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 3nfe_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLVVYPWTQR YFSGFGNLYN DATA SEQUENCE AEGIMSNANV AAHGIKVLHG LDRGMKNMDN IADAYTDLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAAVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.896 176.094 -0.330 0.000 1.182 1 V CA 0.000 62.131 62.300 -0.281 0.000 1.235 1 V CB 0.000 31.594 31.823 -0.382 0.000 1.184 2 E N 0.616 120.621 120.200 -0.326 0.000 2.338 2 E HA 0.510 4.860 4.350 0.000 0.000 0.272 2 E C -1.528 174.873 176.600 -0.332 0.000 1.029 2 E CA 0.366 56.642 56.400 -0.207 0.000 0.872 2 E CB 0.780 30.408 29.700 -0.119 0.000 1.015 2 E HN 0.558 nan 8.360 nan 0.000 0.417 3 W N 1.506 122.820 121.300 0.023 0.000 2.656 3 W HA 0.298 4.958 4.660 -0.000 0.000 0.327 3 W C 0.051 176.584 176.519 0.023 0.000 1.041 3 W CA -0.905 56.458 57.345 0.030 0.000 1.229 3 W CB 1.484 30.968 29.460 0.039 0.000 1.397 3 W HN 0.375 nan 8.180 nan 0.000 0.479 4 T N -1.430 113.291 114.554 0.278 0.000 2.904 4 T HA 0.098 4.448 4.350 0.000 0.000 0.290 4 T C 0.744 175.540 174.700 0.160 0.000 1.018 4 T CA -0.387 61.813 62.100 0.166 0.000 1.075 4 T CB 1.304 70.240 68.868 0.114 0.000 0.986 4 T HN 0.366 nan 8.240 nan 0.000 0.523 5 D N 0.616 121.077 120.400 0.101 0.000 2.149 5 D HA -0.102 4.538 4.640 0.000 0.000 0.198 5 D C 1.867 178.205 176.300 0.062 0.000 0.990 5 D CA 1.274 55.317 54.000 0.071 0.000 0.839 5 D CB -0.118 40.711 40.800 0.047 0.000 0.948 5 D HN 0.777 nan 8.370 nan 0.000 0.460 6 K N 0.715 121.155 120.400 0.068 0.000 2.097 6 K HA -0.148 4.172 4.320 0.000 0.000 0.206 6 K C 1.840 178.484 176.600 0.073 0.000 1.049 6 K CA 1.152 57.473 56.287 0.057 0.000 0.933 6 K CB 0.137 32.668 32.500 0.050 0.000 0.717 6 K HN 0.103 nan 8.250 nan 0.000 0.442 7 E N 0.042 120.317 120.200 0.126 0.000 2.051 7 E HA -0.173 4.177 4.350 0.000 0.000 0.192 7 E C 2.152 178.784 176.600 0.054 0.000 0.991 7 E CA 1.128 57.631 56.400 0.173 0.000 0.799 7 E CB 0.010 29.951 29.700 0.402 0.000 0.748 7 E HN 0.266 nan 8.360 nan 0.000 0.449 8 R N 0.526 121.034 120.500 0.013 0.000 2.083 8 R HA -0.117 4.223 4.340 0.000 0.000 0.237 8 R C 2.527 178.785 176.300 -0.071 0.000 1.137 8 R CA 1.628 57.661 56.100 -0.111 0.000 0.951 8 R CB -0.350 29.905 30.300 -0.074 0.000 0.851 8 R HN 0.064 nan 8.270 nan 0.000 0.434 9 S N 0.853 116.545 115.700 -0.013 0.000 2.402 9 S HA -0.031 4.439 4.470 0.000 0.000 0.229 9 S C 2.019 176.629 174.600 0.016 0.000 1.021 9 S CA 0.812 59.012 58.200 0.001 0.000 0.974 9 S CB -0.115 63.094 63.200 0.015 0.000 0.800 9 S HN 0.223 nan 8.310 nan 0.000 0.484 10 I N 1.539 122.124 120.570 0.026 0.000 2.202 10 I HA -0.141 4.029 4.170 0.000 0.000 0.242 10 I C 1.941 178.094 176.117 0.060 0.000 1.091 10 I CA 0.931 62.258 61.300 0.045 0.000 1.368 10 I CB -0.387 37.648 38.000 0.058 0.000 1.058 10 I HN 0.239 nan 8.210 nan 0.000 0.410 11 I N 0.417 121.005 120.570 0.031 0.000 2.151 11 I HA -0.311 3.859 4.170 0.000 0.000 0.243 11 I C 2.808 178.967 176.117 0.070 0.000 1.080 11 I CA 1.498 62.810 61.300 0.020 0.000 1.339 11 I CB -1.701 36.164 38.000 -0.225 0.000 1.039 11 I HN 0.207 nan 8.210 nan 0.000 0.409 12 S N 0.378 116.071 115.700 -0.011 0.000 2.359 12 S HA -0.251 4.219 4.470 0.000 0.000 0.224 12 S C 1.964 176.618 174.600 0.090 0.000 1.035 12 S CA 1.948 60.154 58.200 0.010 0.000 1.018 12 S CB -0.307 62.878 63.200 -0.024 0.000 0.876 12 S HN 0.480 nan 8.310 nan 0.000 0.448 13 D N 0.824 121.281 120.400 0.095 0.000 2.087 13 D HA -0.111 4.529 4.640 0.000 0.000 0.192 13 D C 1.961 178.380 176.300 0.199 0.000 0.993 13 D CA 1.580 55.673 54.000 0.156 0.000 0.828 13 D CB -0.532 40.334 40.800 0.110 0.000 0.968 13 D HN 0.519 nan 8.370 nan 0.000 0.448 14 I N -0.427 120.215 120.570 0.119 0.000 2.163 14 I HA -0.288 3.882 4.170 0.000 0.000 0.243 14 I C 2.370 178.473 176.117 -0.023 0.000 1.085 14 I CA 0.883 62.195 61.300 0.020 0.000 1.347 14 I CB -0.303 37.665 38.000 -0.053 0.000 1.044 14 I HN -0.025 nan 8.210 nan 0.000 0.408 15 F N 0.643 120.569 119.950 -0.040 0.000 2.171 15 F HA -0.250 4.278 4.527 0.000 0.000 0.300 15 F C 2.934 178.744 175.800 0.016 0.000 1.090 15 F CA 1.759 59.744 58.000 -0.025 0.000 1.293 15 F CB -0.430 38.549 39.000 -0.034 0.000 1.013 15 F HN 0.132 nan 8.300 nan 0.000 0.486 16 S N -1.227 114.559 115.700 0.143 0.000 2.423 16 S HA -0.188 4.282 4.470 0.000 0.000 0.231 16 S C 1.557 176.033 174.600 -0.207 0.000 1.014 16 S CA 1.278 59.455 58.200 -0.039 0.000 0.965 16 S CB -0.571 62.555 63.200 -0.124 0.000 0.785 16 S HN 0.479 nan 8.310 nan 0.000 0.495 17 H N -0.348 118.731 119.070 0.016 0.000 2.594 17 H HA 0.379 4.935 4.556 -0.000 0.000 0.279 17 H C 0.088 175.384 175.328 -0.052 0.000 1.042 17 H CA -0.183 55.857 56.048 -0.012 0.000 1.177 17 H CB 0.036 29.780 29.762 -0.030 0.000 1.524 17 H HN 0.450 nan 8.280 nan 0.000 0.537 18 M N 2.149 121.739 119.600 -0.017 0.000 2.246 18 M HA -0.023 4.457 4.480 0.000 0.000 0.350 18 M C -0.254 176.020 176.300 -0.042 0.000 1.406 18 M CA 0.046 55.242 55.300 -0.174 0.000 1.089 18 M CB 0.422 32.702 32.600 -0.533 0.000 1.782 18 M HN -0.125 nan 8.290 nan 0.000 0.457 19 D N 4.424 124.778 