 1.189 135 L CA 0.649 55.447 54.840 -0.070 0.000 0.846 135 L CB 0.218 42.236 42.059 -0.067 0.000 1.111 135 L HN 0.336 nan 8.230 nan 0.000 0.475 136 G N 1.690 110.440 108.800 -0.084 0.000 2.159 136 G HA2 -0.237 3.859 3.960 0.228 0.000 0.256 136 G HA3 -0.237 3.859 3.960 0.228 0.000 0.256 136 G C 0.001 174.850 174.900 -0.085 0.000 0.977 136 G CA 0.463 45.522 45.100 -0.069 0.000 0.652 136 G HN 0.747 nan 8.290 nan 0.000 0.531 137 K N -1.605 118.710 120.400 -0.141 0.000 2.615 137 K HA 0.644 5.101 4.320 0.228 0.000 0.291 137 K C -1.373 175.106 176.600 -0.203 0.000 1.017 137 K CA -1.310 54.910 56.287 -0.111 0.000 0.882 137 K CB 0.824 33.330 32.500 0.010 0.000 1.522 137 K HN 0.014 nan 8.250 nan 0.000 0.412 138 F N 1.534 121.440 119.950 -0.073 0.000 2.411 138 F HA 0.321 4.984 4.527 0.226 0.000 0.355 138 F C 0.010 175.811 175.800 0.003 0.000 1.117 138 F CA 0.333 58.289 58.000 -0.073 0.000 1.139 138 F CB 1.752 40.692 39.000 -0.100 0.000 1.120 138 F HN 0.429 nan 8.300 nan 0.000 0.493 139 S N 4.853 120.674 115.700 0.202 0.000 2.568 139 S HA 0.653 5.260 4.470 0.228 0.000 0.302 139 S C -0.924 173.811 174.600 0.225 0.000 1.082 139 S CA -0.706 57.615 58.200 0.202 0.000 1.009 139 S CB 1.949 65.278 63.200 0.214 0.000 1.069 139 S HN 0.562 nan 8.310 nan 0.000 0.500 140 I N 2.799 123.495 120.570 0.209 0.000 2.439 140 I HA 0.526 4.833 4.170 0.228 0.000 0.285 140 I C -1.647 174.644 176.117 0.290 0.000 1.021 140 I CA -0.847 60.607 61.300 0.258 0.000 1.091 140 I CB 0.541 38.658 38.000 0.195 0.000 1.242 140 I HN 0.584 nan 8.210 nan 0.000 0.439 141 I N 7.660 128.445 120.570 0.358 0.000 2.412 141 I HA 0.336 4.643 4.170 0.228 0.000 0.296 141 I C -1.377 174.996 176.117 0.425 0.000 0.987 141 I CA -0.810 60.624 61.300 0.223 0.000 1.180 141 I CB 1.714 39.688 38.000 -0.043 0.000 1.340 141 I HN 0.491 nan 8.210 nan 0.000 0.455 142 Y N 6.520 126.874 120.300 0.089 0.000 2.373 142 Y HA 0.536 5.221 4.550 0.225 0.000 0.336 142 Y C -1.563 174.265 175.900 -0.120 0.000 0.979 142 Y CA -1.190 56.978 58.100 0.113 0.000 1.080 142 Y CB 1.315 39.869 38.460 0.157 0.000 1.190 142 Y HN 0.315 nan 8.280 nan 0.000 0.446 143 F N 4.669 124.195 119.950 -0.707 0.000 2.408 143 F HA 0.746 5.413 4.527 0.233 0.000 0.344 143 F C 0.771 176.047 175.800 -0.873 0.000 1.112 143 F CA 0.368 57.956 58.000 -0.687 0.000 1.096 143 F CB 1.717 40.465 39.000 -0.420 0.000 1.129 143 F HN 0.699 nan 8.300 nan 0.000 0.486 144 G N 2.332 110.868 108.800 -0.441 0.000 2.494 144 G HA2 0.602 4.698 3.960 0.228 0.000 0.308 144 G HA3 0.602 4.698 3.960 0.228 0.000 0.308 144 G C -1.946 173.046 174.900 0.153 0.000 1.263 144 G CA -0.770 44.321 45.100 -0.016 0.000 0.840 144 G HN 0.604 nan 8.290 nan 0.000 0.479 145 F N -1.474 118.528 119.950 0.087 0.000 2.641 145 F HA 0.602 5.263 4.527 0.224 0.000 0.308 145 F C 1.106 176.846 175.800 -0.100 0.000 1.105 145 F CA -0.192 57.796 58.000 -0.019 0.000 0.964 145 F CB 1.473 40.410 39.000 -0.105 0.000 1.294 145 F HN 0.682 nan 8.300 nan 0.000 0.442 146 S N 0.323 115.856 115.700 -0.278 0.000 2.419 146 S HA -0.199 4.408 4.470 0.228 0.000 0.235 146 S C 0.651 174.913 174.600 -0.563 0.000 1.019 146 S CA 1.737 59.372 58.200 -0.942 0.000 0.982 146 S CB -0.836 61.979 63.200 -0.643 0.000 0.789 146 S HN 0.802 nan 8.310 nan 0.000 0.490 147 N N 0.349 118.909 118.700 -0.232 0.000 2.313 147 N HA 0.227 5.104 4.740 0.228 0.000 0.207 147 N C -0.236 175.076 175.510 -0.329 0.000 1.141 147 N CA -0.018 52.968 53.050 -0.106 0.000 0.830 147 N CB 0.238 38.817 38.487 0.153 0.000 1.008 147 N HN 0.465 nan 8.380 nan 0.000 0.481 148 C N 2.837 121.575 119.300 -0.937 0.000 2.576 148 C HA 0.331 4.927 4.460 0.228 0.000 0.401 148 C C -2.146 172.660 174.990 -0.307 0.000 1.314 148 C CA -1.716 56.723 59.018 -0.964 0.000 1.855 148 C CB -0.130 26.880 27.740 -1.218 0.000 2.537 148 C HN 0.306 nan 8.230 nan 0.000 0.578 149 P HA 0.363 nan 4.420 nan 0.000 0.292 149 P C 0.004 177.288 177.300 -0.026 0.000 1.287 149 P CA 0.417 63.490 63.100 -0.044 0.000 0.800 149 P CB 1.316 33.013 31.700 -0.005 0.000 0.945 150 D N 1.455 121.851 120.400 -0.006 0.000 4.173 150 D HA -0.257 4.520 4.640 0.228 0.000 0.206 150 D C 1.529 177.824 176.300 -0.008 0.000 1.143 150 D CA 1.862 55.861 54.000 -0.001 0.000 2.351 150 D CB -1.755 39.044 40.800 -0.002 0.000 1.180 150 D HN 0.276 nan 8.370 nan 0.000 0.409 151 I N 1.366 121.930 120.570 -0.011 0.000 2.069 151 I HA -0.281 4.025 4.170 0.228 0.000 0.237 151 I C 2.869 178.986 176.117 0.000 0.000 1.053 