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 2wrl_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 K N 2.813 123.138 120.400 -0.124 0.000 2.483 2 K HA 0.680 5.000 4.320 0.000 0.000 0.256 2 K C -0.511 175.608 176.600 -0.801 0.000 0.961 2 K CA -0.220 55.870 56.287 -0.328 0.000 0.873 2 K CB 2.110 34.544 32.500 -0.110 0.000 1.107 2 K HN 0.532 nan 8.250 nan 0.000 0.432 3 T N 1.236 115.230 114.554 -0.933 0.000 2.889 3 T HA 0.458 4.808 4.350 0.000 0.000 0.278 3 T C -0.263 173.549 174.700 -1.480 0.000 0.995 3 T CA -0.312 61.214 62.100 -0.956 0.000 0.966 3 T CB 0.494 69.163 68.868 -0.331 0.000 1.237 3 T HN 0.587 nan 8.240 nan 0.000 0.591 4 Y N -2.106 118.187 120.300 -0.012 0.000 2.730 4 Y HA 0.280 4.830 4.550 0.000 0.000 0.298 4 Y C 0.398 176.288 175.900 -0.016 0.000 0.948 4 Y CA -0.856 57.239 58.100 -0.009 0.000 1.127 4 Y CB -0.865 37.594 38.460 -0.002 0.000 1.437 4 Y HN 0.220 nan 8.280 nan 0.000 0.589 5 V N 6.017 125.997 119.914 0.111 0.000 3.067 5 V HA -0.166 3.954 4.120 0.000 0.000 0.285 5 V C -1.595 174.518 176.094 0.032 0.000 1.308 5 V CA -0.407 61.922 62.300 0.048 0.000 1.374 5 V CB -0.345 31.480 31.823 0.004 0.000 0.808 5 V HN 0.154 nan 8.190 nan 0.000 0.448 6 P HA 0.385 nan 4.420 nan 0.000 0.284 6 P C -0.505 176.800 177.300 0.008 0.000 1.258 6 P CA -0.838 62.273 63.100 0.019 0.000 0.824 6 P CB 1.223 32.934 31.700 0.018 0.000 1.038 7 K N 0.687 121.093 120.400 0.011 0.000 2.138 7 K HA 0.118 4.438 4.320 0.000 0.000 0.251 7 K C 0.589 177.197 176.600 0.012 0.000 1.015 7 K CA -0.460 55.832 56.287 0.009 0.000 0.917 7 K CB 0.144 32.650 32.500 0.010 0.000 1.021 7 K HN 0.398 nan 8.250 nan 0.000 0.485 8 Q N 1.560 121.368 119.800 0.014 0.000 2.740 8 Q HA -0.090 4.250 4.340 0.000 0.000 0.296 8 Q C -0.207 175.811 176.000 0.031 0.000 1.314 8 Q CA -0.207 55.609 55.803 0.022 0.000 1.037 8 Q CB -0.799 27.953 28.738 0.025 0.000 1.370 8 Q HN 0.244 nan 8.270 nan 0.000 0.489 9 V N 1.306 121.239 119.914 0.032 0.000 3.524 9 V HA -0.119 4.001 4.120 0.000 0.000 0.303 9 V C 0.554 176.683 176.094 0.058 0.000 1.130 9 V CA 0.273 62.597 62.300 0.041 0.000 1.225 9 V CB 0.619 32.467 31.823 0.042 0.000 1.056 9 V HN 0.576 nan 8.190 nan 0.000 0.495 10 E N 3.666 123.904 120.200 0.063 0.000 2.174 10 E HA 0.331 4.681 4.350 0.000 0.000 0.282 10 E C -2.345 174.319 176.600 0.106 0.000 0.992 10 E CA -2.457 53.989 56.400 0.076 0.000 0.803 10 E CB 1.049 30.786 29.700 0.062 0.000 1.090 10 E HN 0.482 nan 8.360 nan 0.000 0.396 11 P HA 0.040 nan 4.420 nan 0.000 0.263 11 P C -0.702 176.698 177.300 0.166 0.000 1.276 11 P CA -0.014 63.184 63.100 0.163 0.000 0.986 11 P CB -0.012 31.770 31.700 0.137 0.000 1.105 12 R N 3.533 124.141 120.500 0.180 0.000 2.267 12 R HA 0.186 4.526 4.340 0.000 0.000 0.319 12 R C -0.429 176.019 176.300 0.246 0.000 1.067 12 R CA -0.417 55.818 56.100 0.225 0.000 0.936 12 R CB 0.223 30.622 30.300 0.164 0.000 1.006 12 R HN 0.245 nan 8.270 nan 0.000 0.452 13 W N 3.588 124.918 121.300 0.049 0.000 2.141 13 W HA 0.437 5.097 4.660 0.000 0.000 0.354 13 W C -0.357 176.202 176.519 0.068 0.000 1.297 13 W CA -0.135 57.258 57.345 0.081 0.000 1.380 13 W CB 0.776 30.242 29.460 0.010 0.000 1.168 13 W HN 0.181 nan 8.180 nan 0.000 0.639 14 V N 2.757 122.843 119.914 0.286 0.000 3.077 14 V HA 0.384 4.504 4.120 0.000 0.000 0.299 14 V C -1.271 174.896 176.094 0.121 0.000 1.276 14 V CA -1.182 61.211 62.300 0.156 0.000 0.993 14 V CB 2.111 33.990 31.823 0.094 0.000 1.076 14 V HN 0.377 nan 8.190 nan 0.000 0.434 15 L N 5.065 126.317 121.223 0.049 0.000 2.362 15 L HA 0.811 5.151 4.340 0.000 0.000 0.271 15 L C -1.262 175.594 176.870 -0.022 0.000 1.002 15 L CA -0.519 54.308 54.840 -0.023 0.000 0.818 15 