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 1yf1_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFVHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCP 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 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 L N 0.742 122.004 121.223 0.065 0.000 2.509 2 L HA 0.433 4.773 4.340 0.000 0.000 0.222 2 L C 0.819 177.743 176.870 0.091 0.000 1.123 2 L CA 0.110 54.989 54.840 0.066 0.000 0.856 2 L CB -0.173 41.958 42.059 0.120 0.000 0.985 2 L HN 0.575 nan 8.230 nan 0.000 0.456 3 I N 1.054 121.685 120.570 0.102 0.000 2.815 3 I HA -0.166 4.004 4.170 0.000 0.000 0.291 3 I C 1.346 177.507 176.117 0.073 0.000 1.209 3 I CA 0.650 62.013 61.300 0.104 0.000 1.431 3 I CB -0.066 37.984 38.000 0.083 0.000 1.351 3 I HN 0.294 nan 8.210 nan 0.000 0.585 4 N N 2.860 121.608 118.700 0.081 0.000 2.741 4 N HA -0.197 4.543 4.740 0.000 0.000 0.251 4 N C -0.453 175.074 175.510 0.029 0.000 1.112 4 N CA 1.036 54.119 53.050 0.056 0.000 0.750 4 N CB -0.759 37.755 38.487 0.046 0.000 1.119 4 N HN 0.914 nan 8.380 nan 0.000 0.561 5 T N -2.403 112.164 114.554 0.022 0.000 2.942 5 T HA 0.512 4.862 4.350 0.000 0.000 0.289 5 T C -0.049 174.631 174.700 -0.034 0.000 1.044 5 T CA -0.879 61.211 62.100 -0.017 0.000 1.023 5 T CB 2.823 71.666 68.868 -0.041 0.000 1.123 5 T HN 0.276 nan 8.240 nan 0.000 0.512 6 K N 1.960 122.324 120.400 -0.059 0.000 2.172 6 K HA 0.468 4.788 4.320 0.000 0.000 0.276 6 K C 0.650 177.168 176.600 -0.136 0.000 1.013 6 K CA -1.085 55.161 56.287 -0.068 0.000 0.913 6 K CB 0.460 32.927 32.500 -0.055 0.000 1.055 6 K HN 0.742 nan 8.250 nan 0.000 0.461 7 I N 0.341 120.820 120.570 -0.152 0.000 2.892 7 I HA 0.083 4.253 4.170 0.000 0.000 0.287 7 I C -0.424 175.564 176.117 -0.216 0.000 1.205 7 I CA -0.285 60.830 61.300 -0.307 0.000 1.409 7 I CB 0.498 38.337 38.000 -0.268 0.000 1.367 7 I HN 0.498 nan 8.210 nan 0.000 0.597 8 K N 4.137 124.363 120.400 -0.289 0.000 2.087 8 K HA 0.482 4.802 4.320 0.000 0.000 0.255 8 K C -2.305 174.289 176.600 -0.010 0.000 0.988 8 K CA -1.464 54.730 56.287 -0.155 0.000 0.915 8 K CB 0.406 32.790 32.500 -0.194 0.000 1.043 8 K HN 0.440 nan 8.250 nan 0.000 0.457 9 P HA -0.000 nan 4.420 nan 0.000 0.270 9 P C -1.101 176.320 177.300 0.202 0.000 1.227 9 P CA 0.157 63.286 63.100 0.048 0.000 0.788 9 P CB 0.271 31.960 31.700 -0.018 0.000 0.926 10 F N -2.318 117.601 119.950 -0.052 0.000 2.746 10 F HA 0.586 5.113 4.527 0.000 0.000 0.311 10 F C -1.587 174.201 175.800 -0.020 0.000 1.135 10 F CA -1.108 56.871 58.000 -0.035 0.000 0.954 10 F CB 1.514 40.500 39.000 -0.024 0.000 1.276 10 F HN 0.068 nan 8.300 nan 0.000 0.440 11 K N 2.690 123.183 120.400 0.156 0.000 2.640 11 K HA 0.575 4.896 4.320 0.000 0.000 0.245 11 K C -1.995 174.677 176.600 0.120 0.000 0.962 11 K CA -0.536 55.771 56.287 0.034 0.000 0.896 11 K CB 1.117 33.606 32.500 -0.018 0.000 1.147 11 K HN 0.852 nan 8.250 nan 0.000 0.445 12 N N 1.800 120.596 118.700 0.160 0.000 2.225 12 N HA 0.250 4.990 4.740 0.000 0.000 0.298 12 N C -1.442 174.068 175.510 0.001 0.000 1.076 12 N CA -0.890 52.223 53.050 0.106 0.000 0.792 12 N CB 1.731 40.337 38.487 0.198 0.000 1.498 12 N HN 0.331 nan 8.380 nan 0.000 0.474 13 Q N 0.962 120.674 119.800 -0.147 0.000 2.299 13 Q HA 0.736 5.076 4.340 0.000 0.000 0.246 13 Q C -0.597 175.271 176.000 -0.221 0.000 0.935 13 Q CA -0.323 55.261 55.803 -0.366 0.000 0.887 13 Q CB 1.685 29.849 28.738 -0.956 0.000 1.223 13 Q HN 0.732 nan 8.270 nan 0.000 0.439 14 A N 1.408 124.155 122.820 -0.123 0.000 2.524 14 A HA 0.797 5.117 4.320 0.000 0.000 0.289 14 A C -1.825 175.951 177.584 0.321 0.000 1.248 14 A CA -0.594 51.530 52.037 0.145 0.000 0.712 14 A CB 1.446 20.581 19.000 0.226 0.000 1.312 14 A HN 0.541 nan 8.150 nan 0.000 0.441 15 F N 0.352 120.485 119.950 0.304 0.000 2.536 15 F HA 0.694 5.221 4.527 0.000 0.000 0.322 15 F C -0.469 175.450 175.800 0.199 0.000 1.144 15 F CA -0.299 57.938 58.000 0.396 0.000 0.924 15 F CB 1.590 40.880 39.000 0.483 0.000 1.181 15 F HN 0.520 nan 8.300 nan 0.000 0.438 16 K N 5.465 125.545 120.400 -0.534 0.000 2.601 16 K HA 0.287 4.607 4.320 0.000 0.000 0.249 16 K C -0.899 175.316 176.600 -0.641 0.000 0.966 16 K CA -0.588 55.436 56.287 -0.438 0.000 0.827 16 K CB 0.817 33.228 32.500 -0.147 0.000 1.178 16 K HN 0.775 nan 8.250 nan 0.000 0.437 17 N N 3.194 121.518 118.700 -0.627 0.000 2.629 17 N HA -0.241 4.499 4.740 0.000 0.000 0.278 17 N C 0.658 175.874 175.510 -0.489 0.000 1.102 17 N CA 1.659 54.442 53.050 -0.445 0.000 0.759 17 N CB -0.935 37.426 38.487 -0.210 0.000 0.911 17 N HN 1.136 nan 8.380 nan 0.000 0.553 18 G N -0.045 108.353 108.800 -0.669 0.000 2.507 18 G HA2 -0.391 3.569 3.960 0.000 0.000 0.240 18 G HA3 -0.391 3.569 3.960 0.000 0.000 0.240 18 G C 0.012 174.686 174.900 -0.376 0.000 1.119 18 G CA 1.129 46.044 45.100 -0.309 0.000 0.664 18 G HN 0.822 nan 8.290 nan 0.000 0.516 19 E N 0.290 120.234 120.200 -0.427 0.000 2.248 19 E HA 0.664 5.014 4.350 0.000 0.000 0.272 19 E C -0.894 175.643 176.600 -0.106 0.000 1.008 19 E CA -1.178 55.073 56.400 -0.248 0.000 0.856 19 E CB 1.048 30.675 29.700 -0.122 0.000 1.120 19 E HN 0.042 nan 8.360 nan 0.000 0.397 20 F N 2.320 122.300 119.950 0.049 0.000 2.404 20 F HA 0.335 4.862 4.527 0.000 0.000 0.358 20 F C 0.422 176.234 175.800 0.020 0.000 1.120 20 F CA -1.501 56.564 58.000 0.109 0.000 1.144 20 F CB 0.243 39.377 39.000 0.225 0.000 1.133 20 F HN 0.433 nan 8.300 nan 0.000 0.495 21 I N -0.397 120.288 120.570 0.191 0.000 3.100 21 I HA 0.712 4.882 4.170 0.000 0.000 0.312 21 I C -0.724 175.412 176.117 0.031 0.000 1.063 21 I CA -0.992 60.362 61.300 0.091 0.000 1.031 21 I CB 2.258 40.305 38.000 0.077 0.000 1.243 21 I HN 0.503 nan 8.210 nan 0.000 0.483 22 E N 1.911 122.123 120.200 0.021 0.000 2.227 22 