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 3e1o_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIRE 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 0.000 176.112 176.300 -0.314 0.000 1.140 1 M CA 0.000 55.089 55.300 -0.351 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.481 0.000 1.302 2 K N 2.356 122.655 120.400 -0.168 0.000 2.402 2 K HA 0.301 4.619 4.320 -0.004 0.000 0.285 2 K C 0.360 176.891 176.600 -0.114 0.000 1.054 2 K CA 0.292 56.505 56.287 -0.122 0.000 1.001 2 K CB 0.728 33.186 32.500 -0.070 0.000 0.946 2 K HN 0.804 nan 8.250 nan 0.000 0.473 3 G N 2.044 110.779 108.800 -0.108 0.000 2.557 3 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.292 3 G HA3 -0.012 3.946 3.960 -0.004 0.000 0.292 3 G C -0.598 174.294 174.900 -0.013 0.000 1.237 3 G CA -0.457 44.606 45.100 -0.061 0.000 0.978 3 G HN 0.674 nan 8.290 nan 0.000 0.498 4 D N -0.945 119.468 120.400 0.022 0.000 2.351 4 D HA 0.100 4.738 4.640 -0.004 0.000 0.251 4 D C 1.328 177.672 176.300 0.073 0.000 1.137 4 D CA -0.157 53.878 54.000 0.058 0.000 0.879 4 D CB 1.265 42.117 40.800 0.087 0.000 1.181 4 D HN 0.156 nan 8.370 nan 0.000 0.448 5 T N 3.633 118.218 114.554 0.052 0.000 2.684 5 T HA -0.197 4.151 4.350 -0.004 0.000 0.267 5 T C 1.758 176.468 174.700 0.017 0.000 1.036 5 T CA 1.382 63.495 62.100 0.022 0.000 1.148 5 T CB -0.019 68.848 68.868 -0.001 0.000 0.863 5 T HN 0.487 nan 8.240 nan 0.000 0.436 6 K N 0.591 121.014 120.400 0.039 0.000 2.148 6 K HA -0.044 4.274 4.320 -0.004 0.000 0.204 6 K C 2.128 178.771 176.600 0.073 0.000 1.050 6 K CA 0.733 56.982 56.287 -0.064 0.000 0.942 6 K CB -0.251 32.135 32.500 -0.191 0.000 0.724 6 K HN 0.118 nan 8.250 nan 0.000 0.446 7 V N 1.438 121.529 119.914 0.294 0.000 2.343 7 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 7 V C 2.169 178.377 176.094 0.190 0.000 1.051 7 V CA 1.830 64.326 62.300 0.325 0.000 1.036 7 V CB -0.366 31.604 31.823 0.245 0.000 0.654 7 V HN 0.328 nan 8.190 nan 0.000 0.451 8 I N 0.460 121.092 120.570 0.103 0.000 2.163 8 I HA -0.240 3.927 4.170 -0.004 0.000 0.243 8 I C 2.398 178.527 176.117 0.020 0.000 1.085 8 I CA 1.537 62.872 61.300 0.057 0.000 1.347 8 I CB -0.594 37.422 38.000 0.027 0.000 1.044 8 I HN 0.359 nan 8.210 nan 0.000 0.408 9 N N 0.300 118.978 118.700 -0.037 0.000 2.104 9 N HA -0.220 4.518 4.740 -0.004 0.000 0.190 9 N C 1.837 177.277 175.510 -0.117 0.000 1.024 9 N CA 1.546 54.524 53.050 -0.120 0.000 0.853 9 N CB -0.582 37.768 38.487 -0.229 0.000 1.008 9 N HN 0.319 nan 8.380 nan 0.000 0.424 10 Y N 1.014 121.270 120.300 -0.073 0.000 2.114 10 Y HA -0.104 4.444 4.550 -0.004 0.000 0.284 10 Y C 2.187 178.018 175.900 -0.114 0.000 1.143 10 Y CA 0.696 58.748 58.100 -0.080 0.000 1.135 10 Y CB -0.696 37.742 38.460 -0.037 0.000 0.980 10 Y HN -0.041 nan 8.280 nan 0.000 0.499 11 L N 0.387 121.669 121.223 0.098 0.000 2.013 11 L HA -0.273 4.065 4.340 -0.004 0.000 0.212 11 L C 2.113 178.883 176.870 -0.167 0.000 1.073 11 L CA 1.634 56.449 54.840 -0.042 0.000 0.753 11 L CB -1.384 40.734 42.059 0.098 0.000 0.890 11 L HN 0.273 nan 8.230 nan 0.000 0.432 12 N N -0.257 118.401 118.700 -0.070 0.000 2.104 12 N HA -0.246 4.492 4.740 -0.004 0.000 0.190 12 N C 1.905 177.348 175.510 -0.112 0.000 1.024 12 N CA 1.409 54.411 53.050 -0.080 0.000 0.853 12 N CB -0.081 38.377 38.487 -0.049 0.000 1.008 12 N HN 0.409 nan 8.380 nan 0.000 0.424 13 K N 1.089 121.430 120.400 -0.099 0.000 2.026 13 K HA -0.037 4.280 4.320 -0.004 0.000 0.208 13 K C 2.190 178.721 176.600 -0.114 0.000 1.048 13 K CA 0.793 57.031 56.287 -0.081 0.000 0.929 13 K CB -0.153 32.322 32.500 -0.043 0.000 0.713 13 K HN 0.053 nan 8.250 nan 0.000 0.439 14 L N 0.932 122.037 121.223 -0.196 0.000 2.012 14 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 14 L C 2.569 179.203 176.870 -0.393 0.000 1.073 14 L CA 0.860 55.503 54.840 -0.327 0.000 0.748 14 L CB -0.755 40.965 42.059 -0.565 0.000 0.891 14 L HN 0.299 nan 8.230 nan 0.000 0.431 15 L N 0.783 121.687 121.223 -0.532 0.000 2.021 15 L HA -0.184 4.153 4.340 -0.004 0.000 0.215 15 L C 2.367 179.208 176.870 -0.049 0.000 1.074 15 L CA 2.387 57.114 54.840 -0.188 0.000 0.760 15 L CB -1.316 40.697 42.059 -0.078 0.000 0.889 15 L HN 0.191 nan 8.230 nan 0.000 0.433 16 G N -0.865 107.893 108.800 -0.069 0.000 2.469 16 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.220 16 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.220 16 G C 1.448 176.338 174.900 -0.016 0.000 1.136 16 G CA 0.981 46.060 45.100 -0.035 0.000 0.759 16 G HN 0.514 nan 8.290 nan 0.000 0.562 17 N N 0.707 119.396 118.700 -0.018 0.000 2.142 17 N HA -0.054 4.684 4.740 -0.004 0.000 0.186 17 N C 2.172 177.712 175.510 0.051 0.000 1.023 17 N CA 1.022 54.080 53.050 0.013 0.000 0.852 17 N CB -0.260 38.241 38.487 0.022 0.000 0.998 17 N HN 0.331 nan 8.380 nan 0.000 0.424 18 E N 1.352 121.610 120.200 0.096 0.000 2.106 18 E HA -0.087 4.261 4.350 -0.004 0.000 0.192 18 E C 2.053 178.708 176.600 0.092 0.000 0.984 18 E CA 0.521 57.016 56.400 0.158 0.000 0.806 18 E CB -0.262 29.601 29.700 0.271 0.000 0.750 18 E HN 0.450 nan 8.360 nan 0.000 0.458 19 L N 0.064 121.321 121.223 0.057 0.000 2.275 19 L HA 0.014 4.352 4.340 -0.004 0.000 0.215 19 L C 2.508 179.377 176.870 -0.001 0.000 1.119 19 L CA 0.978 55.834 54.840 0.025 0.000 0.790 19 L CB -1.403 40.665 42.059 0.015 0.000 0.919 19 L HN -0.034 nan 8.230 nan 0.000 0.443 20 V N 0.688 120.597 119.914 -0.009 0.000 2.488 20 V HA -0.026 4.092 4.120 -0.004 0.000 0.246 20 V C 2.835 178.890 176.094 -0.065 0.000 1.046 20 V CA 