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 2v7n_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVEXSGG GLVQPGGSLR LScAASGXFT FRNXXXXXSA MHWVRQAPGK DATA SEQUENCE GLEWVSSIWY XXXSGSNTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED DATA SEQUENCE TAVYYcARFA GGWXXXXXXX XXXXXXXXXX XXXGAYDVWG QGTLVTVSSA DATA SEQUENCE STKGPSVFPL APXXXXXXGG TAALGcLVKD YFPEPVTVSW NSGALTSGVH DATA SEQUENCE TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY IcNVNHKPSN TKVDKKVEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.044 176.000 0.074 0.000 1.003 1 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 V N 0.070 120.051 119.914 0.111 0.000 2.963 2 V HA 0.641 4.762 4.120 0.001 0.000 0.306 2 V C -0.239 175.951 176.094 0.160 0.000 1.077 2 V CA 0.241 62.659 62.300 0.198 0.000 1.124 2 V CB 1.333 33.288 31.823 0.220 0.000 0.987 2 V HN 0.464 nan 8.190 nan 0.000 0.487 3 Q N 3.037 122.956 119.800 0.198 0.000 2.574 3 Q HA 0.639 4.979 4.340 0.001 0.000 0.265 3 Q C -2.441 173.643 176.000 0.140 0.000 0.975 3 Q CA -0.858 55.025 55.803 0.132 0.000 0.923 3 Q CB 1.856 30.634 28.738 0.067 0.000 1.518 3 Q HN 0.863 nan 8.270 nan 0.000 0.401 4 L N 2.573 123.870 121.223 0.125 0.000 2.410 4 L HA 0.760 5.101 4.340 0.001 0.000 0.270 4 L C -1.164 175.746 176.870 0.067 0.000 0.983 4 L CA -1.137 53.758 54.840 0.092 0.000 0.822 4 L CB 2.451 44.576 42.059 0.110 0.000 1.285 4 L HN 0.538 nan 8.230 nan 0.000 0.409 5 V N 2.376 122.306 119.914 0.026 0.000 2.380 5 V HA 0.302 4.423 4.120 0.001 0.000 0.286 5 V C -0.197 175.924 176.094 0.045 0.000 1.015 5 V CA -0.671 61.651 62.300 0.038 0.000 0.834 5 V CB 1.611 33.441 31.823 0.011 0.000 1.009 5 V HN 0.704 nan 8.190 nan 0.000 0.428 9 G N 0.046 108.847 108.800 0.000 0.000 2.391 9 G HA2 0.145 4.105 3.960 0.001 0.000 0.204 9 G HA3 0.145 4.105 3.960 0.001 0.000 0.204 9 G C 0.949 175.809 174.900 -0.067 0.000 1.012 9 G CA 0.225 45.303 45.100 -0.036 0.000 0.651 9 G HN 1.911 nan 8.290 nan 0.000 0.494 10 G N 0.255 109.016 108.800 -0.064 0.000 2.855 10 G HA2 0.592 4.552 3.960 0.001 0.000 0.248 10 G HA3 0.592 4.552 3.960 0.001 0.000 0.248 10 G C 0.790 175.655 174.900 -0.058 0.000 1.243 10 G CA 1.628 46.682 45.100 -0.076 0.000 0.881 10 G HN 2.017 nan 8.290 nan 0.000 0.598 11 G N -1.640 107.131 108.800 -0.048 0.000 2.356 11 G HA2 0.305 4.265 3.960 0.001 0.000 0.288 11 G HA3 0.305 4.265 3.960 0.001 0.000 0.288 11 G C -1.263 173.626 174.900 -0.018 0.000 1.302 11 G CA -0.689 44.390 45.100 -0.035 0.000 0.887 11 G HN 0.914 nan 8.290 nan 0.000 0.521 12 L N 0.633 121.852 121.223 -0.007 0.000 2.290 12 L HA 0.699 5.039 4.340 0.001 0.000 0.284 12 L C -0.421 176.473 176.870 0.039 0.000 1.078 12 L CA -0.691 54.169 54.840 0.032 0.000 0.815 12 L CB 0.999 43.080 42.059 0.036 0.000 1.162 12 L HN 0.426 nan 8.230 nan 0.000 0.435 13 V N 4.271 124.219 119.914 0.056 0.000 2.888 13 V HA 0.292 4.413 4.120 0.001 0.000 0.309 13 V C -0.379 175.750 176.094 0.058 0.000 1.114 13 V CA -0.872 61.451 62.300 0.039 0.000 0.940 13 V CB 2.175 34.001 31.823 0.004 0.000 1.021 13 V HN 0.673 nan 8.190 nan 0.000 0.426 14 Q N 2.979 122.806 119.800 0.044 0.000 2.394 14 Q HA 0.260 4.600 4.340 0.001 0.000 0.248 14 Q C -2.360 173.658 176.000 0.030 0.000 0.992 14 Q CA -1.511 54.316 55.803 0.039 0.000 0.888 14 Q CB 0.792 29.546 28.738 0.026 0.000 1.257 14 Q HN 0.412 nan 8.270 nan 0.000 0.462 15 P HA -0.120 nan 4.420 nan 0.000 0.263 15 P C 0.359 177.669 177.300 0.016 0.000 1.175 15 P CA 1.342 64.455 63.100 0.022 0.000 0.761 15 P CB 0.214 31.921 31.700 0.011 0.000 0.794 16 G N 1.638 110.449 108.800 0.018 0.000 2.148 16 G HA2 -0.156 3.804 3.960 0.001 0.000 0.254 16 G HA3 -0.156 3.804 3.960 0.001 0.000 0.254 16 G C 0.609 175.515 174.900 0.010 0.000 0.981 16 G CA -0.143 44.964 45.100 0.012 0.000 0.670 16 G HN 0.884 nan 8.290 nan 0.000 0.528 17 G N -0.824 107.983 108.800 0.012 0.000 2.537 17 G HA2 0.750 4.710 3.960 0.001 0.000 0.297 17 G HA3 0.750 4.710 3.960 0.001 0.000 0.297 17 G C 0.056 174.951 174.900 -0.009 0.000 1.310 17 G CA 0.689 45.789 45.100 0.000 0.000 1.027 17 G HN 1.506 nan 8.290 nan 0.000 0.505 18 S N -1.550 114.131 115.700 -0.030 0.000 2.570 18 S HA 0.758 5.229 4.470 0.001 0.000 0.286 18 S C -1.592 172.953 174.600 -0.092 0.000 1.099 18 S CA -0.603 57.562 58.200 -0.057 0.000 0.913 18 S CB 1.804 64.975 63.200 -0.048 0.000 1.085 18 S HN 0.771 nan 8.310 nan 0.000 0.480 19 L N 2.135 123.268 121.223 -0.150 0.000 2.556 19 L HA 0.617 4.958 4.340 0.001 0.000 0.257 19 L C -1.009 175.725 176.870 -0.228 0.000 0.955 19 L CA -0.265 54.467 54.840 -0.181 0.000 0.850 19 L CB 2.230 44.155 42.059 -0.224 0.000 1.398 19 L HN 0.910 nan 8.230 nan 0.000 0.412 20 R N 3.874 124.269 120.500 -0.175 0.000 2.337 20 R HA 0.684 5.024 4.340 0.001 0.000 0.319 20 R C -1.518 174.702 176.300 -0.134 0.000 0.954 20 R CA -0.584 55.425 56.100 -0.152 0.000 0.840 20 R CB 0.860 31.115 30.300 -0.074 0.000 1.164 20 R HN 0.676 nan 8.270 nan 0.000 0.472 21 L N 2.982 124.069 121.223 -0.226 0.000 2.334 21 L HA 0.469 4.809 4.340 0.001 0.000 0.277 21 L C -0.084 176.836 176.870 0.085 0.000 1.075 21 L CA -0.510 54.220 54.840 -0.183 0.000 0.804 21 L CB 1.837 43.557 42.059 -0.565 0.000 1.174 21 L HN 0.677 nan 8.230 nan 0.000 0.438 22 S N 0.629 116.429 115.700 0.167 0.000 2.599 22 S HA 0.569 5.039 4.470 0.001 0.000 0.294 22 S C -1.001 173.708 174.600 0.182 0.000 1.094 22 S CA -0.786 57.506 58.200 0.152 0.000 0.931 22 S CB 2.177 65.418 63.200 0.068 0.000 1.093 22 S HN 0.707 nan 8.310 nan 0.000 0.488 23 c N 2.149 120.761 118.600 0.020 0.000 2.571 23 c HA 0.764 5.334 4.570 0.001 0.000 0.343 23 c C -0.008 173.979 174.090 -0.171 0.000 1.082 23 c CA -0.322 55.984 56.329 -0.039 0.000 1.339 23 c CB -0.936 41.480 42.510 -0.156 0.000 1.893 23 c HN 1.083 nan 8.230 nan 0.000 0.445 24 A N 4.661 127.389 122.820 -0.153 0.000 2.309 24 A HA 0.763 5.084 4.320 0.001 0.000 0.290 24 A C 0.389 177.835 177.584 -0.230 0.000 1.206 24 A CA 0.283 52.185 52.037 -0.225 0.000 0.850 24 A CB 0.435 19.347 19.000 -0.147 0.000 1.118 24 A HN 1.788 nan 8.150 nan 0.000 0.523 25 A N 2.688 125.262 122.820 -0.410 0.000 2.312 25 A HA 0.859 5.179 4.320 0.001 0.000 0.328 25 A C 0.296 177.625 177.584 -0.424 0.000 1.158 25 A CA 0.153 51.943 52.037 -0.412 0.000 0.821 25 A CB 0.730 19.320 19.000 -0.683 0.000 1.170 25 A HN 2.042 nan 8.150 nan 0.000 0.490 26 S N 0.047 115.548 115.700 -0.332 0.000 2.588 26 S HA 0.868 5.339 4.470 0.001 0.000 0.269 26 S C 0.013 174.522 174.600 -0.152 0.000 1.157 26 S CA 0.001 58.048 58.200 -0.255 0.000 0.824 26 S CB 0.801 63.920 63.200 -0.134 0.000 1.126 26 S HN 2.773 nan 8.310 nan 0.000 0.464 30 T N 2.707 117.430 114.554 0.282 0.000 2.855 30 T HA 0.151 4.502 4.350 0.001 0.000 0.290 30 T C 0.416 175.277 174.700 0.268 0.000 0.941 30 T CA -0.063 62.134 62.100 0.162 0.000 1.030 30 T CB -0.078 68.850 68.868 0.100 0.000 0.935 30 T HN 0.565 nan 8.240 nan 0.000 0.564 31 F N 3.938 123.843 119.950 -0.074 0.000 2.146 31 F HA -0.063 4.464 4.527 0.001 0.000 0.298 31 F