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 2d5z_1_D DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.300 175.328 -0.046 0.000 0.993 2 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 2 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 3 L N 4.253 125.156 121.223 -0.534 0.000 2.312 3 L HA 0.250 4.600 4.340 0.017 0.000 0.281 3 L C 1.314 177.750 176.870 -0.724 0.000 1.070 3 L CA -0.094 54.454 54.840 -0.487 0.000 0.805 3 L CB 1.538 43.418 42.059 -0.299 0.000 1.174 3 L HN 0.731 nan 8.230 nan 0.000 0.434 4 T N 0.123 114.420 114.554 -0.428 0.000 2.766 4 T HA 0.233 4.593 4.350 0.017 0.000 0.295 4 T C -1.852 172.747 174.700 -0.167 0.000 1.024 4 T CA -1.326 60.627 62.100 -0.244 0.000 1.018 4 T CB 0.684 69.493 68.868 -0.099 0.000 1.002 4 T HN 0.415 nan 8.240 nan 0.000 0.532 5 P HA -0.060 nan 4.420 nan 0.000 0.215 5 P C 1.525 178.786 177.300 -0.066 0.000 1.153 5 P CA 1.076 64.137 63.100 -0.065 0.000 0.853 5 P CB 0.051 31.733 31.700 -0.030 0.000 0.788 6 E N -0.252 119.914 120.200 -0.057 0.000 2.085 6 E HA -0.215 4.145 4.350 0.017 0.000 0.194 6 E C 1.968 178.526 176.600 -0.069 0.000 0.994 6 E CA 1.096 57.465 56.400 -0.052 0.000 0.801 6 E CB -0.271 29.405 29.700 -0.041 0.000 0.743 6 E HN 0.441 nan 8.360 nan 0.000 0.453 7 E N 0.713 120.855 120.200 -0.096 0.000 2.051 7 E HA -0.174 4.186 4.350 0.017 0.000 0.192 7 E C 2.043 178.557 176.600 -0.142 0.000 0.991 7 E CA 0.917 57.245 56.400 -0.121 0.000 0.799 7 E CB 0.019 29.630 29.700 -0.148 0.000 0.748 7 E HN 0.123 nan 8.360 nan 0.000 0.449 8 K N 0.445 120.757 120.400 -0.147 0.000 2.063 8 K HA -0.112 4.218 4.320 0.017 0.000 0.208 8 K C 2.365 178.904 176.600 -0.102 0.000 1.048 8 K CA 1.377 57.578 56.287 -0.144 0.000 0.928 8 K CB -0.075 32.346 32.500 -0.130 0.000 0.713 8 K HN -0.059 nan 8.250 nan 0.000 0.442 9 S N 0.689 116.345 115.700 -0.072 0.000 2.383 9 S HA -0.110 4.370 4.470 0.017 0.000 0.227 9 S C 2.097 176.683 174.600 -0.023 0.000 1.026 9 S CA 1.110 59.286 58.200 -0.041 0.000 0.981 9 S CB -0.149 63.032 63.200 -0.031 0.000 0.818 9 S HN 0.433 nan 8.310 nan 0.000 0.472 10 A N 1.142 123.942 122.820 -0.033 0.000 1.902 10 A HA -0.030 4.300 4.320 0.017 0.000 0.217 10 A C 2.322 179.933 177.584 0.046 0.000 1.181 10 A CA 1.372 53.409 52.037 0.000 0.000 0.623 10 A CB -0.858 18.132 19.000 -0.016 0.000 0.818 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 V N -0.261 119.616 119.914 -0.061 0.000 2.295 11 V HA -0.233 3.897 4.120 0.017 0.000 0.246 11 V C 2.771 178.919 176.094 0.091 0.000 1.049 11 V CA 2.526 64.740 62.300 -0.144 0.000 1.024 11 V CB -1.268 30.278 31.823 -0.461 0.000 0.648 11 V HN 0.607 nan 8.190 nan 0.000 0.447 12 T N 0.397 114.970 114.554 0.032 0.000 2.720 12 T HA -0.179 4.181 4.350 0.017 0.000 0.268 12 T C 2.041 176.831 174.700 0.150 0.000 1.037 12 T CA 1.687 63.842 62.100 0.092 0.000 1.144 12 T CB -0.454 68.427 68.868 0.021 0.000 0.864 12 T HN 0.570 nan 8.240 nan 0.000 0.444 13 A N 1.054 123.934 122.820 0.100 0.000 1.877 13 A HA 0.014 4.344 4.320 0.017 0.000 0.216 13 A C 2.254 179.889 177.584 0.086 0.000 1.186 13 A CA 1.248 53.333 52.037 0.079 0.000 0.620 13 A CB -0.816 18.209 19.000 0.042 0.000 0.822 13 A HN 0.399 nan 8.150 nan 0.000 0.443 14 L N -1.338 119.954 121.223 0.114 0.000 2.056 14 L HA -0.102 4.248 4.340 0.017 0.000 0.207 14 L C 2.275 179.202 176.870 0.096 0.000 1.078 14 L CA 1.669 56.506 54.840 -0.006 0.000 0.749 14 L CB -0.506 41.568 42.059 0.025 0.000 0.901 14 L HN 0.680 nan 8.230 nan 0.000 0.433 15 W N 0.258 121.633 121.300 0.126 0.000 2.392 15 W HA -0.123 4.547 4.660 0.016 0.000 0.279 15 W C 1.943 178.534 176.519 0.120 0.000 1.225 15 W CA 1.117 58.563 57.345 0.168 0.000 1.233 15 W CB -0.293 29.296 29.460 0.214 0.000 1.122 15 W HN 0.397 nan 8.180 nan 0.000 0.561 16 G N 0.775 109.691 108.800 0.193 0.000 2.462 16 G HA2 -0.297 3.673 3.960 0.017 0.000 0.220 16 G HA3 -0.297 3.673 3.960 0.017 0.000 0.220 16 G C 1.422 176.345 174.900 0.038 0.000 1.121 16 G CA 0.797 45.955 45.100 0.097 0.000 0.758 16 G HN 0.286 nan 8.290 nan 0.000 0.559 17 K N -0.405 120.024 120.400 0.048 0.000 2.374 17 K HA 0.256 4.586 4.320 0.017 0.000 0.196 17 K C -0.063 176.618 176.600 0.135 0.000 1.023 17 K CA -0.299 56.068 56.287 0.134 0.000 1.103 17 K CB 1.233 33.901 32.500 0.281 0.000 0.848 17 K HN 0.106 nan 8.250 nan 0.000 0.528 18 V N 3.067 122.925 119.914 -0.094 0.000 2.432 18 V HA 0.021 4.151 4.120 0.017 0.000 0.271 18 V C 0.133 176.023 176.094 -0.340 0.000 1.046 18 V CA -0.829 61.284 62.300 -0.311 0.000 0.945 18 V CB 0.857 32.132 31.823 -0.914 0.000 0.992 18 V HN 0.275 nan 8.190 nan 0.000 0.471 19 N N 4.865 123.398 118.700 -0.278 0.000 2.402 19 N HA 0.075 4.824 4.740 0.017 0.000 0.252 19 N C 0.818 176.184 175.510 -0.240 0.000 1.118 19 N CA 0.056 52.975 53.050 -0.220 0.000 0.945 19 N CB 1.697 40.074 38.487 -0.184 0.000 1.147 19 N HN 0.420 nan 8.380 nan 0.000 0.495 20 V N 3.431 123.233 119.914 -0.188 0.000 2.427 20 V HA -0.194 3.936 4.120 0.017 0.000 0.248 20 V C 