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 3qd6_1_D DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SXXXXXXXXP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL 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 119 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.515 175.510 0.009 0.000 1.280 119 N CA 0.000 53.053 53.050 0.005 0.000 0.885 119 N CB 0.000 38.490 38.487 0.005 0.000 1.341 120 P HA -0.195 nan 4.420 nan 0.000 0.218 120 P C 0.016 177.321 177.300 0.008 0.000 1.146 120 P CA 1.245 64.349 63.100 0.006 0.000 0.820 120 P CB 0.271 31.971 31.700 0.000 0.000 0.778 121 Q N 0.456 120.261 119.800 0.009 0.000 2.288 121 Q HA 0.434 4.775 4.340 0.001 0.000 0.254 121 Q C -0.638 175.382 176.000 0.032 0.000 0.932 121 Q CA -0.823 54.988 55.803 0.013 0.000 0.902 121 Q CB 0.714 29.457 28.738 0.009 0.000 1.203 121 Q HN -0.014 nan 8.270 nan 0.000 0.415 122 I N 2.149 122.749 120.570 0.051 0.000 2.297 122 I HA 0.571 4.742 4.170 0.001 0.000 0.291 122 I C -0.355 175.840 176.117 0.129 0.000 1.033 122 I CA -0.109 61.251 61.300 0.099 0.000 1.253 122 I CB 1.258 39.357 38.000 0.165 0.000 1.396 122 I HN 0.799 nan 8.210 nan 0.000 0.476 123 A N 4.712 127.593 122.820 0.102 0.000 2.594 123 A HA 1.007 5.327 4.320 0.001 0.000 0.295 123 A C -1.423 176.203 177.584 0.071 0.000 1.071 123 A CA -0.467 51.636 52.037 0.110 0.000 0.685 123 A CB 1.762 20.822 19.000 0.100 0.000 1.285 123 A HN 0.916 nan 8.150 nan 0.000 0.405 124 A N 0.648 123.506 122.820 0.063 0.000 2.547 124 A HA 0.732 5.053 4.320 0.001 0.000 0.297 124 A C -1.455 176.155 177.584 0.044 0.000 1.056 124 A CA -0.289 51.758 52.037 0.017 0.000 0.688 124 A CB 1.230 20.185 19.000 -0.075 0.000 1.282 124 A HN 1.923 nan 8.150 nan 0.000 0.400 125 H N 0.826 119.890 119.070 -0.011 0.000 3.013 125 H HA 0.638 5.194 4.556 0.001 0.000 0.326 125 H C -1.571 173.805 175.328 0.079 0.000 0.973 125 H CA -0.310 55.755 56.048 0.028 0.000 1.369 125 H CB 1.353 31.221 29.762 0.176 0.000 1.598 125 H HN 0.507 nan 8.280 nan 0.000 0.518 126 V N 5.619 125.302 119.914 -0.385 0.000 2.769 126 V HA 0.382 4.502 4.120 0.001 0.000 0.312 126 V C -0.043 175.998 176.094 -0.089 0.000 1.058 126 V CA -0.974 61.239 62.300 -0.144 0.000 0.952 126 V CB 1.787 33.577 31.823 -0.055 0.000 1.019 126 V HN 0.639 nan 8.190 nan 0.000 0.445 127 I N 2.320 122.989 120.570 0.165 0.000 2.428 127 I HA 0.339 4.509 4.170 0.001 0.000 0.296 127 I C 0.809 177.232 176.117 0.510 0.000 0.985 127 I CA -0.017 61.461 61.300 0.297 0.000 1.260 127 I CB 1.600 39.731 38.000 0.217 0.000 1.389 127 I HN 0.862 nan 8.210 nan 0.000 0.484 128 S N 4.952 120.995 115.700 0.570 0.000 2.579 128 S HA 0.364 4.835 4.470 0.001 0.000 0.275 128 S C -0.303 174.321 174.600 0.040 0.000 1.345 128 S CA -0.284 58.065 58.200 0.249 0.000 1.031 128 S CB 1.598 64.966 63.200 0.281 0.000 0.892 128 S HN 0.731 nan 8.310 nan 0.000 0.529 129 E N 0.325 120.361 120.200 -0.274 0.000 2.390 129 E HA 0.550 4.901 4.350 0.001 0.000 0.277 129 E C -0.764 175.367 176.600 -0.783 0.000 0.939 129 E CA -1.125 55.022 56.400 -0.421 0.000 0.769 129 E CB 1.793 31.373 29.700 -0.200 0.000 1.251 129 E HN 1.041 nan 8.360 nan 0.000 0.450 130 A N 2.018 124.405 122.820 -0.721 0.000 2.591 130 A HA 0.209 4.529 4.320 0.001 0.000 0.244 130 A C -0.236 177.189 177.584 -0.265 0.000 1.031 130 A CA 0.675 52.415 52.037 -0.496 0.000 0.767 130 A CB -0.120 18.749 19.000 -0.219 0.000 0.942 130 A HN 0.471 nan 8.150 nan 0.000 0.514 131 S N 0.790 116.413 115.700 -0.129 0.000 2.767 131 S HA 0.706 5.176 4.470 0.001 0.000 0.300 131 S C 0.178 174.755 174.600 -0.038 0.000 1.123 131 S CA -0.357 57.794 58.200 -0.082 0.000 0.992 131 S CB 1.609 64.775 63.200 -0.055 0.000 1.138 131 S HN 1.036 nan 8.310 nan 0.000 0.550 132 S N -0.246 115.429 115.700 -0.042 0.000 2.519 132 S HA 0.320 4.790 4.470 0.001 0.000 0.309 132 S C 0.552 175.136 174.600 -0.027 0.000 1.100 132 S CA -0.779 57.403 58.200 -0.030 0.000 1.059 132 S CB 0.674 63.853 63.200 -0.035 0.000 1.008 132 S HN 0.600 nan 8.310 nan 0.000 0.478 133 K N 2.293 122.682 120.400 -0.019 0.000 2.218 133 K HA -0.116 4.205 4.320 0.001 0.000 0.205 133 K C 1.844 178.426 176.600 -0.029 0.000 1.046 133 K CA 1.735 58.008 56.287 -0.022 0.000 0.933 133 K CB -0.491 31.999 32.500 -0.017 0.000 0.728 133 K HN 0.654 nan 8.250 nan 0.000 0.454 134 T N 0.257 114.794 114.554 -0.028 0.000 2.653 134 T HA -0.196 4.154 4.350 0.001 0.000 0.267 134 T C 1.113 175.794 174.700 -0.032 0.000 1.037 134 T CA 1.710 63.793 62.100 -0.029 0.000 1.159 134 T CB -0.102 68.748 68.868 -0.029 0.000 0.859 134 T HN 0.288 nan 8.240 nan 0.000 0.449 135 T N -0.482 114.050 114.554 -0.036 0.000 2.900 135 T HA 0.414 4.765 4.350 