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_G 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 0.000 176.114 176.300 -0.310 0.000 1.140 1 M CA 0.000 55.093 55.300 -0.345 0.000 0.988 1 M CB 0.000 32.319 32.600 -0.468 0.000 1.302 2 K N 2.339 122.639 120.400 -0.166 0.000 2.402 2 K HA 0.305 4.625 4.320 -0.000 0.000 0.285 2 K C 0.359 176.891 176.600 -0.112 0.000 1.054 2 K CA 0.287 56.501 56.287 -0.121 0.000 1.001 2 K CB 0.738 33.197 32.500 -0.069 0.000 0.946 2 K HN 0.805 nan 8.250 nan 0.000 0.473 3 G N 2.044 110.780 108.800 -0.107 0.000 2.557 3 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.292 3 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.292 3 G C -0.599 174.293 174.900 -0.013 0.000 1.237 3 G CA -0.458 44.605 45.100 -0.061 0.000 0.978 3 G HN 0.677 nan 8.290 nan 0.000 0.498 4 D N -0.931 119.483 120.400 0.022 0.000 2.351 4 D HA 0.097 4.737 4.640 -0.000 0.000 0.251 4 D C 1.330 177.674 176.300 0.073 0.000 1.137 4 D CA -0.154 53.881 54.000 0.058 0.000 0.879 4 D CB 1.250 42.102 40.800 0.088 0.000 1.181 4 D HN 0.158 nan 8.370 nan 0.000 0.448 5 T N 3.643 118.227 114.554 0.051 0.000 2.684 5 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 5 T C 1.758 176.468 174.700 0.016 0.000 1.036 5 T CA 1.385 63.498 62.100 0.021 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 0.577 120.999 120.400 0.037 0.000 2.148 6 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 6 K C 2.125 178.767 176.600 0.069 0.000 1.050 6 K CA 0.725 56.971 56.287 -0.068 0.000 0.942 6 K CB -0.240 32.142 32.500 -0.196 0.000 0.724 6 K HN 0.120 nan 8.250 nan 0.000 0.446 7 V N 1.423 121.511 119.914 0.289 0.000 2.343 7 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 7 V C 2.164 178.371 176.094 0.189 0.000 1.051 7 V CA 1.809 64.303 62.300 0.324 0.000 1.036 7 V CB -0.362 31.608 31.823 0.244 0.000 0.654 7 V HN 0.325 nan 8.190 nan 0.000 0.451 8 I N 0.485 121.117 120.570 0.104 0.000 2.163 8 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 8 I C 2.402 178.532 176.117 0.021 0.000 1.085 8 I CA 1.563 62.898 61.300 0.058 0.000 1.347 8 I CB -0.606 37.410 38.000 0.027 0.000 1.044 8 I HN 0.358 nan 8.210 nan 0.000 0.408 9 N N 0.303 118.981 118.700 -0.036 0.000 2.104 9 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 9 N C 1.837 177.280 175.510 -0.113 0.000 1.024 9 N CA 1.563 54.542 53.050 -0.118 0.000 0.853 9 N CB -0.589 37.762 38.487 -0.226 0.000 1.008 9 N HN 0.324 nan 8.380 nan 0.000 0.424 10 Y N 0.979 121.236 120.300 -0.073 0.000 2.114 10 Y HA -0.098 4.452 4.550 -0.000 0.000 0.284 10 Y C 2.180 178.012 175.900 -0.113 0.000 1.143 10 Y CA 0.679 58.731 58.100 -0.080 0.000 1.135 10 Y CB -0.678 37.759 38.460 -0.037 0.000 0.980 10 Y HN -0.040 nan 8.280 nan 0.000 0.499 11 L N 0.364 121.647 121.223 0.099 0.000 2.012 11 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 11 L C 2.112 178.885 176.870 -0.162 0.000 1.073 11 L CA 1.616 56.432 54.840 -0.040 0.000 0.748 11 L CB -1.371 40.747 42.059 0.099 0.000 0.891 11 L HN 0.270 nan 8.230 nan 0.000 0.431 12 N N -0.242 118.418 118.700 -0.068 0.000 2.104 12 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 12 N C 1.905 177.349 175.510 -0.110 0.000 1.024 12 N CA 1.401 54.404 53.050 -0.078 0.000 0.853 12 N CB -0.082 38.377 38.487 -0.047 0.000 1.008 12 N HN 0.401 nan 8.380 nan 0.000 0.424 13 K N 1.106 121.448 120.400 -0.096 0.000 2.026 13 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 13 K C 2.191 178.724 176.600 -0.113 0.000 1.048 13 K CA 0.837 57.076 56.287 -0.079 0.000 0.929 13 K CB -0.164 32.312 32.500 -0.041 0.000 0.713 13 K HN 0.058 nan 8.250 nan 0.000 0.439 14 L N 0.902 122.007 121.223 -0.196 0.000 2.012 14 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 14 L C 2.567 179.202 176.870 -0.392 0.000 1.073 14 L CA 0.847 55.490 54.840 -0.329 0.000 0.748 14 L CB -0.738 40.981 42.059 -0.567 0.000 0.891 14 L HN 0.302 nan 8.230 nan 0.000 0.431 15 L N 0.759 121.668 121.223 -0.523 0.000 2.021 15 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 15 L C 2.367 179.208 176.870 -0.048 0.000 1.074 15 L CA 2.382 57.112 54.840 -0.183 0.000 0.760 15 L CB -1.313 40.702 42.059 -0.074 0.000 0.889 15 L HN 0.187 nan 8.230 nan 0.000 0.433 16 G N -0.840 107.919 108.800 -0.068 0.000 2.469 16 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 16 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 16 G C 1.449 176.339 174.900 -0.016 0.000 1.136 16 G CA 0.985 46.064 45.100 -0.034 0.000 0.759 16 G HN 0.514 nan 8.290 nan 0.000 0.562 17 N N 0.714 119.403 118.700 -0.018 0.000 2.142 17 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 17 N C 2.169 177.710 175.510 0.051 0.000 1.023 17 N CA 1.031 54.089 53.050 0.013 0.000 0.852 17 N CB -0.258 38.241 38.487 0.021 0.000 0.998 17 N HN 0.332 nan 8.380 nan 0.000 0.424 18 E N 1.318 121.575 120.200 0.095 0.000 2.106 18 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 18 E C 2.046 178.701 176.600 0.091 0.000 0.984 18 E CA 0.508 57.002 56.400 0.157 0.000 0.806 18 E CB -0.244 29.618 29.700 0.270 0.000 0.750 18 E HN 0.454 nan 8.360 nan 0.000 0.458 19 L N 0.011 121.268 121.223 0.057 0.000 2.291 19 L HA 0.025 4.365 4.340 -0.000 0.000 0.214 19 L C 2.502 179.371 176.870 -0.001 0.000 1.120 19 L CA 0.927 55.782 54.840 0.025 0.000 0.799 19 L CB -1.377 40.690 42.059 0.015 0.000 0.925 19 L HN -0.039 nan 8.230 nan 0.000 0.446 20 V N 0.771 120.679 119.914 -0.009 0.000 2.407 20 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 20 V C 2.840 178.894 176.094 -0.066 0.000 1.041 20 V CA 1.551 63.828 62.300 -0.039 0.000 1.040 20 V CB -0.356 31.442 31.823 -0.043 0.000 