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 1t5w_1_E DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 D N -0.096 120.302 120.400 -0.003 0.000 2.481 2 D HA 0.559 5.197 4.640 -0.002 0.000 0.246 2 D C 0.872 177.166 176.300 -0.009 0.000 1.109 2 D CA 0.108 54.106 54.000 -0.004 0.000 0.845 2 D CB 1.700 42.498 40.800 -0.004 0.000 1.160 2 D HN 0.525 nan 8.370 nan 0.000 0.534 3 T N -0.144 114.405 114.554 -0.009 0.000 3.058 3 T HA 0.251 4.600 4.350 -0.002 0.000 0.278 3 T C 0.722 175.409 174.700 -0.022 0.000 0.974 3 T CA -0.437 61.654 62.100 -0.016 0.000 0.893 3 T CB 0.198 69.060 68.868 -0.010 0.000 1.138 3 T HN 0.180 nan 8.240 nan 0.000 0.529 4 R N 3.344 123.836 120.500 -0.014 0.000 2.583 4 R HA 0.292 4.630 4.340 -0.002 0.000 0.274 4 R C -2.247 174.016 176.300 -0.062 0.000 0.998 4 R CA -0.992 55.101 56.100 -0.012 0.000 1.081 4 R CB -0.377 29.930 30.300 0.012 0.000 0.940 4 R HN 0.312 nan 8.270 nan 0.000 0.413 5 P HA 0.056 nan 4.420 nan 0.000 0.271 5 P C -0.789 176.225 177.300 -0.476 0.000 1.218 5 P CA 0.027 62.970 63.100 -0.262 0.000 0.780 5 P CB 0.810 32.373 31.700 -0.229 0.000 0.901 6 R N 1.773 121.915 120.500 -0.597 0.000 2.732 6 R HA 0.622 4.960 4.340 -0.002 0.000 0.278 6 R C -0.533 175.235 176.300 -0.886 0.000 0.976 6 R CA -0.634 55.136 56.100 -0.551 0.000 0.963 6 R CB 0.754 30.910 30.300 -0.240 0.000 1.150 6 R HN 0.431 nan 8.270 nan 0.000 0.478 7 F N 1.449 121.409 119.950 0.016 0.000 2.536 7 F HA 0.415 4.941 4.527 -0.002 0.000 0.322 7 F C -0.259 175.559 175.800 0.030 0.000 1.144 7 F CA -0.984 57.025 58.000 0.015 0.000 0.924 7 F CB 1.515 40.594 39.000 0.132 0.000 1.181 7 F HN 0.160 nan 8.300 nan 0.000 0.438 8 L N 4.235 125.505 121.223 0.079 0.000 2.346 8 L HA 0.617 4.955 4.340 -0.002 0.000 0.274 8 L C -1.658 175.369 176.870 0.262 0.000 1.007 8 L CA -0.774 54.136 54.840 0.117 0.000 0.818 8 L CB 2.070 44.128 42.059 -0.001 0.000 1.284 8 L HN 0.762 nan 8.230 nan 0.000 0.424 9 W N 6.117 127.475 121.300 0.096 0.000 2.839 9 W HA 0.526 5.185 4.660 -0.002 0.000 0.334 9 W C -1.764 174.812 176.519 0.095 0.000 1.064 9 W CA -0.504 56.924 57.345 0.139 0.000 1.236 9 W CB 2.058 31.623 29.460 0.175 0.000 1.405 9 W HN 0.584 nan 8.180 nan 0.000 0.478 10 Q N 4.063 123.527 119.800 -0.560 0.000 2.372 10 Q HA 0.542 4.880 4.340 -0.002 0.000 0.273 10 Q C -1.668 173.940 176.000 -0.653 0.000 1.078 10 Q CA -1.124 54.427 55.803 -0.420 0.000 0.806 10 Q CB 3.546 32.138 28.738 -0.244 0.000 1.332 10 Q HN 0.409 nan 8.270 nan 0.000 0.435 11 L N 1.780 122.799 121.223 -0.340 0.000 2.385 11 L HA 0.553 4.892 4.340 -0.002 0.000 0.273 11 L C -1.752 174.978 176.870 -0.234 0.000 0.990 11 L CA -0.111 54.542 54.840 -0.311 0.000 0.821 11 L CB 1.695 43.683 42.059 -0.118 0.000 1.279 11 L HN 0.477 nan 8.230 nan 0.000 0.412 12 K N 5.009 125.202 120.400 -0.345 0.000 2.482 12 K HA 0.544 4.863 4.320 -0.002 0.000 0.251 12 K C -1.733 174.667 176.600 -0.334 0.000 0.936 12 K CA -0.289 55.877 56.287 -0.202 0.000 0.791 12 K CB 2.037 34.480 32.500 -0.096 0.000 1.213 12 K HN 0.310 nan 8.250 nan 0.000 0.428 13 F N 2.075 122.076 119.950 0.085 0.000 2.403 13 F HA 0.277 4.803 4.527 -0.002 0.000 0.355 13 F C 0.018 175.902 175.800 0.139 0.000 1.119 13 F CA -0.686 57.392 58.000 0.131 0.000 1.007 13 F CB 1.519 40.617 39.000 0.164 0.000 1.194 13 F HN 0.310 nan 8.300 nan 0.000 0.443 14 E N 2.788 123.115 120.200 0.212 0.000 2.145 14 E HA 0.441 4.789 4.350 -0.002 0.000 0.270 14 E C -1.262 175.296 176.600 -0.069 0.000 0.906 14 E CA -0.722 55.691 56.400 0.022 0.000 0.761 14 E CB 1.581 31.245 29.700 -0.060 0.000 1.116 14 E HN 0.438 nan 8.360 nan 0.000 0.408 15 c N 3.767 122.258 118.600 -0.182 0.000 2.255 15 c HA 0.273 4.842 4.570 -0.002 0.000 0.326 15 c C -0.098 173.576 174.090 -0.693 0.000 1.258 15 c CA -0.712 55.401 56.329 -0.360 0.000 1.676 15 c CB -0.640 41.691 42.510 -0.298 0.000 2.314 15 c HN 0.679 nan 8.230 nan 0.000 0.509 16 H N 2.892 121.703 119.070 -0.431 0.000 2.519 16 H HA 0.368 4.922 4.556 -0.002 0.000 0.316 16 H C -0.838 174.201 175.328 -0.482 0.000 1.065 16 H CA 0.049 55.898 56.048 -0.332 0.000 1.264 16 H CB 0.840 30.584 29.762 -0.029 0.000 1.413 16 H HN 0.518 nan 8.280 nan 0.000 0.465 17 F N 3.410 123.331 119.950 -0.049 0.000 2.444 17 F HA 0.336 4.861 4.527 -0.002 0.000 0.342 17 F C -0.315 175.340 175.800 -0.242 0.000 1.121 17 F CA -0.742 57.247 58.000 -0.018 0.000 0.997 17 F CB 0.889 39.926 39.000 0.061 0.000 1.130 17 F HN 0.299 nan 8.300 nan 0.000 0.454 18 F N 1.633 121.695 119.950 0.186 0.000 2.520 18 F HA 0.366 4.891 4.527 -0.002 0.000 0.322 18 F C 0.424 176.270 175.800 0.077 0.000 1.103 18 F CA -1.573 56.494 58.000 0.112 0.000 0.926 18 F CB 1.255 40.292 39.000 0.061 0.000 1.154 18 F HN 0.524 nan 8.300 nan 0.000 0.453 19 N N 2.416 121.246 118.700 0.216 0.000 2.642 19 N HA -0.192 4.546 4.740 -0.002 0.000 0.269 19 N C 0.565 176.122 175.510 0.078 0.000 1.073 19 N CA 1.263 54.388 53.050 0.125 0.000 0.748 19 N CB -0.568 37.986 38.487 0.112 0.000 0.894 19 N HN 1.228 nan 8.380 nan 0.000 0.548 20 G N 1.204 110.039 108.800 0.059 0.000 2.565 20 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.295 20 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.295 20 G C 0.525 175.318 174.900 -0.177 0.000 1.165 20 G CA 1.749 46.827 45.100 -0.037 0.000 0.977 20 G HN 1.463 nan 8.290 nan 0.000 0.546 21 T N -1.733 112.682 114.554 -0.232 0.000 3.252 21 T HA 0.568 4.917 4.350 -0.002 0.000 0.286 21 T C 1.241 175.933 174.700 -0.013 0.000 1.013 21 T CA 1.116 63.109 62.100 -0.178 0.000 0.914 21 T CB 1.148 69.791 68.868 -0.375 0.000 1.131 21 T HN 0.792 nan 8.240 nan 0.000 0.529 22 E N 1.620 121.832 120.200 0.019 0.000 2.106 22 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 22 E C 0.952 177.586 176.600 0.057 0.000 0.984 22 E CA 0.589 57.010 56.400 0.035 0.000 0.806 22 E CB 0.265 29.988 29.700 0.038 0.000 0.750 22 E HN 0.418 nan 8.360 nan 0.000 0.458 23 R N 0.256 120.825 120.500 0.115 0.000 2.476 23 R HA 0.393 4.732 4.340 -0.002 0.000 0.305 23 R C -1.937 174.496 176.300 0.221 0.000 0.965 23 R CA -0.565 55.600 56.100 0.109 0.000 0.867 23 R CB 1.872 32.195 30.300 0.040 0.000 1.176 23 R HN -0.067 nan 8.270 nan 0.000 0.447 24 V N 4.787 124.778 119.914 0.128 0.000 2.709 24 V HA 0.613 4.731 4.120 -0.002 0.000 0.308 24 V C -0.686 175.448 176.094 0.066 0.000 1.062 24 V CA -0.861 61.494 62.300 0.090 0.000 0.901 24 V CB 1.933 33.772 31.823 0.025 0.000 1.003 24 V HN 0.764 nan 8.190 nan 0.000 0.425 25 R N 3.468 124.026 120.500 0.097 0.000 2.513 25 R HA 0.731 5.070 4.340 -0.002 0.000 0.301 25 R C -1.840 174.545 176.300 0.141 0.000 0.968 25 R CA -0.685 55.485 56.100 0.116 