0.001 0.000 0.295 135 T C 0.849 175.526 174.700 -0.039 0.000 1.044 135 T CA -0.294 61.784 62.100 -0.037 0.000 0.995 135 T CB 1.606 70.450 68.868 -0.040 0.000 1.072 135 T HN 0.122 nan 8.240 nan 0.000 0.473 136 S N 1.975 117.653 115.700 -0.037 0.000 2.603 136 S HA 0.138 4.608 4.470 0.001 0.000 0.220 136 S C 0.630 175.214 174.600 -0.026 0.000 0.967 136 S CA -0.292 57.880 58.200 -0.047 0.000 0.920 136 S CB -0.213 62.946 63.200 -0.068 0.000 0.773 136 S HN 0.474 nan 8.310 nan 0.000 0.529 137 V N 3.324 123.236 119.914 -0.005 0.000 2.470 137 V HA 0.218 4.338 4.120 0.001 0.000 0.276 137 V C 0.406 176.479 176.094 -0.035 0.000 1.040 137 V CA -0.451 61.872 62.300 0.037 0.000 1.008 137 V CB 0.440 32.285 31.823 0.038 0.000 0.990 137 V HN 0.483 nan 8.190 nan 0.000 0.477 138 L N 5.230 126.416 121.223 -0.062 0.000 2.461 138 L HA 0.216 4.557 4.340 0.001 0.000 0.272 138 L C 0.493 177.051 176.870 -0.520 0.000 1.197 138 L CA -0.142 54.514 54.840 -0.307 0.000 0.836 138 L CB 0.294 42.096 42.059 -0.428 0.000 1.105 138 L HN 0.571 nan 8.230 nan 0.000 0.477 139 Q N 1.898 121.325 119.800 -0.621 0.000 2.235 139 Q HA 0.332 4.672 4.340 0.001 0.000 0.250 139 Q C -1.369 174.199 176.000 -0.721 0.000 0.909 139 Q CA -0.076 55.435 55.803 -0.487 0.000 0.910 139 Q CB 1.775 30.342 28.738 -0.284 0.000 1.223 139 Q HN 0.432 nan 8.270 nan 0.000 0.432 140 W N 0.328 121.661 121.300 0.056 0.000 2.883 140 W HA 0.685 5.346 4.660 0.001 0.000 0.335 140 W C -0.647 175.884 176.519 0.020 0.000 1.083 140 W CA -0.841 56.545 57.345 0.068 0.000 1.233 140 W CB 1.632 31.182 29.460 0.150 0.000 1.412 140 W HN 0.613 nan 8.180 nan 0.000 0.490 141 A N 1.247 124.193 122.820 0.209 0.000 2.355 141 A HA 0.535 4.856 4.320 0.001 0.000 0.317 141 A C -0.125 177.462 177.584 0.005 0.000 1.094 141 A CA -0.784 51.294 52.037 0.068 0.000 0.764 141 A CB 1.129 20.128 19.000 -0.002 0.000 1.230 141 A HN 0.766 nan 8.150 nan 0.000 0.448 142 E N 1.318 121.452 120.200 -0.111 0.000 2.441 142 E HA -0.036 4.315 4.350 0.001 0.000 0.210 142 E C 0.614 176.692 176.600 -0.870 0.000 1.306 142 E CA 0.209 56.365 56.400 -0.408 0.000 1.307 142 E CB -0.300 29.182 29.700 -0.363 0.000 1.297 142 E HN 0.625 nan 8.360 nan 0.000 0.440 143 K N -1.181 118.991 120.400 -0.381 0.000 2.632 143 K HA 0.610 4.931 4.320 0.001 0.000 0.267 143 K C 0.998 177.562 176.600 -0.061 0.000 1.028 143 K CA -0.423 55.699 56.287 -0.274 0.000 1.045 143 K CB 0.338 32.774 32.500 -0.107 0.000 1.400 143 K HN 0.001 nan 8.250 nan 0.000 0.522 144 G N 0.115 108.942 108.800 0.045 0.000 2.574 144 G HA2 -0.368 3.592 3.960 0.001 0.000 0.295 144 G HA3 -0.368 3.592 3.960 0.001 0.000 0.295 144 G C -0.526 174.547 174.900 0.288 0.000 1.300 144 G CA 0.695 45.894 45.100 0.164 0.000 0.944 144 G HN 0.691 nan 8.290 nan 0.000 0.551 145 Y N 2.152 122.600 120.300 0.248 0.000 2.971 145 Y HA 0.444 4.994 4.550 0.001 0.000 0.384 145 Y C 1.241 177.347 175.900 0.344 0.000 1.166 145 Y CA -0.465 57.787 58.100 0.255 0.000 1.973 145 Y CB -1.292 37.273 38.460 0.175 0.000 2.082 145 Y HN 0.593 nan 8.280 nan 0.000 0.420 146 Y N -1.508 118.956 120.300 0.273 0.000 2.286 146 Y HA 0.718 5.268 4.550 0.001 0.000 0.347 146 Y C -0.260 175.789 175.900 0.249 0.000 1.351 146 Y CA -1.673 56.578 58.100 0.253 0.000 1.640 146 Y CB 0.187 38.720 38.460 0.122 0.000 1.560 146 Y HN 0.018 nan 8.280 nan 0.000 0.574 147 T N 2.399 116.897 114.554 -0.094 0.000 3.193 147 T HA 0.431 4.782 4.350 0.001 0.000 0.332 147 T C -1.463 173.173 174.700 -0.107 0.000 1.208 147 T CA -0.465 61.498 62.100 -0.228 0.000 1.080 147 T CB 1.037 69.921 68.868 0.027 0.000 1.180 147 T HN 0.703 nan 8.240 nan 0.000 0.469 148 M N 3.364 122.872 119.600 -0.153 0.000 2.151 148 M HA 0.299 4.779 4.480 0.001 0.000 0.229 148 M C 1.262 177.551 176.300 -0.018 0.000 1.029 148 M CA -0.425 54.866 55.300 -0.015 0.000 0.765 148 M CB 0.381 33.032 32.600 0.085 0.000 1.969 148 M HN 0.629 nan 8.290 nan 0.000 0.352 149 S N 2.056 117.753 115.700 -0.006 0.000 2.422 149 S HA -0.212 4.259 4.470 0.001 0.000 0.241 149 S C 0.607 175.215 174.600 0.012 0.000 1.076 149 S CA 1.986 60.189 58.200 0.004 0.000 1.066 149 S CB -0.963 62.252 63.200 0.025 0.000 0.890 149 S HN 0.883 nan 8.310 nan 0.000 0.465 150 N N -0.159 118.555 118.700 0.023 0.000 3.514 150 N HA 0.089 4.830 4.740 0.001 0.000 0.268 150 N C -0.819 174.710 175.510 0.031 0.000 1.391 150 N CA -0.226 52.840 53.050 0.026 0.000 0.821 150 N CB -0.399 38.103 38.487 0.025 0.000 1.563 150 N HN 0.096 nan 8.380 nan 0.000 0.426 151 N N -0.185 118.533 118.700 0.029 0.000 2.601 151 N HA -0.011 4.730 4.740 0.001 0.000 0.201 151 N C -0.023 175.505 175.510 0.030 0.000 1.355 151 N CA 0.326 53.392 53.050 0.028 0.000 0.880 151 N