L CB 1.582 43.559 42.059 -0.138 0.000 1.298 15 L HN 0.853 nan 8.230 nan 0.000 0.420 16 I N 3.411 123.968 120.570 -0.023 0.000 2.785 16 I HA 0.361 4.531 4.170 0.000 0.000 0.293 16 I C -2.231 173.886 176.117 0.001 0.000 1.446 16 I CA -0.181 61.114 61.300 -0.010 0.000 1.028 16 I CB 2.471 40.469 38.000 -0.003 0.000 1.349 16 I HN 0.768 nan 8.210 nan 0.000 0.438 17 D N 5.981 126.384 120.400 0.005 0.000 2.351 17 D HA 0.457 5.097 4.640 0.000 0.000 0.235 17 D C -1.094 175.216 176.300 0.018 0.000 1.331 17 D CA -0.123 53.888 54.000 0.019 0.000 0.959 17 D CB 1.576 42.391 40.800 0.026 0.000 1.432 17 D HN 0.619 nan 8.370 nan 0.000 0.544 18 A N 3.920 126.751 122.820 0.017 0.000 3.094 18 A HA 0.306 4.626 4.320 0.000 0.000 0.288 18 A C 1.445 179.041 177.584 0.020 0.000 1.519 18 A CA -0.166 51.880 52.037 0.015 0.000 1.227 18 A CB -0.326 18.681 19.000 0.011 0.000 1.175 18 A HN 0.665 nan 8.150 nan 0.000 0.568 19 E N 0.918 121.133 120.200 0.024 0.000 2.164 19 E HA -0.231 4.119 4.350 0.000 0.000 0.206 19 E C 1.135 177.750 176.600 0.024 0.000 1.032 19 E CA 1.585 58.001 56.400 0.027 0.000 0.832 19 E CB -0.310 29.407 29.700 0.028 0.000 0.742 19 E HN 0.494 nan 8.360 nan 0.000 0.460 20 G N 0.928 109.739 108.800 0.019 0.000 3.782 20 G HA2 0.076 4.036 3.960 0.000 0.000 0.288 20 G HA3 0.076 4.036 3.960 0.000 0.000 0.288 20 G C -0.271 174.639 174.900 0.015 0.000 1.300 20 G CA -0.558 44.553 45.100 0.017 0.000 1.261 20 G HN -0.093 nan 8.290 nan 0.000 0.591 21 K N 0.514 120.924 120.400 0.017 0.000 2.259 21 K HA 0.345 4.665 4.320 0.000 0.000 0.249 21 K C -0.225 176.386 176.600 0.018 0.000 0.942 21 K CA -0.451 55.845 56.287 0.015 0.000 0.816 21 K CB 1.482 33.989 32.500 0.013 0.000 1.155 21 K HN -0.005 nan 8.250 nan 0.000 0.428 22 T N 4.489 119.052 114.554 0.015 0.000 2.825 22 T HA 0.042 4.392 4.350 0.000 0.000 0.270 22 T C 0.710 175.423 174.700 0.020 0.000 0.919 22 T CA -0.094 62.016 62.100 0.017 0.000 1.159 22 T CB -0.900 67.975 68.868 0.011 0.000 0.889 22 T HN 0.470 nan 8.240 nan 0.000 0.565 23 L N 2.087 123.328 121.223 0.030 0.000 2.573 23 L HA 0.340 4.680 4.340 0.000 0.000 0.290 23 L C 1.203 178.093 176.870 0.034 0.000 1.247 23 L CA 0.851 55.714 54.840 0.038 0.000 0.876 23 L CB -0.180 41.912 42.059 0.055 0.000 1.123 23 L HN 0.746 nan 8.230 nan 0.000 0.505 24 G N 2.944 111.764 108.800 0.032 0.000 2.454 24 G HA2 -0.280 3.680 3.960 0.000 0.000 0.225 24 G HA3 -0.280 3.680 3.960 0.000 0.000 0.225 24 G C 1.230 176.136 174.900 0.011 0.000 1.138 24 G CA 0.281 45.396 45.100 0.025 0.000 0.667 24 G HN 0.675 nan 8.290 nan 0.000 0.512 25 R N 0.479 120.985 120.500 0.009 0.000 2.148 25 R HA 0.142 4.482 4.340 0.000 0.000 0.223 25 R C 2.582 178.880 176.300 -0.002 0.000 1.088 25 R CA 1.915 58.017 56.100 0.002 0.000 0.985 25 R CB -0.315 29.986 30.300 0.003 0.000 0.880 25 R HN 0.844 nan 8.270 nan 0.000 0.451 26 L N -3.686 117.538 121.223 0.002 0.000 2.642 26 L HA 0.479 4.819 4.340 0.000 0.000 0.233 26 L C 1.764 178.631 176.870 -0.004 0.000 1.077 26 L CA 1.000 55.838 54.840 -0.003 0.000 0.879 26 L CB -0.550 41.511 42.059 0.002 0.000 1.151 26 L HN -0.160 nan 8.230 nan 0.000 0.495 27 A N -0.439 122.386 122.820 0.008 0.000 2.216 27 A HA -0.049 4.271 4.320 0.000 0.000 0.214 27 A C 2.237 179.822 177.584 0.002 0.000 1.160 27 A CA 1.589 53.635 52.037 0.014 0.000 0.725 27 A CB -0.988 18.034 19.000 0.037 0.000 0.784 27 A HN 0.518 nan 8.150 nan 0.000 0.472 28 T N -1.128 113.421 114.554 -0.009 0.000 3.035 28 T HA 0.007 4.357 4.350 0.000 0.000 0.259 28 T C 1.857 176.533 174.700 -0.041 0.000 1.078 28 T CA 1.379 63.466 62.100 -0.021 0.000 1.132 28 T CB -0.162 68.693 68.868 -0.021 0.000 0.900 28 T HN 0.575 nan 8.240 nan 0.000 