0.000 0.872 25 R CB 1.728 32.114 30.300 0.144 0.000 1.177 25 R HN 0.613 nan 8.270 nan 0.000 0.444 26 L N 5.128 126.441 121.223 0.149 0.000 2.295 26 L HA 0.541 4.879 4.340 -0.002 0.000 0.285 26 L C -1.744 175.269 176.870 0.238 0.000 1.035 26 L CA -0.650 54.317 54.840 0.211 0.000 0.806 26 L CB 1.560 43.778 42.059 0.265 0.000 1.214 26 L HN 0.666 nan 8.230 nan 0.000 0.426 27 L N 4.875 126.250 121.223 0.254 0.000 2.406 27 L HA 0.510 4.849 4.340 -0.002 0.000 0.270 27 L C -0.749 176.224 176.870 0.172 0.000 0.982 27 L CA -0.059 54.901 54.840 0.201 0.000 0.843 27 L CB 1.445 43.631 42.059 0.212 0.000 1.225 27 L HN 0.783 nan 8.230 nan 0.000 0.412 28 E N 5.781 126.077 120.200 0.161 0.000 2.175 28 E HA 0.618 4.967 4.350 -0.002 0.000 0.278 28 E C -1.130 175.460 176.600 -0.016 0.000 0.969 28 E CA -0.692 55.704 56.400 -0.007 0.000 0.796 28 E CB 0.936 30.674 29.700 0.064 0.000 1.104 28 E HN 0.663 nan 8.360 nan 0.000 0.395 29 R N 2.512 122.924 120.500 -0.147 0.000 2.626 29 R HA 0.552 4.891 4.340 -0.002 0.000 0.274 29 R C -1.411 174.785 176.300 -0.175 0.000 1.031 29 R CA -0.817 55.241 56.100 -0.071 0.000 0.898 29 R CB 0.847 31.123 30.300 -0.040 0.000 1.222 29 R HN 0.376 nan 8.270 nan 0.000 0.455 30 C N 2.712 121.938 119.300 -0.124 0.000 2.351 30 C HA 0.641 5.100 4.460 -0.002 0.000 0.326 30 C C -0.422 174.337 174.990 -0.385 0.000 1.272 30 C CA -0.684 58.103 59.018 -0.385 0.000 1.650 30 C CB 0.218 27.869 27.740 -0.148 0.000 2.257 30 C HN 0.694 nan 8.230 nan 0.000 0.505 31 I N 3.114 123.335 120.570 -0.581 0.000 2.418 31 I HA 0.261 4.430 4.170 -0.002 0.000 0.287 31 I C 0.361 176.364 176.117 -0.191 0.000 1.008 31 I CA -0.304 60.835 61.300 -0.269 0.000 1.104 31 I CB 0.668 38.560 38.000 -0.181 0.000 1.264 31 I HN 0.686 nan 8.210 nan 0.000 0.438 32 Y N 6.757 127.063 120.300 0.010 0.000 2.337 32 Y HA -0.071 4.477 4.550 -0.002 0.000 0.247 32 Y C 1.532 177.540 175.900 0.180 0.000 1.036 32 Y CA 1.639 59.907 58.100 0.280 0.000 1.041 32 Y CB -0.045 38.596 38.460 0.301 0.000 1.021 32 Y HN 0.574 nan 8.280 nan 0.000 0.473 33 N N -0.456 118.030 118.700 -0.355 0.000 2.349 33 N HA -0.038 4.701 4.740 -0.002 0.000 0.202 33 N C 1.161 176.591 175.510 -0.134 0.000 1.041 33 N CA 1.136 53.975 53.050 -0.352 0.000 0.970 33 N CB -0.306 37.935 38.487 -0.411 0.000 1.173 33 N HN 0.484 nan 8.380 nan 0.000 0.493 34 Q N 0.321 120.076 119.800 -0.075 0.000 2.118 34 Q HA 0.152 4.490 4.340 -0.002 0.000 0.219 34 Q C -0.882 175.115 176.000 -0.005 0.000 0.794 34 Q CA -0.052 55.727 55.803 -0.040 0.000 1.035 34 Q CB 0.998 29.715 28.738 -0.035 0.000 1.177 34 Q HN 0.287 nan 8.270 nan 0.000 0.478 35 E N 1.293 121.511 120.200 0.030 0.000 2.145 35 E HA 0.125 4.474 4.350 -0.002 0.000 0.270 35 E C -1.115 175.526 176.600 0.068 0.000 0.906 35 E CA -0.290 56.149 56.400 0.064 0.000 0.761 35 E CB 1.190 30.958 29.700 0.114 0.000 1.116 35 E HN 0.135 nan 8.360 nan 0.000 0.408 36 E N 2.913 123.135 120.200 0.038 0.000 2.324 36 E HA 0.011 4.360 4.350 -0.002 0.000 0.271 36 E C 0.176 176.817 176.600 0.069 0.000 1.028 36 E CA 0.251 56.667 56.400 0.027 0.000 0.890 36 E CB 0.746 30.456 29.700 0.017 0.000 1.004 36 E HN 0.636 nan 8.360 nan 0.000 0.431 37 S N 3.345 119.101 115.700 0.093 0.000 2.502 37 S HA 0.138 4.607 4.470 -0.002 0.000 0.228 37 S C 0.462 175.134 174.600 0.120 0.000 1.061 37 S CA -0.104 58.170 58.200 0.124 0.000 0.935 37 S CB 0.862 64.176 63.200 0.190 0.000 0.809 37 S HN 0.337 nan 8.310 nan 0.000 0.510 38 V N 1.945 121.952 119.914 0.155 0.000 3.087 38 V HA 0.792 4.911 4.120 -0.002 0.000 0.306 38 V C -1.986 174.269 176.094 0.268 0.000 1.187 38 V CA -1.107 61.320 62.300 0.212 0.000 0.999 38 V CB 2.353 34.318 31.823 0.235 0.000 1.049 38 V HN 0.827 nan 8.190 nan 0.000 0.431 39 R N 3.707 124.395 120.500 0.313 0.000 2.710 39 R HA 0.664 5.002 4.340 -0.002 0.000 0.270 39 R C -2.241 174.215 176.300 0.260 0.000 1.021 39 R CA -0.712 55.550 56.100 0.270 0.000 0.889 39 R CB 1.771 32.141 30.300 0.117 0.000 1.243 39 R HN 0.651 nan 8.270 nan 0.000 0.464 40 F N 1.895 121.811 119.950 -0.057 0.000 2.460 40 F HA 0.407 4.932 4.527 -0.002 0.000 0.341 40 F C -1.172 174.541 175.800 -0.145 0.000 1.130 40 F CA -0.729 57.069 58.000 -0.335 0.000 0.962 40 F CB 1.785 40.309 39.000 -0.794 0.000 1.171 40 F HN 0.610 nan 8.300 nan 0.000 0.436 41 D N 3.612 123.586 120.400 -0.710 0.000 2.381 41 D HA 0.132 4.771 4.640 -0.002 0.000 0.235 41 D C 0.949 176.846 176.300 -0.671 0.000 1.068 41 D CA 0.059 53.796 54.000 -0.439 0.000 0.832 41 D CB 1.985 42.625 40.800 -0.267 0.000 1.101 41 D HN 0.650 nan 8.370 nan 0.000 0.515 42 S N 2.741 118.259 115.700 -0.304 0.000 2.420 42 S HA -0.199 4.270 4.470 -0.002 0.000 0.237 42 S C 1.035 175.543 174.600 -0.154 0.000 1.023 42 S CA 0.898 59.021 58.200 -0.128 0.000 0.991 42 S CB 0.087 63.359 63.200 0.119 0.000 0.792 42 S HN 0.442 nan 8.310 nan 0.000 0.488 43 D N 0.831 121.134 120.400 -0.161 0.000 2.317 43 D HA 0.101 4.740 4.640 -0.002 0.000 0.211 43 D C 1.817 178.026 176.300 -0.151 0.000 0.966 43 D CA 0.500 54.423 54.000 -0.128 0.000 0.876 43 D CB 0.061 40.793 40.800 -0.114 0.000 0.927 43 D HN 0.411 nan 8.370 nan 0.000 0.519 44 V N -0.609 119.164 119.914 -0.235 0.000 2.685 44 V HA 0.194 4.313 4.120 -0.002 0.000 0.244 44 V C 1.953 177.918 176.094 -0.215 0.000 1.054 44 V CA 1.138 63.311 62.300 -0.213 0.000 1.076 44 V CB 0.196 31.878 31.823 -0.235 0.000 0.725 44 V HN 0.334 nan 8.190 nan 0.000 0.467 45 G N 1.098 109.691 108.800 -0.346 0.000 2.217 45 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.246 45 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.246 45 G C 0.132 174.986 174.900 -0.077 0.000 0.990 45 G CA 0.412 45.410 45.100 -0.171 0.000 0.627 45 G HN 0.715 nan 8.290 nan 0.000 0.522 46 E N -1.224 118.827 120.200 -0.248 0.000 2.445 46 E HA 0.633 4.982 4.350 -0.002 0.000 0.279 46 E C -0.909 175.667 176.600 -0.040 0.000 1.018 46 E CA -1.422 55.008 56.400 0.049 0.000 0.816 46 E CB 0.769 30.550 29.700 0.134 0.000 1.356 46 E HN 0.130 nan 8.360 nan 0.000 0.462 47 Y N 0.505 120.979 120.300 0.289 0.000 2.480 47 Y HA 0.308 4.857 4.550 -0.002 0.000 0.338 47 Y C 0.467 176.445 175.900 0.130 0.000 1.220 47 Y CA 0.109 58.373 58.100 0.274 0.000 1.430 47 Y CB 0.723 39.423 38.460 0.399 0.000 1.311 47 Y HN 0.173 nan 8.280 nan 0.000 0.575 48 R N 1.354 122.011 120.500 0.261 0.000 2.621 48 R HA 0.585 4.924 4.340 -0.002 0.000 0.284 48 R C -1.051 175.336 176.300 0.146 0.000 0.998 48 R CA -1.252 54.934 56.100 0.143 0.000 0.895 48 R CB 1.796 32.131 30.300 0.058 0.000 1.195 48 R HN 0.735 nan 8.270 nan 0.000 0.450 49 A N 2.178 125.057 122.820 0.099 0.000 2.401 49 A HA 0.359 4.678 4.320 -0.002 0.000 0.259 49 A C 0.937 178.558 177.584 0.063 0.000 1.103 49 A CA -0.364 51.718 52.037 0.075 0.000 0.789 49 A CB 0.561 19.584 19.000 0.038 0.000 1.035 49 A HN 0.477 nan 8.150 nan 0.000 0.491 50 V N 1.904 121.859 119.914 0.067 0.000 2.581 50 V HA 0.037 4.155 4.120 -0.002 0.000 0.240 50 V C 1.492 177.613 176.094 0.045 0.000 1.054 50 V CA 1.985 64.317 62.300 0.053 0.000 1.076 50 V CB -0.509 31.348 31.823 0.057 0.000 0.748 50 V HN 1.026 nan 8.190 nan 0.000 0.474 51 T N -3.412 111.174 114.554 0.052 0.000 2.949 51 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 51 T C 0.749 175.469 174.700 0.034 0.000 1.034 51 T CA -0.563 61.565 62.100 0.046 0.000 1.018 51 T CB 1.916 70.822 68.868 0.063 0.000 1.135 51 T HN 0.041 nan 8.240 nan 0.000 0.532 52 E N 0.221 120.436 120.200 0.024 0.000 2.160 52 E HA -0.053 4.295 4.350 -0.002 0.000 0.195 52 E C 1.983 178.581 176.600 -0.004 0.000 0.991 52 E CA 0.832 57.237 56.400 0.008 0.000 0.810 52 E CB -0.413 29.290 29.700 0.006 0.000 0.742 52 E HN 0.611 nan 8.360 nan 0.000 0.466 53 L N -0.226 121.001 121.223 0.006 0.000 2.265 53 L HA -0.089 4.250 4.340 -0.002 0.000 0.215 53 L C 2.142 178.999 176.870 -0.023 0.000 1.117 53 L CA 1.134 55.964 54.840 -0.016 0.000 0.782 53 L CB -0.331 41.728 42.059 0.000 0.000 0.914 53 L HN 0.134 nan 8.230 nan 0.000 0.441 54 G N -1.533 107.269 108.800 0.003 0.000 3.042 54 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.212 54 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.212 54 G C 1.580 176.441 174.900 -0.065 0.000 1.166 54 G CA -0.347 44.743 45.100 -0.016 0.000 0.767 54 G HN 0.055 nan 8.290 nan 0.000 0.546 55 R N 1.051 121.521 120.500 -0.050 0.000 2.097 55 R HA -0.110 4.229 4.340 -0.002 0.000 0.236 55 R C -0.047 176.197 176.300 -0.094 0.000 1.135 55 R CA 1.913 57.982 56.100 -0.052 0.000 0.934 55 R CB -1.399 28.878 30.300 -0.038 0.000 0.846 55 R HN 0.253 nan 8.270 nan 0.000 0.431 56 P HA -0.146 nan 4.420 nan 0.000 0.215 56 P C 0.699 177.862 177.300 -0.228 0.000 1.157 56 P CA 1.504 64.513 63.100 -0.151 0.000 0.874 56 P CB -0.165 31.439 31.700 -0.161 0.000 0.790 57 D N -0.563 119.608 120.400 -0.381 0.000 2.097 57 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 57 D C 2.035 177.860 176.300 -0.793 0.000 0.989 57 D CA 1.626 55.124 54.000 -0.837 0.000 0.827 57 D CB -0.906 39.180 40.800 -1.190 0.000 0.966 57 D HN 0.087 nan 8.370 nan 0.000 0.456 58 A N 1.341 123.935 122.820 -0.376 0.000 1.883 58 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 58 A C 2.135 179.711 177.584 -0.014 0.000 1.186 58 A CA 1.723 53.713 52.037 -0.078 0.000 0.624 58 A CB -0.682 18.356 19.000 0.063 0.000 0.822 58 A HN 0.197 nan 8.150 nan 0.000 0.444 59 E N -1.724 118.456 120.200 -0.033 0.000 2.085 59 E HA -0.220 4.128 4.350 -0.002 0.000 0.194 59 E C 1.933 178.576 176.600 0.071 0.000 0.994 59 E CA 1.534 57.948 56.400 0.024 0.000 0.801 59 E CB -0.329 29.373 29.700 0.004 0.000 0.743 59 E HN 0.762 nan 8.360 nan 0.000 0.453 60 Y N 0.567 120.773 120.300 -0.156 0.000 2.070 60 Y HA -0.250 4.299 4.550 -0.002 0.000 0.279 60 Y C 1.802 177.724 175.900 0.036 0.000 1.134 60 Y CA 1.424 59.452 58.100 -0.121 0.000 1.113 60 Y CB -0.804 37.492 38.460 -0.274 0.000 0.981 60 Y HN 0.134 nan 8.280 nan 0.000 0.487 61 W N 0.940 122.001 121.300 -0.398 0.000 2.350 61 W HA -0.187 4.472 4.660 -0.002 0.000 0.289 61 W C 1.933 178.355 176.519 -0.161 0.000 1.215 61 W CA 1.326 58.350 57.345 -0.535 0.000 1.236 61 W CB -1.483 27.513 29.460 -0.772 0.000 1.130 61 W HN 0.235 nan 8.180 nan 0.000 0.541 62 N N -0.106 118.715 118.700 0.201 0.000 2.512 62 N HA -0.104 4.634 4.740 -0.002 0.000 0.183 62 N C 1.695 177.292 175.510 0.145 0.000 1.073 62 N CA 1.390 54.576 53.050 0.227 0.000 0.911 62 N CB -0.441 38.176 38.487 0.218 0.000 0.964 62 N HN 0.126 nan 8.380 nan 0.000 0.447 63 S N -0.788 114.982 115.700 0.116 0.000 2.593 63 S HA 0.106 4.575 4.470 -0.002 0.000 0.217 63 S C 0.483 175.136 174.600 0.088 0.000 0.966 63 S CA -0.154 58.112 58.200 0.109 0.000 0.914 63 S CB 0.030 63.316 63.200 0.143 0.000 0.776 63 S HN 0.161 nan 8.310 nan 0.000 0.523 64 Q N 2.112 121.949 119.800 0.062 0.000 2.506 64 Q HA 0.284 4.623 4.340 -0.002 0.000 0.242 64 Q C 0.949 176.975 176.000 0.043 0.000 1.060 64 Q CA -0.681 55.144 55.803 0.036 0.000 0.826 64 Q CB 1.346 30.070 28.738 -0.024 0.000 1.169 64 Q HN 0.376 nan 8.270 nan 0.000 0.521 65 K N 2.032 122.461 120.400 0.048 0.000 2.160 65 K HA -0.253 4.065 4.320 -0.002 0.000 0.206 65 K C 0.192 176.807 176.600 0.026 0.000 1.047 65 K CA 1.627 57.941 56.287 0.046 0.000 0.930 65 K CB 0.134 32.658 32.500 0.041 0.000 0.720 65 K HN 0.464 nan 8.250 nan 0.000 0.450 66 D N 1.392 121.798 120.400 0.010 0.000 2.104 66 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 66 D C 2.105 178.386 176.300 -0.031 0.000 0.994 66 D CA 1.140 55.134 54.000 -0.010 0.000 0.830 66 D CB -0.160 40.632 40.800 -0.014 0.000 0.959 66 D HN 0.178 nan 8.370 nan 0.000 0.452 67 L N 0.727 121.927 121.223 -0.039 0.000 2.027 67 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 67 L C 2.167 179.003 176.870 -0.057 0.000 1.074 67 L CA 1.236 56.032 54.840 -0.073 0.000 0.745 67 L CB -0.592 41.409 42.059 -0.097 0.000 0.898 67 L HN -0.083 nan 8.230 nan 0.000 0.433 68 L N -0.105 121.131 121.223 0.020 0.000 2.046 68 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 68 L C 2.612 179.485 176.870 0.005 0.000 1.077 68 L CA 1.944 56.816 54.840 0.053 0.000 0.747 68 L CB -0.936 41.205 42.059 0.137 0.000 0.896 68 L HN 0.481 nan 8.230 nan 0.000 0.432 69 E N -1.272 118.930 120.200 0.004 0.000 2.051 69 E HA -0.260 4.089 4.350 -0.002 0.000 0.192 69 E C 2.184 178.763 176.600 -0.036 0.000 0.991 69 E CA 0.926 57.326 56.400 0.000 0.000 0.799 69 E CB -0.086 29.616 29.700 0.003 0.000 0.748 69 E HN 0.382 nan 8.360 nan 0.000 0.449 70 Q N 0.691 120.448 119.800 -0.071 0.000 2.084 70 Q HA -0.201 4.137 4.340 -0.002 0.000 0.202 70 Q C 2.130 178.037 176.000 -0.155 0.000 0.978 70 Q CA 1.444 57.186 55.803 -0.102 0.000 0.844 70 Q CB -0.087 28.580 28.738 -0.119 0.000 0.898 70 Q HN 0.047 nan 8.270 nan 0.000 0.426 71 R N 0.343 120.689 120.500 -0.257 0.000 2.075 71 R HA 0.012 4.351 4.340 -0.002 0.000 0.232 71 R C 2.339 178.479 176.300 -0.267 0.000 1.126 71 R CA 1.472 57.283 56.100 -0.482 0.000 0.963 71 R CB -0.272 29.382 30.300 -1.078 0.000 0.858 71 R HN 0.258 nan 8.270 nan 0.000 0.435 72 R N -0.820 119.641 120.500 -0.065 0.000 2.237 72 R HA 0.036 4.375 4.340 -0.002 0.000 0.219 72 R C 1.479 177.825 176.300 0.077 0.000 1.080 72 R CA 1.140 57.316 56.100 0.126 0.000 0.995 72 R CB 0.016 30.397 30.300 0.136 0.000 0.875 72 R HN 0.150 nan 8.270 