151 I CA 1.945 63.243 61.300 -0.003 0.000 1.311 151 I CB -0.738 37.275 38.000 0.021 0.000 1.030 151 I HN 0.418 nan 8.210 nan 0.000 0.398 152 C N 0.162 119.476 119.300 0.024 0.000 2.453 152 C HA -0.075 4.521 4.460 0.228 0.000 0.277 152 C C 0.333 175.276 174.990 -0.080 0.000 1.262 152 C CA 0.811 59.877 59.018 0.080 0.000 1.718 152 C CB -1.999 25.813 27.740 0.119 0.000 2.031 152 C HN 0.374 nan 8.230 nan 0.000 0.480 153 P HA -0.105 nan 4.420 nan 0.000 0.215 153 P C 0.931 178.219 177.300 -0.019 0.000 1.153 153 P CA 1.555 64.678 63.100 0.037 0.000 0.853 153 P CB -0.203 31.599 31.700 0.171 0.000 0.788 154 D N -0.799 119.575 120.400 -0.043 0.000 2.144 154 D HA -0.148 4.628 4.640 0.228 0.000 0.199 154 D C 1.879 178.090 176.300 -0.149 0.000 0.984 154 D CA 1.019 54.979 54.000 -0.067 0.000 0.834 154 D CB -0.366 40.402 40.800 -0.053 0.000 0.955 154 D HN 0.228 nan 8.370 nan 0.000 0.465 155 E N 0.572 120.635 120.200 -0.227 0.000 2.072 155 E HA -0.062 4.425 4.350 0.228 0.000 0.191 155 E C 2.552 178.943 176.600 -0.347 0.000 0.985 155 E CA 0.229 56.433 56.400 -0.328 0.000 0.801 155 E CB -0.261 29.013 29.700 -0.711 0.000 0.750 155 E HN 0.350 nan 8.360 nan 0.000 0.452 156 L N 1.165 122.084 121.223 -0.506 0.000 2.141 156 L HA -0.185 4.292 4.340 0.228 0.000 0.209 156 L C 2.057 178.746 176.870 -0.302 0.000 1.094 156 L CA 0.907 55.399 54.840 -0.581 0.000 0.763 156 L CB -0.294 40.985 42.059 -1.299 0.000 0.908 156 L HN -0.015 nan 8.230 nan 0.000 0.437 157 D N 0.122 120.439 120.400 -0.138 0.000 2.097 157 D HA -0.194 4.582 4.640 0.228 0.000 0.197 157 D C 2.123 178.316 176.300 -0.179 0.000 0.984 157 D CA 1.109 55.100 54.000 -0.015 0.000 0.826 157 D CB 0.021 40.829 40.800 0.013 0.000 0.973 157 D HN 0.169 nan 8.370 nan 0.000 0.460 158 K N 0.219 120.430 120.400 -0.315 0.000 2.063 158 K HA -0.154 4.302 4.320 0.228 0.000 0.208 158 K C 2.104 178.168 176.600 -0.894 0.000 1.048 158 K CA 0.691 56.632 56.287 -0.577 0.000 0.928 158 K CB -0.204 31.903 32.500 -0.655 0.000 0.713 158 K HN 0.015 nan 8.250 nan 0.000 0.442 159 L N 0.807 121.568 121.223 -0.771 0.000 2.079 159 L HA -0.054 4.423 4.340 0.228 0.000 0.210 159 L C 2.105 178.793 176.870 -0.302 0.000 1.081 159 L CA 2.300 56.744 54.840 -0.660 0.000 0.752 159 L CB -0.996 40.812 42.059 -0.417 0.000 0.896 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 G N -0.521 108.170 108.800 -0.181 0.000 2.422 160 G HA2 -0.219 3.878 3.960 0.228 0.000 0.218 160 G HA3 -0.219 3.878 3.960 0.228 0.000 0.218 160 G C 1.591 176.512 174.900 0.035 0.000 1.146 160 G CA 1.032 46.135 45.100 0.005 0.000 0.769 160 G HN 0.441 nan 8.290 nan 0.000 0.547 161 L N -1.018 120.173 121.223 -0.054 0.000 2.046 161 L HA -0.062 4.415 4.340 0.228 0.000 0.208 161 L C 2.891 179.836 176.870 0.125 0.000 1.077 161 L CA 0.820 55.669 54.840 0.015 0.000 0.747 161 L CB -0.433 41.600 42.059 -0.043 0.000 0.896 161 L HN 0.237 nan 8.230 nan 0.000 0.432 162 W N 0.517 121.758 121.300 -0.098 0.000 2.354 162 W HA -0.150 4.646 4.660 0.227 0.000 0.315 162 W C 2.459 178.907 176.519 -0.117 0.000 1.206 162 W CA 0.694 57.962 57.345 -0.129 0.000 1.290 162 W CB -1.155 28.167 29.460 -0.230 0.000 1.152 162 W HN 0.083 nan 8.180 nan 0.000 0.489 163 L N 0.047 121.312 121.223 0.070 0.000 2.012 163 L HA -0.277 4.199 4.340 0.228 0.000 0.210 163 L C 2.008 178.897 176.870 0.031 0.000 1.073 163 L CA 1.835 56.631 54.840 -0.073 0.000 0.748 163 L CB -1.126 40.661 42.059 -0.452 0.000 0.891 163 L HN 0.081 nan 8.230 nan 0.000 0.431 164 N N -1.279 117.488 118.700 0.112 0.000 2.188 164 N HA -0.146 4.730 4.740 0.228 0.000 0.184 164 N C 1.663 177.245 175.510 0.121 0.000 1.018 164 N CA 1.510 54.657 53.050 0.161 0.000 0.858 164 N CB 0.022 38.612 38.487 0.171 0.000 0.989 164 N HN 0.275 nan 8.380 nan 0.000 0.426 165 T N 1.309 115.940 114.554 0.130 0.000 2.777 165 T HA -0.015 4.471 4.350 0.228 0.000 0.266 165 T C 1.981 176.793 174.700 0.186 0.000 1.040 165 T CA 0.626 62.812 62.100 0.143 0.000 1.141 165 T CB -0.159 68.811 68.868 0.169 0.000 0.868 165 T HN 0.127 nan 8.240 nan 0.000 0.444 166 L N 1.428 122.742 121.223 0.151 0.000 2.012 166 L HA -0.150 4.326 4.340 0.228 0.000 0.210 166 L C 2.954 179.918 176.870 0.157 0.000 1.073 166 L CA 1.647 56.578 54.840 0.151 0.000 0.748 166 L CB -0.655 41.415 42.059 0.018 0.000 0.891 166 L HN 0.388 nan 8.230 nan 0.000 0.431 167 S N -1.005 114.759 115.700 0.105 0.000 2.357 167 S HA -0.161 4.446 4.470 0.228 0.000 0.221 167 S C 2.153 176.794 174.600 0.068 0.000 