1.499 177.558 176.094 -0.058 0.000 1.051 20 V CA 1.432 63.662 62.300 -0.116 0.000 1.048 20 V CB -0.323 31.528 31.823 0.048 0.000 0.666 20 V HN 0.565 nan 8.190 nan 0.000 0.456 21 D N 0.168 120.538 120.400 -0.050 0.000 2.092 21 D HA -0.177 4.473 4.640 0.017 0.000 0.193 21 D C 2.235 178.492 176.300 -0.071 0.000 0.994 21 D CA 1.537 55.513 54.000 -0.041 0.000 0.828 21 D CB -0.194 40.585 40.800 -0.035 0.000 0.963 21 D HN 0.548 nan 8.370 nan 0.000 0.450 22 E N 0.045 120.179 120.200 -0.110 0.000 2.047 22 E HA -0.089 4.271 4.350 0.017 0.000 0.191 22 E C 2.284 178.790 176.600 -0.155 0.000 0.987 22 E CA 0.553 56.873 56.400 -0.133 0.000 0.799 22 E CB 0.083 29.681 29.700 -0.170 0.000 0.752 22 E HN 0.057 nan 8.360 nan 0.000 0.449 23 V N 0.876 120.671 119.914 -0.198 0.000 2.515 23 V HA -0.168 3.962 4.120 0.017 0.000 0.250 23 V C 2.273 178.296 176.094 -0.118 0.000 1.058 23 V CA 1.877 64.056 62.300 -0.201 0.000 1.064 23 V CB -0.806 30.854 31.823 -0.271 0.000 0.675 23 V HN 0.402 nan 8.190 nan 0.000 0.461 24 G N 0.212 108.964 108.800 -0.080 0.000 2.421 24 G HA2 -0.147 3.823 3.960 0.017 0.000 0.216 24 G HA3 -0.147 3.823 3.960 0.017 0.000 0.216 24 G C 1.641 176.513 174.900 -0.048 0.000 1.171 24 G CA 0.888 45.962 45.100 -0.044 0.000 0.775 24 G HN 0.566 nan 8.290 nan 0.000 0.543 25 G N 0.476 109.246 108.800 -0.051 0.000 2.422 25 G HA2 -0.145 3.825 3.960 0.017 0.000 0.218 25 G HA3 -0.145 3.825 3.960 0.017 0.000 0.218 25 G C 1.617 176.489 174.900 -0.048 0.000 1.146 25 G CA 1.345 46.419 45.100 -0.043 0.000 0.769 25 G HN 0.498 nan 8.290 nan 0.000 0.547 26 E N 0.871 121.033 120.200 -0.064 0.000 2.047 26 E HA 0.072 4.432 4.350 0.017 0.000 0.191 26 E C 2.690 179.260 176.600 -0.050 0.000 0.987 26 E CA 1.421 57.785 56.400 -0.059 0.000 0.799 26 E CB -0.494 29.160 29.700 -0.077 0.000 0.752 26 E HN 0.269 nan 8.360 nan 0.000 0.449 27 A N 0.392 123.178 122.820 -0.057 0.000 1.873 27 A HA -0.108 4.222 4.320 0.017 0.000 0.215 27 A C 2.206 179.776 177.584 -0.025 0.000 1.186 27 A CA 1.461 53.471 52.037 -0.045 0.000 0.616 27 A CB -0.833 18.127 19.000 -0.066 0.000 0.823 27 A HN 0.379 nan 8.150 nan 0.000 0.442 28 L N 0.122 121.330 121.223 -0.025 0.000 2.046 28 L HA -0.003 4.347 4.340 0.017 0.000 0.208 28 L C 2.415 179.268 176.870 -0.028 0.000 1.077 28 L CA 2.252 57.084 54.840 -0.014 0.000 0.747 28 L CB -1.021 41.031 42.059 -0.012 0.000 0.896 28 L HN 0.314 nan 8.230 nan 0.000 0.432 29 G N -0.763 108.017 108.800 -0.032 0.000 2.459 29 G HA2 -0.288 3.682 3.960 0.017 0.000 0.217 29 G HA3 -0.288 3.682 3.960 0.017 0.000 0.217 29 G C 1.763 176.641 174.900 -0.036 0.000 1.183 29 G CA 0.860 45.939 45.100 -0.034 0.000 0.776 29 G HN 0.385 nan 8.290 nan 0.000 0.552 30 R N -0.561 119.917 120.500 -0.036 0.000 2.096 30 R HA 0.011 4.361 4.340 0.017 0.000 0.235 30 R C 2.514 178.797 176.300 -0.029 0.000 1.127 30 R CA 1.007 57.079 56.100 -0.046 0.000 0.968 30 R CB -0.473 29.799 30.300 -0.047 0.000 0.861 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 0.918 122.154 121.223 0.022 0.000 2.012 31 L HA -0.188 4.162 4.340 0.017 0.000 0.210 31 L C 1.893 178.782 176.870 0.031 0.000 1.073 31 L CA 1.732 56.630 54.840 0.097 0.000 0.748 31 L CB -0.320 41.787 42.059 0.080 0.000 0.891 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -1.300 119.917 121.223 -0.011 0.000 2.201 32 L HA -0.116 4.234 4.340 0.017 0.000 0.212 32 L C 2.476 179.304 176.870 -0.070 0.000 1.105 32 L CA 1.035 55.858 54.840 -0.029 0.000 0.775 32 L CB -1.161 40.888 42.059 -0.016 0.000 0.913 32 L HN 0.221 nan 8.230 nan 0.000 0.440 33 V N -0.931 118.931 119.914 -0.087 0.000 2.379 33 V HA -0.139 3.991 4.120 0.017 0.000 0.243 33 V C 2.486 178.464 176.094 -0.192 0.000 1.035 33 V CA 0.889 63.123 62.300 -0.109 0.000 1.035 33 V CB 0.089 31.857 31.823 -0.093 0.000 0.673 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -1.429 118.305 119.914 -0.300 0.000 2.591 34 V HA -0.071 4.059 4.120 0.017 0.000 0.249 34 V C 0.641 176.223 176.094 -0.853 0.000 1.053 34 V CA 1.186 63.144 62.300 -0.571 0.000 1.068 34 V CB -0.537 30.852 31.823 -0.723 0.000 0.689 34 V HN 0.624 nan 8.190 nan 0.000 0.462 35 Y N -0.734 119.316 120.300 -0.417 0.000 2.748 35 Y HA 0.408 4.967 4.550 0.015 0.000 0.359 35 Y C -2.006 173.317 175.900 -0.961 0.000 1.030 35 Y CA -2.610 54.864 58.100 -1.043 0.000 1.169 35 Y CB 0.539 38.282 38.460 -1.196 0.000 1.127 35 Y HN 0.145 nan 8.280 nan 0.000 0.644 36 P HA -0.173 nan 4.420 nan 0.000 0.221 36 P C 1.247 178.547 177.300 0.001 0.000 1.145 36 P CA 1.495 64.537 63.100 -0.097 0.000 0.795 36 P CB -0.073 31.655 31.700 0.047 0.000 0.775 37 W N 0.237 121.586 121.300 0.082 0.000 2.421 37 W HA -0.122 4.546 4.660 0.013 0.000 0.270 37 W C 1.508 178.046 176.519 0.031 0.000 1.233 37 W CA 1.425 58.790 57.345 0.033 0.000 1.226 37 W CB -2.518 26.954 29.460 0.020 0.000 1.121 37 W HN -0.055 nan 8.180 nan 0.000 0.579 38 T N -1.467 112.974 114.554 -0.188 0.000 3.051 38 T HA -0.173 4.187 4.350 0.017 0.000 0.269 38 T C 1.479 176.313 