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 3oow_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR EH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 V N 3.460 123.375 119.914 0.002 0.000 2.372 3 V HA 0.313 4.433 4.120 -0.000 0.000 0.261 3 V C 0.825 176.939 176.094 0.033 0.000 1.055 3 V CA 0.141 62.450 62.300 0.016 0.000 0.930 3 V CB 0.329 32.153 31.823 0.001 0.000 1.031 3 V HN 0.969 nan 8.190 nan 0.000 0.479 4 Q N 3.076 122.910 119.800 0.056 0.000 2.350 4 Q HA 0.249 4.589 4.340 -0.000 0.000 0.225 4 Q C -0.171 175.873 176.000 0.073 0.000 0.878 4 Q CA 0.257 56.091 55.803 0.052 0.000 0.935 4 Q CB 1.680 30.443 28.738 0.043 0.000 1.099 4 Q HN 0.608 nan 8.270 nan 0.000 0.527 5 V N 0.527 120.510 119.914 0.114 0.000 2.540 5 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 5 V C -0.051 176.155 176.094 0.187 0.000 1.035 5 V CA -0.918 61.462 62.300 0.132 0.000 0.873 5 V CB 1.671 33.564 31.823 0.116 0.000 0.992 5 V HN 0.161 nan 8.190 nan 0.000 0.428 6 G N 3.181 112.096 108.800 0.192 0.000 2.335 6 G HA2 0.560 4.520 3.960 -0.000 0.000 0.314 6 G HA3 0.560 4.520 3.960 -0.000 0.000 0.314 6 G C -0.833 174.191 174.900 0.207 0.000 1.129 6 G CA -0.345 44.920 45.100 0.275 0.000 0.912 6 G HN 0.551 nan 8.290 nan 0.000 0.443 7 V N 4.891 124.918 119.914 0.187 0.000 2.328 7 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 7 V C 0.482 176.614 176.094 0.063 0.000 1.021 7 V CA -0.498 61.871 62.300 0.115 0.000 0.838 7 V CB 0.305 32.204 31.823 0.126 0.000 0.999 7 V HN 0.748 nan 8.190 nan 0.000 0.447 11 S N -0.631 115.075 115.700 0.010 0.000 2.570 11 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 11 S C 0.343 174.964 174.600 0.034 0.000 1.149 11 S CA -0.265 57.943 58.200 0.014 0.000 0.837 11 S CB 2.003 65.215 63.200 0.020 0.000 1.124 11 S HN 0.053 nan 8.310 nan 0.000 0.465 12 K N 1.000 121.413 120.400 0.022 0.000 2.211 12 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 12 K C 2.140 178.800 176.600 0.100 0.000 1.047 12 K CA 1.593 57.903 56.287 0.038 0.000 0.935 12 K CB -0.366 32.132 32.500 -0.002 0.000 0.728 12 K HN 0.775 nan 8.250 nan 0.000 0.452 13 S N 0.968 116.713 115.700 0.075 0.000 2.507 13 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 13 S C 1.074 175.730 174.600 0.095 0.000 0.988 13 S CA 1.137 59.385 58.200 0.080 0.000 0.944 13 S CB -0.072 63.157 63.200 0.048 0.000 0.762 13 S HN 0.165 nan 8.310 nan 0.000 0.526 14 D N 0.230 120.695 120.400 0.108 0.000 2.355 14 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 14 D C 1.196 177.598 176.300 0.170 0.000 1.004 14 D CA 0.161 54.224 54.000 0.106 0.000 0.880 14 D CB -0.399 40.453 40.800 0.087 0.000 0.911 14 D HN 0.645 nan 8.370 nan 0.000 0.528 15 W N 2.083 123.378 121.300 -0.009 0.000 2.388 15 W HA -0.218 4.442 4.660 -0.000 0.000 0.294 15 W C 1.878 178.392 176.519 -0.008 0.000 1.212 15 W CA 1.433 58.774 57.345 -0.007 0.000 1.271 15 W CB 0.235 29.695 29.460 -0.002 0.000 1.126 15 W HN 0.021 nan 8.180 nan 0.000 0.535 16 S N 0.075 115.741 115.700 -0.058 0.000 2.440 16 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 16 S C 0.904 175.377 174.600 -0.213 0.000 1.010 16 S CA 1.311 59.400 58.200 -0.185 0.000 0.972 16 S CB -0.783 62.381 63.200 -0.061 0.000 0.774 16 S HN 0.019 nan 8.310 nan 0.000 0.501 20 E N 0.900 120.869 120.200 -0.385 0.000 2.158 20 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 20 E C 1.736 178.208 176.600 -0.214 0.000 0.982 20 E CA 1.081 57.335 56.400 -0.243 0.000 0.823 20 E CB -0.166 29.424 29.700 -0.184 0.000 0.766 20 E HN 0.391 nan 8.360 nan 0.000 0.468 21 C N 0.600 119.763 119.300 -0.229 0.000 2.432 21 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 21 C C 2.995 177.811 174.990 -0.291 0.000 1.249 21 C CA 0.921 59.803 59.018 -0.228 0.000 1.725 21 C CB -1.053 26.572 27.740 -0.192 0.000 2.028 21 C HN 0.484 nan 8.230 nan 0.000 0.477 22 C N 0.656 119.759 119.300 -0.328 0.000 2.440 22 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 22 C C 2.244 177.059 174.990 -0.292 0.000 1.295 22 C CA 1.252 59.981 59.018 -0.482 0.000 1.738 22 C CB -1.366 26.238 27.740 -0.226 0.000 1.987 22 C HN 0.622 nan 8.230 nan 0.000 0.492 23 D N 1.121 121.416 120.400 -0.175 0.000 2.123 23 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 23 D C 1.900 178.152 176.300 -0.080 0.000 0.992 23 D CA 1.252 55.200 54.000 -0.088 0.000 0.833 23 D CB -0.385 40.361 40.800 -0.091 0.000 0.954 23 D HN 0.469 nan 8.370 nan 0.000 0.455 24 I N 0.396 120.888 120.570 -0.130 0.000 2.252 24 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 24 I C 2.401 178.436 176.117 -0.136 0.000 1.102 24 I CA 0.548 61.770 61.300 -0.130 0.000 1.385 24 I CB -0.172 37.709 38.000 -0.199 0.000 1.064 24 I HN -0.022 nan 8.210 nan 0.000 0.414 25 L N 0.310 121.420 121.223 -0.188 0.000 2.042 25 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 25 L C 2.239 179.114 176.870 0.009 0.000 1.076 25 L CA 1.345 56.101 54.840 -0.139 0.000 0.749 25 L CB -0.825 41.053 42.059 -0.301 0.000 0.893 25 L HN 0.290 nan 8.230 nan 0.000 0.432 26 D N 0.248 120.680 120.400 0.053 0.000 2.104 26 