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 1l97_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNPFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.724 176.300 -0.960 0.000 1.140 1 M CA 0.000 54.610 55.300 -1.150 0.000 0.988 1 M CB 0.000 31.401 32.600 -1.998 0.000 1.302 2 N N 2.515 120.823 118.700 -0.655 0.000 2.479 2 N HA 0.410 5.152 4.740 0.003 0.000 0.285 2 N C -2.515 172.743 175.510 -0.420 0.000 1.075 2 N CA -1.474 51.352 53.050 -0.373 0.000 0.967 2 N CB 1.557 39.947 38.487 -0.162 0.000 1.137 2 N HN 0.334 nan 8.380 nan 0.000 0.472 3 P HA -0.114 nan 4.420 nan 0.000 0.218 3 P C 1.295 178.573 177.300 -0.037 0.000 1.148 3 P CA 0.912 64.015 63.100 0.005 0.000 0.822 3 P CB -0.083 31.751 31.700 0.223 0.000 0.784 4 F N 1.696 121.541 119.950 -0.175 0.000 2.065 4 F HA -0.227 4.301 4.527 0.003 0.000 0.298 4 F C 2.193 177.707 175.800 -0.475 0.000 1.112 4 F CA 1.812 59.458 58.000 -0.591 0.000 1.212 4 F CB -0.663 38.053 39.000 -0.473 0.000 0.975 4 F HN -0.190 nan 8.300 nan 0.000 0.476 5 E N 0.319 120.352 120.200 -0.278 0.000 2.118 5 E HA -0.266 4.086 4.350 0.003 0.000 0.195 5 E C 2.315 178.663 176.600 -0.420 0.000 0.992 5 E CA 1.604 57.807 56.400 -0.328 0.000 0.804 5 E CB -0.619 28.924 29.700 -0.261 0.000 0.741 5 E HN 0.584 nan 8.360 nan 0.000 0.458 6 M N -0.478 118.841 119.600 -0.468 0.000 2.067 6 M HA -0.186 4.296 4.480 0.003 0.000 0.260 6 M C 1.563 177.643 176.300 -0.366 0.000 1.069 6 M CA 1.439 56.421 55.300 -0.530 0.000 1.117 6 M CB -0.141 32.249 32.600 -0.350 0.000 1.334 6 M HN 0.142 nan 8.290 nan 0.000 0.407 7 L N 0.374 121.383 121.223 -0.356 0.000 2.201 7 L HA -0.142 4.201 4.340 0.003 0.000 0.212 7 L C 2.625 179.291 176.870 -0.340 0.000 1.105 7 L CA 1.430 56.085 54.840 -0.308 0.000 0.775 7 L CB -1.547 40.319 42.059 -0.322 0.000 0.913 7 L HN 0.455 nan 8.230 nan 0.000 0.440 8 R N -0.051 120.133 120.500 -0.527 0.000 2.091 8 R HA -0.173 4.169 4.340 0.003 0.000 0.238 8 R C 2.257 178.413 176.300 -0.240 0.000 1.136 8 R CA 1.455 57.265 56.100 -0.483 0.000 0.959 8 R CB -0.266 29.655 30.300 -0.633 0.000 0.856 8 R HN 0.281 nan 8.270 nan 0.000 0.437 9 I N 0.744 121.216 120.570 -0.164 0.000 2.163 9 I HA -0.271 3.902 4.170 0.003 0.000 0.240 9 I C 1.886 178.000 176.117 -0.006 0.000 1.081 9 I CA 1.493 62.772 61.300 -0.035 0.000 1.353 9 I CB -0.240 37.825 38.000 0.108 0.000 1.054 9 I HN 0.081 nan 8.210 nan 0.000 0.407 10 D N 0.217 120.631 120.400 0.024 0.000 2.075 10 D HA -0.200 4.442 4.640 0.003 0.000 0.196 10 D C 2.123 178.431 176.300 0.013 0.000 0.985 10 D CA 1.322 55.352 54.000 0.049 0.000 0.834 10 D CB -0.270 40.587 40.800 0.096 0.000 0.987 10 D HN 0.213 nan 8.370 nan 0.000 0.452 11 E N -0.269 119.925 120.200 -0.011 0.000 2.046 11 E HA 0.181 4.533 4.350 0.003 0.000 0.190 11 E C 0.503 177.097 176.600 -0.009 0.000 0.982 11 E CA 1.000 57.411 56.400 0.020 0.000 0.800 11 E CB 0.132 29.869 29.700 0.061 0.000 0.756 11 E HN 0.322 nan 8.360 nan 0.000 0.449 12 G N -0.661 108.097 108.800 -0.070 0.000 2.525 12 G HA2 0.035 3.997 3.960 0.003 0.000 0.685 12 G HA3 0.035 3.997 3.960 0.003 0.000 0.685 12 G C -1.755 173.086 174.900 -0.099 0.000 1.285 12 G CA -0.415 44.632 45.100 -0.088 0.000 0.849 12 G HN 0.266 nan 8.290 nan 0.000 0.653 13 L N 1.383 122.542 121.223 -0.106 0.000 2.372 13 L HA 0.862 5.204 4.340 0.003 0.000 0.274 13 L C -0.110 176.736 176.870 -0.040 0.000 0.988 13 L CA -0.857 53.943 54.840 -0.067 0.000 0.833 13 L CB 1.398 43.404 42.059 -0.089 0.000 1.236 13 L HN 0.612 nan 8.230 nan 0.000 0.410 14 R N 6.041 126.550 120.500 0.015 0.000 2.360 14 R HA 0.405 4.747 4.340 0.003 0.000 0.318 14 R C 0.311 176.687 176.300 0.127 0.000 0.950 14 R CA -0.494 55.623 56.100 0.029 0.000 0.837 14 R CB 1.628 31.891 30.300 -0.061 0.000 1.165 14 R HN 0.810 nan 8.270 nan 0.000 0.458 15 L N 1.086 122.363 121.223 0.090 0.000 2.509 15 L HA 0.096 4.438 4.340 0.003 0.000 0.222 15 L C 0.342 177.281 176.870 0.114 0.000 1.123 15 L CA 0.865 55.765 54.840 0.100 0.000 0.856 15 L CB -0.072 42.027 42.059 0.066 0.000 0.985 15 L HN 0.226 nan 8.230 nan 0.000 0.456 16 K N 0.110 120.592 120.400 0.137 0.000 2.208 16 K HA 0.478 4.800 4.320 0.003 0.000 0.247 16 K C -0.223 176.520 176.600 0.239 0.000 0.953 16 K CA -0.606 55.768 56.287 0.144 0.000 0.837 16 K CB 1.811 34.379 32.500 0.113 0.000 1.131 16 K HN -0.135 nan 8.250 nan 0.000 0.431 17 I N 3.974 124.661 120.570 0.195 0.000 2.775 17 I HA -0.019 4.153 4.170 0.003 0.000 0.290 17 I C -0.134 176.174 176.117 0.318 0.000 1.203 17 I CA 0.344 61.772 61.300 0.213 0.000 1.433 17 I CB -0.383 37.692 38.000 0.126 0.000 1.354 17 I HN 0.594 nan 8.210 nan 0.000 0.579 18 Y N 3.524 123.940 120.300 0.195 0.000 2.655 18 Y HA 0.580 5.132 4.550 0.003 0.000 0.336 18 Y C -1.193 174.759 175.900 0.087 0.000 1.154 18 Y CA -1.626 56.556 58.100 0.137 0.000 1.055 18 Y CB 1.052 39.561 38.460 0.082 0.000 1.295 18 Y HN 0.276 nan 8.280 nan 0.000 0.465 19 K N 2.937 123.385 120.400 0.081 0.000 2.263 19 K HA 0.183 4.505 4.320 0.003 0.000 0.272 19 K C -0.767 175.839 176.600 0.010 0.000 1.033 19 K CA -0.748 55.456 56.287 -0.138 0.000 0.884 19 K CB 0.754 33.120 32.500 -0.224 0.000 1.107 19 K HN 0.831 nan 8.250 nan 0.000 0.460 20 D N 1.469 121.822 120.400 -0.079 0.000 2.356 20 D HA -0.048 4.594 4.640 0.003 0.000 0.258 20 D C 0.853 177.145 176.300 -0.014 0.000 1.279 20 D CA -0.073 53.973 54.000 0.076 0.000 1.016 20 D CB 0.234 41.068 40.800 0.056 0.000 1.107 20 D HN 0.265 nan 8.370 nan 0.000 0.544 21 T N -0.861 113.711 114.554 0.030 0.000 2.751 21 T HA -0.206 4.146 4.350 0.003 0.000 0.268 21 T C 1.044 175.681 174.700 -0.104 0.000 1.045 21 T CA 1.769 63.862 62.100 -0.012 0.000 1.142 21 T CB -0.205 68.683 68.868 0.034 0.000 0.851 21 T HN 0.457 