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 3ldb_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScRSSQSLY YSGIKKNLLA WYQLKPGQSP DATA SEQUENCE KLLIYYASTL FTGVPDRFTG SGSGTDYTLT ITSVQAEDMG QYFcQQGISN DATA SEQUENCE PYTFGAGTKL EIKRADAKPT VSIFPPSSEQ LGTGSATLVc FVNNFYPKDI DATA SEQUENCE NVKWKVDGSE KRDGVLQSVT DQDSKDSTYS LSSTLSLTKA DYERHNLYTc DATA SEQUENCE EVTHKTSTAA IVKTLNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 1 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 2 I N 1.404 121.956 120.570 -0.030 0.000 2.472 2 I HA 0.395 4.568 4.170 0.004 0.000 0.290 2 I C -0.096 176.023 176.117 0.004 0.000 1.016 2 I CA -0.800 60.495 61.300 -0.008 0.000 1.348 2 I CB 1.239 39.234 38.000 -0.009 0.000 1.417 2 I HN 0.068 nan 8.210 nan 0.000 0.521 3 V N 6.875 126.800 119.914 0.018 0.000 2.357 3 V HA 0.341 4.464 4.120 0.004 0.000 0.284 3 V C 0.141 176.257 176.094 0.037 0.000 1.018 3 V CA -0.671 61.646 62.300 0.028 0.000 0.841 3 V CB 1.363 33.204 31.823 0.029 0.000 0.991 3 V HN 0.556 nan 8.190 nan 0.000 0.437 4 M N 3.662 123.285 119.600 0.040 0.000 2.144 4 M HA 0.427 4.910 4.480 0.004 0.000 0.356 4 M C -0.009 176.322 176.300 0.051 0.000 1.217 4 M CA 0.046 55.370 55.300 0.039 0.000 1.087 4 M CB 0.976 33.589 32.600 0.022 0.000 1.609 4 M HN 0.511 nan 8.290 nan 0.000 0.467 5 T N 3.718 118.305 114.554 0.055 0.000 2.786 5 T HA 0.459 4.811 4.350 0.004 0.000 0.283 5 T C -0.289 174.452 174.700 0.068 0.000 0.992 5 T CA -0.533 61.601 62.100 0.058 0.000 0.954 5 T CB 1.782 70.683 68.868 0.055 0.000 0.934 5 T HN 0.521 nan 8.240 nan 0.000 0.440 6 Q N 1.198 121.036 119.800 0.063 0.000 2.345 6 Q HA 0.434 4.777 4.340 0.004 0.000 0.268 6 Q C 0.745 176.794 176.000 0.081 0.000 1.054 6 Q CA -0.633 55.219 55.803 0.082 0.000 0.835 6 Q CB 1.789 30.556 28.738 0.048 0.000 1.339 6 Q HN 0.797 nan 8.270 nan 0.000 0.447 7 S N 1.749 117.517 115.700 0.114 0.000 2.335 7 S HA 0.091 4.564 4.470 0.004 0.000 0.217 7 S C -1.567 173.069 174.600 0.061 0.000 1.032 7 S CA 0.432 58.688 58.200 0.095 0.000 0.985 7 S CB -0.828 62.437 63.200 0.108 0.000 0.896 7 S HN 0.589 nan 8.310 nan 0.000 0.445 8 P HA 0.466 nan 4.420 nan 0.000 0.307 8 P C 0.141 177.463 177.300 0.036 0.000 1.412 8 P CA -0.411 62.712 63.100 0.038 0.000 0.985 8 P CB 2.044 33.763 31.700 0.031 0.000 1.098 9 S N 1.380 117.098 115.700 0.030 0.000 2.465 9 S HA -0.016 4.457 4.470 0.004 0.000 0.241 9 S C 0.661 175.279 174.600 0.030 0.000 1.000 9 S CA 0.804 59.018 58.200 0.023 0.000 0.964 9 S CB -0.832 62.383 63.200 0.026 0.000 0.763 9 S HN 0.735 nan 8.310 nan 0.000 0.512 10 S N -0.303 115.420 115.700 0.038 0.000 2.614 10 S HA 0.607 5.080 4.470 0.004 0.000 0.280 10 S C -1.490 173.137 174.600 0.044 0.000 1.111 10 S CA -0.879 57.350 58.200 0.049 0.000 0.847 10 S CB 0.930 64.163 63.200 0.055 0.000 1.079 10 S HN 1.136 nan 8.310 nan 0.000 0.452 11 L N -1.870 119.382 121.223 0.049 0.000 2.710 11 L HA 1.092 5.434 4.340 0.004 0.000 0.260 11 L C -0.804 176.095 176.870 0.047 0.000 0.993 11 L CA -0.974 53.888 54.840 0.037 0.000 0.877 11 L CB 1.079 43.148 42.059 0.016 0.000 1.461 11 L HN 1.388 nan 8.230 nan 0.000 0.413 12 A N 1.064 123.911 122.820 0.044 0.000 2.355 12 A HA 1.019 5.342 4.320 0.004 0.000 0.324 12 A C -0.499 177.105 177.584 0.033 0.000 1.117 12 A CA -0.115 51.956 52.037 0.057 0.000 0.785 12 A CB 1.752 20.801 19.000 0.081 0.000 1.254 12 A HN 2.070 nan 8.150 nan 0.000 0.453 13 V N -1.196 118.736 119.914 0.030 0.000 3.147 13 V HA 0.849 4.972 4.120 0.004 0.000 0.306 13 V C -0.319 175.776 176.094 0.002 0.000 1.209 13 V CA -0.650 61.652 62.300 0.003 0.000 1.023 13 V CB 1.426 33.233 31.823 -0.025 0.000 1.059 13 V HN 0.829 nan 8.190 nan 0.000 0.435 14 S N 1.247 116.938 115.700 -0.015 0.000 2.608 14 S HA 0.834 5.306 4.470 0.004 0.000 0.291 14 S C 0.387 174.965 174.600 -0.037 0.000 1.146 14 S CA -0.030 58.154 58.200 -0.026 0.000 1.043 14 S CB 1.569 64.752 63.200 -0.029 0.000 1.037 14 S HN 1.694 nan 8.310 nan 0.000 0.520 15 A N 1.010 123.805 122.820 -0.042 0.000 2.540 15 A HA 0.487 4.810 4.320 0.004 0.000 0.239 15 A C 1.497 179.053 177.584 -0.047 0.000 1.061 15 A CA 0.550 52.561 52.037 -0.044 0.000 0.758 15 A CB -1.059 17.916 19.000 -0.042 0.000 0.991 15 A HN 1.775 nan 8.150 nan 0.000 0.502 16 G N 1.574 110.342 108.800 -0.054 0.000 2.279 16 G HA2 -0.194 3.769 3.960 0.004 0.000 0.223 16 G HA3 -0.194 3.769 3.960 0.004 0.000 0.223 16 G C 0.193 175.058 174.900 -0.059 0.000 1.015 16 G CA 0.424 45.493 45.100 -0.053 0.000 0.621 16 G HN 0.857 nan 8.290 nan 0.000 0.506 17 E N 0.404 120.569 120.200 -0.059 0.000 2.385 17 E HA 0.556 4.909 4.350 0.004 0.000 0.254 17 E C 0.078 176.629 176.600 -0.082 0.000 1.228 17 E CA -0.482 55.882 56.400 -0.061 0.000 0.956 17 E CB 0.853 30.524 29.700 -0.049 0.000 1.116 17 E HN 0.225 nan 8.360 nan 0.000 0.507 18 K N 0.641 120.993 120.400 -0.081 0.000 2.156 18 K HA 0.498 4.821 4.320 0.004 0.000 0.254 18 K C -1.600 174.937 176.600 -0.105 0.000 0.950 18 K CA -0.575 55.651 56.287 -0.103 0.000 0.849 18 K CB 1.821 34.268 32.500 -0.089 0.000 1.100 18 K HN 0.225 nan 8.250 nan 0.000 0.434 19 V N 2.317 122.147 119.914 -0.139 0.000 2.888 19 V HA 0.497 4.619 4.120 0.004 0.000 0.309 19 V C -1.476 174.519 176.094 -0.167 0.000 1.114 19 V CA -0.242 61.975 62.300 -0.137 0.000 0.940 19 V CB 2.443 34.177 31.823 -0.149 0.000 1.021 19 V HN 0.903 nan 8.190 nan 0.000 0.426 20 T N 8.024 122.497 114.554 -0.136 0.000 2.876 20 T HA 0.742 5.095 4.350 0.004 0.000 0.289 20 T C -0.642 173.986 174.700 -0.120 0.000 1.014 20 T CA -0.492 61.523 62.100 -0.141 0.000 0.986 20 T CB 1.426 70.240 68.868 -0.092 0.000 1.021 20 T HN 0.845 nan 8.240 nan 0.000 0.458 21 M N 0.486 120.000 119.600 -0.143 0.000 2.484 21 M HA 0.767 5.249 4.480 0.004 0.000 0.289 21 M C -0.721 175.615 176.300 0.059 0.000 1.206 21 M CA -0.956 54.314 55.300 -0.049 0.000 0.892 21 M CB 2.273 34.832 32.600 -0.068 0.000 1.712 21 M HN 0.439 nan 8.290 nan 0.000 0.462 22 S N 0.502 116.309 115.700 0.179 0.000 2.578 22 S HA 0.796 5.269 4.470 0.004 0.000 0.301 22 S C -1.472 173.360 174.600 0.387 0.000 1.091 22 S CA -0.497 57.871 58.200 0.280 0.000 1.032 22 S CB 1.750 65.045 63.200 0.158 0.000 1.064 22 S HN 0.877 nan 8.310 nan 0.000 0.508 23 c N 4.786 123.624 118.600 0.397 0.000 2.516 23 c HA 0.701 5.274 4.570 0.004 0.000 0.338 23 c C -1.209 173.033 174.090 0.253 0.000 1.132 23 c CA -0.567 55.903 56.329 0.235 0.000 1.310 23 c CB 0.064 42.562 42.510 -0.020 0.000 1.898 23 c HN 1.010 nan 8.230 nan 0.000 0.452 24 R N 4.438 125.037 120.500 0.166 0.000 2.621 24 R HA 0.623 4.965 4.340 0.004 0.000 0.292 24 R C -0.432 175.947 176.300 0.133 0.000 0.969 24 R CA -0.421 55.772 56.100 0.155 0.000 0.887 24 R CB 2.261 32.615 30.300 0.091 0.000 1.180 24 R HN 0.707 nan 8.270 nan 0.000 0.450 25 S N 0.429 116.226 115.700 0.162 0.000 2.646 25 S HA 0.096 4.569 4.470 0.004 0.000 0.276 25 S C 1.042 175.691 174.600 0.081 0.000 1.222 25 S CA -0.649 57.627 58.200 0.125 0.000 1.014 25 S CB 1.472 64.779 63.200 0.179 0.000 0.991 25 S HN 0.732 nan 8.310 nan 0.000 0.533 26 S N 0.475 116.212 115.700 0.061 0.000 2.575 26 S HA 0.263 4.736 4.470 0.004 0.000 0.215 26 S C 0.125 174.751 174.600 0.044 0.000 0.966 26 S CA -0.295 57.932 58.200 0.044 0.000 0.911 26 S CB -0.109 63.111 63.200 0.033 0.000 0.780 26 S HN 0.682 nan 8.310 nan 0.000 0.514 27 Q N 0.365 120.201 119.800 0.060 0.000 2.472 27 Q HA 0.409 4.752 4.340 0.004 0.000 0.281 27 Q C -1.293 174.764 176.000 0.095 0.000 0.997 27 Q CA -0.524 55.317 55.803 0.063 0.000 0.828 27 Q CB 1.816 30.585 28.738 0.052 0.000 1.443 27 Q