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 26 D C 1.880 178.224 176.300 0.073 0.000 0.994 26 D CA 1.471 55.556 54.000 0.141 0.000 0.830 26 D CB -0.410 40.477 40.800 0.144 0.000 0.959 26 D HN 0.474 nan 8.370 nan 0.000 0.452 27 N N 0.069 118.792 118.700 0.039 0.000 2.223 27 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 27 N C 1.591 177.128 175.510 0.046 0.000 1.016 27 N CA 0.306 53.385 53.050 0.048 0.000 0.863 27 N CB 0.060 38.588 38.487 0.067 0.000 0.983 27 N HN 0.135 nan 8.380 nan 0.000 0.429 28 L N -0.147 121.085 121.223 0.016 0.000 2.591 28 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 28 L C 1.004 177.886 176.870 0.020 0.000 1.133 28 L CA -0.123 54.720 54.840 0.005 0.000 0.880 28 L CB -0.098 41.928 42.059 -0.056 0.000 1.033 28 L HN 0.199 nan 8.230 nan 0.000 0.450 29 G N 1.389 110.213 108.800 0.040 0.000 2.198 29 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 29 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 29 G C 0.059 174.992 174.900 0.054 0.000 1.042 29 G CA -0.115 45.014 45.100 0.047 0.000 0.791 29 G HN 0.327 nan 8.290 nan 0.000 0.502 30 I N 1.201 121.817 120.570 0.077 0.000 2.336 30 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 30 I C 1.254 177.479 176.117 0.181 0.000 0.991 30 I CA -0.465 60.890 61.300 0.092 0.000 1.227 30 I CB 1.552 39.586 38.000 0.056 0.000 1.366 30 I HN 0.147 nan 8.210 nan 0.000 0.466 31 G N 6.064 114.936 108.800 0.121 0.000 2.378 31 G HA2 0.341 4.301 3.960 -0.000 0.000 0.255 31 G HA3 0.341 4.301 3.960 -0.000 0.000 0.255 31 G C -0.979 174.025 174.900 0.173 0.000 1.270 31 G CA 0.079 45.232 45.100 0.088 0.000 0.876 31 G HN 0.663 nan 8.290 nan 0.000 0.521 32 Y N -0.800 119.520 120.300 0.032 0.000 2.655 32 Y HA 0.740 5.290 4.550 -0.000 0.000 0.336 32 Y C -0.446 175.487 175.900 0.055 0.000 1.154 32 Y CA -1.707 56.420 58.100 0.046 0.000 1.055 32 Y CB 1.223 39.714 38.460 0.052 0.000 1.295 32 Y HN 0.689 nan 8.280 nan 0.000 0.465 33 E N 0.955 121.255 120.200 0.167 0.000 2.277 33 E HA 0.718 5.068 4.350 -0.000 0.000 0.266 33 E C -1.354 175.403 176.600 0.262 0.000 0.901 33 E CA -1.143 55.318 56.400 0.103 0.000 0.782 33 E CB 2.428 32.186 29.700 0.096 0.000 1.228 33 E HN 1.009 nan 8.360 nan 0.000 0.424 34 C N 0.216 119.623 119.300 0.178 0.000 2.547 34 C HA 0.867 5.327 4.460 -0.000 0.000 0.313 34 C C -0.556 174.440 174.990 0.010 0.000 1.191 34 C CA -0.562 58.549 59.018 0.154 0.000 1.474 34 C CB 0.482 28.369 27.740 0.246 0.000 2.081 34 C HN 1.056 nan 8.230 nan 0.000 0.476 35 E N 1.610 121.789 120.200 -0.035 0.000 2.372 35 E HA 0.577 4.927 4.350 -0.000 0.000 0.279 35 E C -1.584 174.945 176.600 -0.118 0.000 0.946 35 E CA -0.559 55.785 56.400 -0.093 0.000 0.769 35 E CB 2.309 31.954 29.700 -0.092 0.000 1.230 35 E HN 0.707 nan 8.360 nan 0.000 0.442 36 V N 3.345 123.192 119.914 -0.111 0.000 2.432 36 V HA 0.365 4.485 4.120 -0.000 0.000 0.271 36 V C -0.475 175.560 176.094 -0.098 0.000 1.046 36 V CA -0.368 61.878 62.300 -0.090 0.000 0.945 36 V CB 1.079 32.857 31.823 -0.075 0.000 0.992 36 V HN 0.448 nan 8.190 nan 0.000 0.471 37 V N 4.185 124.034 119.914 -0.108 0.000 2.509 37 V HA 0.324 4.444 4.120 -0.000 0.000 0.289 37 V C -0.047 176.001 176.094 -0.078 0.000 1.026 37 V CA -0.290 61.944 62.300 -0.111 0.000 0.872 37 V CB 1.962 33.658 31.823 -0.212 0.000 1.017 37 V HN 0.845 nan 8.190 nan 0.000 0.436 38 S N 3.527 119.196 115.700 -0.053 0.000 2.475 38 S HA 0.597 5.067 4.470 -0.000 0.000 0.281 38 S C 1.299 175.850 174.600 -0.081 0.000 1.198 38 S CA 0.195 58.361 58.200 -0.056 0.000 1.063 38 S CB 1.646 64.831 63.200 -0.024 0.000 0.972 38 S HN 0.995 nan 8.310 nan 0.000 0.486 39 A N 4.140 126.859 122.820 -0.168 0.000 1.969 39 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 39 A C 1.521 178.955 177.584 -0.250 0.000 1.169 39 A CA 1.587 53.488 52.037 -0.227 0.000 0.635 39 A CB -0.780 18.019 19.000 -0.335 0.000 0.810 39 A HN 1.014 nan 8.150 nan 0.000 0.445 40 H N -1.895 117.182 119.070 0.012 0.000 2.476 40 H HA 0.186 4.742 4.556 0.000 0.000 0.292 40 H C 2.222 177.543 175.328 -0.012 0.000 1.019 40 H CA 0.709 56.757 56.048 0.000 0.000 1.330 40 H CB 0.222 29.973 29.762 -0.018 0.000 1.451 40 H HN 0.333 nan 8.280 nan 0.000 0.535 41 R N 0.335 120.885 120.500 0.083 0.000 2.223 41 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 41 R C 0.377 176.684 176.300 0.011 0.000 0.984 41 R CA 1.353 57.477 56.100 0.040 0.000 1.018 41 R CB 0.589 30.907 30.300 0.030 0.000 0.945 41 R HN 0.212 nan 8.270 nan 0.000 0.479 42 T N -1.979 112.573 114.554 -0.002 0.000 3.630 42 T HA 0.262 4.612 4.350 -0.000 0.000 0.238 42 T C -2.139 172.551 174.700 -0.017 0.000 1.195 42 T CA -1.489 60.605 62.100 -0.009 0.000 1.433 42 T CB 1.177 70.041 68.868 -0.006 0.000 0.940 42 T HN -0.127 nan 8.240 nan 0.000 0.641 43 P HA -0.034 nan 4.420 nan 0.000 0.217 43 P C 0.747 177.969 177.300 -0.131 0.000 1.150 43 P CA 1.016 64.057 63.100 -0.098 0.000 0.832 43 P CB 0.311 31.922 31.700 -0.147 0.000 0.787 44 D N 0.135 120.477 120.400 -0.096 0.000 2.144 44 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 44 D C 1.296 177.635 176.300 