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 3gvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQGDAKVIEY LNAALRSELT AVSQYWLHYR LQEDWGFGSI AHKSRKESIE DATA SEQUENCE EMHHADKLIQ RIIFLGGHPN LQRLNPLRIG QTLRETLDAD LAAEHDARTL DATA SEQUENCE YIEARDHCEK VRDYPSKMLF EELIADEEGH IDYLETQIDL MGSIGEQNYG DATA SEQUENCE MLNAKPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.263 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 Q N 1.483 121.194 119.800 -0.149 0.000 2.300 2 Q HA 0.629 4.973 4.340 0.007 0.000 0.280 2 Q C -0.225 175.694 176.000 -0.135 0.000 1.033 2 Q CA 1.118 56.850 55.803 -0.118 0.000 0.903 2 Q CB 0.682 29.380 28.738 -0.067 0.000 1.195 2 Q HN 0.849 nan 8.270 nan 0.000 0.386 3 G N 2.531 111.259 108.800 -0.119 0.000 2.600 3 G HA2 0.338 4.302 3.960 0.007 0.000 0.303 3 G HA3 0.338 4.302 3.960 0.007 0.000 0.303 3 G C -1.340 173.538 174.900 -0.037 0.000 1.253 3 G CA -0.894 44.145 45.100 -0.102 0.000 0.974 3 G HN 0.773 nan 8.290 nan 0.000 0.483 4 D N 0.007 120.405 120.400 -0.005 0.000 2.520 4 D HA 0.277 4.921 4.640 0.007 0.000 0.243 4 D C 1.592 177.926 176.300 0.057 0.000 1.160 4 D CA 0.693 54.718 54.000 0.041 0.000 0.877 4 D CB 1.037 41.890 40.800 0.088 0.000 1.150 4 D HN 0.459 nan 8.370 nan 0.000 0.494 5 A N 4.342 127.189 122.820 0.046 0.000 2.084 5 A HA -0.220 4.104 4.320 0.007 0.000 0.221 5 A C 1.973 179.586 177.584 0.047 0.000 1.161 5 A CA 1.580 53.638 52.037 0.036 0.000 0.653 5 A CB -0.305 18.709 19.000 0.024 0.000 0.802 5 A HN 0.669 nan 8.150 nan 0.000 0.457 6 K N -1.269 119.188 120.400 0.095 0.000 2.244 6 K HA 0.155 4.479 4.320 0.007 0.000 0.200 6 K C 1.718 178.376 176.600 0.097 0.000 1.052 6 K CA 0.662 56.988 56.287 0.064 0.000 0.980 6 K CB 0.007 32.577 32.500 0.116 0.000 0.838 6 K HN 0.128 nan 8.250 nan 0.000 0.481 7 V N 1.902 121.928 119.914 0.188 0.000 2.324 7 V HA -0.319 3.805 4.120 0.007 0.000 0.250 7 V C 2.122 178.333 176.094 0.195 0.000 1.060 7 V CA 1.886 64.326 62.300 0.232 0.000 1.042 7 V CB -0.322 31.631 31.823 0.216 0.000 0.650 7 V HN 0.321 nan 8.190 nan 0.000 0.450 8 I N 0.360 120.999 120.570 0.115 0.000 2.127 8 I HA -0.333 3.841 4.170 0.007 0.000 0.241 8 I C 2.661 178.822 176.117 0.073 0.000 1.075 8 I CA 2.281 63.631 61.300 0.083 0.000 1.334 8 I CB -0.624 37.404 38.000 0.047 0.000 1.040 8 I HN 0.559 nan 8.210 nan 0.000 0.405 9 E N 0.866 121.079 120.200 0.022 0.000 2.070 9 E HA -0.311 4.043 4.350 0.007 0.000 0.197 9 E C 2.215 178.783 176.600 -0.053 0.000 1.004 9 E CA 1.891 58.260 56.400 -0.052 0.000 0.805 9 E CB -0.828 28.786 29.700 -0.144 0.000 0.744 9 E HN 0.520 nan 8.360 nan 0.000 0.451 10 Y N 0.864 121.160 120.300 -0.006 0.000 2.128 10 Y HA -0.160 4.394 4.550 0.006 0.000 0.284 10 Y C 2.408 178.397 175.900 0.149 0.000 1.154 10 Y CA 1.531 59.643 58.100 0.020 0.000 1.149 10 Y CB -0.102 38.322 38.460 -0.059 0.000 0.976 10 Y HN 0.030 nan 8.280 nan 0.000 0.505 11 L N -0.226 121.206 121.223 0.348 0.000 2.079 11 L HA -0.294 4.050 4.340 0.007 0.000 0.210 11 L C 2.191 179.160 176.870 0.165 0.000 1.081 11 L CA 1.107 56.109 54.840 0.269 0.000 0.752 11 L CB -0.548 41.606 42.059 0.159 0.000 0.896 11 L HN 0.353 nan 8.230 nan 0.000 0.433 12 N N 0.045 118.813 118.700 0.113 0.000 2.084 12 N HA -0.152 4.592 4.740 0.007 0.000 0.190 12 N C 1.883 177.444 175.510 0.084 0.000 1.030 12 N CA 1.555 54.649 53.050 0.074 0.000 0.849 12 N CB -0.107 38.406 38.487 0.043 0.000 1.012 12 N HN 0.312 nan 8.380 nan 0.000 0.423 13 A N 1.383 124.252 122.820 0.082 0.000 1.873 13 A HA -0.116 4.208 4.320 0.007 0.000 0.218 13 A C 2.423 180.111 177.584 0.172 0.000 1.193 13 A CA 2.395 54.484 52.037 0.086 0.000 0.629 13 A CB -1.155 17.868 19.000 0.038 0.000 0.826 13 A HN 0.353 nan 8.150 nan 0.000 0.447 14 A N -0.498 122.489 122.820 0.279 0.000 1.896 14 A HA -0.217 4.107 4.320 0.007 0.000 0.220 14 A C 2.187 179.927 177.584 0.259 0.000 1.206 14 A CA 2.217 54.492 52.037 0.397 0.000 0.647 14 A CB -0.837 18.418 19.000 0.425 0.000 0.828 14 A HN 0.974 nan 8.150 nan 0.000 0.455 15 L N -0.378 120.941 121.223 0.159 0.000 2.083 15 L HA -0.082 4.262 4.340 0.007 0.000 0.209 15 L C 2.371 179.293 176.870 0.087 0.000 1.083 15 L CA 2.444 57.344 54.840 0.099 0.000 0.752 15 L CB -0.646 41.447 42.059 0.057 0.000 0.899 15 L HN 0.466 nan 8.230 nan 0.000 0.433 16 R N -1.460 119.090 120.500 0.084 0.000 2.241 16 R HA -0.112 4.232 4.340 0.007 0.000 0.224 16 R C 2.256 178.598 176.300 0.070 0.000 1.101 16 R CA 1.159 57.295 56.100 0.060 0.000 0.995 16 R CB -0.086 30.242 30.300 0.048 0.000 0.870 16 R HN 0.477 nan 8.270 nan 0.000 0.463 17 S N -0.151 115.622 115.700 0.121 0.000 2.371 17 S HA -0.014 4.460 4.470 0.007 0.000 0.219 17 S C 1.406 176.083 174.600 0.128 0.000 1.040 17 S CA 0.415 58.693 58.200 0.130 0.000 0.958 17 S CB 0.058 63.380 63.200 0.205 0.000 0.860 17 S HN 0.302 nan 8.310 nan 0.000 0.487 18 E N 1.527 121.838 120.200 0.185 0.000 2.058 18 E HA -0.132 4.222 4.350 0.007 0.000 0.194 18 E C 2.112 178.738 176.600 0.044 0.000 0.997 18 E CA 0.945 57.435 56.400 0.151 0.000 0.801 18 E CB -0.668 29.149 29.700 0.195 0.000 0.746 18 E HN 0.465 nan 8.360 nan 0.000 0.450 19 L N 0.831 122.074 121.223 0.034 0.000 2.187 19 L HA -0.176 4.168 4.340 0.007 0.000 0.213 19 L C 2.471 179.321 176.870 -0.033 0.000 1.100 19 L CA 1.220 56.055 54.840 -0.008 0.000 0.765 19 L CB -0.391 41.665 42.059 -0.005 0.000 0.904 19 L HN 0.145 nan 8.230 nan 0.000 0.437 20 T N -0.580 113.960 114.554 -0.023 0.000 2.770 20 T HA -0.092 4.262 4.350 0.007 