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 1w0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 1 G C 0.000 174.737 174.900 -0.271 0.000 0.946 1 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 2 S N 0.440 115.906 115.700 -0.389 0.000 2.565 2 S HA 0.827 5.312 4.470 0.025 0.000 0.290 2 S C -0.919 173.324 174.600 -0.595 0.000 1.150 2 S CA -0.592 57.409 58.200 -0.332 0.000 1.058 2 S CB 1.125 64.233 63.200 -0.152 0.000 1.032 2 S HN 0.560 nan 8.310 nan 0.000 0.510 3 H N 0.310 119.396 119.070 0.026 0.000 2.985 3 H HA 0.649 5.220 4.556 0.026 0.000 0.360 3 H C -0.732 174.636 175.328 0.066 0.000 1.221 3 H CA -0.696 55.377 56.048 0.041 0.000 1.121 3 H CB 1.956 31.735 29.762 0.028 0.000 1.854 3 H HN 0.718 nan 8.280 nan 0.000 0.551 4 S N 0.755 116.591 115.700 0.227 0.000 2.569 4 S HA 0.659 5.144 4.470 0.025 0.000 0.280 4 S C -0.575 174.147 174.600 0.203 0.000 1.111 4 S CA -0.957 57.356 58.200 0.188 0.000 0.887 4 S CB 2.793 66.078 63.200 0.142 0.000 1.095 4 S HN 0.590 nan 8.310 nan 0.000 0.476 5 M N 2.154 121.877 119.600 0.206 0.000 2.326 5 M HA 0.634 5.129 4.480 0.025 0.000 0.306 5 M C -1.602 174.790 176.300 0.153 0.000 1.054 5 M CA -0.347 55.090 55.300 0.228 0.000 0.922 5 M CB 1.494 34.273 32.600 0.297 0.000 1.632 5 M HN 0.737 nan 8.290 nan 0.000 0.436 6 R N 3.766 124.288 120.500 0.037 0.000 2.574 6 R HA 0.400 4.755 4.340 0.025 0.000 0.288 6 R C -2.143 173.866 176.300 -0.485 0.000 1.004 6 R CA -0.563 55.394 56.100 -0.238 0.000 0.895 6 R CB 1.828 31.917 30.300 -0.353 0.000 1.191 6 R HN 0.719 nan 8.270 nan 0.000 0.444 7 Y N 2.094 122.049 120.300 -0.575 0.000 2.335 7 Y HA 0.455 5.019 4.550 0.024 0.000 0.338 7 Y C -0.159 175.191 175.900 -0.916 0.000 0.977 7 Y CA -0.467 57.235 58.100 -0.664 0.000 1.114 7 Y CB 1.269 39.260 38.460 -0.782 0.000 1.182 7 Y HN 0.369 nan 8.280 nan 0.000 0.463 8 F N 2.374 122.113 119.950 -0.351 0.000 2.469 8 F HA 0.541 5.082 4.527 0.024 0.000 0.332 8 F C -0.468 175.025 175.800 -0.512 0.000 1.103 8 F CA -0.861 56.967 58.000 -0.287 0.000 0.979 8 F CB 1.283 40.211 39.000 -0.120 0.000 1.137 8 F HN 0.473 nan 8.300 nan 0.000 0.463 9 H N -0.436 118.717 119.070 0.138 0.000 2.771 9 H HA 0.629 5.199 4.556 0.024 0.000 0.361 9 H C -1.054 174.324 175.328 0.084 0.000 1.108 9 H CA -1.068 55.014 56.048 0.056 0.000 1.201 9 H CB 1.918 31.791 29.762 0.185 0.000 1.681 9 H HN 0.441 nan 8.280 nan 0.000 0.534 10 T N 2.092 116.718 114.554 0.121 0.000 2.937 10 T HA 0.479 4.844 4.350 0.025 0.000 0.297 10 T C -0.487 174.326 174.700 0.188 0.000 0.991 10 T CA -0.810 61.376 62.100 0.143 0.000 0.990 10 T CB 1.148 70.058 68.868 0.071 0.000 0.991 10 T HN 0.529 nan 8.240 nan 0.000 0.440 11 S N 2.057 117.919 115.700 0.271 0.000 2.454 11 S HA 0.700 5.185 4.470 0.025 0.000 0.306 11 S C -0.431 174.283 174.600 0.190 0.000 1.100 11 S CA -0.709 57.661 58.200 0.284 0.000 1.087 11 S CB 1.338 64.733 63.200 0.325 0.000 1.019 11 S HN 0.527 nan 8.310 nan 0.000 0.480 12 V N 3.324 123.331 119.914 0.154 0.000 2.443 12 V HA 0.426 4.561 4.120 0.025 0.000 0.293 12 V C 0.236 176.393 176.094 0.104 0.000 1.021 12 V CA -0.872 61.494 62.300 0.110 0.000 0.848 12 V CB 1.556 33.422 31.823 0.070 0.000 0.998 12 V HN 0.976 nan 8.190 nan 0.000 0.424 13 S N 4.969 120.736 115.700 0.111 0.000 2.592 13 S HA 0.623 5.108 4.470 0.025 0.000 0.271 13 S C 0.136 174.773 174.600 0.061 0.000 1.326 13 S CA -0.673 57.586 58.200 0.098 0.000 1.024 13 S CB 0.703 63.983 63.200 0.134 0.000 0.921 13 S HN 0.931 nan 8.310 nan 0.000 0.527 14 R N -0.291 120.240 120.500 0.051 0.000 2.734 14 R HA 0.360 4.715 4.340 0.025 0.000 0.242 14 R C -3.430 172.888 176.300 0.029 0.000 1.617 14 R CA -1.494 54.624 56.100 0.030 0.000 1.572 14 R CB -0.185 30.131 30.300 0.026 0.000 1.477 14 R HN 0.351 nan 8.270 nan 0.000 0.707 15 P HA 0.070 nan 4.420 nan 0.000 0.265 15 P C 0.928 178.240 177.300 0.020 0.000 1.193 15 P CA 1.515 64.633 63.100 0.031 0.000 0.765 15 P CB 0.994 32.717 31.700 0.038 0.000 0.823 16 G N 2.877 111.688 108.800 0.019 0.000 2.199 16 G HA2 -0.281 3.694 3.960 0.025 0.000 0.254 16 G HA3 -0.281 3.694 3.960 0.025 0.000 0.254 16 G C 0.515 175.422 174.900 0.012 0.000 0.982 16 G CA -0.254 44.854 45.100 0.014 0.000 0.632 16 G HN 0.585 nan 8.290 nan 0.000 0.529 17 R N -0.081 120.428 120.500 0.015 0.000 2.661 17 R HA 0.500 4.855 4.340 0.025 0.000 0.429 17 R C 0.963 177.275 176.300 0.019 0.000 1.044 17 R CA 0.301 56.410 56.100 0.014 0.000 1.065 17 R CB 0.715 31.022 30.300 0.012 0.000 1.377 17 R HN 1.543 nan 8.270 nan 0.000 0.600 18 G N 1.132 109.944 108.800 0.021 0.000 2.660 18 G HA2 -0.218 3.757 3.960 0.025 0.000 0.215 18 G HA3 -0.218 3.757 3.960 0.025 0.000 0.215 18 G C -0.646 174.273 174.900 0.032 0.000 1.345 18 G CA -0.820 44.294 45.100 0.024 0.000 0.877 18 G HN 0.149 nan 8.290 nan 0.000 0.549 19 E N 0.973 121.195 120.200 0.036 0.000 2.371 19 E HA 0.413 4.777 4.350 0.025 0.000 0.257 19 E C -2.042 174.595 176.600 0.062 0.000 1.134 19 E CA -1.315 55.111 56.400 0.045 0.000 0.919 19 E CB 0.159 29.884 29.700 0.042 0.000 1.025 19 E HN 0.264 nan 8.360 nan 0.000 0.438 20 P HA 0.011 nan 4.420 nan 0.000 0.264 20 P C -0.168 177.214 177.300 0.136 0.000 1.193 20 P CA 0.312 63.473 63.100 0.102 0.000 0.763 20 P CB 0.372 32.140 31.700 0.113 0.000 0.810 21 R N 3.440 124.019 120.500 0.132 0.000 2.389 21 R HA 0.304 4.659 4.340 0.025 0.000 0.295 21 R C -1.055 175.392 176.300 0.246 0.000 1.075 21 R CA -0.244 55.949 56.100 0.155 0.000 1.005 21 R CB -0.015 30.340 30.300 0.091 0.000 0.987 21 R HN 0.337 nan 8.270 nan 0.000 0.452 22 F N 6.632 126.652 119.950 0.117 0.000 2.427 22 F HA 0.487 5.028 4.527 0.024 0.000 0.348 22 F C -1.193 174.726 175.800 0.199 0.000 1.125 22 F CA -0.937 57.163 58.000 0.168 0.000 0.989 22 F CB 0.837 39.962 39.000 0.208 0.000 1.165 22 F HN 0.357 nan 8.300 nan 0.000 0.442 23 I N 5.348 125.672 120.570 -0.409 0.000 2.466 23 I HA 0.355 4.540 4.170 0.025 0.000 0.289 23 I C -0.494 175.330 176.117 -0.488 0.000 1.026 23 I CA -0.550 60.545 61.300 -0.341 0.000 1.078 23 I CB 2.289 40.209 38.000 -0.133 0.000 1.249 23 I HN 0.567 nan 8.210 nan 0.000 0.429 24 T N 6.270 120.593 114.554 -0.385 0.000 2.893 24 T HA 0.760 5.125 4.350 0.025 0.000 0.293 24 T C -1.087 173.561 174.700 -0.088 0.000 1.027 24 T CA -0.511 61.428 62.100 -0.268 0.000 0.988 24 T CB 1.391 70.092 68.868 -0.279 0.000 1.043 24 T HN 0.417 nan 8.240 nan 0.000 0.461 25 V N 1.616 121.506 119.914 -0.041 0.000 2.876 25 V HA 1.026 5.161 4.120 0.025 0.000 0.312 25 V C 0.148 176.251 176.094 0.014 0.000 1.085 25 V CA -0.759 61.532 62.300 -0.016 0.000 0.945 25 V CB 1.616 33.453 31.823 0.023 0.000 1.017 25 V HN 1.098 nan 8.190 nan 0.000 0.428 26 G N 1.978 110.616 108.800 -0.269 0.000 2.416 26 G HA2 0.698 4.673 3.960 0.025 0.000 0.329 26 G HA3 0.698 4.673 3.960 0.025 0.000 0.329 26 G C -1.882 172.806 174.900 -0.353 0.000 1.173 26 G CA -0.632 44.118 45.100 -0.583 0.000 0.929 26 G HN 0.699 nan 8.290 nan 0.000 0.475 27 Y N 0.222 120.573 120.300 0.084 0.000 2.477 27 Y HA 0.491 5.057 4.550 0.026 0.000 0.347 27 Y C -0.170 176.012 175.900 0.469 0.000 0.981 27 Y CA -0.735 57.599 58.100 0.390 0.000 1.033 27 Y CB 2.928 41.582 38.460 0.324 0.000 1.245 27 Y HN 0.371 nan 8.280 nan 0.000 0.455 28 V N 4.435 124.698 119.914 0.581 0.000 2.384 28 V HA 0.299 4.433 4.120 0.025 0.000 0.287 28 V C -0.283 176.040 176.094 0.382 0.000 1.020 28 V CA -0.725 61.777 62.300 0.336 0.000 0.850 28 V CB 0.856 32.732 31.823 0.088 0.000 0.987 28 V HN 0.982 nan 8.190 nan 0.000 0.436 29 D N 3.480 124.073 120.400 0.320 0.000 3.608 29 D HA -0.234 4.421 4.640 0.025 0.000 0.152 29 D C 0.481 176.989 176.300 0.345 0.000 0.971 29 D CA 1.761 55.933 54.000 0.287 0.000 1.072 29 D CB -0.327 40.663 40.800 0.317 0.000 0.507 29 D HN 0.709 nan 8.370 nan 0.000 0.520 30 D N 0.518 121.156 120.400 0.396 0.000 2.427 30 D HA 0.164 4.818 4.640 0.025 0.000 0.224 30 D C -0.325 176.426 176.300 0.753 0.000 1.157 30 D CA 0.355 54.654 54.000 0.498 0.000 0.828 30 D CB 0.158 41.147 40.800 0.315 0.000 0.974 30 D HN 0.040 nan 8.370 nan 0.000 0.498 31 T N 1.443 116.412 114.554 0.691 0.000 2.772 31 T HA 0.277 4.642 4.350 0.025 0.000 0.288 31 T C 0.069 174.967 174.700 0.328 0.000 0.994 31 T CA -0.618 61.783 62.100 0.501 0.000 0.951 31 T CB 1.678 70.826 68.868 0.467 0.000 0.933 31 T HN -0.005 nan 8.240 nan 0.000 0.447 32 L N 5.067 126.259 121.223 -0.051 0.000 2.455 32 L HA 0.348 4.703 4.340 0.025 0.000 0.272 32 L C 0.413 177.216 176.870 -0.111 0.000 1.174 32 L CA 0.381 54.908 54.840 -0.521 0.000 0.869 32 L CB -0.065 41.645 42.059 -0.582 0.000 1.130 32 L HN 0.742 nan 8.230 nan 0.000 0.474 33 F N 4.684 124.462 119.950 -0.286 0.000 2.778 33 F HA 0.504 5.045 4.527 0.023 0.000 0.314 33 F C -0.229 175.457 175.800 -0.191 0.000 1.073 33 F CA -0.004 57.805 58.000 -0.317 0.000 1.218 33 F CB -0.270 38.461 39.000 -0.448 0.000 1.037 33 F HN 0.199 nan 8.300 nan 0.000 0.594 34 V N 0.561 120.090 119.914 -0.642 0.000 3.049 34 V HA 0.920 5.055 4.120 0.025 0.000 0.309 34 V C -1.027 174.943 176.094 -0.207 0.000 1.148 34 V CA -1.079 61.033 62.300 -0.313 0.000 0.990 34 V CB 1.888 33.557 31.823 -0.256 0.000 1.039 34 V HN 0.600 nan 8.190 nan 0.000 0.430 35 R N 1.850 122.323 120.500 -0.045 0.000 2.764 35 R HA 0.898 5.252 4.340 0.025 0.000 0.270 35 R C -1.870 174.512 176.300 0.138 0.000 1.014 35 R CA -0.674 55.426 56.100 -0.000 0.000 0.904 35 R CB 1.640 31.903 30.300 -0.062 0.000 1.236 35 R HN 1.119 nan 8.270 nan 0.000 0.466 36 F N 0.962 120.885 119.950 -0.046 0.000 2.622 36 F HA 0.492 5.032 4.527 0.023 0.000 0.318 36 F C -1.961 