E HA 0.679 5.029 4.350 0.000 0.000 0.268 22 E C -1.841 174.777 176.600 0.030 0.000 0.907 22 E CA -0.745 55.649 56.400 -0.009 0.000 0.786 22 E CB 2.408 32.088 29.700 -0.033 0.000 1.191 22 E HN 0.571 nan 8.360 nan 0.000 0.411 23 V N 2.402 122.342 119.914 0.043 0.000 2.914 23 V HA 0.615 4.735 4.120 0.000 0.000 0.314 23 V C -0.092 175.896 176.094 -0.177 0.000 1.084 23 V CA -0.361 61.964 62.300 0.041 0.000 0.963 23 V CB 1.871 33.826 31.823 0.220 0.000 1.025 23 V HN 0.988 nan 8.190 nan 0.000 0.432 24 T N -1.428 112.855 114.554 -0.452 0.000 2.754 24 T HA 0.371 4.721 4.350 0.000 0.000 0.296 24 T C 0.641 174.654 174.700 -1.145 0.000 1.205 24 T CA -0.073 61.448 62.100 -0.965 0.000 1.009 24 T CB 1.879 70.466 68.868 -0.468 0.000 1.368 24 T HN 0.699 nan 8.240 nan 0.000 0.509 25 E N 0.912 120.477 120.200 -1.058 0.000 2.268 25 E HA -0.150 4.200 4.350 0.000 0.000 0.195 25 E C 1.355 177.856 176.600 -0.166 0.000 0.995 25 E CA 1.039 57.209 56.400 -0.385 0.000 0.836 25 E CB -0.390 29.228 29.700 -0.137 0.000 0.763 25 E HN 0.746 nan 8.360 nan 0.000 0.491 26 K N 1.123 121.403 120.400 -0.201 0.000 2.032 26 K HA -0.169 4.151 4.320 0.000 0.000 0.209 26 K C 1.755 178.331 176.600 -0.041 0.000 1.048 26 K CA 2.075 58.304 56.287 -0.097 0.000 0.927 26 K CB -0.176 32.265 32.500 -0.099 0.000 0.712 26 K HN 0.121 nan 8.250 nan 0.000 0.441 27 D N -0.357 120.018 120.400 -0.041 0.000 2.263 27 D HA -0.142 4.498 4.640 0.000 0.000 0.208 27 D C 1.827 178.196 176.300 0.115 0.000 0.971 27 D CA 1.630 55.660 54.000 0.050 0.000 0.867 27 D CB -0.338 40.515 40.800 0.088 0.000 0.929 27 D HN 0.414 nan 8.370 nan 0.000 0.492 28 T N -1.891 112.729 114.554 0.110 0.000 3.023 28 T HA -0.049 4.301 4.350 0.000 0.000 0.266 28 T C 0.815 175.585 174.700 0.116 0.000 1.093 28 T CA -0.021 62.186 62.100 0.179 0.000 1.129 28 T CB -0.260 68.769 68.868 0.268 0.000 0.899 28 T HN 0.039 nan 8.240 nan 0.000 0.491 29 E N 1.173 121.410 120.200 0.063 0.000 2.568 29 E HA 0.281 4.631 4.350 0.000 0.000 0.262 29 E C 1.382 177.994 176.600 0.021 0.000 0.961 29 E CA 0.673 57.088 56.400 0.025 0.000 0.945 29 E CB -0.051 29.653 29.700 0.007 0.000 0.924 29 E HN 0.591 nan 8.360 nan 0.000 0.467 30 G N 3.385 112.177 108.800 -0.013 0.000 2.228 30 G HA2 -0.337 3.623 3.960 0.000 0.000 0.270 30 G HA3 -0.337 3.623 3.960 0.000 0.000 0.270 30 G C 0.363 175.255 174.900 -0.013 0.000 0.976 30 G CA 0.600 45.688 45.100 -0.020 0.000 0.636 30 G HN 0.468 nan 8.290 nan 0.000 0.542 31 R N -1.390 119.120 120.500 0.016 0.000 2.782 31 R HA 0.553 4.893 4.340 0.000 0.000 0.258 31 R C -0.850 175.482 176.300 0.053 0.000 1.055 31 R CA -0.823 55.328 56.100 0.085 0.000 1.065 31 R CB 0.839 31.232 30.300 0.155 0.000 1.172 31 R HN 0.151 nan 8.270 nan 0.000 0.510 32 W N 0.597 121.969 121.300 0.120 0.000 2.335 32 W HA 0.291 4.951 4.660 0.000 0.000 0.307 32 W C -0.208 176.408 176.519 0.161 0.000 1.117 32 W CA 0.008 57.435 57.345 0.135 0.000 1.228 32 W CB 1.537 31.061 29.460 0.105 0.000 1.240 32 W HN 0.366 nan 8.180 nan 0.000 0.468 33 S N 1.761 117.716 115.700 0.424 0.000 2.566 33 S HA 0.741 5.211 4.470 0.000 0.000 0.298 33 S C -1.029 173.782 174.600 0.352 0.000 1.083 33 S CA -0.961 57.459 58.200 0.367 0.000 0.978 33 S CB 1.998 65.429 63.200 0.386 0.000 1.073 33 S HN 0.141 nan 8.310 nan 0.000 0.491 34 V N 2.497 122.539 119.914 0.213 0.000 2.443 34 V HA 0.433 4.553 4.120 0.000 0.000 0.293 34 V C -1.477 174.689 176.094 0.119 0.000 1.021 34 V CA -0.513 61.919 62.300 0.221 0.000 0.848 34 V CB 0.813 32.719 31.823 0.138 0.000 0.998 34 V HN 0.851 nan 8.190 nan 0.000 0.424 35 F N 5.158 125.228 119.950 0.201 0.000 2.361 35 F HA 0.460 4.987 4.527 0.000 0.000 0.364 35 F C -0.149 175.727 175.800 0.127 0.000 1.120 35 F CA -0.351 57.673 58.000 0.040 0.000 1.102 35 F CB 1.064 39.919 39.000 -0.242 0.000 1.183 35 F HN 0.466 nan 8.300 nan 0.000 0.476 36 F N 5.682 125.645 119.950 0.022 0.000 2.293 36 F HA 0.489 5.016 4.527 0.000 0.000 0.370 36 F C -1.015 174.846 175.800 0.101 0.000 1.090 36 F CA -0.949 57.099 58.000 0.080 0.000 1.133 36 F CB 0.018 39.008 39.000 -0.017 0.000 1.360 36 F HN 0.169 nan 8.300 nan 0.000 0.489 37 F N 5.446 125.353 119.950 -0.071 0.000 2.375 37 F HA 0.446 4.973 4.527 0.000 0.000 0.333 37 F C -0.406 175.346 175.800 -0.080 0.000 1.104 37 F CA -0.375 57.596 58.000 -0.048 0.000 1.149 37 F CB 0.896 39.859 39.000 -0.063 0.000 1.190 37 F HN 0.433 nan 8.300 nan 0.000 0.533 38 Y N 0.414 120.822 120.300 0.180 0.000 2.609 38 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 38 Y C -2.781 173.189 175.900 0.117 0.000 1.129 38 Y CA -2.785 55.381 58.100 0.110 0.000 1.040 38 Y CB 0.715 39.293 38.460 0.198 0.000 1.310 38 Y HN 0.214 nan 8.280 nan 0.000 0.460 39 P HA 0.072 nan 4.420 nan 0.000 0.212 39 P C -0.374 176.923 177.300 -0.004 0.000 1.180 39 P CA 2.490 65.612 63.100 0.037 0.000 0.906 39 P CB 0.179 31.918 31.700 0.065 0.000 0.782 40 A N -1.700 121.187 122.820 0.111 0.000 2.604 40 A HA 0.497 4.817 4.320 0.000 0.000 0.295 40 A C -1.474 176.064 177.584 -0.076 0.000 1.067 40 A CA -0.623 51.425 52.037 0.019 0.000 0.683 40 A CB 0.653 19.631 19.000 -0.037 0.000 1.281 40 A HN -0.141 nan 8.150 nan 0.000 0.407 41 D N -0.252 119.948 120.400 -0.333 0.000 2.354 41 D HA 0.575 5.215 4.640 0.000 0.000 0.247 41 D C 0.258 176.081 176.300 -0.795 0.000 1.138 41 D CA 0.095 53.344 54.000 -1.252 0.000 0.958 41 D CB -0.024 40.023 40.800 -1.254 0.000 1.144 41 D HN 0.528 nan 8.370 nan 0.000 0.458 42 F N -1.764 117.536 119.950 -1.083 0.000 3.093 42 F HA -0.280 4.247 4.527 0.000 0.000 0.287 42 F C 1.156 176.870 175.800 -0.143 0.000 0.882 42 F CA 0.512 58.315 58.000 -0.327 0.000 1.063 42 F CB -1.944 36.928 39.000 -0.212 0.000 1.097 42 F HN 0.295 nan 8.300 nan 0.000 0.604 43 T N -3.517 111.033 114.554 -0.007 0.000 2.902 