0.000 0.263 20 T C 1.939 176.568 174.700 -0.118 0.000 1.039 20 T CA 1.158 63.231 62.100 -0.045 0.000 1.142 20 T CB -0.161 68.698 68.868 -0.016 0.000 0.868 20 T HN 0.436 nan 8.240 nan 0.000 0.435 21 A N 0.815 123.544 122.820 -0.152 0.000 2.070 21 A HA -0.010 4.314 4.320 0.007 0.000 0.220 21 A C 2.448 179.691 177.584 -0.569 0.000 1.159 21 A CA 1.018 52.804 52.037 -0.419 0.000 0.656 21 A CB -0.776 18.053 19.000 -0.285 0.000 0.800 21 A HN 0.369 nan 8.150 nan 0.000 0.453 22 V N -0.914 118.858 119.914 -0.236 0.000 2.302 22 V HA -0.140 3.984 4.120 0.007 0.000 0.243 22 V C 2.666 178.739 176.094 -0.034 0.000 1.036 22 V CA 2.150 64.378 62.300 -0.120 0.000 1.020 22 V CB -0.709 31.073 31.823 -0.069 0.000 0.657 22 V HN 0.516 nan 8.190 nan 0.000 0.453 23 S N -0.769 114.903 115.700 -0.048 0.000 2.442 23 S HA -0.241 4.233 4.470 0.007 0.000 0.236 23 S C 1.905 176.511 174.600 0.010 0.000 1.007 23 S CA 1.565 59.772 58.200 0.010 0.000 0.965 23 S CB -0.216 62.969 63.200 -0.024 0.000 0.773 23 S HN 0.656 nan 8.310 nan 0.000 0.504 24 Q N -0.467 119.275 119.800 -0.095 0.000 2.123 24 Q HA -0.075 4.269 4.340 0.007 0.000 0.196 24 Q C 1.313 177.284 176.000 -0.049 0.000 0.958 24 Q CA 1.060 56.774 55.803 -0.148 0.000 0.841 24 Q CB -0.107 28.540 28.738 -0.151 0.000 0.915 24 Q HN 0.590 nan 8.270 nan 0.000 0.455 25 Y N -1.118 119.238 120.300 0.092 0.000 2.395 25 Y HA -0.160 4.395 4.550 0.008 0.000 0.293 25 Y C 1.924 177.942 175.900 0.198 0.000 1.123 25 Y CA -0.016 58.191 58.100 0.178 0.000 1.227 25 Y CB -1.002 37.587 38.460 0.214 0.000 1.012 25 Y HN 0.348 nan 8.280 nan 0.000 0.552 26 W N 0.652 122.063 121.300 0.185 0.000 2.381 26 W HA -0.189 4.476 4.660 0.009 0.000 0.301 26 W C 1.888 178.485 176.519 0.131 0.000 1.205 26 W CA 1.363 58.827 57.345 0.197 0.000 1.285 26 W CB -0.368 29.157 29.460 0.110 0.000 1.133 26 W HN 0.200 nan 8.180 nan 0.000 0.521 27 L N 0.465 121.812 121.223 0.207 0.000 2.141 27 L HA -0.148 4.196 4.340 0.007 0.000 0.209 27 L C 2.269 179.116 176.870 -0.039 0.000 1.094 27 L CA 2.170 57.031 54.840 0.035 0.000 0.763 27 L CB -1.183 40.866 42.059 -0.016 0.000 0.908 27 L HN -0.022 nan 8.230 nan 0.000 0.437 28 H N -2.635 116.452 119.070 0.028 0.000 2.395 28 H HA -0.167 4.394 4.556 0.009 0.000 0.299 28 H C 1.881 177.145 175.328 -0.107 0.000 1.070 28 H CA 1.238 57.266 56.048 -0.033 0.000 1.356 28 H CB -0.054 29.760 29.762 0.086 0.000 1.401 28 H HN 0.510 nan 8.280 nan 0.000 0.524 29 Y N 1.852 122.102 120.300 -0.083 0.000 2.128 29 Y HA -0.223 4.330 4.550 0.006 0.000 0.284 29 Y C 1.970 177.700 175.900 -0.283 0.000 1.154 29 Y CA 1.251 59.207 58.100 -0.240 0.000 1.149 29 Y CB -0.240 37.931 38.460 -0.481 0.000 0.976 29 Y HN -0.078 nan 8.280 nan 0.000 0.505 30 R N 0.421 120.419 120.500 -0.837 0.000 2.189 30 R HA 0.032 4.376 4.340 0.007 0.000 0.218 30 R C 2.328 178.311 176.300 -0.528 0.000 1.074 30 R CA 0.921 56.519 56.100 -0.836 0.000 0.991 30 R CB -0.672 29.236 30.300 -0.653 0.000 0.883 30 R HN 0.472 nan 8.270 nan 0.000 0.457 31 L N 0.127 121.044 121.223 -0.509 0.000 2.127 31 L HA -0.094 4.250 4.340 0.007 0.000 0.203 31 L C 2.288 178.428 176.870 -1.217 0.000 1.080 31 L CA 1.040 55.373 54.840 -0.845 0.000 0.768 31 L CB -0.226 41.325 42.059 -0.848 0.000 0.924 31 L HN 0.113 nan 8.230 nan 0.000 0.444 32 Q N -0.013 119.372 119.800 -0.692 0.000 2.119 32 Q HA -0.249 4.095 4.340 0.007 0.000 0.201 32 Q C 2.012 178.002 176.000 -0.016 0.000 0.972 32 Q CA 1.881 57.565 55.803 -0.199 0.000 0.847 32 Q CB -0.012 28.759 28.738 0.055 0.000 0.903 32 Q HN 0.595 nan 8.270 nan 0.000 0.433 33 E N 0.659 120.791 120.200 -0.113 0.000 2.107 33 E HA -0.215 4.139 4.350 0.007 0.000 0.191 33 E C 1.220 177.770 176.600 -0.084 0.000 0.982 33 E CA 1.501 57.878 56.400 -0.039 0.000 0.809 33 E CB -0.175 29.513 29.700 -0.020 0.000 0.756 33 E HN 0.260 nan 8.360 nan 0.000 0.459 34 D N -0.447 119.850 120.400 -0.172 0.000 2.264 34 D HA -0.147 4.497 4.640 0.007 0.000 0.208 34 D C 0.801 177.133 176.300 0.054 0.000 0.966 34 D CA 0.882 54.823 54.000 -0.098 0.000 0.864 34 D CB -0.009 40.709 40.800 -0.137 0.000 0.933 34 D HN 0.326 nan 8.370 nan 0.000 0.499 35 W N -0.046 121.203 121.300 -0.085 0.000 3.180 35 W HA 0.389 5.056 4.660 0.010 0.000 0.254 35 W C 1.677 177.880 176.519 -0.528 0.000 1.318 35 W CA 0.838 58.076 57.345 -0.179 0.000 1.608 35 W CB -0.306 29.160 29.460 0.010 0.000 1.124 35 W HN 0.172 nan 8.180 nan 0.000 0.694 36 G N -0.800 107.858 108.800 -0.235 0.000 2.163 36 G HA2 -0.262 3.702 3.960 0.007 0.000 0.213 36 G HA3 -0.262 3.702 3.960 0.007 0.000 0.213 36 G C -0.101 174.529 174.900 -0.449 0.000 0.991 36 G CA -0.410 44.453 45.100 -0.396 0.000 0.653 36 G HN 0.081 nan 8.290 nan 0.000 0.518 37 F N 1.907 121.938 119.950 0.136 0.000 2.701 37 F HA 0.540 5.067 4.527 0.001 0.000 0.315 37 F C 1.736 177.585 175.800 0.081 0.000 1.277 37 F CA -0.722 57.344 58.000 0.110 0.000 1.180 37 F CB 0.621 39.719 39.000 0.163 0.000 1.273 37 F HN 0.082 nan 8.300 nan 0.000 0.532 38 G N -0.068 108.830 108.800 0.163 0.000 2.535 38 G HA2 -0.218 3.746 3.960 0.007 0.000 0.218 38 G HA3 -0.218 3.746 3.960 0.007 0.000 0.218 38 G C 1.719 176.707 174.900 0.146 0.000 1.122 38 G CA 1.199 46.379 45.100 0.133 0.000 0.769 38 G HN 0.520 nan 8.290 nan 0.000 0.549 39 S N -0.384 115.405 115.700 0.149 0.000 2.458 39 S HA 0.147 4.621 4.470 0.007 0.000 0.223 39 S C 2.164 176.844 174.600 0.134 0.000 1.019 39 S CA 0.380 58.658 58.200 0.130 0.000 0.937 39 S CB -0.073 63.179 63.200 0.088 0.000 0.788 