174.700 0.223 0.000 1.127 38 T CA 1.452 63.589 62.100 0.063 0.000 1.107 38 T CB -0.539 68.344 68.868 0.025 0.000 0.898 38 T HN 0.485 nan 8.240 nan 0.000 0.517 39 Q N 1.009 120.886 119.800 0.127 0.000 2.437 39 Q HA -0.061 4.289 4.340 0.017 0.000 0.210 39 Q C 2.506 178.523 176.000 0.029 0.000 0.972 39 Q CA 0.904 56.816 55.803 0.182 0.000 0.903 39 Q CB -0.304 28.492 28.738 0.097 0.000 0.967 39 Q HN 0.770 nan 8.270 nan 0.000 0.486 40 R N -0.009 120.390 120.500 -0.169 0.000 2.170 40 R HA -0.156 4.194 4.340 0.017 0.000 0.242 40 R C 0.899 176.850 176.300 -0.582 0.000 1.145 40 R CA 1.490 57.350 56.100 -0.400 0.000 0.984 40 R CB -0.423 29.554 30.300 -0.538 0.000 0.869 40 R HN 0.188 nan 8.270 nan 0.000 0.455 41 F N -0.325 119.358 119.950 -0.444 0.000 2.797 41 F HA 0.237 4.773 4.527 0.015 0.000 0.302 41 F C 0.325 175.484 175.800 -1.068 0.000 1.130 41 F CA 0.005 57.512 58.000 -0.822 0.000 1.387 41 F CB 0.339 38.632 39.000 -1.179 0.000 1.107 41 F HN -0.101 nan 8.300 nan 0.000 0.577 42 F N -0.748 119.069 119.950 -0.221 0.000 2.790 42 F HA 0.288 4.825 4.527 0.015 0.000 0.371 42 F C 1.304 176.939 175.800 -0.274 0.000 1.293 42 F CA -0.751 56.908 58.000 -0.568 0.000 1.205 42 F CB -0.244 38.197 39.000 -0.931 0.000 1.047 42 F HN -0.202 nan 8.300 nan 0.000 0.510 43 E N 0.143 120.322 120.200 -0.035 0.000 2.265 43 E HA -0.149 4.211 4.350 0.017 0.000 0.196 43 E C 2.129 178.790 176.600 0.102 0.000 0.996 43 E CA 1.342 57.760 56.400 0.030 0.000 0.832 43 E CB -0.156 29.539 29.700 -0.008 0.000 0.756 43 E HN 0.416 nan 8.360 nan 0.000 0.491 44 S N -0.473 115.316 115.700 0.149 0.000 2.603 44 S HA 0.014 4.494 4.470 0.017 0.000 0.220 44 S C 1.399 176.230 174.600 0.385 0.000 0.967 44 S CA -0.160 58.177 58.200 0.228 0.000 0.920 44 S CB -0.250 63.081 63.200 0.219 0.000 0.773 44 S HN -0.005 nan 8.310 nan 0.000 0.529 45 F N 2.760 122.770 119.950 0.100 0.000 2.780 45 F HA 0.401 4.938 4.527 0.017 0.000 0.299 45 F C 1.903 177.732 175.800 0.047 0.000 1.146 45 F CA -0.280 57.766 58.000 0.076 0.000 1.428 45 F CB -0.649 38.402 39.000 0.086 0.000 1.115 45 F HN 0.515 nan 8.300 nan 0.000 0.583 46 G N 0.116 109.049 108.800 0.222 0.000 2.482 46 G HA2 -0.240 3.729 3.960 0.017 0.000 0.214 46 G HA3 -0.240 3.729 3.960 0.017 0.000 0.214 46 G C -0.939 174.028 174.900 0.111 0.000 1.271 46 G CA -0.436 44.739 45.100 0.125 0.000 0.944 46 G HN 0.216 nan 8.290 nan 0.000 0.568 47 D N 0.442 120.887 120.400 0.075 0.000 2.343 47 D HA 0.505 5.155 4.640 0.017 0.000 0.255 47 D C 1.215 177.554 176.300 0.064 0.000 1.187 47 D CA -0.068 53.968 54.000 0.060 0.000 0.875 47 D CB 0.319 41.143 40.800 0.039 0.000 1.136 47 D HN 0.468 nan 8.370 nan 0.000 0.469 48 L N 3.292 124.553 121.223 0.064 0.000 3.110 48 L HA 0.148 4.498 4.340 0.017 0.000 0.266 48 L C 1.448 178.339 176.870 0.035 0.000 1.257 48 L CA -0.212 54.663 54.840 0.057 0.000 1.038 48 L CB 0.155 42.260 42.059 0.077 0.000 1.395 48 L HN 0.424 nan 8.230 nan 0.000 0.566 49 S N -1.986 113.731 115.700 0.029 0.000 2.558 49 S HA 0.052 4.532 4.470 0.017 0.000 0.217 49 S C 0.882 175.488 174.600 0.011 0.000 0.975 49 S CA 0.208 58.421 58.200 0.021 0.000 0.912 49 S CB -0.255 62.958 63.200 0.021 0.000 0.776 49 S HN 0.428 nan 8.310 nan 0.000 0.526 50 T N -2.509 112.049 114.554 0.007 0.000 2.906 50 T HA 0.583 4.943 4.350 0.017 0.000 0.295 50 T C -2.702 171.992 174.700 -0.009 0.000 1.061 50 T CA -1.848 60.251 62.100 -0.003 0.000 1.000 50 T CB 1.618 70.484 68.868 -0.002 0.000 1.103 50 T HN -0.263 nan 8.240 nan 0.000 0.486 51 P HA -0.110 nan 4.420 nan 0.000 0.216 51 P C 0.916 178.204 177.300 -0.020 0.000 1.157 51 P CA 1.219 64.303 63.100 -0.026 0.000 0.880 51 P CB 0.018 31.697 31.700 -0.035 0.000 0.791 52 D N -1.109 119.281 120.400 -0.016 0.000 2.144 52 D HA -0.100 4.550 4.640 0.017 0.000 0.199 52 D C 2.021 178.316 176.300 -0.009 0.000 0.984 52 D CA 1.506 55.498 54.000 -0.013 0.000 0.834 52 D CB -0.849 39.944 40.800 -0.012 0.000 0.955 52 D HN 0.052 nan 8.370 nan 0.000 0.465 53 A N 0.534 123.351 122.820 -0.004 0.000 1.877 53 A HA -0.152 4.178 4.320 0.017 0.000 0.216 53 A C 2.530 180.118 177.584 0.007 0.000 1.186 53 A CA 1.398 53.437 52.037 0.004 0.000 0.620 53 A CB -0.851 18.156 19.000 0.011 0.000 0.822 53 A HN 0.138 nan 8.150 nan 0.000 0.443 54 V N 0.101 120.019 119.914 0.006 0.000 2.255 54 V HA -0.311 3.819 4.120 0.017 0.000 0.247 54 V C 2.711 178.803 176.094 -0.003 0.000 1.051 54 V CA 2.165 64.471 62.300 0.009 0.000 1.018 54 V CB -0.690 31.132 31.823 -0.002 0.000 0.641 54 V HN 0.516 nan 8.190 nan 0.000 0.445 55 M N 0.412 120.003 119.600 -0.014 0.000 2.175 55 M HA -0.031 4.459 4.480 0.017 0.000 0.264 55 M C 2.155 178.442 176.300 -0.022 0.000 1.063 55 M CA 1.956 57.243 55.300 -0.021 0.000 1.119 55 M CB -1.675 30.910 32.600 -0.024 0.000 1.377 55 M HN 0.447 nan 8.290 nan 0.000 0.415 56 G N -0.012 108.777 108.800 -0.019 0.000 2.880 56 G HA2 -0.086 3.884 3.960 0.017 0.000 0.209 56 G HA3 -0.086 3.884 3.960 0.017 0.000 0.209 56 G C 0.680 175.564 174.900 -0.026 