1.031 167 S CA 1.002 59.255 58.200 0.087 0.000 0.982 167 S CB -0.624 62.628 63.200 0.087 0.000 0.853 167 S HN 0.522 nan 8.310 nan 0.000 0.458 168 S N 2.412 118.149 115.700 0.061 0.000 2.371 168 S HA 0.040 4.647 4.470 0.228 0.000 0.224 168 S C 1.811 176.388 174.600 -0.038 0.000 1.029 168 S CA 0.735 58.946 58.200 0.019 0.000 0.978 168 S CB -0.459 62.755 63.200 0.023 0.000 0.833 168 S HN 0.597 nan 8.310 nan 0.000 0.466 169 K N -0.476 119.882 120.400 -0.069 0.000 2.284 169 K HA 0.176 4.633 4.320 0.228 0.000 0.198 169 K C 0.697 176.955 176.600 -0.570 0.000 1.048 169 K CA 0.754 56.846 56.287 -0.326 0.000 0.987 169 K CB 0.017 32.259 32.500 -0.430 0.000 0.800 169 K HN 0.517 nan 8.250 nan 0.000 0.486 170 Y N -0.731 119.561 120.300 -0.013 0.000 2.527 170 Y HA 0.249 4.936 4.550 0.227 0.000 0.247 170 Y C 1.014 176.907 175.900 -0.013 0.000 1.138 170 Y CA -0.151 57.937 58.100 -0.021 0.000 1.228 170 Y CB 1.247 39.682 38.460 -0.042 0.000 1.252 170 Y HN 0.109 nan 8.280 nan 0.000 0.531 171 G N 1.723 110.583 108.800 0.100 0.000 2.249 171 G HA2 -0.312 3.785 3.960 0.228 0.000 0.273 171 G HA3 -0.312 3.785 3.960 0.228 0.000 0.273 171 G C -0.093 174.855 174.900 0.080 0.000 1.036 171 G CA 0.278 45.421 45.100 0.072 0.000 0.824 171 G HN 0.368 nan 8.290 nan 0.000 0.504 172 I N 0.738 121.362 120.570 0.091 0.000 2.359 172 I HA 0.400 4.707 4.170 0.228 0.000 0.294 172 I C 0.173 176.317 176.117 0.045 0.000 0.987 172 I CA -0.401 60.929 61.300 0.051 0.000 1.225 172 I CB 1.847 39.845 38.000 -0.003 0.000 1.366 172 I HN 0.024 nan 8.210 nan 0.000 0.466 173 T N 7.184 121.769 114.554 0.051 0.000 2.815 173 T HA 0.556 5.042 4.350 0.228 0.000 0.289 173 T C -0.120 174.620 174.700 0.067 0.000 1.000 173 T CA -0.471 61.663 62.100 0.057 0.000 0.958 173 T CB 0.907 69.816 68.868 0.069 0.000 0.944 173 T HN 0.260 nan 8.240 nan 0.000 0.442 174 L N 2.247 123.501 121.223 0.053 0.000 2.365 174 L HA 0.571 5.047 4.340 0.228 0.000 0.267 174 L C 0.545 177.469 176.870 0.090 0.000 1.033 174 L CA -1.078 53.810 54.840 0.080 0.000 0.802 174 L CB 1.178 43.266 42.059 0.050 0.000 1.267 174 L HN 0.515 nan 8.230 nan 0.000 0.457 175 Q N 3.152 123.024 119.800 0.121 0.000 2.509 175 Q HA 0.313 4.789 4.340 0.228 0.000 0.236 175 Q C -2.486 173.590 176.000 0.127 0.000 1.073 175 Q CA -1.784 54.099 55.803 0.135 0.000 0.867 175 Q CB 1.136 29.978 28.738 0.174 0.000 1.181 175 Q HN 0.217 nan 8.270 nan 0.000 0.526 176 P HA 0.188 nan 4.420 nan 0.000 0.286 176 P C -1.079 176.268 177.300 0.078 0.000 1.269 176 P CA -0.105 63.050 63.100 0.091 0.000 0.787 176 P CB 1.047 32.774 31.700 0.044 0.000 0.920 177 L N 4.261 125.527 121.223 0.071 0.000 2.385 177 L HA 0.509 4.985 4.340 0.228 0.000 0.273 177 L C -0.254 176.630 176.870 0.023 0.000 0.990 177 L CA -0.901 53.917 54.840 -0.037 0.000 0.821 177 L CB 2.145 44.094 42.059 -0.184 0.000 1.279 177 L HN 0.316 nan 8.230 nan 0.000 0.412 178 F N 4.859 124.717 119.950 -0.154 0.000 2.361 178 F HA 0.587 5.245 4.527 0.218 0.000 0.364 178 F C -0.435 175.195 175.800 -0.283 0.000 1.117 178 F CA -0.538 57.384 58.000 -0.130 0.000 1.071 178 F CB 0.722 39.711 39.000 -0.018 0.000 1.188 178 F HN 0.260 nan 8.300 nan 0.000 0.464 179 I N 5.600 125.601 120.570 -0.947 0.000 2.321 179 I HA 0.170 4.476 4.170 0.228 0.000 0.291 179 I C 0.422 175.930 176.117 -1.014 0.000 0.998 179 I CA -0.583 60.126 61.300 -0.985 0.000 1.227 179 I CB 1.786 39.020 38.000 -1.278 0.000 1.368 179 I HN 0.500 nan 8.210 nan 0.000 0.466 180 T N 4.425 118.536 114.554 -0.739 0.000 2.913 180 T HA 0.126 4.613 4.350 0.228 0.000 0.297 180 T C 0.614 175.131 174.700 -0.304 0.000 1.029 180 T CA -0.292 61.492 62.100 -0.526 0.000 1.104 180 T CB 0.506 69.189 68.868 -0.308 0.000 0.964 180 T HN 0.780 nan 8.240 nan 0.000 0.532 181 C N 3.356 122.527 119.300 -0.213 0.000 2.974 181 C HA 0.361 4.957 4.460 0.228 0.000 0.282 181 C C 0.689 175.494 174.990 -0.309 0.000 1.292 181 C CA -0.482 58.411 59.018 -0.209 0.000 1.710 181 C CB -1.122 26.518 27.740 -0.166 0.000 2.036 181 C HN 0.894 nan 8.230 nan 0.000 0.629 182 D N 0.918 121.152 120.400 -0.276 0.000 2.502 182 D HA 0.188 4.965 4.640 0.228 0.000 0.301 182 D C -1.251 174.896 176.300 -0.256 0.000 1.202 182 D CA -1.584 52.232 54.000 -0.307 0.000 0.878 182 D CB 0.754 41.408 40.800 -0.244 0.000 1.062 182 D HN 0.113 nan 8.370 nan 0.000 0.499 183 P HA -0.124 nan 4.420 nan 0.000 0.225 183 P C 1.168 178.426 177.300 -0.070 0.000 1.148 183 P CA 0.573 63.521 63.100 -0.255 0.000 0.779 183 P CB 