0.480 29 K N 0.681 121.054 120.400 -0.044 0.000 2.005 29 K HA 0.170 4.490 4.320 0.000 0.000 0.206 29 K C 2.165 178.713 176.600 -0.086 0.000 1.044 29 K CA 1.130 57.376 56.287 -0.069 0.000 0.942 29 K CB -0.267 32.197 32.500 -0.061 0.000 0.727 29 K HN 0.296 nan 8.250 nan 0.000 0.439 30 I N 1.878 122.410 120.570 -0.063 0.000 2.229 30 I HA -0.372 3.798 4.170 0.000 0.000 0.250 30 I C 2.593 178.668 176.117 -0.069 0.000 1.096 30 I CA 1.388 62.649 61.300 -0.065 0.000 1.358 30 I CB -0.646 37.331 38.000 -0.037 0.000 1.047 30 I HN 0.216 nan 8.210 nan 0.000 0.422 31 A N 0.687 123.476 122.820 -0.051 0.000 1.851 31 A HA -0.228 4.092 4.320 0.000 0.000 0.216 31 A C 2.378 179.918 177.584 -0.074 0.000 1.195 31 A CA 2.636 54.647 52.037 -0.044 0.000 0.622 31 A CB -1.239 17.743 19.000 -0.031 0.000 0.831 31 A HN 0.413 nan 8.150 nan 0.000 0.444 32 T N 0.190 114.681 114.554 -0.105 0.000 2.803 32 T HA -0.125 4.225 4.350 0.000 0.000 0.269 32 T C 1.636 176.247 174.700 -0.150 0.000 1.052 32 T CA 1.575 63.589 62.100 -0.142 0.000 1.136 32 T CB -0.293 68.485 68.868 -0.150 0.000 0.864 32 T HN 0.207 nan 8.240 nan 0.000 0.467 33 L N 0.304 121.414 121.223 -0.190 0.000 2.131 33 L HA 0.095 4.435 4.340 0.000 0.000 0.206 33 L C 2.226 179.063 176.870 -0.053 0.000 1.087 33 L CA 0.955 55.658 54.840 -0.229 0.000 0.767 33 L CB -0.797 41.117 42.059 -0.242 0.000 0.917 33 L HN 0.205 nan 8.230 nan 0.000 0.441 34 L N -0.213 120.979 121.223 -0.052 0.000 2.083 34 L HA -0.133 4.207 4.340 0.000 0.000 0.209 34 L C 1.111 178.010 176.870 0.048 0.000 1.083 34 L CA 1.442 56.259 54.840 -0.038 0.000 0.752 34 L CB -0.838 41.191 42.059 -0.050 0.000 0.899 34 L HN 0.300 nan 8.230 nan 0.000 0.433 35 R N 0.120 120.676 120.500 0.094 0.000 3.436 35 R HA 0.278 4.618 4.340 0.000 0.000 0.247 35 R C 0.628 177.120 176.300 0.320 0.000 1.434 35 R CA -0.136 56.134 56.100 0.282 0.000 1.543 35 R CB -0.189 30.231 30.300 0.201 0.000 1.289 35 R HN 0.158 nan 8.270 nan 0.000 0.664 36 G N 1.933 110.949 108.800 0.360 0.000 2.829 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.315 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.315 36 G C 0.569 175.722 174.900 0.422 0.000 0.382 36 G CA 0.464 45.827 45.100 0.437 0.000 1.311 36 G HN 0.505 nan 8.290 nan 0.000 0.251 37 K N 0.663 121.198 120.400 0.226 0.000 2.358 37 K HA 0.054 4.374 4.320 0.000 0.000 0.200 37 K C 1.716 178.322 176.600 0.010 0.000 1.030 37 K CA 0.018 56.187 56.287 -0.197 0.000 1.097 37 K CB 0.205 32.365 32.500 -0.566 0.000 0.862 37 K HN 0.773 nan 8.250 nan 0.000 0.534 38 H N -0.404 118.631 119.070 -0.058 0.000 2.520 38 H HA 0.101 4.657 4.556 0.000 0.000 0.279 38 H C -0.192 175.141 175.328 0.009 0.000 0.990 38 H CA -0.147 55.881 56.048 -0.034 0.000 1.288 38 H CB -0.120 29.629 29.762 -0.022 0.000 1.446 38 H HN -0.020 nan 8.280 nan 0.000 0.538 39 R N 2.812 123.113 120.500 -0.331 0.000 2.346 39 R HA 0.284 4.624 4.340 0.000 0.000 0.311 39 R C -2.146 174.135 176.300 -0.032 0.000 0.983 39 R CA -1.993 53.976 56.100 -0.218 0.000 0.880 39 R CB 0.681 30.791 30.300 -0.317 0.000 1.100 39 R HN -0.026 nan 8.270 nan 0.000 0.453 40 P HA -0.133 nan 4.420 nan 0.000 0.247 40 P C -0.786 176.541 177.300 0.045 0.000 1.215 40 P CA 0.827 63.942 63.100 0.025 0.000 0.752 40 P CB 0.044 31.745 31.700 0.002 0.000 0.927 41 D N -2.485 117.950 120.400 0.059 0.000 2.363 41 D HA -0.017 4.623 4.640 0.000 0.000 0.214 41 D C 0.539 176.883 176.300 0.073 0.000 1.093 41 D CA -0.404 53.626 54.000 0.051 0.000 0.837 41 D CB -0.526 40.291 40.800 0.029 0.000 0.948 41 D HN 0.287 nan 8.370 nan 0.000 0.507 42 W N 2.382 123.660 121.300 -0.035 0.000 2.435 42 W HA 0.013 4.673 4.660 0.000 0.000 0.337 42 W C -0.995 175.518 