43 T HA 0.541 4.891 4.350 0.000 0.000 0.287 43 T C 0.563 175.346 174.700 0.137 0.000 1.048 43 T CA -0.391 61.636 62.100 -0.122 0.000 0.941 43 T CB 0.690 69.484 68.868 -0.124 0.000 1.432 43 T HN -0.058 nan 8.240 nan 0.000 0.586 44 F N -0.343 119.667 119.950 0.099 0.000 2.678 44 F HA 0.413 4.940 4.527 0.000 0.000 0.305 44 F C 0.670 176.524 175.800 0.090 0.000 1.090 44 F CA -1.548 56.510 58.000 0.096 0.000 1.272 44 F CB -0.893 38.150 39.000 0.072 0.000 1.060 44 F HN 0.153 nan 8.300 nan 0.000 0.576 45 V N 0.268 120.318 119.914 0.227 0.000 2.963 45 V HA -0.082 4.038 4.120 0.000 0.000 0.306 45 V C 0.672 176.867 176.094 0.169 0.000 1.077 45 V CA -0.957 61.443 62.300 0.168 0.000 1.124 45 V CB 0.770 32.670 31.823 0.129 0.000 0.987 45 V HN 0.187 nan 8.190 nan 0.000 0.487 46 C N 5.955 125.331 119.300 0.126 0.000 2.651 46 C HA 0.188 4.648 4.460 0.000 0.000 0.410 46 C C -0.884 174.163 174.990 0.095 0.000 1.372 46 C CA -0.568 58.509 59.018 0.099 0.000 1.707 46 C CB -0.180 27.601 27.740 0.068 0.000 2.501 46 C HN 0.757 nan 8.230 nan 0.000 0.598 47 P HA -0.015 nan 4.420 nan 0.000 0.258 47 P C 1.402 178.684 177.300 -0.030 0.000 1.319 47 P CA 0.653 63.773 63.100 0.033 0.000 0.785 47 P CB -0.106 31.556 31.700 -0.063 0.000 1.252 48 T N -0.595 113.963 114.554 0.006 0.000 2.665 48 T HA -0.244 4.106 4.350 0.000 0.000 0.268 48 T C 1.644 176.344 174.700 0.000 0.000 1.035 48 T CA 1.608 63.706 62.100 -0.003 0.000 1.151 48 T CB -0.438 68.441 68.868 0.020 0.000 0.862 48 T HN 0.198 nan 8.240 nan 0.000 0.438 49 E N 0.253 120.483 120.200 0.050 0.000 2.070 49 E HA -0.121 4.229 4.350 0.000 0.000 0.197 49 E C 2.343 178.898 176.600 -0.075 0.000 1.004 49 E CA 1.550 58.004 56.400 0.089 0.000 0.805 49 E CB -0.331 29.548 29.700 0.298 0.000 0.744 49 E HN 0.508 nan 8.360 nan 0.000 0.451 50 L N 0.107 121.254 121.223 -0.127 0.000 2.131 50 L HA -0.116 4.224 4.340 0.000 0.000 0.210 50 L C 2.513 179.277 176.870 -0.176 0.000 1.092 50 L CA 1.025 55.705 54.840 -0.266 0.000 0.759 50 L CB -0.520 41.398 42.059 -0.235 0.000 0.903 50 L HN 0.238 nan 8.230 nan 0.000 0.435 51 G N -0.524 108.191 108.800 -0.142 0.000 2.402 51 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 51 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 51 G C 1.091 175.966 174.900 -0.041 0.000 1.162 51 G CA 0.723 45.756 45.100 -0.111 0.000 0.777 51 G HN 0.265 nan 8.290 nan 0.000 0.539 52 D N 0.198 120.584 120.400 -0.023 0.000 2.116 52 D HA -0.115 4.525 4.640 0.000 0.000 0.193 52 D C 2.764 179.122 176.300 0.096 0.000 0.998 52 D CA 0.843 54.874 54.000 0.053 0.000 0.836 52 D CB -0.456 40.346 40.800 0.004 0.000 0.951 52 D HN 0.182 nan 8.370 nan 0.000 0.449 53 V N 1.150 121.029 119.914 -0.059 0.000 2.255 53 V HA -0.277 3.843 4.120 0.000 0.000 0.247 53 V C 2.511 178.696 176.094 0.150 0.000 1.051 53 V CA 1.962 64.222 62.300 -0.066 0.000 1.018 53 V CB -0.978 30.625 31.823 -0.365 0.000 0.641 53 V HN 0.227 nan 8.190 nan 0.000 0.445 54 A N 0.102 123.015 122.820 0.155 0.000 1.917 54 A HA -0.315 4.005 4.320 0.000 0.000 0.219 54 A C 1.933 179.588 177.584 0.118 0.000 1.182 54 A CA 2.279 54.376 52.037 0.100 0.000 0.633 54 A CB -0.803 18.129 19.000 -0.113 0.000 0.819 54 A HN 0.586 nan 8.150 nan 0.000 0.448 55 D N -1.143 119.314 120.400 0.093 0.000 2.263 55 D HA -0.111 4.529 4.640 0.000 0.000 0.208 55 D C 0.915 177.210 176.300 -0.009 0.000 0.971 55 D CA 1.349 55.370 54.000 0.034 0.000 0.867 55 D CB -0.309 40.496 40.800 0.008 0.000 0.929 55 D HN 0.718 nan 8.370 nan 0.000 0.492 56 H N -1.864 117.239 119.070 0.055 0.000 2.594 56 H HA 0.104 4.661 4.556 0.000 0.000 0.279 56 H C 1.078 176.471 175.328 0.108 0.000 1.042 56 H CA -0.338 55.741 56.048 0.051 0.000 1.177 56 H CB 0.062 29.838 29.762 0.024 0.000 1.524 56 H HN 0.021 nan 8.280 nan 0.000 0.537 57 Y N 1.901 122.263 120.300 0.104 0.000 2.128 57 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 57 Y C 2.400 178.322 175.900 0.038 0.000 1.154 57 Y CA 2.049 60.199 58.100 0.084 0.000 1.149 57 Y CB -0.032 38.498 38.460 0.118 0.000 0.976 57 Y HN 0.284 nan 8.280 nan 0.000 0.505 58 E N 0.003 120.201 120.200 -0.003 0.000 2.070 58 E HA -0.323 4.027 4.350 0.000 0.000 0.197 58 E C 2.250 178.784 176.600 -0.111 0.000 1.004 58 E CA 1.671 58.003 56.400 -0.113 0.000 0.805 58 E CB -0.300 29.367 29.700 -0.055 0.000 0.744 58 E HN 0.688 nan 8.360 nan 0.000 0.451 59 E N 0.099 120.271 120.200 -0.047 0.000 2.153 59 E HA -0.196 4.154 4.350 0.000 0.000 0.194 59 E C 2.254 178.830 176.600 -0.041 0.000 0.988 59 E CA 0.794 57.175 56.400 -0.032 0.000 0.811 59 E CB 0.001 29.707 29.700 0.010 0.000 0.746 59 E HN 0.305 nan 8.360 nan 0.000 0.466 60 L N 0.474 121.674 121.223 -0.038 0.000 2.095 60 L HA -0.131 4.209 4.340 0.000 0.000 0.204 60 L C 2.733 179.528 176.870 -0.126 0.000 1.080 60 L CA 0.650 55.461 54.840 -0.049 0.000 0.759 60 L CB -0.264 41.811 42.059 0.026 0.000 0.914 60 L HN 0.110 nan 8.230 nan 0.000 0.439 61 Q N 0.347 119.984 119.800 -0.271 0.000 2.226 61 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 61 Q C 2.097 178.005 176.000 -0.154 0.000 0.975 61 Q CA 1.312 56.933 55.803 -0.304 0.000 0.866 61 Q CB -0.046 28.395 28.738 -0.496 0.000 0.915 61 Q HN 0.499 nan 8.270 nan 0.000 0.440 62 K N 0.110 120.436 120.400 -0.123 0.000 2.155 62 K HA 0.001 4.321 4.320 0.000 0.000 0.203 62 K C 1.964 178.531 176.600 -0.054 0.000 1.052 62 K CA 0.516 56.757 56.287 -0.076 0.000 0.948 62 K CB 0.088 32.550 32.500 -0.064 0.000 0.728 62 K HN 0.168 nan 8.250 nan 0.000 0.448 63 L N -0.025 121.160 121.223 -0.063 0.000 2.554 63 L HA 0.055 4.395 4.340 0.000 0.000 0.226 63 L C 0.745 177.590 176.870 -0.042 0.000 1.137 63 L CA 0.284 55.084 54.840 -0.067 0.000 0.863 63 L CB -0.024 41.974 42.059 -0.101 0.000 0.985 63 L HN 0.389 nan 8.230 nan 0.000 0.451 64 G N 