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 3hx7_1_Q DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLGGPE AG 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.294 176.300 -0.009 0.000 0.893 0 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 0 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 1 M N 2.174 121.769 119.600 -0.008 0.000 2.242 1 M HA 0.235 4.715 4.480 -0.000 0.000 0.344 1 M C 0.941 177.237 176.300 -0.005 0.000 1.140 1 M CA 0.128 55.424 55.300 -0.007 0.000 1.160 1 M CB 1.240 33.836 32.600 -0.006 0.000 1.491 1 M HN 0.648 nan 8.290 nan 0.000 0.459 2 S N 0.574 116.272 115.700 -0.004 0.000 2.646 2 S HA 0.400 4.870 4.470 -0.000 0.000 0.273 2 S C -0.099 174.501 174.600 0.001 0.000 1.168 2 S CA -0.511 57.689 58.200 0.000 0.000 1.013 2 S CB 0.966 64.167 63.200 0.001 0.000 1.098 2 S HN 0.707 nan 8.310 nan 0.000 0.544 3 S N -0.446 115.257 115.700 0.005 0.000 2.537 3 S HA 0.285 4.755 4.470 -0.000 0.000 0.301 3 S C 0.980 175.576 174.600 -0.007 0.000 1.092 3 S CA -0.552 57.648 58.200 -0.002 0.000 1.048 3 S CB 1.334 64.534 63.200 0.000 0.000 1.053 3 S HN 0.744 nan 8.310 nan 0.000 0.501 4 Q N 3.158 122.951 119.800 -0.012 0.000 2.291 4 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 4 Q C 1.460 177.447 176.000 -0.022 0.000 0.976 4 Q CA 1.804 57.597 55.803 -0.015 0.000 0.875 4 Q CB -0.629 28.100 28.738 -0.015 0.000 0.927 4 Q HN 0.878 nan 8.270 nan 0.000 0.450 5 I N -2.561 117.991 120.570 -0.029 0.000 4.070 5 I HA 0.251 4.421 4.170 -0.000 0.000 0.328 5 I C 0.838 176.926 176.117 -0.049 0.000 1.298 5 I CA -0.743 60.530 61.300 -0.045 0.000 1.173 5 I CB 0.170 38.134 38.000 -0.061 0.000 1.051 5 I HN -0.088 nan 8.210 nan 0.000 0.409 6 R N 3.159 123.643 120.500 -0.027 0.000 2.480 6 R HA 0.090 4.430 4.340 -0.000 0.000 0.303 6 R C -0.396 175.906 176.300 0.002 0.000 0.985 6 R CA 0.590 56.688 56.100 -0.002 0.000 1.051 6 R CB 0.252 30.577 30.300 0.042 0.000 0.935 6 R HN 0.533 nan 8.270 nan 0.000 0.410 7 Q N 3.984 123.785 119.800 0.001 0.000 2.280 7 Q HA 0.076 4.416 4.340 -0.000 0.000 0.259 7 Q C -1.037 174.980 176.000 0.027 0.000 0.964 7 Q CA -0.526 55.279 55.803 0.003 0.000 0.844 7 Q CB 1.171 29.892 28.738 -0.028 0.000 1.334 7 Q HN 0.824 nan 8.270 nan 0.000 0.423 8 N N 2.075 120.804 118.700 0.048 0.000 2.782 8 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 8 N C -1.956 173.636 175.510 0.138 0.000 1.101 8 N CA 0.898 53.986 53.050 0.062 0.000 0.764 8 N CB -1.037 37.474 38.487 0.040 0.000 1.122 8 N HN 0.583 nan 8.380 nan 0.000 0.561 9 Y N 1.475 121.757 120.300 -0.030 0.000 2.593 9 Y HA 0.457 5.007 4.550 -0.000 0.000 0.331 9 Y C 0.115 175.999 175.900 -0.027 0.000 0.986 9 Y CA -1.036 57.047 58.100 -0.028 0.000 1.262 9 Y CB -0.045 38.392 38.460 -0.038 0.000 1.098 9 Y HN 0.190 nan 8.280 nan 0.000 0.506 10 S N 1.368 116.949 115.700 -0.199 0.000 2.558 10 S HA -0.017 4.453 4.470 -0.000 0.000 0.288 10 S C 1.430 175.821 174.600 -0.349 0.000 1.318 10 S CA 0.084 58.154 58.200 -0.218 0.000 1.056 10 S CB 0.880 63.990 63.200 -0.150 0.000 0.853 10 S HN 0.760 nan 8.310 nan 0.000 0.505 11 T N -0.666 113.760 114.554 -0.214 0.000 2.833 11 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 11 T C 0.942 175.526 174.700 -0.193 0.000 1.054 11 T CA 1.356 63.339 62.100 -0.195 0.000 1.135 11 T CB -0.467 68.335 68.868 -0.111 0.000 0.869 11 T HN 0.562 nan 8.240 nan 0.000 0.466 12 D N 1.484 121.786 120.400 -0.164 0.000 2.077 12 D HA -0.052 4.588 4.640 -0.000 0.000 0.193 12 D C 2.399 178.603 176.300 -0.159 0.000 0.989 12 D CA 1.013 54.937 54.000 -0.127 0.000 0.831 12 D CB -0.752 39.992 40.800 -0.093 0.000 0.979 12 D HN 0.244 nan 8.370 nan 0.000 0.449 13 V N 1.297 121.086 119.914 -0.208 0.000 2.453 13 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 13 V C 2.384 178.314 176.094 -0.274 0.000 1.068 13 V CA 1.735 63.908 62.300 -0.212 0.000 1.070 13 V CB -0.452 31.238 31.823 -0.222 0.000 0.664 13 V HN 0.273 nan 8.190 nan 0.000 0.461 14 E N -0.051 119.881 120.200 -0.447 0.000 2.072 14 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 14 E C 2.282 178.808 176.600 -0.124 0.000 0.985 14 E CA 1.291 57.495 56.400 -0.327 0.000 0.801 14 E CB -0.115 29.379 29.700 -0.343 0.000 0.750 14 E HN 0.593 nan 8.360 nan 0.000 0.452 15 A N 1.320 124.067 122.820 -0.122 0.000 1.873 15 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 15 A C 2.415 179.971 177.584 -0.046 0.000 1.186 15 A CA 1.637 53.630 52.037 -0.074 0.000 0.616 15 A CB -0.769 18.190 19.000 -0.068 0.000 0.823 15 A HN 0.374 nan 8.150 nan 0.000 0.442 16 A N -0.603 122.188 122.820 -0.048 0.000 1.986 16 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 16 A C 2.217 179.801 177.584 0.000 0.000 1.171 16 A CA 1.941 53.967 52.037 -0.019 0.000 0.640 16 A CB -0.855 18.133 19.000 -0.020 0.000 0.811 16 A HN 0.391 nan 8.150 nan 0.000 0.451 17 V N 0.504 120.418 119.914 -0.001 0.000 2.379 17 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 17 V C 2.319 178.425 176.094 0.020 0.000 1.044 17 V CA 1.939 64.254 62.300 0.025 0.000 1.036 17 V CB -0.791 31.073 31.823 0.069 0.000 0.664 17 V HN 0.562 nan 8.190 nan 0.000 0.453 18 N N 0.241 118.937 118.700 -0.006 0.000 2.166 18 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 18 N C 2.217 177.733 175.510 0.010 0.000 1.019 18 N CA 1.781 54.812 53.050 -0.031 0.000 0.856 18 N CB -0.175 38.265 38.487 -0.078 0.000 0.993 18 N HN 0.586 nan 8.380 nan 0.000 0.426 19 S N 0.665 116.376 115.700 0.018 0.000 2.357 19 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 19 S C 1.969 176.617 174.600 0.081 0.000 1.031 19 S CA 0.528 58.753 58.200 0.042 0.000 0.982 19 S CB -0.459 62.758 63.200 0.028 0.000 0.853 19 S HN 0.219 nan 8.310 nan 0.000 0.458 20 L N 1.760 123.032 121.223 0.081 0.000 2.265 20 L HA 0.119 4.459 4.340 -0.000 0.000 0.215 20 L C 2.163 179.155 176.870 0.203 0.000 1.117 20 L CA 1.206 56.128 54.840 0.135 0.000 0.782 20 L CB -0.487 41.614 42.059 0.070 0.000 0.914 20 L HN 0.277 nan 8.230 nan 0.000 0.441 21 V N -0.182 119.821 119.914 0.147 0.000 2.453 21 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 21 V C 2.442 178.653 176.094 0.195 0.000 1.048 21 V CA 1.721 64.135 62.300 0.190 0.000 1.049 21 V CB -0.852 31.063 31.823 0.154 0.000 0.672 21 V HN 0.629 nan 8.190 nan 0.000 0.457 22 N N 0.194 118.985 118.700 0.150 0.000 2.188 22 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 22 N C 1.900 177.498 175.510 0.147 0.000 1.018 22 N CA 1.221 54.342 53.050 0.118 0.000 0.858 22 N CB 0.017 38.559 38.487 0.093 0.000 0.989 22 N HN 0.329 nan 8.380 nan 0.000 0.426 23 L N 0.662 121.998 121.223 0.190 0.000 1.989 23 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 23 L C 1.900 178.889 176.870 0.200 0.000 1.071 23 L CA 1.573 56.517 54.840 0.173 0.000 0.749 23 L CB -0.942 41.231 42.059 0.190 0.000 0.890 23 L HN 0.190 nan 8.230 nan 0.000 0.431 24 Y N -1.083 119.331 120.300 0.190 0.000 2.274 24 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 24 Y C 2.331 178.458 175.900 0.378 0.000 1.145 24 Y CA 1.124 59.403 58.100 0.297 0.000 1.203 24 Y CB -0.473 38.228 38.460 0.402 0.000 0.984 24 Y HN 0.128 nan 8.280 nan 0.000 0.533 25 L N -0.706 120.744 121.223 0.378 0.000 2.093 25 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 25 L C 2.552 179.531 176.870 0.182 0.000 1.085 25 L CA 1.396 56.342 54.840 0.177 0.000 0.755 25 L CB -0.449 41.526 42.059 -0.140 0.000 0.904 25 L HN 0.235 nan 8.230 nan 0.000 0.435 26 Q N -0.572 119.319 119.800 0.153 0.000 1.965 26 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 26 Q C 2.390 178.463 176.000 0.122 0.000 0.981 26 Q CA 1.733 57.629 55.803 0.154 0.000 0.834 26 Q CB -0.224 28.572 28.738 0.098 0.000 0.900 26 Q HN 0.537 nan 8.270 nan 0.000 0.426 27 A N 0.203 123.042 122.820 0.032 0.000 1.927 27 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 27 A C 2.154 179.735 177.584 -0.005 0.000 1.185 27 A CA 2.190 54.167 52.037 -0.100 0.000 0.639 27 A CB -1.080 17.823 19.000 -0.162 0.000 0.820 27 A HN 0.451 nan 8.150 nan 0.000 0.451 28 S N -2.255 113.563 115.700 0.197 0.000 2.368 28 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 28 S C 1.945 176.719 174.600 0.289 0.000 1.030 28 S CA 1.509 59.880 58.200 0.285 0.000 0.999 28 S CB -0.520 62.891 63.200 0.352 0.000 0.844 28 S HN 0.599 nan 8.310 nan 0.000 0.459 29 Y N 2.430 122.786 120.300 0.094 0.000 2.114 29 Y HA -0.062 4.488 4.550 0.000 0.000 0.284 29 Y C 2.785 178.702 175.900 0.028 0.000 1.143 29 Y CA 1.845 59.988 58.100 0.071 0.000 1.135 29 Y CB -1.297 37.194 38.460 0.051 0.000 0.980 29 Y HN 0.257 nan 8.280 nan 0.000 0.499 30 T N -0.018 114.537 114.554 0.002 0.000 2.699 30 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 30 T C 1.590 176.090 174.700 -0.333 0.000 1.036 30 T CA 1.994 63.958 62.100 -0.226 0.000 1.147 30 T CB -0.564 68.075 68.868 -0.381 0.000 0.862 30 T HN 0.333 nan 8.240 nan 0.000 0.446 31 Y N 0.297 120.522 120.300 -0.124 0.000 2.509 31 Y HA 0.140 4.690 4.550 -0.000 0.000 0.293 31 Y C 1.877 177.772 175.900 -0.009 0.000 1.133 31 Y CA -0.302 57.702 58.100 -0.160 0.000 1.283 31 Y CB -0.505 37.909 38.460 -0.078 0.000 1.001 31 Y HN 0.145 nan 8.280 nan 0.000 0.555 32 L N -1.315 120.048 121.223 0.233 0.000 2.131 32 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 32 L C 2.530 179.619 176.870 0.365 0.000 1.087 32 L CA 1.540 56.585 54.840 0.342 0.000 0.767 32 L CB -0.925 41.360 42.059 0.377 0.000 0.917 32 L HN 0.105 nan 8.230 nan 0.000 0.441 33 S N -0.742 115.072 115.700 0.189 0.000 2.343 33 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 33 S C 2.053 176.803 174.600 0.250 0.000 1.033 33 S CA 1.702 60.049 58.200 0.245 0.000 1.014 33 S CB -0.441 62.927 63.200 0.281 0.000 0.915 33 S HN 0.440 nan 8.310 nan 0.000 0.435 34 L N 0.962 122.075 121.223 -0.184 0.000 2.013 34 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 34 L C 2.780 179.827 176.870 0.294 0.000 1.073 34 L CA 1.423 56.053 54.840 -0.350 0.000 0.753 34 L CB -1.071 40.369 42.059 -1.033 0.000 0.890 34 L HN 0.517 nan 8.230 nan 0.000 0.432 35 G N -0.718 108.244 108.800 0.269 0.000 2.440 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 35 G C 1.324 176.293 174.900 0.116 0.000 1.154 35 G CA 0.681 45.928 45.100 0.245 0.000 0.767 35 G HN 0.274 nan 8.290 nan 0.000 0.552 36 F N -1.256 118.857 119.950 0.271 0.000 2.512 36 F HA 0.191 4.718 4.527 -0.000 0.000 0.296 36 F C 2.160 178.106 175.800 0.243 0.000 1.110 36 F CA -0.015 58.121 58.000 0.227 0.000 1.446 36 F CB -0.215 38.889 39.000 0.173 0.000 1.092 36 F HN 0.183 nan 8.300 nan 0.000 0.554 37 Y N 0.161 120.631 120.300 0.283 0.000 2.114 37 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 37 Y C 1.648 177.544 175.900 -0.007 0.000 1.143 37 Y CA 1.585 59.752 58.100 0.112 0.000 1.135 37 Y CB -0.907 37.600 38.460 0.078 0.000 0.980 37 Y HN -0.014 nan 8.280 nan 0.000 0.499 38 F N 0.311 120.417 119.950 0.260 0.000 2.805 38 F HA 0.013 4.540 4.527 -0.000 0.000 0.301 38 F C 1.487 177.300 175.800 0.022 0.000 1.196 38 F CA 1.229 59.288 58.000 0.099 0.000 1.439 38 F CB -0.305 38.835 39.000 0.234 0.000 1.117 38 F HN 0.189 nan 8.300 nan 0.000 0.581 39 D N -0.623 119.858 120.400 0.135 0.000 2.441 39 D HA 0.072 4.712 4.640 -0.000 0.000 0.210 39 D C 0.672 177.004 176.300 0.054 0.000 1.102 39 D CA 0.024 54.074 54.000 0.084 0.000 0.840 39 D CB 0.332 41.161 40.800 0.048 0.000 0.990 39 D HN -0.010 nan 8.370 nan 0.000 0.505 40 R N 0.787 121.283 120.500 -0.006 0.000 2.570 40 R HA 0.079 4.419 4.340 -0.000 0.000 0.277 40 R C 0.996 177.268 176.300 -0.048 0.000 1.039 40 R CA 0.468 56.543 56.100 -0.042 