120.400 -0.077 0.000 2.494 19 D HA 0.075 4.715 4.640 0.000 0.000 0.217 19 D C 0.076 176.362 176.300 -0.025 0.000 1.153 19 D CA 0.104 54.109 54.000 0.007 0.000 0.954 19 D CB 0.081 40.875 40.800 -0.011 0.000 1.034 19 D HN 0.567 nan 8.370 nan 0.000 0.518 20 Y N 1.075 121.308 120.300 -0.111 0.000 2.256 20 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 20 Y C 1.862 177.701 175.900 -0.102 0.000 1.155 20 Y CA 0.958 58.957 58.100 -0.169 0.000 1.203 20 Y CB -0.035 38.242 38.460 -0.305 0.000 0.980 20 Y HN 0.356 nan 8.280 nan 0.000 0.530 21 D N -0.744 119.725 120.400 0.114 0.000 2.224 21 D HA -0.125 4.515 4.640 0.000 0.000 0.205 21 D C 1.629 177.941 176.300 0.020 0.000 0.965 21 D CA 1.370 55.409 54.000 0.065 0.000 0.852 21 D CB -0.183 40.652 40.800 0.059 0.000 0.947 21 D HN 0.453 nan 8.370 nan 0.000 0.494 22 D N -0.730 119.668 120.400 -0.003 0.000 2.262 22 D HA -0.016 4.624 4.640 0.000 0.000 0.212 22 D C 1.945 178.210 176.300 -0.058 0.000 0.964 22 D CA 0.303 54.285 54.000 -0.030 0.000 0.875 22 D CB 0.343 41.121 40.800 -0.037 0.000 0.996 22 D HN -0.097 nan 8.370 nan 0.000 0.497 23 I N 0.707 121.221 120.570 -0.093 0.000 2.277 23 I HA 0.065 4.235 4.170 0.000 0.000 0.243 23 I C 2.511 178.569 176.117 -0.099 0.000 1.094 23 I CA 1.166 62.387 61.300 -0.131 0.000 1.393 23 I CB -1.543 36.323 38.000 -0.223 0.000 1.078 23 I HN 0.136 nan 8.210 nan 0.000 0.417 24 G N 2.485 111.236 108.800 -0.082 0.000 2.545 24 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 24 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 24 G C -0.447 174.441 174.900 -0.020 0.000 1.218 24 G CA 0.828 45.903 45.100 -0.043 0.000 0.787 24 G HN 0.277 nan 8.290 nan 0.000 0.571 25 P HA -0.094 nan 4.420 nan 0.000 0.213 25 P C 1.771 179.059 177.300 -0.020 0.000 1.170 25 P CA 1.756 64.851 63.100 -0.007 0.000 0.902 25 P CB -0.097 31.599 31.700 -0.007 0.000 0.789 26 K N -0.495 119.886 120.400 -0.033 0.000 2.044 26 K HA -0.135 4.185 4.320 0.000 0.000 0.210 26 K C 2.202 178.777 176.600 -0.042 0.000 1.049 26 K CA 1.756 58.018 56.287 -0.042 0.000 0.927 26 K CB -0.841 31.626 32.500 -0.056 0.000 0.713 26 K HN 0.057 nan 8.250 nan 0.000 0.443 27 A N 1.137 123.932 122.820 -0.041 0.000 1.969 27 A HA -0.120 4.200 4.320 0.000 0.000 0.218 27 A C 2.105 179.686 177.584 -0.004 0.000 1.169 27 A CA 1.068 53.090 52.037 -0.025 0.000 0.635 27 A CB -0.374 18.614 19.000 -0.020 0.000 0.810 27 A HN 0.224 nan 8.150 nan 0.000 0.445 28 L N -0.517 120.703 121.223 -0.005 0.000 2.095 28 L HA -0.017 4.323 4.340 0.000 0.000 0.204 28 L C 2.552 179.410 176.870 -0.020 0.000 1.080 28 L CA 2.241 57.081 54.840 0.001 0.000 0.759 28 L CB -0.468 41.591 42.059 0.001 0.000 0.914 28 L HN 0.262 nan 8.230 nan 0.000 0.439 29 S N -0.422 115.262 115.700 -0.026 0.000 2.370 29 S HA -0.239 4.231 4.470 0.000 0.000 0.226 29 S C 2.072 176.644 174.600 -0.047 0.000 1.033 29 S CA 1.575 59.754 58.200 -0.035 0.000 1.011 29 S CB -0.409 62.773 63.200 -0.030 0.000 0.852 29 S HN 0.419 nan 8.310 nan 0.000 0.457 30 R N 0.248 120.720 120.500 -0.048 0.000 2.073 30 R HA -0.114 4.226 4.340 0.000 0.000 0.234 30 R C 2.653 178.897 176.300 -0.094 0.000 1.134 30 R CA 1.659 57.717 56.100 -0.070 0.000 0.952 30 R CB -0.809 29.454 30.300 -0.062 0.000 0.850 30 R HN 0.476 nan 8.270 nan 0.000 0.433 31 C N 0.458 119.732 119.300 -0.043 0.000 2.425 31 C HA -0.005 4.455 4.460 0.000 0.000 0.277 31 C C 2.441 177.393 174.990 -0.064 0.000 1.280 31 C CA 0.670 59.685 59.018 -0.006 0.000 1.744 31 C CB -0.993 26.798 27.740 0.084 0.000 1.989 31 C HN 0.573 nan 8.230 nan 0.000 0.491 32 L N 0.778 121.968 121.223 -0.055 0.000 2.291 32 L HA -0.042 4.298 4.340 0.000 0.000 0.214 32 L C 2.515 179.326 176.870 -0.098 0.000 1.120 32 L CA 1.449 56.252 54.840 -0.062 0.000 0.799 32 L CB -0.436 41.598 42.059 -0.042 0.000 0.925 32 L HN 0.513 nan 8.230 nan 0.000 0.446 33 V N -4.618 115.228 119.914 -0.115 0.000 3.125 33 V HA 0.056 4.176 4.120 0.000 0.000 0.249 33 V C 1.866 177.844 176.094 -0.193 0.000 1.113 33 V CA 0.566 62.795 62.300 -0.118 0.000 1.106 33 V CB 0.547 32.319 31.823 -0.085 0.000 0.768 33 V HN 0.096 nan 8.190 nan 0.000 0.468 34 V N -0.063 119.668 119.914 -0.304 0.000 2.878 34 V HA 0.181 4.301 4.120 0.000 0.000 0.250 34 V C 0.635 176.263 176.094 -0.777 0.000 1.075 34 V CA 1.030 63.016 62.300 -0.524 0.000 1.096 34 V CB -0.431 30.993 31.823 -0.665 0.000 0.724 34 V HN 0.697 nan 8.190 nan 0.000 0.467 35 Y N -0.275 119.761 120.300 -0.440 0.000 2.490 35 Y HA 0.384 4.934 4.550 -0.000 0.000 0.346 35 Y C -1.839 173.462 175.900 -0.999 0.000 1.023 35 Y CA -2.965 54.510 58.100 -1.041 0.000 1.142 35 Y CB 0.414 38.244 38.460 -1.050 0.000 1.126 35 Y HN 0.139 nan 8.280 nan 0.000 0.647 36 P HA -0.194 nan 4.420 nan 0.000 0.220 36 P C 1.136 178.415 177.300 -0.035 0.000 1.144 36 P CA 1.586 64.598 63.100 -0.147 0.000 0.800 36 P CB -0.099 31.603 31.700 0.003 0.000 0.772 37 W N 0.637 121.988 121.300 0.084 0.000 2.525 37 W HA -0.044 4.616 4.660 -0.000 0.000 0.259 37 W C 1.528 178.066 176.519 0.033 0.000 1.253 37 W CA 1.350 58.713 57.345 0.030 0.000 1.262 37 W CB -2.436 27.038 29.460 0.023 0.000 1.122 37 W HN -0.072 nan 8.180 nan 