176.519 -0.009 0.000 1.300 42 W CA 0.812 58.145 57.345 -0.020 0.000 1.298 42 W CB 0.442 29.889 29.460 -0.022 0.000 1.217 42 W HN -0.148 nan 8.180 nan 0.000 0.565 43 T N 8.656 122.527 114.554 -1.139 0.000 3.050 43 T HA 0.121 4.471 4.350 0.000 0.000 0.310 43 T C -1.156 172.751 174.700 -1.322 0.000 0.978 43 T CA -0.900 60.636 62.100 -0.939 0.000 1.013 43 T CB 2.015 70.625 68.868 -0.430 0.000 1.000 43 T HN 0.304 nan 8.240 nan 0.000 0.447 44 P HA -0.179 nan 4.420 nan 0.000 0.217 44 P C 0.061 177.161 177.300 -0.333 0.000 1.151 44 P CA 1.292 64.076 63.100 -0.527 0.000 0.849 44 P CB -0.132 31.501 31.700 -0.111 0.000 0.787 45 N N -1.452 117.077 118.700 -0.284 0.000 2.707 45 N HA 0.371 5.111 4.740 0.000 0.000 0.235 45 N C 0.000 175.409 175.510 -0.169 0.000 1.028 45 N CA -0.784 52.166 53.050 -0.165 0.000 0.906 45 N CB 1.920 40.348 38.487 -0.099 0.000 1.131 45 N HN -0.098 nan 8.380 nan 0.000 0.509 46 V N 2.337 122.157 119.914 -0.158 0.000 6.173 46 V HA 0.510 4.630 4.120 0.000 0.000 0.089 46 V C -0.941 175.110 176.094 -0.071 0.000 1.031 46 V CA 0.764 62.994 62.300 -0.116 0.000 0.769 46 V CB -0.124 31.606 31.823 -0.154 0.000 1.094 46 V HN 0.997 nan 8.190 nan 0.000 0.708 47 A N 1.040 123.817 122.820 -0.072 0.000 4.591 47 A HA 0.083 4.403 4.320 0.000 0.000 0.193 47 A C -0.296 177.296 177.584 0.015 0.000 1.099 47 A CA 0.611 52.637 52.037 -0.018 0.000 0.900 47 A CB -2.246 16.739 19.000 -0.025 0.000 0.873 47 A HN 1.174 nan 8.150 nan 0.000 0.445 48 M N 0.867 120.494 119.600 0.044 0.000 3.029 48 M HA 0.397 4.877 4.480 0.000 0.000 0.267 48 M C 1.044 177.418 176.300 0.124 0.000 1.270 48 M CA 0.929 56.278 55.300 0.080 0.000 1.101 48 M CB 0.420 33.064 32.600 0.075 0.000 1.266 48 M HN 0.978 nan 8.290 nan 0.000 0.503 49 G N 0.282 109.128 108.800 0.076 0.000 2.380 49 G HA2 0.282 4.242 3.960 0.000 0.000 0.262 49 G HA3 0.282 4.242 3.960 0.000 0.000 0.262 49 G C -0.643 174.278 174.900 0.034 0.000 1.243 49 G CA -0.695 44.429 45.100 0.040 0.000 0.865 49 G HN 0.372 nan 8.290 nan 0.000 0.513 50 D N 2.096 122.541 120.400 0.075 0.000 2.339 50 D HA 0.050 4.690 4.640 0.000 0.000 0.256 50 D C 0.023 176.301 176.300 -0.036 0.000 1.214 50 D CA 0.104 54.157 54.000 0.088 0.000 0.877 50 D CB 0.832 41.706 40.800 0.124 0.000 1.111 50 D HN 0.123 nan 8.370 nan 0.000 0.478 51 F N 1.649 121.302 119.950 -0.495 0.000 2.495 51 F HA -0.026 4.501 4.527 0.000 0.000 0.370 51 F C 0.748 176.300 175.800 -0.413 0.000 1.117 51 F CA -0.182 57.379 58.000 -0.732 0.000 1.060 51 F CB -0.200 37.677 39.000 -1.872 0.000 1.065 51 F HN 0.012 nan 8.300 nan 0.000 0.571 52 V N 5.465 125.315 119.914 -0.106 0.000 2.406 52 V HA 0.285 4.405 4.120 0.000 0.000 0.272 52 V C 0.127 176.254 176.094 0.056 0.000 1.043 52 V CA -0.708 61.588 62.300 -0.007 0.000 0.915 52 V CB 1.243 33.042 31.823 -0.040 0.000 0.988 52 V HN 0.367 nan 8.190 nan 0.000 0.466 53 V N 5.499 125.502 119.914 0.149 0.000 2.617 53 V HA 0.517 4.637 4.120 0.000 0.000 0.298 53 V C -0.066 176.100 176.094 0.120 0.000 1.048 53 V CA -0.574 61.860 62.300 0.222 0.000 0.964 53 V CB 1.837 33.834 31.823 0.290 0.000 1.004 53 V HN 0.555 nan 8.190 nan 0.000 0.466 54 V N 4.490 124.503 119.914 0.165 0.000 2.454 54 V HA 0.265 4.385 4.120 0.000 0.000 0.267 54 V C -0.023 176.181 176.094 0.183 0.000 0.993 54 V CA -0.277 62.092 62.300 0.114 0.000 0.836 54 V CB 1.341 33.208 31.823 0.072 0.000 1.055 54 V HN 0.663 nan 8.190 nan 0.000 0.452 55 V N 3.965 123.957 119.914 0.131 0.000 3.385 55 V HA 0.385 4.505 4.120 0.000 0.000 0.301 55 V C 1.168 177.334 176.094 0.120 0.000 1.082 55 V CA 0.364 62.757 62.300 0.155 0.000 1.085 55 V CB 1.143 33.018 31.823 0.087 0.000 1.152 55 V HN 1.102 nan 8.190 nan 0.000 0.465 