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 1s1i_1_K DATA FIRST_RESID 13 DATA SEQUENCE LYLRAVGGEV GASAALAPKI GPLGLSPKKV GEDIAKATKE FKGIKVTVQL DATA SEQUENCE KIQNRQAAAS VVPSASSLVI TALKEPPRDR KKDKNVKHSG NIQLDEIIEI DATA SEQUENCE ARQMRDKSFG RTLASVTKEI LGTAQSVGCR V 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.864 176.870 -0.009 0.000 1.165 13 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 13 L CB 0.000 41.944 42.059 -0.192 0.000 0.961 14 Y N -0.313 119.987 120.300 0.001 0.000 2.512 14 Y HA 0.924 5.474 4.550 0.000 0.000 0.348 14 Y C -1.343 174.557 175.900 0.000 0.000 0.990 14 Y CA -1.099 57.001 58.100 0.000 0.000 1.033 14 Y CB 1.386 39.845 38.460 -0.001 0.000 1.259 14 Y HN 0.374 nan 8.280 nan 0.000 0.461 15 L N 2.518 123.845 121.223 0.172 0.000 2.568 15 L HA 0.628 4.968 4.340 -0.000 0.000 0.257 15 L C -0.959 175.982 176.870 0.118 0.000 1.024 15 L CA -1.285 53.620 54.840 0.108 0.000 0.854 15 L CB 3.007 45.079 42.059 0.021 0.000 1.460 15 L HN 0.662 nan 8.230 nan 0.000 0.409 16 R N 0.969 121.521 120.500 0.086 0.000 2.246 16 R HA 0.715 5.055 4.340 -0.000 0.000 0.332 16 R C -0.735 175.589 176.300 0.041 0.000 0.974 16 R CA -0.360 55.777 56.100 0.061 0.000 0.837 16 R CB 1.735 32.067 30.300 0.053 0.000 1.145 16 R HN 0.640 nan 8.270 nan 0.000 0.467 17 A N 3.021 125.862 122.820 0.036 0.000 2.337 17 A HA 0.524 4.844 4.320 -0.000 0.000 0.329 17 A C 0.075 177.676 177.584 0.028 0.000 1.146 17 A CA -0.700 51.354 52.037 0.028 0.000 0.800 17 A CB 1.084 20.099 19.000 0.026 0.000 1.220 17 A HN 0.457 nan 8.150 nan 0.000 0.472 18 V N 2.073 122.003 119.914 0.026 0.000 3.139 18 V HA 0.187 4.307 4.120 -0.000 0.000 0.307 18 V C 1.981 178.095 176.094 0.033 0.000 1.095 18 V CA 1.039 63.356 62.300 0.028 0.000 1.160 18 V CB 0.827 32.665 31.823 0.024 0.000 1.003 18 V HN 1.164 nan 8.190 nan 0.000 0.489 19 G N 2.128 110.953 108.800 0.041 0.000 2.511 19 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 19 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 19 G C 0.857 175.782 174.900 0.042 0.000 1.218 19 G CA 0.696 45.827 45.100 0.052 0.000 0.788 19 G HN 1.088 nan 8.290 nan 0.000 0.560 20 G N 0.620 109.440 108.800 0.034 0.000 3.818 20 G HA2 0.556 4.516 3.960 -0.000 0.000 0.338 20 G HA3 0.556 4.516 3.960 -0.000 0.000 0.338 20 G C -0.438 174.473 174.900 0.020 0.000 1.318 20 G CA -0.199 44.916 45.100 0.025 0.000 1.242 20 G HN 0.636 nan 8.290 nan 0.000 0.493 21 E N -0.030 120.182 120.200 0.020 0.000 2.383 21 E HA 0.724 5.074 4.350 -0.000 0.000 0.275 21 E C -1.420 175.188 176.600 0.014 0.000 0.918 21 E CA -0.948 55.461 56.400 0.016 0.000 0.764 21 E CB 2.483 32.193 29.700 0.016 0.000 1.252 21 E HN 0.081 nan 8.360 nan 0.000 0.449 22 V N 1.574 121.495 119.914 0.011 0.000 6.997 22 V HA 0.430 4.550 4.120 -0.000 0.000 0.248 22 V C 1.233 177.331 176.094 0.007 0.000 1.621 22 V CA 0.495 62.801 62.300 0.009 0.000 0.743 22 V CB 0.675 32.503 31.823 0.008 0.000 1.826 22 V HN 0.857 nan 8.190 nan 0.000 0.339 23 G N 0.695 109.498 108.800 0.005 0.000 2.479 23 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 23 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 23 G C 0.765 175.666 174.900 0.002 0.000 1.115 23 G CA 0.745 45.846 45.100 0.003 0.000 0.757 23 G HN 1.297 nan 8.290 nan 0.000 0.560 24 A N 0.426 123.247 122.820 0.002 0.000 2.598 24 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 24 A C 1.777 179.361 177.584 -0.000 0.000 1.032 24 A CA 0.852 52.890 52.037 0.001 0.000 0.760 24 A CB 0.196 19.198 19.000 0.002 0.000 0.946 24 A HN 0.263 nan 8.150 nan 0.000 0.512 25 S N 2.368 118.068 115.700 -0.001 0.000 2.348 25 S HA -0.094 4.376 4.470 -0.000 0.000 0.221 25 S C 2.400 176.998 174.600 -0.004 0.000 1.033 25 S CA 1.477 59.675 58.200 -0.003 0.000 1.010 25 S CB -0.470 62.729 63.200 -0.003 0.000 0.891 25 S HN 1.101 nan 8.310 nan 0.000 0.442 26 A N 1.694 124.512 122.820 -0.003 0.000 1.858 26 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 26 A C 2.337 179.919 177.584 -0.004 0.000 1.190 26 A CA 1.902 53.937 52.037 -0.004 0.000 0.617 26 A CB -1.227 17.772 19.000 -0.002 0.000 0.827 26 A HN 0.516 nan 8.150 nan 0.000 0.443 27 A N -0.692 122.127 122.820 -0.002 0.000 1.832 27 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 27 A C 2.104 179.685 177.584 -0.005 0.000 1.204 27 A CA 1.604 53.640 52.037 -0.002 0.000 0.606 27 A CB -0.514 18.488 19.000 0.003 0.000 0.849 27 A HN 0.369 nan 8.150 nan 0.000 0.445 28 L N -1.052 120.169 121.223 -0.004 0.000 2.071 28 L HA 0.042 4.382 4.340 -0.000 0.000 0.201 28 L C 3.082 179.946 176.870 -0.010 0.000 1.076 28 L CA 1.811 56.648 54.840 -0.006 0.000 0.755 28 L CB -1.889 40.169 