C 2.349 178.220 175.800 0.119 0.000 1.096 31 F CA 0.984 58.978 58.000 -0.011 0.000 1.275 31 F CB 0.024 38.900 39.000 -0.208 0.000 1.008 31 F HN 0.451 nan 8.300 nan 0.000 0.480 32 R N 0.223 120.785 120.500 0.104 0.000 2.316 32 R HA 0.026 4.367 4.340 0.001 0.000 0.202 32 R C 0.477 176.800 176.300 0.038 0.000 1.029 32 R CA 0.511 56.629 56.100 0.030 0.000 1.018 32 R CB -1.035 29.324 30.300 0.098 0.000 0.888 32 R HN 0.360 nan 8.270 nan 0.000 0.471 40 A N 3.978 126.791 122.820 -0.011 0.000 2.407 40 A HA 0.739 5.060 4.320 0.001 0.000 0.248 40 A C -0.199 177.384 177.584 -0.002 0.000 1.082 40 A CA 0.047 52.081 52.037 -0.006 0.000 0.785 40 A CB 0.079 19.044 19.000 -0.059 0.000 1.020 40 A HN 0.640 nan 8.150 nan 0.000 0.489 41 M N 1.759 121.395 119.600 0.062 0.000 2.457 41 M HA 0.405 4.885 4.480 0.001 0.000 0.300 41 M C -0.678 175.763 176.300 0.236 0.000 1.141 41 M CA -0.028 55.302 55.300 0.049 0.000 0.901 41 M CB 1.664 34.243 32.600 -0.035 0.000 1.687 41 M HN 0.893 nan 8.290 nan 0.000 0.449 42 H N -0.346 118.680 119.070 -0.072 0.000 2.834 42 H HA 0.505 5.061 4.556 0.001 0.000 0.369 42 H C -1.507 173.684 175.328 -0.229 0.000 1.174 42 H CA -0.696 55.352 56.048 0.000 0.000 1.165 42 H CB 2.382 32.300 29.762 0.261 0.000 1.820 42 H HN 0.624 nan 8.280 nan 0.000 0.558 43 W N 1.311 122.677 121.300 0.109 0.000 2.529 43 W HA 0.499 5.160 4.660 0.001 0.000 0.321 43 W C -0.986 175.540 176.519 0.012 0.000 1.047 43 W CA -0.495 56.887 57.345 0.063 0.000 1.216 43 W CB 1.639 31.152 29.460 0.087 0.000 1.357 43 W HN 0.131 nan 8.180 nan 0.000 0.489 44 V N 4.345 124.458 119.914 0.332 0.000 2.735 44 V HA 0.622 4.742 4.120 0.001 0.000 0.310 44 V C -0.156 176.117 176.094 0.297 0.000 1.061 44 V CA -1.224 61.243 62.300 0.277 0.000 0.913 44 V CB 1.797 33.761 31.823 0.235 0.000 1.005 44 V HN 0.621 nan 8.190 nan 0.000 0.428 45 R N 3.055 123.618 120.500 0.104 0.000 2.888 45 R HA 0.829 5.169 4.340 0.001 0.000 0.266 45 R C -1.111 175.192 176.300 0.006 0.000 1.020 45 R CA -1.009 55.000 56.100 -0.152 0.000 0.963 45 R CB 2.222 32.056 30.300 -0.777 0.000 1.197 45 R HN 0.589 nan 8.270 nan 0.000 0.481 46 Q N 1.287 121.065 119.800 -0.036 0.000 2.414 46 Q HA 0.450 4.790 4.340 0.001 0.000 0.256 46 Q C -1.294 174.714 176.000 0.013 0.000 0.974 46 Q CA -0.473 55.366 55.803 0.060 0.000 0.723 46 Q CB 2.048 30.899 28.738 0.188 0.000 1.281 46 Q HN 0.828 nan 8.270 nan 0.000 0.470 47 A N 4.566 127.399 122.820 0.022 0.000 2.406 47 A HA 0.468 4.789 4.320 0.001 0.000 0.243 47 A C -2.278 175.342 177.584 0.060 0.000 1.082 47 A CA -0.995 51.066 52.037 0.039 0.000 0.786 47 A CB -0.207 18.821 19.000 0.046 0.000 1.029 47 A HN 0.583 nan 8.150 nan 0.000 0.495 48 P HA 0.192 nan 4.420 nan 0.000 0.262 48 P C 0.966 178.312 177.300 0.078 0.000 1.182 48 P CA 1.998 65.150 63.100 0.087 0.000 0.761 48 P CB 0.403 32.175 31.700 0.119 0.000 0.795 49 G N 1.231 110.075 108.800 0.073 0.000 2.175 49 G HA2 -0.244 3.716 3.960 0.001 0.000 0.265 49 G HA3 -0.244 3.716 3.960 0.001 0.000 0.265 49 G C 0.324 175.258 174.900 0.056 0.000 0.979 49 G CA 0.349 45.488 45.100 0.065 0.000 0.663 49 G HN 0.475 nan 8.290 nan 0.000 0.533 50 K N -0.299 120.136 120.400 0.058 0.000 2.312 50 K HA 0.776 5.096 4.320 0.001 0.000 0.236 50 K C 1.019 177.653 176.600 0.056 0.000 1.079 50 K CA -0.049 56.271 56.287 0.054 0.000 0.900 50 K CB 0.384 32.916 32.500 0.053 0.000 1.297 50 K HN 0.326 nan 8.250 nan 0.000 0.498 51 G N -0.084 108.751 108.800 0.057 0.000 2.532 51 G HA2 0.472 4.433 3.960 0.001 0.000 0.291 51 G HA3 0.472 4.433 3.960 0.001 0.000 0.291 51 G C -0.442 174.508 174.900 0.083 0.000 1.349 51 G CA -0.750 44.387 45.100 0.061 0.000 1.038 51 G HN 0.272 nan 8.290 nan 0.000 0.518 52 L N 0.123 121.404 121.223 0.096 0.000 2.380 52 L HA 0.368 4.708 4.340 0.001 0.000 0.273 52 L C 0.308 177.279 176.870 0.168 0.000 1.138 52 L CA 0.048 54.974 54.840 0.144 0.000 0.832 52 L CB 1.002 43.154 42.059 0.155 0.000 1.124 52 L HN 0.517 nan 8.230 nan 0.000 0.454 53 E N 2.672 122.982 120.200 0.183 0.000 2.241 53 E HA 0.123 4.474 4.350 0.001 0.000 0.263 53 E C -1.431 175.324 176.600 0.259 0.000 0.882 53 E CA -0.815 55.703 56.400 0.197 0.000 0.769 53 E CB 1.425 31.196 29.700 0.119 0.000 1.185 53 E HN 0.476 nan 8.360 nan 0.000 0.415 54 W N 5.511 126.904 121.300 0.154 0.000 2.181 54 W HA 0.149 4.810 4.660 0.001 0.000 0.335 54 W C -0.401 176.216 176.519 0.162 0.000 1.310 54 W CA 0.138 57.586 57.345 0.172 0.000 1.226 54 W CB 0.854 30.414 29.460 0.166 0.000 1.155 54 W HN 0.368 nan 8.180 nan 0.000 0.565 55 V N 3.411 122.876 119.914 -0.748 0.000 2.948 55 V HA 0.209 4.330 4.120 0.001 0.000 0.234 55 V C 0.292 175.718 176.094 -1.113 0.000 1.205 55 V CA 0.847 62.773 62.300 -0.624 0.000 1.234 55 V CB 0.240 32.058 31.823 -0.009 0.000 1.020 55 V HN 0.581 nan 8.190 nan 0.000 0.491 56 S N -1.009 114.082 115.700 -1.014 0.000 2.587 56 S HA 0.677 5.147 4.470 0.001 0.000 0.269 56 S C -1.586 172.900 174.600 -0.191 0.000 1.154 56 S CA -0.259 57.552 58.200 -0.648 0.000 0.824 56 S CB 2.135 65.195 63.200 -0.233 0.000 1.118 56 S HN 0.329 nan 8.310 nan 0.000 0.462 57 S N 1.837 117.480 115.700 -0.095 0.000 2.548 57 S HA 0.693 5.164 4.470 0.001 0.000 0.276 57 S C -1.334 173.213 174.600 -0.088 0.000 1.129 57 S CA -0.595 57.523 58.200 -0.137 0.000 0.931 57 S CB 1.519 64.498 63.200 -0.368 0.000 1.068 57 S HN 0.785 nan 8.310 nan 0.000 0.480 58 I N 1.854 122.425 120.570 0.001 0.000 2.533 58 I HA 0.586 4.757 4.170 0.001 0.000 0.290 58 I C -1.428 174.712 176.117 0.037 0.000 1.056 58 I CA -0.586 60.726 61.300 0.019 0.000 1.057 58 I CB 1.015 39.045 38.000 0.049 0.000 1.240 58 I HN 0.722 nan 8.210 nan 0.000 0.423 59 W N 6.065 127.267 121.300 -0.163 0.000 2.049 59 W HA 0.246 4.907 4.660 0.001 0.000 0.356 59 W C 0.159 176.507 176.519 -0.285 0.000 1.323 59 W CA 0.366 57.573 57.345 -0.231 0.000 1.336 59 W CB -0.055 29.117 29.460 -0.479 0.000 1.176 59 W HN 0.425 nan 8.180 nan 0.000 0.623 65 G N 1.975 110.763 108.800 -0.020 0.000 2.284 65 G HA2 -0.352 3.608 3.960 0.001 0.000 0.261 65 G HA3 -0.352 3.608 3.960 0.001 0.000 0.261 65 G C 0.493 175.390 174.900 -0.005 0.000 0.997 65 G CA 0.833 45.945 45.100 0.020 0.000 0.621 65 G HN 1.920 nan 8.290 nan 0.000 0.534 66 S N 0.199 115.863 115.700 -0.060 0.000 2.661 66 S HA 0.474 4.945 4.470 0.001 0.000 0.265 66 S C 0.479 174.999 174.600 -0.133 0.000 1.225 66 S CA 0.700 58.845 58.200 -0.091 0.000 0.986 66 S CB 0.694 63.821 63.200 -0.123 0.000 1.008 66 S HN 1.472 nan 8.310 nan 0.000 0.565 67 N N -0.075 118.513 118.700 -0.188 0.000 2.608 67 N HA -0.136 4.605 4.740 0.001 0.000 0.273 67 N C -0.474 174.820 175.510 -0.361 0.000 1.133 67 N CA 1.118 53.977 53.050 -0.318 0.000 0.726 67 N CB -1.945 36.200 38.487 -0.570 0.000 0.890 67 N HN 0.976 nan 8.380 nan 0.000 0.548 68 T N -1.624 112.759 114.554 -0.285 0.000 2.837 68 T HA 0.653 5.003 4.350 0.001 0.000 0.285 68 T C -0.157 174.295 174.700 -0.413 0.000 0.984 68 T CA -0.572 61.341 62.100 -0.311 0.000 1.049 68 T CB 1.247 70.061 68.868 -0.091 0.000 0.947 