0.677 109.469 108.800 -0.013 0.000 2.248 64 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 64 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 64 G C -0.248 174.721 174.900 0.114 0.000 1.082 64 G CA -0.040 45.092 45.100 0.054 0.000 0.863 64 G HN 0.089 nan 8.290 nan 0.000 0.495 65 V N 0.676 120.626 119.914 0.059 0.000 2.417 65 V HA 0.502 4.622 4.120 0.000 0.000 0.291 65 V C -0.263 175.883 176.094 0.088 0.000 1.024 65 V CA -1.092 61.278 62.300 0.116 0.000 0.861 65 V CB 1.872 33.734 31.823 0.065 0.000 0.985 65 V HN 0.307 nan 8.190 nan 0.000 0.436 66 D N 2.982 123.452 120.400 0.117 0.000 2.175 66 D HA 0.533 5.173 4.640 0.000 0.000 0.248 66 D C -0.641 175.582 176.300 -0.128 0.000 1.047 66 D CA -0.122 53.876 54.000 -0.004 0.000 0.883 66 D CB 2.611 43.405 40.800 -0.010 0.000 1.180 66 D HN 0.246 nan 8.370 nan 0.000 0.438 67 V N 2.715 122.460 119.914 -0.282 0.000 2.495 67 V HA 0.320 4.440 4.120 0.000 0.000 0.298 67 V C -1.102 174.578 176.094 -0.690 0.000 1.031 67 V CA -0.701 61.347 62.300 -0.420 0.000 0.871 67 V CB 1.051 32.561 31.823 -0.521 0.000 0.988 67 V HN 0.386 nan 8.190 nan 0.000 0.432 68 Y N 2.226 122.324 120.300 -0.337 0.000 2.326 68 Y HA 0.532 5.082 4.550 0.000 0.000 0.329 68 Y C 0.545 176.339 175.900 -0.177 0.000 0.973 68 Y CA -0.750 57.203 58.100 -0.246 0.000 1.162 68 Y CB 2.007 40.220 38.460 -0.413 0.000 1.147 68 Y HN 0.653 nan 8.280 nan 0.000 0.456 69 S N 1.911 117.684 115.700 0.120 0.000 2.586 69 S HA 0.856 5.326 4.470 0.000 0.000 0.274 69 S C -0.721 174.006 174.600 0.212 0.000 1.281 69 S CA -0.591 57.771 58.200 0.271 0.000 1.035 69 S CB 1.423 64.896 63.200 0.455 0.000 0.962 69 S HN 0.359 nan 8.310 nan 0.000 0.512 70 V N 2.021 121.946 119.914 0.018 0.000 2.686 70 V HA 0.813 4.933 4.120 0.000 0.000 0.306 70 V C -0.158 175.721 176.094 -0.358 0.000 1.065 70 V CA -0.524 61.651 62.300 -0.208 0.000 0.894 70 V CB 1.428 32.782 31.823 -0.782 0.000 1.004 70 V HN 1.183 nan 8.190 nan 0.000 0.424 71 S N 1.408 116.966 115.700 -0.236 0.000 2.588 71 S HA 0.498 4.968 4.470 0.000 0.000 0.275 71 S C 0.388 174.964 174.600 -0.040 0.000 1.130 71 S CA 0.127 58.109 58.200 -0.363 0.000 0.855 71 S CB 2.158 64.992 63.200 -0.610 0.000 1.116 71 S HN 1.064 nan 8.310 nan 0.000 0.472 72 T N -0.624 113.911 114.554 -0.032 0.000 3.434 72 T HA 0.242 4.592 4.350 0.000 0.000 0.249 72 T C -0.142 174.556 174.700 -0.004 0.000 1.050 72 T CA -0.220 61.881 62.100 0.002 0.000 0.952 72 T CB -0.786 68.083 68.868 0.002 0.000 1.046 72 T HN 0.546 nan 8.240 nan 0.000 0.590 73 D N 3.001 123.413 120.400 0.021 0.000 2.283 73 D HA 0.248 4.888 4.640 0.000 0.000 0.248 73 D C 0.664 176.879 176.300 -0.141 0.000 1.072 73 D CA -0.000 54.007 54.000 0.012 0.000 0.929 73 D CB 1.765 42.665 40.800 0.166 0.000 1.182 73 D HN 0.455 nan 8.370 nan 0.000 0.433 74 T N -1.237 113.224 114.554 -0.156 0.000 2.898 74 T HA 0.008 4.358 4.350 0.000 0.000 0.301 74 T C 1.660 176.057 174.700 -0.504 0.000 1.049 74 T CA -0.420 61.509 62.100 -0.286 0.000 1.095 74 T CB 0.621 69.332 68.868 -0.261 0.000 0.976 74 T HN 0.435 nan 8.240 nan 0.000 0.539 75 H N 1.234 119.939 119.070 -0.608 0.000 2.489 75 H HA -0.087 4.469 4.556 0.000 0.000 0.295 75 H C 1.535 176.715 175.328 -0.246 0.000 1.082 75 H CA 1.174 56.893 56.048 -0.548 0.000 1.295 75 H CB -0.807 28.594 29.762 -0.603 0.000 1.380 75 H HN 0.753 nan 8.280 nan 0.000 0.548 76 F N 1.133 120.639 119.950 -0.739 0.000 2.075 76 F HA -0.178 4.349 4.527 0.000 0.000 0.297 76 F C 2.819 178.612 175.800 -0.011 0.000 1.113 76 F CA 0.811 58.648 58.000 -0.273 0.000 1.218 76 F CB -0.191 38.641 39.000 -0.280 0.000 0.984 76 F HN -0.005 nan 8.300 nan 0.000 0.472 77 V N -0.248 119.777 119.914 0.185 0.000 2.287 77 V HA -0.343 3.777 4.120 0.000 0.000 0.248 77 V C 2.212 178.538 176.094 0.387 0.000 1.053 77 V CA 2.062 64.544 62.300 0.304 0.000 1.027 77 V CB -0.873 31.105 31.823 0.259 0.000 0.646 77 V HN 0.335 nan 8.190 nan 0.000 0.447 78 H N 0.251 119.423 119.070 0.171 0.000 2.390 78 H HA -0.179 4.377 4.556 0.000 0.000 0.298 78 H C 2.225 177.501 175.328 -0.087 0.000 1.106 78 H CA 1.872 58.036 56.048 0.193 0.000 1.297 78 H CB -0.379 29.548 29.762 0.274 0.000 1.375 78 H HN 0.417 nan 8.280 nan 0.000 0.509 79 K N 0.340 120.617 120.400 -0.206 0.000 1.985 79 K HA -0.100 4.220 4.320 0.000 0.000 0.210 79 K C 2.327 178.823 176.600 -0.174 0.000 1.047 79 K CA 1.224 57.042 56.287 -0.782 0.000 0.932 79 K CB -0.133 32.191 32.500 -0.294 0.000 0.716 79 K HN 0.241 nan 8.250 nan 0.000 0.439 80 A N 0.162 123.060 122.820 0.129 0.000 1.972 80 A HA -0.187 4.133 4.320 0.000 0.000 0.219 80 A C 1.819 179.683 177.584 0.467 0.000 1.169 80 A CA 1.388 53.605 52.037 0.299 0.000 0.635 80 A CB -0.848 18.375 19.000 0.372 0.000 0.810 80 A HN 0.726 nan 8.150 nan 0.000 0.446 81 W N -0.338 121.007 121.300 0.075 0.000 2.476 81 W HA -0.048 4.612 4.660 0.000 0.000 0.281 81 W C 2.011 178.427 176.519 -0.170 0.000 1.230 81 W CA 1.321 58.440 57.345 -0.377 0.000 1.287 81 W CB -0.435 28.532 29.460 -0.821 0.000 1.108 81 W HN 0.613 nan 8.180 nan 0.000 0.567 82 H N -0.156 118.849 119.070 -0.109 0.000 2.521 82 H HA -0.035 4.521 4.556 0.000 0.000 0.286 82 H C 1.202 176.457 175.328 -0.121 0.000 1.034 82 H CA 1.675 57.605 56.048 -0.196 0.000 1.278 82 H CB -0.099 29.613 29.762 -0.084 0.000 1.386 82 H HN 0.184 nan 8.280 nan 0.000 0.567 83 S N -1.366 114.368 115.700 0.057 0.000 2.664 83 S HA 0.273 4.743 4.470 0.000 0.000 0.245 83 S C 1.037 175.667 174.600 0.051 0.000 1.019 83 S CA -0.285 57.950 58.200 0.058 0.000 0.996 83 S CB 0.677 63.951 63.200 0.124 0.000 0.878 83 S HN 0.119 nan 8.310 nan 0.000 0.493 84 S N 0.972 116.691 115.700 0.031 0.000 3.148 84 S HA 0.347 4.817 4.470 0.000 0.000 0.246 84 S C 0.631 175.228 174.600 -0.006 0.000 1.041 84 S CA -0.142 58.124 58.200 