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 3e1j_1_L 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 0.000 176.099 176.300 -0.335 0.000 1.140 1 M CA 0.000 55.069 55.300 -0.384 0.000 0.988 1 M CB 0.000 32.320 32.600 -0.466 0.000 1.302 2 K N 2.554 122.848 120.400 -0.178 0.000 2.363 2 K HA 0.357 4.675 4.320 -0.004 0.000 0.289 2 K C 0.260 176.795 176.600 -0.107 0.000 1.063 2 K CA 0.276 56.488 56.287 -0.126 0.000 0.967 2 K CB 0.703 33.160 32.500 -0.073 0.000 0.987 2 K HN 0.809 nan 8.250 nan 0.000 0.473 3 G N 2.266 111.006 108.800 -0.101 0.000 2.588 3 G HA2 -0.028 3.930 3.960 -0.004 0.000 0.281 3 G HA3 -0.028 3.930 3.960 -0.004 0.000 0.281 3 G C -0.574 174.322 174.900 -0.007 0.000 1.236 3 G CA -0.495 44.576 45.100 -0.049 0.000 0.969 3 G HN 0.707 nan 8.290 nan 0.000 0.504 4 D N -0.710 119.706 120.400 0.028 0.000 2.390 4 D HA 0.040 4.678 4.640 -0.004 0.000 0.249 4 D C 1.402 177.746 176.300 0.073 0.000 1.144 4 D CA 0.013 54.051 54.000 0.064 0.000 0.880 4 D CB 0.982 41.845 40.800 0.105 0.000 1.182 4 D HN 0.177 nan 8.370 nan 0.000 0.451 5 T N 3.855 118.438 114.554 0.049 0.000 2.720 5 T HA -0.217 4.131 4.350 -0.004 0.000 0.268 5 T C 1.780 176.484 174.700 0.007 0.000 1.037 5 T CA 1.427 63.537 62.100 0.017 0.000 1.144 5 T CB -0.012 68.854 68.868 -0.004 0.000 0.864 5 T HN 0.500 nan 8.240 nan 0.000 0.444 6 K N 0.654 121.071 120.400 0.027 0.000 2.148 6 K HA -0.018 4.300 4.320 -0.004 0.000 0.204 6 K C 2.138 178.758 176.600 0.033 0.000 1.050 6 K CA 0.670 56.902 56.287 -0.091 0.000 0.942 6 K CB -0.249 32.114 32.500 -0.227 0.000 0.724 6 K HN 0.114 nan 8.250 nan 0.000 0.446 7 V N 1.448 121.518 119.914 0.260 0.000 2.343 7 V HA -0.265 3.853 4.120 -0.004 0.000 0.247 7 V C 2.186 178.385 176.094 0.175 0.000 1.051 7 V CA 1.819 64.304 62.300 0.308 0.000 1.036 7 V CB -0.338 31.631 31.823 0.244 0.000 0.654 7 V HN 0.331 nan 8.190 nan 0.000 0.451 8 I N 0.271 120.897 120.570 0.092 0.000 2.226 8 I HA -0.219 3.949 4.170 -0.004 0.000 0.245 8 I C 2.390 178.510 176.117 0.005 0.000 1.100 8 I CA 1.351 62.679 61.300 0.048 0.000 1.374 8 I CB -0.526 37.488 38.000 0.023 0.000 1.057 8 I HN 0.355 nan 8.210 nan 0.000 0.413 9 N N 0.259 118.926 118.700 -0.055 0.000 2.104 9 N HA -0.222 4.516 4.740 -0.004 0.000 0.190 9 N C 1.873 177.300 175.510 -0.138 0.000 1.024 9 N CA 1.611 54.578 53.050 -0.139 0.000 0.853 9 N CB -0.480 37.857 38.487 -0.250 0.000 1.008 9 N HN 0.323 nan 8.380 nan 0.000 0.424 10 Y N 1.039 121.285 120.300 -0.090 0.000 2.145 10 Y HA -0.089 4.458 4.550 -0.004 0.000 0.286 10 Y C 2.186 178.002 175.900 -0.141 0.000 1.145 10 Y CA 0.604 58.644 58.100 -0.100 0.000 1.148 10 Y CB -0.619 37.805 38.460 -0.060 0.000 0.981 10 Y HN -0.039 nan 8.280 nan 0.000 0.507 11 L N 0.313 121.572 121.223 0.060 0.000 2.043 11 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 11 L C 2.055 178.803 176.870 -0.203 0.000 1.075 11 L CA 1.636 56.418 54.840 -0.097 0.000 0.752 11 L CB -1.287 40.805 42.059 0.055 0.000 0.891 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 N N -0.457 118.187 118.700 -0.093 0.000 2.188 12 N HA -0.200 4.538 4.740 -0.004 0.000 0.184 12 N C 1.887 177.330 175.510 -0.112 0.000 1.018 12 N CA 1.028 54.025 53.050 -0.088 0.000 0.858 12 N CB -0.013 38.440 38.487 -0.055 0.000 0.989 12 N HN 0.394 nan 8.380 nan 0.000 0.426 13 K N 1.068 121.405 120.400 -0.105 0.000 2.025 13 K HA -0.007 4.311 4.320 -0.004 0.000 0.207 13 K C 2.082 178.615 176.600 -0.112 0.000 1.049 13 K CA 0.729 56.967 56.287 -0.083 0.000 0.933 13 K CB -0.082 32.389 32.500 -0.049 0.000 0.714 13 K HN 0.050 nan 8.250 nan 0.000 0.438 14 L N 0.878 121.975 121.223 -0.210 0.000 2.046 14 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 14 L C 2.515 179.181 176.870 -0.339 0.000 1.077 14 L CA 0.632 55.275 54.840 -0.328 0.000 0.747 14 L CB -0.633 41.059 42.059 -0.612 0.000 0.896 14 L HN 0.278 nan 8.230 nan 0.000 0.432 15 L N 0.643 121.606 121.223 -0.433 0.000 2.043 15 L HA -0.129 4.209 4.340 -0.004 0.000 0.212 15 L C 2.343 179.207 176.870 -0.010 0.000 1.075 15 L CA 2.227 57.005 54.840 -0.103 0.000 0.752 15 L CB -1.199 40.835 42.059 -0.041 0.000 0.891 15 L HN 0.153 nan 8.230 nan 0.000 0.432 16 G N -0.797 107.975 108.800 -0.046 0.000 2.440 16 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.218 16 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.218 16 G C 1.447 176.348 174.900 0.002 0.000 1.154 16 G CA 0.858 45.947 45.100 -0.018 0.000 0.767 16 G HN 0.478 nan 8.290 nan 0.000 0.552 17 N N 0.817 119.519 118.700 0.004 0.000 2.084 17 N HA -0.067 4.671 4.740 -0.004 0.000 0.190 17 N C 2.159 177.713 175.510 0.073 0.000 1.030 17 N CA 1.080 54.150 53.050 0.034 0.000 0.849 17 N CB -0.256 38.257 38.487 0.043 0.000 1.012 17 N HN 0.304 nan 8.380 nan 0.000 0.423 18 E N 1.245 121.518 120.200 0.121 0.000 2.106 18 E HA -0.087 4.261 4.350 -0.004 0.000 0.192 18 E C 2.100 178.767 176.600 0.112 0.000 0.984 18 E CA 0.445 56.952 56.400 0.178 0.000 0.806 18 E CB -0.270 29.596 29.700 0.278 0.000 0.750 18 E HN 0.484 nan 8.360 nan 0.000 0.458 19 L N -0.344 120.924 121.223 0.075 0.000 2.217 19 L HA 0.025 4.362 4.340 -0.004 0.000 0.211 19 L C 2.498 179.377 176.870 0.015 0.000 1.107 19 L CA 1.093 55.957 54.840 0.041 0.000 0.783 19 L CB -1.213 40.863 42.059 0.029 0.000 0.919 19 L HN -0.035 nan 8.230 nan 0.000 0.442 20 V N 1.064 120.982 119.914 0.007 0.000 2.358 20 V HA -0.131 3.986 4.120 -0.004 0.000 0.246 20 V C 2.864 178.933 176.094 -0.042 0.000 1.047 20 V CA 1.744 64.031 62.300 -0.021 0.000 1.035 20 V CB -0.604 31.202 31.823 -0.029 0.000 0.658 20 V HN 0.452 nan 8.190 nan 0.000 0.452 21 A N 