nan 0.000 0.462 73 A N 0.108 122.942 122.820 0.023 0.000 2.303 73 A HA 0.319 4.638 4.320 -0.002 0.000 0.217 73 A C 1.970 179.581 177.584 0.045 0.000 1.205 73 A CA 0.428 52.485 52.037 0.033 0.000 0.875 73 A CB 0.176 19.183 19.000 0.012 0.000 0.910 73 A HN 0.263 nan 8.150 nan 0.000 0.501 74 A N -0.290 122.549 122.820 0.031 0.000 1.972 74 A HA -0.051 4.267 4.320 -0.002 0.000 0.219 74 A C 2.112 179.806 177.584 0.184 0.000 1.169 74 A CA 1.595 53.680 52.037 0.080 0.000 0.635 74 A CB -0.864 18.130 19.000 -0.010 0.000 0.810 74 A HN 0.765 nan 8.150 nan 0.000 0.446 75 V N 0.042 120.047 119.914 0.152 0.000 2.453 75 V HA -0.251 3.868 4.120 -0.002 0.000 0.252 75 V C 1.745 177.922 176.094 0.139 0.000 1.068 75 V CA 2.797 65.184 62.300 0.145 0.000 1.070 75 V CB -0.449 31.442 31.823 0.113 0.000 0.664 75 V HN 0.592 nan 8.190 nan 0.000 0.461 76 D N -0.781 119.693 120.400 0.122 0.000 2.414 76 D HA -0.028 4.611 4.640 -0.002 0.000 0.237 76 D C 2.214 178.595 176.300 0.136 0.000 0.975 76 D CA 1.716 55.785 54.000 0.114 0.000 0.917 76 D CB -0.323 40.525 40.800 0.080 0.000 1.061 76 D HN 0.642 nan 8.370 nan 0.000 0.480 77 T N -1.646 112.977 114.554 0.115 0.000 3.035 77 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 77 T C 1.729 176.529 174.700 0.166 0.000 1.109 77 T CA 0.767 62.922 62.100 0.093 0.000 1.119 77 T CB -0.088 68.798 68.868 0.030 0.000 0.900 77 T HN 0.116 nan 8.240 nan 0.000 0.503 78 Y N -0.206 120.130 120.300 0.061 0.000 2.808 78 Y HA 0.300 4.849 4.550 -0.002 0.000 0.244 78 Y C 2.511 178.518 175.900 0.178 0.000 1.033 78 Y CA -0.551 57.595 58.100 0.077 0.000 1.415 78 Y CB -0.288 38.167 38.460 -0.008 0.000 1.420 78 Y HN 0.196 nan 8.280 nan 0.000 0.484 79 c N 1.988 120.633 118.600 0.075 0.000 2.418 79 c HA -0.155 4.414 4.570 -0.002 0.000 0.280 79 c C 2.685 176.961 174.090 0.309 0.000 1.223 79 c CA 1.760 58.138 56.329 0.081 0.000 1.736 79 c CB -1.224 41.337 42.510 0.085 0.000 2.056 79 c HN 0.536 nan 8.230 nan 0.000 0.459 80 R N -0.477 120.193 120.500 0.283 0.000 2.127 80 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 80 R C 2.076 178.473 176.300 0.161 0.000 1.134 80 R CA 1.876 58.112 56.100 0.228 0.000 0.975 80 R CB -0.625 29.761 30.300 0.144 0.000 0.865 80 R HN 0.739 nan 8.270 nan 0.000 0.447 81 H N 1.072 120.192 119.070 0.082 0.000 2.321 81 H HA -0.030 4.525 4.556 -0.002 0.000 0.300 81 H C 1.724 177.067 175.328 0.025 0.000 1.087 81 H CA 1.805 57.883 56.048 0.050 0.000 1.319 81 H CB 0.004 29.796 29.762 0.051 0.000 1.379 81 H HN 0.084 nan 8.280 nan 0.000 0.501 82 N N -0.408 118.277 118.700 -0.024 0.000 2.244 82 N HA -0.172 4.567 4.740 -0.002 0.000 0.183 82 N C 1.639 177.062 175.510 -0.146 0.000 1.016 82 N CA 1.076 54.057 53.050 -0.115 0.000 0.866 82 N CB -0.603 37.815 38.487 -0.116 0.000 0.980 82 N HN 0.444 nan 8.380 nan 0.000 0.430 83 Y N 1.513 121.670 120.300 -0.238 0.000 2.145 83 Y HA -0.109 4.440 4.550 -0.002 0.000 0.286 83 Y C 2.354 178.048 175.900 -0.344 0.000 1.145 83 Y CA 1.889 59.736 58.100 -0.422 0.000 1.148 83 Y CB -0.681 37.378 38.460 -0.668 0.000 0.981 83 Y HN 0.025 nan 8.280 nan 0.000 0.507 84 G N -0.865 107.933 108.800 -0.003 0.000 2.408 84 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.217 84 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.217 84 G C 1.718 176.505 174.900 -0.189 0.000 1.150 84 G CA 1.188 46.248 45.100 -0.067 0.000 0.776 84 G HN 0.359 nan 8.290 nan 0.000 0.542 85 V N 1.177 120.929 119.914 -0.270 0.000 2.287 85 V HA -0.051 4.068 4.120 -0.002 0.000 0.248 85 V C 2.844 178.809 176.094 -0.215 0.000 1.053 85 V CA 2.107 64.274 62.300 -0.223 0.000 1.027 85 V CB -0.701 30.985 31.823 -0.228 0.000 0.646 85 V HN 0.451 nan 8.190 nan 0.000 0.447 86 G N -1.241 107.317 108.800 -0.404 0.000 3.088 86 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.217 86 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.217 86 G C 1.249 175.548 174.900 -1.001 0.000 1.159 86 G CA 0.522 45.075 45.100 -0.911 0.000 0.760 86 G HN 0.570 nan 8.290 nan 0.000 0.550 87 E N 1.885 121.711 120.200 -0.623 0.000 2.108 87 E HA -0.309 4.040 4.350 -0.002 0.000 0.203 87 E C 2.603 178.964 176.600 -0.399 0.000 1.022 87 E CA 2.214 58.298 56.400 -0.526 0.000 0.823 87 E CB -0.232 29.281 29.700 -0.312 0.000 0.744 87 E HN 0.460 nan 8.360 nan 0.000 0.456 88 S N 0.175 115.702 115.700 -0.289 0.000 2.370 88 S HA -0.214 4.255 4.470 -0.002 0.000 0.226 88 S C 1.753 176.306 174.600 -0.079 0.000 1.033 88 S CA 1.470 59.599 58.200 -0.119 0.000 1.011 88 S CB -0.828 62.377 63.200 0.009 0.000 0.852 88 S HN 0.551 nan 8.310 nan 0.000 0.457 89 F N 1.804 121.650 119.950 -0.174 0.000 2.695 89 F HA 0.474 4.999 4.527 -0.002 0.000 0.303 89 F C 1.636 177.264 175.800 -0.288 0.000 1.091 89 F CA 0.048 57.908 58.000 -0.234 0.000 1.300 89 F CB -0.628 38.203 39.000 -0.283 0.000 1.071 89 F HN 0.346 nan 8.300 nan 0.000 0.578 90 T N -3.120 111.168 114.554 -0.443 0.000 3.397 90 T HA 0.112 4.460 4.350 -0.002 0.000 0.233 90 T C 1.616 176.294 174.700 -0.037 0.000 0.969 90 T CA 0.864 62.834 62.100 -0.218 0.000 1.316 90 T CB -0.850 67.842 68.868 -0.294 0.000 1.175 90 T HN -0.039 nan 8.240 nan 0.000 0.381 91 V N 2.020 121.816 119.914 -0.196 0.000 2.469 91 V HA -0.091 4.027 4.120 -0.002 0.000 0.251 91 V C 2.507 178.591 176.094 -0.018 0.000 1.064 91 V CA 1.966 64.189 62.300 -0.129 0.000 1.066 91 V CB -0.871 30.770 31.823 -0.304 0.000 0.667 91 V HN 0.453 nan 8.190 nan 0.000 0.461 92 Q N -0.673 119.102 119.800 -0.041 0.000 2.247 92 Q HA 0.160 4.498 4.340 -0.002 0.000 0.204 92 Q C 1.024 177.060 176.000 0.060 0.000 0.872 92 Q CA -0.012 55.796 55.803 0.008 0.000 0.951 92 Q CB 0.016 28.740 28.738 -0.024 0.000 1.099 92 Q HN 0.647 nan 8.270 nan 0.000 0.501 93 R N 0.695 121.256 120.500 0.102 0.000 2.489 93 R HA 0.215 4.553 4.340 -0.002 0.000 0.287 93 R C -0.808 175.663 176.300 0.286 0.000 1.053 93 R CA 0.257 56.433 56.100 0.127 0.000 1.036 93 R CB 0.438 30.735 30.300 -0.004 0.000 0.966 93 R HN -0.068 nan 8.270 nan 0.000 0.432 94 R N 3.332 123.968 120.500 0.227 0.000 2.515 94 R HA 0.372 4.711 4.340 -0.002 0.000 0.291 94 R C -1.645 174.812 176.300 0.261 0.000 1.046 94 R CA -0.729 55.541 56.100 0.283 0.000 0.914 94 R CB 2.526 32.934 30.300 0.180 0.000 1.191 94 R HN 0.385 nan 8.270 nan 0.000 0.435 95 V N 2.360 122.489 119.914 0.359 0.000 2.525 95 V HA 0.248 4.367 4.120 -0.002 0.000 0.299 95 V C -0.097 176.154 176.094 0.262 0.000 1.034 95 V CA -0.872 61.588 62.300 0.266 0.000 0.863 95 V CB 1.723 33.699 31.823 0.256 0.000 0.999 95 V HN 0.707 nan 8.190 nan 0.000 0.423 96 E N 6.863 127.167 120.200 0.174 0.000 2.384 96 E HA 0.221 4.570 4.350 -0.002 0.000 0.266 96 