0.000 0.607 38 T N -1.629 112.859 114.554 -0.109 0.000 3.007 38 T HA -0.182 4.168 4.350 0.000 0.000 0.270 38 T C 1.510 176.318 174.700 0.180 0.000 1.107 38 T CA 1.413 63.584 62.100 0.119 0.000 1.118 38 T CB -0.570 68.346 68.868 0.081 0.000 0.889 38 T HN 0.441 nan 8.240 nan 0.000 0.506 39 Q N 0.732 120.580 119.800 0.080 0.000 2.297 39 Q HA -0.106 4.234 4.340 0.000 0.000 0.208 39 Q C 2.437 178.409 176.000 -0.046 0.000 0.981 39 Q CA 1.064 56.914 55.803 0.079 0.000 0.876 39 Q CB -0.348 28.407 28.738 0.028 0.000 0.921 39 Q HN 0.622 nan 8.270 nan 0.000 0.446 40 R N 0.422 120.798 120.500 -0.206 0.000 2.139 40 R HA -0.201 4.139 4.340 0.000 0.000 0.243 40 R C 0.870 176.852 176.300 -0.530 0.000 1.145 40 R CA 1.539 57.384 56.100 -0.425 0.000 0.976 40 R CB -0.106 29.785 30.300 -0.682 0.000 0.866 40 R HN 0.355 nan 8.270 nan 0.000 0.449 41 Y N -1.424 118.671 120.300 -0.341 0.000 2.466 41 Y HA 0.152 4.702 4.550 0.000 0.000 0.272 41 Y C -0.075 175.271 175.900 -0.924 0.000 1.169 41 Y CA -0.322 57.404 58.100 -0.623 0.000 1.285 41 Y CB 0.492 38.473 38.460 -0.798 0.000 1.078 41 Y HN -0.056 nan 8.280 nan 0.000 0.523 42 F N -1.198 118.623 119.950 -0.215 0.000 2.597 42 F HA 0.300 4.827 4.527 -0.000 0.000 0.336 42 F C 1.201 176.819 175.800 -0.304 0.000 1.432 42 F CA -0.797 56.873 58.000 -0.551 0.000 1.120 42 F CB 0.225 38.599 39.000 -1.045 0.000 1.253 42 F HN -0.151 nan 8.300 nan 0.000 0.546 43 S N 0.741 116.427 115.700 -0.024 0.000 2.354 43 S HA -0.193 4.277 4.470 0.000 0.000 0.219 43 S C 2.479 177.156 174.600 0.127 0.000 1.035 43 S CA 1.805 60.030 58.200 0.041 0.000 1.037 43 S CB -0.687 62.533 63.200 0.034 0.000 0.956 43 S HN 0.685 nan 8.310 nan 0.000 0.428 44 G N 0.774 109.695 108.800 0.201 0.000 2.479 44 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 44 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 44 G C 0.969 176.056 174.900 0.311 0.000 1.115 44 G CA 0.510 45.753 45.100 0.238 0.000 0.757 44 G HN 0.396 nan 8.290 nan 0.000 0.560 45 F N 1.329 121.303 119.950 0.039 0.000 2.287 45 F HA 0.146 4.673 4.527 0.000 0.000 0.301 45 F C 2.131 177.915 175.800 -0.028 0.000 1.069 45 F CA 0.613 58.614 58.000 0.003 0.000 1.372 45 F CB -0.516 38.478 39.000 -0.010 0.000 1.056 45 F HN 0.434 nan 8.300 nan 0.000 0.523 46 G N -0.340 108.542 108.800 0.136 0.000 2.785 46 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 46 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 46 G C -0.215 174.608 174.900 -0.128 0.000 1.251 46 G CA -0.249 44.873 45.100 0.038 0.000 1.129 46 G HN 0.330 nan 8.290 nan 0.000 0.573 47 N N 1.124 119.736 118.700 -0.148 0.000 2.405 47 N HA 0.500 5.240 4.740 0.000 0.000 0.260 47 N C 0.769 176.041 175.510 -0.397 0.000 1.152 47 N CA -0.142 52.687 53.050 -0.368 0.000 0.948 47 N CB 0.034 38.507 38.487 -0.024 0.000 1.111 47 N HN 0.450 nan 8.380 nan 0.000 0.485 48 L N 3.689 124.482 121.223 -0.717 0.000 3.333 48 L HA 0.146 4.486 4.340 0.000 0.000 0.299 48 L C 0.347 177.076 176.870 -0.236 0.000 1.256 48 L CA -0.355 54.278 54.840 -0.345 0.000 1.037 48 L CB 0.010 41.931 42.059 -0.231 0.000 1.423 48 L HN 0.655 nan 8.230 nan 0.000 0.605 49 Y N 1.162 121.481 120.300 0.032 0.000 2.200 49 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 49 Y C 1.402 177.312 175.900 0.017 0.000 1.137 49 Y CA 0.383 58.498 58.100 0.024 0.000 1.163 49 Y CB 0.104 38.578 38.460 0.023 0.000 0.988 49 Y HN 0.455 nan 8.280 nan 0.000 0.518 50 N N -1.492 117.290 118.700 0.138 0.000 3.157 50 N HA 0.365 5.105 4.740 0.000 0.000 0.291 50 N C 0.487 176.016 175.510 0.032 0.000 1.515 50 N CA -0.159 52.936 53.050 0.075 0.000 0.807 50 N CB 0.630 39.162 38.487 0.074 0.000 1.672 50 N HN -0.045 nan 8.380 nan 0.000 0.592 51 A N 0.183 123.012 122.820 0.015 0.000 1.902 51 A HA -0.152 4.168 4.320 0.000 0.000 0.217 51 A C 1.699 179.283 177.584 -0.001 0.000 1.181 51 A CA 1.922 53.957 52.037 -0.004 0.000 0.623 51 A CB -1.049 17.944 19.000 -0.012 0.000 0.818 51 A HN 0.801 nan 8.150 nan 0.000 0.443 52 E N -0.247 119.959 120.200 0.010 0.000 2.023 52 E HA -0.092 4.258 4.350 0.000 0.000 0.196 52 E C 2.161 178.768 176.600 0.012 0.000 1.003 52 E CA 1.322 57.729 56.400 0.011 0.000 0.809 52 E CB -0.725 28.986 29.700 0.019 0.000 0.755 52 E HN 0.539 nan 8.360 nan 0.000 0.449 53 G N 1.057 109.872 108.800 0.025 0.000 2.491 53 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 53 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 53 G C 1.664 176.560 174.900 -0.006 0.000 1.180 53 G CA 1.249 46.361 45.100 0.020 0.000 0.774 53 G HN 0.152 nan 8.290 nan 0.000 0.562 54 I N 0.300 120.859 120.570 -0.017 0.000 2.151 54 I HA -0.220 3.950 4.170 0.000 0.000 0.243 54 I C 2.800 178.908 176.117 -0.014 0.000 1.080 54 I CA 1.369 62.654 61.300 -0.024 0.000 1.339 54 I CB -0.145 37.836 38.000 -0.032 0.000 1.039 54 I HN 0.154 nan 8.210 nan 0.000 0.409 55 M N -0.219 119.373 119.600 -0.014 0.000 2.659 55 M HA -0.044 4.436 4.480 0.000 0.000 0.243 55 M C 1.384 177.678 176.300 -0.009 0.000 1.111 55 M CA 0.800 56.092 55.300 -0.014 0.000 1.070 55 M CB -0.056 32.534 32.600 -0.017 0.000 1.525 55 M HN 0.300 nan 8.290 nan 0.000 0.517 56 S N -1.674 