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 1yf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFIHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2 L N 0.754 122.028 121.223 0.085 0.000 2.627 2 L HA 0.380 4.720 4.340 0.000 0.000 0.233 2 L C 0.691 177.615 176.870 0.089 0.000 1.144 2 L CA -0.095 54.786 54.840 0.068 0.000 0.892 2 L CB -0.403 41.703 42.059 0.079 0.000 1.039 2 L HN 0.613 nan 8.230 nan 0.000 0.442 3 I N 1.325 121.952 120.570 0.094 0.000 2.845 3 I HA -0.182 3.988 4.170 0.000 0.000 0.296 3 I C 1.454 177.612 176.117 0.069 0.000 1.216 3 I CA 0.688 62.044 61.300 0.093 0.000 1.438 3 I CB -0.278 37.765 38.000 0.072 0.000 1.342 3 I HN 0.376 nan 8.210 nan 0.000 0.577 4 N N 2.852 121.598 118.700 0.078 0.000 2.741 4 N HA -0.205 4.535 4.740 0.000 0.000 0.251 4 N C -0.432 175.096 175.510 0.030 0.000 1.112 4 N CA 0.859 53.942 53.050 0.056 0.000 0.750 4 N CB -0.649 37.865 38.487 0.045 0.000 1.119 4 N HN 0.896 nan 8.380 nan 0.000 0.561 5 T N -2.151 112.416 114.554 0.021 0.000 2.950 5 T HA 0.480 4.830 4.350 0.000 0.000 0.288 5 T C -0.078 174.602 174.700 -0.033 0.000 1.035 5 T CA -0.870 61.220 62.100 -0.017 0.000 1.028 5 T CB 2.663 71.506 68.868 -0.043 0.000 1.109 5 T HN 0.280 nan 8.240 nan 0.000 0.514 6 K N 1.536 121.902 120.400 -0.056 0.000 2.205 6 K HA 0.453 4.773 4.320 0.000 0.000 0.279 6 K C 0.590 177.114 176.600 -0.127 0.000 1.027 6 K CA -1.051 55.198 56.287 -0.064 0.000 0.932 6 K CB 0.394 32.863 32.500 -0.051 0.000 1.032 6 K HN 0.726 nan 8.250 nan 0.000 0.466 7 I N 0.372 120.860 120.570 -0.136 0.000 2.892 7 I HA 0.085 4.255 4.170 0.000 0.000 0.287 7 I C -0.362 175.642 176.117 -0.188 0.000 1.205 7 I CA -0.313 60.821 61.300 -0.277 0.000 1.409 7 I CB 0.493 38.356 38.000 -0.228 0.000 1.367 7 I HN 0.466 nan 8.210 nan 0.000 0.597 8 K N 4.475 124.723 120.400 -0.254 0.000 2.126 8 K HA 0.431 4.751 4.320 0.000 0.000 0.257 8 K C -2.306 174.300 176.600 0.010 0.000 1.007 8 K CA -1.403 54.807 56.287 -0.128 0.000 0.928 8 K CB 0.248 32.649 32.500 -0.166 0.000 1.013 8 K HN 0.446 nan 8.250 nan 0.000 0.473 9 P HA 0.026 nan 4.420 nan 0.000 0.269 9 P C -1.143 176.234 177.300 0.129 0.000 1.209 9 P CA 0.106 63.213 63.100 0.012 0.000 0.776 9 P CB 0.305 31.981 31.700 -0.040 0.000 0.876 10 F N -0.927 119.002 119.950 -0.035 0.000 2.713 10 F HA 0.728 5.255 4.527 0.000 0.000 0.311 10 F C -1.316 174.480 175.800 -0.006 0.000 1.141 10 F CA -1.247 56.743 58.000 -0.016 0.000 0.939 10 F CB 1.905 40.907 39.000 0.004 0.000 1.325 10 F HN 0.084 nan 8.300 nan 0.000 0.453 11 K N 2.366 122.876 120.400 0.184 0.000 2.687 11 K HA 0.547 4.867 4.320 0.000 0.000 0.249 11 K C -2.139 174.556 176.600 0.157 0.000 0.994 11 K CA -0.438 55.888 56.287 0.065 0.000 0.913 11 K CB 1.098 33.592 32.500 -0.010 0.000 1.202 11 K HN 0.879 nan 8.250 nan 0.000 0.460 12 N N 1.382 120.199 118.700 0.195 0.000 2.405 12 N HA 0.347 5.087 4.740 0.000 0.000 0.285 12 N C -1.498 174.028 175.510 0.028 0.000 1.262 12 N CA -0.854 52.275 53.050 0.132 0.000 0.773 12 N CB 1.615 40.217 38.487 0.192 0.000 1.490 12 N HN 0.356 nan 8.380 nan 0.000 0.486 13 Q N 0.511 120.258 119.800 -0.088 0.000 2.214 13 Q HA 0.824 5.164 4.340 0.000 0.000 0.251 13 Q C -0.850 175.052 176.000 -0.163 0.000 0.936 13 Q CA -0.639 54.978 55.803 -0.311 0.000 0.894 13 Q CB 1.895 30.088 28.738 -0.909 0.000 1.252 13 Q HN 0.708 nan 8.270 nan 0.000 0.448 14 A N 1.149 123.915 122.820 -0.090 0.000 2.593 14 A HA 0.725 5.045 4.320 0.000 0.000 0.290 14 A C -1.887 175.901 177.584 0.341 0.000 1.126 14 A CA -0.627 51.513 52.037 0.172 0.000 0.695 14 A CB 1.341 20.459 19.000 0.196 0.000 1.290 14 A HN 0.530 nan 8.150 nan 0.000 0.414 15 F N 1.132 121.247 119.950 0.275 0.000 2.426 15 F HA 0.670 5.197 4.527 0.000 0.000 0.348 15 F C -0.143 175.697 175.800 0.068 0.000 1.124 15 F CA -0.505 57.670 58.000 0.292 0.000 1.008 15 F CB 1.338 40.545 39.000 0.346 0.000 1.139 15 F HN 0.341 nan 8.300 nan 0.000 0.452 16 K N 5.989 126.058 120.400 -0.551 0.000 2.621 16 K HA 0.245 4.565 4.320 0.000 0.000 0.233 16 K C -0.776 175.397 176.600 -0.712 0.000 0.972 16 K CA -0.446 55.525 56.287 -0.527 0.000 0.988 16 K CB 0.610 32.988 32.500 -0.202 0.000 1.187 16 K HN 0.945 nan 8.250 nan 0.000 0.471 17 N N 1.980 120.138 118.700 -0.904 0.000 2.681 17 N HA -0.246 4.494 4.740 0.000 0.000 0.259 17 N C 0.485 175.667 175.510 -0.548 0.000 1.066 17 N CA 0.604 53.287 53.050 -0.611 0.000 0.717 17 N CB -0.651 37.654 38.487 -0.302 0.000 0.885 17 N HN 1.025 nan 8.380 nan 0.000 0.547 18 G N -1.029 107.326 108.800 -0.741 0.000 2.175 18 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 18 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 18 G C -0.086 174.700 174.900 -0.190 0.000 0.979 18 G CA 0.984 45.993 45.100 -0.151 0.000 0.663 18 G HN 0.543 nan 8.290 nan 0.000 0.533 19 E N -1.084 118.869 120.200 -0.413 0.000 2.320 19 E HA 0.707 5.057 4.350 0.000 0.000 0.264 19 E C -1.028 175.546 176.600 -0.044 0.000 0.923 19 E CA -0.878 55.396 56.400 -0.209 0.000 0.796 19 E CB 1.195 30.810 29.700 -0.140 0.000 1.262 19 E HN -0.011 nan 8.360 nan 0.000 0.428 20 F N 1.814 121.795 119.950 0.051 0.000 2.402 20 F HA 0.447 4.974 4.527 0.000 0.000 0.355 20 F C 0.534 176.318 175.800 -0.027 0.000 1.123 20 F CA -1.135 56.892 58.000 0.045 0.000 1.021 20 F CB 0.552 39.579 39.000 0.045 0.000 1.160 20 F HN 0.289 nan 8.300 nan 0.000 0.451 21 I N -0.788 119.874 120.570 0.153 0.000 3.067 21 I HA 0.696 4.866 4.170 0.000 0.000 0.312 21 I C -0.867 175.255 176.117 0.007 0.000 1.073 21 I CA -1.060 60.278 61.300 0.063 0.000 1.016 21 I CB 2.403 40.437 38.000 0.056 0.000 1.227 21 I HN 0.482 nan 8.210 nan 0.000 0.456 22 E N 2.012 122.213 120.200 0.003 0.000 2.179 22 E HA 0.636 4.986 4.350 0.000 0.000 0.275 22 E C -1.742 174.867 176.600 0.016 0.000 0.945 