0.396 123.206 122.820 -0.016 0.000 1.908 21 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 21 A C 2.187 179.798 177.584 0.044 0.000 1.181 21 A CA 2.298 54.304 52.037 -0.052 0.000 0.627 21 A CB -0.779 18.268 19.000 0.077 0.000 0.818 21 A HN 0.639 nan 8.150 nan 0.000 0.445 22 I N 0.119 120.747 120.570 0.096 0.000 2.118 22 I HA -0.376 3.791 4.170 -0.004 0.000 0.241 22 I C 2.368 178.541 176.117 0.094 0.000 1.070 22 I CA 2.038 63.400 61.300 0.103 0.000 1.327 22 I CB -0.560 37.462 38.000 0.036 0.000 1.034 22 I HN 0.483 nan 8.210 nan 0.000 0.405 23 N N -0.213 118.500 118.700 0.022 0.000 2.142 23 N HA -0.253 4.485 4.740 -0.004 0.000 0.186 23 N C 1.892 177.388 175.510 -0.024 0.000 1.023 23 N CA 0.934 53.989 53.050 0.008 0.000 0.852 23 N CB -0.127 38.340 38.487 -0.033 0.000 0.998 23 N HN 0.435 nan 8.380 nan 0.000 0.424 24 Q N 0.125 119.846 119.800 -0.131 0.000 2.079 24 Q HA -0.164 4.173 4.340 -0.004 0.000 0.200 24 Q C 1.429 177.209 176.000 -0.367 0.000 0.974 24 Q CA 1.295 56.895 55.803 -0.339 0.000 0.840 24 Q CB 0.004 28.506 28.738 -0.395 0.000 0.898 24 Q HN 0.385 nan 8.270 nan 0.000 0.430 25 Y N -0.614 119.625 120.300 -0.102 0.000 2.181 25 Y HA -0.196 4.351 4.550 -0.004 0.000 0.288 25 Y C 1.888 177.801 175.900 0.021 0.000 1.146 25 Y CA 1.134 59.228 58.100 -0.010 0.000 1.164 25 Y CB -0.547 37.914 38.460 0.002 0.000 0.982 25 Y HN 0.213 nan 8.280 nan 0.000 0.515 26 F N -0.524 119.478 119.950 0.087 0.000 2.113 26 F HA -0.215 4.310 4.527 -0.003 0.000 0.297 26 F C 2.379 178.191 175.800 0.020 0.000 1.103 26 F CA 1.217 59.252 58.000 0.057 0.000 1.248 26 F CB -0.495 38.515 39.000 0.018 0.000 0.999 26 F HN -0.029 nan 8.300 nan 0.000 0.475 27 L N -0.558 120.745 121.223 0.134 0.000 2.012 27 L HA -0.309 4.028 4.340 -0.004 0.000 0.210 27 L C 2.447 179.261 176.870 -0.093 0.000 1.073 27 L CA 1.959 56.800 54.840 0.003 0.000 0.748 27 L CB -0.727 41.301 42.059 -0.052 0.000 0.891 27 L HN 0.274 nan 8.230 nan 0.000 0.431 28 H N -1.008 117.975 119.070 -0.145 0.000 2.319 28 H HA -0.202 4.353 4.556 -0.003 0.000 0.299 28 H C 2.289 177.360 175.328 -0.428 0.000 1.092 28 H CA 0.945 56.780 56.048 -0.354 0.000 1.302 28 H CB -0.009 29.692 29.762 -0.102 0.000 1.373 28 H HN 0.532 nan 8.280 nan 0.000 0.497 29 A N 1.537 124.378 122.820 0.035 0.000 1.884 29 A HA -0.244 4.074 4.320 -0.004 0.000 0.219 29 A C 2.269 179.794 177.584 -0.097 0.000 1.197 29 A CA 1.856 53.922 52.037 0.049 0.000 0.637 29 A CB -0.339 18.614 19.000 -0.077 0.000 0.827 29 A HN 0.318 nan 8.150 nan 0.000 0.450 30 R N -1.192 119.167 120.500 -0.235 0.000 2.193 30 R HA 0.100 4.438 4.340 -0.004 0.000 0.213 30 R C 2.101 178.236 176.300 -0.274 0.000 1.055 30 R CA 1.015 56.985 56.100 -0.216 0.000 0.995 30 R CB -0.531 29.662 30.300 -0.178 0.000 0.893 30 R HN 0.638 nan 8.270 nan 0.000 0.459 31 M N -0.218 119.126 119.600 -0.427 0.000 2.077 31 M HA -0.090 4.388 4.480 -0.004 0.000 0.261 31 M C 1.929 177.738 176.300 -0.817 0.000 1.070 31 M CA 1.889 56.720 55.300 -0.781 0.000 1.125 31 M CB -0.427 31.609 32.600 -0.939 0.000 1.339 31 M HN 0.002 nan 8.290 nan 0.000 0.409 32 F N 0.432 120.195 119.950 -0.313 0.000 2.120 32 F HA -0.325 4.200 4.527 -0.004 0.000 0.300 32 F C 2.591 178.383 175.800 -0.013 0.000 1.095 32 F CA 1.388 59.370 58.000 -0.029 0.000 1.249 32 F CB -0.473 38.574 39.000 0.078 0.000 0.995 32 F HN 0.144 nan 8.300 nan 0.000 0.480 33 K N 0.905 121.356 120.400 0.084 0.000 2.026 33 K HA -0.238 4.080 4.320 -0.004 0.000 0.208 33 K C 2.041 178.649 176.600 0.014 0.000 1.048 33 K CA 1.626 57.932 56.287 0.032 0.000 0.929 33 K CB -0.399 32.075 32.500 -0.042 0.000 0.713 33 K HN 0.160 nan 8.250 nan 0.000 0.439 34 N N -0.189 118.461 118.700 -0.084 0.000 2.069 34 N HA -0.184 4.554 4.740 -0.004 0.000 0.191 34 N C 1.208 176.775 175.510 0.095 0.000 1.031 34 N CA 1.378 54.388 53.050 -0.066 0.000 0.852 34 N CB -0.112 38.258 38.487 -0.196 0.000 1.018 34 N HN 0.371 nan 8.380 nan 0.000 0.423 35 W N 0.364 121.708 121.300 0.073 0.000 2.721 35 W HA 0.176 4.836 4.660 0.000 0.000 0.245 35 W C 1.602 178.163 176.519 0.070 0.000 1.276 35 W CA 1.081 58.474 57.345 0.082 0.000 1.342 35 W CB -1.137 28.399 29.460 0.127 0.000 1.135 35 W HN 0.370 nan 8.180 nan 0.000 0.654 36 G N -0.280 108.674 108.800 0.256 0.000 2.157 36 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.248 36 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.248 36 G C 0.093 175.075 174.900 0.136 0.000 0.979 36 G CA -0.198 44.995 45.100 0.154 0.000 0.650 36 G HN 0.043 nan 8.290 nan 0.000 0.529 37 L N 1.005 122.350 121.223 0.203 0.000 2.533 37 L HA 0.384 4.721 4.340 -0.004 0.000 0.239 37 L C 1.839 178.755 176.870 0.077 0.000 1.376 37 L CA 0.503 55.423 54.840 0.134 0.000 1.240 37 L CB 0.018 42.207 42.059 0.217 0.000 1.487 37 L HN 0.269 nan 8.230 nan 0.000 0.419 38 K N 0.112 120.538 120.400 0.044 0.000 2.144 38 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 38 K C 2.253 178.852 176.600 -0.001 0.000 1.047 38 K CA 1.427 57.725 56.287 0.017 0.000 0.927 38 K CB 0.057 32.556 32.500 -0.001 0.000 0.716 38 K HN 0.240 nan 8.250 nan 0.000 0.454 39 R N -0.209 120.279 120.500 -0.020 0.000 2.093 39 R HA -0.017 4.320 4.340 -0.004 0.000 0.224 39 R C 1.823 178.116 176.300 -0.011 0.000 1.101 39 R CA 0.835 56.919 56.100 -0.026 0.000 0.979 39 R CB -0.212 30.060 30.300 -0.046 0.000 0.877 39 R HN 0.160 nan 8.270 nan 0.000 0.441 40 L N 1.388 122.583 121.223 -0.047 0.000 2.156 40 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 40 L C 2.023 178.942 176.870 0.083 0.000 1.095 40 L CA 1.564 56.353 54.840 -0.086 0.000 0.770 40 L CB -1.147 40.552 42.059 -0.601 0.000 0.914 40 L HN 0.228 nan 8.230 nan 0.000 0.439 41 N N -0.446 118.333 118.700 0.131 0.000 2.084 41 N HA -0.197 4.541 4.740 -0.004 0.000 0.190 41 N C 1.470 177.016 175.510 0.060 0.000 1.030 41 N CA 1.571 54.707 53.050 0.143 0.000 0.849 41 N CB 0.020 38.548 38.487 0.069 0.000 1.012 41 N HN 0.212 nan 8.380 nan 0.000 0.423 42 D N -0.270 120.134 120.400 0.007 0.000 2.104 42 D HA -0.126 4.512 4.640 -0.004 0.000 0.194 42 D C 2.060 178.356 176.300 -0.006 0.000 0.994 42 D CA 1.058 55.051 54.000 -0.011 0.000 0.830 42 D CB -0.565 40.208 40.800 -0.045 0.000 0.959 42 D HN 0.150 nan 8.370 nan 0.000 0.452 43 V N 1.443 121.302 119.914 -0.092 0.000 2.307 43 V HA -0.173 3.944 4.120 -0.004 0.000 0.245 43 V C 2.354 178.283 176.094 -0.274 0.000 1.045 43 V CA 1.528 63.657 62.300 -0.285 0.000 1.024 43 V CB -0.354 31.107 31.823 -0.603 0.000 0.651 43 V HN 0.186 nan 8.190 nan 0.000 0.449 44 E N -0.785 119.344 120.200 -0.120 0.000 2.150 44 E HA -0.234 4.113 4.350 -0.004 0.000 0.193 44 E C 2.063 178.615 176.600 -0.079 0.000 0.985 44 E CA 1.436 57.793 56.400 -0.070 0.000 0.814 44 E CB -0.260 29.612 29.700 0.288 0.000 0.752 44 E HN 0.769 nan 8.360 nan 0.000 0.466 45 Y N 1.330 121.555 120.300 -0.125 0.000 2.128 45 Y HA -0.304 4.243 4.550 -0.004 0.000 0.284 45 Y C 2.497 178.338 175.900 -0.099 0.000 1.154 45 Y CA 2.334 60.352 58.100 -0.137 0.000 1.149 45 Y CB -0.514 37.863 38.460 -0.139 0.000 0.976 45 Y HN 0.127 nan 8.280 nan 0.000 0.505 46 H N 0.005 119.006 119.070 -0.115 0.000 2.390 46 H HA -0.161 4.392 4.556 -0.004 0.000 0.298 46 H C 1.986 177.096 175.328 -0.364 0.000 1.106 46 H CA 2.405 58.322 56.048 -0.219 0.000 1.297 46 H CB -0.124 29.539 29.762 -0.166 0.000 1.375 46 H HN 0.540 nan 8.280 nan 0.000 0.509 47 E N -0.858 119.021 120.200 -0.535 0.000 2.152 47 E HA -0.137 4.211 4.350 -0.004 0.000 0.192 47 E C 2.400 178.618 176.600 -0.637 0.000 0.983 47 E CA 0.818 56.714 56.400 -0.840 0.000 0.818 47 E CB -0.054 28.793 29.700 -1.422 0.000 0.758 47 E HN 0.334 nan 8.360 nan 0.000 0.467 48 S N 0.408 115.859 115.700 -0.415 0.000 2.359 48 S HA -0.157 4.310 4.470 -0.004 0.000 0.224 48 S C 1.872 176.332 174.600 -0.233 0.000 1.035 48 S CA 0.909 59.025 58.200 -0.140 0.000 1.018 48 S CB -0.095 63.131 63.200 0.043 0.000 0.876 48 S HN 0.139 nan 8.310 nan 0.000 0.448 49 I N 1.880 122.209 120.570 -0.403 0.000 2.264 49 I HA -0.128 4.040 4.170 -0.004 0.000 0.248 49 I C 2.171 178.074 176.117 -0.358 0.000 1.111 49 I CA 1.350 62.430 61.300 -0.367 0.000 1.382 49 I CB -1.662 36.099 38.000 -0.398 0.000 1.060 49 I HN 0.314 nan 8.210 nan 0.000 0.418 50 D N 0.606 120.730 120.400 -0.460 0.000 2.097 50 D HA -0.183 4.454 4.640 -0.004 0.000 0.195 50 D C 2.070 178.047 176.300 -0.538 0.000 0.989 50 D CA 1.115 54.832 54.000 -0.473 0.000 0.827 50 D CB 0.163 40.746 40.800 -0.361 0.000 0.966 50 D HN 0.194 nan 8.370 nan 0.000 0.456 51 E N -0.361 119.676 120.200 -0.271 0.000 2.204 51 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 51 E C 2.165 178.724 176.600 -0.069 0.000 0.989 51 E CA 0.461 56.810 56.400 -0.086 0.000 0.824 51 E CB -0.253 29.534 29.700 0.144 0.000 0.756 51 E HN 0.494 nan 8.360 nan 0.000 0.477 52 M N 0.502 120.032 119.600 -0.115 0.000 2.117 52 M HA -0.147 4.331 4.480 -0.004 0.000 0.262 52 M C 2.126 178.378 176.300 -0.081 0.000 1.065 52 M CA 1.405 56.658 55.300 -0.078 0.000 1.114 52 M CB -0.181 32.358 32.600 -0.101 0.000 1.361 52 M HN -0.044 nan 8.290 nan 0.000 0.408 53 K N -0.537 119.767 120.400 -0.161 0.000 2.063 53 K HA -0.186 4.131 4.320 -0.004 0.000 0.208 53 K C 1.675 178.249 176.600 -0.044 0.000 1.048 53 K CA 1.612 57.823 56.287 -0.128 0.000 0.928 53 K CB -0.481 31.910 32.500 -0.182 0.000 0.713 53 K HN 0.592 nan 8.250 nan 0.000 0.442 54 H N 0.128 119.151 119.070 -0.078 0.000 2.321 54 H HA -0.069 4.484 4.556 -0.004 0.000 0.300 54 H C 2.277 177.520 175.328 -0.142 0.000 1.087 54 H CA 0.695 56.650 56.048 -0.155 0.000 1.319 54 H CB -0.010 29.719 29.762 -0.056 0.000 1.379 54 H HN 0.271 nan 8.280 nan 0.000 0.501 55 A N 1.120 124.038 122.820 0.163 0.000 1.883 55 A HA -0.270 4.048 4.320 -0.004 0.000 0.217 55 A C 2.040 179.697 177.584 0.122 0.000 1.186 55 A CA 2.035 54.195 52.037 0.205 0.000 0.624 55 A CB -0.536 18.546 19.000 0.137 0.000 0.822 55 A HN 0.408 nan 8.150 nan 0.000 0.444 56 D N -0.567 119.860 120.400 0.046 0.000 2.116 56 D HA -0.176 4.461 4.640 -0.004 0.000 0.193 56 D C 2.173 178.481 176.300 0.013 0.000 0.998 56 D CA 1.552 55.566 54.000 0.024 0.000 0.836 56 D CB -0.229 40.568 40.800 -0.005 0.000 0.951 56 D HN 0.469 nan 8.370 nan 0.000 0.449 57 R N -1.258 119.213 120.500 -0.049 0.000 2.081 57 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 57 R C 2.480 178.749 176.300 -0.052 0.000 1.131 57 R CA 1.163 57.206 56.100 -0.095 0.000 0.960 57 R CB -0.419 29.775 30.300 -0.178 0.000 0.856 57 R HN 0.324 nan 8.270 nan 0.000 0.436 58 Y N 0.807 121.143 120.300 0.061 0.000 2.145 58 Y HA -0.177 4.371 4.550 -0.004 0.000 0.286 58 Y C 2.172 178.108 175.900 0.059 0.000 1.145 58 Y CA 0.893 59.029 58.100 0.060 0.000 1.148 58 Y CB -0.511 37.984 38.460 0.059 0.000 0.981 58 Y HN -0.011 nan 8.280 nan 0.000 0.507 59 I N -0.068 120.626 120.570 0.207 0.000 2.163 59 I HA -0.298 3.869 4.170 -0.004 0.000 0.243 59 I C 2.176 178.362 176.117 0.114 0.000 1.085 59 I CA 1.623 63.004 61.300 0.134 0.000 1.347 59 I CB -0.363 37.693 38.000 0.093 0.000 1.044 59 I HN 0.260 nan 8.210 nan 0.000 0.408 60 E N 0.025 120.283 120.200 0.096 0.000 2.150 60 E HA -0.248 4.100 4.350 -0.004 0.000 0.193 60 E C 2.187 178.869 176.600 0.137 0.000 0.985 60 E CA 0.780 57.233 56.400 0.089 