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 1jk8_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPEDFVYQFK GMcYFTNGTE RVRLVTRYIY NREEYARFDS DVGVYRAVTP DATA SEQUENCE LGPPAAEYWN SQKEVLERTR AELDTVcRHN YQLELRTTLQ RRVEPTVTIS DATA SEQUENCE PSRTEALNHH NLLVcSVTDF YPAQIKVRWF RNDQEETTGV VSTPLIRNGD DATA SEQUENCE WTFQILVMLE MTPQRGDVYT cHVEHPSLQN PIIVEWRAQS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.574 174.600 -0.043 0.000 1.055 3 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 3 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 4 P HA 0.314 nan 4.420 nan 0.000 0.271 4 P C -0.410 176.823 177.300 -0.110 0.000 1.233 4 P CA -0.615 62.447 63.100 -0.063 0.000 0.789 4 P CB 0.357 32.027 31.700 -0.051 0.000 0.951 5 E N 0.461 120.568 120.200 -0.154 0.000 2.266 5 E HA 0.416 4.739 4.350 -0.046 0.000 0.277 5 E C -0.897 175.446 176.600 -0.427 0.000 1.018 5 E CA -0.804 55.418 56.400 -0.297 0.000 0.840 5 E CB 1.098 30.596 29.700 -0.337 0.000 1.082 5 E HN 0.228 nan 8.360 nan 0.000 0.395 6 D N 1.979 122.070 120.400 -0.515 0.000 2.646 6 D HA 0.314 4.926 4.640 -0.046 0.000 0.245 6 D C -1.794 174.162 176.300 -0.573 0.000 1.099 6 D CA -0.734 53.005 54.000 -0.435 0.000 0.849 6 D CB 0.951 41.632 40.800 -0.198 0.000 1.448 6 D HN 0.310 nan 8.370 nan 0.000 0.489 7 F N 2.365 122.315 119.950 0.001 0.000 2.375 7 F HA 0.408 4.938 4.527 0.005 0.000 0.361 7 F C 0.026 175.831 175.800 0.008 0.000 1.117 7 F CA -0.866 57.126 58.000 -0.013 0.000 1.037 7 F CB 1.583 40.638 39.000 0.092 0.000 1.192 7 F HN -0.042 nan 8.300 nan 0.000 0.452 8 V N 4.059 124.017 119.914 0.073 0.000 2.513 8 V HA 0.391 4.483 4.120 -0.046 0.000 0.299 8 V C -1.077 175.121 176.094 0.172 0.000 1.035 8 V CA -1.165 61.193 62.300 0.097 0.000 0.889 8 V CB 1.836 33.666 31.823 0.012 0.000 0.988 8 V HN 0.619 nan 8.190 nan 0.000 0.440 9 Y N 3.037 123.432 120.300 0.158 0.000 2.446 9 Y HA 0.642 5.162 4.550 -0.050 0.000 0.345 9 Y C -0.153 175.866 175.900 0.198 0.000 0.984 9 Y CA -0.388 57.858 58.100 0.244 0.000 1.058 9 Y CB 2.023 40.655 38.460 0.287 0.000 1.220 9 Y HN 0.634 nan 8.280 nan 0.000 0.455 10 Q N 5.087 124.839 119.800 -0.080 0.000 2.331 10 Q HA 0.380 4.692 4.340 -0.046 0.000 0.272 10 Q C -2.088 173.949 176.000 0.061 0.000 1.062 10 Q CA -0.926 54.912 55.803 0.059 0.000 0.806 10 Q CB 3.270 32.001 28.738 -0.013 0.000 1.312 10 Q HN 0.624 nan 8.270 nan 0.000 0.431 11 F N 2.005 121.965 119.950 0.017 0.000 2.539 11 F HA 0.516 5.014 4.527 -0.048 0.000 0.318 11 F C -1.446 174.285 175.800 -0.115 0.000 1.135 11 F CA -0.504 57.430 58.000 -0.109 0.000 0.915 11 F CB 1.255 40.226 39.000 -0.049 0.000 1.176 11 F HN 0.269 nan 8.300 nan 0.000 0.440 12 K N 4.543 124.309 120.400 -1.057 0.000 2.413 12 K HA 0.600 4.892 4.320 -0.046 0.000 0.257 12 K C -0.422 175.562 176.600 -1.027 0.000 0.946 12 K CA -0.964 54.832 56.287 -0.819 0.000 0.823 12 K CB 2.071 34.339 32.500 -0.388 0.000 1.109 12 K HN 0.835 nan 8.250 nan 0.000 0.427 13 G N 3.970 112.305 108.800 -0.774 0.000 2.428 13 G HA2 0.453 4.386 3.960 -0.046 0.000 0.320 13 G HA3 0.453 4.386 3.960 -0.046 0.000 0.320 13 G C -0.362 174.387 174.900 -0.252 0.000 1.098 13 G CA -0.525 44.310 45.100 -0.441 0.000 0.984 13 G HN 0.403 nan 8.290 nan 0.000 0.444 14 M N 1.415 120.888 119.600 -0.213 0.000 2.456 14 M HA 0.402 4.854 4.480 -0.046 0.000 0.324 14 M C -0.837 175.293 176.300 -0.283 0.000 1.124 14 M CA -0.568 54.577 55.300 -0.257 0.000 0.959 14 M CB 2.623 35.054 32.600 -0.282 0.000 1.692 14 M HN 0.286 nan 8.290 nan 0.000 0.444 15 c N 2.249 120.582 118.600 -0.445 0.000 2.408 15 c HA 0.622 5.164 4.570 -0.046 0.000 0.321 15 c C -1.060 172.523 174.090 -0.844 0.000 1.245 15 c CA -0.894 55.109 56.329 -0.542 0.000 1.523 15 c CB 0.320 42.504 42.510 -0.542 0.000 2.178 15 c HN 0.681 nan 8.230 nan 0.000 0.488 16 Y N 1.962 121.971 120.300 -0.486 0.000 2.334 16 Y HA 0.609 5.131 4.550 -0.047 0.000 0.336 16 Y C -0.164 175.506 175.900 -0.384 0.000 0.960 16 Y CA -0.502 57.403 58.100 -0.324 0.000 1.164 16 Y CB 0.612 38.981 38.460 -0.152 0.000 1.155 16 Y HN 0.539 nan 8.280 nan 0.000 0.478 17 F N 1.355 121.392 119.950 0.144 0.000 2.458 17 F HA 0.651 5.151 4.527 -0.046 0.000 0.336 17 F C 0.075 175.930 175.800 0.091 0.000 1.114 17 F CA -0.828 57.230 58.000 0.096 0.000 0.987 17 F CB 1.994 41.084 39.000 0.150 0.000 1.130 17 F HN 0.232 nan 8.300 nan 0.000 0.458 18 T N 2.146 116.839 114.554 0.231 0.000 2.928 18 T HA 0.286 4.608 4.350 -0.046 0.000 0.296 18 T C -0.637 174.119 174.700 0.093 0.000 1.000 18 T CA -1.134 61.050 62.100 0.140 0.000 0.989 18 T CB 1.111 70.033 68.868 0.089 0.000 1.005 18 T HN 0.715 nan 8.240 nan 0.000 0.442 19 N N 2.452 121.199 118.700 0.079 0.000 2.610 19 N HA -0.131 4.581 4.740 -0.046 0.000 0.271 19 N C 0.903 176.426 175.510 0.022 0.000 1.146 19 N CA 1.102 54.180 53.050 0.047 0.000 0.711 19 N CB -1.015 37.490 38.487 0.030 0.000 0.883 19 N HN 1.347 nan 8.380 nan 0.000 0.548 20 G N 1.419 110.239 108.800 0.034 0.000 2.622 20 G HA2 -0.405 3.527 3.960 -0.046 0.000 0.307 20 G HA3 -0.405 3.527 3.960 -0.046 0.000 0.307 20 G C 0.550 175.284 174.900 -0.277 0.000 1.226 20 G CA 1.190 46.261 45.100 -0.048 0.000 0.997 20 G HN 1.358 nan 8.290 nan 0.000 0.551 21 T N -1.455 112.927 114.554 -0.287 0.000 3.266 21 T HA 0.564 4.886 4.350 -0.046 0.000 0.278 21 T C 1.197 175.851 174.700 -0.077 0.000 1.010 21 T CA 1.020 62.968 62.100 -0.255 0.000 0.909 21 T CB 1.250 69.920 68.868 -0.329 0.000 1.122 21 T HN 0.706 nan 8.240 nan 0.000 0.536 22 E N 2.045 122.219 120.200 -0.042 0.000 2.028 22 E HA -0.074 4.248 4.350 -0.046 0.000 0.191 22 E C 0.344 176.947 176.600 0.005 0.000 0.988 22 E CA 0.681 57.075 56.400 -0.011 0.000 0.799 22 E CB 0.296 29.996 29.700 -0.001 0.000 0.755 22 E HN 0.480 nan 8.360 nan 0.000 0.447 23 R N 0.362 120.874 120.500 0.021 0.000 2.409 23 R HA 0.441 4.753 4.340 -0.046 0.000 0.313 23 R C -1.381 174.947 176.300 0.046 0.000 0.953 23 R CA -0.531 55.585 56.100 0.027 0.000 0.849 23 R CB 2.418 32.733 30.300 0.025 0.000 1.171 23 R HN -0.084 nan 8.270 nan 0.000 0.458 24 V N 3.393 123.323 119.914 0.026 0.000 2.531 24 V HA 0.487 4.580 4.120 -0.046 0.000 0.301 24 V C -0.368 175.712 176.094 -0.023 0.000 1.034 24 V CA -0.864 61.433 62.300 -0.006 0.000 0.865 24 V CB 2.053 33.888 31.823 0.020 0.000 0.995 24 V HN 0.661 nan 8.190 nan 0.000 0.424 25 R N 4.237 124.715 120.500 -0.036 0.000 2.480 25 R HA 0.736 5.048 4.340 -0.046 0.000 0.306 25 R C -1.572 174.765 176.300 0.062 0.000 0.958 25 R CA -0.702 55.409 56.100 0.019 0.000 0.861 25 R CB 1.803 32.110 30.300 0.012 0.000 1.171 25 R HN 0.658 nan 8.270 nan 0.000 0.445 26 L N 4.046 