22 E CA -0.759 55.632 56.400 -0.015 0.000 0.792 22 E CB 2.115 31.797 29.700 -0.030 0.000 1.125 22 E HN 0.557 nan 8.360 nan 0.000 0.397 23 V N 3.555 123.490 119.914 0.035 0.000 2.656 23 V HA 0.508 4.628 4.120 0.000 0.000 0.307 23 V C 0.025 176.052 176.094 -0.111 0.000 1.051 23 V CA -0.488 61.835 62.300 0.040 0.000 0.893 23 V CB 1.632 33.550 31.823 0.159 0.000 0.999 23 V HN 0.951 nan 8.190 nan 0.000 0.426 24 T N -0.544 113.790 114.554 -0.368 0.000 2.804 24 T HA 0.401 4.751 4.350 0.000 0.000 0.290 24 T C 0.804 174.874 174.700 -1.050 0.000 1.099 24 T CA -0.163 61.430 62.100 -0.845 0.000 1.011 24 T CB 1.907 70.517 68.868 -0.429 0.000 1.291 24 T HN 0.651 nan 8.240 nan 0.000 0.523 25 E N 0.717 120.273 120.200 -1.073 0.000 2.204 25 E HA -0.152 4.198 4.350 0.000 0.000 0.195 25 E C 1.274 177.763 176.600 -0.185 0.000 0.990 25 E CA 0.950 57.074 56.400 -0.461 0.000 0.821 25 E CB -0.303 29.270 29.700 -0.212 0.000 0.750 25 E HN 0.589 nan 8.360 nan 0.000 0.477 26 K N 1.038 121.318 120.400 -0.201 0.000 2.152 26 K HA -0.140 4.180 4.320 0.000 0.000 0.206 26 K C 1.515 178.088 176.600 -0.046 0.000 1.048 26 K CA 1.555 57.783 56.287 -0.097 0.000 0.933 26 K CB -0.320 32.124 32.500 -0.094 0.000 0.721 26 K HN 0.199 nan 8.250 nan 0.000 0.447 27 D N 0.102 120.470 120.400 -0.054 0.000 2.263 27 D HA -0.107 4.533 4.640 0.000 0.000 0.208 27 D C 1.732 178.099 176.300 0.112 0.000 0.971 27 D CA 1.563 55.585 54.000 0.036 0.000 0.867 27 D CB -0.081 40.752 40.800 0.056 0.000 0.929 27 D HN 0.402 nan 8.370 nan 0.000 0.492 28 T N -2.542 112.078 114.554 0.110 0.000 3.044 28 T HA 0.073 4.423 4.350 0.000 0.000 0.250 28 T C 0.635 175.396 174.700 0.101 0.000 1.081 28 T CA -0.320 61.888 62.100 0.179 0.000 1.040 28 T CB -0.079 68.965 68.868 0.295 0.000 0.962 28 T HN 0.007 nan 8.240 nan 0.000 0.506 29 E N 1.401 121.631 120.200 0.049 0.000 2.415 29 E HA 0.397 4.747 4.350 0.000 0.000 0.263 29 E C 1.187 177.789 176.600 0.002 0.000 0.995 29 E CA 0.430 56.836 56.400 0.010 0.000 0.915 29 E CB 0.170 29.866 29.700 -0.007 0.000 0.951 29 E HN 0.480 nan 8.360 nan 0.000 0.449 30 G N 2.851 111.632 108.800 -0.030 0.000 2.184 30 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 30 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 30 G C 0.190 175.075 174.900 -0.025 0.000 0.975 30 G CA 0.051 45.132 45.100 -0.032 0.000 0.642 30 G HN 0.391 nan 8.290 nan 0.000 0.536 31 R N -1.548 118.939 120.500 -0.022 0.000 2.919 31 R HA 0.601 4.941 4.340 0.000 0.000 0.260 31 R C -0.999 175.276 176.300 -0.042 0.000 1.067 31 R CA -1.029 55.090 56.100 0.033 0.000 1.003 31 R CB 0.712 31.079 30.300 0.111 0.000 1.192 31 R HN 0.135 nan 8.270 nan 0.000 0.488 32 W N 0.424 121.782 121.300 0.096 0.000 2.361 32 W HA 0.366 5.026 4.660 0.000 0.000 0.309 32 W C -0.074 176.523 176.519 0.130 0.000 1.122 32 W CA 0.138 57.550 57.345 0.111 0.000 1.208 32 W CB 1.519 31.024 29.460 0.075 0.000 1.246 32 W HN 0.284 nan 8.180 nan 0.000 0.490 33 S N 1.742 117.667 115.700 0.375 0.000 2.536 33 S HA 0.696 5.166 4.470 0.000 0.000 0.298 33 S C -1.105 173.692 174.600 0.329 0.000 1.083 33 S CA -0.872 57.521 58.200 0.322 0.000 0.995 33 S CB 1.892 65.333 63.200 0.401 0.000 1.058 33 S HN 0.136 nan 8.310 nan 0.000 0.488 34 V N 2.982 122.990 119.914 0.157 0.000 2.409 34 V HA 0.439 4.559 4.120 0.000 0.000 0.290 34 V C -1.451 174.694 176.094 0.085 0.000 1.017 34 V CA -0.506 61.906 62.300 0.187 0.000 0.841 34 V CB 0.632 32.509 31.823 0.090 0.000 1.003 34 V HN 0.813 nan 8.190 nan 0.000 0.426 35 F N 5.103 125.173 119.950 0.200 0.000 2.371 35 F HA 0.478 5.005 4.527 0.000 0.000 0.363 35 F C -0.166 175.705 175.800 0.119 0.000 1.122 35 F CA -0.494 57.519 58.000 0.021 0.000 1.129 35 F CB 1.075 39.895 39.000 -0.300 0.000 1.173 35 F HN 0.431 nan 8.300 nan 0.000 0.489 36 F N 5.422 125.370 119.950 -0.003 0.000 2.308 36 F HA 0.498 5.025 4.527 0.000 0.000 0.370 36 F C -1.073 174.785 175.800 0.096 0.000 1.100 36 F CA -1.053 56.995 58.000 0.080 0.000 1.108 36 F CB 0.096 39.084 39.000 -0.020 0.000 1.293 36 F HN 0.169 nan 8.300 nan 0.000 0.478 37 F N 5.988 125.918 119.950 -0.034 0.000 2.394 37 F HA 0.436 4.964 4.527 0.000 0.000 0.340 37 F C -0.384 175.434 175.800 0.031 0.000 1.105 37 F CA -0.579 57.439 58.000 0.030 0.000 1.124 37 F CB 0.770 39.766 39.000 -0.007 0.000 1.145 37 F HN 0.428 nan 8.300 nan 0.000 0.505 38 Y N 1.077 121.485 120.300 0.180 0.000 2.588 38 Y HA 0.577 5.127 4.550 0.000 0.000 0.343 38 Y C -2.707 173.282 175.900 0.148 0.000 1.065 38 Y CA -2.767 55.417 58.100 0.141 0.000 1.038 38 Y CB 0.898 39.492 38.460 0.224 0.000 1.297 38 Y HN 0.222 nan 8.280 nan 0.000 0.467 39 P HA 0.048 nan 4.420 nan 0.000 0.212 39 P C -0.505 176.770 177.300 -0.041 0.000 1.180 39 P CA 2.459 65.580 63.100 0.035 0.000 0.906 39 P CB 0.170 31.918 31.700 0.081 0.000 0.782 40 A N -1.738 121.116 122.820 0.056 0.000 2.594 40 A HA 0.457 4.777 4.320 0.000 0.000 0.296 40 A C -1.377 176.163 177.584 -0.074 0.000 1.061 40 A CA -0.634 51.385 52.037 -0.030 0.000 0.689 40 A CB 0.575 19.538 19.000 -0.061 0.000 1.280 40 A HN -0.150 nan 8.150 nan 0.000 0.406 41 D N -0.205 120.006 120.400 -0.314 0.000 2.398 41 D HA 0.525 5.165 4.640 0.000 0.000 0.247 41 D C 0.472 176.292 176.300 -0.800 0.000 1.227 41 D CA 0.066 53.325 54.000 -1.234 0.000 0.980 41 D CB -0.124 40.059 40.800 -1.027 0.000 1.106 41 D HN 0.524 nan 8.370 nan 0.000 0.493 42 F N -1.895 117.309 119.950 -1.244 0.000 3.105 42 F HA -0.279 4.248 4.527 0.000 0.000 0.280 42 F C 1.176 176.868 175.800 -0.181 0.000 0.894 42 F CA 0.816 58.596 58.000 -0.367 0.000 0.992 42 F CB -2.127 36.714 39.000 -0.266 0.000 1.047 42 F HN 0.248 nan 8.300 nan 0.000 0.607 43 T N -3.498 111.041 114.554 -0.026 0.000 2.862 43 T HA 0.466 4.816 4.350 0.000 0.000 0.276 43 T C 0.807 175.544 174.700 0.062 0.000 