0.000 0.814 60 E CB -0.012 29.716 29.700 0.045 0.000 0.752 60 E HN 0.238 nan 8.360 nan 0.000 0.466 61 R N 1.168 121.758 120.500 0.151 0.000 2.062 61 R HA -0.020 4.318 4.340 -0.004 0.000 0.226 61 R C 2.041 178.471 176.300 0.216 0.000 1.125 61 R CA 0.982 57.207 56.100 0.208 0.000 0.966 61 R CB -0.396 30.017 30.300 0.188 0.000 0.861 61 R HN 0.096 nan 8.270 nan 0.000 0.433 62 I N 0.379 121.051 120.570 0.170 0.000 2.194 62 I HA -0.298 3.869 4.170 -0.004 0.000 0.246 62 I C 1.637 177.812 176.117 0.097 0.000 1.093 62 I CA 0.878 62.248 61.300 0.118 0.000 1.355 62 I CB -0.314 37.743 38.000 0.095 0.000 1.046 62 I HN 0.182 nan 8.210 nan 0.000 0.413 63 L N -0.171 121.121 121.223 0.116 0.000 2.056 63 L HA -0.202 4.135 4.340 -0.004 0.000 0.207 63 L C 2.314 179.261 176.870 0.128 0.000 1.078 63 L CA 1.790 56.690 54.840 0.100 0.000 0.749 63 L CB -1.302 40.817 42.059 0.099 0.000 0.901 63 L HN 0.215 nan 8.230 nan 0.000 0.433 64 F N 0.085 120.054 119.950 0.033 0.000 2.134 64 F HA -0.170 4.355 4.527 -0.004 0.000 0.299 64 F C 2.031 177.849 175.800 0.029 0.000 1.097 64 F CA 1.386 59.404 58.000 0.029 0.000 1.264 64 F CB -0.318 38.700 39.000 0.030 0.000 1.001 64 F HN -0.016 nan 8.300 nan 0.000 0.479 65 L N 0.439 121.577 121.223 -0.143 0.000 2.610 65 L HA -0.017 4.321 4.340 -0.004 0.000 0.232 65 L C 0.417 177.193 176.870 -0.157 0.000 1.149 65 L CA 0.826 55.525 54.840 -0.235 0.000 0.872 65 L CB -0.876 41.158 42.059 -0.042 0.000 0.992 65 L HN 0.248 nan 8.230 nan 0.000 0.447 66 E N -0.904 119.231 120.200 -0.108 0.000 2.694 66 E HA -0.158 4.190 4.350 -0.004 0.000 0.272 66 E C 0.618 177.200 176.600 -0.031 0.000 1.040 66 E CA 0.246 56.608 56.400 -0.064 0.000 0.809 66 E CB -1.649 27.999 29.700 -0.087 0.000 1.389 66 E HN 0.621 nan 8.360 nan 0.000 0.413 67 G N -0.192 108.603 108.800 -0.010 0.000 2.552 67 G HA2 0.617 4.574 3.960 -0.004 0.000 0.318 67 G HA3 0.617 4.574 3.960 -0.004 0.000 0.318 67 G C -0.768 174.137 174.900 0.008 0.000 1.240 67 G CA -0.794 44.306 45.100 -0.001 0.000 1.002 67 G HN -0.017 nan 8.290 nan 0.000 0.493 68 L N 1.695 122.920 121.223 0.004 0.000 2.277 68 L HA 0.395 4.733 4.340 -0.004 0.000 0.284 68 L C -2.039 174.837 176.870 0.010 0.000 1.028 68 L CA -2.372 52.472 54.840 0.006 0.000 0.835 68 L CB 0.947 43.005 42.059 -0.002 0.000 1.215 68 L HN 0.212 nan 8.230 nan 0.000 0.425 69 P HA 0.093 nan 4.420 nan 0.000 0.268 69 P C -0.392 176.915 177.300 0.012 0.000 1.204 69 P CA -0.109 63.006 63.100 0.026 0.000 0.768 69 P CB 0.519 32.245 31.700 0.043 0.000 0.842 70 N N 3.052 121.754 118.700 0.004 0.000 2.546 70 N HA 0.176 4.914 4.740 -0.004 0.000 0.238 70 N C -0.379 175.131 175.510 -0.001 0.000 0.984 70 N CA -0.225 52.822 53.050 -0.005 0.000 0.935 70 N CB 0.004 38.481 38.487 -0.017 0.000 1.122 70 N HN 0.145 nan 8.380 nan 0.000 0.510 71 L N 2.659 123.883 121.223 0.001 0.000 2.728 71 L HA 0.275 4.612 4.340 -0.004 0.000 0.238 71 L C 1.812 178.678 176.870 -0.007 0.000 1.143 71 L CA 0.138 54.978 54.840 0.001 0.000 0.937 71 L CB 0.325 42.386 42.059 0.004 0.000 1.225 71 L HN 0.512 nan 8.230 nan 0.000 0.507 72 Q N -0.041 119.753 119.800 -0.009 0.000 2.165 72 Q HA 0.034 4.372 4.340 -0.004 0.000 0.197 72 Q C 0.007 175.999 176.000 -0.014 0.000 0.952 72 Q CA 1.076 56.872 55.803 -0.012 0.000 0.848 72 Q CB 0.429 29.159 28.738 -0.012 0.000 0.931 72 Q HN 0.262 nan 8.270 nan 0.000 0.470 73 D N 0.710 121.101 120.400 -0.016 0.000 2.264 73 D HA 0.283 4.920 4.640 -0.004 0.000 0.250 73 D C -0.991 175.299 176.300 -0.017 0.000 1.113 73 D CA -0.192 53.797 54.000 -0.018 0.000 0.871 73 D CB 1.430 42.217 40.800 -0.021 0.000 1.167 73 D HN 0.128 nan 8.370 nan 0.000 0.447 74 L N 2.129 123.342 121.223 -0.017 0.000 2.376 74 L HA 0.485 4.823 4.340 -0.004 0.000 0.275 74 L C 0.502 177.361 176.870 -0.018 0.000 0.987 74 L CA -0.386 54.444 54.840 -0.017 0.000 0.828 74 L CB 1.696 43.744 42.059 -0.019 0.000 1.249 74 L HN 0.405 nan 8.230 nan 0.000 0.409 75 G N 2.785 111.575 108.800 -0.017 0.000 2.683 75 G HA2 0.071 4.029 3.960 -0.004 0.000 0.260 75 G HA3 0.071 4.029 3.960 -0.004 0.000 0.260 75 G C -0.510 174.380 174.900 -0.018 0.000 1.238 75 G CA -0.620 44.470 45.100 -0.016 0.000 0.934 75 G HN 0.701 nan 8.290 nan 0.000 0.534 76 K N -0.269 120.122 120.400 -0.015 0.000 2.412 76 K HA 0.142 4.459 4.320 -0.004 0.000 0.284 76 K C -0.323 176.264 176.600 -0.021 0.000 1.046 76 K CA -0.519 55.759 56.287 -0.015 0.000 0.999 76 K CB 0.127 32.622 32.500 -0.008 0.000 0.941 76 K HN 0.082 nan 8.250 nan 0.000 0.474 77 L N 3.966 125.173 121.223 -0.028 0.000 2.397 77 L HA 0.139 4.477 4.340 -0.004 0.000 0.271 77 L C 0.079 176.936 176.870 -0.021 0.000 1.148 77 L CA 0.367 55.182 54.840 -0.042 0.000 0.825 77 L CB 0.781 42.809 42.059 -0.052 0.000 1.117 77 L HN 0.603 nan 8.230 nan 0.000 0.456 78 N N 3.181 121.872 118.700 -0.015 0.000 2.531 78 N HA 0.286 5.024 4.740 -0.004 0.000 0.268 78 N C 0.222 175.772 175.510 0.066 0.000 1.023 78 N CA -0.419 52.645 53.050 0.023 0.000 0.896 78 N CB 0.737 39.242 38.487 0.030 0.000 1.233 78 N HN 0.345 nan 8.380 nan 0.000 0.512 79 I N 1.374 121.993 120.570 0.081 0.000 2.385 79 I HA 0.318 4.486 4.170 -0.004 0.000 0.244 79 I C 1.407 177.669 176.117 0.242 0.000 1.089 79 I CA 1.305 62.708 61.300 0.172 0.000 1.410 79 I CB -1.718 36.332 38.000 0.083 0.000 1.117 79 I HN 0.731 nan 8.210 nan 0.000 0.429 80 G N 1.158 110.036 108.800 0.130 0.000 2.730 80 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.686 80 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.686 80 G C 0.053 175.024 174.900 0.118 0.000 1.343 80 G CA -0.147 45.016 45.100 0.105 0.000 0.826 80 G HN 