nan 8.240 nan 0.000 0.474 22 E N -1.001 119.068 120.200 -0.218 0.000 2.548 22 E HA 0.343 4.695 4.350 0.003 0.000 0.206 22 E C 1.094 177.276 176.600 -0.696 0.000 1.005 22 E CA 0.106 56.279 56.400 -0.378 0.000 0.951 22 E CB 0.641 30.122 29.700 -0.365 0.000 1.035 22 E HN 0.448 nan 8.360 nan 0.000 0.470 23 G N 1.107 109.587 108.800 -0.533 0.000 2.136 23 G HA2 -0.268 3.694 3.960 0.003 0.000 0.242 23 G HA3 -0.268 3.694 3.960 0.003 0.000 0.242 23 G C -0.310 174.247 174.900 -0.572 0.000 0.989 23 G CA 0.032 44.829 45.100 -0.506 0.000 0.682 23 G HN 0.161 nan 8.290 nan 0.000 0.522 24 Y N -0.912 119.282 120.300 -0.176 0.000 2.488 24 Y HA 0.674 5.226 4.550 0.004 0.000 0.325 24 Y C 0.566 176.308 175.900 -0.263 0.000 1.204 24 Y CA -2.391 55.586 58.100 -0.206 0.000 1.229 24 Y CB 0.468 38.865 38.460 -0.105 0.000 1.274 24 Y HN 0.111 nan 8.280 nan 0.000 0.493 25 Y N 0.949 121.322 120.300 0.121 0.000 2.480 25 Y HA 0.329 4.880 4.550 0.001 0.000 0.341 25 Y C 0.448 176.291 175.900 -0.095 0.000 1.031 25 Y CA 0.070 58.158 58.100 -0.020 0.000 1.295 25 Y CB 0.165 38.631 38.460 0.009 0.000 1.162 25 Y HN 0.485 nan 8.280 nan 0.000 0.523 26 T N 4.574 119.046 114.554 -0.136 0.000 2.865 26 T HA 0.737 5.089 4.350 0.003 0.000 0.294 26 T C -1.174 173.336 174.700 -0.316 0.000 1.119 26 T CA -0.683 61.253 62.100 -0.273 0.000 1.007 26 T CB 2.094 70.610 68.868 -0.588 0.000 1.225 26 T HN 0.512 nan 8.240 nan 0.000 0.515 27 I N -0.947 119.611 120.570 -0.020 0.000 3.176 27 I HA 0.554 4.726 4.170 0.003 0.000 0.311 27 I C 0.506 176.828 176.117 0.342 0.000 1.373 27 I CA 0.340 61.778 61.300 0.230 0.000 0.938 27 I CB 1.553 39.671 38.000 0.196 0.000 1.322 27 I HN 0.909 nan 8.210 nan 0.000 0.499 28 G N 2.859 111.859 108.800 0.334 0.000 2.536 28 G HA2 -0.277 3.685 3.960 0.003 0.000 0.280 28 G HA3 -0.277 3.685 3.960 0.003 0.000 0.280 28 G C -0.255 174.821 174.900 0.294 0.000 1.152 28 G CA 0.350 45.624 45.100 0.290 0.000 0.970 28 G HN 0.723 nan 8.290 nan 0.000 0.549 29 I N 2.659 123.408 120.570 0.297 0.000 2.417 29 I HA 0.496 4.668 4.170 0.003 0.000 0.283 29 I C 1.339 177.709 176.117 0.422 0.000 1.121 29 I CA 0.862 62.318 61.300 0.260 0.000 1.211 29 I CB 0.470 38.525 38.000 0.091 0.000 1.492 29 I HN 1.823 nan 8.210 nan 0.000 0.522 30 G N 2.953 111.994 108.800 0.402 0.000 2.225 30 G HA2 -0.353 3.609 3.960 0.003 0.000 0.267 30 G HA3 -0.353 3.609 3.960 0.003 0.000 0.267 30 G C 0.204 175.254 174.900 0.250 0.000 1.024 30 G CA 0.131 45.431 45.100 0.333 0.000 0.784 30 G HN 0.755 nan 8.290 nan 0.000 0.507 31 H N -0.392 118.805 119.070 0.212 0.000 2.864 31 H HA 0.514 5.071 4.556 0.003 0.000 0.281 31 H C 0.728 176.097 175.328 0.068 0.000 1.093 31 H CA -0.707 55.428 56.048 0.144 0.000 1.453 31 H CB 0.469 30.334 29.762 0.172 0.000 1.462 31 H HN 0.403 nan 8.280 nan 0.000 0.480 32 L N 5.257 126.219 121.223 -0.435 0.000 2.426 32 L HA 0.116 4.459 4.340 0.003 0.000 0.271 32 L C -0.308 176.467 176.870 -0.159 0.000 1.169 32 L CA 0.362 55.071 54.840 -0.219 0.000 0.836 32 L CB 0.489 42.442 42.059 -0.177 0.000 1.112 32 L HN 0.886 nan 8.230 nan 0.000 0.465 33 L N 2.901 124.129 121.223 0.007 0.000 2.537 33 L HA 0.406 4.749 4.340 0.003 0.000 0.224 33 L C 0.643 177.521 176.870 0.014 0.000 1.065 33 L CA 0.378 55.253 54.840 0.059 0.000 0.860 33 L CB 0.092 42.213 42.059 0.103 0.000 1.086 33 L HN 0.826 nan 8.230 nan 0.000 0.482 34 T N -1.543 113.006 114.554 -0.008 0.000 2.820 34 T HA 0.187 4.539 4.350 0.003 0.000 0.326 34 T C -0.954 173.695 174.700 -0.084 0.000 1.856 34 T CA -0.534 61.546 62.100 -0.034 0.000 1.023 34 T CB 1.095 69.986 68.868 0.038 0.000 1.810 34 T HN -0.067 nan 8.240 nan 0.000 0.514 35 K N 0.708 121.009 120.400 -0.166 0.000 2.402 35 K HA 0.319 4.641 4.320 0.003 0.000 0.203 35 K C 0.385 176.971 176.600 -0.024 0.000 1.077 35 K CA 0.075 56.181 56.287 -0.300 0.000 1.051 35 K CB 0.818 32.970 32.500 -0.581 0.000 0.907 35 K HN 0.594 nan 8.250 nan 0.000 0.554 36 S N 2.025 117.740 115.700 0.026 0.000 2.564 36 S HA 0.293 4.765 4.470 0.003 0.000 0.278 36 S C -2.466 172.241 174.600 0.179 0.000 1.333 36 S CA -1.221 57.025 58.200 0.076 0.000 1.048 36 S CB 0.493 63.722 63.200 0.049 0.000 0.900 36 S HN -0.077 nan 8.310 nan 0.000 0.505 37 P HA 0.370 nan 4.420 nan 0.000 0.258 37 P C -1.033 176.422 177.300 0.258 0.000 1.647 37 P CA -0.246 63.007 63.100 0.253 0.000 1.099 37 P CB 0.452 32.236 31.700 0.139 0.000 1.604 38 S N 3.483 119.379 115.700 0.326 0.000 2.653 38 S HA 0.195 4.667 4.470 0.003 0.000 0.268 38 S C 0.588 175.088 174.600 -0.166 0.000 1.153 38 S CA -0.751 57.508 58.200 0.099 0.000 1.036 38 S CB 0.580 63.803 63.200 0.038 0.000 1.103 38 S HN 0.313 nan 8.310 nan 0.000 0.466 39 L N 4.782 125.838 121.223 -0.278 0.000 2.141 39 L HA 0.094 4.436 4.340 0.003 0.000 0.209 39 L C 1.402 178.058 176.870 -0.356 0.000 1.094 39 L CA 1.713 56.178 54.840 -0.625 0.000 0.763 39 L CB -0.464 41.322 42.059 -0.455 0.000 0.908 39 L HN 0.758 nan 8.230 nan 0.000 0.437 40 N N 0.328 118.919 118.700 -0.182 0.000 2.459 40 N HA -0.022 4.720 4.740 0.003 0.000 0.181 40 N C 1.858 177.305 175.510 -0.106 0.000 1.046 40 N CA 0.723 53.704 53.050 -0.114 0.000 0.904 40 N CB -0.092 38.358 38.487 -0.061 0.000 0.964 40 N HN 0.536 nan 8.380 nan 0.000 0.444 41 A N 1.269 124.015 122.820 -0.122 0.000 1.854 41 A HA 0.103 4.425 4.320 0.003 0.000 0.214 41 A C 2.348 179.876 177.584 -0.094 0.000 1.192 41 A CA 1.415 53.405 52.037 -0.078 0.000 0.611 41 A CB -0.912 18.066 19.000 -0.037 0.000 0.832 41 A HN 0.286 nan 8.150 nan 0.000 0.442 42 A N -0.073 122.640 122.820 -0.178 0.000 1.858 42 A HA -0.184 4.138 4.320 0.003 0.000 0.216 42 A C 2.108 179.627 177.584 -0.109 0.000 1.190 42 A CA 1.897 53.843 52.037 -0.151 0.000 0.617 42 A CB -0.571 