0.671 20 V HN 0.376 nan 8.190 nan 0.000 0.455 21 A N 0.501 123.292 122.820 -0.049 0.000 1.908 21 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 21 A C 2.179 179.753 177.584 -0.016 0.000 1.181 21 A CA 2.319 54.292 52.037 -0.106 0.000 0.627 21 A CB -0.761 18.253 19.000 0.022 0.000 0.818 21 A HN 0.641 nan 8.150 nan 0.000 0.445 22 I N -0.120 120.481 120.570 0.052 0.000 2.226 22 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 22 I C 2.321 178.477 176.117 0.065 0.000 1.100 22 I CA 1.771 63.115 61.300 0.074 0.000 1.374 22 I CB -0.482 37.529 38.000 0.018 0.000 1.057 22 I HN 0.466 nan 8.210 nan 0.000 0.413 23 N N -0.094 118.606 118.700 0.000 0.000 2.207 23 N HA -0.217 4.523 4.740 -0.000 0.000 0.182 23 N C 1.886 177.379 175.510 -0.030 0.000 1.020 23 N CA 0.662 53.709 53.050 -0.005 0.000 0.858 23 N CB -0.069 38.394 38.487 -0.040 0.000 0.991 23 N HN 0.378 nan 8.380 nan 0.000 0.427 24 Q N 0.151 119.866 119.800 -0.141 0.000 2.124 24 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 24 Q C 1.335 177.122 176.000 -0.355 0.000 0.977 24 Q CA 1.413 57.014 55.803 -0.337 0.000 0.850 24 Q CB -0.002 28.500 28.738 -0.394 0.000 0.901 24 Q HN 0.401 nan 8.270 nan 0.000 0.429 25 Y N -0.726 119.502 120.300 -0.119 0.000 2.220 25 Y HA -0.147 4.402 4.550 -0.000 0.000 0.291 25 Y C 1.851 177.761 175.900 0.017 0.000 1.129 25 Y CA 0.926 59.010 58.100 -0.027 0.000 1.161 25 Y CB -0.543 37.911 38.460 -0.011 0.000 0.997 25 Y HN 0.205 nan 8.280 nan 0.000 0.522 26 F N -0.408 119.591 119.950 0.081 0.000 2.102 26 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 26 F C 2.393 178.203 175.800 0.018 0.000 1.105 26 F CA 1.252 59.282 58.000 0.049 0.000 1.239 26 F CB -0.571 38.433 39.000 0.007 0.000 0.991 26 F HN -0.034 nan 8.300 nan 0.000 0.474 27 L N -0.294 121.014 121.223 0.142 0.000 1.990 27 L HA -0.355 3.985 4.340 -0.000 0.000 0.213 27 L C 2.494 179.306 176.870 -0.097 0.000 1.072 27 L CA 2.274 57.115 54.840 0.002 0.000 0.755 27 L CB -0.894 41.134 42.059 -0.051 0.000 0.889 27 L HN 0.296 nan 8.230 nan 0.000 0.432 28 H N -1.020 117.957 119.070 -0.156 0.000 2.319 28 H HA -0.224 4.332 4.556 -0.000 0.000 0.297 28 H C 2.249 177.319 175.328 -0.431 0.000 1.097 28 H CA 0.985 56.806 56.048 -0.379 0.000 1.285 28 H CB -0.036 29.643 29.762 -0.138 0.000 1.368 28 H HN 0.559 nan 8.280 nan 0.000 0.495 29 A N 1.427 124.253 122.820 0.011 0.000 1.873 29 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 29 A C 2.274 179.802 177.584 -0.094 0.000 1.193 29 A CA 1.666 53.731 52.037 0.047 0.000 0.629 29 A CB -0.268 18.689 19.000 -0.071 0.000 0.826 29 A HN 0.286 nan 8.150 nan 0.000 0.447 30 R N -1.129 119.226 120.500 -0.242 0.000 2.193 30 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 30 R C 2.074 178.209 176.300 -0.275 0.000 1.055 30 R CA 0.913 56.879 56.100 -0.223 0.000 0.995 30 R CB -0.549 29.633 30.300 -0.198 0.000 0.893 30 R HN 0.632 nan 8.270 nan 0.000 0.459 31 M N -0.377 118.966 119.600 -0.427 0.000 2.077 31 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 31 M C 1.907 177.724 176.300 -0.804 0.000 1.070 31 M CA 1.884 56.724 55.300 -0.766 0.000 1.125 31 M CB -0.373 31.684 32.600 -0.905 0.000 1.339 31 M HN 0.010 nan 8.290 nan 0.000 0.409 32 F N 0.392 120.153 119.950 -0.314 0.000 2.126 32 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 32 F C 2.593 178.377 175.800 -0.026 0.000 1.096 32 F CA 1.273 59.245 58.000 -0.047 0.000 1.255 32 F CB -0.454 38.590 39.000 0.073 0.000 0.997 32 F HN 0.126 nan 8.300 nan 0.000 0.479 33 K N 1.059 121.517 120.400 0.098 0.000 2.009 33 K HA -0.267 4.052 4.320 -0.000 0.000 0.210 33 K C 2.029 178.641 176.600 0.020 0.000 1.049 33 K CA 1.816 58.126 56.287 0.037 0.000 0.929 33 K CB -0.489 31.988 32.500 -0.038 0.000 0.714 33 K HN 0.163 nan 8.250 nan 0.000 0.440 34 N N -0.299 118.358 118.700 -0.072 0.000 2.061 34 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 34 N C 1.303 176.870 175.510 0.096 0.000 1.030 34 N CA 1.595 54.611 53.050 -0.056 0.000 0.856 34 N CB -0.142 38.232 38.487 -0.188 0.000 1.023 34 N HN 0.397 nan 8.380 nan 0.000 0.424 35 W N 0.170 121.515 121.300 0.076 0.000 2.825 35 W HA 0.171 4.831 4.660 -0.000 0.000 0.243 35 W C 1.672 178.235 176.519 0.072 0.000 1.293 35 W CA 1.147 58.541 57.345 0.083 0.000 1.403 35 W CB -1.048 28.488 29.460 0.126 0.000 1.134 35 W HN 0.392 nan 8.180 nan 0.000 0.666 36 G N -0.459 108.499 108.800 0.264 0.000 2.175 36 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 36 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 36 G C 0.059 175.045 174.900 0.143 0.000 0.982 36 G CA -0.224 44.972 45.100 0.159 0.000 0.641 36 G HN 0.024 nan 8.290 nan 0.000 0.527 37 L N 1.207 122.556 121.223 0.210 0.000 2.533 37 L HA 0.382 4.722 4.340 -0.000 0.000 0.239 37 L C 1.823 178.740 176.870 0.079 0.000 1.376 37 L CA 0.523 55.444 54.840 0.135 0.000 1.240 37 L CB -0.034 42.140 42.059 0.192 0.000 1.487 37 L HN 0.270 nan 8.230 nan 0.000 0.419 38 K N 0.267 120.696 120.400 0.047 0.000 2.144 38 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 38 K C 2.242 178.841 176.600 -0.001 0.000 1.047 38 K CA 1.420 57.719 56.287 0.019 0.000 0.927 38 K CB 0.045 32.545 32.500 0.000 0.000 0.716 38 K HN 0.244 nan 8.250 nan 0.000 0.454 39 R N -0.152 120.335 120.500 -0.022 0.000 2.115 39 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 39 R C 1.778 178.069 176.300 -0.015 0.000 1.100 39 R CA 0.934 57.016 56.100 -0.030 0.000 0.980 39 R CB -0.187 30.081 30.300 -0.053 0.000 0.875 39 R HN 0.170 nan 8.270 nan 0.000 0.445 40 L N 0.835 122.026 121.223 -0.055 0.000 2.162 40 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 