56 N N 0.990 119.761 118.700 0.119 0.000 2.669 56 N HA -0.192 4.548 4.740 0.000 0.000 0.266 56 N C 0.288 175.847 175.510 0.082 0.000 1.024 56 N CA 0.193 53.295 53.050 0.088 0.000 0.766 56 N CB -0.492 38.032 38.487 0.062 0.000 0.898 56 N HN 0.976 nan 8.380 nan 0.000 0.548 57 A N 1.938 124.816 122.820 0.097 0.000 2.529 57 A HA 0.124 4.444 4.320 0.000 0.000 0.243 57 A C 0.941 178.560 177.584 0.058 0.000 1.781 57 A CA 0.971 53.054 52.037 0.077 0.000 0.877 57 A CB -0.216 18.831 19.000 0.078 0.000 1.601 57 A HN 0.867 nan 8.150 nan 0.000 0.674 58 D N -2.158 118.272 120.400 0.050 0.000 3.551 58 D HA -0.350 4.290 4.640 0.000 0.000 0.248 58 D C 0.129 176.451 176.300 0.037 0.000 1.937 58 D CA 1.617 55.641 54.000 0.039 0.000 1.068 58 D CB -0.695 40.126 40.800 0.034 0.000 0.837 58 D HN 0.773 nan 8.370 nan 0.000 0.985 59 K N -1.942 118.476 120.400 0.031 0.000 3.539 59 K HA -0.246 4.074 4.320 0.000 0.000 0.283 59 K C 0.876 177.493 176.600 0.028 0.000 1.072 59 K CA 1.704 58.007 56.287 0.028 0.000 1.092 59 K CB -2.089 30.428 32.500 0.029 0.000 1.433 59 K HN 0.637 nan 8.250 nan 0.000 0.429 60 I N 2.160 122.749 120.570 0.032 0.000 3.110 60 I HA -0.175 3.995 4.170 0.000 0.000 0.305 60 I C 1.061 177.196 176.117 0.029 0.000 1.232 60 I CA 0.550 61.869 61.300 0.033 0.000 1.431 60 I CB 0.094 38.118 38.000 0.040 0.000 1.320 60 I HN -0.012 nan 8.210 nan 0.000 0.583 61 R N 4.081 124.596 120.500 0.026 0.000 2.294 61 R HA 0.504 4.844 4.340 0.000 0.000 0.319 61 R C -1.023 175.292 176.300 0.025 0.000 0.984 61 R CA -0.755 55.359 56.100 0.023 0.000 0.861 61 R CB 1.605 31.915 30.300 0.018 0.000 1.104 61 R HN 0.428 nan 8.270 nan 0.000 0.451 62 V N 4.852 124.781 119.914 0.024 0.000 2.380 62 V HA 0.158 4.278 4.120 0.000 0.000 0.286 62 V C 0.616 176.719 176.094 0.016 0.000 1.015 62 V CA -0.122 62.192 62.300 0.024 0.000 0.834 62 V CB 1.160 33.003 31.823 0.033 0.000 1.009 62 V HN 0.994 nan 8.190 nan 0.000 0.428 63 T N 4.667 119.228 114.554 0.011 0.000 2.044 63 T HA -0.279 4.071 4.350 0.000 0.000 0.084 63 T C 1.112 175.816 174.700 0.006 0.000 1.914 63 T CA 1.735 63.839 62.100 0.007 0.000 0.817 63 T CB -1.171 67.698 68.868 0.003 0.000 0.822 63 T HN 1.118 nan 8.240 nan 0.000 0.372 64 G N 0.780 109.582 108.800 0.003 0.000 3.286 64 G HA2 0.352 4.312 3.960 0.000 0.000 0.173 64 G HA3 0.352 4.312 3.960 0.000 0.000 0.173 64 G C -0.446 174.456 174.900 0.003 0.000 1.704 64 G CA -0.657 44.444 45.100 0.002 0.000 1.041 64 G HN 0.576 nan 8.290 nan 0.000 0.561 65 K N 1.619 122.019 120.400 -0.000 0.000 2.320 65 K HA 0.057 4.377 4.320 0.000 0.000 0.273 65 K C -0.254 176.346 176.600 -0.001 0.000 1.146 65 K CA 0.521 56.808 56.287 -0.000 0.000 1.144 65 K CB 0.464 32.962 32.500 -0.003 0.000 0.878 65 K HN 0.259 nan 8.250 nan 0.000 0.458 66 K N 2.491 122.894 120.400 0.005 0.000 2.609 66 K HA 0.242 4.562 4.320 0.000 0.000 0.195 66 K C -0.294 176.317 176.600 0.019 0.000 1.144 66 K CA -0.065 56.226 56.287 0.008 0.000 1.084 66 K CB 0.700 33.208 32.500 0.012 0.000 0.877 66 K HN 0.392 nan 8.250 nan 0.000 0.540 67 L N 0.863 122.096 121.223 0.016 0.000 2.372 67 L HA 0.318 4.658 4.340 0.000 0.000 0.273 67 L C 0.340 177.218 176.870 0.015 0.000 0.989 67 L CA -0.176 54.677 54.840 0.022 0.000 0.841 67 L CB 1.609 43.680 42.059 0.020 0.000 1.225 67 L HN 0.224 nan 8.230 nan 0.000 0.414 68 E N 0.344 120.555 120.200 0.017 0.000 4.252 68 E HA -0.212 4.138 4.350 0.000 0.000 0.373 68 E C 0.961 177.561 176.600 0.001 0.000 0.570 68 E CA 0.868 57.275 56.400 0.010 0.000 1.570 68 E CB -0.425 29.279 29.700 0.007 0.000 1.887 68 E HN 0.729 nan 8.360 nan 0.000 0.407 69 Q N 0.717 120.515 119.800 -0.003 0.000 2.178 69 Q HA 0.069 4.409 4.340 0.000 0.000 