0.380 31.856 31.700 -0.374 0.000 0.780 184 A N 0.590 123.353 122.820 -0.095 0.000 1.930 184 A HA -0.113 4.344 4.320 0.228 0.000 0.217 184 A C 2.339 179.981 177.584 0.096 0.000 1.175 184 A CA 1.253 53.406 52.037 0.193 0.000 0.627 184 A CB -0.687 18.448 19.000 0.225 0.000 0.815 184 A HN 0.148 nan 8.150 nan 0.000 0.443 185 R N -1.211 119.305 120.500 0.027 0.000 2.287 185 R HA 0.080 4.557 4.340 0.228 0.000 0.197 185 R C -0.495 175.819 176.300 0.023 0.000 0.900 185 R CA 0.235 56.354 56.100 0.032 0.000 1.052 185 R CB 0.176 30.495 30.300 0.032 0.000 1.117 185 R HN 0.218 nan 8.270 nan 0.000 0.568 186 D N 2.347 122.748 120.400 0.001 0.000 2.608 186 D HA 0.029 4.805 4.640 0.228 0.000 0.224 186 D C -0.024 176.277 176.300 0.002 0.000 1.123 186 D CA 0.169 54.170 54.000 0.002 0.000 1.030 186 D CB 0.431 41.220 40.800 -0.017 0.000 1.093 186 D HN 0.125 nan 8.370 nan 0.000 0.497 187 S N 0.569 116.281 115.700 0.019 0.000 2.634 187 S HA 0.293 4.899 4.470 0.228 0.000 0.261 187 S C -1.543 173.064 174.600 0.011 0.000 1.271 187 S CA -1.042 57.170 58.200 0.020 0.000 0.985 187 S CB 1.418 64.636 63.200 0.030 0.000 0.968 187 S HN -0.055 nan 8.310 nan 0.000 0.568 188 P HA -0.065 nan 4.420 nan 0.000 0.215 188 P C 1.580 178.864 177.300 -0.027 0.000 1.153 188 P CA 2.015 65.098 63.100 -0.027 0.000 0.853 188 P CB -0.275 31.412 31.700 -0.023 0.000 0.788 189 A N -0.791 122.030 122.820 0.002 0.000 1.902 189 A HA -0.149 4.308 4.320 0.228 0.000 0.217 189 A C 2.330 179.933 177.584 0.033 0.000 1.181 189 A CA 1.694 53.740 52.037 0.015 0.000 0.623 189 A CB -1.668 17.349 19.000 0.027 0.000 0.818 189 A HN 0.026 nan 8.150 nan 0.000 0.443 190 V N 0.160 120.100 119.914 0.042 0.000 2.343 190 V HA -0.241 4.016 4.120 0.228 0.000 0.247 190 V C 2.541 178.699 176.094 0.107 0.000 1.051 190 V CA 1.866 64.205 62.300 0.066 0.000 1.036 190 V CB -0.679 31.174 31.823 0.050 0.000 0.654 190 V HN 0.564 nan 8.190 nan 0.000 0.451 191 L N -0.683 120.596 121.223 0.094 0.000 2.093 191 L HA -0.166 4.310 4.340 0.228 0.000 0.208 191 L C 2.598 179.545 176.870 0.128 0.000 1.085 191 L CA 1.563 56.498 54.840 0.159 0.000 0.755 191 L CB -0.591 41.538 42.059 0.117 0.000 0.904 191 L HN 0.291 nan 8.230 nan 0.000 0.435 192 K N 0.015 120.433 120.400 0.029 0.000 2.057 192 K HA -0.252 4.204 4.320 0.228 0.000 0.207 192 K C 2.031 178.665 176.600 0.057 0.000 1.049 192 K CA 1.697 57.982 56.287 -0.004 0.000 0.931 192 K CB -0.086 32.383 32.500 -0.051 0.000 0.714 192 K HN 0.305 nan 8.250 nan 0.000 0.440 193 E N 0.053 120.301 120.200 0.080 0.000 2.072 193 E HA -0.219 4.267 4.350 0.228 0.000 0.191 193 E C 1.971 178.644 176.600 0.122 0.000 0.985 193 E CA 0.888 57.338 56.400 0.083 0.000 0.801 193 E CB -0.134 29.614 29.700 0.081 0.000 0.750 193 E HN 0.283 nan 8.360 nan 0.000 0.452 194 Y N 1.149 121.477 120.300 0.047 0.000 2.145 194 Y HA -0.152 4.531 4.550 0.221 0.000 0.286 194 Y C 1.821 177.809 175.900 0.148 0.000 1.145 194 Y CA 1.627 59.777 58.100 0.082 0.000 1.148 194 Y CB -0.172 38.340 38.460 0.085 0.000 0.981 194 Y HN 0.048 nan 8.280 nan 0.000 0.507 195 L N 0.140 121.427 121.223 0.106 0.000 2.465 195 L HA -0.112 4.364 4.340 0.228 0.000 0.224 195 L C 2.430 179.327 176.870 0.045 0.000 1.145 195 L CA 1.047 55.934 54.840 0.079 0.000 0.834 195 L CB -0.722 41.383 42.059 0.076 0.000 0.944 195 L HN 0.343 nan 8.230 nan 0.000 0.451 196 S N -1.573 114.120 115.700 -0.012 0.000 2.469 196 S HA -0.156 4.451 4.470 0.228 0.000 0.238 196 S C 1.204 175.708 174.600 -0.160 0.000 0.998 196 S CA 0.986 59.156 58.200 -0.049 0.000 0.957 196 S CB -0.230 62.951 63.200 -0.032 0.000 0.764 196 S HN 0.372 nan 8.310 nan 0.000 0.514 197 D N 0.252 120.455 120.400 -0.327 0.000 2.328 197 D HA 0.372 5.148 4.640 0.228 0.000 0.221 197 D C -0.289 175.452 176.300 -0.931 0.000 1.072 197 D CA 0.146 53.767 54.000 -0.632 0.000 0.850 197 D CB 0.068 40.374 40.800 -0.824 0.000 0.922 197 D HN 0.416 nan 8.370 nan 0.000 0.516 198 F N -0.888 118.942 119.950 -0.200 0.000 2.740 198 F HA 0.227 4.888 4.527 0.222 0.000 0.357 198 F C 0.829 176.586 175.800 -0.072 0.000 1.141 198 F CA -1.282 56.621 58.000 -0.162 0.000 1.044 198 F CB 0.530 39.389 39.000 -0.234 0.000 1.430 198 F HN -0.203 nan 8.300 nan 0.000 0.518 199 H N 2.676 121.814 119.070 0.114 0.000 3.125 199 H HA 0.020 4.711 4.556 0.225 0.000 0.310 199 H C -1.887 173.472 175.328 0.052 0.000 0.980 199 H CA -0.723 55.354 56.048 0.049 0.000 1.422 199 H CB 1.199 30.981 29.762 0.034 0.000 1.432 199 H HN 0.158 nan 