39 S HN 0.293 nan 8.310 nan 0.000 0.511 40 I N 0.993 121.648 120.570 0.143 0.000 3.226 40 I HA 0.229 4.403 4.170 0.007 0.000 0.277 40 I C 2.249 178.438 176.117 0.120 0.000 1.243 40 I CA 0.699 62.076 61.300 0.129 0.000 1.459 40 I CB -0.220 37.861 38.000 0.135 0.000 1.093 40 I HN 0.422 nan 8.210 nan 0.000 0.453 41 A N -0.463 122.451 122.820 0.157 0.000 2.119 41 A HA -0.219 4.105 4.320 0.007 0.000 0.216 41 A C 1.963 179.607 177.584 0.100 0.000 1.152 41 A CA 1.228 53.374 52.037 0.181 0.000 0.708 41 A CB -0.731 18.409 19.000 0.233 0.000 0.805 41 A HN 0.652 nan 8.150 nan 0.000 0.460 42 H N -0.171 118.876 119.070 -0.037 0.000 2.436 42 H HA 0.053 4.612 4.556 0.006 0.000 0.294 42 H C 1.867 177.100 175.328 -0.159 0.000 1.048 42 H CA 1.917 57.877 56.048 -0.146 0.000 1.353 42 H CB 0.022 29.732 29.762 -0.086 0.000 1.414 42 H HN 0.305 nan 8.280 nan 0.000 0.536 43 K N 0.125 120.367 120.400 -0.263 0.000 2.031 43 K HA 0.010 4.334 4.320 0.007 0.000 0.205 43 K C 2.275 178.737 176.600 -0.229 0.000 1.049 43 K CA 1.508 57.604 56.287 -0.318 0.000 0.939 43 K CB -0.303 32.086 32.500 -0.184 0.000 0.717 43 K HN 0.213 nan 8.250 nan 0.000 0.438 44 S N 0.455 116.097 115.700 -0.097 0.000 2.419 44 S HA -0.163 4.312 4.470 0.007 0.000 0.235 44 S C 1.887 176.459 174.600 -0.046 0.000 1.019 44 S CA 1.380 59.572 58.200 -0.015 0.000 0.982 44 S CB -0.275 62.986 63.200 0.102 0.000 0.789 44 S HN 0.329 nan 8.310 nan 0.000 0.490 45 R N 1.250 121.595 120.500 -0.258 0.000 2.062 45 R HA 0.057 4.401 4.340 0.007 0.000 0.226 45 R C 2.077 178.278 176.300 -0.166 0.000 1.125 45 R CA 1.087 56.931 56.100 -0.427 0.000 0.966 45 R CB -0.055 29.718 30.300 -0.878 0.000 0.861 45 R HN 0.255 nan 8.270 nan 0.000 0.433 46 K N 0.071 120.328 120.400 -0.239 0.000 2.148 46 K HA -0.090 4.235 4.320 0.007 0.000 0.204 46 K C 1.823 178.357 176.600 -0.110 0.000 1.050 46 K CA 0.944 57.129 56.287 -0.170 0.000 0.942 46 K CB 0.106 32.443 32.500 -0.272 0.000 0.724 46 K HN 0.141 nan 8.250 nan 0.000 0.446 47 E N 0.484 120.606 120.200 -0.130 0.000 2.204 47 E HA -0.128 4.226 4.350 0.007 0.000 0.195 47 E C 1.946 178.661 176.600 0.192 0.000 0.990 47 E CA 0.810 57.147 56.400 -0.106 0.000 0.821 47 E CB -0.150 29.399 29.700 -0.252 0.000 0.750 47 E HN 0.097 nan 8.360 nan 0.000 0.477 48 S N 0.030 115.897 115.700 0.278 0.000 2.414 48 S HA 0.021 4.495 4.470 0.007 0.000 0.227 48 S C 1.932 176.632 174.600 0.167 0.000 1.022 48 S CA 0.259 58.665 58.200 0.343 0.000 0.958 48 S CB 0.004 63.517 63.200 0.522 0.000 0.797 48 S HN 0.161 nan 8.310 nan 0.000 0.493 49 I N 1.070 121.711 120.570 0.119 0.000 2.617 49 I HA -0.060 4.114 4.170 0.007 0.000 0.256 49 I C 2.537 178.630 176.117 -0.039 0.000 1.167 49 I CA 1.005 62.307 61.300 0.003 0.000 1.469 49 I CB -0.315 37.712 38.000 0.046 0.000 1.098 49 I HN 0.445 nan 8.210 nan 0.000 0.436 50 E N 1.338 121.535 120.200 -0.005 0.000 2.072 50 E HA -0.212 4.142 4.350 0.007 0.000 0.191 50 E C 1.859 178.279 176.600 -0.300 0.000 0.985 50 E CA 1.065 57.419 56.400 -0.076 0.000 0.801 50 E CB 0.196 29.788 29.700 -0.179 0.000 0.750 50 E HN 0.390 nan 8.360 nan 0.000 0.452 51 E N 0.144 120.217 120.200 -0.211 0.000 2.274 51 E HA -0.142 4.212 4.350 0.007 0.000 0.194 51 E C 2.085 178.651 176.600 -0.057 0.000 0.996 51 E CA 0.585 56.877 56.400 -0.179 0.000 0.840 51 E CB -0.121 29.572 29.700 -0.012 0.000 0.772 51 E HN 0.467 nan 8.360 nan 0.000 0.491 52 M N 0.271 119.813 119.600 -0.097 0.000 2.086 52 M HA -0.150 4.334 4.480 0.007 0.000 0.261 52 M C 2.122 178.353 176.300 -0.116 0.000 1.067 52 M CA 1.339 56.551 55.300 -0.146 0.000 1.116 52 M CB -0.435 32.016 32.600 -0.248 0.000 1.348 52 M HN 0.175 nan 8.290 nan 0.000 0.407 53 H N -1.498 117.567 119.070 -0.008 0.000 2.491 53 H HA -0.079 4.481 4.556 0.006 0.000 0.290 53 H C 1.846 177.242 175.328 0.113 0.000 1.050 53 H CA 1.132 57.198 56.048 0.030 0.000 1.309 53 H CB -0.500 29.275 29.762 0.023 0.000 1.392 53 H HN 0.622 nan 8.280 nan 0.000 0.554 54 H N 0.156 119.285 119.070 0.099 0.000 2.293 54 H HA -0.060 4.500 4.556 0.007 0.000 0.300 54 H C 2.357 177.687 175.328 0.004 0.000 1.082 54 H CA 0.743 56.814 56.048 0.038 0.000 1.308 54 H CB 0.338 30.132 29.762 0.053 0.000 1.375 54 H HN 0.336 nan 8.280 nan 0.000 0.495 55 A N 0.807 123.713 122.820 0.144 0.000 1.898 55 A HA -0.212 4.112 4.320 0.007 0.000 0.216 55 A C 1.972 179.573 177.584 0.028 0.000 1.181 55 A CA 1.857 53.930 52.037 0.060 0.000 0.620 55 A CB -0.553 18.466 19.000 0.033 0.000 0.819 55 A HN 0.485 nan 8.150 nan 0.000 0.442 56 D N -0.740 119.680 120.400 0.032 0.000 2.116 56 D HA -0.210 4.434 4.640 0.007 0.000 0.193 56 D C 1.868 178.176 176.300 0.014 0.000 0.998 56 D CA 1.821 55.832 54.000 0.018 0.000 0.836 56 D CB -0.015 40.804 40.800 0.033 0.000 0.951 56 D HN 0.318 nan 8.370 nan 0.000 0.449 57 K N -0.278 120.136 120.400 0.023 0.000 2.026 57 K HA -0.026 4.298 4.320 0.007 0.000 0.208 57 K C 2.118 178.691 176.600 -0.045 0.000 1.048 57 K CA 0.754 57.030 56.287 -0.019 0.000 0.929 57 K CB -0.282 32.194 32.500 -0.040 0.000 0.713 57 K HN 0.210 nan 8.250 nan 0.000 0.439 58 L N 0.132 121.327 121.223 -0.048 0.000 1.994 58 L HA -0.198 4.146 4.340 0.007 0.000 0.208 58 L C 2.222 179.078 176.870 -0.023 0.000 1.071 58 L CA 1.336 56.142 54.840 -0.057 0.000 0.745 58 L CB -0.464 41.572 42.059 -0.038 0.000 0.892 58 L HN 0.171 nan 8.230 nan 0.000 0.431 59 I N -0.543 120.019 120.570 -0.014 0.000 2.208 59 I HA -0.363 3.811 4.170 0.007 0.000 0.245 59 I C 2.783 178.898 176.117 -0.003 0.000 