68 T HN 0.273 nan 8.240 nan 0.000 0.472 69 Y N 0.604 120.840 120.300 -0.106 0.000 2.549 69 Y HA 0.663 5.214 4.550 0.001 0.000 0.339 69 Y C -0.673 175.041 175.900 -0.311 0.000 1.053 69 Y CA -1.431 56.692 58.100 0.039 0.000 1.105 69 Y CB 1.782 40.401 38.460 0.264 0.000 1.258 69 Y HN 0.641 nan 8.280 nan 0.000 0.478 70 Y N -0.151 120.399 120.300 0.416 0.000 2.553 70 Y HA 0.665 5.215 4.550 0.001 0.000 0.347 70 Y C -0.112 175.835 175.900 0.079 0.000 1.019 70 Y CA -1.673 56.444 58.100 0.029 0.000 1.032 70 Y CB 1.601 40.076 38.460 0.025 0.000 1.284 70 Y HN 0.703 nan 8.280 nan 0.000 0.466 71 A N 1.039 123.797 122.820 -0.103 0.000 2.425 71 A HA 0.174 4.494 4.320 0.001 0.000 0.249 71 A C 0.577 178.227 177.584 0.110 0.000 1.084 71 A CA -0.269 51.844 52.037 0.126 0.000 0.781 71 A CB 0.115 19.114 19.000 -0.002 0.000 1.019 71 A HN 0.880 nan 8.150 nan 0.000 0.490 72 D N 1.291 121.771 120.400 0.133 0.000 2.149 72 D HA -0.172 4.469 4.640 0.001 0.000 0.198 72 D C 2.291 178.584 176.300 -0.010 0.000 0.990 72 D CA 2.087 56.127 54.000 0.066 0.000 0.839 72 D CB -0.365 40.475 40.800 0.067 0.000 0.948 72 D HN 0.688 nan 8.370 nan 0.000 0.460 73 S N 0.034 115.721 115.700 -0.023 0.000 2.419 73 S HA -0.146 4.324 4.470 0.001 0.000 0.235 73 S C 1.974 176.453 174.600 -0.202 0.000 1.019 73 S CA 1.389 59.541 58.200 -0.080 0.000 0.982 73 S CB -0.437 62.731 63.200 -0.054 0.000 0.789 73 S HN 0.302 nan 8.310 nan 0.000 0.490 74 V N -2.141 117.604 119.914 -0.281 0.000 3.556 74 V HA 0.430 4.550 4.120 0.001 0.000 0.287 74 V C 0.437 176.288 176.094 -0.405 0.000 1.422 74 V CA -0.213 61.731 62.300 -0.593 0.000 1.038 74 V CB -0.724 30.462 31.823 -1.062 0.000 0.850 74 V HN 0.318 nan 8.190 nan 0.000 0.437 75 K N 2.055 122.335 120.400 -0.200 0.000 2.524 75 K HA 0.407 4.727 4.320 0.001 0.000 0.279 75 K C 1.256 177.730 176.600 -0.210 0.000 0.993 75 K CA 1.648 57.823 56.287 -0.187 0.000 1.030 75 K CB 0.186 32.671 32.500 -0.025 0.000 0.891 75 K HN 1.045 nan 8.250 nan 0.000 0.488 76 G N 3.655 112.293 108.800 -0.270 0.000 2.253 76 G HA2 -0.319 3.641 3.960 0.001 0.000 0.251 76 G HA3 -0.319 3.641 3.960 0.001 0.000 0.251 76 G C 1.047 175.860 174.900 -0.145 0.000 0.998 76 G CA 0.510 45.504 45.100 -0.177 0.000 0.621 76 G HN 0.650 nan 8.290 nan 0.000 0.524 77 R N -1.296 119.109 120.500 -0.159 0.000 2.257 77 R HA 0.375 4.715 4.340 0.001 0.000 0.195 77 R C 0.256 176.673 176.300 0.194 0.000 0.921 77 R CA 0.174 56.256 56.100 -0.030 0.000 1.069 77 R CB 0.346 30.593 30.300 -0.088 0.000 1.115 77 R HN 0.256 nan 8.270 nan 0.000 0.571 78 F N 1.031 120.878 119.950 -0.172 0.000 2.425 78 F HA 0.399 4.926 4.527 0.001 0.000 0.331 78 F C 0.313 176.036 175.800 -0.130 0.000 1.085 78 F CA -1.095 56.837 58.000 -0.113 0.000 1.028 78 F CB 1.807 40.800 39.000 -0.012 0.000 1.177 78 F HN -0.286 nan 8.300 nan 0.000 0.487 79 T N 4.020 118.679 114.554 0.175 0.000 2.841 79 T HA 0.485 4.836 4.350 0.001 0.000 0.285 79 T C -0.525 174.345 174.700 0.282 0.000 0.991 79 T CA -0.425 61.821 62.100 0.244 0.000 0.966 79 T CB 1.628 70.561 68.868 0.109 0.000 0.962 79 T HN 0.501 nan 8.240 nan 0.000 0.438 80 I N 3.547 124.361 120.570 0.408 0.000 2.392 80 I HA 0.681 4.851 4.170 0.001 0.000 0.295 80 I C 0.023 176.305 176.117 0.275 0.000 0.985 80 I CA 0.047 61.533 61.300 0.310 0.000 1.221 80 I CB 0.768 38.928 38.000 0.268 0.000 1.366 80 I HN 0.848 nan 8.210 nan 0.000 0.467 81 S N 7.158 123.052 115.700 0.324 0.000 2.776 81 S HA 0.746 5.217 4.470 0.001 0.000 0.292 81 S C -1.018 173.807 174.600 0.375 0.000 1.187 81 S CA -1.042 57.329 58.200 0.285 0.000 0.834 81 S CB 2.063 65.397 63.200 0.224 0.000 1.199 81 S HN 0.871 nan 8.310 nan 0.000 0.514 82 R N -0.243 120.461 120.500 0.339 0.000 2.739 82 R HA 0.669 5.009 4.340 0.001 0.000 0.271 82 R C -2.227 174.306 176.300 0.388 0.000 1.010 82 R CA -0.717 55.614 56.100 0.385 0.000 0.897 82 R CB 1.350 31.812 30.300 0.271 0.000 1.236 82 R HN 0.586 nan 8.270 nan 0.000 0.466 83 D N 0.838 121.488 120.400 0.418 0.000 2.438 83 D HA 0.221 4.861 4.640 0.001 0.000 0.257 83 D C -0.295 176.184 176.300 0.298 0.000 1.148 83 D CA -0.471 53.720 54.000 0.319 0.000 0.902 83 D CB 0.792 41.780 40.800 0.312 0.000 1.062 83 D HN 0.700 nan 8.370 nan 0.000 0.518 84 N N 0.579 119.458 118.700 0.299 0.000 2.430 84 N HA -0.125 4.615 4.740 0.001 0.000 0.186 84 N C 1.239 176.867 175.510 0.196 0.000 1.032 84 N CA 0.664 53.908 53.050 0.323 0.000 0.893 84 N CB 0.382 38.996 38.487 0.212 0.000 0.957 84 N HN 0.169 nan 8.380 nan 0.000 0.442 85 S N 0.059 115.838 115.700 0.132 0.000 2.446 85 S HA 0.084 4.555 4.470 0.001 0.000 0.225 85 S C 1.375 175.994 174.600 0.032 0.000 1.016 85 S CA 0.623 58.867 58.200 0.073 0.000 0.943 85 S CB 0.264 63.504 63.200 0.068 0.000 0.786 85 S HN 0.271 nan 8.310 nan 0.000 0.508 86 K N 0.767 121.180 120.400 0.022 0.000 2.358 86 K HA 0.221 4.542 4.320 0.001 0.000 0.197 86 K C -0.533 175.953 176.600 -0.190 0.000 1.025 86 K CA -0.075 56.185 56.287 -0.045 0.000 1.104 86 K CB 0.210 32.713 32.500 0.005 0.000 0.855 86 K HN 0.117 nan 8.250 nan 0.000 0.531 87 N N 1.574 120.120 118.700 -0.256 0.000 2.727 87 N HA -0.127 4.613 4.740 0.001 0.000 0.251 87 N C -1.482 173.263 175.510 -1.275 0.000 1.040 87 N CA 1.148 53.730 53.050 -0.780 0.000 0.712 87 N CB -1.274 36.833 38.487 -0.633 0.000 0.912 87 N HN 0.076 nan 8.380 nan 0.000 0.545 88 T N 0.045 114.157 114.554 -0.736 0.000 2.886 88 T HA 0.590 4.941 4.350 0.001 0.000 0.292 88 T C -0.352 174.247 174.700 -0.168 0.000 1.012 88 T CA -0.663 61.130 62.100 -0.513 0.000 0.982 88 T CB 2.218 70.832 68.868 -0.423 0.000 1.018 88 T HN 0.211 nan 8.240 nan 0.000 0.451 89 L N 3.221 124.368 121.223 -0.127 0.000 2.334 89 L HA 0.749 5.089 4.340 0.001 0.000 0.275 89 L C -1.706 175.083 176.870 -0.135 0.000 1.036 89 L CA -0.353 54.515 54.840 0.046 0.000 0.807 89 L CB 0.651 42.777 42.059 0.112 0.000 1.231 89 L HN 0.636 nan 8.230 nan 0.000 0.438 90 Y N 4.072 124.616 120.300 0.407 0.000 2.576 90 Y HA 0.703 5.254 4.550 0.001 0.000 0.346 90 Y C -1.009 175.097 175.900 0.343 0.000 1.018 90 Y CA -0.883 57.423 58.100 0.344 0.000 1.050 90 Y CB 1.962 40.520 38.460 0.163 0.000 1.280 90 Y HN 0.512 nan 8.280 nan 0.000 0.474 91 L N 2.381 123.681 121.223 0.127 0.000 2.446 91 L HA 0.509 4.849 4.340 0.001 0.000 0.268 91 L C -1.231 175.451 176.870 -0.314 0.000 0.975 91 L CA -0.618 54.037 54.840 -0.307 0.000 0.848 91 L CB 1.636 42.991 42.059 -1.172 0.000 1.225 91 L HN 0.655 nan 8.230 nan 0.000 0.410 92 Q N 4.694 124.382 119.800 -0.186 0.000 2.274 92 Q HA 0.640 4.980 4.340 0.001 0.000 0.256 92 Q C -1.329 174.479 176.000 -0.320 0.000 0.927 92 Q CA 0.298 55.980 55.803 -0.201 0.000 0.939 92 Q CB 1.152 29.839 28.738 -0.085 0.000 1.201 92 Q HN 0.673 nan 8.270 nan 0.000 0.426 93 M N 4.086 123.444 119.600 -0.403 0.000 2.134 93 M HA 0.501 4.981 4.480 0.001 0.000 0.310 93 M C -0.971 175.252 176.300 -0.127 0.000 0.966 93 M CA -0.729 54.289 55.300 -0.470 0.000 0.922 93 M CB 1.474 33.567 32.600 -0.845 0.000 1.537 93 M HN 0.506 nan 8.290 nan 0.000 0.424 