42.059 -0.001 0.000 0.915 28 L HN 0.435 nan 8.230 nan 0.000 0.445 29 A N 0.879 123.694 122.820 -0.007 0.000 1.865 29 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 29 A C -0.110 177.467 177.584 -0.012 0.000 1.191 29 A CA 1.722 53.754 52.037 -0.008 0.000 0.623 29 A CB -1.929 17.068 19.000 -0.006 0.000 0.826 29 A HN 0.286 nan 8.150 nan 0.000 0.444 30 P HA -0.083 nan 4.420 nan 0.000 0.226 30 P C 1.174 178.461 177.300 -0.022 0.000 1.153 30 P CA 0.869 63.959 63.100 -0.016 0.000 0.777 30 P CB 0.064 31.755 31.700 -0.014 0.000 0.794 31 K N 0.220 120.604 120.400 -0.027 0.000 1.967 31 K HA -0.070 4.250 4.320 -0.000 0.000 0.212 31 K C 2.121 178.697 176.600 -0.040 0.000 1.044 31 K CA 1.484 57.747 56.287 -0.040 0.000 0.942 31 K CB -1.379 31.089 32.500 -0.053 0.000 0.726 31 K HN 0.277 nan 8.250 nan 0.000 0.440 32 I N -1.942 118.608 120.570 -0.035 0.000 2.439 32 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 32 I C 2.166 178.271 176.117 -0.020 0.000 1.139 32 I CA 1.567 62.850 61.300 -0.029 0.000 1.438 32 I CB -1.019 36.969 38.000 -0.021 0.000 1.085 32 I HN 0.010 nan 8.210 nan 0.000 0.427 33 G N 2.149 110.939 108.800 -0.017 0.000 2.440 33 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 33 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 33 G C -0.470 174.423 174.900 -0.012 0.000 1.154 33 G CA 0.890 45.983 45.100 -0.012 0.000 0.767 33 G HN 0.394 nan 8.290 nan 0.000 0.552 34 P HA 0.080 nan 4.420 nan 0.000 0.226 34 P C 1.890 179.182 177.300 -0.013 0.000 1.153 34 P CA 0.371 63.463 63.100 -0.013 0.000 0.777 34 P CB -0.013 31.678 31.700 -0.015 0.000 0.794 35 L N -2.243 118.971 121.223 -0.016 0.000 2.141 35 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 35 L C 1.860 178.725 176.870 -0.008 0.000 1.094 35 L CA 1.600 56.432 54.840 -0.014 0.000 0.763 35 L CB -0.846 41.203 42.059 -0.017 0.000 0.908 35 L HN 0.162 nan 8.230 nan 0.000 0.437 36 G N -0.700 108.095 108.800 -0.007 0.000 2.367 36 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.181 36 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.181 36 G C -0.109 174.788 174.900 -0.003 0.000 1.000 36 G CA -0.221 44.877 45.100 -0.004 0.000 0.693 36 G HN 0.077 nan 8.290 nan 0.000 0.480 37 L N 2.355 123.576 121.223 -0.004 0.000 2.461 37 L HA 0.718 5.058 4.340 -0.000 0.000 0.272 37 L C 0.702 177.571 176.870 -0.003 0.000 1.197 37 L CA 0.414 55.252 54.840 -0.003 0.000 0.836 37 L CB 1.493 43.550 42.059 -0.003 0.000 1.105 37 L HN 0.222 nan 8.230 nan 0.000 0.477 38 S N 5.215 120.914 115.700 -0.001 0.000 2.420 38 S HA 0.473 4.943 4.470 -0.000 0.000 0.313 38 S C -1.740 172.860 174.600 -0.001 0.000 1.079 38 S CA -1.395 56.804 58.200 -0.001 0.000 1.104 38 S CB 0.864 64.064 63.200 -0.001 0.000 0.969 38 S HN 0.613 nan 8.310 nan 0.000 0.471 39 P HA -0.141 nan 4.420 nan 0.000 0.215 39 P C 1.620 178.921 177.300 0.001 0.000 1.153 39 P CA 0.764 63.864 63.100 -0.001 0.000 0.853 39 P CB 0.132 31.831 31.700 -0.002 0.000 0.788 40 K N 1.456 121.856 120.400 0.001 0.000 2.032 40 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 40 K C 1.892 178.494 176.600 0.002 0.000 1.048 40 K CA 2.187 58.475 56.287 0.001 0.000 0.927 40 K CB -0.495 32.006 32.500 0.000 0.000 0.712 40 K HN 0.205 nan 8.250 nan 0.000 0.441 41 K N -0.119 120.282 120.400 0.002 0.000 2.057 41 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 41 K C 2.028 178.630 176.600 0.004 0.000 1.049 41 K CA 1.512 57.801 56.287 0.003 0.000 0.931 41 K CB -0.483 32.018 32.500 0.002 0.000 0.714 41 K HN -0.098 nan 8.250 nan 0.000 0.440 42 V N 1.830 121.747 119.914 0.005 0.000 2.358 42 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 42 V C 2.638 178.737 176.094 0.009 0.000 1.047 42 V CA 2.056 64.361 62.300 0.007 0.000 1.035 42 V CB -1.004 30.823 31.823 0.007 0.000 0.658 42 V HN 0.675 nan 8.190 nan 0.000 0.452 43 G N -0.282 108.522 108.800 0.007 0.000 2.421 43 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 43 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 43 G C 1.489 176.394 174.900 0.009 0.000 1.171 43 G CA 0.677 45.782 45.100 0.008 0.000 0.775 43 G HN 0.484 nan 8.290 nan 0.000 0.543 44 E N 1.113 121.317 120.200 0.007 0.000 2.072 44 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 44 E C 2.223 178.829 176.600 0.010 0.000 0.985 44 E CA 1.099 57.503 56.400 0.008 0.000 0.801 44 E CB -0.307 29.396 29.700 0.005 0.000 0.750 44 E HN 0.320 nan 8.360 nan 0.000 0.452 45 D N 0.970 121.376 120.400 0.010 0.000 2.097 45 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 45 D C 2.268 178.578 176.300 0.016 0.000 0.989 45 D CA 1.085 55.092 54.000 0.012 0.000 0.827 45 D CB -0.418 40.388 40.800 