173.814 175.800 -0.042 0.000 1.135 36 F CA -0.583 57.416 58.000 -0.002 0.000 1.015 36 F CB 2.340 41.383 39.000 0.072 0.000 1.275 36 F HN 0.739 nan 8.300 nan 0.000 0.457 37 D N 2.590 122.692 120.400 -0.497 0.000 2.863 37 D HA 0.225 4.880 4.640 0.025 0.000 0.245 37 D C 0.349 176.397 176.300 -0.421 0.000 1.211 37 D CA 0.042 53.869 54.000 -0.288 0.000 0.888 37 D CB 2.324 43.012 40.800 -0.187 0.000 1.483 37 D HN 0.505 nan 8.370 nan 0.000 0.533 38 S N 2.319 117.971 115.700 -0.080 0.000 2.481 38 S HA -0.088 4.397 4.470 0.025 0.000 0.231 38 S C 0.839 175.421 174.600 -0.029 0.000 0.996 38 S CA 0.588 58.801 58.200 0.023 0.000 0.942 38 S CB 0.126 63.510 63.200 0.306 0.000 0.768 38 S HN 0.362 nan 8.310 nan 0.000 0.520 39 D N 2.052 122.426 120.400 -0.044 0.000 2.340 39 D HA 0.420 5.074 4.640 0.025 0.000 0.220 39 D C 0.678 176.933 176.300 -0.074 0.000 1.039 39 D CA 0.273 54.249 54.000 -0.040 0.000 0.866 39 D CB 0.268 41.056 40.800 -0.021 0.000 0.913 39 D HN 0.595 nan 8.370 nan 0.000 0.523 40 A N 0.348 123.090 122.820 -0.131 0.000 2.407 40 A HA 0.470 4.805 4.320 0.025 0.000 0.248 40 A C 1.674 179.199 177.584 -0.098 0.000 1.082 40 A CA 0.309 52.267 52.037 -0.132 0.000 0.785 40 A CB 0.640 19.521 19.000 -0.198 0.000 1.020 40 A HN 0.148 nan 8.150 nan 0.000 0.489 41 A N 1.585 124.360 122.820 -0.075 0.000 1.892 41 A HA 0.021 4.356 4.320 0.025 0.000 0.218 41 A C 1.258 178.812 177.584 -0.050 0.000 1.188 41 A CA 2.061 54.066 52.037 -0.052 0.000 0.631 41 A CB -0.378 18.595 19.000 -0.045 0.000 0.822 41 A HN 0.974 nan 8.150 nan 0.000 0.447 42 S N 0.853 116.515 115.700 -0.064 0.000 2.252 42 S HA 0.451 4.936 4.470 0.025 0.000 0.187 42 S C -2.902 171.651 174.600 -0.079 0.000 1.587 42 S CA -1.024 57.147 58.200 -0.049 0.000 1.215 42 S CB 0.955 64.134 63.200 -0.034 0.000 1.085 42 S HN 0.196 nan 8.310 nan 0.000 0.466 43 P HA 0.212 nan 4.420 nan 0.000 0.267 43 P C -0.169 177.097 177.300 -0.057 0.000 1.209 43 P CA 0.009 62.935 63.100 -0.290 0.000 0.763 43 P CB 0.336 31.814 31.700 -0.370 0.000 0.816 44 R N 0.776 121.239 120.500 -0.063 0.000 2.663 44 R HA 0.461 4.816 4.340 0.025 0.000 0.267 44 R C -1.070 175.462 176.300 0.386 0.000 1.038 44 R CA -1.132 55.138 56.100 0.282 0.000 0.886 44 R CB 0.913 31.293 30.300 0.134 0.000 1.249 44 R HN 0.147 nan 8.270 nan 0.000 0.463 45 E N 1.562 122.071 120.200 0.516 0.000 2.417 45 E HA 0.009 4.373 4.350 0.025 0.000 0.261 45 E C -0.991 175.775 176.600 0.276 0.000 1.000 45 E CA 0.578 57.243 56.400 0.443 0.000 0.919 45 E CB 0.691 30.653 29.700 0.437 0.000 0.955 45 E HN 0.449 nan 8.360 nan 0.000 0.455 46 E N 5.293 125.573 120.200 0.133 0.000 2.238 46 E HA 0.336 4.701 4.350 0.025 0.000 0.267 46 E C -2.282 174.253 176.600 -0.108 0.000 0.887 46 E CA -2.503 53.824 56.400 -0.122 0.000 0.769 46 E CB 1.618 31.250 29.700 -0.114 0.000 1.187 46 E HN 0.472 nan 8.360 nan 0.000 0.416 47 P HA 0.103 nan 4.420 nan 0.000 0.271 47 P C -0.176 177.046 177.300 -0.129 0.000 1.218 47 P CA -0.175 62.859 63.100 -0.110 0.000 0.780 47 P CB 0.916 32.488 31.700 -0.214 0.000 0.901 48 R N 0.314 120.733 120.500 -0.134 0.000 2.538 48 R HA 0.488 4.843 4.340 0.025 0.000 0.372 48 R C -0.046 176.138 176.300 -0.193 0.000 0.950 48 R CA -0.173 55.833 56.100 -0.158 0.000 1.168 48 R CB 0.844 31.048 30.300 -0.160 0.000 1.542 48 R HN 0.580 nan 8.270 nan 0.000 0.536 49 A N 0.686 123.322 122.820 -0.307 0.000 2.539 49 A HA 0.644 4.978 4.320 0.025 0.000 0.296 49 A C -2.267 175.028 177.584 -0.482 0.000 1.073 49 A CA -1.198 50.573 52.037 -0.443 0.000 0.700 49 A CB 1.840 20.376 19.000 -0.774 0.000 1.296 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.102 nan 4.420 nan 0.000 0.218 50 P C 1.281 178.524 177.300 -0.095 0.000 1.149 50 P CA 1.396 64.413 63.100 -0.138 0.000 0.817 50 P CB -0.061 31.636 31.700 -0.006 0.000 0.785 51 W N -1.419 119.894 121.300 0.021 0.000 2.678 51 W HA 0.158 4.832 4.660 0.024 0.000 0.256 51 W C 1.071 177.605 176.519 0.025 0.000 1.280 51 W CA -0.083 57.271 57.345 0.014 0.000 1.345 51 W CB -1.189 28.265 29.460 -0.012 0.000 1.118 51 W HN -0.113 nan 8.180 nan 0.000 0.629 52 I N 1.603 121.986 120.570 -0.311 0.000 3.419 52 I HA -0.020 4.165 4.170 0.025 0.000 0.286 52 I C 2.161 178.362 176.117 0.140 0.000 1.268 52 I CA 0.859 62.085 61.300 -0.124 0.000 1.414 52 I CB -0.336 37.500 38.000 -0.274 0.000 1.074 52 I HN -0.128 nan 8.210 nan 0.000 0.457 53 E N 0.185 120.449 120.200 0.107 0.000 2.204 53 E HA -0.261 4.104 4.350 0.025 0.000 0.194 53 E C 1.904 178.638 176.600 0.224 0.000 0.989 53 E CA 1.110 57.620 56.400 0.183 0.000 0.824 53 E CB -0.052 29.672 29.700 0.040 0.000 0.756 53 E HN 0.680 nan 8.360 nan 0.000 0.477 54 Q N 0.874 120.769 119.800 0.159 0.000 2.369 54 Q HA -0.048 4.307 4.340 0.025 0.000 0.206 54 Q C 0.081 176.165 176.000 0.140 0.000 0.963 54 Q CA 0.523 56.408 55.803 0.138 0.000 0.894 54 Q CB 0.016 28.821 28.738 0.111 0.000 0.965 54 Q HN 0.027 nan 8.270 nan 0.000 0.475 55 E N 1.817 122.081 120.200 0.106 0.000 2.413 55 E HA 0.143 4.508 4.350 0.025 0.000 0.263 55 E C 0.272 176.994 176.600 0.203 0.000 1.015 55 E CA 0.627 57.010 56.400 -0.028 0.000 0.916 55 E CB 0.643 29.931 29.700 -0.686 0.000 0.947 55 E HN 0.370 nan 8.360 nan 0.000 0.440 56 G N 2.410 111.323 108.800 0.188 0.000 2.588 56 G HA2 0.205 4.179 3.960 0.025 0.000 0.281 56 G HA3 0.205 4.179 3.960 0.025 0.000 0.281 56 G C -1.620 173.504 174.900 0.373 0.000 1.236 56 G CA -0.979 44.279 45.100 0.263 0.000 0.969 56 G HN 0.276 nan 8.290 nan 0.000 0.504 57 P HA -0.096 nan 4.420 nan 0.000 0.216 57 P C 1.397 178.859 177.300 0.270 0.000 1.153 57 P CA 1.335 64.630 63.100 0.325 0.000 0.858 57 P CB 0.202 32.023 31.700 0.203 0.000 0.789 58 E N -1.730 118.591 120.200 0.201 0.000 2.118 58 E HA -0.224 4.141 4.350 0.025 0.000 0.195 58 E C 1.982 178.652 176.600 0.117 0.000 0.992 58 E CA 1.048 57.535 56.400 0.145 0.000 0.804 58 E CB -1.166 28.614 29.700 0.132 0.000 0.741 58 E HN 0.352 nan 8.360 nan 0.000 0.458 59 Y N -0.435 119.856 120.300 -0.015 0.000 2.097 59 Y HA -0.270 4.294 4.550 0.022 0.000 0.282 59 Y C 1.690 177.451 175.900 -0.231 0.000 1.152 59 Y CA 1.813 59.797 58.100 -0.195 0.000 1.136 59 Y CB -0.397 37.844 38.460 -0.365 0.000 0.975 59 Y HN 0.075 nan 8.280 nan 0.000 0.498 60 W N 0.660 122.105 121.300 0.241 0.000 2.402 60 W HA -0.142 4.528 4.660 0.017 0.000 0.286 60 W C 2.083 178.621 176.519 0.030 0.000 1.221 60 W CA 0.903 58.330 57.345 0.137 0.000 1.257 60 W CB -0.327 29.244 29.460 0.184 0.000 1.120 60 W HN 0.091 nan 8.180 nan 0.000 0.551 61 D N -0.195 120.334 120.400 0.215 0.000 2.097 61 D HA -0.178 4.477 4.640 0.025 0.000 0.195 61 D C 2.054 178.363 176.300 0.014 0.000 0.989 61 D CA 1.319 55.387 54.000 0.113 0.000 0.827 61 D CB -0.603 40.255 40.800 0.097 0.000 0.966 61 D HN 0.082 nan 8.370 nan 0.000 0.456 62 R N 0.711 121.172 120.500 -0.065 0.000 2.073 62 R HA -0.141 4.214 4.340 0.025 0.000 0.234 62 R C 1.752 177.934 176.300 -0.197 0.000 1.134 62 R CA 1.207 57.222 56.100 -0.141 0.000 0.952 62 R CB 0.095 30.277 30.300 -0.195 0.000 0.850 62 R HN 0.036 nan 8.270 nan 0.000 0.433 63 E N -0.063 119.966 120.200 -0.286 0.000 2.072 63 E HA -0.115 4.250 4.350 0.025 0.000 0.191 63 E C 1.999 178.524 176.600 -0.126 0.000 0.985 63 E CA 1.626 57.863 56.400 -0.272 0.000 0.801 63 E CB -0.517 28.958 29.700 -0.376 0.000 0.750 63 E HN 0.368 nan 8.360 nan 0.000 0.452 64 T N 1.670 116.218 114.554 -0.009 0.000 2.746 64 T HA -0.164 4.201 4.350 0.025 0.000 0.267 64 T C 1.936 176.603 174.700 -0.054 0.000 1.039 64 T CA 1.279 63.408 62.100 0.047 0.000 1.142 64 T CB -0.127 68.845 68.868 0.174 0.000 0.866 64 T HN 0.208 nan 8.240 nan 0.000 0.444 65 Q N -0.025 119.743 119.800 -0.052 0.000 2.084 65 Q HA -0.046 4.309 4.340 0.025 0.000 0.202 65 Q C 2.364 178.285 176.000 -0.131 0.000 0.978 65 Q CA 1.218 56.979 55.803 -0.070 0.000 0.844 65 Q CB -0.285 28.418 28.738 -0.059 0.000 0.898 65 Q HN 0.537 nan 8.270 nan 0.000 0.426 66 I N -0.330 120.142 120.570 -0.162 0.000 2.202 66 I HA -0.333 3.852 4.170 0.025 0.000 0.242 66 I C 2.419 178.402 176.117 -0.224 0.000 1.091 66 I CA 0.657 61.845 61.300 -0.186 0.000 1.368 66 I CB -0.277 37.603 38.000 -0.199 0.000 1.058 66 I HN 0.325 nan 8.210 nan 0.000 0.410 67 C N 0.898 120.016 119.300 -0.304 0.000 2.413 67 C HA -0.174 4.301 4.460 0.025 0.000 0.276 67 C C 2.785 177.440 174.990 -0.558 0.000 1.236 67 C CA 0.959 59.684 59.018 -0.489 0.000 1.735 67 C CB -0.928 26.145 27.740 -1.111 0.000 2.031 67 C HN 0.417 nan 8.230 nan 0.000 0.474 68 K N 0.809 120.952 120.400 -0.427 0.000 2.057 68 K HA -0.132 4.203 4.320 0.025 0.000 0.207 68 K C 2.226 178.709 176.600 -0.194 0.000 1.049 68 K CA 1.651 57.831 56.287 -0.178 0.000 0.931 68 K CB -0.320 32.169 32.500 -0.018 0.000 0.714 68 K HN 0.505 nan 8.250 nan 0.000 0.440 69 A N 1.590 124.293 122.820 -0.195 0.000 1.898 69 A HA -0.191 4.144 4.320 0.025 0.000 0.216 69 A C 2.034 179.473 177.584 -0.242 0.000 1.181 69 A CA 1.666 53.597 52.037 -0.177 0.000 0.620 69 A CB -0.311 18.604 19.000 -0.142 0.000 0.819 69 A HN 0.183 nan 8.150 nan 0.000 0.442 70 K N 0.128 120.343 120.400 -0.308 0.000 2.097 70 K HA -0.045 4.290 4.320 0.025 0.000 0.206 70 K C 2.000 178.193 176.600 -0.678 0.000 1.049 70 K CA 1.486 57.549 56.287 -0.374 0.000 0.933 70 K CB -0.418 31.930 32.500 -0.254 0.000 0.717 70 K HN 0.325 nan 8.250 nan 0.000 0.442 71 A N 0.687 122.904 122.820 -1.005 0.000 1.883 71 A HA -0.220 4.115 4.320 0.025 0.000 0.217 71 A C 2.078 179.420 177.584 -0.402 0.000 1.186 71 A CA 1.645 53.072 52.037 -1.016 0.000 0.624 71 A CB -0.597 18.059 19.000 -0.573 0.000 0.822 71 A HN 