94 N N 0.488 119.219 118.700 0.052 0.000 2.380 94 N HA 0.441 5.182 4.740 0.001 0.000 0.290 94 N C -0.301 175.254 175.510 0.076 0.000 1.236 94 N CA -0.459 52.612 53.050 0.035 0.000 0.780 94 N CB 1.941 40.436 38.487 0.013 0.000 1.438 94 N HN 0.668 nan 8.380 nan 0.000 0.491 95 S N -0.358 115.364 115.700 0.037 0.000 3.641 95 S HA -0.170 4.301 4.470 0.001 0.000 0.346 95 S C 0.288 174.921 174.600 0.055 0.000 1.074 95 S CA 0.189 58.408 58.200 0.033 0.000 1.026 95 S CB -1.623 61.588 63.200 0.018 0.000 0.908 95 S HN 0.407 nan 8.310 nan 0.000 0.479 96 L N 0.925 122.189 121.223 0.068 0.000 2.483 96 L HA 0.209 4.549 4.340 0.001 0.000 0.275 96 L C 1.144 178.055 176.870 0.069 0.000 1.220 96 L CA 0.487 55.387 54.840 0.100 0.000 0.833 96 L CB 0.294 42.397 42.059 0.074 0.000 1.102 96 L HN 0.324 nan 8.230 nan 0.000 0.490 97 R N 1.498 122.046 120.500 0.079 0.000 2.854 97 R HA 0.475 4.816 4.340 0.001 0.000 0.271 97 R C 0.597 176.938 176.300 0.068 0.000 0.996 97 R CA -0.461 55.671 56.100 0.054 0.000 0.961 97 R CB 1.367 31.687 30.300 0.032 0.000 1.182 97 R HN 0.703 nan 8.270 nan 0.000 0.479 98 A N 1.720 124.570 122.820 0.050 0.000 1.948 98 A HA -0.207 4.114 4.320 0.001 0.000 0.220 98 A C 1.620 179.247 177.584 0.072 0.000 1.177 98 A CA 1.715 53.786 52.037 0.057 0.000 0.636 98 A CB -0.449 18.569 19.000 0.030 0.000 0.815 98 A HN 0.838 nan 8.150 nan 0.000 0.449 99 E N 0.340 120.576 120.200 0.060 0.000 2.515 99 E HA -0.154 4.196 4.350 0.001 0.000 0.201 99 E C -0.020 176.639 176.600 0.098 0.000 1.071 99 E CA 0.999 57.437 56.400 0.064 0.000 0.880 99 E CB -0.473 29.251 29.700 0.040 0.000 0.828 99 E HN 0.583 nan 8.360 nan 0.000 0.540 100 D N 1.355 121.839 120.400 0.139 0.000 2.339 100 D HA 0.004 4.645 4.640 0.001 0.000 0.217 100 D C -0.116 176.354 176.300 0.283 0.000 1.050 100 D CA 0.270 54.416 54.000 0.244 0.000 0.856 100 D CB 0.108 41.100 40.800 0.319 0.000 0.922 100 D HN 0.026 nan 8.370 nan 0.000 0.518 101 T N 1.697 116.366 114.554 0.191 0.000 2.792 101 T HA 0.366 4.716 4.350 0.001 0.000 0.286 101 T C 0.227 175.022 174.700 0.159 0.000 0.970 101 T CA 0.161 62.371 62.100 0.183 0.000 1.187 101 T CB 0.506 69.463 68.868 0.148 0.000 0.915 101 T HN 0.153 nan 8.240 nan 0.000 0.529 102 A N 3.269 126.204 122.820 0.191 0.000 2.544 102 A HA 0.576 4.896 4.320 0.001 0.000 0.291 102 A C -0.998 176.628 177.584 0.070 0.000 1.055 102 A CA -0.807 51.257 52.037 0.045 0.000 0.651 102 A CB 0.879 19.768 19.000 -0.185 0.000 1.296 102 A HN 0.530 nan 8.150 nan 0.000 0.431 103 V N 1.613 121.492 119.914 -0.057 0.000 2.432 103 V HA 0.328 4.448 4.120 0.001 0.000 0.271 103 V C -1.006 174.928 176.094 -0.267 0.000 1.046 103 V CA 0.173 62.397 62.300 -0.126 0.000 0.945 103 V CB 0.149 31.828 31.823 -0.239 0.000 0.992 103 V HN 0.629 nan 8.190 nan 0.000 0.471 104 Y N 4.938 125.143 120.300 -0.159 0.000 2.341 104 Y HA 0.493 5.044 4.550 0.001 0.000 0.340 104 Y C -0.119 175.820 175.900 0.065 0.000 0.997 104 Y CA -0.488 57.622 58.100 0.017 0.000 1.149 104 Y CB 0.815 39.276 38.460 0.001 0.000 1.171 104 Y HN 0.528 nan 8.280 nan 0.000 0.494 105 Y N 2.163 122.741 120.300 0.463 0.000 2.360 105 Y HA 0.461 5.012 4.550 0.001 0.000 0.337 105 Y C 0.348 176.396 175.900 0.247 0.000 1.039 105 Y CA -1.237 57.097 58.100 0.390 0.000 1.109 105 Y CB 1.020 39.739 38.460 0.433 0.000 1.201 105 Y HN 0.672 nan 8.280 nan 0.000 0.458 106 c N 1.045 119.664 118.600 0.032 0.000 2.398 106 c HA 0.989 5.559 4.570 0.001 0.000 0.364 106 c C 0.086 173.989 174.090 -0.313 0.000 1.219 106 c CA -0.713 55.276 56.329 -0.566 0.000 2.312 106 c CB 0.034 41.916 42.510 -1.047 0.000 2.428 106 c HN 0.993 nan 8.230 nan 0.000 0.564 107 A N 2.657 125.202 122.820 -0.458 0.000 2.549 107 A HA 0.751 5.072 4.320 0.001 0.000 0.297 107 A C -0.589 176.788 177.584 -0.346 0.000 1.061 107 A CA -0.569 51.125 52.037 -0.572 0.000 0.690 107 A CB 1.125 19.328 19.000 -1.328 0.000 1.287 107 A HN 0.946 nan 8.150 nan 0.000 0.402 108 R N 1.414 121.719 120.500 -0.325 0.000 2.347 108 R HA 0.281 4.622 4.340 0.001 0.000 0.304 108 R C -1.649 174.528 176.300 -0.205 0.000 1.072 108 R CA -0.133 55.787 56.100 -0.300 0.000 0.980 108 R CB 0.192 30.146 30.300 -0.578 0.000 0.986 108 R HN 0.605 nan 8.270 nan 0.000 0.448 109 F N 3.462 123.190 119.950 -0.369 0.000 2.385 109 F HA 0.398 4.925 4.527 0.001 0.000 0.360 109 F C 0.194 175.774 175.800 -0.368 0.000 1.122 109 F CA -0.467 57.235 58.000 -0.496 0.000 1.090 109 F CB 1.517 39.950 39.000 -0.946 0.000 1.150 109 F HN 0.642 nan 8.300 nan 0.000 0.472 110 A N 4.547 126.800 122.820 -0.945 0.000 2.431 110 A HA 0.539 4.859 4.320 0.001 0.000 0.239 110 A C 1.403 178.563 177.584 -0.707 0.000 1.230 110 A CA 0.337 51.999 52.037 -0.624 0.000 0.928 110 A CB -1.057 17.737 19.000 -0.345 0.000 1.006 110 A HN 1.421 nan 8.150 nan 0.000 0.520 111 G N -0.077 107.787 108.800 -1.559 0.000 2.596 111 G HA2 -0.175 3.785 3.960 0.001 0.000 0.295 111 G HA3 -0.175 3.785 3.960 0.001 0.000 0.295 111 G C 1.412 176.053 174.900 -0.432 0.000 1.240 111 G CA 0.373 44.895 45.100 -0.962 0.000 0.985 111 G HN 1.388 nan 8.290 nan 0.000 0.555 112 G N -0.744 107.910 108.800 -0.244 0.000 2.549 112 G HA2 0.006 3.967 3.960 0.001 0.000 0.222 112 G HA3 0.006 3.967 3.960 0.001 0.000 0.222 112 G C 0.799 175.451 174.900 -0.413 0.000 1.100 112 G CA 1.463 46.375 45.100 -0.314 0.000 0.739 112 G HN 0.587 nan 8.290 nan 0.000 0.577 135 A N -0.075 122.504 122.820 -0.402 0.000 5.584 135 A HA -0.236 4.085 4.320 0.001 0.000 0.303 135 A C 0.184 177.511 177.584 -0.429 0.000 1.923 135 A CA 1.357 53.116 52.037 -0.464 0.000 0.717 135 A CB -1.380 17.495 19.000 -0.209 0.000 1.281 135 A HN 1.158 nan 8.150 nan 0.000 0.379 136 Y N 2.077 122.325 120.300 -0.087 0.000 2.594 136 Y HA 0.329 4.879 4.550 0.001 0.000 0.344 136 Y C 1.336 177.119 175.900 -0.195 0.000 1.185 136 Y CA 0.091 58.028 58.100 -0.272 0.000 1.565 136 Y CB 0.119 38.308 38.460 -0.452 0.000 1.415 136 Y HN 0.608 nan 8.280 nan 0.000 0.488 137 D N -0.445 119.891 120.400 -0.106 0.000 2.367 137 D HA 0.046 4.687 4.640 0.001 0.000 0.207 137 D C -0.179 176.111 176.300 -0.016 0.000 1.034 137 D CA 0.473 54.458 54.000 -0.025 0.000 0.861 137 D CB 0.268 41.020 40.800 -0.080 0.000 0.943 137 D HN 0.148 nan 8.370 nan 0.000 0.515 138 V N 0.532 120.349 119.914 -0.161 0.000 2.531 138 V HA 0.431 4.552 4.120 0.001 0.000 0.301 138 V C -1.321 174.675 176.094 -0.163 0.000 1.034 138 V CA -0.982 61.267 62.300 -0.084 0.000 0.865 138 V CB 1.526 33.257 31.823 -0.154 0.000 0.995 138 V HN 0.000 nan 8.190 nan 0.000 0.424 139 W N 2.027 123.319 121.300 -0.014 0.000 2.666 139 W HA 0.752 5.413 4.660 0.001 0.000 0.334 139 W C 0.752 177.296 176.519 0.042 0.000 1.051 139 W CA -0.343 56.991 57.345 -0.018 0.000 1.224 139 W CB 1.896 31.308 29.460 -0.080 0.000 1.405 139 W HN 0.815 nan 8.180 nan 0.000 0.513 140 G N 1.248 110.234 108.800 0.311 0.000 2.588 140 G HA2 0.170 4.130 3.960 0.001 0.000 0.278 140 G HA3 0.170 4.130 3.960 0.001 0.000 0.278 140 G C 0.634 175.747 174.900 0.354 0.000 1.307 140 G CA -0.318 