0.000 1.157 56 G CA -0.262 44.825 45.100 -0.022 0.000 0.779 56 G HN 0.411 nan 8.290 nan 0.000 0.539 57 N N 1.566 120.253 118.700 -0.022 0.000 2.440 57 N HA 0.051 4.801 4.740 0.017 0.000 0.265 57 N C -1.063 174.406 175.510 -0.069 0.000 1.239 57 N CA -1.238 51.793 53.050 -0.032 0.000 0.909 57 N CB 1.974 40.461 38.487 0.000 0.000 1.066 57 N HN -0.010 nan 8.380 nan 0.000 0.474 58 P HA -0.133 nan 4.420 nan 0.000 0.218 58 P C 0.638 177.832 177.300 -0.177 0.000 1.148 58 P CA 1.428 64.465 63.100 -0.105 0.000 0.822 58 P CB 0.429 32.075 31.700 -0.091 0.000 0.784 59 K N -0.421 119.791 120.400 -0.313 0.000 2.103 59 K HA -0.015 4.315 4.320 0.017 0.000 0.204 59 K C 2.139 178.407 176.600 -0.552 0.000 1.052 59 K CA 0.814 56.707 56.287 -0.658 0.000 0.945 59 K CB -0.542 31.203 32.500 -1.258 0.000 0.722 59 K HN -0.026 nan 8.250 nan 0.000 0.443 60 V N 2.023 121.801 119.914 -0.226 0.000 2.295 60 V HA -0.265 3.865 4.120 0.017 0.000 0.246 60 V C 2.038 178.133 176.094 0.002 0.000 1.049 60 V CA 1.736 64.052 62.300 0.027 0.000 1.024 60 V CB -0.368 31.477 31.823 0.036 0.000 0.648 60 V HN 0.280 nan 8.190 nan 0.000 0.447 61 K N 0.233 120.608 120.400 -0.043 0.000 2.057 61 K HA -0.128 4.202 4.320 0.017 0.000 0.207 61 K C 2.322 178.911 176.600 -0.018 0.000 1.049 61 K CA 1.512 57.779 56.287 -0.034 0.000 0.931 61 K CB -0.438 32.035 32.500 -0.045 0.000 0.714 61 K HN 0.471 nan 8.250 nan 0.000 0.440 62 A N 0.806 123.607 122.820 -0.032 0.000 1.902 62 A HA -0.217 4.113 4.320 0.017 0.000 0.217 62 A C 1.961 179.591 177.584 0.077 0.000 1.181 62 A CA 1.780 53.818 52.037 0.001 0.000 0.623 62 A CB -0.696 18.284 19.000 -0.034 0.000 0.818 62 A HN 0.346 nan 8.150 nan 0.000 0.443 63 H N -0.468 118.611 119.070 0.015 0.000 2.395 63 H HA 0.049 4.614 4.556 0.016 0.000 0.299 63 H C 2.178 177.563 175.328 0.095 0.000 1.070 63 H CA 1.521 57.640 56.048 0.118 0.000 1.356 63 H CB -0.525 29.398 29.762 0.268 0.000 1.401 63 H HN 0.344 nan 8.280 nan 0.000 0.524 64 G N 0.541 109.353 108.800 0.021 0.000 2.440 64 G HA2 -0.349 3.621 3.960 0.017 0.000 0.218 64 G HA3 -0.349 3.621 3.960 0.017 0.000 0.218 64 G C 1.709 176.588 174.900 -0.036 0.000 1.154 64 G CA 0.920 45.998 45.100 -0.037 0.000 0.767 64 G HN 0.476 nan 8.290 nan 0.000 0.552 65 K N 0.626 121.018 120.400 -0.012 0.000 2.063 65 K HA -0.129 4.201 4.320 0.017 0.000 0.208 65 K C 2.385 178.999 176.600 0.023 0.000 1.048 65 K CA 1.720 58.012 56.287 0.007 0.000 0.928 65 K CB -0.237 32.269 32.500 0.010 0.000 0.713 65 K HN 0.315 nan 8.250 nan 0.000 0.442 66 K N 0.340 120.740 120.400 0.000 0.000 2.025 66 K HA -0.105 4.225 4.320 0.017 0.000 0.207 66 K C 1.964 178.569 176.600 0.009 0.000 1.049 66 K CA 1.451 57.748 56.287 0.016 0.000 0.933 66 K CB -0.012 32.507 32.500 0.032 0.000 0.714 66 K HN 0.036 nan 8.250 nan 0.000 0.438 67 V N 1.439 121.292 119.914 -0.102 0.000 2.295 67 V HA -0.248 3.882 4.120 0.017 0.000 0.246 67 V C 2.281 178.437 176.094 0.102 0.000 1.049 67 V CA 1.564 63.845 62.300 -0.032 0.000 1.024 67 V CB -0.348 31.401 31.823 -0.124 0.000 0.648 67 V HN 0.335 nan 8.190 nan 0.000 0.447 68 L N 0.653 121.933 121.223 0.096 0.000 2.313 68 L HA 0.107 4.457 4.340 0.017 0.000 0.214 68 L C 2.262 179.327 176.870 0.324 0.000 1.119 68 L CA 1.724 56.690 54.840 0.209 0.000 0.809 68 L CB -0.911 41.231 42.059 0.138 0.000 0.933 68 L HN 0.292 nan 8.230 nan 0.000 0.449 69 G N -1.050 107.881 108.800 0.218 0.000 2.421 69 G HA2 -0.268 3.702 3.960 0.017 0.000 0.216 69 G HA3 -0.268 3.702 3.960 0.017 0.000 0.216 69 G C 1.631 176.672 174.900 0.234 0.000 1.171 69 G CA 0.689 45.918 45.100 0.215 0.000 0.775 69 G HN 0.517 nan 8.290 nan 0.000 0.543 70 A N 0.294 123.253 122.820 0.230 0.000 1.902 70 A HA 0.079 4.409 4.320 0.017 0.000 0.217 70 A C 2.176 179.985 177.584 0.376 0.000 1.181 70 A CA 1.520 53.715 52.037 0.262 0.000 0.623 70 A CB -0.563 18.610 19.000 0.288 0.000 0.818 70 A HN 0.404 nan 8.150 nan 0.000 0.443 71 F N 0.722 120.803 119.950 0.218 0.000 2.095 71 F HA -0.187 4.348 4.527 0.014 0.000 0.298 71 F C 2.747 178.600 175.800 0.090 0.000 1.104 71 F CA 1.968 60.066 58.000 0.163 0.000 1.232 71 F CB -0.310 38.734 39.000 0.072 0.000 0.987 71 F HN 0.243 nan 8.300 nan 0.000 0.475 72 S N 0.018 115.951 115.700 0.387 0.000 2.370 72 S HA -0.224 4.256 4.470 0.017 0.000 0.226 72 S C 1.768 176.407 174.600 0.066 0.000 1.033 72 S CA 1.884 60.245 58.200 0.268 0.000 1.011 72 S CB -0.628 62.952 63.200 0.633 0.000 0.852 72 S HN 0.490 nan 8.310 nan 0.000 0.457 73 D N 0.716 121.179 120.400 0.105 0.000 2.149 73 D HA -0.028 4.622 4.640 0.017 0.000 0.198 73 D C 2.047 178.344 176.300 -0.006 0.000 0.990 73 D CA 1.250 55.279 54.000 0.048 0.000 0.839 73 D CB -1.014 39.807 40.800 0.034 0.000 0.948 73 D HN 0.543 nan 8.370 nan 0.000 0.460 74 G N 0.548 109.310 108.800 -0.064 0.000 2.448 74 G HA2 -0.169 3.800 3.960 0.017 0.000 0.219 74 G HA3 -0.169 3.800 3.960 0.017 0.000 0.219 74 G C 1.630 176.435 174.900 -0.158 0.000 1.127 74 G CA 0.101 45.141 45.100 -0.101 0.000 0.766 74 G HN 