0.010 0.000 0.966 45 D HN 0.350 nan 8.370 nan 0.000 0.456 46 I N -0.776 119.804 120.570 0.017 0.000 2.179 46 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 46 I C 2.310 178.442 176.117 0.025 0.000 1.088 46 I CA 1.634 62.947 61.300 0.022 0.000 1.357 46 I CB -0.523 37.490 38.000 0.021 0.000 1.051 46 I HN -0.129 nan 8.210 nan 0.000 0.409 47 A N 1.280 124.113 122.820 0.021 0.000 1.972 47 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 47 A C 2.476 180.074 177.584 0.023 0.000 1.169 47 A CA 2.058 54.108 52.037 0.022 0.000 0.635 47 A CB -0.668 18.342 19.000 0.016 0.000 0.810 47 A HN 0.587 nan 8.150 nan 0.000 0.446 48 K N -0.244 120.168 120.400 0.020 0.000 1.985 48 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 48 K C 2.172 178.787 176.600 0.026 0.000 1.047 48 K CA 1.420 57.718 56.287 0.018 0.000 0.932 48 K CB -0.380 32.129 32.500 0.015 0.000 0.716 48 K HN 0.331 nan 8.250 nan 0.000 0.439 49 A N 0.238 123.078 122.820 0.034 0.000 1.930 49 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 49 A C 2.057 179.684 177.584 0.072 0.000 1.175 49 A CA 1.993 54.060 52.037 0.049 0.000 0.627 49 A CB -0.856 18.174 19.000 0.049 0.000 0.815 49 A HN 0.483 nan 8.150 nan 0.000 0.443 50 T N 0.710 115.304 114.554 0.067 0.000 3.098 50 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 50 T C 1.710 176.460 174.700 0.082 0.000 1.145 50 T CA 1.448 63.600 62.100 0.088 0.000 1.092 50 T CB -0.300 68.607 68.868 0.065 0.000 0.908 50 T HN 0.862 nan 8.240 nan 0.000 0.526 51 K N 2.192 122.620 120.400 0.048 0.000 2.057 51 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 51 K C 2.226 178.818 176.600 -0.013 0.000 1.049 51 K CA 1.511 57.808 56.287 0.017 0.000 0.931 51 K CB -0.276 32.225 32.500 0.002 0.000 0.714 51 K HN 0.408 nan 8.250 nan 0.000 0.440 52 E N 1.001 121.193 120.200 -0.013 0.000 2.077 52 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 52 E C -0.061 176.334 176.600 -0.342 0.000 0.989 52 E CA 0.866 57.172 56.400 -0.157 0.000 0.800 52 E CB -0.347 29.275 29.700 -0.129 0.000 0.746 52 E HN 0.361 nan 8.360 nan 0.000 0.452 53 F N 1.562 121.513 119.950 0.003 0.000 2.332 53 F HA 0.398 4.925 4.527 -0.000 0.000 0.368 53 F C 0.330 176.133 175.800 0.004 0.000 1.110 53 F CA -0.991 57.011 58.000 0.003 0.000 1.087 53 F CB 1.466 40.468 39.000 0.004 0.000 1.235 53 F HN -0.184 nan 8.300 nan 0.000 0.470 54 K N 1.095 121.552 120.400 0.095 0.000 2.203 54 K HA 0.736 5.056 4.320 -0.000 0.000 0.251 54 K C 0.656 177.300 176.600 0.072 0.000 0.944 54 K CA 0.005 56.332 56.287 0.068 0.000 0.829 54 K CB 1.766 34.279 32.500 0.021 0.000 1.125 54 K HN 0.617 nan 8.250 nan 0.000 0.430 55 G N 2.385 111.220 108.800 0.059 0.000 2.176 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 55 G C -0.308 174.626 174.900 0.058 0.000 0.979 55 G CA 0.176 45.305 45.100 0.049 0.000 0.641 55 G HN 0.481 nan 8.290 nan 0.000 0.530 56 I N 0.854 121.470 120.570 0.077 0.000 2.412 56 I HA 0.545 4.715 4.170 -0.000 0.000 0.296 56 I C 0.242 176.385 176.117 0.043 0.000 0.987 56 I CA -1.166 60.173 61.300 0.065 0.000 1.180 56 I CB 1.457 39.509 38.000 0.087 0.000 1.340 56 I HN 0.130 nan 8.210 nan 0.000 0.455 57 K N 6.878 127.293 120.400 0.025 0.000 2.310 57 K HA 0.390 4.710 4.320 -0.000 0.000 0.290 57 K C -1.442 175.164 176.600 0.010 0.000 1.077 57 K CA -0.338 55.960 56.287 0.019 0.000 0.922 57 K CB 0.547 33.056 32.500 0.016 0.000 1.057 57 K HN 0.455 nan 8.250 nan 0.000 0.479 58 V N 4.076 123.999 119.914 0.015 0.000 2.384 58 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 58 V C 0.286 176.390 176.094 0.015 0.000 1.020 58 V CA -0.810 61.493 62.300 0.005 0.000 0.850 58 V CB 1.461 33.288 31.823 0.007 0.000 0.987 58 V HN 0.822 nan 8.190 nan 0.000 0.436 59 T N 4.885 119.446 114.554 0.010 0.000 2.869 59 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 59 T C -0.352 174.369 174.700 0.035 0.000 0.987 59 T CA -0.266 61.852 62.100 0.030 0.000 1.109 59 T CB 0.782 69.661 68.868 0.017 0.000 0.932 59 T HN 0.773 nan 8.240 nan 0.000 0.518 60 V N 3.771 123.722 119.914 0.063 0.000 2.513 60 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 60 V C -0.533 175.619 176.094 0.097 0.000 1.035 60 V CA -0.911 61.424 62.300 0.058 0.000 0.889 60 V CB 1.682 33.533 31.823 0.048 0.000 0.988 60 V HN 0.885 nan 8.190 nan 0.000 0.440 61 Q N 4.663 124.510 119.800 0.078 0.000 2.466 61 Q HA 0.542 4.882 4.340 -0.000 0.000 0.242 61 Q C -0.935 175.109 176.000 0.075 0.000 1.046 61 Q CA -0.335 55.533 55.803 0.109 0.000 0.841 61 Q CB 1.749 30.532 28.738 0.074 0.000 1.193 61 Q HN 0.762 nan 8.270 nan 0.000 0.508 62 L N 2.399 123.664 121.223 0.070 0.000 2.397 62 