0.195 69 Q C 1.033 177.014 176.000 -0.033 0.000 0.960 69 Q CA 0.772 56.566 55.803 -0.016 0.000 0.843 69 Q CB 0.062 28.792 28.738 -0.014 0.000 0.927 69 Q HN 0.007 nan 8.270 nan 0.000 0.487 70 K N 1.257 121.637 120.400 -0.033 0.000 2.297 70 K HA 0.291 4.611 4.320 0.000 0.000 0.286 70 K C -0.804 175.742 176.600 -0.090 0.000 1.053 70 K CA 0.153 56.392 56.287 -0.080 0.000 0.940 70 K CB 0.213 32.679 32.500 -0.057 0.000 1.019 70 K HN -0.060 nan 8.250 nan 0.000 0.475 71 I N 4.176 124.639 120.570 -0.178 0.000 2.689 71 I HA 0.324 4.494 4.170 0.000 0.000 0.299 71 I C -0.834 175.089 176.117 -0.324 0.000 1.059 71 I CA -1.243 59.976 61.300 -0.134 0.000 1.055 71 I CB 1.515 39.478 38.000 -0.062 0.000 1.243 71 I HN 0.502 nan 8.210 nan 0.000 0.425 72 Y N 1.788 122.045 120.300 -0.072 0.000 2.453 72 Y HA 0.604 5.154 4.550 0.000 0.000 0.326 72 Y C 0.336 176.203 175.900 -0.056 0.000 1.186 72 Y CA -0.379 57.654 58.100 -0.113 0.000 1.200 72 Y CB 2.129 40.473 38.460 -0.192 0.000 1.247 72 Y HN 0.419 nan 8.280 nan 0.000 0.482 73 T N 2.104 116.710 114.554 0.086 0.000 2.907 73 T HA 0.721 5.071 4.350 0.000 0.000 0.292 73 T C -1.087 173.690 174.700 0.128 0.000 1.043 73 T CA -1.091 61.061 62.100 0.086 0.000 1.003 73 T CB 1.854 70.752 68.868 0.049 0.000 1.084 73 T HN 0.465 nan 8.240 nan 0.000 0.483 74 R N 1.038 121.616 120.500 0.130 0.000 2.572 74 R HA 0.291 4.631 4.340 0.000 0.000 0.273 74 R C -2.243 174.159 176.300 0.169 0.000 1.168 74 R CA -0.714 55.468 56.100 0.136 0.000 1.021 74 R CB 1.380 31.741 30.300 0.102 0.000 1.249 74 R HN 0.735 nan 8.270 nan 0.000 0.423 75 Y N 3.633 123.962 120.300 0.047 0.000 2.464 75 Y HA 0.350 4.900 4.550 0.000 0.000 0.326 75 Y C -0.531 175.407 175.900 0.064 0.000 0.969 75 Y CA -0.819 57.310 58.100 0.049 0.000 1.270 75 Y CB 1.062 39.547 38.460 0.041 0.000 1.103 75 Y HN 0.551 nan 8.280 nan 0.000 0.491 76 S N 2.674 118.122 115.700 -0.419 0.000 2.548 76 S HA 0.235 4.705 4.470 0.000 0.000 0.277 76 S C 1.474 175.665 174.600 -0.681 0.000 1.315 76 S CA -0.230 57.751 58.200 -0.366 0.000 1.050 76 S CB 1.425 64.524 63.200 -0.169 0.000 0.918 76 S HN 1.053 nan 8.310 nan 0.000 0.497 77 G N 1.507 110.075 108.800 -0.386 0.000 2.631 77 G HA2 -0.165 3.795 3.960 0.000 0.000 0.221 77 G HA3 -0.165 3.795 3.960 0.000 0.000 0.221 77 G C 0.123 174.898 174.900 -0.208 0.000 1.095 77 G CA 0.790 45.691 45.100 -0.332 0.000 0.727 77 G HN 0.723 nan 8.290 nan 0.000 0.587 78 Y N 0.482 120.638 120.300 -0.240 0.000 2.281 78 Y HA 0.387 4.937 4.550 0.000 0.000 0.337 78 Y C -1.764 174.146 175.900 0.015 0.000 1.304 78 Y CA -2.791 55.261 58.100 -0.081 0.000 1.465 78 Y CB -0.176 38.242 38.460 -0.071 0.000 1.350 78 Y HN -0.141 nan 8.280 nan 0.000 0.575 79 P HA 0.136 nan 4.420 nan 0.000 0.267 79 P C 0.503 177.898 177.300 0.159 0.000 1.205 79 P CA 1.253 64.448 63.100 0.158 0.000 0.765 79 P CB 0.494 32.258 31.700 0.106 0.000 0.828 80 G N 3.200 112.098 108.800 0.163 0.000 2.186 80 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 80 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 80 G C 1.241 176.234 174.900 0.156 0.000 0.982 80 G CA 0.374 45.554 45.100 0.132 0.000 0.670 80 G HN 0.772 nan 8.290 nan 0.000 0.533 81 G N -0.313 108.611 108.800 0.208 0.000 2.615 81 G HA2 0.162 4.122 3.960 0.000 0.000 0.213 81 G HA3 0.162 4.122 3.960 0.000 0.000 0.213 81 G C 0.826 175.836 174.900 0.183 0.000 1.135 81 G CA 0.719 45.902 45.100 0.138 0.000 0.772 81 G HN 1.098 nan 8.290 nan 0.000 0.542 82 L N -0.060 121.329 121.223 0.276 0.000 2.380 82 L HA 0.500 4.840 4.340 0.000 0.000 0.273 82 L C 0.095 177.039 176.870 0.123 0.000 1.138 82 L CA -0.568 54.413 54.840 0.236 0.000 0.832 82 L CB 0.890 43.056 42.059 0.179 0.000 