1.522 63.799 62.300 -0.038 0.000 1.053 20 V CB -0.348 31.450 31.823 -0.043 0.000 0.679 20 V HN 0.373 nan 8.190 nan 0.000 0.458 21 A N 0.522 123.313 122.820 -0.048 0.000 1.908 21 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 21 A C 2.177 179.752 177.584 -0.014 0.000 1.181 21 A CA 2.298 54.272 52.037 -0.105 0.000 0.627 21 A CB -0.754 18.259 19.000 0.022 0.000 0.818 21 A HN 0.638 nan 8.150 nan 0.000 0.445 22 I N -0.089 120.513 120.570 0.053 0.000 2.163 22 I HA -0.313 3.854 4.170 -0.004 0.000 0.243 22 I C 2.327 178.483 176.117 0.066 0.000 1.085 22 I CA 1.784 63.129 61.300 0.075 0.000 1.347 22 I CB -0.487 37.524 38.000 0.019 0.000 1.044 22 I HN 0.466 nan 8.210 nan 0.000 0.408 23 N N -0.093 118.608 118.700 0.001 0.000 2.207 23 N HA -0.220 4.518 4.740 -0.004 0.000 0.182 23 N C 1.887 177.380 175.510 -0.028 0.000 1.020 23 N CA 0.681 53.728 53.050 -0.005 0.000 0.858 23 N CB -0.075 38.388 38.487 -0.041 0.000 0.991 23 N HN 0.379 nan 8.380 nan 0.000 0.427 24 Q N 0.156 119.871 119.800 -0.141 0.000 2.124 24 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 24 Q C 1.345 177.134 176.000 -0.353 0.000 0.977 24 Q CA 1.432 57.033 55.803 -0.335 0.000 0.850 24 Q CB -0.005 28.497 28.738 -0.394 0.000 0.901 24 Q HN 0.402 nan 8.270 nan 0.000 0.429 25 Y N -0.739 119.491 120.300 -0.117 0.000 2.220 25 Y HA -0.149 4.399 4.550 -0.004 0.000 0.291 25 Y C 1.857 177.769 175.900 0.020 0.000 1.129 25 Y CA 0.937 59.022 58.100 -0.025 0.000 1.161 25 Y CB -0.558 37.896 38.460 -0.010 0.000 0.997 25 Y HN 0.205 nan 8.280 nan 0.000 0.522 26 F N -0.398 119.602 119.950 0.082 0.000 2.102 26 F HA -0.234 4.291 4.527 -0.003 0.000 0.298 26 F C 2.394 178.205 175.800 0.019 0.000 1.105 26 F CA 1.248 59.278 58.000 0.050 0.000 1.239 26 F CB -0.565 38.440 39.000 0.009 0.000 0.991 26 F HN -0.031 nan 8.300 nan 0.000 0.474 27 L N -0.305 121.007 121.223 0.149 0.000 1.990 27 L HA -0.355 3.982 4.340 -0.004 0.000 0.213 27 L C 2.491 179.305 176.870 -0.094 0.000 1.072 27 L CA 2.276 57.119 54.840 0.005 0.000 0.755 27 L CB -0.892 41.137 42.059 -0.051 0.000 0.889 27 L HN 0.294 nan 8.230 nan 0.000 0.432 28 H N -1.027 117.952 119.070 -0.151 0.000 2.319 28 H HA -0.222 4.332 4.556 -0.003 0.000 0.297 28 H C 2.249 177.325 175.328 -0.419 0.000 1.097 28 H CA 0.999 56.826 56.048 -0.369 0.000 1.285 28 H CB -0.036 29.649 29.762 -0.129 0.000 1.368 28 H HN 0.557 nan 8.280 nan 0.000 0.495 29 A N 1.402 124.233 122.820 0.018 0.000 1.873 29 A HA -0.214 4.103 4.320 -0.004 0.000 0.218 29 A C 2.269 179.796 177.584 -0.094 0.000 1.193 29 A CA 1.647 53.715 52.037 0.050 0.000 0.629 29 A CB -0.261 18.696 19.000 -0.072 0.000 0.826 29 A HN 0.285 nan 8.150 nan 0.000 0.447 30 R N -1.134 119.220 120.500 -0.243 0.000 2.193 30 R HA 0.122 4.460 4.340 -0.004 0.000 0.213 30 R C 2.063 178.198 176.300 -0.275 0.000 1.055 30 R CA 0.892 56.857 56.100 -0.225 0.000 0.995 30 R CB -0.543 29.637 30.300 -0.200 0.000 0.893 30 R HN 0.631 nan 8.270 nan 0.000 0.459 31 M N -0.382 118.963 119.600 -0.425 0.000 2.077 31 M HA -0.085 4.393 4.480 -0.004 0.000 0.261 31 M C 1.901 177.719 176.300 -0.803 0.000 1.070 31 M CA 1.882 56.723 55.300 -0.765 0.000 1.125 31 M CB -0.376 31.682 32.600 -0.904 0.000 1.339 31 M HN 0.008 nan 8.290 nan 0.000 0.409 32 F N 0.414 120.176 119.950 -0.313 0.000 2.126 32 F HA -0.286 4.238 4.527 -0.004 0.000 0.299 32 F C 2.592 178.377 175.800 -0.025 0.000 1.096 32 F CA 1.298 59.270 58.000 -0.046 0.000 1.255 32 F CB -0.460 38.585 39.000 0.074 0.000 0.997 32 F HN 0.130 nan 8.300 nan 0.000 0.479 33 K N 1.050 121.506 120.400 0.094 0.000 2.009 33 K HA -0.264 4.054 4.320 -0.004 0.000 0.210 33 K C 2.032 178.644 176.600 0.019 0.000 1.049 33 K CA 1.801 58.110 56.287 0.036 0.000 0.929 33 K CB -0.488 31.987 32.500 -0.040 0.000 0.714 33 K HN 0.160 nan 8.250 nan 0.000 0.440 34 N N -0.275 118.382 118.700 -0.072 0.000 2.061 34 N HA -0.201 4.537 4.740 -0.004 0.000 0.193 34 N C 1.317 176.885 175.510 0.096 0.000 1.030 34 N CA 1.616 54.632 53.050 -0.057 0.000 0.856 34 N CB -0.149 38.225 38.487 -0.189 0.000 1.023 34 N HN 0.397 nan 8.380 nan 0.000 0.424 35 W N 0.177 121.521 121.300 0.074 0.000 2.699 35 W HA 0.165 4.825 4.660 0.000 0.000 0.249 35 W C 1.670 178.232 176.519 0.072 0.000 1.280 35 W CA 1.159 58.553 57.345 0.082 0.000 1.345 35 W CB -1.065 28.470 29.460 0.125 0.000 1.128 35 W HN 0.398 nan 8.180 nan 0.000 0.642 36 G N -0.473 108.486 108.800 0.265 0.000 2.157 36 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.239 36 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.239 36 G C 0.053 175.039 174.900 0.143 0.000 0.982 36 G CA -0.226 44.969 45.100 0.159 0.000 0.650 36 G HN 0.025 nan 8.290 nan 0.000 0.527 37 L N 1.192 122.542 121.223 0.211 0.000 2.533 37 L HA 0.380 4.718 4.340 -0.004 0.000 0.239 37 L C 1.826 178.744 176.870 0.081 0.000 1.376 37 L CA 0.520 55.441 54.840 0.136 0.000 1.240 37 L CB -0.052 42.125 42.059 0.196 0.000 1.487 37 L HN 0.270 nan 8.230 nan 0.000 0.419 38 K N 0.279 120.708 120.400 0.048 0.000 2.144 38 K HA -0.215 4.103 4.320 -0.004 0.000 0.209 38 K C 2.247 178.846 176.600 -0.001 0.000 1.047 38 K CA 1.442 57.741 56.287 0.019 0.000 0.927 38 K CB 0.042 32.543 32.500 0.000 0.000 0.716 38 K HN 0.246 nan 8.250 nan 0.000 0.454 39 R N -0.153 120.334 120.500 -0.021 0.000 2.115 39 R HA -0.053 4.285 4.340 -0.004 0.000 0.226 39 R C 1.799 178.091 176.300 -0.015 0.000 1.100 39 R CA 0.937 57.019 56.100 -0.030 0.000 0.980 39 R CB -0.198 30.070 30.300 -0.053 0.000 0.875 39 R HN 0.169 nan 8.270 nan 0.000 0.445 40 L N 0.882 122.073 121.223 -0.053 0.000 2.131 40 L HA -0.053 4.284 4.340 -0.004 0.000 0.206 40 L C 2.024 178.942 176.870 0.079 0.000 1.087 40 L CA 1.516 56.294 54.840 -0.104 0.000 0.767 40 L CB -1.140 40.527 42.059 -0.653 0.000 0.917 40 L HN 0.206 nan 8.230 nan 0.000 0.441 41 N N -0.343 118.445 118.700 0.146 0.000 2.084 41 N HA -0.216 4.522 4.740 -0.004 0.000 0.190 41 N C 1.479 177.032 175.510 0.071 0.000 1.030 41 N CA 1.642 54.790 53.050 0.164 0.000 0.849 41 N CB 0.009 38.545 38.487 0.081 0.000 1.012 41 N HN 0.194 nan 8.380 nan 0.000 0.423 42 D N -0.364 120.044 120.400 0.013 0.000 2.092 42 D HA -0.131 4.506 4.640 -0.004 0.000 0.193 42 D C 2.031 178.331 176.300 -0.002 0.000 0.994 42 D CA 1.130 55.124 54.000 -0.010 0.000 0.828 42 D CB -0.524 40.249 40.800 -0.044 0.000 0.963 42 D HN 0.156 nan 8.370 nan 0.000 0.450 43 V N 1.208 121.070 119.914 -0.088 0.000 2.307 43 V HA -0.156 3.962 4.120 -0.004 0.000 0.245 43 V C 2.310 178.235 176.094 -0.282 0.000 1.045 43 V CA 1.470 63.598 62.300 -0.286 0.000 1.024 43 V CB -0.319 31.128 31.823 -0.627 0.000 0.651 43 V HN 0.194 nan 8.190 nan 0.000 0.449 44 E N -0.802 119.322 120.200 -0.126 0.000 2.150 44 E HA -0.219 4.129 4.350 -0.004 0.000 0.193 44 E C 2.052 178.593 176.600 -0.098 0.000 0.985 44 E CA 1.319 57.657 56.400 -0.104 0.000 0.814 44 E CB -0.222 29.647 29.700 0.281 0.000 0.752 44 E HN 0.769 nan 8.360 nan 0.000 0.466 45 Y N 1.331 121.559 120.300 -0.118 0.000 2.145 45 Y HA -0.306 4.242 4.550 -0.004 0.000 0.286 45 Y C 2.524 178.373 175.900 -0.085 0.000 1.145 45 Y CA 2.346 60.376 58.100 -0.118 0.000 1.148 45 Y CB -0.470 37.917 38.460 -0.122 0.000 0.981 45 Y HN 0.126 nan 8.280 nan 0.000 0.507 46 H N 0.076 119.101 119.070 -0.075 0.000 2.353 46 H HA -0.166 4.387 4.556 -0.004 0.000 0.298 46 H C 1.997 177.130 175.328 -0.326 0.000 1.103 46 H CA 2.449 58.390 56.048 -0.177 0.000 1.293 46 H CB -0.207 29.468 29.762 -0.144 0.000 1.372 46 H HN 0.533 nan 8.280 nan 0.000 0.501 47 E N -0.737 119.152 120.200 -0.518 0.000 2.150 47 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 47 E C 2.412 178.642 176.600 -0.617 0.000 0.985 47 E CA 0.842 56.763 56.400 -0.798 0.000 0.814 47 E CB -0.078 28.859 29.700 -1.271 0.000 0.752 47 E HN 0.350 nan 8.360 nan 0.000 0.466 48 S N 0.337 115.792 115.700 -0.407 0.000 2.359 48 S HA -0.164 4.304 4.470 -0.004 0.000 0.224 48 S C 1.864 176.325 174.600 -0.232 0.000 1.035 48 S CA 0.940 59.050 58.200 -0.149 0.000 1.018 48 S CB -0.085 63.125 63.200 0.016 0.000 0.876 48 S HN 0.150 nan 8.310 nan 0.000 0.448 49 I N 2.190 122.531 120.570 -0.381 0.000 2.179 49 I HA -0.146 4.021 4.170 -0.004 0.000 0.242 49 I C 2.308 178.225 176.117 -0.333 0.000 1.088 49 I CA 1.268 62.365 61.300 -0.339 0.000 1.357 49 I CB -1.626 36.163 38.000 -0.353 0.000 1.051 49 I HN 0.383 nan 8.210 nan 0.000 0.409 50 D N 0.733 120.860 120.400 -0.454 0.000 2.106 50 D HA -0.215 4.423 4.640 -0.004 0.000 0.191 50 D C 1.883 177.875 176.300 -0.513 0.000 0.997 50 D CA 1.459 55.182 54.000 -0.460 0.000 0.834 50 D CB 0.223 40.792 40.800 -0.384 0.000 0.956 50 D HN 0.328 nan 8.370 nan 0.000 0.448 51 E N 0.211 120.238 120.200 -0.288 0.000 2.160 51 E HA -0.154 4.193 4.350 -0.004 0.000 0.195 51 E C 2.226 178.787 176.600 -0.066 0.000 0.991 51 E CA 0.507 56.845 56.400 -0.104 0.000 0.810 51 E CB -0.332 29.438 29.700 0.116 0.000 0.742 51 E HN 0.498 nan 8.360 nan 0.000 0.466 52 M N 0.474 120.008 119.600 -0.109 0.000 2.132 52 M HA -0.129 4.349 4.480 -0.004 0.000 0.263 52 M C 2.155 178.419 176.300 -0.060 0.000 1.065 52 M CA 1.346 56.606 55.300 -0.066 0.000 1.122 52 M CB -0.194 32.350 32.600 -0.094 0.000 1.365 52 M HN -0.040 nan 8.290 nan 0.000 0.411 53 K N -0.434 119.889 120.400 -0.129 0.000 2.063 53 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 53 K C 1.687 178.286 176.600 -0.002 0.000 1.048 53 K CA 1.624 57.859 56.287 -0.086 0.000 0.928 53 K CB -0.549 31.876 32.500 -0.125 0.000 0.713 53 K HN 0.579 nan 8.250 nan 0.000 0.442 54 H N 0.327 119.370 119.070 -0.045 0.000 2.290 54 H HA -0.135 4.418 4.556 -0.004 0.000 0.298 54 H C 2.314 177.606 175.328 -0.059 0.000 1.087 54 H CA 0.838 56.831 56.048 -0.092 0.000 1.291 54 H CB -0.068 29.708 29.762 0.023 0.000 1.369 54 H HN 0.300 nan 8.280 nan 0.000 0.492 55 A N 1.094 124.044 122.820 0.216 0.000 1.892 55 A HA -0.283 4.035 4.320 -0.004 0.000 0.218 55 A C 2.081 179.755 177.584 0.151 0.000 1.188 55 A CA 2.064 54.245 52.037 0.239 0.000 0.631 55 A CB -0.603 18.485 19.000 0.146 0.000 0.822 55 A HN 0.443 nan 8.150 nan 0.000 0.447 56 D N -0.620 119.821 120.400 0.069 0.000 2.133 56 D HA -0.182 4.455 4.640 -0.004 0.000 0.195 56 D C 2.149 178.464 176.300 0.024 0.000 0.997 56 D CA 1.570 55.593 54.000 0.039 0.000 0.840 56 D CB -0.236 40.569 40.800 0.008 0.000 0.947 56 D HN 0.482 nan 8.370 nan 0.000 0.452 57 R N -1.278 119.200 120.500 -0.036 0.000 2.073 57 R HA -0.153 4.185 4.340 -0.004 0.000 0.234 57 R C 2.508 178.766 176.300 -0.071 0.000 1.134 57 R CA 1.318 57.356 56.100 -0.104 0.000 0.952 57 R CB -0.468 29.710 30.300 -0.202 0.000 0.850 57 R HN 0.325 nan 8.270 nan 0.000 0.433 58 Y N 0.838 121.175 120.300 0.062 0.000 2.128 58 Y HA -0.190 4.358 4.550 -0.004 0.000 0.284 58 Y C 2.197 178.134 175.900 0.061 0.000 1.154 58 Y CA 1.028 59.164 58.100 0.060 0.000 1.149 58 Y CB -0.532 37.963 38.460 0.059 0.000 0.976 58 Y HN -0.002 nan 8.280 nan 0.000 0.505 59 I N 0.006 120.700 120.570 0.208 0.000 2.163 59 I HA -0.315 3.853 4.170 -0.004 0.000 0.243 59 I C 2.128 178.313 176.117 0.113 0.000 1.085 59 I CA 1.727 63.107 61.300 0.133 0.000 1.347 59 I CB -0.392 