HN 0.157 nan 8.270 nan 0.000 0.390 28 S N 0.789 116.548 115.700 0.098 0.000 2.552 28 S HA 0.117 4.590 4.470 0.004 0.000 0.289 28 S C 0.382 175.089 174.600 0.177 0.000 1.304 28 S CA 0.069 58.354 58.200 0.141 0.000 1.063 28 S CB 0.158 63.439 63.200 0.135 0.000 0.848 28 S HN 0.492 nan 8.310 nan 0.000 0.499 29 L N 4.762 126.132 121.223 0.245 0.000 2.928 29 L HA 0.269 4.612 4.340 0.004 0.000 0.246 29 L C -0.351 176.662 176.870 0.239 0.000 1.239 29 L CA -0.326 54.639 54.840 0.208 0.000 1.035 29 L CB -0.198 41.971 42.059 0.182 0.000 1.360 29 L HN 0.658 nan 8.230 nan 0.000 0.529 30 Y N 0.861 121.244 120.300 0.138 0.000 2.436 30 Y HA 0.149 4.702 4.550 0.004 0.000 0.343 30 Y C -0.561 175.427 175.900 0.146 0.000 1.008 30 Y CA -0.683 57.488 58.100 0.118 0.000 1.241 30 Y CB 0.325 38.830 38.460 0.076 0.000 1.153 30 Y HN 0.083 nan 8.280 nan 0.000 0.521 31 Y N 6.996 126.926 120.300 -0.616 0.000 2.417 31 Y HA 0.391 4.943 4.550 0.005 0.000 0.336 31 Y C 0.147 175.584 175.900 -0.771 0.000 0.961 31 Y CA -1.275 56.527 58.100 -0.497 0.000 1.215 31 Y CB 0.208 38.494 38.460 -0.290 0.000 1.120 31 Y HN 0.706 nan 8.280 nan 0.000 0.499 32 S N 3.315 118.467 115.700 -0.912 0.000 2.634 32 S HA 0.483 4.955 4.470 0.004 0.000 0.254 32 S C 1.389 175.432 174.600 -0.927 0.000 1.299 32 S CA 0.187 57.964 58.200 -0.704 0.000 0.974 32 S CB 0.458 63.526 63.200 -0.219 0.000 1.001 32 S HN 1.765 nan 8.310 nan 0.000 0.584 33 G N 0.253 108.746 108.800 -0.512 0.000 2.435 33 G HA2 -0.272 3.690 3.960 0.004 0.000 0.245 33 G HA3 -0.272 3.690 3.960 0.004 0.000 0.245 33 G C 0.591 175.255 174.900 -0.394 0.000 1.073 33 G CA 0.559 45.391 45.100 -0.447 0.000 0.638 33 G HN 0.855 nan 8.290 nan 0.000 0.521 34 I N 0.155 120.395 120.570 -0.550 0.000 4.323 34 I HA 0.254 4.427 4.170 0.004 0.000 0.328 34 I C 0.676 176.633 176.117 -0.268 0.000 1.310 34 I CA 0.585 61.706 61.300 -0.298 0.000 1.186 34 I CB 0.263 38.152 38.000 -0.185 0.000 1.130 34 I HN 0.191 nan 8.210 nan 0.000 0.411 35 K N 2.014 122.203 120.400 -0.352 0.000 3.150 35 K HA -0.162 4.161 4.320 0.004 0.000 0.267 35 K C -0.876 175.668 176.600 -0.093 0.000 1.028 35 K CA 0.598 56.796 56.287 -0.148 0.000 0.753 35 K CB -0.789 31.722 32.500 0.017 0.000 1.288 35 K HN 0.142 nan 8.250 nan 0.000 0.473 36 K N 0.368 120.586 120.400 -0.302 0.000 2.512 36 K HA 0.333 4.655 4.320 0.004 0.000 0.263 36 K C -0.603 175.932 176.600 -0.108 0.000 0.966 36 K CA -0.877 55.293 56.287 -0.194 0.000 0.851 36 K CB 1.325 33.459 32.500 -0.610 0.000 1.395 36 K HN 0.044 nan 8.250 nan 0.000 0.440 37 N N 2.213 120.976 118.700 0.105 0.000 2.426 37 N HA 0.237 4.979 4.740 0.004 0.000 0.257 37 N C -0.223 175.353 175.510 0.110 0.000 1.002 37 N CA -0.334 52.836 53.050 0.200 0.000 0.942 37 N CB 1.037 39.757 38.487 0.388 0.000 1.112 37 N HN 0.285 nan 8.380 nan 0.000 0.499 38 L N 3.684 124.947 121.223 0.068 0.000 2.400 38 L HA 0.186 4.528 4.340 0.004 0.000 0.262 38 L C -0.184 176.664 176.870 -0.038 0.000 1.309 38 L CA 0.043 54.928 54.840 0.075 0.000 1.186 38 L CB -0.678 41.401 42.059 0.034 0.000 1.375 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 L N 2.575 123.742 121.223 -0.093 0.000 2.470 39 L HA 0.855 5.197 4.340 0.004 0.000 0.268 39 L C -0.737 175.983 176.870 -0.251 0.000 0.964 39 L CA -0.075 54.560 54.840 -0.341 0.000 0.839 39 L CB 1.755 43.309 42.059 -0.842 0.000 1.276 39 L HN 0.330 nan 8.230 nan 0.000 0.403 40 A N 3.696 126.323 122.820 -0.323 0.000 2.401 40 A HA 0.817 5.140 4.320 0.004 0.000 0.310 40 A C -2.111 175.172 177.584 -0.501 0.000 1.075 40 A CA -0.437 51.401 52.037 -0.331 0.000 0.746 40 A CB 0.889 19.672 19.000 -0.362 0.000 1.277 40 A HN 0.708 nan 8.150 nan 0.000 0.425 41 W N 0.807 121.899 121.300 -0.347 0.000 2.475 41 W HA 0.646 5.309 4.660 0.004 0.000 0.317 41 W C -1.087 175.211 176.519 -0.369 0.000 1.046 41 W CA 0.141 57.380 57.345 -0.177 0.000 1.215 41 W CB 1.243 30.700 29.460 -0.005 0.000 1.335 41 W HN 0.593 nan 8.180 nan 0.000 0.471 42 Y N 1.269 121.775 120.300 0.344 0.000 2.468 42 Y HA 0.363 4.916 4.550 0.004 0.000 0.342 42 Y C 0.186 176.199 175.900 0.188 0.000 1.021 42 Y CA -1.359 56.862 58.100 0.202 0.000 1.079 42 Y CB 1.746 40.291 38.460 0.142 0.000 1.226 42 Y HN 0.311 nan 8.280 nan 0.000 0.460 43 Q N 2.579 122.467 119.800 0.146 0.000 2.245 43 Q HA 0.586 4.928 4.340 0.004 0.000 0.256 43 Q C -1.744 174.207 176.000 -0.081 0.000 0.942 43 Q CA -0.766 54.942 55.803 -0.158 0.000 0.896 43 Q CB 1.214 29.816 28.738 -0.227 0.000 1.272 43 Q HN 0.839 nan 8.270 nan 0.000 0.442 44 L N 4.318 125.461 121.223 -0.133 0.000 2.433 44 L HA 0.429 4.772 4.340 0.004 0.000 0.256 44 L C -0.977 175.862 176.870 -0.052 0.000 1.063 44 L CA -0.257 54.554 54.840 -0.048 0.000 0.922 44 L CB 0.912 42.982 42.059 0.018 0.000 1.238 44 L HN 0.563 nan 8.230 nan 0.000 0.466 45 K N 4.201 124.566 120.400 -0.057 0.000 2.218 45 K HA 0.340 4.663 4.320 0.004 0.000 0.276 45 K C -2.231 174.353 176.600 -0.027 0.000 1.022 45 K CA -1.610 54.657 56.287 -0.033 0.000 0.946 45 K CB 0.585 33.071 32.500 -0.023 0.000 1.000 45 K HN 0.242 nan 8.250 nan 0.000 0.468 46 P HA -0.120 nan 4.420 nan 0.000 0.262 46 P C 0.484 177.767 177.300 -0.028 0.000 1.182 46 P CA 0.727 63.814 63.100 -0.021 0.000 0.761 46 P CB 0.445 32.136 31.700 -0.016 0.000 0.795 47 G N 2.120 110.900 108.800 -0.034 0.000 2.166 47 G HA2 -0.251 3.711 3.960 0.004 0.000 0.260 47 G HA3 -0.251 3.711 3.960 0.004 0.000 0.260 47 G C -0.010 174.868 174.900 -0.036 0.000 0.986 47 G CA 0.105 45.184 45.100 -0.035 0.000 0.683 47 G HN 0.666 nan 8.290 nan 0.000 0.527 48 Q N -0.103 119.673 119.800 -0.040 0.000 2.387 48 Q HA 0.594 4.937 4.340 0.004 0.000 0.273 48 Q C 0.339 176.310 176.000 -0.048 0.000 1.089 48 Q CA -0.236 55.545 55.803 -0.037 0.000 0.824 48 Q CB 1.852 30.574 28.738 -0.027 0.000 1.367 48 Q HN 0.578 nan 8.270 nan 0.000 0.443 49 S N 0.936 116.611 115.700 -0.043 0.000 2.549 49 S HA 0.231 4.704 4.470 0.004 0.000 0.286 49 S C -2.390 172.181 174.600 -0.048 0.000 1.314 49 S CA -1.030 57.139 58.200 -0.052 0.000 1.062 49 S CB -0.026 63.151 63.200 -0.037 0.000 0.865 49 S HN 0.265 nan 8.310 nan 0.000 0.498 50 P HA 0.172 nan 4.420 nan 0.000 0.265 50 P C -0.456 176.858 177.300 0.022 0.000 1.193 50 P CA -0.010 63.062 63.100 -0.047 0.000 0.765 50 P CB 0.362 31.984 31.700 -0.130 0.000 0.823 51 K N 2.622 123.064 120.400 0.071 0.000 2.207 51 K HA 0.407 4.729 4.320 0.004 0.000 0.255 51 K C -0.368 176.313 176.600 0.134 0.000 0.941 51 K CA -0.909 55.429 56.287 0.086 0.000 0.825 51 K CB 1.707 34.232 32.500 0.042 0.000 1.119 51 K HN 0.462 nan 8.250 nan 0.000 0.430 52 L N 4.820 126.070 121.223 0.045 0.000 2.313 52 L HA 0.138 4.481 4.340 0.004 0.000 0.282 52 L C 0.657 177.482 176.870 -0.075 0.000 1.092 52 L CA -0.015 54.724 54.840 -0.169 0.000 0.831 52 L CB 0.426 42.103 42.059 -0.637 0.000 1.159 52 L HN 0.610 nan 8.230 nan 0.000 0.442 53 L N 5.780 126.947 121.223 -0.094 0.000 2.347 53 L HA 0.298 4.641 4.340 0.004 0.000 0.196 53 L C 0.198 177.089 176.870 0.035 0.000 1.072 53 L CA 0.488 55.291 54.840 -0.062 0.000 0.817 53 L CB 0.339 42.316 42.059 -0.137 0.000 1.029 53 L HN 0.501 nan 8.230 nan 0.000 0.478 54 I N -0.805 119.787 120.570 0.038 0.000 2.656 54 I HA 0.262 4.434 4.170 0.004 0.000 0.292 54 I C -1.412 174.733 176.117 0.047 0.000 1.144 54 I CA -0.867 60.467 61.300 0.058 0.000 1.038 54 I CB 2.439 40.507 38.000 0.114 0.000 1.244 54 I HN -0.036 nan 8.210 nan 0.000 0.420 55 Y N 3.555 123.819 120.300 -0.061 0.000 2.576 55 Y HA 0.610 5.162 4.550 0.004 0.000 0.346 55 Y C -0.706 175.186 175.900 -0.013 0.000 1.018 55 Y CA -1.553 