18.212 19.000 -0.361 0.000 0.827 42 A HN 0.504 nan 8.150 nan 0.000 0.443 43 K N 0.161 120.472 120.400 -0.148 0.000 2.089 43 K HA -0.206 4.116 4.320 0.003 0.000 0.210 43 K C 2.445 179.016 176.600 -0.048 0.000 1.048 43 K CA 1.981 58.217 56.287 -0.086 0.000 0.926 43 K CB -0.287 32.160 32.500 -0.089 0.000 0.714 43 K HN 0.718 nan 8.250 nan 0.000 0.448 44 S N 0.750 116.422 115.700 -0.046 0.000 2.395 44 S HA -0.060 4.412 4.470 0.003 0.000 0.225 44 S C 1.748 176.339 174.600 -0.016 0.000 1.027 44 S CA 0.563 58.747 58.200 -0.028 0.000 0.965 44 S CB -0.038 63.147 63.200 -0.026 0.000 0.812 44 S HN 0.163 nan 8.310 nan 0.000 0.482 45 E N 1.256 121.448 120.200 -0.013 0.000 2.153 45 E HA -0.036 4.316 4.350 0.003 0.000 0.194 45 E C 1.945 178.554 176.600 0.015 0.000 0.988 45 E CA 0.736 57.139 56.400 0.006 0.000 0.811 45 E CB -0.472 29.238 29.700 0.018 0.000 0.746 45 E HN 0.549 nan 8.360 nan 0.000 0.466 46 L N 1.320 122.548 121.223 0.008 0.000 2.109 46 L HA -0.086 4.256 4.340 0.003 0.000 0.207 46 L C 1.467 178.336 176.870 -0.002 0.000 1.086 46 L CA 1.718 56.563 54.840 0.009 0.000 0.760 46 L CB -0.195 41.870 42.059 0.010 0.000 0.910 46 L HN -0.147 nan 8.230 nan 0.000 0.437 47 D N 0.011 120.407 120.400 -0.007 0.000 2.219 47 D HA -0.138 4.504 4.640 0.003 0.000 0.205 47 D C 1.900 178.196 176.300 -0.007 0.000 0.970 47 D CA 1.127 55.122 54.000 -0.008 0.000 0.851 47 D CB 0.051 40.845 40.800 -0.010 0.000 0.943 47 D HN 0.518 nan 8.370 nan 0.000 0.488 48 K N 0.520 120.917 120.400 -0.004 0.000 2.305 48 K HA 0.192 4.514 4.320 0.003 0.000 0.199 48 K C 2.010 178.609 176.600 -0.002 0.000 1.047 48 K CA 0.517 56.802 56.287 -0.003 0.000 0.976 48 K CB 0.346 32.845 32.500 -0.001 0.000 0.765 48 K HN -0.040 nan 8.250 nan 0.000 0.474 49 A N 1.927 124.745 122.820 -0.003 0.000 1.854 49 A HA -0.089 4.233 4.320 0.003 0.000 0.214 49 A C 1.985 179.556 177.584 -0.022 0.000 1.192 49 A CA 1.098 53.129 52.037 -0.012 0.000 0.611 49 A CB -0.230 18.754 19.000 -0.027 0.000 0.832 49 A HN 0.080 nan 8.150 nan 0.000 0.442 50 I N -0.472 120.085 120.570 -0.022 0.000 3.059 50 I HA 0.093 4.266 4.170 0.003 0.000 0.270 50 I C 1.636 177.745 176.117 -0.014 0.000 1.238 50 I CA 0.826 62.113 61.300 -0.021 0.000 1.478 50 I CB -1.551 36.437 38.000 -0.019 0.000 1.097 50 I HN 0.525 nan 8.210 nan 0.000 0.455 51 G N 3.166 111.959 108.800 -0.011 0.000 2.333 51 G HA2 -0.279 3.683 3.960 0.003 0.000 0.296 51 G HA3 -0.279 3.683 3.960 0.003 0.000 0.296 51 G C 0.360 175.255 174.900 -0.008 0.000 1.059 51 G CA 0.741 45.835 45.100 -0.009 0.000 1.050 51 G HN 0.647 nan 8.290 nan 0.000 0.508 52 R N -1.206 119.289 120.500 -0.008 0.000 2.752 52 R HA 0.383 4.725 4.340 0.003 0.000 0.277 52 R C -1.481 174.816 176.300 -0.006 0.000 1.024 52 R CA -0.610 55.486 56.100 -0.007 0.000 0.866 52 R CB 0.223 30.519 30.300 -0.007 0.000 1.278 52 R HN 0.204 nan 8.270 nan 0.000 0.473 53 N N 1.254 119.951 118.700 -0.005 0.000 2.678 53 N HA 0.175 4.917 4.740 0.003 0.000 0.231 53 N C -0.101 175.407 175.510 -0.003 0.000 1.038 53 N CA -0.653 52.394 53.050 -0.005 0.000 0.932 53 N CB 0.724 39.207 38.487 -0.006 0.000 1.176 53 N HN 0.590 nan 8.380 nan 0.000 0.511 54 C N 1.948 121.246 119.300 -0.003 0.000 2.468 54 C HA 0.066 4.528 4.460 0.003 0.000 0.277 54 C C 1.316 176.308 174.990 0.003 0.000 1.400 54 C CA -0.298 58.721 59.018 0.002 0.000 1.770 54 C CB -1.775 25.967 27.740 0.005 0.000 1.905 54 C HN 0.930 nan 8.230 nan 0.000 0.519 55 N N 0.107 118.805 118.700 -0.002 0.000 2.725 55 N HA -0.129 4.613 4.740 0.003 0.000 0.251 55 N C 0.767 176.279 175.510 0.004 0.000 1.031 55 N CA 1.333 54.382 53.050 -0.002 0.000 0.720 55 N CB -1.226 37.261 38.487 -0.000 0.000 0.930 55 N HN 0.908 nan 8.380 nan 0.000 0.543 56 G N -2.711 106.091 108.800 0.003 0.000 2.168 56 G HA2 -0.256 3.706 3.960 0.003 0.000 0.263 56 G HA3 -0.256 3.706 3.960 0.003 0.000 0.263 56 G C 0.063 174.986 174.900 0.039 0.000 0.977 56 G CA 0.555 45.664 45.100 0.015 0.000 0.659 56 G HN 0.877 nan 8.290 nan 0.000 0.533 57 V N 0.847 120.781 119.914 0.034 0.000 2.914 57 V HA 0.895 5.017 4.120 0.003 0.000 0.314 57 V C 0.422 176.538 176.094 0.038 0.000 1.084 57 V CA -0.314 62.012 62.300 0.043 0.000 0.963 57 V CB 2.008 33.851 31.823 0.033 0.000 1.025 57 V HN 0.872 nan 8.190 nan 0.000 0.432 58 I N -0.714 119.883 120.570 0.045 0.000 3.263 58 I HA 0.830 5.002 4.170 0.003 0.000 0.314 58 I C -0.097 176.040 176.117 0.034 0.000 1.269 58 I CA -0.727 60.594 61.300 0.036 0.000 0.942 58 I CB 2.271 40.297 38.000 0.042 0.000 1.305 58 I HN 0.664 nan 8.210 nan 0.000 0.474 59 T N -1.813 112.754 114.554 0.022 0.000 2.897 59 T HA 0.345 4.697 4.350 0.003 0.000 0.278 59 T C 0.718 175.432 174.700 0.024 0.000 0.981 59 T CA -0.435 61.675 62.100 0.016 0.000 0.973 59 T CB 1.710 70.577 68.868 -0.002 0.000 1.092 59 T HN 0.926 nan 8.240 nan 0.000 0.543 60 K N 0.146 120.555 120.400 0.016 0.000 2.097 60 K HA -0.160 4.162 4.320 0.003 0.000 0.206 60 K C 1.425 177.990 176.600 -0.058 0.000 1.049 60 K CA 1.711 58.011 56.287 0.021 0.000 0.933 60 K CB -0.304 32.205 32.500 0.014 0.000 0.717 60 K HN 0.632 nan 8.250 nan 0.000 0.442 61 D N 0.714 121.068 120.400 -0.077 0.000 2.144 61 D HA -0.131 4.511 4.640 0.003 0.000 0.200 61 D C 1.691 177.942 176.300 -0.081 0.000 0.978 61 D CA 1.081 55.012 54.000 -0.114 0.000 0.833 61 D CB 0.096 40.850 40.800 -0.077 0.000 0.961 61 D HN 0.420 nan 8.370 nan 0.000 0.470 62 E N 1.062 121.241 120.200 -0.037 0.000 2.072 62 E HA -0.116 4.236 4.350 0.003 0.000 0.191 62 E C 2.195 178.803 176.600 0.013 0.000 0.985 62 E CA 0.768 57.159 56.400 -0.014 0.000 0.801 62 E CB -0.026 29.671 29.700 -0.005 0.000 0.750 62 E HN 0.143 nan 8.360 nan 0.000 0.452 63 A N 1.537 124.390 122.820 0.055 0.000 1.933 63 A HA -0.267 4.056 4.320 0.003 0.000 0.218 63 A C 2.067 179.797 177.584 0.243 0.000 1.175 63 A CA 1.786 53.915 52.037 0.153 0.000 0.628 63 A CB -0.451 18.673 19.000 0.206 0.000 0.814 63 A HN 0.317 nan 8.150 nan 0.000 0.444 64 E N 0.264 120.497 120.200 0.056 0.000 2.072 64 E HA -0.231 4.122 4.350 0.003 0.000 0.190 64 E C 1.998 178.677 176.600 0.132 0.000 0.982 64 E CA 1.371 57.725 56.400 -0.078 0.000 0.803 64 E CB -0.208 29.045 29.700 -0.744 0.000 0.755 64 E HN 0.637 nan 8.360 nan 0.000 0.453 65 K N 0.886 121.304 120.400 0.029 0.000 2.020 65 K HA -0.207 4.115 4.320 0.003 0.000 0.212 65 K C 2.180 178.829 176.600 0.081 0.000 1.050 65 K CA 2.027 58.337 56.287 0.039 0.000 0.929 65 K CB -0.417 32.079 32.500 -0.005 0.000 0.714 65 K HN 0.215 nan 8.250 nan 0.000 0.443 66 L N -0.068 121.192 121.223 0.062 0.000 2.012 66 L HA -0.154 4.188 4.340 0.003 0.000 0.210 66 L C 2.586 179.565 176.870 0.181 0.000 1.073 66 L CA 1.435 56.268 54.840 -0.012 0.000 0.748 66 L CB -0.675 41.246 42.059 -0.229 0.000 0.891 66 L HN 0.233 nan 8.230 nan 0.000 0.431 67 F N 1.656 121.707 119.950 0.168 0.000 2.085 67 F HA -0.322 4.208 4.527 0.004 0.000 0.299 67 F C 2.073 178.024 175.800 0.251 0.000 1.096 67 F CA 2.174 60.348 58.000 0.289 0.000 1.227 67 F CB -0.634 38.578 39.000 0.352 0.000 0.983 67 F HN 0.148 nan 8.300 nan 0.000 0.482 68 N N -0.711 118.063 118.700 0.124 0.000 2.520 68 N HA -0.141 4.602 4.740 0.003 0.000 0.185 68 N C 1.605 177.102 175.510 -0.022 0.000 1.068 68 N CA 0.683 53.734 53.050 0.002 0.000 0.911 68 N CB -0.096 38.446 38.487 0.093 0.000 0.961 68 N HN 0.553 nan 8.380 nan 0.000 0.446 69 Q N 0.198 120.008 119.800 0.018 0.000 2.123 69 Q HA -0.050 4.292 4.340 0.003 0.000 0.196 69 Q C 0.960 176.965 176.000 0.009 0.000 0.958 69 Q CA 0.736 56.558 55.803 0.031 0.000 0.841 69 Q CB 0.260 29.043 28.738 0.074 0.000 0.915 69 Q HN 0.374 nan 8.270 nan 0.000 0.455 70 D N 0.262 120.673 120.400 0.019 0.000 2.178 70 D HA -0.124 4.518 4.640 0.003 0.000 0.201 70 D C 1.971 178.218 176.300 -0.089 0.000 0.980 70 D CA 0.954 54.925 54.000 -0.049 0.000 0.842 70 D CB 0.076 40.898 40.800 0.037 0.000 0.948 70 D HN 0.064 nan 8.370 nan 0.000 0.472 71 V N 1.177 121.039 119.914 -0.087 0.000 2.307 71 V HA -0.231 3.891 4.120 0.003 0.000 0.245 71 V C 2.227 178.325 176.094 0.007 0.000 1.045 71 V CA 1.859 64.162 62.300 0.005 0.000 1.024 71 V CB -0.551 31.212 31.823 -0.100 0.000 0.651 71 V HN 0.076 nan 8.190 nan 0.000 0.449 72 D N 0.463 120.854 120.400 -0.014 0.000 2.123 72 D HA -0.185 4.457 4.640 0.003 0.000 0.196 72 D C 2.092 178.372 176.300 -0.033 0.000 0.992 72 D CA 1.700 55.695 54.000 -0.009 0.000 0.833 72 D CB -0.188 40.609 40.800 -0.005 0.000 0.954 72 D HN 0.363 nan 8.370 nan 0.000 0.455 73 A N 0.770 123.560 122.820 -0.049 0.000 1.859 73 A HA -0.078 4.244 4.320 0.003 0.000 0.217 73 A C 2.483 180.010 177.584 -0.095 0.000 1.198 73 A CA 2.983 54.975 52.037 -0.075 0.000 0.629 73 A CB -1.484 17.457 19.000 -0.098 0.000 0.830 73 A HN 0.363 nan 8.150 nan 0.000 0.446 74 A N -0.669 122.087 122.820 -0.107 0.000 1.873 74 A HA -0.113 4.209 4.320 0.003 0.000 0.218 74 A C 2.251 179.785 177.584 -0.083 0.000 1.193 74 A CA 2.316 54.295 52.037 -0.097 0.000 0.629 74 A CB -1.323 17.662 19.000 -0.025 0.000 0.826 74 A HN 0.601 nan 8.150 nan 0.000 0.447 75 V N 0.273 120.150 119.914 -0.061 0.000 2.324 75 V HA -0.348 3.774 4.120 0.003 0.000 0.250 75 V C 2.664 178.627 176.094 -0.219 0.000 1.060 75 V CA 2.614 64.814 62.300 -0.168 0.000 1.042 75 V CB -0.981 30.798 31.823 -0.073 0.000 0.650 75 V HN 0.731 nan 8.190 nan 0.000 0.450 76 R N 0.557 120.981 120.500 -0.127 0.000 2.096 76 R HA -0.162 4.180 4.340 0.003 0.000 0.240 76 R C 2.328 178.560 176.300 -0.114 0.000 1.139 76 R CA 2.077 58.113 56.100 -0.106 0.000 0.952 76 R CB -0.858 29.399 30.300 -0.072 0.000 0.854 76 R HN 0.516 nan 8.270 nan 0.000 0.436 77 G N 0.556 109.288 108.800 -0.113 0.000 2.408 77 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 77 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 77 G C 1.459 176.297 174.900 -0.103 0.000 1.150 77 G CA 0.876 45.918 45.100 -0.097 0.000 0.776 77 G HN 0.296 nan 8.290 nan 0.000 0.542 78 I N 0.539 121.019 120.570 -0.151 0.000 2.113 78 I HA -0.126 4.046 4.170 0.003 0.000 0.238 78 I C 2.604 178.622 176.117 -0.164 0.000 1.070 78 I CA 0.799 61.998 61.300 -0.168 0.000 1.332 78 I CB -0.289 37.535 38.000 -0.294 0.000 1.044 78 I HN 0.082 nan 8.210 nan 0.000 0.402 79 L N 0.964 122.047 121.223 -0.233 0.000 2.351 79 L HA -0.192 4.150 4.340 0.003 0.000 0.220 79 L C 2.246 179.068 176.870 -0.081 0.000 1.127 79 L CA 1.058 55.804 54.840 -0.157 0.000 0.786 79 L CB -0.717 41.246 42.059 -0.160 0.000 0.914 79 L HN 0.465 nan 8.230 nan 0.000 0.443 80 R N -0.743 119.712 120.500 -0.076 0.000 2.509 80 R HA 0.126 4.468 4.340 0.003 0.000 0.300 80 R C 0.042 176.320 176.300 -0.037 0.000 0.985 80 R CA -0.135 55.936 56.100 -0.047 0.000 1.092 80 R CB -0.178 30.095 30.300 -0.044 0.000 1.237 80 R HN 0.136 nan 8.270 nan 0.000 0.546 81 N N 0.850 119.526 118.700 -0.040 0.000 2.421 81 N HA 0.233 4.975 4.740 0.003 0.000 0.285 81 N C 0.441 175.946 175.510 -0.008 0.000 1.027 81 N CA 0.215 53.251 53.050 -0.023 0.000 0.918 81 N CB 2.055 40.528 38.487 -0.024 0.000 1.152 81 N HN 0.159 nan 8.380 nan 0.000 0.485 82 A N 4.091 126.910 122.820 -0.002 0.000 1.933 82 A HA -0.143 4.179 4.320 0.003 0.000 0.218 82 A C 1.799 179.391 177.584 0.013 0.000 1.175 82 A CA 1.515 53.555 52.037 0.005 0.000 0.628 82 A CB -0.022 18.980 19.000 0.003 0.000 0.814 82 A HN 0.657 nan 8.150 nan 0.000 0.444 83 K N -0.100 120.310 120.400 0.017 0.000 2.029 83 K HA 0.186 4.508 4.320 0.003 0.000 0.205 83 K C 1.778 178.399 176.600 0.035 0.000 1.042 83 K CA 1.202 57.505 