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 62 L C 0.085 176.979 176.870 0.040 0.000 1.148 62 L CA 0.015 54.880 54.840 0.041 0.000 0.825 62 L CB 0.505 42.579 42.059 0.025 0.000 1.117 62 L HN 0.316 nan 8.230 nan 0.000 0.456 63 K N 4.392 124.810 120.400 0.030 0.000 2.345 63 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 63 K C -1.164 175.447 176.600 0.019 0.000 0.934 63 K CA -0.449 55.854 56.287 0.028 0.000 0.801 63 K CB 2.467 34.984 32.500 0.029 0.000 1.137 63 K HN 0.412 nan 8.250 nan 0.000 0.424 64 I N 2.719 123.299 120.570 0.015 0.000 2.465 64 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 64 I C 0.012 176.137 176.117 0.012 0.000 1.014 64 I CA -0.974 60.332 61.300 0.011 0.000 1.093 64 I CB 1.786 39.790 38.000 0.006 0.000 1.267 64 I HN 0.392 nan 8.210 nan 0.000 0.431 65 Q N 3.859 123.666 119.800 0.012 0.000 2.171 65 Q HA 0.220 4.560 4.340 -0.000 0.000 0.217 65 Q C 0.973 176.980 176.000 0.011 0.000 0.995 65 Q CA -0.455 55.356 55.803 0.014 0.000 0.979 65 Q CB 0.611 29.359 28.738 0.016 0.000 1.152 65 Q HN 0.689 nan 8.270 nan 0.000 0.525 66 N N 0.467 119.174 118.700 0.012 0.000 2.289 66 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 66 N C 1.153 176.667 175.510 0.008 0.000 1.016 66 N CA 1.161 54.217 53.050 0.010 0.000 0.872 66 N CB -0.160 38.334 38.487 0.011 0.000 0.973 66 N HN 0.378 nan 8.380 nan 0.000 0.433 67 R N -0.108 120.397 120.500 0.008 0.000 2.193 67 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 67 R C 0.464 176.766 176.300 0.003 0.000 1.110 67 R CA 0.882 56.985 56.100 0.005 0.000 0.988 67 R CB -0.259 30.043 30.300 0.004 0.000 0.871 67 R HN 0.379 nan 8.270 nan 0.000 0.458 68 Q N -2.553 117.249 119.800 0.004 0.000 2.429 68 Q HA -0.167 4.173 4.340 -0.000 0.000 0.232 68 Q C -0.512 175.490 176.000 0.002 0.000 0.724 68 Q CA 0.372 56.176 55.803 0.003 0.000 1.287 68 Q CB -1.504 27.235 28.738 0.001 0.000 1.429 68 Q HN 0.473 nan 8.270 nan 0.000 0.721 69 A N 0.170 122.992 122.820 0.003 0.000 2.313 69 A HA 0.841 5.161 4.320 -0.000 0.000 0.261 69 A C 0.243 177.830 177.584 0.005 0.000 1.090 69 A CA 0.548 52.586 52.037 0.002 0.000 0.807 69 A CB 0.859 19.859 19.000 -0.001 0.000 1.055 69 A HN 0.644 nan 8.150 nan 0.000 0.492 70 A N -1.100 121.723 122.820 0.005 0.000 2.599 70 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 70 A C -0.495 177.095 177.584 0.009 0.000 1.101 70 A CA -0.004 52.038 52.037 0.008 0.000 0.674 70 A CB 0.714 19.720 19.000 0.009 0.000 1.277 70 A HN 2.585 nan 8.150 nan 0.000 0.419 71 A N -0.377 122.451 122.820 0.013 0.000 2.593 71 A HA 1.006 5.326 4.320 -0.000 0.000 0.290 71 A C -0.309 177.286 177.584 0.019 0.000 1.126 71 A CA 0.182 52.228 52.037 0.014 0.000 0.695 71 A CB 1.171 20.179 19.000 0.013 0.000 1.290 71 A HN 2.582 nan 8.150 nan 0.000 0.414 72 S N -1.301 114.410 115.700 0.018 0.000 2.615 72 S HA 0.847 5.317 4.470 -0.000 0.000 0.269 72 S C -0.610 174.000 174.600 0.017 0.000 1.161 72 S CA -0.024 58.190 58.200 0.023 0.000 0.817 72 S CB 0.854 64.069 63.200 0.026 0.000 1.131 72 S HN 2.306 nan 8.310 nan 0.000 0.467 73 V N -1.595 118.328 119.914 0.016 0.000 3.156 73 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 73 V C 0.970 177.062 176.094 -0.003 0.000 1.208 73 V CA -0.540 61.763 62.300 0.005 0.000 1.063 73 V CB 0.768 32.591 31.823 -0.000 0.000 1.098 73 V HN 0.798 nan 8.190 nan 0.000 0.452 74 V N 0.492 120.395 119.914 -0.018 0.000 2.261 74 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 74 V C -0.318 175.747 176.094 -0.049 0.000 1.047 74 V CA 2.947 65.223 62.300 -0.040 0.000 1.015 74 V CB -1.657 30.134 31.823 -0.053 0.000 0.642 74 V HN 1.152 nan 8.190 nan 0.000 0.446 75 P HA -0.087 nan 4.420 nan 0.000 0.535 75 P C -0.115 177.181 177.300 -0.006 0.000 0.610 75 P CA 0.720 63.816 63.100 -0.007 0.000 2.509 75 P CB -0.554 31.138 31.700 -0.014 0.000 1.141 76 S N -2.405 113.293 115.700 -0.002 0.000 2.802 76 S HA 0.403 4.873 4.470 -0.000 0.000 0.272 76 S C 0.639 175.240 174.600 0.003 0.000 0.788 76 S CA -0.172 58.029 58.200 0.001 0.000 1.016 76 S CB -0.421 62.779 63.200 -0.001 0.000 1.278 76 S HN 0.277 nan 8.310 nan 0.000 0.494 77 A N 1.862 124.686 122.820 0.006 0.000 1.898 77 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 77 A C 2.286 179.874 177.584 0.007 0.000 1.181 77 A CA 2.340 54.381 52.037 0.008 0.000 0.620 77 A CB -1.082 17.924 19.000 0.010 0.000 0.819 77 A HN 1.595 nan 8.150 nan 0.000 0.442 78 S N 0.735 116.438 115.700 0.006 0.000 2.368 78 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 78 S C 2.168 176.770 174.600 0.005 0.000 1.030 78 S CA 1.918 60.122 58.200 0.006 0.000 0.999 78 S CB -1.008 62.195 63.200 0.005 0.000 0.844 78 S HN 