44.941 45.100 0.265 0.000 1.016 140 G HN 0.548 nan 8.290 nan 0.000 0.503 141 Q N -0.620 119.339 119.800 0.264 0.000 2.408 141 Q HA 0.294 4.635 4.340 0.001 0.000 0.205 141 Q C 0.767 176.922 176.000 0.258 0.000 0.919 141 Q CA 0.946 56.898 55.803 0.248 0.000 0.932 141 Q CB 0.139 28.964 28.738 0.144 0.000 1.058 141 Q HN 1.762 nan 8.270 nan 0.000 0.517 142 G N 0.437 109.361 108.800 0.207 0.000 2.712 142 G HA2 -0.122 3.839 3.960 0.001 0.000 0.686 142 G HA3 -0.122 3.839 3.960 0.001 0.000 0.686 142 G C -1.148 173.744 174.900 -0.013 0.000 1.181 142 G CA -0.180 44.860 45.100 -0.100 0.000 0.762 142 G HN 0.291 nan 8.290 nan 0.000 0.641 143 T N 0.582 115.139 114.554 0.005 0.000 2.893 143 T HA 0.659 5.010 4.350 0.001 0.000 0.293 143 T C -0.090 174.632 174.700 0.035 0.000 1.027 143 T CA -0.179 61.941 62.100 0.033 0.000 0.988 143 T CB 1.291 70.197 68.868 0.063 0.000 1.043 143 T HN 1.540 nan 8.240 nan 0.000 0.461 144 L N 5.394 126.627 121.223 0.018 0.000 2.305 144 L HA 0.821 5.161 4.340 0.001 0.000 0.281 144 L C -1.200 175.695 176.870 0.041 0.000 1.085 144 L CA -0.437 54.427 54.840 0.040 0.000 0.813 144 L CB 0.877 42.944 42.059 0.014 0.000 1.157 144 L HN 0.422 nan 8.230 nan 0.000 0.436 145 V N 4.038 124.016 119.914 0.106 0.000 2.409 145 V HA 0.456 4.577 4.120 0.001 0.000 0.291 145 V C -0.134 176.022 176.094 0.103 0.000 1.020 145 V CA -0.365 61.969 62.300 0.056 0.000 0.848 145 V CB 1.732 33.545 31.823 -0.016 0.000 0.990 145 V HN 0.881 nan 8.190 nan 0.000 0.430 146 T N 4.425 119.023 114.554 0.072 0.000 2.792 146 T HA 0.565 4.915 4.350 0.001 0.000 0.280 146 T C -0.442 174.334 174.700 0.126 0.000 0.990 146 T CA -0.429 61.744 62.100 0.121 0.000 0.960 146 T CB 1.658 70.598 68.868 0.120 0.000 0.939 146 T HN 0.313 nan 8.240 nan 0.000 0.439 147 V N 3.148 123.146 119.914 0.140 0.000 2.334 147 V HA 0.791 4.911 4.120 0.001 0.000 0.281 147 V C -0.056 176.111 176.094 0.122 0.000 1.016 147 V CA -0.459 61.910 62.300 0.115 0.000 0.832 147 V CB 1.077 32.957 31.823 0.094 0.000 0.999 147 V HN 0.950 nan 8.190 nan 0.000 0.439 148 S N 2.723 118.497 115.700 0.123 0.000 2.543 148 S HA 0.316 4.787 4.470 0.001 0.000 0.274 148 S C 0.754 175.365 174.600 0.018 0.000 1.149 148 S CA 0.134 58.373 58.200 0.065 0.000 0.866 148 S CB 2.065 65.326 63.200 0.101 0.000 1.111 148 S HN 0.934 nan 8.310 nan 0.000 0.457 149 S N 2.296 117.964 115.700 -0.053 0.000 2.561 149 S HA 0.356 4.826 4.470 0.001 0.000 0.225 149 S C 0.910 175.448 174.600 -0.103 0.000 0.977 149 S CA 0.293 58.461 58.200 -0.055 0.000 0.926 149 S CB -0.380 62.784 63.200 -0.060 0.000 0.769 149 S HN 1.219 nan 8.310 nan 0.000 0.533 150 A N 1.875 124.546 122.820 -0.248 0.000 2.425 150 A HA 0.585 4.906 4.320 0.001 0.000 0.249 150 A C 0.453 177.959 177.584 -0.130 0.000 1.084 150 A CA -0.491 51.316 52.037 -0.384 0.000 0.781 150 A CB 0.205 18.627 19.000 -0.965 0.000 1.019 150 A HN 0.399 nan 8.150 nan 0.000 0.490 151 S N 1.011 116.699 115.700 -0.021 0.000 2.586 151 S HA 0.354 4.824 4.470 0.001 0.000 0.274 151 S C 0.421 175.194 174.600 0.288 0.000 1.281 151 S CA -0.463 57.814 58.200 0.127 0.000 1.035 151 S CB 0.879 64.123 63.200 0.075 0.000 0.962 151 S HN 0.746 nan 8.310 nan 0.000 0.512 152 T N 3.390 118.137 114.554 0.322 0.000 2.905 152 T HA 0.111 4.461 4.350 0.001 0.000 0.299 152 T C 0.107 174.971 174.700 0.273 0.000 1.024 152 T CA 0.600 62.898 62.100 0.329 0.000 1.151 152 T CB -0.207 68.773 68.868 0.187 0.000 0.987 152 T HN 0.550 nan 8.240 nan 0.000 0.535 153 K N 1.938 122.540 120.400 0.336 0.000 2.550 153 K HA 0.512 4.832 4.320 0.001 0.000 0.252 153 K C 0.052 176.800 176.600 0.247 0.000 0.943 153 K CA -0.756 55.673 56.287 0.237 0.000 0.806 153 K CB 1.557 34.161 32.500 0.173 0.000 1.289 153 K HN 0.711 nan 8.250 nan 0.000 0.435 154 G N 3.502 112.422 108.800 0.200 0.000 2.569 154 G HA2 0.342 4.303 3.960 0.001 0.000 0.249 154 G HA3 0.342 4.303 3.960 0.001 0.000 0.249 154 G C -2.427 172.496 174.900 0.038 0.000 1.216 154 G CA -0.897 44.289 45.100 0.144 0.000 0.845 154 G HN 0.430 nan 8.290 nan 0.000 0.568 155 P HA 0.311 nan 4.420 nan 0.000 0.278 155 P C -0.506 176.741 177.300 -0.089 0.000 1.258 155 P CA -0.541 62.553 63.100 -0.010 0.000 0.811 155 P CB 1.507 33.172 31.700 -0.057 0.000 1.063 156 S N -0.215 115.397 115.700 -0.147 0.000 2.508 156 S HA 0.426 4.897 4.470 0.001 0.000 0.284 156 S C -0.167 174.046 174.600 -0.645 0.000 1.192 156 S CA -0.585 57.382 58.200 -0.388 0.000 1.070 156 S CB 0.710 63.675 63.200 -0.391 0.000 1.004 156 S HN 0.185 nan 8.310 nan 0.000 0.493 157 V N 4.266 123.768 119.914 -0.687 0.000 2.409 157 V HA 0.534 4.655 4.120 0.001 0.000 0.291 157 V C -1.155 174.611 176.094 -0.546 0.000 1.020 157 V CA -0.560 61.434 62.300 -0.510 0.000 0.848 157 V CB 0.491 32.157 31.823 -0.261 0.000 0.990 157 V HN 0.720 nan 8.190 nan 0.000 0.430 158 F N 5.853 125.821 119.950 0.031 0.000 2.522 158 F HA 0.677 5.204 4.527 0.001 0.000 0.324 158 F C -2.117 173.716 175.800 0.056 0.000 1.077 158 F CA -3.002 55.021 58.000 0.039 0.000 0.944 158 F CB 1.762 40.786 39.000 0.041 0.000 1.175 158 F HN 0.273 nan 8.300 nan 0.000 0.468 159 P HA 0.233 nan 4.420 nan 0.000 0.274 159 P C -0.876 176.535 177.300 0.185 0.000 1.231 159 P CA -0.152 63.065 63.100 0.194 0.000 0.790 159 P CB 1.268 33.065 31.700 0.162 0.000 0.951 160 L N 1.718 123.051 121.223 0.184 0.000 2.387 160 L HA 0.443 4.784 4.340 0.001 0.000 0.259 160 L C 0.645 177.580 176.870 0.108 0.000 1.050 160 L CA -0.781 54.144 54.840 0.142 0.000 0.922 160 L CB 0.766 42.917 42.059 0.154 0.000 1.280 160 L HN 0.366 nan 8.230 nan 0.000 0.449 161 A N 4.646 127.517 122.820 0.086 0.000 2.401 161 A HA 0.657 4.978 4.320 0.001 0.000 0.259 161 A C -1.904 175.702 177.584 0.036 0.000 1.103 161 A CA -0.946 51.132 52.037 0.068 0.000 0.789 161 A CB -0.160 18.879 19.000 0.065 0.000 1.035 161 A HN 0.404 nan 8.150 nan 0.000 0.491 170 G N -1.213 107.584 108.800 -0.004 0.000 2.909 170 G HA2 0.045 4.005 3.960 0.001 0.000 0.198 170 G HA3 0.045 4.005 3.960 0.001 0.000 0.198 170 G C 0.120 175.013 174.900 -0.011 0.000 1.124 170 G CA 0.863 45.960 45.100 -0.005 0.000 0.796 170 G HN 1.456 nan 8.290 nan 0.000 0.489 171 T N 1.129 115.673 114.554 -0.016 0.000 2.879 171 T HA 0.784 5.134 4.350 0.001 0.000 0.290 171 T C -0.236 174.443 174.700 -0.036 0.000 0.993 171 T CA 0.471 62.554 62.100 -0.029 0.000 0.975 171 T CB 1.868 70.719 68.868 -0.028 0.000 0.981 171 T HN 1.442 nan 8.240 nan 0.000 0.439 172 A N 2.130 124.915 122.820 -0.058 0.000 2.355 172 A HA 0.955 5.275 4.320 0.001 0.000 0.324 172 A C -0.324 177.196 177.584 -0.106 0.000 1.117 172 A CA -0.907 51.090 52.037 -0.067 0.000 0.785 172 A CB 1.164 20.126 19.000 -0.063 0.000 1.254 172 A HN 1.061 nan 8.150 nan 0.000 0.453 173 A N 0.967 123.737 122.820 -0.084 0.000 2.324 173 A HA 0.799 5.119 4.320 0.001 0.000 0.330 173 A C -0.451 177.066 177.584 -0.112 0.000 1.165 173 A CA -0.386 51.589 52.037 -0.102 0.000 0.813 173 A CB 0.384 19.362 19.000 -0.036 0.000 1.197 173 A HN 1.947 nan 8.150 nan 0.000 0.484 174 L N -0.469 