0.110 0.000 0.813 84 S CB 0.206 63.632 63.200 0.378 0.000 0.813 84 S HN 0.493 nan 8.310 nan 0.000 0.546 85 S N 1.574 117.173 115.700 -0.168 0.000 2.523 85 S HA 0.233 4.703 4.470 0.000 0.000 0.275 85 S C 0.759 175.193 174.600 -0.277 0.000 1.281 85 S CA -0.306 57.753 58.200 -0.234 0.000 1.050 85 S CB 1.076 64.011 63.200 -0.442 0.000 0.937 85 S HN 0.418 nan 8.310 nan 0.000 0.492 86 E N 2.516 122.604 120.200 -0.188 0.000 2.274 86 E HA -0.079 4.271 4.350 0.000 0.000 0.194 86 E C 1.292 177.748 176.600 -0.239 0.000 0.996 86 E CA 1.109 57.398 56.400 -0.185 0.000 0.840 86 E CB 0.084 29.715 29.700 -0.115 0.000 0.772 86 E HN 0.798 nan 8.360 nan 0.000 0.491 87 T N 1.266 115.662 114.554 -0.263 0.000 2.732 87 T HA -0.096 4.254 4.350 0.000 0.000 0.261 87 T C 1.767 176.224 174.700 -0.404 0.000 1.040 87 T CA 0.732 62.665 62.100 -0.279 0.000 1.145 87 T CB -0.036 68.685 68.868 -0.245 0.000 0.866 87 T HN 0.130 nan 8.240 nan 0.000 0.427 88 I N 2.233 122.452 120.570 -0.586 0.000 2.315 88 I HA -0.165 4.005 4.170 0.000 0.000 0.251 88 I C 2.907 178.569 176.117 -0.758 0.000 1.125 88 I CA 1.003 61.848 61.300 -0.758 0.000 1.392 88 I CB -1.743 35.559 38.000 -1.163 0.000 1.065 88 I HN 0.189 nan 8.210 nan 0.000 0.424 89 A N 1.085 123.479 122.820 -0.711 0.000 1.986 89 A HA -0.228 4.092 4.320 0.000 0.000 0.220 89 A C 2.277 179.536 177.584 -0.541 0.000 1.171 89 A CA 1.556 53.113 52.037 -0.801 0.000 0.640 89 A CB -0.565 18.184 19.000 -0.418 0.000 0.811 89 A HN 0.436 nan 8.150 nan 0.000 0.451 90 K N -0.486 119.688 120.400 -0.376 0.000 2.362 90 K HA 0.057 4.377 4.320 0.000 0.000 0.200 90 K C 0.028 176.470 176.600 -0.263 0.000 1.046 90 K CA 0.296 56.435 56.287 -0.246 0.000 0.952 90 K CB -0.271 32.107 32.500 -0.203 0.000 0.753 90 K HN 0.508 nan 8.250 nan 0.000 0.466 91 I N 2.617 122.965 120.570 -0.370 0.000 2.664 91 I HA -0.097 4.073 4.170 0.000 0.000 0.284 91 I C 1.126 177.015 176.117 -0.380 0.000 1.154 91 I CA 0.347 61.300 61.300 -0.577 0.000 1.402 91 I CB 0.545 38.166 38.000 -0.632 0.000 1.395 91 I HN 0.029 nan 8.210 nan 0.000 0.545 92 K N 5.788 125.842 120.400 -0.577 0.000 2.360 92 K HA 0.093 4.413 4.320 0.000 0.000 0.196 92 K C -0.058 176.305 176.600 -0.396 0.000 1.049 92 K CA 0.244 56.350 56.287 -0.301 0.000 1.049 92 K CB 0.136 32.645 32.500 0.015 0.000 0.881 92 K HN 0.540 nan 8.250 nan 0.000 0.542 93 Y N 0.474 120.389 120.300 -0.642 0.000 2.298 93 Y HA 0.596 5.146 4.550 0.000 0.000 0.329 93 Y C 0.432 176.180 175.900 -0.254 0.000 1.293 93 Y CA -2.146 55.610 58.100 -0.574 0.000 1.388 93 Y CB 0.072 38.025 38.460 -0.846 0.000 1.309 93 Y HN -0.083 nan 8.280 nan 0.000 0.544 94 A N 3.086 125.928 122.820 0.037 0.000 2.511 94 A HA 0.365 4.685 4.320 0.000 0.000 0.242 94 A C -0.262 177.492 177.584 0.283 0.000 1.069 94 A CA -0.356 51.751 52.037 0.117 0.000 0.763 94 A CB -0.410 18.663 19.000 0.123 0.000 1.001 94 A HN 0.852 nan 8.150 nan 0.000 0.498 95 M N 3.632 123.452 119.600 0.367 0.000 2.131 95 M HA 0.302 4.782 4.480 0.000 0.000 0.345 95 M C -0.732 175.939 176.300 0.619 0.000 1.060 95 M CA 0.114 55.713 55.300 0.499 0.000 1.011 95 M CB 0.464 33.380 32.600 0.526 0.000 1.328 95 M HN 0.585 nan 8.290 nan 0.000 0.396 96 I N 1.493 122.333 120.570 0.450 0.000 2.696 96 I HA 0.287 4.457 4.170 0.000 0.000 0.284 96 I C 0.984 177.273 176.117 0.286 0.000 1.129 96 I CA -0.085 61.407 61.300 0.319 0.000 1.410 96 I CB 0.875 39.007 38.000 0.221 0.000 1.399 96 I HN 0.617 nan 8.210 nan 0.000 0.579 97 G N 2.541 111.377 108.800 0.059 0.000 2.415 97 G HA2 0.428 4.388 3.960 0.000 0.000 0.327 97 G HA3 0.428 4.388 3.960 0.000 0.000 0.327 97 G C -1.145 173.749 174.900 -0.010 0.000 1.182 97 G CA -0.127 44.917 45.100 -0.094 0.000 0.924 97 G HN 0.640 nan 8.290 nan 0.000 0.470 98 D N 2.064 122.465 120.400 0.002 0.000 2.772 98 D HA 0.294 4.934 4.640 0.000 0.000 0.326 98 D C -1.232 175.075 176.300 0.011 0.000 1.207 98 D CA -1.532 52.483 54.000 0.025 0.000 0.777 98 D CB 1.478 42.318 40.800 0.066 0.000 1.169 98 D HN 0.173 nan 8.370 nan 0.000 0.506 99 P HA -0.088 nan 4.420 nan 0.000 0.226 99 P C 0.972 178.271 177.300 -0.001 0.000 1.153 99 P CA 0.926 64.019 63.100 -0.011 0.000 0.777 99 P CB 0.057 31.742 31.700 -0.025 0.000 0.794 100 T N -5.737 108.820 114.554 0.005 0.000 3.086 100 T HA 0.348 4.698 4.350 0.000 0.000 0.250 100 T C 1.678 176.384 174.700 0.010 0.000 1.074 100 T CA 0.498 62.602 62.100 0.007 0.000 0.988 100 T CB -0.833 68.041 68.868 0.009 0.000 0.988 100 T HN 0.188 nan 8.240 nan 0.000 0.530 101 G N 1.309 110.119 108.800 0.018 0.000 2.205 101 G HA2 -0.340 3.620 3.960 0.000 0.000 0.269 101 G HA3 -0.340 3.620 3.960 0.000 0.000 0.269 101 G C 1.350 176.263 174.900 0.021 0.000 0.977 101 G CA 0.471 45.584 45.100 0.022 0.000 0.652 101 G HN 1.086 nan 8.290 nan 0.000 0.539 102 A N -0.367 122.465 122.820 0.019 0.000 1.917 102 A HA 0.109 4.429 4.320 0.000 0.000 0.219 102 A C 2.389 179.979 177.584 0.010 0.000 1.182 102 A CA 2.389 54.432 52.037 0.011 0.000 0.633 102 A CB -0.302 18.711 19.000 0.022 0.000 0.819 102 A HN 1.317 nan 8.150 nan 0.000 0.448 103 L N -0.364 120.882 121.223 0.038 0.000 2.027 103 L HA -0.075 4.265 4.340 0.000 0.000 0.206 103 L C 2.450 179.409 176.870 0.149 0.000 1.074 103 L CA 2.862 57.716 54.840 0.023 0.000 0.745 103 L CB -1.310 40.735 42.059 -0.023 0.000 0.898 103 L HN 0.374 nan 8.230 nan 0.000 0.433 104 T N 0.068 114.735 114.554 0.187 0.000 2.684 104 T HA -0.209 4.141 4.350 0.000 0.000 0.267 104 T C 1.978 176.633 174.700 -0.075 0.000 1.036 104 T CA 1.812 63.957 62.100 0.074 0.000 1.148 104 T CB -0.257 68.648 68.868 0.061 0.000 0.863 104 T HN 0.367 nan 8.240 nan 0.000 0.436 105 R N 0.988 121.460 120.500 -0.047 0.000 2.115 105 R HA 0.013 4.353 4.340 0.000 0.000 0.230 105 R C 2.280 178.507 176.300 -0.121 0.000 1.111 105 R CA 