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 3ebw_1_A DATA FIRST_RESID 3 DATA SEQUENCE DDScQIGTSF TGLDXTKYVG TWYELFRTPN SDEEDFTNcE YDKYTLDENG DATA SEQUENCE VIQVTSVAYT NSIRGFITST GTVPSWTEDT FDIAYXXXXX XSSTYFXVGT DATA SEQUENCE DYQTYSIVAG cLDNDYSRHL YWIASHETSF DDATKAKVNE VLAPYNLSLD DATA SEQUENCE DXEPVDQSYc VQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.009 0.000 2.045 3 D CA 0.000 54.036 54.000 0.061 0.000 0.868 3 D CB 0.000 40.847 40.800 0.079 0.000 0.688 4 D N -0.523 119.974 120.400 0.162 0.000 3.070 4 D HA -0.140 4.501 4.640 0.000 0.000 0.220 4 D C -0.921 175.213 176.300 -0.277 0.000 1.176 4 D CA 2.032 56.117 54.000 0.143 0.000 0.924 4 D CB -0.982 39.860 40.800 0.070 0.000 1.124 4 D HN 0.615 nan 8.370 nan 0.000 0.411 5 S N -2.603 112.549 115.700 -0.914 0.000 2.608 5 S HA 0.320 4.791 4.470 0.000 0.000 0.285 5 S C -0.697 173.317 174.600 -0.977 0.000 1.108 5 S CA -0.818 56.716 58.200 -1.110 0.000 0.858 5 S CB 1.240 64.191 63.200 -0.415 0.000 1.077 5 S HN 0.346 nan 8.310 nan 0.000 0.450 6 c N 3.916 122.084 118.600 -0.720 0.000 2.383 6 c HA 0.568 5.138 4.570 0.000 0.000 0.350 6 c C -0.486 173.529 174.090 -0.126 0.000 1.173 6 c CA 0.061 56.240 56.329 -0.249 0.000 1.645 6 c CB -1.402 41.078 42.510 -0.050 0.000 2.221 6 c HN 0.686 nan 8.230 nan 0.000 0.528 7 Q N 6.017 125.670 119.800 -0.245 0.000 2.322 7 Q HA 0.644 4.984 4.340 0.000 0.000 0.265 7 Q C -0.714 174.870 176.000 -0.693 0.000 0.985 7 Q CA -0.202 55.380 55.803 -0.368 0.000 0.849 7 Q CB 2.040 30.695 28.738 -0.139 0.000 1.274 7 Q HN 0.755 nan 8.270 nan 0.000 0.449 8 I N 0.685 120.420 120.570 -1.391 0.000 2.569 8 I HA 0.390 4.560 4.170 0.000 0.000 0.290 8 I C 0.625 176.323 176.117 -0.699 0.000 1.088 8 I CA -1.108 59.595 61.300 -0.995 0.000 1.047 8 I CB 2.308 39.590 38.000 -1.197 0.000 1.237 8 I HN 0.633 nan 8.210 nan 0.000 0.421 9 G N 2.692 111.322 108.800 -0.284 0.000 2.690 9 G HA2 0.408 4.368 3.960 0.000 0.000 0.239 9 G HA3 0.408 4.368 3.960 0.000 0.000 0.239 9 G C -0.272 174.556 174.900 -0.120 0.000 1.233 9 G CA 0.359 45.426 45.100 -0.055 0.000 0.847 9 G HN 0.678 nan 8.290 nan 0.000 0.588 10 T N -2.505 112.134 114.554 0.141 0.000 3.247 10 T HA 0.365 4.715 4.350 0.000 0.000 0.395 10 T C -0.012 174.852 174.700 0.272 0.000 1.772 10 T CA 0.293 62.519 62.100 0.209 0.000 1.117 10 T CB 0.330 69.309 68.868 0.185 0.000 1.626 10 T HN 1.534 nan 8.240 nan 0.000 0.481 11 S N 3.084 118.967 115.700 0.304 0.000 2.902 11 S HA 0.441 4.911 4.470 0.000 0.000 0.250 11 S C -0.312 174.446 174.600 0.263 0.000 1.046 11 S CA -0.631 57.713 58.200 0.240 0.000 1.069 11 S CB -0.272 63.047 63.200 0.199 0.000 0.967 11 S HN 0.608 nan 8.310 nan 0.000 0.530 12 F N 3.248 123.271 119.950 0.122 0.000 2.380 12 F HA 0.777 5.304 4.527 0.000 0.000 0.321 12 F C 0.263 176.121 175.800 0.096 0.000 1.103 12 F CA 0.570 58.631 58.000 0.101 0.000 1.067 12 F CB 1.702 40.751 39.000 0.082 0.000 1.265 12 F HN 0.386 nan 8.300 nan 0.000 0.517 13 T N -0.863 113.330 114.554 -0.602 0.000 2.733 13 T HA 0.493 4.844 4.350 0.000 0.000 0.312 13 T C -0.011 174.380 174.700 -0.514 0.000 1.590 13 T CA -0.441 61.457 62.100 -0.336 0.000 1.005 13 T CB 0.739 69.521 68.868 -0.143 0.000 1.528 13 T HN 1.678 nan 8.240 nan 0.000 0.496 14 G N 0.104 108.799 108.800 -0.175 0.000 2.147 14 G HA2 -0.130 3.831 3.960 0.000 0.000 0.244 14 G HA3 -0.130 3.831 3.960 0.000 0.000 0.244 14 G C -0.023 174.905 174.900 0.048 0.000 1.005 14 G CA 0.077 45.131 45.100 -0.077 0.000 0.713 14 G HN 1.392 nan 8.290 nan 0.000 0.515 15 L N 0.816 122.127 121.223 0.146 0.000 2.540 15 L HA 0.610 4.950 4.340 0.000 0.000 0.276 15 L C 0.204 177.275 176.870 0.336 0.000 1.212 15 L CA 0.441 55.503 54.840 0.370 0.000 0.893 15 L CB 0.860 43.142 42.059 0.371 0.000 1.138 15 L HN 0.335 nan 8.230 nan 0.000 0.491 19 K N 0.420 120.774 120.400 -0.078 0.000 2.487 19 K HA 0.223 4.543 4.320 0.000 0.000 0.192 19 K C 0.968 177.721 176.600 0.254 0.000 1.027 19 K CA 0.453 56.678 56.287 -0.104 0.000 1.054 19 K CB 0.057 32.166 32.500 -0.651 0.000 0.824 19 K HN 0.330 nan 8.250 nan 0.000 0.510 20 Y N 0.932 121.296 120.300 0.107 0.000 2.466 20 Y HA 0.074 4.624 4.550 0.000 0.000 0.272 20 Y C 0.500 176.474 175.900 0.123 0.000 1.169 20 Y CA -0.440 57.728 58.100 0.113 0.000 1.285 20 Y CB 0.424 38.629 38.460 -0.425 0.000 1.078 20 Y HN -0.310 nan 8.280 nan 0.000 0.523 21 V N 0.755 120.732 119.914 0.106 0.000 3.061 21 V HA 0.271 4.391 4.120 0.000 0.000 0.306 21 V C 0.832 176.976 176.094 0.082 0.000 1.118 21 V CA 1.509 63.875 62.300 0.110 0.000 1.231 21 V CB 0.069 31.928 31.823 0.059 0.000 0.956 21 V HN 0.678 nan 8.190 nan 0.000 0.499 22 G N 3.849 112.695 108.800 0.077 0.000 2.352 22 G HA2 -0.043 3.917 3.960 0.000 0.000 0.324 22 G HA3 -0.043 3.917 3.960 0.000 0.000 0.324 22 G C -0.473 174.368 174.900 -0.097 0.000 1.249 22 G CA -0.264 44.803 45.100 -0.056 0.000 1.053 22 G HN 0.811 nan 8.290 nan 0.000 0.492 23 T N 0.959 115.331 114.554 -0.303 0.000 2.788 23 T HA 0.544 4.894 4.350 0.000 0.000 0.296 23 T C -1.018 173.246 174.700 -0.726 0.000 1.009 23 T CA 0.113 61.936 62.100 -0.461 0.000 0.949 23 T CB 0.668 