114.023 115.700 -0.005 0.000 2.749 56 S HA 0.170 4.640 4.470 0.000 0.000 0.246 56 S C 0.058 174.656 174.600 -0.005 0.000 1.023 56 S CA -0.809 57.389 58.200 -0.004 0.000 1.012 56 S CB -0.155 63.045 63.200 0.001 0.000 0.942 56 S HN 0.341 nan 8.310 nan 0.000 0.531 57 N N 1.734 120.431 118.700 -0.005 0.000 2.408 57 N HA 0.415 5.155 4.740 0.000 0.000 0.257 57 N C 1.120 176.619 175.510 -0.020 0.000 1.064 57 N CA 0.448 53.494 53.050 -0.006 0.000 0.952 57 N CB 1.600 40.094 38.487 0.011 0.000 1.093 57 N HN 0.306 nan 8.380 nan 0.000 0.490 58 A N 4.734 127.530 122.820 -0.039 0.000 1.933 58 A HA -0.181 4.139 4.320 0.000 0.000 0.218 58 A C 1.776 179.292 177.584 -0.113 0.000 1.175 58 A CA 1.195 53.198 52.037 -0.058 0.000 0.628 58 A CB -0.256 18.711 19.000 -0.055 0.000 0.814 58 A HN 0.735 nan 8.150 nan 0.000 0.444 59 N N 0.374 118.955 118.700 -0.199 0.000 2.058 59 N HA -0.133 4.607 4.740 0.000 0.000 0.191 59 N C 1.699 176.977 175.510 -0.386 0.000 1.037 59 N CA 1.660 54.412 53.050 -0.497 0.000 0.848 59 N CB -0.946 37.034 38.487 -0.845 0.000 1.021 59 N HN 0.223 nan 8.380 nan 0.000 0.422 60 V N 1.703 121.590 119.914 -0.045 0.000 2.252 60 V HA -0.284 3.836 4.120 0.000 0.000 0.249 60 V C 2.424 178.558 176.094 0.068 0.000 1.056 60 V CA 2.033 64.426 62.300 0.155 0.000 1.022 60 V CB -1.151 30.734 31.823 0.104 0.000 0.641 60 V HN 0.368 nan 8.190 nan 0.000 0.445 61 A N -0.051 122.777 122.820 0.014 0.000 1.873 61 A HA -0.210 4.110 4.320 0.000 0.000 0.218 61 A C 2.444 180.047 177.584 0.032 0.000 1.193 61 A CA 2.575 54.620 52.037 0.014 0.000 0.629 61 A CB -1.021 17.978 19.000 -0.002 0.000 0.826 61 A HN 0.637 nan 8.150 nan 0.000 0.447 62 A N -1.494 121.333 122.820 0.012 0.000 1.940 62 A HA -0.205 4.115 4.320 0.000 0.000 0.219 62 A C 2.057 179.708 177.584 0.112 0.000 1.176 62 A CA 2.217 54.278 52.037 0.040 0.000 0.631 62 A CB -0.825 18.172 19.000 -0.005 0.000 0.814 62 A HN 0.750 nan 8.150 nan 0.000 0.446 63 H N -0.579 118.509 119.070 0.030 0.000 2.462 63 H HA 0.080 4.636 4.556 -0.000 0.000 0.292 63 H C 2.124 177.519 175.328 0.111 0.000 1.049 63 H CA 1.274 57.392 56.048 0.116 0.000 1.334 63 H CB -0.385 29.513 29.762 0.227 0.000 1.404 63 H HN 0.357 nan 8.280 nan 0.000 0.544 64 G N 0.234 109.080 108.800 0.077 0.000 2.422 64 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 64 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 64 G C 1.733 176.644 174.900 0.019 0.000 1.146 64 G CA 0.872 45.981 45.100 0.016 0.000 0.769 64 G HN 0.445 nan 8.290 nan 0.000 0.547 65 I N -0.082 120.523 120.570 0.058 0.000 2.252 65 I HA -0.109 4.061 4.170 0.000 0.000 0.245 65 I C 2.782 179.015 176.117 0.194 0.000 1.102 65 I CA 1.093 62.459 61.300 0.111 0.000 1.385 65 I CB -0.118 37.968 38.000 0.143 0.000 1.064 65 I HN 0.112 nan 8.210 nan 0.000 0.414 66 K N 0.487 120.970 120.400 0.138 0.000 2.025 66 K HA -0.135 4.185 4.320 0.000 0.000 0.207 66 K C 2.094 178.769 176.600 0.125 0.000 1.049 66 K CA 1.261 57.640 56.287 0.154 0.000 0.933 66 K CB -0.010 32.538 32.500 0.079 0.000 0.714 66 K HN 0.076 nan 8.250 nan 0.000 0.438 67 V N 1.465 121.368 119.914 -0.018 0.000 2.324 67 V HA -0.266 3.854 4.120 0.000 0.000 0.250 67 V C 2.212 178.375 176.094 0.115 0.000 1.060 67 V CA 1.537 63.849 62.300 0.021 0.000 1.042 67 V CB -0.359 31.444 31.823 -0.034 0.000 0.650 67 V HN 0.295 nan 8.190 nan 0.000 0.450 68 L N -0.954 120.328 121.223 0.098 0.000 2.141 68 L HA -0.099 4.241 4.340 0.000 0.000 0.209 68 L C 2.427 179.457 176.870 0.267 0.000 1.094 68 L CA 1.765 56.664 54.840 0.098 0.000 0.763 68 L CB -0.789 41.234 42.059 -0.060 0.000 0.908 68 L HN 0.368 nan 8.230 nan 0.000 0.437 69 H N -1.045 118.243 119.070 0.362 0.000 2.491 69 H HA 0.026 4.582 4.556 0.000 0.000 0.290 69 H C 2.038 177.538 175.328 0.286 0.000 1.050 69 H CA 0.928 57.183 56.048 0.345 0.000 1.309 69 H CB -0.288 29.563 29.762 0.148 0.000 1.392 69 H HN 0.430 nan 8.280 nan 0.000 0.554 70 G N 0.521 109.542 108.800 0.368 0.000 2.479 70 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 70 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 70 G C 1.700 176.869 174.900 0.448 0.000 1.115 70 G CA 0.301 45.605 45.100 0.340 0.000 0.757 70 G HN 0.329 nan 8.290 nan 0.000 0.560 71 L N 0.068 121.582 121.223 0.485 0.000 2.446 71 L HA 0.124 4.464 4.340 0.000 0.000 0.219 71 L C 1.995 179.241 176.870 0.627 0.000 1.116 71 L CA 0.087 55.319 54.840 0.653 0.000 0.844 71 L CB -0.083 42.458 42.059 0.804 0.000 0.970 71 L HN -0.023 nan 8.230 nan 0.000 0.457 72 D N 1.116 121.822 120.400 0.511 0.000 2.123 72 D HA -0.179 4.461 4.640 0.000 0.000 0.196 72 D C 2.239 178.600 176.300 0.101 0.000 0.992 72 D CA 1.223 55.414 54.000 0.320 0.000 0.833 72 D CB -0.070 40.936 40.800 0.344 0.000 0.954 72 D HN 0.395 nan 8.370 nan 0.000 0.455 73 R N 0.511 121.058 120.500 0.078 0.000 2.091 73 R HA -0.066 4.274 4.340 0.000 0.000 0.238 73 R C 2.365 178.636 176.300 -0.049 0.000 1.136 73 R CA 1.545 57.603 56.100 -0.069 0.000 0.959 73 R CB -1.202 28.956 30.300 -0.236 0.000 0.856 73 R HN 0.136 nan 8.270 nan 0.000 0.437 74 G N 2.728 111.594 108.800 0.109 0.000 2.511 74 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 