0.925 nan 8.310 nan 0.000 0.459 79 S N 2.840 118.540 115.700 0.000 0.000 2.368 79 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 79 S C 1.985 176.583 174.600 -0.003 0.000 1.029 79 S CA 1.120 59.317 58.200 -0.005 0.000 0.988 79 S CB -1.056 62.137 63.200 -0.012 0.000 0.838 79 S HN 0.527 nan 8.310 nan 0.000 0.462 80 L N 0.932 122.156 121.223 0.000 0.000 2.046 80 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 80 L C 2.854 179.732 176.870 0.013 0.000 1.077 80 L CA 1.310 56.153 54.840 0.004 0.000 0.747 80 L CB -0.765 41.298 42.059 0.007 0.000 0.896 80 L HN 0.326 nan 8.230 nan 0.000 0.432 81 V N 0.355 120.277 119.914 0.014 0.000 2.407 81 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 81 V C 2.320 178.429 176.094 0.025 0.000 1.055 81 V CA 1.620 63.932 62.300 0.020 0.000 1.049 81 V CB -0.038 31.795 31.823 0.017 0.000 0.662 81 V HN 0.268 nan 8.190 nan 0.000 0.455 82 I N -0.138 120.443 120.570 0.020 0.000 2.163 82 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 82 I C 2.640 178.778 176.117 0.035 0.000 1.085 82 I CA 2.327 63.642 61.300 0.024 0.000 1.347 82 I CB -0.634 37.373 38.000 0.012 0.000 1.044 82 I HN 0.355 nan 8.210 nan 0.000 0.408 83 T N 0.045 114.613 114.554 0.022 0.000 2.777 83 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 83 T C 1.926 176.682 174.700 0.093 0.000 1.040 83 T CA 1.433 63.551 62.100 0.030 0.000 1.141 83 T CB -0.119 68.736 68.868 -0.022 0.000 0.868 83 T HN 0.428 nan 8.240 nan 0.000 0.444 84 A N 1.322 124.183 122.820 0.068 0.000 1.908 84 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 84 A C 2.210 179.843 177.584 0.082 0.000 1.181 84 A CA 1.710 53.792 52.037 0.076 0.000 0.627 84 A CB -0.922 18.106 19.000 0.047 0.000 0.818 84 A HN 0.540 nan 8.150 nan 0.000 0.445 85 L N -1.810 119.453 121.223 0.067 0.000 2.201 85 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 85 L C 0.657 177.578 176.870 0.084 0.000 1.105 85 L CA 1.959 56.835 54.840 0.060 0.000 0.775 85 L CB -0.338 41.749 42.059 0.047 0.000 0.913 85 L HN 0.412 nan 8.230 nan 0.000 0.440 86 K N -0.014 120.467 120.400 0.135 0.000 3.339 86 K HA -0.155 4.165 4.320 -0.000 0.000 0.299 86 K C -0.285 176.400 176.600 0.142 0.000 1.270 86 K CA 0.739 57.153 56.287 0.212 0.000 0.875 86 K CB -1.973 30.631 32.500 0.174 0.000 1.298 86 K HN 0.511 nan 8.250 nan 0.000 0.485 87 E N 0.167 120.421 120.200 0.091 0.000 2.199 87 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 87 E C -1.631 175.000 176.600 0.052 0.000 0.899 87 E CA -1.850 54.590 56.400 0.067 0.000 0.772 87 E CB 1.783 31.514 29.700 0.052 0.000 1.155 87 E HN -0.164 nan 8.360 nan 0.000 0.408 88 P HA 0.064 nan 4.420 nan 0.000 0.220 88 P C -1.853 175.459 177.300 0.020 0.000 1.152 88 P CA 0.730 63.845 63.100 0.026 0.000 0.812 88 P CB -0.451 31.263 31.700 0.022 0.000 0.792 89 P HA 0.307 nan 4.420 nan 0.000 0.285 89 P C -0.338 176.975 177.300 0.021 0.000 1.285 89 P CA -0.648 62.464 63.100 0.019 0.000 0.854 89 P CB 1.445 33.155 31.700 0.018 0.000 1.180 90 R N -0.214 120.296 120.500 0.016 0.000 2.596 90 R HA 0.475 4.815 4.340 -0.000 0.000 0.267 90 R C -0.425 175.885 176.300 0.017 0.000 1.026 90 R CA -0.807 55.304 56.100 0.017 0.000 1.087 90 R CB 0.235 30.543 30.300 0.013 0.000 1.132 90 R HN 0.247 nan 8.270 nan 0.000 0.531 91 D N 0.864 121.277 120.400 0.020 0.000 2.382 91 D HA 0.033 4.673 4.640 -0.000 0.000 0.240 91 D C 0.967 177.269 176.300 0.004 0.000 1.146 91 D CA 0.038 54.048 54.000 0.016 0.000 0.897 91 D CB 0.873 41.687 40.800 0.024 0.000 1.197 91 D HN 0.500 nan 8.370 nan 0.000 0.432 92 R N 1.113 121.608 120.500 -0.009 0.000 2.073 92 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 92 R C 0.522 176.815 176.300 -0.010 0.000 1.134 92 R CA 1.141 57.233 56.100 -0.013 0.000 0.952 92 R CB -0.077 30.207 30.300 -0.026 0.000 0.850 92 R HN 0.425 nan 8.270 nan 0.000 0.433 93 K N 1.150 121.542 120.400 -0.013 0.000 2.483 93 K HA 0.215 4.535 4.320 -0.000 0.000 0.256 93 K C 0.087 176.689 176.600 0.003 0.000 0.961 93 K CA -0.615 55.668 56.287 -0.006 0.000 0.873 93 K CB 1.944 34.437 32.500 -0.012 0.000 1.107 93 K HN -0.095 nan 8.250 nan 0.000 0.432 94 K N 2.160 122.565 120.400 0.008 0.000 2.026 94 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 94 K C 0.469 177.081 176.600 0.019 0.000 1.048 94 K CA 1.461 57.757 56.287 0.015 0.000 0.929 94 K CB -0.127 32.381 32.500 0.014 0.000 0.713 94 K HN 0.443 nan 8.250 nan 0.000 0.439 95 D N 1.244 121.652 120.400 0.014 0.000 2.084 95 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 95 D C 1.878 178.192 176.300 0.022 0.000 0.990 95 D CA 1.417 55.427 54.000 0.017 0.000 0.826 95 D CB -0.055 40.753 40.800 0.012 0.000 