E C -2.200 174.446 176.600 0.077 0.000 1.012 96 E CA -1.392 55.076 56.400 0.112 0.000 0.901 96 E CB 1.117 30.869 29.700 0.087 0.000 0.967 96 E HN 0.458 nan 8.360 nan 0.000 0.435 97 P HA 0.084 nan 4.420 nan 0.000 0.277 97 P C -1.260 176.067 177.300 0.044 0.000 1.240 97 P CA -0.158 62.973 63.100 0.051 0.000 0.798 97 P CB 0.793 32.396 31.700 -0.163 0.000 0.979 98 K N 1.841 122.292 120.400 0.086 0.000 2.234 98 K HA 0.381 4.700 4.320 -0.002 0.000 0.277 98 K C -1.034 175.602 176.600 0.060 0.000 1.038 98 K CA -0.673 55.653 56.287 0.065 0.000 0.888 98 K CB 0.597 33.142 32.500 0.074 0.000 1.091 98 K HN 0.184 nan 8.250 nan 0.000 0.467 99 V N 3.408 123.343 119.914 0.034 0.000 2.398 99 V HA 0.382 4.501 4.120 -0.002 0.000 0.286 99 V C -0.065 176.065 176.094 0.059 0.000 1.026 99 V CA -0.713 61.601 62.300 0.024 0.000 0.868 99 V CB 1.392 33.199 31.823 -0.027 0.000 0.982 99 V HN 0.880 nan 8.190 nan 0.000 0.443 100 T N 4.075 118.686 114.554 0.096 0.000 2.912 100 T HA 0.706 5.055 4.350 -0.002 0.000 0.299 100 T C -1.302 173.515 174.700 0.195 0.000 1.052 100 T CA -0.353 61.844 62.100 0.161 0.000 0.996 100 T CB 1.701 70.689 68.868 0.201 0.000 1.070 100 T HN 0.368 nan 8.240 nan 0.000 0.465 101 V N 6.415 126.463 119.914 0.223 0.000 2.540 101 V HA 0.769 4.887 4.120 -0.002 0.000 0.302 101 V C -1.248 174.992 176.094 0.244 0.000 1.035 101 V CA -0.682 61.726 62.300 0.180 0.000 0.873 101 V CB 1.097 33.056 31.823 0.228 0.000 0.992 101 V HN 0.942 nan 8.190 nan 0.000 0.428 102 Y N 4.106 124.398 120.300 -0.013 0.000 2.552 102 Y HA 0.797 5.346 4.550 -0.001 0.000 0.337 102 Y C -3.152 172.584 175.900 -0.273 0.000 1.094 102 Y CA -3.037 55.000 58.100 -0.105 0.000 1.028 102 Y CB 1.736 40.190 38.460 -0.009 0.000 1.321 102 Y HN 0.427 nan 8.280 nan 0.000 0.456 103 P HA 0.109 nan 4.420 nan 0.000 0.279 103 P C -0.387 176.858 177.300 -0.093 0.000 1.239 103 P CA -0.147 62.716 63.100 -0.395 0.000 0.789 103 P CB 1.937 33.395 31.700 -0.403 0.000 0.933 104 S N 3.385 118.997 115.700 -0.146 0.000 2.474 104 S HA 0.186 4.655 4.470 -0.002 0.000 0.276 104 S C -0.452 174.139 174.600 -0.015 0.000 1.227 104 S CA -0.155 58.032 58.200 -0.021 0.000 1.050 104 S CB -0.840 62.322 63.200 -0.065 0.000 0.939 104 S HN 0.366 nan 8.310 nan 0.000 0.490 105 K N 2.094 122.511 120.400 0.029 0.000 7.265 105 K HA -0.123 4.196 4.320 -0.002 0.000 0.656 105 K C -0.429 176.177 176.600 0.010 0.000 2.578 105 K CA 0.888 57.184 56.287 0.014 0.000 1.945 105 K CB -1.279 31.221 32.500 -0.001 0.000 2.193 105 K HN 0.830 nan 8.250 nan 0.000 0.248 106 T N 1.772 116.340 114.554 0.023 0.000 2.863 106 T HA 0.287 4.635 4.350 -0.002 0.000 0.299 106 T C 0.022 174.733 174.700 0.019 0.000 0.973 106 T CA -0.681 61.443 62.100 0.040 0.000 0.994 106 T CB 0.603 69.502 68.868 0.052 0.000 0.961 106 T HN 0.381 nan 8.240 nan 0.000 0.552 107 Q N 2.665 122.476 119.800 0.018 0.000 2.348 107 Q HA 0.474 4.813 4.340 -0.002 0.000 0.271 107 Q C -2.385 173.646 176.000 0.051 0.000 1.067 107 Q CA -2.216 53.581 55.803 -0.010 0.000 0.839 107 Q CB 1.519 30.219 28.738 -0.064 0.000 1.354 107 Q HN 0.469 nan 8.270 nan 0.000 0.447 108 P HA 0.073 nan 4.420 nan 0.000 0.272 108 P C -0.584 176.830 177.300 0.191 0.000 1.240 108 P CA -0.271 62.903 63.100 0.122 0.000 0.791 108 P CB 0.523 32.294 31.700 0.118 0.000 0.978 109 L N 1.278 122.589 121.223 0.147 0.000 2.483 109 L HA -0.082 4.257 4.340 -0.002 0.000 0.277 109 L C 1.249 178.142 176.870 0.038 0.000 1.248 109 L CA 0.323 55.230 54.840 0.111 0.000 0.825 109 L CB -0.261 41.844 42.059 0.077 0.000 1.096 109 L HN 0.600 nan 8.230 nan 0.000 0.512 110 Q N -1.026 118.763 119.800 -0.019 0.000 2.362 110 Q HA -0.211 4.127 4.340 -0.002 0.000 0.220 110 Q C -0.546 175.254 176.000 -0.333 0.000 0.713 110 Q CA 0.865 56.577 55.803 -0.153 0.000 1.345 110 Q CB -1.263 27.354 28.738 -0.202 0.000 1.570 110 Q HN 0.567 nan 8.270 nan 0.000 0.701 111 H N 0.145 119.201 119.070 -0.023 0.000 2.495 111 H HA 0.229 4.784 4.556 -0.002 0.000 0.348 111 H C 0.126 175.377 175.328 -0.129 0.000 1.113 111 H CA -0.591 55.396 56.048 -0.102 0.000 1.195 111 H CB 0.936 30.602 29.762 -0.160 0.000 1.521 111 H HN 0.250 nan 8.280 nan 0.000 0.509 112 H N 1.293 120.416 119.070 0.089 0.000 3.115 112 H HA 0.069 4.624 4.556 -0.002 0.000 0.324 112 H C -0.507 174.813 175.328 -0.013 0.000 1.007 112 H CA 0.300 56.355 56.048 0.012 0.000 1.385 112 H CB 0.262 30.023 29.762 -0.003 0.000 1.351 112 H HN 0.591 nan 8.280 nan 0.000 0.592 113 N N 1.949 120.683 118.700 0.056 0.000 2.494 113 N HA 0.377 5.115 4.740 -0.002 0.000 0.270 113 N C -1.882 173.546 175.510 -0.138 0.000 1.285 113 N CA -0.985 52.038 53.050 -0.045 0.000 0.812 113 N CB 1.497 39.909 38.487 -0.126 0.000 1.557 113 N HN 0.439 nan 8.380 nan 0.000 0.487 114 L N 2.877 123.994 121.223 -0.177 0.000 2.294 114 L HA 0.501 4.840 4.340 -0.002 0.000 0.283 114 L C -1.068 175.572 176.870 -0.383 0.000 1.015 114 L CA -0.354 54.338 54.840 -0.248 0.000 0.831 114 L CB 0.929 42.897 42.059 -0.152 0.000 1.217 114 L HN 0.484 nan 8.230 nan 0.000 0.420 115 L N 5.458 126.346 121.223 -0.559 0.000 2.313 115 L HA 0.401 4.739 4.340 -0.002 0.000 0.282 115 L C -0.557 176.050 176.870 -0.440 0.000 1.092 115 L CA -0.512 53.919 54.840 -0.683 0.000 0.831 115 L CB 1.302 42.738 42.059 -1.039 0.000 1.159 115 L HN 0.287 nan 8.230 nan 0.000 0.442 116 V N 3.477 123.130 119.914 -0.436 0.000 2.394 116 V HA 0.159 4.277 4.120 -0.002 0.000 0.282 116 V C -0.061 175.917 176.094 -0.194 0.000 1.031 116 V CA -0.608 61.466 62.300 -0.376 0.000 0.881 116 V CB 1.580 32.906 31.823 -0.829 0.000 0.982 116 V HN 0.838 nan 8.190 nan 0.000 0.451 117 c N 5.423 124.087 118.600 0.106 0.000 2.225 117 c HA 0.592 5.160 4.570 -0.002 0.000 0.323 117 c C 0.734 174.822 174.090 -0.004 0.000 1.164 117 c CA -0.366 55.970 56.329 0.011 0.000 1.565 117 c CB -0.252 42.134 42.510 -0.207 0.000 2.124 117 c HN 0.932 nan 8.230 nan 0.000 0.461 118 S N 4.626 120.352 115.700 0.044 0.000 2.475 118 S HA 0.682 5.151 4.470 -0.002 0.000 0.281 118 S C -0.624 174.037 174.600 0.102 0.000 1.198 118 S CA -0.377 57.897 58.200 0.124 0.000 1.063 118 S CB 0.581 63.942 63.200 0.269 0.000 0.972 118 S HN 0.719 nan 8.310 nan 0.000 0.486 119 V N 5.614 125.600 119.914 0.120 0.000 2.376 119 V HA 0.606 4.725 4.120 -0.002 0.000 0.287 119 V C -0.126 176.158 176.094 0.316 0.000 1.015 119 V CA -0.625 61.756 62.300 0.135 0.000 0.834 119 V CB 0.999 32.828 31.823 0.010 0.000 1.001 119 V HN 0.981 nan 8.190 nan 0.000 0.428 120 S N 2.117 117.983 115.700 0.276 0.000 2.667 120 S HA 0.847 5.316 4.470 -0.002 0.000 0.292 120 S C 0.733 175.464 174.600 0.218 0.000 1.126 120 S CA -0.141 58.205 58.200 