0.940 56.993 56.100 -0.077 0.000 0.976 105 R CB -0.334 29.932 30.300 -0.057 0.000 0.870 105 R HN 0.351 nan 8.270 nan 0.000 0.445 106 N N 0.445 119.056 118.700 -0.148 0.000 2.205 106 N HA -0.144 4.596 4.740 0.000 0.000 0.186 106 N C 0.887 176.117 175.510 -0.467 0.000 1.015 106 N CA 1.258 54.128 53.050 -0.299 0.000 0.862 106 N CB -0.153 38.103 38.487 -0.384 0.000 0.986 106 N HN 0.153 nan 8.380 nan 0.000 0.429 107 F N 0.410 120.125 119.950 -0.392 0.000 2.660 107 F HA 0.114 4.641 4.527 0.000 0.000 0.302 107 F C 0.398 176.000 175.800 -0.330 0.000 1.103 107 F CA -0.536 57.133 58.000 -0.553 0.000 1.340 107 F CB -0.178 38.209 39.000 -1.022 0.000 1.048 107 F HN -0.124 nan 8.300 nan 0.000 0.551 108 D N 1.559 121.895 120.400 -0.107 0.000 2.697 108 D HA -0.319 4.321 4.640 0.000 0.000 0.235 108 D C 0.465 176.732 176.300 -0.055 0.000 1.167 108 D CA 0.753 54.714 54.000 -0.065 0.000 0.656 108 D CB -1.191 39.589 40.800 -0.033 0.000 1.025 108 D HN 0.490 nan 8.370 nan 0.000 0.419 109 N N -0.289 118.331 118.700 -0.133 0.000 2.305 109 N HA 0.071 4.811 4.740 0.000 0.000 0.248 109 N C -0.222 175.180 175.510 -0.180 0.000 1.290 109 N CA -0.554 52.382 53.050 -0.189 0.000 0.873 109 N CB 0.145 38.379 38.487 -0.422 0.000 1.261 109 N HN 0.180 nan 8.380 nan 0.000 0.504 110 M N 1.697 121.228 119.600 -0.116 0.000 2.233 110 M HA 0.288 4.768 4.480 0.000 0.000 0.355 110 M C -0.482 175.785 176.300 -0.055 0.000 1.191 110 M CA -0.090 55.163 55.300 -0.077 0.000 1.101 110 M CB 0.618 33.184 32.600 -0.057 0.000 1.592 110 M HN -0.108 nan 8.290 nan 0.000 0.461 111 R N 3.941 124.415 120.500 -0.045 0.000 2.408 111 R HA 0.139 4.479 4.340 0.000 0.000 0.308 111 R C 0.539 176.823 176.300 -0.027 0.000 1.210 111 R CA -0.458 55.622 56.100 -0.033 0.000 1.115 111 R CB 0.154 30.437 30.300 -0.028 0.000 1.127 111 R HN 0.699 nan 8.270 nan 0.000 0.523 112 E N 1.954 122.138 120.200 -0.027 0.000 2.147 112 E HA -0.242 4.108 4.350 0.000 0.000 0.199 112 E C 1.027 177.616 176.600 -0.018 0.000 1.005 112 E CA 1.589 57.975 56.400 -0.022 0.000 0.810 112 E CB 0.114 29.801 29.700 -0.022 0.000 0.736 112 E HN 0.657 nan 8.360 nan 0.000 0.460 113 D N -0.249 120.140 120.400 -0.017 0.000 2.347 113 D HA -0.112 4.528 4.640 0.000 0.000 0.215 113 D C 1.117 177.408 176.300 -0.014 0.000 0.976 113 D CA 0.545 54.537 54.000 -0.014 0.000 0.884 113 D CB -0.078 40.715 40.800 -0.013 0.000 0.915 113 D HN 0.298 nan 8.370 nan 0.000 0.526 114 E N -0.250 119.940 120.200 -0.016 0.000 2.465 114 E HA 0.217 4.567 4.350 0.000 0.000 0.209 114 E C 1.082 177.672 176.600 -0.016 0.000 0.951 114 E CA 0.287 56.677 56.400 -0.016 0.000 0.997 114 E CB 0.796 30.486 29.700 -0.017 0.000 1.025 114 E HN 0.324 nan 8.360 nan 0.000 0.500 115 G N 1.879 110.669 108.800 -0.017 0.000 2.160 115 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 115 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 115 G C -0.007 174.884 174.900 -0.015 0.000 1.008 115 G CA 0.514 45.605 45.100 -0.015 0.000 0.724 115 G HN 0.131 nan 8.290 nan 0.000 0.514 116 L N -0.799 120.413 121.223 -0.018 0.000 2.371 116 L HA 0.849 5.189 4.340 0.000 0.000 0.262 116 L C 0.669 177.526 176.870 -0.022 0.000 1.006 116 L CA -0.888 53.940 54.840 -0.019 0.000 0.818 116 L CB 2.002 44.049 42.059 -0.020 0.000 1.354 116 L HN 0.243 nan 8.230 nan 0.000 0.415 117 A N 0.467 123.277 122.820 -0.015 0.000 2.304 117 A HA 0.385 4.705 4.320 0.000 0.000 0.271 117 A C -0.539 177.027 177.584 -0.030 0.000 1.091 117 A CA -0.388 51.636 52.037 -0.022 0.000 0.812 117 A CB 0.269 19.319 19.000 0.083 0.000 1.056 117 A HN 0.706 nan 8.150 nan 0.000 0.489 118 D N -0.059 120.298 120.400 -0.072 0.000 2.348 118 D HA 0.232 4.872 4.640 0.000 0.000 0.249 118 D C -0.048 176.223 176.300 -0.049 0.000 1.110 118 D CA -0.064 53.901 54.000 -0.058 0.000 0.967 118 D CB 0.632 41.384 40.800 -0.080 0.000 1.139 118 D HN 0.416 nan 8.370 nan 0.000 0.466 119 R N 0.547 121.017 120.500 -0.050 0.000 2.609 119 R HA 0.407 4.747 4.340 0.000 0.000 0.271 119 R C -0.435 175.766 176.300 -0.164 0.000 1.403 119 R CA -0.135 55.915 56.100 -0.084 0.000 1.138 119 R CB 0.111 30.377 30.300 -0.057 0.000 1.142 119 R HN 0.207 nan 8.270 nan 0.000 0.559 120 A N 1.665 124.378 122.820 -0.179 0.000 2.414 120 A HA 0.567 4.887 4.320 0.000 0.000 0.306 120 A C -0.520 176.903 177.584 -0.269 0.000 1.054 120 A CA -0.625 51.239 52.037 -0.288 0.000 0.724 120 A CB 1.926 20.732 19.000 -0.323 0.000 1.267 120 A HN 0.353 nan 8.150 nan 0.000 0.418 121 T N 2.148 116.455 114.554 -0.411 0.000 2.809 121 T HA 0.630 4.980 4.350 0.000 0.000 0.284 121 T C -1.135 173.378 174.700 -0.311 0.000 0.992 121 T CA 0.117 62.101 62.100 -0.194 0.000 0.957 121 T CB 0.145 68.970 68.868 -0.072 0.000 0.942 121 T HN 0.348 nan 8.240 nan 0.000 0.439 122 F N 1.528 121.552 119.950 0.123 0.000 2.508 122 F HA 0.630 5.157 4.527 0.000 0.000 0.325 122 F C -0.033 175.920 175.800 0.256 0.000 1.090 122 F CA -1.161 56.934 58.000 0.159 0.000 0.945 122 F CB 1.592 40.645 39.000 0.088 0.000 1.156 122 F HN 0.158 nan 8.300 nan 0.000 0.463 123 V N 4.098 124.269 119.914 0.428 0.000 2.334 123 V HA 0.439 4.559 4.120 0.000 0.000 0.281 123 V C -0.649 175.710 176.094 0.441 0.000 1.016 123 V CA -0.748 61.797 62.300 0.409 0.000 0.832 123 V CB 1.454 33.471 31.823 0.323 0.000 0.999 123 V HN 0.530 nan 8.190 nan 0.000 0.439 124 V N 4.519 124.711 119.914 0.464 0.000 2.398 124 V HA 0.409 4.529 4.120 0.000 0.000 0.286 124 V C 0.068 176.273 176.094 0.184 0.000 1.026 124 V CA -0.932 61.574 62.300 0.343 0.000 0.868 124 V CB 1.572 33.638 31.823 0.404 0.000 0.982 124 V HN 0.959 nan 8.190 nan 0.000 0.443 125 D N 5.689 126.034 120.400 -0.092 0.000 2.393 125 D HA 0.210 4.850 4.640 0.000 0.000 0.246 125 D C -1.954 173.968 176.300 -0.630 0.000 1.275 125 D CA -2.022 51.488 54.000 -0.816 0.000 0.979 125 D CB 0.242 40.573 40.800 -0.782 0.000 1.101 125 D HN 0.212 nan 8.370 nan 0.000 0.505 126 P HA -0.119 nan 4.420 nan 0.000 0.218 126 P C 0.799 177.969 177.300 -0.216 0.000 1.148 126 P CA 1.545 64.386 63.100 -0.432 0.000 0.822 126 P CB 0.098 31.554 31.700 -0.406 0.000 0.784 127 Q N -1.804 117.871 119.800 -0.208 0.000 2.444 127 Q HA 0.272 4.612 4.340 0.000 0.000 0.206 127 Q C 1.446 177.404 176.000 -0.069 0.000 0.948 127 Q CA 0.884 56.621 55.803 -0.110 0.000 0.946 127 Q CB -0.708 27.975 28.738 -0.092 0.000 1.027 127 Q HN 0.218 nan 8.270 nan 0.000 0.513 128 G N -0.352 108.410 108.800 -0.063 0.000 2.175 128 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 128 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 128 G C -0.125 174.778 174.900 0.005 0.000 0.982 128 G CA -0.272 44.826 45.100 -0.003 0.000 0.641 128 G HN 0.218 nan 8.290 nan 0.000 0.527 129 I N 1.813 122.375 120.570 -0.013 0.000 2.396 129 I HA 0.319 4.489 4.170 0.000 0.000 0.289 129 I C 1.285 177.451 176.117 0.082 0.000 1.056 129 I CA -1.505 59.806 61.300 0.017 0.000 1.365 129 I CB 0.577 38.579 38.000 0.004 0.000 1.407 129 I HN 0.071 nan 8.210 nan 0.000 0.509 130 I N 6.975 127.616 120.570 0.119 0.000 2.587 130 I HA -0.054 4.116 4.170 0.000 0.000 0.284 130 I C 1.351 177.588 176.117 0.201 0.000 1.134 130 I CA 0.304 61.734 61.300 0.217 0.000 1.410 130 I CB 0.437 38.587 38.000 0.250 0.000 1.392 130 I HN 0.557 nan 8.210 nan 0.000 0.545 131 Q N 5.396 125.341 119.800 0.241 0.000 2.280 131 Q HA 0.376 4.716 4.340 0.000 0.000 0.228 131 Q C 0.000 176.117 176.000 0.195 0.000 0.857 131 Q CA 0.120 56.054 55.803 0.219 0.000 0.939 131 Q CB 1.407 30.316 28.738 0.285 0.000 1.114 131 Q HN 0.756 nan 8.270 nan 0.000 0.514 132 A N 0.920 123.863 122.820 0.206 0.000 2.488 132 A HA 0.729 5.049 4.320 0.000 0.000 0.298 132 A C -1.141 176.499 177.584 0.094 0.000 1.044 132 A CA -0.540 51.578 52.037 0.135 0.000 0.693 132 A CB 1.291 20.364 19.000 0.123 0.000 1.272 132 A HN 0.122 nan 8.150 nan 0.000 0.402 133 I N 0.911 121.481 120.570 0.000 0.000 2.647 133 I HA 0.592 4.762 4.170 0.000 0.000 0.295 133 I C -0.522 175.482 176.117 -0.189 0.000 1.078 133 I CA -0.380 60.819 61.300 -0.168 0.000 1.048 133 I CB 2.440 40.377 38.000 -0.104 0.000 1.239 133 I HN 0.857 nan 8.210 nan 0.000 0.421 134 E N 5.336 125.347 120.200 -0.315 0.000 2.291 134 E HA 0.631 4.981 4.350 0.000 0.000 0.276 134 E C -2.137 174.302 176.600 -0.268 0.000 0.896 134 E CA -0.504 55.767 56.400 -0.215 0.000 0.774 134 E CB 2.539 32.154 29.700 -0.142 0.000 1.227 134 E HN 0.380 nan 8.360 nan 0.000 0.413 135 V N 2.643 122.446 119.914 -0.185 0.000 2.760 135 V HA 0.645 4.765 4.120 0.000 0.000 0.309 135 V C -0.235 175.798 176.094 -0.102 0.000 1.077 135 V CA -0.595 61.606 62.300 -0.165 0.000 0.910 135 V CB 1.828 33.563 31.823 -0.148 0.000 1.008 135 V HN 0.863 nan 8.190 nan 0.000 0.424 136 T N 0.538 115.041 114.554 -0.085 0.000 2.896 136 T HA 0.877 5.227 4.350 0.000 0.000 0.297 136 T C -0.210 174.469 174.700 -0.035 0.000 1.108 136 T CA -0.348 61.722 62.100 -0.050 0.000 1.004 136 T CB 1.994 70.839 68.868 -0.037 0.000 1.159 136 T HN 1.213 nan 8.240 nan 0.000 0.499 137 A N 0.836 123.643 122.820 -0.020 0.000 2.332 137 A HA 0.576 4.896 4.320 0.000 0.000 0.258 137 A C 0.360 177.945 177.584 0.002 0.000 1.087 137 A CA -0.469 51.562 52.037 -0.010 0.000 0.802 137 A CB -0.238 18.759 19.000 -0.006 0.000 1.042 137 A HN 0.963 nan 8.150 nan 0.000 0.489 138 E N -0.089 120.116 120.200 0.009 0.000 2.585 138 E HA 0.334 4.684 4.350 0.000 0.000 0.252 138 E C 1.179 177.794 176.600 0.026 0.000 0.981 138 E CA 1.929 58.343 56.400 0.023 0.000 0.943 138 E CB -0.151 29.564 29.700 0.024 0.000 0.923 138 E HN 1.378 nan 8.360 nan 0.000 0.486 139 G N 3.967 112.788 108.800 0.035 0.000 2.339 139 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 139 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 139 G C 0.223 175.141 174.900 0.030 0.000 1.015 139 G CA -0.108 45.013 45.100 0.034 0.000 0.635 139 G HN 0.509 nan 8.290 nan 0.000 0.499 140 I N 2.994 123.577 120.570 0.022 0.000 2.312 140 I HA 0.514 4.684 4.170 0.000 0.000 0.291 140 I C 1.304 177.435 176.117 0.023 0.000 1.031 140 I CA -0.112 61.198 61.300 0.017 0.000 1.293 140 I CB 1.232 39.235 38.000 0.005 0.000 1.403 140 I HN 0.224 nan 8.210 nan 0.000 0.484 141 G N 5.991 114.810 108.800 0.032 0.000 2.539 141 G HA2 0.421 4.381 3.960 0.000 0.000 0.258 141 G HA3 0.421 4.381 3.960 0.000 0.000 0.258 141 G C -0.250 174.675 174.900 0.042 0.000 1.202 141 G CA -0.639 44.489 45.100 0.047 0.000 0.851 141 G HN 0.579 nan 8.290 nan 0.000 0.556 142 R N 0.533 121.076 120.500 0.071 0.000 2.338 142 R HA 0.192 4.532 4.340 0.000 0.000 0.317 142 R C -1.086 175.256 176.300 0.070 0.000 0.968 142 R CA -0.734 55.409 56.100 0.072 0.000 0.849 142 R CB 1.592 31.962 30.300 0.117 0.000 1.128 142 R HN 0.476 nan 8.270 nan 0.000 0.448 143 D N 2.417 122.835 120.400 0.029 0.000 2.336 143 D HA 0.122 4.762 4.640 0.000 0.000 0.249 143 D C 0.915 177.187 176.300 -0.045 0.000 1.213 143 D CA -0.091 53.908 54.000 -0.002 0.000 0.870 143 D CB 1.465 42.260 40.800 -0.008 0.000 1.076 143 D HN 0.621 nan 8.370 nan 0.000 0.483 144 A N 3.086 125.842 122.820 -0.106 0.000 2.024 144 A HA -0.159 4.161 4.320 0.000 0.000 0.220 144 A C 2.169 179.533 177.584 -0.366 0.000 1.164 144 A CA 1.440 53.323 52.037 -0.257 0.000 0.643 144 A CB -0.136 18.619 19.000 -0.409 0.000 0.806 144 A HN 0.548 nan 8.150 nan 0.000 0.451 145 S N -0.722 114.814 115.700 -0.274 0.000 2.406 145 S HA -0.103 4.367 4.470 0.000 0.000 0.228 145 S C 1.650 176.201 174.600 -0.082 0.000 1.020 145 S CA 1.240 59.344 58.200 -0.160 0.000 0.965 145 S CB -0.269 62.914 63.200 -0.028 0.000 0.798 145 S HN 0.771 nan 8.310 nan 0.000 0.488 146 D N 1.023 