0.000 1.065 40 R CB 0.588 30.793 30.300 -0.158 0.000 0.964 40 R HN 0.230 nan 8.270 nan 0.000 0.428 41 D N 1.214 121.602 120.400 -0.020 0.000 2.228 41 D HA -0.220 4.420 4.640 -0.000 0.000 0.203 41 D C 0.563 176.843 176.300 -0.034 0.000 0.988 41 D CA 1.434 55.425 54.000 -0.015 0.000 0.864 41 D CB -0.078 40.720 40.800 -0.003 0.000 0.928 41 D HN 0.639 nan 8.370 nan 0.000 0.469 42 D N -0.636 119.727 120.400 -0.062 0.000 2.370 42 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 42 D C 0.994 177.231 176.300 -0.105 0.000 1.143 42 D CA -0.260 53.700 54.000 -0.068 0.000 0.834 42 D CB 0.537 41.302 40.800 -0.058 0.000 0.944 42 D HN 0.327 nan 8.370 nan 0.000 0.504 43 V N -0.618 119.222 119.914 -0.122 0.000 3.161 43 V HA 0.331 4.451 4.120 -0.000 0.000 0.228 43 V C 0.976 177.064 176.094 -0.010 0.000 1.415 43 V CA -0.022 62.198 62.300 -0.134 0.000 1.285 43 V CB -0.309 31.275 31.823 -0.399 0.000 1.100 43 V HN 0.292 nan 8.190 nan 0.000 0.478 44 A N 1.625 124.441 122.820 -0.007 0.000 1.949 44 A HA -0.211 4.109 4.320 -0.000 0.000 0.255 44 A C 0.071 177.696 177.584 0.068 0.000 1.286 44 A CA 1.139 53.196 52.037 0.033 0.000 0.755 44 A CB -1.596 17.412 19.000 0.014 0.000 1.161 44 A HN 0.540 nan 8.150 nan 0.000 0.308 45 L N 0.864 122.165 121.223 0.130 0.000 2.556 45 L HA 0.205 4.545 4.340 -0.000 0.000 0.243 45 L C 1.438 178.351 176.870 0.072 0.000 1.331 45 L CA 0.061 54.965 54.840 0.108 0.000 0.927 45 L CB 0.698 42.864 42.059 0.178 0.000 1.219 45 L HN 0.841 nan 8.230 nan 0.000 0.490 46 E N 1.536 121.759 120.200 0.039 0.000 2.169 46 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 46 E C 1.821 178.427 176.600 0.010 0.000 1.016 46 E CA 1.900 58.315 56.400 0.025 0.000 0.817 46 E CB 0.288 29.986 29.700 -0.003 0.000 0.736 46 E HN 0.787 nan 8.360 nan 0.000 0.462 47 G N 0.332 109.108 108.800 -0.041 0.000 2.414 47 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 47 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 47 G C 1.650 176.484 174.900 -0.110 0.000 1.188 47 G CA 0.888 45.943 45.100 -0.075 0.000 0.783 47 G HN 0.253 nan 8.290 nan 0.000 0.537 48 V N 0.847 120.630 119.914 -0.218 0.000 2.490 48 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 48 V C 3.027 178.981 176.094 -0.234 0.000 1.061 48 V CA 2.101 64.141 62.300 -0.433 0.000 1.064 48 V CB -0.079 31.303 31.823 -0.735 0.000 0.670 48 V HN 0.490 nan 8.190 nan 0.000 0.461 49 S N -0.911 114.789 115.700 -0.000 0.000 2.345 49 S HA -0.267 4.203 4.470 -0.000 0.000 0.220 49 S C 2.150 176.807 174.600 0.095 0.000 1.031 49 S CA 1.658 59.946 58.200 0.147 0.000 0.996 49 S CB -0.523 62.756 63.200 0.132 0.000 0.882 49 S HN 0.762 nan 8.310 nan 0.000 0.445 50 H N -0.604 118.453 119.070 -0.022 0.000 2.352 50 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 50 H C 2.080 177.400 175.328 -0.014 0.000 1.097 50 H CA 1.948 57.979 56.048 -0.028 0.000 1.311 50 H CB -0.519 29.224 29.762 -0.031 0.000 1.377 50 H HN 0.572 nan 8.280 nan 0.000 0.504 51 F N 0.694 120.531 119.950 -0.188 0.000 2.069 51 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 51 F C 2.105 177.703 175.800 -0.337 0.000 1.113 51 F CA 1.670 59.477 58.000 -0.323 0.000 1.214 51 F CB -0.981 37.733 39.000 -0.477 0.000 0.978 51 F HN 0.061 nan 8.300 nan 0.000 0.474 52 F N 0.112 119.993 119.950 -0.115 0.000 2.407 52 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 52 F C 2.399 178.050 175.800 -0.249 0.000 1.097 52 F CA 0.412 58.261 58.000 -0.251 0.000 1.422 52 F CB -0.254 38.757 39.000 0.017 0.000 1.067 52 F HN -0.127 nan 8.300 nan 0.000 0.539 53 R N 0.346 120.811 120.500 -0.059 0.000 2.075 53 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 53 R C 1.893 178.074 176.300 -0.198 0.000 1.114 53 R CA 1.178 57.217 56.100 -0.103 0.000 0.972 53 R CB -0.365 29.843 30.300 -0.152 0.000 0.869 53 R HN 0.366 nan 8.270 nan 0.000 0.437 54 E N 0.899 120.891 120.200 -0.347 0.000 2.077 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 54 E C 2.043 178.435 176.600 -0.348 0.000 0.989 54 E CA 0.860 57.050 56.400 -0.351 0.000 0.800 54 E CB -0.050 29.407 29.700 -0.405 0.000 0.746 54 E HN 0.243 nan 8.360 nan 0.000 0.452 55 L N 0.452 121.367 121.223 -0.513 0.000 2.191 55 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 55 L C 2.421 179.037 176.870 -0.423 0.000 1.103 55 L CA 0.668 55.117 54.840 -0.652 0.000 0.769 55 L CB -0.288 41.062 42.059 -1.180 0.000 0.908 55 L HN 0.165 nan 8.230 nan 0.000 0.438 56 A N -0.441 122.262 122.820 -0.196 0.000 1.929 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 56 A C 2.149 179.741 177.584 0.013 0.000 1.176 56 A CA 1.532 53.608 52.037 0.065 0.000 0.628 56 A CB -0.278 18.808 19.000 0.144 0.000 0.816 56 A HN 0.324 nan 8.150 nan 0.000 0.444 57 E N 0.173 120.334 120.200 -0.065 0.000 2.208 57 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 57 E C 1.834 178.372 176.600 -0.103 0.000 0.988 57 E CA 1.170 57.525 56.400 -0.075 0.000 0.828 57 E CB -0.153 29.494 29.700 -0.088 0.000 0.763 57 E HN 0.705 nan 8.360 nan 0.000 0.478 58 E N -0.299 119.827 120.200 -0.122 0.000 2.152 58 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 58 E C 1.645 178.224 176.600 -0.036 0.000 0.983 58 E CA 0.704 57.039 56.400 -0.108 0.000 0.818 58 E CB 0.155 29.767 29.700 -0.147 0.000 0.758 58 E HN 0.041 nan 8.360 nan 0.000 0.467 59 K N 0.561 120.972 120.400 0.017 0.000 2.167 59 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 59 K C 1.992 178.558 176.600 -0.057 0.000 1.052 59 K CA 0.537 56.922 56.287 0.164 0.000 0.956 59 K CB -0.225 32.401 32.500 0.209 0.000 0.735 59 K HN 0.046 nan 8.250 nan 0.000 0.451 60 R N 1.700 122.032 120.500 -0.279 0.000 2.073 60 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 60 R C 1.782 177.684 176.300 -0.664 0.000 1.134 60 R CA 1.556 57.172 56.100 -0.807 