0.280 nan 8.290 nan 0.000 0.552 75 L N 0.493 121.532 121.223 -0.307 0.000 2.353 75 L HA 0.007 4.357 4.340 0.017 0.000 0.220 75 L C 3.013 179.714 176.870 -0.281 0.000 1.133 75 L CA 0.647 55.259 54.840 -0.380 0.000 0.798 75 L CB -0.215 41.505 42.059 -0.564 0.000 0.922 75 L HN 0.300 nan 8.230 nan 0.000 0.445 76 A N -1.733 120.922 122.820 -0.274 0.000 2.238 76 A HA -0.040 4.290 4.320 0.017 0.000 0.208 76 A C 0.888 178.023 177.584 -0.748 0.000 1.177 76 A CA 0.492 52.256 52.037 -0.456 0.000 0.804 76 A CB -0.292 18.419 19.000 -0.482 0.000 0.823 76 A HN 0.450 nan 8.150 nan 0.000 0.482 77 H N -0.676 118.305 119.070 -0.147 0.000 2.716 77 H HA 0.257 4.823 4.556 0.016 0.000 0.230 77 H C 0.539 175.793 175.328 -0.123 0.000 1.401 77 H CA -0.319 55.650 56.048 -0.132 0.000 1.168 77 H CB 0.005 29.673 29.762 -0.156 0.000 1.935 77 H HN 0.288 nan 8.280 nan 0.000 0.538 78 L N -0.185 120.990 121.223 -0.080 0.000 2.275 78 L HA -0.102 4.248 4.340 0.017 0.000 0.215 78 L C 1.137 177.980 176.870 -0.046 0.000 1.119 78 L CA 1.142 55.929 54.840 -0.088 0.000 0.790 78 L CB 0.104 42.078 42.059 -0.141 0.000 0.919 78 L HN 0.154 nan 8.230 nan 0.000 0.443 79 D N -0.657 119.729 120.400 -0.024 0.000 2.328 79 D HA 0.000 4.650 4.640 0.017 0.000 0.221 79 D C 0.368 176.665 176.300 -0.004 0.000 1.072 79 D CA 0.423 54.419 54.000 -0.006 0.000 0.850 79 D CB 0.176 40.977 40.800 0.002 0.000 0.922 79 D HN 0.140 nan 8.370 nan 0.000 0.516 80 N N 0.577 119.277 118.700 -0.000 0.000 2.651 80 N HA 0.101 4.851 4.740 0.017 0.000 0.277 80 N C 0.818 176.311 175.510 -0.027 0.000 1.787 80 N CA -0.060 52.977 53.050 -0.021 0.000 0.818 80 N CB 0.019 38.487 38.487 -0.031 0.000 1.316 80 N HN -0.089 nan 8.380 nan 0.000 0.503 81 L N 0.093 121.319 121.223 0.005 0.000 2.141 81 L HA -0.035 4.315 4.340 0.017 0.000 0.209 81 L C 2.087 179.023 176.870 0.109 0.000 1.094 81 L CA 0.976 55.871 54.840 0.091 0.000 0.763 81 L CB -0.063 42.063 42.059 0.111 0.000 0.908 81 L HN 0.251 nan 8.230 nan 0.000 0.437 82 K N 0.175 120.578 120.400 0.006 0.000 2.002 82 K HA -0.132 4.198 4.320 0.017 0.000 0.209 82 K C 2.175 178.772 176.600 -0.005 0.000 1.048 82 K CA 1.462 57.733 56.287 -0.026 0.000 0.930 82 K CB -0.530 31.865 32.500 -0.175 0.000 0.714 82 K HN 0.387 nan 8.250 nan 0.000 0.438 83 G N 0.383 109.153 108.800 -0.051 0.000 2.418 83 G HA2 -0.234 3.736 3.960 0.017 0.000 0.217 83 G HA3 -0.234 3.736 3.960 0.017 0.000 0.217 83 G C 1.486 176.305 174.900 -0.135 0.000 1.158 83 G CA 1.295 46.350 45.100 -0.074 0.000 0.771 83 G HN 0.228 nan 8.290 nan 0.000 0.545 84 T N 0.734 115.155 114.554 -0.223 0.000 2.720 84 T HA -0.073 4.287 4.350 0.017 0.000 0.268 84 T C 1.569 175.952 174.700 -0.528 0.000 1.037 84 T CA 0.975 62.797 62.100 -0.463 0.000 1.144 84 T CB -0.253 68.238 68.868 -0.629 0.000 0.864 84 T HN 0.240 nan 8.240 nan 0.000 0.444 85 F N 0.333 120.233 119.950 -0.083 0.000 2.664 85 F HA 0.544 5.082 4.527 0.018 0.000 0.303 85 F C 1.941 177.729 175.800 -0.020 0.000 1.092 85 F CA -0.795 57.164 58.000 -0.067 0.000 1.305 85 F CB -0.422 38.513 39.000 -0.109 0.000 1.054 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N -0.114 122.768 122.820 0.103 0.000 1.902 86 A HA -0.174 4.156 4.320 0.017 0.000 0.217 86 A C 2.312 179.955 177.584 0.097 0.000 1.181 86 A CA 2.489 54.594 52.037 0.112 0.000 0.623 86 A CB -1.077 17.968 19.000 0.075 0.000 0.818 86 A HN 0.288 nan 8.150 nan 0.000 0.443 87 T N 0.357 114.946 114.554 0.058 0.000 2.746 87 T HA -0.059 4.301 4.350 0.017 0.000 0.267 87 T C 1.790 176.550 174.700 0.101 0.000 1.039 87 T CA 1.428 63.561 62.100 0.055 0.000 1.142 87 T CB -0.351 68.529 68.868 0.020 0.000 0.866 87 T HN 0.356 nan 8.240 nan 0.000 0.444 88 L N 0.784 122.098 121.223 0.150 0.000 2.141 88 L HA -0.075 4.275 4.340 0.017 0.000 0.209 88 L C 2.845 179.897 176.870 0.303 0.000 1.094 88 L CA 0.833 55.825 54.840 0.253 0.000 0.763 88 L CB -0.526 41.713 42.059 0.300 0.000 0.908 88 L HN 0.285 nan 8.230 nan 0.000 0.437 89 S N -0.011 115.816 115.700 0.212 0.000 2.348 89 S HA -0.285 4.195 4.470 0.017 0.000 0.221 89 S C 1.971 176.666 174.600 0.158 0.000 1.033 89 S CA 1.891 60.234 58.200 0.239 0.000 1.010 89 S CB -0.142 63.205 63.200 0.245 0.000 0.891 89 S HN 0.492 nan 8.310 nan 0.000 0.442 90 E N -0.150 120.107 120.200 0.095 0.000 2.085 90 E HA -0.191 4.169 4.350 0.017 0.000 0.194 90 E C 2.125 178.713 176.600 -0.019 0.000 0.994 90 E CA 1.384 57.794 56.400 0.016 0.000 0.801 90 E CB -0.291 29.425 29.700 0.027 0.000 0.743 90 E HN 0.502 nan 8.360 nan 0.000 0.453 91 L N 0.388 121.631 121.223 0.035 0.000 2.017 91 L HA -0.170 4.180 4.340 0.017 0.000 0.208 91 L C 2.037 178.862 176.870 -0.074 0.000 1.073 91 L CA 2.105 56.934 54.840 -0.019 0.000 0.745 91 L CB -0.470 41.593 42.059 0.006 0.000 0.894 91 L HN 0.187 nan 8.230 nan 0.000 0.432 92 H N -2.199 116.871 119.070 0.001 0.000 2.423 92 H HA -0.166 4.401 4.556 0.018 0.000 0.297 92 H C 2.353 177.623 175.328 -0.096 0.000 1.075 92 H CA 1.733 57.827 56.048 0.076 0.000 1.342 92 H CB -0.444 