0.971 95 D HN 0.321 nan 8.370 nan 0.000 0.453 96 K N 0.144 120.555 120.400 0.018 0.000 2.025 96 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 96 K C 0.491 177.118 176.600 0.046 0.000 1.049 96 K CA 0.529 56.831 56.287 0.024 0.000 0.933 96 K CB -0.138 32.366 32.500 0.007 0.000 0.714 96 K HN 0.155 nan 8.250 nan 0.000 0.438 97 N N 0.152 118.876 118.700 0.039 0.000 2.455 97 N HA 0.118 4.858 4.740 -0.000 0.000 0.280 97 N C -0.184 175.389 175.510 0.106 0.000 1.055 97 N CA -0.569 52.532 53.050 0.086 0.000 0.961 97 N CB 1.859 40.353 38.487 0.011 0.000 1.121 97 N HN -0.166 nan 8.380 nan 0.000 0.476 98 V N 2.165 122.174 119.914 0.158 0.000 4.771 98 V HA 0.028 4.148 4.120 -0.000 0.000 0.148 98 V C 1.472 177.607 176.094 0.068 0.000 1.138 98 V CA 0.027 62.378 62.300 0.085 0.000 1.282 98 V CB -0.402 31.453 31.823 0.053 0.000 1.742 98 V HN 0.501 nan 8.190 nan 0.000 0.563 99 K N 0.067 120.475 120.400 0.013 0.000 2.152 99 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 99 K C 1.964 178.527 176.600 -0.063 0.000 1.048 99 K CA 2.174 58.426 56.287 -0.058 0.000 0.933 99 K CB -0.273 32.145 32.500 -0.137 0.000 0.721 99 K HN 0.602 nan 8.250 nan 0.000 0.447 100 H N -0.289 118.784 119.070 0.005 0.000 2.319 100 H HA -0.123 4.433 4.556 0.000 0.000 0.299 100 H C 2.428 177.761 175.328 0.008 0.000 1.092 100 H CA 1.775 57.826 56.048 0.006 0.000 1.302 100 H CB -0.251 29.515 29.762 0.005 0.000 1.373 100 H HN 0.099 nan 8.280 nan 0.000 0.497 101 S N -0.865 114.921 115.700 0.143 0.000 2.363 101 S HA 0.084 4.554 4.470 -0.000 0.000 0.218 101 S C 1.090 175.724 174.600 0.055 0.000 1.035 101 S CA 1.352 59.601 58.200 0.082 0.000 1.043 101 S CB -0.505 62.731 63.200 0.060 0.000 0.986 101 S HN 0.748 nan 8.310 nan 0.000 0.423 102 G N -0.507 108.316 108.800 0.039 0.000 2.324 102 G HA2 0.391 4.351 3.960 -0.000 0.000 0.293 102 G HA3 0.391 4.351 3.960 -0.000 0.000 0.293 102 G C -1.990 172.920 174.900 0.018 0.000 1.297 102 G CA -0.770 44.344 45.100 0.024 0.000 0.853 102 G HN 0.548 nan 8.290 nan 0.000 0.535 103 N N -1.528 117.180 118.700 0.013 0.000 2.525 103 N HA 0.751 5.491 4.740 -0.000 0.000 0.270 103 N C -1.423 174.095 175.510 0.013 0.000 1.321 103 N CA -0.623 52.433 53.050 0.010 0.000 0.797 103 N CB 2.835 41.323 38.487 0.001 0.000 1.529 103 N HN 0.635 nan 8.380 nan 0.000 0.491 104 I N 0.366 120.943 120.570 0.012 0.000 2.865 104 I HA 0.254 4.424 4.170 -0.000 0.000 0.302 104 I C -1.009 175.114 176.117 0.010 0.000 1.140 104 I CA -0.484 60.824 61.300 0.015 0.000 1.021 104 I CB 2.148 40.160 38.000 0.019 0.000 1.233 104 I HN 0.467 nan 8.210 nan 0.000 0.427 105 Q N 3.803 123.609 119.800 0.009 0.000 2.394 105 Q HA 0.177 4.517 4.340 -0.000 0.000 0.248 105 Q C 0.522 176.526 176.000 0.006 0.000 0.992 105 Q CA -0.347 55.460 55.803 0.006 0.000 0.888 105 Q CB 0.799 29.541 28.738 0.006 0.000 1.257 105 Q HN 0.515 nan 8.270 nan 0.000 0.462 106 L N 1.351 122.576 121.223 0.004 0.000 2.083 106 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 106 L C 1.852 178.724 176.870 0.003 0.000 1.083 106 L CA 1.652 56.494 54.840 0.003 0.000 0.752 106 L CB -0.610 41.450 42.059 0.001 0.000 0.899 106 L HN 0.723 nan 8.230 nan 0.000 0.433 107 D N -0.002 120.400 120.400 0.003 0.000 2.144 107 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 107 D C 2.033 178.337 176.300 0.006 0.000 0.984 107 D CA 1.072 55.074 54.000 0.004 0.000 0.834 107 D CB 0.169 40.971 40.800 0.004 0.000 0.955 107 D HN 0.417 nan 8.370 nan 0.000 0.465 108 E N -0.321 119.885 120.200 0.009 0.000 2.153 108 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 108 E C 2.180 178.787 176.600 0.012 0.000 0.988 108 E CA 0.316 56.724 56.400 0.014 0.000 0.811 108 E CB 0.132 29.843 29.700 0.019 0.000 0.746 108 E HN 0.335 nan 8.360 nan 0.000 0.466 109 I N 1.050 121.626 120.570 0.009 0.000 2.286 109 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 109 I C 2.304 178.423 176.117 0.005 0.000 1.115 109 I CA 1.339 62.643 61.300 0.007 0.000 1.392 109 I CB -0.814 37.190 38.000 0.005 0.000 1.065 109 I HN 0.177 nan 8.210 nan 0.000 0.418 110 I N 0.531 121.103 120.570 0.003 0.000 2.226 110 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 110 I C 2.513 178.631 176.117 0.002 0.000 1.100 110 I CA 1.109 62.409 61.300 -0.000 0.000 1.374 110 I CB -0.354 37.645 38.000 -0.001 0.000 1.057 110 I HN 0.210 nan 8.210 nan 0.000 0.413 111 E N 0.841 121.044 120.200 0.006 0.000 2.051 111 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 111 E C 2.324 178.929 176.600 0.008 0.000 0.991 111 E CA 1.268 57.673 56.400 0.008 0.000 0.799 111 E CB -0.232 29.476 29.700 0.013 0.000 0.748 111 E HN 0.424 nan 8.360 nan 0.000 