56.287 0.026 0.000 0.949 83 K CB -0.612 31.908 32.500 0.033 0.000 0.740 83 K HN 0.471 nan 8.250 nan 0.000 0.442 84 L N 1.236 122.480 121.223 0.035 0.000 2.141 84 L HA -0.036 4.306 4.340 0.003 0.000 0.209 84 L C 2.294 179.206 176.870 0.071 0.000 1.094 84 L CA 1.224 56.097 54.840 0.054 0.000 0.763 84 L CB -0.785 41.300 42.059 0.044 0.000 0.908 84 L HN 0.144 nan 8.230 nan 0.000 0.437 85 K N 1.261 121.684 120.400 0.038 0.000 2.034 85 K HA -0.168 4.154 4.320 0.003 0.000 0.214 85 K C -0.535 176.122 176.600 0.094 0.000 1.051 85 K CA 1.886 58.199 56.287 0.043 0.000 0.931 85 K CB -1.405 31.093 32.500 -0.003 0.000 0.715 85 K HN 0.167 nan 8.250 nan 0.000 0.446 86 P HA -0.167 nan 4.420 nan 0.000 0.211 86 P C 1.618 178.973 177.300 0.091 0.000 1.179 86 P CA 1.791 64.933 63.100 0.069 0.000 0.910 86 P CB -0.216 31.509 31.700 0.041 0.000 0.785 87 V N -1.267 118.697 119.914 0.084 0.000 2.277 87 V HA -0.339 3.783 4.120 0.003 0.000 0.255 87 V C 2.381 178.555 176.094 0.132 0.000 1.074 87 V CA 2.274 64.625 62.300 0.085 0.000 1.058 87 V CB -1.986 29.882 31.823 0.075 0.000 0.656 87 V HN 0.019 nan 8.190 nan 0.000 0.449 88 Y N 1.827 122.154 120.300 0.045 0.000 2.053 88 Y HA -0.311 4.241 4.550 0.003 0.000 0.277 88 Y C 2.390 178.324 175.900 0.058 0.000 1.159 88 Y CA 2.361 60.496 58.100 0.059 0.000 1.125 88 Y CB -0.539 37.951 38.460 0.051 0.000 0.969 88 Y HN 0.317 nan 8.280 nan 0.000 0.492 89 D N -0.698 119.835 120.400 0.221 0.000 2.190 89 D HA -0.207 4.435 4.640 0.003 0.000 0.200 89 D C 2.422 178.753 176.300 0.052 0.000 0.992 89 D CA 1.753 55.826 54.000 0.122 0.000 0.854 89 D CB -0.408 40.460 40.800 0.113 0.000 0.936 89 D HN 0.500 nan 8.370 nan 0.000 0.462 90 S N 0.129 115.864 115.700 0.058 0.000 2.368 90 S HA -0.085 4.387 4.470 0.003 0.000 0.224 90 S C 1.110 175.746 174.600 0.060 0.000 1.029 90 S CA 0.245 58.476 58.200 0.052 0.000 0.988 90 S CB -0.749 62.480 63.200 0.048 0.000 0.838 90 S HN 0.187 nan 8.310 nan 0.000 0.462 91 L N 3.397 124.645 121.223 0.040 0.000 2.485 91 L HA 0.194 4.536 4.340 0.003 0.000 0.275 91 L C -0.210 176.636 176.870 -0.040 0.000 1.207 91 L CA -0.284 54.576 54.840 0.033 0.000 0.855 91 L CB -0.304 41.764 42.059 0.017 0.000 1.114 91 L HN 0.403 nan 8.230 nan 0.000 0.485 92 D N 1.549 121.942 120.400 -0.012 0.000 2.317 92 D HA 0.376 5.018 4.640 0.003 0.000 0.252 92 D C 1.008 177.254 176.300 -0.090 0.000 1.174 92 D CA -0.010 53.968 54.000 -0.036 0.000 0.866 92 D CB 1.494 42.284 40.800 -0.016 0.000 1.127 92 D HN 0.615 nan 8.370 nan 0.000 0.467 93 A N 2.873 125.642 122.820 -0.084 0.000 1.827 93 A HA -0.380 3.942 4.320 0.003 0.000 0.262 93 A C 2.166 179.692 177.584 -0.097 0.000 2.408 93 A CA 2.953 54.944 52.037 -0.077 0.000 0.827 93 A CB -1.583 17.407 19.000 -0.016 0.000 0.840 93 A HN 0.614 nan 8.150 nan 0.000 0.513 94 V N -0.712 119.127 119.914 -0.125 0.000 2.278 94 V HA -0.334 3.788 4.120 0.003 0.000 0.251 94 V C 2.540 178.416 176.094 -0.362 0.000 1.062 94 V CA 2.684 64.814 62.300 -0.283 0.000 1.038 94 V CB -0.857 30.714 31.823 -0.420 0.000 0.646 94 V HN 0.591 nan 8.190 nan 0.000 0.447 95 R N -0.801 119.547 120.500 -0.254 0.000 2.285 95 R HA -0.012 4.330 4.340 0.003 0.000 0.213 95 R C 2.489 178.765 176.300 -0.040 0.000 1.068 95 R CA 0.576 56.587 56.100 -0.149 0.000 1.004 95 R CB -0.206 30.082 30.300 -0.021 0.000 0.873 95 R HN 0.485 nan 8.270 nan 0.000 0.467 96 R N -0.542 119.887 120.500 -0.118 0.000 2.075 96 R HA -0.102 4.240 4.340 0.003 0.000 0.232 96 R C 2.173 178.468 176.300 -0.007 0.000 1.126 96 R CA 1.444 57.462 56.100 -0.137 0.000 0.963 96 R CB -0.417 29.726 30.300 -0.263 0.000 0.858 96 R HN 0.285 nan 8.270 nan 0.000 0.435 97 C N 0.236 119.505 119.300 -0.052 0.000 2.425 97 C HA -0.074 4.388 4.460 0.003 0.000 0.277 97 C C 2.888 177.811 174.990 -0.112 0.000 1.280 97 C CA 0.640 59.651 59.018 -0.012 0.000 1.744 97 C CB -1.025 26.747 27.740 0.054 0.000 1.989 97 C HN 0.568 nan 8.230 nan 0.000 0.491 98 A N 0.480 123.119 122.820 -0.302 0.000 1.841 98 A HA -0.200 4.122 4.320 0.003 0.000 0.216 98 A C 2.044 179.420 177.584 -0.345 0.000 1.199 98 A CA 1.971 53.677 52.037 -0.552 0.000 0.621 98 A CB -1.006 17.212 19.000 -1.304 0.000 0.835 98 A HN 0.457 nan 8.150 nan 0.000 0.445 99 L N -0.091 121.084 121.223 -0.080 0.000 2.051 99 L HA -0.201 4.142 4.340 0.003 0.000 0.214 99 L C 2.329 179.283 176.870 0.140 0.000 1.076 99 L CA 1.867 56.840 54.840 0.220 0.000 0.758 99 L CB -0.325 41.951 42.059 0.361 0.000 0.890 99 L HN 0.491 nan 8.230 nan 0.000 0.433 100 I N -0.575 120.088 120.570 0.154 0.000 2.286 100 I HA -0.320 3.852 4.170 0.003 0.000 0.248 100 I C 2.345 178.594 176.117 0.221 0.000 1.115 100 I CA 1.397 62.831 61.300 0.223 0.000 1.392 100 I CB -0.563 37.577 38.000 0.234 0.000 1.065 100 I HN 0.500 nan 8.210 nan 0.000 0.418 101 N N 1.426 120.165 118.700 0.065 0.000 2.094 101 N HA -0.251 4.491 4.740 0.003 0.000 0.191 101 N C 1.920 177.508 175.510 0.130 0.000 1.023 101 N CA 1.896 54.965 53.050 0.030 0.000 0.857 101 N CB -0.141 38.340 38.487 -0.011 0.000 1.013 101 N HN 0.294 nan 8.380 nan 0.000 0.426 102 M N 0.180 119.821 119.600 0.069 0.000 2.077 102 M HA -0.132 4.350 4.480 0.003 0.000 0.261 102 M C 2.164 178.456 176.300 -0.012 0.000 1.070 102 M CA 1.437 56.713 55.300 -0.039 0.000 1.125 102 M CB -0.053 32.426 32.600 -0.201 0.000 1.339 102 M HN 0.105 nan 8.290 nan 0.000 0.409 103 V N -2.331 117.612 119.914 0.048 0.000 2.568 103 V HA -0.243 3.879 4.120 0.003 0.000 0.253 103 V C 2.030 178.178 176.094 0.090 0.000 1.072 103 V CA 1.581 63.909 62.300 0.046 0.000 1.084 103 V CB -1.478 30.370 31.823 0.042 0.000 0.676 103 V HN 0.298 nan 8.190 nan 0.000 0.469 104 F N 1.839 121.794 119.950 0.009 0.000 2.113 104 F HA -0.093 4.435 4.527 0.003 0.000 