29.553 29.762 0.391 0.000 1.395 92 H HN 0.555 nan 8.280 nan 0.000 0.530 93 C N 0.337 119.412 119.300 -0.375 0.000 2.508 93 C HA -0.100 4.370 4.460 0.017 0.000 0.280 93 C C 2.232 177.006 174.990 -0.359 0.000 1.262 93 C CA 1.216 59.776 59.018 -0.764 0.000 1.706 93 C CB -0.458 26.514 27.740 -1.280 0.000 2.078 93 C HN 0.541 nan 8.230 nan 0.000 0.480 94 D N -0.205 120.042 120.400 -0.255 0.000 2.162 94 D HA -0.051 4.599 4.640 0.017 0.000 0.203 94 D C 2.201 178.324 176.300 -0.295 0.000 0.967 94 D CA 1.045 54.953 54.000 -0.154 0.000 0.840 94 D CB -0.338 40.446 40.800 -0.027 0.000 0.972 94 D HN 0.616 nan 8.370 nan 0.000 0.482 95 K N -0.151 120.039 120.400 -0.349 0.000 2.262 95 K HA 0.165 4.495 4.320 0.017 0.000 0.200 95 K C 1.793 178.069 176.600 -0.540 0.000 1.058 95 K CA 0.089 56.164 56.287 -0.352 0.000 0.974 95 K CB 0.427 32.824 32.500 -0.172 0.000 0.910 95 K HN 0.027 nan 8.250 nan 0.000 0.484 96 L N 0.078 121.022 121.223 -0.465 0.000 2.513 96 L HA 0.107 4.457 4.340 0.017 0.000 0.222 96 L C -0.236 176.545 176.870 -0.149 0.000 1.096 96 L CA -0.022 54.648 54.840 -0.284 0.000 0.857 96 L CB -0.150 41.747 42.059 -0.271 0.000 1.026 96 L HN 0.293 nan 8.230 nan 0.000 0.469 97 H N -0.521 118.573 119.070 0.040 0.000 2.692 97 H HA -0.106 4.459 4.556 0.016 0.000 0.316 97 H C -0.375 175.074 175.328 0.201 0.000 1.176 97 H CA 0.124 56.235 56.048 0.105 0.000 1.142 97 H CB -2.077 27.741 29.762 0.093 0.000 1.475 97 H HN 0.068 nan 8.280 nan 0.000 0.423 98 V N 1.581 121.610 119.914 0.192 0.000 2.350 98 V HA 0.047 4.177 4.120 0.017 0.000 0.276 98 V C 0.905 177.028 176.094 0.048 0.000 1.028 98 V CA -0.652 61.618 62.300 -0.049 0.000 0.860 98 V CB 1.872 33.508 31.823 -0.313 0.000 0.990 98 V HN 0.315 nan 8.190 nan 0.000 0.453 99 D N 7.588 128.026 120.400 0.063 0.000 2.472 99 D HA 0.065 4.715 4.640 0.017 0.000 0.248 99 D C -1.550 174.486 176.300 -0.439 0.000 1.174 99 D CA -1.532 52.426 54.000 -0.071 0.000 0.883 99 D CB 1.799 42.624 40.800 0.042 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.123 nan 4.420 nan 0.000 0.223 100 P C 0.953 177.946 177.300 -0.512 0.000 1.144 100 P CA 0.689 63.305 63.100 -0.806 0.000 0.783 100 P CB 0.288 31.687 31.700 -0.501 0.000 0.771 101 E N 0.291 120.314 120.200 -0.296 0.000 2.171 101 E HA -0.223 4.137 4.350 0.017 0.000 0.197 101 E C 1.774 178.265 176.600 -0.182 0.000 0.997 101 E CA 1.373 57.679 56.400 -0.158 0.000 0.810 101 E CB -0.913 28.749 29.700 -0.063 0.000 0.738 101 E HN 0.181 nan 8.360 nan 0.000 0.467 102 N N -0.415 118.112 118.700 -0.288 0.000 2.149 102 N HA -0.173 4.577 4.740 0.017 0.000 0.188 102 N C 1.500 176.908 175.510 -0.170 0.000 1.019 102 N CA 1.331 54.236 53.050 -0.242 0.000 0.857 102 N CB -0.354 37.961 38.487 -0.286 0.000 0.997 102 N HN 0.255 nan 8.380 nan 0.000 0.426 103 F N 1.590 121.492 119.950 -0.081 0.000 2.186 103 F HA 0.006 4.542 4.527 0.015 0.000 0.299 103 F C 2.426 178.183 175.800 -0.072 0.000 1.090 103 F CA 0.594 58.538 58.000 -0.094 0.000 1.307 103 F CB -0.651 38.265 39.000 -0.140 0.000 1.019 103 F HN -0.036 nan 8.300 nan 0.000 0.489 104 R N 0.338 120.882 120.500 0.073 0.000 2.066 104 R HA -0.066 4.284 4.340 0.017 0.000 0.232 104 R C 2.244 178.532 176.300 -0.020 0.000 1.131 104 R CA 1.251 57.368 56.100 0.029 0.000 0.955 104 R CB -0.867 29.434 30.300 0.003 0.000 0.851 104 R HN 0.290 nan 8.270 nan 0.000 0.432 105 L N 0.684 121.847 121.223 -0.100 0.000 2.012 105 L HA -0.220 4.130 4.340 0.017 0.000 0.210 105 L C 2.488 179.297 176.870 -0.101 0.000 1.073 105 L CA 0.910 55.613 54.840 -0.228 0.000 0.748 105 L CB -0.545 41.232 42.059 -0.469 0.000 0.891 105 L HN 0.170 nan 8.230 nan 0.000 0.431 106 L N 0.362 121.566 121.223 -0.031 0.000 2.083 106 L HA -0.092 4.258 4.340 0.017 0.000 0.209 106 L C 2.361 179.235 176.870 0.006 0.000 1.083 106 L CA 2.092 56.941 54.840 0.014 0.000 0.752 106 L CB -1.096 40.996 42.059 0.055 0.000 0.899 106 L HN 0.156 nan 8.230 nan 0.000 0.433 107 G N -0.923 107.894 108.800 0.028 0.000 2.440 107 G HA2 -0.327 3.643 3.960 0.017 0.000 0.218 107 G HA3 -0.327 3.643 3.960 0.017 0.000 0.218 107 G C 1.455 176.389 174.900 0.057 0.000 1.154 107 G CA 0.892 46.019 45.100 0.045 0.000 0.767 107 G HN 0.440 nan 8.290 nan 0.000 0.552 108 N N -0.032 118.702 118.700 0.058 0.000 2.270 108 N HA -0.044 4.706 4.740 0.017 0.000 0.181 108 N C 2.301 177.859 175.510 0.079 0.000 1.016 108 N CA 0.633 53.732 53.050 0.082 0.000 0.870 108 N CB -0.226 38.311 38.487 0.083 0.000 0.979 108 N HN 0.174 nan 8.380 nan 0.000 0.431 109 V N 0.940 120.898 119.914 0.073 0.000 2.343 109 V HA -0.179 3.951 4.120 0.017 0.000 0.247 109 V C 2.279 178.375 176.094 0.003 0.000 1.051 109 V CA 1.061 63.398 62.300 0.063 0.000 1.036 109 V CB -0.534 31.341 31.823 0.086 0.000 0.654 109 V HN 0.243 nan 8.190 nan 0.000 0.451 110 L N 0.007 121.217 121.223 -0.022 0.000 2.042 110 L HA -0.135 4.215 4.340 0.017 0.000 0.210 110 L C 2.348 179.177 176.870 -0.068 0.000 1.076 110 L CA 1.869 56.669 54.840 -0.066 0.000 0.749 110 L CB -0.533 41.447 42.059 -0.132 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.228 118.685 119.914 -0.002 0.000 2.343 111 V HA -0.357 3.773 4.120 0.017 0.000 0.247 111 V C 2.633 178.650 176.094 -0.127 0.000 1.051 111 V CA 1.901 64.204 62.300 0.005 0.000 1.036 111 V CB -0.787 31.151 31.823 0.191 0.000 0.654 111 V HN 0.651 nan 8.190 nan 0.000 0.451 112 C N -0.755 118.521 119.300 -0.040 0.000 2.429 112 C HA -0.110 4.360 4.460 0.017 0.000 0.277 112 C C 2.751 177.689 174.990 -0.086 0.000 1.262 112 C CA 0.890 59.880 59.018 -0.046 0.000 1.733 112 C CB -0.833 26.901 27.740 -0.011 0.000 2.010 112 C HN 0.445 nan 8.230 nan 0.000 0.483 113 V N 0.835 120.695 119.914 -0.089 0.000 2.358 113 V HA -0.185 3.945 4.120 0.017 0.000 0.246 113 V C 2.311 178.333 176.094 -0.119 0.000 1.047 113 V CA 1.717 63.980 62.300 -0.062 0.000 1.035 113 V CB -0.554 31.225 31.823 -0.073 0.000 0.658 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 L N 0.097 121.165 121.223 -0.259 0.000 2.046 114 L HA -0.159 4.191 4.340 0.017 0.000 0.208 114 L C 2.726 179.315 176.870 -0.469 0.000 1.077 114 L CA 1.589 56.227 54.840 -0.337 0.000 0.747 114 L CB -0.821 40.838 42.059 -0.667 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -1.045 121.353 122.820 -0.703 0.000 1.902 115 A HA -0.271 4.059 4.320 0.017 0.000 0.217 115 A C 2.259 179.833 177.584 -0.016 0.000 1.181 115 A CA 1.658 53.503 52.037 -0.320 0.000 0.623 115 A CB -0.943 18.004 19.000 -0.088 0.000 0.818 115 A HN 0.529 nan 8.150 nan 0.000 0.443 116 H N -2.221 116.775 119.070 -0.123 0.000 2.357 116 H HA -0.203 4.363 4.556 0.017 0.000 0.301 116 H C 2.155 177.424 175.328 -0.099 0.000 1.082 116 H CA 1.938 57.938 56.048 -0.081 0.000 1.342 116 H CB -0.021 29.695 29.762 -0.078 0.000 1.389 116 H HN 0.713 nan 8.280 nan 0.000 0.511 117 H N -0.690 118.181 119.070 -0.331 0.000 2.372 117 H HA -0.045 4.520 4.556 0.016 0.000 0.301 117 H C 1.376 176.367 175.328 -0.562 0.000 1.065 117 H CA 1.732 57.436 56.048 -0.573 0.000 1.364 117 H CB -0.068 29.255 29.762 -0.732 0.000 1.406 117 H HN 0.225 nan 8.280 nan 0.000 0.521 118 F N -0.291 119.575 119.950 -0.139 0.000 2.714 118 F HA 0.245 4.782 4.527 0.016 0.000 0.294 118 F C 2.040 177.816 175.800 -0.040 0.000 1.120 118 F CA 0.649 58.590 58.000 -0.097 0.000 1.398 118 F CB -0.095 38.923 39.000 0.031 0.000 1.120 118 F HN 0.444 nan 8.300 nan 0.000 0.589 119 G N 0.892 109.764 108.800 0.120 0.000 2.622 119 G HA2 -0.460 3.510 3.960 0.017 0.000 0.307 119 G HA3 -0.460 3.510 3.960 0.017 0.000 0.307 119 G C 1.329 176.331 174.900 0.170 0.000 1.226 119 G CA 0.641 45.805 45.100 0.107 0.000 0.997 119 G HN 0.263 nan 8.290 nan 0.000 0.551 120 K N 0.733 121.202 120.400 0.115 0.000 2.152 120 K HA -0.135 4.195 4.320 0.017 0.000 0.206 120 K C 2.441 179.113 176.600 0.119 0.000 1.048 120 K CA 2.018 58.367 56.287 0.104 0.000 0.933 120 K CB -0.230 32.309 32.500 0.064 0.000 0.721 120 K HN 0.604 nan 8.250 nan 0.000 0.447 121 E N -0.353 119.934 120.200 0.146 0.000 2.204 121 E HA -0.175 4.185 4.350 0.017 0.000 0.195 121 E C 0.022 176.711 176.600 0.149 0.000 0.990 121 E CA 0.407 56.883 56.400 0.128 0.000 0.821 121 E CB 0.008 29.793 29.700 0.142 0.000 0.750 121 E HN 0.162 nan 8.360 nan 0.000 0.477 122 F N 2.856 122.844 119.950 0.063 0.000 2.661 122 F HA 0.062 4.598 4.527 0.015 0.000 0.356 122 F C 0.230 176.064 175.800 0.056 0.000 1.244 122 F CA -0.139 57.893 58.000 0.054 0.000 1.290 122 F CB -0.504 38.551 39.000 0.092 0.000 1.677 122 F HN -0.160 nan 8.300 nan 0.000 0.649 123 T N 1.486 115.967 114.554 -0.121 0.000 2.766 123 T HA 0.178 4.538 4.350 0.017 0.000 0.295 123 T C -1.542 173.047 174.700 -0.184 0.000 1.024 123 T CA -1.380 60.664 62.100 -0.094 0.000 1.018 123 T CB 0.968 69.799 68.868 -0.063 0.000 1.002 123 T HN 0.150 nan 8.240 nan 0.000 0.532 124 P HA -0.015 nan 4.420 nan 0.000 0.216 124 P C -1.459 175.773 177.300 -0.113 0.000 1.153 124 P CA 1.221 64.269 63.100 -0.086 0.000 0.858 124 P CB -1.183 30.499 31.700 -0.030 0.000 0.789 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.590 178.817 177.300 -0.122 0.000 1.150 125 P CA 0.984 64.032 63.100 -0.087 0.000 0.832 125 P CB -0.431 31.232 31.700 -0.061 0.000 0.787 126 V N 0.014 119.814 119.914 -0.189 0.000 2.358 126 V HA -0.259 3.871 4.120 0.017 0.000 0.246 126 V C 2.742 178.647 176.094 -0.315 0.000 1.047 126 V CA 1.855 64.028 62.300 -0.211 0.000 1.035 126 V CB -1.226 30.447 31.823 -0.251 0.000 0.658 126 V HN 0.184 nan 8.190 nan 0.000 0.452 127 Q N 0.154 119.578 119.800 -0.627 0.000 2.061 127 Q HA -0.251 4.099 4.340 0.017 0.000 0.204 127 Q C 2.253 178.232 176.000 -0.036 0.000 0.984 127 Q CA 2.245 57.791 55.803 -0.428 0.000 0.846 127 Q CB -0.306 28.274 28.738 -0.264 0.000 0.902 127 Q HN 0.618 nan 8.270 nan 0.000 0.421 128 A N 0.744 123.531 122.820 -0.056 0.000 1.902 128 A HA -0.136 4.193 4.320 0.017 0.000 0.217 128 A C 2.292 179.875 177.584 -0.002 0.000 1.181 128 A CA 1.758 53.790 52.037 -0.008 0.000 0.623 128 A CB -1.006 17.979 19.000 -0.024 0.000 