0.243 0.000 0.881 120 S CB 1.860 65.139 63.200 0.132 0.000 1.132 120 S HN 2.105 nan 8.310 nan 0.000 0.492 121 G N 0.341 109.191 108.800 0.083 0.000 2.168 121 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.257 121 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.257 121 G C -0.186 174.795 174.900 0.135 0.000 0.997 121 G CA 0.717 45.860 45.100 0.071 0.000 0.708 121 G HN 1.431 nan 8.290 nan 0.000 0.520 122 F N -1.511 118.496 119.950 0.096 0.000 2.380 122 F HA 0.875 5.401 4.527 -0.002 0.000 0.321 122 F C -0.168 175.835 175.800 0.338 0.000 1.103 122 F CA -2.519 55.515 58.000 0.055 0.000 1.067 122 F CB 1.041 39.847 39.000 -0.323 0.000 1.265 122 F HN 0.193 nan 8.300 nan 0.000 0.517 123 Y N 1.748 122.340 120.300 0.485 0.000 2.465 123 Y HA 0.386 4.935 4.550 -0.002 0.000 0.323 123 Y C -2.920 173.309 175.900 0.549 0.000 1.191 123 Y CA -2.275 56.142 58.100 0.527 0.000 1.082 123 Y CB 1.956 40.657 38.460 0.403 0.000 1.334 123 Y HN 0.540 nan 8.280 nan 0.000 0.449 124 P HA 0.177 nan 4.420 nan 0.000 0.286 124 P C 0.430 177.514 177.300 -0.360 0.000 1.293 124 P CA 0.559 63.211 63.100 -0.747 0.000 0.770 124 P CB 0.946 32.336 31.700 -0.517 0.000 1.206 125 G N -0.754 107.492 108.800 -0.924 0.000 2.443 125 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.219 125 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.219 125 G C 0.913 175.636 174.900 -0.294 0.000 1.131 125 G CA 0.315 44.770 45.100 -1.075 0.000 0.775 125 G HN 0.593 nan 8.290 nan 0.000 0.547 126 S N 0.132 115.691 115.700 -0.236 0.000 2.555 126 S HA 0.360 4.829 4.470 -0.002 0.000 0.293 126 S C -0.308 174.250 174.600 -0.070 0.000 1.248 126 S CA -0.099 58.012 58.200 -0.147 0.000 1.096 126 S CB -0.233 62.865 63.200 -0.170 0.000 0.881 126 S HN 0.271 nan 8.310 nan 0.000 0.498 127 I N 3.449 123.978 120.570 -0.067 0.000 2.984 127 I HA 0.457 4.626 4.170 -0.002 0.000 0.303 127 I C -1.289 174.768 176.117 -0.100 0.000 1.381 127 I CA -0.588 60.654 61.300 -0.096 0.000 0.988 127 I CB 2.213 40.035 38.000 -0.297 0.000 1.307 127 I HN 0.569 nan 8.210 nan 0.000 0.460 128 E N 4.231 124.367 120.200 -0.106 0.000 2.246 128 E HA 0.620 4.969 4.350 -0.002 0.000 0.266 128 E C -1.884 174.660 176.600 -0.093 0.000 0.880 128 E CA -0.594 55.761 56.400 -0.075 0.000 0.762 128 E CB 2.345 32.017 29.700 -0.046 0.000 1.180 128 E HN 0.333 nan 8.360 nan 0.000 0.416 129 V N 4.644 124.508 119.914 -0.084 0.000 2.531 129 V HA 0.571 4.690 4.120 -0.002 0.000 0.301 129 V C -0.283 175.762 176.094 -0.082 0.000 1.034 129 V CA -0.731 61.499 62.300 -0.117 0.000 0.865 129 V CB 1.683 33.421 31.823 -0.142 0.000 0.995 129 V HN 0.634 nan 8.190 nan 0.000 0.424 130 R N 2.534 122.989 120.500 -0.075 0.000 2.744 130 R HA 0.517 4.856 4.340 -0.002 0.000 0.279 130 R C -1.773 174.511 176.300 -0.027 0.000 0.977 130 R CA -0.646 55.453 56.100 -0.003 0.000 0.906 130 R CB 2.673 33.050 30.300 0.128 0.000 1.197 130 R HN 0.634 nan 8.270 nan 0.000 0.463 131 W N 1.791 123.080 121.300 -0.018 0.000 2.520 131 W HA 0.456 5.115 4.660 -0.001 0.000 0.323 131 W C -0.767 175.681 176.519 -0.119 0.000 1.062 131 W CA -0.316 57.060 57.345 0.051 0.000 1.215 131 W CB 1.152 30.621 29.460 0.015 0.000 1.340 131 W HN 0.329 nan 8.180 nan 0.000 0.516 132 F N 2.427 122.644 119.950 0.445 0.000 2.540 132 F HA 0.476 5.003 4.527 -0.000 0.000 0.317 132 F C -0.012 175.953 175.800 0.274 0.000 1.104 132 F CA -1.336 56.824 58.000 0.268 0.000 0.913 132 F CB 2.024 41.110 39.000 0.144 0.000 1.170 132 F HN 0.115 nan 8.300 nan 0.000 0.450 133 R N 2.495 123.145 120.500 0.250 0.000 2.388 133 R HA 0.371 4.710 4.340 -0.002 0.000 0.314 133 R C -0.488 175.795 176.300 -0.029 0.000 0.959 133 R CA -0.312 55.778 56.100 -0.016 0.000 0.851 133 R CB 0.219 30.499 30.300 -0.034 0.000 1.168 133 R HN 0.924 nan 8.270 nan 0.000 0.472 134 N N 3.307 121.957 118.700 -0.083 0.000 2.725 134 N HA -0.242 4.496 4.740 -0.002 0.000 0.251 134 N C 0.497 176.033 175.510 0.044 0.000 1.031 134 N CA 0.594 53.622 53.050 -0.038 0.000 0.720 134 N CB -0.576 37.870 38.487 -0.068 0.000 0.930 134 N HN 1.097 nan 8.380 nan 0.000 0.543 135 G N -0.936 107.931 108.800 0.112 0.000 2.205 135 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.261 135 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.261 135 G C -0.097 174.985 174.900 0.303 0.000 0.980 135 G CA 0.716 45.907 45.100 0.151 0.000 0.632 135 G HN 0.524 nan 8.290 nan 0.000 0.533 136 Q N 0.258 120.219 119.800 0.269 0.000 2.282 136 Q HA 0.498 4.836 4.340 -0.002 0.000 0.260 136 Q C -0.186 175.847 176.000 0.055 0.000 0.964 136 Q CA -0.633 55.294 55.803 0.207 0.000 0.880 136 Q CB 1.912 30.699 28.738 0.081 0.000 1.286 136 Q HN 0.457 nan 8.270 nan 0.000 0.445 137 E N 2.227 122.278 120.200 -0.248 0.000 2.376 137 E HA -0.037 4.312 4.350 -0.002 0.000 0.266 137 E C -0.698 175.726 176.600 -0.294 0.000 1.009 137 E CA 0.019 55.967 56.400 -0.753 0.000 0.902 137 E CB 0.670 29.898 29.700 -0.786 0.000 0.972 137 E HN 0.328 nan 8.360 nan 0.000 0.439 138 E N 4.287 124.361 120.200 -0.210 0.000 2.046 138 E HA 0.086 4.435 4.350 -0.002 0.000 0.279 138 E C -0.142 176.424 176.600 -0.056 0.000 0.989 138 E CA -0.163 56.200 56.400 -0.061 0.000 0.798 138 E CB 1.389 31.103 29.700 0.025 0.000 1.086 138 E HN 0.487 nan 8.360 nan 0.000 0.399 139 K N 0.914 121.280 120.400 -0.055 0.000 2.323 139 K HA 0.158 4.477 4.320 -0.002 0.000 0.197 139 K C 0.751 177.339 176.600 -0.020 0.000 1.043 139 K CA 0.149 56.414 56.287 -0.038 0.000 0.997 139 K CB 0.663 33.139 32.500 -0.040 0.000 0.807 139 K HN 0.306 nan 8.250 nan 0.000 0.497 140 A N 0.192 122.998 122.820 -0.024 0.000 2.282 140 A HA 0.571 4.890 4.320 -0.002 0.000 0.319 140 A C 0.737 178.297 177.584 -0.039 0.000 1.121 140 A CA 0.098 52.119 52.037 -0.026 0.000 0.836 140 A CB 0.422 19.407 19.000 -0.025 0.000 1.146 140 A HN 0.329 nan 8.150 nan 0.000 0.494 141 G N -0.549 108.224 108.800 -0.045 0.000 2.221 141 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.265 141 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.265 141 G C -0.044 174.806 174.900 -0.084 0.000 1.041 141 G CA 0.297 45.356 45.100 -0.069 0.000 0.807 141 G HN 1.351 nan 8.290 nan 0.000 0.502 142 V N 0.469 120.359 119.914 -0.040 0.000 2.350 142 V HA 0.506 4.625 4.120 -0.002 0.000 0.276 142 V C 0.489 176.583 176.094 0.001 0.000 1.028 142 V CA -0.722 61.575 62.300 -0.005 0.000 0.860 142 V CB 1.840 33.701 31.823 0.064 0.000 0.990 142 V HN 0.233 nan 8.190 nan 0.000 0.453 143 V N 4.569 124.480 119.914 -0.005 0.000 2.311 143 V HA 0.403 4.522 4.120 -0.002 0.000 0.275 143 V C 0.323 176.434 176.094 0.028 0.000 1.022 143 V CA -0.050 62.249 62.300 -0.001 0.000 0.830 143 V