0.371 nan 8.290 nan 0.000 0.582 81 E N -0.248 120.026 120.200 0.124 0.000 2.485 81 E HA 0.238 4.586 4.350 -0.004 0.000 0.213 81 E C 0.352 177.097 176.600 0.242 0.000 0.923 81 E CA 0.686 57.192 56.400 0.177 0.000 1.054 81 E CB 0.554 30.326 29.700 0.121 0.000 1.077 81 E HN 0.789 nan 8.360 nan 0.000 0.509 82 D N -1.769 118.732 120.400 0.168 0.000 2.531 82 D HA 0.173 4.811 4.640 -0.004 0.000 0.244 82 D C 0.930 177.350 176.300 0.200 0.000 1.090 82 D CA -0.827 53.248 54.000 0.125 0.000 0.989 82 D CB 1.193 41.995 40.800 0.002 0.000 1.433 82 D HN -0.270 nan 8.370 nan 0.000 0.492 83 V N 0.114 120.175 119.914 0.245 0.000 2.231 83 V HA -0.299 3.819 4.120 -0.004 0.000 0.250 83 V C 2.345 178.543 176.094 0.175 0.000 1.058 83 V CA 2.400 64.916 62.300 0.360 0.000 1.022 83 V CB -0.823 31.178 31.823 0.297 0.000 0.640 83 V HN 0.739 nan 8.190 nan 0.000 0.445 84 E N -0.309 119.923 120.200 0.053 0.000 2.038 84 E HA -0.309 4.038 4.350 -0.004 0.000 0.195 84 E C 2.350 178.963 176.600 0.022 0.000 1.000 84 E CA 1.877 58.271 56.400 -0.011 0.000 0.803 84 E CB -0.146 29.526 29.700 -0.048 0.000 0.750 84 E HN 0.694 nan 8.360 nan 0.000 0.448 85 E N -0.139 120.082 120.200 0.036 0.000 2.097 85 E HA -0.227 4.121 4.350 -0.004 0.000 0.196 85 E C 2.261 178.887 176.600 0.042 0.000 1.000 85 E CA 1.967 58.392 56.400 0.040 0.000 0.804 85 E CB -0.060 29.669 29.700 0.049 0.000 0.740 85 E HN 0.390 nan 8.360 nan 0.000 0.454 86 M N -0.911 118.700 119.600 0.017 0.000 2.236 86 M HA -0.059 4.419 4.480 -0.004 0.000 0.266 86 M C 1.887 178.165 176.300 -0.037 0.000 1.070 86 M CA 0.898 56.103 55.300 -0.158 0.000 1.137 86 M CB -0.256 31.951 32.600 -0.656 0.000 1.378 86 M HN 0.047 nan 8.290 nan 0.000 0.426 87 L N 1.050 122.327 121.223 0.089 0.000 2.056 87 L HA -0.018 4.320 4.340 -0.004 0.000 0.207 87 L C 2.789 179.731 176.870 0.120 0.000 1.078 87 L CA 1.774 56.705 54.840 0.152 0.000 0.749 87 L CB -1.123 40.990 42.059 0.091 0.000 0.901 87 L HN 0.338 nan 8.230 nan 0.000 0.433 88 R N -1.493 119.049 120.500 0.069 0.000 2.096 88 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 88 R C 2.574 178.921 176.300 0.078 0.000 1.127 88 R CA 1.393 57.527 56.100 0.056 0.000 0.968 88 R CB -0.189 30.130 30.300 0.030 0.000 0.861 88 R HN 0.315 nan 8.270 nan 0.000 0.440 89 S N 0.336 116.095 115.700 0.098 0.000 2.371 89 S HA -0.122 4.346 4.470 -0.004 0.000 0.224 89 S C 1.260 175.923 174.600 0.104 0.000 1.029 89 S CA 1.343 59.607 58.200 0.106 0.000 0.978 89 S CB -0.117 63.167 63.200 0.141 0.000 0.833 89 S HN 0.281 nan 8.310 nan 0.000 0.466 90 D N 1.256 121.748 120.400 0.152 0.000 2.117 90 D HA -0.088 4.550 4.640 -0.004 0.000 0.197 90 D C 1.929 178.302 176.300 0.122 0.000 0.987 90 D CA 0.923 54.972 54.000 0.082 0.000 0.829 90 D CB -0.555 40.370 40.800 0.208 0.000 0.961 90 D HN 0.365 nan 8.370 nan 0.000 0.460 91 L N 1.215 122.531 121.223 0.155 0.000 2.012 91 L HA -0.124 4.214 4.340 -0.004 0.000 0.210 91 L C 2.178 179.108 176.870 0.100 0.000 1.073 91 L CA 1.986 56.910 54.840 0.140 0.000 0.748 91 L CB -0.887 41.238 42.059 0.111 0.000 0.891 91 L HN -0.020 nan 8.230 nan 0.000 0.431 92 A N -0.815 122.049 122.820 0.074 0.000 1.940 92 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 92 A C 2.258 179.873 177.584 0.053 0.000 1.176 92 A CA 1.999 54.069 52.037 0.056 0.000 0.631 92 A CB -0.991 18.035 19.000 0.044 0.000 0.814 92 A HN 0.493 nan 8.150 nan 0.000 0.446 93 L N -0.147 121.104 121.223 0.046 0.000 2.056 93 L HA -0.119 4.219 4.340 -0.004 0.000 0.207 93 L C 2.302 179.211 176.870 0.066 0.000 1.078 93 L CA 2.070 56.928 54.840 0.031 0.000 0.749 93 L CB -0.537 41.509 42.059 -0.021 0.000 0.901 93 L HN 0.389 nan 8.230 nan 0.000 0.433 94 E N -0.609 119.655 120.200 0.107 0.000 2.077 94 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 94 E C 2.206 178.874 176.600 0.114 0.000 0.989 94 E CA 1.006 57.499 56.400 0.154 0.000 0.800 94 E CB -0.345 29.492 29.700 0.229 0.000 0.746 94 E HN 0.308 nan 8.360 nan 0.000 0.452 95 L N 1.870 123.149 121.223 0.094 0.000 2.046 95 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 95 L C 1.867 178.771 176.870 0.057 0.000 1.077 95 L CA 1.688 56.570 54.840 0.071 0.000 0.747 95 L CB -0.879 41.217 42.059 0.061 0.000 0.896 95 L HN 0.020 nan 8.230 nan 0.000 0.432 96 D N -0.987 119.444 120.400 0.052 0.000 2.178 96 D HA -0.097 4.541 4.640 -0.004 0.000 0.202 96 D C 2.111 178.438 176.300 0.045 0.000 0.974 96 D CA 1.314 55.339 54.000 0.042 0.000 0.841 96 D CB -0.146 40.674 40.800 0.033 0.000 0.953 96 D HN 0.393 nan 8.370 nan 0.000 0.478 97 G N 0.692 109.527 108.800 0.058 0.000 2.403 97 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.216 97 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.216 97 G C 1.711 176.645 174.900 0.057 0.000 1.154 97 G CA 0.894 46.032 45.100 0.063 0.000 0.784 97 G HN 0.354 nan 8.290 nan 0.000 0.538 98 A N 0.700 123.555 122.820 0.060 0.000 1.933 98 A HA -0.003 4.315 4.320 -0.004 0.000 0.218 98 A C 2.183 179.785 177.584 0.030 0.000 1.175 98 A CA 2.096 54.160 52.037 0.045 0.000 0.628 98 A CB -0.386 18.644 19.000 0.050 0.000 0.814 98 A HN 0.382 nan 8.150 nan 0.000 0.444 99 K N -0.066 120.353 120.400 0.032 0.000 2.009 99 K HA -0.190 4.128 4.320 -0.004 0.000 0.210 99 K C 1.841 178.453 176.600 0.021 0.000 1.049 99 K CA 1.894 58.196 56.287 0.025 0.000 0.929 99 K CB -0.322 32.195 32.500 0.029 0.000 0.714 99 K HN 0.674 nan 8.250 nan 0.000 0.440 100 N N 0.385 119.103 118.700 0.029 0.000 2.149 100 N HA -0.184 4.553 4.740 -0.004 0.000 0.188 100 N C 1.871 177.375 175.510 -0.011 0.000 1.019 100 N CA 1.079 54.149 53.050 0.034 0.000 0.857 100 