0.297 104 F C 2.779 178.610 175.800 0.052 0.000 1.103 104 F CA 2.285 60.309 58.000 0.040 0.000 1.248 104 F CB -0.299 38.748 39.000 0.078 0.000 0.999 104 F HN 0.321 nan 8.300 nan 0.000 0.475 105 Q N 0.280 120.242 119.800 0.270 0.000 2.398 105 Q HA -0.070 4.272 4.340 0.003 0.000 0.204 105 Q C 1.350 177.427 176.000 0.128 0.000 0.932 105 Q CA 1.304 57.229 55.803 0.203 0.000 0.916 105 Q CB -0.119 28.759 28.738 0.235 0.000 1.024 105 Q HN 0.596 nan 8.270 nan 0.000 0.504 106 M N -2.620 117.016 119.600 0.061 0.000 2.241 106 M HA 0.506 4.988 4.480 0.003 0.000 0.374 106 M C 0.416 176.716 176.300 0.001 0.000 0.922 106 M CA 0.081 55.395 55.300 0.024 0.000 1.031 106 M CB 1.482 34.065 32.600 -0.028 0.000 1.864 106 M HN 0.067 nan 8.290 nan 0.000 0.636 107 G N 2.060 110.855 108.800 -0.008 0.000 2.901 107 G HA2 -0.262 3.700 3.960 0.003 0.000 0.654 107 G HA3 -0.262 3.700 3.960 0.003 0.000 0.654 107 G C -0.008 174.875 174.900 -0.028 0.000 1.550 107 G CA 0.400 45.484 45.100 -0.027 0.000 0.978 107 G HN 0.685 nan 8.290 nan 0.000 0.566 108 E N -0.493 119.688 120.200 -0.031 0.000 2.019 108 E HA -0.201 4.151 4.350 0.003 0.000 0.208 108 E C 2.808 179.409 176.600 0.001 0.000 1.030 108 E CA 2.958 59.345 56.400 -0.022 0.000 0.856 108 E CB -0.384 29.298 29.700 -0.031 0.000 0.781 108 E HN 0.679 nan 8.360 nan 0.000 0.471 109 T N -0.478 114.081 114.554 0.008 0.000 2.737 109 T HA -0.178 4.174 4.350 0.003 0.000 0.269 109 T C 1.648 176.382 174.700 0.057 0.000 1.040 109 T CA 1.209 63.325 62.100 0.027 0.000 1.142 109 T CB -0.697 68.183 68.868 0.020 0.000 0.861 109 T HN 0.447 nan 8.240 nan 0.000 0.456 110 G N 0.366 109.198 108.800 0.054 0.000 2.404 110 G HA2 -0.122 3.840 3.960 0.003 0.000 0.215 110 G HA3 -0.122 3.840 3.960 0.003 0.000 0.215 110 G C 1.672 176.669 174.900 0.163 0.000 1.174 110 G CA 0.501 45.659 45.100 0.096 0.000 0.780 110 G HN 0.432 nan 8.290 nan 0.000 0.537 111 V N 1.112 121.040 119.914 0.024 0.000 2.719 111 V HA 0.166 4.288 4.120 0.003 0.000 0.252 111 V C 2.892 179.076 176.094 0.150 0.000 1.065 111 V CA 1.457 63.684 62.300 -0.122 0.000 1.086 111 V CB 0.019 31.661 31.823 -0.300 0.000 0.700 111 V HN 0.414 nan 8.190 nan 0.000 0.467 112 A N -0.109 122.797 122.820 0.142 0.000 2.252 112 A HA 0.219 4.541 4.320 0.003 0.000 0.207 112 A C 2.003 179.696 177.584 0.181 0.000 1.194 112 A CA 0.850 52.977 52.037 0.150 0.000 0.809 112 A CB -0.573 18.471 19.000 0.073 0.000 0.814 112 A HN 0.519 nan 8.150 nan 0.000 0.482 113 G N -1.694 107.260 108.800 0.258 0.000 2.920 113 G HA2 0.100 4.062 3.960 0.003 0.000 0.208 113 G HA3 0.100 4.062 3.960 0.003 0.000 0.208 113 G C 0.770 175.615 174.900 -0.091 0.000 1.159 113 G CA 0.128 45.269 45.100 0.069 0.000 0.784 113 G HN 0.435 nan 8.290 nan 0.000 0.535 114 F N 1.476 121.416 119.950 -0.017 0.000 2.641 114 F HA 0.049 4.578 4.527 0.003 0.000 0.298 114 F C 2.463 178.253 175.800 -0.016 0.000 1.146 114 F CA 0.637 58.627 58.000 -0.018 0.000 1.464 114 F CB -0.732 38.244 39.000 -0.041 0.000 1.101 114 F HN 0.032 nan 8.300 nan 0.000 0.585 115 T N 0.300 114.895 114.554 0.069 0.000 2.187 115 T HA -0.463 3.889 4.350 0.003 0.000 0.159 115 T C 1.834 176.549 174.700 0.026 0.000 1.709 115 T CA 2.295 64.413 62.100 0.030 0.000 0.896 115 T CB -0.923 67.941 68.868 -0.005 0.000 0.777 115 T HN 0.252 nan 8.240 nan 0.000 0.451 116 N N 0.616 119.320 118.700 0.006 0.000 2.018 116 N HA -0.078 4.664 4.740 0.003 0.000 0.196 116 N C 2.211 177.729 175.510 0.013 0.000 1.043 116 N CA 1.889 54.940 53.050 0.001 0.000 0.856 116 N CB -0.681 37.800 38.487 -0.010 0.000 1.042 116 N HN 0.515 nan 8.380 nan 0.000 0.423 117 S N 0.824 116.553 115.700 0.048 0.000 2.368 117 S HA -0.013 4.459 4.470 0.003 0.000 0.225 117 S C 2.143 176.755 174.600 0.020 0.000 1.030 117 S CA 0.708 58.946 58.200 0.063 0.000 0.999 117 S CB -0.339 62.960 63.200 0.165 0.000 0.844 117 S HN 0.275 nan 8.310 nan 0.000 0.459 118 L N 1.266 122.517 121.223 0.047 0.000 2.079 118 L HA -0.147 4.195 4.340 0.003 0.000 0.210 118 L C 2.782 179.643 176.870 -0.016 0.000 1.081 118 L CA 1.247 56.091 54.840 0.006 0.000 0.752 118 L CB -0.612 41.476 42.059 0.047 0.000 0.896 118 L HN 0.249 nan 8.230 nan 0.000 0.433 119 R N 1.031 121.525 120.500 -0.009 0.000 2.096 119 R HA -0.194 4.148 4.340 0.003 0.000 0.229 119 R C 2.360 178.625 176.300 -0.058 0.000 1.134 119 R CA 2.224 58.307 56.100 -0.027 0.000 0.917 119 R CB -0.431 29.855 30.300 -0.022 0.000 0.832 119 R HN 0.290 nan 8.270 nan 0.000 0.430 120 M N 0.992 120.556 119.600 -0.060 0.000 2.143 120 M HA -0.243 4.239 4.480 0.003 0.000 0.258 120 M C 2.472 178.684 176.300 -0.147 0.000 1.071 120 M CA 1.601 56.841 55.300 -0.101 0.000 1.088 120 M CB -0.535 32.026 32.600 -0.065 0.000 1.360 120 M HN 0.241 nan 8.290 nan 0.000 0.404 121 L N 0.279 121.448 121.223 -0.089 0.000 1.978 121 L HA -0.308 4.034 4.340 0.003 0.000 0.218 121 L C 2.712 179.535 176.870 -0.079 0.000 1.075 121 L CA 1.936 56.738 54.840 -0.062 0.000 0.767 121 L CB -0.702 41.273 42.059 -0.141 0.000 0.890 121 L HN 0.483 nan 8.230 nan 0.000 0.434 122 Q N -1.038 118.718 119.800 -0.073 0.000 2.167 122 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 122 Q C 2.048 177.969 176.000 -0.131 0.000 0.970 122 Q CA 1.031 56.797 55.803 -0.061 0.000 0.855 122 Q CB -0.036 28.681 28.738 -0.036 0.000 0.911 122 Q HN 0.584 nan 8.270 nan 0.000 0.438 123 Q N 0.883 120.570 119.800 -0.189 0.000 2.435 123 Q HA -0.073 4.269 4.340 0.003 0.000 0.207 123 Q C 0.315 176.066 176.000 -0.417 0.000 0.956 123 Q CA 0.653 56.318 55.803 -0.229 0.000 0.917 123 Q CB 0.123 28.748 28.738 -0.189 0.000 0.997 123 Q HN 0.354 nan 8.270 nan 0.000 0.497 124 K N 0.505 120.507 120.400 -0.663 0.000 3.167 124 K HA -0.181 4.141 4.320 0.003 0.000 0.272 