69.172 68.868 -0.607 0.000 0.946 23 T HN 0.483 nan 8.240 nan 0.000 0.453 24 W N 3.224 124.271 121.300 -0.422 0.000 2.329 24 W HA 0.510 5.171 4.660 0.000 0.000 0.312 24 W C -0.652 175.705 176.519 -0.270 0.000 1.054 24 W CA -0.990 56.103 57.345 -0.420 0.000 1.245 24 W CB 0.626 29.900 29.460 -0.311 0.000 1.255 24 W HN 0.574 nan 8.180 nan 0.000 0.436 25 Y N 1.443 121.860 120.300 0.194 0.000 2.304 25 Y HA 0.123 4.673 4.550 0.000 0.000 0.328 25 Y C 0.713 176.725 175.900 0.188 0.000 1.123 25 Y CA -1.275 56.940 58.100 0.192 0.000 1.218 25 Y CB 0.751 39.274 38.460 0.106 0.000 1.207 25 Y HN 0.379 nan 8.280 nan 0.000 0.495 26 E N 4.022 124.414 120.200 0.320 0.000 2.070 26 E HA 0.162 4.512 4.350 0.000 0.000 0.282 26 E C -0.080 176.621 176.600 0.168 0.000 1.104 26 E CA 0.030 56.582 56.400 0.254 0.000 0.876 26 E CB 0.155 29.985 29.700 0.216 0.000 1.055 26 E HN 0.808 nan 8.360 nan 0.000 0.401 27 L N 4.154 125.465 121.223 0.147 0.000 2.354 27 L HA 0.217 4.557 4.340 0.000 0.000 0.212 27 L C -0.077 176.576 176.870 -0.361 0.000 1.091 27 L CA 0.266 55.037 54.840 -0.115 0.000 0.828 27 L CB 0.110 42.036 42.059 -0.221 0.000 0.973 27 L HN 0.458 nan 8.230 nan 0.000 0.461 28 F N -0.478 119.560 119.950 0.146 0.000 2.626 28 F HA 0.592 5.119 4.527 0.000 0.000 0.311 28 F C -0.154 175.763 175.800 0.195 0.000 1.088 28 F CA -1.079 57.012 58.000 0.152 0.000 0.949 28 F CB 1.619 40.717 39.000 0.164 0.000 1.322 28 F HN -0.149 nan 8.300 nan 0.000 0.461 29 R N -1.007 119.686 120.500 0.321 0.000 2.663 29 R HA 0.597 4.937 4.340 0.000 0.000 0.267 29 R C -1.776 174.573 176.300 0.082 0.000 1.038 29 R CA -0.905 55.317 56.100 0.204 0.000 0.886 29 R CB 1.339 31.821 30.300 0.303 0.000 1.249 29 R HN 0.485 nan 8.270 nan 0.000 0.463 30 T N 3.834 118.346 114.554 -0.070 0.000 2.834 30 T HA 0.210 4.560 4.350 0.000 0.000 0.298 30 T C -2.269 172.420 174.700 -0.018 0.000 0.966 30 T CA -0.643 61.426 62.100 -0.052 0.000 1.141 30 T CB 0.785 69.586 68.868 -0.111 0.000 0.905 30 T HN 0.379 nan 8.240 nan 0.000 0.535 31 P HA 0.123 nan 4.420 nan 0.000 0.265 31 P C -0.315 176.996 177.300 0.019 0.000 1.193 31 P CA -0.098 63.017 63.100 0.025 0.000 0.765 31 P CB 0.413 32.123 31.700 0.017 0.000 0.823 32 N N -0.397 118.322 118.700 0.031 0.000 3.043 32 N HA 0.073 4.813 4.740 0.000 0.000 0.243 32 N C 0.312 175.834 175.510 0.021 0.000 1.347 32 N CA -0.596 52.474 53.050 0.033 0.000 0.896 32 N CB 0.743 39.270 38.487 0.066 0.000 1.501 32 N HN 0.267 nan 8.380 nan 0.000 0.504 33 S N 0.836 116.541 115.700 0.009 0.000 2.472 33 S HA -0.234 4.236 4.470 0.000 0.000 0.213 33 S C 0.415 174.998 174.600 -0.029 0.000 1.064 33 S CA 1.627 59.817 58.200 -0.017 0.000 1.144 33 S CB -1.585 61.607 63.200 -0.013 0.000 1.085 33 S HN 0.864 nan 8.310 nan 0.000 0.405 34 D N 1.251 121.655 120.400 0.005 0.000 2.389 34 D HA 0.253 4.894 4.640 0.000 0.000 0.278 34 D C 0.208 176.549 176.300 0.068 0.000 1.398 34 D CA 0.616 54.626 54.000 0.017 0.000 1.090 34 D CB -0.286 40.555 40.800 0.069 0.000 1.108 34 D HN 0.800 nan 8.370 nan 0.000 0.532 35 E N 0.979 121.127 120.200 -0.088 0.000 2.570 35 E HA -0.170 4.180 4.350 0.000 0.000 0.249 35 E C 0.703 177.166 176.600 -0.228 0.000 0.562 35 E CA 0.020 56.403 56.400 -0.029 0.000 1.134 35 E CB -1.054 28.802 29.700 0.260 0.000 3.854 35 E HN 0.372 nan 8.360 nan 0.000 0.490 36 E N 0.670 120.703 120.200 -0.279 0.000 2.058 36 E HA -0.209 4.141 4.350 0.000 0.000 0.194 36 E C 0.941 177.361 176.600 -0.301 0.000 0.997 36 E CA 1.758 58.022 56.400 -0.225 0.000 0.801 36 E CB 0.077 29.667 29.700 -0.184 0.000 0.746 36 E HN 0.285 nan 8.360 nan 0.000 0.450 37 D N 0.041 120.127 120.400 -0.523 0.000 2.077 37 D HA -0.105 4.535 4.640 0.000 0.000 0.197 37 D C 0.198 176.277 176.300 -0.367 0.000 0.983 37 D CA 0.571 54.283 54.000 -0.481 0.000 0.841 37 D CB -0.464 39.990 40.800 -0.577 0.000 0.992 37 D HN 0.002 nan 8.370 nan 0.000 0.450 38 F N 0.585 120.453 119.950 -0.136 0.000 2.460 38 F HA 0.030 4.557 4.527 0.000 0.000 0.413 38 F C 1.815 177.547 175.800 -0.113 0.000 0.967 38 F CA 0.386 58.300 58.000 -0.144 0.000 1.122 38 F CB -0.525 38.416 39.000 -0.098 0.000 0.927 38 F HN -0.119 nan 8.300 nan 0.000 0.527 39 T N 0.245 114.808 114.554 0.015 0.000 3.211 39 T HA 0.098 4.449 4.350 0.000 0.000 0.261 39 T C 1.070 175.720 174.700 -0.083 0.000 0.880 39 T CA 0.369 62.444 62.100 -0.042 0.000 0.903 39 T CB -0.275 68.537 68.868 -0.093 0.000 1.264 39 T HN 0.548 nan 8.240 nan 0.000 0.532 40 N N -0.117 118.503 118.700 -0.134 0.000 2.280 40 N HA 0.350 5.091 4.740 0.000 0.000 0.192 40 N C -0.476 174.993 175.510 -0.068 0.000 1.109 40 N CA -0.046 52.859 53.050 -0.241 0.000 0.855 40 N CB 0.918 38.881 38.487 -0.874 0.000 0.974 40 N HN 0.257 nan 8.380 nan 0.000 0.482 41 c N 0.786 119.394 118.600 0.014 0.000 3.097 41 c HA 0.259 4.830 4.570 0.000 0.000 0.422 41 c C -1.889 172.205 174.090 0.006 0.000 0.999 41 c CA -0.661 55.712 56.329 0.073 0.000 1.235 41 c CB 0.476 43.094 42.510 0.180 0.000 1.615 41 c HN 0.261 nan 8.230 nan 0.000 0.553 42 E N 4.856 125.072 120.200 0.028 0.000 2.404 42 E HA 0.501 4.851 4.350 0.000 0.000 0.298 42 E C -1.687 174.970 