56.445 58.100 -0.170 0.000 1.050 55 Y CB 0.621 38.841 38.460 -0.400 0.000 1.280 55 Y HN 0.494 nan 8.280 nan 0.000 0.474 56 Y N 1.440 121.840 120.300 0.166 0.000 3.234 56 Y HA -0.174 4.379 4.550 0.004 0.000 0.207 56 Y C 1.235 177.174 175.900 0.065 0.000 1.316 56 Y CA 1.145 59.313 58.100 0.114 0.000 1.309 56 Y CB -1.899 36.665 38.460 0.174 0.000 1.408 56 Y HN 1.534 nan 8.280 nan 0.000 0.544 57 A N -1.462 121.475 122.820 0.196 0.000 1.470 57 A HA -0.383 3.940 4.320 0.004 0.000 0.224 57 A C 1.789 179.512 177.584 0.231 0.000 0.453 57 A CA 3.442 55.619 52.037 0.233 0.000 1.102 57 A CB -2.099 nan 19.000 nan 0.000 1.462 57 A HN 1.687 nan 8.150 nan 0.000 0.719 58 S N -2.398 113.385 115.700 0.137 0.000 2.649 58 S HA 0.381 4.854 4.470 0.004 0.000 0.246 58 S C 0.500 175.072 174.600 -0.047 0.000 1.057 58 S CA 1.141 59.381 58.200 0.067 0.000 1.051 58 S CB 0.009 63.256 63.200 0.079 0.000 1.018 58 S HN 1.087 nan 8.310 nan 0.000 0.569 59 T N 3.981 118.427 114.554 -0.180 0.000 2.853 59 T HA 0.370 4.723 4.350 0.004 0.000 0.298 59 T C -0.418 174.025 174.700 -0.429 0.000 0.978 59 T CA -0.050 61.826 62.100 -0.373 0.000 1.152 59 T CB 0.532 68.991 68.868 -0.682 0.000 0.914 59 T HN 0.318 nan 8.240 nan 0.000 0.539 60 L N 5.132 126.243 121.223 -0.186 0.000 2.331 60 L HA 0.471 4.814 4.340 0.004 0.000 0.278 60 L C -0.304 176.610 176.870 0.074 0.000 1.106 60 L CA -0.478 54.339 54.840 -0.038 0.000 0.824 60 L CB 0.033 42.102 42.059 0.016 0.000 1.142 60 L HN 0.524 nan 8.230 nan 0.000 0.443 61 F N 3.699 123.663 119.950 0.024 0.000 2.418 61 F HA 0.216 4.746 4.527 0.005 0.000 0.341 61 F C 0.983 176.828 175.800 0.074 0.000 1.120 61 F CA -0.201 57.887 58.000 0.147 0.000 1.232 61 F CB 0.531 39.610 39.000 0.132 0.000 1.175 61 F HN 0.580 nan 8.300 nan 0.000 0.569 62 T N 4.673 118.717 114.554 -0.851 0.000 2.765 62 T HA 0.277 4.630 4.350 0.004 0.000 0.275 62 T C 0.839 175.262 174.700 -0.461 0.000 1.007 62 T CA 1.823 63.524 62.100 -0.664 0.000 1.175 62 T CB -0.686 67.724 68.868 -0.764 0.000 0.993 62 T HN 1.186 nan 8.240 nan 0.000 0.510 63 G N 2.848 111.523 108.800 -0.207 0.000 2.160 63 G HA2 -0.219 3.744 3.960 0.004 0.000 0.251 63 G HA3 -0.219 3.744 3.960 0.004 0.000 0.251 63 G C 0.154 175.030 174.900 -0.040 0.000 1.008 63 G CA 0.019 45.055 45.100 -0.106 0.000 0.724 63 G HN 0.792 nan 8.290 nan 0.000 0.514 64 V N 2.751 122.655 119.914 -0.017 0.000 2.370 64 V HA 0.441 4.564 4.120 0.004 0.000 0.279 64 V C -1.078 175.070 176.094 0.089 0.000 1.029 64 V CA -1.566 60.748 62.300 0.023 0.000 0.870 64 V CB 1.522 33.355 31.823 0.017 0.000 0.984 64 V HN 0.269 nan 8.190 nan 0.000 0.451 65 P HA -0.021 nan 4.420 nan 0.000 0.263 65 P C -0.052 177.398 177.300 0.250 0.000 1.175 65 P CA 0.075 63.296 63.100 0.201 0.000 0.761 65 P CB 0.521 32.376 31.700 0.259 0.000 0.794 66 D N 1.731 122.209 120.400 0.131 0.000 2.358 66 D HA -0.085 4.558 4.640 0.004 0.000 0.241 66 D C 1.253 177.588 176.300 0.059 0.000 1.094 66 D CA 0.286 54.347 54.000 0.103 0.000 0.907 66 D CB -0.338 40.490 40.800 0.047 0.000 0.893 66 D HN 0.318 nan 8.370 nan 0.000 0.528 67 R N -0.329 120.190 120.500 0.031 0.000 2.189 67 R HA 0.038 4.381 4.340 0.004 0.000 0.223 67 R C -0.036 176.096 176.300 -0.281 0.000 1.092 67 R CA 0.389 56.390 56.100 -0.166 0.000 0.989 67 R CB -0.250 29.868 30.300 -0.303 0.000 0.876 67 R HN 0.244 nan 8.270 nan 0.000 0.457 68 F N 1.197 121.123 119.950 -0.040 0.000 2.396 68 F HA 0.189 4.718 4.527 0.004 0.000 0.343 68 F C 0.860 176.615 175.800 -0.075 0.000 1.104 68 F CA -0.210 57.750 58.000 -0.067 0.000 1.161 68 F CB 1.479 40.462 39.000 -0.028 0.000 1.146 68 F HN -0.111 nan 8.300 nan 0.000 0.522 69 T N -0.146 114.431 114.554 0.038 0.000 2.894 69 T HA 0.821 5.174 4.350 0.004 0.000 0.309 69 T C -0.635 174.028 174.700 -0.062 0.000 1.208 69 T CA -1.001 61.095 62.100 -0.007 0.000 1.016 69 T CB 1.685 70.534 68.868 -0.032 0.000 1.192 69 T HN 0.875 nan 8.240 nan 0.000 0.491 70 G N 0.363 109.149 108.800 -0.023 0.000 2.638 70 G HA2 0.706 4.668 3.960 0.004 0.000 0.302 70 G HA3 0.706 4.668 3.960 0.004 0.000 0.302 70 G C -0.852 174.100 174.900 0.086 0.000 1.365 70 G CA -0.519 44.581 45.100 -0.000 0.000 0.987 70 G HN 1.422 nan 8.290 nan 0.000 0.495 71 S N -0.299 115.484 115.700 0.138 0.000 2.607 71 S HA 0.973 5.445 4.470 0.004 0.000 0.273 71 S C -0.145 174.590 174.600 0.226 0.000 1.148 71 S CA 0.050 58.339 58.200 0.148 0.000 0.833 71 S CB 1.956 65.198 63.200 0.069 0.000 1.130 71 S HN 2.616 nan 8.310 nan 0.000 0.470 72 G N 0.222 109.123 108.800 0.169 0.000 2.340 72 G HA2 0.492 4.455 3.960 0.004 0.000 0.527 72 G HA3 0.492 4.455 3.960 0.004 0.000 0.527 72 G C -0.709 174.218 174.900 0.044 0.000 1.381 72 G CA 0.065 45.187 45.100 0.036 0.000 1.001 72 G HN 2.333 nan 8.290 nan 0.000 0.626 73 S N -1.302 114.231 115.700 -0.279 0.000 2.615 73 S HA 0.937 5.409 4.470 0.004 0.000 0.268 73 S C 1.116 175.577 174.600 -0.231 0.000 1.146 73 S CA 0.696 58.869 58.200 -0.044 0.000 0.818 73 S CB 1.189 64.398 63.200 0.015 0.000 1.111 73 S HN 3.017 nan 8.310 nan 0.000 0.465 74 G N 1.519 110.336 108.800 0.029 0.000 2.846 74 G HA2 -0.355 3.607 3.960 0.004 0.000 0.317 74 G HA3 -0.355 3.607 3.960 0.004 0.000 0.317 74 G C 0.840 175.757 174.900 0.028 0.000 1.210 74 G CA 1.815 46.929 45.100 0.022 0.000 0.972 74 G HN 2.326 nan 8.290 nan 0.000 0.567 75 T N -2.337 112.145 114.554 -0.120 0.000 3.058 75 T HA 0.494 4.847 4.350 0.004 0.000 0.278 75 T C -0.022 174.562 174.700 -0.193 0.000 0.974 75 T CA 1.081 63.157 62.100 -0.039 0.000 0.893 75 T CB 0.840 69.715 68.868 0.012 0.000 1.138 75 T HN 0.621 nan 8.240 nan 0.000 0.529 76 D N 0.548 120.634 120.400 -0.523 0.000 2.481 76 D HA 0.545 5.188 4.640 0.004 0.000 0.246 76 D C -1.568 174.344 176.300 -0.647 0.000 1.109 76 D CA -0.513 53.252 54.000 -0.391 0.000 0.845 76 D CB 1.037 41.720 40.800 -0.195 0.000 1.160 76 D HN 0.231 nan 8.370 nan 0.000 0.534 77 Y N 0.932 121.319 120.300 0.145 0.000 2.553 77 Y HA 0.598 5.150 4.550 0.004 0.000 0.347 77 Y C 0.220 176.308 175.900 0.313 0.000 1.019 77 Y CA -0.910 57.330 58.100 0.234 0.000 1.032 77 Y CB 2.429 41.055 38.460 0.277 0.000 1.284 77 Y HN 0.274 nan 8.280 nan 0.000 0.466 78 T N -0.222 114.598 114.554 0.444 0.000 2.883 78 T HA 0.720 5.073 4.350 0.004 0.000 0.301 78 T C -1.932 172.730 174.700 -0.062 0.000 1.158 78 T CA -0.796 61.435 62.100 0.219 0.000 1.007 78 T CB 1.974 70.882 68.868 0.067 0.000 1.186 78 T HN 0.561 nan 8.240 nan 0.000 0.499 79 L N 1.197 122.133 121.223 -0.478 0.000 2.376 79 L HA 0.752 5.094 4.340 0.004 0.000 0.275 79 L C -0.852 175.752 176.870 -0.443 0.000 0.987 79 L CA 0.023 54.394 54.840 -0.781 0.000 0.828 79 L CB 2.128 43.192 42.059 -1.658 0.000 1.249 79 L HN 0.970 nan 8.230 nan 0.000 0.409 80 T N 6.350 120.724 114.554 -0.299 0.000 2.807 80 T HA 0.605 4.958 4.350 0.004 0.000 0.279 80 T C -0.294 174.244 174.700 -0.270 0.000 0.993 80 T CA -0.133 61.823 62.100 -0.241 0.000 0.970 80 T CB 1.051 69.822 68.868 -0.162 0.000 0.950 80 T HN 0.428 nan 8.240 nan 0.000 0.441 81 I N 3.932 124.306 120.570 -0.326 0.000 2.371 81 I HA 0.259 4.431 4.170 0.004 0.000 0.282 81 I C 0.850 176.777 176.117 -0.318 0.000 1.031 81 I CA -0.765 60.259 61.300 -0.460 0.000 1.180 81 I CB 1.192 38.862 38.000 -0.550 0.000 1.336 81 I HN 0.630 nan 8.210 nan 0.000 0.467 82 T N 1.590 115.983 114.554 -0.268 0.000 2.856 82 T HA 0.282 4.635 4.350 0.004 0.000 0.292 82 T C 0.445 175.037 174.700 -0.179 0.000 0.980 82 T CA -0.422 61.570 62.100 -0.181 0.000 1.091 82 T CB 1.470 70.259 68.868 -0.131 0.000 0.936 82 T HN 0.645 nan 8.240 nan 0.000 0.503 83 S N 