0.394 nan 8.150 nan 0.000 0.444 72 Q N -0.630 119.013 119.800 -0.261 0.000 2.079 72 Q HA -0.105 4.250 4.340 0.025 0.000 0.200 72 Q C 2.213 178.136 176.000 -0.129 0.000 0.974 72 Q CA 1.981 57.698 55.803 -0.143 0.000 0.840 72 Q CB -1.175 27.501 28.738 -0.103 0.000 0.898 72 Q HN 0.665 nan 8.270 nan 0.000 0.430 73 T N 1.685 116.148 114.554 -0.151 0.000 2.788 73 T HA -0.127 4.238 4.350 0.025 0.000 0.268 73 T C 1.208 175.859 174.700 -0.081 0.000 1.044 73 T CA 1.470 63.508 62.100 -0.104 0.000 1.139 73 T CB -0.236 68.574 68.868 -0.096 0.000 0.867 73 T HN 0.190 nan 8.240 nan 0.000 0.454 74 D N 0.727 121.066 120.400 -0.103 0.000 2.144 74 D HA -0.028 4.627 4.640 0.025 0.000 0.199 74 D C 2.385 178.675 176.300 -0.017 0.000 0.984 74 D CA 0.866 54.851 54.000 -0.025 0.000 0.834 74 D CB -0.108 40.700 40.800 0.012 0.000 0.955 74 D HN 0.304 nan 8.370 nan 0.000 0.465 75 R N 0.219 120.695 120.500 -0.040 0.000 2.092 75 R HA -0.061 4.294 4.340 0.025 0.000 0.231 75 R C 2.184 178.459 176.300 -0.042 0.000 1.119 75 R CA 0.947 57.035 56.100 -0.021 0.000 0.970 75 R CB -0.115 30.172 30.300 -0.020 0.000 0.864 75 R HN 0.280 nan 8.270 nan 0.000 0.440 76 E N 0.855 121.019 120.200 -0.060 0.000 2.051 76 E HA -0.211 4.154 4.350 0.025 0.000 0.192 76 E C 1.134 177.664 176.600 -0.117 0.000 0.991 76 E CA 1.523 57.877 56.400 -0.077 0.000 0.799 76 E CB 0.101 29.759 29.700 -0.070 0.000 0.748 76 E HN 0.215 nan 8.360 nan 0.000 0.449 77 D N 0.514 120.846 120.400 -0.114 0.000 2.149 77 D HA -0.165 4.489 4.640 0.025 0.000 0.198 77 D C 2.117 178.274 176.300 -0.238 0.000 0.990 77 D CA 0.751 54.642 54.000 -0.182 0.000 0.839 77 D CB -0.223 40.502 40.800 -0.124 0.000 0.948 77 D HN 0.256 nan 8.370 nan 0.000 0.460 78 L N 0.378 121.522 121.223 -0.133 0.000 2.046 78 L HA -0.142 4.212 4.340 0.025 0.000 0.208 78 L C 2.628 179.410 176.870 -0.147 0.000 1.077 78 L CA 1.127 55.906 54.840 -0.101 0.000 0.747 78 L CB -0.141 41.935 42.059 0.030 0.000 0.896 78 L HN -0.047 nan 8.230 nan 0.000 0.432 79 R N -0.927 119.496 120.500 -0.128 0.000 2.081 79 R HA -0.129 4.226 4.340 0.025 0.000 0.235 79 R C 2.257 178.426 176.300 -0.219 0.000 1.131 79 R CA 1.837 57.859 56.100 -0.129 0.000 0.960 79 R CB -0.705 29.540 30.300 -0.091 0.000 0.856 79 R HN 0.322 nan 8.270 nan 0.000 0.436 80 T N 1.826 116.193 114.554 -0.313 0.000 2.665 80 T HA -0.143 4.222 4.350 0.025 0.000 0.268 80 T C 1.870 176.124 174.700 -0.742 0.000 1.035 80 T CA 1.253 63.034 62.100 -0.531 0.000 1.151 80 T CB -0.184 68.313 68.868 -0.618 0.000 0.862 80 T HN 0.139 nan 8.240 nan 0.000 0.438 81 L N 0.286 121.117 121.223 -0.653 0.000 2.141 81 L HA -0.001 4.354 4.340 0.025 0.000 0.209 81 L C 2.410 179.125 176.870 -0.258 0.000 1.094 81 L CA 0.780 55.246 54.840 -0.622 0.000 0.763 81 L CB -0.566 40.893 42.059 -1.001 0.000 0.908 81 L HN 0.260 nan 8.230 nan 0.000 0.437 82 L N -0.635 120.464 121.223 -0.206 0.000 2.042 82 L HA -0.237 4.118 4.340 0.025 0.000 0.210 82 L C 2.857 179.711 176.870 -0.027 0.000 1.076 82 L CA 1.394 56.186 54.840 -0.081 0.000 0.749 82 L CB -0.533 41.486 42.059 -0.066 0.000 0.893 82 L HN 0.253 nan 8.230 nan 0.000 0.432 83 R N -1.162 119.289 120.500 -0.082 0.000 2.066 83 R HA -0.151 4.204 4.340 0.025 0.000 0.232 83 R C 2.332 178.676 176.300 0.073 0.000 1.131 83 R CA 1.229 57.323 56.100 -0.010 0.000 0.955 83 R CB -0.512 29.773 30.300 -0.024 0.000 0.851 83 R HN 0.240 nan 8.270 nan 0.000 0.432 84 Y N -0.425 119.760 120.300 -0.191 0.000 2.256 84 Y HA -0.186 4.379 4.550 0.025 0.000 0.288 84 Y C 1.314 176.971 175.900 -0.405 0.000 1.155 84 Y CA 0.683 58.576 58.100 -0.344 0.000 1.203 84 Y CB -0.404 37.744 38.460 -0.521 0.000 0.980 84 Y HN 0.103 nan 8.280 nan 0.000 0.530 85 Y N -0.252 120.125 120.300 0.127 0.000 2.584 85 Y HA 0.201 4.766 4.550 0.024 0.000 0.254 85 Y C 0.369 176.311 175.900 0.071 0.000 1.177 85 Y CA -0.893 57.269 58.100 0.104 0.000 1.216 85 Y CB -0.429 38.117 38.460 0.143 0.000 1.172 85 Y HN 0.060 nan 8.280 nan 0.000 0.529 86 N N 1.051 119.840 118.700 0.149 0.000 2.721 86 N HA -0.235 4.520 4.740 0.025 0.000 0.249 86 N C -0.587 174.987 175.510 0.106 0.000 1.072 86 N CA 0.812 53.922 53.050 0.101 0.000 0.710 86 N CB -1.286 37.252 38.487 0.085 0.000 0.993 86 N HN 0.549 nan 8.380 nan 0.000 0.547 87 Q N 0.092 119.959 119.800 0.112 0.000 2.214 87 Q HA 0.465 4.820 4.340 0.025 0.000 0.251 87 Q C 0.563 176.616 176.000 0.088 0.000 0.936 87 Q CA -0.596 55.274 55.803 0.110 0.000 0.894 87 Q CB 1.381 30.180 28.738 0.101 0.000 1.252 87 Q HN 0.355 nan 8.270 nan 0.000 0.448 88 S N 0.640 116.403 115.700 0.105 0.000 2.603 88 S HA 0.072 4.557 4.470 0.025 0.000 0.268 88 S C 0.376 175.041 174.600 0.108 0.000 1.317 88 S CA -0.414 57.839 58.200 0.087 0.000 1.012 88 S CB 0.790 64.035 63.200 0.075 0.000 0.926 88 S HN 0.668 nan 8.310 nan 0.000 0.539 89 E N 0.952 121.198 120.200 0.078 0.000 2.494 89 E HA 0.128 4.493 4.350 0.025 0.000 0.193 89 E C 1.551 178.200 176.600 0.082 0.000 1.074 89 E CA 0.379 56.827 56.400 0.080 0.000 0.867 89 E CB -0.134 29.595 29.700 0.048 0.000 0.924 89 E HN 0.758 nan 8.360 nan 0.000 0.502 90 A N 0.991 123.858 122.820 0.078 0.000 2.081 90 A HA 0.191 4.526 4.320 0.025 0.000 0.214 90 A C 1.298 178.905 177.584 0.037 0.000 1.158 90 A CA 0.541 52.608 52.037 0.050 0.000 0.724 90 A CB 0.218 19.240 19.000 0.036 0.000 0.826 90 A HN 0.221 nan 8.150 nan 0.000 0.463 91 G N -0.826 108.006 108.800 0.053 0.000 2.434 91 G HA2 0.437 4.412 3.960 0.025 0.000 0.330 91 G HA3 0.437 4.412 3.960 0.025 0.000 0.330 91 G C -0.291 174.534 174.900 -0.126 0.000 1.155 91 G CA 0.065 45.125 45.100 -0.066 0.000 0.917 91 G HN 0.171 nan 8.290 nan 0.000 0.493 92 S N -0.100 115.457 115.700 -0.238 0.000 2.513 92 S HA 0.501 4.986 4.470 0.025 0.000 0.276 92 S C -0.432 173.911 174.600 -0.428 0.000 1.254 92 S CA -0.650 57.435 58.200 -0.192 0.000 1.053 92 S CB 0.096 63.228 63.200 -0.112 0.000 0.958 92 S HN 0.559 nan 8.310 nan 0.000 0.491 93 H N 1.749 120.819 119.070 -0.000 0.000 2.894 93 H HA 0.480 5.051 4.556 0.025 0.000 0.368 93 H C -0.791 174.540 175.328 0.006 0.000 1.181 93 H CA -0.620 55.401 56.048 -0.045 0.000 1.146 93 H CB 1.957 31.746 29.762 0.046 0.000 1.839 93 H HN 0.510 nan 8.280 nan 0.000 0.557 94 T N 2.209 116.814 114.554 0.084 0.000 2.881 94 T HA 0.314 4.679 4.350 0.025 0.000 0.290 94 T C -0.805 174.020 174.700 0.209 0.000 1.000 94 T CA -0.609 61.554 62.100 0.105 0.000 0.978 94 T CB 1.457 70.340 68.868 0.025 0.000 0.997 94 T HN 0.185 nan 8.240 nan 0.000 0.443 95 L N 3.656 125.028 121.223 0.248 0.000 2.349 95 L HA 0.566 4.921 4.340 0.025 0.000 0.278 95 L C -0.737 176.281 176.870 0.247 0.000 0.996 95 L CA -0.144 54.866 54.840 0.283 0.000 0.825 95 L CB 1.544 43.754 42.059 0.251 0.000 1.243 95 L HN 0.619 nan 8.230 nan 0.000 0.412 96 Q N 4.117 124.059 119.800 0.237 0.000 2.345 96 Q HA 0.515 4.870 4.340 0.025 0.000 0.268 96 Q C -1.088 174.988 176.000 0.128 0.000 1.054 96 Q CA -0.614 55.307 55.803 0.196 0.000 0.835 96 Q CB 2.495 31.335 28.738 0.170 0.000 1.339 96 Q HN 0.680 nan 8.270 nan 0.000 0.447 97 N N 2.449 121.196 118.700 0.078 0.000 2.397 97 N HA 0.352 5.107 4.740 0.025 0.000 0.291 97 N C -1.710 173.843 175.510 0.072 0.000 1.065 97 N CA -0.314 52.637 53.050 -0.164 0.000 0.884 97 N CB 1.431 39.691 38.487 -0.378 0.000 1.551 97 N HN 0.452 nan 8.380 nan 0.000 0.487 98 M N 4.242 123.815 119.600 -0.044 0.000 2.465 98 M HA 0.397 4.892 4.480 0.025 0.000 0.316 98 M C -1.843 174.435 176.300 -0.037 0.000 1.121 98 M CA -0.437 54.785 55.300 -0.131 0.000 0.934 98 M CB 1.312 33.811 32.600 -0.168 0.000 1.692 98 M HN 0.671 nan 8.290 nan 0.000 0.444 99 Y N 1.408 121.707 120.300 -0.003 0.000 2.625 99 Y HA 0.920 5.485 4.550 0.024 0.000 0.338 99 Y C -0.563 175.465 175.900 0.214 0.000 1.123 99 Y CA -0.427 57.771 58.100 0.164 0.000 1.046 99 Y CB 1.101 39.717 38.460 0.259 0.000 1.299 99 Y HN 0.947 nan 8.280 nan 0.000 0.464 100 G N -0.624 108.525 108.800 0.583 0.000 2.345 100 G HA2 0.457 4.432 3.960 0.025 0.000 0.285 100 G HA3 0.457 4.432 3.960 0.025 0.000 0.285 100 G C -1.664 173.522 174.900 0.477 0.000 1.297 100 G CA -0.441 44.961 45.100 0.503 0.000 0.875 100 G HN 1.661 nan 8.290 nan 0.000 0.506 101 c N -0.974 117.842 118.600 0.360 0.000 2.898 101 c HA 0.881 5.466 4.570 0.025 0.000 0.304 101 c C -1.350 172.893 174.090 0.255 0.000 1.237 101 c CA -1.246 55.255 56.329 0.286 0.000 1.529 101 c CB 1.659 44.268 42.510 0.165 0.000 2.021 101 c HN 0.714 nan 8.230 nan 0.000 0.474 102 D N 1.240 121.775 120.400 0.225 0.000 2.256 102 D HA 0.671 5.326 4.640 0.025 0.000 0.246 102 D C -0.066 176.297 176.300 0.105 0.000 1.042 102 D CA -0.047 54.058 54.000 0.176 0.000 0.841 102 D CB 2.091 43.005 40.800 0.191 0.000 1.223 102 D HN 0.908 nan 8.370 nan 0.000 0.470 103 V N -1.114 118.858 119.914 0.097 0.000 3.001 103 V HA 0.994 5.129 4.120 0.025 0.000 0.314 103 V C 0.436 176.559 176.094 0.049 0.000 1.099 103 V CA -0.805 61.535 62.300 0.067 0.000 0.989 103 V CB 1.657 33.524 31.823 0.072 0.000 1.040 103 V HN 0.480 nan 8.190 nan 0.000 0.434 104 G N 0.705 109.521 108.800 0.028 0.000 2.568 104 G HA2 0.610 4.585 3.960 0.025 0.000 0.293 104 G HA3 0.610 4.585 3.960 0.025 0.000 0.293 104 G C -1.963 172.949 174.900 0.020 0.000 1.347 104 G CA -1.289 43.815 45.100 0.006 0.000 1.039 104 G HN 0.603 nan 8.290 nan 0.000 0.523 105 P HA -0.109 nan 4.420 nan 0.000 0.215 105 P C 1.274 178.588 177.300 0.023 0.000 1.157 105 P CA 1.644 64.754 63.100 0.017 0.000 0.874 105 P CB 0.097 31.796 31.700 -0.002 0.000 0.790 106 D N -1.474 118.931 120.400 0.009 0.000 2.378 106 D HA 0.001 4.656 4.640 0.025 0.000 