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 3e1m_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 QAQIREEG 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 0.000 176.096 176.300 -0.340 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 1 M CB 0.000 32.346 32.600 -0.424 0.000 1.302 2 K N 2.622 122.916 120.400 -0.177 0.000 2.402 2 K HA 0.350 4.668 4.320 -0.004 0.000 0.285 2 K C 0.252 176.786 176.600 -0.111 0.000 1.054 2 K CA 0.434 56.646 56.287 -0.126 0.000 1.001 2 K CB 0.755 33.212 32.500 -0.071 0.000 0.946 2 K HN 0.806 nan 8.250 nan 0.000 0.473 3 G N 2.091 110.828 108.800 -0.104 0.000 2.537 3 G HA2 0.010 3.968 3.960 -0.004 0.000 0.297 3 G HA3 0.010 3.968 3.960 -0.004 0.000 0.297 3 G C -0.733 174.162 174.900 -0.009 0.000 1.310 3 G CA -0.451 44.617 45.100 -0.053 0.000 1.027 3 G HN 0.684 nan 8.290 nan 0.000 0.505 4 D N -0.904 119.513 120.400 0.028 0.000 2.308 4 D HA 0.115 4.753 4.640 -0.004 0.000 0.251 4 D C 1.371 177.713 176.300 0.069 0.000 1.127 4 D CA -0.182 53.854 54.000 0.060 0.000 0.876 4 D CB 1.248 42.108 40.800 0.099 0.000 1.176 4 D HN 0.167 nan 8.370 nan 0.000 0.446 5 T N 3.784 118.364 114.554 0.043 0.000 2.665 5 T HA -0.213 4.135 4.350 -0.004 0.000 0.268 5 T C 1.762 176.461 174.700 -0.001 0.000 1.035 5 T CA 1.337 63.444 62.100 0.011 0.000 1.151 5 T CB -0.012 68.850 68.868 -0.010 0.000 0.862 5 T HN 0.489 nan 8.240 nan 0.000 0.438 6 K N 0.566 120.971 120.400 0.008 0.000 2.148 6 K HA -0.043 4.275 4.320 -0.004 0.000 0.204 6 K C 2.167 178.783 176.600 0.027 0.000 1.050 6 K CA 0.652 56.871 56.287 -0.113 0.000 0.942 6 K CB -0.212 32.110 32.500 -0.297 0.000 0.724 6 K HN 0.137 nan 8.250 nan 0.000 0.446 7 V N 1.528 121.590 119.914 0.245 0.000 2.295 7 V HA -0.279 3.838 4.120 -0.004 0.000 0.246 7 V C 2.186 178.383 176.094 0.173 0.000 1.049 7 V CA 1.853 64.330 62.300 0.295 0.000 1.024 7 V CB -0.354 31.614 31.823 0.241 0.000 0.648 7 V HN 0.330 nan 8.190 nan 0.000 0.447 8 I N 0.278 120.904 120.570 0.093 0.000 2.264 8 I HA -0.258 3.910 4.170 -0.004 0.000 0.248 8 I C 2.473 178.597 176.117 0.011 0.000 1.111 8 I CA 1.462 62.792 61.300 0.050 0.000 1.382 8 I CB -0.569 37.444 38.000 0.022 0.000 1.060 8 I HN 0.375 nan 8.210 nan 0.000 0.418 9 N N 0.253 118.929 118.700 -0.040 0.000 2.084 9 N HA -0.214 4.524 4.740 -0.004 0.000 0.190 9 N C 1.930 177.362 175.510 -0.129 0.000 1.030 9 N CA 1.631 54.607 53.050 -0.124 0.000 0.849 9 N CB -0.302 38.043 38.487 -0.236 0.000 1.012 9 N HN 0.294 nan 8.380 nan 0.000 0.423 10 Y N 1.126 121.370 120.300 -0.093 0.000 2.145 10 Y HA -0.117 4.431 4.550 -0.004 0.000 0.286 10 Y C 2.211 178.031 175.900 -0.132 0.000 1.145 10 Y CA 0.654 58.695 58.100 -0.099 0.000 1.148 10 Y CB -0.654 37.770 38.460 -0.061 0.000 0.981 10 Y HN -0.017 nan 8.280 nan 0.000 0.507 11 L N 0.324 121.596 121.223 0.080 0.000 2.043 11 L HA -0.280 4.058 4.340 -0.004 0.000 0.212 11 L C 2.102 178.861 176.870 -0.186 0.000 1.075 11 L CA 1.654 56.456 54.840 -0.064 0.000 0.752 11 L CB -1.298 40.810 42.059 0.082 0.000 0.891 11 L HN 0.280 nan 8.230 nan 0.000 0.432 12 N N -0.415 118.233 118.700 -0.086 0.000 2.188 12 N HA -0.207 4.530 4.740 -0.004 0.000 0.184 12 N C 1.900 177.339 175.510 -0.118 0.000 1.018 12 N CA 1.150 54.146 53.050 -0.089 0.000 0.858 12 N CB -0.025 38.429 38.487 -0.056 0.000 0.989 12 N HN 0.405 nan 8.380 nan 0.000 0.426 13 K N 1.104 121.439 120.400 -0.107 0.000 2.057 13 K HA -0.030 4.287 4.320 -0.004 0.000 0.207 13 K C 2.129 178.658 176.600 -0.118 0.000 1.049 13 K CA 0.768 57.002 56.287 -0.087 0.000 0.931 13 K CB -0.114 32.353 32.500 -0.055 0.000 0.714 13 K HN 0.055 nan 8.250 nan 0.000 0.440 14 L N 0.893 121.988 121.223 -0.213 0.000 2.017 14 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 14 L C 2.531 179.156 176.870 -0.408 0.000 1.073 14 L CA 0.665 55.295 54.840 -0.349 0.000 0.745 14 L CB -0.619 41.084 42.059 -0.593 0.000 0.894 14 L HN 0.284 nan 8.230 nan 0.000 0.432 15 L N 0.567 121.478 121.223 -0.520 0.000 2.043 15 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 15 L C 2.314 179.163 176.870 -0.036 0.000 1.075 15 L CA 2.247 56.988 54.840 -0.166 0.000 0.752 15 L CB -1.207 40.808 42.059 -0.073 0.000 0.891 15 L HN 0.162 nan 8.230 nan 0.000 0.432 16 G N -0.790 107.971 108.800 -0.064 0.000 2.418 16 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.217 16 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.217 16 G C 1.439 176.338 174.900 -0.003 0.000 1.158 16 G CA 0.828 45.911 45.100 -0.027 0.000 0.771 16 G HN 0.489 nan 8.290 nan 0.000 0.545 17 N N 0.808 119.506 118.700 -0.002 0.000 2.120 17 N HA -0.072 4.666 4.740 -0.004 0.000 0.188 17 N C 2.141 177.698 175.510 0.079 0.000 1.024 17 N CA 1.030 54.101 53.050 0.034 0.000 0.852 17 N CB -0.262 38.252 38.487 0.045 0.000 1.003 17 N HN 0.250 nan 8.380 nan 0.000 0.424 18 E N 1.297 121.566 120.200 0.116 0.000 2.085 18 E HA -0.116 4.231 4.350 -0.004 0.000 0.194 18 E C 2.024 178.696 176.600 0.121 0.000 0.994 18 E CA 0.623 57.133 56.400 0.183 0.000 0.801 18 E CB -0.367 29.495 29.700 0.270 0.000 0.743 18 E HN 0.474 nan 8.360 nan 0.000 0.453 19 L N -0.548 120.721 121.223 0.077 0.000 2.492 19 L HA 0.133 4.470 4.340 -0.004 0.000 0.223 19 L C 2.317 179.202 176.870 0.025 0.000 1.132 19 L CA 0.706 55.574 54.840 0.046 0.000 0.850 19 L CB -0.955 41.122 42.059 0.029 0.000 0.966 19 L HN -0.049 nan 8.230 nan 0.000 0.454 20 V N 1.170 121.097 119.914 0.021 0.000 2.379 20 V HA -0.106 4.012 4.120 -0.004 0.000 0.245 20 V C 2.855 178.944 176.094 -0.008 0.000 1.044 20 V CA 1.735 64.033 62.300 -0.004 0.000 1.036 20 V CB -0.475 31.338 31.823 -0.016 0.000 