125.308 121.223 0.065 0.000 2.307 26 L HA 0.648 4.961 4.340 -0.046 0.000 0.284 26 L C -1.610 175.346 176.870 0.144 0.000 1.023 26 L CA -0.357 54.533 54.840 0.083 0.000 0.810 26 L CB 2.073 44.181 42.059 0.081 0.000 1.231 26 L HN 0.345 nan 8.230 nan 0.000 0.423 27 V N 3.166 123.166 119.914 0.144 0.000 2.567 27 V HA 0.503 4.595 4.120 -0.046 0.000 0.298 27 V C -0.125 176.008 176.094 0.065 0.000 1.047 27 V CA -0.064 62.321 62.300 0.142 0.000 0.880 27 V CB 1.837 33.766 31.823 0.178 0.000 1.009 27 V HN 0.975 nan 8.190 nan 0.000 0.429 28 T N 2.449 117.064 114.554 0.102 0.000 2.795 28 T HA 0.780 5.102 4.350 -0.046 0.000 0.282 28 T C -0.402 174.313 174.700 0.026 0.000 0.980 28 T CA -0.841 61.252 62.100 -0.011 0.000 1.012 28 T CB 1.355 70.340 68.868 0.195 0.000 0.936 28 T HN 0.629 nan 8.240 nan 0.000 0.457 29 R N 2.099 122.464 120.500 -0.224 0.000 2.513 29 R HA 0.428 4.740 4.340 -0.046 0.000 0.301 29 R C -1.468 174.715 176.300 -0.194 0.000 0.968 29 R CA -0.819 55.227 56.100 -0.091 0.000 0.872 29 R CB 1.526 31.766 30.300 -0.100 0.000 1.177 29 R HN 0.618 nan 8.270 nan 0.000 0.444 30 Y N 3.050 123.355 120.300 0.008 0.000 2.335 30 Y HA 0.434 4.956 4.550 -0.047 0.000 0.339 30 Y C 0.024 175.714 175.900 -0.350 0.000 0.987 30 Y CA -0.769 57.274 58.100 -0.094 0.000 1.140 30 Y CB 1.001 39.383 38.460 -0.129 0.000 1.173 30 Y HN 0.369 nan 8.280 nan 0.000 0.486 31 I N 3.557 124.010 120.570 -0.195 0.000 2.569 31 I HA 0.258 4.400 4.170 -0.046 0.000 0.296 31 I C -1.246 174.846 176.117 -0.041 0.000 1.028 31 I CA -1.030 60.242 61.300 -0.047 0.000 1.082 31 I CB 1.683 39.656 38.000 -0.043 0.000 1.264 31 I HN 0.424 nan 8.210 nan 0.000 0.429 32 Y N 7.216 127.592 120.300 0.127 0.000 2.388 32 Y HA 0.418 4.944 4.550 -0.039 0.000 0.328 32 Y C 0.611 176.580 175.900 0.115 0.000 0.963 32 Y CA -0.433 57.741 58.100 0.124 0.000 1.240 32 Y CB 0.149 38.697 38.460 0.147 0.000 1.118 32 Y HN 0.754 nan 8.280 nan 0.000 0.484 33 N N 2.827 121.365 118.700 -0.269 0.000 3.084 33 N HA -0.307 4.406 4.740 -0.046 0.000 0.197 33 N C 0.388 175.858 175.510 -0.067 0.000 0.452 33 N CA 1.990 54.910 53.050 -0.216 0.000 1.891 33 N CB -0.688 37.624 38.487 -0.292 0.000 1.456 33 N HN 0.755 nan 8.380 nan 0.000 0.380 34 R N 2.191 122.677 120.500 -0.022 0.000 2.572 34 R HA 0.131 4.443 4.340 -0.046 0.000 0.370 34 R C -0.421 175.909 176.300 0.051 0.000 1.005 34 R CA 0.025 56.131 56.100 0.010 0.000 1.146 34 R CB 0.644 30.945 30.300 0.002 0.000 1.390 34 R HN 0.610 nan 8.270 nan 0.000 0.553 35 E N 1.002 121.264 120.200 0.103 0.000 2.129 35 E HA 0.159 4.481 4.350 -0.046 0.000 0.268 35 E C -0.969 175.752 176.600 0.202 0.000 0.900 35 E CA -0.531 55.958 56.400 0.148 0.000 0.755 35 E CB 1.363 31.169 29.700 0.177 0.000 1.117 35 E HN -0.075 nan 8.360 nan 0.000 0.410 36 E N 4.251 124.531 120.200 0.134 0.000 2.081 36 E HA -0.035 4.287 4.350 -0.046 0.000 0.270 36 E C -0.372 176.326 176.600 0.163 0.000 1.180 36 E CA -0.208 56.253 56.400 0.102 0.000 0.926 36 E CB 0.216 29.951 29.700 0.058 0.000 1.035 36 E HN 0.769 nan 8.360 nan 0.000 0.418 37 Y N 3.179 123.578 120.300 0.165 0.000 2.500 37 Y HA 0.497 5.019 4.550 -0.047 0.000 0.270 37 Y C -0.006 176.001 175.900 0.177 0.000 1.134 37 Y CA -0.075 58.115 58.100 0.150 0.000 1.293 37 Y CB 0.517 39.056 38.460 0.131 0.000 1.063 37 Y HN 0.298 nan 8.280 nan 0.000 0.534 38 A N 1.230 123.970 122.820 -0.132 0.000 2.589 38 A HA 0.831 5.123 4.320 -0.046 0.000 0.296 38 A C -1.007 176.741 177.584 0.273 0.000 1.062 38 A CA -0.844 51.243 52.037 0.084 0.000 0.686 38 A CB 1.634 20.659 19.000 0.042 0.000 1.282 38 A HN 0.513 nan 8.150 nan 0.000 0.404 39 R N 0.156 120.868 120.500 0.355 0.000 2.733 39 R HA 0.757 5.069 4.340 -0.046 0.000 0.272 39 R C -2.258 174.223 176.300 0.303 0.000 1.029 39 R CA -0.673 55.649 56.100 0.369 0.000 0.888 39 R CB 0.933 31.341 30.300 0.180 0.000 1.251 39 R HN 1.056 nan 8.270 nan 0.000 0.464 40 F N 1.814 121.788 119.950 0.041 0.000 2.539 40 F HA 0.432 4.931 4.527 -0.047 0.000 0.318 40 F C -1.490 174.246 175.800 -0.107 0.000 1.135 40 F CA -0.569 57.305 58.000 -0.210 0.000 0.915 40 F CB 2.016 40.664 39.000 -0.586 0.000 1.176 40 F HN 0.615 nan 8.300 nan 0.000 0.440 41 D N 3.328 123.425 120.400 -0.505 0.000 2.492 41 D HA 0.156 4.768 4.640 -0.046 0.000 0.248 41 D C 0.663 176.732 176.300 -0.386 0.000 1.101 41 D CA -0.104 53.741 54.000 -0.259 0.000 0.840 41 D CB 2.223 42.900 40.800 -0.205 0.000 1.209 41 D HN 0.619 nan 8.370 nan 0.000 0.524 42 S N 2.720 118.377 115.700 -0.071 0.000 2.440 42 S HA -0.183 4.260 4.470 -0.046 0.000 0.238 42 S C 1.009 175.563 174.600 -0.077 0.000 1.010 42 S CA 0.786 58.991 58.200 0.008 0.000 0.972 42 S CB 0.048 63.315 63.200 0.111 0.000 0.774 42 S HN 0.436 nan 8.310 nan 0.000 0.501 43 D N 1.002 121.337 120.400 -0.109 0.000 2.264 43 D HA 0.041 4.653 4.640 -0.046 0.000 0.208 43 D C 1.764 177.994 176.300 -0.117 0.000 0.966 43 D CA 0.637 54.580 54.000 -0.095 0.000 0.864 43 D CB -0.008 40.734 40.800 -0.096 0.000 0.933 43 D HN 0.430 nan 8.370 nan 0.000 0.499 44 V N -1.239 118.561 119.914 -0.191 0.000 2.908 44 V HA 0.282 4.374 4.120 -0.046 0.000 0.240 44 V C 1.708 177.679 176.094 -0.206 0.000 1.117 44 V CA 0.881 63.070 62.300 -0.185 0.000 1.133 44 V CB 0.413 32.111 31.823 -0.208 0.000 0.857 44 V HN 0.275 nan 8.190 nan 0.000 0.478 45 G N 0.244 108.814 108.800 -0.383 0.000 2.141 45 G HA2 -0.172 3.760 3.960 -0.046 0.000 0.231 45 G HA3 -0.172 3.760 3.960 -0.046 0.000 0.231 45 G C -0.116 174.651 174.900 -0.221 0.000 0.984 45 G CA 0.286 45.224 45.100 -0.269 0.000 0.660 45 G HN 0.670 nan 8.290 nan 0.000 0.525 46 V N -0.445 119.204 119.914 -0.441 0.000 3.049 46 V HA 0.730 4.822 4.120 -0.046 0.000 0.309 46 V C -0.473 175.545 176.094 -0.127 0.000 1.148 46 V CA -1.581 60.682 62.300 -0.063 0.000 0.990 46 V CB 1.656 33.500 31.823 0.035 0.000 1.039 46 V HN 0.288 nan 8.190 nan 0.000 0.430 47 Y N 4.365 124.818 120.300 0.255 0.000 2.411 47 Y HA 0.535 5.057 4.550 -0.047 0.000 0.333 47 Y C 0.792 176.781 175.900 0.148 0.000 1.186 47 Y CA 0.193 58.474 58.100 0.301 0.000 1.381 47 Y CB 0.564 39.290 38.460 0.442 0.000 1.273 47 Y HN 0.367 nan 8.280 nan 0.000 0.546 48 R N 1.627 122.287 120.500 0.267 0.000 2.621 48 R HA 0.602 4.915 4.340 -0.046 0.000 0.292 48 R C -1.061 175.345 176.300 0.177 0.000 0.969 48 R CA -1.270 54.925 56.100 0.159 0.000 0.887 48 R CB 1.787 32.126 30.300 0.066 0.000 1.180 48 R HN 0.707 nan 8.270 nan 0.000 0.450 49 A N 2.281 125.181 122.820 0.134 0.000 2.347 49 A HA 0.225 4.518 4.320 -0.046 0.000 0.287 49 A C 1.154 178.807 177.584 0.115 0.000 1.199 49 A CA -0.436 51.680 52.037 0.133 0.000 0.851 49 A CB 