74 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 74 G C 1.629 176.668 174.900 0.232 0.000 1.218 74 G CA 1.434 46.704 45.100 0.283 0.000 0.788 74 G HN 0.511 nan 8.290 nan 0.000 0.560 75 M N -0.470 119.190 119.600 0.100 0.000 2.476 75 M HA 0.329 4.809 4.480 0.000 0.000 0.262 75 M C 1.707 177.808 176.300 -0.331 0.000 1.079 75 M CA 1.353 56.449 55.300 -0.340 0.000 1.104 75 M CB 0.040 31.883 32.600 -1.262 0.000 1.409 75 M HN -0.068 nan 8.290 nan 0.000 0.467 76 K N 0.968 121.232 120.400 -0.227 0.000 2.505 76 K HA 0.133 4.453 4.320 0.000 0.000 0.192 76 K C -0.077 176.459 176.600 -0.106 0.000 1.025 76 K CA 0.161 56.350 56.287 -0.162 0.000 1.086 76 K CB -0.076 32.353 32.500 -0.118 0.000 0.840 76 K HN 0.498 nan 8.250 nan 0.000 0.514 77 N N 0.471 119.119 118.700 -0.087 0.000 2.820 77 N HA 0.029 4.769 4.740 0.000 0.000 0.209 77 N C 0.471 175.977 175.510 -0.006 0.000 1.406 77 N CA 0.023 53.046 53.050 -0.045 0.000 0.916 77 N CB 0.495 38.961 38.487 -0.035 0.000 1.532 77 N HN -0.065 nan 8.380 nan 0.000 0.559 78 M N -0.219 119.341 119.600 -0.068 0.000 2.337 78 M HA -0.122 4.358 4.480 0.000 0.000 0.261 78 M C 0.369 176.784 176.300 0.191 0.000 1.067 78 M CA 1.766 57.000 55.300 -0.110 0.000 1.074 78 M CB -0.661 31.654 32.600 -0.476 0.000 1.395 78 M HN 0.217 nan 8.290 nan 0.000 0.431 79 D N -1.339 119.157 120.400 0.159 0.000 2.360 79 D HA -0.011 4.629 4.640 0.000 0.000 0.210 79 D C 0.672 177.060 176.300 0.148 0.000 1.047 79 D CA 0.248 54.378 54.000 0.217 0.000 0.854 79 D CB 0.120 41.011 40.800 0.151 0.000 0.936 79 D HN 0.152 nan 8.370 nan 0.000 0.514 80 N N 0.426 119.191 118.700 0.108 0.000 2.599 80 N HA 0.241 4.981 4.740 0.000 0.000 0.309 80 N C 0.608 176.165 175.510 0.079 0.000 1.743 80 N CA -0.063 53.031 53.050 0.075 0.000 0.918 80 N CB 0.204 38.712 38.487 0.035 0.000 1.339 80 N HN 0.039 nan 8.380 nan 0.000 0.493 81 I N -0.348 120.303 120.570 0.134 0.000 2.226 81 I HA -0.221 3.949 4.170 0.000 0.000 0.245 81 I C 2.243 178.463 176.117 0.170 0.000 1.100 81 I CA 1.011 62.411 61.300 0.166 0.000 1.374 81 I CB -0.296 37.821 38.000 0.196 0.000 1.057 81 I HN 0.246 nan 8.210 nan 0.000 0.413 82 A N 0.965 123.852 122.820 0.111 0.000 1.917 82 A HA -0.279 4.041 4.320 0.000 0.000 0.219 82 A C 1.952 179.584 177.584 0.079 0.000 1.182 82 A CA 2.386 54.473 52.037 0.083 0.000 0.633 82 A CB -0.645 18.383 19.000 0.045 0.000 0.819 82 A HN 0.389 nan 8.150 nan 0.000 0.448 83 D N -0.248 120.183 120.400 0.051 0.000 2.123 83 D HA 0.023 4.663 4.640 0.000 0.000 0.200 83 D C 2.173 178.467 176.300 -0.010 0.000 0.976 83 D CA 1.424 55.437 54.000 0.021 0.000 0.831 83 D CB -0.540 40.266 40.800 0.010 0.000 0.974 83 D HN 0.431 nan 8.370 nan 0.000 0.469 84 A N -0.286 122.502 122.820 -0.053 0.000 2.125 84 A HA -0.173 4.147 4.320 0.000 0.000 0.219 84 A C 1.198 178.580 177.584 -0.336 0.000 1.156 84 A CA 1.020 52.929 52.037 -0.213 0.000 0.671 84 A CB -0.596 18.217 19.000 -0.312 0.000 0.794 84 A HN 0.267 nan 8.150 nan 0.000 0.459 85 Y N -0.948 119.339 120.300 -0.021 0.000 2.481 85 Y HA 0.082 4.632 4.550 0.000 0.000 0.247 85 Y C 2.253 178.142 175.900 -0.018 0.000 1.151 85 Y CA 0.437 58.520 58.100 -0.028 0.000 1.238 85 Y CB -0.291 38.126 38.460 -0.073 0.000 1.179 85 Y HN 0.237 nan 8.280 nan 0.000 0.524 86 T N -0.223 114.383 114.554 0.086 0.000 2.653 86 T HA -0.225 4.125 4.350 0.000 0.000 0.268 86 T C 1.259 175.985 174.700 0.044 0.000 1.035 86 T CA 2.128 64.260 62.100 0.052 0.000 1.154 86 T CB -0.131 68.751 68.868 0.024 0.000 0.862 86 T HN 0.308 nan 8.240 nan 0.000 0.441 87 D N 0.619 121.039 120.400 0.034 0.000 2.123 87 D HA 0.055 4.695 4.640 0.000 0.000 0.200 87 D C 2.153 178.486 176.300 0.055 0.000 0.976 87 D CA 0.432 54.447 54.000 0.025 0.000 0.831 87 D CB -0.423 40.381 40.800 0.006 0.000 0.974 87 D HN 0.236 nan 8.370 nan 0.000 0.469 88 L N 0.530 121.820 121.223 0.111 0.000 2.083 88 L HA -0.156 4.184 4.340 0.000 0.000 0.209 88 L C 2.368 179.398 176.870 0.266 0.000 1.083 88 L CA 0.989 55.953 54.840 0.206 0.000 0.752 88 L CB -0.215 42.035 42.059 0.319 0.000 0.899 88 L HN 0.018 nan 8.230 nan 0.000 0.433 89 S N -1.201 114.606 115.700 0.179 0.000 2.402 89 S HA -0.165 4.305 4.470 0.000 0.000 0.229 89 S C 1.817 176.431 174.600 0.023 0.000 1.021 89 S CA 1.868 60.151 58.200 0.139 0.000 0.974 89 S CB -0.079 63.176 63.200 0.092 0.000 0.800 89 S HN 0.485 nan 8.310 nan 0.000 0.484 90 T N 2.357 116.905 114.554 -0.009 0.000 2.812 90 T HA 0.019 4.369 4.350 0.000 0.000 0.264 90 T C 1.672 176.310 174.700 -0.104 0.000 1.042 90 T CA 1.212 63.265 62.100 -0.079 0.000 1.140 90 T CB -0.413 68.430 68.868 -0.042 0.000 0.870 90 T HN 0.321 nan 8.240 nan 0.000 0.445 91 L N 0.741 121.928 121.223 -0.060 0.000 2.017 91 L HA -0.091 4.249 4.340 0.000 0.000 0.208 91 L C 2.224 178.989 176.870 -0.174 0.000 1.073 91 L CA 1.968 56.734 54.840 -0.123 0.000 0.745 91 L CB -0.645 41.336 42.059 -0.131 0.000 0.894 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 H N -1.956 117.092 119.070 -0.037 0.000 2.421 92 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 92 H C 2.424 177.686 175.328 -0.111 0.000 1.087 92 H CA 1.670 57.738 56.048 0.034 