37.665 38.000 0.094 0.000 1.044 59 I HN 0.280 nan 8.210 nan 0.000 0.408 60 E N -0.069 120.188 120.200 0.095 0.000 2.208 60 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 60 E C 2.141 178.823 176.600 0.137 0.000 0.988 60 E CA 0.544 56.997 56.400 0.088 0.000 0.828 60 E CB 0.031 29.758 29.700 0.045 0.000 0.763 60 E HN 0.232 nan 8.360 nan 0.000 0.478 61 R N 1.233 121.824 120.500 0.151 0.000 2.055 61 R HA -0.010 4.328 4.340 -0.004 0.000 0.226 61 R C 2.036 178.463 176.300 0.210 0.000 1.135 61 R CA 1.062 57.287 56.100 0.208 0.000 0.959 61 R CB -0.441 29.970 30.300 0.184 0.000 0.854 61 R HN 0.093 nan 8.270 nan 0.000 0.431 62 I N 0.464 121.133 120.570 0.166 0.000 2.151 62 I HA -0.300 3.868 4.170 -0.004 0.000 0.243 62 I C 1.714 177.886 176.117 0.093 0.000 1.080 62 I CA 0.955 62.324 61.300 0.115 0.000 1.339 62 I CB -0.391 37.667 38.000 0.097 0.000 1.039 62 I HN 0.161 nan 8.210 nan 0.000 0.409 63 L N 0.014 121.304 121.223 0.111 0.000 2.046 63 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 63 L C 2.348 179.300 176.870 0.135 0.000 1.077 63 L CA 1.838 56.738 54.840 0.100 0.000 0.747 63 L CB -1.328 40.791 42.059 0.100 0.000 0.896 63 L HN 0.218 nan 8.230 nan 0.000 0.432 64 F N 0.039 120.009 119.950 0.032 0.000 2.186 64 F HA -0.150 4.374 4.527 -0.004 0.000 0.299 64 F C 1.982 177.800 175.800 0.029 0.000 1.090 64 F CA 1.292 59.309 58.000 0.028 0.000 1.307 64 F CB -0.302 38.715 39.000 0.028 0.000 1.019 64 F HN -0.013 nan 8.300 nan 0.000 0.489 65 L N 0.568 121.687 121.223 -0.174 0.000 2.650 65 L HA 0.007 4.345 4.340 -0.004 0.000 0.235 65 L C 0.383 177.154 176.870 -0.165 0.000 1.149 65 L CA 0.684 55.367 54.840 -0.262 0.000 0.887 65 L CB -0.975 41.037 42.059 -0.078 0.000 1.021 65 L HN 0.226 nan 8.230 nan 0.000 0.441 66 E N -0.744 119.389 120.200 -0.113 0.000 2.694 66 E HA -0.161 4.186 4.350 -0.004 0.000 0.272 66 E C 0.636 177.218 176.600 -0.031 0.000 1.040 66 E CA 0.265 56.627 56.400 -0.064 0.000 0.809 66 E CB -1.657 27.991 29.700 -0.087 0.000 1.389 66 E HN 0.625 nan 8.360 nan 0.000 0.413 67 G N -0.101 108.693 108.800 -0.010 0.000 2.521 67 G HA2 0.601 4.559 3.960 -0.004 0.000 0.323 67 G HA3 0.601 4.559 3.960 -0.004 0.000 0.323 67 G C -0.667 174.239 174.900 0.010 0.000 1.211 67 G CA -0.799 44.301 45.100 0.000 0.000 0.979 67 G HN -0.009 nan 8.290 nan 0.000 0.490 68 L N 1.674 122.901 121.223 0.006 0.000 2.277 68 L HA 0.378 4.716 4.340 -0.004 0.000 0.284 68 L C -2.054 174.823 176.870 0.011 0.000 1.028 68 L CA -2.454 52.391 54.840 0.008 0.000 0.835 68 L CB 0.847 42.906 42.059 -0.000 0.000 1.215 68 L HN 0.220 nan 8.230 nan 0.000 0.425 69 P HA 0.078 nan 4.420 nan 0.000 0.267 69 P C -0.296 177.011 177.300 0.012 0.000 1.205 69 P CA -0.082 63.034 63.100 0.026 0.000 0.765 69 P CB 0.484 32.210 31.700 0.043 0.000 0.828 70 N N 3.337 122.038 118.700 0.002 0.000 2.527 70 N HA 0.158 4.896 4.740 -0.004 0.000 0.236 70 N C -0.440 175.068 175.510 -0.004 0.000 0.999 70 N CA -0.240 52.807 53.050 -0.007 0.000 0.935 70 N CB -0.031 38.445 38.487 -0.018 0.000 1.132 70 N HN 0.124 nan 8.380 nan 0.000 0.511 71 L N 2.797 124.019 121.223 -0.002 0.000 2.818 71 L HA 0.285 4.623 4.340 -0.004 0.000 0.243 71 L C 1.716 178.580 176.870 -0.009 0.000 1.185 71 L CA 0.117 54.956 54.840 -0.002 0.000 0.988 71 L CB 0.324 42.384 42.059 0.002 0.000 1.292 71 L HN 0.544 nan 8.230 nan 0.000 0.519 72 Q N -0.280 119.513 119.800 -0.012 0.000 2.259 72 Q HA 0.073 4.410 4.340 -0.004 0.000 0.201 72 Q C -0.052 175.937 176.000 -0.017 0.000 0.938 72 Q CA 0.848 56.642 55.803 -0.014 0.000 0.872 72 Q CB 0.569 29.298 28.738 -0.014 0.000 0.971 72 Q HN 0.260 nan 8.270 nan 0.000 0.494 73 D N 0.798 121.187 120.400 -0.019 0.000 2.225 73 D HA 0.282 4.920 4.640 -0.004 0.000 0.248 73 D C -1.087 175.200 176.300 -0.021 0.000 1.096 73 D CA -0.232 53.756 54.000 -0.021 0.000 0.863 73 D CB 1.569 42.355 40.800 -0.025 0.000 1.156 73 D HN 0.130 nan 8.370 nan 0.000 0.450 74 L N 2.197 123.407 121.223 -0.021 0.000 2.349 74 L HA 0.496 4.834 4.340 -0.004 0.000 0.278 74 L C 0.552 177.409 176.870 -0.023 0.000 0.996 74 L CA -0.367 54.459 54.840 -0.022 0.000 0.825 74 L CB 1.664 43.709 42.059 -0.023 0.000 1.243 74 L HN 0.405 nan 8.230 nan 0.000 0.412 75 G N 2.873 111.659 108.800 -0.023 0.000 2.647 75 G HA2 0.059 4.017 3.960 -0.004 0.000 0.271 75 G HA3 0.059 4.017 3.960 -0.004 0.000 0.271 75 G C -0.517 174.369 174.900 -0.023 0.000 1.300 75 G CA -0.601 44.486 45.100 -0.022 0.000 0.997 75 G HN 0.686 nan 8.290 nan 0.000 0.533 76 K N -0.075 120.313 120.400 -0.020 0.000 2.349 76 K HA 0.165 4.483 4.320 -0.004 0.000 0.289 76 K C -0.342 176.242 176.600 -0.027 0.000 1.064 76 K CA -0.614 55.661 56.287 -0.019 0.000 0.947 76 K CB 0.192 32.684 32.500 -0.012 0.000 1.007 76 K HN 0.084 nan 8.250 nan 0.000 0.478 77 L N 4.026 125.229 121.223 -0.033 0.000 2.453 77 L HA 0.050 4.388 4.340 -0.004 0.000 0.272 77 L C 0.173 177.027 176.870 -0.026 0.000 1.182 77 L CA 0.600 55.413 54.840 -0.046 0.000 0.858 77 L CB 0.398 42.425 42.059 -0.053 0.000 1.120 77 L HN 0.583 nan 8.230 nan 0.000 0.474 78 N N 3.748 122.435 118.700 -0.021 0.000 2.531 78 N HA 0.267 5.004 4.740 -0.004 0.000 0.268 78 N C 0.320 175.865 175.510 0.059 0.000 1.023 78 N CA -0.447 52.613 53.050 0.017 0.000 0.896 78 N CB 0.723 39.225 38.487 0.025 0.000 1.233 78 N HN 0.338 nan 8.380 nan 0.000 0.512 79 I N 1.409 122.025 120.570 0.075 0.000 2.385 79 I HA 0.300 4.468 4.170 -0.004 0.000 0.244 79 I C 1.429 177.689 176.117 0.237 0.000 1.089 79 I CA 1.242 62.643 61.300 0.168 0.000 1.410 79 I CB -1.761 36.290 38.000 