0.064 0.000 0.978 44 D CA 0.901 54.871 54.000 -0.050 0.000 0.833 44 D CB -0.364 40.414 40.800 -0.036 0.000 0.961 44 D HN 0.282 nan 8.370 nan 0.000 0.470 48 D N -0.268 120.288 120.400 0.260 0.000 2.097 48 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 48 D C 2.188 178.561 176.300 0.121 0.000 0.984 48 D CA 1.798 55.890 54.000 0.154 0.000 0.826 48 D CB -0.127 40.749 40.800 0.127 0.000 0.973 48 D HN 0.295 nan 8.370 nan 0.000 0.460 49 Y N 0.739 121.076 120.300 0.061 0.000 2.081 49 Y HA -0.248 4.302 4.550 -0.000 0.000 0.280 49 Y C 2.188 178.103 175.900 0.025 0.000 1.163 49 Y CA 2.232 60.356 58.100 0.040 0.000 1.135 49 Y CB -0.618 37.868 38.460 0.043 0.000 0.970 49 Y HN 0.083 nan 8.280 nan 0.000 0.498 50 A N -0.008 122.926 122.820 0.191 0.000 1.855 50 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 50 A C 2.072 179.633 177.584 -0.037 0.000 1.191 50 A CA 1.859 53.945 52.037 0.081 0.000 0.613 50 A CB -0.846 18.180 19.000 0.044 0.000 0.829 50 A HN 0.613 nan 8.150 nan 0.000 0.442 51 E N -0.772 119.403 120.200 -0.041 0.000 2.085 51 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 51 E C 1.974 178.537 176.600 -0.062 0.000 0.994 51 E CA 1.812 58.179 56.400 -0.055 0.000 0.801 51 E CB -0.215 29.471 29.700 -0.023 0.000 0.743 51 E HN 0.824 nan 8.360 nan 0.000 0.453 52 T N -2.543 111.960 114.554 -0.084 0.000 3.086 52 T HA 0.366 4.716 4.350 -0.000 0.000 0.250 52 T C 1.712 176.319 174.700 -0.156 0.000 1.074 52 T CA 0.326 62.364 62.100 -0.103 0.000 0.988 52 T CB 0.506 69.316 68.868 -0.097 0.000 0.988 52 T HN 0.123 nan 8.240 nan 0.000 0.530 53 A N 2.497 125.197 122.820 -0.200 0.000 1.883 53 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 53 A C 2.372 179.883 177.584 -0.122 0.000 1.186 53 A CA 1.811 53.709 52.037 -0.232 0.000 0.624 53 A CB -0.680 18.198 19.000 -0.202 0.000 0.822 53 A HN 0.549 nan 8.150 nan 0.000 0.444 54 K N 0.211 120.564 120.400 -0.078 0.000 2.057 54 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 54 K C 1.996 178.569 176.600 -0.045 0.000 1.050 54 K CA 1.572 57.831 56.287 -0.047 0.000 0.935 54 K CB -0.186 32.294 32.500 -0.033 0.000 0.715 54 K HN 0.760 nan 8.250 nan 0.000 0.439 55 E N 0.081 120.250 120.200 -0.052 0.000 2.347 55 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 55 E C 1.409 177.981 176.600 -0.047 0.000 1.008 55 E CA 0.568 56.943 56.400 -0.042 0.000 0.852 55 E CB -0.027 29.651 29.700 -0.038 0.000 0.783 55 E HN 0.257 nan 8.360 nan 0.000 0.505 56 R N 0.196 120.655 120.500 -0.068 0.000 2.313 56 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 56 R C 0.965 177.236 176.300 -0.049 0.000 0.958 56 R CA 0.535 56.595 56.100 -0.067 0.000 1.047 56 R CB 0.310 30.548 30.300 -0.103 0.000 0.955 56 R HN 0.431 nan 8.270 nan 0.000 0.481 57 G N 0.756 109.532 108.800 -0.040 0.000 2.159 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 57 G C 0.114 175.005 174.900 -0.014 0.000 0.986 57 G CA -0.466 44.621 45.100 -0.022 0.000 0.651 57 G HN 0.136 nan 8.290 nan 0.000 0.523 58 L N 0.003 121.211 121.223 -0.024 0.000 2.439 58 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 58 L C 1.480 178.355 176.870 0.008 0.000 1.179 58 L CA -0.262 54.577 54.840 -0.002 0.000 0.828 58 L CB 0.751 42.801 42.059 -0.014 0.000 1.106 58 L HN -0.049 nan 8.230 nan 0.000 0.467 59 K N 1.481 121.898 120.400 0.027 0.000 2.436 59 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 59 K C -0.377 176.250 176.600 0.045 0.000 1.174 59 K CA 0.403 56.707 56.287 0.030 0.000 0.951 59 K CB 1.166 33.683 32.500 0.029 0.000 1.040 59 K HN 0.351 nan 8.250 nan 0.000 0.536 60 V N 2.039 121.988 119.914 0.060 0.000 2.888 60 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 60 V C -0.700 175.452 176.094 0.097 0.000 1.114 60 V CA -0.873 61.475 62.300 0.079 0.000 0.940 60 V CB 2.744 34.614 31.823 0.080 0.000 1.021 60 V HN -0.029 nan 8.190 nan 0.000 0.426 61 I N 4.449 125.085 120.570 0.110 0.000 2.433 61 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 61 I C -0.827 175.353 176.117 0.105 0.000 1.001 61 I CA -0.466 60.914 61.300 0.134 0.000 1.119 61 I CB 1.902 40.001 38.000 0.166 0.000 1.289 61 I HN 0.425 nan 8.210 nan 0.000 0.438 62 I N 5.771 126.392 120.570 0.085 0.000 2.355 62 I HA 0.567 4.737 4.170 -0.000 0.000 0.288 62 I C 0.006 176.150 176.117 0.046 0.000 0.999 62 I CA -0.420 60.911 61.300 0.052 0.000 1.163 62 I CB 1.657 39.659 38.000 0.003 0.000 1.316 62 I HN 0.577 nan 8.210 nan 0.000 0.454 63 A N 4.830 127.678 122.820 0.047 0.000 2.330 63 A HA 0.845 5.165 4.320 -0.000 0.000 0.313 63 A C -0.100 177.504 177.584 0.034 0.000 1.124 63 A CA -0.519 51.537 52.037 0.031 0.000 0.774 63 A CB 1.336 20.355 19.000 0.032 0.000 1.198 63 A HN 0.799 nan 8.150 nan 0.000 0.465 64 G N 0.336 109.151 108.800 0.026 0.000 2.416 64 G HA2 0.819 4.779 3.960 -0.000 0.000 0.329 64 G HA3 0.819 4.779 3.960 -0.000 0.000 0.329 64 G C -0.481 174.434 174.900 0.024 0.000 1.173 64 G CA 0.033 45.150 45.100 0.029 0.000 0.929 64 G HN 1.793 nan 8.290 nan 0.000 0.475 65 A N 0.330 123.166 122.820 0.025 0.000 2.608 65 A HA 0.926 5.246 4.320 -0.000 0.000 0.292 65 A C -0.107 177.490 177.584 0.022 0.000 1.066 65 A CA -0.057 51.991 52.037 0.019 0.000 0.676 65 A CB 1.367 20.373 19.000 0.010 0.000 1.277 65 A HN 1.702 nan 8.150 nan 0.000 0.413 66 G N -0.879 107.931 108.800 0.017 0.000 2.537 66 G HA2 0.762 4.722 3.960 -0.000 0.000 0.323 66 G HA3 0.762 4.722 3.960 -0.000 0.000 0.323 66 G C 0.739 175.644 174.900 0.008 0.000 1.207 66 G CA 0.215 45.324 45.100 0.015 0.000 0.976 66 G HN 2.443 nan 8.290 nan 0.000 0.487 67 G N -0.105 108.698 108.800 0.006 0.000 2.556 67 G HA2 0.208 4.168 3.960 -0.000 0.000 0.283 67 G HA3 0.208 4.168 3.960 -0.000 0.000 0.283 67 G C 0.845 175.744 174.900 -0.002 0.000 1.177 67 G CA 0.573 45.671 45.100 -0.003 0.000 0.978 67 G HN 2.107 nan 8.290 nan 0.000 0.554 68 A N 0.669 123.467 122.820 -0.037 0.000 2.797 68 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 68 A C 0.806 178.306 177.584 -0.140 0.000 1.580 68 A CA 1.410 53.410 52.037 -0.061 0.000 1.277 68 A CB -0.744 18.167 19.000 -0.148 0.000 1.101 68 A HN 2.338 nan 8.150 nan 0.000 0.562 69 A N 2.645 125.489 122.820 0.040 0.000 2.650 69 A HA 0.465 4.785 4.320 -0.000 0.000 0.320 69 A C 0.481 178.186 177.584 0.202 0.000 1.466 69 A CA -0.394 51.679 52.037 0.061 0.000 1.099 69 A CB -0.555 18.480 19.000 0.057 0.000 1.136 69 A HN 0.931 nan 8.150 nan 0.000 0.532 70 H N 1.916 121.013 119.070 0.045 0.000 2.592 70 H HA 0.010 4.566 4.556 -0.000 0.000 0.265 70 H C 1.729 177.039 175.328 -0.030 0.000 0.955 70 H CA 0.174 56.231 56.048 0.016 0.000 1.175 70 H CB 0.464 30.245 29.762 0.033 0.000 1.433 70 H HN 0.639 nan 8.280 nan 0.000 0.537 71 L N 2.416 123.671 121.223 0.053 0.000 2.012 71 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 71 L C -0.936 175.960 176.870 0.043 0.000 1.073 71 L CA 1.820 56.669 54.840 0.015 0.000 0.748 71 L CB -0.776 41.270 42.059 -0.023 0.000 0.891 71 L HN 0.079 nan 8.230 nan 0.000 0.431 72 P HA -0.022 nan 4.420 nan 0.000 0.216 72 P C 0.791 178.118 177.300 0.044 0.000 1.153 72 P CA 1.334 64.462 63.100 0.048 0.000 0.848 72 P CB -0.370 31.359 31.700 0.049 0.000 0.787 76 A N 0.538 123.362 122.820 0.008 0.000 1.972 76 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 76 A C 2.103 179.667 177.584 -0.034 0.000 1.169 76 A CA 2.491 54.527 52.037 -0.002 0.000 0.635 76 A CB -0.489 18.516 19.000 0.008 0.000 0.810 76 A HN 0.997 nan 8.150 nan 0.000 0.446 77 A N -1.359 121.429 122.820 -0.054 0.000 2.067 77 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 77 A C 1.823 179.316 177.584 -0.152 0.000 1.158 77 A CA 1.419 53.405 52.037 -0.085 0.000 0.661 77 A CB -0.065 18.890 19.000 -0.074 0.000 0.801 77 A HN 0.261 nan 8.150 nan 0.000 0.452 78 K N -0.911 119.374 120.400 -0.191 0.000 2.402 78 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 78 K C -0.098 176.417 176.600 -0.142 0.000 1.056 78 K CA 0.321 56.452 56.287 -0.260 0.000 1.069 78 K CB 0.603 32.815 32.500 -0.480 0.000 0.888 78 K HN 0.331 nan 8.250 nan 0.000 0.546 79 T N -0.155 114.351 114.554 -0.081 0.000 2.909 79 T HA 0.188 4.538 4.350 -0.000 0.000 0.299 79 T C 0.823 175.506 174.700 -0.029 0.000 1.073 79 T CA -0.373 61.700 62.100 -0.046 0.000 0.999 79 T CB 1.588 70.445 68.868 -0.017 0.000 1.098 79 T HN 0.169 nan 8.240 nan 0.000 0.477 80 T N 1.996 116.536 114.554 -0.022 0.000 3.113 80 T HA 0.304 4.654 4.350 -0.000 0.000 0.256 80 T C 1.055 175.757 174.700 0.004 0.000 1.131 80 T CA 0.017 62.111 62.100 -0.011 0.000 1.074 80 T CB -0.436 68.425 68.868 -0.012 0.000 0.944 80 T HN 0.455 nan 8.240 nan 0.000 0.516 81 L N 2.395 123.623 121.223 0.008 0.000 2.467 81 L HA 0.300 4.640 4.340 -0.000 0.000 0.270 81 L C -1.913 174.982 176.870 0.042 0.000 1.205 81 L CA -2.138 52.718 54.840 0.025 0.000 0.828 81 L CB -0.158 41.918 42.059 0.029 0.000 1.101 81 L HN 0.027 nan 8.230 nan 0.000 0.479 82 P HA 0.075 nan 4.420 nan 0.000 0.267 82 P C -0.846 176.511 177.300 0.096 0.000 1.205 82 P CA -0.028 63.124 63.100 0.087 0.000 0.765 82 P CB 0.798 32.572 31.700 0.123 0.000 0.828 83 V N 5.050 125.017 119.914 0.089 0.000 2.459 83 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 83 V C 0.395 176.554 176.094 0.108 0.000 1.029 83 V CA -0.675 61.680 62.300 0.092 0.000 0.874 83 V CB 1.539 33.403 31.823 0.067 0.000 0.985 83 V HN 0.345 nan 8.190 nan 0.000 0.438 84 L N 4.222 125.526 121.223 0.136 0.000 2.307 84 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 84 L C 0.639 177.604 176.870 0.158 0.000 1.023 84 L CA -0.389 54.572 54.840 0.203 0.000 0.810 84 L CB 1.644 43.824 42.059 0.201 0.000 1.231 84 L HN 0.754 nan 8.230 nan 0.000 0.423 85 G N 2.439 111.346 108.800 0.179 0.000 2.368 85 G HA2 0.555 4.515 3.960 -0.000 0.000 0.320 85 G HA3 0.555 4.515 3.960 -0.000 0.000 0.320 85 G C -0.869 174.128 174.900 0.162 0.000 1.158 85 G CA -0.309 44.863 45.100 0.119 0.000 0.912 85 G HN 0.302 nan 8.290 nan 0.000 0.456 86 V N 4.745 124.719 119.914 0.101 0.000 2.350 86 V HA 0.328 4.448 4.120 -0.000 0.000 0.285 86 V C -2.186 173.940 176.094 0.053 0.000 1.014 86 V CA -1.678 60.672 62.300 0.083 0.000 0.831 86 V CB 1.999 33.844 31.823 0.036 0.000 1.000 86 V HN 0.603 nan 8.190 nan 0.000 0.433 87 P