1.097 59 I CA 1.345 62.636 61.300 -0.014 0.000 1.363 59 I CB -0.387 37.598 38.000 -0.025 0.000 1.051 59 I HN 0.402 nan 8.210 nan 0.000 0.413 60 Q N 0.896 120.693 119.800 -0.006 0.000 2.077 60 Q HA -0.314 4.030 4.340 0.007 0.000 0.206 60 Q C 2.337 178.362 176.000 0.042 0.000 0.989 60 Q CA 2.070 57.873 55.803 0.001 0.000 0.853 60 Q CB -0.065 28.659 28.738 -0.025 0.000 0.907 60 Q HN 0.270 nan 8.270 nan 0.000 0.418 61 R N 0.081 120.605 120.500 0.039 0.000 2.115 61 R HA -0.008 4.336 4.340 0.007 0.000 0.226 61 R C 2.021 178.407 176.300 0.145 0.000 1.100 61 R CA 1.060 57.225 56.100 0.109 0.000 0.980 61 R CB -0.245 30.070 30.300 0.026 0.000 0.875 61 R HN 0.363 nan 8.270 nan 0.000 0.445 62 I N -0.335 120.279 120.570 0.072 0.000 2.193 62 I HA -0.201 3.973 4.170 0.007 0.000 0.240 62 I C 2.004 178.159 176.117 0.063 0.000 1.084 62 I CA 1.176 62.508 61.300 0.054 0.000 1.365 62 I CB -0.195 37.822 38.000 0.028 0.000 1.064 62 I HN 0.100 nan 8.210 nan 0.000 0.410 63 I N 0.161 120.772 120.570 0.067 0.000 2.335 63 I HA -0.339 3.835 4.170 0.007 0.000 0.251 63 I C 2.418 178.615 176.117 0.132 0.000 1.129 63 I CA 1.295 62.638 61.300 0.072 0.000 1.402 63 I CB -0.320 37.711 38.000 0.053 0.000 1.069 63 I HN 0.217 nan 8.210 nan 0.000 0.424 64 F N 1.978 121.922 119.950 -0.009 0.000 2.051 64 F HA -0.184 4.347 4.527 0.007 0.000 0.296 64 F C 1.893 177.694 175.800 0.001 0.000 1.122 64 F CA 1.592 59.588 58.000 -0.007 0.000 1.201 64 F CB -0.703 38.289 39.000 -0.014 0.000 0.978 64 F HN -0.101 nan 8.300 nan 0.000 0.472 65 L N 0.680 121.768 121.223 -0.226 0.000 2.786 65 L HA 0.135 4.479 4.340 0.007 0.000 0.250 65 L C 1.487 178.271 176.870 -0.143 0.000 1.151 65 L CA 0.536 55.192 54.840 -0.306 0.000 0.910 65 L CB -1.873 40.081 42.059 -0.174 0.000 1.082 65 L HN 0.495 nan 8.230 nan 0.000 0.433 66 G N 0.607 109.361 108.800 -0.077 0.000 2.305 66 G HA2 -0.215 3.749 3.960 0.007 0.000 0.287 66 G HA3 -0.215 3.749 3.960 0.007 0.000 0.287 66 G C 0.459 175.362 174.900 0.005 0.000 1.036 66 G CA 0.134 45.220 45.100 -0.023 0.000 0.887 66 G HN 0.594 nan 8.290 nan 0.000 0.505 67 G N -1.670 107.143 108.800 0.021 0.000 2.552 67 G HA2 0.608 4.572 3.960 0.007 0.000 0.318 67 G HA3 0.608 4.572 3.960 0.007 0.000 0.318 67 G C -0.670 174.289 174.900 0.098 0.000 1.240 67 G CA -0.553 44.579 45.100 0.054 0.000 1.002 67 G HN 0.782 nan 8.290 nan 0.000 0.493 68 H N 0.092 119.165 119.070 0.005 0.000 2.762 68 H HA 0.499 5.059 4.556 0.007 0.000 0.310 68 H C -2.388 172.945 175.328 0.008 0.000 1.004 68 H CA -1.590 54.462 56.048 0.006 0.000 1.267 68 H CB 1.513 31.275 29.762 0.001 0.000 1.437 68 H HN 0.142 nan 8.280 nan 0.000 0.498 69 P HA -0.008 nan 4.420 nan 0.000 0.269 69 P C -0.376 176.833 177.300 -0.153 0.000 1.263 69 P CA -0.147 62.873 63.100 -0.134 0.000 0.813 69 P CB 0.207 31.830 31.700 -0.128 0.000 0.868 70 N N 3.913 122.597 118.700 -0.027 0.000 2.406 70 N HA 0.004 4.748 4.740 0.007 0.000 0.269 70 N C 0.291 175.795 175.510 -0.010 0.000 1.210 70 N CA 0.161 53.216 53.050 0.009 0.000 0.966 70 N CB 0.185 38.699 38.487 0.045 0.000 1.293 70 N HN 0.215 nan 8.380 nan 0.000 0.491 71 L N 2.965 124.171 121.223 -0.029 0.000 2.529 71 L HA 0.082 4.426 4.340 0.007 0.000 0.223 71 L C 2.309 179.172 176.870 -0.012 0.000 1.113 71 L CA 0.325 55.150 54.840 -0.025 0.000 0.861 71 L CB -0.230 41.804 42.059 -0.042 0.000 1.012 71 L HN 0.500 nan 8.230 nan 0.000 0.461 72 Q N 0.445 120.244 119.800 -0.000 0.000 2.297 72 Q HA -0.108 4.236 4.340 0.007 0.000 0.208 72 Q C 0.444 176.446 176.000 0.003 0.000 0.981 72 Q CA 1.329 57.135 55.803 0.006 0.000 0.876 72 Q CB 0.172 28.923 28.738 0.021 0.000 0.921 72 Q HN 0.184 nan 8.270 nan 0.000 0.446 73 R N -0.938 119.564 120.500 0.004 0.000 2.725 73 R HA 0.590 4.934 4.340 0.007 0.000 0.277 73 R C -1.436 174.866 176.300 0.004 0.000 0.987 73 R CA -0.509 55.593 56.100 0.004 0.000 0.901 73 R CB 1.478 31.782 30.300 0.007 0.000 1.207 73 R HN 0.117 nan 8.270 nan 0.000 0.463 74 L N 1.597 122.820 121.223 0.001 0.000 2.286 74 L HA 0.613 4.957 4.340 0.007 0.000 0.265 74 L C 0.018 176.890 176.870 0.005 0.000 1.012 74 L CA -1.327 53.513 54.840 0.001 0.000 0.818 74 L CB 1.604 43.658 42.059 -0.007 0.000 1.337 74 L HN 0.538 nan 8.230 nan 0.000 0.438 75 N N -0.037 118.667 118.700 0.007 0.000 2.431 75 N HA 0.391 5.136 4.740 0.007 0.000 0.289 75 N C -2.432 173.083 175.510 0.007 0.000 1.277 75 N CA -1.316 51.739 53.050 0.009 0.000 0.972 75 N CB -0.248 38.247 38.487 0.014 0.000 1.143 75 N HN 0.341 nan 8.380 nan 0.000 0.578 76 P HA 0.187 nan 4.420 nan 0.000 0.281 76 P C -0.647 176.662 177.300 0.015 0.000 1.286 76 P CA -0.396 62.712 63.100 0.013 0.000 0.772 76 P CB 0.384 32.093 31.700 0.016 0.000 0.862 77 L N 4.848 126.076 121.223 0.010 0.000 2.410 77 L HA 0.190 4.534 4.340 0.007 0.000 0.273 77 L C 0.825 177.710 176.870 0.026 0.000 1.152 77 L CA 0.264 55.107 54.840 0.005 0.000 0.855 77 L CB -0.156 41.895 42.059 -0.012 0.000 1.129 77 L HN 0.307 nan 8.230 nan 0.000 0.463 78 R N 5.276 125.802 120.500 0.044 0.000 2.346 78 R HA 0.609 4.953 4.340 0.007 0.000 0.311 78 R C -0.990 175.385 176.300 0.125 0.000 0.983 78 R CA -0.548 55.607 56.100 0.093 0.000 0.880 78 R CB 1.173 31.548 30.300 0.125 0.000 1.100 78 R HN 0.481 nan 8.270 nan 0.000 0.453 79 I N 1.774 122.450 120.570 0.177 0.000 2.476 79 I HA 0.230 4.404 4.170 0.007 0.000 0.281 79 I C 0.698 177.032 176.117 0.361 0.000 1.040 79 I CA -0.519 60.976 61.300 0.324 0.000 1.094 79 I CB 2.028 40.132 38.000 0.172 0.000 1.219 