0.084 0.000 1.117 79 I HN 0.726 nan 8.210 nan 0.000 0.429 80 G N 1.205 110.081 108.800 0.127 0.000 2.730 80 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.686 80 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.686 80 G C 0.081 175.048 174.900 0.112 0.000 1.343 80 G CA -0.105 45.056 45.100 0.101 0.000 0.826 80 G HN 0.377 nan 8.290 nan 0.000 0.582 81 E N -0.220 120.051 120.200 0.118 0.000 2.514 81 E HA 0.234 4.582 4.350 -0.004 0.000 0.215 81 E C 0.246 176.991 176.600 0.242 0.000 0.946 81 E CA 0.636 57.140 56.400 0.174 0.000 1.038 81 E CB 0.578 30.351 29.700 0.122 0.000 1.069 81 E HN 0.775 nan 8.360 nan 0.000 0.503 82 D N -1.507 118.992 120.400 0.165 0.000 2.523 82 D HA 0.159 4.796 4.640 -0.004 0.000 0.236 82 D C 1.003 177.422 176.300 0.198 0.000 1.094 82 D CA -0.853 53.225 54.000 0.129 0.000 0.942 82 D CB 1.195 41.994 40.800 -0.001 0.000 1.447 82 D HN -0.263 nan 8.370 nan 0.000 0.479 83 V N 0.228 120.299 119.914 0.261 0.000 2.233 83 V HA -0.323 3.794 4.120 -0.004 0.000 0.252 83 V C 2.331 178.524 176.094 0.166 0.000 1.063 83 V CA 2.476 64.998 62.300 0.369 0.000 1.032 83 V CB -0.805 31.195 31.823 0.295 0.000 0.645 83 V HN 0.734 nan 8.190 nan 0.000 0.446 84 E N -0.312 119.915 120.200 0.045 0.000 2.012 84 E HA -0.308 4.039 4.350 -0.004 0.000 0.197 84 E C 2.361 178.971 176.600 0.018 0.000 1.007 84 E CA 1.827 58.217 56.400 -0.017 0.000 0.816 84 E CB -0.196 29.470 29.700 -0.056 0.000 0.762 84 E HN 0.694 nan 8.360 nan 0.000 0.451 85 E N -0.043 120.174 120.200 0.029 0.000 2.114 85 E HA -0.258 4.090 4.350 -0.004 0.000 0.199 85 E C 2.261 178.885 176.600 0.040 0.000 1.008 85 E CA 2.279 58.701 56.400 0.036 0.000 0.810 85 E CB -0.114 29.613 29.700 0.046 0.000 0.739 85 E HN 0.395 nan 8.360 nan 0.000 0.456 86 M N -1.064 118.545 119.600 0.016 0.000 2.193 86 M HA -0.057 4.420 4.480 -0.004 0.000 0.265 86 M C 1.937 178.220 176.300 -0.029 0.000 1.071 86 M CA 0.887 56.104 55.300 -0.139 0.000 1.140 86 M CB -0.320 31.940 32.600 -0.568 0.000 1.369 86 M HN 0.023 nan 8.290 nan 0.000 0.423 87 L N 1.161 122.437 121.223 0.089 0.000 2.042 87 L HA -0.095 4.243 4.340 -0.004 0.000 0.210 87 L C 2.843 179.785 176.870 0.119 0.000 1.076 87 L CA 1.877 56.806 54.840 0.149 0.000 0.749 87 L CB -1.250 40.852 42.059 0.071 0.000 0.893 87 L HN 0.399 nan 8.230 nan 0.000 0.432 88 R N -1.463 119.077 120.500 0.067 0.000 2.096 88 R HA -0.145 4.193 4.340 -0.004 0.000 0.235 88 R C 2.588 178.934 176.300 0.077 0.000 1.127 88 R CA 1.374 57.506 56.100 0.054 0.000 0.968 88 R CB -0.190 30.126 30.300 0.026 0.000 0.861 88 R HN 0.319 nan 8.270 nan 0.000 0.440 89 S N 0.497 116.256 115.700 0.097 0.000 2.356 89 S HA -0.149 4.319 4.470 -0.004 0.000 0.223 89 S C 1.287 175.951 174.600 0.105 0.000 1.032 89 S CA 1.581 59.846 58.200 0.107 0.000 1.005 89 S CB -0.216 63.073 63.200 0.147 0.000 0.867 89 S HN 0.312 nan 8.310 nan 0.000 0.449 90 D N 1.040 121.539 120.400 0.164 0.000 2.149 90 D HA -0.105 4.533 4.640 -0.004 0.000 0.198 90 D C 1.885 178.260 176.300 0.125 0.000 0.990 90 D CA 1.006 55.067 54.000 0.102 0.000 0.839 90 D CB -0.470 40.498 40.800 0.279 0.000 0.948 90 D HN 0.389 nan 8.370 nan 0.000 0.460 91 L N 0.877 122.190 121.223 0.151 0.000 2.056 91 L HA 0.004 4.342 4.340 -0.004 0.000 0.207 91 L C 2.138 179.067 176.870 0.098 0.000 1.078 91 L CA 1.781 56.704 54.840 0.140 0.000 0.749 91 L CB -0.758 41.368 42.059 0.113 0.000 0.901 91 L HN -0.043 nan 8.230 nan 0.000 0.433 92 A N -0.601 122.262 122.820 0.072 0.000 1.978 92 A HA -0.199 4.119 4.320 -0.004 0.000 0.220 92 A C 2.223 179.836 177.584 0.048 0.000 1.170 92 A CA 2.023 54.092 52.037 0.053 0.000 0.636 92 A CB -0.918 18.107 19.000 0.041 0.000 0.810 92 A HN 0.499 nan 8.150 nan 0.000 0.448 93 L N -0.313 120.935 121.223 0.041 0.000 2.068 93 L HA -0.041 4.297 4.340 -0.004 0.000 0.204 93 L C 2.232 179.135 176.870 0.055 0.000 1.076 93 L CA 1.946 56.799 54.840 0.022 0.000 0.753 93 L CB -0.641 41.398 42.059 -0.033 0.000 0.910 93 L HN 0.364 nan 8.230 nan 0.000 0.439 94 E N -0.425 119.833 120.200 0.096 0.000 2.085 94 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 94 E C 2.183 178.854 176.600 0.118 0.000 0.994 94 E CA 1.049 57.542 56.400 0.155 0.000 0.801 94 E CB -0.307 29.539 29.700 0.244 0.000 0.743 94 E HN 0.296 nan 8.360 nan 0.000 0.453 95 L N 1.765 123.046 121.223 0.096 0.000 2.046 95 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 95 L C 1.851 178.755 176.870 0.057 0.000 1.077 95 L CA 1.686 56.570 54.840 0.073 0.000 0.747 95 L CB -0.866 41.230 42.059 0.062 0.000 0.896 95 L HN 0.015 nan 8.230 nan 0.000 0.432 96 D N -0.985 119.445 120.400 0.051 0.000 2.178 96 D HA -0.092 4.546 4.640 -0.004 0.000 0.202 96 D C 2.098 178.424 176.300 0.043 0.000 0.974 96 D CA 1.307 55.331 54.000 0.040 0.000 0.841 96 D CB -0.140 40.678 40.800 0.030 0.000 0.953 96 D HN 0.391 nan 8.370 nan 0.000 0.478 97 G N 0.462 109.295 108.800 0.056 0.000 2.448 97 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.218 97 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.218 97 G C 1.647 176.582 174.900 0.058 0.000 1.135 97 G CA 0.812 45.948 45.100 0.061 0.000 0.784 97 G HN 0.349 nan 8.290 nan 0.000 0.543 98 A N 0.751 123.608 122.820 0.061 0.000 1.897 98 A HA 0.099 4.416 4.320 -0.004 0.000 0.215 98 A C 2.154 179.756 177.584 0.031 0.000 1.181 98 A CA 1.914 53.980 52.037 0.048 0.000 0.620 98 A CB -0.363 18.669 19.000 0.054 0.000 0.821 98 A HN 0.345 nan 8.150 nan 0.000 0.443 99 K N 0.137 120.556 120.400 0.032 0.000 2.020 99 K HA -0.225 4.093 4.320 -0.004 0.000 0.212 99 K