0.000 0.952 60 R CB 0.013 30.103 30.300 -0.350 0.000 0.850 60 R HN 0.223 nan 8.270 nan 0.000 0.433 61 E N -1.138 118.889 120.200 -0.288 0.000 2.265 61 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 61 E C 1.697 178.210 176.600 -0.144 0.000 0.996 61 E CA 0.942 57.230 56.400 -0.185 0.000 0.832 61 E CB -0.032 29.583 29.700 -0.142 0.000 0.756 61 E HN 0.597 nan 8.360 nan 0.000 0.491 62 G N 0.698 109.445 108.800 -0.089 0.000 2.408 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 62 G C 1.346 176.274 174.900 0.046 0.000 1.156 62 G CA 0.647 45.762 45.100 0.026 0.000 0.793 62 G HN 0.372 nan 8.290 nan 0.000 0.535 63 Y N -0.082 120.278 120.300 0.101 0.000 2.523 63 Y HA 0.409 4.959 4.550 -0.000 0.000 0.279 63 Y C 1.940 177.913 175.900 0.122 0.000 1.139 63 Y CA -0.021 58.133 58.100 0.089 0.000 1.296 63 Y CB -0.275 38.292 38.460 0.178 0.000 1.045 63 Y HN 0.258 nan 8.280 nan 0.000 0.538 64 E N 0.660 120.995 120.200 0.227 0.000 2.230 64 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 64 E C 1.994 178.694 176.600 0.167 0.000 0.987 64 E CA 0.199 56.730 56.400 0.218 0.000 0.841 64 E CB 0.027 29.773 29.700 0.076 0.000 0.783 64 E HN 0.456 nan 8.360 nan 0.000 0.481 65 R N 0.588 121.184 120.500 0.161 0.000 2.119 65 R HA 0.012 4.352 4.340 -0.000 0.000 0.222 65 R C 2.134 178.678 176.300 0.408 0.000 1.088 65 R CA 0.483 56.716 56.100 0.221 0.000 0.984 65 R CB 0.111 30.492 30.300 0.135 0.000 0.884 65 R HN 0.133 nan 8.270 nan 0.000 0.447 66 L N 0.440 121.894 121.223 0.385 0.000 2.240 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 66 L C 2.089 179.052 176.870 0.156 0.000 1.106 66 L CA 0.635 55.661 54.840 0.311 0.000 0.793 66 L CB -0.076 42.084 42.059 0.168 0.000 0.927 66 L HN 0.241 nan 8.230 nan 0.000 0.446 67 L N -0.556 120.774 121.223 0.178 0.000 2.131 67 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 67 L C 2.553 179.466 176.870 0.072 0.000 1.087 67 L CA 0.778 55.699 54.840 0.134 0.000 0.767 67 L CB -0.264 41.924 42.059 0.214 0.000 0.917 67 L HN 0.139 nan 8.230 nan 0.000 0.441 68 K N 0.188 120.635 120.400 0.079 0.000 2.097 68 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 68 K C 2.095 178.672 176.600 -0.040 0.000 1.050 68 K CA 1.330 57.636 56.287 0.032 0.000 0.938 68 K CB -0.157 32.373 32.500 0.049 0.000 0.718 68 K HN 0.041 nan 8.250 nan 0.000 0.442 69 M N 0.455 119.999 119.600 -0.093 0.000 2.229 69 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 69 M C 1.875 178.020 176.300 -0.258 0.000 1.063 69 M CA 1.696 56.819 55.300 -0.296 0.000 1.114 69 M CB -0.307 31.819 32.600 -0.790 0.000 1.387 69 M HN 0.207 nan 8.290 nan 0.000 0.420 70 Q N 0.958 120.674 119.800 -0.140 0.000 2.050 70 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 70 Q C 1.602 177.528 176.000 -0.123 0.000 0.980 70 Q CA 2.239 57.989 55.803 -0.090 0.000 0.840 70 Q CB -0.269 28.464 28.738 -0.008 0.000 0.898 70 Q HN 0.492 nan 8.270 nan 0.000 0.424 71 N N -0.173 118.475 118.700 -0.086 0.000 2.142 71 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 71 N C 1.528 176.969 175.510 -0.116 0.000 1.023 71 N CA 1.214 54.219 53.050 -0.076 0.000 0.852 71 N CB -0.159 38.306 38.487 -0.037 0.000 0.998 71 N HN 0.389 nan 8.380 nan 0.000 0.424 72 Q N -0.185 119.532 119.800 -0.139 0.000 2.291 72 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 72 Q C 1.024 176.882 176.000 -0.238 0.000 0.976 72 Q CA 0.788 56.499 55.803 -0.154 0.000 0.875 72 Q CB 0.192 28.854 28.738 -0.126 0.000 0.927 72 Q HN 0.221 nan 8.270 nan 0.000 0.450 73 R N -1.306 118.977 120.500 -0.362 0.000 2.334 73 R HA 0.096 4.436 4.340 -0.000 0.000 0.216 73 R C 1.150 177.228 176.300 -0.369 0.000 0.905 73 R CA 0.728 56.501 56.100 -0.546 0.000 1.064 73 R CB 0.867 30.430 30.300 -1.228 0.000 1.046 73 R HN 0.398 nan 8.270 nan 0.000 0.508 74 G N 0.039 108.716 108.800 -0.205 0.000 2.175 74 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 74 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 74 G C 0.525 175.440 174.900 0.026 0.000 0.982 74 G CA -0.015 45.044 45.100 -0.067 0.000 0.641 74 G HN 0.556 nan 8.290 nan 0.000 0.527 75 G N -0.098 108.744 108.800 0.069 0.000 2.483 75 G HA2 0.513 4.473 3.960 -0.000 0.000 0.248 75 G HA3 0.513 4.473 3.960 -0.000 0.000 0.248 75 G C 0.028 174.967 174.900 0.065 0.000 1.248 75 G CA -0.414 44.825 45.100 0.232 0.000 0.838 75 G HN 0.305 nan 8.290 nan 0.000 0.566 76 R N 0.707 121.224 120.500 0.028 0.000 2.294 76 R HA 0.458 4.798 4.340 -0.000 0.000 0.319 76 R C 0.251 176.492 176.300 -0.098 0.000 0.984 76 R CA -0.709 55.370 56.100 -0.035 0.000 0.861 76 R CB 1.438 31.716 30.300 -0.036 0.000 1.104 76 R HN 0.604 nan 8.270 nan 0.000 0.451 77 A N 4.775 127.499 122.820 -0.159 0.000 2.491 77 A HA 0.275 4.595 4.320 -0.000 0.000 0.261 77 A C -0.041 177.250 177.584 -0.489 0.000 1.101 77 A CA 0.037 51.864 52.037 -0.350 0.000 0.772 77 A CB 0.055 18.818 19.000 -0.395 0.000 1.043 77 A HN 0.626 nan 8.150 nan 0.000 0.501 78 L N 3.703 124.615 121.223 -0.519 0.000 2.377 78 L HA 0.410 4.750 4.340 -0.000 0.000 0.270 78 L C -1.267 175.354 176.870 -0.416 0.000 0.991 78 L CA -0.399 54.203 54.840 -0.397 0.000 0.851 78 L CB 1.086 43.035 42.059 -0.184 0.000 1.218 78 L HN 0.655 nan 8.230 nan 0.000 0.420 79 F N 1.864 121.800 119.950 -0.024 0.000 2.394 79 F HA 0.437 4.964 4.527 0.000 0.000 0.340 79 F C 0.699 176.480 175.800 -0.031 0.000 1.105 79 F CA -0.453 57.525 58.000 -0.037 0.000 1.124 79 F CB 0.923 39.892 39.000 -0.053 0.000 1.145 79 F HN 0.398 nan 8.300 nan 0.000 0.505 80 Q N 0.760 120.666 119.800 0.177 0.000 2.385 80 Q HA 0.304 4.644 4.340 -0.000 0.000 0.262 80 Q C -0.914 175.123 176.000 0.061 0.000 1.050 80 Q CA -0.901 54.955 55.803 0.088 0.000 0.903 80 Q CB 1.026 29.799 28.738 0.059 0.000 1.325 80 Q HN 0.458 nan 8.270 nan 0.000 0.485 81 D N 0.811 