176.600 0.095 0.000 0.908 42 E CA -0.291 56.079 56.400 -0.050 0.000 0.808 42 E CB 1.365 31.075 29.700 0.017 0.000 1.380 42 E HN 0.789 nan 8.360 nan 0.000 0.392 43 Y N 0.237 120.580 120.300 0.072 0.000 2.597 43 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 43 Y C -1.268 174.597 175.900 -0.059 0.000 1.097 43 Y CA -1.183 56.947 58.100 0.050 0.000 1.037 43 Y CB 1.593 40.099 38.460 0.077 0.000 1.305 43 Y HN 0.103 nan 8.280 nan 0.000 0.463 44 D N 1.518 122.090 120.400 0.287 0.000 2.362 44 D HA 0.383 5.023 4.640 0.000 0.000 0.247 44 D C -1.474 174.888 176.300 0.103 0.000 1.050 44 D CA -0.891 53.177 54.000 0.113 0.000 0.839 44 D CB 2.028 42.837 40.800 0.014 0.000 1.283 44 D HN 0.550 nan 8.370 nan 0.000 0.477 45 K N 2.045 122.420 120.400 -0.041 0.000 2.323 45 K HA 0.400 4.720 4.320 0.000 0.000 0.259 45 K C -1.691 174.810 176.600 -0.165 0.000 0.947 45 K CA -0.623 55.625 56.287 -0.065 0.000 0.819 45 K CB 0.644 33.103 32.500 -0.068 0.000 1.109 45 K HN 0.375 nan 8.250 nan 0.000 0.429 46 Y N 1.949 122.264 120.300 0.025 0.000 2.331 46 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 46 Y C -0.151 175.756 175.900 0.012 0.000 0.992 46 Y CA -0.481 57.642 58.100 0.037 0.000 1.121 46 Y CB 2.448 40.960 38.460 0.087 0.000 1.184 46 Y HN 0.476 nan 8.280 nan 0.000 0.469 47 T N 4.812 119.449 114.554 0.138 0.000 2.881 47 T HA 0.336 4.686 4.350 0.000 0.000 0.290 47 T C -1.460 173.295 174.700 0.092 0.000 1.000 47 T CA -0.630 61.519 62.100 0.082 0.000 0.978 47 T CB 1.089 69.981 68.868 0.039 0.000 0.997 47 T HN 0.387 nan 8.240 nan 0.000 0.443 48 L N 4.451 125.721 121.223 0.077 0.000 2.259 48 L HA 0.486 4.826 4.340 0.000 0.000 0.288 48 L C -0.391 176.515 176.870 0.061 0.000 1.051 48 L CA -0.344 54.544 54.840 0.080 0.000 0.824 48 L CB 0.055 42.159 42.059 0.075 0.000 1.206 48 L HN 0.467 nan 8.230 nan 0.000 0.429 49 D N 3.287 123.725 120.400 0.064 0.000 2.371 49 D HA 0.043 4.683 4.640 0.000 0.000 0.242 49 D C 0.607 176.936 176.300 0.047 0.000 1.218 49 D CA -0.114 53.916 54.000 0.050 0.000 0.945 49 D CB 0.768 41.599 40.800 0.052 0.000 1.137 49 D HN 0.609 nan 8.370 nan 0.000 0.464 50 E N -0.249 119.973 120.200 0.036 0.000 2.418 50 E HA -0.101 4.249 4.350 0.000 0.000 0.197 50 E C 0.709 177.329 176.600 0.034 0.000 1.026 50 E CA 0.187 56.606 56.400 0.032 0.000 0.862 50 E CB 0.088 29.802 29.700 0.023 0.000 0.799 50 E HN 0.323 nan 8.360 nan 0.000 0.518 51 N N -0.632 118.091 118.700 0.039 0.000 2.276 51 N HA 0.031 4.771 4.740 0.000 0.000 0.212 51 N C 1.060 176.599 175.510 0.048 0.000 1.127 51 N CA 0.731 53.804 53.050 0.039 0.000 0.834 51 N CB 0.729 39.239 38.487 0.038 0.000 1.014 51 N HN 0.138 nan 8.380 nan 0.000 0.491 52 G N -0.483 108.351 108.800 0.057 0.000 2.267 52 G HA2 -0.307 3.654 3.960 0.000 0.000 0.257 52 G HA3 -0.307 3.654 3.960 0.000 0.000 0.257 52 G C -0.088 174.873 174.900 0.102 0.000 0.998 52 G CA 0.310 45.455 45.100 0.074 0.000 0.620 52 G HN 0.322 nan 8.290 nan 0.000 0.529 53 V N 2.425 122.396 119.914 0.094 0.000 2.599 53 V HA 0.278 4.398 4.120 0.000 0.000 0.300 53 V C 1.191 177.362 176.094 0.128 0.000 1.034 53 V CA 0.291 62.659 62.300 0.114 0.000 1.115 53 V CB 1.146 33.027 31.823 0.096 0.000 0.934 53 V HN 0.331 nan 8.190 nan 0.000 0.485 54 I N 5.098 125.768 120.570 0.165 0.000 2.325 54 I HA 0.305 4.475 4.170 0.000 0.000 0.291 54 I C 0.247 176.451 176.117 0.145 0.000 1.019 54 I CA 0.040 61.440 61.300 0.166 0.000 1.302 54 I CB 1.074 39.186 38.000 0.187 0.000 1.401 54 I HN 0.677 nan 8.210 nan 0.000 0.485 55 Q N 4.921 124.788 119.800 0.112 0.000 2.274 55 Q HA 0.581 4.921 4.340 0.000 0.000 0.260 55 Q C -1.404 174.585 176.000 -0.018 0.000 0.974 55 Q CA -0.526 55.312 55.803 0.058 0.000 0.876 55 Q CB 2.785 31.550 28.738 0.044 0.000 1.297 55 Q HN 0.499 nan 8.270 nan 0.000 0.446 56 V N 2.936 122.784 119.914 -0.110 0.000 2.588 56 V HA 0.524 4.644 4.120 0.000 0.000 0.304 56 V C -1.145 174.806 176.094 -0.239 0.000 1.042 56 V CA -0.148 61.935 62.300 -0.361 0.000 0.877 56 V CB 2.289 33.732 31.823 -0.634 0.000 0.996 56 V HN 0.820 nan 8.190 nan 0.000 0.425 57 T N 4.867 119.282 114.554 -0.232 0.000 2.786 57 T HA 0.356 4.706 4.350 0.000 0.000 0.283 57 T C -0.433 174.192 174.700 -0.126 0.000 0.992 57 T CA -0.085 61.943 62.100 -0.120 0.000 0.954 57 T CB 1.232 70.083 68.868 -0.027 0.000 0.934 57 T HN 0.772 nan 8.240 nan 0.000 0.440 58 S N 3.390 118.999 115.700 -0.151 0.000 2.475 58 S HA 0.615 5.085 4.470 0.000 0.000 0.281 58 S C -0.470 173.973 174.600 -0.262 0.000 1.198 58 S CA -0.507 57.574 58.200 -0.199 0.000 1.063 58 S CB 0.350 63.418 63.200 -0.220 0.000 0.972 58 S HN 0.471 nan 8.310 nan 0.000 0.486 59 V N 4.262 123.925 119.914 -0.418 0.000 2.487 59 V HA 0.847 4.967 4.120 0.000 0.000 0.298 59 V C -0.132 175.588 176.094 -0.623 0.000 1.028 59 V CA -0.381 61.548 62.300 -0.618 0.000 0.860 59 V CB 1.354 32.577 31.823 -0.999 0.000 0.991 59 V HN 1.086 nan 8.190 nan 0.000 0.427 60 A N 4.527 127.075 122.820 -0.453 0.000 2.427 60 A HA 0.669 4.989 4.320 0.000 0.000 0.298 60 A C -1.560 175.860 177.584 -0.274 0.000 1.036 60 A CA -0.536 51.232 52.037 -0.449 0.000 0.701 60 A CB 