0.664 20 V HN 0.430 nan 8.190 nan 0.000 0.453 21 A N 0.509 123.347 122.820 0.030 0.000 1.883 21 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 21 A C 2.200 179.875 177.584 0.152 0.000 1.186 21 A CA 2.340 54.407 52.037 0.050 0.000 0.624 21 A CB -0.792 18.317 19.000 0.181 0.000 0.822 21 A HN 0.646 nan 8.150 nan 0.000 0.444 22 I N -0.042 120.609 120.570 0.136 0.000 2.151 22 I HA -0.356 3.812 4.170 -0.004 0.000 0.243 22 I C 2.318 178.504 176.117 0.116 0.000 1.080 22 I CA 1.983 63.352 61.300 0.116 0.000 1.339 22 I CB -0.614 37.408 38.000 0.036 0.000 1.039 22 I HN 0.488 nan 8.210 nan 0.000 0.409 23 N N -0.084 118.643 118.700 0.045 0.000 2.171 23 N HA -0.231 4.506 4.740 -0.004 0.000 0.184 23 N C 1.903 177.417 175.510 0.006 0.000 1.021 23 N CA 0.772 53.839 53.050 0.029 0.000 0.854 23 N CB -0.076 38.400 38.487 -0.018 0.000 0.994 23 N HN 0.415 nan 8.380 nan 0.000 0.426 24 Q N 0.138 119.883 119.800 -0.092 0.000 2.079 24 Q HA -0.163 4.175 4.340 -0.004 0.000 0.200 24 Q C 1.418 177.234 176.000 -0.308 0.000 0.974 24 Q CA 1.285 56.906 55.803 -0.304 0.000 0.840 24 Q CB -0.030 28.493 28.738 -0.358 0.000 0.898 24 Q HN 0.372 nan 8.270 nan 0.000 0.430 25 Y N -0.546 119.705 120.300 -0.082 0.000 2.242 25 Y HA -0.176 4.371 4.550 -0.004 0.000 0.291 25 Y C 1.864 177.789 175.900 0.042 0.000 1.137 25 Y CA 1.161 59.267 58.100 0.010 0.000 1.181 25 Y CB -0.423 38.042 38.460 0.009 0.000 0.989 25 Y HN 0.230 nan 8.280 nan 0.000 0.527 26 F N -0.634 119.379 119.950 0.106 0.000 2.113 26 F HA -0.191 4.334 4.527 -0.003 0.000 0.297 26 F C 2.347 178.166 175.800 0.032 0.000 1.103 26 F CA 1.134 59.179 58.000 0.075 0.000 1.248 26 F CB -0.486 38.536 39.000 0.038 0.000 0.999 26 F HN -0.036 nan 8.300 nan 0.000 0.475 27 L N -0.419 120.890 121.223 0.143 0.000 1.989 27 L HA -0.315 4.023 4.340 -0.004 0.000 0.211 27 L C 2.450 179.256 176.870 -0.107 0.000 1.071 27 L CA 2.053 56.891 54.840 -0.002 0.000 0.749 27 L CB -0.813 41.216 42.059 -0.049 0.000 0.890 27 L HN 0.267 nan 8.230 nan 0.000 0.431 28 H N -0.922 118.045 119.070 -0.172 0.000 2.319 28 H HA -0.225 4.329 4.556 -0.003 0.000 0.297 28 H C 2.256 177.285 175.328 -0.500 0.000 1.097 28 H CA 1.024 56.837 56.048 -0.391 0.000 1.285 28 H CB 0.012 29.660 29.762 -0.191 0.000 1.368 28 H HN 0.549 nan 8.280 nan 0.000 0.495 29 A N 1.252 124.048 122.820 -0.039 0.000 1.883 29 A HA -0.187 4.130 4.320 -0.004 0.000 0.217 29 A C 2.235 179.749 177.584 -0.117 0.000 1.186 29 A CA 1.485 53.536 52.037 0.023 0.000 0.624 29 A CB -0.194 18.773 19.000 -0.055 0.000 0.822 29 A HN 0.284 nan 8.150 nan 0.000 0.444 30 R N -1.198 119.145 120.500 -0.262 0.000 2.240 30 R HA 0.176 4.513 4.340 -0.004 0.000 0.203 30 R C 1.946 178.070 176.300 -0.292 0.000 1.011 30 R CA 0.711 56.663 56.100 -0.246 0.000 1.007 30 R CB -0.455 29.708 30.300 -0.228 0.000 0.911 30 R HN 0.616 nan 8.270 nan 0.000 0.468 31 M N -0.412 118.925 119.600 -0.439 0.000 2.098 31 M HA -0.045 4.432 4.480 -0.004 0.000 0.262 31 M C 1.817 177.628 176.300 -0.815 0.000 1.072 31 M CA 1.818 56.655 55.300 -0.772 0.000 1.133 31 M CB -0.332 31.725 32.600 -0.905 0.000 1.344 31 M HN 0.008 nan 8.290 nan 0.000 0.414 32 F N 0.563 120.306 119.950 -0.345 0.000 2.126 32 F HA -0.310 4.215 4.527 -0.004 0.000 0.299 32 F C 2.577 178.354 175.800 -0.040 0.000 1.096 32 F CA 1.289 59.254 58.000 -0.059 0.000 1.255 32 F CB -0.438 38.600 39.000 0.064 0.000 0.997 32 F HN 0.140 nan 8.300 nan 0.000 0.479 33 K N 1.018 121.467 120.400 0.080 0.000 2.057 33 K HA -0.239 4.079 4.320 -0.004 0.000 0.207 33 K C 1.979 178.583 176.600 0.006 0.000 1.049 33 K CA 1.682 57.985 56.287 0.026 0.000 0.931 33 K CB -0.439 32.031 32.500 -0.050 0.000 0.714 33 K HN 0.125 nan 8.250 nan 0.000 0.440 34 N N -0.101 118.544 118.700 -0.093 0.000 2.069 34 N HA -0.180 4.558 4.740 -0.004 0.000 0.191 34 N C 1.134 176.696 175.510 0.087 0.000 1.031 34 N CA 1.411 54.416 53.050 -0.075 0.000 0.852 34 N CB -0.146 38.213 38.487 -0.214 0.000 1.018 34 N HN 0.390 nan 8.380 nan 0.000 0.423 35 W N 0.460 121.807 121.300 0.078 0.000 2.961 35 W HA 0.194 4.854 4.660 -0.000 0.000 0.240 35 W C 1.550 178.109 176.519 0.067 0.000 1.305 35 W CA 1.022 58.416 57.345 0.082 0.000 1.465 35 W CB -1.183 28.353 29.460 0.127 0.000 1.135 35 W HN 0.365 nan 8.180 nan 0.000 0.688 36 G N -0.092 108.857 108.800 0.249 0.000 2.159 36 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.256 36 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.256 36 G C 0.035 175.012 174.900 0.128 0.000 0.977 36 G CA -0.199 44.990 45.100 0.148 0.000 0.652 36 G HN 0.042 nan 8.290 nan 0.000 0.531 37 L N 0.885 122.219 121.223 0.186 0.000 2.437 37 L HA 0.390 4.727 4.340 -0.004 0.000 0.243 37 L C 1.790 178.698 176.870 0.064 0.000 1.346 37 L CA 0.395 55.300 54.840 0.109 0.000 1.233 37 L CB 0.102 42.253 42.059 0.153 0.000 1.436 37 L HN 0.239 nan 8.230 nan 0.000 0.416 38 K N 0.272 120.695 120.400 0.039 0.000 2.127 38 K HA -0.198 4.120 4.320 -0.004 0.000 0.208 38 K C 2.231 178.833 176.600 0.004 0.000 1.047 38 K CA 1.379 57.677 56.287 0.018 0.000 0.927 38 K CB 0.038 32.538 32.500 0.001 0.000 0.716 38 K HN 0.260 nan 8.250 nan 0.000 0.450 39 R N -0.110 120.380 120.500 -0.017 0.000 2.119 39 R HA -0.039 4.298 4.340 -0.004 0.000 0.222 39 R C 1.728 178.027 176.300 -0.001 0.000 1.088 39 R CA 0.841 56.929 56.100 -0.020 0.000 0.984 39 R CB -0.131 30.145 30.300 -0.041 0.000 0.884 39 R HN 0.155 nan 8.270 nan 0.000 0.447 40 L N 1.280 122.479 121.223 -0.039 0.000 2.179 40 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 40 L C 2.027 178.967 176.870 0.117 0.000 1.096 40 L CA 1.566 56.364 54.840 -0.071 0.000 0.779 40 L CB -1.142 40.554 42.059 -0.604 0.000 0.922 40 L HN 0.229 nan 8.230 nan 0.000 0.443 41 N N -0.418 118.374 118.700 0.153 0.000 2.084 41 N HA -0.205 4.533 4.740 -0.004 0.000 0.190 41 N C 1.482 177.049 175.510 0.095 0.000 1.030 41 N CA 1.647 54.800 53.050 0.172 0.000 0.849 41 N CB -0.020 38.520 38.487 0.088 0.000 1.012 41 N HN 0.193 nan 8.380 nan 0.000 0.423 42 D N -0.291 120.131 120.400 0.037 0.000 2.104 42 D HA -0.128 4.509 4.640 -0.004 0.000 0.194 42 D C 2.003 178.323 176.300 0.034 0.000 0.994 42 D CA 0.960 54.977 54.000 0.029 0.000 0.830 42 D CB -0.521 40.270 40.800 -0.014 0.000 0.959 42 D HN 0.158 nan 8.370 nan 0.000 0.452 43 V N 0.358 120.241 119.914 -0.052 0.000 2.379 43 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 43 V C 2.371 178.319 176.094 -0.243 0.000 1.044 43 V CA 1.577 63.728 62.300 -0.247 0.000 1.036 43 V CB -0.218 31.305 31.823 -0.501 0.000 0.664 43 V HN 0.079 nan 8.190 nan 0.000 0.453 44 E N -0.792 119.369 120.200 -0.064 0.000 2.106 44 E HA -0.238 4.110 4.350 -0.004 0.000 0.192 44 E C 2.028 178.613 176.600 -0.026 0.000 0.984 44 E CA 1.307 57.723 56.400 0.027 0.000 0.806 44 E CB -0.366 29.570 29.700 0.394 0.000 0.750 44 E HN 0.673 nan 8.360 nan 0.000 0.458 45 Y N 0.111 120.361 120.300 -0.084 0.000 2.128 45 Y HA -0.290 4.258 4.550 -0.004 0.000 0.284 45 Y C 2.294 178.138 175.900 -0.094 0.000 1.154 45 Y CA 2.519 60.554 58.100 -0.108 0.000 1.149 45 Y CB -0.666 37.728 38.460 -0.109 0.000 0.976 45 Y HN 0.325 nan 8.280 nan 0.000 0.505 46 H N -0.217 118.753 119.070 -0.166 0.000 2.421 46 H HA -0.110 4.443 4.556 -0.004 0.000 0.298 46 H C 1.876 176.966 175.328 -0.397 0.000 1.087 46 H CA 2.189 58.079 56.048 -0.263 0.000 1.330 46 H CB -0.096 29.563 29.762 -0.172 0.000 1.388 46 H HN 0.522 nan 8.280 nan 0.000 0.526 47 E N -0.476 119.385 120.200 -0.564 0.000 2.152 47 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 47 E C 2.323 178.434 176.600 -0.816 0.000 0.983 47 E CA 0.695 56.561 56.400 -0.891 0.000 0.818 47 E CB -0.034 28.907 29.700 -1.265 0.000 0.758 47 E HN 0.370 nan 8.360 nan 0.000 0.467 48 S N 0.750 116.109 115.700 -0.568 0.000 2.365 48 S HA -0.157 4.310 4.470 -0.004 0.000 0.225 48 S C 1.951 176.365 174.600 -0.309 0.000 1.039 48 S CA 0.884 58.928 58.200 -0.261 0.000 1.033 48 S CB -0.061 63.125 63.200 -0.024 0.000 0.887 48 S HN 0.130 nan 8.310 nan 0.000 0.447 49 I N 1.917 122.207 120.570 -0.466 0.000 2.226 49 I HA -0.128 4.039 4.170 -0.004 0.000 0.245 49 I C 2.087 177.970 176.117 -0.390 0.000 1.100 49 I CA 1.376 62.431 61.300 -0.408 0.000 1.374 49 I CB -1.749 35.988 38.000 -0.439 0.000 1.057 49 I HN 0.245 nan 8.210 nan 0.000 0.413 50 D N 0.760 120.850 120.400 -0.518 0.000 2.104 50 D HA -0.191 4.447 4.640 -0.004 0.000 0.194 50 D C 2.126 178.095 176.300 -0.552 0.000 0.994 50 D CA 1.134 54.829 54.000 -0.509 0.000 0.830 50 D CB -0.058 40.494 40.800 -0.414 0.000 0.959 50 D HN 0.173 nan 8.370 nan 0.000 0.452 51 E N -0.272 119.720 120.200 -0.347 0.000 2.118 51 E HA -0.128 4.219 4.350 -0.004 0.000 0.195 51 E C 2.173 178.733 176.600 -0.066 0.000 0.992 51 E CA 0.599 56.929 56.400 -0.117 0.000 0.804 51 E CB -0.277 29.446 29.700 0.039 0.000 0.741 51 E HN 0.427 nan 8.360 nan 0.000 0.458 52 M N 0.159 119.685 119.600 -0.123 0.000 2.117 52 M HA -0.150 4.328 4.480 -0.004 0.000 0.262 52 M C 1.990 178.250 176.300 -0.067 0.000 1.065 52 M CA 1.389 56.644 55.300 -0.076 0.000 1.114 52 M CB -0.159 32.377 32.600 -0.108 0.000 1.361 52 M HN -0.036 nan 8.290 nan 0.000 0.408 53 K N -0.582 119.733 120.400 -0.142 0.000 2.097 53 K HA -0.170 4.147 4.320 -0.004 0.000 0.206 53 K C 1.690 178.279 176.600 -0.018 0.000 1.049 53 K CA 1.522 57.747 56.287 -0.104 0.000 0.933 53 K CB -0.530 31.878 32.500 -0.153 0.000 0.717 53 K HN 0.588 nan 8.250 nan 0.000 0.442 54 H N 0.404 119.438 119.070 -0.061 0.000 2.290 54 H HA -0.113 4.441 4.556 -0.004 0.000 0.298 54 H C 2.311 177.589 175.328 -0.083 0.000 1.087 54 H CA 0.828 56.810 56.048 -0.109 0.000 1.291 54 H CB -0.024 29.742 29.762 0.007 0.000 1.369 54 H HN 0.287 nan 8.280 nan 0.000 0.492 55 A N 1.050 123.993 122.820 0.205 0.000 1.883 55 A HA -0.273 4.045 4.320 -0.004 0.000 0.217 55 A C 2.061 179.726 177.584 0.136 0.000 1.186 55 A CA 2.054 54.226 52.037 0.225 0.000 0.624 55 A CB -0.575 18.513 19.000 0.147 0.000 0.822 55 A HN 0.419 nan 8.150 nan 0.000 0.444 56 D N -0.645 119.790 120.400 0.059 0.000 2.116 56 D HA -0.176 4.462 4.640 -0.004 0.000 0.193 56 D C 2.168 178.479 176.300 0.019 0.000 0.998 56 D CA 1.510 55.529 54.000 0.031 0.000 0.836 56 D CB -0.228 40.573 40.800 0.001 0.000 0.951 56 D HN 0.466 nan 8.370 nan 0.000 0.449 57 R N -1.236 119.240 120.500 -0.040 0.000 2.073 57 R HA -0.167 4.171 4.340 -0.004 0.000 0.234 57 R C 2.506 178.768 176.300 -0.064 0.000 1.134 57 R CA 1.370 57.409 56.100 -0.101 0.000 0.952 57 R CB -0.477 29.703 30.300 -0.200 0.000 0.850 57 R HN 0.322 nan 8.270 nan 0.000 0.433 58 Y N 0.802 121.138 120.300 0.059 0.000 2.128 58 Y HA -0.206 4.341 4.550 -0.004 0.000 0.284 58 Y C 2.198 178.133 175.900 0.058 0.000 1.154 58 Y CA 1.097 59.232 58.100 0.058 0.000 1.149 58 Y CB -0.541 37.952 38.460 0.056 0.000 0.976 58 Y HN 0.013 nan 8.280 nan 0.000 0.505 59 I N -0.074 120.621 120.570 0.207 0.000 2.163 59 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 59 I C 2.223 178.408 176.117 0.114 0.000 1.085 59 I CA 1.671 63.051 61.300 0.133 0.000 1.347 59 I CB -0.404 37.652 38.000 0.094 0.000 1.044 59 I HN 0.283 nan 8.210 nan 0.000 0.408 60 E N 0.094 120.352 120.200 0.096 0.000 2.150 60 E HA -0.239 4.108 4.350 -0.004 0.000 0.193 60 E C 2.194 178.878 