1.124 82 L HN -0.086 nan 8.230 nan 0.000 0.454 83 K N 5.012 125.473 120.400 0.102 0.000 2.345 83 K HA 0.444 4.764 4.320 0.000 0.000 0.255 83 K C -1.282 175.359 176.600 0.069 0.000 0.934 83 K CA -0.736 55.591 56.287 0.068 0.000 0.801 83 K CB 1.242 33.773 32.500 0.051 0.000 1.137 83 K HN 0.568 nan 8.250 nan 0.000 0.424 84 K N 4.512 124.945 120.400 0.055 0.000 2.206 84 K HA 0.488 4.808 4.320 0.000 0.000 0.264 84 K C -0.648 175.988 176.600 0.059 0.000 0.967 84 K CA -0.587 55.732 56.287 0.053 0.000 0.844 84 K CB 1.498 34.018 32.500 0.034 0.000 1.099 84 K HN 0.462 nan 8.250 nan 0.000 0.441 85 I N 4.865 125.487 120.570 0.087 0.000 2.500 85 I HA 0.261 4.431 4.170 0.000 0.000 0.286 85 I C -2.257 173.950 176.117 0.150 0.000 1.063 85 I CA -2.290 59.068 61.300 0.096 0.000 1.062 85 I CB 2.229 40.281 38.000 0.087 0.000 1.223 85 I HN 0.427 nan 8.210 nan 0.000 0.435 86 P HA 0.194 nan 4.420 nan 0.000 0.277 86 P C 0.743 178.134 177.300 0.153 0.000 1.271 86 P CA -0.429 62.740 63.100 0.114 0.000 0.795 86 P CB 1.780 33.513 31.700 0.055 0.000 1.101 87 L N -0.020 121.295 121.223 0.152 0.000 1.988 87 L HA -0.175 4.165 4.340 0.000 0.000 0.207 87 L C 2.695 179.599 176.870 0.057 0.000 1.071 87 L CA 1.750 56.672 54.840 0.137 0.000 0.744 87 L CB -0.750 41.389 42.059 0.132 0.000 0.893 87 L HN 0.448 nan 8.230 nan 0.000 0.433 88 E N -0.166 120.059 120.200 0.041 0.000 2.172 88 E HA -0.325 4.025 4.350 0.000 0.000 0.213 88 E C 2.137 178.738 176.600 0.002 0.000 1.051 88 E CA 1.626 58.036 56.400 0.018 0.000 0.860 88 E CB -0.102 29.607 29.700 0.014 0.000 0.755 88 E HN 0.328 nan 8.360 nan 0.000 0.462 89 K N -0.055 120.346 120.400 0.002 0.000 2.057 89 K HA -0.051 4.269 4.320 0.000 0.000 0.206 89 K C 2.133 178.706 176.600 -0.046 0.000 1.050 89 K CA 0.748 57.022 56.287 -0.022 0.000 0.935 89 K CB -0.284 32.211 32.500 -0.009 0.000 0.715 89 K HN 0.167 nan 8.250 nan 0.000 0.439 90 M N 0.830 120.407 119.600 -0.038 0.000 2.065 90 M HA -0.149 4.331 4.480 0.000 0.000 0.259 90 M C 2.384 178.650 176.300 -0.056 0.000 1.071 90 M CA 1.482 56.734 55.300 -0.080 0.000 1.109 90 M CB -0.948 31.546 32.600 -0.176 0.000 1.313 90 M HN 0.081 nan 8.290 nan 0.000 0.408 91 L N -0.330 120.877 121.223 -0.027 0.000 2.013 91 L HA -0.233 4.107 4.340 0.000 0.000 0.212 91 L C 2.672 179.526 176.870 -0.028 0.000 1.073 91 L CA 1.479 56.312 54.840 -0.012 0.000 0.753 91 L CB -1.061 41.002 42.059 0.006 0.000 0.890 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 A N -1.556 121.241 122.820 -0.038 0.000 1.948 92 A HA -0.177 4.143 4.320 0.000 0.000 0.220 92 A C 1.422 178.947 177.584 -0.099 0.000 1.177 92 A CA 2.131 54.136 52.037 -0.053 0.000 0.636 92 A CB -0.389 18.581 19.000 -0.049 0.000 0.815 92 A HN 0.417 nan 8.150 nan 0.000 0.449 93 T N -1.839 112.621 114.554 -0.158 0.000 3.109 93 T HA 0.488 4.838 4.350 0.000 0.000 0.311 93 T C -0.894 173.596 174.700 -0.350 0.000 1.011 93 T CA -0.318 61.578 62.100 -0.340 0.000 1.026 93 T CB 0.196 68.752 68.868 -0.520 0.000 1.047 93 T HN 0.517 nan 8.240 nan 0.000 0.448 94 H N 2.741 121.800 119.070 -0.018 0.000 2.944 94 H HA -0.070 4.486 4.556 0.000 0.000 0.313 94 H C -2.309 173.000 175.328 -0.033 0.000 1.293 94 H CA 0.742 56.776 56.048 -0.024 0.000 1.173 94 H CB -1.705 28.038 29.762 -0.031 0.000 1.420 94 H HN 0.591 nan 8.280 nan 0.000 0.432 95 P HA -0.097 nan 4.420 nan 0.000 0.244 95 P C 1.097 178.420 177.300 0.038 0.000 1.211 95 P CA 1.027 64.145 63.100 0.030 0.000 0.760 95 P CB 0.423 32.137 31.700 0.024 0.000 0.961 96 E N 0.405 120.632 120.200 0.046 0.000 2.251 96 E HA -0.018 4.332 4.350 0.000 0.000 0.194 96 E C 1.936 178.565 176.600 0.047 0.000 0.964 96 E CA 0.275 56.696 56.400 0.034 0.000 0.868 