8.280 nan 0.000 0.577 200 P HA -0.091 nan 4.420 nan 0.000 0.221 200 P C 1.272 178.692 177.300 0.200 0.000 1.145 200 P CA 1.028 64.174 63.100 0.076 0.000 0.795 200 P CB 0.371 32.052 31.700 -0.031 0.000 0.775 201 S N -0.901 115.039 115.700 0.400 0.000 2.489 201 S HA 0.051 4.658 4.470 0.228 0.000 0.228 201 S C 0.947 175.658 174.600 0.185 0.000 0.995 201 S CA 0.178 58.545 58.200 0.279 0.000 0.934 201 S CB -0.674 62.686 63.200 0.266 0.000 0.771 201 S HN 0.135 nan 8.310 nan 0.000 0.522 202 I N 2.658 123.335 120.570 0.179 0.000 2.598 202 I HA 0.053 4.359 4.170 0.228 0.000 0.284 202 I C -0.344 175.842 176.117 0.115 0.000 1.140 202 I CA -0.130 61.239 61.300 0.114 0.000 1.420 202 I CB 0.371 38.416 38.000 0.075 0.000 1.387 202 I HN 0.100 nan 8.210 nan 0.000 0.553 203 L N 7.269 128.543 121.223 0.086 0.000 2.287 203 L HA 0.617 5.093 4.340 0.228 0.000 0.287 203 L C 0.309 177.183 176.870 0.007 0.000 1.022 203 L CA 0.037 54.909 54.840 0.055 0.000 0.814 203 L CB 1.357 43.435 42.059 0.032 0.000 1.217 203 L HN 0.562 nan 8.230 nan 0.000 0.420 204 G N 6.040 114.853 108.800 0.021 0.000 2.390 204 G HA2 0.532 4.629 3.960 0.228 0.000 0.270 204 G HA3 0.532 4.629 3.960 0.228 0.000 0.270 204 G C -0.952 173.881 174.900 -0.112 0.000 1.211 204 G CA -0.506 44.621 45.100 0.045 0.000 0.842 204 G HN 0.608 nan 8.290 nan 0.000 0.519 205 L N 1.298 122.397 121.223 -0.207 0.000 2.362 205 L HA 0.750 5.226 4.340 0.228 0.000 0.271 205 L C 0.329 177.068 176.870 -0.218 0.000 1.002 205 L CA -0.716 53.977 54.840 -0.246 0.000 0.818 205 L CB 2.486 44.318 42.059 -0.379 0.000 1.298 205 L HN 0.658 nan 8.230 nan 0.000 0.420 206 T N 0.540 115.016 114.554 -0.130 0.000 2.645 206 T HA 0.887 5.373 4.350 0.228 0.000 0.300 206 T C -0.699 173.980 174.700 -0.035 0.000 1.210 206 T CA 0.182 62.220 62.100 -0.104 0.000 1.034 206 T CB 2.093 70.916 68.868 -0.076 0.000 1.537 206 T HN 0.948 nan 8.240 nan 0.000 0.492 207 G N 0.382 109.177 108.800 -0.008 0.000 2.356 207 G HA2 0.469 4.565 3.960 0.228 0.000 0.281 207 G HA3 0.469 4.565 3.960 0.228 0.000 0.281 207 G C -0.267 174.680 174.900 0.079 0.000 1.246 207 G CA 0.263 45.393 45.100 0.050 0.000 0.889 207 G HN 1.189 nan 8.290 nan 0.000 0.486 208 T N -1.391 113.234 114.554 0.119 0.000 2.788 208 T HA 0.452 4.939 4.350 0.228 0.000 0.287 208 T C 1.183 176.016 174.700 0.222 0.000 1.007 208 T CA 0.056 62.263 62.100 0.179 0.000 1.005 208 T CB 0.820 69.775 68.868 0.144 0.000 1.012 208 T HN 0.323 nan 8.240 nan 0.000 0.530 209 F N 0.577 120.525 119.950 -0.004 0.000 2.091 209 F HA -0.144 4.518 4.527 0.223 0.000 0.299 209 F C 2.425 178.220 175.800 -0.008 0.000 1.103 209 F CA 1.368 59.358 58.000 -0.017 0.000 1.228 209 F CB -0.233 38.754 39.000 -0.022 0.000 0.984 209 F HN 0.551 nan 8.300 nan 0.000 0.477 210 D N 0.114 120.639 120.400 0.209 0.000 2.117 210 D HA -0.162 4.614 4.640 0.228 0.000 0.197 210 D C 2.047 178.403 176.300 0.094 0.000 0.987 210 D CA 1.350 55.421 54.000 0.118 0.000 0.829 210 D CB -0.426 40.427 40.800 0.089 0.000 0.961 210 D HN 0.387 nan 8.370 nan 0.000 0.460 211 E N 0.064 120.330 120.200 0.110 0.000 2.072 211 E HA -0.098 4.388 4.350 0.228 0.000 0.191 211 E C 2.277 178.927 176.600 0.083 0.000 0.985 211 E CA 0.598 57.072 56.400 0.124 0.000 0.801 211 E CB 0.106 29.901 29.700 0.158 0.000 0.750 211 E HN 0.083 nan 8.360 nan 0.000 0.452 212 V N 1.761 121.691 119.914 0.027 0.000 2.358 212 V HA -0.256 4.001 4.120 0.228 0.000 0.246 212 V C 2.400 178.468 176.094 -0.044 0.000 1.047 212 V CA 1.796 64.071 62.300 -0.041 0.000 1.035 212 V CB -0.442 31.305 31.823 -0.126 0.000 0.658 212 V HN 0.212 nan 8.190 nan 0.000 0.452 213 K N 0.726 121.103 120.400 -0.039 0.000 2.063 213 K HA -0.293 4.164 4.320 0.228 0.000 0.208 213 K C 2.009 178.597 176.600 -0.021 0.000 1.048 213 K CA 2.268 58.528 56.287 -0.045 0.000 0.928 213 K CB -0.269 32.223 32.500 -0.012 0.000 0.713 213 K HN 0.516 nan 8.250 nan 0.000 0.442 214 N N 0.280 118.995 118.700 0.025 0.000 2.106 214 N HA -0.136 4.740 4.740 0.228 0.000 0.188 214 N C 1.601 177.152 175.510 0.070 0.000 1.029 214 N CA 1.762 54.843 53.050 0.051 0.000 0.848 214 N CB -0.247 38.297 38.487 0.095 0.000 1.007 214 N HN 0.294 nan 8.380 nan 0.000 0.423 215 A N 0.005 122.875 122.820 0.084 0.000 1.908 215 A HA -0.153 4.304 4.320 0.228 0.000 0.218 215 A C 2.635 180.264 177.584 0.075 0.000 1.181 215 A CA 1.594 53.687 52.037 0.093 0.000 0.627 215 A CB -1.243 17.724 19.000 -0.054 0.000 0.818 215 A HN 0.593 nan 8.150 nan 0.000 0.445 216 C