0.489 19.545 19.000 0.095 0.000 1.118 49 A HN 0.634 nan 8.150 nan 0.000 0.525 50 V N 2.628 122.621 119.914 0.133 0.000 2.878 50 V HA 0.125 4.217 4.120 -0.046 0.000 0.250 50 V C 0.860 177.015 176.094 0.103 0.000 1.075 50 V CA 2.202 64.564 62.300 0.104 0.000 1.096 50 V CB -0.607 31.276 31.823 0.100 0.000 0.724 50 V HN 1.061 nan 8.190 nan 0.000 0.467 51 T N -3.331 111.304 114.554 0.134 0.000 2.864 51 T HA 0.548 4.870 4.350 -0.046 0.000 0.289 51 T C -2.239 172.517 174.700 0.093 0.000 1.082 51 T CA -1.150 61.017 62.100 0.112 0.000 1.009 51 T CB 1.308 70.257 68.868 0.136 0.000 1.234 51 T HN 0.069 nan 8.240 nan 0.000 0.526 52 P HA 0.066 nan 4.420 nan 0.000 0.239 52 P C 1.041 178.344 177.300 0.004 0.000 1.184 52 P CA 0.102 63.219 63.100 0.027 0.000 0.760 52 P CB 0.062 31.771 31.700 0.015 0.000 0.884 53 L N -0.457 120.779 121.223 0.021 0.000 2.529 53 L HA 0.345 4.657 4.340 -0.046 0.000 0.223 53 L C 2.031 178.866 176.870 -0.058 0.000 1.113 53 L CA 1.172 55.967 54.840 -0.075 0.000 0.861 53 L CB -0.921 41.068 42.059 -0.117 0.000 1.012 53 L HN -0.084 nan 8.230 nan 0.000 0.461 54 G N -1.141 107.742 108.800 0.139 0.000 2.887 54 G HA2 0.069 4.001 3.960 -0.046 0.000 0.211 54 G HA3 0.069 4.001 3.960 -0.046 0.000 0.211 54 G C -0.978 173.956 174.900 0.056 0.000 1.152 54 G CA 0.147 45.393 45.100 0.243 0.000 0.769 54 G HN 0.311 nan 8.290 nan 0.000 0.541 55 P HA -0.092 nan 4.420 nan 0.000 0.216 55 P C -1.421 175.825 177.300 -0.090 0.000 1.153 55 P CA 1.257 64.341 63.100 -0.026 0.000 0.858 55 P CB -0.534 31.153 31.700 -0.022 0.000 0.789 56 P HA -0.108 nan 4.420 nan 0.000 0.220 56 P C 1.305 178.424 177.300 -0.302 0.000 1.148 56 P CA 1.729 64.718 63.100 -0.186 0.000 0.803 56 P CB -0.483 31.099 31.700 -0.196 0.000 0.782 57 A N 0.022 122.614 122.820 -0.379 0.000 1.850 57 A HA 0.092 4.384 4.320 -0.046 0.000 0.212 57 A C 2.313 179.332 177.584 -0.941 0.000 1.208 57 A CA 1.541 53.051 52.037 -0.879 0.000 0.609 57 A CB -1.562 16.965 19.000 -0.789 0.000 0.860 57 A HN 0.136 nan 8.150 nan 0.000 0.448 58 A N -0.042 122.555 122.820 -0.370 0.000 1.917 58 A HA -0.237 4.055 4.320 -0.046 0.000 0.219 58 A C 1.919 179.469 177.584 -0.056 0.000 1.182 58 A CA 1.962 53.968 52.037 -0.050 0.000 0.633 58 A CB -0.666 18.398 19.000 0.106 0.000 0.819 58 A HN 0.642 nan 8.150 nan 0.000 0.448 59 E N -1.825 118.321 120.200 -0.090 0.000 2.051 59 E HA -0.213 4.109 4.350 -0.046 0.000 0.192 59 E C 1.936 178.512 176.600 -0.040 0.000 0.991 59 E CA 1.474 57.850 56.400 -0.039 0.000 0.799 59 E CB -0.331 29.345 29.700 -0.039 0.000 0.748 59 E HN 0.746 nan 8.360 nan 0.000 0.449 60 Y N 0.401 120.517 120.300 -0.308 0.000 2.097 60 Y HA -0.262 4.261 4.550 -0.046 0.000 0.282 60 Y C 1.801 177.607 175.900 -0.158 0.000 1.152 60 Y CA 1.535 59.455 58.100 -0.299 0.000 1.136 60 Y CB -0.401 37.762 38.460 -0.495 0.000 0.975 60 Y HN 0.163 nan 8.280 nan 0.000 0.498 61 W N 0.345 121.465 121.300 -0.300 0.000 2.388 61 W HA -0.126 4.505 4.660 -0.048 0.000 0.294 61 W C 2.065 178.431 176.519 -0.255 0.000 1.212 61 W CA 0.978 58.026 57.345 -0.495 0.000 1.271 61 W CB -1.418 27.496 29.460 -0.911 0.000 1.126 61 W HN 0.170 nan 8.180 nan 0.000 0.535 62 N N 0.333 119.100 118.700 0.112 0.000 2.381 62 N HA -0.123 4.589 4.740 -0.046 0.000 0.182 62 N C 1.756 177.314 175.510 0.081 0.000 1.025 62 N CA 1.617 54.769 53.050 0.170 0.000 0.888 62 N CB -0.485 38.114 38.487 0.187 0.000 0.965 62 N HN 0.114 nan 8.380 nan 0.000 0.438 63 S N -0.375 115.334 115.700 0.016 0.000 2.561 63 S HA 0.037 4.479 4.470 -0.046 0.000 0.225 63 S C 0.504 175.090 174.600 -0.024 0.000 0.977 63 S CA 0.034 58.234 58.200 0.000 0.000 0.926 63 S CB -0.010 63.189 63.200 -0.002 0.000 0.769 63 S HN 0.216 nan 8.310 nan 0.000 0.533 64 Q N 1.296 121.069 119.800 -0.047 0.000 2.394 64 Q HA 0.343 4.655 4.340 -0.046 0.000 0.259 64 Q C 0.570 176.564 176.000 -0.010 0.000 1.021 64 Q CA -0.659 55.109 55.803 -0.058 0.000 0.805 64 Q CB 1.741 30.394 28.738 -0.142 0.000 1.226 64 Q HN 0.168 nan 8.270 nan 0.000 0.476 65 K N 2.698 123.099 120.400 0.002 0.000 2.001 65 K HA -0.262 4.030 4.320 -0.046 0.000 0.214 65 K C 0.666 177.274 176.600 0.013 0.000 1.050 65 K CA 2.069 58.367 56.287 0.019 0.000 0.934 65 K CB 0.354 32.863 32.500 0.015 0.000 0.718 65 K HN 0.517 nan 8.250 nan 0.000 0.443 66 E N 0.398 120.595 120.200 -0.005 0.000 2.160 66 E HA -0.125 4.197 4.350 -0.046 0.000 0.195 66 E C 1.959 178.545 176.600 -0.023 0.000 0.991 66 E CA 1.030 57.422 56.400 -0.013 0.000 0.810 66 E CB -0.126 29.562 29.700 -0.021 0.000 0.742 66 E HN 0.129 nan 8.360 nan 0.000 0.466 67 V N 0.534 120.429 119.914 -0.032 0.000 2.358 67 V HA -0.208 3.884 4.120 -0.046 0.000 0.246 67 V C 2.171 178.268 176.094 0.005 0.000 1.047 67 V CA 1.322 63.593 62.300 -0.049 0.000 1.035 67 V CB -0.380 31.385 31.823 -0.097 0.000 0.658 67 V HN 0.254 nan 8.190 nan 0.000 0.452 68 L N -0.426 120.839 121.223 0.070 0.000 2.027 68 L HA -0.178 4.135 4.340 -0.046 0.000 0.206 68 L C 2.638 179.531 176.870 0.039 0.000 1.074 68 L CA 1.721 56.638 54.840 0.129 0.000 0.745 68 L CB -0.500 41.667 42.059 0.180 0.000 0.898 68 L HN 0.387 nan 8.230 nan 0.000 0.433 69 E N -0.341 119.876 120.200 0.028 0.000 2.031 69 E HA -0.261 4.062 4.350 -0.046 0.000 0.193 69 E C 2.290 178.875 176.600 -0.024 0.000 0.994 69 E CA 1.009 57.416 56.400 0.012 0.000 0.800 69 E CB -0.105 29.603 29.700 0.014 0.000 0.752 69 E HN 0.292 nan 8.360 nan 0.000 0.447 70 R N 0.343 120.819 120.500 -0.040 0.000 2.091 70 R HA -0.146 4.166 4.340 -0.046 0.000 0.238 70 R C 2.313 178.551 176.300 -0.104 0.000 1.136 70 R CA 1.888 57.952 56.100 -0.061 0.000 0.959 70 R CB -0.185 30.077 30.300 -0.063 0.000 0.856 70 R HN 0.142 nan 8.270 nan 0.000 0.437 71 T N 0.200 114.651 114.554 -0.173 0.000 2.674 71 T HA -0.117 4.206 4.350 -0.046 0.000 0.265 71 T C 1.744 176.246 174.700 -0.329 0.000 1.039 71 T CA 1.373 63.266 62.100 -0.346 0.000 1.150 71 T CB -0.187 68.269 68.868 -0.688 0.000 0.864 71 T HN 0.342 nan 8.240 nan 0.000 0.427 72 R N 1.099 121.459 120.500 -0.233 0.000 2.117 72 R HA -0.069 4.243 4.340 -0.046 0.000 0.243 72 R C 2.669 178.966 176.300 -0.007 0.000 1.143 72 R CA 1.409 57.494 56.100 -0.024 0.000 0.968 72 R CB -0.478 29.870 30.300 0.079 0.000 0.863 72 R HN 0.373 nan 8.270 nan 0.000 0.444 73 A N 1.002 123.806 122.820 -0.027 0.000 2.066 73 A HA -0.127 4.166 4.320 -0.046 0.000 0.218 73 A C 1.685 179.265 177.584 -0.007 0.000 1.157 73 A CA 0.914 52.947 52.037 -0.006 0.000 0.670 73 A CB -0.188 18.806 19.000 -0.010 0.000 0.804 73 A HN 0.317 nan 8.150 nan 0.000 0.453 74 E N -0.652 119.527 120.200 -0.035 0.000 2.333 74 E HA -0.180 4.142 4.350 -0.046 0.000 