CB 1.480 33.287 31.823 -0.026 0.000 1.012 143 V HN 0.846 nan 8.190 nan 0.000 0.452 144 S N 2.965 118.685 115.700 0.034 0.000 2.549 144 S HA 0.332 4.801 4.470 -0.002 0.000 0.297 144 S C 1.103 175.727 174.600 0.040 0.000 1.115 144 S CA -0.053 58.175 58.200 0.047 0.000 1.059 144 S CB 1.878 65.108 63.200 0.049 0.000 1.046 144 S HN 0.797 nan 8.310 nan 0.000 0.506 145 T N 3.217 117.801 114.554 0.051 0.000 3.067 145 T HA 0.381 4.729 4.350 -0.002 0.000 0.261 145 T C 0.911 175.644 174.700 0.054 0.000 1.110 145 T CA 1.412 63.542 62.100 0.050 0.000 1.113 145 T CB -1.083 67.821 68.868 0.060 0.000 0.917 145 T HN 1.440 nan 8.240 nan 0.000 0.499 146 G N 0.748 109.584 108.800 0.061 0.000 2.698 146 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.225 146 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.225 146 G C -0.896 174.060 174.900 0.093 0.000 1.345 146 G CA -0.395 44.743 45.100 0.062 0.000 0.871 146 G HN 0.525 nan 8.290 nan 0.000 0.540 147 L N 0.314 121.595 121.223 0.097 0.000 2.319 147 L HA 0.720 5.059 4.340 -0.002 0.000 0.280 147 L C 0.392 177.362 176.870 0.166 0.000 1.099 147 L CA -0.267 54.663 54.840 0.149 0.000 0.828 147 L CB 0.569 42.689 42.059 0.101 0.000 1.150 147 L HN 0.461 nan 8.230 nan 0.000 0.442 148 I N 5.016 125.699 120.570 0.189 0.000 2.382 148 I HA 0.282 4.451 4.170 -0.002 0.000 0.286 148 I C -0.258 175.904 176.117 0.074 0.000 1.002 148 I CA -0.515 60.851 61.300 0.111 0.000 1.135 148 I CB 1.520 39.557 38.000 0.062 0.000 1.288 148 I HN 0.603 nan 8.210 nan 0.000 0.448 149 Q N 5.468 125.251 119.800 -0.028 0.000 2.294 149 Q HA 0.210 4.549 4.340 -0.002 0.000 0.257 149 Q C 0.422 176.233 176.000 -0.315 0.000 0.955 149 Q CA -0.342 55.226 55.803 -0.392 0.000 0.936 149 Q CB 0.866 29.412 28.738 -0.319 0.000 1.188 149 Q HN 0.530 nan 8.270 nan 0.000 0.420 150 N N 2.967 121.441 118.700 -0.375 0.000 2.467 150 N HA 0.032 4.771 4.740 -0.002 0.000 0.184 150 N C 0.816 176.211 175.510 -0.191 0.000 1.106 150 N CA 0.917 53.835 53.050 -0.220 0.000 0.892 150 N CB 0.561 38.944 38.487 -0.174 0.000 0.969 150 N HN 0.907 nan 8.380 nan 0.000 0.454 151 G N 1.667 110.310 108.800 -0.263 0.000 2.176 151 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.253 151 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.253 151 G C 0.011 174.826 174.900 -0.141 0.000 0.979 151 G CA 0.550 45.529 45.100 -0.200 0.000 0.641 151 G HN 0.536 nan 8.290 nan 0.000 0.530 152 D N -1.804 118.529 120.400 -0.111 0.000 2.696 152 D HA 0.311 4.949 4.640 -0.002 0.000 0.269 152 D C 0.580 176.983 176.300 0.172 0.000 1.319 152 D CA -1.077 52.950 54.000 0.046 0.000 0.826 152 D CB -0.873 39.942 40.800 0.024 0.000 1.086 152 D HN 0.642 nan 8.370 nan 0.000 0.481 153 W N -0.306 120.898 121.300 -0.159 0.000 4.706 153 W HA -0.194 4.465 4.660 -0.002 0.000 0.366 153 W C -0.352 176.124 176.519 -0.072 0.000 1.382 153 W CA 0.394 57.641 57.345 -0.164 0.000 0.832 153 W CB -2.463 26.839 29.460 -0.263 0.000 2.504 153 W HN 0.064 nan 8.180 nan 0.000 1.403 154 T N -0.023 114.501 114.554 -0.050 0.000 2.923 154 T HA 0.688 5.037 4.350 -0.002 0.000 0.311 154 T C -0.717 173.735 174.700 -0.414 0.000 1.183 154 T CA -0.530 61.538 62.100 -0.053 0.000 1.020 154 T CB 1.487 70.337 68.868 -0.031 0.000 1.165 154 T HN -0.150 nan 8.240 nan 0.000 0.482 155 F N 1.690 121.378 119.950 -0.437 0.000 2.618 155 F HA 0.733 5.258 4.527 -0.002 0.000 0.332 155 F C 0.298 175.606 175.800 -0.820 0.000 1.061 155 F CA -0.697 56.889 58.000 -0.689 0.000 0.974 155 F CB 1.954 40.339 39.000 -1.026 0.000 1.310 155 F HN 0.529 nan 8.300 nan 0.000 0.491 156 Q N -0.469 119.202 119.800 -0.215 0.000 2.534 156 Q HA 0.736 5.074 4.340 -0.002 0.000 0.290 156 Q C -1.721 174.420 176.000 0.237 0.000 0.991 156 Q CA -0.979 54.860 55.803 0.059 0.000 0.783 156 Q CB 2.638 31.408 28.738 0.054 0.000 1.470 156 Q HN 0.642 nan 8.270 nan 0.000 0.406 157 T N 0.521 115.252 114.554 0.295 0.000 2.957 157 T HA 0.479 4.828 4.350 -0.002 0.000 0.336 157 T C -2.000 172.792 174.700 0.152 0.000 1.462 157 T CA -0.587 61.642 62.100 0.216 0.000 1.073 157 T CB 1.224 70.240 68.868 0.246 0.000 1.319 157 T HN 0.557 nan 8.240 nan 0.000 0.485 158 L N 4.052 125.341 121.223 0.110 0.000 2.349 158 L HA 0.723 5.062 4.340 -0.002 0.000 0.278 158 L C -0.773 176.144 176.870 0.079 0.000 0.996 158 L CA -1.109 53.783 54.840 0.087 0.000 0.825 158 L CB 2.020 44.127 42.059 0.080 0.000 1.243 158 L HN 0.391 nan 8.230 nan 0.000 0.412 159 V N 4.510 124.480 119.914 0.094 0.000 2.350 159 V HA 0.459 4.578 4.120 -0.002 0.000 0.285 159 V C 0.134 176.402 176.094 0.291 0.000 1.014 159 V CA -0.320 62.072 62.300 0.154 0.000 0.831 159 V CB 1.605 33.502 31.823 0.124 0.000 1.000 159 V HN 0.728 nan 8.190 nan 0.000 0.433 160 M N 5.494 125.190 119.600 0.160 0.000 2.404 160 M HA 0.620 5.099 4.480 -0.002 0.000 0.338 160 M C -0.986 175.231 176.300 -0.139 0.000 1.150 160 M CA -0.764 54.550 55.300 0.024 0.000 1.016 160 M CB 2.116 34.673 32.600 -0.072 0.000 1.672 160 M HN 0.456 nan 8.290 nan 0.000 0.448 161 L N 2.284 123.201 121.223 -0.510 0.000 2.322 161 L HA 0.425 4.763 4.340 -0.002 0.000 0.281 161 L C -0.709 175.866 176.870 -0.491 0.000 1.014 161 L CA -0.054 54.382 54.840 -0.673 0.000 0.815 161 L CB 1.554 42.770 42.059 -1.405 0.000 1.247 161 L HN 0.618 nan 8.230 nan 0.000 0.421 162 E N 3.469 123.483 120.200 -0.311 0.000 2.223 162 E HA 0.444 4.793 4.350 -0.002 0.000 0.282 162 E C -0.503 175.963 176.600 -0.223 0.000 1.046 162 E CA -0.120 56.145 56.400 -0.224 0.000 0.857 162 E CB 0.715 30.329 29.700 -0.143 0.000 1.055 162 E HN 0.735 nan 8.360 nan 0.000 0.409 163 T N -1.697 112.725 114.554 -0.219 0.000 2.812 163 T HA 0.508 4.857 4.350 -0.002 0.000 0.294 163 T C -0.618 174.047 174.700 -0.059 0.000 1.159 163 T CA -0.829 61.168 62.100 -0.171 0.000 1.008 163 T CB 1.391 70.028 68.868 -0.385 0.000 1.289 163 T HN 0.099 nan 8.240 nan 0.000 0.514 164 V N 2.016 121.937 119.914 0.011 0.000 2.383 164 V HA 0.388 4.506 4.120 -0.002 0.000 0.264 164 V C -2.666 173.489 176.094 0.103 0.000 1.001 164 V CA -1.600 60.728 62.300 0.047 0.000 0.828 164 V CB 0.449 32.297 31.823 0.042 0.000 1.069 164 V HN 0.777 nan 8.190 nan 0.000 0.451 165 P HA 0.261 nan 4.420 nan 0.000 0.265 165 P C -0.289 177.119 177.300 0.180 0.000 1.193 165 P CA 0.231 63.492 63.100 0.268 0.000 0.765 165 P CB 0.523 32.434 31.700 0.352 0.000 0.823 166 R N 1.454 122.059 120.500 0.175 0.000 2.574 166 R HA 0.390 4.729 4.340 -0.002 0.000 0.288 166 R C -0.313 176.022 176.300 0.058 0.000 1.004 166 R CA -0.794 55.357 56.100 0.085 0.000 0.895 166 R CB 1.721 32.054 30.300 0.055 0.000 1.191 166 R HN 0.371 nan 8.270 nan 0.000 0.444 167 S N 0.846 