124 K C -0.890 174.796 176.600 -1.524 0.000 1.137 124 K CA 0.696 56.052 56.287 -1.552 0.000 0.800 124 K CB -1.743 30.040 32.500 -1.195 0.000 1.253 124 K HN 0.206 nan 8.250 nan 0.000 0.497 125 R N 0.648 120.644 120.500 -0.839 0.000 4.141 125 R HA 0.102 4.444 4.340 0.003 0.000 0.281 125 R C 0.852 177.031 176.300 -0.202 0.000 1.608 125 R CA 0.158 55.990 56.100 -0.447 0.000 1.426 125 R CB -0.385 29.772 30.300 -0.239 0.000 1.432 125 R HN 0.384 nan 8.270 nan 0.000 0.708 126 W N 0.977 122.269 121.300 -0.014 0.000 2.287 126 W HA -0.366 4.297 4.660 0.004 0.000 0.341 126 W C 1.721 178.249 176.519 0.016 0.000 1.361 126 W CA 0.797 58.144 57.345 0.003 0.000 1.241 126 W CB -0.427 29.046 29.460 0.022 0.000 1.120 126 W HN 0.315 nan 8.180 nan 0.000 0.468 127 D N 0.164 120.718 120.400 0.257 0.000 2.116 127 D HA -0.200 4.442 4.640 0.003 0.000 0.193 127 D C 1.767 178.125 176.300 0.098 0.000 0.998 127 D CA 2.231 56.321 54.000 0.150 0.000 0.836 127 D CB -0.483 40.377 40.800 0.100 0.000 0.951 127 D HN 0.457 nan 8.370 nan 0.000 0.449 128 E N 1.085 121.318 120.200 0.056 0.000 2.110 128 E HA -0.128 4.225 4.350 0.003 0.000 0.193 128 E C 2.145 178.774 176.600 0.048 0.000 0.988 128 E CA 0.953 57.372 56.400 0.030 0.000 0.804 128 E CB -0.085 29.613 29.700 -0.004 0.000 0.745 128 E HN 0.207 nan 8.360 nan 0.000 0.458 129 A N 1.794 124.657 122.820 0.072 0.000 1.877 129 A HA -0.086 4.236 4.320 0.003 0.000 0.216 129 A C 2.484 180.144 177.584 0.127 0.000 1.186 129 A CA 1.641 53.730 52.037 0.086 0.000 0.620 129 A CB -0.876 18.175 19.000 0.085 0.000 0.822 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.666 122.248 122.820 0.156 0.000 1.892 130 A HA -0.129 4.193 4.320 0.003 0.000 0.218 130 A C 2.280 179.923 177.584 0.098 0.000 1.188 130 A CA 1.996 54.135 52.037 0.170 0.000 0.631 130 A CB -1.231 17.864 19.000 0.158 0.000 0.822 130 A HN 0.557 nan 8.150 nan 0.000 0.447 131 V N 0.409 120.358 119.914 0.059 0.000 2.380 131 V HA -0.285 3.837 4.120 0.003 0.000 0.251 131 V C 2.376 178.477 176.094 0.011 0.000 1.063 131 V CA 2.602 64.907 62.300 0.009 0.000 1.055 131 V CB -0.889 30.944 31.823 0.017 0.000 0.657 131 V HN 0.694 nan 8.190 nan 0.000 0.455 132 N N -0.311 118.423 118.700 0.056 0.000 2.135 132 N HA -0.057 4.685 4.740 0.003 0.000 0.186 132 N C 1.587 177.180 175.510 0.139 0.000 1.027 132 N CA 1.467 54.560 53.050 0.073 0.000 0.849 132 N CB -0.291 38.243 38.487 0.079 0.000 1.002 132 N HN 0.438 nan 8.380 nan 0.000 0.425 133 L N -0.291 121.069 121.223 0.228 0.000 2.141 133 L HA 0.000 4.342 4.340 0.003 0.000 0.209 133 L C 1.904 179.009 176.870 0.392 0.000 1.094 133 L CA 1.071 56.177 54.840 0.443 0.000 0.763 133 L CB -0.407 41.978 42.059 0.543 0.000 0.908 133 L HN 0.113 nan 8.230 nan 0.000 0.437 134 A N -0.806 122.026 122.820 0.020 0.000 2.235 134 A HA -0.041 4.281 4.320 0.003 0.000 0.208 134 A C 2.217 179.516 177.584 -0.475 0.000 1.172 134 A CA 0.704 52.365 52.037 -0.626 0.000 0.786 134 A CB -0.229 18.121 19.000 -1.083 0.000 0.804 134 A HN 0.297 nan 8.150 nan 0.000 0.479 135 K N 0.498 120.854 120.400 -0.074 0.000 2.168 135 K HA 0.035 4.357 4.320 0.003 0.000 0.201 135 K C 1.121 177.784 176.600 0.106 0.000 1.049 135 K CA 0.656 56.934 56.287 -0.016 0.000 0.974 135 K CB -0.014 32.480 32.500 -0.009 0.000 0.792 135 K HN 0.587 nan 8.250 nan 0.000 0.463 136 S N 1.089 116.922 115.700 0.222 0.000 2.594 136 S HA -0.148 4.324 4.470 0.003 0.000 0.259 136 S C 1.000 175.787 174.600 0.311 0.000 1.399 136 S CA 0.191 58.569 58.200 0.296 0.000 0.985 136 S CB 0.447 63.993 63.200 0.578 0.000 0.870 136 S HN 0.258 nan 8.310 nan 0.000 0.542 137 R N -0.487 120.188 120.500 0.292 0.000 2.080 137 R HA -0.018 4.324 4.340 0.003 0.000 0.222 137 R C 2.273 178.749 176.300 0.293 0.000 1.107 137 R CA 1.109 57.352 56.100 0.239 0.000 0.980 137 R CB -0.467 29.944 30.300 0.186 0.000 0.879 137 R HN 0.887 nan 8.270 nan 0.000 0.439 138 W N 0.621 122.044 121.300 0.204 0.000 2.292 138 W HA -0.332 4.330 4.660 0.003 0.000 0.304 138 W C 1.597 178.210 176.519 0.157 0.000 1.228 138 W CA 1.829 59.288 57.345 0.189 0.000 1.241 138 W CB -0.621 28.993 29.460 0.257 0.000 1.142 138 W HN 0.193 nan 8.180 nan 0.000 0.520 139 Y N 0.898 121.145 120.300 -0.089 0.000 2.314 139 Y HA -0.065 4.488 4.550 0.004 0.000 0.293 139 Y C 2.057 177.819 175.900 -0.230 0.000 1.129 139 Y CA 2.497 60.375 58.100 -0.370 0.000 1.201 139 Y CB -0.730 37.651 38.460 -0.133 0.000 0.999 139 Y HN 0.105 nan 8.280 nan 0.000 0.541 140 N N -1.278 117.430 118.700 0.014 0.000 2.356 140 N HA -0.044 4.698 4.740 0.003 0.000 0.178 140 N C 1.528 177.003 175.510 -0.059 0.000 1.075 140 N CA 0.077 53.129 53.050 0.002 0.000 0.889 140 N CB 0.191 38.735 38.487 0.094 0.000 0.999 140 N HN 0.437 nan 8.380 nan 0.000 0.464 141 Q N -0.107 119.664 119.800 -0.048 0.000 2.046 141 Q HA -0.044 4.298 4.340 0.003 0.000 0.200 141 Q C 0.114 176.065 176.000 -0.081 0.000 0.975 141 Q CA 1.147 56.942 55.803 -0.014 0.000 0.836 141 Q CB 0.267 29.054 28.738 0.082 0.000 0.896 141 Q HN 0.250 nan 8.270 nan 0.000 0.428 142 T N -3.086 111.347 114.554 -0.202 0.000 3.160 142 T HA 0.268 4.620 4.350 0.003 0.000 0.346 142 T C -2.713 171.701 174.700 -0.477 0.000 1.027 142 T CA -1.562 60.389 62.100 -0.248 0.000 1.287 142 T CB 1.564 70.332 68.868 -0.166 0.000 0.997 142 T HN -0.151 nan 8.240 nan 0.000 0.518 143 P HA 0.019 nan 4.420 nan 0.000 0.214 143 P C 1.412 178.399 177.300 -0.522 0.000 1.167 143 P CA 0.925 63.605 63.100 -0.700 0.000 0.882 143 P CB 0.076 31.468 31.700 -0.512 0.000 0.777 144 N N -0.172 118.340 118.700 -0.314 0.000 2.069 144 N HA -0.246 4.497 4.740 0.003 0.000 0.196 144 N C 2.066 177.444 175.510 -0.221 0.000 1.024 144 N CA 1.190 54.105 53.050 -0.225 0.000 0.869 144 N CB -0.340 