176.600 0.141 0.000 0.985 60 E CA 0.750 57.204 56.400 0.090 0.000 0.814 60 E CB -0.027 29.701 29.700 0.047 0.000 0.752 60 E HN 0.256 nan 8.360 nan 0.000 0.466 61 R N 1.316 121.906 120.500 0.150 0.000 2.062 61 R HA -0.030 4.308 4.340 -0.004 0.000 0.229 61 R C 2.098 178.529 176.300 0.218 0.000 1.128 61 R CA 1.015 57.241 56.100 0.210 0.000 0.960 61 R CB -0.472 29.936 30.300 0.180 0.000 0.855 61 R HN 0.090 nan 8.270 nan 0.000 0.432 62 I N 0.342 121.014 120.570 0.170 0.000 2.151 62 I HA -0.294 3.874 4.170 -0.004 0.000 0.243 62 I C 1.718 177.889 176.117 0.090 0.000 1.080 62 I CA 0.901 62.271 61.300 0.117 0.000 1.339 62 I CB -0.329 37.730 38.000 0.098 0.000 1.039 62 I HN 0.182 nan 8.210 nan 0.000 0.409 63 L N -0.050 121.238 121.223 0.110 0.000 2.046 63 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 63 L C 2.309 179.249 176.870 0.117 0.000 1.077 63 L CA 1.811 56.707 54.840 0.093 0.000 0.747 63 L CB -1.259 40.858 42.059 0.097 0.000 0.896 63 L HN 0.222 nan 8.230 nan 0.000 0.432 64 F N -0.086 119.884 119.950 0.033 0.000 2.186 64 F HA -0.155 4.370 4.527 -0.004 0.000 0.299 64 F C 1.996 177.814 175.800 0.030 0.000 1.090 64 F CA 1.339 59.357 58.000 0.029 0.000 1.307 64 F CB -0.294 38.723 39.000 0.029 0.000 1.019 64 F HN -0.012 nan 8.300 nan 0.000 0.489 65 L N 0.466 121.575 121.223 -0.190 0.000 2.610 65 L HA -0.002 4.336 4.340 -0.004 0.000 0.232 65 L C 0.407 177.171 176.870 -0.176 0.000 1.149 65 L CA 0.792 55.470 54.840 -0.271 0.000 0.872 65 L CB -0.853 41.163 42.059 -0.071 0.000 0.992 65 L HN 0.238 nan 8.230 nan 0.000 0.447 66 E N -0.891 119.237 120.200 -0.120 0.000 2.759 66 E HA -0.151 4.196 4.350 -0.004 0.000 0.280 66 E C 0.596 177.174 176.600 -0.036 0.000 1.009 66 E CA 0.244 56.601 56.400 -0.071 0.000 0.849 66 E CB -1.673 27.970 29.700 -0.095 0.000 1.415 66 E HN 0.612 nan 8.360 nan 0.000 0.412 67 G N -0.133 108.658 108.800 -0.016 0.000 2.552 67 G HA2 0.614 4.572 3.960 -0.004 0.000 0.318 67 G HA3 0.614 4.572 3.960 -0.004 0.000 0.318 67 G C -0.725 174.178 174.900 0.005 0.000 1.240 67 G CA -0.797 44.300 45.100 -0.005 0.000 1.002 67 G HN -0.019 nan 8.290 nan 0.000 0.493 68 L N 1.638 122.861 121.223 0.001 0.000 2.264 68 L HA 0.388 4.726 4.340 -0.004 0.000 0.287 68 L C -2.038 174.837 176.870 0.008 0.000 1.039 68 L CA -2.411 52.432 54.840 0.004 0.000 0.829 68 L CB 0.933 42.990 42.059 -0.004 0.000 1.211 68 L HN 0.213 nan 8.230 nan 0.000 0.427 69 P HA 0.094 nan 4.420 nan 0.000 0.267 69 P C -0.413 176.893 177.300 0.010 0.000 1.205 69 P CA -0.090 63.024 63.100 0.023 0.000 0.765 69 P CB 0.492 32.217 31.700 0.041 0.000 0.828 70 N N 3.272 121.973 118.700 0.001 0.000 2.501 70 N HA 0.176 4.914 4.740 -0.004 0.000 0.245 70 N C -0.444 175.063 175.510 -0.005 0.000 0.974 70 N CA -0.274 52.772 53.050 -0.007 0.000 0.941 70 N CB 0.089 38.565 38.487 -0.019 0.000 1.122 70 N HN 0.100 nan 8.380 nan 0.000 0.507 71 L N 2.407 123.629 121.223 -0.002 0.000 2.728 71 L HA 0.315 4.653 4.340 -0.004 0.000 0.238 71 L C 1.958 178.823 176.870 -0.008 0.000 1.143 71 L CA 0.078 54.917 54.840 -0.002 0.000 0.937 71 L CB 0.168 42.229 42.059 0.003 0.000 1.225 71 L HN 0.482 nan 8.230 nan 0.000 0.507 72 Q N 0.186 119.980 119.800 -0.011 0.000 2.062 72 Q HA 0.013 4.351 4.340 -0.004 0.000 0.196 72 Q C -0.030 175.961 176.000 -0.015 0.000 0.967 72 Q CA 1.060 56.855 55.803 -0.013 0.000 0.832 72 Q CB 0.227 28.957 28.738 -0.014 0.000 0.899 72 Q HN 0.398 nan 8.270 nan 0.000 0.442 73 D N 0.676 121.066 120.400 -0.017 0.000 2.264 73 D HA 0.258 4.895 4.640 -0.004 0.000 0.250 73 D C -0.521 175.768 176.300 -0.017 0.000 1.113 73 D CA -0.245 53.744 54.000 -0.018 0.000 0.871 73 D CB 1.336 42.122 40.800 -0.022 0.000 1.167 73 D HN -0.031 nan 8.370 nan 0.000 0.447 74 L N 1.958 123.171 121.223 -0.017 0.000 2.356 74 L HA 0.491 4.829 4.340 -0.004 0.000 0.277 74 L C 0.620 177.480 176.870 -0.017 0.000 0.996 74 L CA -0.373 54.457 54.840 -0.016 0.000 0.822 74 L CB 1.765 43.814 42.059 -0.017 0.000 1.256 74 L HN 0.422 nan 8.230 nan 0.000 0.413 75 G N 2.727 111.517 108.800 -0.016 0.000 2.712 75 G HA2 0.059 4.017 3.960 -0.004 0.000 0.258 75 G HA3 0.059 4.017 3.960 -0.004 0.000 0.258 75 G C -0.382 174.508 174.900 -0.017 0.000 1.241 75 G CA -0.594 44.496 45.100 -0.016 0.000 0.923 75 G HN 0.609 nan 8.290 nan 0.000 0.548 76 K N -0.020 120.371 120.400 -0.015 0.000 2.402 76 K HA 0.078 4.396 4.320 -0.004 0.000 0.285 76 K C -0.398 176.188 176.600 -0.023 0.000 1.054 76 K CA -0.411 55.867 56.287 -0.016 0.000 1.001 76 K CB 0.327 32.821 32.500 -0.010 0.000 0.946 76 K HN 0.049 nan 8.250 nan 0.000 0.473 77 L N 3.990 125.194 121.223 -0.030 0.000 2.367 77 L HA 0.086 4.424 4.340 -0.004 0.000 0.275 77 L C 0.338 177.189 176.870 -0.032 0.000 1.129 77 L CA 0.323 55.134 54.840 -0.048 0.000 0.839 77 L CB 0.406 42.431 42.059 -0.057 0.000 1.133 77 L HN 0.501 nan 8.230 nan 0.000 0.453 78 N N 3.876 122.559 118.700 -0.029 0.000 2.564 78 N HA 0.338 5.076 4.740 -0.004 0.000 0.248 78 N C -1.140 174.396 175.510 0.043 0.000 0.986 78 N CA -0.350 52.705 53.050 0.009 0.000 0.921 78 N CB 0.474 38.973 38.487 0.020 0.000 1.136 78 N HN 0.329 nan 8.380 nan 0.000 0.509 79 I N 1.922 122.528 120.570 0.060 0.000 2.353 79 I HA 0.477 4.645 4.170 -0.004 0.000 0.293 79 I C 1.268 177.503 176.117 0.197 0.000 0.992 79 I CA -0.292 61.100 61.300 0.154 0.000 1.268 79 I CB 1.574 39.606 38.000 0.054 0.000 1.387 79 I HN 0.540 nan 8.210 nan 0.000 0.478 80 G N 3.824 112.785 108.800 0.269 0.000 2.557 80 G HA2 0.343 4.300 3.960 -0.004 0.000 0.292 80 G HA3 0.343 4.300 3.960 -0.004 0.000 0.292 80 G C 0.289 175.265 174.900 0.126 0.000 1.237 