0.974 43 T CA -0.609 61.405 62.100 -0.142 0.000 0.966 43 T CB 0.829 69.642 68.868 -0.093 0.000 1.072 43 T HN -0.049 nan 8.240 nan 0.000 0.538 44 F N 0.528 120.554 119.950 0.127 0.000 2.780 44 F HA 0.198 4.725 4.527 0.000 0.000 0.299 44 F C 1.318 177.188 175.800 0.117 0.000 1.146 44 F CA -0.968 57.104 58.000 0.120 0.000 1.428 44 F CB -1.264 37.789 39.000 0.088 0.000 1.115 44 F HN 0.484 nan 8.300 nan 0.000 0.583 45 V N -2.012 118.060 119.914 0.263 0.000 2.686 45 V HA 0.171 4.291 4.120 0.000 0.000 0.295 45 V C 0.539 176.753 176.094 0.200 0.000 1.055 45 V CA -1.877 60.546 62.300 0.204 0.000 1.050 45 V CB 0.269 32.193 31.823 0.168 0.000 0.984 45 V HN 0.089 nan 8.190 nan 0.000 0.482 46 C N 7.460 126.850 119.300 0.150 0.000 2.590 46 C HA 0.233 4.693 4.460 0.000 0.000 0.411 46 C C -0.584 174.473 174.990 0.112 0.000 1.420 46 C CA -0.159 58.928 59.018 0.114 0.000 1.643 46 C CB -0.182 27.605 27.740 0.078 0.000 2.528 46 C HN 0.907 nan 8.230 nan 0.000 0.606 47 P HA 0.053 nan 4.420 nan 0.000 0.254 47 P C 0.955 178.243 177.300 -0.019 0.000 1.631 47 P CA 0.351 63.469 63.100 0.030 0.000 0.861 47 P CB -0.128 31.506 31.700 -0.111 0.000 1.663 48 T N 0.583 115.153 114.554 0.026 0.000 2.580 48 T HA -0.199 4.151 4.350 0.000 0.000 0.265 48 T C 1.605 176.314 174.700 0.015 0.000 1.063 48 T CA 1.589 63.700 62.100 0.019 0.000 1.170 48 T CB -0.453 68.442 68.868 0.044 0.000 0.863 48 T HN 0.362 nan 8.240 nan 0.000 0.418 49 E N 0.712 120.959 120.200 0.078 0.000 2.147 49 E HA -0.153 4.197 4.350 0.000 0.000 0.199 49 E C 2.221 178.771 176.600 -0.083 0.000 1.005 49 E CA 1.056 57.532 56.400 0.126 0.000 0.810 49 E CB -0.376 29.562 29.700 0.397 0.000 0.736 49 E HN 0.412 nan 8.360 nan 0.000 0.460 50 L N -0.193 120.973 121.223 -0.096 0.000 2.179 50 L HA -0.041 4.299 4.340 0.000 0.000 0.208 50 L C 2.494 179.257 176.870 -0.177 0.000 1.096 50 L CA 0.972 55.673 54.840 -0.231 0.000 0.779 50 L CB -0.297 41.621 42.059 -0.236 0.000 0.922 50 L HN 0.199 nan 8.230 nan 0.000 0.443 51 G N -0.868 107.849 108.800 -0.139 0.000 2.403 51 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 51 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 51 G C 1.231 176.102 174.900 -0.048 0.000 1.154 51 G CA 0.697 45.733 45.100 -0.108 0.000 0.784 51 G HN 0.290 nan 8.290 nan 0.000 0.538 52 D N 0.485 120.861 120.400 -0.040 0.000 2.097 52 D HA -0.109 4.531 4.640 0.000 0.000 0.195 52 D C 2.601 178.920 176.300 0.030 0.000 0.989 52 D CA 0.818 54.831 54.000 0.021 0.000 0.827 52 D CB -0.300 40.495 40.800 -0.007 0.000 0.966 52 D HN 0.135 nan 8.370 nan 0.000 0.456 53 V N 0.721 120.551 119.914 -0.141 0.000 2.515 53 V HA -0.158 3.962 4.120 0.000 0.000 0.250 53 V C 2.535 178.647 176.094 0.030 0.000 1.058 53 V CA 1.548 63.727 62.300 -0.201 0.000 1.064 53 V CB -0.722 30.744 31.823 -0.596 0.000 0.675 53 V HN 0.305 nan 8.190 nan 0.000 0.461 54 A N 0.030 122.906 122.820 0.094 0.000 1.873 54 A HA -0.218 4.102 4.320 0.000 0.000 0.215 54 A C 2.016 179.691 177.584 0.150 0.000 1.186 54 A CA 1.841 53.972 52.037 0.157 0.000 0.616 54 A CB -0.598 18.395 19.000 -0.012 0.000 0.823 54 A HN 0.518 nan 8.150 nan 0.000 0.442 55 D N -0.211 120.253 120.400 0.106 0.000 2.116 55 D HA -0.170 4.470 4.640 0.000 0.000 0.193 55 D C 1.340 177.672 176.300 0.054 0.000 0.998 55 D CA 1.754 55.789 54.000 0.059 0.000 0.836 55 D CB -0.639 40.176 40.800 0.026 0.000 0.951 55 D HN 0.661 nan 8.370 nan 0.000 0.449 56 H N -1.293 117.792 119.070 0.025 0.000 2.553 56 H HA 0.009 4.565 4.556 0.000 0.000 0.269 56 H C 1.165 176.525 175.328 0.053 0.000 1.011 56 H CA -0.011 56.047 56.048 0.016 0.000 1.150 56 H CB -0.319 29.437 29.762 -0.011 0.000 1.339 56 H HN 0.177 nan 8.280 nan 0.000 0.604 57 Y N 1.368 121.710 120.300 0.070 0.000 2.352 57 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 57 Y C 2.203 178.110 175.900 0.012 0.000 1.136 57 Y CA 1.342 59.466 58.100 0.039 0.000 1.227 57 Y CB 0.144 38.665 38.460 0.102 0.000 0.991 57 Y HN 0.166 nan 8.280 nan 0.000 0.545 58 E N 0.577 120.743 120.200 -0.056 0.000 2.031 58 E HA -0.216 4.134 4.350 0.000 0.000 0.193 58 E C 2.238 178.747 176.600 -0.152 0.000 0.994 58 E CA 1.883 58.198 56.400 -0.141 0.000 0.800 58 E CB -0.394 29.265 29.700 -0.069 0.000 0.752 58 E HN 0.593 nan 8.360 nan 0.000 0.447 59 E N -0.706 119.443 120.200 -0.085 0.000 2.038 59 E HA -0.205 4.145 4.350 0.000 0.000 0.195 59 E C 1.958 178.510 176.600 -0.079 0.000 1.000 59 E CA 1.182 57.544 56.400 -0.063 0.000 0.803 59 E CB -0.151 29.539 29.700 -0.016 0.000 0.750 59 E HN 0.180 nan 8.360 nan 0.000 0.448 60 L N 1.224 122.404 121.223 -0.072 0.000 2.013 60 L HA -0.253 4.087 4.340 0.000 0.000 0.212 60 L C 2.450 179.228 176.870 -0.153 0.000 1.073 60 L CA 1.722 56.511 54.840 -0.085 0.000 0.753 60 L CB -1.107 40.931 42.059 -0.035 0.000 0.890 60 L HN 0.263 nan 8.230 nan 0.000 0.432 61 Q N -0.479 119.141 119.800 -0.301 0.000 2.170 61 Q HA -0.198 4.142 4.340 0.000 0.000 0.203 61 Q C 2.166 178.069 176.000 -0.162 0.000 0.976 61 Q CA 1.106 56.727 55.803 -0.303 0.000 0.858 61 Q CB -0.134 28.307 28.738 -0.495 0.000 0.907 61 Q HN 0.539 nan 8.270 nan 0.000 0.433 62 K N 0.227 120.545 120.400 -0.137 0.000 2.283 62 K HA -0.015 4.305 4.320 0.000 0.000 0.202 62 K C 1.779 178.342 176.600 -0.062 0.000 1.048 62 K CA 0.509 56.745 56.287 -0.086 0.000 0.948 62 K CB 0.110 32.566 32.500 -0.074 0.000 0.742 62 K HN 0.175 nan 8.250 nan 0.000 0.458 63 L N -0.294 120.887 121.223 -0.069 0.000 2.592 63 L HA 0.130 4.470 4.340 0.000 0.000 0.227 63 L C 0.859 177.713 176.870 -0.027 0.000 1.127 63 L CA 0.106 54.908 54.840 -0.065 0.000 0.884 63 L CB 0.209 42.209 42.059 -0.099 0.000 1.065 63 L HN 0.335 nan 8.230 nan 0.000 0.457 64 G N 0.632 109.431 108.800 -0.003 0.000 2.160 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 