N CB -0.088 38.428 38.487 0.048 0.000 0.997 100 N HN 0.104 nan 8.380 nan 0.000 0.426 101 L N 0.850 122.070 121.223 -0.005 0.000 2.046 101 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 101 L C 2.469 179.308 176.870 -0.053 0.000 1.077 101 L CA 1.155 55.982 54.840 -0.021 0.000 0.747 101 L CB -0.176 41.889 42.059 0.011 0.000 0.896 101 L HN 0.147 nan 8.230 nan 0.000 0.432 102 R N -0.438 120.042 120.500 -0.033 0.000 2.073 102 R HA -0.222 4.115 4.340 -0.004 0.000 0.234 102 R C 2.220 178.480 176.300 -0.067 0.000 1.134 102 R CA 1.713 57.793 56.100 -0.035 0.000 0.952 102 R CB -0.344 29.950 30.300 -0.011 0.000 0.850 102 R HN 0.398 nan 8.270 nan 0.000 0.433 103 E N 0.651 120.804 120.200 -0.077 0.000 2.051 103 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 103 E C 1.963 178.357 176.600 -0.344 0.000 0.991 103 E CA 1.310 57.641 56.400 -0.115 0.000 0.799 103 E CB -0.065 29.623 29.700 -0.019 0.000 0.748 103 E HN 0.366 nan 8.360 nan 0.000 0.449 104 A N 1.020 123.504 122.820 -0.560 0.000 1.902 104 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 104 A C 2.182 179.562 177.584 -0.340 0.000 1.181 104 A CA 1.396 52.923 52.037 -0.850 0.000 0.623 104 A CB -0.646 18.011 19.000 -0.573 0.000 0.818 104 A HN 0.354 nan 8.150 nan 0.000 0.443 105 I N -0.342 120.120 120.570 -0.180 0.000 2.226 105 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 105 I C 2.681 178.754 176.117 -0.075 0.000 1.100 105 I CA 1.226 62.474 61.300 -0.085 0.000 1.374 105 I CB -0.523 37.449 38.000 -0.047 0.000 1.057 105 I HN 0.401 nan 8.210 nan 0.000 0.413 106 G N -0.420 108.337 108.800 -0.072 0.000 2.408 106 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.217 106 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.217 106 G C 1.630 176.501 174.900 -0.047 0.000 1.150 106 G CA 0.632 45.706 45.100 -0.044 0.000 0.776 106 G HN 0.387 nan 8.290 nan 0.000 0.542 107 Y N 1.869 122.076 120.300 -0.155 0.000 2.220 107 Y HA 0.168 4.716 4.550 -0.004 0.000 0.291 107 Y C 2.874 178.710 175.900 -0.107 0.000 1.129 107 Y CA 1.098 59.136 58.100 -0.104 0.000 1.161 107 Y CB -0.312 38.115 38.460 -0.056 0.000 0.997 107 Y HN 0.235 nan 8.280 nan 0.000 0.522 108 A N -0.023 122.705 122.820 -0.154 0.000 1.908 108 A HA -0.282 4.035 4.320 -0.004 0.000 0.218 108 A C 1.914 179.280 177.584 -0.363 0.000 1.181 108 A CA 2.209 54.119 52.037 -0.211 0.000 0.627 108 A CB -1.189 17.766 19.000 -0.074 0.000 0.818 108 A HN 0.633 nan 8.150 nan 0.000 0.445 109 D N -0.329 119.907 120.400 -0.275 0.000 2.144 109 D HA -0.148 4.490 4.640 -0.004 0.000 0.199 109 D C 2.224 178.247 176.300 -0.461 0.000 0.984 109 D CA 1.852 55.686 54.000 -0.276 0.000 0.834 109 D CB 0.028 40.787 40.800 -0.067 0.000 0.955 109 D HN 0.529 nan 8.370 nan 0.000 0.465 110 S N -0.615 114.822 115.700 -0.438 0.000 2.461 110 S HA -0.086 4.382 4.470 -0.004 0.000 0.228 110 S C 1.861 176.137 174.600 -0.541 0.000 1.005 110 S CA 0.760 58.695 58.200 -0.442 0.000 0.942 110 S CB -0.112 62.920 63.200 -0.280 0.000 0.776 110 S HN 0.250 nan 8.310 nan 0.000 0.514 111 V N -2.187 117.362 119.914 -0.609 0.000 3.514 111 V HA 0.427 4.545 4.120 -0.004 0.000 0.301 111 V C 0.363 176.293 176.094 -0.272 0.000 1.346 111 V CA 0.036 62.111 62.300 -0.374 0.000 1.156 111 V CB -2.019 29.589 31.823 -0.358 0.000 1.029 111 V HN 0.557 nan 8.190 nan 0.000 0.428 112 H N -0.974 117.772 119.070 -0.540 0.000 3.109 112 H HA -0.152 4.402 4.556 -0.004 0.000 0.245 112 H C 0.476 175.309 175.328 -0.825 0.000 1.187 112 H CA 1.082 56.596 56.048 -0.890 0.000 1.136 112 H CB -1.811 27.744 29.762 -0.344 0.000 1.243 112 H HN 0.626 nan 8.280 nan 0.000 0.328 113 D N 0.265 120.370 120.400 -0.491 0.000 2.688 113 D HA 0.039 4.676 4.640 -0.004 0.000 0.228 113 D C 0.657 176.845 176.300 -0.187 0.000 1.116 113 D CA -0.076 53.788 54.000 -0.227 0.000 1.023 113 D CB -0.396 40.349 40.800 -0.091 0.000 1.100 113 D HN 0.376 nan 8.370 nan 0.000 0.487 114 Y N 0.522 120.844 120.300 0.037 0.000 2.274 114 Y HA -0.152 4.395 4.550 -0.004 0.000 0.290 114 Y C 2.340 178.257 175.900 0.028 0.000 1.145 114 Y CA 0.772 58.886 58.100 0.022 0.000 1.203 114 Y CB -0.567 37.910 38.460 0.030 0.000 0.984 114 Y HN 0.297 nan 8.280 nan 0.000 0.533 115 V N -1.625 118.393 119.914 0.173 0.000 2.407 115 V HA -0.171 3.947 4.120 -0.004 0.000 0.245 115 V C 2.051 178.201 176.094 0.093 0.000 1.041 115 V CA 2.178 64.549 62.300 0.118 0.000 1.040 115 V CB -0.641 31.241 31.823 0.098 0.000 0.671 115 V HN 0.326 nan 8.190 nan 0.000 0.455 116 S N 0.342 116.100 115.700 0.098 0.000 2.374 116 S HA -0.255 4.212 4.470 -0.004 0.000 0.227 116 S C 2.021 176.665 174.600 0.074 0.000 1.037 116 S CA 2.251 60.508 58.200 0.096 0.000 1.024 116 S CB -0.598 62.664 63.200 0.104 0.000 0.861 116 S HN 0.751 nan 8.310 nan 0.000 0.456 117 R N 1.126 121.662 120.500 0.060 0.000 2.083 117 R HA -0.170 4.168 4.340 -0.004 0.000 0.237 117 R C 1.998 178.327 176.300 0.049 0.000 1.137 117 R CA 1.999 58.128 56.100 0.049 0.000 0.951 117 R CB -0.457 29.884 30.300 0.069 0.000 0.851 117 R HN 0.351 nan 8.270 nan 0.000 0.434 118 D N -0.085 120.352 120.400 0.062 0.000 2.097 118 D HA -0.225 4.413 4.640 -0.004 0.000 0.195 118 D C 2.049 178.356 176.300 0.011 0.000 0.989 118 D CA 1.646 55.669 54.000 0.038 0.000 0.827 118 D CB -0.054 40.773 40.800 0.045 0.000 0.966 118 D HN 0.288 nan 8.370 nan 0.000 0.456 119 M N -0.511 119.096 119.600 0.012 0.000 2.117 119 M HA -0.185 4.292 4.480 -0.004 0.000 0.262 119 M C 1.893 178.169 176.300 -0.041 0.000 1.065 119 M CA 1.373 56.660 55.300 -0.023 0.000 1.114 119 M CB -0.123 32.466 32.600 -0.019 0.000 1.361 119 M HN 0.109 nan 8.290 