79 I HN 0.678 nan 8.210 nan 0.000 0.450 80 G N 3.624 112.683 108.800 0.431 0.000 2.559 80 G HA2 0.101 4.065 3.960 0.007 0.000 0.235 80 G HA3 0.101 4.065 3.960 0.007 0.000 0.235 80 G C 0.254 175.351 174.900 0.328 0.000 1.266 80 G CA -0.053 45.186 45.100 0.232 0.000 0.847 80 G HN 0.731 nan 8.290 nan 0.000 0.583 81 Q N -1.135 118.803 119.800 0.231 0.000 2.319 81 Q HA 0.152 4.496 4.340 0.007 0.000 0.209 81 Q C 0.994 176.962 176.000 -0.054 0.000 0.884 81 Q CA 0.598 56.530 55.803 0.215 0.000 0.938 81 Q CB 0.772 29.560 28.738 0.084 0.000 1.098 81 Q HN 0.707 nan 8.270 nan 0.000 0.517 82 T N -4.103 110.448 114.554 -0.005 0.000 2.909 82 T HA 0.333 4.687 4.350 0.007 0.000 0.299 82 T C 0.717 175.448 174.700 0.052 0.000 1.073 82 T CA -0.744 61.259 62.100 -0.162 0.000 0.999 82 T CB 1.183 69.971 68.868 -0.134 0.000 1.098 82 T HN 0.027 nan 8.240 nan 0.000 0.477 83 L N 0.873 122.129 121.223 0.056 0.000 2.058 83 L HA -0.296 4.048 4.340 0.007 0.000 0.226 83 L C 2.892 179.726 176.870 -0.061 0.000 1.089 83 L CA 1.929 56.786 54.840 0.029 0.000 0.799 83 L CB -0.315 41.636 42.059 -0.181 0.000 0.900 83 L HN 0.714 nan 8.230 nan 0.000 0.442 84 R N -0.319 120.110 120.500 -0.118 0.000 2.096 84 R HA -0.158 4.186 4.340 0.007 0.000 0.235 84 R C 2.060 178.306 176.300 -0.090 0.000 1.127 84 R CA 1.403 57.415 56.100 -0.147 0.000 0.968 84 R CB -0.517 29.695 30.300 -0.146 0.000 0.861 84 R HN 0.483 nan 8.270 nan 0.000 0.440 85 E N -0.499 119.675 120.200 -0.043 0.000 2.150 85 E HA -0.146 4.208 4.350 0.007 0.000 0.193 85 E C 1.802 178.391 176.600 -0.019 0.000 0.985 85 E CA 1.366 57.763 56.400 -0.006 0.000 0.814 85 E CB -0.111 29.610 29.700 0.036 0.000 0.752 85 E HN 0.258 nan 8.360 nan 0.000 0.466 86 T N 0.964 115.468 114.554 -0.083 0.000 2.746 86 T HA -0.099 4.255 4.350 0.007 0.000 0.267 86 T C 1.707 176.304 174.700 -0.172 0.000 1.039 86 T CA 0.878 62.787 62.100 -0.319 0.000 1.142 86 T CB -0.031 68.650 68.868 -0.311 0.000 0.866 86 T HN 0.062 nan 8.240 nan 0.000 0.444 87 L N 0.250 121.407 121.223 -0.110 0.000 2.492 87 L HA 0.103 4.447 4.340 0.007 0.000 0.223 87 L C 2.064 178.892 176.870 -0.069 0.000 1.132 87 L CA 0.502 55.282 54.840 -0.099 0.000 0.850 87 L CB -0.149 41.818 42.059 -0.153 0.000 0.966 87 L HN 0.136 nan 8.230 nan 0.000 0.454 88 D N 0.307 120.685 120.400 -0.037 0.000 2.259 88 D HA 0.029 4.673 4.640 0.007 0.000 0.216 88 D C 2.285 178.615 176.300 0.049 0.000 0.961 88 D CA 1.150 55.148 54.000 -0.004 0.000 0.878 88 D CB 0.234 41.031 40.800 -0.005 0.000 1.009 88 D HN 0.201 nan 8.370 nan 0.000 0.490 89 A N 1.378 124.251 122.820 0.088 0.000 1.908 89 A HA -0.212 4.112 4.320 0.007 0.000 0.218 89 A C 1.778 179.483 177.584 0.201 0.000 1.181 89 A CA 1.903 54.044 52.037 0.174 0.000 0.627 89 A CB -0.484 18.702 19.000 0.311 0.000 0.818 89 A HN 0.037 nan 8.150 nan 0.000 0.445 90 D N -0.663 119.852 120.400 0.192 0.000 2.097 90 D HA -0.105 4.539 4.640 0.007 0.000 0.197 90 D C 1.789 178.126 176.300 0.062 0.000 0.984 90 D CA 1.064 55.172 54.000 0.181 0.000 0.826 90 D CB -0.339 40.476 40.800 0.026 0.000 0.973 90 D HN 0.296 nan 8.370 nan 0.000 0.460 91 L N 0.787 122.014 121.223 0.008 0.000 2.042 91 L HA -0.083 4.261 4.340 0.007 0.000 0.210 91 L C 1.997 178.925 176.870 0.098 0.000 1.076 91 L CA 1.754 56.596 54.840 0.003 0.000 0.749 91 L CB -0.890 41.175 42.059 0.010 0.000 0.893 91 L HN 0.025 nan 8.230 nan 0.000 0.432 92 A N -1.107 121.780 122.820 0.113 0.000 2.014 92 A HA 0.059 4.383 4.320 0.007 0.000 0.218 92 A C 2.375 180.034 177.584 0.125 0.000 1.163 92 A CA 1.405 53.519 52.037 0.128 0.000 0.652 92 A CB -0.850 18.200 19.000 0.083 0.000 0.808 92 A HN 0.550 nan 8.150 nan 0.000 0.449 93 A N -0.204 122.688 122.820 0.121 0.000 1.840 93 A HA -0.074 4.250 4.320 0.007 0.000 0.214 93 A C 1.895 179.537 177.584 0.097 0.000 1.198 93 A CA 1.802 53.908 52.037 0.116 0.000 0.608 93 A CB -0.571 18.529 19.000 0.168 0.000 0.839 93 A HN 0.390 nan 8.150 nan 0.000 0.443 94 E N -0.570 119.685 120.200 0.092 0.000 2.219 94 E HA -0.193 4.161 4.350 0.007 0.000 0.198 94 E C 1.852 178.433 176.600 -0.031 0.000 0.998 94 E CA 1.183 57.607 56.400 0.040 0.000 0.818 94 E CB -0.314 29.364 29.700 -0.037 0.000 0.741 94 E HN 0.697 nan 8.360 nan 0.000 0.477 95 H N -0.007 119.067 119.070 0.006 0.000 2.307 95 H HA -0.060 4.499 4.556 0.006 0.000 0.303 95 H C 1.466 176.771 175.328 -0.039 0.000 1.073 95 H CA 1.534 57.576 56.048 -0.011 0.000 1.338 95 H CB 0.012 29.770 29.762 -0.007 0.000 1.389 95 H HN 0.201 nan 8.280 nan 0.000 0.503 96 D N 0.688 121.149 120.400 0.102 0.000 2.095 96 D HA -0.135 4.509 4.640 0.007 0.000 0.192 96 D C 2.276 178.527 176.300 -0.082 0.000 0.990 96 D CA 1.437 55.446 54.000 0.015 0.000 0.836 96 D CB -0.707 40.100 40.800 0.012 0.000 0.979 96 D HN 0.295 nan 8.370 nan 0.000 0.447 97 A N 1.008 123.749 122.820 -0.131 0.000 2.001 97 A HA -0.347 3.977 4.320 0.007 0.000 0.224 97 A C 2.139 179.341 177.584 -0.637 0.000 1.203 97 A CA 2.627 54.430 52.037 -0.390 0.000 0.667 97 A CB -0.748 18.108 19.000 -0.240 0.000 0.823 97 A HN 0.263 nan 8.150 nan 0.000 0.473 98 R N -1.929 118.410 120.500 -0.269 0.000 2.051 98 R HA -0.076 4.268 4.340 0.007 0.000 0.225 98 R C 2.381 178.620 176.300 -0.102 0.000 1.155 98 R CA 1.767 57.774 56.100 -0.156 0.000 0.945 98 R CB -0.966 29.324 30.300 -0.016 0.000 0.840 98 R HN 0.401 nan 8.270 nan 0.000 0.432 99 T N 1.207 115.738 114.554 -0.039 0.000 2.701 99 T HA -0.236 4.118 4.350 0.007 0.000 0.265 99 T C 1.691 176.363 174.700 -0.047 