40 L C 2.020 178.938 176.870 0.080 0.000 1.086 40 L CA 1.499 56.274 54.840 -0.108 0.000 0.778 40 L CB -1.137 40.520 42.059 -0.671 0.000 0.928 40 L HN 0.202 nan 8.230 nan 0.000 0.446 41 N N -0.326 118.463 118.700 0.149 0.000 2.084 41 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 41 N C 1.473 177.027 175.510 0.073 0.000 1.030 41 N CA 1.654 54.805 53.050 0.168 0.000 0.849 41 N CB 0.013 38.551 38.487 0.084 0.000 1.012 41 N HN 0.194 nan 8.380 nan 0.000 0.423 42 D N -0.372 120.035 120.400 0.013 0.000 2.104 42 D HA -0.127 4.512 4.640 -0.000 0.000 0.194 42 D C 2.037 178.336 176.300 -0.001 0.000 0.994 42 D CA 1.103 55.097 54.000 -0.010 0.000 0.830 42 D CB -0.513 40.260 40.800 -0.045 0.000 0.959 42 D HN 0.156 nan 8.370 nan 0.000 0.452 43 V N 1.221 121.083 119.914 -0.086 0.000 2.307 43 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 43 V C 2.314 178.242 176.094 -0.277 0.000 1.045 43 V CA 1.485 63.615 62.300 -0.284 0.000 1.024 43 V CB -0.322 31.121 31.823 -0.634 0.000 0.651 43 V HN 0.194 nan 8.190 nan 0.000 0.449 44 E N -0.824 119.302 120.200 -0.123 0.000 2.152 44 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 44 E C 2.053 178.597 176.600 -0.095 0.000 0.983 44 E CA 1.303 57.643 56.400 -0.100 0.000 0.818 44 E CB -0.219 29.653 29.700 0.286 0.000 0.758 44 E HN 0.769 nan 8.360 nan 0.000 0.467 45 Y N 1.315 121.545 120.300 -0.117 0.000 2.128 45 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 45 Y C 2.524 178.374 175.900 -0.084 0.000 1.154 45 Y CA 2.348 60.379 58.100 -0.116 0.000 1.149 45 Y CB -0.453 37.935 38.460 -0.120 0.000 0.976 45 Y HN 0.127 nan 8.280 nan 0.000 0.505 46 H N 0.066 119.096 119.070 -0.068 0.000 2.352 46 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 46 H C 1.997 177.131 175.328 -0.323 0.000 1.097 46 H CA 2.443 58.388 56.048 -0.172 0.000 1.311 46 H CB -0.202 29.476 29.762 -0.141 0.000 1.377 46 H HN 0.530 nan 8.280 nan 0.000 0.504 47 E N -0.733 119.157 120.200 -0.518 0.000 2.150 47 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 47 E C 2.410 178.637 176.600 -0.622 0.000 0.985 47 E CA 0.840 56.761 56.400 -0.799 0.000 0.814 47 E CB -0.077 28.863 29.700 -1.268 0.000 0.752 47 E HN 0.348 nan 8.360 nan 0.000 0.466 48 S N 0.347 115.802 115.700 -0.408 0.000 2.359 48 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 48 S C 1.865 176.325 174.600 -0.235 0.000 1.035 48 S CA 0.942 59.052 58.200 -0.150 0.000 1.018 48 S CB -0.086 63.120 63.200 0.010 0.000 0.876 48 S HN 0.150 nan 8.310 nan 0.000 0.448 49 I N 2.186 122.526 120.570 -0.384 0.000 2.179 49 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 49 I C 2.306 178.221 176.117 -0.335 0.000 1.088 49 I CA 1.264 62.359 61.300 -0.341 0.000 1.357 49 I CB -1.623 36.165 38.000 -0.354 0.000 1.051 49 I HN 0.384 nan 8.210 nan 0.000 0.409 50 D N 0.730 120.856 120.400 -0.456 0.000 2.106 50 D HA -0.214 4.425 4.640 -0.000 0.000 0.191 50 D C 1.886 177.874 176.300 -0.519 0.000 0.997 50 D CA 1.451 55.173 54.000 -0.462 0.000 0.834 50 D CB 0.229 40.797 40.800 -0.387 0.000 0.956 50 D HN 0.327 nan 8.370 nan 0.000 0.448 51 E N 0.229 120.253 120.200 -0.294 0.000 2.160 51 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 51 E C 2.231 178.789 176.600 -0.070 0.000 0.991 51 E CA 0.517 56.853 56.400 -0.108 0.000 0.810 51 E CB -0.342 29.427 29.700 0.114 0.000 0.742 51 E HN 0.497 nan 8.360 nan 0.000 0.466 52 M N 0.479 120.012 119.600 -0.111 0.000 2.132 52 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 52 M C 2.154 178.417 176.300 -0.062 0.000 1.065 52 M CA 1.350 56.609 55.300 -0.068 0.000 1.122 52 M CB -0.200 32.343 32.600 -0.096 0.000 1.365 52 M HN -0.037 nan 8.290 nan 0.000 0.411 53 K N -0.446 119.875 120.400 -0.131 0.000 2.063 53 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 53 K C 1.685 178.284 176.600 -0.001 0.000 1.048 53 K CA 1.609 57.844 56.287 -0.087 0.000 0.928 53 K CB -0.541 31.884 32.500 -0.124 0.000 0.713 53 K HN 0.580 nan 8.250 nan 0.000 0.442 54 H N 0.329 119.373 119.070 -0.044 0.000 2.290 54 H HA -0.132 4.423 4.556 -0.000 0.000 0.298 54 H C 2.314 177.606 175.328 -0.061 0.000 1.087 54 H CA 0.828 56.821 56.048 -0.092 0.000 1.291 54 H CB -0.065 29.712 29.762 0.025 0.000 1.369 54 H HN 0.298 nan 8.280 nan 0.000 0.492 55 A N 1.106 124.055 122.820 0.215 0.000 1.892 55 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 55 A C 2.081 179.755 177.584 0.151 0.000 1.188 55 A CA 2.068 54.248 52.037 0.238 0.000 0.631 55 A CB -0.614 18.474 19.000 0.146 0.000 0.822 55 A HN 0.444 nan 8.150 nan 0.000 0.447 56 D N -0.613 119.828 120.400 0.068 0.000 2.116 56 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 56 D C 2.150 178.464 176.300 0.024 0.000 0.998 56 D CA 1.608 55.631 54.000 0.038 0.000 0.836 56 D CB -0.243 40.562 40.800 0.008 0.000 0.951 56 D HN 0.482 nan 8.370 nan 0.000 0.449 57 R N -1.276 119.202 120.500 -0.037 0.000 2.073 57 R HA -0.159 4.180 4.340 -0.000 0.000 0.234 57 R C 2.523 178.779 176.300 -0.074 0.000 1.134 57 R CA 1.361 57.399 56.100 -0.105 0.000 0.952 57 R CB -0.483 29.694 30.300 -0.205 0.000 0.850 57 R HN 0.330 nan 8.270 nan 0.000 0.433 58 Y N 0.819 121.156 120.300 0.062 0.000 2.128 58 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 58 Y C 2.203 178.139 175.900 0.061 0.000 1.154 58 Y CA 1.029 59.165 58.100 0.061 0.000 1.149 58 Y CB -0.535 37.961 38.460 0.059 0.000 0.976 58 Y HN -0.002 nan 8.280 nan 0.000 0.505 59 I N 0.007 120.700 120.570 0.206 0.000 2.163 59 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 59 I C 2.130 178.315 176.117 0.113 0.000 1.085 59 I CA 1.719 63.099 61.300 0.132 0.000 1.347 59 I CB -0.389 37.667 38.000 0.094 0.000 1.044 59 I HN 0.281 nan 8.210 nan 0.000 0.408 60 E N -0.066 120.191 120.200 0.095 0.000 2.208 60 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 60 E C 2.142 178.825 176.600 0.138 0.000 0.988 60 E CA 0.551 57.004 56.400 0.088 0.000 0.828 60 E CB 0.030 29.757 29.700 0.045 0.000 0.763 60 E HN 0.231 nan 8.360 nan 0.000 0.478 61 R N 1.236 121.826 120.500 0.151 0.000 2.055 61 R HA -0.011 4.328 4.340 -0.000 0.000 0.226 61 R C 2.033 178.458 176.300 0.208 0.000 1.135 61 R CA 1.068 57.293 56.100 0.207 0.000 0.959 61 R CB -0.447 29.963 30.300 0.184 0.000 0.854 61 R HN 0.094 nan 8.270 nan 0.000 0.431 62 I N 0.452 121.120 120.570 0.164 0.000 2.151 62 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 62 I C 1.713 177.884 176.117 0.091 0.000 1.080 62 I CA 0.951 62.319 61.300 0.114 0.000 1.339 62 I CB -0.385 37.673 38.000 0.096 0.000 1.039 62 I HN 0.161 nan 8.210 nan 0.000 0.409 63 L N 0.000 121.289 121.223 0.109 0.000 2.046 63 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 63 L C 2.346 179.295 176.870 0.132 0.000 1.077 63 L CA 1.832 56.731 54.840 0.098 0.000 0.747 63 L CB -1.329 40.790 42.059 0.099 0.000 0.896 63 L HN 0.216 nan 8.230 nan 0.000 0.432 64 F N 0.059 120.028 119.950 0.032 0.000 2.134 64 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 64 F C 1.982 177.800 175.800 0.029 0.000 1.097 64 F CA 1.310 59.327 58.000 0.028 0.000 1.264 64 F CB -0.304 38.713 39.000 0.028 0.000 1.001 64 F HN -0.012 nan 8.300 nan 0.000 0.479 65 L N 0.559 121.667 121.223 -0.192 0.000 2.650 65 L HA 0.012 4.352 4.340 -0.000 0.000 0.235 65 L C 0.375 177.145 176.870 -0.166 0.000 1.149 65 L CA 0.665 55.343 54.840 -0.269 0.000 0.887 65 L CB -0.968 41.041 42.059 -0.082 0.000 1.021 65 L HN 0.225 nan 8.230 nan 0.000 0.441 66 E N -0.747 119.384 120.200 -0.115 0.000 2.694 66 E HA -0.162 4.188 4.350 -0.000 0.000 0.272 66 E C 0.647 177.228 176.600 -0.032 0.000 1.040 66 E CA 0.261 56.623 56.400 -0.065 0.000 0.809 66 E CB -1.653 27.995 29.700 -0.087 0.000 1.389 66 E HN 0.625 nan 8.360 nan 0.000 0.413 67 G N -0.098 108.695 108.800 -0.011 0.000 2.521 67 G HA2 0.594 4.554 3.960 -0.000 0.000 0.323 67 G HA3 0.594 4.554 3.960 -0.000 0.000 0.323 67 G C -0.646 174.260 174.900 0.009 0.000 1.211 67 G CA -0.792 44.307 45.100 -0.000 0.000 0.979 67 G HN -0.009 nan 8.290 nan 0.000 0.490 68 L N 1.669 122.895 121.223 0.005 0.000 2.277 68 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 68 L C -2.047 174.829 176.870 0.011 0.000 1.028 68 L CA -2.439 52.405 54.840 0.008 0.000 0.835 68 L CB 0.853 42.912 42.059 -0.000 0.000 1.215 68 L HN 0.221 nan 8.230 nan 0.000 0.425 69 P HA 0.077 nan 4.420 nan 0.000 0.267 69 P C -0.304 177.003 177.300 0.012 0.000 1.205 69 P CA -0.081 63.035 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 3.310 122.012 118.700 0.003 0.000 2.485 70 N HA 0.160 4.899 4.740 -0.000 0.000 0.243 70 N C -0.445 175.062 175.510 -0.004 0.000 0.987 70 N CA -0.237 52.810 53.050 -0.006 0.000 0.940 70 N CB -0.019 38.457 38.487 -0.018 0.000 1.122 70 N HN 0.126 nan 8.380 nan 0.000 0.509 71 L N 2.815 124.037 121.223 -0.001 0.000 2.818 71 L HA 0.286 4.626 4.340 -0.000 0.000 0.243 71 L C 1.714 178.579 176.870 -0.009 0.000 1.185 71 L CA 0.113 54.952 54.840 -0.002 0.000 0.988 71 L CB 0.329 42.389 42.059 0.002 0.000 1.292 71 L HN 0.547 nan 8.230 nan 0.000 0.519 72 Q N -0.268 119.525 119.800 -0.012 0.000 2.259 72 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 72 Q C -0.047 175.943 176.000 -0.017 0.000 0.938 72 Q CA 0.864 56.658 55.803 -0.014 0.000 0.872 72 Q CB 0.560 29.290 28.738 -0.014 0.000 0.971 72 Q HN 0.260 nan 8.270 nan 0.000 0.494 73 D N 0.784 121.173 120.400 -0.019 0.000 2.225 73 D HA 0.282 4.922 4.640 -0.000 0.000 0.248 73 D C -1.082 175.205 176.300 -0.021 0.000 1.096 73 D CA -0.230 53.757 54.000 -0.021 0.000 0.863 73 D CB 1.565 42.350 40.800 -0.024 0.000 1.156 73 D HN 0.129 nan 8.370 nan 0.000 0.450 74 L N 2.190 123.400 121.223 -0.021 0.000 2.349 74 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 74 L C 0.540 177.397 176.870 -0.023 0.000 0.996 74 L CA -0.367 54.460 54.840 -0.022 0.000 0.825 74 L CB 1.668 43.713 42.059 -0.023 0.000 1.243 74 L HN 0.404 nan 8.230 nan 0.000 0.412 75 G N 2.863 111.649 108.800 -0.023 0.000 2.631 75 G HA2 0.069 4.029 3.960 -0.000 0.000 0.271 75 G HA3 0.069 4.029 3.960 -0.000 0.000 0.271 75 G C -0.536 174.350 174.900 -0.023 0.000 1.302 75 G CA -0.608 44.478 45.100 -0.022 0.000 1.002 75 G HN 0.681 nan 8.290 nan 0.000 0.519 76 K N -0.080 120.308 120.400 -0.020 0.000 2.349 76 K HA 0.169 4.489 4.320 -0.000 0.000 0.289 76 K C -0.369 176.215 176.600 -0.027 0.000 1.064 76 K CA -0.613 55.663 56.287 -0.020 0.000 0.947 76 K CB 0.206 32.698 32.500 -0.013 0.000 1.007 76 K HN 0.082 nan 8.250 nan 0.000 0.478 77 L N 4.038 125.241 121.223 -0.033 0.000 2.453 77 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 77 L C 0.161 177.016 176.870 -0.027 0.000 1.182 77 L CA 0.577 55.389 54.840 -0.046 0.000 0.858 77 L CB 0.420 42.447 42.059 -0.053 0.000 1.120 77 L HN 0.582 nan 8.230 nan 0.000 0.474 78 N N 3.780 122.467 118.700 -0.022 0.000 2.531 78 N HA 0.268 5.008 4.740 -0.000 0.000 0.268 78 N C 0.323 175.867 175.510 0.057 0.000 1.023 78 N CA -0.448 52.612 53.050 0.016 0.000 0.896 78 N CB 0.733 39.235 38.487 0.024 0.000 1.233 78 N HN 0.340 nan 8.380 nan 0.000 0.512 79 I N 1.418 122.033 120.570 0.074 0.000 2.385 79 I HA 0.300 4.470 4.170 -0.000 0.000 0.244 79 I C 1.428 177.685 176.117 0.234 0.000 1.089 79 I CA 1.224 62.623 61.300 0.165 0.000 1.410 79 I CB -1.760 36.289 38.000 0.082 0.000 1.117 79 I HN 