C 1.817 178.429 176.600 0.019 0.000 1.050 99 K CA 2.056 58.358 56.287 0.025 0.000 0.929 99 K CB -0.340 32.177 32.500 0.028 0.000 0.714 99 K HN 0.671 nan 8.250 nan 0.000 0.443 100 N N 0.286 119.002 118.700 0.027 0.000 2.120 100 N HA -0.163 4.575 4.740 -0.004 0.000 0.188 100 N C 1.905 177.407 175.510 -0.014 0.000 1.024 100 N CA 1.042 54.111 53.050 0.031 0.000 0.852 100 N CB -0.081 38.432 38.487 0.044 0.000 1.003 100 N HN 0.104 nan 8.380 nan 0.000 0.424 101 L N 0.961 122.180 121.223 -0.006 0.000 2.046 101 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 101 L C 2.490 179.328 176.870 -0.054 0.000 1.077 101 L CA 1.233 56.059 54.840 -0.022 0.000 0.747 101 L CB -0.203 41.862 42.059 0.010 0.000 0.896 101 L HN 0.159 nan 8.230 nan 0.000 0.432 102 R N -0.518 119.962 120.500 -0.033 0.000 2.083 102 R HA -0.218 4.120 4.340 -0.004 0.000 0.237 102 R C 2.250 178.510 176.300 -0.068 0.000 1.137 102 R CA 1.676 57.756 56.100 -0.035 0.000 0.951 102 R CB -0.331 29.963 30.300 -0.011 0.000 0.851 102 R HN 0.383 nan 8.270 nan 0.000 0.434 103 E N 0.331 120.483 120.200 -0.080 0.000 2.038 103 E HA -0.223 4.124 4.350 -0.004 0.000 0.195 103 E C 1.959 178.365 176.600 -0.325 0.000 1.000 103 E CA 1.347 57.679 56.400 -0.113 0.000 0.803 103 E CB -0.043 29.641 29.700 -0.027 0.000 0.750 103 E HN 0.381 nan 8.360 nan 0.000 0.448 104 A N 0.981 123.468 122.820 -0.555 0.000 1.877 104 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 104 A C 2.170 179.553 177.584 -0.334 0.000 1.186 104 A CA 1.318 52.845 52.037 -0.851 0.000 0.620 104 A CB -0.667 17.968 19.000 -0.607 0.000 0.822 104 A HN 0.299 nan 8.150 nan 0.000 0.443 105 I N -0.126 120.337 120.570 -0.178 0.000 2.151 105 I HA -0.263 3.904 4.170 -0.004 0.000 0.243 105 I C 2.690 178.760 176.117 -0.078 0.000 1.080 105 I CA 1.301 62.548 61.300 -0.088 0.000 1.339 105 I CB -0.558 37.412 38.000 -0.050 0.000 1.039 105 I HN 0.406 nan 8.210 nan 0.000 0.409 106 G N -0.417 108.339 108.800 -0.072 0.000 2.440 106 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.218 106 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.218 106 G C 1.623 176.495 174.900 -0.046 0.000 1.154 106 G CA 0.911 45.985 45.100 -0.043 0.000 0.767 106 G HN 0.403 nan 8.290 nan 0.000 0.552 107 Y N 1.823 122.029 120.300 -0.157 0.000 2.184 107 Y HA 0.202 4.750 4.550 -0.004 0.000 0.290 107 Y C 2.914 178.750 175.900 -0.107 0.000 1.129 107 Y CA 1.014 59.053 58.100 -0.102 0.000 1.144 107 Y CB -0.478 37.952 38.460 -0.050 0.000 0.995 107 Y HN 0.250 nan 8.280 nan 0.000 0.513 108 A N 0.364 123.079 122.820 -0.176 0.000 1.884 108 A HA -0.338 3.980 4.320 -0.004 0.000 0.219 108 A C 2.221 179.568 177.584 -0.395 0.000 1.197 108 A CA 2.337 54.230 52.037 -0.241 0.000 0.637 108 A CB -1.362 17.580 19.000 -0.096 0.000 0.827 108 A HN 0.672 nan 8.150 nan 0.000 0.450 109 D N -0.297 119.924 120.400 -0.300 0.000 2.123 109 D HA -0.161 4.476 4.640 -0.004 0.000 0.196 109 D C 2.192 178.203 176.300 -0.481 0.000 0.992 109 D CA 2.015 55.824 54.000 -0.319 0.000 0.833 109 D CB 0.010 40.759 40.800 -0.086 0.000 0.954 109 D HN 0.562 nan 8.370 nan 0.000 0.455 110 S N -0.013 115.422 115.700 -0.441 0.000 2.461 110 S HA -0.089 4.378 4.470 -0.004 0.000 0.228 110 S C 2.009 176.280 174.600 -0.548 0.000 1.005 110 S CA 0.881 58.816 58.200 -0.442 0.000 0.942 110 S CB -0.180 62.861 63.200 -0.265 0.000 0.776 110 S HN 0.209 nan 8.310 nan 0.000 0.514 111 V N -2.059 117.478 119.914 -0.629 0.000 3.577 111 V HA 0.422 4.540 4.120 -0.004 0.000 0.294 111 V C 0.441 176.355 176.094 -0.300 0.000 1.317 111 V CA 0.108 62.165 62.300 -0.405 0.000 1.169 111 V CB -2.140 29.448 31.823 -0.391 0.000 1.011 111 V HN 0.586 nan 8.190 nan 0.000 0.426 112 H N -1.089 117.665 119.070 -0.527 0.000 3.211 112 H HA -0.164 4.389 4.556 -0.004 0.000 0.240 112 H C 0.576 175.434 175.328 -0.782 0.000 1.148 112 H CA 1.150 56.713 56.048 -0.809 0.000 1.160 112 H CB -1.543 28.049 29.762 -0.283 0.000 1.232 112 H HN 0.631 nan 8.280 nan 0.000 0.321 113 D N 0.278 120.395 120.400 -0.472 0.000 2.608 113 D HA 0.024 4.662 4.640 -0.004 0.000 0.224 113 D C 0.620 176.796 176.300 -0.206 0.000 1.123 113 D CA -0.026 53.839 54.000 -0.226 0.000 1.030 113 D CB -0.395 40.345 40.800 -0.101 0.000 1.093 113 D HN 0.387 nan 8.370 nan 0.000 0.497 114 Y N 0.683 121.003 120.300 0.034 0.000 2.352 114 Y HA -0.136 4.412 4.550 -0.004 0.000 0.292 114 Y C 2.314 178.230 175.900 0.027 0.000 1.136 114 Y CA 0.711 58.824 58.100 0.020 0.000 1.227 114 Y CB -0.414 38.064 38.460 0.029 0.000 0.991 114 Y HN 0.312 nan 8.280 nan 0.000 0.545 115 V N -1.854 118.161 119.914 0.169 0.000 2.535 115 V HA -0.144 3.974 4.120 -0.004 0.000 0.246 115 V C 2.011 178.160 176.094 0.091 0.000 1.045 115 V CA 2.043 64.415 62.300 0.120 0.000 1.058 115 V CB -0.552 31.335 31.823 0.107 0.000 0.689 115 V HN 0.305 nan 8.190 nan 0.000 0.461 116 S N 0.492 116.248 115.700 0.093 0.000 2.370 116 S HA -0.247 4.221 4.470 -0.004 0.000 0.226 116 S C 2.015 176.653 174.600 0.064 0.000 1.033 116 S CA 2.248 60.501 58.200 0.088 0.000 1.011 116 S CB -0.589 62.668 63.200 0.095 0.000 0.852 116 S HN 0.753 nan 8.310 nan 0.000 0.457 117 R N 1.163 121.691 120.500 0.048 0.000 2.083 117 R HA -0.173 4.165 4.340 -0.004 0.000 0.237 117 R C 1.970 178.296 176.300 0.044 0.000 1.137 117 R CA 2.010 58.133 56.100 0.038 0.000 0.951 117 R CB -0.484 29.846 30.300 0.049 0.000 0.851 117 R HN 0.328 nan 8.270 nan 0.000 0.434 118 D N -0.109 120.327 120.400 0.059 0.000 2.097 118 D HA -0.230 4.408 4.640 -0.004 0.000 0.195 118 D C 2.023 178.328 176.300 0.008 0.000 