64 G C -0.052 174.932 174.900 0.139 0.000 1.022 64 G CA 0.006 45.149 45.100 0.071 0.000 0.741 64 G HN 0.113 nan 8.290 nan 0.000 0.508 65 V N 1.156 121.112 119.914 0.070 0.000 2.370 65 V HA 0.456 4.576 4.120 0.000 0.000 0.283 65 V C -0.197 175.926 176.094 0.048 0.000 1.023 65 V CA -1.063 61.309 62.300 0.119 0.000 0.857 65 V CB 1.686 33.553 31.823 0.073 0.000 0.985 65 V HN 0.264 nan 8.190 nan 0.000 0.443 66 D N 3.210 123.643 120.400 0.056 0.000 2.225 66 D HA 0.543 5.183 4.640 0.000 0.000 0.249 66 D C -0.455 175.699 176.300 -0.244 0.000 1.052 66 D CA -0.100 53.849 54.000 -0.085 0.000 0.909 66 D CB 2.492 43.219 40.800 -0.121 0.000 1.186 66 D HN 0.255 nan 8.370 nan 0.000 0.431 67 V N 2.174 121.840 119.914 -0.414 0.000 2.604 67 V HA 0.379 4.499 4.120 0.000 0.000 0.305 67 V C -1.113 174.449 176.094 -0.887 0.000 1.043 67 V CA -0.724 61.227 62.300 -0.581 0.000 0.888 67 V CB 1.302 32.731 31.823 -0.656 0.000 0.995 67 V HN 0.415 nan 8.190 nan 0.000 0.429 68 Y N 1.866 121.931 120.300 -0.392 0.000 2.331 68 Y HA 0.506 5.056 4.550 0.000 0.000 0.326 68 Y C 0.453 176.227 175.900 -0.210 0.000 1.020 68 Y CA -0.668 57.253 58.100 -0.299 0.000 1.136 68 Y CB 2.151 40.305 38.460 -0.509 0.000 1.157 68 Y HN 0.662 nan 8.280 nan 0.000 0.444 69 S N 1.833 117.600 115.700 0.112 0.000 2.585 69 S HA 0.868 5.338 4.470 0.000 0.000 0.277 69 S C -0.700 173.992 174.600 0.154 0.000 1.241 69 S CA -0.612 57.732 58.200 0.241 0.000 1.041 69 S CB 1.661 65.108 63.200 0.412 0.000 0.987 69 S HN 0.347 nan 8.310 nan 0.000 0.512 70 V N 1.864 121.799 119.914 0.036 0.000 2.760 70 V HA 0.850 4.970 4.120 0.000 0.000 0.309 70 V C -0.223 175.725 176.094 -0.244 0.000 1.077 70 V CA -0.449 61.742 62.300 -0.182 0.000 0.910 70 V CB 1.635 33.027 31.823 -0.718 0.000 1.008 70 V HN 1.249 nan 8.190 nan 0.000 0.424 71 S N 0.978 116.578 115.700 -0.166 0.000 2.625 71 S HA 0.439 4.909 4.470 0.000 0.000 0.271 71 S C 0.498 175.079 174.600 -0.031 0.000 1.161 71 S CA 0.140 58.167 58.200 -0.288 0.000 0.820 71 S CB 1.895 64.664 63.200 -0.718 0.000 1.137 71 S HN 1.061 nan 8.310 nan 0.000 0.470 72 T N -1.316 113.211 114.554 -0.046 0.000 3.160 72 T HA 0.163 4.513 4.350 0.000 0.000 0.257 72 T C 0.140 174.822 174.700 -0.029 0.000 1.147 72 T CA 0.183 62.278 62.100 -0.008 0.000 1.064 72 T CB -0.702 68.160 68.868 -0.010 0.000 0.949 72 T HN 0.587 nan 8.240 nan 0.000 0.526 73 D N 3.073 123.438 120.400 -0.058 0.000 2.360 73 D HA 0.201 4.841 4.640 0.000 0.000 0.242 73 D C 0.872 177.061 176.300 -0.184 0.000 1.184 73 D CA 0.245 54.171 54.000 -0.123 0.000 0.930 73 D CB 1.237 41.943 40.800 -0.157 0.000 1.161 73 D HN 0.458 nan 8.370 nan 0.000 0.447 74 T N -1.978 112.467 114.554 -0.182 0.000 2.816 74 T HA 0.050 4.400 4.350 0.000 0.000 0.282 74 T C 1.628 176.123 174.700 -0.343 0.000 0.993 74 T CA -0.473 61.540 62.100 -0.145 0.000 0.994 74 T CB 0.689 69.538 68.868 -0.031 0.000 1.025 74 T HN 0.452 nan 8.240 nan 0.000 0.529 75 H N 0.175 119.064 119.070 -0.302 0.000 2.421 75 H HA -0.065 4.491 4.556 0.000 0.000 0.298 75 H C 1.677 176.867 175.328 -0.229 0.000 1.087 75 H CA 1.261 57.141 56.048 -0.279 0.000 1.330 75 H CB -0.933 28.557 29.762 -0.453 0.000 1.388 75 H HN 0.636 nan 8.280 nan 0.000 0.526 76 F N 1.472 121.045 119.950 -0.628 0.000 2.161 76 F HA -0.160 4.367 4.527 0.000 0.000 0.300 76 F C 2.570 178.340 175.800 -0.050 0.000 1.089 76 F CA 0.654 58.525 58.000 -0.216 0.000 1.282 76 F CB -0.210 38.629 39.000 -0.268 0.000 1.010 76 F HN 0.111 nan 8.300 nan 0.000 0.485 77 I N -0.546 120.056 120.570 0.053 0.000 2.315 77 I HA -0.235 3.935 4.170 0.000 0.000 0.248 77 I C 2.391 178.653 176.117 0.240 0.000 1.117 77 I CA 1.429 62.803 61.300 0.123 0.000 1.404 77 I CB -1.579 36.426 38.000 0.008 0.000 1.071 77 I HN 0.207 nan 8.210 nan 0.000 0.419 78 H N 1.246 120.443 119.070 0.211 0.000 2.321 78 H HA -0.158 4.398 4.556 0.000 0.000 0.300 78 H C 2.180 177.478 175.328 -0.051 0.000 1.087 78 H CA 1.570 57.761 56.048 0.238 0.000 1.319 78 H CB -0.356 29.594 29.762 0.313 0.000 1.379 78 H HN 0.331 nan 8.280 nan 0.000 0.501 79 K N 0.865 121.105 120.400 -0.267 0.000 2.152 79 K HA -0.104 4.216 4.320 0.000 0.000 0.206 79 K C 2.241 178.674 176.600 -0.278 0.000 1.048 79 K CA 1.183 56.866 56.287 -1.007 0.000 0.933 79 K CB 0.010 32.173 32.500 -0.562 0.000 0.721 79 K HN 0.202 nan 8.250 nan 0.000 0.447 80 A N 0.460 123.332 122.820 0.087 0.000 1.874 80 A HA -0.138 4.182 4.320 0.000 0.000 0.214 80 A C 1.870 179.696 177.584 0.402 0.000 1.189 80 A CA 1.038 53.246 52.037 0.284 0.000 0.615 80 A CB -1.082 18.159 19.000 0.401 0.000 0.830 80 A HN 0.655 nan 8.150 nan 0.000 0.443 81 W N 0.591 121.938 121.300 0.078 0.000 2.342 81 W HA -0.184 4.476 4.660 0.000 0.000 0.297 81 W C 2.130 178.551 176.519 -0.163 0.000 1.213 81 W CA 1.659 58.750 57.345 -0.423 0.000 1.251 81 W CB -0.701 28.469 29.460 -0.484 0.000 1.136 81 W HN 0.634 nan 8.180 nan 0.000 0.526 82 H N -0.926 118.145 119.070 0.002 0.000 2.545 82 H HA -0.046 4.510 4.556 0.000 0.000 0.282 82 H C 1.328 176.631 175.328 -0.041 0.000 1.020 82 H CA 1.589 57.595 56.048 -0.070 0.000 1.243 82 H CB 0.145 29.953 29.762 0.077 0.000 1.377 82 H HN 0.028 nan 8.280 nan 0.000 0.581 83 S N -0.873 114.850 115.700 0.038 0.000 2.511 83 S HA -0.027 4.443 4.470 0.000 0.000 0.214 83 S C 1.921 176.533 174.600 0.020 0.000 0.997 83 S CA 0.422 58.639 58.200 0.028 0.000 0.908 83 S CB 0.448 63.704 63.200 0.093 0.000 0.803 83 S HN 0.512 nan 8.310 nan 0.000 0.504 84 S N -0.047 115.680 115.700 0.044 0.000 2.512 84 S HA 0.277 4.747 4.470 0.000 0.000 0.216 84 S C 0.551 175.139 174.600 -0.019 0.000 1.006 84 S CA -0.396 57.854 58.200 0.083 0.000 0.915 84 S CB 0.298 63.670 63.200 0.287 0.000 0.824 84 S HN 0.146 nan 8.310 nan 0.000 0.497 85 S N 0.576 116.166 115.700 -0.183 0.000 2.472 85 S HA 