0.198 74 E C 1.699 178.309 176.600 0.017 0.000 1.007 74 E CA 0.782 57.170 56.400 -0.020 0.000 0.845 74 E CB -0.232 29.440 29.700 -0.047 0.000 0.766 74 E HN 0.565 nan 8.360 nan 0.000 0.507 75 L N 1.069 122.307 121.223 0.025 0.000 2.127 75 L HA -0.207 4.106 4.340 -0.046 0.000 0.211 75 L C 1.135 178.046 176.870 0.070 0.000 1.089 75 L CA 1.947 56.815 54.840 0.046 0.000 0.757 75 L CB 0.006 42.097 42.059 0.053 0.000 0.899 75 L HN -0.048 nan 8.230 nan 0.000 0.434 76 D N -1.906 118.533 120.400 0.066 0.000 2.414 76 D HA -0.049 4.563 4.640 -0.046 0.000 0.237 76 D C 2.167 178.536 176.300 0.115 0.000 0.975 76 D CA 1.620 55.674 54.000 0.089 0.000 0.917 76 D CB -0.260 40.580 40.800 0.067 0.000 1.061 76 D HN 0.426 nan 8.370 nan 0.000 0.480 77 T N -1.464 113.130 114.554 0.066 0.000 2.929 77 T HA -0.055 4.268 4.350 -0.046 0.000 0.271 77 T C 1.732 176.442 174.700 0.016 0.000 1.085 77 T CA 0.930 63.045 62.100 0.025 0.000 1.125 77 T CB -0.246 68.602 68.868 -0.034 0.000 0.874 77 T HN -0.037 nan 8.240 nan 0.000 0.494 78 V N -0.156 119.801 119.914 0.072 0.000 2.939 78 V HA 0.079 4.172 4.120 -0.046 0.000 0.228 78 V C 2.939 179.150 176.094 0.193 0.000 1.162 78 V CA 0.343 62.701 62.300 0.096 0.000 1.222 78 V CB -0.790 31.064 31.823 0.052 0.000 1.053 78 V HN 0.496 nan 8.190 nan 0.000 0.504 79 c N 0.871 119.572 118.600 0.168 0.000 2.437 79 c HA -0.173 4.369 4.570 -0.046 0.000 0.284 79 c C 2.920 177.268 174.090 0.431 0.000 1.208 79 c CA 1.344 57.828 56.329 0.258 0.000 1.764 79 c CB -1.225 41.335 42.510 0.083 0.000 2.039 79 c HN 0.471 nan 8.230 nan 0.000 0.444 80 R N -0.480 120.206 120.500 0.312 0.000 2.105 80 R HA -0.166 4.146 4.340 -0.046 0.000 0.239 80 R C 2.061 178.505 176.300 0.241 0.000 1.135 80 R CA 1.910 58.166 56.100 0.261 0.000 0.967 80 R CB -0.720 29.669 30.300 0.148 0.000 0.861 80 R HN 0.743 nan 8.270 nan 0.000 0.442 81 H N 1.153 120.312 119.070 0.149 0.000 2.256 81 H HA -0.078 4.450 4.556 -0.046 0.000 0.299 81 H C 1.799 177.200 175.328 0.122 0.000 1.071 81 H CA 2.101 58.215 56.048 0.112 0.000 1.280 81 H CB -0.030 29.781 29.762 0.081 0.000 1.370 81 H HN 0.069 nan 8.280 nan 0.000 0.490 82 N N -0.337 118.544 118.700 0.303 0.000 2.223 82 N HA -0.196 4.517 4.740 -0.046 0.000 0.185 82 N C 1.660 177.229 175.510 0.099 0.000 1.016 82 N CA 1.207 54.378 53.050 0.202 0.000 0.863 82 N CB -0.734 37.892 38.487 0.231 0.000 0.983 82 N HN 0.470 nan 8.380 nan 0.000 0.429 83 Y N 1.951 122.254 120.300 0.005 0.000 2.193 83 Y HA -0.253 4.270 4.550 -0.046 0.000 0.285 83 Y C 2.127 177.929 175.900 -0.164 0.000 1.166 83 Y CA 1.634 59.611 58.100 -0.206 0.000 1.181 83 Y CB -0.048 38.188 38.460 -0.373 0.000 0.976 83 Y HN 0.056 nan 8.280 nan 0.000 0.520 84 Q N 0.064 119.890 119.800 0.044 0.000 2.170 84 Q HA -0.163 4.149 4.340 -0.046 0.000 0.203 84 Q C 2.350 178.280 176.000 -0.117 0.000 0.976 84 Q CA 1.673 57.455 55.803 -0.036 0.000 0.858 84 Q CB -0.497 28.192 28.738 -0.081 0.000 0.907 84 Q HN 0.568 nan 8.270 nan 0.000 0.433 85 L N -0.025 121.125 121.223 -0.121 0.000 2.240 85 L HA -0.099 4.214 4.340 -0.046 0.000 0.211 85 L C 2.169 178.956 176.870 -0.139 0.000 1.106 85 L CA 0.587 55.363 54.840 -0.106 0.000 0.793 85 L CB -0.110 41.914 42.059 -0.059 0.000 0.927 85 L HN 0.090 nan 8.230 nan 0.000 0.446 86 E N 0.331 120.407 120.200 -0.206 0.000 2.107 86 E HA -0.175 4.148 4.350 -0.046 0.000 0.191 86 E C 1.949 178.358 176.600 -0.319 0.000 0.982 86 E CA 0.669 56.910 56.400 -0.264 0.000 0.809 86 E CB -0.070 29.404 29.700 -0.377 0.000 0.756 86 E HN 0.154 nan 8.360 nan 0.000 0.459 87 L N 1.373 122.356 121.223 -0.399 0.000 2.042 87 L HA -0.142 4.170 4.340 -0.046 0.000 0.210 87 L C 1.930 178.708 176.870 -0.155 0.000 1.076 87 L CA 1.928 56.586 54.840 -0.303 0.000 0.749 87 L CB -0.304 41.626 42.059 -0.215 0.000 0.893 87 L HN 0.140 nan 8.230 nan 0.000 0.432 88 R N -2.054 118.371 120.500 -0.125 0.000 2.334 88 R HA 0.115 4.427 4.340 -0.046 0.000 0.220 88 R C 0.806 177.053 176.300 -0.087 0.000 0.917 88 R CA 0.824 56.873 56.100 -0.086 0.000 1.073 88 R CB -0.514 29.744 30.300 -0.069 0.000 1.056 88 R HN 0.502 nan 8.270 nan 0.000 0.506 89 T N -3.680 110.810 114.554 -0.107 0.000 3.216 89 T HA 0.105 4.427 4.350 -0.046 0.000 0.167 89 T C 1.683 176.322 174.700 -0.101 0.000 0.905 89 T CA 0.466 62.497 62.100 -0.115 0.000 1.042 89 T CB -0.312 68.472 68.868 -0.140 0.000 1.787 89 T HN -0.091 nan 8.240 nan 0.000 0.355 90 T N 2.922 117.412 114.554 -0.106 0.000 2.624 90 T HA -0.047 4.275 4.350 -0.046 0.000 0.268 90 T C 1.880 176.642 174.700 0.104 0.000 1.041 90 T CA 1.991 64.086 62.100 -0.008 0.000 1.159 90 T CB -0.902 68.014 68.868 0.080 0.000 0.863 90 T HN 0.305 nan 8.240 nan 0.000 0.434 91 L N 0.372 121.598 121.223 0.005 0.000 2.456 91 L HA -0.033 4.280 4.340 -0.046 0.000 0.224 91 L C 2.310 179.201 176.870 0.035 0.000 1.148 91 L CA 1.113 55.959 54.840 0.010 0.000 0.825 91 L CB -0.372 41.615 42.059 -0.121 0.000 0.937 91 L HN 0.326 nan 8.230 nan 0.000 0.450 92 Q N -0.880 118.936 119.800 0.026 0.000 2.217 92 Q HA 0.119 4.432 4.340 -0.046 0.000 0.217 92 Q C 0.526 176.563 176.000 0.062 0.000 0.844 92 Q CA -0.261 55.560 55.803 0.030 0.000 0.957 92 Q CB 0.743 29.478 28.738 -0.005 0.000 1.127 92 Q HN 0.257 nan 8.270 nan 0.000 0.503 93 R N 1.308 121.866 120.500 0.096 0.000 2.489 93 R HA 0.159 4.471 4.340 -0.046 0.000 0.287 93 R C -0.863 175.574 176.300 0.228 0.000 1.053 93 R CA 0.302 56.466 56.100 0.106 0.000 1.036 93 R CB 0.446 30.765 30.300 0.033 0.000 0.966 93 R HN -0.188 nan 8.270 nan 0.000 0.432 94 R N 3.057 123.667 120.500 0.182 0.000 2.514 94 R HA 0.375 4.687 4.340 -0.046 0.000 0.296 94 R C -1.675 174.756 176.300 0.219 0.000 1.012 94 R CA -0.618 55.624 56.100 0.238 0.000 0.897 94 R CB 2.202 32.597 30.300 0.160 0.000 1.184 94 R HN 0.380 nan 8.270 nan 0.000 0.440 95 V N 3.607 123.702 119.914 0.301 0.000 2.409 95 V HA 0.352 4.445 4.120 -0.046 0.000 0.290 95 V C -0.144 176.061 176.094 0.185 0.000 1.017 95 V CA -0.955 61.472 62.300 0.212 0.000 0.841 95 V CB 1.744 33.692 31.823 0.208 0.000 1.003 95 V HN 0.673 nan 8.190 nan 0.000 0.426 96 E N 6.619 126.890 120.200 0.118 0.000 2.392 96 E HA 0.211 4.534 4.350 -0.046 0.000 0.264 96 E C -2.314 174.300 176.600 0.023 0.000 1.024 96 E CA -1.330 55.102 56.400 0.053 0.000 0.903 96 E CB 0.747 30.477 29.700 0.050 0.000 0.963 96 E HN 0.448 nan 8.360 nan 0.000 0.432 97 P HA 0.013 nan 4.420 nan 0.000 0.282 97 P C -0.602 176.699 177.300 0.001 0.000 1.249 97 P CA -0.419 62.683 63.100 0.003 0.000 0.806 97 P CB 1.118 32.708 31.700 -0.183 0.000 0.984 98 T N -0.263 114.314 114.554 0.038 0.000 2.829 98 T HA 0.454 4.776 4.350 -0.046 