2.142 117.759 115.700 -0.137 0.000 3.727 83 S HA -0.121 4.351 4.470 0.004 0.000 0.444 83 S C 0.256 174.774 174.600 -0.136 0.000 0.867 83 S CA 0.131 58.263 58.200 -0.114 0.000 1.324 83 S CB -1.832 61.312 63.200 -0.093 0.000 0.890 83 S HN 0.917 nan 8.310 nan 0.000 0.599 84 V N 3.380 123.211 119.914 -0.139 0.000 3.178 84 V HA 0.166 4.289 4.120 0.004 0.000 0.306 84 V C 0.960 177.006 176.094 -0.079 0.000 1.107 84 V CA 0.576 62.796 62.300 -0.134 0.000 1.195 84 V CB 0.913 32.673 31.823 -0.105 0.000 0.993 84 V HN 0.746 nan 8.190 nan 0.000 0.493 85 Q N 0.663 120.435 119.800 -0.048 0.000 2.451 85 Q HA 0.597 4.939 4.340 0.004 0.000 0.281 85 Q C 0.962 176.967 176.000 0.009 0.000 1.099 85 Q CA -0.316 55.478 55.803 -0.015 0.000 0.806 85 Q CB 2.117 30.855 28.738 0.001 0.000 1.419 85 Q HN 0.731 nan 8.270 nan 0.000 0.427 86 A N 1.368 124.189 122.820 0.002 0.000 1.884 86 A HA -0.300 4.023 4.320 0.004 0.000 0.219 86 A C 1.765 179.364 177.584 0.025 0.000 1.197 86 A CA 2.437 54.475 52.037 0.002 0.000 0.637 86 A CB -0.731 18.263 19.000 -0.011 0.000 0.827 86 A HN 0.898 nan 8.150 nan 0.000 0.450 87 E N -0.130 120.094 120.200 0.040 0.000 2.160 87 E HA -0.255 4.097 4.350 0.004 0.000 0.195 87 E C 0.730 177.396 176.600 0.110 0.000 0.991 87 E CA 1.456 57.892 56.400 0.061 0.000 0.810 87 E CB -0.781 28.959 29.700 0.066 0.000 0.742 87 E HN 0.570 nan 8.360 nan 0.000 0.466 88 D N 0.826 121.316 120.400 0.150 0.000 2.357 88 D HA -0.118 4.524 4.640 0.004 0.000 0.216 88 D C 0.985 177.446 176.300 0.267 0.000 0.973 88 D CA 0.518 54.676 54.000 0.263 0.000 0.912 88 D CB -0.339 40.585 40.800 0.207 0.000 0.900 88 D HN 0.217 nan 8.370 nan 0.000 0.501 89 M N 0.978 120.669 119.600 0.152 0.000 2.327 89 M HA 0.260 4.743 4.480 0.004 0.000 0.353 89 M C 0.550 176.925 176.300 0.126 0.000 1.539 89 M CA 0.856 56.233 55.300 0.128 0.000 1.039 89 M CB -0.372 32.257 32.600 0.048 0.000 1.967 89 M HN 0.205 nan 8.290 nan 0.000 0.459 90 G N 4.580 113.479 108.800 0.165 0.000 2.323 90 G HA2 0.178 4.141 3.960 0.004 0.000 0.291 90 G HA3 0.178 4.141 3.960 0.004 0.000 0.291 90 G C -2.048 172.913 174.900 0.101 0.000 1.278 90 G CA -0.741 44.398 45.100 0.066 0.000 0.860 90 G HN 0.696 nan 8.290 nan 0.000 0.504 91 Q N -0.443 119.358 119.800 0.003 0.000 2.330 91 Q HA 0.648 4.990 4.340 0.004 0.000 0.269 91 Q C -1.674 174.356 176.000 0.050 0.000 1.022 91 Q CA -0.760 55.122 55.803 0.131 0.000 0.796 91 Q CB 1.587 30.472 28.738 0.246 0.000 1.271 91 Q HN 0.484 nan 8.270 nan 0.000 0.450 92 Y N 2.979 123.384 120.300 0.176 0.000 2.328 92 Y HA 0.456 5.008 4.550 0.004 0.000 0.337 92 Y C -0.794 175.223 175.900 0.193 0.000 1.008 92 Y CA -0.485 57.797 58.100 0.302 0.000 1.129 92 Y CB 0.799 39.440 38.460 0.301 0.000 1.185 92 Y HN 0.472 nan 8.280 nan 0.000 0.476 93 F N 2.208 122.412 119.950 0.424 0.000 2.522 93 F HA 0.649 5.178 4.527 0.004 0.000 0.324 93 F C 0.131 176.086 175.800 0.260 0.000 1.077 93 F CA -1.346 56.857 58.000 0.339 0.000 0.944 93 F CB 1.266 40.458 39.000 0.321 0.000 1.175 93 F HN 0.573 nan 8.300 nan 0.000 0.468 94 c N 1.275 119.936 118.600 0.101 0.000 2.505 94 c HA 1.003 5.576 4.570 0.004 0.000 0.358 94 c C -0.956 173.037 174.090 -0.162 0.000 1.226 94 c CA -0.708 55.389 56.329 -0.386 0.000 1.900 94 c CB 1.134 43.005 42.510 -1.064 0.000 2.306 94 c HN 0.946 nan 8.230 nan 0.000 0.512 95 Q N 0.320 119.930 119.800 -0.316 0.000 2.378 95 Q HA 0.546 4.889 4.340 0.004 0.000 0.262 95 Q C -1.431 174.383 176.000 -0.310 0.000 0.978 95 Q CA -0.418 55.149 55.803 -0.394 0.000 0.918 95 Q CB 0.966 29.163 28.738 -0.901 0.000 1.415 95 Q HN 0.843 nan 8.270 nan 0.000 0.409 96 Q N 0.675 120.339 119.800 -0.227 0.000 2.259 96 Q HA 0.701 5.044 4.340 0.004 0.000 0.246 96 Q C 0.088 176.072 176.000 -0.026 0.000 0.920 96 Q CA -0.119 55.608 55.803 -0.126 0.000 0.895 96 Q CB 1.412 30.110 28.738 -0.068 0.000 1.220 96 Q HN 0.856 nan 8.270 nan 0.000 0.439 97 G N 1.207 110.014 108.800 0.011 0.000 4.432 97 G HA2 0.287 4.250 3.960 0.004 0.000 0.294 97 G HA3 0.287 4.250 3.960 0.004 0.000 0.294 97 G C -0.227 174.737 174.900 0.108 0.000 1.141 97 G CA -0.199 44.940 45.100 0.066 0.000 0.895 97 G HN 0.654 nan 8.290 nan 0.000 0.548 98 I N -0.113 120.532 120.570 0.126 0.000 4.070 98 I HA 0.425 4.598 4.170 0.004 0.000 0.328 98 I C 0.444 176.600 176.117 0.065 0.000 1.298 98 I CA 0.066 61.397 61.300 0.052 0.000 1.173 98 I CB 1.014 39.036 38.000 0.036 0.000 1.051 98 I HN 0.080 nan 8.210 nan 0.000 0.409 99 S N 0.460 116.187 115.700 0.044 0.000 2.566 99 S HA 0.348 4.820 4.470 0.004 0.000 0.273 99 S C -1.010 173.179 174.600 -0.685 0.000 1.157 99 S CA -0.817 57.269 58.200 -0.190 0.000 0.938 99 S CB 0.584 63.712 63.200 -0.119 0.000 1.087 99 S HN 0.193 nan 8.310 nan 0.000 0.474 100 N N 4.723 122.937 118.700 -0.810 0.000 2.475 100 N HA 0.330 5.073 4.740 0.004 0.000 0.267 100 N C -2.308 172.936 175.510 -0.443 0.000 1.169 100 N CA -1.057 51.427 53.050 -0.943 0.000 0.947 100 N CB 0.801 38.992 38.487 -0.493 0.000 1.061 100 N HN 0.542 nan 8.380 nan 0.000 0.466 101 P HA 0.114 nan 4.420 nan 0.000 0.280 101 P C -0.904 176.161 177.300 -0.392 0.000 1.244 101 P CA -0.137 62.754 63.100 -0.349 0.000 0.784 101 P CB 0.210 31.839 31.700 -0.119 0.000 0.913 102 Y N 1.240 121.521 120.300 -0.032 0.000 2.530 102 Y HA 0.092 4.645 4.550 0.004 0.000 0.340 102 Y C 1.646 177.484 175.900 -0.103 0.000 1.247 102 Y CA -0.173 57.872 58.100 -0.093 0.000 1.727 102 Y CB -1.118 37.268 38.460 -0.122 0.000 1.613 102 Y HN 0.298 nan 8.280 nan 0.000 0.464 103 T N -0.937 113.619 114.554 0.003 0.000 2.900 103 T HA 0.353 4.705 4.350 0.004 0.000 0.307 103 T C -0.278 174.420 174.700 -0.003 0.000 1.065 103 T CA -0.441 61.705 62.100 0.077 0.000 1.105 103 T CB 0.689 69.588 68.868 0.052 0.000 0.979 103 T HN 0.187 nan 8.240 nan 0.000 0.544 104 F N -0.059 119.921 119.950 0.049 0.000 2.557 104 F HA 0.684 5.213 4.527 0.004 0.000 0.336 104 F C 1.184 177.048 175.800 0.107 0.000 1.058 104 F CA -0.779 57.274 58.000 0.088 0.000 0.988 104 F CB 1.100 40.170 39.000 0.117 0.000 1.275 104 F HN 0.956 nan 8.300 nan 0.000 0.488 105 G N -0.287 108.705 108.800 0.320 0.000 2.563 105 G HA2 0.450 4.413 3.960 0.004 0.000 0.283 105 G HA3 0.450 4.413 3.960 0.004 0.000 0.283 105 G C 0.336 175.377 174.900 0.236 0.000 1.309 105 G CA -0.155 45.053 45.100 0.181 0.000 1.022 105 G HN 0.834 nan 8.290 nan 0.000 0.501 106 A N -1.487 121.387 122.820 0.090 0.000 2.218 106 A HA 0.559 4.882 4.320 0.004 0.000 0.209 106 A C 1.419 178.855 177.584 -0.247 0.000 1.168 106 A CA 1.294 53.371 52.037 0.066 0.000 0.804 106 A CB -0.892 18.138 19.000 0.050 0.000 0.834 106 A HN 2.525 nan 8.150 nan 0.000 0.482 107 G N -1.834 106.674 108.800 -0.487 0.000 2.712 107 G HA2 0.033 3.995 3.960 0.004 0.000 0.686 107 G HA3 0.033 3.995 3.960 0.004 0.000 0.686 107 G C -0.432 174.269 174.900 -0.333 0.000 1.321 107 G CA -0.334 44.207 45.100 -0.931 0.000 0.813 107 G HN 0.710 nan 8.290 nan 0.000 0.599 108 T N 2.229 116.695 114.554 -0.147 0.000 2.815 108 T HA 0.513 4.866 4.350 0.004 0.000 0.289 108 T C 0.234 175.000 174.700 0.110 0.000 1.000 108 T CA -0.701 61.416 62.100 0.029 0.000 0.958 108 T CB 1.335 70.267 68.868 0.107 0.000 0.944 108 T HN 0.635 nan 8.240 nan 0.000 0.442 109 K N 2.746 123.197 120.400 0.086 0.000 2.297 109 K HA 0.412 4.735 4.320 0.004 0.000 0.286 109 K C -0.537 176.154 176.600 0.151 0.000 1.053 109 K CA -0.463 55.903 56.287 0.132 0.000 0.940 109 K CB 1.103 33.662 32.500 0.099 0.000 1.019 109 K HN 0.455 nan 8.250 nan 0.000 0.475 110 L N 4.012 125.364 121.223 0.215 0.000 2.305 110 L HA 0.263 4.606 4.340 0.004 