0.227 106 D C 1.317 177.618 176.300 0.002 0.000 1.012 106 D CA 0.888 54.889 54.000 0.003 0.000 0.905 106 D CB -1.220 39.578 40.800 -0.004 0.000 0.895 106 D HN 0.276 nan 8.370 nan 0.000 0.532 107 G N 0.452 109.262 108.800 0.016 0.000 2.155 107 G HA2 -0.349 3.625 3.960 0.025 0.000 0.257 107 G HA3 -0.349 3.625 3.960 0.025 0.000 0.257 107 G C 0.232 175.134 174.900 0.004 0.000 0.983 107 G CA 0.046 45.155 45.100 0.014 0.000 0.676 107 G HN 0.473 nan 8.290 nan 0.000 0.528 108 R N -0.740 119.761 120.500 0.002 0.000 2.490 108 R HA 0.478 4.833 4.340 0.025 0.000 0.278 108 R C 0.638 176.939 176.300 0.002 0.000 1.069 108 R CA -0.920 55.177 56.100 -0.004 0.000 1.080 108 R CB 0.806 31.101 30.300 -0.009 0.000 1.030 108 R HN 0.238 nan 8.270 nan 0.000 0.491 109 L N 3.601 124.822 121.223 -0.004 0.000 2.660 109 L HA -0.090 4.265 4.340 0.025 0.000 0.272 109 L C 0.582 177.448 176.870 -0.006 0.000 1.194 109 L CA 0.889 55.728 54.840 -0.002 0.000 0.945 109 L CB 0.234 42.284 42.059 -0.016 0.000 1.212 109 L HN 0.677 nan 8.230 nan 0.000 0.490 110 L N 4.279 125.504 121.223 0.004 0.000 2.298 110 L HA 0.263 4.618 4.340 0.025 0.000 0.209 110 L C 0.816 177.666 176.870 -0.034 0.000 1.084 110 L CA 0.134 54.970 54.840 -0.006 0.000 0.816 110 L CB -0.104 41.962 42.059 0.011 0.000 0.967 110 L HN 0.595 nan 8.230 nan 0.000 0.460 111 R N -0.521 119.952 120.500 -0.046 0.000 2.736 111 R HA 0.376 4.731 4.340 0.025 0.000 0.250 111 R C -1.233 174.952 176.300 -0.192 0.000 1.098 111 R CA -0.067 55.938 56.100 -0.158 0.000 0.978 111 R CB 1.637 31.813 30.300 -0.207 0.000 1.263 111 R HN 0.047 nan 8.270 nan 0.000 0.460 112 G N 1.822 110.465 108.800 -0.261 0.000 2.471 112 G HA2 0.723 4.697 3.960 0.025 0.000 0.332 112 G HA3 0.723 4.697 3.960 0.025 0.000 0.332 112 G C -1.524 173.161 174.900 -0.359 0.000 1.176 112 G CA -0.224 44.790 45.100 -0.144 0.000 0.949 112 G HN 0.366 nan 8.290 nan 0.000 0.488 113 Y N -0.606 119.798 120.300 0.173 0.000 2.504 113 Y HA 0.536 5.100 4.550 0.024 0.000 0.344 113 Y C -0.407 175.688 175.900 0.324 0.000 1.023 113 Y CA -1.005 57.213 58.100 0.197 0.000 1.020 113 Y CB 2.771 41.323 38.460 0.153 0.000 1.282 113 Y HN 0.659 nan 8.280 nan 0.000 0.454 114 H N 3.417 122.706 119.070 0.365 0.000 3.240 114 H HA 0.321 4.891 4.556 0.024 0.000 0.329 114 H C -1.920 173.659 175.328 0.419 0.000 1.024 114 H CA -0.559 55.717 56.048 0.380 0.000 1.487 114 H CB 1.486 31.434 29.762 0.310 0.000 1.909 114 H HN 0.956 nan 8.280 nan 0.000 0.465 115 Q N 3.866 123.786 119.800 0.200 0.000 2.462 115 Q HA 0.430 4.785 4.340 0.025 0.000 0.285 115 Q C -1.529 174.569 176.000 0.163 0.000 1.035 115 Q CA -1.139 54.864 55.803 0.333 0.000 0.799 115 Q CB 2.819 31.742 28.738 0.307 0.000 1.452 115 Q HN 0.564 nan 8.270 nan 0.000 0.404 116 H N -0.589 118.670 119.070 0.315 0.000 2.768 116 H HA 0.828 5.399 4.556 0.025 0.000 0.371 116 H C -1.373 174.142 175.328 0.313 0.000 1.151 116 H CA -0.303 55.926 56.048 0.302 0.000 1.165 116 H CB 2.360 32.346 29.762 0.373 0.000 1.722 116 H HN 0.836 nan 8.280 nan 0.000 0.543 117 A N 2.008 125.057 122.820 0.382 0.000 2.435 117 A HA 0.548 4.883 4.320 0.025 0.000 0.304 117 A C -2.028 175.755 177.584 0.332 0.000 1.064 117 A CA -0.610 51.627 52.037 0.334 0.000 0.727 117 A CB 1.091 20.227 19.000 0.226 0.000 1.284 117 A HN 0.577 nan 8.150 nan 0.000 0.415 118 Y N 1.243 121.624 120.300 0.135 0.000 2.350 118 Y HA 0.446 5.011 4.550 0.024 0.000 0.338 118 Y C -0.281 175.638 175.900 0.032 0.000 0.961 118 Y CA -0.970 57.152 58.100 0.037 0.000 1.100 118 Y CB 1.245 39.666 38.460 -0.064 0.000 1.179 118 Y HN 0.882 nan 8.280 nan 0.000 0.454 119 D N 4.537 124.689 120.400 -0.412 0.000 2.686 119 D HA -0.182 4.473 4.640 0.025 0.000 0.235 119 D C 1.189 177.407 176.300 -0.137 0.000 1.160 119 D CA 1.974 55.762 54.000 -0.353 0.000 0.645 119 D CB -1.129 39.343 40.800 -0.547 0.000 1.039 119 D HN 1.261 nan 8.370 nan 0.000 0.423 120 G N -0.707 108.070 108.800 -0.037 0.000 2.168 120 G HA2 -0.368 3.607 3.960 0.025 0.000 0.263 120 G HA3 -0.368 3.607 3.960 0.025 0.000 0.263 120 G C 0.241 175.166 174.900 0.043 0.000 0.977 120 G CA 0.849 45.954 45.100 0.009 0.000 0.659 120 G HN 0.509 nan 8.290 nan 0.000 0.533 121 K N 0.840 121.281 120.400 0.068 0.000 2.270 121 K HA 0.355 4.690 4.320 0.025 0.000 0.255 121 K C -0.594 176.124 176.600 0.196 0.000 0.936 121 K CA -1.037 55.316 56.287 0.110 0.000 0.809 121 K CB 1.516 34.069 32.500 0.088 0.000 1.131 121 K HN 0.106 nan 8.250 nan 0.000 0.427 122 D N 1.748 122.261 120.400 0.189 0.000 2.583 122 D HA -0.128 4.527 4.640 0.025 0.000 0.232 122 D C -0.027 176.456 176.300 0.306 0.000 1.128 122 D CA 1.085 55.227 54.000 0.237 0.000 0.859 122 D CB 0.541 41.451 40.800 0.183 0.000 1.169 122 D HN 0.543 nan 8.370 nan 0.000 0.481 123 Y N 3.069 123.500 120.300 0.219 0.000 2.808 123 Y HA 0.356 4.921 4.550 0.025 0.000 0.244 123 Y C 0.104 176.104 175.900 0.166 0.000 1.033 123 Y CA 0.041 58.266 58.100 0.207 0.000 1.415 123 Y CB 0.679 39.280 38.460 0.234 0.000 1.420 123 Y HN 0.397 nan 8.280 nan 0.000 0.484 124 I N 1.039 121.756 120.570 0.245 0.000 2.656 124 I HA 0.672 4.856 4.170 0.025 0.000 0.292 124 I C -1.765 174.645 176.117 0.488 0.000 1.144 124 I CA -0.978 60.439 61.300 0.195 0.000 1.038 124 I CB 1.966 39.933 38.000 -0.056 0.000 1.244 124 I HN 0.224 nan 8.210 nan 0.000 0.420 125 A N 6.576 129.704 122.820 0.514 0.000 2.393 125 A HA 0.658 4.993 4.320 0.025 0.000 0.306 125 A C -1.519 176.407 177.584 0.571 0.000 1.050 125 A CA -0.556 51.808 52.037 0.545 0.000 0.724 125 A CB 1.602 20.812 19.000 0.351 0.000 1.248 125 A HN 0.653 nan 8.150 nan 0.000 0.424 126 L N 2.370 123.864 121.223 0.451 0.000 2.410 126 L HA 0.232 4.587 4.340 0.025 0.000 0.273 126 L C 0.193 177.031 176.870 -0.053 0.000 1.152 126 L CA 0.093 54.860 54.840 -0.121 0.000 0.855 126 L CB -0.085 41.839 42.059 -0.224 0.000 1.129 126 L HN 0.724 nan 8.230 nan 0.000 0.463 127 N N 3.060 121.671 118.700 -0.148 0.000 2.317 127 N HA -0.019 4.735 4.740 0.025 0.000 0.245 127 N C 0.686 176.131 175.510 -0.108 0.000 1.294 127 N CA -0.090 52.916 53.050 -0.073 0.000 0.924 127 N CB 0.340 38.788 38.487 -0.065 0.000 1.186 127 N HN 0.729 nan 8.380 nan 0.000 0.495 128 E N 0.052 120.201 120.200 -0.085 0.000 2.268 128 E HA -0.175 4.189 4.350 0.025 0.000 0.195 128 E C 0.190 176.721 176.600 -0.114 0.000 0.995 128 E CA 0.820 57.151 56.400 -0.114 0.000 0.836 128 E CB 0.053 29.700 29.700 -0.090 0.000 0.763 128 E HN 0.530 nan 8.360 nan 0.000 0.491 129 D N 0.458 120.795 120.400 -0.105 0.000 2.378 129 D HA -0.186 4.469 4.640 0.025 0.000 0.222 129 D C 1.037 177.260 176.300 -0.128 0.000 0.980 129 D CA 0.395 54.334 54.000 -0.102 0.000 0.907 129 D CB -0.490 40.258 40.800 -0.087 0.000 0.899 129 D HN 0.366 nan 8.370 nan 0.000 0.527 130 L N -0.234 120.888 121.223 -0.168 0.000 3.839 130 L HA -0.280 4.074 4.340 0.025 0.000 0.416 130 L C 0.803 177.533 176.870 -0.233 0.000 1.195 130 L CA 0.682 55.401 54.840 -0.201 0.000 0.946 130 L CB -2.614 39.366 42.059 -0.131 0.000 1.891 130 L HN 0.416 nan 8.230 nan 0.000 0.963 131 S N -3.660 111.882 115.700 -0.264 0.000 2.617 131 S HA 0.223 4.708 4.470 0.025 0.000 0.278 131 S C 0.392 174.830 174.600 -0.269 0.000 1.082 131 S CA 0.288 58.354 58.200 -0.223 0.000 1.228 131 S CB 0.883 64.013 63.200 -0.117 0.000 1.130 131 S HN 0.506 nan 8.310 nan 0.000 0.621 132 S N -0.381 115.120 115.700 -0.332 0.000 2.671 132 S HA 0.836 5.321 4.470 0.025 0.000 0.299 132 S C -1.608 172.772 174.600 -0.367 0.000 1.116 132 S CA -0.879 57.174 58.200 -0.245 0.000 0.912 132 S CB 0.853 64.016 63.200 -0.062 0.000 1.130 132 S HN 0.480 nan 8.310 nan 0.000 0.501 133 W N 0.078 121.423 121.300 0.075 0.000 2.761 133 W HA 0.588 5.262 4.660 0.024 0.000 0.340 133 W C -0.614 175.944 176.519 0.065 0.000 1.072 133 W CA -0.568 56.837 57.345 0.100 0.000 1.215 133 W CB 2.422 31.955 29.460 0.121 0.000 1.420 133 W HN 0.587 nan 8.180 nan 0.000 0.519 134 T N 2.577 117.341 114.554 0.350 0.000 2.791 134 T HA 0.645 5.009 4.350 0.025 0.000 0.288 134 T C -0.444 174.355 174.700 0.165 0.000 0.999 134 T CA -0.432 61.789 62.100 0.202 0.000 0.952 134 T CB 0.784 69.747 68.868 0.158 0.000 0.938 134 T HN 0.464 nan 8.240 nan 0.000 0.444 135 A N 2.041 124.897 122.820 0.059 0.000 2.304 135 A HA 0.786 5.120 4.320 0.025 0.000 0.323 135 A C 1.178 178.727 177.584 -0.058 0.000 1.195 135 A CA -0.649 51.342 52.037 -0.076 0.000 0.826 135 A CB 0.797 19.696 19.000 -0.169 0.000 1.184 135 A HN 0.922 nan 8.150 nan 0.000 0.496 136 A N 1.842 124.617 122.820 -0.074 0.000 2.072 136 A HA 0.379 4.714 4.320 0.025 0.000 0.216 136 A C 0.575 178.163 177.584 0.007 0.000 1.156 136 A CA 1.623 53.664 52.037 0.007 0.000 0.701 136 A CB -0.334 18.708 19.000 0.070 0.000 0.816 136 A HN 0.982 nan 8.150 nan 0.000 0.458 137 D N -4.872 115.501 120.400 -0.045 0.000 2.779 137 D HA 0.187 4.841 4.640 0.025 0.000 0.331 137 D C 0.598 176.843 176.300 -0.092 0.000 1.331 137 D CA 0.318 54.311 54.000 -0.011 0.000 0.866 137 D CB -0.245 40.619 40.800 0.107 0.000 1.409 137 D HN -0.044 nan 8.370 nan 0.000 0.486 138 T N -2.999 111.508 114.554 -0.079 0.000 2.915 138 T HA 0.082 4.447 4.350 0.025 0.000 0.269 138 T C 1.883 176.426 174.700 -0.263 0.000 1.071 138 T CA 1.364 63.375 62.100 -0.149 0.000 1.132 138 T CB -0.609 68.191 68.868 -0.114 0.000 0.878 138 T HN 0.591 nan 8.240 nan 0.000 0.479 139 A N 2.222 124.873 122.820 -0.282 0.000 1.858 139 A HA 0.322 4.657 4.320 0.025 0.000 0.216 139 A C 2.864 180.198 177.584 -0.416 0.000 1.190 139 A CA 1.861 53.630 52.037 -0.447 0.000 0.617 139 A CB -1.513 17.129 19.000 -0.598 0.000 