1.115 19.547 19.000 -0.947 0.000 1.250 60 A HN 0.846 nan 8.150 nan 0.000 0.412 61 Y N 2.981 123.055 120.300 -0.376 0.000 2.556 61 Y HA 0.425 4.975 4.550 0.000 0.000 0.352 61 Y C 0.548 176.313 175.900 -0.226 0.000 1.006 61 Y CA 0.117 57.835 58.100 -0.636 0.000 1.277 61 Y CB 0.230 38.184 38.460 -0.843 0.000 1.136 61 Y HN 0.655 nan 8.280 nan 0.000 0.523 62 T N 6.086 120.308 114.554 -0.553 0.000 2.860 62 T HA 0.059 4.409 4.350 0.000 0.000 0.299 62 T C 1.010 175.224 174.700 -0.810 0.000 1.045 62 T CA -0.412 61.486 62.100 -0.337 0.000 1.071 62 T CB 0.627 69.428 68.868 -0.111 0.000 0.985 62 T HN 0.675 nan 8.240 nan 0.000 0.537 63 N N 0.990 119.400 118.700 -0.483 0.000 2.436 63 N HA -0.033 4.708 4.740 0.000 0.000 0.178 63 N C 1.289 176.655 175.510 -0.240 0.000 1.026 63 N CA 0.360 53.169 53.050 -0.401 0.000 0.880 63 N CB -0.183 38.163 38.487 -0.235 0.000 1.061 63 N HN 0.614 nan 8.380 nan 0.000 0.434 64 S N 0.607 116.194 115.700 -0.190 0.000 3.864 64 S HA 0.342 4.813 4.470 0.000 0.000 0.202 64 S C 0.749 175.294 174.600 -0.092 0.000 1.402 64 S CA -0.177 57.954 58.200 -0.115 0.000 1.072 64 S CB -0.808 62.330 63.200 -0.104 0.000 1.383 64 S HN 0.346 nan 8.310 nan 0.000 0.458 65 I N -0.135 120.379 120.570 -0.094 0.000 3.225 65 I HA -0.125 4.045 4.170 0.000 0.000 0.382 65 I C -0.112 175.991 176.117 -0.024 0.000 0.780 65 I CA -0.275 60.998 61.300 -0.045 0.000 0.981 65 I CB 0.133 38.109 38.000 -0.040 0.000 3.547 65 I HN 0.471 nan 8.210 nan 0.000 0.963 66 R N 0.736 121.197 120.500 -0.065 0.000 3.013 66 R HA -0.178 4.162 4.340 0.000 0.000 0.232 66 R C -0.156 176.292 176.300 0.247 0.000 0.854 66 R CA 1.075 57.235 56.100 0.101 0.000 0.580 66 R CB -2.954 27.470 30.300 0.206 0.000 1.030 66 R HN 0.487 nan 8.270 nan 0.000 0.489 67 G N -0.897 107.959 108.800 0.092 0.000 3.135 67 G HA2 0.747 4.708 3.960 0.000 0.000 0.278 67 G HA3 0.747 4.708 3.960 0.000 0.000 0.278 67 G C -1.380 173.633 174.900 0.188 0.000 1.302 67 G CA -1.030 44.234 45.100 0.273 0.000 0.880 67 G HN 0.094 nan 8.290 nan 0.000 0.574 68 F N 0.132 120.210 119.950 0.212 0.000 2.540 68 F HA 0.516 5.043 4.527 0.000 0.000 0.317 68 F C -0.059 175.752 175.800 0.018 0.000 1.104 68 F CA -0.926 57.154 58.000 0.133 0.000 0.913 68 F CB 2.344 41.461 39.000 0.194 0.000 1.170 68 F HN 0.061 nan 8.300 nan 0.000 0.450 69 I N 2.157 122.756 120.570 0.049 0.000 2.331 69 I HA 0.321 4.491 4.170 0.000 0.000 0.292 69 I C -0.122 175.941 176.117 -0.090 0.000 0.998 69 I CA -0.193 61.087 61.300 -0.033 0.000 1.267 69 I CB 1.002 38.915 38.000 -0.145 0.000 1.386 69 I HN 0.480 nan 8.210 nan 0.000 0.476 70 T N 4.884 119.423 114.554 -0.024 0.000 2.815 70 T HA 0.369 4.719 4.350 0.000 0.000 0.289 70 T C -0.226 174.455 174.700 -0.031 0.000 1.000 70 T CA -0.280 61.795 62.100 -0.041 0.000 0.958 70 T CB 1.255 70.174 68.868 0.085 0.000 0.944 70 T HN 0.681 nan 8.240 nan 0.000 0.442 71 S N 2.599 118.257 115.700 -0.071 0.000 2.542 71 S HA 0.816 5.286 4.470 0.000 0.000 0.293 71 S C -0.589 173.982 174.600 -0.049 0.000 1.089 71 S CA -0.431 57.740 58.200 -0.048 0.000 0.961 71 S CB 1.592 64.753 63.200 -0.065 0.000 1.062 71 S HN 0.618 nan 8.310 nan 0.000 0.483 72 T N 1.994 116.537 114.554 -0.019 0.000 2.916 72 T HA 0.884 5.234 4.350 0.000 0.000 0.292 72 T C -0.167 174.534 174.700 0.001 0.000 1.055 72 T CA -0.449 61.640 62.100 -0.019 0.000 1.009 72 T CB 1.645 70.516 68.868 0.006 0.000 1.118 72 T HN 0.988 nan 8.240 nan 0.000 0.497 73 G N 0.592 109.387 108.800 -0.008 0.000 2.601 73 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 73 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 73 G C -0.932 173.984 174.900 0.027 0.000 1.456 73 G CA -0.614 44.500 45.100 0.023 0.000 0.804 73 G HN 0.853 nan 8.290 nan 0.000 0.499 74 T N -2.248 112.338 114.554 0.054 0.000 2.918 74 T HA 0.650 5.000 4.350 0.000 0.000 0.286 74 T C -0.323 174.435 174.700 0.097 0.000 1.026 74 T CA -0.673 61.475 62.100 0.080 0.000 1.031 74 T CB 1.807 70.735 68.868 0.099 0.000 1.046 74 T HN 1.688 nan 8.240 nan 0.000 0.479 75 V N 3.897 123.905 119.914 0.157 0.000 2.270 75 V HA 0.423 4.544 4.120 0.000 0.000 0.263 75 V C -1.467 174.765 176.094 0.230 0.000 1.066 75 V CA -2.108 60.321 62.300 0.214 0.000 0.857 75 V CB 0.653 32.624 31.823 0.247 0.000 1.099 75 V HN 0.863 nan 8.190 nan 0.000 0.476 76 P HA 0.006 nan 4.420 nan 0.000 0.226 76 P C 0.409 177.784 177.300 0.125 0.000 1.153 76 P CA 1.293 64.463 63.100 0.117 0.000 0.777 76 P CB 0.302 32.024 31.700 0.037 0.000 0.794 77 S N -1.599 114.220 115.700 0.199 0.000 2.636 77 S HA 0.619 5.089 4.470 0.000 0.000 0.268 77 S C -2.258 172.571 174.600 0.381 0.000 1.159 77 S CA -0.820 57.474 58.200 0.157 0.000 0.815 77 S CB 0.897 64.122 63.200 0.042 0.000 1.130 77 S HN 0.284 nan 8.310 nan 0.000 0.471 78 W N -0.003 121.315 121.300 0.031 0.000 4.294 78 W HA 0.589 5.249 4.660 0.000 0.000 0.266 78 W C -1.125 175.406 176.519 0.021 0.000 1.296 78 W CA -0.397 56.976 57.345 0.046 0.000 1.302 78 W CB -0.244 29.262 29.460 0.077 0.000 1.188 78 W HN 0.762 nan 8.180 nan 0.000 0.519 79 T N 1.370 116.068 114.554 0.240 0.000 2.914 79 T HA 0.086 4.436 4.350 0.000 0.000 