116.562 115.700 0.026 0.000 2.642 167 S HA 0.149 4.618 4.470 -0.002 0.000 0.308 167 S C 1.285 175.874 174.600 -0.018 0.000 1.255 167 S CA 1.901 60.097 58.200 -0.007 0.000 1.057 167 S CB 0.182 63.376 63.200 -0.010 0.000 0.785 167 S HN 0.881 nan 8.310 nan 0.000 0.500 168 G N 3.650 112.425 108.800 -0.042 0.000 2.232 168 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.226 168 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.226 168 G C -0.166 174.699 174.900 -0.058 0.000 0.996 168 G CA 0.115 45.188 45.100 -0.046 0.000 0.626 168 G HN 0.703 nan 8.290 nan 0.000 0.509 169 E N 0.265 120.433 120.200 -0.053 0.000 2.338 169 E HA 0.479 4.828 4.350 -0.002 0.000 0.272 169 E C -0.360 176.172 176.600 -0.115 0.000 1.029 169 E CA -0.223 56.111 56.400 -0.109 0.000 0.872 169 E CB 2.081 31.727 29.700 -0.092 0.000 1.015 169 E HN 0.142 nan 8.360 nan 0.000 0.417 170 V N 4.135 123.948 119.914 -0.168 0.000 2.444 170 V HA 0.237 4.356 4.120 -0.002 0.000 0.294 170 V C -1.118 174.946 176.094 -0.049 0.000 1.022 170 V CA -0.776 61.500 62.300 -0.041 0.000 0.850 170 V CB 0.470 32.285 31.823 -0.014 0.000 0.992 170 V HN 0.556 nan 8.190 nan 0.000 0.426 171 Y N 2.024 122.509 120.300 0.308 0.000 2.341 171 Y HA 0.642 5.190 4.550 -0.003 0.000 0.337 171 Y C 0.720 176.917 175.900 0.495 0.000 1.014 171 Y CA -0.409 57.952 58.100 0.435 0.000 1.111 171 Y CB 2.222 40.975 38.460 0.488 0.000 1.194 171 Y HN 0.546 nan 8.280 nan 0.000 0.462 172 T N 2.573 117.500 114.554 0.623 0.000 2.848 172 T HA 0.267 4.616 4.350 -0.002 0.000 0.285 172 T C -1.196 173.617 174.700 0.188 0.000 0.995 172 T CA -0.566 61.752 62.100 0.363 0.000 0.970 172 T CB 1.026 70.001 68.868 0.179 0.000 0.976 172 T HN 0.739 nan 8.240 nan 0.000 0.441 173 c N 4.256 122.733 118.600 -0.205 0.000 2.295 173 c HA 0.608 5.176 4.570 -0.002 0.000 0.331 173 c C 0.110 174.041 174.090 -0.265 0.000 1.280 173 c CA -0.373 55.579 56.329 -0.629 0.000 1.746 173 c CB -0.343 41.647 42.510 -0.867 0.000 2.328 173 c HN 0.962 nan 8.230 nan 0.000 0.521 174 Q N 4.647 124.349 119.800 -0.164 0.000 2.322 174 Q HA 0.702 5.041 4.340 -0.002 0.000 0.265 174 Q C -1.656 174.276 176.000 -0.114 0.000 0.985 174 Q CA -0.444 55.298 55.803 -0.102 0.000 0.849 174 Q CB 1.583 30.298 28.738 -0.038 0.000 1.274 174 Q HN 0.677 nan 8.270 nan 0.000 0.449 175 V N 4.041 123.883 119.914 -0.119 0.000 2.487 175 V HA 0.383 4.502 4.120 -0.002 0.000 0.298 175 V C -0.862 175.178 176.094 -0.091 0.000 1.028 175 V CA -0.688 61.535 62.300 -0.129 0.000 0.860 175 V CB 1.837 33.558 31.823 -0.171 0.000 0.991 175 V HN 0.849 nan 8.190 nan 0.000 0.427 176 E N 3.967 124.121 120.200 -0.077 0.000 2.171 176 E HA 0.581 4.929 4.350 -0.002 0.000 0.271 176 E C -1.054 175.537 176.600 -0.014 0.000 0.916 176 E CA -0.579 55.796 56.400 -0.042 0.000 0.774 176 E CB 2.129 31.807 29.700 -0.037 0.000 1.128 176 E HN 0.726 nan 8.360 nan 0.000 0.403 177 H N 2.643 121.641 119.070 -0.120 0.000 3.046 177 H HA 0.170 4.724 4.556 -0.002 0.000 0.361 177 H C -2.328 172.963 175.328 -0.061 0.000 1.235 177 H CA -2.000 53.974 56.048 -0.124 0.000 1.146 177 H CB 2.413 32.074 29.762 -0.168 0.000 1.859 177 H HN 0.224 nan 8.280 nan 0.000 0.548 178 P HA -0.117 nan 4.420 nan 0.000 0.226 178 P C 1.037 178.279 177.300 -0.097 0.000 1.146 178 P CA 1.384 64.318 63.100 -0.276 0.000 0.773 178 P CB 0.188 31.684 31.700 -0.339 0.000 0.772 179 S N -2.057 113.677 115.700 0.056 0.000 2.558 179 S HA 0.123 4.591 4.470 -0.002 0.000 0.217 179 S C 0.660 175.326 174.600 0.109 0.000 0.975 179 S CA -0.091 58.210 58.200 0.169 0.000 0.912 179 S CB -0.837 62.570 63.200 0.344 0.000 0.776 179 S HN 0.043 nan 8.310 nan 0.000 0.526 180 V N -2.220 117.740 119.914 0.077 0.000 2.760 180 V HA 0.565 4.683 4.120 -0.002 0.000 0.309 180 V C 0.719 176.822 176.094 0.014 0.000 1.077 180 V CA -0.668 61.657 62.300 0.042 0.000 0.910 180 V CB 1.152 32.997 31.823 0.038 0.000 1.008 180 V HN 0.063 nan 8.190 nan 0.000 0.424 181 T N 2.208 116.766 114.554 0.006 0.000 2.770 181 T HA 0.007 4.356 4.350 -0.002 0.000 0.263 181 T C 0.956 175.650 174.700 -0.011 0.000 1.039 181 T CA 1.817 63.915 62.100 -0.004 0.000 1.142 181 T CB -0.150 68.716 68.868 -0.003 0.000 0.868 181 T HN 1.112 nan 8.240 nan 0.000 0.435 182 S N 2.325 118.018 115.700 -0.012 0.000 2.565 182 S HA 0.531 4.999 4.470 -0.002 0.000 0.290 182 S C -2.871 171.713 174.600 -0.026 0.000 1.150 182 S CA -1.683 56.504 58.200 -0.022 0.000 1.058 182 S CB 1.425 64.611 63.200 -0.024 0.000 1.032 182 S HN 0.082 nan 8.310 nan 0.000 0.510 183 P HA 0.206 nan 4.420 nan 0.000 0.269 183 P C -0.730 176.536 177.300 -0.056 0.000 1.209 183 P CA -0.414 62.657 63.100 -0.049 0.000 0.776 183 P CB 0.460 32.122 31.700 -0.063 0.000 0.876 184 L N 2.172 123.360 121.223 -0.059 0.000 2.375 184 L HA 0.465 4.803 4.340 -0.002 0.000 0.271 184 L C 1.037 177.860 176.870 -0.078 0.000 1.107 184 L CA -0.068 54.737 54.840 -0.058 0.000 0.806 184 L CB 1.057 43.082 42.059 -0.055 0.000 1.146 184 L HN 0.532 nan 8.230 nan 0.000 0.447 185 T N -0.424 114.091 114.554 -0.066 0.000 2.933 185 T HA 0.696 5.045 4.350 -0.002 0.000 0.305 185 T C -0.837 173.843 174.700 -0.033 0.000 1.092 185 T CA -0.719 61.338 62.100 -0.072 0.000 1.008 185 T CB 1.878 70.694 68.868 -0.087 0.000 1.102 185 T HN 0.182 nan 8.240 nan 0.000 0.469 186 V N 2.384 122.284 119.914 -0.022 0.000 2.577 186 V HA 0.503 4.622 4.120 -0.002 0.000 0.303 186 V C -0.368 175.789 176.094 0.106 0.000 1.042 186 V CA -0.801 61.523 62.300 0.040 0.000 0.872 186 V CB 1.819 33.668 31.823 0.043 0.000 0.998 186 V HN 0.997 nan 8.190 nan 0.000 0.423 187 E N 2.767 123.055 120.200 0.147 0.000 2.222 187 E HA 0.463 4.812 4.350 -0.002 0.000 0.272 187 E C -1.558 175.240 176.600 0.330 0.000 0.982 187 E CA -0.648 55.886 56.400 0.224 0.000 0.842 187 E CB 2.665 32.447 29.700 0.137 0.000 1.144 187 E HN 0.630 nan 8.360 nan 0.000 0.397 188 W N 2.555 123.988 121.300 0.221 0.000 2.900 188 W HA 0.338 4.996 4.660 -0.003 0.000 0.336 188 W C -1.105 175.552 176.519 0.229 0.000 1.064 188 W CA -0.504 56.969 57.345 0.214 0.000 1.237 188 W CB 1.086 30.692 29.460 0.245 0.000 1.391 188 W HN 0.360 nan 8.180 nan 0.000 0.468 189 R N 4.278 124.439 120.500 -0.565 0.000 2.589 189 R HA 0.753 5.092 4.340 -0.002 0.000 0.293 189 R C 0.391 176.097 176.300 -0.990 0.000 0.963 189 R CA -0.828 54.968 56.100 -0.506 0.000 0.905 189 R CB 1.750 31.891 30.300 -0.265 0.000 1.144 189 R HN 0.576 nan 8.270 nan 0.000 0.459 190 A N 0.000 122.471 122.820 -0.581 0.000 2.254 190 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 190 A CA 0.000 51.775 52.037 -0.437 0.000 0.836 190 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486