0.827 139 A HN 0.727 nan 8.150 nan 0.000 0.443 140 A N -0.789 121.742 122.820 -0.482 0.000 1.978 140 A HA -0.236 4.099 4.320 0.025 0.000 0.220 140 A C 2.058 179.309 177.584 -0.555 0.000 1.170 140 A CA 1.724 53.224 52.037 -0.895 0.000 0.636 140 A CB -0.610 17.726 19.000 -1.107 0.000 0.810 140 A HN 0.689 nan 8.150 nan 0.000 0.448 141 Q N -0.702 118.864 119.800 -0.390 0.000 2.226 141 Q HA -0.123 4.232 4.340 0.025 0.000 0.204 141 Q C 1.811 177.609 176.000 -0.336 0.000 0.975 141 Q CA 1.053 56.675 55.803 -0.302 0.000 0.866 141 Q CB -0.220 28.389 28.738 -0.215 0.000 0.915 141 Q HN 0.644 nan 8.270 nan 0.000 0.440 142 I N 0.169 120.482 120.570 -0.428 0.000 2.233 142 I HA -0.183 4.002 4.170 0.025 0.000 0.243 142 I C 2.119 177.994 176.117 -0.403 0.000 1.093 142 I CA 1.329 62.359 61.300 -0.450 0.000 1.380 142 I CB -1.482 36.076 38.000 -0.738 0.000 1.067 142 I HN 0.163 nan 8.210 nan 0.000 0.413 143 T N 0.771 115.061 114.554 -0.440 0.000 2.665 143 T HA -0.292 4.073 4.350 0.025 0.000 0.268 143 T C 1.875 176.092 174.700 -0.806 0.000 1.035 143 T CA 1.930 63.638 62.100 -0.652 0.000 1.151 143 T CB -0.324 68.096 68.868 -0.748 0.000 0.862 143 T HN 0.398 nan 8.240 nan 0.000 0.438 144 Q N 0.657 120.076 119.800 -0.635 0.000 2.061 144 Q HA -0.157 4.198 4.340 0.025 0.000 0.204 144 Q C 2.494 178.321 176.000 -0.288 0.000 0.984 144 Q CA 1.394 56.891 55.803 -0.511 0.000 0.846 144 Q CB -0.062 28.499 28.738 -0.296 0.000 0.902 144 Q HN 0.441 nan 8.270 nan 0.000 0.421 145 R N 0.068 120.431 120.500 -0.228 0.000 2.083 145 R HA -0.131 4.223 4.340 0.025 0.000 0.237 145 R C 2.417 178.666 176.300 -0.085 0.000 1.137 145 R CA 1.902 57.926 56.100 -0.127 0.000 0.951 145 R CB -0.078 30.142 30.300 -0.133 0.000 0.851 145 R HN 0.230 nan 8.270 nan 0.000 0.434 146 K N -0.813 119.510 120.400 -0.128 0.000 2.097 146 K HA -0.161 4.173 4.320 0.025 0.000 0.206 146 K C 1.824 178.502 176.600 0.130 0.000 1.049 146 K CA 1.101 57.374 56.287 -0.024 0.000 0.933 146 K CB -0.059 32.412 32.500 -0.049 0.000 0.717 146 K HN 0.257 nan 8.250 nan 0.000 0.442 147 W N 1.936 123.117 121.300 -0.197 0.000 2.476 147 W HA -0.001 4.674 4.660 0.025 0.000 0.281 147 W C 1.796 178.289 176.519 -0.045 0.000 1.230 147 W CA 0.308 57.532 57.345 -0.202 0.000 1.287 147 W CB -0.555 28.583 29.460 -0.537 0.000 1.108 147 W HN 0.186 nan 8.180 nan 0.000 0.567 148 E N 0.020 120.329 120.200 0.182 0.000 2.072 148 E HA -0.132 4.232 4.350 0.025 0.000 0.191 148 E C 2.333 179.006 176.600 0.122 0.000 0.985 148 E CA 1.417 57.931 56.400 0.190 0.000 0.801 148 E CB -0.418 29.369 29.700 0.145 0.000 0.750 148 E HN 0.089 nan 8.360 nan 0.000 0.452 149 A N 1.246 124.115 122.820 0.082 0.000 1.940 149 A HA -0.099 4.236 4.320 0.025 0.000 0.219 149 A C 2.205 179.824 177.584 0.059 0.000 1.176 149 A CA 1.728 53.799 52.037 0.056 0.000 0.631 149 A CB -0.345 18.676 19.000 0.034 0.000 0.814 149 A HN 0.269 nan 8.150 nan 0.000 0.446 150 A N -1.954 120.913 122.820 0.077 0.000 2.345 150 A HA 0.396 4.730 4.320 0.025 0.000 0.225 150 A C 0.973 178.583 177.584 0.042 0.000 1.243 150 A CA 0.187 52.255 52.037 0.052 0.000 0.875 150 A CB -0.222 18.808 19.000 0.049 0.000 0.929 150 A HN 0.430 nan 8.150 nan 0.000 0.502 151 R N -1.260 119.286 120.500 0.076 0.000 3.416 151 R HA -0.165 4.189 4.340 0.025 0.000 0.263 151 R C 0.730 177.060 176.300 0.049 0.000 1.053 151 R CA 0.490 56.635 56.100 0.075 0.000 0.705 151 R CB -2.373 27.951 30.300 0.040 0.000 1.124 151 R HN 0.349 nan 8.270 nan 0.000 0.444 152 V N -0.240 119.709 119.914 0.059 0.000 2.343 152 V HA -0.321 3.814 4.120 0.025 0.000 0.247 152 V C 2.653 178.758 176.094 0.020 0.000 1.051 152 V CA 2.373 64.638 62.300 -0.060 0.000 1.036 152 V CB -0.489 31.132 31.823 -0.337 0.000 0.654 152 V HN 0.696 nan 8.190 nan 0.000 0.451 153 A N -0.159 122.783 122.820 0.204 0.000 1.948 153 A HA -0.287 4.047 4.320 0.025 0.000 0.220 153 A C 2.099 179.639 177.584 -0.074 0.000 1.177 153 A CA 2.193 54.227 52.037 -0.006 0.000 0.636 153 A CB -0.515 18.402 19.000 -0.139 0.000 0.815 153 A HN 0.575 nan 8.150 nan 0.000 0.449 154 E N -0.134 120.049 120.200 -0.029 0.000 2.077 154 E HA -0.188 4.177 4.350 0.025 0.000 0.193 154 E C 2.252 178.828 176.600 -0.041 0.000 0.989 154 E CA 1.583 57.962 56.400 -0.035 0.000 0.800 154 E CB -0.255 29.436 29.700 -0.015 0.000 0.746 154 E HN 0.773 nan 8.360 nan 0.000 0.452 155 Q N -0.153 119.616 119.800 -0.052 0.000 2.079 155 Q HA -0.074 4.281 4.340 0.025 0.000 0.200 155 Q C 2.234 178.199 176.000 -0.059 0.000 0.974 155 Q CA 0.946 56.713 55.803 -0.060 0.000 0.840 155 Q CB -0.081 28.601 28.738 -0.093 0.000 0.898 155 Q HN 0.304 nan 8.270 nan 0.000 0.430 156 L N 0.168 121.331 121.223 -0.100 0.000 2.056 156 L HA -0.150 4.205 4.340 0.025 0.000 0.207 156 L C 2.657 179.528 176.870 0.001 0.000 1.078 156 L CA 1.027 55.813 54.840 -0.090 0.000 0.749 156 L CB -0.454 41.483 42.059 -0.204 0.000 0.901 156 L HN 0.197 nan 8.230 nan 0.000 0.433 157 R N 0.653 121.127 120.500 -0.042 0.000 2.091 157 R HA -0.202 4.153 4.340 0.025 0.000 0.238 157 R C 2.327 178.624 176.300 -0.005 0.000 1.136 157 R CA 1.596 57.676 56.100 -0.034 0.000 0.959 157 R CB -0.238 30.026 30.300 -0.060 0.000 0.856 157 R HN 0.335 nan 8.270 nan 0.000 0.437 158 A N 0.066 122.889 122.820 0.005 0.000 1.902 158 A HA -0.225 4.110 4.320 0.025 0.000 0.217 158 A C 2.021 179.632 177.584 0.045 0.000 1.181 158 A CA 1.401 53.448 52.037 0.016 0.000 0.623 158 A CB -0.878 18.132 19.000 0.015 0.000 0.818 158 A HN 0.655 nan 8.150 nan 0.000 0.443 159 Y N 0.425 120.702 120.300 -0.037 0.000 2.145 159 Y HA -0.126 4.438 4.550 0.024 0.000 0.286 159 Y C 1.898 177.814 175.900 0.026 0.000 1.145 159 Y CA 1.875 59.963 58.100 -0.019 0.000 1.148 159 Y CB -0.316 38.100 38.460 -0.074 0.000 0.981 159 Y HN 0.193 nan 8.280 nan 0.000 0.507 160 L N 0.039 121.236 121.223 -0.044 0.000 2.141 160 L HA -0.159 4.196 4.340 0.025 0.000 0.209 160 L C 2.221 179.028 176.870 -0.106 0.000 1.094 160 L CA 1.605 56.394 54.840 -0.086 0.000 0.763 160 L CB -0.421 41.680 42.059 0.071 0.000 0.908 160 L HN 0.299 nan 8.230 nan 0.000 0.437 161 E N -0.586 119.570 120.200 -0.073 0.000 2.230 161 E HA -0.031 4.334 4.350 0.025 0.000 0.192 161 E C 1.804 178.366 176.600 -0.063 0.000 0.987 161 E CA 0.655 57.021 56.400 -0.056 0.000 0.841 161 E CB 0.155 29.832 29.700 -0.039 0.000 0.783 161 E HN 0.530 nan 8.360 nan 0.000 0.481 162 G N 1.006 109.756 108.800 -0.083 0.000 2.571 162 G HA2 -0.121 3.854 3.960 0.025 0.000 0.225 162 G HA3 -0.121 3.854 3.960 0.025 0.000 0.225 162 G C 1.214 176.077 174.900 -0.062 0.000 1.731 162 G CA -0.023 45.046 45.100 -0.052 0.000 0.858 162 G HN 0.052 nan 8.290 nan 0.000 0.611 163 E N -0.626 119.527 120.200 -0.079 0.000 2.110 163 E HA -0.140 4.225 4.350 0.025 0.000 0.193 163 E C 2.419 178.990 176.600 -0.048 0.000 0.988 163 E CA 1.161 57.586 56.400 0.042 0.000 0.804 163 E CB -0.291 29.469 29.700 0.100 0.000 0.745 163 E HN 0.339 nan 8.360 nan 0.000 0.458 164 c N -0.187 118.125 118.600 -0.480 0.000 2.413 164 c HA -0.139 4.446 4.570 0.025 0.000 0.276 164 c C 2.731 176.817 174.090 -0.006 0.000 1.236 164 c CA 1.408 57.573 56.329 -0.275 0.000 1.735 164 c CB -1.007 41.271 42.510 -0.387 0.000 2.031 164 c HN 0.516 nan 8.230 nan 0.000 0.474 165 V N -0.817 119.072 119.914 -0.041 0.000 2.591 165 V HA -0.063 4.072 4.120 0.025 0.000 0.249 165 V C 2.134 178.214 176.094 -0.024 0.000 1.053 165 V CA 2.267 64.562 62.300 -0.007 0.000 1.068 165 V CB -1.066 30.746 31.823 -0.019 0.000 0.689 165 V HN 0.592 nan 8.190 nan 0.000 0.462 166 E N -0.216 119.972 120.200 -0.021 0.000 2.072 166 E HA -0.131 4.234 4.350 0.025 0.000 0.191 166 E C 1.837 178.313 176.600 -0.207 0.000 0.985 166 E CA 1.824 58.164 56.400 -0.099 0.000 0.801 166 E CB -0.266 29.387 29.700 -0.078 0.000 0.750 166 E HN 0.768 nan 8.360 nan 0.000 0.452 167 W N 0.596 121.769 121.300 -0.212 0.000 2.436 167 W HA -0.024 4.649 4.660 0.021 0.000 0.284 167 W C 2.070 178.196 176.519 -0.654 0.000 1.225 167 W CA 0.188 57.267 57.345 -0.444 0.000 1.271 167 W CB -0.386 28.876 29.460 -0.330 0.000 1.114 167 W HN 0.121 nan 8.180 nan 0.000 0.559 168 L N 1.199 122.368 121.223 -0.090 0.000 2.046 168 L HA -0.121 4.234 4.340 0.025 0.000 0.208 168 L C 2.506 179.292 176.870 -0.140 0.000 1.077 168 L CA 1.998 56.815 54.840 -0.039 0.000 0.747 168 L CB -0.897 41.206 42.059 0.072 0.000 0.896 168 L HN 0.002 nan 8.230 nan 0.000 0.432 169 R N -0.470 119.938 120.500 -0.152 0.000 2.081 169 R HA -0.207 4.147 4.340 0.025 0.000 0.235 169 R C 2.589 178.758 176.300 -0.219 0.000 1.131 169 R CA 1.624 57.624 56.100 -0.166 0.000 0.960 169 R CB -0.337 29.881 30.300 -0.137 0.000 0.856 169 R HN 0.448 nan 8.270 nan 0.000 0.436 170 R N -0.525 119.793 120.500 -0.304 0.000 2.080 170 R HA -0.206 4.149 4.340 0.025 0.000 0.236 170 R C 1.877 178.071 176.300 -0.178 0.000 1.137 170 R CA 1.995 57.905 56.100 -0.316 0.000 0.943 170 R CB -0.444 29.535 30.300 -0.535 0.000 0.846 170 R HN 0.274 nan 8.270 nan 0.000 0.431 171 Y N 0.843 121.037 120.300 -0.177 0.000 2.242 171 Y HA -0.123 4.441 4.550 0.023 0.000 0.291 171 Y C 2.191 177.720 175.900 -0.619 0.000 1.137 171 Y CA 0.745 58.640 58.100 -0.343 0.000 1.181 171 Y CB -0.613 37.620 38.460 -0.379 0.000 0.989 171 Y HN 0.073 nan 8.280 nan 0.000 0.527 172 L N -0.394 120.627 121.223 -0.337 0.000 2.131 172 L HA -0.192 4.163 4.340 0.025 0.000 0.210 172 L C 2.476 179.154 176.870 -0.319 0.000 1.092 172 L CA 1.586 56.177 54.840 -0.416 0.000 0.759 172 L CB -0.314 41.509 42.059 -0.394 0.000 0.903 172 L HN 0.124 nan 8.230 nan 0.000 0.435 173 E N 0.564 120.628 120.200 -0.226 0.000 