0.449 112 I N 1.243 121.819 120.570 0.009 0.000 2.226 112 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 112 I C 2.468 178.589 176.117 0.006 0.000 1.100 112 I CA 1.035 62.341 61.300 0.009 0.000 1.374 112 I CB -1.506 36.501 38.000 0.010 0.000 1.057 112 I HN -0.050 nan 8.210 nan 0.000 0.413 113 A N 0.929 123.751 122.820 0.002 0.000 1.902 113 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 113 A C 2.496 180.077 177.584 -0.005 0.000 1.181 113 A CA 1.439 53.474 52.037 -0.002 0.000 0.623 113 A CB -0.573 18.423 19.000 -0.007 0.000 0.818 113 A HN 0.329 nan 8.150 nan 0.000 0.443 114 R N -0.268 120.230 120.500 -0.004 0.000 2.075 114 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 114 R C 2.614 178.914 176.300 0.000 0.000 1.126 114 R CA 1.656 57.753 56.100 -0.005 0.000 0.963 114 R CB -0.370 29.928 30.300 -0.003 0.000 0.858 114 R HN 0.924 nan 8.270 nan 0.000 0.435 115 Q N -0.046 119.757 119.800 0.004 0.000 2.079 115 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 115 Q C 1.922 177.927 176.000 0.009 0.000 0.974 115 Q CA 1.381 57.189 55.803 0.008 0.000 0.840 115 Q CB -0.297 28.447 28.738 0.010 0.000 0.898 115 Q HN 0.146 nan 8.270 nan 0.000 0.430 116 M N 1.600 121.205 119.600 0.008 0.000 2.476 116 M HA -0.032 4.448 4.480 -0.000 0.000 0.262 116 M C 1.797 178.104 176.300 0.012 0.000 1.079 116 M CA 1.358 56.664 55.300 0.011 0.000 1.104 116 M CB -0.037 32.569 32.600 0.010 0.000 1.409 116 M HN 0.304 nan 8.290 nan 0.000 0.467 117 R N 0.605 121.107 120.500 0.004 0.000 2.117 117 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 117 R C 1.269 177.574 176.300 0.010 0.000 1.143 117 R CA 2.302 58.399 56.100 -0.005 0.000 0.968 117 R CB -2.221 28.067 30.300 -0.020 0.000 0.863 117 R HN 0.574 nan 8.270 nan 0.000 0.444 118 D N 0.459 120.871 120.400 0.019 0.000 2.144 118 D HA -0.228 4.412 4.640 -0.000 0.000 0.199 118 D C 1.752 178.085 176.300 0.055 0.000 0.984 118 D CA 1.468 55.489 54.000 0.036 0.000 0.834 118 D CB -0.163 40.656 40.800 0.032 0.000 0.955 118 D HN 0.507 nan 8.370 nan 0.000 0.465 119 K N 0.110 120.537 120.400 0.044 0.000 2.103 119 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 119 K C 0.923 177.566 176.600 0.073 0.000 1.052 119 K CA 0.585 56.902 56.287 0.051 0.000 0.945 119 K CB 0.015 32.536 32.500 0.035 0.000 0.722 119 K HN 0.131 nan 8.250 nan 0.000 0.443 120 S N -0.667 115.071 115.700 0.062 0.000 2.617 120 S HA 0.186 4.656 4.470 -0.000 0.000 0.269 120 S C -0.659 174.017 174.600 0.127 0.000 1.292 120 S CA -0.695 57.550 58.200 0.075 0.000 1.010 120 S CB 0.514 63.732 63.200 0.030 0.000 0.944 120 S HN 0.256 nan 8.310 nan 0.000 0.536 121 F N 2.687 122.639 119.950 0.003 0.000 2.530 121 F HA 0.507 5.034 4.527 0.000 0.000 0.318 121 F C 0.522 176.324 175.800 0.003 0.000 1.356 121 F CA -0.606 57.395 58.000 0.003 0.000 1.135 121 F CB -0.081 38.920 39.000 0.003 0.000 1.315 121 F HN 0.642 nan 8.300 nan 0.000 0.549 122 G N 1.594 110.261 108.800 -0.221 0.000 2.420 122 G HA2 0.244 4.204 3.960 -0.000 0.000 0.284 122 G HA3 0.244 4.204 3.960 -0.000 0.000 0.284 122 G C 0.651 175.341 174.900 -0.350 0.000 1.177 122 G CA -0.594 44.394 45.100 -0.187 0.000 0.841 122 G HN 0.537 nan 8.290 nan 0.000 0.527 123 R N -0.491 119.872 120.500 -0.229 0.000 2.075 123 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 123 R C 1.352 177.553 176.300 -0.164 0.000 1.126 123 R CA 1.629 57.601 56.100 -0.214 0.000 0.963 123 R CB -0.154 30.091 30.300 -0.090 0.000 0.858 123 R HN 0.674 nan 8.270 nan 0.000 0.435 124 T N -3.323 111.164 114.554 -0.113 0.000 2.864 124 T HA 0.180 4.530 4.350 -0.000 0.000 0.289 124 T C 0.720 175.378 174.700 -0.070 0.000 1.082 124 T CA -0.988 61.063 62.100 -0.082 0.000 1.009 124 T CB 1.397 70.233 68.868 -0.052 0.000 1.234 124 T HN -0.135 nan 8.240 nan 0.000 0.526 125 L N 0.924 122.116 121.223 -0.053 0.000 2.083 125 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 125 L C 2.639 179.490 176.870 -0.031 0.000 1.083 125 L CA 2.649 57.465 54.840 -0.040 0.000 0.752 125 L CB -1.805 40.236 42.059 -0.030 0.000 0.899 125 L HN 0.975 nan 8.230 nan 0.000 0.433 126 A N -1.010 121.793 122.820 -0.028 0.000 1.902 126 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 126 A C 2.546 180.119 177.584 -0.020 0.000 1.181 126 A CA 1.898 53.923 52.037 -0.020 0.000 0.623 126 A CB -0.841 18.149 19.000 -0.017 0.000 0.818 126 A HN 0.528 nan 8.150 nan 0.000 0.443 127 S N -0.369 115.314 115.700 -0.028 0.000 2.368 127 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 127 S C 2.058 176.645 174.600 -0.022 0.000 1.030 127 S CA 1.971 60.156 58.200 -0.024 0.000 0.999 127 S CB -0.805 62.374 63.200 -0.035 0.000 0.844 