0.000 0.282 98 T C -0.287 174.420 174.700 0.012 0.000 0.990 98 T CA -0.567 61.545 62.100 0.020 0.000 1.028 98 T CB 0.485 69.372 68.868 0.031 0.000 0.951 98 T HN 0.120 nan 8.240 nan 0.000 0.460 99 V N 4.088 123.997 119.914 -0.009 0.000 2.513 99 V HA 0.672 4.765 4.120 -0.046 0.000 0.299 99 V C 0.182 176.275 176.094 -0.002 0.000 1.035 99 V CA -0.610 61.676 62.300 -0.022 0.000 0.889 99 V CB 1.848 33.636 31.823 -0.059 0.000 0.988 99 V HN 1.187 nan 8.190 nan 0.000 0.440 100 T N 5.377 119.934 114.554 0.004 0.000 2.912 100 T HA 0.672 4.995 4.350 -0.046 0.000 0.299 100 T C -0.699 174.022 174.700 0.035 0.000 1.052 100 T CA -0.344 61.773 62.100 0.029 0.000 0.996 100 T CB 1.717 70.607 68.868 0.037 0.000 1.070 100 T HN 0.383 nan 8.240 nan 0.000 0.465 101 I N 2.866 123.477 120.570 0.070 0.000 2.436 101 I HA 0.613 4.755 4.170 -0.046 0.000 0.289 101 I C -0.143 175.994 176.117 0.032 0.000 1.010 101 I CA -0.624 60.725 61.300 0.080 0.000 1.098 101 I CB 1.847 39.951 38.000 0.173 0.000 1.266 101 I HN 0.776 nan 8.210 nan 0.000 0.434 102 S N 5.392 121.057 115.700 -0.059 0.000 2.536 102 S HA 0.654 5.096 4.470 -0.046 0.000 0.271 102 S C -3.002 171.461 174.600 -0.227 0.000 1.134 102 S CA -1.503 56.637 58.200 -0.101 0.000 0.897 102 S CB 2.115 65.305 63.200 -0.016 0.000 1.094 102 S HN 0.177 nan 8.310 nan 0.000 0.473 103 P HA 0.136 nan 4.420 nan 0.000 0.270 103 P C 1.122 178.316 177.300 -0.176 0.000 1.227 103 P CA -0.193 62.727 63.100 -0.299 0.000 0.788 103 P CB 0.417 32.024 31.700 -0.155 0.000 0.926 104 S N 1.229 116.821 115.700 -0.179 0.000 2.383 104 S HA -0.182 4.260 4.470 -0.046 0.000 0.229 104 S C 1.647 176.205 174.600 -0.070 0.000 1.030 104 S CA 1.655 59.784 58.200 -0.118 0.000 1.002 104 S CB -1.019 62.109 63.200 -0.121 0.000 0.829 104 S HN 0.740 nan 8.310 nan 0.000 0.467 105 R N -0.184 120.285 120.500 -0.052 0.000 1.189 105 R HA 0.181 4.493 4.340 -0.046 0.000 0.007 105 R C 1.176 177.463 176.300 -0.021 0.000 0.962 105 R CA 2.072 58.156 56.100 -0.026 0.000 1.986 105 R CB -2.284 28.005 30.300 -0.019 0.000 0.118 105 R HN 1.726 nan 8.270 nan 0.000 0.732 106 T N -3.425 111.115 114.554 -0.023 0.000 2.641 106 T HA 0.741 5.063 4.350 -0.046 0.000 0.278 106 T C 0.644 175.331 174.700 -0.022 0.000 1.295 106 T CA 2.621 64.710 62.100 -0.019 0.000 1.102 106 T CB -1.142 67.720 68.868 -0.010 0.000 1.820 106 T HN 2.576 nan 8.240 nan 0.000 0.444 107 E N -1.450 118.741 120.200 -0.016 0.000 3.799 107 E HA 0.327 4.650 4.350 -0.046 0.000 0.320 107 E C 1.473 178.061 176.600 -0.019 0.000 0.760 107 E CA 1.753 58.143 56.400 -0.016 0.000 1.153 107 E CB -2.841 26.850 29.700 -0.016 0.000 1.589 107 E HN 2.841 nan 8.360 nan 0.000 0.448 108 A N -3.696 119.111 122.820 -0.023 0.000 2.202 108 A HA 0.410 4.702 4.320 -0.046 0.000 0.597 108 A C 1.446 179.010 177.584 -0.032 0.000 0.318 108 A CA 1.211 53.232 52.037 -0.026 0.000 0.265 108 A CB -1.948 17.040 19.000 -0.020 0.000 3.467 108 A HN 2.230 nan 8.150 nan 0.000 0.477 109 L N 0.571 121.768 121.223 -0.043 0.000 2.653 109 L HA 0.729 5.041 4.340 -0.046 0.000 0.232 109 L C 1.743 178.585 176.870 -0.047 0.000 1.169 109 L CA 1.801 56.611 54.840 -0.051 0.000 0.951 109 L CB -1.976 40.039 42.059 -0.074 0.000 1.181 109 L HN 2.905 nan 8.230 nan 0.000 0.460 110 N N -2.897 115.781 118.700 -0.037 0.000 3.741 110 N HA 0.315 5.027 4.740 -0.046 0.000 0.259 110 N C 1.136 176.627 175.510 -0.031 0.000 1.060 110 N CA 1.401 54.432 53.050 -0.032 0.000 0.673 110 N CB -2.640 35.827 38.487 -0.034 0.000 1.261 110 N HN 2.599 nan 8.380 nan 0.000 0.602 111 H N -4.385 114.669 119.070 -0.028 0.000 3.580 111 H HA 0.095 4.623 4.556 -0.046 0.000 0.224 111 H C 1.098 176.409 175.328 -0.029 0.000 1.047 111 H CA 3.166 59.200 56.048 -0.024 0.000 1.204 111 H CB -2.404 27.347 29.762 -0.019 0.000 1.193 111 H HN 2.897 nan 8.280 nan 0.000 0.319 112 H N -0.375 118.670 119.070 -0.042 0.000 3.078 112 H HA 0.649 5.178 4.556 -0.046 0.000 0.319 112 H C 0.257 175.537 175.328 -0.080 0.000 0.995 112 H CA -0.137 55.878 56.048 -0.055 0.000 1.417 112 H CB 0.138 29.865 29.762 -0.058 0.000 1.598 112 H HN 0.810 nan 8.280 nan 0.000 0.515 113 N N 0.276 118.926 118.700 -0.084 0.000 2.124 113 N HA 0.202 4.915 4.740 -0.046 0.000 0.227 113 N C -0.367 175.036 175.510 -0.178 0.000 1.268 113 N CA 0.688 53.668 53.050 -0.116 0.000 0.864 113 N CB 0.333 38.755 38.487 -0.109 0.000 1.070 113 N HN 0.650 nan 8.380 nan 0.000 0.452 114 L N 0.373 121.461 121.223 -0.225 0.000 2.513 114 L HA 0.494 4.807 4.340 -0.046 0.000 0.261 114 L C -1.685 174.959 176.870 -0.376 0.000 0.945 114 L CA -0.485 54.186 54.840 -0.282 0.000 0.848 114 L CB 1.784 43.730 42.059 -0.189 0.000 1.334 114 L HN 0.354 nan 8.230 nan 0.000 0.407 115 L N 3.893 124.819 121.223 -0.495 0.000 2.322 115 L HA 0.688 5.000 4.340 -0.046 0.000 0.281 115 L C -0.746 175.998 176.870 -0.210 0.000 1.014 115 L CA -0.394 54.124 54.840 -0.536 0.000 0.815 115 L CB 2.034 43.576 42.059 -0.862 0.000 1.247 115 L HN 0.273 nan 8.230 nan 0.000 0.421 116 V N 2.711 122.595 119.914 -0.051 0.000 2.357 116 V HA 0.269 4.361 4.120 -0.046 0.000 0.284 116 V C -0.350 175.867 176.094 0.206 0.000 1.018 116 V CA -0.669 61.692 62.300 0.103 0.000 0.841 116 V CB 1.508 33.341 31.823 0.017 0.000 0.991 116 V HN 0.869 nan 8.190 nan 0.000 0.437 117 c N 6.508 125.296 118.600 0.314 0.000 2.223 117 c HA 0.628 5.170 4.570 -0.046 0.000 0.324 117 c C 0.869 174.977 174.090 0.031 0.000 1.196 117 c CA -0.600 55.770 56.329 0.069 0.000 1.628 117 c CB -0.702 41.628 42.510 -0.300 0.000 2.229 117 c HN 0.950 nan 8.230 nan 0.000 0.486 118 S N 5.437 121.154 115.700 0.027 0.000 2.438 118 S HA 0.663 5.106 4.470 -0.046 0.000 0.293 118 S C -0.722 173.897 174.600 0.032 0.000 1.141 118 S CA -0.586 57.640 58.200 0.042 0.000 1.080 118 S CB 1.232 64.462 63.200 0.050 0.000 0.978 118 S HN 0.633 nan 8.310 nan 0.000 0.479 119 V N 4.248 124.198 119.914 0.059 0.000 2.328 119 V HA 0.601 4.693 4.120 -0.046 0.000 0.278 119 V C 0.531 176.771 176.094 0.243 0.000 1.021 119 V CA -0.398 61.940 62.300 0.062 0.000 0.838 119 V CB 0.727 32.513 31.823 -0.062 0.000 0.999 119 V HN 1.113 nan 8.190 nan 0.000 0.447 120 T N 0.170 114.852 114.554 0.214 0.000 2.924 120 T HA 0.531 4.854 4.350 -0.046 0.000 0.291 120 T C -0.395 174.448 174.700 0.238 0.000 1.045 120 T CA -0.634 61.603 62.100 0.228 0.000 1.015 120 T CB 1.738 70.673 68.868 0.112 0.000 1.103 120 T HN 0.599 nan 8.240 nan 0.000 0.496 121 D N 0.861 121.338 120.400 0.128 0.000 2.737 121 D HA -0.134 4.478 4.640 -0.046 0.000 0.238 121 D C -0.370 176.023 176.300 0.155 0.000 1.157 121 D CA 1.044 55.088 54.000 0.075 0.000 0.694 121 D CB -1.522 39.317 