nan 0.000 0.408 120 M N -0.001 119.604 119.600 0.010 0.000 2.175 120 M HA -0.159 4.319 4.480 -0.004 0.000 0.264 120 M C 2.025 178.312 176.300 -0.020 0.000 1.063 120 M CA 1.453 56.766 55.300 0.022 0.000 1.119 120 M CB -0.456 32.183 32.600 0.064 0.000 1.377 120 M HN 0.335 nan 8.290 nan 0.000 0.415 121 I N -0.003 120.557 120.570 -0.016 0.000 2.252 121 I HA -0.242 3.925 4.170 -0.004 0.000 0.245 121 I C 2.410 178.503 176.117 -0.041 0.000 1.102 121 I CA 0.978 62.265 61.300 -0.021 0.000 1.385 121 I CB -0.345 37.650 38.000 -0.008 0.000 1.064 121 I HN 0.230 nan 8.210 nan 0.000 0.414 122 E N 0.767 120.937 120.200 -0.050 0.000 2.077 122 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 122 E C 2.266 178.798 176.600 -0.113 0.000 0.989 122 E CA 1.312 57.675 56.400 -0.061 0.000 0.800 122 E CB -0.301 29.370 29.700 -0.049 0.000 0.746 122 E HN 0.524 nan 8.360 nan 0.000 0.452 123 I N 0.635 121.091 120.570 -0.191 0.000 2.179 123 I HA -0.269 3.899 4.170 -0.004 0.000 0.242 123 I C 2.451 178.423 176.117 -0.242 0.000 1.088 123 I CA 0.613 61.679 61.300 -0.391 0.000 1.357 123 I CB -0.227 37.472 38.000 -0.503 0.000 1.051 123 I HN 0.088 nan 8.210 nan 0.000 0.409 124 L N 1.074 122.224 121.223 -0.121 0.000 2.079 124 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 124 L C 2.602 179.438 176.870 -0.056 0.000 1.081 124 L CA 1.781 56.584 54.840 -0.062 0.000 0.752 124 L CB -0.690 41.352 42.059 -0.029 0.000 0.896 124 L HN 0.107 nan 8.230 nan 0.000 0.433 125 R N -0.648 119.818 120.500 -0.057 0.000 2.096 125 R HA -0.171 4.166 4.340 -0.004 0.000 0.235 125 R C 1.763 178.025 176.300 -0.063 0.000 1.127 125 R CA 1.823 57.898 56.100 -0.041 0.000 0.968 125 R CB -0.275 30.007 30.300 -0.030 0.000 0.861 125 R HN 0.445 nan 8.270 nan 0.000 0.440 126 D N 0.301 120.644 120.400 -0.095 0.000 2.178 126 D HA -0.133 4.505 4.640 -0.004 0.000 0.202 126 D C 1.730 177.818 176.300 -0.354 0.000 0.974 126 D CA 0.911 54.818 54.000 -0.155 0.000 0.841 126 D CB -0.055 40.744 40.800 -0.001 0.000 0.953 126 D HN 0.298 nan 8.370 nan 0.000 0.478 127 E N 0.811 120.893 120.200 -0.198 0.000 2.046 127 E HA -0.144 4.203 4.350 -0.004 0.000 0.190 127 E C 2.030 178.620 176.600 -0.017 0.000 0.982 127 E CA 0.499 56.834 56.400 -0.107 0.000 0.800 127 E CB -0.262 29.457 29.700 0.031 0.000 0.756 127 E HN 0.366 nan 8.360 nan 0.000 0.449 128 E N 0.437 120.633 120.200 -0.008 0.000 2.130 128 E HA -0.156 4.192 4.350 -0.004 0.000 0.196 128 E C 2.055 178.691 176.600 0.060 0.000 0.998 128 E CA 1.460 57.881 56.400 0.035 0.000 0.806 128 E CB -0.401 29.310 29.700 0.017 0.000 0.738 128 E HN 0.305 nan 8.360 nan 0.000 0.459 129 G N -0.799 108.010 108.800 0.015 0.000 2.421 129 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.216 129 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.216 129 G C 1.080 176.112 174.900 0.220 0.000 1.171 129 G CA 1.280 46.425 45.100 0.075 0.000 0.775 129 G HN 0.417 nan 8.290 nan 0.000 0.543 130 H N 0.100 119.277 119.070 0.177 0.000 2.353 130 H HA 0.012 4.566 4.556 -0.004 0.000 0.300 130 H C 2.652 178.158 175.328 0.297 0.000 1.090 130 H CA 0.783 56.975 56.048 0.241 0.000 1.327 130 H CB -0.005 29.895 29.762 0.232 0.000 1.383 130 H HN 0.293 nan 8.280 nan 0.000 0.508 131 I N 0.764 121.536 120.570 0.336 0.000 2.151 131 I HA -0.299 3.868 4.170 -0.004 0.000 0.243 131 I C 2.440 178.682 176.117 0.209 0.000 1.080 131 I CA 1.380 62.825 61.300 0.241 0.000 1.339 131 I CB -0.216 37.880 38.000 0.161 0.000 1.039 131 I HN 0.301 nan 8.210 nan 0.000 0.409 132 D N 0.101 120.621 120.400 0.200 0.000 2.104 132 D HA -0.275 4.363 4.640 -0.004 0.000 0.194 132 D C 1.921 178.339 176.300 0.197 0.000 0.994 132 D CA 1.472 55.571 54.000 0.166 0.000 0.830 132 D CB -0.260 40.633 40.800 0.156 0.000 0.959 132 D HN 0.422 nan 8.370 nan 0.000 0.452 133 W N 0.417 121.786 121.300 0.115 0.000 2.355 133 W HA -0.146 4.513 4.660 -0.002 0.000 0.309 133 W C 2.036 178.618 176.519 0.105 0.000 1.206 133 W CA 0.806 58.215 57.345 0.106 0.000 1.284 133 W CB -0.426 29.104 29.460 0.117 0.000 1.145 133 W HN -0.026 nan 8.180 nan 0.000 0.502 134 L N 1.040 122.390 121.223 0.211 0.000 2.012 134 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 134 L C 2.270 179.070 176.870 -0.117 0.000 1.073 134 L CA 2.078 56.922 54.840 0.007 0.000 0.748 134 L CB -1.777 40.421 42.059 0.230 0.000 0.891 134 L HN 0.174 nan 8.230 nan 0.000 0.431 135 E N -1.117 119.067 120.200 -0.027 0.000 2.085 135 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 135 E C 1.976 178.508 176.600 -0.114 0.000 0.994 135 E CA 1.853 58.225 56.400 -0.047 0.000 0.801 135 E CB -0.089 29.612 29.700 0.002 0.000 0.743 135 E HN 0.497 nan 8.360 nan 0.000 0.453 136 T N 1.283 115.750 114.554 -0.144 0.000 2.708 136 T HA -0.141 4.207 4.350 -0.004 0.000 0.266 136 T C 1.596 176.148 174.700 -0.247 0.000 1.037 136 T CA 1.036 63.038 62.100 -0.164 0.000 1.146 136 T CB -0.156 68.630 68.868 -0.137 0.000 0.865 136 T HN 0.085 nan 8.240 nan 0.000 0.435 137 E N 1.326 121.262 120.200 -0.440 0.000 2.058 137 E HA -0.057 4.290 4.350 -0.004 0.000 0.194 137 E C 2.349 178.727 176.600 -0.370 0.000 0.997 137 E CA 0.876 57.020 56.400 -0.426 0.000 0.801 137 E CB -0.647 28.637 29.700 -0.692 0.000 0.746 137 E HN 0.458 nan 8.360 nan 0.000 0.450 138 L N 1.144 122.185 121.223 -0.304 0.000 2.079 138 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 138 L C 2.008 178.748 176.870 -0.217 0.000 1.081 138 L CA 1.200 55.888 54.840 -0.253 0.000 0.752 138 L CB -0.360 41.607 42.059 -0.154 0.000 0.896 138 L HN 0.009 nan 8.230 nan 0.000 0.433 139 D N -0.123 120.177 120.400 -0.165 0.000 2.183 