CB -0.136 38.366 38.487 0.025 0.000 1.071 151 N HN 0.553 nan 8.380 nan 0.000 0.454 152 L N -0.000 121.245 121.223 0.037 0.000 2.693 152 L HA 0.232 4.572 4.340 0.001 0.000 0.235 152 L C -0.179 176.718 176.870 0.045 0.000 1.127 152 L CA -0.234 54.635 54.840 0.049 0.000 0.914 152 L CB 0.504 42.603 42.059 0.066 0.000 1.193 152 L HN 0.033 nan 8.230 nan 0.000 0.502 153 V N -2.831 117.098 119.914 0.025 0.000 2.624 153 V HA 0.512 4.632 4.120 0.001 0.000 0.294 153 V C -0.280 175.812 176.094 -0.003 0.000 1.077 153 V CA -0.567 61.729 62.300 -0.006 0.000 0.905 153 V CB 0.835 32.652 31.823 -0.011 0.000 1.025 153 V HN 0.147 nan 8.190 nan 0.000 0.440 154 T N 1.364 115.912 114.554 -0.010 0.000 2.940 154 T HA 0.762 5.112 4.350 0.001 0.000 0.288 154 T C -0.293 174.409 174.700 0.004 0.000 1.045 154 T CA -0.762 61.343 62.100 0.008 0.000 1.018 154 T CB 2.436 71.311 68.868 0.013 0.000 1.151 154 T HN 0.687 nan 8.240 nan 0.000 0.529 155 L N 1.815 123.055 121.223 0.028 0.000 2.719 155 L HA 0.279 4.619 4.340 0.001 0.000 0.236 155 L C -0.006 176.896 176.870 0.052 0.000 1.221 155 L CA -0.637 54.231 54.840 0.048 0.000 1.048 155 L CB 0.114 42.216 42.059 0.072 0.000 1.364 155 L HN 0.706 nan 8.230 nan 0.000 0.447 156 E N 2.569 122.792 120.200 0.038 0.000 2.694 156 E HA -0.216 4.134 4.350 0.001 0.000 0.250 156 E C 0.721 177.338 176.600 0.029 0.000 0.963 156 E CA 0.487 56.902 56.400 0.025 0.000 0.949 156 E CB 0.137 29.844 29.700 0.011 0.000 0.911 156 E HN 0.610 nan 8.360 nan 0.000 0.500 157 N N 1.925 120.635 118.700 0.015 0.000 2.678 157 N HA -0.302 4.439 4.740 0.001 0.000 0.250 157 N C 0.804 176.331 175.510 0.027 0.000 1.136 157 N CA 0.543 53.598 53.050 0.007 0.000 0.757 157 N CB -0.697 37.781 38.487 -0.016 0.000 1.135 157 N HN 0.829 nan 8.380 nan 0.000 0.565 158 G N -0.281 108.555 108.800 0.060 0.000 2.244 158 G HA2 -0.347 3.613 3.960 0.001 0.000 0.274 158 G HA3 -0.347 3.613 3.960 0.001 0.000 0.274 158 G C 0.685 175.675 174.900 0.150 0.000 1.002 158 G CA 1.236 46.395 45.100 0.099 0.000 0.740 158 G HN 0.650 nan 8.290 nan 0.000 0.516 159 K N -0.825 119.666 120.400 0.152 0.000 2.435 159 K HA 0.158 4.479 4.320 0.001 0.000 0.199 159 K C 1.021 177.827 176.600 0.342 0.000 1.153 159 K CA 0.775 57.173 56.287 0.185 0.000 0.974 159 K CB 0.525 33.039 32.500 0.023 0.000 0.997 159 K HN 0.687 nan 8.250 nan 0.000 0.547 160 Q N 0.587 120.549 119.800 0.269 0.000 2.435 160 Q HA 0.348 4.689 4.340 0.001 0.000 0.282 160 Q C -1.424 174.685 176.000 0.181 0.000 1.020 160 Q CA -0.758 55.235 55.803 0.316 0.000 0.820 160 Q CB 1.362 30.225 28.738 0.208 0.000 1.436 160 Q HN -0.034 nan 8.270 nan 0.000 0.395 161 L N 1.744 123.043 121.223 0.126 0.000 2.289 161 L HA 0.535 4.875 4.340 0.001 0.000 0.285 161 L C -0.548 176.294 176.870 -0.047 0.000 1.049 161 L CA -0.424 54.378 54.840 -0.065 0.000 0.804 161 L CB 1.741 43.603 42.059 -0.327 0.000 1.195 161 L HN 0.721 nan 8.230 nan 0.000 0.428 162 T N 2.290 116.811 114.554 -0.055 0.000 2.847 162 T HA 0.394 4.744 4.350 0.001 0.000 0.291 162 T C -0.149 174.502 174.700 -0.082 0.000 0.998 162 T CA -0.588 61.480 62.100 -0.055 0.000 0.967 162 T CB 1.656 70.514 68.868 -0.017 0.000 0.954 162 T HN 0.363 nan 8.240 nan 0.000 0.441 163 V N 1.945 121.775 119.914 -0.139 0.000 2.686 163 V HA 0.530 4.651 4.120 0.001 0.000 0.295 163 V C 0.797 176.876 176.094 -0.025 0.000 1.057 163 V CA -0.410 61.812 62.300 -0.129 0.000 1.012 163 V CB 1.396 32.997 31.823 -0.369 0.000 1.006 163 V HN 0.791 nan 8.190 nan 0.000 0.477 164 K N 1.574 121.995 120.400 0.036 0.000 2.214 164 K HA 0.277 4.598 4.320 0.001 0.000 0.201 164 K C 0.722 177.370 176.600 0.079 0.000 1.049 164 K CA 0.221 56.536 56.287 0.047 0.000 0.978 164 K CB 0.268 32.793 32.500 0.041 0.000 0.842 164 K HN 0.622 nan 8.250 nan 0.000 0.474 165 R N 1.982 122.559 120.500 0.127 0.000 2.254 165 R HA 0.113 4.454 4.340 0.001 0.000 0.318 165 R C -0.029 176.390 176.300 0.198 0.000 1.031 165 R CA -0.364 55.813 56.100 0.128 0.000 0.905 165 R CB 1.068 31.427 30.300 0.098 0.000 1.050 165 R HN 0.074 nan 8.270 nan 0.000 0.456 166 Q N 1.700 121.583 119.800 0.139 0.000 2.361 166 Q HA 0.207 4.548 4.340 0.001 0.000 0.276 166 Q C -0.168 175.914 176.000 0.138 0.000 1.022 166 Q CA 0.839 56.736 55.803 0.158 0.000 0.898 166 Q CB 1.256 30.049 28.738 0.092 0.000 1.246 166 Q HN 0.908 nan 8.270 nan 0.000 0.410 167 G N 1.856 110.766 108.800 0.183 0.000 2.335 167 G HA2 0.244 4.205 3.960 0.001 0.000 0.291 167 G HA3 0.244 4.205 3.960 0.001 0.000 0.291 167 G C -2.190 172.742 174.900 0.053 0.000 1.261 167 G CA -0.756 44.348 45.100 0.007 0.000 0.871 167 G HN 0.492 nan 8.290 nan 0.000 0.491 168 L N 1.271 122.430 121.223 -0.107 0.000 2.301 168 L