0.000 1.330 92 H CB 0.096 30.035 29.762 0.296 0.000 1.388 92 H HN 0.401 nan 8.280 nan 0.000 0.526 93 S N -0.402 115.127 115.700 -0.285 0.000 2.398 93 S HA -0.048 4.422 4.470 0.000 0.000 0.220 93 S C 1.793 176.131 174.600 -0.436 0.000 1.046 93 S CA 0.557 58.407 58.200 -0.583 0.000 0.953 93 S CB 0.152 62.544 63.200 -1.347 0.000 0.856 93 S HN 0.424 nan 8.310 nan 0.000 0.506 94 E N 0.074 120.057 120.200 -0.361 0.000 2.299 94 E HA 0.050 4.400 4.350 0.000 0.000 0.193 94 E C 1.636 177.964 176.600 -0.453 0.000 0.998 94 E CA 0.658 56.892 56.400 -0.277 0.000 0.851 94 E CB 0.207 29.837 29.700 -0.117 0.000 0.795 94 E HN 0.331 nan 8.360 nan 0.000 0.492 95 K N -0.460 119.661 120.400 -0.466 0.000 2.399 95 K HA 0.203 4.523 4.320 0.000 0.000 0.196 95 K C 1.552 177.930 176.600 -0.369 0.000 1.117 95 K CA 0.114 56.206 56.287 -0.326 0.000 0.965 95 K CB 0.701 33.118 32.500 -0.138 0.000 0.983 95 K HN -0.037 nan 8.250 nan 0.000 0.531 96 L N -0.200 120.775 121.223 -0.413 0.000 2.537 96 L HA 0.169 4.509 4.340 0.000 0.000 0.224 96 L C -0.305 176.553 176.870 -0.020 0.000 1.065 96 L CA -0.072 54.678 54.840 -0.150 0.000 0.860 96 L CB -0.036 41.950 42.059 -0.122 0.000 1.086 96 L HN 0.327 nan 8.230 nan 0.000 0.482 97 H N -0.531 118.569 119.070 0.050 0.000 2.756 97 H HA -0.100 4.456 4.556 0.000 0.000 0.315 97 H C -0.316 175.089 175.328 0.129 0.000 1.210 97 H CA 0.071 56.180 56.048 0.102 0.000 1.150 97 H CB -2.134 27.689 29.762 0.102 0.000 1.463 97 H HN 0.076 nan 8.280 nan 0.000 0.427 98 V N 1.127 121.074 119.914 0.055 0.000 2.509 98 V HA 0.059 4.179 4.120 0.000 0.000 0.284 98 V C 1.036 177.042 176.094 -0.146 0.000 1.047 98 V CA -0.513 61.587 62.300 -0.333 0.000 0.952 98 V CB 2.013 33.484 31.823 -0.586 0.000 0.988 98 V HN 0.290 nan 8.190 nan 0.000 0.469 99 D N 6.474 126.798 120.400 -0.128 0.000 2.401 99 D HA 0.121 4.761 4.640 0.000 0.000 0.254 99 D C -1.551 174.461 176.300 -0.481 0.000 1.192 99 D CA -1.732 52.170 54.000 -0.162 0.000 0.885 99 D CB 1.805 42.604 40.800 -0.002 0.000 1.147 99 D HN 0.212 nan 8.370 nan 0.000 0.478 100 P HA -0.112 nan 4.420 nan 0.000 0.220 100 P C 0.869 177.859 177.300 -0.516 0.000 1.148 100 P CA 0.777 63.418 63.100 -0.765 0.000 0.803 100 P CB 0.211 31.540 31.700 -0.619 0.000 0.782 101 D N -0.442 119.770 120.400 -0.313 0.000 2.228 101 D HA -0.186 4.454 4.640 0.000 0.000 0.203 101 D C 1.454 177.646 176.300 -0.179 0.000 0.988 101 D CA 1.219 55.110 54.000 -0.182 0.000 0.864 101 D CB -0.757 39.973 40.800 -0.117 0.000 0.928 101 D HN 0.153 nan 8.370 nan 0.000 0.469 102 N N -1.431 117.104 118.700 -0.275 0.000 2.381 102 N HA -0.094 4.646 4.740 0.000 0.000 0.182 102 N C 0.985 176.379 175.510 -0.194 0.000 1.025 102 N CA 0.463 53.385 53.050 -0.214 0.000 0.888 102 N CB -0.067 38.295 38.487 -0.209 0.000 0.965 102 N HN 0.169 nan 8.380 nan 0.000 0.438 103 F N 1.501 121.382 119.950 -0.114 0.000 2.186 103 F HA -0.036 4.491 4.527 0.000 0.000 0.299 103 F C 2.092 177.825 175.800 -0.112 0.000 1.090 103 F CA 0.782 58.702 58.000 -0.134 0.000 1.307 103 F CB -0.376 38.510 39.000 -0.191 0.000 1.019 103 F HN -0.065 nan 8.300 nan 0.000 0.489 104 K N 0.391 120.819 120.400 0.046 0.000 2.026 104 K HA -0.134 4.186 4.320 0.000 0.000 0.208 104 K C 2.142 178.725 176.600 -0.028 0.000 1.048 104 K CA 1.367 57.651 56.287 -0.005 0.000 0.929 104 K CB -0.766 31.712 32.500 -0.036 0.000 0.713 104 K HN 0.298 nan 8.250 nan 0.000 0.439 105 L N 0.753 121.902 121.223 -0.123 0.000 2.012 105 L HA -0.210 4.130 4.340 0.000 0.000 0.210 105 L C 2.533 179.436 176.870 0.054 0.000 1.073 105 L CA 0.684 55.378 54.840 -0.244 0.000 0.748 105 L CB -0.520 41.130 42.059 -0.682 0.000 0.891 105 L HN 0.141 nan 8.230 nan 0.000 0.431 106 L N -0.822 120.439 121.223 0.063 0.000 2.141 106 L HA -0.112 4.228 4.340 0.000 0.000 0.209 106 L C 2.550 179.481 176.870 0.101 0.000 1.094 106 L CA 1.564 56.471 54.840 0.112 0.000 0.763 106 L CB -0.464 41.669 42.059 0.124 0.000 0.908 106 L HN 0.061 nan 8.230 nan 0.000 0.437 107 S N -0.131 115.616 115.700 0.078 0.000 2.359 107 S HA -0.201 4.269 4.470 0.000 0.000 0.224 107 S C 1.599 176.260 174.600 0.101 0.000 1.035 107 S CA 1.534 59.770 58.200 0.061 0.000 1.018 107 S CB -0.458 62.749 63.200 0.012 0.000 0.876 107 S HN 0.544 nan 8.310 nan 0.000 0.448 108 D N 0.565 121.032 120.400 0.112 0.000 2.144 108 D HA -0.056 4.584 4.640 0.000 0.000 0.199 108 D C 2.017 178.398 176.300 0.136 0.000 0.984 108 D CA 0.712 54.796 54.000 0.141 0.000 0.834 108 D CB -0.441 40.458 40.800 0.165 0.000 0.955 108 D HN 0.353 nan 8.370 nan 0.000 0.465 109 C N 0.192 119.575 119.300 0.138 0.000 2.440 109 C HA -0.018 4.442 4.460 0.000 0.000 0.278 109 C C 2.815 177.835 174.990 0.050 0.000 1.295 109 C CA -0.095 58.972 59.018 0.082 0.000 1.738 109 C CB -0.878 26.913 27.740 0.085 0.000 1.987 109 C HN 0.340 nan 8.230 nan 0.000 0.492 110 I N 0.445 121.065 120.570 0.083 0.000 2.226 110 I HA -0.212 3.958 4.170 0.000 0.000 0.245 110 I C 2.596 178.768 176.117 0.091 0.000 1.100 110 I CA 1.645 62.995 61.300 0.084 0.000 1.374 110 I CB -0.682 37.405 38.000 0.145 0.000 1.057 110 I HN 0.296 nan 8.210 nan 0.000 0.413 111 T N 0.900 115.574 114.554 