120.647 121.223 -0.178 0.000 2.397 174 L HA 1.093 5.433 4.340 0.001 0.000 0.251 174 L C 0.022 176.849 176.870 -0.071 0.000 1.064 174 L CA -0.136 54.629 54.840 -0.125 0.000 0.859 174 L CB 1.540 43.474 42.059 -0.209 0.000 1.468 174 L HN 1.248 nan 8.230 nan 0.000 0.411 175 G N -1.427 107.458 108.800 0.143 0.000 2.490 175 G HA2 0.553 4.514 3.960 0.001 0.000 0.308 175 G HA3 0.553 4.514 3.960 0.001 0.000 0.308 175 G C -2.056 173.152 174.900 0.514 0.000 1.286 175 G CA -0.336 45.007 45.100 0.406 0.000 0.825 175 G HN 0.798 nan 8.290 nan 0.000 0.479 176 c N -0.394 118.469 118.600 0.437 0.000 2.535 176 c HA 0.668 5.239 4.570 0.001 0.000 0.319 176 c C -0.501 173.696 174.090 0.180 0.000 1.171 176 c CA -0.569 55.885 56.329 0.209 0.000 1.394 176 c CB 0.694 43.194 42.510 -0.017 0.000 1.990 176 c HN 0.802 nan 8.230 nan 0.000 0.466 177 L N 5.019 126.343 121.223 0.169 0.000 2.257 177 L HA 0.645 4.985 4.340 0.001 0.000 0.290 177 L C -0.524 176.406 176.870 0.101 0.000 1.044 177 L CA 0.325 55.272 54.840 0.178 0.000 0.810 177 L CB 0.834 43.045 42.059 0.253 0.000 1.193 177 L HN 0.512 nan 8.230 nan 0.000 0.425 178 V N 5.750 125.724 119.914 0.100 0.000 2.318 178 V HA 0.426 4.546 4.120 0.001 0.000 0.271 178 V C 0.139 176.348 176.094 0.192 0.000 1.030 178 V CA -0.606 61.727 62.300 0.055 0.000 0.844 178 V CB 0.659 32.474 31.823 -0.013 0.000 1.015 178 V HN 0.730 nan 8.190 nan 0.000 0.460 179 K N 3.044 123.521 120.400 0.127 0.000 2.270 179 K HA 0.441 4.761 4.320 0.001 0.000 0.255 179 K C -0.717 175.973 176.600 0.151 0.000 0.936 179 K CA -0.553 55.839 56.287 0.175 0.000 0.809 179 K CB 1.038 33.681 32.500 0.239 0.000 1.131 179 K HN 0.688 nan 8.250 nan 0.000 0.427 180 D N 2.436 122.895 120.400 0.098 0.000 2.760 180 D HA -0.215 4.425 4.640 0.001 0.000 0.244 180 D C -0.953 175.400 176.300 0.087 0.000 1.123 180 D CA 1.124 55.149 54.000 0.041 0.000 0.719 180 D CB -1.540 39.296 40.800 0.060 0.000 1.045 180 D HN 0.493 nan 8.370 nan 0.000 0.426 181 Y N -1.425 118.891 120.300 0.027 0.000 2.568 181 Y HA 0.813 5.364 4.550 0.001 0.000 0.327 181 Y C -0.503 175.524 175.900 0.211 0.000 1.163 181 Y CA -1.614 56.448 58.100 -0.063 0.000 1.219 181 Y CB 1.433 39.641 38.460 -0.421 0.000 1.308 181 Y HN 0.000 nan 8.280 nan 0.000 0.503 182 F N 2.156 122.203 119.950 0.163 0.000 2.680 182 F HA 0.483 5.010 4.527 0.001 0.000 0.315 182 F C -2.976 173.076 175.800 0.421 0.000 1.099 182 F CA -1.796 56.371 58.000 0.279 0.000 1.033 182 F CB 2.000 41.082 39.000 0.136 0.000 1.285 182 F HN 0.444 nan 8.300 nan 0.000 0.457 183 P HA 0.232 nan 4.420 nan 0.000 0.328 183 P C -0.889 176.417 177.300 0.009 0.000 1.305 183 P CA -0.154 62.495 63.100 -0.753 0.000 0.745 183 P CB 0.966 32.141 31.700 -0.875 0.000 1.462 184 E N 0.015 120.103 120.200 -0.187 0.000 2.409 184 E HA 0.172 4.522 4.350 0.001 0.000 0.257 184 E C -1.771 174.814 176.600 -0.024 0.000 1.150 184 E CA -0.935 55.389 56.400 -0.127 0.000 0.942 184 E CB -0.327 29.164 29.700 -0.349 0.000 0.979 184 E HN 0.441 nan 8.360 nan 0.000 0.447 185 P HA 0.330 nan 4.420 nan 0.000 0.293 185 P C -1.271 176.028 177.300 -0.001 0.000 1.305 185 P CA -0.601 62.494 63.100 -0.008 0.000 0.874 185 P CB 1.350 33.023 31.700 -0.044 0.000 1.288 186 V N -0.252 119.574 119.914 -0.147 0.000 2.769 186 V HA 0.623 4.743 4.120 0.001 0.000 0.312 186 V C -0.516 175.488 176.094 -0.149 0.000 1.061 186 V CA -0.451 61.702 62.300 -0.245 0.000 0.931 186 V CB 2.052 33.489 31.823 -0.645 0.000 1.010 186 V HN 0.877 nan 8.190 nan 0.000 0.433 187 T N 2.752 117.230 114.554 -0.127 0.000 2.824 187 T HA 0.788 5.139 4.350 0.001 0.000 0.280 187 T C -0.882 173.746 174.700 -0.120 0.000 0.995 187 T CA -0.655 61.388 62.100 -0.096 0.000 1.009 187 T CB 1.478 70.302 68.868 -0.073 0.000 0.955 187 T HN 0.530 nan 8.240 nan 0.000 0.452 188 V N 3.128 122.980 119.914 -0.102 0.000 2.483 188 V HA 0.684 4.804 4.120 0.001 0.000 0.297 188 V C 0.241 176.254 176.094 -0.135 0.000 1.027 188 V CA -0.784 61.422 62.300 -0.157 0.000 0.855 188 V CB 1.411 33.142 31.823 -0.153 0.000 0.995 188 V HN 1.249 nan 8.190 nan 0.000 0.424 189 S N 2.977 118.564 115.700 -0.189 0.000 2.726 189 S HA 0.821 5.291 4.470 0.001 0.000 0.308 189 S C -1.492 172.971 174.600 -0.228 0.000 1.115 189 S CA -0.759 57.384 58.200 -0.095 0.000 0.965 189 S CB 1.860 65.041 63.200 -0.031 0.000 1.145 189 S HN 0.529 nan 8.310 nan 0.000 0.532 190 W N 0.497 121.806 121.300 0.015 0.000 2.739 190 W HA 0.549 5.210 4.660 0.001 0.000 0.331 190 W C -0.048 176.495 176.519 0.041 0.000 1.049 190 W CA -0.359 57.011 57.345 0.042 0.000 1.234 190 W CB 0.752 30.247 29.460 0.058 0.000 1.404 190 W HN 0.974 nan 8.180 nan 0.000 0.477 191 N N 2.733 121.588 118.700 0.259 0.000 2.725 191 N HA -0.263 4.477 4.740 0.001 0.000 0.251 191 N C 0.158 175.719 175.510 0.084 0.000 1.031 191 N CA 0.790 53.930 53.050 0.150 0.000 0.720 191 N CB -0.884 37.696 38.487 0.154 0.000 0.930 191 N HN 0.543 nan 8.380 nan 0.000 0.543 192 S N -2.541 113.188 115.700 0.048 0.000 3.521 192 S HA -0.222 4.248 4.470 0.001 0.000 0.328 192 S C 1.400 176.018 174.600 0.030 0.000 1.165 192 S CA 1.722 59.933 58.200 0.018 0.000 0.941 192 S CB -1.533 61.672 63.200 0.008 0.000 0.951 192 S HN 1.272 nan 8.310 nan 0.000 0.539 193 G N -0.579 108.256 108.800 0.059 0.000 2.218 193 G HA2 -0.043 3.917 3.960 0.001 0.000 0.216 193 G HA3 -0.043 3.917 3.960 0.001 0.000 0.216 193 G C 0.809 175.747 174.900 0.063 0.000 0.994 193 G CA 0.796 45.930 45.100 0.057 0.000 0.637 193 G HN 1.616 nan 8.290 nan 0.000 0.505 194 A N -0.679 122.180 122.820 0.065 0.000 2.066 194 A HA 0.551 4.871 4.320 0.001 0.000 0.218 194 A C 1.188 178.813 177.584 0.068 0.000 1.157 194 A CA 1.640 53.708 52.037 0.052 0.000 0.670 194 A CB 0.012 19.034 19.000 0.037 0.000 0.804 194 A HN 1.278 nan 8.150 nan 0.000 0.453 195 L N 1.100 122.393 121.223 0.117 0.000 2.262 195 L HA 0.482 4.822 4.340 0.001 0.000 0.288 195 L C 0.850 177.775 176.870 0.093 0.000 1.035 195 L CA 0.979 55.886 54.840 0.111 0.000 0.820 195 L CB 1.112 43.278 42.059 0.177 0.000 1.204 195 L HN 0.283 nan 8.230 nan 0.000 0.424 196 T N -0.785 113.788 114.554 0.032 0.000 3.048 196 T HA 0.161 4.511 4.350 0.001 0.000 0.254 196 T C 0.800 175.471 174.700 -0.048 0.000 0.942 196 T CA 0.434 62.541 62.100 0.012 0.000 0.931 196 T CB -0.204 68.673 68.868 0.015 0.000 1.220 196 T HN 0.492 nan 8.240 nan 0.000 0.503 197 S N 0.857 116.525 115.700 -0.053 0.000 2.549 197 S HA 0.435 4.905 4.470 0.001 0.000 0.286 197 S C 1.680 176.193 174.600 -0.144 0.000 1.314 197 S CA 0.820 58.970 58.200 -0.083 0.000 1.062 197 S CB -0.376 62.791 63.200 -0.056 0.000 0.865 197 S HN 1.515 nan 8.310 nan 0.000 0.498 198 G N 2.756 111.439 108.800 -0.195 0.000 2.184 198 G HA2 -0.231 3.730 3.960 0.001 0.000 0.264 198 G HA3 -0.231 3.730 3.960 0.001 0.000 0.264 198 G C 0.146 174.787 174.900 -0.432 0.000 0.975 198 G CA 0.211 45.142 45.100 -0.281 0.000 0.642 198 G HN 1.024 nan 8.290 nan 0.000 0.536 199 V N 2.397 122.084 119.914 -0.378 0.000 2.555 199 V HA 0.448 4.569 4.120 0.001 0.000 