HA 0.728 5.068 4.340 0.001 0.000 0.278 168 L C -1.251 175.579 176.870 -0.067 0.000 1.022 168 L CA -1.154 53.691 54.840 0.008 0.000 0.854 168 L CB 0.155 42.209 42.059 -0.008 0.000 1.226 168 L HN 0.469 nan 8.230 nan 0.000 0.429 169 Y N 2.933 123.294 120.300 0.102 0.000 2.496 169 Y HA 0.400 4.950 4.550 0.001 0.000 0.331 169 Y C -0.684 175.316 175.900 0.166 0.000 1.140 169 Y CA -0.540 57.635 58.100 0.124 0.000 1.166 169 Y CB 1.281 39.803 38.460 0.104 0.000 1.249 169 Y HN 0.467 nan 8.280 nan 0.000 0.479 170 Y N 4.241 124.697 120.300 0.260 0.000 2.369 170 Y HA 0.554 5.105 4.550 0.001 0.000 0.337 170 Y C -0.710 175.362 175.900 0.285 0.000 0.961 170 Y CA -1.319 56.901 58.100 0.200 0.000 1.186 170 Y CB 0.442 38.982 38.460 0.133 0.000 1.139 170 Y HN 0.555 nan 8.280 nan 0.000 0.494 171 I N 7.264 127.753 120.570 -0.134 0.000 2.562 171 I HA 0.710 4.881 4.170 0.001 0.000 0.301 171 I C -1.797 174.236 176.117 -0.140 0.000 1.003 171 I CA -0.845 60.421 61.300 -0.057 0.000 1.127 171 I CB 1.664 39.672 38.000 0.014 0.000 1.304 171 I HN 0.655 nan 8.210 nan 0.000 0.446 172 Y N 3.973 124.210 120.300 -0.104 0.000 2.625 172 Y HA 0.940 5.490 4.550 0.001 0.000 0.338 172 Y C -1.352 174.583 175.900 0.058 0.000 1.123 172 Y CA -0.967 57.086 58.100 -0.079 0.000 1.046 172 Y CB 1.102 39.575 38.460 0.023 0.000 1.299 172 Y HN 0.912 nan 8.280 nan 0.000 0.464 173 A N 1.830 124.679 122.820 0.048 0.000 2.565 173 A HA 0.556 4.876 4.320 0.001 0.000 0.298 173 A C -2.022 175.574 177.584 0.019 0.000 1.062 173 A CA -0.650 51.414 52.037 0.045 0.000 0.723 173 A CB 1.792 20.753 19.000 -0.065 0.000 1.282 173 A HN 0.970 nan 8.150 nan 0.000 0.400 174 Q N 1.415 121.325 119.800 0.184 0.000 2.333 174 Q HA 0.731 5.071 4.340 0.001 0.000 0.267 174 Q C -1.908 174.278 176.000 0.310 0.000 1.012 174 Q CA -0.620 55.335 55.803 0.255 0.000 0.824 174 Q CB 2.110 31.076 28.738 0.381 0.000 1.290 174 Q HN 0.696 nan 8.270 nan 0.000 0.449 175 V N 3.411 123.497 119.914 0.287 0.000 2.482 175 V HA 0.390 4.511 4.120 0.001 0.000 0.295 175 V C -0.707 175.526 176.094 0.233 0.000 1.026 175 V CA -0.575 61.905 62.300 0.300 0.000 0.856 175 V CB 2.048 34.073 31.823 0.337 0.000 1.001 175 V HN 0.885 nan 8.190 nan 0.000 0.424 176 T N 6.658 121.305 114.554 0.156 0.000 2.749 176 T HA 0.703 5.053 4.350 0.001 0.000 0.287 176 T C -0.527 174.089 174.700 -0.140 0.000 0.970 176 T CA -0.139 61.943 62.100 -0.031 0.000 0.980 176 T CB 0.446 69.317 68.868 0.003 0.000 0.924 176 T HN 0.517 nan 8.240 nan 0.000 0.456 177 F N -0.124 119.595 119.950 -0.385 0.000 2.611 177 F HA 0.810 5.337 4.527 0.001 0.000 0.324 177 F C -0.733 174.869 175.800 -0.330 0.000 1.061 177 F CA -1.771 55.966 58.000 -0.437 0.000 0.954 177 F CB 0.857 39.339 39.000 -0.863 0.000 1.301 177 F HN 0.463 nan 8.300 nan 0.000 0.482 178 c N 2.797 121.345 118.600 -0.087 0.000 2.386 178 c HA 0.633 5.203 4.570 0.001 0.000 0.318 178 c C 0.634 174.774 174.090 0.082 0.000 1.128 178 c CA -0.335 55.927 56.329 -0.111 0.000 1.438 178 c CB -0.587 41.844 42.510 -0.133 0.000 1.987 178 c HN 1.088 nan 8.230 nan 0.000 0.426 189 F N 2.180 121.866 119.950 -0.439 0.000 1.991 189 F HA -0.210 4.317 4.527 0.001 0.000 0.466 189 F C -0.213 175.387 175.800 -0.333 0.000 0.832 189 F CA 1.096 58.819 58.000 -0.463 0.000 1.007 189 F CB 0.183 38.558 39.000 -1.042 0.000 0.782 189 F HN 0.090 nan 8.300 nan 0.000 0.503 190 I N 6.802 127.087 120.570 -0.474 0.000 2.439 190 I HA 0.365 4.535 4.170 0.001 0.000 0.283 190 I C -0.189 175.781 176.117 -0.246 0.000 1.023 190 I CA -0.726 60.442 61.300 -0.219 0.000 1.100 190 I CB 1.462 39.364 38.000 -0.163 0.000 1.238 190 I HN 0.676 nan 8.210 nan 0.000 0.445 191 A N 5.109 127.913 122.820 -0.027 0.000 2.310 191 A HA 0.685 5.005 4.320 0.001 0.000 0.300 191 A C -0.065 177.497 177.584 -0.037 0.000 1.269 191 A CA -0.165 51.877 52.037 0.008 0.000 0.909 191 A CB 0.254 19.358 19.000 0.174 0.000 1.144 191 A HN 0.626 nan 8.150 nan 0.000 0.540 192 S N 1.281 116.924 115.700 -0.095 0.000 2.593 192 S HA 0.514 4.985 4.470 0.001 0.000 0.297 192 S C -0.162 174.327 174.600 -0.185 0.000 1.112 192 S CA -0.443 57.684 58.200 -0.122 0.000 1.043 192 S CB 1.455 64.575 63.200 -0.134 0.000 1.054 192 S HN 0.767 nan 8.310 nan 0.000 0.516 193 L N 2.100 123.189 121.223 -0.224 0.000 3.096 193 L HA 0.443 4.783 4.340 0.001 0.000 0.247 193 L C -0.326 176.269 176.870 -0.460 0.000 1.321 193 L CA -0.308 54.340 54.840 -0.320 0.000 1.044 193 L CB -0.678 41.244 42.059 -0.229 0.000 1.434 193 L HN 0.704 nan 8.230 nan 0.000 0.533 194 C N 1.225 120.196 119.300 -0.548 0.000 2.431 194 C HA 0.106 4.567 4.460 0.001 0.000 0.397 194 C C 0.527 175.018 174.990 -0.831 0.000 1.436 194 C CA 0.005 58.664 59.018 -0.599 0.000 1.596 194 C CB -0.773 26.684 27.740 -0.471 0.000 2.550 194 C HN 0.619 nan 8.230 nan 0.000 0.596 195 L N 4.708 125.677 121.223 -0.424 0.000 2.322 195 L HA 0.669 5.010 4.340 0.001 0.000 0.281 195 L C -0.477 176.402 176.870 0.014 0.000 1.014 195 L CA -0.257 54.446 54.840 -0.229 0.000 0.815 195 L CB 1.122 43.050 42.059 -0.219 0.000 1.247 195 L HN 0.565 nan 8.230 nan 0.000 0.421 196 K N 3.269 123.783 120.400 0.190 0.000 2.464 196 K HA 0.527 4.848 4.320 0.001 0.000 0.252 196 K C -0.991 175.664 176.600 0.092 0.000 1.000 196 K CA -0.165 56.239 56.287 0.195 0.000 0.951 196 K CB 1.055 33.733 32.500 0.298 0.000 1.183 196 K HN 0.668 nan 8.250 nan 0.000 0.445 197 S N 4.775 120.502 115.700 0.044 0.000 2.578 197 S HA 0.609 5.079 4.470 0.001 0.000 0.283 197 S C -2.444 172.154 174.600 -0.005 0.000 1.195 197 S CA -1.667 56.543 58.200 0.016 0.000 1.050 197 S CB 0.580 63.784 63.200 0.008 0.000 1.012 197 S HN 0.581 nan 8.310 nan 0.000 0.511 198 P HA 0.201 nan 4.420 nan 0.000 0.267 198 P C 0.713 177.983 177.300 -0.050 0.000 1.209 198 P CA 0.855 63.939 63.100 -0.027 0.000 0.763 198 P CB 0.255 31.945 31.700 -0.017 0.000 0.816 199 G N 3.224 111.975 108.800 -0.083 0.000 2.159 199 G HA2 -0.241 3.719 3.960 0.001 0.000 0.256 199 G HA3 -0.241 3.719 3.960 0.001 0.000 0.256 199 G C 0.052 174.836 174.900 -0.194 0.000 0.977 199 G CA -0.272 44.752 45.100 -0.126 0.000 0.652 199 G HN 0.640 nan 8.290 nan 0.000 0.531 200 R N -0.836 119.559 120.500 -0.174 0.000 2.628 200 R HA 0.579 4.920 4.340 0.001 0.000 0.288 200 R C -0.366 175.842 176.300 -0.153 0.000 0.980 200 R CA -1.018 54.968 56.100 -0.190 0.000 0.891 200 R CB 1.091 31.355 30.300 -0.060 0.000 1.188 200 R HN 0.029 nan 8.270 nan 0.000 0.450 201 F N 2.166 122.125 119.950 0.015 0.000 2.602 201 F HA -0.040 4.487 4.527 0.001 0.000 0.367 201 F C 1.394 177.208 175.800 0.024 0.000 1.126 201 F CA -0.125 57.886 58.000 0.018 0.000 1.321 201 F CB 0.285 39.291 39.000 0.011 0.000 1.094 201 F HN 0.501 nan 8.300 nan 0.000 0.594 202 E N 3.417 123.754 120.200 0.229 0.000 2.422 202 E HA 0.342 4.692 4.350 0.001 0.000 0.260 202 E C 0.117 176.780 176.600 0.106 0.000 1.108 202 E CA -0.623 55.874 56.400 0.162 0.000 0.943 202 E CB 0.899 30.742 29.700 0.239 0.000 0.961 202 E HN 0.722 nan 8.360 nan 0.000 0.443 203 R N 1.580 122.093 120.500 0.021 0.000 2.926 203 R HA 0.601 4.941 4.340 0.001 0.000 0.106 203 R C -0.379 175.858 176.300 -0.104 0.000 0.788 203 R CA -0.912 55.174 56.100 -0.024 0.000 0.536 203 R CB 0.542 30.833 30.300 -0.016 0.000 0.665 203 R HN 0.524 nan 8.270 nan 0.000 0.348 204 I N 1.638 122.133 120.570 -0.124 0.000 2.529 204 I HA 0.200 4.371 4.170 0.001 0.000 0.284 204 I C 0.619 176.617 176.117 -0.199 0.000 1.088 204 I CA -0.463 60.740 61.300 -0.162 0.000 1.062 204 I CB 2.458 40.398 38.000 -0.101 0.000 1.218 204 I HN 0.497 nan 8.210 nan 0.000 0.442 205 L N 5.226 126.256 121.223 -0.321 0.000 2.071 205 L HA 0.206 4.546 4.340 0.001 0.000 0.201 205 L C -0.080 176.684 176.870 -0.177 0.000 1.076 205 L CA 1.055 55.597 54.840 -0.496 0.000 0.755 205 L CB 0.181 41.639 42.059 -1.002 0.000 0.915 205 L HN 0.393 nan 8.230 nan 0.000 0.445 206 L N -1.333 119.812 121.223 -0.131 0.000 2.341 206 L HA 0.531 4.871 4.340 0.001 0.000 0.254 206 L C -0.817 176.027 176.870 -0.043 0.000 1.040 206 L CA -0.519 54.316 54.840 -0.009 0.000 0.837 206 L CB 1.950 44.048 42.059 0.064 0.000 1.425 206 L HN 0.066 nan 8.230 nan 0.000 0.414 207 R N 0.186 120.682 120.500 -0.005 0.000 2.536 207 R HA 0.806 5.147 4.340 0.001 0.000 0.269 207 R C -1.446 174.868 176.300 0.024 0.000 1.113 207 R CA -0.682 55.410 56.100 -0.013 0.000 0.948 207 R CB 2.245 32.527 30.300 -0.030 0.000 1.237 207 R HN 0.747 nan 8.270 nan 0.000 0.441 208 A N 1.809 124.653 122.820 0.040 0.000 2.343 208 A HA 0.858 5.179 4.320 0.001 0.000 0.308 208 A C -0.800 176.833 177.584 0.083 0.000 1.092 208 A CA -0.494 51.589 52.037 0.076 0.000 0.751 208 A CB 1.552 20.620 19.000 0.112 0.000 1.203 208 A HN 0.748 nan 8.150 nan 0.000 0.452 209 A N 2.138 125.001 122.820 0.072 0.000 2.261 209 A HA 0.901 5.222 4.320 0.001 0.000 0.323 209 A C -0.118 177.529 177.584 0.105 0.000 1.107 209 A CA -0.728 51.347 52.037 0.063 0.000 0.883 209 A CB 0.960 19.974 19.000 0.023 0.000 1.251 209 A HN 0.882 nan 8.150 nan 0.000 0.502 210 N N -0.777 117.978 118.700 0.091 0.000 2.827 210 N HA 0.185 4.926 4.740 0.001 0.000 0.248 210 N C -1.555 173.974 175.510 0.032 0.000 1.074 210 N CA -0.212 52.915 53.050 0.128 0.000 1.042 210 N CB 1.729 40.396 38.487 0.300 0.000 1.684 210 N HN 0.545 nan 8.380 nan 0.000 0.542 211 T N 2.804 117.362 114.554 0.008 0.000 2.897 211 T HA 0.244 4.594 4.350 0.001 0.000 0.294 211 T C 0.063 