0.200 0.000 2.759 111 T HA -0.135 4.215 4.350 0.000 0.000 0.269 111 T C 1.835 176.484 174.700 -0.084 0.000 1.042 111 T CA 1.454 63.674 62.100 0.199 0.000 1.140 111 T CB -0.210 68.849 68.868 0.320 0.000 0.864 111 T HN 0.238 nan 8.240 nan 0.000 0.455 112 I N 0.348 120.899 120.570 -0.032 0.000 2.500 112 I HA -0.066 4.104 4.170 0.000 0.000 0.252 112 I C 2.271 178.295 176.117 -0.155 0.000 1.142 112 I CA 0.491 61.741 61.300 -0.083 0.000 1.451 112 I CB -0.093 37.894 38.000 -0.020 0.000 1.093 112 I HN 0.078 nan 8.210 nan 0.000 0.430 113 V N 0.519 120.348 119.914 -0.142 0.000 2.358 113 V HA -0.244 3.876 4.120 0.000 0.000 0.246 113 V C 2.366 178.298 176.094 -0.270 0.000 1.047 113 V CA 1.322 63.521 62.300 -0.168 0.000 1.035 113 V CB -0.480 31.267 31.823 -0.128 0.000 0.658 113 V HN 0.343 nan 8.190 nan 0.000 0.452 114 L N 1.184 122.178 121.223 -0.381 0.000 2.042 114 L HA -0.152 4.188 4.340 0.000 0.000 0.210 114 L C 2.467 178.923 176.870 -0.690 0.000 1.076 114 L CA 2.445 56.941 54.840 -0.573 0.000 0.749 114 L CB -1.179 40.387 42.059 -0.821 0.000 0.893 114 L HN 0.247 nan 8.230 nan 0.000 0.432 115 A N -0.552 121.763 122.820 -0.841 0.000 1.883 115 A HA -0.148 4.172 4.320 0.000 0.000 0.217 115 A C 2.480 179.893 177.584 -0.284 0.000 1.186 115 A CA 2.212 53.839 52.037 -0.683 0.000 0.624 115 A CB -1.263 17.470 19.000 -0.445 0.000 0.822 115 A HN 0.594 nan 8.150 nan 0.000 0.444 116 A N 0.102 122.793 122.820 -0.215 0.000 1.865 116 A HA -0.217 4.103 4.320 0.000 0.000 0.217 116 A C 2.085 179.601 177.584 -0.113 0.000 1.191 116 A CA 2.659 54.621 52.037 -0.125 0.000 0.623 116 A CB -0.534 18.402 19.000 -0.107 0.000 0.826 116 A HN 0.530 nan 8.150 nan 0.000 0.444 117 K N -0.329 119.981 120.400 -0.149 0.000 2.009 117 K HA -0.068 4.252 4.320 0.000 0.000 0.210 117 K C 1.867 178.402 176.600 -0.109 0.000 1.049 117 K CA 2.334 58.544 56.287 -0.130 0.000 0.929 117 K CB -0.437 31.964 32.500 -0.165 0.000 0.714 117 K HN 0.446 nan 8.250 nan 0.000 0.440 118 M N -0.086 119.433 119.600 -0.136 0.000 2.506 118 M HA 0.085 4.565 4.480 0.000 0.000 0.260 118 M C 1.289 177.589 176.300 0.000 0.000 1.104 118 M CA 0.680 55.936 55.300 -0.073 0.000 1.112 118 M CB -0.365 32.199 32.600 -0.061 0.000 1.401 118 M HN 0.488 nan 8.290 nan 0.000 0.473 119 G N 0.566 109.364 108.800 -0.003 0.000 2.684 119 G HA2 -0.447 3.513 3.960 0.000 0.000 0.342 119 G HA3 -0.447 3.513 3.960 0.000 0.000 0.342 119 G C 0.514 175.492 174.900 0.130 0.000 1.316 119 G CA 1.275 46.409 45.100 0.057 0.000 0.994 119 G HN 0.530 nan 8.290 nan 0.000 0.541 120 H N 0.973 120.057 119.070 0.023 0.000 2.437 120 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 120 H C 2.868 178.215 175.328 0.032 0.000 1.121 120 H CA 3.201 59.263 56.048 0.024 0.000 1.255 120 H CB -0.641 29.124 29.762 0.004 0.000 1.366 120 H HN 0.773 nan 8.280 nan 0.000 0.512 121 A N -0.544 122.314 122.820 0.063 0.000 2.067 121 A HA -0.085 4.235 4.320 0.000 0.000 0.219 121 A C 1.091 178.700 177.584 0.042 0.000 1.158 121 A CA 0.387 52.430 52.037 0.011 0.000 0.661 121 A CB -0.674 18.334 19.000 0.014 0.000 0.801 121 A HN 0.374 nan 8.150 nan 0.000 0.452 122 F N 3.093 122.988 119.950 -0.091 0.000 2.659 122 F HA 0.213 4.740 4.527 -0.000 0.000 0.360 122 F C 1.258 177.013 175.800 -0.074 0.000 1.218 122 F CA -0.348 57.601 58.000 -0.085 0.000 1.317 122 F CB -0.806 38.146 39.000 -0.080 0.000 1.697 122 F HN 0.180 nan 8.300 nan 0.000 0.637 123 T N -0.532 113.889 114.554 -0.223 0.000 2.734 123 T HA 0.276 4.626 4.350 0.000 0.000 0.314 123 T C 1.573 176.092 174.700 -0.301 0.000 1.057 123 T CA -0.190 61.776 62.100 -0.223 0.000 1.047 123 T CB 1.023 69.786 68.868 -0.176 0.000 0.991 123 T HN 0.421 nan 8.240 nan 0.000 0.540 124 A N 0.479 123.186 122.820 -0.188 0.000 1.933 124 A HA -0.097 4.223 4.320 0.000 0.000 0.218 124 A C 2.345 179.830 177.584 -0.166 0.000 1.175 124 A CA 1.638 53.578 52.037 -0.161 0.000 0.628 124 A CB -0.998 17.952 19.000 -0.083 0.000 0.814 124 A HN 1.027 nan 8.150 nan 0.000 0.444 125 E N -0.764 119.353 120.200 -0.138 0.000 2.204 125 E HA -0.141 4.209 4.350 0.000 0.000 0.194 125 E C 1.579 178.113 176.600 -0.109 0.000 0.989 125 E CA 1.587 57.933 56.400 -0.090 0.000 0.824 125 E CB -0.611 29.053 29.700 -0.061 0.000 0.756 125 E HN 0.415 nan 8.360 nan 0.000 0.477 126 T N 0.939 115.361 114.554 -0.219 0.000 2.857 126 T HA -0.156 4.194 4.350 0.000 0.000 0.266 126 T C 1.809 176.273 174.700 -0.393 0.000 1.048 126 T CA 1.345 63.282 62.100 -0.271 0.000 1.139 126 T CB -0.085 68.554 68.868 -0.382 0.000 0.874 126 T HN 0.274 nan 8.240 nan 0.000 0.455 127 Q N 0.443 119.842 119.800 -0.669 0.000 2.079 127 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 127 Q C 2.548 178.529 176.000 -0.031 0.000 0.974 127 Q CA 1.562 57.074 55.803 -0.485 0.000 0.840 127 Q CB -0.452 28.051 28.738 -0.391 0.000 0.898 127 Q HN 0.547 nan 8.270 nan 0.000 0.430 128 G N 0.379 109.153 108.800 -0.043 0.000 2.418 128 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 128 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 128 G C 1.444 176.411 174.900 0.112 0.000 1.158 128 G CA 0.914 46.037 45.100 0.038 0.000 0.771 128 G HN 