121.386 120.400 -0.062 0.000 2.194 146 D HA -0.025 4.615 4.640 0.000 0.000 0.204 146 D C 1.843 178.123 176.300 -0.033 0.000 0.964 146 D CA 0.332 54.311 54.000 -0.034 0.000 0.846 146 D CB -0.142 40.646 40.800 -0.020 0.000 0.962 146 D HN 0.177 nan 8.370 nan 0.000 0.490 147 L N 0.282 121.479 121.223 -0.044 0.000 2.017 147 L HA -0.107 4.233 4.340 0.000 0.000 0.208 147 L C 1.926 178.774 176.870 -0.036 0.000 1.073 147 L CA 1.546 56.372 54.840 -0.023 0.000 0.745 147 L CB -0.794 41.255 42.059 -0.016 0.000 0.894 147 L HN 0.141 nan 8.230 nan 0.000 0.432 148 L N 0.064 121.247 121.223 -0.067 0.000 1.989 148 L HA -0.235 4.105 4.340 0.000 0.000 0.211 148 L C 2.818 179.660 176.870 -0.047 0.000 1.071 148 L CA 2.145 56.955 54.840 -0.050 0.000 0.749 148 L CB -1.269 40.772 42.059 -0.030 0.000 0.890 148 L HN 0.506 nan 8.230 nan 0.000 0.431 149 R N 0.459 120.935 120.500 -0.040 0.000 2.103 149 R HA -0.231 4.110 4.340 0.000 0.000 0.242 149 R C 2.220 178.497 176.300 -0.039 0.000 1.142 149 R CA 1.904 57.981 56.100 -0.038 0.000 0.960 149 R CB -0.031 30.251 30.300 -0.030 0.000 0.858 149 R HN 0.334 nan 8.270 nan 0.000 0.439 150 K N -0.041 120.343 120.400 -0.027 0.000 2.103 150 K HA -0.036 4.284 4.320 0.000 0.000 0.204 150 K C 2.126 178.705 176.600 -0.034 0.000 1.052 150 K CA 1.308 57.588 56.287 -0.011 0.000 0.945 150 K CB -0.052 32.456 32.500 0.014 0.000 0.722 150 K HN 0.233 nan 8.250 nan 0.000 0.443 151 I N 1.423 121.954 120.570 -0.064 0.000 2.226 151 I HA -0.294 3.876 4.170 0.000 0.000 0.245 151 I C 2.098 178.065 176.117 -0.251 0.000 1.100 151 I CA 1.362 62.568 61.300 -0.157 0.000 1.374 151 I CB -0.103 37.815 38.000 -0.138 0.000 1.057 151 I HN 0.118 nan 8.210 nan 0.000 0.413 152 K N 0.847 121.152 120.400 -0.159 0.000 2.002 152 K HA -0.148 4.172 4.320 0.000 0.000 0.209 152 K C 2.301 178.847 176.600 -0.089 0.000 1.048 152 K CA 1.579 57.782 56.287 -0.141 0.000 0.930 152 K CB -0.380 32.063 32.500 -0.096 0.000 0.714 152 K HN 0.278 nan 8.250 nan 0.000 0.438 153 A N 1.650 124.441 122.820 -0.049 0.000 1.948 153 A HA -0.220 4.100 4.320 0.000 0.000 0.220 153 A C 2.370 179.994 177.584 0.066 0.000 1.177 153 A CA 2.102 54.151 52.037 0.019 0.000 0.636 153 A CB -0.819 18.190 19.000 0.014 0.000 0.815 153 A HN 0.388 nan 8.150 nan 0.000 0.449 154 A N -0.667 122.157 122.820 0.007 0.000 1.865 154 A HA -0.252 4.068 4.320 0.000 0.000 0.217 154 A C 2.138 179.789 177.584 0.111 0.000 1.191 154 A CA 1.790 53.877 52.037 0.083 0.000 0.623 154 A CB -0.698 18.340 19.000 0.063 0.000 0.826 154 A HN 0.666 nan 8.150 nan 0.000 0.444 155 Q N -2.061 117.636 119.800 -0.170 0.000 2.050 155 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 155 Q C 2.071 178.148 176.000 0.128 0.000 0.980 155 Q CA 1.841 57.610 55.803 -0.057 0.000 0.840 155 Q CB -0.433 28.106 28.738 -0.332 0.000 0.898 155 Q HN 0.807 nan 8.270 nan 0.000 0.424 156 Y N 1.084 121.369 120.300 -0.024 0.000 2.128 156 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 156 Y C 2.086 178.028 175.900 0.070 0.000 1.154 156 Y CA 1.336 59.411 58.100 -0.041 0.000 1.149 156 Y CB -0.272 38.098 38.460 -0.150 0.000 0.976 156 Y HN -0.142 nan 8.280 nan 0.000 0.505 157 V N 0.274 120.243 119.914 0.093 0.000 2.427 157 V HA -0.300 3.820 4.120 0.000 0.000 0.248 157 V C 2.654 178.801 176.094 0.088 0.000 1.051 157 V CA 1.658 63.998 62.300 0.067 0.000 1.048 157 V CB -1.505 30.403 31.823 0.141 0.000 0.666 157 V HN 0.572 nan 8.190 nan 0.000 0.456 158 A N -0.236 122.689 122.820 0.175 0.000 2.024 158 A HA -0.061 4.259 4.320 0.000 0.000 0.220 158 A C 2.229 179.883 177.584 0.118 0.000 1.164 158 A CA 2.049 54.203 52.037 0.195 0.000 0.643 158 A CB -0.434 18.789 19.000 0.372 0.000 0.806 158 A HN 0.595 nan 8.150 nan 0.000 0.451 159 A N -1.986 120.903 122.820 0.116 0.000 2.169 159 A HA 0.269 4.589 4.320 0.000 0.000 0.210 159 A C 0.651 178.157 177.584 -0.130 0.000 1.168 159 A CA 0.338 52.405 52.037 0.050 0.000 0.813 159 A CB -0.113 18.965 19.000 0.131 0.000 0.861 159 A HN 0.502 nan 8.150 nan 0.000 0.481 160 H N -0.225 118.671 119.070 -0.290 0.000 2.429 160 H HA 0.341 4.897 4.556 0.000 0.000 0.237 160 H C -2.893 172.344 175.328 -0.152 0.000 1.378 160 H CA -2.740 53.131 56.048 -0.295 0.000 1.170 160 H CB -0.576 28.819 29.762 -0.612 0.000 1.671 160 H HN 0.178 nan 8.280 nan 0.000 0.541 161 P HA 0.047 nan 4.420 nan 0.000 0.261 161 P C 1.024 178.336 177.300 0.020 0.000 1.173 161 P CA 1.207 64.313 63.100 0.010 0.000 0.760 161 P CB 0.597 32.295 31.700 -0.004 0.000 0.783 162 G N 2.250 111.071 108.800 0.034 0.000 2.198 162 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 162 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 162 G C 0.220 175.151 174.900 0.052 0.000 1.042 162 G CA -0.197 44.926 45.100 0.038 0.000 0.791 162 G HN 0.596 nan 8.290 nan 0.000 0.502 163 E N 0.559 120.802 120.200 0.072 0.000 1.943 163 E HA 0.340 4.690 4.350 0.000 0.000 0.254 163 E C 1.276 177.927 176.600 0.086 0.000 1.239 163 E CA -0.002 56.460 56.400 0.103 0.000 1.027 163 E CB -0.260 29.533 29.700 0.154 0.000 1.087 163 E HN 0.404 nan 8.360 nan 0.000 0.437 164 V N 3.044 122.999 119.914 0.068 0.000 3.484 164 V HA -0.184 3.936 4.120 0.000 0.000 0.304 164 V C 0.792 176.919 176.094 0.055 0.000 1.116 164 V CA -0.353 61.979 62.300 0.053 0.000 1.187 164 V CB 0.778 32.627 31.823 0.042 0.000 1.062 164 V HN 0.746 nan 8.190 nan 0.000 0.489 165 C N 4.916 124.242 119.300 0.042 0.000 2.383 165 C HA 0.415 4.875 4.460 0.000 0.000 0.350 165 C C -0.734 174.276 174.990 0.034 0.000 1.173 165 C CA -1.684 57.356 59.018 0.037 0.000 1.645 165 C CB -1.384 26.373 27.740 0.029 0.000 2.221 165 C HN 0.904 nan 8.230 nan 0.000 0.528 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.119 63.100 0.032 0.000 0.800 166 P CB 0.000 31.719 31.700 0.031 0.000 0.726