80 G CA -0.214 44.958 45.100 0.120 0.000 0.978 80 G HN 0.690 nan 8.290 nan 0.000 0.498 81 E N -1.265 119.009 120.200 0.123 0.000 2.431 81 E HA 0.135 4.482 4.350 -0.004 0.000 0.200 81 E C -0.449 176.289 176.600 0.230 0.000 0.995 81 E CA 0.316 56.819 56.400 0.172 0.000 0.915 81 E CB 0.535 30.303 29.700 0.114 0.000 0.930 81 E HN 0.718 nan 8.360 nan 0.000 0.496 82 D N -2.242 118.255 120.400 0.161 0.000 2.581 82 D HA 0.164 4.801 4.640 -0.004 0.000 0.232 82 D C 0.839 177.252 176.300 0.188 0.000 1.143 82 D CA -0.800 53.267 54.000 0.112 0.000 0.881 82 D CB 1.413 42.209 40.800 -0.007 0.000 1.500 82 D HN -0.291 nan 8.370 nan 0.000 0.458 83 V N 0.269 120.335 119.914 0.253 0.000 2.233 83 V HA -0.344 3.774 4.120 -0.004 0.000 0.252 83 V C 2.325 178.519 176.094 0.167 0.000 1.063 83 V CA 2.506 65.024 62.300 0.363 0.000 1.032 83 V CB -0.819 31.178 31.823 0.291 0.000 0.645 83 V HN 0.785 nan 8.190 nan 0.000 0.446 84 E N -0.284 119.942 120.200 0.043 0.000 2.023 84 E HA -0.309 4.038 4.350 -0.004 0.000 0.196 84 E C 2.365 178.970 176.600 0.008 0.000 1.003 84 E CA 1.782 58.168 56.400 -0.023 0.000 0.809 84 E CB -0.204 29.459 29.700 -0.063 0.000 0.755 84 E HN 0.715 nan 8.360 nan 0.000 0.449 85 E N 0.036 120.249 120.200 0.021 0.000 2.130 85 E HA -0.248 4.100 4.350 -0.004 0.000 0.196 85 E C 2.275 178.891 176.600 0.027 0.000 0.998 85 E CA 2.073 58.489 56.400 0.027 0.000 0.806 85 E CB -0.128 29.594 29.700 0.037 0.000 0.738 85 E HN 0.410 nan 8.360 nan 0.000 0.459 86 M N -0.762 118.837 119.600 -0.002 0.000 2.156 86 M HA -0.084 4.394 4.480 -0.004 0.000 0.264 86 M C 1.969 178.243 176.300 -0.043 0.000 1.067 86 M CA 0.907 56.101 55.300 -0.177 0.000 1.131 86 M CB -0.382 31.800 32.600 -0.697 0.000 1.368 86 M HN 0.055 nan 8.290 nan 0.000 0.416 87 L N 1.017 122.285 121.223 0.074 0.000 2.046 87 L HA -0.061 4.276 4.340 -0.004 0.000 0.208 87 L C 2.793 179.714 176.870 0.086 0.000 1.077 87 L CA 1.815 56.732 54.840 0.127 0.000 0.747 87 L CB -1.327 40.772 42.059 0.066 0.000 0.896 87 L HN 0.385 nan 8.230 nan 0.000 0.432 88 R N -1.389 119.137 120.500 0.043 0.000 2.120 88 R HA -0.145 4.192 4.340 -0.004 0.000 0.234 88 R C 2.589 178.921 176.300 0.053 0.000 1.123 88 R CA 1.367 57.487 56.100 0.033 0.000 0.975 88 R CB -0.150 30.158 30.300 0.012 0.000 0.866 88 R HN 0.306 nan 8.270 nan 0.000 0.446 89 S N 0.368 116.111 115.700 0.071 0.000 2.368 89 S HA -0.132 4.336 4.470 -0.004 0.000 0.224 89 S C 1.235 175.874 174.600 0.066 0.000 1.029 89 S CA 1.467 59.715 58.200 0.080 0.000 0.988 89 S CB -0.144 63.132 63.200 0.126 0.000 0.838 89 S HN 0.306 nan 8.310 nan 0.000 0.462 90 D N 1.206 121.659 120.400 0.088 0.000 2.117 90 D HA -0.085 4.553 4.640 -0.004 0.000 0.197 90 D C 1.926 178.266 176.300 0.066 0.000 0.987 90 D CA 0.887 54.888 54.000 0.002 0.000 0.829 90 D CB -0.568 40.266 40.800 0.057 0.000 0.961 90 D HN 0.366 nan 8.370 nan 0.000 0.460 91 L N 1.220 122.509 121.223 0.109 0.000 2.012 91 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 91 L C 2.156 179.075 176.870 0.083 0.000 1.073 91 L CA 1.983 56.890 54.840 0.112 0.000 0.748 91 L CB -0.875 41.236 42.059 0.087 0.000 0.891 91 L HN -0.021 nan 8.230 nan 0.000 0.431 92 A N -0.896 121.959 122.820 0.058 0.000 1.972 92 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 92 A C 2.244 179.855 177.584 0.044 0.000 1.169 92 A CA 1.890 53.954 52.037 0.045 0.000 0.635 92 A CB -0.916 18.104 19.000 0.034 0.000 0.810 92 A HN 0.516 nan 8.150 nan 0.000 0.446 93 L N -0.423 120.822 121.223 0.037 0.000 2.072 93 L HA -0.069 4.269 4.340 -0.004 0.000 0.205 93 L C 2.236 179.146 176.870 0.066 0.000 1.079 93 L CA 1.914 56.770 54.840 0.027 0.000 0.752 93 L CB -0.460 41.585 42.059 -0.024 0.000 0.906 93 L HN 0.334 nan 8.230 nan 0.000 0.436 94 E N -0.312 119.950 120.200 0.104 0.000 2.058 94 E HA -0.215 4.133 4.350 -0.004 0.000 0.194 94 E C 2.212 178.888 176.600 0.126 0.000 0.997 94 E CA 1.182 57.682 56.400 0.166 0.000 0.801 94 E CB -0.433 29.409 29.700 0.236 0.000 0.746 94 E HN 0.311 nan 8.360 nan 0.000 0.450 95 L N 1.844 123.127 121.223 0.099 0.000 2.042 95 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 95 L C 1.935 178.842 176.870 0.062 0.000 1.076 95 L CA 1.700 56.586 54.840 0.076 0.000 0.749 95 L CB -0.982 41.115 42.059 0.062 0.000 0.893 95 L HN 0.027 nan 8.230 nan 0.000 0.432 96 D N -0.845 119.589 120.400 0.056 0.000 2.117 96 D HA -0.123 4.515 4.640 -0.004 0.000 0.197 96 D C 2.139 178.470 176.300 0.051 0.000 0.987 96 D CA 1.381 55.408 54.000 0.046 0.000 0.829 96 D CB -0.311 40.510 40.800 0.036 0.000 0.961 96 D HN 0.378 nan 8.370 nan 0.000 0.460 97 G N 0.660 109.500 108.800 0.067 0.000 2.422 97 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.218 97 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.218 97 G C 1.698 176.639 174.900 0.068 0.000 1.146 97 G CA 1.204 46.348 45.100 0.075 0.000 0.769 97 G HN 0.392 nan 8.290 nan 0.000 0.547 98 A N 0.799 123.662 122.820 0.071 0.000 1.898 98 A HA 0.025 4.343 4.320 -0.004 0.000 0.216 98 A C 2.283 179.889 177.584 0.037 0.000 1.181 98 A CA 1.910 53.980 52.037 0.055 0.000 0.620 98 A CB -0.351 18.685 19.000 0.060 0.000 0.819 98 A HN 0.370 nan 8.150 nan 0.000 0.442 99 K N -0.071 120.352 120.400 0.038 0.000 2.020 99 K HA -0.222 4.096 4.320 -0.004 0.000 0.212 99 K C 1.827 178.443 176.600 0.026 0.000 1.050 99 K CA 2.012 58.317 56.287 0.031 0.000 0.929 99 K CB -0.427 32.092 32.500 0.033 0.000 0.714 99 K HN 0.653 nan 8.250 nan 0.000 0.443 100 N N 0.724 119.444 118.700 0.034 0.000 2.166 100 N HA -0.149 4.589 4.740 -0.004 0.000 0.186 100 N C 1.921 177.429 175.510 -0.003 0.000 1.019 