0.000 1.032 99 T CA 1.947 64.037 62.100 -0.018 0.000 1.158 99 T CB -0.311 68.555 68.868 -0.002 0.000 0.854 99 T HN 0.240 nan 8.240 nan 0.000 0.463 100 L N -0.231 120.928 121.223 -0.106 0.000 2.056 100 L HA 0.021 4.365 4.340 0.007 0.000 0.207 100 L C 2.016 178.873 176.870 -0.022 0.000 1.078 100 L CA 1.789 56.592 54.840 -0.061 0.000 0.749 100 L CB -0.899 41.116 42.059 -0.074 0.000 0.901 100 L HN 0.304 nan 8.230 nan 0.000 0.433 101 Y N 0.243 120.507 120.300 -0.059 0.000 2.352 101 Y HA -0.137 4.417 4.550 0.007 0.000 0.292 101 Y C 2.493 178.236 175.900 -0.263 0.000 1.136 101 Y CA 1.042 59.054 58.100 -0.147 0.000 1.227 101 Y CB -1.146 37.366 38.460 0.087 0.000 0.991 101 Y HN 0.464 nan 8.280 nan 0.000 0.545 102 I N -1.594 118.977 120.570 0.002 0.000 2.233 102 I HA -0.147 4.027 4.170 0.007 0.000 0.243 102 I C 2.252 178.278 176.117 -0.152 0.000 1.093 102 I CA 1.840 63.111 61.300 -0.048 0.000 1.380 102 I CB -0.544 37.458 38.000 0.003 0.000 1.067 102 I HN 0.069 nan 8.210 nan 0.000 0.413 103 E N 1.461 121.568 120.200 -0.155 0.000 2.150 103 E HA -0.189 4.165 4.350 0.007 0.000 0.193 103 E C 2.252 178.564 176.600 -0.481 0.000 0.985 103 E CA 1.207 57.496 56.400 -0.186 0.000 0.814 103 E CB -0.087 29.576 29.700 -0.063 0.000 0.752 103 E HN 0.674 nan 8.360 nan 0.000 0.466 104 A N 1.744 124.115 122.820 -0.747 0.000 1.898 104 A HA -0.153 4.171 4.320 0.007 0.000 0.216 104 A C 2.188 179.222 177.584 -0.916 0.000 1.181 104 A CA 1.116 52.370 52.037 -1.306 0.000 0.620 104 A CB -0.484 17.744 19.000 -1.287 0.000 0.819 104 A HN 0.107 nan 8.150 nan 0.000 0.442 105 R N 0.547 120.626 120.500 -0.702 0.000 2.080 105 R HA -0.177 4.167 4.340 0.007 0.000 0.236 105 R C 0.789 177.024 176.300 -0.109 0.000 1.137 105 R CA 2.180 58.122 56.100 -0.263 0.000 0.943 105 R CB -0.979 29.281 30.300 -0.065 0.000 0.846 105 R HN 0.379 nan 8.270 nan 0.000 0.431 106 D N -0.909 119.415 120.400 -0.127 0.000 2.403 106 D HA -0.107 4.537 4.640 0.007 0.000 0.227 106 D C 1.367 177.643 176.300 -0.040 0.000 0.995 106 D CA 0.894 54.861 54.000 -0.054 0.000 0.928 106 D CB -0.074 40.694 40.800 -0.052 0.000 0.887 106 D HN 0.532 nan 8.370 nan 0.000 0.529 107 H N -1.819 117.135 119.070 -0.195 0.000 2.615 107 H HA 0.126 4.686 4.556 0.007 0.000 0.275 107 H C 1.848 177.123 175.328 -0.088 0.000 0.981 107 H CA 0.495 56.449 56.048 -0.158 0.000 1.252 107 H CB 0.049 29.634 29.762 -0.295 0.000 1.447 107 H HN 0.017 nan 8.280 nan 0.000 0.498 108 C N 1.731 121.083 119.300 0.086 0.000 2.425 108 C HA -0.093 4.371 4.460 0.007 0.000 0.277 108 C C 2.478 177.426 174.990 -0.071 0.000 1.280 108 C CA 1.296 60.364 59.018 0.084 0.000 1.744 108 C CB -0.418 27.439 27.740 0.194 0.000 1.989 108 C HN 0.784 nan 8.230 nan 0.000 0.491 109 E N 1.971 122.158 120.200 -0.022 0.000 2.047 109 E HA -0.184 4.170 4.350 0.007 0.000 0.191 109 E C 1.671 178.192 176.600 -0.133 0.000 0.987 109 E CA 1.361 57.739 56.400 -0.036 0.000 0.799 109 E CB -0.716 29.135 29.700 0.252 0.000 0.752 109 E HN 0.368 nan 8.360 nan 0.000 0.449 110 K N 0.494 120.819 120.400 -0.125 0.000 2.044 110 K HA -0.105 4.219 4.320 0.007 0.000 0.210 110 K C 2.048 178.528 176.600 -0.200 0.000 1.049 110 K CA 1.621 57.813 56.287 -0.158 0.000 0.927 110 K CB -0.487 31.883 32.500 -0.216 0.000 0.713 110 K HN 0.293 nan 8.250 nan 0.000 0.443 111 V N -1.660 118.098 119.914 -0.259 0.000 3.630 111 V HA 0.156 4.280 4.120 0.007 0.000 0.273 111 V C -0.047 175.910 176.094 -0.229 0.000 1.248 111 V CA 0.192 62.371 62.300 -0.201 0.000 1.170 111 V CB -0.919 30.817 31.823 -0.145 0.000 0.899 111 V HN 0.373 nan 8.190 nan 0.000 0.457 112 R N 0.151 120.430 120.500 -0.369 0.000 3.641 112 R HA -0.181 4.163 4.340 0.007 0.000 0.286 112 R C -0.025 175.840 176.300 -0.725 0.000 1.153 112 R CA 1.131 56.800 56.100 -0.718 0.000 0.775 112 R CB -2.095 27.982 30.300 -0.372 0.000 1.215 112 R HN 0.742 nan 8.270 nan 0.000 0.474 113 D N -0.229 119.881 120.400 -0.484 0.000 2.518 113 D HA 0.118 4.762 4.640 0.007 0.000 0.230 113 D C 0.468 176.670 176.300 -0.164 0.000 1.138 113 D CA -0.365 53.491 54.000 -0.240 0.000 0.964 113 D CB 0.180 40.939 40.800 -0.069 0.000 1.011 113 D HN 0.135 nan 8.370 nan 0.000 0.517 114 Y N 1.826 122.156 120.300 0.050 0.000 2.263 114 Y HA 0.053 4.607 4.550 0.007 0.000 0.292 114 Y C -0.661 175.262 175.900 0.039 0.000 1.130 114 Y CA 0.464 58.591 58.100 0.045 0.000 1.179 114 Y CB -1.469 37.010 38.460 0.031 0.000 0.998 114 Y HN 0.392 nan 8.280 nan 0.000 0.532 115 P HA -0.090 nan 4.420 nan 0.000 0.217 115 P C 1.637 178.957 177.300 0.033 0.000 1.150 115 P CA 1.916 65.071 63.100 0.091 0.000 0.832 115 P CB 0.050 31.801 31.700 0.085 0.000 0.787 116 S N -0.474 115.249 115.700 0.038 0.000 2.442 116 S HA -0.146 4.328 4.470 0.007 0.000 0.236 116 S C 1.828 176.426 174.600 -0.004 0.000 1.007 116 S CA 0.947 59.123 58.200 -0.040 0.000 0.965 116 S CB -0.570 62.648 63.200 0.030 0.000 0.773 116 S HN 0.251 nan 8.310 nan 0.000 0.504 117 K N 1.371 121.856 120.400 0.142 0.000 2.062 117 K HA 0.068 4.392 4.320 0.007 0.000 0.205 117 K C 1.357 178.060 176.600 0.172 0.000 1.051 117 K CA 0.969 57.411 56.287 0.259 0.000 0.941 117 K CB -0.138 32.517 32.500 0.260 0.000 0.719 117 K HN 0.359 nan 8.250 nan 0.000 0.440 118 M N 1.574 121.224 119.600 0.084 0.000 2.639 118 M HA 0.049 4.533 4.480 0.007 0.000 0.220 118 M C 1.312 177.582 176.300 -0.050 0.000 1.155 118 M CA 0.230 55.550 55.300 0.034 0.000 1.003 118 M CB 0.148 32.766 32.600 0.030 0.000 1.725 118 M HN 0.118 nan 8.290 nan 0.000 