0.000 0.284 110 L C -0.494 176.465 176.870 0.148 0.000 1.013 110 L CA -0.256 54.684 54.840 0.168 0.000 0.819 110 L CB 0.748 42.927 42.059 0.201 0.000 1.227 110 L HN 0.712 nan 8.230 nan 0.000 0.417 111 E N 5.518 125.789 120.200 0.117 0.000 2.227 111 E HA 0.481 4.834 4.350 0.004 0.000 0.268 111 E C -1.250 175.419 176.600 0.116 0.000 0.907 111 E CA -1.025 55.451 56.400 0.126 0.000 0.786 111 E CB 2.256 32.052 29.700 0.161 0.000 1.191 111 E HN 0.361 nan 8.360 nan 0.000 0.411 112 I N 1.809 122.448 120.570 0.115 0.000 2.488 112 I HA 0.266 4.439 4.170 0.004 0.000 0.299 112 I C 0.205 176.397 176.117 0.125 0.000 0.984 112 I CA -0.824 60.526 61.300 0.083 0.000 1.250 112 I CB 1.145 39.163 38.000 0.030 0.000 1.389 112 I HN 0.583 nan 8.210 nan 0.000 0.488 113 K N 5.803 126.235 120.400 0.054 0.000 2.265 113 K HA 0.543 4.865 4.320 0.004 0.000 0.267 113 K C -0.309 176.183 176.600 -0.179 0.000 0.994 113 K CA -0.632 55.673 56.287 0.030 0.000 0.860 113 K CB 2.056 34.596 32.500 0.065 0.000 1.099 113 K HN 0.629 nan 8.250 nan 0.000 0.448 114 R N 0.396 120.568 120.500 -0.546 0.000 2.930 114 R HA 0.697 5.040 4.340 0.004 0.000 0.257 114 R C -0.808 175.194 176.300 -0.497 0.000 1.107 114 R CA -1.021 54.773 56.100 -0.510 0.000 0.999 114 R CB 0.902 30.876 30.300 -0.543 0.000 1.209 114 R HN 0.451 nan 8.270 nan 0.000 0.486 115 A N 1.109 123.776 122.820 -0.255 0.000 2.445 115 A HA 0.165 4.487 4.320 0.004 0.000 0.242 115 A C -0.545 177.004 177.584 -0.058 0.000 1.075 115 A CA -0.300 51.671 52.037 -0.110 0.000 0.777 115 A CB -0.105 18.861 19.000 -0.056 0.000 1.013 115 A HN 0.728 nan 8.150 nan 0.000 0.493 116 D N 0.491 120.945 120.400 0.091 0.000 2.571 116 D HA 0.351 4.994 4.640 0.004 0.000 0.231 116 D C 0.332 176.735 176.300 0.171 0.000 1.133 116 D CA 1.645 55.773 54.000 0.213 0.000 0.862 116 D CB 0.585 41.454 40.800 0.115 0.000 1.179 116 D HN 0.746 nan 8.370 nan 0.000 0.474 117 A N 2.625 125.614 122.820 0.282 0.000 2.374 117 A HA 0.495 4.817 4.320 0.004 0.000 0.317 117 A C -0.257 177.503 177.584 0.293 0.000 1.094 117 A CA -0.828 51.358 52.037 0.247 0.000 0.765 117 A CB 1.236 20.397 19.000 0.268 0.000 1.268 117 A HN 0.398 nan 8.150 nan 0.000 0.438 118 K N 2.152 122.683 120.400 0.217 0.000 2.211 118 K HA 0.423 4.745 4.320 0.004 0.000 0.275 118 K C -2.580 174.162 176.600 0.236 0.000 1.024 118 K CA -1.445 54.969 56.287 0.212 0.000 0.887 118 K CB 0.934 33.508 32.500 0.124 0.000 1.084 118 K HN 0.417 nan 8.250 nan 0.000 0.463 119 P HA -0.015 nan 4.420 nan 0.000 0.271 119 P C -0.632 176.743 177.300 0.125 0.000 1.238 119 P CA -0.054 63.154 63.100 0.180 0.000 0.794 119 P CB 0.466 32.160 31.700 -0.011 0.000 0.959 120 T N 0.188 114.813 114.554 0.117 0.000 3.209 120 T HA 0.256 4.609 4.350 0.004 0.000 0.366 120 T C -0.359 174.403 174.700 0.103 0.000 1.293 120 T CA -0.407 61.754 62.100 0.101 0.000 1.417 120 T CB -0.054 68.879 68.868 0.110 0.000 1.013 120 T HN -0.002 nan 8.240 nan 0.000 0.572 121 V N 2.281 122.235 119.914 0.066 0.000 2.715 121 V HA 0.467 4.590 4.120 0.004 0.000 0.299 121 V C 0.563 176.719 176.094 0.104 0.000 1.054 121 V CA -0.029 62.311 62.300 0.065 0.000 1.077 121 V CB 1.270 33.088 31.823 -0.008 0.000 0.972 121 V HN 0.759 nan 8.190 nan 0.000 0.484 122 S N 3.523 119.329 115.700 0.177 0.000 2.541 122 S HA 0.711 5.183 4.470 0.004 0.000 0.280 122 S C -0.913 173.805 174.600 0.198 0.000 1.112 122 S CA -0.406 57.923 58.200 0.215 0.000 0.925 122 S CB 1.911 65.415 63.200 0.506 0.000 1.067 122 S HN 0.572 nan 8.310 nan 0.000 0.479 123 I N 2.533 123.092 120.570 -0.019 0.000 2.509 123 I HA 0.722 4.895 4.170 0.004 0.000 0.293 123 I C -1.940 174.025 176.117 -0.253 0.000 1.020 123 I CA -1.034 60.282 61.300 0.026 0.000 1.088 123 I CB 0.793 38.813 38.000 0.033 0.000 1.267 123 I HN 0.509 nan 8.210 nan 0.000 0.430 124 F N 7.790 127.745 119.950 0.008 0.000 2.556 124 F HA 0.669 5.199 4.527 0.004 0.000 0.314 124 F C -2.329 173.450 175.800 -0.035 0.000 1.106 124 F CA -1.658 56.330 58.000 -0.020 0.000 0.911 124 F CB 1.924 40.875 39.000 -0.080 0.000 1.190 124 F HN 0.291 nan 8.300 nan 0.000 0.448 125 P HA 0.352 nan 4.420 nan 0.000 0.283 125 P C -2.768 174.508 177.300 -0.041 0.000 1.271 125 P CA -2.336 60.771 63.100 0.012 0.000 0.841 125 P CB 1.071 32.814 31.700 0.072 0.000 1.122 126 P HA 0.079 nan 4.420 nan 0.000 0.259 126 P C 0.434 177.707 177.300 -0.044 0.000 1.635 126 P CA 0.377 63.370 63.100 -0.178 0.000 1.199 126 P CB -0.622 30.849 31.700 -0.382 0.000 1.850 127 S N 2.147 117.849 115.700 0.003 0.000 2.571 127 S HA -0.077 4.396 4.470 0.004 0.000 0.298 127 S C 1.843 176.461 174.600 0.031 0.000 1.280 127 S CA 0.483 58.704 58.200 0.036 0.000 1.052 127 S CB 0.193 63.421 63.200 0.046 0.000 0.799 127 S HN 0.521 nan 8.310 nan 0.000 0.501 128 S N 4.368 120.095 115.700 0.045 0.000 2.407 128 S HA -0.317 4.156 4.470 0.004 0.000 0.244 128 S C 1.426 176.044 174.600 0.030 0.000 1.077 128 S CA 2.048 60.274 58.200 0.043 0.000 1.159 128 S CB -1.232 61.993 63.200 0.041 0.000 1.045 128 S HN 0.854 nan 8.310 nan 0.000 0.438 129 E N 1.381 121.596 120.200 0.025 0.000 2.113 129 E HA -0.269 4.083 4.350 0.004 0.000 0.210 129 E C 2.311 178.917 176.600 0.011 0.000 1.040 129 E CA 2.054 58.464 56.400 0.017 0.000 0.847 129 E CB -0.547 29.162 29.700 0.015 0.000 0.755 129 E HN 0.860 nan 8.360 nan 0.000 0.459 130 Q N -0.225 119.577 119.800 0.004 0.000 2.079 130 Q HA -0.142 4.201 4.340 0.004 0.000 0.200 130 Q C 2.134 178.134 176.000 -0.001 0.000 0.974 130 Q CA 1.078 56.876 55.803 -0.009 0.000 0.840 130 Q CB -0.190 28.530 28.738 -0.030 0.000 0.898 130 Q HN 0.305 nan 8.270 nan 0.000 0.430 131 L N 0.735 121.966 121.223 0.013 0.000 2.261 131 L HA -0.019 4.323 4.340 0.004 0.000 0.216 131 L C 2.004 178.897 176.870 0.038 0.000 1.114 131 L CA 2.024 56.889 54.840 0.041 0.000 0.777 131 L CB -0.813 41.295 42.059 0.082 0.000 0.910 131 L HN 0.342 nan 8.230 nan 0.000 0.440 132 G N -1.576 107.240 108.800 0.027 0.000 2.535 132 G HA2 -0.131 3.831 3.960 0.004 0.000 0.218 132 G HA3 -0.131 3.831 3.960 0.004 0.000 0.218 132 G C 0.786 175.696 174.900 0.017 0.000 1.122 132 G CA 0.918 46.031 45.100 0.022 0.000 0.769 132 G HN 0.442 nan 8.290 nan 0.000 0.549 133 T N -0.631 113.931 114.554 0.014 0.000 2.862 133 T HA 0.465 4.817 4.350 0.004 0.000 0.276 133 T C 1.407 176.115 174.700 0.013 0.000 0.974 133 T CA 0.102 62.207 62.100 0.008 0.000 0.966 133 T CB 1.624 70.492 68.868 -0.000 0.000 1.072 133 T HN 0.008 nan 8.240 nan 0.000 0.538 134 G N 0.739 109.545 108.800 0.010 0.000 3.295 134 G HA2 0.347 4.310 3.960 0.004 0.000 0.231 134 G HA3 0.347 4.310 3.960 0.004 0.000 0.231 134 G C 0.275 175.183 174.900 0.014 0.000 1.277 134 G CA -0.067 45.041 45.100 0.013 0.000 1.013 134 G HN 0.774 nan 8.290 nan 0.000 0.509 135 S N -2.212 113.494 115.700 0.010 0.000 2.688 135 S HA 0.841 5.314 4.470 0.004 0.000 0.275 135 S C -0.946 173.645 174.600 -0.015 0.000 1.175 135 S CA -0.381 57.818 58.200 -0.002 0.000 0.818 135 S CB 2.163 65.350 63.200 -0.022 0.000 1.157 135 S HN 1.283 nan 8.310 nan 0.000 0.482 136 A N 1.094 123.876 122.820 -0.064 0.000 2.511 136 A HA 0.664 4.987 4.320 0.004 0.000 0.292 136 A C -0.476 176.948 177.584 -0.266 0.000 1.045 136 A CA -0.155 51.786 52.037 -0.160 0.000 0.870 136 A CB 0.543 19.441 19.000 -0.170 0.000 1.361 136 A HN 1.754 nan 8.150 nan 0.000 0.396 137 T N 0.494 114.895 114.554 -0.255 0.000 2.829 137 T HA 0.751 5.103 4.350 0.004 0.000 0.280 137 T C -0.493 174.015 174.700 -0.320 0.000 0.999 137 T CA -0.612 61.317 62.100 -0.286 0.000 0.983 137 T CB 0.887 69.644 68.868 -0.186 0.000 0.968 137 T