40.800 0.065 0.000 1.021 121 D HN 0.633 nan 8.370 nan 0.000 0.420 122 F N -1.271 118.723 119.950 0.072 0.000 2.618 122 F HA 0.812 5.312 4.527 -0.045 0.000 0.332 122 F C -0.705 175.280 175.800 0.307 0.000 1.061 122 F CA -1.445 56.567 58.000 0.020 0.000 0.974 122 F CB 1.569 40.374 39.000 -0.324 0.000 1.310 122 F HN -0.077 nan 8.300 nan 0.000 0.491 123 Y N 0.791 121.353 120.300 0.437 0.000 2.457 123 Y HA 0.466 4.988 4.550 -0.047 0.000 0.322 123 Y C -3.096 173.151 175.900 0.578 0.000 1.218 123 Y CA -2.137 56.268 58.100 0.508 0.000 1.116 123 Y CB 1.975 40.635 38.460 0.333 0.000 1.335 123 Y HN 0.441 nan 8.280 nan 0.000 0.452 124 P HA 0.268 nan 4.420 nan 0.000 0.282 124 P C -0.091 177.171 177.300 -0.062 0.000 1.286 124 P CA 0.951 63.743 63.100 -0.514 0.000 0.777 124 P CB 0.655 32.145 31.700 -0.349 0.000 1.184 125 A N -0.649 121.936 122.820 -0.391 0.000 1.898 125 A HA -0.158 4.134 4.320 -0.046 0.000 0.216 125 A C 0.787 178.310 177.584 -0.102 0.000 1.181 125 A CA 1.042 52.750 52.037 -0.549 0.000 0.620 125 A CB -1.596 16.901 19.000 -0.837 0.000 0.819 125 A HN 0.681 nan 8.150 nan 0.000 0.442 126 Q N -0.374 119.355 119.800 -0.118 0.000 2.436 126 Q HA 0.316 4.629 4.340 -0.046 0.000 0.326 126 Q C -0.534 175.452 176.000 -0.023 0.000 1.079 126 Q CA 0.604 56.355 55.803 -0.087 0.000 1.049 126 Q CB 0.145 28.806 28.738 -0.127 0.000 1.047 126 Q HN 0.586 nan 8.270 nan 0.000 0.386 127 I N 1.229 121.783 120.570 -0.027 0.000 2.882 127 I HA 0.406 4.548 4.170 -0.046 0.000 0.298 127 I C -1.963 174.113 176.117 -0.069 0.000 1.462 127 I CA -0.933 60.333 61.300 -0.055 0.000 1.000 127 I CB 2.373 40.266 38.000 -0.178 0.000 1.340 127 I HN 0.626 nan 8.210 nan 0.000 0.462 128 K N 5.221 125.574 120.400 -0.078 0.000 2.471 128 K HA 0.743 5.036 4.320 -0.046 0.000 0.252 128 K C -2.136 174.423 176.600 -0.067 0.000 0.938 128 K CA -0.440 55.814 56.287 -0.055 0.000 0.796 128 K CB 1.933 34.416 32.500 -0.030 0.000 1.161 128 K HN 0.310 nan 8.250 nan 0.000 0.425 129 V N 4.897 124.771 119.914 -0.067 0.000 2.540 129 V HA 0.644 4.737 4.120 -0.046 0.000 0.302 129 V C -0.453 175.594 176.094 -0.080 0.000 1.035 129 V CA -0.849 61.395 62.300 -0.093 0.000 0.873 129 V CB 1.828 33.578 31.823 -0.121 0.000 0.992 129 V HN 0.703 nan 8.190 nan 0.000 0.428 130 R N 2.474 122.919 120.500 -0.091 0.000 2.673 130 R HA 0.450 4.762 4.340 -0.046 0.000 0.281 130 R C -1.851 174.372 176.300 -0.127 0.000 0.991 130 R CA -0.599 55.439 56.100 -0.103 0.000 0.896 130 R CB 2.629 32.861 30.300 -0.113 0.000 1.201 130 R HN 0.666 nan 8.270 nan 0.000 0.457 131 W N 2.417 123.637 121.300 -0.133 0.000 2.433 131 W HA 0.434 5.066 4.660 -0.046 0.000 0.315 131 W C -0.605 175.796 176.519 -0.197 0.000 1.087 131 W CA -0.345 56.976 57.345 -0.040 0.000 1.205 131 W CB 1.087 30.543 29.460 -0.005 0.000 1.288 131 W HN 0.357 nan 8.180 nan 0.000 0.504 132 F N 2.372 122.563 119.950 0.402 0.000 2.546 132 F HA 0.505 5.004 4.527 -0.046 0.000 0.320 132 F C 0.131 176.085 175.800 0.257 0.000 1.076 132 F CA -1.255 56.871 58.000 0.210 0.000 0.928 132 F CB 2.001 41.036 39.000 0.058 0.000 1.189 132 F HN 0.106 nan 8.300 nan 0.000 0.465 133 R N 3.564 124.227 120.500 0.272 0.000 2.412 133 R HA 0.350 4.663 4.340 -0.046 0.000 0.304 133 R C -0.036 176.242 176.300 -0.038 0.000 1.066 133 R CA -0.180 55.875 56.100 -0.074 0.000 0.923 133 R CB 0.065 30.329 30.300 -0.060 0.000 1.156 133 R HN 0.932 nan 8.270 nan 0.000 0.513 134 N N 1.966 120.616 118.700 -0.082 0.000 1.742 134 N HA -0.296 4.417 4.740 -0.046 0.000 0.162 134 N C 0.121 175.655 175.510 0.040 0.000 0.678 134 N CA 2.076 55.105 53.050 -0.034 0.000 1.210 134 N CB -0.941 37.512 38.487 -0.057 0.000 1.358 134 N HN 0.856 nan 8.380 nan 0.000 0.440 135 D N 1.931 122.361 120.400 0.049 0.000 2.369 135 D HA 0.030 4.642 4.640 -0.046 0.000 0.211 135 D C -0.040 176.362 176.300 0.171 0.000 1.077 135 D CA 0.477 54.519 54.000 0.070 0.000 0.842 135 D CB 0.218 41.036 40.800 0.031 0.000 0.947 135 D HN 0.526 nan 8.370 nan 0.000 0.509 136 Q N 0.635 120.557 119.800 0.202 0.000 2.306 136 Q HA 0.349 4.662 4.340 -0.046 0.000 0.265 136 Q C -0.741 175.364 176.000 0.174 0.000 1.022 136 Q CA -0.752 55.162 55.803 0.184 0.000 0.853 136 Q CB 2.533 31.317 28.738 0.076 0.000 1.327 136 Q HN 0.084 nan 8.270 nan 0.000 0.449 137 E N 1.417 121.577 120.200 -0.067 0.000 2.331 137 E HA 0.046 4.368 4.350 -0.046 0.000 0.272 137 E C -0.744 175.718 176.600 -0.231 0.000 1.036 137 E CA -0.360 55.722 56.400 -0.530 0.000 0.864 137 E CB 0.813 30.130 29.700 -0.639 0.000 1.035 137 E HN 0.306 nan 8.360 nan 0.000 0.408 138 E N 2.341 122.426 120.200 -0.192 0.000 2.167 138 E HA 0.078 4.401 4.350 -0.046 0.000 0.284 138 E C 0.293 176.856 176.600 -0.062 0.000 1.016 138 E CA 0.016 56.383 56.400 -0.055 0.000 0.817 138 E CB 1.693 31.409 29.700 0.027 0.000 1.080 138 E HN 0.694 nan 8.360 nan 0.000 0.397 139 T N -1.511 113.013 114.554 -0.050 0.000 3.038 139 T HA 0.019 4.342 4.350 -0.046 0.000 0.244 139 T C 1.110 175.795 174.700 -0.026 0.000 1.016 139 T CA 0.177 62.253 62.100 -0.040 0.000 1.098 139 T CB 0.018 68.862 68.868 -0.040 0.000 0.954 139 T HN 0.429 nan 8.240 nan 0.000 0.469 140 T N -1.134 113.403 114.554 -0.028 0.000 2.934 140 T HA 0.550 4.873 4.350 -0.046 0.000 0.283 140 T C 1.390 176.064 174.700 -0.044 0.000 1.005 140 T CA 0.182 62.265 62.100 -0.029 0.000 1.041 140 T CB 0.951 69.804 68.868 -0.025 0.000 1.042 140 T HN 1.072 nan 8.240 nan 0.000 0.505 141 G N 0.276 109.046 108.800 -0.048 0.000 2.168 141 G HA2 -0.195 3.738 3.960 -0.046 0.000 0.263 141 G HA3 -0.195 3.738 3.960 -0.046 0.000 0.263 141 G C 0.001 174.842 174.900 -0.098 0.000 0.977 141 G CA 0.097 45.152 45.100 -0.076 0.000 0.659 141 G HN 1.145 nan 8.290 nan 0.000 0.533 142 V N 0.340 120.220 119.914 -0.057 0.000 2.427 142 V HA 0.716 4.809 4.120 -0.046 0.000 0.286 142 V C 0.239 176.336 176.094 0.005 0.000 1.034 142 V CA -0.746 61.540 62.300 -0.023 0.000 0.893 142 V CB 1.896 33.751 31.823 0.053 0.000 0.982 142 V HN 0.269 nan 8.190 nan 0.000 0.452 143 V N 3.548 123.472 119.914 0.018 0.000 2.686 143 V HA 0.605 4.698 4.120 -0.046 0.000 0.306 143 V C -0.254 175.871 176.094 0.050 0.000 1.065 143 V CA -0.286 62.027 62.300 0.022 0.000 0.894 143 V CB 2.305 34.126 31.823 -0.002 0.000 1.004 143 V HN 0.882 nan 8.190 nan 0.000 0.424 144 S N 2.731 118.459 115.700 0.047 0.000 2.536 144 S HA 0.748 5.190 4.470 -0.046 0.000 0.298 144 S C -0.043 174.583 174.600 0.043 0.000 1.083 144 S CA -0.119 58.115 58.200 0.056 0.000 0.995 144 S CB 1.857 65.091 63.200 0.057 0.000 1.058 144 S HN 1.067 nan 8.310 nan 0.000 0.488 145 T N 2.228 116.813 114.554 0.050 0.000 2.882 145 