0.818 128 A HN 0.589 nan 8.150 nan 0.000 0.443 129 A N -1.407 121.395 122.820 -0.031 0.000 1.877 129 A HA -0.126 4.204 4.320 0.017 0.000 0.216 129 A C 2.103 179.641 177.584 -0.076 0.000 1.186 129 A CA 1.633 53.620 52.037 -0.083 0.000 0.620 129 A CB -0.865 18.058 19.000 -0.128 0.000 0.822 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.217 120.542 120.300 0.041 0.000 2.293 130 Y HA -0.196 4.363 4.550 0.014 0.000 0.291 130 Y C 2.859 178.840 175.900 0.134 0.000 1.137 130 Y CA 1.591 59.777 58.100 0.143 0.000 1.202 130 Y CB -0.020 38.627 38.460 0.312 0.000 0.990 130 Y HN 0.334 nan 8.280 nan 0.000 0.537 131 Q N 0.582 120.518 119.800 0.226 0.000 2.084 131 Q HA -0.200 4.150 4.340 0.017 0.000 0.202 131 Q C 1.999 178.052 176.000 0.089 0.000 0.978 131 Q CA 1.434 57.329 55.803 0.154 0.000 0.844 131 Q CB -0.333 28.474 28.738 0.115 0.000 0.898 131 Q HN 0.523 nan 8.270 nan 0.000 0.426 132 K N 0.100 120.522 120.400 0.037 0.000 2.057 132 K HA -0.099 4.231 4.320 0.017 0.000 0.207 132 K C 2.256 178.844 176.600 -0.021 0.000 1.049 132 K CA 1.307 57.590 56.287 -0.006 0.000 0.931 132 K CB -0.169 32.301 32.500 -0.051 0.000 0.714 132 K HN -0.013 nan 8.250 nan 0.000 0.440 133 V N 1.535 121.426 119.914 -0.038 0.000 2.261 133 V HA -0.237 3.893 4.120 0.017 0.000 0.246 133 V C 2.428 178.540 176.094 0.031 0.000 1.047 133 V CA 2.038 64.296 62.300 -0.070 0.000 1.015 133 V CB -0.562 31.176 31.823 -0.142 0.000 0.642 133 V HN 0.264 nan 8.190 nan 0.000 0.446 134 V N -0.893 119.121 119.914 0.167 0.000 2.515 134 V HA -0.081 4.049 4.120 0.017 0.000 0.250 134 V C 2.420 178.572 176.094 0.097 0.000 1.058 134 V CA 1.783 64.212 62.300 0.215 0.000 1.064 134 V CB -1.272 30.695 31.823 0.239 0.000 0.675 134 V HN 0.382 nan 8.190 nan 0.000 0.461 135 A N 1.404 124.262 122.820 0.064 0.000 1.930 135 A HA 0.114 4.444 4.320 0.017 0.000 0.217 135 A C 2.378 179.962 177.584 -0.001 0.000 1.175 135 A CA 1.764 53.822 52.037 0.034 0.000 0.627 135 A CB -1.413 17.606 19.000 0.032 0.000 0.815 135 A HN 0.675 nan 8.150 nan 0.000 0.443 136 G N -0.525 108.262 108.800 -0.022 0.000 2.402 136 G HA2 -0.085 3.885 3.960 0.017 0.000 0.216 136 G HA3 -0.085 3.885 3.960 0.017 0.000 0.216 136 G C 1.492 176.334 174.900 -0.097 0.000 1.162 136 G CA 1.233 46.302 45.100 -0.050 0.000 0.777 136 G HN 0.304 nan 8.290 nan 0.000 0.539 137 V N 1.562 121.386 119.914 -0.151 0.000 2.307 137 V HA -0.110 4.020 4.120 0.017 0.000 0.245 137 V C 3.327 179.215 176.094 -0.343 0.000 1.045 137 V CA 1.968 64.061 62.300 -0.346 0.000 1.024 137 V CB -0.885 30.702 31.823 -0.393 0.000 0.651 137 V HN 0.466 nan 8.190 nan 0.000 0.449 138 A N 0.537 123.266 122.820 -0.151 0.000 1.908 138 A HA -0.245 4.085 4.320 0.017 0.000 0.218 138 A C 2.072 179.633 177.584 -0.038 0.000 1.181 138 A CA 2.156 54.157 52.037 -0.061 0.000 0.627 138 A CB -0.703 18.340 19.000 0.072 0.000 0.818 138 A HN 0.588 nan 8.150 nan 0.000 0.445 139 N N 0.382 119.066 118.700 -0.026 0.000 2.166 139 N HA -0.088 4.662 4.740 0.017 0.000 0.186 139 N C 1.865 177.389 175.510 0.023 0.000 1.019 139 N CA 1.544 54.602 53.050 0.014 0.000 0.856 139 N CB -0.594 37.901 38.487 0.013 0.000 0.993 139 N HN 0.480 nan 8.380 nan 0.000 0.426 140 A N 1.095 123.890 122.820 -0.042 0.000 1.898 140 A HA -0.022 4.308 4.320 0.017 0.000 0.216 140 A C 2.340 179.936 177.584 0.019 0.000 1.181 140 A CA 0.851 52.892 52.037 0.006 0.000 0.620 140 A CB -0.737 18.287 19.000 0.041 0.000 0.819 140 A HN 0.215 nan 8.150 nan 0.000 0.442 141 L N -0.924 120.176 121.223 -0.205 0.000 2.201 141 L HA -0.148 4.202 4.340 0.017 0.000 0.212 141 L C 2.804 179.718 176.870 0.075 0.000 1.105 141 L CA 0.861 55.522 54.840 -0.300 0.000 0.775 141 L CB -0.269 41.116 42.059 -1.123 0.000 0.913 141 L HN 0.451 nan 8.230 nan 0.000 0.440 142 A N -1.923 120.962 122.820 0.108 0.000 2.132 142 A HA -0.157 4.173 4.320 0.017 0.000 0.213 142 A C 2.138 179.883 177.584 0.269 0.000 1.154 142 A CA 0.414 52.505 52.037 0.091 0.000 0.753 142 A CB -0.673 18.325 19.000 -0.003 0.000 0.826 142 A HN 0.438 nan 8.150 nan 0.000 0.469 143 H N 0.098 119.272 119.070 0.174 0.000 2.423 143 H HA 0.003 4.569 4.556 0.016 0.000 0.297 143 H C 0.644 176.093 175.328 0.201 0.000 1.075 143 H CA 1.230 57.369 56.048 0.152 0.000 1.342 143 H CB 0.270 30.091 29.762 0.098 0.000 1.395 143 H HN 0.176 nan 8.280 nan 0.000 0.530 144 K N 0.652 121.183 120.400 0.218 0.000 2.417 144 K HA 0.012 4.342 4.320 0.017 0.000 0.196 144 K C -0.381 176.342 176.600 0.204 0.000 1.023 144 K CA -0.203 56.161 56.287 0.128 0.000 1.122 144 K CB -0.448 32.132 32.500 0.133 0.000 0.850 144 K HN 0.215 nan 8.250 nan 0.000 0.521 145 Y N 1.719 122.078 120.300 0.099 0.000 2.480 145 Y HA 0.012 4.573 4.550 0.020 0.000 0.338 145 Y C 1.194 177.165 175.900 0.117 0.000 1.220 145 Y CA 0.269 58.431 58.100 0.102 0.000 1.430 145 Y CB 0.355 38.855 38.460 0.067 0.000 1.311 145 Y HN 0.308 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.566 4.556 0.017 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496