HN 0.447 nan 8.240 nan 0.000 0.446 138 L N 3.120 124.088 121.223 -0.425 0.000 2.344 138 L HA 0.794 5.137 4.340 0.004 0.000 0.272 138 L C 0.217 176.985 176.870 -0.169 0.000 1.035 138 L CA -0.903 53.726 54.840 -0.352 0.000 0.807 138 L CB 1.785 43.517 42.059 -0.544 0.000 1.237 138 L HN 0.800 nan 8.230 nan 0.000 0.442 139 V N -1.465 118.453 119.914 0.007 0.000 2.914 139 V HA 0.786 4.909 4.120 0.004 0.000 0.314 139 V C -0.968 175.213 176.094 0.146 0.000 1.084 139 V CA -0.830 61.490 62.300 0.034 0.000 0.963 139 V CB 1.715 33.340 31.823 -0.331 0.000 1.025 139 V HN 0.914 nan 8.190 nan 0.000 0.432 140 c N 4.798 123.400 118.600 0.003 0.000 2.481 140 c HA 0.811 5.384 4.570 0.004 0.000 0.324 140 c C -1.291 172.738 174.090 -0.102 0.000 1.170 140 c CA -0.378 55.901 56.329 -0.084 0.000 1.361 140 c CB 0.611 42.881 42.510 -0.400 0.000 1.977 140 c HN 0.790 nan 8.230 nan 0.000 0.459 141 F N 5.436 125.445 119.950 0.098 0.000 2.361 141 F HA 0.452 4.982 4.527 0.004 0.000 0.364 141 F C 0.285 176.104 175.800 0.033 0.000 1.117 141 F CA -0.786 57.249 58.000 0.059 0.000 1.071 141 F CB 1.731 40.783 39.000 0.086 0.000 1.188 141 F HN 0.340 nan 8.300 nan 0.000 0.464 142 V N 4.767 124.801 119.914 0.201 0.000 2.270 142 V HA 0.259 4.382 4.120 0.004 0.000 0.263 142 V C 0.133 176.346 176.094 0.197 0.000 1.066 142 V CA -0.769 61.570 62.300 0.064 0.000 0.857 142 V CB -0.356 31.365 31.823 -0.169 0.000 1.099 142 V HN 0.686 nan 8.190 nan 0.000 0.476 143 N N 3.043 121.868 118.700 0.208 0.000 2.476 143 N HA 0.276 5.018 4.740 0.004 0.000 0.275 143 N C 0.308 175.998 175.510 0.300 0.000 1.190 143 N CA -0.782 52.399 53.050 0.219 0.000 0.977 143 N CB 0.405 38.953 38.487 0.101 0.000 1.200 143 N HN 0.612 nan 8.380 nan 0.000 0.515 144 N N -0.348 118.472 118.700 0.201 0.000 2.666 144 N HA -0.224 4.519 4.740 0.004 0.000 0.248 144 N C -0.970 174.653 175.510 0.189 0.000 1.118 144 N CA 0.938 54.075 53.050 0.146 0.000 0.722 144 N CB -1.490 37.056 38.487 0.099 0.000 1.050 144 N HN 0.390 nan 8.380 nan 0.000 0.550 145 F N -2.333 117.706 119.950 0.148 0.000 2.410 145 F HA 0.783 5.312 4.527 0.004 0.000 0.324 145 F C 0.052 176.045 175.800 0.320 0.000 1.093 145 F CA -1.343 56.771 58.000 0.191 0.000 1.028 145 F CB 0.924 39.956 39.000 0.053 0.000 1.309 145 F HN -0.031 nan 8.300 nan 0.000 0.499 146 Y N 1.262 121.780 120.300 0.363 0.000 2.465 146 Y HA 0.374 4.927 4.550 0.006 0.000 0.323 146 Y C -2.903 173.210 175.900 0.354 0.000 1.191 146 Y CA -2.178 56.058 58.100 0.228 0.000 1.082 146 Y CB 1.901 40.441 38.460 0.133 0.000 1.334 146 Y HN 0.499 nan 8.280 nan 0.000 0.449 147 P HA 0.130 nan 4.420 nan 0.000 0.302 147 P C -0.070 176.929 177.300 -0.502 0.000 1.301 147 P CA 0.035 62.556 63.100 -0.965 0.000 0.745 147 P CB 1.412 32.715 31.700 -0.660 0.000 1.331 148 K N -0.621 119.315 120.400 -0.774 0.000 2.007 148 K HA -0.053 4.270 4.320 0.004 0.000 0.206 148 K C 0.110 176.593 176.600 -0.194 0.000 1.047 148 K CA 0.881 56.731 56.287 -0.727 0.000 0.937 148 K CB -0.611 31.314 32.500 -0.958 0.000 0.718 148 K HN 0.377 nan 8.250 nan 0.000 0.438 149 D N 1.804 122.110 120.400 -0.156 0.000 2.570 149 D HA -0.042 4.600 4.640 0.004 0.000 0.243 149 D C 0.078 176.373 176.300 -0.009 0.000 1.171 149 D CA 0.993 54.959 54.000 -0.057 0.000 0.879 149 D CB 0.448 41.227 40.800 -0.036 0.000 1.143 149 D HN 0.298 nan 8.370 nan 0.000 0.511 150 I N 1.253 121.781 120.570 -0.069 0.000 3.021 150 I HA 0.245 4.418 4.170 0.004 0.000 0.305 150 I C -1.864 174.171 176.117 -0.137 0.000 1.434 150 I CA -0.816 60.389 61.300 -0.158 0.000 0.969 150 I CB 2.544 40.258 38.000 -0.475 0.000 1.328 150 I HN 0.131 nan 8.210 nan 0.000 0.486 151 N N 3.775 122.389 118.700 -0.143 0.000 2.352 151 N HA 0.639 5.382 4.740 0.004 0.000 0.291 151 N C -2.067 173.352 175.510 -0.152 0.000 1.040 151 N CA -0.324 52.657 53.050 -0.115 0.000 0.864 151 N CB 2.260 40.706 38.487 -0.068 0.000 1.440 151 N HN 0.313 nan 8.380 nan 0.000 0.483 152 V N 3.605 123.424 119.914 -0.158 0.000 2.448 152 V HA 0.517 4.640 4.120 0.004 0.000 0.295 152 V C -0.392 175.592 176.094 -0.184 0.000 1.025 152 V CA -0.599 61.575 62.300 -0.210 0.000 0.859 152 V CB 1.446 33.112 31.823 -0.261 0.000 0.988 152 V HN 0.608 nan 8.190 nan 0.000 0.431 153 K N 3.441 123.726 120.400 -0.192 0.000 2.371 153 K HA 0.494 4.817 4.320 0.004 0.000 0.251 153 K C -1.531 174.999 176.600 -0.117 0.000 0.934 153 K CA -0.584 55.641 56.287 -0.103 0.000 0.798 153 K CB 2.653 35.133 32.500 -0.032 0.000 1.204 153 K HN 0.553 nan 8.250 nan 0.000 0.427 154 W N 2.003 123.289 121.300 -0.025 0.000 2.417 154 W HA 0.301 4.962 4.660 0.003 0.000 0.317 154 W C 0.135 176.652 176.519 -0.003 0.000 1.121 154 W CA -0.668 56.664 57.345 -0.022 0.000 1.208 154 W CB 1.163 30.594 29.460 -0.048 0.000 1.253 154 W HN -0.011 nan 8.180 nan 0.000 0.533 155 K N 3.505 124.115 120.400 0.351 0.000 2.464 155 K HA 0.192 4.515 4.320 0.004 0.000 0.252 155 K C 0.544 177.280 176.600 0.227 0.000 1.000 155 K CA -0.305 56.109 56.287 0.212 0.000 0.951 155 K CB 1.249 33.836 32.500 0.146 0.000 1.183 155 K HN 0.347 nan 8.250 nan 0.000 0.445 156 V N 1.542 121.543 119.914 0.146 0.000 2.220 156 V HA -0.288 3.835 4.120 0.004 0.000 0.246 156 V C 1.078 177.193 176.094 0.034 0.000 1.049 156 V CA 1.932 64.302 62.300 0.117 0.000 1.003 156 V CB -0.039 31.750 31.823 -0.056 0.000 0.634 156 V HN 0.646 nan 8.190 nan 0.000 0.444 157 D N -1.300 119.083 120.400 -0.028 0.000 3.163 157 D HA 0.165 4.808 4.640 0.004 0.000 0.228 157 D C 1.800 178.119 176.300 0.031 0.000 1.521 157 D CA 1.017 55.027 54.000 0.016 0.000 1.334 157 D CB -0.614 40.182 40.800 -0.008 0.000 1.126 157 D HN 0.325 nan 8.370 nan 0.000 0.304 158 G N 1.109 109.918 108.800 0.015 0.000 2.770 158 G HA2 -0.034 3.928 3.960 0.004 0.000 0.212 158 G HA3 -0.034 3.928 3.960 0.004 0.000 0.212 158 G C 0.630 175.547 174.900 0.028 0.000 1.357 158 G CA 0.988 46.101 45.100 0.021 0.000 0.837 158 G HN 0.345 nan 8.290 nan 0.000 0.610 159 S N -1.147 114.568 115.700 0.025 0.000 2.709 159 S HA 0.645 5.117 4.470 0.004 0.000 0.302 159 S C -0.694 173.924 174.600 0.031 0.000 1.127 159 S CA -0.717 57.502 58.200 0.031 0.000 0.905 159 S CB 2.540 65.755 63.200 0.025 0.000 1.151 159 S HN 0.634 nan 8.310 nan 0.000 0.510 160 E N 0.612 120.836 120.200 0.040 0.000 2.445 160 E HA 0.510 4.863 4.350 0.004 0.000 0.273 160 E C -1.622 174.999 176.600 0.035 0.000 0.961 160 E CA -0.677 55.747 56.400 0.040 0.000 0.807 160 E CB 2.181 31.927 29.700 0.076 0.000 1.362 160 E HN 0.563 nan 8.360 nan 0.000 0.453 161 K N 0.620 121.037 120.400 0.028 0.000 2.400 161 K HA 0.355 4.677 4.320 0.004 0.000 0.246 161 K C -0.289 176.326 176.600 0.025 0.000 0.995 161 K CA -0.767 55.534 56.287 0.024 0.000 0.840 161 K CB 1.638 34.148 32.500 0.016 0.000 1.293 161 K HN 0.403 nan 8.250 nan 0.000 0.445 162 R N 2.656 123.170 120.500 0.024 0.000 4.576 162 R HA -0.007 4.335 4.340 0.004 0.000 0.185 162 R C -0.350 175.958 176.300 0.012 0.000 1.837 162 R CA 0.111 56.226 56.100 0.024 0.000 1.520 162 R CB -0.293 30.020 30.300 0.022 0.000 1.403 162 R HN 0.568 nan 8.270 nan 0.000 0.831 163 D N 0.512 120.914 120.400 0.002 0.000 2.188 163 D HA -0.027 4.616 4.640 0.004 0.000 0.239 163 D C 1.097 177.385 176.300 -0.021 0.000 1.059 163 D CA 1.069 55.062 54.000 -0.012 0.000 0.931 163 D CB 0.052 40.837 40.800 -0.025 0.000 1.011 163 D HN 0.544 nan 8.370 nan 0.000 0.424 164 G N 0.501 109.273 108.800 -0.046 0.000 4.044 164 G HA2 0.299 4.262 3.960 0.004 0.000 0.297 164 G HA3 0.299 4.262 3.960 0.004 0.000 0.297 164 G C -0.475 174.391 174.900 -0.056 0.000 1.101 164 G CA -0.118 