HA 0.236 nan 4.420 nan 0.000 0.281 87 P C -0.371 176.944 177.300 0.025 0.000 1.286 87 P CA -0.086 63.035 63.100 0.033 0.000 0.772 87 P CB 0.935 32.651 31.700 0.027 0.000 0.862 88 V N 4.685 124.612 119.914 0.021 0.000 2.583 88 V HA 0.123 4.243 4.120 -0.000 0.000 0.287 88 V C 1.034 177.136 176.094 0.012 0.000 1.051 88 V CA -0.460 61.849 62.300 0.015 0.000 1.010 88 V CB 0.694 32.527 31.823 0.018 0.000 0.988 88 V HN 0.471 nan 8.190 nan 0.000 0.478 89 K N 3.922 124.326 120.400 0.008 0.000 2.351 89 K HA 0.132 4.452 4.320 -0.000 0.000 0.287 89 K C 0.470 177.074 176.600 0.007 0.000 1.068 89 K CA -0.150 56.141 56.287 0.006 0.000 0.998 89 K CB 0.198 32.700 32.500 0.002 0.000 0.968 89 K HN 0.902 nan 8.250 nan 0.000 0.464 90 S N 2.279 117.983 115.700 0.007 0.000 2.584 90 S HA 0.019 4.489 4.470 -0.000 0.000 0.273 90 S C 1.347 175.951 174.600 0.005 0.000 1.311 90 S CA -0.299 57.905 58.200 0.007 0.000 1.034 90 S CB 1.673 64.876 63.200 0.006 0.000 0.939 90 S HN 0.693 nan 8.310 nan 0.000 0.513 91 S N 1.855 117.558 115.700 0.005 0.000 2.368 91 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 91 S C 1.893 176.495 174.600 0.003 0.000 1.030 91 S CA 1.533 59.735 58.200 0.004 0.000 0.999 91 S CB -1.735 61.467 63.200 0.004 0.000 0.844 91 S HN 0.998 nan 8.310 nan 0.000 0.459 92 T N 0.490 115.045 114.554 0.002 0.000 2.735 92 T HA 0.230 4.580 4.350 -0.000 0.000 0.256 92 T C 1.561 176.262 174.700 0.002 0.000 1.042 92 T CA 0.713 62.814 62.100 0.001 0.000 1.147 92 T CB -0.595 68.273 68.868 0.000 0.000 0.865 92 T HN 0.374 nan 8.240 nan 0.000 0.421 93 L N 1.173 122.398 121.223 0.003 0.000 2.818 93 L HA 0.374 4.714 4.340 -0.000 0.000 0.243 93 L C 0.033 176.906 176.870 0.005 0.000 1.185 93 L CA -0.286 54.557 54.840 0.004 0.000 0.988 93 L CB -0.364 41.697 42.059 0.004 0.000 1.292 93 L HN 0.274 nan 8.230 nan 0.000 0.519 94 N N 1.381 120.084 118.700 0.004 0.000 2.708 94 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 94 N C 1.153 176.666 175.510 0.006 0.000 1.097 94 N CA 1.080 54.133 53.050 0.005 0.000 0.710 94 N CB -1.117 37.373 38.487 0.004 0.000 1.032 94 N HN 0.677 nan 8.380 nan 0.000 0.551 95 G N -0.816 107.988 108.800 0.007 0.000 2.159 95 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.256 95 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.256 95 G C 0.859 175.765 174.900 0.010 0.000 0.977 95 G CA 0.827 45.933 45.100 0.010 0.000 0.652 95 G HN 0.545 nan 8.290 nan 0.000 0.531 96 Q N 0.092 119.897 119.800 0.008 0.000 2.084 96 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 96 Q C 2.389 178.396 176.000 0.011 0.000 0.978 96 Q CA 1.807 57.615 55.803 0.008 0.000 0.844 96 Q CB -0.174 28.567 28.738 0.006 0.000 0.898 96 Q HN 0.779 nan 8.270 nan 0.000 0.426 97 D N 0.068 120.476 120.400 0.014 0.000 2.097 97 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 97 D C 1.775 178.091 176.300 0.027 0.000 0.989 97 D CA 1.583 55.595 54.000 0.020 0.000 0.827 97 D CB -0.629 40.181 40.800 0.016 0.000 0.966 97 D HN -0.026 nan 8.370 nan 0.000 0.456 98 S N 0.357 116.071 115.700 0.023 0.000 2.370 98 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 98 S C 1.827 176.445 174.600 0.029 0.000 1.033 98 S CA 1.042 59.259 58.200 0.029 0.000 1.011 98 S CB -0.514 62.700 63.200 0.023 0.000 0.852 98 S HN 0.275 nan 8.310 nan 0.000 0.457 99 L N 1.767 123.001 121.223 0.019 0.000 2.017 99 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 99 L C 1.970 178.845 176.870 0.008 0.000 1.073 99 L CA 1.628 56.474 54.840 0.009 0.000 0.745 99 L CB -0.675 41.385 42.059 0.002 0.000 0.894 99 L HN 0.278 nan 8.230 nan 0.000 0.432 100 L N -1.271 119.960 121.223 0.014 0.000 2.093 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 100 L C 2.414 179.299 176.870 0.026 0.000 1.085 100 L CA 1.092 55.940 54.840 0.013 0.000 0.755 100 L CB -0.603 41.464 42.059 0.015 0.000 0.904 100 L HN 0.212 nan 8.230 nan 0.000 0.435 101 S N -0.166 115.563 115.700 0.049 0.000 2.442 101 S HA -0.045 4.425 4.470 -0.000 0.000 0.236 101 S C 1.840 176.484 174.600 0.073 0.000 1.007 101 S CA 1.067 59.319 58.200 0.086 0.000 0.965 101 S CB -0.037 63.244 63.200 0.134 0.000 0.773 101 S HN 0.310 nan 8.310 nan 0.000 0.504 102 I N -0.769 119.828 120.570 0.044 0.000 2.685 102 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 102 I C 2.140 178.256 176.117 -0.003 0.000 1.102 102 I CA 0.396 61.714 61.300 0.028 0.000 1.442 102 I CB -0.219 37.797 38.000 0.027 0.000 1.194 102 I HN 0.107 nan 8.210 nan 0.000 0.448 103 V N 0.738 120.641 119.914 -0.018 0.000 2.591 103 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 103 V C 1.382 177.455 176.094 -0.036 0.000 1.053 103 V CA 1.175 63.448 62.300 -0.045 0.000 1.068 103 V CB -0.198 31.588 31.823 -0.061 0.000 0.689 103 V HN 0.295 nan 8.190 nan 0.000 0.462 107 A N 0.349 123.161 122.820 -0.014 0.000 2.548 107 A HA 0.465 4.785 4.320 -0.000 0.000 0.247 107 A C 1.235 178.812 177.584 -0.012 0.000 1.067 107 A CA 1.640 53.669 52.037 -0.013 0.000 0.757 107 A CB -0.870 18.124 19.000 -0.011 0.000 0.996 107 A HN 1.380 nan 8.150 nan 0.000 0.504 108 G N 1.230 110.023 108.800 -0.012 0.000 2.797 108 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.195 108 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.195 108 G C -0.123 174.770 174.900 -0.012 0.000 1.026 108 G CA 0.056 45.149 45.100 -0.011 0.000 0.759 108 G HN 0.800 nan 8.290 nan 0.000 0.475 109 I N 3.116 123.678 120.570 -0.014 0.000 2.521 109 I HA 0.374 4.544 4.170 -0.000 0.000 0.277 109 I C -2.433 173.676 176.117 -0.013 0.000 1.054 109 I CA -1.951 59.340 61.300 -0.014 0.000 1.117 109 I CB 1.011 39.001 38.000 -0.016 0.000 1.217 109 I HN -0.009 nan 8.210 nan 0.000 0.469 110 P HA 0.510 nan 4.420 nan 0.000 0.286 110 P C -0.688 176.605 177.300 -0.013 0.000 1.261 110 P CA -0.510 62.581 63.100 -0.016 0.000 0.821 110 P CB 2.164 33.856 31.700 -0.014 0.000 1.013 111 V N 1.405 121.303 119.914 -0.027 0.000 2.483 111 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 111 V C 0.165 176.212 176.094 -0.078 0.000 1.027 111 V CA -1.029 61.257 62.300 -0.024 0.000 0.855 111 V CB 1.511 33.330 31.823 -0.008 0.000 0.995 111 V HN 0.785 nan 8.190 nan 0.000 0.424 112 A N 3.888 126.653 122.820 -0.092 0.000 2.444 112 A HA 0.582 4.902 4.320 -0.000 0.000 0.273 112 A C 0.497 177.872 177.584 -0.348 0.000 1.136 112 A CA 0.145 52.022 52.037 -0.266 0.000 0.799 112 A CB -0.185 18.653 19.000 -0.270 0.000 1.081 112 A HN 0.774 nan 8.150 nan 0.000 0.509 113 T N 2.932 117.175 114.554 -0.519 0.000 2.859 113 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 113 T C -0.498 173.740 174.700 -0.770 0.000 1.005 113 T CA 0.065 61.921 62.100 -0.406 0.000 1.025 113 T CB 0.612 69.358 68.868 -0.203 0.000 0.977 113 T HN 0.386 nan 8.240 nan 0.000 0.458 114 F N 0.522 120.413 119.950 -0.099 0.000 2.631 114 F HA 0.720 5.247 4.527 0.000 0.000 0.350 114 F C 0.832 176.601 175.800 -0.052 0.000 1.080 114 F CA -1.432 56.516 58.000 -0.086 0.000 1.026 114 F CB 0.680 39.627 39.000 -0.088 0.000 1.347 114 F HN 0.627 nan 8.300 nan 0.000 0.501 115 A N 0.645 123.558 122.820 0.154 0.000 2.448 115 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 115 A C -0.095 177.524 177.584 0.058 0.000 1.080 115 A CA -0.298 51.782 52.037 0.071 0.000 0.779 115 A CB -0.323 18.715 19.000 0.064 0.000 1.026 115 A HN 0.595 nan 8.150 nan 0.000 0.499 116 I N 1.576 122.165 120.570 0.032 0.000 2.710 116 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 116 I C 1.266 177.395 176.117 0.019 0.000 1.181 116 I CA 1.676 62.990 61.300 0.024 0.000 1.430 116 I CB -0.362 37.646 38.000 0.014 0.000 1.367 116 I HN 1.165 nan 8.210 nan 0.000 0.577 120 G N 0.444 109.259 108.800 0.024 0.000 2.403 120 G HA2 0.203 4.162 3.960 -0.000 0.000 0.216 120 G HA3 0.203 4.162 3.960 -0.000 0.000 0.216 120 G C 1.659 176.534 174.900 -0.042 0.000 1.154 120 G CA 1.698 46.833 45.100 0.059 0.000 0.784 120 G HN 1.217 nan 8.290 nan 0.000 0.538 121 A N 1.169 123.953 122.820 -0.060 0.000 1.883 121 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 121 A C 2.299 179.785 177.584 -0.163 0.000 1.186 121 A CA 2.070 54.040 52.037 -0.113 0.000 0.624 121 A CB -0.418 18.518 19.000 -0.107 0.000 0.822 121 A HN 0.374 nan 8.150 nan 0.000 0.444 122 K N -0.507 119.814 120.400 -0.132 0.000 2.032 122 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 122 K C 1.816 178.306 176.600 -0.184 0.000 1.048 122 K CA 1.517 57.720 56.287 -0.139 0.000 0.927 122 K CB -0.266 32.191 32.500 -0.071 0.000 0.712 122 K HN 0.373 nan 8.250 nan 0.000 0.441 123 N N 0.741 119.340 118.700 -0.170 0.000 2.244 123 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 123 N C 1.628 176.804 175.510 -0.557 0.000 1.016 123 N CA 1.198 54.117 53.050 -0.219 0.000 0.866 123 N CB -0.284 38.188 38.487 -0.025 0.000 0.980 123 N HN 0.203 nan 8.380 nan 0.000 0.430 124 A N 0.905 123.278 122.820 -0.746 0.000 1.902 124 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 124 A C 2.355 179.700 177.584 -0.397 0.000 1.181 124 A CA 1.948 53.467 52.037 -0.864 0.000 0.623 124 A CB -0.885 17.792 19.000 -0.539 0.000 0.818 124 A HN 0.304 nan 8.150 nan 0.000 0.443 125 A N -0.200 122.442 122.820 -0.296 0.000 1.883 125 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 125 A C 2.161 179.613 177.584 -0.221 0.000 1.186 125 A CA 1.602 53.500 52.037 -0.232 0.000 0.624 125 A CB -0.661 18.193 19.000 -0.243 0.000 0.822 125 A HN 0.484 nan 8.150 nan 0.000 0.444 126 L N -2.426 118.644 121.223 -0.254 0.000 2.141 126 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 126 L C 2.438 179.231 176.870 -0.127 0.000 1.094 126 L CA 1.304 55.997 54.840 -0.246 0.000 0.763 126 L CB -0.433 41.466 42.059 -0.267 0.000 0.908 126 L HN 0.498 nan 8.230 nan 0.000 0.437 127 F N 0.529 120.341 119.950 -0.231 0.000 2.206 127 F HA -0.093 4.434 4.527 0.000 0.000 0.298 127 F C 2.460 178.213 175.800 -0.079 0.000 1.090 127 F CA 0.951 58.883 58.000 -0.113 0.000 1.323 127 F CB -0.082 38.861 39.000 -0.096 0.000 1.028 127 F HN -0.019 nan 8.300 nan 0.000 0.492 128 A N 0.536 123.365 122.820 0.014 0.000 1.883 128 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 128 A C 2.405 179.932 177.584 -0.095 0.000 1.186 128 A CA 1.921 53.945 52.037 -0.020 0.000 