0.430 4.900 4.470 0.000 0.000 0.303 85 S C 0.522 174.952 174.600 -0.282 0.000 1.099 85 S CA -0.569 57.471 58.200 -0.266 0.000 1.077 85 S CB 1.634 64.508 63.200 -0.544 0.000 1.031 85 S HN 0.374 nan 8.310 nan 0.000 0.487 86 E N 2.123 122.201 120.200 -0.202 0.000 2.072 86 E HA -0.082 4.268 4.350 0.000 0.000 0.190 86 E C 1.524 177.983 176.600 -0.235 0.000 0.982 86 E CA 1.442 57.729 56.400 -0.188 0.000 0.803 86 E CB -0.077 29.551 29.700 -0.121 0.000 0.755 86 E HN 0.729 nan 8.360 nan 0.000 0.453 87 T N 1.405 115.812 114.554 -0.244 0.000 2.595 87 T HA -0.177 4.173 4.350 0.000 0.000 0.264 87 T C 1.844 176.327 174.700 -0.361 0.000 1.058 87 T CA 1.178 63.121 62.100 -0.261 0.000 1.166 87 T CB -0.271 68.448 68.868 -0.249 0.000 0.863 87 T HN 0.018 nan 8.240 nan 0.000 0.415 88 I N 1.743 121.993 120.570 -0.534 0.000 2.530 88 I HA -0.100 4.070 4.170 0.000 0.000 0.257 88 I C 2.529 178.344 176.117 -0.504 0.000 1.179 88 I CA 0.508 61.441 61.300 -0.613 0.000 1.440 88 I CB -0.723 36.651 38.000 -1.044 0.000 1.087 88 I HN 0.205 nan 8.210 nan 0.000 0.440 89 A N -0.072 122.409 122.820 -0.564 0.000 2.067 89 A HA -0.171 4.149 4.320 0.000 0.000 0.219 89 A C 2.267 179.615 177.584 -0.393 0.000 1.158 89 A CA 1.187 52.788 52.037 -0.726 0.000 0.661 89 A CB -0.441 18.283 19.000 -0.461 0.000 0.801 89 A HN 0.382 nan 8.150 nan 0.000 0.452 90 K N -0.377 119.860 120.400 -0.271 0.000 2.288 90 K HA 0.085 4.405 4.320 0.000 0.000 0.201 90 K C 0.009 176.503 176.600 -0.176 0.000 1.048 90 K CA 0.248 56.431 56.287 -0.172 0.000 0.956 90 K CB -0.213 32.198 32.500 -0.149 0.000 0.746 90 K HN 0.483 nan 8.250 nan 0.000 0.461 91 I N 2.193 122.614 120.570 -0.248 0.000 2.668 91 I HA -0.124 4.046 4.170 0.000 0.000 0.285 91 I C 1.045 176.907 176.117 -0.426 0.000 1.168 91 I CA 0.802 61.790 61.300 -0.519 0.000 1.424 91 I CB 0.503 38.100 38.000 -0.672 0.000 1.377 91 I HN 0.099 nan 8.210 nan 0.000 0.560 92 K N 5.343 125.372 120.400 -0.619 0.000 2.440 92 K HA 0.115 4.435 4.320 0.000 0.000 0.207 92 K C -0.400 175.897 176.600 -0.505 0.000 1.112 92 K CA -0.195 55.854 56.287 -0.396 0.000 1.036 92 K CB 0.549 32.988 32.500 -0.101 0.000 0.935 92 K HN 0.540 nan 8.250 nan 0.000 0.564 93 Y N 0.226 120.107 120.300 -0.699 0.000 2.326 93 Y HA 0.598 5.148 4.550 0.000 0.000 0.324 93 Y C 0.272 175.952 175.900 -0.366 0.000 1.291 93 Y CA -2.026 55.665 58.100 -0.682 0.000 1.348 93 Y CB 0.251 38.124 38.460 -0.979 0.000 1.294 93 Y HN -0.161 nan 8.280 nan 0.000 0.525 94 A N 3.214 126.018 122.820 -0.026 0.000 2.488 94 A HA 0.356 4.676 4.320 0.000 0.000 0.249 94 A C -0.274 177.411 177.584 0.170 0.000 1.083 94 A CA -0.392 51.679 52.037 0.056 0.000 0.768 94 A CB -0.544 18.561 19.000 0.174 0.000 1.017 94 A HN 0.810 nan 8.150 nan 0.000 0.496 95 M N 4.012 123.701 119.600 0.147 0.000 2.055 95 M HA 0.310 4.790 4.480 0.000 0.000 0.346 95 M C -0.695 175.747 176.300 0.238 0.000 1.074 95 M CA 0.214 55.590 55.300 0.126 0.000 1.009 95 M CB 0.484 33.114 32.600 0.049 0.000 1.423 95 M HN 0.532 nan 8.290 nan 0.000 0.410 96 I N 1.980 122.682 120.570 0.219 0.000 2.474 96 I HA 0.307 4.477 4.170 0.000 0.000 0.287 96 I C 0.929 177.271 176.117 0.376 0.000 1.048 96 I CA -0.203 61.251 61.300 0.256 0.000 1.383 96 I CB 1.174 39.264 38.000 0.149 0.000 1.412 96 I HN 0.665 nan 8.210 nan 0.000 0.531 97 G N 3.090 112.087 108.800 0.329 0.000 2.343 97 G HA2 0.335 4.295 3.960 0.000 0.000 0.319 97 G HA3 0.335 4.295 3.960 0.000 0.000 0.319 97 G C -0.795 174.193 174.900 0.146 0.000 1.126 97 G CA -0.149 45.098 45.100 0.244 0.000 0.889 97 G HN 0.663 nan 8.290 nan 0.000 0.457 98 D N 2.366 122.832 120.400 0.109 0.000 2.886 98 D HA 0.280 4.920 4.640 0.000 0.000 0.355 98 D C -0.917 175.419 176.300 0.060 0.000 1.274 98 D CA -1.649 52.404 54.000 0.087 0.000 0.836 98 D CB 1.226 42.085 40.800 0.098 0.000 1.109 98 D HN 0.175 nan 8.370 nan 0.000 0.488 99 P HA -0.168 nan 4.420 nan 0.000 0.218 99 P C 1.236 178.554 177.300 0.030 0.000 1.148 99 P CA 1.236 64.356 63.100 0.032 0.000 0.822 99 P CB -0.050 31.672 31.700 0.037 0.000 0.784 100 T N -5.220 109.357 114.554 0.039 0.000 3.113 100 T HA 0.263 4.613 4.350 0.000 0.000 0.256 100 T C 1.626 176.343 174.700 0.029 0.000 1.131 100 T CA 0.697 62.815 62.100 0.031 0.000 1.074 100 T CB -1.140 67.749 68.868 0.035 0.000 0.944 100 T HN 0.248 nan 8.240 nan 0.000 0.516 101 G N 0.864 109.688 108.800 0.039 0.000 2.166 101 G HA2 -0.241 3.720 3.960 0.000 0.000 0.260 101 G HA3 -0.241 3.720 3.960 0.000 0.000 0.260 101 G C 1.140 176.064 174.900 0.040 0.000 0.986 101 G CA 0.348 45.472 45.100 0.040 0.000 0.683 101 G HN 1.059 nan 8.290 nan 0.000 0.527 102 A N -0.234 122.613 122.820 0.045 0.000 1.877 102 A HA 0.226 4.547 4.320 0.000 0.000 0.216 102 A C 2.410 180.021 177.584 0.044 0.000 1.186 102 A CA 1.835 53.894 52.037 0.038 0.000 0.620 102 A CB -0.337 18.692 19.000 0.048 0.000 0.822 102 A HN 0.826 nan 8.150 nan 0.000 0.443 103 L N -0.561 120.708 121.223 0.076 0.000 2.017 103 L HA -0.182 4.158 4.340 0.000 0.000 0.208 103 L C 2.759 179.748 176.870 0.199 0.000 1.073 103 L CA 2.200 57.092 54.840 0.088 0.000 0.745 103 L CB -0.689 41.397 42.059 0.045 0.000 0.894 103 L HN 0.415 nan 8.230 nan 0.000 0.432 104 T N -0.647 114.031 114.554 0.206 0.000 2.684 104 T HA -0.227 4.123 4.350 0.000 0.000 0.267 104 T C 1.904 176.566 174.700 -0.062 0.000 1.036 104 T CA 1.337 63.489 62.100 0.087 0.000 1.148 104 T CB -0.194 68.727 68.868 0.089 0.000 0.863 104 T HN 0.336 nan 8.240 nan 0.000 0.436 105 R N 0.903 121.386 120.500 -0.030 0.000 2.148 105 R HA 0.012 4.352 4.340 0.000 0.000 0.227 105 R C 2.322 178.560 176.300 -0.104 0.000 1.103 105 R CA 0.915 56.977 56.100 -0.062 0.000 0.983 105 R CB -0.268 30.008 30.300 -0.041 0.000 0.874 105 R HN 0.317 nan 8.270 nan 0.000 0.451 106 N N 0.469 119.100 118.700 -0.114 