0.989 118 D CA 1.734 55.756 54.000 0.038 0.000 0.827 118 D CB -0.048 40.779 40.800 0.046 0.000 0.966 118 D HN 0.292 nan 8.370 nan 0.000 0.456 119 M N -0.518 119.085 119.600 0.005 0.000 2.117 119 M HA -0.183 4.294 4.480 -0.004 0.000 0.262 119 M C 1.893 178.159 176.300 -0.056 0.000 1.065 119 M CA 1.331 56.610 55.300 -0.035 0.000 1.114 119 M CB -0.141 32.436 32.600 -0.038 0.000 1.361 119 M HN 0.103 nan 8.290 nan 0.000 0.408 120 M N 0.214 119.810 119.600 -0.007 0.000 2.117 120 M HA -0.197 4.281 4.480 -0.004 0.000 0.262 120 M C 2.103 178.387 176.300 -0.026 0.000 1.065 120 M CA 1.627 56.931 55.300 0.007 0.000 1.114 120 M CB -0.580 32.052 32.600 0.052 0.000 1.361 120 M HN 0.345 nan 8.290 nan 0.000 0.408 121 I N 0.033 120.593 120.570 -0.018 0.000 2.179 121 I HA -0.271 3.897 4.170 -0.004 0.000 0.242 121 I C 2.462 178.556 176.117 -0.038 0.000 1.088 121 I CA 1.107 62.394 61.300 -0.021 0.000 1.357 121 I CB -0.417 37.579 38.000 -0.007 0.000 1.051 121 I HN 0.251 nan 8.210 nan 0.000 0.409 122 E N 0.761 120.934 120.200 -0.045 0.000 2.085 122 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 122 E C 2.241 178.785 176.600 -0.093 0.000 0.994 122 E CA 1.326 57.695 56.400 -0.052 0.000 0.801 122 E CB -0.343 29.332 29.700 -0.042 0.000 0.743 122 E HN 0.530 nan 8.360 nan 0.000 0.453 123 I N 0.568 121.038 120.570 -0.167 0.000 2.179 123 I HA -0.279 3.889 4.170 -0.004 0.000 0.242 123 I C 2.472 178.454 176.117 -0.226 0.000 1.088 123 I CA 0.732 61.825 61.300 -0.345 0.000 1.357 123 I CB -0.261 37.457 38.000 -0.470 0.000 1.051 123 I HN 0.100 nan 8.210 nan 0.000 0.409 124 L N 1.062 122.216 121.223 -0.115 0.000 2.083 124 L HA -0.210 4.128 4.340 -0.004 0.000 0.209 124 L C 2.606 179.446 176.870 -0.049 0.000 1.083 124 L CA 1.724 56.530 54.840 -0.057 0.000 0.752 124 L CB -0.681 41.362 42.059 -0.026 0.000 0.899 124 L HN 0.100 nan 8.230 nan 0.000 0.433 125 R N -0.567 119.903 120.500 -0.050 0.000 2.091 125 R HA -0.187 4.151 4.340 -0.004 0.000 0.238 125 R C 1.834 178.100 176.300 -0.057 0.000 1.136 125 R CA 1.962 58.041 56.100 -0.036 0.000 0.959 125 R CB -0.328 29.957 30.300 -0.025 0.000 0.856 125 R HN 0.428 nan 8.270 nan 0.000 0.437 126 D N 0.356 120.708 120.400 -0.079 0.000 2.117 126 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 126 D C 1.875 177.968 176.300 -0.344 0.000 0.987 126 D CA 1.040 54.955 54.000 -0.141 0.000 0.829 126 D CB -0.161 40.657 40.800 0.030 0.000 0.961 126 D HN 0.273 nan 8.370 nan 0.000 0.460 127 E N 0.714 120.802 120.200 -0.188 0.000 2.051 127 E HA -0.182 4.165 4.350 -0.004 0.000 0.192 127 E C 2.071 178.663 176.600 -0.013 0.000 0.991 127 E CA 0.689 57.037 56.400 -0.088 0.000 0.799 127 E CB -0.328 29.407 29.700 0.058 0.000 0.748 127 E HN 0.393 nan 8.360 nan 0.000 0.449 128 E N 0.269 120.467 120.200 -0.004 0.000 2.097 128 E HA -0.152 4.196 4.350 -0.004 0.000 0.196 128 E C 2.077 178.712 176.600 0.058 0.000 1.000 128 E CA 1.470 57.893 56.400 0.038 0.000 0.804 128 E CB -0.476 29.236 29.700 0.020 0.000 0.740 128 E HN 0.307 nan 8.360 nan 0.000 0.454 129 G N -0.662 108.142 108.800 0.006 0.000 2.446 129 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.217 129 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.217 129 G C 1.105 176.117 174.900 0.187 0.000 1.168 129 G CA 1.413 46.546 45.100 0.056 0.000 0.771 129 G HN 0.433 nan 8.290 nan 0.000 0.551 130 H N -0.033 119.146 119.070 0.182 0.000 2.353 130 H HA 0.032 4.586 4.556 -0.004 0.000 0.300 130 H C 2.646 178.154 175.328 0.300 0.000 1.090 130 H CA 0.712 56.907 56.048 0.244 0.000 1.327 130 H CB 0.015 29.924 29.762 0.245 0.000 1.383 130 H HN 0.312 nan 8.280 nan 0.000 0.508 131 I N 0.709 121.482 120.570 0.338 0.000 2.127 131 I HA -0.297 3.871 4.170 -0.004 0.000 0.241 131 I C 2.419 178.667 176.117 0.219 0.000 1.075 131 I CA 1.434 62.882 61.300 0.248 0.000 1.334 131 I CB -0.185 37.915 38.000 0.166 0.000 1.040 131 I HN 0.268 nan 8.210 nan 0.000 0.405 132 D N -0.059 120.461 120.400 0.200 0.000 2.133 132 D HA -0.290 4.348 4.640 -0.004 0.000 0.192 132 D C 1.878 178.303 176.300 0.208 0.000 1.001 132 D CA 1.527 55.630 54.000 0.171 0.000 0.844 132 D CB -0.252 40.644 40.800 0.160 0.000 0.944 132 D HN 0.434 nan 8.370 nan 0.000 0.447 133 W N 0.356 121.725 121.300 0.116 0.000 2.379 133 W HA -0.121 4.538 4.660 -0.002 0.000 0.307 133 W C 2.064 178.650 176.519 0.112 0.000 1.200 133 W CA 0.723 58.134 57.345 0.110 0.000 1.297 133 W CB -0.480 29.054 29.460 0.123 0.000 1.140 133 W HN -0.036 nan 8.180 nan 0.000 0.507 134 L N 1.094 122.442 121.223 0.209 0.000 2.013 134 L HA -0.238 4.100 4.340 -0.004 0.000 0.212 134 L C 2.255 179.053 176.870 -0.121 0.000 1.073 134 L CA 2.175 57.008 54.840 -0.012 0.000 0.753 134 L CB -1.785 40.401 42.059 0.212 0.000 0.890 134 L HN 0.178 nan 8.230 nan 0.000 0.432 135 E N -1.194 118.992 120.200 -0.025 0.000 2.085 135 E HA -0.194 4.154 4.350 -0.004 0.000 0.194 135 E C 1.974 178.511 176.600 -0.105 0.000 0.994 135 E CA 1.820 58.194 56.400 -0.044 0.000 0.801 135 E CB -0.073 29.632 29.700 0.007 0.000 0.743 135 E HN 0.500 nan 8.360 nan 0.000 0.453 136 T N 1.246 115.721 114.554 -0.131 0.000 2.708 136 T HA -0.141 4.206 4.350 -0.004 0.000 0.266 136 T C 1.581 176.149 174.700 -0.221 0.000 1.037 136 T CA 1.060 63.073 62.100 -0.145 0.000 1.146 136 T CB -0.135 68.665 68.868 -0.115 0.000 0.865 136 T HN 0.093 nan 8.240 nan 0.000 0.435 137 E N 1.239 121.194 120.200 -0.408 0.000 2.051 137 E HA -0.001 4.346 4.350 -0.004 0.000 0.192 137 E C 2.364 178.764 176.600 -0.334 0.000 0.991 137 E CA 0.703 56.880 56.400 -0.373 