0.313 79 T C 0.816 175.653 174.700 0.228 0.000 1.137 79 T CA 0.315 62.493 62.100 0.129 0.000 0.946 79 T CB 0.609 69.506 68.868 0.048 0.000 1.558 79 T HN 0.612 nan 8.240 nan 0.000 0.565 80 E N 1.355 121.638 120.200 0.138 0.000 2.153 80 E HA -0.117 4.234 4.350 0.000 0.000 0.194 80 E C 0.443 177.158 176.600 0.191 0.000 0.988 80 E CA 1.277 57.760 56.400 0.140 0.000 0.811 80 E CB -0.030 29.715 29.700 0.076 0.000 0.746 80 E HN 0.689 nan 8.360 nan 0.000 0.466 81 D N -2.008 118.514 120.400 0.204 0.000 3.118 81 D HA 0.131 4.771 4.640 0.000 0.000 0.352 81 D C -0.686 175.697 176.300 0.139 0.000 1.498 81 D CA -0.351 53.820 54.000 0.286 0.000 0.759 81 D CB -0.298 40.700 40.800 0.330 0.000 1.251 81 D HN -0.152 nan 8.370 nan 0.000 0.504 82 T N 0.441 115.053 114.554 0.096 0.000 2.923 82 T HA 0.645 4.995 4.350 0.000 0.000 0.311 82 T C -1.531 173.237 174.700 0.114 0.000 1.183 82 T CA -0.748 61.288 62.100 -0.106 0.000 1.020 82 T CB 1.448 70.142 68.868 -0.289 0.000 1.165 82 T HN 0.181 nan 8.240 nan 0.000 0.482 83 F N 0.039 119.927 119.950 -0.105 0.000 2.591 83 F HA 0.862 5.389 4.527 0.000 0.000 0.309 83 F C -1.239 174.580 175.800 0.032 0.000 1.098 83 F CA -1.127 56.872 58.000 -0.003 0.000 0.937 83 F CB 1.115 40.044 39.000 -0.119 0.000 1.250 83 F HN 0.264 nan 8.300 nan 0.000 0.447 84 D N 2.907 123.441 120.400 0.223 0.000 2.272 84 D HA 0.613 5.253 4.640 0.000 0.000 0.247 84 D C -0.528 175.902 176.300 0.217 0.000 0.990 84 D CA -0.257 53.811 54.000 0.114 0.000 0.931 84 D CB 2.111 42.931 40.800 0.032 0.000 1.195 84 D HN 0.432 nan 8.370 nan 0.000 0.477 85 I N 0.725 121.390 120.570 0.159 0.000 2.509 85 I HA 0.640 4.810 4.170 0.000 0.000 0.293 85 I C -0.332 175.775 176.117 -0.016 0.000 1.020 85 I CA -0.921 60.458 61.300 0.132 0.000 1.088 85 I CB 1.253 39.369 38.000 0.194 0.000 1.267 85 I HN 0.386 nan 8.210 nan 0.000 0.430 86 A N 4.981 127.742 122.820 -0.098 0.000 2.355 86 A HA 0.799 5.119 4.320 0.000 0.000 0.324 86 A C -0.918 176.508 177.584 -0.264 0.000 1.117 86 A CA -0.381 51.432 52.037 -0.373 0.000 0.785 86 A CB 0.646 19.317 19.000 -0.550 0.000 1.254 86 A HN 0.575 nan 8.150 nan 0.000 0.453 95 S N 2.040 117.704 115.700 -0.060 0.000 2.565 95 S HA 0.788 5.258 4.470 0.000 0.000 0.290 95 S C -0.687 173.753 174.600 -0.267 0.000 1.150 95 S CA -0.353 57.751 58.200 -0.160 0.000 1.058 95 S CB 1.679 64.785 63.200 -0.157 0.000 1.032 95 S HN 0.291 nan 8.310 nan 0.000 0.510 96 T N 2.737 117.031 114.554 -0.433 0.000 2.823 96 T HA 0.555 4.905 4.350 0.000 0.000 0.279 96 T C -1.454 172.796 174.700 -0.749 0.000 0.998 96 T CA -0.195 61.625 62.100 -0.466 0.000 0.994 96 T CB 0.344 68.996 68.868 -0.360 0.000 0.960 96 T HN 0.614 nan 8.240 nan 0.000 0.448 97 Y N 1.146 121.070 120.300 -0.626 0.000 2.462 97 Y HA 0.627 5.177 4.550 0.000 0.000 0.346 97 Y C -0.237 175.191 175.900 -0.787 0.000 0.976 97 Y CA -1.262 56.446 58.100 -0.655 0.000 1.044 97 Y CB 1.267 39.109 38.460 -1.029 0.000 1.230 97 Y HN 0.571 nan 8.280 nan 0.000 0.455 101 G N -0.381 108.168 108.800 -0.418 0.000 2.476 101 G HA2 0.554 4.515 3.960 0.000 0.000 0.309 101 G HA3 0.554 4.515 3.960 0.000 0.000 0.309 101 G C -1.238 173.289 174.900 -0.623 0.000 1.575 101 G CA 0.526 45.350 45.100 -0.459 0.000 0.913 101 G HN 0.255 nan 8.290 nan 0.000 0.623 102 T N -0.318 113.747 114.554 -0.814 0.000 2.830 102 T HA 0.530 4.880 4.350 0.000 0.000 0.322 102 T C -1.001 173.341 174.700 -0.597 0.000 1.501 102 T CA 0.245 61.741 62.100 -1.008 0.000 1.036 102 T CB 1.918 70.186 68.868 -0.999 0.000 1.379 102 T HN 0.800 nan 8.240 nan 0.000 0.493 103 D N 1.013 121.059 120.400 -0.590 0.000 2.501 103 D HA 0.120 4.760 4.640 0.000 0.000 0.224 103 D C 0.414 176.882 176.300 0.280 0.000 1.202 103 D CA -0.230 53.803 54.000 0.055 0.000 0.829 103 D CB -0.589 40.384 40.800 0.290 0.000 1.023 103 D HN 0.689 nan 8.370 nan 0.000 0.499 104 Y N 0.059 120.452 120.300 0.154 0.000 4.819 104 Y HA -0.301 4.249 4.550 0.000 0.000 0.230 104 Y C 0.366 176.540 175.900 0.457 0.000 1.009 104 Y CA 1.290 59.602 58.100 0.353 0.000 1.971 104 Y CB -2.258 36.340 38.460 0.230 0.000 1.587 104 Y HN 0.315 nan 8.280 nan 0.000 0.587 105 Q N -1.826 118.283 119.800 0.515 0.000 2.991 105 Q HA 0.286 4.627 4.340 0.000 0.000 0.255 105 Q C 0.440 176.646 176.000 0.344 0.000 0.683 105 Q CA 0.689 56.722 55.803 0.384 0.000 1.018 105 Q CB 1.079 29.906 28.738 0.149 0.000 1.503 105 Q HN 0.348 nan 8.270 nan 0.000 0.361 106 T N -1.400 113.413 114.554 0.431 0.000 3.869 106 T HA 0.027 4.378 4.350 0.000 0.000 0.331 106 T C -1.774 173.291 174.700 0.609 0.000 0.879 106 T CA 0.247 62.608 62.100 0.435 0.000 1.166 106 T CB 0.074 69.175 68.868 0.387 0.000 1.037 106 T HN 0.390 nan 8.240 nan 0.000 0.562 107 Y N 0.748 121.285 120.300 0.394 0.000 2.588 107 Y HA 0.840 5.390 4.550 0.000 0.000 0.343 107 Y C -0.726 175.285 175.900 0.185 0.000 1.065 107 Y CA -0.940 57.351 58.100 0.319 0.000 1.038 107 Y CB 1.697 40.132 38.460 -0.042 0.000 1.297 107 Y HN 0.045 nan 8.280 nan 0.000 0.467 108 S N 3.363 119.040 115.700 -0.038 0.000 2.446 108 S HA 0.435 4.905 4.470 0.000 0.000 0.230 108 S C -1.879 172.638 174.600 -0.139 0.000 