T HA 0.609 4.931 4.350 -0.046 0.000 0.287 145 T C -2.646 172.082 174.700 0.048 0.000 1.014 145 T CA -1.443 60.683 62.100 0.044 0.000 1.049 145 T CB 0.361 69.258 68.868 0.049 0.000 1.001 145 T HN 0.416 nan 8.240 nan 0.000 0.525 146 P HA 0.227 nan 4.420 nan 0.000 0.271 146 P C -0.323 177.012 177.300 0.058 0.000 1.244 146 P CA -0.826 62.298 63.100 0.039 0.000 0.793 146 P CB 0.212 31.930 31.700 0.031 0.000 0.984 147 L N 1.546 122.800 121.223 0.053 0.000 2.499 147 L HA 0.118 4.430 4.340 -0.046 0.000 0.273 147 L C -0.506 176.434 176.870 0.117 0.000 1.195 147 L CA 0.710 55.595 54.840 0.076 0.000 0.882 147 L CB -0.650 41.397 42.059 -0.020 0.000 1.133 147 L HN 0.171 nan 8.230 nan 0.000 0.483 148 I N 5.815 126.477 120.570 0.153 0.000 2.354 148 I HA 0.382 4.524 4.170 -0.046 0.000 0.292 148 I C 0.115 176.314 176.117 0.137 0.000 0.989 148 I CA -0.593 60.779 61.300 0.119 0.000 1.188 148 I CB 1.220 39.260 38.000 0.067 0.000 1.342 148 I HN 0.582 nan 8.210 nan 0.000 0.457 149 R N 5.667 126.201 120.500 0.055 0.000 2.198 149 R HA 0.253 4.566 4.340 -0.046 0.000 0.339 149 R C 0.340 176.519 176.300 -0.202 0.000 1.020 149 R CA -0.407 55.592 56.100 -0.168 0.000 0.864 149 R CB 0.513 30.736 30.300 -0.128 0.000 1.105 149 R HN 0.597 nan 8.270 nan 0.000 0.463 150 N N 2.886 121.428 118.700 -0.264 0.000 2.459 150 N HA -0.035 4.677 4.740 -0.046 0.000 0.181 150 N C 1.175 176.577 175.510 -0.179 0.000 1.046 150 N CA 1.166 54.109 53.050 -0.177 0.000 0.904 150 N CB 0.323 38.720 38.487 -0.151 0.000 0.964 150 N HN 0.920 nan 8.380 nan 0.000 0.444 151 G N 1.376 110.016 108.800 -0.267 0.000 2.217 151 G HA2 -0.270 3.662 3.960 -0.046 0.000 0.246 151 G HA3 -0.270 3.662 3.960 -0.046 0.000 0.246 151 G C 0.227 175.008 174.900 -0.198 0.000 0.990 151 G CA 0.510 45.467 45.100 -0.239 0.000 0.627 151 G HN 0.537 nan 8.290 nan 0.000 0.522 152 D N -1.028 119.289 120.400 -0.137 0.000 2.460 152 D HA 0.282 4.894 4.640 -0.046 0.000 0.229 152 D C 0.741 177.112 176.300 0.118 0.000 1.170 152 D CA -0.755 53.252 54.000 0.011 0.000 0.827 152 D CB -0.815 39.983 40.800 -0.003 0.000 0.973 152 D HN 0.728 nan 8.370 nan 0.000 0.496 153 W N 0.200 121.356 121.300 -0.241 0.000 4.034 153 W HA -0.222 4.410 4.660 -0.046 0.000 0.345 153 W C -0.141 176.229 176.519 -0.248 0.000 1.308 153 W CA 0.802 57.967 57.345 -0.300 0.000 0.740 153 W CB -2.628 26.610 29.460 -0.370 0.000 2.404 153 W HN 0.321 nan 8.180 nan 0.000 1.353 154 T N -3.055 111.388 114.554 -0.185 0.000 2.916 154 T HA 0.804 5.126 4.350 -0.046 0.000 0.305 154 T C -0.568 173.845 174.700 -0.478 0.000 1.119 154 T CA -0.926 61.082 62.100 -0.153 0.000 1.008 154 T CB 2.135 70.961 68.868 -0.069 0.000 1.129 154 T HN -0.044 nan 8.240 nan 0.000 0.480 155 F N 0.692 120.384 119.950 -0.431 0.000 2.572 155 F HA 0.782 5.281 4.527 -0.046 0.000 0.342 155 F C 0.370 175.717 175.800 -0.756 0.000 1.064 155 F CA -0.765 56.834 58.000 -0.669 0.000 1.008 155 F CB 2.171 40.583 39.000 -0.980 0.000 1.303 155 F HN 0.837 nan 8.300 nan 0.000 0.492 156 Q N 1.592 121.288 119.800 -0.173 0.000 2.435 156 Q HA 0.686 4.998 4.340 -0.046 0.000 0.282 156 Q C -2.149 173.991 176.000 0.233 0.000 1.020 156 Q CA -0.725 55.132 55.803 0.088 0.000 0.820 156 Q CB 3.340 32.107 28.738 0.049 0.000 1.436 156 Q HN 0.829 nan 8.270 nan 0.000 0.395 157 I N 2.482 123.238 120.570 0.309 0.000 2.787 157 I HA 0.402 4.544 4.170 -0.046 0.000 0.294 157 I C -2.192 174.010 176.117 0.141 0.000 1.365 157 I CA -0.916 60.514 61.300 0.217 0.000 1.029 157 I CB 2.014 40.166 38.000 0.254 0.000 1.313 157 I HN 0.625 nan 8.210 nan 0.000 0.431 158 L N 7.356 128.641 121.223 0.102 0.000 2.356 158 L HA 0.606 4.918 4.340 -0.046 0.000 0.277 158 L C -0.829 176.097 176.870 0.094 0.000 0.996 158 L CA -0.718 54.173 54.840 0.086 0.000 0.822 158 L CB 1.816 43.918 42.059 0.071 0.000 1.256 158 L HN 0.234 nan 8.230 nan 0.000 0.413 159 V N 4.007 123.997 119.914 0.126 0.000 2.349 159 V HA 0.504 4.596 4.120 -0.046 0.000 0.284 159 V C 0.034 176.351 176.094 0.371 0.000 1.014 159 V CA -0.538 61.885 62.300 0.205 0.000 0.826 159 V CB 1.273 33.204 31.823 0.180 0.000 1.009 159 V HN 0.676 nan 8.190 nan 0.000 0.431 160 M N 5.037 124.758 119.600 0.201 0.000 2.342 160 M HA 0.633 5.085 4.480 -0.046 0.000 0.332 160 M C -0.727 175.503 176.300 -0.117 0.000 1.166 160 M CA -0.321 55.021 55.300 0.070 0.000 1.086 160 M CB 1.637 34.221 32.600 -0.028 0.000 1.541 160 M HN 0.585 nan 8.290 nan 0.000 0.462 161 L N 1.555 122.486 121.223 -0.487 0.000 2.381 161 L HA 0.480 4.792 4.340 -0.046 0.000 0.274 161 L C -0.931 175.634 176.870 -0.508 0.000 0.988 161 L CA -0.144 54.272 54.840 -0.707 0.000 0.824 161 L CB 1.611 42.738 42.059 -1.554 0.000 1.263 161 L HN 0.658 nan 8.230 nan 0.000 0.410 162 E N 5.204 125.213 120.200 -0.318 0.000 2.324 162 E HA 0.477 4.799 4.350 -0.046 0.000 0.271 162 E C -0.718 175.738 176.600 -0.240 0.000 1.028 162 E CA 0.043 56.303 56.400 -0.233 0.000 0.890 162 E CB 0.812 30.426 29.700 -0.143 0.000 1.004 162 E HN 0.637 nan 8.360 nan 0.000 0.431 163 M N -0.259 119.200 119.600 -0.234 0.000 2.773 163 M HA 0.414 4.867 4.480 -0.046 0.000 0.270 163 M C -1.131 175.110 176.300 -0.099 0.000 1.238 163 M CA -0.751 54.443 55.300 -0.177 0.000 0.832 163 M CB 1.704 34.091 32.600 -0.355 0.000 1.672 163 M HN -0.012 nan 8.290 nan 0.000 0.480 164 T N 2.223 116.777 114.554 0.000 0.000 2.833 164 T HA 0.629 4.951 4.350 -0.046 0.000 0.297 164 T C -2.779 171.988 174.700 0.112 0.000 1.015 164 T CA -0.903 61.219 62.100 0.037 0.000 0.963 164 T CB 0.919 69.810 68.868 0.039 0.000 0.955 164 T HN 0.612 nan 8.240 nan 0.000 0.449 165 P HA 0.079 nan 4.420 nan 0.000 0.263 165 P C -0.884 176.506 177.300 0.148 0.000 1.195 165 P CA -0.037 63.185 63.100 0.203 0.000 0.762 165 P CB 0.645 32.471 31.700 0.210 0.000 0.799 166 Q N 1.775 121.672 119.800 0.162 0.000 2.263 166 Q HA 0.301 4.613 4.340 -0.046 0.000 0.266 166 Q C -0.337 175.702 176.000 0.065 0.000 1.002 166 Q CA -1.118 54.741 55.803 0.094 0.000 0.790 166 Q CB 2.430 31.218 28.738 0.084 0.000 1.272 166 Q HN 0.299 nan 8.270 nan 0.000 0.435 167 R N 0.725 121.245 120.500 0.033 0.000 2.500 167 R HA 0.038 4.350 4.340 -0.046 0.000 0.281 167 R C 1.061 177.360 176.300 -0.002 0.000 0.953 167 R CA 2.502 58.605 56.100 0.005 0.000 1.108 167 R CB -0.325 29.975 30.300 0.001 0.000 0.901 167 R HN 0.908 nan 8.270 nan 0.000 0.410 168 G N 2.711 111.499 108.800 -0.020 0.000 2.527 168 G HA2 -0.285 3.647 3.960 -0.046 0.000 0.218 168 G HA3 -0.285 3.647 3.960 -0.046 0.000 0.218 168 G C -0.351 174.526 174.900 -0.038 0.000 1.177 168 G CA 0.114 45.197 45.100 -0.027 0.000 0.695 168 G HN 0.705 nan 8.290 nan 0.000 0.517 