0.489 119 L N -1.063 120.065 121.223 -0.159 0.000 2.609 119 L HA 0.258 4.602 4.340 0.007 0.000 0.230 119 L C 1.241 177.873 176.870 -0.396 0.000 1.087 119 L CA 0.851 55.509 54.840 -0.305 0.000 0.874 119 L CB 0.085 41.896 42.059 -0.413 0.000 1.114 119 L HN -0.001 nan 8.230 nan 0.000 0.488 120 F N -0.093 119.798 119.950 -0.098 0.000 2.473 120 F HA 0.113 4.644 4.527 0.006 0.000 0.294 120 F C 2.322 178.094 175.800 -0.046 0.000 1.103 120 F CA 0.470 58.401 58.000 -0.114 0.000 1.442 120 F CB -0.242 38.726 39.000 -0.054 0.000 1.097 120 F HN 0.048 nan 8.300 nan 0.000 0.547 121 E N 0.463 120.749 120.200 0.143 0.000 2.051 121 E HA -0.192 4.162 4.350 0.007 0.000 0.192 121 E C 2.063 178.690 176.600 0.045 0.000 0.991 121 E CA 0.980 57.436 56.400 0.092 0.000 0.799 121 E CB -0.370 29.371 29.700 0.068 0.000 0.748 121 E HN 0.459 nan 8.360 nan 0.000 0.449 122 E N 0.823 121.016 120.200 -0.012 0.000 2.038 122 E HA -0.170 4.184 4.350 0.007 0.000 0.195 122 E C 2.399 178.973 176.600 -0.043 0.000 1.000 122 E CA 0.868 57.244 56.400 -0.041 0.000 0.803 122 E CB -0.173 29.470 29.700 -0.096 0.000 0.750 122 E HN 0.235 nan 8.360 nan 0.000 0.448 123 L N 0.567 121.723 121.223 -0.112 0.000 2.046 123 L HA -0.187 4.157 4.340 0.007 0.000 0.208 123 L C 2.600 179.557 176.870 0.144 0.000 1.077 123 L CA 0.816 55.580 54.840 -0.126 0.000 0.747 123 L CB -0.466 41.344 42.059 -0.415 0.000 0.896 123 L HN 0.160 nan 8.230 nan 0.000 0.432 124 I N 0.244 120.928 120.570 0.190 0.000 2.163 124 I HA -0.303 3.871 4.170 0.007 0.000 0.243 124 I C 2.869 179.083 176.117 0.162 0.000 1.085 124 I CA 1.311 62.749 61.300 0.230 0.000 1.347 124 I CB -0.515 37.597 38.000 0.185 0.000 1.044 124 I HN 0.217 nan 8.210 nan 0.000 0.408 125 A N 0.329 123.219 122.820 0.116 0.000 1.902 125 A HA -0.280 4.044 4.320 0.007 0.000 0.217 125 A C 1.902 179.556 177.584 0.116 0.000 1.181 125 A CA 2.319 54.413 52.037 0.096 0.000 0.623 125 A CB -0.730 18.310 19.000 0.067 0.000 0.818 125 A HN 0.366 nan 8.150 nan 0.000 0.443 126 D N -0.435 120.048 120.400 0.139 0.000 2.087 126 D HA -0.137 4.507 4.640 0.007 0.000 0.192 126 D C 2.101 178.542 176.300 0.235 0.000 0.993 126 D CA 1.498 55.612 54.000 0.190 0.000 0.828 126 D CB -0.076 40.897 40.800 0.288 0.000 0.968 126 D HN 0.396 nan 8.370 nan 0.000 0.448 127 E N 0.791 121.159 120.200 0.280 0.000 2.049 127 E HA -0.215 4.140 4.350 0.007 0.000 0.198 127 E C 2.118 178.833 176.600 0.192 0.000 1.007 127 E CA 0.974 57.545 56.400 0.285 0.000 0.809 127 E CB -0.482 29.379 29.700 0.269 0.000 0.749 127 E HN 0.518 nan 8.360 nan 0.000 0.450 128 E N 0.216 120.499 120.200 0.138 0.000 2.058 128 E HA -0.142 4.212 4.350 0.007 0.000 0.194 128 E C 2.186 178.848 176.600 0.103 0.000 0.997 128 E CA 0.968 57.419 56.400 0.084 0.000 0.801 128 E CB -0.370 29.374 29.700 0.072 0.000 0.746 128 E HN 0.354 nan 8.360 nan 0.000 0.450 129 G N 0.466 109.341 108.800 0.124 0.000 2.529 129 G HA2 -0.358 3.606 3.960 0.007 0.000 0.219 129 G HA3 -0.358 3.606 3.960 0.007 0.000 0.219 129 G C 1.323 176.342 174.900 0.199 0.000 1.177 129 G CA 1.492 46.669 45.100 0.129 0.000 0.773 129 G HN 0.408 nan 8.290 nan 0.000 0.573 130 H N 0.122 119.248 119.070 0.094 0.000 2.353 130 H HA -0.013 4.547 4.556 0.007 0.000 0.300 130 H C 2.738 178.135 175.328 0.116 0.000 1.090 130 H CA 0.919 57.035 56.048 0.113 0.000 1.327 130 H CB 0.004 29.830 29.762 0.106 0.000 1.383 130 H HN 0.386 nan 8.280 nan 0.000 0.508 131 I N 0.497 121.121 120.570 0.090 0.000 2.127 131 I HA -0.306 3.868 4.170 0.007 0.000 0.241 131 I C 2.486 178.607 176.117 0.007 0.000 1.075 131 I CA 1.386 62.661 61.300 -0.041 0.000 1.334 131 I CB -0.378 37.546 38.000 -0.127 0.000 1.040 131 I HN 0.346 nan 8.210 nan 0.000 0.405 132 D N 0.561 120.998 120.400 0.061 0.000 2.160 132 D HA -0.314 4.330 4.640 0.007 0.000 0.189 132 D C 2.086 178.434 176.300 0.080 0.000 1.003 132 D CA 1.981 56.022 54.000 0.068 0.000 0.846 132 D CB -0.355 40.503 40.800 0.096 0.000 0.949 132 D HN 0.454 nan 8.370 nan 0.000 0.446 133 Y N 0.794 121.115 120.300 0.034 0.000 2.181 133 Y HA -0.103 4.452 4.550 0.008 0.000 0.288 133 Y C 2.329 178.236 175.900 0.012 0.000 1.146 133 Y CA 1.338 59.461 58.100 0.038 0.000 1.164 133 Y CB -0.503 38.003 38.460 0.076 0.000 0.982 133 Y HN 0.011 nan 8.280 nan 0.000 0.515 134 L N 0.280 121.346 121.223 -0.260 0.000 2.017 134 L HA -0.222 4.122 4.340 0.007 0.000 0.208 134 L C 2.458 179.153 176.870 -0.291 0.000 1.073 134 L CA 1.905 56.519 54.840 -0.376 0.000 0.745 134 L CB -0.577 41.353 42.059 -0.215 0.000 0.894 134 L HN 0.311 nan 8.230 nan 0.000 0.432 135 E N -0.582 119.516 120.200 -0.169 0.000 2.058 135 E HA -0.213 4.141 4.350 0.007 0.000 0.194 135 E C 2.067 178.589 176.600 -0.131 0.000 0.997 135 E CA 1.858 58.188 56.400 -0.116 0.000 0.801 135 E CB -0.229 29.438 29.700 -0.056 0.000 0.746 135 E HN 0.471 nan 8.360 nan 0.000 0.450 136 T N 1.392 115.863 114.554 -0.139 0.000 2.746 136 T HA -0.162 4.192 4.350 0.007 0.000 0.267 136 T C 1.815 176.443 174.700 -0.121 0.000 1.039 136 T CA 1.014 63.054 62.100 -0.100 0.000 1.142 136 T CB -0.126 68.706 68.868 -0.060 0.000 0.866 136 T HN 0.082 nan 8.240 nan 0.000 0.444 137 Q N 0.642 120.304 119.800 -0.230 0.000 2.061 137 Q HA 0.005 4.349 4.340 0.007 0.000 0.204 137 Q C 2.389 178.265 176.000 -0.207 0.000 0.984 137 Q CA 1.289 56.998 55.803 -0.157 0.000 0.846 137 Q CB -0.575 28.003 28.738 -0.267 0.000 0.902 137 Q HN 0.554 nan 8.270 nan 0.000 0.421 138 I N 0.789 121.222 120.570 -0.228 0.000 2.676 138 I HA -0.205 3.969 4.170 0.007 0.000 0.259 138 I C 1.251 177.276 176.117 -0.154 0.000 1.194 138 I CA 0.612 61.778 61.300 -0.225 0.000 1.473 138 I CB -0.155 37.741 38.000 -0.174 0.000 1.096 138 I HN 0.055 nan 8.210 nan 0.000 0.443 139 D N 0.848 121.184 120.400 -0.105 0.000 2.085 139 D HA -0.140 4.504 4.640 0.007 0.000 0.199 139 D C 1.998 178.270 176.300 -0.046 0.000 0.981 139 D CA 0.863 54.825 54.000 -0.063 0.000 0.834 139 D CB -0.458 40.317 40.800 -0.041 0.000 0.992 139 D HN 0.073 nan 8.370 nan 0.000 0.457 140 L N 0.812 122.022 121.223 -0.020 0.000 2.021 140 L HA -0.191 4.153 4.340 0.007 0.000 0.215 140 L C 2.163 179.062 176.870 0.049 0.000 1.074 140 L CA 1.783 56.649 54.840 0.044 0.000 0.760 140 L CB -0.818 41.313 42.059 0.121 0.000 0.889 140 L HN 0.100 nan 8.230 nan 0.000 0.433 141 M N -0.939 118.620 119.600 -0.069 0.000 2.064 141 M HA -0.052 4.432 4.480 0.007 0.000 0.260 141 M C 1.514 177.755 176.300 -0.099 0.000 1.073 141 M CA 2.053 57.247 55.300 -0.177 0.000 1.124 141 M CB -0.691 31.538 32.600 -0.619 0.000 1.326 141 M HN 0.345 nan 8.290 nan 0.000 0.410 142 G N -0.359 108.371 108.800 -0.117 0.000 3.397 142 G HA2 0.132 4.096 3.960 0.007 0.000 0.248 142 G HA3 0.132 4.096 3.960 0.007 0.000 0.248 142 G C 0.601 175.476 174.900 -0.043 0.000 1.284 142 G CA 0.496 45.550 45.100 -0.078 0.000 1.570 142 G HN 0.540 nan 8.290 nan 0.000 0.587 143 S N -0.150 115.536 115.700 -0.023 0.000 3.472 143 S HA 0.038 4.512 4.470 0.007 0.000 0.247 143 S C 2.009 176.613 174.600 0.007 0.000 1.084 143 S CA 0.409 58.605 58.200 -0.006 0.000 0.795 143 S CB -0.331 62.869 63.200 -0.000 0.000 0.892 143 S HN 0.446 nan 8.310 nan 0.000 0.513 144 I N 0.305 120.889 120.570 0.024 0.000 3.428 144 I HA 0.478 4.652 4.170 0.007 0.000 0.286 144 I C 0.961 177.099 176.117 0.035 0.000 1.287 144 I CA 0.647 61.967 61.300 0.033 0.000 1.396 144 I CB -0.681 37.348 38.000 0.049 0.000 1.062 144 I HN 0.471 nan 8.210 nan 0.000 0.471 145 G N 1.998 110.813 108.800 0.024 0.000 2.690 145 G HA2 -0.199 3.765 3.960 0.007 0.000 0.686 145 G HA3 -0.199 3.765 3.960 0.007 0.000 0.686 145 G C -0.039 174.882 174.900 0.035 0.000 1.277 145 G CA -0.019 45.089 45.100 0.013 0.000 0.799 145 G HN 0.501 nan 8.290 nan 0.000 0.613 146 E N 0.154 120.356 120.200 0.003 0.000 2.427 146 E HA -0.072 4.282 4.350 0.007 0.000 0.196 146 E C 2.268 178.896 176.600 0.048 0.000 1.028 146 E CA 1.336 57.733 56.400 -0.006 0.000 0.864 146 E CB 0.138 29.803 29.700 -0.058 0.000 0.813 146 E HN 0.699 nan 8.360 nan 0.000 0.514 147 Q N 0.440 120.275 119.800 0.058 0.000 2.200 147 Q HA 0.046 4.390 4.340 0.007 0.000 0.197 147 Q C 1.892 177.948 176.000 0.093 0.000 0.953 147 Q CA 0.343 56.194 55.803 0.079 0.000 0.851 147 Q CB -0.013 28.761 28.738 0.060 0.000 0.938 147 Q HN 0.256 nan 8.270 nan 0.000 0.488 148 N N 0.634 119.380 118.700 0.076 0.000 2.069 148 N HA -0.216 4.528 4.740 0.007 0.000 0.191 148 N C 1.767 177.311 175.510 0.058 0.000 1.031 148 N CA 1.320 54.408 53.050 0.062 0.000 0.852 148 N CB -0.260 38.258 38.487 0.051 0.000 1.018 148 N HN 0.170 nan 8.380 nan 0.000 0.423 149 Y N 1.683 121.968 120.300 -0.026 0.000 2.062 149 Y HA -0.297 4.253 4.550 -0.001 0.000 0.273 149 Y C 2.495 178.351 175.900 -0.073 0.000 1.206 149 Y CA 2.164 60.229 58.100 -0.058 0.000 1.125 149 Y CB -0.820 37.581 38.460 -0.098 0.000 0.951 149 Y HN 0.036 nan 8.280 nan 0.000 0.501 150 G N -0.712 108.106 108.800 0.030 0.000 2.408 150 G HA2 -0.259 3.705 3.960 0.007 0.000 0.217 150 G HA3 -0.259 3.705 3.960 0.007 0.000 0.217 150 G C 1.711 176.759 174.900 0.247 0.000 1.150 150 G CA 0.817 45.898 45.100 -0.032 0.000 0.776 150 G HN 0.474 nan 8.290 nan 0.000 0.542 151 M N -0.242 119.456 119.600 0.163 0.000 2.066 151 M HA -0.024 4.460 4.480 0.007 0.000 0.259 151 M C 2.482 178.816 176.300 0.056 0.000 1.074 151 M CA 1.395 56.771 55.300 0.125 0.000 1.114 151 M CB -0.293 32.354 32.600 0.078 0.000 1.306 151 M HN 0.234 nan 8.290 nan 0.000 0.411 152 L N 1.384 122.595 121.223 -0.021 0.000 2.151 152 L HA -0.275 4.069 4.340 0.007 0.000 0.215 152 L C 1.407 178.223 176.870 -0.091 0.000 1.084 152 L CA 1.880 56.672 54.840 -0.079 0.000 0.764 152 L CB -0.742 41.221 42.059 -0.160 0.000 0.891 152 L HN 0.404 nan 8.230 nan 0.000 0.435 153 N N -0.732 117.910 118.700 -0.097 0.000 2.230 153 N HA 0.274 5.018 4.740 0.007 0.000 0.202 153 N C 0.234 175.858 175.510 0.190 0.000 1.119 153 N CA 0.679 53.708 53.050 -0.036 0.000 0.851 153 N CB 0.373 38.728 38.487 -0.221 0.000 0.990 153 N HN 0.477 nan 8.380 nan 0.000 0.497 154 A N 0.526 123.473 122.820 0.212 0.000 2.468 154 A HA 0.800 5.124 4.320 0.007 0.000 0.277 154 A C -0.490 177.144 177.584 0.084 0.000 1.203 154 A CA -0.351 51.803 52.037 0.194 0.000 0.932 154 A CB 1.324 20.431 19.000 0.178 0.000 1.438 154 A HN 0.083 nan 8.150 nan 0.000 0.468 155 K N 0.060 120.486 120.400 0.042 0.000 2.536 155 K HA 0.613 4.937 4.320 0.007 0.000 0.269 155 K C -2.958 173.643 176.600 0.003 0.000 0.965 155 K CA -1.394 54.905 56.287 0.020 0.000 0.860 155 K CB 1.290 33.800 32.500 0.015 0.000 1.423 155 K HN 0.617 nan 8.250 nan 0.000 0.438 156 P HA 0.383 nan 4.420 nan 0.000 0.290 156 P C -0.441 176.855 177.300 -0.007 0.000 1.283 156 P CA -0.658 62.440 63.100 -0.004 0.000 0.869 156 P CB 1.205 32.904 31.700 -0.001 0.000 1.100 157 A N 0.000 122.815 122.820 -0.009 0.000 2.254 157 A HA 0.000 4.324 4.320 0.007 0.000 0.244 157 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 157 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486