100 N CA 0.677 53.750 53.050 0.039 0.000 0.856 100 N CB -0.097 38.420 38.487 0.051 0.000 0.993 100 N HN 0.059 nan 8.380 nan 0.000 0.426 101 L N 1.112 122.336 121.223 0.002 0.000 2.017 101 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 101 L C 2.467 179.309 176.870 -0.046 0.000 1.073 101 L CA 1.171 56.002 54.840 -0.015 0.000 0.745 101 L CB -0.205 41.863 42.059 0.015 0.000 0.894 101 L HN 0.162 nan 8.230 nan 0.000 0.432 102 R N -0.428 120.057 120.500 -0.025 0.000 2.091 102 R HA -0.244 4.093 4.340 -0.004 0.000 0.238 102 R C 2.155 178.420 176.300 -0.059 0.000 1.136 102 R CA 1.799 57.882 56.100 -0.029 0.000 0.959 102 R CB -0.518 29.779 30.300 -0.006 0.000 0.856 102 R HN 0.467 nan 8.270 nan 0.000 0.437 103 E N 0.795 120.953 120.200 -0.070 0.000 2.051 103 E HA -0.180 4.167 4.350 -0.004 0.000 0.192 103 E C 2.006 178.423 176.600 -0.304 0.000 0.991 103 E CA 1.198 57.539 56.400 -0.097 0.000 0.799 103 E CB -0.033 29.665 29.700 -0.003 0.000 0.748 103 E HN 0.353 nan 8.360 nan 0.000 0.449 104 A N 0.942 123.457 122.820 -0.509 0.000 1.933 104 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 104 A C 2.152 179.542 177.584 -0.323 0.000 1.175 104 A CA 1.138 52.683 52.037 -0.821 0.000 0.628 104 A CB -0.544 18.091 19.000 -0.608 0.000 0.814 104 A HN 0.323 nan 8.150 nan 0.000 0.444 105 I N -0.385 120.082 120.570 -0.172 0.000 2.226 105 I HA -0.190 3.978 4.170 -0.004 0.000 0.245 105 I C 2.684 178.756 176.117 -0.076 0.000 1.100 105 I CA 1.164 62.414 61.300 -0.084 0.000 1.374 105 I CB -0.480 37.493 38.000 -0.044 0.000 1.057 105 I HN 0.393 nan 8.210 nan 0.000 0.413 106 G N -0.348 108.410 108.800 -0.070 0.000 2.422 106 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.218 106 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.218 106 G C 1.629 176.492 174.900 -0.061 0.000 1.146 106 G CA 0.671 45.743 45.100 -0.047 0.000 0.769 106 G HN 0.374 nan 8.290 nan 0.000 0.547 107 Y N 1.915 122.119 120.300 -0.160 0.000 2.163 107 Y HA 0.095 4.643 4.550 -0.004 0.000 0.288 107 Y C 2.924 178.750 175.900 -0.123 0.000 1.136 107 Y CA 1.271 59.301 58.100 -0.116 0.000 1.147 107 Y CB -0.406 38.010 38.460 -0.074 0.000 0.987 107 Y HN 0.244 nan 8.280 nan 0.000 0.509 108 A N 0.041 122.763 122.820 -0.162 0.000 1.917 108 A HA -0.324 3.993 4.320 -0.004 0.000 0.219 108 A C 1.943 179.294 177.584 -0.388 0.000 1.182 108 A CA 2.355 54.258 52.037 -0.223 0.000 0.633 108 A CB -1.294 17.654 19.000 -0.088 0.000 0.819 108 A HN 0.654 nan 8.150 nan 0.000 0.448 109 D N -0.449 119.774 120.400 -0.294 0.000 2.144 109 D HA -0.144 4.494 4.640 -0.004 0.000 0.199 109 D C 2.177 178.204 176.300 -0.453 0.000 0.984 109 D CA 1.869 55.699 54.000 -0.284 0.000 0.834 109 D CB 0.003 40.765 40.800 -0.062 0.000 0.955 109 D HN 0.526 nan 8.370 nan 0.000 0.465 110 S N -0.605 114.817 115.700 -0.463 0.000 2.496 110 S HA -0.072 4.396 4.470 -0.004 0.000 0.224 110 S C 1.805 176.008 174.600 -0.661 0.000 0.996 110 S CA 0.648 58.552 58.200 -0.493 0.000 0.927 110 S CB -0.036 62.972 63.200 -0.320 0.000 0.774 110 S HN 0.250 nan 8.310 nan 0.000 0.524 111 V N -1.916 117.568 119.914 -0.716 0.000 3.514 111 V HA 0.430 4.547 4.120 -0.004 0.000 0.301 111 V C 0.349 176.204 176.094 -0.398 0.000 1.346 111 V CA -0.015 61.982 62.300 -0.506 0.000 1.156 111 V CB -2.153 29.435 31.823 -0.391 0.000 1.029 111 V HN 0.586 nan 8.190 nan 0.000 0.428 112 H N -1.076 117.684 119.070 -0.516 0.000 3.080 112 H HA -0.162 4.392 4.556 -0.004 0.000 0.254 112 H C 0.446 175.294 175.328 -0.800 0.000 1.179 112 H CA 1.076 56.630 56.048 -0.823 0.000 1.144 112 H CB -1.611 27.984 29.762 -0.278 0.000 1.261 112 H HN 0.636 nan 8.280 nan 0.000 0.333 113 D N 0.208 120.305 120.400 -0.504 0.000 2.619 113 D HA 0.050 4.688 4.640 -0.004 0.000 0.224 113 D C 0.632 176.801 176.300 -0.219 0.000 1.133 113 D CA -0.131 53.725 54.000 -0.240 0.000 1.017 113 D CB -0.336 40.406 40.800 -0.097 0.000 1.077 113 D HN 0.362 nan 8.370 nan 0.000 0.503 114 Y N 0.686 121.013 120.300 0.046 0.000 2.274 114 Y HA -0.148 4.399 4.550 -0.004 0.000 0.290 114 Y C 2.344 178.263 175.900 0.033 0.000 1.145 114 Y CA 0.766 58.885 58.100 0.031 0.000 1.203 114 Y CB -0.546 37.937 38.460 0.038 0.000 0.984 114 Y HN 0.304 nan 8.280 nan 0.000 0.533 115 V N -1.534 118.484 119.914 0.174 0.000 2.488 115 V HA -0.174 3.943 4.120 -0.004 0.000 0.246 115 V C 2.042 178.191 176.094 0.091 0.000 1.046 115 V CA 2.167 64.538 62.300 0.119 0.000 1.053 115 V CB -0.581 31.303 31.823 0.102 0.000 0.679 115 V HN 0.346 nan 8.190 nan 0.000 0.458 116 S N 0.453 116.209 115.700 0.093 0.000 2.359 116 S HA -0.255 4.213 4.470 -0.004 0.000 0.224 116 S C 2.024 176.664 174.600 0.066 0.000 1.035 116 S CA 2.244 60.497 58.200 0.089 0.000 1.018 116 S CB -0.589 62.669 63.200 0.097 0.000 0.876 116 S HN 0.758 nan 8.310 nan 0.000 0.448 117 R N 1.183 121.714 120.500 0.051 0.000 2.091 117 R HA -0.174 4.164 4.340 -0.004 0.000 0.238 117 R C 1.961 178.290 176.300 0.048 0.000 1.136 117 R CA 2.000 58.126 56.100 0.043 0.000 0.959 117 R CB -0.441 29.891 30.300 0.053 0.000 0.856 117 R HN 0.402 nan 8.270 nan 0.000 0.437 118 D N -0.140 120.298 120.400 0.064 0.000 2.097 118 D HA -0.222 4.415 4.640 -0.004 0.000 0.197 118 D C 2.092 178.399 176.300 0.012 0.000 0.984 118 D CA 1.625 55.650 54.000 0.042 0.000 0.826 118 D CB -0.059 40.771 40.800 0.049 0.000 0.973 118 D HN 0.298 nan 8.370 nan 0.000 0.460 119 M N -0.401 119.204 119.600 0.009 0.000 2.082 119 M HA -0.222 4.256 4.480 -0.004 0.000 0.258 119 M C 1.908 178.178 176.300 -0.050 0.000 1.069 119 M CA 1.542 56.825 55.300 -0.028 0.000 1.102 119 M CB -0.136 32.447 32.600 -0.028 