44.950 45.100 -0.054 0.000 0.884 164 G HN 0.157 nan 8.290 nan 0.000 0.538 165 V N 1.143 121.047 119.914 -0.017 0.000 2.370 165 V HA 0.794 4.917 4.120 0.004 0.000 0.279 165 V C -1.112 175.027 176.094 0.075 0.000 1.029 165 V CA -0.538 61.791 62.300 0.048 0.000 0.870 165 V CB 1.173 33.087 31.823 0.151 0.000 0.984 165 V HN 0.087 nan 8.190 nan 0.000 0.451 166 L N 6.024 127.296 121.223 0.082 0.000 2.434 166 L HA 0.789 5.132 4.340 0.004 0.000 0.260 166 L C -0.611 176.309 176.870 0.083 0.000 0.983 166 L CA -0.197 54.683 54.840 0.067 0.000 0.820 166 L CB 2.400 44.482 42.059 0.039 0.000 1.361 166 L HN 0.863 nan 8.230 nan 0.000 0.410 167 Q N 0.139 119.980 119.800 0.069 0.000 2.648 167 Q HA 0.924 5.266 4.340 0.004 0.000 0.300 167 Q C -1.340 174.699 176.000 0.065 0.000 0.954 167 Q CA -0.950 54.898 55.803 0.074 0.000 0.757 167 Q CB 2.019 30.798 28.738 0.068 0.000 1.482 167 Q HN 0.505 nan 8.270 nan 0.000 0.437 168 S N -0.972 114.776 115.700 0.079 0.000 2.579 168 S HA 0.861 5.333 4.470 0.004 0.000 0.272 168 S C -0.765 173.894 174.600 0.099 0.000 1.141 168 S CA -0.346 57.900 58.200 0.076 0.000 0.843 168 S CB 1.288 64.527 63.200 0.066 0.000 1.122 168 S HN 1.483 nan 8.310 nan 0.000 0.468 169 V N -0.264 119.713 119.914 0.105 0.000 2.555 169 V HA 0.859 4.982 4.120 0.004 0.000 0.302 169 V C 0.470 176.635 176.094 0.118 0.000 1.038 169 V CA -0.355 62.032 62.300 0.145 0.000 0.887 169 V CB 0.664 32.598 31.823 0.185 0.000 0.991 169 V HN 1.206 nan 8.190 nan 0.000 0.434 170 T N 1.021 115.634 114.554 0.099 0.000 2.748 170 T HA 0.233 4.586 4.350 0.004 0.000 0.304 170 T C -0.018 174.683 174.700 0.002 0.000 1.041 170 T CA -0.391 61.727 62.100 0.030 0.000 1.033 170 T CB 0.395 69.253 68.868 -0.017 0.000 0.995 170 T HN 0.796 nan 8.240 nan 0.000 0.536 171 D N 0.810 121.175 120.400 -0.058 0.000 2.339 171 D HA 0.101 4.744 4.640 0.004 0.000 0.245 171 D C 0.437 176.551 176.300 -0.311 0.000 1.115 171 D CA -0.163 53.766 54.000 -0.117 0.000 0.917 171 D CB 0.691 41.448 40.800 -0.072 0.000 1.192 171 D HN 0.711 nan 8.370 nan 0.000 0.428 172 Q N 1.325 120.807 119.800 -0.529 0.000 2.308 172 Q HA -0.118 4.224 4.340 0.004 0.000 0.313 172 Q C -0.584 175.205 176.000 -0.352 0.000 1.075 172 Q CA 0.213 55.565 55.803 -0.751 0.000 0.995 172 Q CB 0.377 28.764 28.738 -0.586 0.000 1.107 172 Q HN 0.259 nan 8.270 nan 0.000 0.380 173 D N 1.946 122.166 120.400 -0.301 0.000 2.458 173 D HA -0.054 4.588 4.640 0.004 0.000 0.243 173 D C 0.738 176.973 176.300 -0.109 0.000 1.146 173 D CA 0.606 54.511 54.000 -0.159 0.000 0.877 173 D CB 0.927 41.656 40.800 -0.119 0.000 1.176 173 D HN 0.589 nan 8.370 nan 0.000 0.461 174 S N 3.510 119.166 115.700 -0.073 0.000 2.402 174 S HA -0.169 4.304 4.470 0.004 0.000 0.229 174 S C 1.646 176.228 174.600 -0.030 0.000 1.021 174 S CA 1.053 59.228 58.200 -0.040 0.000 0.974 174 S CB -0.118 63.067 63.200 -0.025 0.000 0.800 174 S HN 0.526 nan 8.310 nan 0.000 0.484 175 K N 0.991 121.370 120.400 -0.035 0.000 2.078 175 K HA -0.038 4.284 4.320 0.004 0.000 0.203 175 K C 1.013 177.594 176.600 -0.031 0.000 1.043 175 K CA 1.827 58.098 56.287 -0.026 0.000 0.960 175 K CB -0.353 32.134 32.500 -0.023 0.000 0.761 175 K HN 0.584 nan 8.250 nan 0.000 0.448 176 D N -1.307 119.069 120.400 -0.039 0.000 2.433 176 D HA 0.104 4.746 4.640 0.004 0.000 0.211 176 D C -0.340 175.927 176.300 -0.056 0.000 1.114 176 D CA -0.024 53.951 54.000 -0.041 0.000 0.837 176 D CB 0.621 41.405 40.800 -0.026 0.000 0.984 176 D HN 0.046 nan 8.370 nan 0.000 0.505 177 S N -0.642 115.019 115.700 -0.066 0.000 3.635 177 S HA -0.181 4.292 4.470 0.004 0.000 0.328 177 S C 0.401 174.992 174.600 -0.015 0.000 1.135 177 S CA 0.995 59.153 58.200 -0.070 0.000 0.942 177 S CB -2.643 60.516 63.200 -0.068 0.000 0.930 177 S HN 0.830 nan 8.310 nan 0.000 0.512 178 T N -1.677 112.852 114.554 -0.041 0.000 2.949 178 T HA 0.810 5.163 4.350 0.004 0.000 0.287 178 T C -0.146 174.461 174.700 -0.155 0.000 1.034 178 T CA -0.738 61.392 62.100 0.050 0.000 1.018 178 T CB 1.215 70.108 68.868 0.041 0.000 1.135 178 T HN 0.115 nan 8.240 nan 0.000 0.532 179 Y N -0.245 119.790 120.300 -0.441 0.000 2.679 179 Y HA 0.760 5.313 4.550 0.005 0.000 0.331 179 Y C 0.627 176.236 175.900 -0.486 0.000 1.183 179 Y CA -1.272 56.513 58.100 -0.524 0.000 1.290 179 Y CB 1.467 39.505 38.460 -0.704 0.000 1.489 179 Y HN 0.834 nan 8.280 nan 0.000 0.583 180 S N 0.559 116.279 115.700 0.034 0.000 2.548 180 S HA 0.469 4.942 4.470 0.004 0.000 0.278 180 S C -1.869 172.946 174.600 0.359 0.000 1.150 180 S CA -0.712 57.669 58.200 0.302 0.000 0.907 180 S CB 1.469 64.731 63.200 0.102 0.000 1.108 180 S HN 0.547 nan 8.310 nan 0.000 0.459 181 L N 2.109 123.565 121.223 0.388 0.000 2.346 181 L HA 0.843 5.186 4.340 0.004 0.000 0.274 181 L C -0.679 176.313 176.870 0.204 0.000 1.007 181 L CA -0.216 54.757 54.840 0.222 0.000 0.818 181 L CB 1.901 44.022 42.059 0.103 0.000 1.284 181 L HN 0.689 nan 8.230 nan 0.000 0.424 182 S N 2.686 118.506 115.700 0.200 0.000 2.774 182 S HA 0.419 4.892 4.470 0.004 0.000 0.297 182 S C -0.970 173.726 174.600 0.160 0.000 1.143 182 S CA -0.369 58.010 58.200 0.299 0.000 1.090 182 S CB 1.247 64.692 63.200 0.409 0.000 1.019 182 S HN 0.629 nan 8.310 nan 0.000 0.482 183 S N 3.435 119.192 115.700 0.093 0.000 2.451 183 S HA 0.774 5.246 4.470 0.004 0.000 0.301 183 S C -0.020 174.716 174.600 0.226 0.000 1.116 183 S CA -0.385 57.880 58.200 0.108 0.000 1.093 183 S CB 0.887 64.078 63.200 -0.015 0.000 1.017 183 S HN 0.902 nan 8.310 nan 0.000 0.482 184 T N 1.920 116.612 114.554 0.231 0.000 2.942 184 T HA 0.750 5.103 4.350 0.004 0.000 0.289 184 T C -1.011 173.748 174.700 0.098 0.000 1.044 184 T CA -0.862 61.330 62.100 0.154 0.000 1.023 184 T CB 1.417 70.302 68.868 0.028 0.000 1.123 184 T HN 0.408 nan 8.240 nan 0.000 0.512 185 L N 1.860 122.974 121.223 -0.182 0.000 2.529 185 L HA 0.489 4.832 4.340 0.004 0.000 0.258 185 L C -0.339 176.338 176.870 -0.322 0.000 1.032 185 L CA -0.313 54.294 54.840 -0.387 0.000 0.899 185 L CB 1.234 42.704 42.059 -0.982 0.000 1.174 185 L HN 0.860 nan 8.230 nan 0.000 0.458 186 S N 5.136 120.722 115.700 -0.190 0.000 2.498 186 S HA 0.592 5.064 4.470 0.004 0.000 0.281 186 S C -0.158 174.349 174.600 -0.154 0.000 1.265 186 S CA 0.086 58.196 58.200 -0.150 0.000 1.071 186 S CB -0.005 63.142 63.200 -0.088 0.000 0.894 186 S HN 0.501 nan 8.310 nan 0.000 0.491 187 L N 2.102 123.232 121.223 -0.155 0.000 2.409 187 L HA 0.471 4.813 4.340 0.004 0.000 0.255 187 L C 0.037 176.876 176.870 -0.052 0.000 1.027 187 L CA -0.898 53.878 54.840 -0.107 0.000 0.834 187 L CB 2.447 44.423 42.059 -0.139 0.000 1.426 187 L HN 0.423 nan 8.230 nan 0.000 0.411 188 T N -0.193 114.361 114.554 -0.000 0.000 2.913 188 T HA 0.087 4.439 4.350 0.004 0.000 0.287 188 T C 0.908 175.658 174.700 0.082 0.000 1.008 188 T CA -0.510 61.605 62.100 0.026 0.000 1.067 188 T CB 1.617 70.501 68.868 0.027 0.000 0.996 188 T HN 0.572 nan 8.240 nan 0.000 0.513 189 K N 0.945 121.396 120.400 0.084 0.000 2.281 189 K HA -0.115 4.208 4.320 0.004 0.000 0.203 189 K C 2.047 178.718 176.600 0.118 0.000 1.046 189 K CA 1.155 57.528 56.287 0.142 0.000 0.938 189 K CB -0.279 32.277 32.500 0.094 0.000 0.737 189 K HN 0.644 nan 8.250 nan 0.000 0.458 190 A N 1.440 124.305 122.820 0.074 0.000 1.874 190 A HA -0.100 4.222 4.320 0.004 0.000 0.214 190 A C 1.530 179.150 177.584 0.060 0.000 1.189 190 A CA 1.447 53.510 52.037 0.044 0.000 0.615 190 A CB -0.236 18.780 19.000 0.026 0.000 0.830 190 A HN 0.376 nan 8.150 nan 0.000 0.443 191 D N -1.567 118.889 120.400 0.093 0.000 2.269 191 D HA -0.104 4.539 