0.000 2.149 106 N HA -0.144 4.596 4.740 0.000 0.000 0.188 106 N C 0.861 176.110 175.510 -0.435 0.000 1.019 106 N CA 1.286 54.186 53.050 -0.251 0.000 0.857 106 N CB -0.176 38.142 38.487 -0.283 0.000 0.997 106 N HN 0.130 nan 8.380 nan 0.000 0.426 107 F N 0.713 120.420 119.950 -0.405 0.000 2.664 107 F HA 0.093 4.620 4.527 0.000 0.000 0.301 107 F C 0.483 176.060 175.800 -0.371 0.000 1.126 107 F CA -0.452 57.189 58.000 -0.598 0.000 1.373 107 F CB -0.317 37.991 39.000 -1.154 0.000 1.042 107 F HN -0.097 nan 8.300 nan 0.000 0.535 108 D N 1.555 121.876 120.400 -0.131 0.000 2.706 108 D HA -0.333 4.307 4.640 0.000 0.000 0.230 108 D C 0.444 176.707 176.300 -0.061 0.000 1.184 108 D CA 0.719 54.674 54.000 -0.075 0.000 0.628 108 D CB -1.282 39.494 40.800 -0.041 0.000 1.019 108 D HN 0.506 nan 8.370 nan 0.000 0.415 109 N N -0.422 118.192 118.700 -0.144 0.000 2.338 109 N HA 0.098 4.838 4.740 0.000 0.000 0.251 109 N C -0.192 175.229 175.510 -0.148 0.000 1.199 109 N CA -0.579 52.361 53.050 -0.183 0.000 0.879 109 N CB 0.119 38.323 38.487 -0.471 0.000 1.159 109 N HN 0.170 nan 8.380 nan 0.000 0.514 110 M N 1.459 121.004 119.600 -0.091 0.000 2.209 110 M HA 0.288 4.768 4.480 0.000 0.000 0.355 110 M C -0.459 175.819 176.300 -0.036 0.000 1.171 110 M CA -0.220 55.047 55.300 -0.055 0.000 1.069 110 M CB 0.749 33.325 32.600 -0.040 0.000 1.622 110 M HN -0.126 nan 8.290 nan 0.000 0.459 111 R N 3.830 124.314 120.500 -0.025 0.000 2.419 111 R HA 0.103 4.443 4.340 0.000 0.000 0.305 111 R C 0.490 176.781 176.300 -0.016 0.000 1.242 111 R CA -0.374 55.715 56.100 -0.017 0.000 1.105 111 R CB 0.152 30.445 30.300 -0.011 0.000 1.116 111 R HN 0.714 nan 8.270 nan 0.000 0.523 112 E N 1.661 121.851 120.200 -0.016 0.000 2.171 112 E HA -0.212 4.138 4.350 0.000 0.000 0.197 112 E C 0.613 177.206 176.600 -0.012 0.000 0.997 112 E CA 1.576 57.967 56.400 -0.014 0.000 0.810 112 E CB 0.113 29.804 29.700 -0.015 0.000 0.738 112 E HN 0.661 nan 8.360 nan 0.000 0.467 113 D N -0.715 119.679 120.400 -0.011 0.000 2.328 113 D HA -0.013 4.627 4.640 0.000 0.000 0.226 113 D C 0.957 177.251 176.300 -0.010 0.000 1.066 113 D CA 0.273 54.267 54.000 -0.009 0.000 0.861 113 D CB 0.014 40.810 40.800 -0.007 0.000 0.912 113 D HN 0.216 nan 8.370 nan 0.000 0.521 114 E N -0.833 119.361 120.200 -0.011 0.000 2.536 114 E HA 0.208 4.558 4.350 0.000 0.000 0.220 114 E C 1.144 177.735 176.600 -0.016 0.000 0.876 114 E CA 0.169 56.561 56.400 -0.013 0.000 1.190 114 E CB 0.890 30.584 29.700 -0.011 0.000 1.191 114 E HN 0.213 nan 8.360 nan 0.000 0.557 115 G N 2.144 110.935 108.800 -0.014 0.000 2.160 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 115 G C -0.004 174.887 174.900 -0.015 0.000 1.008 115 G CA 0.531 45.623 45.100 -0.014 0.000 0.724 115 G HN 0.129 nan 8.290 nan 0.000 0.514 116 L N -0.491 120.723 121.223 -0.015 0.000 2.370 116 L HA 0.818 5.158 4.340 0.000 0.000 0.266 116 L C 0.734 177.599 176.870 -0.007 0.000 1.002 116 L CA -0.857 53.974 54.840 -0.016 0.000 0.818 116 L CB 2.013 44.062 42.059 -0.017 0.000 1.325 116 L HN 0.247 nan 8.230 nan 0.000 0.418 117 A N 1.101 123.923 122.820 0.004 0.000 2.351 117 A HA 0.314 4.634 4.320 0.000 0.000 0.257 117 A C -0.383 177.211 177.584 0.015 0.000 1.087 117 A CA -0.383 51.664 52.037 0.018 0.000 0.798 117 A CB 0.215 19.294 19.000 0.132 0.000 1.033 117 A HN 0.713 nan 8.150 nan 0.000 0.488 118 D N 0.147 120.537 120.400 -0.015 0.000 2.354 118 D HA 0.215 4.855 4.640 0.000 0.000 0.247 118 D C -0.043 176.266 176.300 0.015 0.000 1.138 118 D CA 0.023 54.020 54.000 -0.006 0.000 0.958 118 D CB 0.597 41.380 40.800 -0.030 0.000 1.144 118 D HN 0.428 nan 8.370 nan 0.000 0.458 119 R N 0.477 120.978 120.500 0.003 0.000 2.309 119 R HA 0.450 4.790 4.340 0.000 0.000 0.331 119 R C -0.392 175.847 176.300 -0.102 0.000 1.116 119 R CA -0.119 55.960 56.100 -0.036 0.000 0.970 119 R CB 0.364 30.650 30.300 -0.023 0.000 1.024 119 R HN 0.249 nan 8.270 nan 0.000 0.472 120 A N 2.153 124.908 122.820 -0.108 0.000 2.515 120 A HA 0.617 4.937 4.320 0.000 0.000 0.298 120 A C -0.729 176.767 177.584 -0.146 0.000 1.059 120 A CA -0.673 51.266 52.037 -0.164 0.000 0.698 120 A CB 2.135 21.073 19.000 -0.104 0.000 1.289 120 A HN 0.432 nan 8.150 nan 0.000 0.404 121 T N 1.469 115.842 114.554 -0.301 0.000 2.861 121 T HA 0.693 5.043 4.350 0.000 0.000 0.287 121 T C -1.302 173.241 174.700 -0.263 0.000 1.003 121 T CA 0.020 62.068 62.100 -0.087 0.000 0.977 121 T CB 0.512 69.384 68.868 0.006 0.000 0.996 121 T HN 0.354 nan 8.240 nan 0.000 0.448 122 F N 1.250 121.308 119.950 0.180 0.000 2.540 122 F HA 0.615 5.142 4.527 0.000 0.000 0.317 122 F C -0.206 175.773 175.800 0.298 0.000 1.104 122 F CA -1.120 57.014 58.000 0.223 0.000 0.913 122 F CB 1.678 40.814 39.000 0.226 0.000 1.170 122 F HN 0.177 nan 8.300 nan 0.000 0.450 123 V N 4.214 124.384 119.914 0.427 0.000 2.370 123 V HA 0.549 4.669 4.120 0.000 0.000 0.283 123 V C -0.601 175.767 176.094 0.457 0.000 1.023 123 V CA -0.715 61.837 62.300 0.420 0.000 0.857 123 V CB 1.594 33.617 31.823 0.332 0.000 0.985 123 V HN 0.528 nan 8.190 nan 0.000 0.443 124 V N 4.749 124.945 119.914 0.470 0.000 2.448 124 V HA 0.414 4.534 4.120 0.000 0.000 0.295 124 V C -0.247 175.904 176.094 0.096 0.000 1.025 124 V CA -0.881 61.617 62.300 0.330 0.000 0.859 124 V CB 1.939 34.021 31.823 0.431 0.000 0.988 124 V HN 1.017 nan 8.190 nan 0.000 0.431 125 D N 5.336 125.602 120.400 -0.223 0.000 2.411 125 D HA 0.294 4.934 4.640 0.000 0.000 0.251 125 D C -1.994 173.907 176.300 -0.665 0.000 1.201 125 D CA -2.173 51.220 54.000 -1.012 0.000 0.996 125 D CB 0.583 40.795 40.800 -0.980 0.000 1.101 125 D HN 0.184 nan 8.370 nan 0.000 0.504 126 P HA -0.155 nan 4.420 nan 0.000 0.218 126 P C 0.556 177.731 177.300 -0.208 0.000 1.146 126 P CA 1.551 64.409 63.100 -0.405 