38.056 38.487 -0.151 0.000 1.035 144 N HN 0.101 nan 8.380 nan 0.000 0.434 145 R N 0.935 121.308 120.500 -0.210 0.000 2.075 145 R HA -0.038 4.304 4.340 0.003 0.000 0.232 145 R C 2.089 178.293 176.300 -0.160 0.000 1.126 145 R CA 1.347 57.370 56.100 -0.128 0.000 0.963 145 R CB -0.131 30.131 30.300 -0.064 0.000 0.858 145 R HN 0.190 nan 8.270 nan 0.000 0.435 146 A N 0.990 123.560 122.820 -0.416 0.000 1.968 146 A HA -0.101 4.221 4.320 0.003 0.000 0.217 146 A C 2.046 179.448 177.584 -0.303 0.000 1.169 146 A CA 1.147 52.795 52.037 -0.647 0.000 0.638 146 A CB -0.336 17.829 19.000 -1.392 0.000 0.812 146 A HN 0.355 nan 8.150 nan 0.000 0.446 147 K N -0.306 119.935 120.400 -0.264 0.000 2.057 147 K HA -0.092 4.230 4.320 0.003 0.000 0.206 147 K C 2.267 178.839 176.600 -0.048 0.000 1.050 147 K CA 1.070 57.323 56.287 -0.057 0.000 0.935 147 K CB -0.140 32.329 32.500 -0.052 0.000 0.715 147 K HN 0.416 nan 8.250 nan 0.000 0.439 148 R N 0.014 120.438 120.500 -0.128 0.000 2.066 148 R HA -0.071 4.271 4.340 0.003 0.000 0.232 148 R C 2.287 178.532 176.300 -0.091 0.000 1.131 148 R CA 1.211 57.194 56.100 -0.196 0.000 0.955 148 R CB -0.293 29.777 30.300 -0.383 0.000 0.851 148 R HN 0.044 nan 8.270 nan 0.000 0.432 149 V N 1.231 121.144 119.914 -0.001 0.000 2.427 149 V HA -0.212 3.910 4.120 0.003 0.000 0.248 149 V C 2.159 178.260 176.094 0.012 0.000 1.051 149 V CA 1.513 63.822 62.300 0.014 0.000 1.048 149 V CB -0.273 31.647 31.823 0.162 0.000 0.666 149 V HN 0.231 nan 8.190 nan 0.000 0.456 150 I N -0.117 120.550 120.570 0.162 0.000 2.090 150 I HA -0.243 3.929 4.170 0.003 0.000 0.236 150 I C 2.511 178.703 176.117 0.126 0.000 1.064 150 I CA 2.034 63.489 61.300 0.257 0.000 1.324 150 I CB -0.702 37.473 38.000 0.292 0.000 1.044 150 I HN 0.257 nan 8.210 nan 0.000 0.399 151 T N -0.087 114.494 114.554 0.046 0.000 2.836 151 T HA -0.228 4.124 4.350 0.003 0.000 0.268 151 T C 1.717 176.378 174.700 -0.064 0.000 1.080 151 T CA 1.935 64.027 62.100 -0.013 0.000 1.128 151 T CB -0.511 68.327 68.868 -0.050 0.000 0.839 151 T HN 0.423 nan 8.240 nan 0.000 0.507 152 T N 1.274 115.770 114.554 -0.098 0.000 2.781 152 T HA 0.091 4.443 4.350 0.003 0.000 0.252 152 T C 1.523 176.086 174.700 -0.229 0.000 1.039 152 T CA 0.446 62.426 62.100 -0.199 0.000 1.147 152 T CB -0.384 68.333 68.868 -0.253 0.000 0.865 152 T HN 0.197 nan 8.240 nan 0.000 0.423 153 F N 2.253 122.090 119.950 -0.187 0.000 2.115 153 F HA -0.091 4.438 4.527 0.004 0.000 0.300 153 F C 2.556 178.107 175.800 -0.415 0.000 1.092 153 F CA 0.850 58.693 58.000 -0.262 0.000 1.245 153 F CB -0.578 38.389 39.000 -0.056 0.000 0.995 153 F HN 0.007 nan 8.300 nan 0.000 0.481 154 R N -0.317 120.177 120.500 -0.011 0.000 2.082 154 R HA -0.172 4.170 4.340 0.003 0.000 0.234 154 R C 2.163 178.352 176.300 -0.186 0.000 1.136 154 R CA 2.411 58.487 56.100 -0.040 0.000 0.935 154 R CB -1.079 29.239 30.300 0.031 0.000 0.842 154 R HN 0.438 nan 8.270 nan 0.000 0.430 155 T N -4.298 110.146 114.554 -0.183 0.000 3.014 155 T HA 0.180 4.532 4.350 0.003 0.000 0.250 155 T C 1.084 175.637 174.700 -0.245 0.000 1.060 155 T CA 0.633 62.627 62.100 -0.177 0.000 1.040 155 T CB 0.766 69.571 68.868 -0.104 0.000 0.971 155 T HN 0.429 nan 8.240 nan 0.000 0.497 156 G N 1.992 110.596 108.800 -0.327 0.000 2.246 156 G HA2 -0.118 3.844 3.960 0.003 0.000 0.273 156 G HA3 -0.118 3.844 3.960 0.003 0.000 0.273 156 G C 0.100 174.830 174.900 -0.284 0.000 1.055 156 G CA 0.488 45.383 45.100 -0.341 0.000 0.851 156 G HN 1.463 nan 8.290 nan 0.000 0.500 157 T N -5.037 109.347 114.554 -0.283 0.000 2.932 157 T HA 0.500 4.852 4.350 0.003 0.000 0.318 157 T C 0.576 175.176 174.700 -0.167 0.000 1.265 157 T CA -0.392 61.579 62.100 -0.216 0.000 1.036 157 T CB 1.027 69.859 68.868 -0.060 0.000 1.209 157 T HN 0.267 nan 8.240 nan 0.000 0.484 158 W N 0.467 121.798 121.300 0.052 0.000 2.800 158 W HA 0.106 4.768 4.660 0.004 0.000 0.249 158 W C 1.553 178.180 176.519 0.181 0.000 1.294 158 W CA -0.143 57.291 57.345 0.148 0.000 1.402 158 W CB -0.115 29.381 29.460 0.060 0.000 1.126 158 W HN 0.781 nan 8.180 nan 0.000 0.652 159 D N 0.831 121.396 120.400 0.276 0.000 2.200 159 D HA -0.279 4.363 4.640 0.003 0.000 0.192 159 D C 2.199 178.549 176.300 0.083 0.000 1.008 159 D CA 2.119 56.205 54.000 0.143 0.000 0.872 159 D CB -0.563 40.271 40.800 0.057 0.000 0.923 159 D HN 0.135 nan 8.370 nan 0.000 0.447 160 A N -0.927 121.904 122.820 0.018 0.000 2.125 160 A HA -0.168 4.154 4.320 0.003 0.000 0.219 160 A C 1.383 178.757 177.584 -0.351 0.000 1.156 160 A CA 0.943 52.862 52.037 -0.196 0.000 0.671 160 A CB -0.640 18.154 19.000 -0.345 0.000 0.794 160 A HN 0.362 nan 8.150 nan 0.000 0.459 161 Y N -0.590 119.759 120.300 0.081 0.000 2.485 161 Y HA 0.162 4.714 4.550 0.003 0.000 0.260 161 Y C 1.910 177.832 175.900 0.037 0.000 1.173 161 Y CA 0.152 58.292 58.100 0.066 0.000 1.252 161 Y CB 0.472 39.002 38.460 0.118 0.000 1.123 161 Y HN 0.182 nan 8.280 nan 0.000 0.524 162 K N 0.134 120.613 120.400 0.132 0.000 2.284 162 K HA 0.105 4.427 4.320 0.003 0.000 0.198 162 K C -0.130 176.494 176.600 0.040 0.000 1.048 162 K CA 0.636 56.975 56.287 0.088 0.000 0.987 162 K CB 0.033 32.586 32.500 0.088 0.000 0.800 162 K HN 0.324 nan 8.250 nan 0.000 0.486 163 N N 1.185 119.895 118.700 0.017 0.000 2.813 163 N HA 0.240 4.982 4.740 0.003 0.000 0.282 163 N C -0.786 174.717 175.510 -0.011 0.000 1.748 163 N CA -0.178 52.873 53.050 0.002 0.000 0.860 163 N CB 0.887 39.372 38.487 -0.002 0.000 1.204 163 N HN -0.089 nan 8.380 nan 0.000 0.490 164 L N 0.000 121.218 121.223 -0.008 0.000 2.949 164 L HA 0.000 4.342 4.340 0.003 0.000 0.249 164 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 164 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502