0.000 1.336 119 M HN 0.136 nan 8.290 nan 0.000 0.404 120 M N -0.131 119.466 119.600 -0.006 0.000 2.229 120 M HA -0.139 4.338 4.480 -0.004 0.000 0.264 120 M C 2.028 178.313 176.300 -0.026 0.000 1.063 120 M CA 1.380 56.681 55.300 0.002 0.000 1.114 120 M CB -0.442 32.189 32.600 0.052 0.000 1.387 120 M HN 0.351 nan 8.290 nan 0.000 0.420 121 I N 0.034 120.595 120.570 -0.015 0.000 2.286 121 I HA -0.255 3.912 4.170 -0.004 0.000 0.248 121 I C 2.317 178.415 176.117 -0.032 0.000 1.115 121 I CA 1.286 62.575 61.300 -0.017 0.000 1.392 121 I CB -0.346 37.653 38.000 -0.003 0.000 1.065 121 I HN 0.341 nan 8.210 nan 0.000 0.418 122 E N 0.901 121.078 120.200 -0.039 0.000 2.051 122 E HA -0.211 4.136 4.350 -0.004 0.000 0.192 122 E C 2.327 178.883 176.600 -0.073 0.000 0.991 122 E CA 1.295 57.670 56.400 -0.042 0.000 0.799 122 E CB -0.034 29.644 29.700 -0.036 0.000 0.748 122 E HN 0.471 nan 8.360 nan 0.000 0.449 123 I N 0.766 121.248 120.570 -0.146 0.000 2.226 123 I HA -0.269 3.898 4.170 -0.004 0.000 0.245 123 I C 2.475 178.470 176.117 -0.204 0.000 1.100 123 I CA 0.519 61.629 61.300 -0.316 0.000 1.374 123 I CB -0.148 37.564 38.000 -0.481 0.000 1.057 123 I HN 0.168 nan 8.210 nan 0.000 0.413 124 L N 1.018 122.178 121.223 -0.105 0.000 2.083 124 L HA -0.196 4.141 4.340 -0.004 0.000 0.209 124 L C 2.586 179.430 176.870 -0.043 0.000 1.083 124 L CA 1.747 56.556 54.840 -0.052 0.000 0.752 124 L CB -0.732 41.314 42.059 -0.023 0.000 0.899 124 L HN 0.100 nan 8.230 nan 0.000 0.433 125 R N -0.665 119.810 120.500 -0.042 0.000 2.096 125 R HA -0.176 4.161 4.340 -0.004 0.000 0.235 125 R C 1.820 178.090 176.300 -0.051 0.000 1.127 125 R CA 1.791 57.874 56.100 -0.029 0.000 0.968 125 R CB -0.250 30.039 30.300 -0.019 0.000 0.861 125 R HN 0.418 nan 8.270 nan 0.000 0.440 126 D N 0.309 120.667 120.400 -0.071 0.000 2.144 126 D HA -0.144 4.493 4.640 -0.004 0.000 0.199 126 D C 1.838 177.923 176.300 -0.359 0.000 0.984 126 D CA 1.021 54.935 54.000 -0.144 0.000 0.834 126 D CB -0.074 40.746 40.800 0.034 0.000 0.955 126 D HN 0.249 nan 8.370 nan 0.000 0.465 127 E N 0.699 120.787 120.200 -0.188 0.000 2.047 127 E HA -0.164 4.184 4.350 -0.004 0.000 0.191 127 E C 2.064 178.660 176.600 -0.006 0.000 0.987 127 E CA 0.609 56.958 56.400 -0.086 0.000 0.799 127 E CB -0.361 29.376 29.700 0.062 0.000 0.752 127 E HN 0.352 nan 8.360 nan 0.000 0.449 128 E N 0.309 120.510 120.200 0.001 0.000 2.097 128 E HA -0.167 4.181 4.350 -0.004 0.000 0.196 128 E C 2.042 178.679 176.600 0.060 0.000 1.000 128 E CA 1.575 57.998 56.400 0.039 0.000 0.804 128 E CB -0.512 29.200 29.700 0.021 0.000 0.740 128 E HN 0.327 nan 8.360 nan 0.000 0.454 129 G N -0.908 107.899 108.800 0.012 0.000 2.421 129 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.216 129 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.216 129 G C 1.090 176.115 174.900 0.209 0.000 1.171 129 G CA 1.295 46.437 45.100 0.071 0.000 0.775 129 G HN 0.419 nan 8.290 nan 0.000 0.543 130 H N 0.055 119.243 119.070 0.197 0.000 2.352 130 H HA -0.005 4.548 4.556 -0.004 0.000 0.299 130 H C 2.641 178.160 175.328 0.318 0.000 1.097 130 H CA 0.864 57.071 56.048 0.266 0.000 1.311 130 H CB -0.000 29.918 29.762 0.260 0.000 1.377 130 H HN 0.310 nan 8.280 nan 0.000 0.504 131 I N 0.605 121.385 120.570 0.351 0.000 2.163 131 I HA -0.280 3.888 4.170 -0.004 0.000 0.243 131 I C 2.402 178.647 176.117 0.213 0.000 1.085 131 I CA 1.493 62.944 61.300 0.251 0.000 1.347 131 I CB -0.176 37.925 38.000 0.168 0.000 1.044 131 I HN 0.268 nan 8.210 nan 0.000 0.408 132 D N -0.025 120.494 120.400 0.197 0.000 2.133 132 D HA -0.281 4.357 4.640 -0.004 0.000 0.195 132 D C 1.911 178.327 176.300 0.194 0.000 0.997 132 D CA 1.398 55.495 54.000 0.162 0.000 0.840 132 D CB -0.222 40.666 40.800 0.147 0.000 0.947 132 D HN 0.408 nan 8.370 nan 0.000 0.452 133 W N 0.453 121.826 121.300 0.121 0.000 2.353 133 W HA -0.161 4.498 4.660 -0.002 0.000 0.319 133 W C 2.018 178.610 176.519 0.122 0.000 1.207 133 W CA 0.945 58.362 57.345 0.120 0.000 1.291 133 W CB -0.575 28.969 29.460 0.141 0.000 1.159 133 W HN -0.029 nan 8.180 nan 0.000 0.478 134 L N 1.139 122.443 121.223 0.134 0.000 1.997 134 L HA -0.268 4.069 4.340 -0.004 0.000 0.216 134 L C 2.296 179.075 176.870 -0.151 0.000 1.074 134 L CA 2.321 57.115 54.840 -0.077 0.000 0.763 134 L CB -1.857 40.301 42.059 0.166 0.000 0.890 134 L HN 0.209 nan 8.230 nan 0.000 0.434 135 E N -1.180 118.995 120.200 -0.043 0.000 2.085 135 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 135 E C 1.960 178.495 176.600 -0.108 0.000 0.994 135 E CA 1.882 58.251 56.400 -0.052 0.000 0.801 135 E CB -0.108 29.592 29.700 -0.000 0.000 0.743 135 E HN 0.530 nan 8.360 nan 0.000 0.453 136 T N 1.275 115.751 114.554 -0.131 0.000 2.708 136 T HA -0.135 4.213 4.350 -0.004 0.000 0.266 136 T C 1.604 176.176 174.700 -0.214 0.000 1.037 136 T CA 1.004 63.020 62.100 -0.140 0.000 1.146 136 T CB -0.148 68.656 68.868 -0.106 0.000 0.865 136 T HN 0.095 nan 8.240 nan 0.000 0.435 137 E N 1.312 121.274 120.200 -0.396 0.000 2.058 137 E HA -0.051 4.296 4.350 -0.004 0.000 0.194 137 E C 2.362 178.761 176.600 -0.335 0.000 0.997 137 E CA 0.831 57.008 56.400 -0.373 0.000 0.801 137 E CB -0.606 28.707 29.700 -0.644 0.000 0.746 137 E HN 0.451 nan 8.360 nan 0.000 0.450 138 L N 1.170 122.216 121.223 -0.294 0.000 2.042 138 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 138 L C 2.067 178.813 176.870 -0.207 0.000 1.076 138 L CA 1.240 55.930 54.840 -0.249 0.000 0.749 138 L CB -0.379 41.585 42.059 -0.159 0.000 0.893 138 L HN 0.016 nan 8.230 nan 0.000 0.432 139 D N -0.075 120.234 120.400 -0.152 0.000 