139 D HA -0.103 4.535 4.640 -0.004 0.000 0.203 139 D C 2.399 178.627 176.300 -0.121 0.000 0.969 139 D CA 0.932 54.861 54.000 -0.119 0.000 0.842 139 D CB -0.068 40.684 40.800 -0.080 0.000 0.957 139 D HN 0.252 nan 8.370 nan 0.000 0.484 140 L N 0.433 121.575 121.223 -0.135 0.000 2.083 140 L HA -0.120 4.217 4.340 -0.004 0.000 0.209 140 L C 2.413 179.212 176.870 -0.118 0.000 1.083 140 L CA 0.644 55.443 54.840 -0.068 0.000 0.752 140 L CB -0.251 41.833 42.059 0.041 0.000 0.899 140 L HN 0.029 nan 8.230 nan 0.000 0.433 141 I N -0.716 119.643 120.570 -0.353 0.000 2.208 141 I HA -0.301 3.866 4.170 -0.004 0.000 0.245 141 I C 2.654 178.663 176.117 -0.180 0.000 1.097 141 I CA 1.126 62.177 61.300 -0.414 0.000 1.363 141 I CB -0.316 37.325 38.000 -0.598 0.000 1.051 141 I HN 0.373 nan 8.210 nan 0.000 0.413 142 Q N 0.866 120.578 119.800 -0.146 0.000 2.119 142 Q HA -0.145 4.193 4.340 -0.004 0.000 0.201 142 Q C 2.145 178.112 176.000 -0.055 0.000 0.972 142 Q CA 1.337 57.087 55.803 -0.087 0.000 0.847 142 Q CB -0.245 28.447 28.738 -0.075 0.000 0.903 142 Q HN 0.548 nan 8.270 nan 0.000 0.433 143 K N 0.519 120.890 120.400 -0.050 0.000 2.103 143 K HA 0.008 4.326 4.320 -0.004 0.000 0.204 143 K C 2.103 178.697 176.600 -0.010 0.000 1.052 143 K CA 1.303 57.575 56.287 -0.026 0.000 0.945 143 K CB -0.029 32.459 32.500 -0.021 0.000 0.722 143 K HN 0.281 nan 8.250 nan 0.000 0.443 144 M N -1.385 118.217 119.600 0.003 0.000 2.382 144 M HA 0.264 4.742 4.480 -0.004 0.000 0.247 144 M C 0.297 176.611 176.300 0.023 0.000 1.104 144 M CA 0.390 55.704 55.300 0.023 0.000 1.030 144 M CB 0.846 33.477 32.600 0.051 0.000 1.424 144 M HN 0.050 nan 8.290 nan 0.000 0.486 145 G N 1.850 110.654 108.800 0.006 0.000 2.712 145 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.686 145 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.686 145 G C -0.375 174.540 174.900 0.026 0.000 1.321 145 G CA -0.276 44.824 45.100 0.001 0.000 0.813 145 G HN 0.352 nan 8.290 nan 0.000 0.599 146 L N 0.624 121.851 121.223 0.007 0.000 2.027 146 L HA 0.003 4.340 4.340 -0.004 0.000 0.206 146 L C 2.881 179.795 176.870 0.075 0.000 1.074 146 L CA 3.045 57.905 54.840 0.033 0.000 0.745 146 L CB -0.812 41.241 42.059 -0.009 0.000 0.898 146 L HN 0.799 nan 8.230 nan 0.000 0.433 147 Q N -0.414 119.406 119.800 0.034 0.000 2.045 147 Q HA -0.263 4.074 4.340 -0.004 0.000 0.206 147 Q C 2.095 178.115 176.000 0.033 0.000 0.991 147 Q CA 2.272 58.089 55.803 0.024 0.000 0.851 147 Q CB -0.468 28.273 28.738 0.005 0.000 0.911 147 Q HN 0.688 nan 8.270 nan 0.000 0.418 148 N N -0.495 118.228 118.700 0.040 0.000 2.166 148 N HA -0.197 4.541 4.740 -0.004 0.000 0.186 148 N C 1.695 177.235 175.510 0.050 0.000 1.019 148 N CA 0.800 53.870 53.050 0.034 0.000 0.856 148 N CB -0.125 38.382 38.487 0.034 0.000 0.993 148 N HN 0.230 nan 8.380 nan 0.000 0.426 149 Y N 1.427 121.706 120.300 -0.036 0.000 2.200 149 Y HA -0.147 4.401 4.550 -0.005 0.000 0.290 149 Y C 1.961 177.838 175.900 -0.040 0.000 1.137 149 Y CA 1.085 59.159 58.100 -0.043 0.000 1.163 149 Y CB -0.220 38.207 38.460 -0.055 0.000 0.988 149 Y HN -0.036 nan 8.280 nan 0.000 0.518 150 L N 0.902 122.144 121.223 0.033 0.000 2.017 150 L HA -0.251 4.087 4.340 -0.004 0.000 0.208 150 L C 2.621 179.432 176.870 -0.098 0.000 1.073 150 L CA 2.073 56.887 54.840 -0.043 0.000 0.745 150 L CB -1.650 40.424 42.059 0.025 0.000 0.894 150 L HN 0.418 nan 8.230 nan 0.000 0.432 151 Q N -0.527 119.236 119.800 -0.063 0.000 2.181 151 Q HA -0.206 4.132 4.340 -0.004 0.000 0.205 151 Q C 1.885 177.829 176.000 -0.094 0.000 0.980 151 Q CA 1.816 57.584 55.803 -0.059 0.000 0.862 151 Q CB -0.018 28.699 28.738 -0.035 0.000 0.905 151 Q HN 0.490 nan 8.270 nan 0.000 0.429 152 A N 0.037 122.768 122.820 -0.148 0.000 2.209 152 A HA -0.085 4.232 4.320 -0.004 0.000 0.212 152 A C 1.473 178.931 177.584 -0.210 0.000 1.158 152 A CA 0.644 52.578 52.037 -0.172 0.000 0.742 152 A CB 0.042 18.921 19.000 -0.201 0.000 0.790 152 A HN 0.373 nan 8.150 nan 0.000 0.472 153 Q N -0.936 118.726 119.800 -0.231 0.000 2.282 153 Q HA 0.296 4.633 4.340 -0.004 0.000 0.206 153 Q C 1.536 177.483 176.000 -0.088 0.000 0.878 153 Q CA 0.136 55.824 55.803 -0.192 0.000 0.944 153 Q CB -0.077 28.515 28.738 -0.243 0.000 1.100 153 Q HN 0.735 nan 8.270 nan 0.000 0.509 154 I N 1.197 121.728 120.570 -0.065 0.000 2.439 154 I HA -0.174 3.994 4.170 -0.004 0.000 0.251 154 I C 0.616 176.720 176.117 -0.022 0.000 1.139 154 I CA 0.912 62.196 61.300 -0.026 0.000 1.438 154 I CB 0.285 38.272 38.000 -0.021 0.000 1.085 154 I HN 0.107 nan 8.210 nan 0.000 0.427 155 R N 1.638 122.118 120.500 -0.033 0.000 2.711 155 R HA 0.410 4.747 4.340 -0.004 0.000 0.284 155 R C -0.566 175.715 176.300 -0.031 0.000 0.968 155 R CA -0.765 55.319 56.100 -0.027 0.000 0.924 155 R CB 0.871 31.156 30.300 -0.024 0.000 1.162 155 R HN 0.040 nan 8.270 nan 0.000 0.465 156 E N 1.717 121.900 120.200 -0.028 0.000 2.383 156 E HA 0.040 4.388 4.350 -0.004 0.000 0.264 156 E C -0.827 175.755 176.600 -0.030 0.000 1.050 156 E CA -0.558 55.823 56.400 -0.031 0.000 0.896 156 E CB 1.042 30.721 29.700 -0.035 0.000 0.982 156 E HN 0.568 nan 8.360 nan 0.000 0.424 157 E N 1.796 121.978 120.200 -0.030 0.000 2.223 157 E HA 0.175 4.523 4.350 -0.004 0.000 0.282 157 E C 0.110 176.692 176.600 -0.030 0.000 1.046 157 E CA -0.373 56.011 56.400 -0.025 0.000 0.857 157 E CB 0.863 30.554 29.700 -0.015 0.000 1.055 157 E HN 0.636 nan 8.360 nan 0.000 0.409 158 G N 0.000 108.785 108.800 -0.025 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 45.085 45.100 -0.025 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925