174.756 174.700 -0.011 0.000 1.004 211 T CA -0.192 61.865 62.100 -0.073 0.000 1.106 211 T CB 0.173 69.041 68.868 -0.001 0.000 0.949 211 T HN 0.264 nan 8.240 nan 0.000 0.520 212 H N 1.585 120.764 119.070 0.181 0.000 2.871 212 H HA 0.234 4.790 4.556 0.001 0.000 0.355 212 H C 0.673 176.061 175.328 0.100 0.000 1.092 212 H CA 0.001 56.161 56.048 0.188 0.000 1.420 212 H CB 0.411 30.265 29.762 0.152 0.000 1.400 212 H HN 0.609 nan 8.280 nan 0.000 0.604 213 S N 0.328 116.140 115.700 0.186 0.000 2.472 213 S HA 0.277 4.747 4.470 0.001 0.000 0.303 213 S C 0.101 174.741 174.600 0.068 0.000 1.099 213 S CA -1.067 57.184 58.200 0.084 0.000 1.077 213 S CB 1.415 64.628 63.200 0.021 0.000 1.031 213 S HN 0.594 nan 8.310 nan 0.000 0.487 214 S N 1.898 117.627 115.700 0.049 0.000 3.483 214 S HA 0.626 5.097 4.470 0.001 0.000 0.274 214 S C 0.287 174.896 174.600 0.014 0.000 1.289 214 S CA -0.621 57.598 58.200 0.031 0.000 0.938 214 S CB -0.553 62.664 63.200 0.029 0.000 1.453 214 S HN 1.109 nan 8.310 nan 0.000 0.494 215 A N 3.349 126.171 122.820 0.004 0.000 2.263 215 A HA 0.658 4.978 4.320 0.001 0.000 0.318 215 A C 0.953 178.532 177.584 -0.009 0.000 1.111 215 A CA -0.992 51.040 52.037 -0.008 0.000 0.901 215 A CB 0.531 19.518 19.000 -0.022 0.000 1.280 215 A HN 0.615 nan 8.150 nan 0.000 0.503 216 K N -0.050 120.343 120.400 -0.012 0.000 1.974 216 K HA -0.178 4.143 4.320 0.001 0.000 0.231 216 K C -0.974 175.618 176.600 -0.013 0.000 1.035 216 K CA 2.419 58.700 56.287 -0.010 0.000 1.044 216 K CB -1.358 31.136 32.500 -0.011 0.000 0.738 216 K HN 0.552 nan 8.250 nan 0.000 0.447 217 P HA 0.034 nan 4.420 nan 0.000 0.219 217 P C 0.553 177.839 177.300 -0.023 0.000 1.154 217 P CA 1.061 64.150 63.100 -0.019 0.000 0.826 217 P CB 0.349 32.035 31.700 -0.023 0.000 0.795 218 c N -6.369 112.212 118.600 -0.031 0.000 4.230 218 c HA 0.509 5.080 4.570 0.001 0.000 0.344 218 c C 0.863 174.923 174.090 -0.049 0.000 2.663 218 c CA -0.351 55.960 56.329 -0.029 0.000 1.498 218 c CB -1.028 41.465 42.510 -0.029 0.000 2.217 218 c HN 0.434 nan 8.230 nan 0.000 0.441 219 G N 3.128 111.888 108.800 -0.066 0.000 2.511 219 G HA2 -0.067 3.894 3.960 0.001 0.000 0.175 219 G HA3 -0.067 3.894 3.960 0.001 0.000 0.175 219 G C 0.009 174.807 174.900 -0.171 0.000 0.233 219 G CA 0.748 45.792 45.100 -0.093 0.000 1.033 219 G HN 0.930 nan 8.290 nan 0.000 0.464 220 Q N 0.568 120.234 119.800 -0.223 0.000 2.967 220 Q HA 0.419 4.760 4.340 0.001 0.000 0.201 220 Q C 0.455 176.184 176.000 -0.452 0.000 1.148 220 Q CA 0.463 56.046 55.803 -0.367 0.000 1.177 220 Q CB 0.411 28.933 28.738 -0.360 0.000 1.323 220 Q HN 0.783 nan 8.270 nan 0.000 0.676 221 Q N -0.933 118.496 119.800 -0.619 0.000 2.616 221 Q HA 0.219 4.559 4.340 0.001 0.000 0.254 221 Q C -1.997 173.672 176.000 -0.552 0.000 0.975 221 Q CA -0.033 55.397 55.803 -0.621 0.000 0.976 221 Q CB 1.817 29.982 28.738 -0.955 0.000 1.594 221 Q HN 0.543 nan 8.270 nan 0.000 0.425 222 S N 2.886 118.464 115.700 -0.203 0.000 2.568 222 S HA 0.792 5.262 4.470 0.001 0.000 0.302 222 S C -0.758 173.893 174.600 0.085 0.000 1.082 222 S CA -0.566 57.623 58.200 -0.017 0.000 1.009 222 S CB 0.910 64.166 63.200 0.093 0.000 1.069 222 S HN 0.495 nan 8.310 nan 0.000 0.500 223 I N 1.743 122.424 120.570 0.184 0.000 2.582 223 I HA 0.362 4.532 4.170 0.001 0.000 0.292 223 I C -0.962 175.314 176.117 0.265 0.000 1.066 223 I CA -0.574 60.863 61.300 0.228 0.000 1.053 223 I CB 2.188 40.351 38.000 0.272 0.000 1.241 223 I HN 0.659 nan 8.210 nan 0.000 0.421 224 H N 5.564 124.728 119.070 0.158 0.000 2.529 224 H HA 0.736 5.293 4.556 0.001 0.000 0.348 224 H C -1.716 173.710 175.328 0.164 0.000 1.079 224 H CA -0.414 55.737 56.048 0.173 0.000 1.198 224 H CB 1.407 31.260 29.762 0.152 0.000 1.521 224 H HN 0.324 nan 8.280 nan 0.000 0.514 225 L N 3.813 124.911 121.223 -0.209 0.000 2.362 225 L HA 0.786 5.127 4.340 0.001 0.000 0.271 225 L C -0.005 176.824 176.870 -0.069 0.000 1.002 225 L CA -0.240 54.577 54.840 -0.038 0.000 0.818 225 L CB 2.224 44.278 42.059 -0.009 0.000 1.298 225 L HN 0.884 nan 8.230 nan 0.000 0.420 226 G N 0.186 109.031 108.800 0.075 0.000 2.716 226 G HA2 0.642 4.602 3.960 0.001 0.000 0.299 226 G HA3 0.642 4.602 3.960 0.001 0.000 0.299 226 G C -1.282 173.580 174.900 -0.063 0.000 1.450 226 G CA -0.010 45.079 45.100 -0.017 0.000 0.968 226 G HN 0.842 nan 8.290 nan 0.000 0.566 227 G N -0.947 107.665 108.800 -0.314 0.000 2.601 227 G HA2 0.639 4.599 3.960 0.001 0.000 0.291 227 G HA3 0.639 4.599 3.960 0.001 0.000 0.291 227 G C -1.549 173.000 174.900 -0.585 0.000 1.456 227 G CA -0.502 44.395 45.100 -0.338 0.000 0.804 227 G HN 1.125 nan 8.290 nan 0.000 0.499 228 V N 0.901 120.453 119.914 -0.603 