0.725 nan 8.210 nan 0.000 0.429 80 G N 1.217 110.093 108.800 0.125 0.000 2.730 80 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 80 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 80 G C 0.081 175.047 174.900 0.111 0.000 1.343 80 G CA -0.101 45.059 45.100 0.100 0.000 0.826 80 G HN 0.378 nan 8.290 nan 0.000 0.582 81 E N -0.226 120.044 120.200 0.117 0.000 2.514 81 E HA 0.233 4.583 4.350 -0.000 0.000 0.215 81 E C 0.236 176.980 176.600 0.239 0.000 0.946 81 E CA 0.629 57.133 56.400 0.173 0.000 1.038 81 E CB 0.582 30.355 29.700 0.121 0.000 1.069 81 E HN 0.774 nan 8.360 nan 0.000 0.503 82 D N -1.487 119.011 120.400 0.163 0.000 2.523 82 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 82 D C 1.004 177.423 176.300 0.198 0.000 1.094 82 D CA -0.852 53.225 54.000 0.129 0.000 0.942 82 D CB 1.200 42.000 40.800 -0.000 0.000 1.447 82 D HN -0.263 nan 8.370 nan 0.000 0.479 83 V N 0.234 120.305 119.914 0.262 0.000 2.233 83 V HA -0.321 3.798 4.120 -0.000 0.000 0.252 83 V C 2.333 178.528 176.094 0.169 0.000 1.063 83 V CA 2.468 64.991 62.300 0.370 0.000 1.032 83 V CB -0.802 31.198 31.823 0.296 0.000 0.645 83 V HN 0.731 nan 8.190 nan 0.000 0.446 84 E N -0.314 119.914 120.200 0.048 0.000 2.012 84 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 84 E C 2.360 178.972 176.600 0.019 0.000 1.007 84 E CA 1.835 58.226 56.400 -0.015 0.000 0.816 84 E CB -0.194 29.474 29.700 -0.053 0.000 0.762 84 E HN 0.693 nan 8.360 nan 0.000 0.451 85 E N -0.051 120.168 120.200 0.031 0.000 2.114 85 E HA -0.256 4.093 4.350 -0.000 0.000 0.199 85 E C 2.259 178.884 176.600 0.041 0.000 1.008 85 E CA 2.264 58.686 56.400 0.037 0.000 0.810 85 E CB -0.110 29.617 29.700 0.046 0.000 0.739 85 E HN 0.394 nan 8.360 nan 0.000 0.456 86 M N -1.078 118.533 119.600 0.018 0.000 2.193 86 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 86 M C 1.925 178.209 176.300 -0.026 0.000 1.071 86 M CA 0.869 56.090 55.300 -0.133 0.000 1.140 86 M CB -0.302 31.962 32.600 -0.559 0.000 1.369 86 M HN 0.022 nan 8.290 nan 0.000 0.423 87 L N 1.176 122.454 121.223 0.091 0.000 2.042 87 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 87 L C 2.839 179.781 176.870 0.120 0.000 1.076 87 L CA 1.872 56.802 54.840 0.150 0.000 0.749 87 L CB -1.252 40.850 42.059 0.072 0.000 0.893 87 L HN 0.398 nan 8.230 nan 0.000 0.432 88 R N -1.454 119.086 120.500 0.068 0.000 2.096 88 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 88 R C 2.588 178.933 176.300 0.076 0.000 1.127 88 R CA 1.382 57.515 56.100 0.054 0.000 0.968 88 R CB -0.197 30.119 30.300 0.027 0.000 0.861 88 R HN 0.316 nan 8.270 nan 0.000 0.440 89 S N 0.498 116.256 115.700 0.097 0.000 2.356 89 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 89 S C 1.290 175.953 174.600 0.104 0.000 1.032 89 S CA 1.597 59.861 58.200 0.106 0.000 1.005 89 S CB -0.216 63.072 63.200 0.147 0.000 0.867 89 S HN 0.313 nan 8.310 nan 0.000 0.449 90 D N 1.020 121.518 120.400 0.163 0.000 2.149 90 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 90 D C 1.887 178.261 176.300 0.124 0.000 0.990 90 D CA 0.974 55.034 54.000 0.099 0.000 0.839 90 D CB -0.465 40.498 40.800 0.272 0.000 0.948 90 D HN 0.385 nan 8.370 nan 0.000 0.460 91 L N 0.903 122.216 121.223 0.151 0.000 2.056 91 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 91 L C 2.144 179.072 176.870 0.098 0.000 1.078 91 L CA 1.777 56.700 54.840 0.139 0.000 0.749 91 L CB -0.749 41.377 42.059 0.113 0.000 0.901 91 L HN -0.044 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 -0.201 4.119 4.320 -0.000 0.000 0.220 92 A C 2.225 179.838 177.584 0.048 0.000 1.170 92 A CA 2.036 54.105 52.037 0.053 0.000 0.636 92 A CB -0.923 18.102 19.000 0.041 0.000 0.810 92 A HN 0.497 nan 8.150 nan 0.000 0.448 93 L N -0.302 120.945 121.223 0.041 0.000 2.068 93 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 93 L C 2.238 179.141 176.870 0.055 0.000 1.076 93 L CA 1.957 56.810 54.840 0.022 0.000 0.753 93 L CB -0.655 41.384 42.059 -0.033 0.000 0.910 93 L HN 0.366 nan 8.230 nan 0.000 0.439 94 E N -0.426 119.832 120.200 0.096 0.000 2.085 94 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 94 E C 2.183 178.854 176.600 0.118 0.000 0.994 94 E CA 1.053 57.546 56.400 0.155 0.000 0.801 94 E CB -0.309 29.538 29.700 0.244 0.000 0.743 94 E HN 0.296 nan 8.360 nan 0.000 0.453 95 L N 1.750 123.030 121.223 0.095 0.000 2.046 95 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 95 L C 1.849 178.753 176.870 0.057 0.000 1.077 95 L CA 1.683 56.567 54.840 0.072 0.000 0.747 95 L CB -0.859 41.237 42.059 0.062 0.000 0.896 95 L HN 0.014 nan 8.230 nan 0.000 0.432 96 D N -1.001 119.429 120.400 0.050 0.000 2.178 96 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 96 D C 2.101 178.426 176.300 0.043 0.000 0.974 96 D CA 1.290 55.314 54.000 0.040 0.000 0.841 96 D CB -0.129 40.689 40.800 0.030 0.000 0.953 96 D HN 0.388 nan 8.370 nan 0.000 0.478 97 G N 0.494 109.328 108.800 0.056 0.000 2.448 97 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 97 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 97 G C 1.651 176.586 174.900 0.057 0.000 1.135 97 G CA 0.828 45.964 45.100 0.060 0.000 0.784 97 G HN 0.350 nan 8.290 nan 0.000 0.543 98 A N 0.748 123.605 122.820 0.060 0.000 1.897 98 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 98 A C 2.157 179.759 177.584 0.030 0.000 1.181 98 A CA 1.924 53.989 52.037 0.048 0.000 0.620 98 A CB -0.373 18.659 19.000 0.054 0.000 0.821 98 A HN 0.346 nan 8.150 nan 0.000 0.443 99 K N 0.129 120.548 120.400 0.032 0.000 2.020 99 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 99 K C 1.820 178.431 176.600 