121.232 120.400 0.035 0.000 2.424 81 D HA 0.191 4.831 4.640 -0.000 0.000 0.244 81 D C -0.164 176.145 176.300 0.014 0.000 1.134 81 D CA 0.200 54.209 54.000 0.015 0.000 0.881 81 D CB 0.553 41.365 40.800 0.019 0.000 1.191 81 D HN 0.267 nan 8.370 nan 0.000 0.445 82 I N 2.338 122.899 120.570 -0.015 0.000 2.312 82 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 82 I C 0.982 177.151 176.117 0.086 0.000 1.031 82 I CA -0.581 60.720 61.300 0.001 0.000 1.293 82 I CB 0.680 38.617 38.000 -0.106 0.000 1.403 82 I HN 0.048 nan 8.210 nan 0.000 0.484 83 K N 7.611 128.080 120.400 0.116 0.000 2.355 83 K HA 0.107 4.427 4.320 -0.000 0.000 0.270 83 K C 0.127 176.866 176.600 0.233 0.000 1.003 83 K CA -0.449 55.918 56.287 0.134 0.000 0.957 83 K CB 0.733 33.282 32.500 0.083 0.000 0.939 83 K HN 0.617 nan 8.250 nan 0.000 0.482 84 K N 3.586 124.083 120.400 0.163 0.000 2.258 84 K HA 0.243 4.563 4.320 -0.000 0.000 0.264 84 K C -2.451 174.110 176.600 -0.065 0.000 1.007 84 K CA -1.519 54.796 56.287 0.046 0.000 0.941 84 K CB 0.249 32.748 32.500 -0.002 0.000 0.966 84 K HN 0.285 nan 8.250 nan 0.000 0.480 85 P HA -0.063 nan 4.420 nan 0.000 0.265 85 P C -0.064 177.200 177.300 -0.060 0.000 1.193 85 P CA 0.131 63.188 63.100 -0.071 0.000 0.765 85 P CB 0.819 32.496 31.700 -0.039 0.000 0.823 86 A N 2.901 125.714 122.820 -0.013 0.000 2.186 86 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 86 A C 0.704 178.107 177.584 -0.302 0.000 1.159 86 A CA 1.453 53.426 52.037 -0.107 0.000 0.680 86 A CB -0.389 18.585 19.000 -0.042 0.000 0.787 86 A HN 0.515 nan 8.150 nan 0.000 0.467 87 E N -1.592 118.280 120.200 -0.546 0.000 2.383 87 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 87 E C -0.997 175.171 176.600 -0.720 0.000 0.918 87 E CA -0.581 55.312 56.400 -0.845 0.000 0.764 87 E CB 1.289 30.005 29.700 -1.641 0.000 1.252 87 E HN 0.092 nan 8.360 nan 0.000 0.449 88 D N 0.564 120.637 120.400 -0.545 0.000 2.338 88 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 88 D C -0.320 175.755 176.300 -0.374 0.000 0.997 88 D CA 0.816 54.622 54.000 -0.324 0.000 0.880 88 D CB 0.784 41.471 40.800 -0.187 0.000 0.980 88 D HN 0.299 nan 8.370 nan 0.000 0.509 89 E N -0.910 118.937 120.200 -0.587 0.000 2.248 89 E HA 0.256 4.606 4.350 -0.000 0.000 0.267 89 E C -0.391 175.593 176.600 -1.026 0.000 0.877 89 E CA -0.597 55.468 56.400 -0.559 0.000 0.759 89 E CB 1.828 31.433 29.700 -0.158 0.000 1.182 89 E HN 0.040 nan 8.360 nan 0.000 0.418 90 W N 1.861 122.427 121.300 -1.222 0.000 3.220 90 W HA 0.294 4.954 4.660 0.000 0.000 0.328 90 W C 1.096 177.354 176.519 -0.435 0.000 1.205 90 W CA 0.439 57.291 57.345 -0.823 0.000 1.773 90 W CB 0.785 29.756 29.460 -0.815 0.000 1.086 90 W HN 0.944 nan 8.180 nan 0.000 0.622 91 G N 1.318 110.029 108.800 -0.147 0.000 2.512 91 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 91 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 91 G C -0.044 175.024 174.900 0.280 0.000 1.199 91 G CA -0.352 44.817 45.100 0.115 0.000 0.941 91 G HN 0.092 nan 8.290 nan 0.000 0.569 92 K N -0.085 120.474 120.400 0.265 0.000 2.106 92 K HA 0.595 4.915 4.320 -0.000 0.000 0.246 92 K C 1.753 178.612 176.600 0.432 0.000 0.987 92 K CA -0.017 56.464 56.287 0.325 0.000 0.904 92 K CB 0.889 33.511 32.500 0.203 0.000 1.071 92 K HN 0.485 nan 8.250 nan 0.000 0.453 93 T N 1.799 116.632 114.554 0.464 0.000 2.653 93 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 93 T C -1.124 173.723 174.700 0.244 0.000 1.037 93 T CA 1.710 64.016 62.100 0.343 0.000 1.159 93 T CB -0.910 68.025 68.868 0.112 0.000 0.859 93 T HN 0.503 nan 8.240 nan 0.000 0.449 94 P HA -0.023 nan 4.420 nan 0.000 0.218 94 P C 1.160 178.574 177.300 0.190 0.000 1.149 94 P CA 0.976 64.171 63.100 0.158 0.000 0.817 94 P CB -0.045 31.733 31.700 0.129 0.000 0.785 95 D N -0.676 119.855 120.400 0.218 0.000 2.103 95 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 95 D C 2.021 178.480 176.300 0.265 0.000 0.978 95 D CA 1.437 55.565 54.000 0.212 0.000 0.829 95 D CB -0.654 40.260 40.800 0.190 0.000 0.981 95 D HN 0.018 nan 8.370 nan 0.000 0.464 96 A N 1.312 124.348 122.820 0.361 0.000 1.851 96 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 96 A C 2.201 179.976 177.584 0.319 0.000 1.195 96 A CA 2.076 54.328 52.037 0.359 0.000 0.622 96 A CB -0.700 18.693 19.000 0.654 0.000 0.831 96 A HN 0.150 nan 8.150 nan 0.000 0.444 97 M N -0.316 119.516 119.600 0.387 0.000 2.267 97 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 97 M C 1.761 178.212 176.300 0.252 0.000 1.063 97 M CA 1.741 57.257 55.300 0.361 0.000 1.090 97 M CB -0.408 32.324 32.600 0.221 0.000 1.392 97 M HN 0.406 nan 8.290 nan 0.000 0.422 98 K N -1.202 119.317 120.400 0.200 0.000 2.167 98 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 98 K C 1.893 178.574 176.600 0.134 0.000 1.052 98 K CA 0.940 57.318 56.287 0.150 0.000 0.956 98 K CB -0.128 32.451 32.500 0.131 0.000 0.735 98 K HN 0.413 nan 8.250 nan 0.000 0.451 99 A N 1.368 124.273 122.820 0.142 0.000 1.872 99 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 99 A C 2.337 179.944 177.584 0.038 0.000 1.187 99 A CA 1.584 53.682 52.037 0.101 0.000 0.614 99 A CB -0.622 18.465 19.000 0.145 0.000 0.826 99 A HN 0.292 nan 8.150 nan 0.000 0.442 100 A N -0.328 122.536 122.820 0.073 0.000 1.892 100 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 100 A C 2.313 180.010 177.584 0.189 0.000 1.188 100 A CA 2.193 54.339 52.037 0.181 0.000 0.631 100 A CB -0.570 18.739 19.000 0.515 0.000 0.822 100 A HN 0.665 nan 8.150 nan 0.000 0.447 101 M N -0.635 119.069 119.600 0.174 0.000 2.319 101 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 101 M C 2.019 178.370 176.300 0.084 0.000 1.068 101 M CA 1.412 56.789 55.300 0.130 0.000 1.118 101 M CB -0.132 32.538 32.600 0.117 0.000 1.395 