0.000 2.383 228 V HA 0.660 4.781 4.120 0.001 0.000 0.275 228 V C -0.782 174.898 176.094 -0.691 0.000 1.036 228 V CA -0.143 61.937 62.300 -0.367 0.000 0.889 228 V CB 0.137 31.899 31.823 -0.102 0.000 0.985 228 V HN 0.484 nan 8.190 nan 0.000 0.459 229 F N 1.696 121.699 119.950 0.087 0.000 2.603 229 F HA 0.477 5.004 4.527 0.001 0.000 0.317 229 F C 0.241 176.112 175.800 0.118 0.000 1.066 229 F CA -0.966 57.080 58.000 0.076 0.000 0.941 229 F CB 1.594 40.618 39.000 0.040 0.000 1.291 229 F HN 0.314 nan 8.300 nan 0.000 0.472 230 E N 3.148 123.528 120.200 0.300 0.000 2.089 230 E HA 0.348 4.699 4.350 0.001 0.000 0.284 230 E C -1.481 175.245 176.600 0.209 0.000 1.023 230 E CA -0.111 56.419 56.400 0.217 0.000 0.819 230 E CB 0.608 30.394 29.700 0.144 0.000 1.076 230 E HN 0.600 nan 8.360 nan 0.000 0.396 231 L N 4.693 126.073 121.223 0.261 0.000 2.317 231 L HA 0.273 4.613 4.340 0.001 0.000 0.281 231 L C 0.397 177.367 176.870 0.166 0.000 1.024 231 L CA -0.888 54.053 54.840 0.169 0.000 0.810 231 L CB 1.607 43.702 42.059 0.060 0.000 1.240 231 L HN 0.471 nan 8.230 nan 0.000 0.427 232 Q N 2.317 122.172 119.800 0.091 0.000 2.248 232 Q HA 0.548 4.888 4.340 0.001 0.000 0.263 232 Q C -2.754 173.280 176.000 0.058 0.000 1.007 232 Q CA -2.784 53.065 55.803 0.077 0.000 0.877 232 Q CB 0.763 29.532 28.738 0.050 0.000 1.315 232 Q HN 0.228 nan 8.270 nan 0.000 0.454 233 P HA 0.017 nan 4.420 nan 0.000 0.263 233 P C 0.603 177.915 177.300 0.020 0.000 1.175 233 P CA 1.982 65.107 63.100 0.042 0.000 0.761 233 P CB 0.080 31.804 31.700 0.040 0.000 0.794 234 G N 1.602 110.408 108.800 0.010 0.000 2.179 234 G HA2 -0.198 3.763 3.960 0.001 0.000 0.260 234 G HA3 -0.198 3.763 3.960 0.001 0.000 0.260 234 G C 0.435 175.333 174.900 -0.002 0.000 0.977 234 G CA 0.003 45.104 45.100 0.002 0.000 0.641 234 G HN 0.857 nan 8.290 nan 0.000 0.533 235 A N -0.168 122.648 122.820 -0.008 0.000 2.371 235 A HA 0.771 5.092 4.320 0.001 0.000 0.257 235 A C 0.590 178.166 177.584 -0.013 0.000 1.089 235 A CA 0.948 52.981 52.037 -0.006 0.000 0.794 235 A CB 0.699 19.691 19.000 -0.013 0.000 1.029 235 A HN 1.131 nan 8.150 nan 0.000 0.488 236 S N -0.381 115.342 115.700 0.037 0.000 2.568 236 S HA 0.687 5.158 4.470 0.001 0.000 0.293 236 S C -0.347 174.357 174.600 0.174 0.000 1.089 236 S CA -0.403 57.848 58.200 0.085 0.000 0.945 236 S CB 1.668 64.935 63.200 0.112 0.000 1.077 236 S HN 1.468 nan 8.310 nan 0.000 0.485 237 V N 0.214 120.253 119.914 0.207 0.000 2.864 237 V HA 1.016 5.136 4.120 0.001 0.000 0.314 237 V C -1.165 175.239 176.094 0.516 0.000 1.073 237 V CA -1.035 61.400 62.300 0.224 0.000 0.956 237 V CB 1.037 32.922 31.823 0.104 0.000 1.023 237 V HN 0.911 nan 8.190 nan 0.000 0.435 238 F N 0.761 120.779 119.950 0.114 0.000 2.678 238 F HA 0.870 5.398 4.527 0.001 0.000 0.308 238 F C -1.167 174.507 175.800 -0.210 0.000 1.118 238 F CA -1.415 56.588 58.000 0.004 0.000 0.959 238 F CB 1.096 40.146 39.000 0.082 0.000 1.305 238 F HN 0.424 nan 8.300 nan 0.000 0.443 239 V N 2.405 122.181 119.914 -0.230 0.000 2.481 239 V HA 0.492 4.612 4.120 0.001 0.000 0.286 239 V C -0.803 175.300 176.094 0.016 0.000 1.042 239 V CA -0.425 61.755 62.300 -0.201 0.000 0.928 239 V CB 1.457 33.208 31.823 -0.119 0.000 0.986 239 V HN 0.801 nan 8.190 nan 0.000 0.462 240 N N 3.766 122.440 118.700 -0.044 0.000 2.504 240 N HA 0.478 5.218 4.740 0.001 0.000 0.280 240 N C -0.892 174.565 175.510 -0.088 0.000 1.052 240 N CA -0.381 52.665 53.050 -0.006 0.000 0.887 240 N CB 1.957 40.461 38.487 0.029 0.000 1.323 240 N HN 0.537 nan 8.380 nan 0.000 0.509 241 V N 1.240 121.083 119.914 -0.118 0.000 2.975 241 V HA 0.626 4.746 4.120 0.001 0.000 0.318 241 V C 1.521 177.400 176.094 -0.358 0.000 1.077 241 V CA -0.049 62.081 62.300 -0.284 0.000 1.000 241 V CB 0.852 32.513 31.823 -0.270 0.000 1.066 241 V HN 0.685 nan 8.190 nan 0.000 0.452 242 T N -2.600 111.591 114.554 -0.605 0.000 3.014 242 T HA 0.069 4.419 4.350 0.001 0.000 0.263 242 T C 0.445 174.930 174.700 -0.358 0.000 1.078 242 T CA 1.137 62.969 62.100 -0.446 0.000 1.135 242 T CB -0.259 68.334 68.868 -0.458 0.000 0.895 242 T HN 0.772 nan 8.240 nan 0.000 0.480 243 D N 2.431 122.559 120.400 -0.453 0.000 2.607 243 D HA 0.219 4.860 4.640 0.001 0.000 0.318 243 D C -1.923 174.372 176.300 -0.008 0.000 1.212 243 D CA -1.444 52.472 54.000 -0.139 0.000 0.861 243 D CB 1.636 42.448 40.800 0.021 0.000 1.064 243 D HN 0.261 nan 8.370 nan 0.000 0.500 244 P HA -0.154 nan 4.420 nan 0.000 0.224 244 P C 1.116 178.446 177.300 0.050 0.000 1.142 244 P CA 0.861 63.970 63.100 0.014 0.000 0.778 244 P CB 0.148 31.835 31.700 -0.022 0.000 0.764 245 S N -2.178 113.549 115.700 0.046 0.000 2.631 245 S HA 0.106 4.576 4.470 