0.624 128 A CB -1.575 17.412 19.000 -0.022 0.000 0.822 128 A HN 0.468 nan 8.150 nan 0.000 0.444 129 A N 0.277 123.025 122.820 -0.121 0.000 1.908 129 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 129 A C 2.512 180.015 177.584 -0.136 0.000 1.181 129 A CA 2.539 54.505 52.037 -0.118 0.000 0.627 129 A CB -1.031 17.885 19.000 -0.141 0.000 0.818 129 A HN 1.126 nan 8.150 nan 0.000 0.445 130 S N -0.356 115.217 115.700 -0.211 0.000 2.447 130 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 130 S C 1.799 176.247 174.600 -0.253 0.000 1.006 130 S CA 1.206 59.260 58.200 -0.243 0.000 0.957 130 S CB -0.649 62.354 63.200 -0.328 0.000 0.773 130 S HN 0.495 nan 8.310 nan 0.000 0.507 131 I N 1.023 121.428 120.570 -0.275 0.000 2.233 131 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 131 I C 2.246 178.330 176.117 -0.055 0.000 1.093 131 I CA 1.072 62.274 61.300 -0.164 0.000 1.380 131 I CB -0.281 37.654 38.000 -0.108 0.000 1.067 131 I HN 0.270 nan 8.210 nan 0.000 0.413 132 L N 0.652 121.847 121.223 -0.046 0.000 2.313 132 L HA -0.148 4.192 4.340 -0.000 0.000 0.214 132 L C 2.655 179.528 176.870 0.004 0.000 1.119 132 L CA 0.684 55.520 54.840 -0.007 0.000 0.809 132 L CB -0.588 41.464 42.059 -0.012 0.000 0.933 132 L HN 0.401 nan 8.230 nan 0.000 0.449 133 Q N -0.588 119.206 119.800 -0.010 0.000 2.291 133 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 133 Q C 2.030 178.045 176.000 0.025 0.000 0.976 133 Q CA 1.601 57.403 55.803 -0.002 0.000 0.875 133 Q CB -0.588 28.141 28.738 -0.015 0.000 0.927 133 Q HN 0.574 nan 8.270 nan 0.000 0.450 134 H N 1.204 120.249 119.070 -0.041 0.000 2.423 134 H HA -0.058 4.498 4.556 0.000 0.000 0.297 134 H C 0.870 176.185 175.328 -0.021 0.000 1.075 134 H CA 1.811 57.840 56.048 -0.031 0.000 1.342 134 H CB 0.487 30.230 29.762 -0.032 0.000 1.395 134 H HN 0.569 nan 8.280 nan 0.000 0.530 135 T N -2.567 111.955 114.554 -0.052 0.000 3.132 135 T HA 0.117 4.467 4.350 -0.000 0.000 0.274 135 T C -0.069 174.600 174.700 -0.051 0.000 1.011 135 T CA -0.509 61.541 62.100 -0.084 0.000 0.899 135 T CB 0.552 69.417 68.868 -0.006 0.000 1.089 135 T HN 0.083 nan 8.240 nan 0.000 0.543 136 D N 1.034 121.410 120.400 -0.040 0.000 2.402 136 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 136 D C 0.900 177.183 176.300 -0.028 0.000 1.294 136 D CA -0.566 53.418 54.000 -0.027 0.000 0.948 136 D CB 1.086 41.879 40.800 -0.011 0.000 1.202 136 D HN -0.108 nan 8.370 nan 0.000 0.561 137 I N 2.696 123.247 120.570 -0.031 0.000 2.208 137 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 137 I C 1.897 178.006 176.117 -0.013 0.000 1.097 137 I CA 0.918 62.203 61.300 -0.025 0.000 1.363 137 I CB -0.821 37.164 38.000 -0.025 0.000 1.051 137 I HN 0.416 nan 8.210 nan 0.000 0.413 138 N N 0.942 119.637 118.700 -0.008 0.000 2.166 138 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 138 N C 1.978 177.489 175.510 0.002 0.000 1.019 138 N CA 1.078 54.128 53.050 -0.001 0.000 0.856 138 N CB -0.196 38.292 38.487 0.002 0.000 0.993 138 N HN 0.384 nan 8.380 nan 0.000 0.426 139 I N 0.927 121.495 120.570 -0.003 0.000 2.252 139 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 139 I C 2.308 178.420 176.117 -0.009 0.000 1.102 139 I CA 0.845 62.140 61.300 -0.008 0.000 1.385 139 I CB -0.317 37.675 38.000 -0.013 0.000 1.064 139 I HN 0.037 nan 8.210 nan 0.000 0.414 140 A N 0.988 123.803 122.820 -0.009 0.000 1.908 140 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 140 A C 2.334 179.922 177.584 0.007 0.000 1.181 140 A CA 1.815 53.850 52.037 -0.004 0.000 0.627 140 A CB -0.476 18.520 19.000 -0.008 0.000 0.818 140 A HN 0.334 nan 8.150 nan 0.000 0.445 141 K N -0.565 119.840 120.400 0.008 0.000 2.057 141 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 141 K C 2.348 178.966 176.600 0.030 0.000 1.050 141 K CA 1.070 57.367 56.287 0.017 0.000 0.935 141 K CB -0.310 32.198 32.500 0.013 0.000 0.715 141 K HN 0.441 nan 8.250 nan 0.000 0.439 142 A N 1.303 124.140 122.820 0.029 0.000 1.902 142 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 142 A C 2.075 179.702 177.584 0.072 0.000 1.181 142 A CA 1.159 53.224 52.037 0.046 0.000 0.623 142 A CB -0.454 18.564 19.000 0.030 0.000 0.818 142 A HN 0.239 nan 8.150 nan 0.000 0.443 143 L N -0.354 120.892 121.223 0.038 0.000 2.072 143 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 143 L C 2.623 179.554 176.870 0.101 0.000 1.079 143 L CA 2.033 56.898 54.840 0.041 0.000 0.752 143 L CB -0.817 41.230 42.059 -0.019 0.000 0.906 143 L HN 0.321 nan 8.230 nan 0.000 0.436 144 A N -0.692 122.168 122.820 0.068 0.000 1.908 144 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 144 A C 2.260 179.894 177.584 0.083 0.000 1.181 144 A CA 1.803 53.881 52.037 0.067 0.000 0.627 144 A CB -0.722 18.303 19.000 0.041 0.000 0.818 144 A HN 0.511 nan 8.150 nan 0.000 0.445 145 E N -0.795 119.455 120.200 0.085 0.000 2.106 145 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 145 E C 1.595 178.250 176.600 0.093 0.000 0.984 145 E CA 1.167 57.611 56.400 0.073 0.000 0.806 145 E CB -0.501 29.235 29.700 0.060 0.000 0.750 145 E HN 0.572 