1.051 108 S CA -0.540 57.395 58.200 -0.443 0.000 1.113 108 S CB -0.087 62.508 63.200 -1.009 0.000 1.184 108 S HN 1.127 nan 8.310 nan 0.000 0.435 109 I N 5.139 125.654 120.570 -0.091 0.000 2.291 109 I HA 0.741 4.911 4.170 0.000 0.000 0.290 109 I C -0.889 175.215 176.117 -0.021 0.000 1.050 109 I CA -0.161 61.174 61.300 0.058 0.000 1.245 109 I CB 0.946 39.048 38.000 0.169 0.000 1.405 109 I HN 0.355 nan 8.210 nan 0.000 0.478 110 V N 6.623 126.577 119.914 0.067 0.000 2.975 110 V HA 0.982 5.102 4.120 0.000 0.000 0.318 110 V C 0.211 176.408 176.094 0.172 0.000 1.077 110 V CA -0.111 62.246 62.300 0.094 0.000 1.000 110 V CB 1.563 33.470 31.823 0.141 0.000 1.066 110 V HN 1.057 nan 8.190 nan 0.000 0.452 111 A N 1.471 124.369 122.820 0.129 0.000 2.566 111 A HA 0.924 5.244 4.320 0.000 0.000 0.297 111 A C -0.366 177.297 177.584 0.132 0.000 1.059 111 A CA 0.181 52.176 52.037 -0.069 0.000 0.691 111 A CB 1.781 20.316 19.000 -0.776 0.000 1.282 111 A HN 1.354 nan 8.150 nan 0.000 0.401 112 G N -0.687 108.201 108.800 0.147 0.000 2.753 112 G HA2 0.585 4.546 3.960 0.000 0.000 0.303 112 G HA3 0.585 4.546 3.960 0.000 0.000 0.303 112 G C -0.877 173.997 174.900 -0.044 0.000 1.242 112 G CA 0.124 45.287 45.100 0.106 0.000 0.810 112 G HN 1.308 nan 8.290 nan 0.000 0.515 113 c N -0.987 117.619 118.600 0.009 0.000 2.973 113 c HA 0.876 5.446 4.570 0.000 0.000 0.329 113 c C -0.531 173.631 174.090 0.121 0.000 1.327 113 c CA -0.535 55.825 56.329 0.051 0.000 1.632 113 c CB 1.088 43.666 42.510 0.113 0.000 2.098 113 c HN 0.593 nan 8.230 nan 0.000 0.469 114 L N 1.933 123.212 121.223 0.093 0.000 2.409 114 L HA 0.435 4.775 4.340 0.000 0.000 0.272 114 L C -0.388 176.486 176.870 0.006 0.000 0.980 114 L CA 0.012 54.911 54.840 0.100 0.000 0.826 114 L CB 1.527 43.679 42.059 0.156 0.000 1.268 114 L HN 0.852 nan 8.230 nan 0.000 0.407 115 D N 1.661 122.056 120.400 -0.008 0.000 3.935 115 D HA -0.274 4.367 4.640 0.000 0.000 0.149 115 D C 0.262 176.445 176.300 -0.195 0.000 0.932 115 D CA 1.399 55.361 54.000 -0.064 0.000 1.083 115 D CB -0.290 40.481 40.800 -0.049 0.000 0.549 115 D HN 0.658 nan 8.370 nan 0.000 0.577 116 N N 0.590 119.133 118.700 -0.262 0.000 2.236 116 N HA 0.113 4.853 4.740 0.000 0.000 0.196 116 N C -0.506 174.617 175.510 -0.645 0.000 1.114 116 N CA 0.098 52.842 53.050 -0.509 0.000 0.859 116 N CB 0.268 38.581 38.487 -0.289 0.000 0.982 116 N HN 0.218 nan 8.380 nan 0.000 0.493 117 D N -0.136 120.049 120.400 -0.357 0.000 2.551 117 D HA 0.033 4.674 4.640 0.000 0.000 0.223 117 D C 0.211 176.444 176.300 -0.111 0.000 1.144 117 D CA -0.044 53.838 54.000 -0.197 0.000 1.025 117 D CB -0.299 40.454 40.800 -0.077 0.000 1.085 117 D HN 0.315 nan 8.370 nan 0.000 0.506 118 Y N 0.560 120.876 120.300 0.026 0.000 2.571 118 Y HA -0.106 4.445 4.550 0.000 0.000 0.294 118 Y C 2.552 178.509 175.900 0.095 0.000 1.141 118 Y CA 0.062 58.184 58.100 0.036 0.000 1.308 118 Y CB 0.231 38.703 38.460 0.020 0.000 1.002 118 Y HN 0.287 nan 8.280 nan 0.000 0.551 119 S N 0.271 116.076 115.700 0.175 0.000 2.368 119 S HA -0.098 4.373 4.470 0.000 0.000 0.224 119 S C 1.205 175.860 174.600 0.092 0.000 1.029 119 S CA 0.540 58.803 58.200 0.104 0.000 0.988 119 S CB -0.035 63.190 63.200 0.042 0.000 0.838 119 S HN 0.089 nan 8.310 nan 0.000 0.462 120 R N 2.020 122.587 120.500 0.111 0.000 2.196 120 R HA 0.249 4.589 4.340 0.000 0.000 0.340 120 R C -1.018 175.404 176.300 0.203 0.000 1.043 120 R CA -0.121 56.038 56.100 0.098 0.000 0.883 120 R CB -0.089 30.238 30.300 0.045 0.000 1.078 120 R HN 0.599 nan 8.270 nan 0.000 0.462 121 H N 3.770 122.823 119.070 -0.028 0.000 2.511 121 H HA 0.322 4.878 4.556 0.000 0.000 0.346 121 H C -0.225 175.028 175.328 -0.125 0.000 1.128 121 H CA -0.764 55.234 56.048 -0.083 0.000 1.342 121 H CB 1.506 31.232 29.762 -0.059 0.000 1.470 121 H HN 0.109 nan 8.280 nan 0.000 0.546 122 L N 3.577 124.658 121.223 -0.236 0.000 2.381 122 L HA 0.292 4.632 4.340 0.000 0.000 0.274 122 L C -0.847 175.515 176.870 -0.847 0.000 0.988 122 L CA -0.581 53.940 54.840 -0.533 0.000 0.824 122 L CB 0.965 42.526 42.059 -0.831 0.000 1.263 122 L HN 0.657 nan 8.230 nan 0.000 0.410 123 Y N 1.528 121.441 120.300 -0.645 0.000 2.387 123 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 123 Y C -0.258 175.369 175.900 -0.455 0.000 1.067 123 Y CA -0.561 57.290 58.100 -0.414 0.000 1.114 123 Y CB 2.309 40.670 38.460 -0.164 0.000 1.208 123 Y HN 0.431 nan 8.280 nan 0.000 0.458 124 W N 4.619 126.040 121.300 0.202 0.000 2.554 124 W HA 0.412 5.072 4.660 0.000 0.000 0.324 124 W C -1.561 175.081 176.519 0.205 0.000 1.018 124 W CA -1.098 56.358 57.345 0.186 0.000 1.243 124 W CB 1.617 31.148 29.460 0.118 0.000 1.345 124 W HN 0.285 nan 8.180 nan 0.000 0.441 125 I N 3.072 123.920 120.570 0.464 0.000 2.331 125 I HA 0.530 4.701 4.170 0.000 0.000 0.292 125 I C 0.436 176.849 176.117 0.493 0.000 0.998 125 I CA -0.236 61.343 61.300 0.465 0.000 1.267 125 I CB 1.068 39.376 38.000 0.513 0.000 1.386 125 I HN 0.354 nan 8.210 nan 0.000 0.476 126 A N 4.150 127.240 122.820 0.450 0.000 2.430 126 A HA 0.958 5.278 4.320 0.000 0.000 0.300 126 A C -0.617 177.341 