4.640 0.004 0.000 0.208 191 D C 1.531 177.975 176.300 0.239 0.000 0.963 191 D CA 1.167 55.246 54.000 0.132 0.000 0.864 191 D CB -0.213 40.648 40.800 0.102 0.000 0.936 191 D HN 0.596 nan 8.370 nan 0.000 0.505 192 Y N 2.007 122.361 120.300 0.089 0.000 2.201 192 Y HA 0.014 4.567 4.550 0.004 0.000 0.292 192 Y C 1.607 177.606 175.900 0.165 0.000 1.119 192 Y CA 1.061 59.252 58.100 0.151 0.000 1.127 192 Y CB -0.173 38.325 38.460 0.062 0.000 1.019 192 Y HN -0.166 nan 8.280 nan 0.000 0.514 193 E N 0.410 120.477 120.200 -0.221 0.000 2.505 193 E HA -0.075 4.278 4.350 0.004 0.000 0.197 193 E C 1.690 178.171 176.600 -0.197 0.000 1.111 193 E CA 0.012 56.207 56.400 -0.341 0.000 0.887 193 E CB -0.040 29.537 29.700 -0.205 0.000 0.913 193 E HN 0.403 nan 8.360 nan 0.000 0.517 194 R N 0.222 120.647 120.500 -0.124 0.000 2.254 194 R HA 0.039 4.381 4.340 0.004 0.000 0.195 194 R C 0.373 176.424 176.300 -0.415 0.000 0.957 194 R CA 0.390 56.367 56.100 -0.206 0.000 1.024 194 R CB 0.448 30.661 30.300 -0.145 0.000 0.952 194 R HN 0.120 nan 8.270 nan 0.000 0.484 195 H N -1.701 117.306 119.070 -0.105 0.000 2.834 195 H HA 0.163 4.722 4.556 0.005 0.000 0.369 195 H C -0.343 174.790 175.328 -0.324 0.000 1.174 195 H CA -0.700 55.238 56.048 -0.184 0.000 1.165 195 H CB 2.092 31.756 29.762 -0.162 0.000 1.820 195 H HN -0.068 nan 8.280 nan 0.000 0.558 196 N N 0.141 118.716 118.700 -0.209 0.000 2.433 196 N HA 0.056 4.799 4.740 0.004 0.000 0.213 196 N C -0.403 174.908 175.510 -0.331 0.000 1.032 196 N CA 0.388 53.295 53.050 -0.238 0.000 1.047 196 N CB 0.193 38.598 38.487 -0.138 0.000 1.293 196 N HN 0.257 nan 8.380 nan 0.000 0.524 197 L N 0.457 121.507 121.223 -0.288 0.000 2.343 197 L HA 0.371 4.713 4.340 0.004 0.000 0.275 197 L C -1.085 175.594 176.870 -0.318 0.000 1.056 197 L CA -0.320 54.390 54.840 -0.216 0.000 0.804 197 L CB 1.004 43.020 42.059 -0.073 0.000 1.203 197 L HN 0.240 nan 8.230 nan 0.000 0.440 198 Y N -0.401 119.956 120.300 0.096 0.000 2.462 198 Y HA 0.643 5.196 4.550 0.004 0.000 0.346 198 Y C 0.189 176.186 175.900 0.162 0.000 0.976 198 Y CA -0.960 57.211 58.100 0.118 0.000 1.044 198 Y CB 2.490 41.014 38.460 0.107 0.000 1.230 198 Y HN 0.593 nan 8.280 nan 0.000 0.455 199 T N -0.843 113.942 114.554 0.385 0.000 2.893 199 T HA 0.471 4.823 4.350 0.004 0.000 0.291 199 T C -1.273 173.596 174.700 0.282 0.000 1.028 199 T CA -0.771 61.488 62.100 0.265 0.000 0.995 199 T CB 1.334 70.289 68.868 0.145 0.000 1.051 199 T HN 0.782 nan 8.240 nan 0.000 0.470 200 c N 3.407 122.046 118.600 0.064 0.000 2.281 200 c HA 0.667 5.240 4.570 0.004 0.000 0.325 200 c C 0.132 174.101 174.090 -0.202 0.000 1.282 200 c CA -0.389 55.768 56.329 -0.287 0.000 1.640 200 c CB -0.614 41.582 42.510 -0.524 0.000 2.288 200 c HN 1.102 nan 8.230 nan 0.000 0.507 201 E N 4.441 124.514 120.200 -0.211 0.000 2.175 201 E HA 0.665 5.017 4.350 0.004 0.000 0.278 201 E C -1.374 175.119 176.600 -0.178 0.000 0.969 201 E CA -0.415 55.902 56.400 -0.138 0.000 0.796 201 E CB 1.365 31.022 29.700 -0.072 0.000 1.104 201 E HN 0.615 nan 8.360 nan 0.000 0.395 202 V N 3.501 123.331 119.914 -0.140 0.000 2.656 202 V HA 0.457 4.579 4.120 0.004 0.000 0.307 202 V C -0.474 175.563 176.094 -0.095 0.000 1.051 202 V CA -0.718 61.490 62.300 -0.153 0.000 0.893 202 V CB 2.033 33.753 31.823 -0.172 0.000 0.999 202 V HN 0.884 nan 8.190 nan 0.000 0.426 203 T N 0.573 115.073 114.554 -0.091 0.000 2.890 203 T HA 0.626 4.979 4.350 0.004 0.000 0.295 203 T C -0.932 173.780 174.700 0.020 0.000 0.993 203 T CA -0.547 61.534 62.100 -0.032 0.000 0.979 203 T CB 0.929 69.778 68.868 -0.031 0.000 0.967 203 T HN 0.834 nan 8.240 nan 0.000 0.441 204 H N 1.643 120.663 119.070 -0.084 0.000 2.895 204 H HA 0.408 4.967 4.556 0.004 0.000 0.373 204 H C 0.833 176.143 175.328 -0.030 0.000 1.174 204 H CA -0.979 55.027 56.048 -0.071 0.000 1.144 204 H CB 2.343 32.051 29.762 -0.089 0.000 1.793 204 H HN 0.674 nan 8.280 nan 0.000 0.551 205 K N 1.404 121.676 120.400 -0.214 0.000 2.281 205 K HA -0.119 4.204 4.320 0.004 0.000 0.203 205 K C 0.740 177.169 176.600 -0.286 0.000 1.046 205 K CA 1.762 57.907 56.287 -0.238 0.000 0.938 205 K CB 0.089 32.462 32.500 -0.212 0.000 0.737 205 K HN 0.557 nan 8.250 nan 0.000 0.458 206 T N 0.118 114.386 114.554 -0.477 0.000 2.411 206 T HA -0.154 4.199 4.350 0.004 0.000 0.240 206 T C 1.033 175.682 174.700 -0.086 0.000 1.311 206 T CA 1.300 63.268 62.100 -0.221 0.000 1.306 206 T CB -0.333 68.481 68.868 -0.090 0.000 0.872 206 T HN 0.239 nan 8.240 nan 0.000 0.390 207 S N 1.117 116.796 115.700 -0.034 0.000 2.632 207 S HA 0.281 4.754 4.470 0.004 0.000 0.271 207 S C 0.216 174.806 174.600 -0.015 0.000 1.260 207 S CA -0.753 57.439 58.200 -0.013 0.000 1.010 207 S CB 0.568 63.772 63.200 0.006 0.000 0.965 207 S HN 0.602 nan 8.310 nan 0.000 0.534 208 T N 2.150 116.697 114.554 -0.011 0.000 3.416 208 T HA 0.427 4.779 4.350 0.004 0.000 0.247 208 T C 0.753 175.450 174.700 -0.006 0.000 0.973 208 T CA 0.059 62.153 62.100 -0.010 0.000 1.166 208 T CB -0.864 67.999 68.868 -0.008 0.000 1.040 208 T HN 1.474 nan 8.240 nan 0.000 0.746 209 A N 1.604 124.421 122.820 -0.004 0.000 2.550 209 A HA 0.027 4.349 4.320 0.004 0.000 0.298 209 A C 1.037 178.618 177.584 -0.005 0.000 1.485 209 A CA 0.545 52.579 52.037 -0.005 0.000 0.780 209 A CB -1.882 17.114 19.000 -0.006 0.000 1.045 209 A HN 1.972 nan 8.150 nan 0.000 0.423 210 A N -0.348 122.470 122.820 -0.002 0.000 3.064 210 A HA 0.644 4.966 4.320 0.004 0.000 0.339 210 A C -0.281 177.302 177.584 -0.002 0.000 1.078 210 A CA 0.285 52.321 52.037 -0.002 0.000 0.869 210 A CB 0.053 19.054 19.000 0.001 0.000 1.067 210 A HN 1.767 nan 8.150 nan 0.000 0.480 211 I N 0.497 121.061 120.570 -0.011 0.000 2.667 211 I HA 0.595 4.768 4.170 0.004 0.000 0.288 211 I C -1.802 174.297 176.117 -0.030 0.000 1.267 211 I CA -0.346 60.944 61.300 -0.016 0.000 1.055 211 I CB 1.999 39.989 38.000 -0.016 0.000 1.294 211 I HN 0.151 nan 8.210 nan 0.000 0.429 212 V N 7.023 126.924 119.914 -0.022 0.000 3.000 212 V HA 0.540 4.663 4.120 0.004 0.000 0.300 212 V C -0.915 175.172 176.094 -0.011 0.000 1.251 212 V CA -0.910 61.374 62.300 -0.026 0.000 0.972 212 V CB 2.561 34.377 31.823 -0.011 0.000 1.065 212 V HN 0.587 nan 8.190 nan 0.000 0.431 213 K N 2.084 122.478 120.400 -0.011 0.000 2.507 213 K HA 0.710 5.033 4.320 0.004 0.000 0.252 213 K C -1.095 175.525 176.600 0.034 0.000 0.943 213 K CA -0.537 55.753 56.287 0.004 0.000 0.808 213 K CB 2.384 34.880 32.500 -0.005 0.000 1.142 213 K HN 0.731 nan 8.250 nan 0.000 0.426 214 T N 2.892 117.473 114.554 0.044 0.000 2.856 214 T HA 0.393 4.745 4.350 0.004 0.000 0.283 214 T C -1.044 173.692 174.700 0.061 0.000 1.008 214 T CA -0.687 61.461 62.100 0.079 0.000 0.997 214 T CB 1.169 70.082 68.868 0.076 0.000 0.992 214 T HN 0.142 nan 8.240 nan 0.000 0.454 215 L N 3.503 124.781 121.223 0.091 0.000 2.346 215 L HA 0.580 4.923 4.340 0.004 0.000 0.276 215 L C -0.246 176.677 176.870 0.088 0.000 1.006 215 L CA -0.751 54.129 54.840 0.067 0.000 0.817 215 L CB 1.602 43.698 42.059 0.061 0.000 1.272 215 L HN 0.676 nan 8.230 nan 0.000 0.421 216 N N 3.546 122.279 118.700 0.054 0.000 2.455 216 N HA 0.293 5.035 4.740 0.004 0.000 0.280 216 N C -0.013 175.528 175.510 0.051 0.000 1.055 216 N CA -0.335 52.739 53.050 0.040 0.000 0.961 216 N CB 1.375 39.870 38.487 0.014 0.000 1.121 216 N HN 0.609 nan 8.380 nan 0.000 0.476 217 R N 0.000 120.525 120.500 0.042 0.000 2.786 217 R HA 0.000 4.343 4.340 0.004 0.000 0.208 217 R CA 0.000 56.127 56.100 0.045 0.000 0.921 217 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535