127 S HN 0.955 nan 8.310 nan 0.000 0.459 128 V N 1.120 121.015 119.914 -0.032 0.000 2.427 128 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 128 V C 2.601 178.688 176.094 -0.012 0.000 1.051 128 V CA 2.263 64.549 62.300 -0.024 0.000 1.048 128 V CB -2.277 29.526 31.823 -0.032 0.000 0.666 128 V HN 0.734 nan 8.190 nan 0.000 0.456 129 T N -2.256 112.291 114.554 -0.012 0.000 2.788 129 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 129 T C 1.967 176.665 174.700 -0.002 0.000 1.044 129 T CA 1.440 63.537 62.100 -0.006 0.000 1.139 129 T CB -0.507 68.358 68.868 -0.006 0.000 0.867 129 T HN 0.393 nan 8.240 nan 0.000 0.454 130 K N 0.963 121.361 120.400 -0.003 0.000 2.097 130 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 130 K C 2.350 178.952 176.600 0.004 0.000 1.049 130 K CA 1.541 57.828 56.287 0.000 0.000 0.933 130 K CB -0.445 32.055 32.500 0.000 0.000 0.717 130 K HN 0.505 nan 8.250 nan 0.000 0.442 131 E N 0.959 121.161 120.200 0.004 0.000 2.051 131 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 131 E C 1.945 178.551 176.600 0.009 0.000 0.991 131 E CA 0.994 57.399 56.400 0.008 0.000 0.799 131 E CB -0.119 29.588 29.700 0.011 0.000 0.748 131 E HN 0.226 nan 8.360 nan 0.000 0.449 132 I N 0.136 120.709 120.570 0.007 0.000 2.315 132 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 132 I C 2.220 178.342 176.117 0.008 0.000 1.117 132 I CA 0.455 61.760 61.300 0.008 0.000 1.404 132 I CB -0.200 37.804 38.000 0.007 0.000 1.071 132 I HN 0.219 nan 8.210 nan 0.000 0.419 133 L N 1.239 122.466 121.223 0.007 0.000 2.131 133 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 133 L C 2.311 179.187 176.870 0.009 0.000 1.092 133 L CA 2.042 56.886 54.840 0.008 0.000 0.759 133 L CB -1.067 40.996 42.059 0.006 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 G N -1.888 106.917 108.800 0.009 0.000 2.418 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 134 G C 1.441 176.347 174.900 0.010 0.000 1.158 134 G CA 1.188 46.294 45.100 0.009 0.000 0.771 134 G HN 0.431 nan 8.290 nan 0.000 0.545 135 T N 1.604 116.164 114.554 0.010 0.000 2.777 135 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 135 T C 2.819 177.526 174.700 0.011 0.000 1.040 135 T CA 1.425 63.532 62.100 0.011 0.000 1.141 135 T CB -0.346 68.529 68.868 0.011 0.000 0.868 135 T HN 0.367 nan 8.240 nan 0.000 0.444 136 A N 1.468 124.296 122.820 0.012 0.000 1.933 136 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 136 A C 2.280 179.873 177.584 0.014 0.000 1.175 136 A CA 1.463 53.508 52.037 0.014 0.000 0.628 136 A CB -0.637 18.371 19.000 0.013 0.000 0.814 136 A HN 0.550 nan 8.150 nan 0.000 0.444 137 Q N 0.103 119.910 119.800 0.012 0.000 2.124 137 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 137 Q C 2.462 178.470 176.000 0.013 0.000 0.977 137 Q CA 1.921 57.731 55.803 0.013 0.000 0.850 137 Q CB -0.303 28.442 28.738 0.011 0.000 0.901 137 Q HN 0.875 nan 8.270 nan 0.000 0.429 138 S N -0.037 115.670 115.700 0.012 0.000 2.383 138 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 138 S C 1.993 176.600 174.600 0.012 0.000 1.026 138 S CA 0.988 59.195 58.200 0.011 0.000 0.981 138 S CB -0.451 62.754 63.200 0.009 0.000 0.818 138 S HN 0.233 nan 8.310 nan 0.000 0.472 139 V N 1.713 121.635 119.914 0.014 0.000 2.809 139 V HA 0.265 4.385 4.120 -0.000 0.000 0.256 139 V C 1.583 177.689 176.094 0.020 0.000 1.080 139 V CA 1.400 63.709 62.300 0.016 0.000 1.102 139 V CB -0.793 31.040 31.823 0.017 0.000 0.705 139 V HN 0.954 nan 8.190 nan 0.000 0.475 140 G N -0.650 108.163 108.800 0.021 0.000 2.132 140 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 140 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 140 G C 0.218 175.137 174.900 0.031 0.000 0.989 140 G CA 0.112 45.229 45.100 0.028 0.000 0.676 140 G HN 0.830 nan 8.290 nan 0.000 0.522 141 C N 1.248 120.563 119.300 0.025 0.000 2.285 141 C HA 0.797 5.257 4.460 -0.000 0.000 0.335 141 C C 1.017 176.019 174.990 0.020 0.000 1.267 141 C CA -0.941 58.092 59.018 0.024 0.000 1.762 141 C CB 0.258 28.012 27.740 0.023 0.000 2.365 141 C HN 0.581 nan 8.230 nan 0.000 0.527 142 R N 4.012 124.523 120.500 0.018 0.000 2.532 142 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 142 R C -0.315 175.991 176.300 0.010 0.000 1.032 142 R CA -0.393 55.715 56.100 0.013 0.000 1.089 142 R CB 1.492 31.798 30.300 0.010 0.000 1.098 142 R HN 0.696 nan 8.270 nan 0.000 0.526 143 V N 0.000 119.919 119.914 0.008 0.000 2.409 143 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 143 V CA 0.000 62.304 62.300 0.006 0.000 1.235 143 V CB 0.000 31.826 31.823 0.006 0.000 1.184 143 V HN 0.000 nan 8.190 nan 0.000 0.556