177.584 0.623 0.000 1.124 126 A CA -0.491 51.807 52.037 0.435 0.000 0.766 126 A CB 1.983 21.149 19.000 0.278 0.000 1.328 126 A HN 0.568 nan 8.150 nan 0.000 0.424 127 S N -1.892 114.162 115.700 0.589 0.000 2.588 127 S HA 0.471 4.941 4.470 0.000 0.000 0.269 127 S C -0.211 174.433 174.600 0.072 0.000 1.157 127 S CA -0.496 58.019 58.200 0.525 0.000 0.824 127 S CB 0.805 64.309 63.200 0.508 0.000 1.126 127 S HN 0.682 nan 8.310 nan 0.000 0.464 128 H N 0.858 119.862 119.070 -0.110 0.000 2.482 128 H HA 0.273 4.829 4.556 0.000 0.000 0.286 128 H C 0.613 175.956 175.328 0.024 0.000 1.017 128 H CA 0.748 56.583 56.048 -0.355 0.000 1.322 128 H CB 0.248 29.713 29.762 -0.495 0.000 1.426 128 H HN 0.529 nan 8.280 nan 0.000 0.546 129 E N 0.311 120.661 120.200 0.251 0.000 2.869 129 E HA 0.053 4.403 4.350 0.000 0.000 0.258 129 E C 1.093 177.848 176.600 0.258 0.000 1.354 129 E CA 0.276 56.814 56.400 0.230 0.000 1.065 129 E CB 0.319 30.134 29.700 0.192 0.000 1.215 129 E HN 0.256 nan 8.360 nan 0.000 0.659 130 T N -3.134 111.453 114.554 0.054 0.000 3.174 130 T HA 0.286 4.636 4.350 0.000 0.000 0.269 130 T C 0.104 174.744 174.700 -0.099 0.000 1.017 130 T CA -0.277 61.754 62.100 -0.115 0.000 0.899 130 T CB -0.260 68.447 68.868 -0.268 0.000 1.077 130 T HN 0.360 nan 8.240 nan 0.000 0.552 131 S N 0.139 115.805 115.700 -0.056 0.000 2.622 131 S HA 0.639 5.109 4.470 0.000 0.000 0.275 131 S C -1.676 172.967 174.600 0.071 0.000 1.112 131 S CA -1.120 57.033 58.200 -0.078 0.000 0.837 131 S CB 0.354 63.552 63.200 -0.003 0.000 1.082 131 S HN 0.028 nan 8.310 nan 0.000 0.456 132 F N 2.405 122.478 119.950 0.206 0.000 2.399 132 F HA 0.519 5.046 4.527 0.000 0.000 0.334 132 F C 0.667 176.540 175.800 0.122 0.000 1.097 132 F CA -1.073 57.033 58.000 0.177 0.000 1.076 132 F CB 0.963 40.077 39.000 0.190 0.000 1.162 132 F HN 0.746 nan 8.300 nan 0.000 0.495 133 D N 0.651 121.232 120.400 0.301 0.000 2.283 133 D HA 0.075 4.715 4.640 0.000 0.000 0.248 133 D C 0.594 176.971 176.300 0.127 0.000 1.072 133 D CA -0.446 53.657 54.000 0.171 0.000 0.929 133 D CB 0.665 41.540 40.800 0.125 0.000 1.182 133 D HN 0.447 nan 8.370 nan 0.000 0.433 134 D N 0.875 121.329 120.400 0.091 0.000 2.254 134 D HA -0.255 4.385 4.640 0.000 0.000 0.201 134 D C 1.713 178.019 176.300 0.011 0.000 0.998 134 D CA 1.780 55.812 54.000 0.053 0.000 0.885 134 D CB 0.022 40.847 40.800 0.041 0.000 0.915 134 D HN 0.611 nan 8.370 nan 0.000 0.460 135 A N 0.994 123.822 122.820 0.012 0.000 1.835 135 A HA -0.189 4.131 4.320 0.000 0.000 0.215 135 A C 2.464 179.998 177.584 -0.084 0.000 1.199 135 A CA 2.340 54.364 52.037 -0.021 0.000 0.615 135 A CB -1.095 17.907 19.000 0.003 0.000 0.838 135 A HN 0.188 nan 8.150 nan 0.000 0.444 136 T N 0.256 114.754 114.554 -0.094 0.000 2.580 136 T HA -0.221 4.129 4.350 0.000 0.000 0.265 136 T C 1.912 176.378 174.700 -0.391 0.000 1.063 136 T CA 1.754 63.696 62.100 -0.263 0.000 1.170 136 T CB -0.402 68.313 68.868 -0.254 0.000 0.863 136 T HN 0.472 nan 8.240 nan 0.000 0.418 137 K N 0.878 121.095 120.400 -0.305 0.000 2.148 137 K HA -0.275 4.046 4.320 0.000 0.000 0.213 137 K C 2.583 179.047 176.600 -0.226 0.000 1.050 137 K CA 1.581 57.718 56.287 -0.248 0.000 0.932 137 K CB -0.539 31.940 32.500 -0.035 0.000 0.717 137 K HN 0.382 nan 8.250 nan 0.000 0.462 138 A N 1.623 124.343 122.820 -0.168 0.000 1.859 138 A HA -0.277 4.043 4.320 0.000 0.000 0.217 138 A C 2.082 179.553 177.584 -0.187 0.000 1.198 138 A CA 2.247 54.200 52.037 -0.140 0.000 0.629 138 A CB -0.510 18.429 19.000 -0.101 0.000 0.830 138 A HN 0.198 nan 8.150 nan 0.000 0.446 139 K N -0.192 120.051 120.400 -0.261 0.000 2.026 139 K HA -0.078 4.242 4.320 0.000 0.000 0.208 139 K C 1.683 178.061 176.600 -0.370 0.000 1.048 139 K CA 1.879 57.968 56.287 -0.330 0.000 0.929 139 K CB -0.865 31.346 32.500 -0.481 0.000 0.713 139 K HN 0.204 nan 8.250 nan 0.000 0.439 140 V N 1.385 121.025 119.914 -0.456 0.000 2.469 140 V HA -0.263 3.858 4.120 0.000 0.000 0.251 140 V C 1.531 177.520 176.094 -0.175 0.000 1.064 140 V CA 2.255 64.357 62.300 -0.330 0.000 1.066 140 V CB -0.765 30.832 31.823 -0.375 0.000 0.667 140 V HN 0.392 nan 8.190 nan 0.000 0.461 141 N N -0.535 118.060 118.700 -0.176 0.000 2.376 141 N HA -0.072 4.669 4.740 0.000 0.000 0.177 141 N C 1.840 177.297 175.510 -0.089 0.000 1.024 141 N CA 0.675 53.654 53.050 -0.118 0.000 0.893 141 N CB -0.099 38.319 38.487 -0.116 0.000 0.980 141 N HN 0.581 nan 8.380 nan 0.000 0.439 142 E N 0.427 120.565 120.200 -0.103 0.000 2.077 142 E HA -0.131 4.219 4.350 0.000 0.000 0.193 142 E C 1.336 177.913 176.600 -0.039 0.000 0.989 142 E CA 1.019 57.375 56.400 -0.074 0.000 0.800 142 E CB 0.197 29.845 29.700 -0.087 0.000 0.746 142 E HN 0.091 nan 8.360 nan 0.000 0.452 143 V N 1.337 121.236 119.914 -0.025 0.000 2.346 143 V HA -0.202 3.918 4.120 0.000 0.000 0.244 143 V C 2.439 178.602 176.094 0.114 0.000 1.037 143 V CA 0.907 63.245 62.300 0.063 0.000 1.029 143 V CB -0.357 31.532 31.823 0.110 0.000 0.663 143 V HN 0.379 nan 8.190 nan 0.000 0.454 144 L N 0.256 121.520 121.223 0.068 0.000 2.131 144 L HA -0.138 4.202 4.340 0.000 0.000 0.210 144 L C 