0.000 0.820 126 P CB 0.098 31.579 31.700 -0.364 0.000 0.778 127 Q N -1.962 117.719 119.800 -0.199 0.000 2.320 127 Q HA 0.338 4.678 4.340 0.000 0.000 0.201 127 Q C 1.330 177.288 176.000 -0.071 0.000 0.910 127 Q CA 0.658 56.398 55.803 -0.106 0.000 0.946 127 Q CB -0.649 28.037 28.738 -0.087 0.000 1.062 127 Q HN 0.171 nan 8.270 nan 0.000 0.503 128 G N 0.043 108.802 108.800 -0.068 0.000 2.143 128 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 128 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 128 G C -0.092 174.810 174.900 0.003 0.000 0.981 128 G CA -0.223 44.875 45.100 -0.003 0.000 0.665 128 G HN 0.244 nan 8.290 nan 0.000 0.528 129 I N 1.346 121.906 120.570 -0.018 0.000 2.395 129 I HA 0.349 4.519 4.170 0.000 0.000 0.289 129 I C 1.205 177.373 176.117 0.084 0.000 1.023 129 I CA -1.506 59.804 61.300 0.017 0.000 1.350 129 I CB 1.033 39.036 38.000 0.005 0.000 1.409 129 I HN 0.036 nan 8.210 nan 0.000 0.507 130 I N 6.435 127.077 120.570 0.120 0.000 2.421 130 I HA 0.029 4.199 4.170 0.000 0.000 0.291 130 I C 1.171 177.406 176.117 0.197 0.000 1.089 130 I CA -0.093 61.337 61.300 0.217 0.000 1.354 130 I CB 0.544 38.697 38.000 0.256 0.000 1.413 130 I HN 0.532 nan 8.210 nan 0.000 0.513 131 Q N 5.188 125.129 119.800 0.236 0.000 2.378 131 Q HA 0.364 4.704 4.340 0.000 0.000 0.216 131 Q C 0.157 176.268 176.000 0.185 0.000 0.892 131 Q CA 0.156 56.088 55.803 0.216 0.000 0.931 131 Q CB 1.224 30.138 28.738 0.295 0.000 1.086 131 Q HN 0.768 nan 8.270 nan 0.000 0.528 132 A N 0.649 123.586 122.820 0.194 0.000 2.540 132 A HA 0.686 5.006 4.320 0.000 0.000 0.297 132 A C -1.249 176.376 177.584 0.068 0.000 1.056 132 A CA -0.563 51.545 52.037 0.119 0.000 0.700 132 A CB 1.122 20.188 19.000 0.110 0.000 1.280 132 A HN 0.116 nan 8.150 nan 0.000 0.398 133 I N 1.084 121.633 120.570 -0.035 0.000 2.545 133 I HA 0.565 4.735 4.170 0.000 0.000 0.292 133 I C -0.367 175.606 176.117 -0.240 0.000 1.040 133 I CA -0.340 60.814 61.300 -0.243 0.000 1.068 133 I CB 2.346 40.250 38.000 -0.160 0.000 1.251 133 I HN 0.834 nan 8.210 nan 0.000 0.424 134 E N 5.576 125.556 120.200 -0.367 0.000 2.274 134 E HA 0.610 4.960 4.350 0.000 0.000 0.269 134 E C -2.009 174.434 176.600 -0.262 0.000 0.891 134 E CA -0.515 55.747 56.400 -0.230 0.000 0.784 134 E CB 2.312 31.926 29.700 -0.144 0.000 1.225 134 E HN 0.356 nan 8.360 nan 0.000 0.412 135 V N 3.252 123.062 119.914 -0.173 0.000 2.638 135 V HA 0.586 4.706 4.120 0.000 0.000 0.306 135 V C -0.239 175.808 176.094 -0.079 0.000 1.052 135 V CA -0.602 61.617 62.300 -0.135 0.000 0.885 135 V CB 1.769 33.526 31.823 -0.110 0.000 0.999 135 V HN 0.845 nan 8.190 nan 0.000 0.424 136 T N 1.210 115.727 114.554 -0.061 0.000 2.903 136 T HA 0.878 5.228 4.350 0.000 0.000 0.299 136 T C -0.168 174.523 174.700 -0.015 0.000 1.093 136 T CA -0.345 61.736 62.100 -0.031 0.000 1.002 136 T CB 2.026 70.882 68.868 -0.020 0.000 1.127 136 T HN 1.101 nan 8.240 nan 0.000 0.488 137 A N 1.519 124.337 122.820 -0.003 0.000 2.313 137 A HA 0.513 4.833 4.320 0.000 0.000 0.261 137 A C 0.572 178.168 177.584 0.020 0.000 1.090 137 A CA -0.652 51.390 52.037 0.007 0.000 0.807 137 A CB -0.146 18.859 19.000 0.008 0.000 1.055 137 A HN 0.874 nan 8.150 nan 0.000 0.492 138 E N -0.276 119.941 120.200 0.029 0.000 2.502 138 E HA 0.251 4.601 4.350 0.000 0.000 0.261 138 E C 1.168 177.794 176.600 0.043 0.000 0.974 138 E CA 1.532 57.959 56.400 0.044 0.000 0.936 138 E CB 0.363 30.092 29.700 0.048 0.000 0.926 138 E HN 1.312 nan 8.360 nan 0.000 0.459 139 G N 3.174 112.006 108.800 0.053 0.000 2.284 139 G HA2 -0.283 3.677 3.960 0.000 0.000 0.230 139 G HA3 -0.283 3.677 3.960 0.000 0.000 0.230 139 G C 0.377 175.302 174.900 0.042 0.000 1.021 139 G CA -0.090 45.040 45.100 0.049 0.000 0.619 139 G HN 0.509 nan 8.290 nan 0.000 0.510 140 I N 2.909 123.500 120.570 0.035 0.000 2.301 140 I HA 0.510 4.681 4.170 0.000 0.000 0.292 140 I C 1.266 177.404 176.117 0.034 0.000 1.046 140 I CA -0.111 61.206 61.300 0.028 0.000 1.282 140 I CB 1.019 39.029 38.000 0.016 0.000 1.409 140 I HN 0.216 nan 8.210 nan 0.000 0.484 141 G N 5.941 114.766 108.800 0.041 0.000 2.507 141 G HA2 0.478 4.438 3.960 0.000 0.000 0.271 141 G HA3 0.478 4.438 3.960 0.000 0.000 0.271 141 G C -0.270 174.661 174.900 0.051 0.000 1.189 141 G CA -0.663 44.471 45.100 0.056 0.000 0.859 141 G HN 0.574 nan 8.290 nan 0.000 0.542 142 R N 0.389 120.937 120.500 0.081 0.000 2.346 142 R HA 0.220 4.560 4.340 0.000 0.000 0.311 142 R C -1.058 175.288 176.300 0.076 0.000 0.983 142 R CA -0.703 55.446 56.100 0.082 0.000 0.880 142 R CB 1.572 31.948 30.300 0.128 0.000 1.100 142 R HN 0.446 nan 8.270 nan 0.000 0.453 143 D N 2.169 122.590 120.400 0.035 0.000 2.347 143 D HA 0.158 4.798 4.640 0.000 0.000 0.235 143 D C 0.704 176.973 176.300 -0.052 0.000 1.149 143 D CA -0.131 53.868 54.000 -0.001 0.000 0.850 143 D CB 1.628 42.426 40.800 -0.002 0.000 1.061 143 D HN 0.622 nan 8.370 nan 0.000 0.487 144 A N 3.067 125.805 122.820 -0.137 0.000 1.972 144 A HA -0.161 4.159 4.320 0.000 0.000 0.219 144 A C 2.125 179.471 177.584 -0.396 0.000 1.169 144 A CA 1.836 53.676 52.037 -0.329 0.000 0.635 144 A CB -0.385 18.262 19.000 -0.588 0.000 0.810 144 A HN 0.603 nan 8.150 nan 0.000 0.446 145 S N -0.152 115.398 115.700 -0.249 0.000 2.387 145 S HA -0.182 4.288 4.470 0.000 0.000 0.226 145 S C 1.613 176.183 174.600 -0.051 0.000 1.026 145 S CA 1.553 59.704 58.200 -0.082 0.000 0.972 145 S CB -0.485 62.747 63.200 0.054 0.000 0.814 145 S HN 0.517 nan 8.310 nan 0.000 0.477 146 D N 0.806 121.179 120.400 -0.045 0.000 2.219 146 D HA -0.025 4.615 4.640 0.000 0.000 0.205 146 D C 1.771 178.054 176.300 -0.027 0.000 0.970 146 D CA 0.716 54.701 54.000 -0.025 0.000 0.851 146 D CB -0.291 40.501 40.800 -0.014 0.000 0.943 146 D HN 0.393 nan 8.370 nan 0.000 0.488 