2.028 173 E HA -0.169 4.196 4.350 0.025 0.000 0.190 173 E C 1.898 178.420 176.600 -0.131 0.000 0.984 173 E CA 1.327 57.634 56.400 -0.155 0.000 0.800 173 E CB -0.078 29.546 29.700 -0.126 0.000 0.758 173 E HN 0.266 nan 8.360 nan 0.000 0.448 174 N N -0.133 118.502 118.700 -0.108 0.000 2.223 174 N HA -0.062 4.692 4.740 0.025 0.000 0.185 174 N C 1.232 176.720 175.510 -0.037 0.000 1.016 174 N CA 1.453 54.494 53.050 -0.015 0.000 0.863 174 N CB -0.424 38.131 38.487 0.113 0.000 0.983 174 N HN 0.278 nan 8.380 nan 0.000 0.429 175 G N 0.696 109.301 108.800 -0.325 0.000 3.609 175 G HA2 0.009 3.983 3.960 0.025 0.000 0.280 175 G HA3 0.009 3.983 3.960 0.025 0.000 0.280 175 G C 1.137 175.844 174.900 -0.323 0.000 1.155 175 G CA -0.259 44.545 45.100 -0.493 0.000 0.876 175 G HN 0.381 nan 8.290 nan 0.000 0.535 176 K N 0.460 120.741 120.400 -0.198 0.000 2.152 176 K HA -0.146 4.189 4.320 0.025 0.000 0.206 176 K C 1.736 178.294 176.600 -0.070 0.000 1.048 176 K CA 1.454 57.660 56.287 -0.135 0.000 0.933 176 K CB -0.123 32.322 32.500 -0.092 0.000 0.721 176 K HN 0.385 nan 8.250 nan 0.000 0.447 177 E N 1.214 121.390 120.200 -0.040 0.000 2.118 177 E HA -0.197 4.168 4.350 0.025 0.000 0.195 177 E C 1.391 177.989 176.600 -0.004 0.000 0.992 177 E CA 2.062 58.459 56.400 -0.005 0.000 0.804 177 E CB 0.080 29.791 29.700 0.018 0.000 0.741 177 E HN 0.657 nan 8.360 nan 0.000 0.458 178 T N -1.973 112.566 114.554 -0.024 0.000 3.085 178 T HA 0.132 4.497 4.350 0.025 0.000 0.241 178 T C 2.049 176.711 174.700 -0.063 0.000 0.988 178 T CA -0.055 62.019 62.100 -0.043 0.000 1.117 178 T CB -0.449 68.415 68.868 -0.006 0.000 0.978 178 T HN 0.069 nan 8.240 nan 0.000 0.454 179 L N 0.896 122.057 121.223 -0.104 0.000 2.131 179 L HA 0.037 4.392 4.340 0.025 0.000 0.210 179 L C 2.159 179.070 176.870 0.068 0.000 1.092 179 L CA 1.295 56.099 54.840 -0.059 0.000 0.759 179 L CB -0.583 41.286 42.059 -0.316 0.000 0.903 179 L HN 0.360 nan 8.230 nan 0.000 0.435 180 Q N -0.119 119.692 119.800 0.018 0.000 2.201 180 Q HA 0.169 4.524 4.340 0.025 0.000 0.236 180 Q C 0.070 176.141 176.000 0.119 0.000 0.857 180 Q CA -0.094 55.766 55.803 0.095 0.000 1.025 180 Q CB 0.588 29.339 28.738 0.022 0.000 1.124 180 Q HN 0.229 nan 8.270 nan 0.000 0.473 181 R N 0.946 121.534 120.500 0.146 0.000 2.409 181 R HA 0.576 4.931 4.340 0.025 0.000 0.313 181 R C -1.357 175.105 176.300 0.270 0.000 0.953 181 R CA -0.274 55.919 56.100 0.155 0.000 0.849 181 R CB 1.176 31.533 30.300 0.096 0.000 1.171 181 R HN 0.102 nan 8.270 nan 0.000 0.458 182 A N 4.237 127.214 122.820 0.261 0.000 2.260 182 A HA 0.277 4.612 4.320 0.025 0.000 0.308 182 A C -0.900 176.876 177.584 0.319 0.000 1.254 182 A CA -0.669 51.576 52.037 0.347 0.000 0.874 182 A CB 0.592 19.743 19.000 0.253 0.000 1.153 182 A HN 0.720 nan 8.150 nan 0.000 0.527 183 D N 5.056 125.683 120.400 0.378 0.000 2.313 183 D HA 0.343 4.998 4.640 0.025 0.000 0.239 183 D C -2.316 174.107 176.300 0.206 0.000 1.142 183 D CA -1.036 53.121 54.000 0.262 0.000 0.847 183 D CB 1.321 42.270 40.800 0.247 0.000 1.082 183 D HN 0.323 nan 8.370 nan 0.000 0.480 184 P HA 0.176 nan 4.420 nan 0.000 0.274 184 P C -2.599 174.700 177.300 -0.002 0.000 1.231 184 P CA -1.391 61.730 63.100 0.035 0.000 0.790 184 P CB 0.027 31.777 31.700 0.084 0.000 0.951 185 P HA 0.146 nan 4.420 nan 0.000 0.271 185 P C -0.542 176.816 177.300 0.097 0.000 1.216 185 P CA 0.063 63.197 63.100 0.057 0.000 0.771 185 P CB 0.497 32.124 31.700 -0.122 0.000 0.864 186 K N 1.867 122.362 120.400 0.158 0.000 2.316 186 K HA 0.351 4.686 4.320 0.025 0.000 0.289 186 K C 0.563 177.291 176.600 0.213 0.000 1.070 186 K CA -0.221 56.154 56.287 0.146 0.000 0.928 186 K CB 0.272 32.846 32.500 0.123 0.000 1.039 186 K HN 0.485 nan 8.250 nan 0.000 0.480 187 T N 0.483 115.153 114.554 0.194 0.000 2.887 187 T HA 0.503 4.868 4.350 0.025 0.000 0.288 187 T C -0.564 174.331 174.700 0.324 0.000 1.021 187 T CA -0.961 61.283 62.100 0.241 0.000 1.000 187 T CB 1.402 70.342 68.868 0.120 0.000 1.034 187 T HN 0.787 nan 8.240 nan 0.000 0.467 188 H N -0.673 118.521 119.070 0.206 0.000 2.981 188 H HA 0.648 5.219 4.556 0.025 0.000 0.327 188 H C -2.130 173.405 175.328 0.345 0.000 1.342 188 H CA -1.038 55.134 56.048 0.206 0.000 1.123 188 H CB 1.009 30.856 29.762 0.141 0.000 1.851 188 H HN 0.567 nan 8.280 nan 0.000 0.531 189 V N 1.901 121.994 119.914 0.298 0.000 2.495 189 V HA 0.460 4.594 4.120 0.025 0.000 0.298 189 V C 0.357 176.729 176.094 0.462 0.000 1.031 189 V CA -0.189 62.328 62.300 0.362 0.000 0.871 189 V CB 1.493 33.594 31.823 0.464 0.000 0.988 189 V HN 1.055 nan 8.190 nan 0.000 0.432 190 T N 0.421 115.200 114.554 0.375 0.000 2.950 190 T HA 0.580 4.945 4.350 0.025 0.000 0.288 190 T C -0.766 173.791 174.700 -0.239 0.000 1.035 190 T CA -0.651 61.571 62.100 0.204 0.000 1.028 190 T CB 1.975 71.024 68.868 0.301 0.000 1.109 190 T HN 0.740 nan 8.240 nan 0.000 0.514 191 H N 0.785 119.333 119.070 -0.871 0.000 2.689 191 H HA 0.302 4.873 4.556 0.025 0.000 0.346 191 H C -1.277 173.459 175.328 -0.986 0.000 1.037 191 H CA -0.576 54.813 56.048 -1.098 0.000 1.234 191 H CB 1.126 29.721 29.762 -1.944 0.000 1.572 191 H HN 0.776 nan 8.280 nan 0.000 0.524 192 H N 5.492 124.208 119.070 -0.590 0.000 2.761 192 H HA 0.212 4.782 4.556 0.025 0.000 0.263 192 H C -2.628 172.463 175.328 -0.395 0.000 1.292 192 H CA -1.727 54.110 56.048 -0.351 0.000 1.540 192 H CB 1.323 30.926 29.762 -0.266 0.000 1.569 192 H HN 0.438 nan 8.280 nan 0.000 0.510 193 P HA 0.010 nan 4.420 nan 0.000 0.262 193 P C 0.747 177.970 177.300 -0.128 0.000 1.182 193 P CA 0.448 63.429 63.100 -0.197 0.000 0.761 193 P CB 1.074 32.721 31.700 -0.088 0.000 0.795 194 I N 0.722 121.212 120.570 -0.133 0.000 2.947 194 I HA 0.016 4.201 4.170 0.025 0.000 0.263 194 I C 1.117 177.194 176.117 -0.066 0.000 1.130 194 I CA 0.830 62.076 61.300 -0.090 0.000 1.448 194 I CB 0.079 38.023 38.000 -0.093 0.000 1.222 194 I HN 0.413 nan 8.210 nan 0.000 0.453 195 S N -1.335 114.320 115.700 -0.075 0.000 2.752 195 S HA 0.272 4.756 4.470 0.025 0.000 0.284 195 S C -0.183 174.315 174.600 -0.170 0.000 1.189 195 S CA -0.684 57.462 58.200 -0.091 0.000 0.835 195 S CB 1.182 64.374 63.200 -0.013 0.000 1.192 195 S HN -0.031 nan 8.310 nan 0.000 0.506 196 D N 0.537 120.739 120.400 -0.330 0.000 2.228 196 D HA -0.066 4.589 4.640 0.025 0.000 0.203 196 D C 1.345 177.434 176.300 -0.352 0.000 0.988 196 D CA 1.641 55.401 54.000 -0.401 0.000 0.864 196 D CB -0.236 40.212 40.800 -0.586 0.000 0.928 196 D HN 0.622 nan 8.370 nan 0.000 0.469 197 H N -0.467 118.587 119.070 -0.026 0.000 2.639 197 H HA 0.240 4.810 4.556 0.025 0.000 0.267 197 H C 0.491 175.793 175.328 -0.043 0.000 0.958 197 H CA 0.455 56.487 56.048 -0.026 0.000 1.221 197 H CB 0.850 30.598 29.762 -0.024 0.000 1.446 197 H HN 0.341 nan 8.280 nan 0.000 0.512 198 E N 0.235 120.451 120.200 0.026 0.000 2.430 198 E HA 0.746 5.111 4.350 0.025 0.000 0.279 198 E C -1.436 175.079 176.600 -0.143 0.000 1.003 198 E CA -1.298 55.068 56.400 -0.056 0.000 0.801 198 E CB 2.475 32.143 29.700 -0.053 0.000 1.313 198 E HN 0.067 nan 8.360 nan 0.000 0.459 199 A N 0.715 123.389 122.820 -0.245 0.000 2.556 199 A HA 0.694 5.029 4.320 0.025 0.000 0.294 199 A C -0.912 176.403 177.584 -0.448 0.000 1.091 199 A CA -0.733 51.060 52.037 -0.405 0.000 0.704 199 A CB 2.102 20.686 19.000 -0.694 0.000 1.300 199 A HN 0.445 nan 8.150 nan 0.000 0.406 200 T N 1.697 115.986 114.554 -0.441 0.000 2.799 200 T HA 0.546 4.911 4.350 0.025 0.000 0.286 200 T C -0.413 174.026 174.700 -0.436 0.000 0.973 200 T CA 0.021 61.896 62.100 -0.375 0.000 1.035 200 T CB 0.198 68.924 68.868 -0.236 0.000 0.932 200 T HN 0.399 nan 8.240 nan 0.000 0.469 201 L N 3.697 124.631 121.223 -0.483 0.000 2.296 201 L HA 0.576 4.930 4.340 0.025 0.000 0.286 201 L C 0.328 177.107 176.870 -0.151 0.000 1.023 201 L CA -0.740 53.872 54.840 -0.381 0.000 0.812 201 L CB 1.433 43.117 42.059 -0.625 0.000 1.223 201 L HN 0.421 nan 8.230 nan 0.000 0.421 202 R N 2.984 123.526 120.500 0.071 0.000 2.360 202 R HA 0.383 4.738 4.340 0.025 0.000 0.318 202 R C -1.178 175.194 176.300 0.120 0.000 0.950 202 R CA -0.418 55.675 56.100 -0.012 0.000 0.837 202 R CB 1.478 31.562 30.300 -0.360 0.000 1.165 202 R HN 0.685 nan 8.270 nan 0.000 0.458 203 c N 6.694 125.438 118.600 0.239 0.000 2.285 203 c HA 0.525 5.110 4.570 0.025 0.000 0.335 203 c C -0.877 173.200 174.090 -0.021 0.000 1.267 203 c CA -0.617 55.761 56.329 0.082 0.000 1.762 203 c CB -0.655 41.731 42.510 -0.207 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.306 125.598 121.300 -0.012 0.000 2.551 204 W HA 0.618 5.292 4.660 0.024 0.000 0.330 204 W C -0.015 176.578 176.519 0.124 0.000 1.063 204 W CA -0.429 56.963 57.345 0.078 0.000 1.222 204 W CB 1.382 30.799 29.460 -0.072 0.000 1.349 204 W HN 0.902 nan 8.180 nan 0.000 0.536 205 A N 4.265 127.357 122.820 0.453 0.000 2.335 205 A HA 0.892 5.227 4.320 0.025 0.000 0.304 205 A C -1.418 176.531 177.584 0.607 0.000 1.118 205 A CA -0.601 51.671 52.037 0.392 0.000 0.757 205 A CB 0.593 19.672 19.000 0.131 0.000 1.188 205 A HN 0.689 nan 8.150 nan 0.000 0.460 206 L N 1.263 122.791 121.223 0.507 0.000 2.371 206 L HA 0.738 5.093 4.340 0.025 0.000 0.262 206 L C 1.083 178.132 176.870 0.299 0.000 1.006 206 L CA -0.262 54.807 54.840 0.383 0.000 0.818 206 L CB 2.181 44.408 42.059 0.280 0.000 1.354 206 L HN 1.273 nan 8.230 nan 0.000 0.415 207 G N 1.665 110.542 108.800 0.128 0.000 2.198 207 G HA2 -0.291 3.684 3.960 0.025 0.000 0.257 207 G HA3 -0.291 3.684 3.960 0.025 0.000 0.257 207 G C -0.356 174.624 174.900 0.133 0.000 1.042 