0.019 0.000 1.050 99 K CA 2.066 58.368 56.287 0.025 0.000 0.929 99 K CB -0.342 32.175 32.500 0.028 0.000 0.714 99 K HN 0.674 nan 8.250 nan 0.000 0.443 100 N N 0.276 118.993 118.700 0.027 0.000 2.120 100 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 100 N C 1.909 177.410 175.510 -0.015 0.000 1.024 100 N CA 1.052 54.120 53.050 0.030 0.000 0.852 100 N CB -0.083 38.431 38.487 0.043 0.000 1.003 100 N HN 0.103 nan 8.380 nan 0.000 0.424 101 L N 0.975 122.194 121.223 -0.008 0.000 2.046 101 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 101 L C 2.474 179.311 176.870 -0.055 0.000 1.077 101 L CA 1.221 56.047 54.840 -0.024 0.000 0.747 101 L CB -0.203 41.862 42.059 0.009 0.000 0.896 101 L HN 0.154 nan 8.230 nan 0.000 0.432 102 R N -0.182 120.298 120.500 -0.033 0.000 2.091 102 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 102 R C 2.166 178.425 176.300 -0.068 0.000 1.136 102 R CA 1.853 57.932 56.100 -0.035 0.000 0.959 102 R CB -0.317 29.977 30.300 -0.011 0.000 0.856 102 R HN 0.543 nan 8.270 nan 0.000 0.437 103 E N 0.506 120.655 120.200 -0.086 0.000 2.047 103 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 103 E C 2.108 178.508 176.600 -0.333 0.000 0.987 103 E CA 1.062 57.390 56.400 -0.121 0.000 0.799 103 E CB -0.219 29.461 29.700 -0.032 0.000 0.752 103 E HN 0.335 nan 8.360 nan 0.000 0.449 104 A N 1.742 124.228 122.820 -0.558 0.000 1.877 104 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 104 A C 2.291 179.671 177.584 -0.341 0.000 1.186 104 A CA 1.225 52.742 52.037 -0.866 0.000 0.620 104 A CB -0.749 17.876 19.000 -0.624 0.000 0.822 104 A HN 0.158 nan 8.150 nan 0.000 0.443 105 I N -0.189 120.272 120.570 -0.182 0.000 2.151 105 I HA -0.264 3.905 4.170 -0.000 0.000 0.243 105 I C 2.689 178.759 176.117 -0.078 0.000 1.080 105 I CA 1.300 62.547 61.300 -0.089 0.000 1.339 105 I CB -0.557 37.412 38.000 -0.051 0.000 1.039 105 I HN 0.409 nan 8.210 nan 0.000 0.409 106 G N -0.434 108.323 108.800 -0.072 0.000 2.440 106 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.218 106 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.218 106 G C 1.618 176.491 174.900 -0.045 0.000 1.154 106 G CA 0.886 45.961 45.100 -0.042 0.000 0.767 106 G HN 0.403 nan 8.290 nan 0.000 0.552 107 Y N 1.821 122.028 120.300 -0.154 0.000 2.184 107 Y HA 0.203 4.753 4.550 -0.000 0.000 0.290 107 Y C 2.913 178.749 175.900 -0.106 0.000 1.129 107 Y CA 1.036 59.077 58.100 -0.099 0.000 1.144 107 Y CB -0.477 37.958 38.460 -0.041 0.000 0.995 107 Y HN 0.247 nan 8.280 nan 0.000 0.513 108 A N 0.365 123.077 122.820 -0.180 0.000 1.903 108 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 108 A C 2.218 179.564 177.584 -0.396 0.000 1.191 108 A CA 2.326 54.217 52.037 -0.243 0.000 0.638 108 A CB -1.357 17.584 19.000 -0.097 0.000 0.823 108 A HN 0.675 nan 8.150 nan 0.000 0.451 109 D N -0.285 119.935 120.400 -0.300 0.000 2.149 109 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 109 D C 2.178 178.190 176.300 -0.480 0.000 0.990 109 D CA 1.986 55.793 54.000 -0.321 0.000 0.839 109 D CB 0.016 40.763 40.800 -0.088 0.000 0.948 109 D HN 0.563 nan 8.370 nan 0.000 0.460 110 S N -0.038 115.398 115.700 -0.440 0.000 2.461 110 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 110 S C 2.001 176.275 174.600 -0.543 0.000 1.005 110 S CA 0.847 58.782 58.200 -0.441 0.000 0.942 110 S CB -0.131 62.910 63.200 -0.265 0.000 0.776 110 S HN 0.208 nan 8.310 nan 0.000 0.514 111 V N -2.097 117.441 119.914 -0.627 0.000 3.577 111 V HA 0.425 4.544 4.120 -0.000 0.000 0.294 111 V C 0.445 176.363 176.094 -0.294 0.000 1.317 111 V CA 0.119 62.178 62.300 -0.402 0.000 1.169 111 V CB -2.114 29.477 31.823 -0.387 0.000 1.011 111 V HN 0.583 nan 8.190 nan 0.000 0.426 112 H N -1.083 117.671 119.070 -0.528 0.000 3.237 112 H HA -0.163 4.393 4.556 -0.000 0.000 0.231 112 H C 0.565 175.425 175.328 -0.780 0.000 1.148 112 H CA 1.143 56.703 56.048 -0.813 0.000 1.155 112 H CB -1.572 28.019 29.762 -0.285 0.000 1.210 112 H HN 0.629 nan 8.280 nan 0.000 0.317 113 D N 0.301 120.421 120.400 -0.467 0.000 2.608 113 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 113 D C 0.618 176.796 176.300 -0.204 0.000 1.123 113 D CA -0.031 53.836 54.000 -0.223 0.000 1.030 113 D CB -0.394 40.346 40.800 -0.099 0.000 1.093 113 D HN 0.387 nan 8.370 nan 0.000 0.497 114 Y N 0.723 121.043 120.300 0.034 0.000 2.352 114 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 114 Y C 2.306 178.222 175.900 0.026 0.000 1.136 114 Y CA 0.711 58.823 58.100 0.020 0.000 1.227 114 Y CB -0.404 38.074 38.460 0.029 0.000 0.991 114 Y HN 0.315 nan 8.280 nan 0.000 0.545 115 V N -1.869 118.147 119.914 0.171 0.000 2.535 115 V HA -0.141 3.978 4.120 -0.000 0.000 0.246 115 V C 2.014 178.163 176.094 0.092 0.000 1.045 115 V CA 2.033 64.405 62.300 0.121 0.000 1.058 115 V CB -0.551 31.337 31.823 0.107 0.000 0.689 115 V HN 0.303 nan 8.190 nan 0.000 0.461 116 S N 0.513 116.269 115.700 0.093 0.000 2.374 116 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 116 S C 2.017 176.655 174.600 0.064 0.000 1.037 116 S CA 2.256 60.509 58.200 0.088 0.000 1.024 116 S CB -0.597 62.660 63.200 0.095 0.000 0.861 116 S HN 0.752 nan 8.310 nan 0.000 0.456 117 R N 1.171 121.700 120.500 0.048 0.000 2.083 117 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 117 R C 1.967 178.293 176.300 0.044 0.000 1.137 117 R CA 2.028 58.151 56.100 0.039 0.000 0.951 117 R CB -0.495 29.835 30.300 0.050 0.000 0.851 117 R HN 0.331 nan 8.270 nan 0.000 0.434 118 D N -0.112 120.324 120.400 0.060 0.000 2.104 118 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 118 D C 2.023 178.329 