nan 8.360 nan 0.000 0.458 146 F N 0.975 120.924 119.950 -0.002 0.000 2.102 146 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 146 F C 2.168 177.970 175.800 0.003 0.000 1.105 146 F CA 1.700 59.697 58.000 -0.005 0.000 1.239 146 F CB -0.096 38.897 39.000 -0.012 0.000 0.991 146 F HN -0.072 nan 8.300 nan 0.000 0.474 147 R N 0.126 120.781 120.500 0.257 0.000 2.081 147 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 147 R C 2.481 178.799 176.300 0.031 0.000 1.131 147 R CA 1.238 57.426 56.100 0.148 0.000 0.960 147 R CB -0.888 29.506 30.300 0.157 0.000 0.856 147 R HN 0.395 nan 8.270 nan 0.000 0.436 148 A N 1.151 123.988 122.820 0.028 0.000 1.902 148 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 148 A C 2.103 179.674 177.584 -0.021 0.000 1.181 148 A CA 1.355 53.397 52.037 0.008 0.000 0.623 148 A CB -0.357 18.653 19.000 0.016 0.000 0.818 148 A HN 0.238 nan 8.150 nan 0.000 0.443 149 E N 0.435 120.596 120.200 -0.065 0.000 2.072 149 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 149 E C 2.296 178.837 176.600 -0.098 0.000 0.985 149 E CA 1.667 58.013 56.400 -0.090 0.000 0.801 149 E CB -0.320 29.283 29.700 -0.161 0.000 0.750 149 E HN 0.901 nan 8.360 nan 0.000 0.452 150 Q N -0.434 119.248 119.800 -0.196 0.000 2.119 150 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 150 Q C 1.952 177.958 176.000 0.009 0.000 0.972 150 Q CA 1.812 57.529 55.803 -0.144 0.000 0.847 150 Q CB -0.470 28.112 28.738 -0.260 0.000 0.903 150 Q HN 0.021 nan 8.270 nan 0.000 0.433 151 T N 0.940 115.494 114.554 0.001 0.000 2.708 151 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 151 T C 1.820 176.534 174.700 0.024 0.000 1.037 151 T CA 1.344 63.456 62.100 0.020 0.000 1.146 151 T CB -0.145 68.732 68.868 0.016 0.000 0.865 151 T HN 0.312 nan 8.240 nan 0.000 0.435 152 R N -0.130 120.384 120.500 0.024 0.000 2.091 152 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 152 R C 2.248 178.570 176.300 0.038 0.000 1.136 152 R CA 1.401 57.515 56.100 0.023 0.000 0.959 152 R CB -0.609 29.707 30.300 0.026 0.000 0.856 152 R HN 0.381 nan 8.270 nan 0.000 0.437 153 F N 1.169 121.082 119.950 -0.062 0.000 2.126 153 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 153 F C 2.040 177.814 175.800 -0.043 0.000 1.096 153 F CA 1.299 59.265 58.000 -0.058 0.000 1.255 153 F CB -0.241 38.713 39.000 -0.076 0.000 0.997 153 F HN -0.269 nan 8.300 nan 0.000 0.479 154 V N 0.601 120.470 119.914 -0.075 0.000 2.358 154 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 154 V C 2.485 178.484 176.094 -0.160 0.000 1.047 154 V CA 1.776 63.986 62.300 -0.149 0.000 1.035 154 V CB -0.716 31.097 31.823 -0.017 0.000 0.658 154 V HN 0.364 nan 8.190 nan 0.000 0.452 155 L N -0.296 120.867 121.223 -0.099 0.000 2.131 155 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 155 L C 2.383 179.187 176.870 -0.111 0.000 1.092 155 L CA 1.559 56.350 54.840 -0.082 0.000 0.759 155 L CB -0.486 41.547 42.059 -0.045 0.000 0.903 155 L HN 0.396 nan 8.230 nan 0.000 0.435 156 E N -0.379 119.729 120.200 -0.153 0.000 2.442 156 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 156 E C 0.164 176.634 176.600 -0.217 0.000 1.030 156 E CA 0.119 56.427 56.400 -0.153 0.000 0.869 156 E CB 0.279 29.908 29.700 -0.119 0.000 0.857 156 E HN 0.413 nan 8.360 nan 0.000 0.505 157 N N 1.024 119.540 118.700 -0.307 0.000 2.696 157 N HA 0.088 4.828 4.740 -0.000 0.000 0.308 157 N C -2.102 173.281 175.510 -0.211 0.000 1.915 157 N CA -0.672 52.191 53.050 -0.313 0.000 0.906 157 N CB 1.199 39.353 38.487 -0.555 0.000 1.284 157 N HN 0.124 nan 8.380 nan 0.000 0.488 158 P HA -0.039 nan 4.420 nan 0.000 0.225 158 P C 0.079 177.337 177.300 -0.071 0.000 1.156 158 P CA 0.891 63.934 63.100 -0.094 0.000 0.787 158 P CB 0.497 32.154 31.700 -0.072 0.000 0.802 159 D N 1.271 121.629 120.400 -0.070 0.000 2.359 159 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 159 D C -1.430 174.849 176.300 -0.035 0.000 1.118 159 D CA -2.509 51.465 54.000 -0.044 0.000 0.844 159 D CB 1.182 41.959 40.800 -0.039 0.000 1.059 159 D HN 0.037 nan 8.370 nan 0.000 0.493 160 P HA -0.037 nan 4.420 nan 0.000 0.234 160 P C 0.771 178.080 177.300 0.014 0.000 1.167 160 P CA 0.383 63.478 63.100 -0.008 0.000 0.763 160 P CB 0.369 32.068 31.700 -0.002 0.000 0.835 161 R N -0.002 120.512 120.500 0.022 0.000 2.313 161 R HA 0.092 4.432 4.340 -0.000 0.000 0.199 161 R C 0.677 177.042 176.300 0.109 0.000 0.958 161 R CA -0.023 56.114 56.100 0.062 0.000 1.047 161 R CB -0.241 30.095 30.300 0.061 0.000 0.955 161 R HN 0.385 nan 8.270 nan 0.000 0.481 162 E N 1.003 121.224 120.200 0.034 0.000 2.481 162 E HA -0.090 4.260 4.350 -0.000 0.000 0.263 162 E C -0.310 176.316 176.600 0.044 0.000 0.992 162 E CA 0.801 57.185 56.400 -0.027 0.000 0.938 162 E CB 0.315 29.974 29.700 -0.068 0.000 0.933 162 E HN 0.340 nan 8.360 nan 0.000 0.453 163 H N 0.000 119.065 119.070 -0.008 0.000 2.539 163 H HA 0.000 4.556 4.556 0.000 0.000 0.296 163 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 163 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 163 H HN 0.000 nan 8.280 nan 0.000 0.496