207 G CA 0.538 45.684 45.100 0.077 0.000 0.791 207 G HN 0.569 nan 8.290 nan 0.000 0.502 208 F N -1.250 118.768 119.950 0.112 0.000 2.458 208 F HA 0.858 5.400 4.527 0.025 0.000 0.330 208 F C -0.326 175.675 175.800 0.334 0.000 1.082 208 F CA -2.557 55.483 58.000 0.067 0.000 0.995 208 F CB 1.360 40.217 39.000 -0.238 0.000 1.170 208 F HN 0.162 nan 8.300 nan 0.000 0.478 209 Y N 4.005 124.562 120.300 0.429 0.000 2.441 209 Y HA 0.530 5.096 4.550 0.025 0.000 0.334 209 Y C -2.891 173.333 175.900 0.539 0.000 1.061 209 Y CA -2.452 55.938 58.100 0.484 0.000 1.032 209 Y CB 2.502 41.153 38.460 0.318 0.000 1.266 209 Y HN 0.525 nan 8.280 nan 0.000 0.441 210 P HA 0.211 nan 4.420 nan 0.000 0.289 210 P C -0.153 177.171 177.300 0.040 0.000 1.299 210 P CA 0.307 63.050 63.100 -0.596 0.000 0.766 210 P CB 1.036 32.374 31.700 -0.603 0.000 1.226 211 A N -0.789 121.842 122.820 -0.314 0.000 1.969 211 A HA -0.115 4.220 4.320 0.025 0.000 0.218 211 A C 1.133 178.713 177.584 -0.007 0.000 1.169 211 A CA 1.102 52.878 52.037 -0.434 0.000 0.635 211 A CB -1.197 17.062 19.000 -1.235 0.000 0.810 211 A HN 0.629 nan 8.150 nan 0.000 0.445 212 E N -0.174 119.967 120.200 -0.098 0.000 2.465 212 E HA 0.362 4.727 4.350 0.025 0.000 0.260 212 E C -0.459 176.117 176.600 -0.039 0.000 0.980 212 E CA 0.500 56.847 56.400 -0.087 0.000 0.927 212 E CB 0.054 29.669 29.700 -0.142 0.000 0.934 212 E HN 0.418 nan 8.360 nan 0.000 0.459 213 I N 2.652 123.187 120.570 -0.058 0.000 2.897 213 I HA 0.278 4.462 4.170 0.025 0.000 0.299 213 I C -1.463 174.599 176.117 -0.092 0.000 1.527 213 I CA -0.394 60.847 61.300 -0.098 0.000 0.979 213 I CB 2.234 40.062 38.000 -0.287 0.000 1.360 213 I HN 0.506 nan 8.210 nan 0.000 0.495 214 T N 6.487 120.986 114.554 -0.091 0.000 2.847 214 T HA 0.541 4.905 4.350 0.025 0.000 0.291 214 T C -0.772 173.887 174.700 -0.070 0.000 0.998 214 T CA -0.371 61.690 62.100 -0.066 0.000 0.967 214 T CB 0.940 69.778 68.868 -0.049 0.000 0.954 214 T HN 0.250 nan 8.240 nan 0.000 0.441 215 L N 4.246 125.431 121.223 -0.063 0.000 2.313 215 L HA 0.736 5.091 4.340 0.025 0.000 0.283 215 L C 0.219 177.065 176.870 -0.040 0.000 1.013 215 L CA -0.662 54.135 54.840 -0.071 0.000 0.816 215 L CB 1.763 43.783 42.059 -0.064 0.000 1.236 215 L HN 0.781 nan 8.230 nan 0.000 0.419 216 T N -1.823 112.701 114.554 -0.050 0.000 2.923 216 T HA 0.471 4.836 4.350 0.025 0.000 0.311 216 T C -1.335 173.374 174.700 0.015 0.000 1.183 216 T CA -0.754 61.364 62.100 0.029 0.000 1.020 216 T CB 1.290 70.192 68.868 0.058 0.000 1.165 216 T HN 0.369 nan 8.240 nan 0.000 0.482 217 W N 1.292 122.692 121.300 0.167 0.000 2.469 217 W HA 0.579 5.254 4.660 0.025 0.000 0.320 217 W C 0.379 177.027 176.519 0.215 0.000 1.086 217 W CA -0.530 56.947 57.345 0.220 0.000 1.211 217 W CB 1.650 31.233 29.460 0.204 0.000 1.298 217 W HN 0.648 nan 8.180 nan 0.000 0.525 218 Q N 2.449 122.574 119.800 0.542 0.000 2.301 218 Q HA 0.555 4.910 4.340 0.025 0.000 0.267 218 Q C -0.677 175.441 176.000 0.196 0.000 1.035 218 Q CA -1.285 54.700 55.803 0.305 0.000 0.856 218 Q CB 2.799 31.670 28.738 0.222 0.000 1.337 218 Q HN 0.382 nan 8.270 nan 0.000 0.450 219 R N 1.524 122.002 120.500 -0.036 0.000 2.476 219 R HA 0.145 4.499 4.340 0.025 0.000 0.305 219 R C -1.123 175.077 176.300 -0.167 0.000 0.965 219 R CA -0.235 55.657 56.100 -0.346 0.000 0.867 219 R CB 0.741 30.707 30.300 -0.557 0.000 1.176 219 R HN 0.645 nan 8.270 nan 0.000 0.447 220 D N 3.620 123.940 120.400 -0.133 0.000 2.701 220 D HA -0.193 4.462 4.640 0.025 0.000 0.235 220 D C 0.711 177.000 176.300 -0.019 0.000 1.155 220 D CA 1.929 55.897 54.000 -0.054 0.000 0.649 220 D CB -1.099 39.667 40.800 -0.056 0.000 1.050 220 D HN 1.083 nan 8.370 nan 0.000 0.425 221 G N -1.046 107.759 108.800 0.009 0.000 2.155 221 G HA2 -0.331 3.644 3.960 0.025 0.000 0.257 221 G HA3 -0.331 3.644 3.960 0.025 0.000 0.257 221 G C -0.044 174.849 174.900 -0.012 0.000 0.983 221 G CA 0.462 45.569 45.100 0.011 0.000 0.676 221 G HN 0.403 nan 8.290 nan 0.000 0.528 222 E N 0.962 121.157 120.200 -0.008 0.000 2.183 222 E HA 0.306 4.671 4.350 0.025 0.000 0.271 222 E C -0.359 176.252 176.600 0.019 0.000 0.919 222 E CA -0.667 55.729 56.400 -0.007 0.000 0.781 222 E CB 1.036 30.729 29.700 -0.011 0.000 1.140 222 E HN 0.332 nan 8.360 nan 0.000 0.402 223 D N 2.198 122.608 120.400 0.016 0.000 2.425 223 D HA -0.003 4.652 4.640 0.025 0.000 0.247 223 D C 0.220 176.563 176.300 0.073 0.000 1.147 223 D CA 0.255 54.283 54.000 0.047 0.000 0.879 223 D CB 0.951 41.763 40.800 0.021 0.000 1.179 223 D HN 0.121 nan 8.370 nan 0.000 0.456 224 Q N 1.741 121.619 119.800 0.129 0.000 2.375 224 Q HA 0.074 4.428 4.340 0.025 0.000 0.316 224 Q C 1.147 177.219 176.000 0.120 0.000 0.927 224 Q CA -0.109 55.776 55.803 0.137 0.000 1.029 224 Q CB 0.353 29.221 28.738 0.217 0.000 1.202 224 Q HN 0.439 nan 8.270 nan 0.000 0.431 225 T N 0.532 115.138 114.554 0.085 0.000 2.607 225 T HA -0.236 4.128 4.350 0.025 0.000 0.267 225 T C 1.677 176.412 174.700 0.058 0.000 1.049 225 T CA 1.691 63.832 62.100 0.068 0.000 1.162 225 T CB 0.126 69.019 68.868 0.042 0.000 0.863 225 T HN 0.251 nan 8.240 nan 0.000 0.424 226 Q N 0.852 120.679 119.800 0.045 0.000 2.291 226 Q HA -0.075 4.280 4.340 0.025 0.000 0.205 226 Q C 1.184 177.206 176.000 0.036 0.000 0.970 226 Q CA 1.122 56.945 55.803 0.034 0.000 0.876 226 Q CB -0.120 28.633 28.738 0.025 0.000 0.935 226 Q HN 0.445 nan 8.270 nan 0.000 0.455 227 D N -1.006 119.424 120.400 0.050 0.000 2.369 227 D HA 0.060 4.715 4.640 0.025 0.000 0.211 227 D C -0.406 175.924 176.300 0.049 0.000 1.077 227 D CA 0.209 54.235 54.000 0.042 0.000 0.842 227 D CB 0.455 41.283 40.800 0.047 0.000 0.947 227 D HN 0.032 nan 8.370 nan 0.000 0.509 228 T N 1.113 115.716 114.554 0.081 0.000 2.771 228 T HA 0.143 4.508 4.350 0.025 0.000 0.291 228 T C 0.151 174.904 174.700 0.088 0.000 0.954 228 T CA -0.425 61.746 62.100 0.118 0.000 1.045 228 T CB 1.970 70.950 68.868 0.187 0.000 0.917 228 T HN -0.009 nan 8.240 nan 0.000 0.484 229 E N 3.357 123.620 120.200 0.105 0.000 2.152 229 E HA 0.324 4.689 4.350 0.025 0.000 0.285 229 E C -1.113 175.518 176.600 0.053 0.000 1.043 229 E CA -0.685 55.766 56.400 0.085 0.000 0.839 229 E CB 0.366 30.157 29.700 0.151 0.000 1.069 229 E HN 0.284 nan 8.360 nan 0.000 0.399 230 L N 7.139 128.324 121.223 -0.063 0.000 2.318 230 L HA 0.269 4.624 4.340 0.025 0.000 0.277 230 L C -0.716 175.975 176.870 -0.299 0.000 1.008 230 L CA -0.875 53.878 54.840 -0.146 0.000 0.846 230 L CB 1.336 43.361 42.059 -0.057 0.000 1.220 230 L HN 0.452 nan 8.230 nan 0.000 0.423 231 V N 1.684 121.239 119.914 -0.598 0.000 2.881 231 V HA 0.384 4.519 4.120 0.025 0.000 0.303 231 V C 0.487 176.381 176.094 -0.332 0.000 1.070 231 V CA -0.742 61.209 62.300 -0.582 0.000 1.074 231 V CB 0.896 32.133 31.823 -0.977 0.000 1.012 231 V HN 0.891 nan 8.190 nan 0.000 0.482 232 E N 1.878 121.944 120.200 -0.224 0.000 2.414 232 E HA 0.081 4.446 4.350 0.025 0.000 0.263 232 E C 0.011 176.557 176.600 -0.090 0.000 1.000 232 E CA -0.161 56.163 56.400 -0.127 0.000 0.914 232 E CB 0.471 30.117 29.700 -0.091 0.000 0.948 232 E HN 0.918 nan 8.360 nan 0.000 0.444 233 T N 5.258 119.793 114.554 -0.031 0.000 2.934 233 T HA 0.029 4.394 4.350 0.025 0.000 0.306 233 T C 0.072 174.824 174.700 0.086 0.000 1.042 233 T CA 0.338 62.472 62.100 0.058 0.000 1.145 233 T CB 0.103 69.000 68.868 0.049 0.000 0.982 233 T HN 0.446 nan 8.240 nan 0.000 0.544 234 R N 3.064 123.660 120.500 0.158 0.000 2.686 234 R HA 0.561 4.916 4.340 0.025 0.000 0.283 234 R C -3.281 173.146 176.300 0.212 0.000 0.978 234 R CA -2.486 53.708 56.100 0.158 0.000 0.897 234 R CB 1.484 31.831 30.300 0.079 0.000 1.192 234 R HN 0.271 nan 8.270 nan 0.000 0.457 235 P HA 0.086 nan 4.420 nan 0.000 0.276 235 P C -0.030 177.180 177.300 -0.151 0.000 1.230 235 P CA -0.157 62.848 63.100 -0.160 0.000 0.776 235 P CB 1.661 33.296 31.700 -0.109 0.000 0.888 236 A N 3.222 125.896 122.820 -0.244 0.000 2.067 236 A HA 0.293 4.628 4.320 0.025 0.000 0.217 236 A C 1.669 179.184 177.584 -0.115 0.000 1.156 236 A CA 1.302 53.260 52.037 -0.132 0.000 0.683 236 A CB -1.210 17.713 19.000 -0.128 0.000 0.808 236 A HN 0.691 nan 8.150 nan 0.000 0.455 237 G N -0.052 108.653 108.800 -0.159 0.000 2.176 237 G HA2 -0.238 3.737 3.960 0.025 0.000 0.232 237 G HA3 -0.238 3.737 3.960 0.025 0.000 0.232 237 G C 0.123 174.958 174.900 -0.108 0.000 0.986 237 G CA 0.724 45.756 45.100 -0.113 0.000 0.643 237 G HN 0.872 nan 8.290 nan 0.000 0.522 238 D N -0.489 119.834 120.400 -0.129 0.000 2.593 238 D HA 0.338 4.992 4.640 0.025 0.000 0.241 238 D C 1.222 177.452 176.300 -0.118 0.000 1.257 238 D CA 0.325 54.264 54.000 -0.101 0.000 0.828 238 D CB -0.214 40.541 40.800 -0.075 0.000 1.049 238 D HN 1.113 nan 8.370 nan 0.000 0.490 239 R N -1.285 119.118 120.500 -0.163 0.000 3.606 239 R HA -0.244 4.111 4.340 0.025 0.000 0.439 239 R C -0.245 175.910 176.300 -0.243 0.000 0.585 239 R CA 1.816 57.818 56.100 -0.163 0.000 1.521 239 R CB -2.912 27.318 30.300 -0.116 0.000 2.112 239 R HN 0.334 nan 8.270 nan 0.000 0.375 240 T N -1.616 112.781 114.554 -0.263 0.000 2.824 240 T HA 0.684 5.049 4.350 0.025 0.000 0.277 240 T C 0.095 174.386 174.700 -0.681 0.000 0.975 240 T CA -0.309 61.636 62.100 -0.258 0.000 0.966 240 T CB 0.837 69.644 68.868 -0.102 0.000 1.054 240 T HN 0.216 nan 8.240 nan 0.000 0.533 241 F N -0.582 119.100 119.950 -0.446 0.000 2.640 241 F HA 0.612 5.154 4.527 0.025 0.000 0.324 241 F C 0.295 175.555 175.800 -0.900 0.000 1.077 241 F CA -1.041 56.580 58.000 -0.632 0.000 0.965 241 F CB 2.410 40.995 39.000 -0.693 0.000 