N -0.758 118.514 119.300 -0.047 0.000 2.425 216 C HA -0.059 4.538 4.460 0.228 0.000 0.277 216 C C 2.697 177.539 174.990 -0.246 0.000 1.280 216 C CA 1.318 60.162 59.018 -0.289 0.000 1.744 216 C CB -1.002 26.588 27.740 -0.250 0.000 1.989 216 C HN 0.746 nan 8.230 nan 0.000 0.491 217 K N 0.951 121.275 120.400 -0.126 0.000 2.057 217 K HA -0.176 4.281 4.320 0.228 0.000 0.206 217 K C 1.898 178.429 176.600 -0.115 0.000 1.050 217 K CA 1.467 57.687 56.287 -0.112 0.000 0.935 217 K CB -0.084 32.377 32.500 -0.065 0.000 0.715 217 K HN 0.158 nan 8.250 nan 0.000 0.439 218 K N -0.143 120.220 120.400 -0.062 0.000 2.147 218 K HA -0.127 4.330 4.320 0.228 0.000 0.205 218 K C 1.141 177.541 176.600 -0.334 0.000 1.049 218 K CA 1.344 57.557 56.287 -0.122 0.000 0.936 218 K CB -0.148 32.353 32.500 0.002 0.000 0.722 218 K HN 0.284 nan 8.250 nan 0.000 0.446 219 Y N 0.206 120.308 120.300 -0.329 0.000 2.485 219 Y HA 0.230 4.918 4.550 0.230 0.000 0.260 219 Y C -0.325 175.284 175.900 -0.485 0.000 1.173 219 Y CA -0.291 57.503 58.100 -0.510 0.000 1.252 219 Y CB 0.186 38.155 38.460 -0.817 0.000 1.123 219 Y HN -0.079 nan 8.280 nan 0.000 0.524 220 R N -0.429 119.914 120.500 -0.262 0.000 3.416 220 R HA -0.152 4.324 4.340 0.228 0.000 0.263 220 R C -0.569 175.611 176.300 -0.200 0.000 1.053 220 R CA 0.336 56.314 56.100 -0.203 0.000 0.705 220 R CB -2.495 27.707 30.300 -0.162 0.000 1.124 220 R HN 0.072 nan 8.270 nan 0.000 0.444 237 V N 1.343 121.430 119.914 0.289 0.000 2.358 237 V HA -0.198 4.059 4.120 0.228 0.000 0.246 237 V C 2.001 178.181 176.094 0.144 0.000 1.047 237 V CA 2.345 64.796 62.300 0.252 0.000 1.035 237 V CB -0.345 31.596 31.823 0.196 0.000 0.658 237 V HN 0.337 nan 8.190 nan 0.000 0.452 238 D N -0.867 119.611 120.400 0.131 0.000 2.264 238 D HA -0.114 4.663 4.640 0.228 0.000 0.208 238 D C 1.645 177.871 176.300 -0.124 0.000 0.966 238 D CA 1.165 55.175 54.000 0.017 0.000 0.864 238 D CB -0.206 40.610 40.800 0.028 0.000 0.933 238 D HN 0.601 nan 8.370 nan 0.000 0.499 239 H N -1.391 117.702 119.070 0.038 0.000 2.755 239 H HA 0.311 5.004 4.556 0.227 0.000 0.273 239 H C 0.192 175.550 175.328 0.050 0.000 1.055 239 H CA -0.025 56.050 56.048 0.045 0.000 1.191 239 H CB 0.610 30.394 29.762 0.037 0.000 1.536 239 H HN -0.176 nan 8.280 nan 0.000 0.529 240 S N 1.567 117.338 115.700 0.119 0.000 3.513 240 S HA 0.153 4.760 4.470 0.228 0.000 0.209 240 S C 1.160 175.808 174.600 0.080 0.000 1.446 240 S CA -0.201 58.027 58.200 0.046 0.000 1.150 240 S CB -0.599 62.641 63.200 0.067 0.000 1.266 240 S HN 0.507 nan 8.310 nan 0.000 0.502 241 I N -3.686 116.884 120.570 0.000 0.000 4.327 241 I HA 0.502 4.809 4.170 0.228 0.000 0.331 241 I C -0.521 175.402 176.117 -0.324 0.000 1.348 241 I CA -0.240 60.958 61.300 -0.169 0.000 1.152 241 I CB 0.294 38.074 38.000 -0.367 0.000 1.151 241 I HN 0.091 nan 8.210 nan 0.000 0.410 242 F N 0.949 120.900 119.950 0.002 0.000 2.507 242 F HA 0.602 5.265 4.527 0.226 0.000 0.327 242 F C -0.424 175.265 175.800 -0.185 0.000 1.068 242 F CA -0.814 57.113 58.000 -0.123 0.000 0.965 242 F CB 1.622 40.405 39.000 -0.362 0.000 1.192 242 F HN -0.266 nan 8.300 nan 0.000 0.476 243 F N 1.162 121.273 119.950 0.269 0.000 2.436 243 F HA 0.435 5.097 4.527 0.225 0.000 0.340 243 F C -0.911 174.954 175.800 0.109 0.000 1.113 243 F CA -0.886 57.303 58.000 0.315 0.000 1.022 243 F CB 1.042 40.264 39.000 0.370 0.000 1.128 243 F HN 0.228 nan 8.300 nan 0.000 0.466 244 Y N 3.997 124.634 120.300 0.562 0.000 2.342 244 Y HA 0.457 5.144 4.550 0.227 0.000 0.338 244 Y C -0.424 175.723 175.900 0.413 0.000 0.965 244 Y CA -1.016 57.415 58.100 0.552 0.000 1.159 244 Y CB 1.145 39.965 38.460 0.601 0.000 1.157 244 Y HN 0.357 nan 8.280 nan 0.000 0.486 245 L N 5.576 127.009 121.223 0.350 0.000 2.265 245 L HA 0.507 4.983 4.340 0.228 0.000 0.288 245 L C -0.960 176.015 176.870 0.176 0.000 1.058 245 L CA -0.526 54.417 54.840 0.172 0.000 0.809 245 L CB 0.299 42.314 42.059 -0.073 0.000 1.179 245 L HN 0.495 nan 8.230 nan 0.000 0.429 246 M N 3.791 123.536 119.600 0.241 0.000 2.311 246 M HA 0.357 4.973 4.480 0.228 0.000 0.325 246 M C -0.478 175.826 176.300 0.006 0.000 1.061 246 M CA -0.951 54.460 55.300 0.184 0.000 0.957 246 M CB 1.328 34.089 32.600 0.269 0.000 1.646 246 M HN 0.618 nan 8.290 nan 0.000 0.434 247 D N 3.285 123.585 120.400 -0.166 0.000 2.411 247 D HA 0.314 5.090 4.640 0.228 0.000 0.251 247 D C -2.185 173.708 176.300 -0.679 0.000 1.201 247 D CA -1.681 51.881 54.000 -0.730 0.000 0.996 247 