176.300 0.009 0.000 0.994 118 D CA 1.755 55.778 54.000 0.038 0.000 0.830 118 D CB -0.053 40.775 40.800 0.046 0.000 0.959 118 D HN 0.292 nan 8.370 nan 0.000 0.452 119 M N -0.510 119.093 119.600 0.005 0.000 2.117 119 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 119 M C 1.899 178.166 176.300 -0.055 0.000 1.065 119 M CA 1.338 56.618 55.300 -0.034 0.000 1.114 119 M CB -0.146 32.432 32.600 -0.038 0.000 1.361 119 M HN 0.107 nan 8.290 nan 0.000 0.408 120 M N 0.207 119.804 119.600 -0.006 0.000 2.117 120 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 120 M C 2.103 178.388 176.300 -0.025 0.000 1.065 120 M CA 1.632 56.938 55.300 0.008 0.000 1.114 120 M CB -0.586 32.046 32.600 0.052 0.000 1.361 120 M HN 0.345 nan 8.290 nan 0.000 0.408 121 I N 0.021 120.581 120.570 -0.017 0.000 2.226 121 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 121 I C 2.461 178.555 176.117 -0.038 0.000 1.100 121 I CA 1.104 62.391 61.300 -0.021 0.000 1.374 121 I CB -0.412 37.584 38.000 -0.007 0.000 1.057 121 I HN 0.250 nan 8.210 nan 0.000 0.413 122 E N 0.754 120.927 120.200 -0.045 0.000 2.077 122 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 122 E C 2.241 178.785 176.600 -0.094 0.000 0.989 122 E CA 1.311 57.679 56.400 -0.052 0.000 0.800 122 E CB -0.332 29.343 29.700 -0.042 0.000 0.746 122 E HN 0.527 nan 8.360 nan 0.000 0.452 123 I N 0.562 121.032 120.570 -0.167 0.000 2.179 123 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 123 I C 2.466 178.447 176.117 -0.225 0.000 1.088 123 I CA 0.723 61.816 61.300 -0.345 0.000 1.357 123 I CB -0.261 37.461 38.000 -0.463 0.000 1.051 123 I HN 0.101 nan 8.210 nan 0.000 0.409 124 L N 1.069 122.223 121.223 -0.115 0.000 2.079 124 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 124 L C 2.606 179.447 176.870 -0.049 0.000 1.081 124 L CA 1.733 56.539 54.840 -0.057 0.000 0.752 124 L CB -0.685 41.358 42.059 -0.026 0.000 0.896 124 L HN 0.102 nan 8.230 nan 0.000 0.433 125 R N -0.563 119.907 120.500 -0.050 0.000 2.091 125 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 125 R C 1.848 178.113 176.300 -0.057 0.000 1.136 125 R CA 1.965 58.044 56.100 -0.036 0.000 0.959 125 R CB -0.337 29.948 30.300 -0.025 0.000 0.856 125 R HN 0.428 nan 8.270 nan 0.000 0.437 126 D N 0.372 120.725 120.400 -0.080 0.000 2.117 126 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 126 D C 1.876 177.970 176.300 -0.344 0.000 0.987 126 D CA 1.070 54.986 54.000 -0.141 0.000 0.829 126 D CB -0.169 40.649 40.800 0.029 0.000 0.961 126 D HN 0.280 nan 8.370 nan 0.000 0.460 127 E N 0.684 120.770 120.200 -0.190 0.000 2.051 127 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 127 E C 2.074 178.664 176.600 -0.016 0.000 0.991 127 E CA 0.673 57.018 56.400 -0.091 0.000 0.799 127 E CB -0.317 29.418 29.700 0.059 0.000 0.748 127 E HN 0.394 nan 8.360 nan 0.000 0.449 128 E N 0.293 120.489 120.200 -0.006 0.000 2.085 128 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 128 E C 2.079 178.714 176.600 0.057 0.000 0.994 128 E CA 1.452 57.874 56.400 0.037 0.000 0.801 128 E CB -0.469 29.242 29.700 0.019 0.000 0.743 128 E HN 0.304 nan 8.360 nan 0.000 0.453 129 G N -0.656 108.146 108.800 0.005 0.000 2.446 129 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 129 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 129 G C 1.103 176.114 174.900 0.185 0.000 1.168 129 G CA 1.408 46.541 45.100 0.055 0.000 0.771 129 G HN 0.433 nan 8.290 nan 0.000 0.551 130 H N -0.045 119.135 119.070 0.182 0.000 2.353 130 H HA 0.032 4.588 4.556 -0.000 0.000 0.300 130 H C 2.641 178.149 175.328 0.301 0.000 1.090 130 H CA 0.713 56.908 56.048 0.244 0.000 1.327 130 H CB 0.019 29.929 29.762 0.247 0.000 1.383 130 H HN 0.314 nan 8.280 nan 0.000 0.508 131 I N 0.694 121.466 120.570 0.337 0.000 2.127 131 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 131 I C 2.417 178.665 176.117 0.218 0.000 1.075 131 I CA 1.423 62.872 61.300 0.248 0.000 1.334 131 I CB -0.182 37.917 38.000 0.166 0.000 1.040 131 I HN 0.264 nan 8.210 nan 0.000 0.405 132 D N -0.052 120.467 120.400 0.199 0.000 2.133 132 D HA -0.293 4.347 4.640 -0.000 0.000 0.192 132 D C 1.875 178.299 176.300 0.207 0.000 1.001 132 D CA 1.544 55.646 54.000 0.170 0.000 0.844 132 D CB -0.259 40.636 40.800 0.159 0.000 0.944 132 D HN 0.434 nan 8.370 nan 0.000 0.447 133 W N 0.357 121.726 121.300 0.116 0.000 2.379 133 W HA -0.127 4.533 4.660 -0.000 0.000 0.307 133 W C 2.074 178.660 176.519 0.112 0.000 1.200 133 W CA 0.740 58.151 57.345 0.110 0.000 1.297 133 W CB -0.488 29.046 29.460 0.124 0.000 1.140 133 W HN -0.032 nan 8.180 nan 0.000 0.507 134 L N 1.093 122.444 121.223 0.212 0.000 2.013 134 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 134 L C 2.254 179.051 176.870 -0.122 0.000 1.073 134 L CA 2.183 57.017 54.840 -0.011 0.000 0.753 134 L CB -1.787 40.399 42.059 0.212 0.000 0.890 134 L HN 0.180 nan 8.230 nan 0.000 0.432 135 E N -1.228 118.956 120.200 -0.026 0.000 2.085 135 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 135 E C 1.976 178.513 176.600 -0.106 0.000 0.994 135 E CA 1.805 58.179 56.400 -0.044 0.000 0.801 135 E CB -0.075 29.629 29.700 0.007 0.000 0.743 135 E HN 0.498 nan 8.360 nan 0.000 0.453 136 T N 1.198 115.672 114.554 -0.133 0.000 2.746 136 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 136 T C 1.577 176.145 174.700 -0.221 0.000 1.039 136 T CA 1.000 63.013 62.100 -0.145 0.000 1.142 136 T CB -0.118 68.682 68.868 -0.114 0.000 0.866 136 T HN 0.087 nan 8.240 nan 0.000 0.444 137 E N 1.263 121.218 120.200 -0.408 0.000 2.051 137 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 137 E C 2.350 