0.286 199 V C 0.265 176.090 176.094 -0.449 0.000 1.044 199 V CA -0.343 61.756 62.300 -0.335 0.000 1.026 199 V CB 1.228 32.978 31.823 -0.123 0.000 0.981 199 V HN 0.357 nan 8.190 nan 0.000 0.480 200 H N 2.310 121.306 119.070 -0.125 0.000 2.800 200 H HA 0.359 4.915 4.556 0.001 0.000 0.322 200 H C -0.354 174.822 175.328 -0.252 0.000 0.979 200 H CA -0.450 55.440 56.048 -0.263 0.000 1.277 200 H CB 1.761 31.235 29.762 -0.480 0.000 1.484 200 H HN 0.537 nan 8.280 nan 0.000 0.512 201 T N 5.144 119.669 114.554 -0.050 0.000 2.753 201 T HA 0.255 4.606 4.350 0.001 0.000 0.297 201 T C 0.490 175.171 174.700 -0.031 0.000 0.981 201 T CA -0.459 61.662 62.100 0.035 0.000 0.956 201 T CB -0.060 68.860 68.868 0.087 0.000 0.936 201 T HN 0.187 nan 8.240 nan 0.000 0.463 202 F N 3.911 123.936 119.950 0.125 0.000 2.450 202 F HA 0.314 4.841 4.527 0.001 0.000 0.339 202 F C -1.530 174.324 175.800 0.089 0.000 1.146 202 F CA -2.091 55.967 58.000 0.095 0.000 1.267 202 F CB 0.041 39.095 39.000 0.090 0.000 1.178 202 F HN 0.344 nan 8.300 nan 0.000 0.585 203 P HA 0.114 nan 4.420 nan 0.000 0.265 203 P C -0.894 176.530 177.300 0.207 0.000 1.193 203 P CA -0.237 62.973 63.100 0.184 0.000 0.765 203 P CB 0.420 32.211 31.700 0.152 0.000 0.823 204 A N 3.114 126.042 122.820 0.180 0.000 2.483 204 A HA 0.292 4.612 4.320 0.001 0.000 0.238 204 A C -0.059 177.673 177.584 0.246 0.000 1.070 204 A CA 0.006 52.179 52.037 0.226 0.000 0.770 204 A CB -0.003 19.108 19.000 0.184 0.000 1.008 204 A HN 0.392 nan 8.150 nan 0.000 0.497 205 V N 2.811 122.872 119.914 0.245 0.000 2.513 205 V HA 0.285 4.405 4.120 0.001 0.000 0.299 205 V C -0.191 175.997 176.094 0.156 0.000 1.035 205 V CA -0.620 61.790 62.300 0.183 0.000 0.889 205 V CB 1.455 33.333 31.823 0.091 0.000 0.988 205 V HN 0.797 nan 8.190 nan 0.000 0.440 206 L N 5.518 126.767 121.223 0.043 0.000 2.369 206 L HA 0.321 4.661 4.340 0.001 0.000 0.279 206 L C 0.453 177.226 176.870 -0.163 0.000 1.108 206 L CA 0.690 55.371 54.840 -0.264 0.000 0.852 206 L CB 0.493 42.365 42.059 -0.311 0.000 1.169 206 L HN 0.715 nan 8.230 nan 0.000 0.452 207 Q N 1.879 121.573 119.800 -0.177 0.000 2.407 207 Q HA 0.161 4.501 4.340 0.001 0.000 0.214 207 Q C 1.227 177.156 176.000 -0.119 0.000 1.043 207 Q CA 0.362 56.100 55.803 -0.109 0.000 0.983 207 Q CB 0.563 29.249 28.738 -0.087 0.000 1.211 207 Q HN 0.798 nan 8.270 nan 0.000 0.564 208 S N -1.007 114.643 115.700 -0.084 0.000 2.555 208 S HA -0.114 4.356 4.470 0.001 0.000 0.230 208 S C 1.548 176.093 174.600 -0.091 0.000 0.978 208 S CA 0.843 58.996 58.200 -0.078 0.000 0.934 208 S CB -0.229 62.939 63.200 -0.054 0.000 0.766 208 S HN 0.616 nan 8.310 nan 0.000 0.533 209 S N 0.328 115.964 115.700 -0.106 0.000 2.528 209 S HA 0.428 4.899 4.470 0.001 0.000 0.219 209 S C 1.681 176.174 174.600 -0.178 0.000 0.985 209 S CA 0.426 58.555 58.200 -0.118 0.000 0.914 209 S CB -0.581 62.560 63.200 -0.098 0.000 0.776 209 S HN 1.345 nan 8.310 nan 0.000 0.526 210 G N 0.753 109.421 108.800 -0.220 0.000 2.176 210 G HA2 -0.207 3.754 3.960 0.001 0.000 0.253 210 G HA3 -0.207 3.754 3.960 0.001 0.000 0.253 210 G C -0.103 174.537 174.900 -0.434 0.000 0.979 210 G CA 0.334 45.240 45.100 -0.323 0.000 0.641 210 G HN 0.547 nan 8.290 nan 0.000 0.530 211 L N -0.302 120.731 121.223 -0.317 0.000 2.334 211 L HA 0.688 5.028 4.340 0.001 0.000 0.275 211 L C 0.609 177.288 176.870 -0.318 0.000 1.036 211 L CA -1.498 53.186 54.840 -0.259 0.000 0.807 211 L CB 0.845 42.821 42.059 -0.138 0.000 1.231 211 L HN 0.032 nan 8.230 nan 0.000 0.438 212 Y N 0.352 120.478 120.300 -0.291 0.000 2.298 212 Y HA 0.393 4.944 4.550 0.001 0.000 0.329 212 Y C 0.627 176.257 175.900 -0.451 0.000 1.293 212 Y CA 0.177 57.999 58.100 -0.464 0.000 1.388 212 Y CB 1.636 39.562 38.460 -0.891 0.000 1.309 212 Y HN 0.487 nan 8.280 nan 0.000 0.544 213 S N 2.368 118.075 115.700 0.010 0.000 2.536 213 S HA 0.734 5.205 4.470 0.001 0.000 0.271 213 S C -1.769 172.978 174.600 0.245 0.000 1.134 213 S CA -0.777 57.509 58.200 0.143 0.000 0.897 213 S CB 0.732 63.991 63.200 0.100 0.000 1.094 213 S HN 0.676 nan 8.310 nan 0.000 0.473 214 L N 2.147 123.554 121.223 0.306 0.000 2.424 214 L HA 0.869 5.210 4.340 0.001 0.000 0.258 214 L C -1.273 175.731 176.870 0.223 0.000 0.995 214 L CA -0.372 54.628 54.840 0.266 0.000 0.821 214 L CB 2.113 44.353 42.059 0.301 0.000 1.383 214 L HN 0.609 nan 8.230 nan 0.000 0.410 215 S N 1.337 117.190 115.700 0.255 0.000 2.513 215 S HA 0.616 5.086 4.470 0.001 0.000 0.299 215 S C -0.965 173.892 174.600 0.429 0.000 1.087 215 S CA -0.487 57.884 58.200 0.285 0.000 1.012 215 S CB 1.799 65.122 63.200 0.205 0.000 1.044 215 S HN 0.643 nan 8.310 nan 0.000 0.485 216 S N 2.256 118.179 115.700 0.371 0.000 2.519 216 S HA 0.745 5.216 4.470 0.001 0.000 0.309 216 S C -0.667 174.232 174.600 0.498 0.000 1.100 216 S CA -0.598 57.852 58.200 0.417 0.000 1.059 216 S CB 0.340 63.761 63.200 0.368 0.000 1.008 216 S HN 0.708 nan 8.310 nan 0.000 0.478 217 V N 2.529 122.659 119.914 0.360 0.000 3.001 217 V HA 0.992 5.113 4.120 0.001 0.000 0.314 217 V C -1.069 174.965 176.094 -0.100 0.000 1.099 217 V CA -0.750 61.657 62.300 0.178 0.000 0.989 217 V CB 1.695 33.674 31.823 0.261 0.000 1.040 217 V HN 0.636 nan 8.190 nan 0.000 0.434 218 V N 1.134 120.860 119.914 -0.312 0.000 2.851 218 V HA 0.690 4.810 4.120 0.001 0.000 0.307 218 V C -0.012 175.872 176.094 -0.350 0.000 1.129 218 V CA -0.040 61.976 62.300 -0.473 0.000 0.932 218 V CB 1.975 33.275 31.823 -0.872 0.000 1.024 218 V HN 1.206 nan 8.190 nan 0.000 0.426 219 T N 1.060 115.455 114.554 -0.265 0.000 2.829 219 T HA 0.872 5.223 4.350 0.001 0.000 0.282 219 T C -0.372 174.204 174.700 -0.207 0.000 0.990 219 T CA -0.670 61.314 62.100 -0.193 0.000 1.028 219 T CB 1.604 70.409 68.868 -0.105 0.000 0.951 219 T HN 1.365 nan 8.240 nan 0.000 0.460 220 V N -1.085 118.714 119.914 -0.192 0.000 3.114 220 V HA 0.783 4.904 4.120 0.001 0.000 0.308 220 V C -3.246 172.803 176.094 -0.074 0.000 1.168 220 V CA -3.291 58.924 62.300 -0.142 0.000 1.015 220 V CB 1.635 33.325 31.823 -0.222 0.000 1.050 220 V HN 0.630 nan 8.190 nan 0.000 0.433 221 P HA 0.253 nan 4.420 nan 0.000 0.268 221 P C 0.808 178.110 177.300 0.003 0.000 1.205 221 P CA 0.238 63.335 63.100 -0.005 0.000 0.771 221 P CB 0.836 32.544 31.700 0.014 0.000 0.858 222 S N 1.263 116.962 115.700 -0.002 0.000 2.419 222 S HA -0.163 4.307 4.470 0.001 0.000 0.233 222 S C 1.824 176.439 174.600 0.024 0.000 1.016 222 S CA 1.534 59.738 58.200 0.006 0.000 0.974 222 S CB -0.963 62.238 63.200 0.002 0.000 0.786 222 S HN 0.677 nan 8.310 nan 0.000 0.492 223 S N 2.374 118.088 115.700 0.024 0.000 2.442 223 S HA -0.106 4.365 4.470 0.001 0.000 0.236 223 S C 1.769 176.396 174.600 0.046 0.000 1.007 223 S CA 1.105 59.322 58.200 0.028 0.000 0.965 223 S CB -0.708 62.504 63.200 0.020 0.000 0.773 223 S HN 0.592 nan 8.310 nan 0.000 0.504 224 S N 2.168 117.912 115.700 0.073 0.000 2.489 224 S HA 0.210 4.680 4.470 0.001 0.000 0.228 224 S C 1.715 176.410 174.600 0.159 0.000 0.995 224 S CA 0.498 58.772 