D CB 0.089 40.593 40.800 -0.493 0.000 1.101 247 D HN 0.233 nan 8.370 nan 0.000 0.504 248 P HA -0.096 nan 4.420 nan 0.000 0.226 248 P C 0.215 177.379 177.300 -0.226 0.000 1.146 248 P CA 1.163 63.934 63.100 -0.549 0.000 0.773 248 P CB 0.084 31.405 31.700 -0.631 0.000 0.772 249 E N -1.842 118.266 120.200 -0.153 0.000 2.476 249 E HA 0.234 4.721 4.350 0.228 0.000 0.196 249 E C 1.098 177.685 176.600 -0.022 0.000 1.029 249 E CA 0.206 56.586 56.400 -0.032 0.000 0.896 249 E CB -0.190 29.534 29.700 0.041 0.000 1.012 249 E HN 0.095 nan 8.360 nan 0.000 0.475 250 G N 1.778 110.554 108.800 -0.040 0.000 2.143 250 G HA2 -0.249 3.848 3.960 0.228 0.000 0.248 250 G HA3 -0.249 3.848 3.960 0.228 0.000 0.248 250 G C 0.107 175.054 174.900 0.080 0.000 0.991 250 G CA 0.031 45.150 45.100 0.032 0.000 0.689 250 G HN 0.112 nan 8.290 nan 0.000 0.522 251 Q N -0.805 119.031 119.800 0.060 0.000 2.230 251 Q HA 0.566 5.042 4.340 0.228 0.000 0.253 251 Q C 0.000 176.097 176.000 0.161 0.000 0.919 251 Q CA -1.109 54.758 55.803 0.107 0.000 0.908 251 Q CB 1.373 30.161 28.738 0.083 0.000 1.245 251 Q HN 0.346 nan 8.270 nan 0.000 0.437 252 F N 2.734 122.720 119.950 0.060 0.000 2.504 252 F HA 0.086 4.749 4.527 0.226 0.000 0.369 252 F C 0.755 176.593 175.800 0.064 0.000 1.082 252 F CA -0.061 57.993 58.000 0.091 0.000 1.216 252 F CB 0.517 39.564 39.000 0.078 0.000 1.108 252 F HN 0.296 nan 8.300 nan 0.000 0.554 253 V N 0.584 120.110 119.914 -0.646 0.000 3.572 253 V HA 0.411 4.667 4.120 0.228 0.000 0.260 253 V C -0.485 175.075 176.094 -0.889 0.000 1.324 253 V CA 0.549 62.496 62.300 -0.588 0.000 1.068 253 V CB 0.022 31.640 31.823 -0.341 0.000 0.837 253 V HN 0.742 nan 8.190 nan 0.000 0.450 254 D N -0.677 118.975 120.400 -1.246 0.000 2.766 254 D HA 0.644 5.420 4.640 0.228 0.000 0.244 254 D C -1.210 174.881 176.300 -0.348 0.000 1.198 254 D CA 0.532 54.085 54.000 -0.745 0.000 0.739 254 D CB 1.788 42.319 40.800 -0.447 0.000 1.379 254 D HN 0.526 nan 8.370 nan 0.000 0.437 255 A N 1.786 124.633 122.820 0.045 0.000 2.331 255 A HA 0.732 5.188 4.320 0.228 0.000 0.320 255 A C -1.448 176.266 177.584 0.218 0.000 1.138 255 A CA -0.527 51.620 52.037 0.184 0.000 0.790 255 A CB 0.771 19.823 19.000 0.088 0.000 1.206 255 A HN 0.384 nan 8.150 nan 0.000 0.470 256 L N 2.859 124.251 121.223 0.281 0.000 2.294 256 L HA 0.575 5.052 4.340 0.228 0.000 0.283 256 L C 1.018 178.260 176.870 0.620 0.000 1.015 256 L CA 0.220 55.239 54.840 0.298 0.000 0.831 256 L CB 1.401 43.468 42.059 0.013 0.000 1.217 256 L HN 0.846 nan 8.230 nan 0.000 0.420 257 G N 1.851 111.049 108.800 0.663 0.000 2.525 257 G HA2 0.280 4.376 3.960 0.228 0.000 0.287 257 G HA3 0.280 4.376 3.960 0.228 0.000 0.287 257 G C 0.675 175.753 174.900 0.296 0.000 1.350 257 G CA -0.572 44.702 45.100 0.290 0.000 1.039 257 G HN 0.628 nan 8.290 nan 0.000 0.513 258 R N -0.302 120.234 120.500 0.061 0.000 2.280 258 R HA -0.016 4.461 4.340 0.228 0.000 0.207 258 R C 1.472 177.838 176.300 0.110 0.000 1.043 258 R CA 0.280 56.432 56.100 0.086 0.000 1.006 258 R CB 0.029 30.315 30.300 -0.022 0.000 0.885 258 R HN 0.373 nan 8.270 nan 0.000 0.467 259 N N 0.020 118.771 118.700 0.085 0.000 2.515 259 N HA -0.065 4.811 4.740 0.228 0.000 0.185 259 N C -0.478 175.002 175.510 -0.051 0.000 1.109 259 N CA 0.664 53.705 53.050 -0.015 0.000 0.903 259 N CB 0.209 38.640 38.487 -0.094 0.000 0.969 259 N HN 0.170 nan 8.380 nan 0.000 0.450 260 Y N 1.304 121.708 120.300 0.173 0.000 2.320 260 Y HA 0.092 4.779 4.550 0.228 0.000 0.334 260 Y C 0.694 176.765 175.900 0.284 0.000 1.055 260 Y CA -1.114 57.113 58.100 0.212 0.000 1.143 260 Y CB 0.835 39.447 38.460 0.254 0.000 1.193 260 Y HN 0.046 nan 8.280 nan 0.000 0.477 261 D N 0.718 121.340 120.400 0.369 0.000 2.564 261 D HA 0.036 4.812 4.640 0.228 0.000 0.273 261 D C 1.021 177.596 176.300 0.458 0.000 1.192 261 D CA -0.540 53.642 54.000 0.303 0.000 1.080 261 D CB 0.311 41.209 40.800 0.163 0.000 1.160 261 D HN 0.528 nan 8.370 nan 0.000 0.607 262 E N 0.021 120.408 120.200 0.312 0.000 2.273 262 E HA -0.242 4.245 4.350 0.228 0.000 0.198 262 E C 0.967 177.788 176.600 0.369 0.000 1.002 262 E CA 1.416 58.037 56.400 0.370 0.000 0.828 262 E CB -0.230 29.560 29.700 0.151 0.000 0.747 262 E HN 0.321 nan 8.360 nan 0.000 0.491 263 K N 0.189 120.728 120.400 0.232 0.000 2.240 263 K HA 0.070 4.527 4.320 0.228 0.000 0.202 263 K C 2.308 178.950 176.600 0.069 0.000 1.053 263 K CA 1.731 58.096 56.287 0.130 0.000 0.973 263 K CB -0.605 31.953 32.500 0.097 