178.749 176.600 -0.335 0.000 0.991 137 E CA 0.709 56.884 56.400 -0.375 0.000 0.799 137 E CB -0.578 28.740 29.700 -0.638 0.000 0.748 137 E HN 0.444 nan 8.360 nan 0.000 0.449 138 L N 1.185 122.234 121.223 -0.290 0.000 2.079 138 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 138 L C 1.874 178.624 176.870 -0.200 0.000 1.081 138 L CA 1.156 55.852 54.840 -0.240 0.000 0.752 138 L CB -0.292 41.677 42.059 -0.149 0.000 0.896 138 L HN 0.017 nan 8.230 nan 0.000 0.433 139 D N -0.299 120.010 120.400 -0.151 0.000 2.194 139 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 139 D C 2.377 178.618 176.300 -0.099 0.000 0.964 139 D CA 0.824 54.762 54.000 -0.104 0.000 0.846 139 D CB 0.006 40.765 40.800 -0.068 0.000 0.962 139 D HN 0.253 nan 8.370 nan 0.000 0.490 140 L N 0.470 121.632 121.223 -0.102 0.000 2.093 140 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 140 L C 2.390 179.219 176.870 -0.070 0.000 1.085 140 L CA 0.643 55.466 54.840 -0.028 0.000 0.755 140 L CB -0.257 41.854 42.059 0.087 0.000 0.904 140 L HN 0.011 nan 8.230 nan 0.000 0.435 141 I N -0.591 119.804 120.570 -0.291 0.000 2.264 141 I HA -0.301 3.868 4.170 -0.000 0.000 0.248 141 I C 2.586 178.607 176.117 -0.159 0.000 1.111 141 I CA 1.091 62.171 61.300 -0.368 0.000 1.382 141 I CB -0.307 37.343 38.000 -0.583 0.000 1.060 141 I HN 0.401 nan 8.210 nan 0.000 0.418 142 Q N 0.794 120.518 119.800 -0.126 0.000 2.137 142 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 142 Q C 2.137 178.110 176.000 -0.045 0.000 0.960 142 Q CA 1.108 56.866 55.803 -0.076 0.000 0.847 142 Q CB -0.200 28.498 28.738 -0.067 0.000 0.915 142 Q HN 0.545 nan 8.270 nan 0.000 0.448 143 K N 0.759 121.137 120.400 -0.037 0.000 2.062 143 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 143 K C 2.122 178.720 176.600 -0.004 0.000 1.051 143 K CA 1.354 57.630 56.287 -0.017 0.000 0.941 143 K CB -0.079 32.415 32.500 -0.011 0.000 0.719 143 K HN 0.288 nan 8.250 nan 0.000 0.440 144 M N -1.047 118.559 119.600 0.009 0.000 2.441 144 M HA 0.248 4.728 4.480 -0.000 0.000 0.244 144 M C 0.307 176.622 176.300 0.025 0.000 1.122 144 M CA 0.461 55.776 55.300 0.025 0.000 1.041 144 M CB 0.692 33.322 32.600 0.051 0.000 1.438 144 M HN 0.076 nan 8.290 nan 0.000 0.484 145 G N 1.800 110.604 108.800 0.008 0.000 2.733 145 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 145 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 145 G C -0.330 174.583 174.900 0.022 0.000 1.373 145 G CA -0.257 44.843 45.100 -0.000 0.000 0.838 145 G HN 0.382 nan 8.290 nan 0.000 0.588 146 L N 0.643 121.866 121.223 0.001 0.000 2.017 146 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 146 L C 2.884 179.796 176.870 0.071 0.000 1.073 146 L CA 3.085 57.938 54.840 0.021 0.000 0.745 146 L CB -0.905 41.142 42.059 -0.019 0.000 0.894 146 L HN 0.813 nan 8.230 nan 0.000 0.432 147 Q N -0.367 119.453 119.800 0.033 0.000 2.045 147 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 147 Q C 2.105 178.128 176.000 0.039 0.000 0.991 147 Q CA 2.385 58.204 55.803 0.026 0.000 0.851 147 Q CB -0.458 28.283 28.738 0.006 0.000 0.911 147 Q HN 0.688 nan 8.270 nan 0.000 0.418 148 N N -0.645 118.082 118.700 0.044 0.000 2.166 148 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 148 N C 1.667 177.206 175.510 0.049 0.000 1.019 148 N CA 0.739 53.810 53.050 0.035 0.000 0.856 148 N CB -0.121 38.385 38.487 0.032 0.000 0.993 148 N HN 0.231 nan 8.380 nan 0.000 0.426 149 Y N 1.520 121.800 120.300 -0.033 0.000 2.145 149 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 149 Y C 1.998 177.875 175.900 -0.037 0.000 1.145 149 Y CA 1.168 59.244 58.100 -0.041 0.000 1.148 149 Y CB -0.274 38.155 38.460 -0.052 0.000 0.981 149 Y HN -0.033 nan 8.280 nan 0.000 0.507 150 L N 0.954 122.233 121.223 0.094 0.000 2.042 150 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 150 L C 2.623 179.455 176.870 -0.064 0.000 1.076 150 L CA 2.166 57.012 54.840 0.010 0.000 0.749 150 L CB -1.624 40.464 42.059 0.048 0.000 0.893 150 L HN 0.454 nan 8.230 nan 0.000 0.432 151 Q N -0.709 119.063 119.800 -0.047 0.000 2.124 151 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 151 Q C 1.981 177.930 176.000 -0.085 0.000 0.977 151 Q CA 1.741 57.515 55.803 -0.048 0.000 0.850 151 Q CB -0.035 28.685 28.738 -0.029 0.000 0.901 151 Q HN 0.486 nan 8.270 nan 0.000 0.429 152 A N 0.245 122.982 122.820 -0.138 0.000 2.172 152 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 152 A C 1.553 179.016 177.584 -0.203 0.000 1.154 152 A CA 0.848 52.783 52.037 -0.169 0.000 0.701 152 A CB -0.035 18.839 19.000 -0.210 0.000 0.789 152 A HN 0.415 nan 8.150 nan 0.000 0.465 153 Q N -0.905 118.764 119.800 -0.219 0.000 2.319 153 Q HA 0.278 4.618 4.340 -0.000 0.000 0.202 153 Q C 1.556 177.510 176.000 -0.078 0.000 0.896 153 Q CA 0.103 55.801 55.803 -0.175 0.000 0.942 153 Q CB -0.117 28.487 28.738 -0.222 0.000 1.083 153 Q HN 0.738 nan 8.270 nan 0.000 0.510 154 I N 0.624 121.160 120.570 -0.057 0.000 2.315 154 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 154 I C 0.653 176.759 176.117 -0.019 0.000 1.117 154 I CA 1.055 62.343 61.300 -0.021 0.000 1.404 154 I CB 0.252 38.242 38.000 -0.017 0.000 1.071 154 I HN 0.054 nan 8.210 nan 0.000 0.419 155 R N 1.184 121.665 120.500 -0.031 0.000 2.598 155 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 155 R C -0.015 176.266 176.300 -0.031 0.000 0.984 155 R CA -0.619 55.465 56.100 -0.026 0.000 0.999 155 R CB 0.967 31.252 30.300 -0.025 0.000 1.114 155 R HN 0.137 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 4.350 4.350 -0.000 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