0.000 0.799 137 E CB -0.592 28.727 29.700 -0.634 0.000 0.748 137 E HN 0.443 nan 8.360 nan 0.000 0.449 138 L N 1.199 122.248 121.223 -0.291 0.000 2.079 138 L HA -0.215 4.122 4.340 -0.004 0.000 0.210 138 L C 1.879 178.628 176.870 -0.201 0.000 1.081 138 L CA 1.182 55.877 54.840 -0.241 0.000 0.752 138 L CB -0.303 41.666 42.059 -0.150 0.000 0.896 138 L HN 0.021 nan 8.230 nan 0.000 0.433 139 D N -0.315 119.995 120.400 -0.151 0.000 2.194 139 D HA -0.079 4.558 4.640 -0.004 0.000 0.204 139 D C 2.377 178.618 176.300 -0.099 0.000 0.964 139 D CA 0.811 54.749 54.000 -0.105 0.000 0.846 139 D CB 0.005 40.764 40.800 -0.068 0.000 0.962 139 D HN 0.254 nan 8.370 nan 0.000 0.490 140 L N 0.473 121.636 121.223 -0.101 0.000 2.083 140 L HA -0.098 4.240 4.340 -0.004 0.000 0.209 140 L C 2.388 179.217 176.870 -0.068 0.000 1.083 140 L CA 0.648 55.473 54.840 -0.026 0.000 0.752 140 L CB -0.259 41.855 42.059 0.093 0.000 0.899 140 L HN 0.012 nan 8.230 nan 0.000 0.433 141 I N -0.605 119.789 120.570 -0.293 0.000 2.264 141 I HA -0.300 3.868 4.170 -0.004 0.000 0.248 141 I C 2.586 178.606 176.117 -0.161 0.000 1.111 141 I CA 1.086 62.162 61.300 -0.373 0.000 1.382 141 I CB -0.300 37.344 38.000 -0.593 0.000 1.060 141 I HN 0.399 nan 8.210 nan 0.000 0.418 142 Q N 0.789 120.513 119.800 -0.127 0.000 2.137 142 Q HA -0.087 4.250 4.340 -0.004 0.000 0.198 142 Q C 2.136 178.109 176.000 -0.046 0.000 0.960 142 Q CA 1.110 56.867 55.803 -0.077 0.000 0.847 142 Q CB -0.198 28.500 28.738 -0.067 0.000 0.915 142 Q HN 0.544 nan 8.270 nan 0.000 0.448 143 K N 0.755 121.133 120.400 -0.037 0.000 2.062 143 K HA 0.003 4.321 4.320 -0.004 0.000 0.205 143 K C 2.117 178.715 176.600 -0.004 0.000 1.051 143 K CA 1.342 57.619 56.287 -0.017 0.000 0.941 143 K CB -0.070 32.423 32.500 -0.010 0.000 0.719 143 K HN 0.287 nan 8.250 nan 0.000 0.440 144 M N -1.070 118.536 119.600 0.010 0.000 2.441 144 M HA 0.250 4.728 4.480 -0.004 0.000 0.244 144 M C 0.303 176.619 176.300 0.026 0.000 1.122 144 M CA 0.437 55.753 55.300 0.026 0.000 1.041 144 M CB 0.703 33.334 32.600 0.053 0.000 1.438 144 M HN 0.073 nan 8.290 nan 0.000 0.484 145 G N 1.815 110.620 108.800 0.008 0.000 2.733 145 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.686 145 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.686 145 G C -0.330 174.583 174.900 0.022 0.000 1.373 145 G CA -0.256 44.844 45.100 0.000 0.000 0.838 145 G HN 0.378 nan 8.290 nan 0.000 0.588 146 L N 0.645 121.869 121.223 0.001 0.000 2.017 146 L HA -0.006 4.331 4.340 -0.004 0.000 0.208 146 L C 2.886 179.799 176.870 0.073 0.000 1.073 146 L CA 3.080 57.933 54.840 0.021 0.000 0.745 146 L CB -0.915 41.133 42.059 -0.019 0.000 0.894 146 L HN 0.813 nan 8.230 nan 0.000 0.432 147 Q N -0.371 119.449 119.800 0.034 0.000 2.045 147 Q HA -0.275 4.062 4.340 -0.004 0.000 0.206 147 Q C 2.106 178.129 176.000 0.040 0.000 0.991 147 Q CA 2.387 58.206 55.803 0.027 0.000 0.851 147 Q CB -0.455 28.288 28.738 0.007 0.000 0.911 147 Q HN 0.689 nan 8.270 nan 0.000 0.418 148 N N -0.643 118.084 118.700 0.045 0.000 2.166 148 N HA -0.191 4.547 4.740 -0.004 0.000 0.186 148 N C 1.676 177.216 175.510 0.051 0.000 1.019 148 N CA 0.756 53.828 53.050 0.037 0.000 0.856 148 N CB -0.129 38.378 38.487 0.034 0.000 0.993 148 N HN 0.229 nan 8.380 nan 0.000 0.426 149 Y N 1.553 121.834 120.300 -0.033 0.000 2.145 149 Y HA -0.192 4.355 4.550 -0.005 0.000 0.286 149 Y C 2.001 177.879 175.900 -0.037 0.000 1.145 149 Y CA 1.181 59.256 58.100 -0.040 0.000 1.148 149 Y CB -0.281 38.148 38.460 -0.052 0.000 0.981 149 Y HN -0.029 nan 8.280 nan 0.000 0.507 150 L N 0.945 122.226 121.223 0.097 0.000 2.042 150 L HA -0.285 4.053 4.340 -0.004 0.000 0.210 150 L C 2.626 179.459 176.870 -0.063 0.000 1.076 150 L CA 2.186 57.034 54.840 0.013 0.000 0.749 150 L CB -1.621 40.468 42.059 0.050 0.000 0.893 150 L HN 0.458 nan 8.230 nan 0.000 0.432 151 Q N -0.721 119.051 119.800 -0.046 0.000 2.124 151 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 151 Q C 1.968 177.916 176.000 -0.085 0.000 0.977 151 Q CA 1.695 57.469 55.803 -0.048 0.000 0.850 151 Q CB -0.030 28.691 28.738 -0.029 0.000 0.901 151 Q HN 0.484 nan 8.270 nan 0.000 0.429 152 A N 0.237 122.973 122.820 -0.139 0.000 2.216 152 A HA -0.106 4.211 4.320 -0.004 0.000 0.214 152 A C 1.528 178.990 177.584 -0.205 0.000 1.160 152 A CA 0.798 52.733 52.037 -0.171 0.000 0.725 152 A CB -0.016 18.856 19.000 -0.213 0.000 0.784 152 A HN 0.410 nan 8.150 nan 0.000 0.472 153 Q N -0.923 118.746 119.800 -0.219 0.000 2.282 153 Q HA 0.284 4.622 4.340 -0.004 0.000 0.206 153 Q C 1.540 177.493 176.000 -0.078 0.000 0.878 153 Q CA 0.089 55.787 55.803 -0.176 0.000 0.944 153 Q CB -0.102 28.502 28.738 -0.223 0.000 1.100 153 Q HN 0.735 nan 8.270 nan 0.000 0.509 154 I N 0.629 121.164 120.570 -0.057 0.000 2.315 154 I HA -0.192 3.976 4.170 -0.004 0.000 0.248 154 I C 0.654 176.759 176.117 -0.019 0.000 1.117 154 I CA 1.064 62.351 61.300 -0.021 0.000 1.404 154 I CB 0.252 38.242 38.000 -0.016 0.000 1.071 154 I HN 0.053 nan 8.210 nan 0.000 0.419 155 R N 1.198 121.679 120.500 -0.031 0.000 2.598 155 R HA 0.265 4.603 4.340 -0.004 0.000 0.279 155 R C -0.004 176.277 176.300 -0.031 0.000 0.984 155 R CA -0.618 55.467 56.100 -0.026 0.000 0.999 155 R CB 0.957 31.242 30.300 -0.025 0.000 1.114 155 R HN 0.140 nan 8.270 nan 0.000 0.493 156 E N 0.000 120.183 120.200 -0.029 0.000 2.725 156 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 156 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 156 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440