1.351 241 F HN 0.568 nan 8.300 nan 0.000 0.487 242 Q N 0.976 120.660 119.800 -0.194 0.000 2.421 242 Q HA 0.608 4.963 4.340 0.025 0.000 0.280 242 Q C -1.479 174.726 176.000 0.342 0.000 1.085 242 Q CA -1.260 54.637 55.803 0.156 0.000 0.807 242 Q CB 3.794 32.664 28.738 0.220 0.000 1.405 242 Q HN 0.525 nan 8.270 nan 0.000 0.419 243 K N 1.581 122.264 120.400 0.471 0.000 2.568 243 K HA 0.517 4.852 4.320 0.025 0.000 0.273 243 K C -1.956 174.768 176.600 0.208 0.000 0.951 243 K CA -0.604 55.822 56.287 0.231 0.000 0.854 243 K CB 1.901 34.546 32.500 0.242 0.000 1.424 243 K HN 0.741 nan 8.250 nan 0.000 0.427 244 W N 0.929 122.191 121.300 -0.064 0.000 3.083 244 W HA 0.819 5.494 4.660 0.025 0.000 0.333 244 W C -1.893 174.535 176.519 -0.152 0.000 1.217 244 W CA -1.133 56.063 57.345 -0.247 0.000 1.170 244 W CB 1.342 30.341 29.460 -0.768 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.557 245 A N 1.355 124.396 122.820 0.369 0.000 2.374 245 A HA 0.876 5.211 4.320 0.025 0.000 0.305 245 A C -1.353 176.596 177.584 0.609 0.000 1.053 245 A CA -0.561 51.720 52.037 0.407 0.000 0.726 245 A CB 1.328 20.486 19.000 0.262 0.000 1.229 245 A HN 1.279 nan 8.150 nan 0.000 0.431 246 A N 1.305 124.419 122.820 0.491 0.000 2.414 246 A HA 0.822 5.157 4.320 0.025 0.000 0.306 246 A C -0.468 177.082 177.584 -0.057 0.000 1.054 246 A CA -0.253 51.888 52.037 0.175 0.000 0.724 246 A CB 1.412 20.432 19.000 0.033 0.000 1.267 246 A HN 2.150 nan 8.150 nan 0.000 0.418 247 V N -0.133 119.521 119.914 -0.435 0.000 2.823 247 V HA 0.798 4.933 4.120 0.025 0.000 0.312 247 V C -0.343 175.470 176.094 -0.467 0.000 1.072 247 V CA -0.895 61.131 62.300 -0.457 0.000 0.937 247 V CB 1.330 32.758 31.823 -0.659 0.000 1.013 247 V HN 0.657 nan 8.190 nan 0.000 0.430 248 V N 3.851 123.577 119.914 -0.313 0.000 2.461 248 V HA 0.496 4.631 4.120 0.025 0.000 0.275 248 V C 0.031 175.924 176.094 -0.335 0.000 1.047 248 V CA -0.180 61.947 62.300 -0.287 0.000 0.955 248 V CB 1.260 32.985 31.823 -0.163 0.000 0.988 248 V HN 0.748 nan 8.190 nan 0.000 0.471 249 V N 7.402 127.079 119.914 -0.395 0.000 2.531 249 V HA 0.387 4.522 4.120 0.025 0.000 0.301 249 V C -2.406 173.579 176.094 -0.180 0.000 1.034 249 V CA -2.131 59.920 62.300 -0.414 0.000 0.865 249 V CB 2.185 33.568 31.823 -0.734 0.000 0.995 249 V HN 0.704 nan 8.190 nan 0.000 0.424 250 P HA 0.077 nan 4.420 nan 0.000 0.265 250 P C -0.041 177.270 177.300 0.019 0.000 1.187 250 P CA 0.266 63.372 63.100 0.010 0.000 0.766 250 P CB 0.313 32.047 31.700 0.056 0.000 0.820 251 S N 2.183 117.900 115.700 0.028 0.000 2.558 251 S HA 0.269 4.754 4.470 0.025 0.000 0.293 251 S C 1.673 176.313 174.600 0.066 0.000 1.292 251 S CA 0.953 59.178 58.200 0.042 0.000 1.063 251 S CB -0.500 62.721 63.200 0.036 0.000 0.831 251 S HN 0.934 nan 8.310 nan 0.000 0.499 252 G N 2.353 111.204 108.800 0.084 0.000 2.184 252 G HA2 -0.285 3.690 3.960 0.025 0.000 0.264 252 G HA3 -0.285 3.690 3.960 0.025 0.000 0.264 252 G C 0.460 175.428 174.900 0.113 0.000 0.975 252 G CA 0.543 45.699 45.100 0.093 0.000 0.642 252 G HN 0.643 nan 8.290 nan 0.000 0.536 253 E N 0.043 120.322 120.200 0.131 0.000 2.474 253 E HA 0.337 4.702 4.350 0.025 0.000 0.195 253 E C 1.934 178.703 176.600 0.281 0.000 1.039 253 E CA 0.537 57.048 56.400 0.185 0.000 0.881 253 E CB 0.048 29.868 29.700 0.200 0.000 0.970 253 E HN 0.566 nan 8.360 nan 0.000 0.486 254 E N 0.327 120.668 120.200 0.235 0.000 2.130 254 E HA -0.207 4.157 4.350 0.025 0.000 0.196 254 E C 1.395 178.220 176.600 0.375 0.000 0.998 254 E CA 1.007 57.573 56.400 0.277 0.000 0.806 254 E CB 0.031 29.916 29.700 0.308 0.000 0.738 254 E HN 0.126 nan 8.360 nan 0.000 0.459 255 Q N -0.214 119.758 119.800 0.287 0.000 2.472 255 Q HA 0.042 4.397 4.340 0.025 0.000 0.208 255 Q C 1.394 177.515 176.000 0.201 0.000 0.958 255 Q CA 0.528 56.471 55.803 0.233 0.000 0.932 255 Q CB 0.167 28.997 28.738 0.154 0.000 1.007 255 Q HN 0.278 nan 8.270 nan 0.000 0.508 256 R N -0.935 119.685 120.500 0.200 0.000 2.275 256 R HA 0.027 4.382 4.340 0.025 0.000 0.199 256 R C -0.117 176.171 176.300 -0.019 0.000 0.989 256 R CA 0.259 56.390 56.100 0.050 0.000 1.016 256 R CB 0.320 30.586 30.300 -0.056 0.000 0.918 256 R HN 0.118 nan 8.270 nan 0.000 0.473 257 Y N 0.384 120.798 120.300 0.189 0.000 2.330 257 Y HA 0.212 4.777 4.550 0.025 0.000 0.336 257 Y C 0.401 176.572 175.900 0.451 0.000 1.036 257 Y CA -0.623 57.659 58.100 0.303 0.000 1.125 257 Y CB 1.817 40.370 38.460 0.156 0.000 1.194 257 Y HN -0.122 nan 8.280 nan 0.000 0.469 258 T N -0.395 114.507 114.554 0.580 0.000 2.861 258 T HA 0.444 4.808 4.350 0.025 0.000 0.287 258 T C -0.884 173.739 174.700 -0.129 0.000 1.003 258 T CA -0.851 61.384 62.100 0.225 0.000 0.977 258 T CB 1.026 69.930 68.868 0.060 0.000 0.996 258 T HN 0.750 nan 8.240 nan 0.000 0.448 259 c N 4.310 122.488 118.600 -0.704 0.000 2.350 259 c HA 0.621 5.206 4.570 0.025 0.000 0.348 259 c C -0.417 173.193 174.090 -0.801 0.000 1.260 259 c CA -0.296 55.423 56.329 -1.018 0.000 1.966 259 c CB -0.678 41.056 42.510 -1.292 0.000 2.380 259 c HN 0.994 nan 8.230 nan 0.000 0.535 260 H N 4.032 122.932 119.070 -0.284 0.000 2.529 260 H HA 0.557 5.128 4.556 0.025 0.000 0.348 260 H C -0.977 174.266 175.328 -0.141 0.000 1.079 260 H CA -0.340 55.618 56.048 -0.150 0.000 1.198 260 H CB 1.836 31.543 29.762 -0.091 0.000 1.521 260 H HN 0.514 nan 8.280 nan 0.000 0.514 261 V N 3.723 123.622 119.914 -0.024 0.000 2.483 261 V HA 0.243 4.378 4.120 0.025 0.000 0.297 261 V C -0.342 175.742 176.094 -0.018 0.000 1.027 261 V CA -0.793 61.478 62.300 -0.049 0.000 0.855 261 V CB 2.003 33.783 31.823 -0.072 0.000 0.995 261 V HN 0.711 nan 8.190 nan 0.000 0.424 262 Q N 3.918 123.702 119.800 -0.026 0.000 2.330 262 Q HA 0.590 4.945 4.340 0.025 0.000 0.269 262 Q C -1.105 174.896 176.000 0.002 0.000 1.022 262 Q CA -0.526 55.269 55.803 -0.013 0.000 0.796 262 Q CB 2.495 31.217 28.738 -0.027 0.000 1.271 262 Q HN 0.824 nan 8.270 nan 0.000 0.450 263 H N 1.314 120.329 119.070 -0.091 0.000 2.996 263 H HA 0.053 4.624 4.556 0.024 0.000 0.368 263 H C 0.012 175.315 175.328 -0.042 0.000 1.185 263 H CA -0.234 55.756 56.048 -0.097 0.000 1.160 263 H CB 1.847 31.527 29.762 -0.136 0.000 1.820 263 H HN 0.900 nan 8.280 nan 0.000 0.547 264 E N 1.841 121.775 120.200 -0.444 0.000 2.268 264 E HA -0.046 4.318 4.350 0.025 0.000 0.195 264 E C 1.304 177.903 176.600 -0.001 0.000 0.995 264 E CA 1.071 57.351 56.400 -0.200 0.000 0.836 264 E CB -0.088 29.464 29.700 -0.248 0.000 0.763 264 E HN 0.645 nan 8.360 nan 0.000 0.491 265 G N 1.039 109.978 108.800 0.231 0.000 2.848 265 G HA2 0.053 4.028 3.960 0.025 0.000 0.208 265 G HA3 0.053 4.028 3.960 0.025 0.000 0.208 265 G C 0.425 175.438 174.900 0.189 0.000 1.152 265 G CA -0.117 45.158 45.100 0.292 0.000 0.789 265 G HN 0.109 nan 8.290 nan 0.000 0.531 266 L N 1.220 122.535 121.223 0.153 0.000 2.280 266 L HA 0.296 4.651 4.340 0.025 0.000 0.287 266 L C -1.035 175.867 176.870 0.053 0.000 1.023 266 L CA -1.936 52.958 54.840 0.089 0.000 0.819 266 L CB 2.171 44.277 42.059 0.078 0.000 1.212 266 L HN -0.089 nan 8.230 nan 0.000 0.420 267 P HA -0.117 nan 4.420 nan 0.000 0.215 267 P C -0.152 177.161 177.300 0.022 0.000 1.157 267 P CA 1.366 64.484 63.100 0.029 0.000 0.868 267 P CB 0.292 32.009 31.700 0.028 0.000 0.788 268 K N -0.727 119.687 120.400 0.023 0.000 2.318 268 K HA 0.496 4.831 4.320 0.025 0.000 0.249 268 K C -2.652 173.961 176.600 0.022 0.000 0.942 268 K CA -2.473 53.826 56.287 0.020 0.000 0.808 268 K CB 0.948 33.459 32.500 0.019 0.000 1.189 268 K HN -0.166 nan 8.250 nan 0.000 0.428 269 P HA 0.027 nan 4.420 nan 0.000 0.268 269 P C -0.893 176.422 177.300 0.025 0.000 1.208 269 P CA -0.045 63.070 63.100 0.025 0.000 0.777 269 P CB 0.448 32.166 31.700 0.031 0.000 0.875 270 L N 1.527 122.757 121.223 0.012 0.000 2.343 270 L HA 0.473 4.828 4.340 0.025 0.000 0.275 270 L C 0.408 177.251 176.870 -0.046 0.000 1.056 270 L CA -0.260 54.574 54.840 -0.011 0.000 0.804 270 L CB 1.216 43.262 42.059 -0.022 0.000 1.203 270 L HN 0.275 nan 8.230 nan 0.000 0.440 271 T N 3.415 117.926 114.554 -0.071 0.000 2.809 271 T HA 0.690 5.055 4.350 0.025 0.000 0.284 271 T C -0.554 174.060 174.700 -0.144 0.000 0.992 271 T CA -0.452 61.538 62.100 -0.182 0.000 0.957 271 T CB 1.333 70.143 68.868 -0.097 0.000 0.942 271 T HN 0.138 nan 8.240 nan 0.000 0.439 272 L N 3.395 124.493 121.223 -0.207 0.000 2.341 272 L HA 0.791 5.146 4.340 0.025 0.000 0.267 272 L C 0.132 176.973 176.870 -0.049 0.000 1.009 272 L CA -0.944 53.839 54.840 -0.095 0.000 0.819 272 L CB 1.838 43.849 42.059 -0.080 0.000 1.323 272 L HN 0.630 nan 8.230 nan 0.000 0.425 273 R N 0.220 120.768 120.500 0.080 0.000 2.774 273 R HA 0.369 4.724 4.340 0.025 0.000 0.272 273 R C -1.285 175.196 176.300 0.301 0.000 1.000 273 R CA -0.834 55.404 56.100 0.229 0.000 0.906 273 R CB 1.371 31.788 30.300 0.195 0.000 1.227 273 R HN 0.755 nan 8.270 nan 0.000 0.468 274 W N 3.079 124.508 121.300 0.215 0.000 2.347 274 W HA 0.017 4.691 4.660 0.024 0.000 0.333 274 W C -1.225 175.343 176.519 0.083 0.000 1.383 274 W CA 0.480 57.919 57.345 0.155 0.000 1.283 274 W CB 0.713 30.263 29.460 0.150 0.000 1.253 274 W HN 0.640 nan 8.180 nan 0.000 0.563 275 E N 7.855 127.717 120.200 -0.563 0.000 2.346 275 E HA 0.196 4.561 4.350 0.025 0.000 0.239 275 E C -1.772 174.126 176.600 -1.170 0.000 0.943 275 E CA -1.580 54.404 56.400 -0.693 0.000 0.751 275 E CB 1.198 30.725 29.700 -0.289 0.000 1.241 275 E HN 0.314 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.493 63.100 -1.011 0.000 0.800 276 P CB 0.000 31.330 31.700 -0.617 0.000 0.726