147 L N -0.141 121.056 121.223 -0.043 0.000 2.044 147 L HA 0.041 4.381 4.340 0.000 0.000 0.205 147 L C 2.022 178.872 176.870 -0.033 0.000 1.075 147 L CA 1.383 56.208 54.840 -0.025 0.000 0.747 147 L CB -0.679 41.365 42.059 -0.024 0.000 0.903 147 L HN 0.120 nan 8.230 nan 0.000 0.435 148 L N -0.311 120.878 121.223 -0.057 0.000 2.046 148 L HA -0.217 4.123 4.340 0.000 0.000 0.208 148 L C 2.900 179.748 176.870 -0.036 0.000 1.077 148 L CA 1.789 56.606 54.840 -0.038 0.000 0.747 148 L CB -0.435 41.623 42.059 -0.001 0.000 0.896 148 L HN 0.346 nan 8.230 nan 0.000 0.432 149 R N -0.029 120.455 120.500 -0.027 0.000 2.083 149 R HA -0.221 4.119 4.340 0.000 0.000 0.237 149 R C 2.271 178.552 176.300 -0.032 0.000 1.137 149 R CA 1.755 57.839 56.100 -0.027 0.000 0.951 149 R CB -0.104 30.183 30.300 -0.020 0.000 0.851 149 R HN 0.294 nan 8.270 nan 0.000 0.434 150 K N 0.218 120.605 120.400 -0.022 0.000 2.057 150 K HA -0.107 4.213 4.320 0.000 0.000 0.207 150 K C 2.149 178.729 176.600 -0.033 0.000 1.049 150 K CA 1.733 58.014 56.287 -0.010 0.000 0.931 150 K CB -0.153 32.355 32.500 0.012 0.000 0.714 150 K HN 0.252 nan 8.250 nan 0.000 0.440 151 I N 1.336 121.869 120.570 -0.061 0.000 2.226 151 I HA -0.313 3.857 4.170 0.000 0.000 0.245 151 I C 2.101 178.061 176.117 -0.261 0.000 1.100 151 I CA 1.438 62.643 61.300 -0.158 0.000 1.374 151 I CB -0.253 37.666 38.000 -0.134 0.000 1.057 151 I HN 0.154 nan 8.210 nan 0.000 0.413 152 K N 0.908 121.213 120.400 -0.157 0.000 2.097 152 K HA -0.095 4.225 4.320 0.000 0.000 0.205 152 K C 2.258 178.822 176.600 -0.059 0.000 1.050 152 K CA 1.389 57.600 56.287 -0.126 0.000 0.938 152 K CB -0.216 32.246 32.500 -0.063 0.000 0.718 152 K HN 0.299 nan 8.250 nan 0.000 0.442 153 A N 1.581 124.378 122.820 -0.038 0.000 1.930 153 A HA -0.067 4.253 4.320 0.000 0.000 0.217 153 A C 2.366 179.982 177.584 0.053 0.000 1.175 153 A CA 1.672 53.720 52.037 0.019 0.000 0.627 153 A CB -0.540 18.460 19.000 -0.000 0.000 0.815 153 A HN 0.314 nan 8.150 nan 0.000 0.443 154 A N -0.617 122.189 122.820 -0.022 0.000 1.930 154 A HA -0.180 4.140 4.320 0.000 0.000 0.217 154 A C 2.123 179.692 177.584 -0.024 0.000 1.175 154 A CA 1.542 53.595 52.037 0.026 0.000 0.627 154 A CB -0.482 18.536 19.000 0.030 0.000 0.815 154 A HN 0.652 nan 8.150 nan 0.000 0.443 155 Q N -2.124 117.500 119.800 -0.293 0.000 2.083 155 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 155 Q C 1.999 177.992 176.000 -0.012 0.000 0.969 155 Q CA 1.561 57.222 55.803 -0.238 0.000 0.838 155 Q CB -0.320 28.154 28.738 -0.441 0.000 0.900 155 Q HN 0.834 nan 8.270 nan 0.000 0.436 156 Y N 0.914 121.187 120.300 -0.045 0.000 2.181 156 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 156 Y C 2.113 178.057 175.900 0.074 0.000 1.146 156 Y CA 1.197 59.332 58.100 0.058 0.000 1.164 156 Y CB 0.041 38.547 38.460 0.077 0.000 0.982 156 Y HN -0.158 nan 8.280 nan 0.000 0.515 157 V N 0.017 120.090 119.914 0.265 0.000 2.515 157 V HA -0.281 3.839 4.120 0.000 0.000 0.250 157 V C 2.495 178.645 176.094 0.093 0.000 1.058 157 V CA 1.503 63.925 62.300 0.203 0.000 1.064 157 V CB -1.224 30.713 31.823 0.190 0.000 0.675 157 V HN 0.567 nan 8.190 nan 0.000 0.461 158 A N -0.040 122.837 122.820 0.095 0.000 1.897 158 A HA 0.002 4.322 4.320 0.000 0.000 0.215 158 A C 2.356 179.902 177.584 -0.064 0.000 1.181 158 A CA 1.774 53.864 52.037 0.088 0.000 0.620 158 A CB -0.543 18.609 19.000 0.253 0.000 0.821 158 A HN 0.537 nan 8.150 nan 0.000 0.443 159 A N -1.556 121.120 122.820 -0.241 0.000 2.016 159 A HA 0.056 4.376 4.320 0.000 0.000 0.217 159 A C 0.885 177.943 177.584 -0.877 0.000 1.162 159 A CA 0.718 52.405 52.037 -0.583 0.000 0.662 159 A CB -0.233 18.280 19.000 -0.813 0.000 0.812 159 A HN 0.563 nan 8.150 nan 0.000 0.450 160 H N -0.567 118.389 119.070 -0.190 0.000 2.448 160 H HA 0.318 4.874 4.556 0.000 0.000 0.237 160 H C -2.971 172.349 175.328 -0.014 0.000 1.391 160 H CA -2.316 53.641 56.048 -0.151 0.000 1.477 160 H CB -0.162 29.400 29.762 -0.334 0.000 1.520 160 H HN 0.218 nan 8.280 nan 0.000 0.502 161 P HA 0.062 nan 4.420 nan 0.000 0.269 161 P C 1.102 178.457 177.300 0.092 0.000 1.215 161 P CA 0.509 63.656 63.100 0.077 0.000 0.780 161 P CB 0.686 32.414 31.700 0.046 0.000 0.898 162 G N 1.240 110.092 108.800 0.086 0.000 2.321 162 G HA2 -0.320 3.640 3.960 0.000 0.000 0.287 162 G HA3 -0.320 3.640 3.960 0.000 0.000 0.287 162 G C 0.552 175.504 174.900 0.087 0.000 1.018 162 G CA 0.338 45.483 45.100 0.076 0.000 0.855 162 G HN 0.672 nan 8.290 nan 0.000 0.507 163 E N -0.743 119.531 120.200 0.123 0.000 2.496 163 E HA 0.322 4.672 4.350 0.000 0.000 0.200 163 E C 0.816 177.486 176.600 0.117 0.000 1.016 163 E CA -0.356 56.123 56.400 0.131 0.000 0.962 163 E CB 0.358 30.179 29.700 0.201 0.000 1.071 163 E HN 0.310 nan 8.360 nan 0.000 0.457 164 V N 1.351 121.321 119.914 0.092 0.000 2.715 164 V HA -0.072 4.048 4.120 0.000 0.000 0.299 164 V C 0.898 177.016 176.094 0.041 0.000 1.054 164 V CA -0.655 61.683 62.300 0.064 0.000 1.077 164 V CB 0.711 32.569 31.823 0.058 0.000 0.972 164 V HN 0.438 nan 8.190 nan 0.000 0.484 165 C N 8.808 128.122 119.300 0.023 0.000 2.275 165 C HA 0.095 4.555 4.460 0.000 0.000 0.391 165 C C -1.085 173.915 174.990 0.016 0.000 1.503 165 C CA -0.977 58.048 59.018 0.013 0.000 1.502 165 C CB -0.771 26.970 27.740 0.001 0.000 2.529 165 C HN 0.895 nan 8.230 nan 0.000 0.588 166 P HA 0.468 nan 4.420 nan 0.000 0.294 166 P C -0.445 176.861 177.300 0.010 0.000 1.294 166 P CA -0.194 62.915 63.100 0.014 0.000 0.827 166 P CB 1.432 33.141 31.700 0.014 0.000 0.992 167 A N 0.000 122.826 122.820 0.010 0.000 2.254 167 A HA 0.000 4.320 4.320 0.000 0.000 0.244 167 A CA 0.000 52.042 52.037 0.008 0.000 0.836 167 A CB 0.000 19.005 19.000 0.009 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486