0.000 0.924 263 K HN 0.333 nan 8.250 nan 0.000 0.477 264 T N -1.697 112.927 114.554 0.117 0.000 2.915 264 T HA -0.056 4.430 4.350 0.228 0.000 0.269 264 T C 2.057 176.798 174.700 0.068 0.000 1.071 264 T CA 1.230 63.402 62.100 0.120 0.000 1.132 264 T CB -0.659 68.315 68.868 0.177 0.000 0.878 264 T HN 0.183 nan 8.240 nan 0.000 0.479 265 G N 1.062 109.836 108.800 -0.045 0.000 2.402 265 G HA2 -0.096 4.001 3.960 0.228 0.000 0.216 265 G HA3 -0.096 4.001 3.960 0.228 0.000 0.216 265 G C 1.617 175.922 174.900 -0.993 0.000 1.162 265 G CA 0.784 45.440 45.100 -0.740 0.000 0.777 265 G HN 0.472 nan 8.290 nan 0.000 0.539 266 V N 1.490 120.953 119.914 -0.752 0.000 2.343 266 V HA -0.161 4.095 4.120 0.228 0.000 0.247 266 V C 2.589 178.406 176.094 -0.463 0.000 1.051 266 V CA 2.141 64.101 62.300 -0.566 0.000 1.036 266 V CB -0.399 31.269 31.823 -0.259 0.000 0.654 266 V HN 0.292 nan 8.190 nan 0.000 0.451 267 D N -0.032 120.179 120.400 -0.314 0.000 2.123 267 D HA -0.212 4.565 4.640 0.228 0.000 0.196 267 D C 2.169 178.301 176.300 -0.280 0.000 0.992 267 D CA 1.525 55.370 54.000 -0.258 0.000 0.833 267 D CB -0.176 40.552 40.800 -0.119 0.000 0.954 267 D HN 0.306 nan 8.370 nan 0.000 0.455 268 K N 0.828 121.060 120.400 -0.281 0.000 2.057 268 K HA -0.015 4.442 4.320 0.228 0.000 0.206 268 K C 2.124 178.563 176.600 -0.269 0.000 1.050 268 K CA 0.646 56.776 56.287 -0.261 0.000 0.935 268 K CB -0.402 31.903 32.500 -0.325 0.000 0.715 268 K HN 0.131 nan 8.250 nan 0.000 0.439 269 I N -0.205 120.129 120.570 -0.393 0.000 2.202 269 I HA -0.250 4.057 4.170 0.228 0.000 0.242 269 I C 1.977 177.868 176.117 -0.377 0.000 1.091 269 I CA 0.825 61.902 61.300 -0.372 0.000 1.368 269 I CB -0.234 37.483 38.000 -0.471 0.000 1.058 269 I HN -0.076 nan 8.210 nan 0.000 0.410 270 V N 0.889 120.542 119.914 -0.435 0.000 2.287 270 V HA -0.347 3.909 4.120 0.228 0.000 0.248 270 V C 2.509 178.411 176.094 -0.320 0.000 1.053 270 V CA 2.303 64.336 62.300 -0.444 0.000 1.027 270 V CB -0.736 30.695 31.823 -0.653 0.000 0.646 270 V HN 0.512 nan 8.190 nan 0.000 0.447 271 E N -0.772 119.248 120.200 -0.300 0.000 2.070 271 E HA -0.288 4.199 4.350 0.228 0.000 0.197 271 E C 2.274 178.712 176.600 -0.270 0.000 1.004 271 E CA 1.766 58.003 56.400 -0.271 0.000 0.805 271 E CB -0.149 29.364 29.700 -0.312 0.000 0.744 271 E HN 0.704 nan 8.360 nan 0.000 0.451 272 H N -0.498 118.432 119.070 -0.232 0.000 2.357 272 H HA -0.083 4.610 4.556 0.228 0.000 0.301 272 H C 2.355 177.512 175.328 -0.285 0.000 1.082 272 H CA 1.546 57.469 56.048 -0.207 0.000 1.342 272 H CB -0.101 29.505 29.762 -0.259 0.000 1.389 272 H HN 0.127 nan 8.280 nan 0.000 0.511 273 V N 1.413 121.059 119.914 -0.448 0.000 2.307 273 V HA -0.205 4.052 4.120 0.228 0.000 0.245 273 V C 2.306 178.357 176.094 -0.072 0.000 1.045 273 V CA 1.613 63.576 62.300 -0.561 0.000 1.024 273 V CB -0.273 31.196 31.823 -0.589 0.000 0.651 273 V HN 0.348 nan 8.190 nan 0.000 0.449 274 K N 0.795 121.147 120.400 -0.081 0.000 2.288 274 K HA -0.067 4.389 4.320 0.228 0.000 0.201 274 K C 2.117 178.743 176.600 0.042 0.000 1.048 274 K CA 1.542 57.828 56.287 -0.001 0.000 0.956 274 K CB -0.184 32.296 32.500 -0.034 0.000 0.746 274 K HN 0.638 nan 8.250 nan 0.000 0.461 275 S N -0.447 115.278 115.700 0.042 0.000 2.556 275 S HA -0.021 4.585 4.470 0.228 0.000 0.216 275 S C 0.449 175.122 174.600 0.123 0.000 0.970 275 S CA -0.615 57.615 58.200 0.050 0.000 0.912 275 S CB -0.385 62.813 63.200 -0.003 0.000 0.790 275 S HN 0.254 nan 8.310 nan 0.000 0.504 276 Y N 2.420 122.789 120.300 0.115 0.000 2.610 276 Y HA 0.430 5.118 4.550 0.229 0.000 0.332 276 Y C -0.599 175.370 175.900 0.115 0.000 1.201 276 Y CA -0.099 58.113 58.100 0.188 0.000 1.465 276 Y CB 0.531 39.230 38.460 0.399 0.000 1.283 276 Y HN 0.060 nan 8.280 nan 0.000 0.563 277 V N 8.349 127.749 119.914 -0.857 0.000 2.733 277 V HA 0.329 4.585 4.120 0.228 0.000 0.306 277 V C -2.088 173.455 176.094 -0.917 0.000 1.084 277 V CA -1.729 60.161 62.300 -0.684 0.000 0.905 277 V CB 1.816 33.471 31.823 -0.279 0.000 1.010 277 V HN 0.811 nan 8.190 nan 0.000 0.424 278 P HA 0.273 nan 4.420 nan 0.000 0.271 278 P C 0.098 177.302 177.300 -0.159 0.000 1.233 278 P CA -0.002 62.921 63.100 -0.294 0.000 0.789 278 P CB 0.710 32.365 31.700 -0.074 0.000 0.951 279 A N 0.000 122.784 122.820 -0.060 0.000 2.254 279 A HA 0.000 4.457 4.320 0.228 0.000 0.244 279 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 279 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486