101 M HN 0.382 nan 8.290 nan 0.000 0.435 102 A N 0.370 123.233 122.820 0.071 0.000 1.968 102 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 102 A C 1.930 179.530 177.584 0.026 0.000 1.169 102 A CA 1.148 53.214 52.037 0.047 0.000 0.638 102 A CB -0.762 18.268 19.000 0.049 0.000 0.812 102 A HN 0.575 nan 8.150 nan 0.000 0.446 103 L N 0.000 121.228 121.223 0.008 0.000 2.005 103 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 103 L C 2.125 178.990 176.870 -0.008 0.000 1.072 103 L CA 2.294 57.110 54.840 -0.039 0.000 0.744 103 L CB -0.832 41.141 42.059 -0.143 0.000 0.895 103 L HN 0.329 nan 8.230 nan 0.000 0.433 104 E N 0.282 120.509 120.200 0.045 0.000 2.085 104 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 104 E C 2.183 178.807 176.600 0.041 0.000 0.994 104 E CA 1.293 57.727 56.400 0.056 0.000 0.801 104 E CB -0.292 29.462 29.700 0.090 0.000 0.743 104 E HN 0.554 nan 8.360 nan 0.000 0.453 105 K N 0.646 121.070 120.400 0.041 0.000 2.211 105 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 105 K C 2.153 178.770 176.600 0.030 0.000 1.050 105 K CA 0.641 56.950 56.287 0.036 0.000 0.945 105 K CB -0.000 32.521 32.500 0.034 0.000 0.732 105 K HN 0.003 nan 8.250 nan 0.000 0.451 106 K N 1.269 121.681 120.400 0.020 0.000 2.031 106 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 106 K C 2.121 178.734 176.600 0.023 0.000 1.049 106 K CA 0.731 57.028 56.287 0.016 0.000 0.939 106 K CB 0.030 32.532 32.500 0.003 0.000 0.717 106 K HN 0.042 nan 8.250 nan 0.000 0.438 107 L N 1.009 122.236 121.223 0.007 0.000 1.994 107 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 107 L C 2.373 179.294 176.870 0.085 0.000 1.071 107 L CA 1.556 56.410 54.840 0.025 0.000 0.745 107 L CB -0.809 41.208 42.059 -0.071 0.000 0.892 107 L HN 0.317 nan 8.230 nan 0.000 0.431 108 N N -0.071 118.674 118.700 0.074 0.000 2.132 108 N HA -0.285 4.455 4.740 -0.000 0.000 0.191 108 N C 1.859 177.407 175.510 0.064 0.000 1.015 108 N CA 1.493 54.590 53.050 0.079 0.000 0.864 108 N CB -0.030 38.492 38.487 0.057 0.000 1.006 108 N HN 0.183 nan 8.380 nan 0.000 0.430 109 Q N -0.198 119.633 119.800 0.052 0.000 2.123 109 Q HA 0.162 4.502 4.340 -0.000 0.000 0.199 109 Q C 1.856 177.888 176.000 0.053 0.000 0.966 109 Q CA 1.601 57.430 55.803 0.044 0.000 0.845 109 Q CB -0.567 28.192 28.738 0.035 0.000 0.907 109 Q HN 0.434 nan 8.270 nan 0.000 0.439 110 A N 0.095 122.954 122.820 0.065 0.000 1.902 110 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 110 A C 2.059 179.687 177.584 0.073 0.000 1.181 110 A CA 1.358 53.438 52.037 0.073 0.000 0.623 110 A CB -0.735 18.323 19.000 0.097 0.000 0.818 110 A HN 0.434 nan 8.150 nan 0.000 0.443 111 L N -0.629 120.644 121.223 0.084 0.000 1.976 111 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 111 L C 2.573 179.487 176.870 0.074 0.000 1.071 111 L CA 1.312 56.189 54.840 0.063 0.000 0.746 111 L CB -0.724 41.385 42.059 0.083 0.000 0.890 111 L HN 0.356 nan 8.230 nan 0.000 0.432 112 L N -0.345 120.914 121.223 0.059 0.000 2.129 112 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 112 L C 2.195 179.115 176.870 0.082 0.000 1.087 112 L CA 1.066 55.935 54.840 0.048 0.000 0.757 112 L CB -0.683 41.388 42.059 0.020 0.000 0.896 112 L HN 0.358 nan 8.230 nan 0.000 0.434 113 D N -0.194 120.247 120.400 0.069 0.000 2.149 113 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 113 D C 2.074 178.415 176.300 0.068 0.000 0.972 113 D CA 0.880 54.917 54.000 0.062 0.000 0.835 113 D CB -0.005 40.823 40.800 0.046 0.000 0.966 113 D HN 0.172 nan 8.370 nan 0.000 0.476 114 L N 0.631 121.897 121.223 0.071 0.000 2.056 114 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 114 L C 2.168 179.091 176.870 0.088 0.000 1.078 114 L CA 1.738 56.614 54.840 0.060 0.000 0.749 114 L CB -0.675 41.410 42.059 0.043 0.000 0.901 114 L HN 0.111 nan 8.230 nan 0.000 0.433 115 H N -0.157 118.926 119.070 0.022 0.000 2.353 115 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 115 H C 1.897 177.241 175.328 0.028 0.000 1.090 115 H CA 1.533 57.600 56.048 0.031 0.000 1.327 115 H CB 0.196 29.976 29.762 0.031 0.000 1.383 115 H HN 0.464 nan 8.280 nan 0.000 0.508 116 A N 0.916 123.857 122.820 0.202 0.000 2.015 116 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 116 A C 2.507 180.117 177.584 0.042 0.000 1.163 116 A CA 1.175 53.288 52.037 0.127 0.000 0.646 116 A CB -0.591 18.471 19.000 0.103 0.000 0.806 116 A HN 0.430 nan 8.150 nan 0.000 0.448 117 L N -0.340 120.898 121.223 0.026 0.000 2.095 117 L HA 0.134 4.474 4.340 -0.000 0.000 0.204 117 L C 2.319 179.173 176.870 -0.026 0.000 1.080 117 L CA 2.087 56.926 54.840 -0.001 0.000 0.759 117 L CB -0.896 41.161 42.059 -0.003 0.000 0.914 117 L HN 0.249 nan 8.230 nan 0.000 0.439 118 G N -1.564 107.208 108.800 -0.046 0.000 2.448 118 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 118 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 118 G C 1.550 176.396 174.900 -0.091 0.000 1.127 118 G CA 0.890 45.947 45.100 -0.072 0.000 0.766 118 G HN 0.456 nan 8.290 nan 0.000 0.552 119 S N 0.208 115.846 115.700 -0.104 0.000 2.470 119 S HA 0.248 4.718 4.470 -0.000 0.000 0.225 119 S C 2.578 177.163 174.600 -0.025 0.000 1.006 119 S CA 0.667 58.825 58.200 -0.068 0.000 0.934 119 S CB 0.066 63.242 63.200 -0.040 0.000 0.778 119 S HN 0.533 nan 8.310 nan 0.000 0.517 120 A N 1.404 124.213 122.820 -0.018 0.000 1.970 120 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 120 A C 1.793 179.369 177.584 -0.014 0.000 1.170 120 A CA 0.693 52.724 52.037 -0.009 0.000 0.645 120 A CB -0.047 18.950 19.000 -0.006 0.000 0.816 120 A HN 0.175 nan 8.150 nan 0.000 0.447 121 R N 0.637 121.124 120.500 -0.020 0.000 2.388 121 R HA 0.073 4.413 4.340 -0.000 0.000 0.247 121 R C 0.081 176.375 176.300 -0.010 0.000 0.931 121 R