2.144 139 D HA -0.132 4.506 4.640 -0.004 0.000 0.200 139 D C 2.382 178.619 176.300 -0.105 0.000 0.978 139 D CA 1.009 54.944 54.000 -0.107 0.000 0.833 139 D CB -0.102 40.655 40.800 -0.071 0.000 0.961 139 D HN 0.255 nan 8.370 nan 0.000 0.470 140 L N 0.359 121.516 121.223 -0.111 0.000 2.083 140 L HA -0.108 4.230 4.340 -0.004 0.000 0.209 140 L C 2.422 179.242 176.870 -0.084 0.000 1.083 140 L CA 0.589 55.404 54.840 -0.041 0.000 0.752 140 L CB -0.218 41.882 42.059 0.067 0.000 0.899 140 L HN 0.031 nan 8.230 nan 0.000 0.433 141 I N -0.596 119.786 120.570 -0.313 0.000 2.208 141 I HA -0.316 3.852 4.170 -0.004 0.000 0.245 141 I C 2.756 178.768 176.117 -0.175 0.000 1.097 141 I CA 1.296 62.348 61.300 -0.413 0.000 1.363 141 I CB -0.331 37.290 38.000 -0.631 0.000 1.051 141 I HN 0.426 nan 8.210 nan 0.000 0.413 142 Q N 1.479 121.193 119.800 -0.143 0.000 2.123 142 Q HA -0.181 4.156 4.340 -0.004 0.000 0.199 142 Q C 2.055 178.024 176.000 -0.051 0.000 0.966 142 Q CA 1.417 57.168 55.803 -0.087 0.000 0.845 142 Q CB 0.127 28.817 28.738 -0.079 0.000 0.907 142 Q HN 0.493 nan 8.270 nan 0.000 0.439 143 K N 0.336 120.711 120.400 -0.043 0.000 2.031 143 K HA -0.077 4.240 4.320 -0.004 0.000 0.205 143 K C 2.176 178.774 176.600 -0.005 0.000 1.049 143 K CA 1.620 57.895 56.287 -0.019 0.000 0.939 143 K CB -0.134 32.358 32.500 -0.013 0.000 0.717 143 K HN 0.373 nan 8.250 nan 0.000 0.438 144 M N -1.192 118.415 119.600 0.011 0.000 2.465 144 M HA 0.239 4.717 4.480 -0.004 0.000 0.249 144 M C 0.326 176.643 176.300 0.027 0.000 1.130 144 M CA 0.555 55.872 55.300 0.028 0.000 1.067 144 M CB 0.730 33.363 32.600 0.055 0.000 1.394 144 M HN 0.081 nan 8.290 nan 0.000 0.483 145 G N 1.773 110.580 108.800 0.012 0.000 2.699 145 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.686 145 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.686 145 G C -0.413 174.506 174.900 0.032 0.000 1.301 145 G CA -0.286 44.818 45.100 0.006 0.000 0.816 145 G HN 0.342 nan 8.290 nan 0.000 0.595 146 L N 0.387 121.617 121.223 0.011 0.000 2.072 146 L HA 0.077 4.414 4.340 -0.004 0.000 0.205 146 L C 2.814 179.731 176.870 0.078 0.000 1.079 146 L CA 2.925 57.786 54.840 0.034 0.000 0.752 146 L CB -0.785 41.268 42.059 -0.010 0.000 0.906 146 L HN 0.779 nan 8.230 nan 0.000 0.436 147 Q N -0.456 119.366 119.800 0.037 0.000 2.050 147 Q HA -0.230 4.108 4.340 -0.004 0.000 0.202 147 Q C 2.065 178.086 176.000 0.035 0.000 0.980 147 Q CA 2.187 58.006 55.803 0.026 0.000 0.840 147 Q CB -0.344 28.398 28.738 0.006 0.000 0.898 147 Q HN 0.679 nan 8.270 nan 0.000 0.424 148 N N -0.480 118.245 118.700 0.042 0.000 2.188 148 N HA -0.188 4.549 4.740 -0.004 0.000 0.184 148 N C 1.659 177.194 175.510 0.043 0.000 1.018 148 N CA 0.731 53.801 53.050 0.032 0.000 0.858 148 N CB -0.126 38.381 38.487 0.033 0.000 0.989 148 N HN 0.209 nan 8.380 nan 0.000 0.426 149 Y N 1.477 121.757 120.300 -0.034 0.000 2.128 149 Y HA -0.196 4.351 4.550 -0.005 0.000 0.284 149 Y C 1.974 177.851 175.900 -0.038 0.000 1.154 149 Y CA 1.233 59.309 58.100 -0.041 0.000 1.149 149 Y CB -0.261 38.168 38.460 -0.051 0.000 0.976 149 Y HN -0.003 nan 8.280 nan 0.000 0.505 150 L N 0.811 122.059 121.223 0.042 0.000 2.017 150 L HA -0.246 4.092 4.340 -0.004 0.000 0.208 150 L C 2.624 179.438 176.870 -0.092 0.000 1.073 150 L CA 2.125 56.949 54.840 -0.026 0.000 0.745 150 L CB -1.640 40.439 42.059 0.033 0.000 0.894 150 L HN 0.426 nan 8.230 nan 0.000 0.432 151 Q N -0.585 119.179 119.800 -0.060 0.000 2.181 151 Q HA -0.207 4.130 4.340 -0.004 0.000 0.205 151 Q C 1.881 177.824 176.000 -0.095 0.000 0.980 151 Q CA 1.812 57.580 55.803 -0.058 0.000 0.862 151 Q CB -0.022 28.696 28.738 -0.035 0.000 0.905 151 Q HN 0.491 nan 8.270 nan 0.000 0.429 152 A N 0.164 122.892 122.820 -0.153 0.000 2.209 152 A HA -0.099 4.219 4.320 -0.004 0.000 0.212 152 A C 1.478 178.936 177.584 -0.209 0.000 1.158 152 A CA 0.744 52.674 52.037 -0.178 0.000 0.742 152 A CB 0.019 18.891 19.000 -0.213 0.000 0.790 152 A HN 0.413 nan 8.150 nan 0.000 0.472 153 Q N -0.948 118.715 119.800 -0.228 0.000 2.282 153 Q HA 0.297 4.635 4.340 -0.004 0.000 0.206 153 Q C 1.492 177.442 176.000 -0.084 0.000 0.878 153 Q CA 0.052 55.745 55.803 -0.182 0.000 0.944 153 Q CB -0.084 28.510 28.738 -0.240 0.000 1.100 153 Q HN 0.722 nan 8.270 nan 0.000 0.509 154 I N 0.608 121.141 120.570 -0.062 0.000 2.394 154 I HA -0.178 3.990 4.170 -0.004 0.000 0.251 154 I C 0.395 176.500 176.117 -0.020 0.000 1.136 154 I CA 1.028 62.314 61.300 -0.024 0.000 1.425 154 I CB 0.301 38.288 38.000 -0.021 0.000 1.079 154 I HN 0.012 nan 8.210 nan 0.000 0.425 155 R N 1.145 121.626 120.500 -0.032 0.000 2.637 155 R HA 0.250 4.587 4.340 -0.004 0.000 0.291 155 R C -0.408 175.875 176.300 -0.028 0.000 0.963 155 R CA -0.631 55.454 56.100 -0.025 0.000 0.901 155 R CB 1.267 31.553 30.300 -0.023 0.000 1.160 155 R HN 0.101 nan 8.270 nan 0.000 0.457 156 E N 2.183 122.369 120.200 -0.023 0.000 2.360 156 E HA -0.002 4.346 4.350 -0.004 0.000 0.269 156 E C -0.726 175.859 176.600 -0.024 0.000 1.022 156 E CA -0.236 56.149 56.400 -0.025 0.000 0.887 156 E CB 1.046 30.731 29.700 -0.026 0.000 0.990 156 E HN 0.473 nan 8.360 nan 0.000 0.426 157 E N 2.252 122.438 120.200 -0.024 0.000 2.257 157 E HA 0.175 4.523 4.350 -0.004 0.000 0.278 157 E C 0.136 176.721 176.600 -0.024 0.000 1.049 157 E CA -0.347 56.040 56.400 -0.021 0.000 0.876 157 E CB 0.722 30.414 29.700 -0.012 0.000 1.035 157 E HN 0.634 nan 8.360 nan 0.000 0.419 158 G N 0.000 108.788 108.800 -0.020 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 158 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925