2.762 179.663 176.870 0.051 0.000 1.092 144 L CA 2.049 56.941 54.840 0.086 0.000 0.759 144 L CB -1.587 40.459 42.059 -0.022 0.000 0.903 144 L HN 0.398 nan 8.230 nan 0.000 0.435 145 A N 1.272 124.078 122.820 -0.024 0.000 1.882 145 A HA -0.239 4.081 4.320 0.000 0.000 0.220 145 A C -0.014 177.486 177.584 -0.139 0.000 1.253 145 A CA 2.417 54.410 52.037 -0.072 0.000 0.664 145 A CB -2.196 16.760 19.000 -0.074 0.000 0.838 145 A HN 0.309 nan 8.150 nan 0.000 0.460 146 P HA -0.179 nan 4.420 nan 0.000 0.219 146 P C 0.286 177.189 177.300 -0.663 0.000 1.145 146 P CA 1.469 64.285 63.100 -0.474 0.000 0.813 146 P CB -0.195 31.134 31.700 -0.618 0.000 0.771 147 Y N -2.823 117.454 120.300 -0.039 0.000 2.467 147 Y HA 0.275 4.825 4.550 0.000 0.000 0.250 147 Y C 0.415 176.257 175.900 -0.097 0.000 1.155 147 Y CA -0.463 57.606 58.100 -0.051 0.000 1.249 147 Y CB -0.982 37.453 38.460 -0.040 0.000 1.146 147 Y HN -0.101 nan 8.280 nan 0.000 0.524 148 N N 1.108 119.784 118.700 -0.041 0.000 2.806 148 N HA -0.127 4.613 4.740 0.000 0.000 0.248 148 N C -1.568 173.895 175.510 -0.079 0.000 1.081 148 N CA -0.135 52.881 53.050 -0.057 0.000 0.680 148 N CB -0.810 37.649 38.487 -0.046 0.000 0.941 148 N HN 0.027 nan 8.380 nan 0.000 0.554 149 L N 0.021 121.185 121.223 -0.098 0.000 2.376 149 L HA 0.743 5.083 4.340 0.000 0.000 0.258 149 L C 0.030 176.833 176.870 -0.111 0.000 1.013 149 L CA -0.348 54.402 54.840 -0.149 0.000 0.822 149 L CB 1.922 43.802 42.059 -0.299 0.000 1.388 149 L HN 0.141 nan 8.230 nan 0.000 0.413 150 S N 0.095 115.731 115.700 -0.107 0.000 2.570 150 S HA 0.381 4.851 4.470 0.000 0.000 0.270 150 S C 0.281 174.815 174.600 -0.109 0.000 1.149 150 S CA -0.470 57.673 58.200 -0.096 0.000 0.837 150 S CB 1.353 64.510 63.200 -0.072 0.000 1.124 150 S HN 0.460 nan 8.310 nan 0.000 0.465 151 L N 2.455 123.584 121.223 -0.155 0.000 2.261 151 L HA 0.024 4.365 4.340 0.000 0.000 0.216 151 L C 1.232 178.026 176.870 -0.127 0.000 1.114 151 L CA 2.398 57.076 54.840 -0.270 0.000 0.777 151 L CB -0.721 41.093 42.059 -0.409 0.000 0.910 151 L HN 0.868 nan 8.230 nan 0.000 0.440 152 D N -2.894 117.484 120.400 -0.038 0.000 2.427 152 D HA 0.101 4.741 4.640 0.000 0.000 0.224 152 D C 0.309 176.628 176.300 0.033 0.000 1.157 152 D CA -0.229 53.796 54.000 0.041 0.000 0.828 152 D CB -0.141 40.680 40.800 0.035 0.000 0.974 152 D HN 0.138 nan 8.370 nan 0.000 0.498 156 P HA 0.159 nan 4.420 nan 0.000 0.275 156 P C -0.629 176.536 177.300 -0.225 0.000 1.228 156 P CA -0.379 62.513 63.100 -0.346 0.000 0.786 156 P CB 1.231 32.729 31.700 -0.337 0.000 0.927 157 V N 2.851 122.597 119.914 -0.279 0.000 2.531 157 V HA 0.225 4.345 4.120 0.000 0.000 0.301 157 V C 0.136 176.143 176.094 -0.146 0.000 1.034 157 V CA -0.577 61.645 62.300 -0.132 0.000 0.865 157 V CB 1.753 33.557 31.823 -0.032 0.000 0.995 157 V HN 0.517 nan 8.190 nan 0.000 0.424 158 D N 3.305 123.641 120.400 -0.106 0.000 2.304 158 D HA 0.335 4.976 4.640 0.000 0.000 0.247 158 D C -0.354 175.909 176.300 -0.061 0.000 1.089 158 D CA -0.188 53.757 54.000 -0.092 0.000 0.910 158 D CB 1.477 42.235 40.800 -0.069 0.000 1.199 158 D HN 0.391 nan 8.370 nan 0.000 0.426 159 Q N 1.119 120.877 119.800 -0.071 0.000 2.558 159 Q HA 0.230 4.570 4.340 0.000 0.000 0.252 159 Q C 0.059 176.033 176.000 -0.043 0.000 1.015 159 Q CA -0.302 55.460 55.803 -0.068 0.000 0.720 159 Q CB 1.457 30.068 28.738 -0.212 0.000 1.215 159 Q HN 0.528 nan 8.270 nan 0.000 0.500 160 S N -0.466 115.280 115.700 0.076 0.000 3.624 160 S HA 0.026 4.497 4.470 0.000 0.000 0.244 160 S C 0.910 175.639 174.600 0.214 0.000 1.115 160 S CA -0.045 58.230 58.200 0.126 0.000 0.820 160 S CB -0.400 62.900 63.200 0.166 0.000 0.964 160 S HN 0.366 nan 8.310 nan 0.000 0.508 161 Y N 2.176 122.443 120.300 -0.054 0.000 2.797 161 Y HA 0.090 4.640 4.550 0.000 0.000 0.307 161 Y C 2.321 178.291 175.900 0.117 0.000 1.168 161 Y CA -0.937 57.093 58.100 -0.118 0.000 1.388 161 Y CB -1.722 36.434 38.460 -0.506 0.000 0.985 161 Y HN 0.422 nan 8.280 nan 0.000 0.545 162 c N -1.716 117.068 118.600 0.308 0.000 2.435 162 c HA -0.115 4.455 4.570 0.000 0.000 0.279 162 c C 2.782 177.063 174.090 0.317 0.000 1.321 162 c CA 0.939 57.493 56.329 0.375 0.000 1.752 162 c CB -1.053 41.635 42.510 0.297 0.000 1.959 162 c HN 0.450 nan 8.230 nan 0.000 0.500 163 V N 0.111 120.138 119.914 0.188 0.000 2.871 163 V HA -0.148 3.972 4.120 0.000 0.000 0.256 163 V C 2.276 178.422 176.094 0.086 0.000 1.082 163 V CA 1.551 63.920 62.300 0.115 0.000 1.105 163 V CB -0.474 31.379 31.823 0.050 0.000 0.713 163 V HN 0.602 nan 8.190 nan 0.000 0.473 164 Q N -0.937 118.944 119.800 0.136 0.000 2.170 164 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 164 Q C 0.998 177.015 176.000 0.028 0.000 0.976 164 Q CA 1.097 56.974 55.803 0.122 0.000 0.858 164 Q CB -0.197 28.664 28.738 0.204 0.000 0.907 164 Q HN 0.793 nan 8.270 nan 0.000 0.433 165 Y N 0.000 120.058 120.300 -0.404 0.000 2.660 165 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 165 Y CA 0.000 57.448 58.100 -1.087 0.000 1.940 165 Y CB 0.000 37.950 38.460 -0.851 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758