CA 0.813 56.901 56.100 -0.020 0.000 1.082 121 R CB -1.329 28.952 30.300 -0.032 0.000 1.135 121 R HN 0.644 nan 8.270 nan 0.000 0.525 122 T N -0.136 114.411 114.554 -0.010 0.000 3.219 122 T HA -0.210 4.140 4.350 -0.000 0.000 0.433 122 T C -0.250 174.456 174.700 0.009 0.000 0.771 122 T CA 0.737 62.835 62.100 -0.003 0.000 2.178 122 T CB -1.243 67.626 68.868 0.002 0.000 1.666 122 T HN 0.189 nan 8.240 nan 0.000 0.607 123 D N 2.159 122.564 120.400 0.008 0.000 2.441 123 D HA 0.298 4.938 4.640 -0.000 0.000 0.287 123 D C -0.763 175.560 176.300 0.039 0.000 1.198 123 D CA -2.384 51.644 54.000 0.046 0.000 0.894 123 D CB 1.414 42.256 40.800 0.071 0.000 1.070 123 D HN 0.253 nan 8.370 nan 0.000 0.499 124 P HA -0.176 nan 4.420 nan 0.000 0.222 124 P C 1.334 178.687 177.300 0.087 0.000 1.147 124 P CA 0.823 63.949 63.100 0.043 0.000 0.790 124 P CB 0.213 31.942 31.700 0.048 0.000 0.780 125 H N 0.153 119.239 119.070 0.026 0.000 2.357 125 H HA -0.074 4.482 4.556 0.000 0.000 0.301 125 H C 1.976 177.352 175.328 0.080 0.000 1.082 125 H CA 0.994 57.064 56.048 0.037 0.000 1.342 125 H CB -0.257 29.503 29.762 -0.003 0.000 1.389 125 H HN -0.022 nan 8.280 nan 0.000 0.511 126 L N 0.914 122.183 121.223 0.076 0.000 1.994 126 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 126 L C 2.780 179.702 176.870 0.087 0.000 1.071 126 L CA 1.742 56.630 54.840 0.081 0.000 0.745 126 L CB -1.182 40.947 42.059 0.116 0.000 0.892 126 L HN 0.321 nan 8.230 nan 0.000 0.431 127 C N -0.031 119.257 119.300 -0.020 0.000 2.403 127 C HA -0.200 4.260 4.460 -0.000 0.000 0.279 127 C C 2.464 177.526 174.990 0.119 0.000 1.269 127 C CA 1.280 60.243 59.018 -0.091 0.000 1.774 127 C CB -1.361 26.197 27.740 -0.304 0.000 1.993 127 C HN 0.747 nan 8.230 nan 0.000 0.496 128 D N -0.786 119.658 120.400 0.073 0.000 2.137 128 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 128 D C 1.868 178.216 176.300 0.079 0.000 0.970 128 D CA 0.694 54.731 54.000 0.061 0.000 0.837 128 D CB -0.294 40.516 40.800 0.018 0.000 0.981 128 D HN 0.513 nan 8.370 nan 0.000 0.475 129 F N 0.777 120.675 119.950 -0.087 0.000 2.091 129 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 129 F C 1.798 177.719 175.800 0.202 0.000 1.103 129 F CA 1.365 59.375 58.000 0.017 0.000 1.228 129 F CB -0.065 38.919 39.000 -0.027 0.000 0.984 129 F HN -0.014 nan 8.300 nan 0.000 0.477 130 L N 0.189 121.519 121.223 0.179 0.000 1.994 130 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 130 L C 2.423 179.372 176.870 0.132 0.000 1.071 130 L CA 1.838 56.766 54.840 0.146 0.000 0.745 130 L CB -1.028 41.145 42.059 0.191 0.000 0.892 130 L HN 0.168 nan 8.230 nan 0.000 0.431 131 E N -0.342 119.925 120.200 0.111 0.000 2.070 131 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 131 E C 2.112 178.679 176.600 -0.055 0.000 1.004 131 E CA 1.994 58.412 56.400 0.030 0.000 0.805 131 E CB -0.198 29.531 29.700 0.048 0.000 0.744 131 E HN 0.456 nan 8.360 nan 0.000 0.451 132 T N -0.208 114.259 114.554 -0.146 0.000 2.812 132 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 132 T C 1.318 175.755 174.700 -0.439 0.000 1.042 132 T CA 1.008 62.906 62.100 -0.336 0.000 1.140 132 T CB -0.046 68.508 68.868 -0.522 0.000 0.870 132 T HN 0.256 nan 8.240 nan 0.000 0.445 133 H N -1.482 117.447 119.070 -0.235 0.000 2.705 133 H HA 0.347 4.903 4.556 -0.000 0.000 0.269 133 H C 0.785 175.645 175.328 -0.781 0.000 0.998 133 H CA 0.092 55.836 56.048 -0.507 0.000 1.193 133 H CB 0.454 29.783 29.762 -0.722 0.000 1.485 133 H HN 0.370 nan 8.280 nan 0.000 0.521 134 F N -0.434 119.442 119.950 -0.123 0.000 2.268 134 F HA 0.128 4.655 4.527 -0.000 0.000 0.262 134 F C 2.233 178.014 175.800 -0.032 0.000 0.910 134 F CA -0.166 57.792 58.000 -0.071 0.000 1.142 134 F CB -0.199 38.746 39.000 -0.091 0.000 1.229 134 F HN -0.150 nan 8.300 nan 0.000 0.781 135 L N 0.568 121.887 121.223 0.161 0.000 1.997 135 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 135 L C 1.808 178.693 176.870 0.026 0.000 1.074 135 L CA 2.359 57.241 54.840 0.070 0.000 0.763 135 L CB -0.654 41.410 42.059 0.008 0.000 0.890 135 L HN 0.248 nan 8.230 nan 0.000 0.434 136 D N -0.809 119.588 120.400 -0.005 0.000 2.277 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 136 D C 2.086 178.373 176.300 -0.020 0.000 0.962 136 D CA 0.460 54.449 54.000 -0.019 0.000 0.865 136 D CB 0.231 41.010 40.800 -0.035 0.000 0.939 136 D HN 0.152 nan 8.370 nan 0.000 0.510 137 E N 0.229 120.414 120.200 -0.025 0.000 2.208 137 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 137 E C 1.721 178.321 176.600 0.001 0.000 0.988 137 E CA 0.574 56.953 56.400 -0.034 0.000 0.828 137 E CB 0.126 29.778 29.700 -0.081 0.000 0.763 137 E HN 0.428 nan 8.360 nan 0.000 0.478 138 E N 0.361 120.583 120.200 0.037 0.000 2.042 138 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 138 E C 2.353 178.970 176.600 0.027 0.000 0.974 138 E CA 0.334 56.767 56.400 0.054 0.000 0.806 138 E CB -0.336 29.417 29.700 0.089 0.000 0.769 138 E HN 0.018 nan 8.360 nan 0.000 0.451 139 V N 2.147 122.072 119.914 0.018 0.000 2.324 139 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 139 V C 2.364 178.455 176.094 -0.005 0.000 1.060 139 V CA 1.884 64.187 62.300 0.005 0.000 1.042 139 V CB -0.355 31.466 31.823 -0.003 0.000 0.650 139 V HN 0.236 nan 8.190 nan 0.000 0.450 140 K N -0.851 119.542 120.400 -0.012 0.000 2.025 140 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 140 K C 2.099 178.684 176.600 -0.024 0.000 1.049 140 K CA 1.457 57.731 56.287 -0.022 0.000 0.933 140 K CB -0.389 32.094 32.500 -0.029 0.000 0.714 140 K HN 0.292 nan 8.250 nan 0.000 0.438 141 L N 1.741 122.954 121.223 -0.017 0.000 2.046 141 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 141 L C 1.928 178.800 176.870 0.003 0.000 1.077 141 L CA 1.493 56.325 54.840 -0.014 0.000 0.747 141 L CB -0.300 41.751 42.059 -0.014 0.000 0.896 141 L HN 0.134 nan 8.230 nan 0.000 0.432 142 I N -0.473 120.105 120.570 0.013 0.000 2.286 142 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 142 I C 2.465 178.581 176.117 -0.002 0.000 1.115 142 I CA 1.443 62.756 61.300 0.021 0.000 1.392 142 I CB -0.392 37.623 38.000 0.025 0.000 1.065 142 I HN 0.259 nan 8.210 nan 0.000 0.418 143 K N 1.760 122.149 120.400 -0.018 0.000 2.057 143 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 143 K C 2.079 178.635 176.600 -0.073 0.000 1.049 143 K CA 1.650 57.916 56.287 -0.036 0.000 0.931 143 K CB -0.233 32.246 32.500 -0.034 0.000 0.714 143 K HN 0.084 nan 8.250 nan 0.000 0.440 144 K N -0.236 120.107 120.400 -0.096 0.000 2.097 144 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 144 K C 2.037 178.450 176.600 -0.313 0.000 1.049 144 K CA 1.594 57.757 56.287 -0.207 0.000 0.933 144 K CB -0.060 32.348 32.500 -0.154 0.000 0.717 144 K HN 0.215 nan 8.250 nan 0.000 0.442 145 M N -0.635 118.898 119.600 -0.113 0.000 2.156 145 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 145 M C 2.204 178.500 176.300 -0.006 0.000 1.067 145 M CA 1.601 56.890 55.300 -0.018 0.000 1.131 145 M CB -0.227 32.437 32.600 0.107 0.000 1.368 145 M HN 0.296 nan 8.290 nan 0.000 0.416 146 G N -0.294 108.497 108.800 -0.014 0.000 2.471 146 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 146 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 146 G C 0.891 175.783 174.900 -0.014 0.000 1.125 146 G CA 0.849 45.949 45.100 -0.000 0.000 0.775 146 G HN 0.325 nan 8.290 nan 0.000 0.548 147 D N -0.202 120.161 120.400 -0.061 0.000 2.103 147 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 147 D C 2.229 178.548 176.300 0.033 0.000 0.978 147 D CA 0.602 54.574 54.000 -0.048 0.000 0.829 147 D CB -0.151 40.584 40.800 -0.108 0.000 0.981 147 D HN 0.195 nan 8.370 nan 0.000 0.464 148 H N 0.233 119.264 119.070 -0.065 0.000 2.352 148 H HA -0.016 4.540 4.556 0.000 0.000 0.299 148 H C 2.275 177.570 175.328 -0.054 0.000 1.097 148 H CA 0.635 56.620 56.048 -0.106 0.000 1.311 148 H CB -0.601 29.043 29.762 -0.197 0.000 1.377 148 H HN 0.162 nan 8.280 nan 0.000 0.504 149 L N -0.397 120.895 121.223 0.115 0.000 2.012 149 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 149 L C 2.426 179.344 176.870 0.080 0.000 1.073 149 L CA 1.692 56.585 54.840 0.089 0.000 0.748 149 L CB -0.605 41.498 42.059 0.074 0.000 0.891 149 L HN 0.236 nan 8.230 nan 0.000 0.431 150 T N -0.717 113.866 114.554 0.049 0.000 2.915 150 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 150 T C 1.678 176.416 174.700 0.064 0.000 1.071 150 T CA 0.931 63.050 62.100 0.032 0.000 1.132 150 T CB -0.132 68.735 68.868 -0.002 0.000 0.878 150 T HN 0.297 nan 8.240 nan 0.000 0.479 151 N N 0.742 119.477 118.700 0.058 0.000 2.416 151 N HA 0.152 4.892 4.740 -0.000 0.000 0.177 151 N C 1.701 177.232 175.510 0.035 0.000 1.036 151 N CA 0.459 53.535 53.050 0.042 0.000 0.901 151 N CB 0.054 38.557 38.487 0.026 0.000 0.976 151 N HN 0.376 nan 8.380 nan 0.000 0.444 152 L N 0.090 121.341 121.223 0.046 0.000 2.127 152 L HA -0.060 4.280 4.340 -0.000 0.000 0.203 152 L C 2.416 179.329 176.870 0.072 0.000 1.080 152 L CA 0.758 55.618 54.840 0.033 0.000 0.768 152 L CB -0.568 41.507 42.059 0.026 0.000 0.924 152 L HN 0.252 nan 8.230 nan 0.000 0.444 153 H N 1.174 120.252 119.070 0.013 0.000 2.491 153 H HA -0.158 4.398 4.556 -0.000 0.000 0.290 153 H C 2.215 177.550 175.328 0.011 0.000 1.050 153 H CA 1.382 57.441 56.048 0.018 0.000 1.309 153 H CB 0.214 29.989 29.762 0.022 0.000 1.392 153 H HN 0.254 nan 8.280 nan 0.000 0.554 154 R N 0.063 120.662 120.500 0.165 0.000 2.161 154 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 154 R C 1.026 177.335 176.300 0.015 0.000 1.055 154 R CA 0.180 56.343 56.100 0.104 0.000 0.996 154 R CB 0.005 30.362 30.300 0.094 0.000 0.901 154 R HN 0.120 nan 8.270 nan 0.000 0.456 155 L N 1.272 122.495 121.223 0.001 0.000 2.801 155 L HA 0.190 4.530 4.340 -0.000 0.000 0.250 155 L C 0.359 177.208 176.870 -0.035 0.000 1.222 155 L CA 0.654 55.484 54.840 -0.017 0.000 1.054 155 L CB 0.578 42.625 42.059 -0.019 0.000 1.330 155 L HN 0.275 nan 8.230 nan 0.000 0.426 156 G N -1.407 107.357 108.800 -0.061 0.000 4.566 156 G HA2 0.575 4.535 3.960 -0.000 0.000 0.276 156 G HA3 0.575 4.535 3.960 -0.000 0.000 0.276 156 G C 0.082 174.937 174.900 -0.075 0.000 1.248 156 G CA 0.233 45.286 45.100 -0.078 0.000 0.858 156 G HN 0.448 nan 8.290 nan 0.000 0.549 157 G N 1.196 109.971 108.800 -0.042 0.000 2.356 157 G HA2 0.388 4.348 3.960 -0.000 0.000 0.266 157 G HA3 0.388 4.348 3.960 -0.000 0.000 0.266 157 G C -1.648 173.245 174.900 -0.013 0.000 1.312 157 G CA 0.289 45.372 45.100 -0.028 0.000 0.922 157 G HN 0.078 nan 8.290 nan 0.000 0.480 158 P HA 0.002 nan 4.420 nan 0.000 0.216 158 P C 0.911 178.213 177.300 0.002 0.000 1.153 158 P CA 1.403 64.502 63.100 -0.000 0.000 0.848 158 P CB 0.034 31.736 31.700 0.003 0.000 0.787 159 E N 0.025 120.230 120.200 0.008 0.000 2.520 159 E HA 0.072 4.422 4.350 -0.000 0.000 0.201 159 E C 1.877 178.480 176.600 0.006 0.000 1.122 159 E CA 0.201 56.608 56.400 0.012 0.000 0.896 159 E CB -0.364 29.352 29.700 0.026 0.000 0.891 159 E HN 0.256 nan 8.360 nan 0.000 0.533 160 A N 1.595 124.415 122.820 -0.001 0.000 1.958 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 160 A C 1.646 179.225 177.584 -0.007 0.000 1.178 160 A CA 1.480 53.513 52.037 -0.006 0.000 0.642 160 A CB -0.845 18.149 19.000 -0.010 0.000 0.816 160 A HN 0.369 nan 8.150 nan 0.000 0.453 161 G N 0.000 108.797 108.800 -0.005 0.000 5.446 161 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 161 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 161 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925