0.490 nan 8.290 nan 0.000 0.545 129 A N 0.402 123.298 122.820 0.126 0.000 1.858 129 A HA 0.078 4.398 4.320 0.000 0.000 0.216 129 A C 2.195 179.978 177.584 0.331 0.000 1.190 129 A CA 1.600 53.778 52.037 0.233 0.000 0.617 129 A CB -0.623 18.491 19.000 0.189 0.000 0.827 129 A HN 0.351 nan 8.150 nan 0.000 0.443 130 F N 0.757 120.806 119.950 0.166 0.000 2.102 130 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 130 F C 2.550 178.537 175.800 0.311 0.000 1.105 130 F CA 2.156 60.308 58.000 0.253 0.000 1.239 130 F CB -0.447 38.726 39.000 0.289 0.000 0.991 130 F HN 0.321 nan 8.300 nan 0.000 0.474 131 Q N -0.079 119.845 119.800 0.206 0.000 2.119 131 Q HA -0.229 4.111 4.340 0.000 0.000 0.201 131 Q C 2.319 178.359 176.000 0.067 0.000 0.972 131 Q CA 1.554 57.410 55.803 0.087 0.000 0.847 131 Q CB -0.290 28.526 28.738 0.130 0.000 0.903 131 Q HN 0.416 nan 8.270 nan 0.000 0.433 132 K N 0.449 120.937 120.400 0.146 0.000 2.026 132 K HA -0.195 4.125 4.320 0.000 0.000 0.208 132 K C 1.941 178.701 176.600 0.266 0.000 1.048 132 K CA 1.256 57.633 56.287 0.150 0.000 0.929 132 K CB -0.202 32.401 32.500 0.173 0.000 0.713 132 K HN 0.119 nan 8.250 nan 0.000 0.439 133 F N 1.713 121.834 119.950 0.285 0.000 2.095 133 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 133 F C 1.771 177.597 175.800 0.043 0.000 1.104 133 F CA 1.456 59.630 58.000 0.289 0.000 1.232 133 F CB -0.294 38.767 39.000 0.102 0.000 0.987 133 F HN -0.023 nan 8.300 nan 0.000 0.475 134 L N -0.040 121.082 121.223 -0.169 0.000 2.093 134 L HA -0.173 4.167 4.340 0.000 0.000 0.208 134 L C 2.795 179.500 176.870 -0.274 0.000 1.085 134 L CA 1.039 55.677 54.840 -0.338 0.000 0.755 134 L CB -1.082 40.809 42.059 -0.280 0.000 0.904 134 L HN 0.323 nan 8.230 nan 0.000 0.435 135 A N -0.016 122.711 122.820 -0.156 0.000 1.933 135 A HA -0.171 4.149 4.320 0.000 0.000 0.218 135 A C 2.524 180.012 177.584 -0.160 0.000 1.175 135 A CA 1.640 53.601 52.037 -0.126 0.000 0.628 135 A CB -0.563 18.394 19.000 -0.071 0.000 0.814 135 A HN 0.413 nan 8.150 nan 0.000 0.444 136 A N -0.514 122.209 122.820 -0.162 0.000 1.877 136 A HA -0.018 4.302 4.320 0.000 0.000 0.216 136 A C 2.209 179.643 177.584 -0.249 0.000 1.186 136 A CA 1.832 53.782 52.037 -0.144 0.000 0.620 136 A CB -0.936 18.058 19.000 -0.009 0.000 0.822 136 A HN 0.411 nan 8.150 nan 0.000 0.443 137 V N -0.511 119.135 119.914 -0.446 0.000 2.427 137 V HA -0.193 3.927 4.120 0.000 0.000 0.248 137 V C 2.516 178.257 176.094 -0.587 0.000 1.051 137 V CA 1.835 63.752 62.300 -0.640 0.000 1.048 137 V CB -0.596 30.740 31.823 -0.811 0.000 0.666 137 V HN 0.361 nan 8.190 nan 0.000 0.456 138 V N -0.745 118.925 119.914 -0.407 0.000 2.453 138 V HA -0.204 3.916 4.120 0.000 0.000 0.247 138 V C 2.625 178.576 176.094 -0.239 0.000 1.048 138 V CA 2.158 64.263 62.300 -0.325 0.000 1.049 138 V CB -0.320 31.408 31.823 -0.159 0.000 0.672 138 V HN 0.585 nan 8.190 nan 0.000 0.457 139 S N -0.219 115.370 115.700 -0.185 0.000 2.368 139 S HA -0.194 4.276 4.470 0.000 0.000 0.225 139 S C 2.170 176.699 174.600 -0.119 0.000 1.030 139 S CA 1.606 59.734 58.200 -0.120 0.000 0.999 139 S CB -0.304 62.840 63.200 -0.094 0.000 0.844 139 S HN 0.622 nan 8.310 nan 0.000 0.459 140 A N 1.207 123.927 122.820 -0.167 0.000 1.902 140 A HA 0.005 4.325 4.320 0.000 0.000 0.217 140 A C 2.135 179.637 177.584 -0.137 0.000 1.181 140 A CA 1.452 53.417 52.037 -0.120 0.000 0.623 140 A CB -0.751 18.185 19.000 -0.106 0.000 0.818 140 A HN 0.570 nan 8.150 nan 0.000 0.443 141 L N -0.965 120.056 121.223 -0.337 0.000 2.217 141 L HA -0.039 4.301 4.340 0.000 0.000 0.211 141 L C 2.355 179.233 176.870 0.012 0.000 1.107 141 L CA 0.843 55.466 54.840 -0.361 0.000 0.783 141 L CB -0.350 41.027 42.059 -1.136 0.000 0.919 141 L HN 0.486 nan 8.230 nan 0.000 0.442 142 G N -1.121 107.696 108.800 0.028 0.000 3.233 142 G HA2 -0.048 3.912 3.960 0.000 0.000 0.227 142 G HA3 -0.048 3.912 3.960 0.000 0.000 0.227 142 G C 1.434 176.429 174.900 0.158 0.000 1.175 142 G CA -0.251 44.912 45.100 0.106 0.000 0.781 142 G HN 0.142 nan 8.290 nan 0.000 0.542 143 K N -0.184 120.285 120.400 0.116 0.000 2.116 143 K HA 0.019 4.339 4.320 0.000 0.000 0.203 143 K C 1.540 178.139 176.600 -0.003 0.000 1.052 143 K CA 0.600 56.912 56.287 0.042 0.000 0.952 143 K CB 0.194 32.702 32.500 0.013 0.000 0.729 143 K HN 0.113 nan 8.250 nan 0.000 0.446 144 Q N 0.042 119.854 119.800 0.020 0.000 2.247 144 Q HA 0.050 4.390 4.340 0.000 0.000 0.205 144 Q C -0.862 174.956 176.000 -0.304 0.000 0.896 144 Q CA 0.171 55.874 55.803 -0.165 0.000 0.950 144 Q CB 0.122 28.797 28.738 -0.104 0.000 1.054 144 Q HN 0.210 nan 8.270 nan 0.000 0.482 145 Y N 1.475 121.635 120.300 -0.233 0.000 2.316 145 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 145 Y C 0.942 176.746 175.900 -0.161 0.000 1.083 145 Y CA -0.153 57.872 58.100 -0.124 0.000 1.206 145 Y CB 0.578 39.029 38.460 -0.015 0.000 1.195 145 Y HN 0.158 nan 8.280 nan 0.000 0.497 146 H N 0.000 119.156 119.070 0.143 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.111 56.048 0.105 0.000 1.023 146 H CB 0.000 29.805 29.762 0.072 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496