58.200 0.123 0.000 0.934 224 S CB -0.699 62.638 63.200 0.227 0.000 0.771 224 S HN 0.486 nan 8.310 nan 0.000 0.522 225 L N 1.272 122.573 121.223 0.130 0.000 2.079 225 L HA -0.037 4.304 4.340 0.001 0.000 0.210 225 L C 2.432 179.359 176.870 0.094 0.000 1.081 225 L CA 1.375 56.295 54.840 0.133 0.000 0.752 225 L CB -0.870 41.236 42.059 0.079 0.000 0.896 225 L HN 0.535 nan 8.230 nan 0.000 0.433 226 G N -2.101 106.734 108.800 0.058 0.000 3.371 226 G HA2 0.125 4.085 3.960 0.001 0.000 0.248 226 G HA3 0.125 4.085 3.960 0.001 0.000 0.248 226 G C 0.974 175.887 174.900 0.021 0.000 1.161 226 G CA 0.416 45.539 45.100 0.038 0.000 0.796 226 G HN 0.279 nan 8.290 nan 0.000 0.539 227 T N -0.894 113.669 114.554 0.016 0.000 3.221 227 T HA 0.135 4.486 4.350 0.001 0.000 0.250 227 T C 0.718 175.383 174.700 -0.058 0.000 0.988 227 T CA -0.079 62.013 62.100 -0.013 0.000 1.163 227 T CB 0.156 69.018 68.868 -0.009 0.000 1.098 227 T HN 0.201 nan 8.240 nan 0.000 0.422 228 Q N 2.380 122.120 119.800 -0.100 0.000 2.261 228 Q HA 0.405 4.746 4.340 0.001 0.000 0.252 228 Q C -0.878 174.866 176.000 -0.425 0.000 0.915 228 Q CA 0.177 55.804 55.803 -0.292 0.000 0.915 228 Q CB 0.849 29.340 28.738 -0.410 0.000 1.204 228 Q HN 0.121 nan 8.270 nan 0.000 0.421 229 T N 4.725 119.061 114.554 -0.365 0.000 2.832 229 T HA 0.315 4.665 4.350 0.001 0.000 0.296 229 T C -1.116 173.369 174.700 -0.359 0.000 0.968 229 T CA 0.179 62.135 62.100 -0.240 0.000 1.107 229 T CB 0.066 68.876 68.868 -0.097 0.000 0.916 229 T HN 0.377 nan 8.240 nan 0.000 0.517 230 Y N 2.903 123.270 120.300 0.112 0.000 2.331 230 Y HA 0.595 5.146 4.550 0.001 0.000 0.334 230 Y C 0.104 176.168 175.900 0.273 0.000 0.960 230 Y CA -1.083 57.139 58.100 0.203 0.000 1.130 230 Y CB 1.023 39.582 38.460 0.165 0.000 1.164 230 Y HN 0.457 nan 8.280 nan 0.000 0.458 231 I N 3.942 124.779 120.570 0.444 0.000 2.512 231 I HA 0.336 4.507 4.170 0.001 0.000 0.287 231 I C -0.711 175.407 176.117 0.002 0.000 1.069 231 I CA -0.878 60.543 61.300 0.202 0.000 1.056 231 I CB 1.383 39.433 38.000 0.083 0.000 1.229 231 I HN 0.663 nan 8.210 nan 0.000 0.429 232 c N 3.143 121.477 118.600 -0.444 0.000 2.388 232 c HA 0.611 5.181 4.570 0.001 0.000 0.362 232 c C -0.142 173.660 174.090 -0.480 0.000 1.266 232 c CA -0.715 55.016 56.329 -0.996 0.000 2.028 232 c CB -0.344 41.215 42.510 -1.586 0.000 2.440 232 c HN 0.813 nan 8.230 nan 0.000 0.547 233 N N 1.974 120.432 118.700 -0.403 0.000 2.444 233 N HA 0.593 5.333 4.740 0.001 0.000 0.262 233 N C -1.112 174.256 175.510 -0.237 0.000 0.974 233 N CA -0.527 52.381 53.050 -0.237 0.000 0.933 233 N CB 1.763 40.160 38.487 -0.149 0.000 1.137 233 N HN 0.637 nan 8.380 nan 0.000 0.498 234 V N 1.932 121.726 119.914 -0.199 0.000 2.448 234 V HA 0.464 4.585 4.120 0.001 0.000 0.295 234 V C -0.465 175.549 176.094 -0.133 0.000 1.025 234 V CA -0.751 61.438 62.300 -0.185 0.000 0.859 234 V CB 1.458 33.161 31.823 -0.201 0.000 0.988 234 V HN 0.679 nan 8.190 nan 0.000 0.431 235 N N 2.138 120.766 118.700 -0.119 0.000 2.399 235 N HA 0.315 5.056 4.740 0.001 0.000 0.284 235 N C -1.050 174.435 175.510 -0.042 0.000 1.025 235 N CA -0.462 52.543 53.050 -0.076 0.000 0.885 235 N CB 1.324 39.768 38.487 -0.073 0.000 1.339 235 N HN 0.838 nan 8.380 nan 0.000 0.487 236 H N 3.265 122.252 119.070 -0.138 0.000 2.632 236 H HA 0.214 4.770 4.556 0.001 0.000 0.258 236 H C 0.241 175.523 175.328 -0.077 0.000 1.278 236 H CA -0.292 55.677 56.048 -0.131 0.000 1.352 236 H CB 0.824 30.512 29.762 -0.124 0.000 1.418 236 H HN 0.502 nan 8.280 nan 0.000 0.513 237 K N 2.881 123.144 120.400 -0.230 0.000 2.057 237 K HA -0.067 4.253 4.320 0.001 0.000 0.207 237 K C -1.020 175.395 176.600 -0.308 0.000 1.049 237 K CA 1.249 57.407 56.287 -0.214 0.000 0.931 237 K CB -0.544 31.868 32.500 -0.146 0.000 0.714 237 K HN 0.464 nan 8.250 nan 0.000 0.440 238 P HA -0.196 nan 4.420 nan 0.000 0.218 238 P C 0.545 177.670 177.300 -0.291 0.000 1.146 238 P CA 1.613 64.457 63.100 -0.427 0.000 0.820 238 P CB 0.078 31.426 31.700 -0.586 0.000 0.778 239 S N -4.076 111.444 115.700 -0.299 0.000 2.650 239 S HA 0.171 4.641 4.470 0.001 0.000 0.240 239 S C 0.538 175.130 174.600 -0.015 0.000 1.007 239 S CA -0.446 57.744 58.200 -0.017 0.000 0.984 239 S CB -0.810 62.513 63.200 0.204 0.000 0.910 239 S HN -0.006 nan 8.310 nan 0.000 0.509 240 N N 1.364 120.019 118.700 -0.075 0.000 2.740 240 N HA -0.119 4.622 4.740 0.001 0.000 0.248 240 N C -1.076 174.424 175.510 -0.016 0.000 1.062 240 N CA 1.160 54.182 53.050 -0.047 0.000 0.704 240 N CB -1.474 36.994 38.487 -0.032 0.000 0.968 240 N HN 0.510 nan 8.380 nan 0.000 0.547 241 T N 0.972 115.529 114.554 0.006 0.000 2.767 241 T HA 0.381 4.732 4.350 0.001 0.000 0.284 241 T C 0.401 175.098 174.700 -0.005 0.000 0.973 241 T CA -0.367 61.748 62.100 0.025 0.000 0.996 241 T CB 2.011 70.929 68.868 0.084 0.000 0.927 241 T HN 0.175 nan 8.240 nan 0.000 0.456 242 K N 3.130 123.516 120.400 -0.023 0.000 2.413 242 K HA 0.691 5.011 4.320 0.001 0.000 0.257 242 K C -1.621 174.947 176.600 -0.053 0.000 0.946 242 K CA -0.569 55.692 56.287 -0.043 0.000 0.823 242 K CB 1.148 33.624 32.500 -0.040 0.000 1.109 242 K HN 0.358 nan 8.250 nan 0.000 0.427 243 V N 3.601 123.468 119.914 -0.077 0.000 2.709 243 V HA 0.410 4.530 4.120 0.001 0.000 0.308 243 V C -1.360 174.671 176.094 -0.106 0.000 1.062 243 V CA -0.862 61.386 62.300 -0.087 0.000 0.901 243 V CB 2.242 34.002 31.823 -0.106 0.000 1.003 243 V HN 0.860 nan 8.190 nan 0.000 0.425 244 D N 3.586 123.933 120.400 -0.088 0.000 2.425 244 D HA 0.464 5.104 4.640 0.001 0.000 0.240 244 D C -0.642 175.613 176.300 -0.075 0.000 1.080 244 D CA -0.599 53.347 54.000 -0.091 0.000 0.836 244 D CB 2.336 43.099 40.800 -0.060 0.000 1.125 244 D HN 0.229 nan 8.370 nan 0.000 0.525 245 K N 1.623 121.966 120.400 -0.095 0.000 2.450 245 K HA 0.214 4.534 4.320 0.001 0.000 0.257 245 K C -0.553 176.052 176.600 0.008 0.000 0.953 245 K CA -0.650 55.609 56.287 -0.046 0.000 0.844 245 K CB 1.289 33.752 32.500 -0.062 0.000 1.103 245 K HN 0.085 nan 8.250 nan 0.000 0.429 246 K N 3.188 123.618 120.400 0.050 0.000 2.339 246 K HA 0.237 4.558 4.320 0.001 0.000 0.286 246 K C -0.917 175.769 176.600 0.145 0.000 1.050 246 K CA -0.411 55.938 56.287 0.104 0.000 0.956 246 K CB 0.689 33.238 32.500 0.082 0.000 0.990 246 K HN 0.324 nan 8.250 nan 0.000 0.475 247 V N 5.838 125.888 119.914 0.226 0.000 2.311 247 V HA 0.186 4.306 4.120 0.001 0.000 0.275 247 V C -0.610 175.607 176.094 0.204 0.000 1.022 247 V CA -0.616 61.821 62.300 0.229 0.000 0.830 247 V CB 0.993 33.009 31.823 0.321 0.000 1.012 247 V HN 0.800 nan 8.190 nan 0.000 0.452 248 E N 5.438 125.726 120.200 0.145 0.000 2.244 248 E HA 0.637 4.988 4.350 0.001 0.000 0.266 248 E C -2.685 173.970 176.600 0.092 0.000 0.914 248 E CA -2.129 54.345 56.400 0.125 0.000 0.794 248 E CB 1.258 31.018 29.700 0.100 0.000 1.210 248 E HN 0.364 nan 8.360 nan 0.000 0.414 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.133 63.100 0.055 0.000 0.800 249 P CB 0.000 31.730 31.700 0.050 0.000 0.726