169 D N 0.893 121.274 120.400 -0.031 0.000 2.478 169 D HA 0.425 5.037 4.640 -0.046 0.000 0.234 169 D C 0.382 176.622 176.300 -0.101 0.000 1.154 169 D CA 0.783 54.729 54.000 -0.089 0.000 0.874 169 D CB 1.481 42.246 40.800 -0.058 0.000 1.198 169 D HN 0.482 nan 8.370 nan 0.000 0.455 170 V N 2.535 122.326 119.914 -0.205 0.000 2.686 170 V HA 0.338 4.430 4.120 -0.046 0.000 0.306 170 V C -0.924 175.087 176.094 -0.138 0.000 1.065 170 V CA -0.824 61.433 62.300 -0.071 0.000 0.894 170 V CB 1.376 33.187 31.823 -0.019 0.000 1.004 170 V HN 0.372 nan 8.190 nan 0.000 0.424 171 Y N 1.704 122.191 120.300 0.311 0.000 2.468 171 Y HA 0.773 5.296 4.550 -0.046 0.000 0.342 171 Y C 0.549 176.732 175.900 0.472 0.000 1.021 171 Y CA -0.656 57.711 58.100 0.445 0.000 1.079 171 Y CB 2.519 41.307 38.460 0.547 0.000 1.226 171 Y HN 0.725 nan 8.280 nan 0.000 0.460 172 T N -1.472 113.474 114.554 0.653 0.000 2.916 172 T HA 0.488 4.810 4.350 -0.046 0.000 0.305 172 T C -1.474 173.424 174.700 0.331 0.000 1.119 172 T CA -0.816 61.548 62.100 0.441 0.000 1.008 172 T CB 1.284 70.361 68.868 0.348 0.000 1.129 172 T HN 0.796 nan 8.240 nan 0.000 0.480 173 c N 3.225 121.834 118.600 0.015 0.000 2.298 173 c HA 0.561 5.104 4.570 -0.046 0.000 0.323 173 c C -0.214 173.889 174.090 0.022 0.000 1.284 173 c CA -0.391 55.745 56.329 -0.321 0.000 1.577 173 c CB -1.035 41.062 42.510 -0.689 0.000 2.249 173 c HN 1.018 nan 8.230 nan 0.000 0.497 174 H N 4.213 123.236 119.070 -0.079 0.000 2.519 174 H HA 0.488 5.017 4.556 -0.046 0.000 0.316 174 H C -0.639 174.645 175.328 -0.073 0.000 1.065 174 H CA -0.486 55.557 56.048 -0.008 0.000 1.264 174 H CB 1.602 31.454 29.762 0.150 0.000 1.413 174 H HN 0.449 nan 8.280 nan 0.000 0.465 175 V N 4.554 124.466 119.914 -0.003 0.000 2.448 175 V HA 0.151 4.243 4.120 -0.046 0.000 0.295 175 V C -0.195 175.875 176.094 -0.040 0.000 1.025 175 V CA -0.706 61.556 62.300 -0.063 0.000 0.859 175 V CB 1.876 33.619 31.823 -0.133 0.000 0.988 175 V HN 0.800 nan 8.190 nan 0.000 0.431 176 E N 4.013 124.195 120.200 -0.031 0.000 2.158 176 E HA 0.544 4.866 4.350 -0.046 0.000 0.271 176 E C -1.032 175.573 176.600 0.008 0.000 0.911 176 E CA -0.559 55.838 56.400 -0.006 0.000 0.767 176 E CB 2.035 31.736 29.700 0.002 0.000 1.120 176 E HN 0.710 nan 8.360 nan 0.000 0.405 177 H N 2.885 121.898 119.070 -0.095 0.000 2.996 177 H HA 0.197 4.726 4.556 -0.046 0.000 0.368 177 H C -2.292 173.015 175.328 -0.035 0.000 1.185 177 H CA -2.173 53.818 56.048 -0.094 0.000 1.160 177 H CB 2.434 32.115 29.762 -0.135 0.000 1.820 177 H HN 0.225 nan 8.280 nan 0.000 0.547 178 P HA -0.115 nan 4.420 nan 0.000 0.231 178 P C 1.054 178.312 177.300 -0.070 0.000 1.158 178 P CA 1.293 64.239 63.100 -0.257 0.000 0.763 178 P CB 0.204 31.714 31.700 -0.316 0.000 0.805 179 S N -1.641 114.127 115.700 0.113 0.000 2.548 179 S HA 0.105 4.547 4.470 -0.046 0.000 0.215 179 S C 0.468 175.145 174.600 0.129 0.000 0.976 179 S CA -0.233 58.090 58.200 0.204 0.000 0.908 179 S CB -0.848 62.574 63.200 0.370 0.000 0.781 179 S HN -0.007 nan 8.310 nan 0.000 0.519 180 L N -0.520 120.764 121.223 0.100 0.000 2.385 180 L HA 0.616 4.929 4.340 -0.046 0.000 0.273 180 L C 0.851 177.736 176.870 0.025 0.000 0.990 180 L CA -0.745 54.127 54.840 0.053 0.000 0.821 180 L CB 1.217 43.303 42.059 0.044 0.000 1.279 180 L HN -0.205 nan 8.230 nan 0.000 0.412 181 Q N 0.896 120.705 119.800 0.014 0.000 2.119 181 Q HA 0.026 4.339 4.340 -0.046 0.000 0.201 181 Q C -0.156 175.843 176.000 -0.001 0.000 0.972 181 Q CA 1.431 57.237 55.803 0.005 0.000 0.847 181 Q CB 0.172 28.912 28.738 0.003 0.000 0.903 181 Q HN 0.803 nan 8.270 nan 0.000 0.433 182 N N 0.946 119.642 118.700 -0.006 0.000 2.417 182 N HA 0.240 4.952 4.740 -0.046 0.000 0.300 182 N C -2.629 172.865 175.510 -0.025 0.000 1.102 182 N CA -1.464 51.575 53.050 -0.018 0.000 0.886 182 N CB 1.472 39.943 38.487 -0.027 0.000 1.203 182 N HN -0.016 nan 8.380 nan 0.000 0.496 183 P HA 0.165 nan 4.420 nan 0.000 0.274 183 P C -0.711 176.535 177.300 -0.090 0.000 1.237 183 P CA -0.033 63.036 63.100 -0.052 0.000 0.793 183 P CB 1.083 32.754 31.700 -0.048 0.000 0.977 184 I N 2.390 122.907 120.570 -0.088 0.000 2.365 184 I HA 0.291 4.434 4.170 -0.046 0.000 0.291 184 I C 0.473 176.500 176.117 -0.151 0.000 1.004 184 I CA -0.484 60.757 61.300 -0.098 0.000 1.311 184 I CB 0.491 38.444 38.000 -0.077 0.000 1.401 184 I HN 0.137 nan 8.210 nan 0.000 0.491 185 I N 7.043 127.513 120.570 -0.166 0.000 2.439 185 I HA 0.346 4.488 4.170 -0.046 0.000 0.285 185 I C -0.702 175.361 176.117 -0.090 0.000 1.021 185 I CA -0.643 60.532 61.300 -0.209 0.000 1.091 185 I CB 1.842 39.629 38.000 -0.356 0.000 1.242 185 I HN 0.170 nan 8.210 nan 0.000 0.439 186 V N 5.687 125.577 119.914 -0.039 0.000 2.513 186 V HA 0.421 4.513 4.120 -0.046 0.000 0.299 186 V C -0.141 176.015 176.094 0.103 0.000 1.035 186 V CA -0.592 61.721 62.300 0.022 0.000 0.889 186 V CB 2.053 33.885 31.823 0.015 0.000 0.988 186 V HN 0.739 nan 8.190 nan 0.000 0.440 187 E N 2.976 123.264 120.200 0.145 0.000 2.212 187 E HA 0.438 4.761 4.350 -0.046 0.000 0.268 187 E C -2.024 174.771 176.600 0.324 0.000 0.902 187 E CA -0.715 55.820 56.400 0.226 0.000 0.779 187 E CB 2.059 31.840 29.700 0.135 0.000 1.172 187 E HN 0.662 nan 8.360 nan 0.000 0.409 188 W N 5.914 127.350 121.300 0.227 0.000 2.781 188 W HA 0.353 4.986 4.660 -0.045 0.000 0.333 188 W C -1.069 175.598 176.519 0.247 0.000 1.047 188 W CA -0.778 56.697 57.345 0.217 0.000 1.236 188 W CB 1.060 30.667 29.460 0.246 0.000 1.394 188 W HN 0.396 nan 8.180 nan 0.000 0.466 189 R N 4.895 125.082 120.500 -0.521 0.000 2.229 189 R HA 0.733 5.046 4.340 -0.046 0.000 0.332 189 R C -0.479 175.288 176.300 -0.889 0.000 0.989 189 R CA -0.614 55.216 56.100 -0.451 0.000 0.842 189 R CB 0.321 30.460 30.300 -0.269 0.000 1.119 189 R HN 0.533 nan 8.270 nan 0.000 0.456 190 A N 4.384 126.902 122.820 -0.503 0.000 2.511 190 A HA 0.191 4.483 4.320 -0.046 0.000 0.242 190 A C -0.027 177.419 177.584 -0.229 0.000 1.069 190 A CA 0.010 51.824 52.037 -0.373 0.000 0.763 190 A CB 0.028 19.140 19.000 0.187 0.000 1.001 190 A HN 0.824 nan 8.150 nan 0.000 0.498 191 Q N 0.090 119.788 119.800 -0.169 0.000 2.407 191 Q HA -0.119 4.194 4.340 -0.046 0.000 0.323 191 Q C -0.200 175.729 176.000 -0.117 0.000 1.421 191 Q CA 1.130 56.883 55.803 -0.083 0.000 0.799 191 Q CB -2.165 26.553 28.738 -0.034 0.000 1.073 191 Q HN 1.623 nan 8.270 nan 0.000 0.345 192 S N 0.000 115.622 115.700 -0.130 0.000 2.498 192 S HA 0.000 4.442 4.470 -0.046 0.000 0.327 192 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 192 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517