0.001 0.000 0.217 245 S C 1.595 176.230 174.600 0.059 0.000 0.958 245 S CA -0.065 58.162 58.200 0.046 0.000 0.920 245 S CB -0.360 62.854 63.200 0.024 0.000 0.776 245 S HN 0.243 nan 8.310 nan 0.000 0.517 246 Q N 0.114 119.978 119.800 0.107 0.000 2.322 246 Q HA 0.291 4.631 4.340 0.001 0.000 0.250 246 Q C 0.316 176.352 176.000 0.060 0.000 0.853 246 Q CA -0.024 55.851 55.803 0.120 0.000 0.951 246 Q CB 0.755 29.642 28.738 0.249 0.000 1.114 246 Q HN 0.470 nan 8.270 nan 0.000 0.523 247 V N 2.607 122.554 119.914 0.056 0.000 2.506 247 V HA -0.028 4.093 4.120 0.001 0.000 0.296 247 V C -0.289 175.564 176.094 -0.402 0.000 1.004 247 V CA 0.380 62.624 62.300 -0.093 0.000 1.150 247 V CB 0.624 32.401 31.823 -0.077 0.000 0.911 247 V HN 0.134 nan 8.190 nan 0.000 0.476 248 S N 7.516 123.025 115.700 -0.318 0.000 2.505 248 S HA 0.342 4.813 4.470 0.001 0.000 0.276 248 S C 0.513 174.943 174.600 -0.284 0.000 1.274 248 S CA -0.417 57.578 58.200 -0.340 0.000 1.053 248 S CB 0.344 63.287 63.200 -0.429 0.000 0.919 248 S HN 0.908 nan 8.310 nan 0.000 0.490 249 H N 1.519 120.616 119.070 0.045 0.000 2.517 249 H HA 0.189 4.746 4.556 0.001 0.000 0.282 249 H C 1.414 176.856 175.328 0.191 0.000 1.023 249 H CA -0.153 55.962 56.048 0.111 0.000 1.169 249 H CB -0.305 29.489 29.762 0.054 0.000 1.454 249 H HN 0.706 nan 8.280 nan 0.000 0.556 250 G N 1.247 110.250 108.800 0.338 0.000 2.321 250 G HA2 -0.063 3.898 3.960 0.001 0.000 0.237 250 G HA3 -0.063 3.898 3.960 0.001 0.000 0.237 250 G C 0.174 175.328 174.900 0.423 0.000 1.282 250 G CA -0.164 45.197 45.100 0.435 0.000 0.886 250 G HN 0.138 nan 8.290 nan 0.000 0.528 251 T N 1.552 116.248 114.554 0.236 0.000 2.596 251 T HA 0.268 4.619 4.350 0.001 0.000 0.252 251 T C 1.675 176.400 174.700 0.041 0.000 1.033 251 T CA 1.947 64.134 62.100 0.144 0.000 1.215 251 T CB -0.221 68.707 68.868 0.099 0.000 1.011 251 T HN 1.894 nan 8.240 nan 0.000 0.498 252 G N 2.745 111.609 108.800 0.108 0.000 2.176 252 G HA2 -0.288 3.673 3.960 0.001 0.000 0.253 252 G HA3 -0.288 3.673 3.960 0.001 0.000 0.253 252 G C 0.669 175.586 174.900 0.028 0.000 0.979 252 G CA 0.118 45.248 45.100 0.051 0.000 0.641 252 G HN 0.644 nan 8.290 nan 0.000 0.530 253 F N 1.350 121.394 119.950 0.156 0.000 2.179 253 F HA 0.257 4.785 4.527 0.001 0.000 0.292 253 F C 1.765 177.676 175.800 0.186 0.000 1.089 253 F CA 1.906 59.986 58.000 0.133 0.000 1.295 253 F CB 0.172 39.220 39.000 0.079 0.000 1.041 253 F HN 0.086 nan 8.300 nan 0.000 0.487 254 T N 1.025 115.843 114.554 0.440 0.000 2.815 254 T HA 0.533 4.883 4.350 0.001 0.000 0.289 254 T C -0.401 174.645 174.700 0.576 0.000 1.000 254 T CA -0.631 61.745 62.100 0.458 0.000 0.958 254 T CB 1.320 70.418 68.868 0.384 0.000 0.944 254 T HN 0.075 nan 8.240 nan 0.000 0.442 255 S N 2.382 118.393 115.700 0.518 0.000 2.740 255 S HA 0.929 5.399 4.470 0.001 0.000 0.300 255 S C -1.467 173.106 174.600 -0.044 0.000 1.147 255 S CA -0.953 57.435 58.200 0.312 0.000 0.871 255 S CB 2.114 65.499 63.200 0.309 0.000 1.173 255 S HN 0.516 nan 8.310 nan 0.000 0.510 256 F N -0.346 119.195 119.950 -0.682 0.000 2.622 256 F HA 0.730 5.258 4.527 0.001 0.000 0.318 256 F C -0.400 174.894 175.800 -0.842 0.000 1.135 256 F CA 0.079 57.489 58.000 -0.984 0.000 1.015 256 F CB 1.308 39.130 39.000 -1.963 0.000 1.275 256 F HN 1.179 nan 8.300 nan 0.000 0.457 257 G N 3.734 111.722 108.800 -1.354 0.000 2.608 257 G HA2 0.717 4.677 3.960 0.001 0.000 0.291 257 G HA3 0.717 4.677 3.960 0.001 0.000 0.291 257 G C -2.518 171.747 174.900 -1.057 0.000 1.425 257 G CA -0.320 44.055 45.100 -1.207 0.000 0.787 257 G HN 1.303 nan 8.290 nan 0.000 0.484 258 L N -1.800 119.240 121.223 -0.304 0.000 2.671 258 L HA 0.983 5.324 4.340 0.001 0.000 0.259 258 L C -1.364 175.648 176.870 0.237 0.000 1.021 258 L CA -1.212 53.643 54.840 0.025 0.000 0.871 258 L CB 1.744 43.716 42.059 -0.145 0.000 1.472 258 L HN 1.160 nan 8.230 nan 0.000 0.410 259 L N -1.683 119.750 121.223 0.351 0.000 2.506 259 L HA 0.717 5.057 4.340 0.001 0.000 0.257 259 L C -0.824 176.236 176.870 0.316 0.000 0.964 259 L CA -0.809 54.210 54.840 0.299 0.000 0.836 259 L CB 1.929 44.131 42.059 0.238 0.000 1.384 259 L HN 0.803 nan 8.230 nan 0.000 0.410 260 K N 2.490 122.986 120.400 0.159 0.000 2.248 260 K HA 0.627 4.947 4.320 0.001 0.000 0.281 260 K C -0.391 176.130 176.600 -0.131 0.000 1.054 260 K CA -0.607 55.565 56.287 -0.192 0.000 0.903 260 K CB 0.737 32.967 32.500 -0.450 0.000 1.077 260 K HN 0.773 nan 8.250 nan 0.000 0.474 261 L N 0.000 121.145 121.223 -0.131 0.000 2.949 261 L HA 0.000 4.340 4.340 0.001 0.000 0.249 261 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 261 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502