96 E CB -0.717 28.983 29.700 0.001 0.000 0.828 96 E HN 0.236 nan 8.360 nan 0.000 0.481 97 R N 1.229 121.760 120.500 0.053 0.000 2.105 97 R HA -0.047 4.293 4.340 0.000 0.000 0.239 97 R C 2.478 178.837 176.300 0.098 0.000 1.135 97 R CA 1.393 57.551 56.100 0.097 0.000 0.967 97 R CB -0.671 29.698 30.300 0.114 0.000 0.861 97 R HN 0.010 nan 8.270 nan 0.000 0.442 98 V N 1.546 121.458 119.914 -0.003 0.000 2.439 98 V HA -0.263 3.857 4.120 0.000 0.000 0.253 98 V C 2.152 178.311 176.094 0.107 0.000 1.074 98 V CA 1.635 63.933 62.300 -0.004 0.000 1.076 98 V CB -0.550 31.278 31.823 0.008 0.000 0.664 98 V HN 0.360 nan 8.190 nan 0.000 0.461 99 L N -0.292 120.991 121.223 0.100 0.000 2.262 99 L HA 0.073 4.413 4.340 0.000 0.000 0.197 99 L C 2.500 179.456 176.870 0.144 0.000 1.073 99 L CA 1.520 56.424 54.840 0.107 0.000 0.800 99 L CB -0.670 41.430 42.059 0.069 0.000 0.987 99 L HN 0.353 nan 8.230 nan 0.000 0.470 100 E N -0.435 119.855 120.200 0.151 0.000 2.065 100 E HA -0.302 4.048 4.350 0.000 0.000 0.201 100 E C 2.049 178.782 176.600 0.221 0.000 1.016 100 E CA 1.578 58.127 56.400 0.248 0.000 0.818 100 E CB -0.366 29.516 29.700 0.303 0.000 0.749 100 E HN 0.529 nan 8.360 nan 0.000 0.453 101 H N 0.063 119.203 119.070 0.117 0.000 2.357 101 H HA -0.128 4.428 4.556 0.000 0.000 0.296 101 H C 2.042 177.443 175.328 0.121 0.000 1.108 101 H CA 1.695 57.806 56.048 0.104 0.000 1.273 101 H CB -0.110 29.758 29.762 0.177 0.000 1.367 101 H HN 0.222 nan 8.280 nan 0.000 0.498 102 A N 0.013 122.999 122.820 0.277 0.000 2.168 102 A HA 0.037 4.357 4.320 0.000 0.000 0.215 102 A C 2.480 180.142 177.584 0.130 0.000 1.152 102 A CA 1.028 53.175 52.037 0.183 0.000 0.716 102 A CB 0.043 19.139 19.000 0.159 0.000 0.794 102 A HN 0.225 nan 8.150 nan 0.000 0.465 103 V N -0.857 119.146 119.914 0.148 0.000 2.911 103 V HA -0.008 4.112 4.120 0.000 0.000 0.237 103 V C 2.173 178.354 176.094 0.144 0.000 1.156 103 V CA 1.171 63.550 62.300 0.133 0.000 1.180 103 V CB -0.363 31.541 31.823 0.134 0.000 0.932 103 V HN 0.585 nan 8.190 nan 0.000 0.483 104 K N 1.205 121.709 120.400 0.174 0.000 2.218 104 K HA -0.188 4.132 4.320 0.000 0.000 0.205 104 K C 1.947 178.528 176.600 -0.031 0.000 1.046 104 K CA 1.858 58.136 56.287 -0.014 0.000 0.933 104 K CB -0.521 31.663 32.500 -0.527 0.000 0.728 104 K HN 0.488 nan 8.250 nan 0.000 0.454 105 G N 0.900 109.709 108.800 0.015 0.000 2.422 105 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 105 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 105 G C 1.230 176.142 174.900 0.021 0.000 1.146 105 G CA 0.689 45.803 45.100 0.023 0.000 0.769 105 G HN 0.299 nan 8.290 nan 0.000 0.547 106 M N 0.426 120.046 119.600 0.033 0.000 2.493 106 M HA 0.371 4.851 4.480 0.000 0.000 0.244 106 M C -0.381 175.931 176.300 0.020 0.000 1.182 106 M CA 0.094 55.407 55.300 0.021 0.000 0.981 106 M CB 0.370 32.980 32.600 0.018 0.000 1.551 106 M HN -0.042 nan 8.290 nan 0.000 0.476 107 L N 2.046 123.286 121.223 0.028 0.000 2.307 107 L HA 0.480 4.820 4.340 0.000 0.000 0.284 107 L C -1.785 175.100 176.870 0.025 0.000 1.023 107 L CA -2.108 52.753 54.840 0.036 0.000 0.810 107 L CB 0.958 43.055 42.059 0.063 0.000 1.231 107 L HN -0.037 nan 8.230 nan 0.000 0.423 108 P HA -0.034 nan 4.420 nan 0.000 0.270 108 P C -0.410 176.901 177.300 0.017 0.000 1.216 108 P CA -0.026 63.092 63.100 0.030 0.000 0.788 108 P CB 0.876 32.608 31.700 0.052 0.000 0.883 109 K N 0.362 120.768 120.400 0.010 0.000 2.211 109 K HA 0.127 4.447 4.320 0.000 0.000 0.201 109 K C 1.597 178.196 176.600 -0.001 0.000 1.052 109 K CA 0.610 56.895 56.287 -0.003 0.000 0.973 109 K CB -0.763 31.733 32.500 -0.007 0.000 0.766 109 K HN 0.596 nan 8.250 nan 0.000 0.466 110 G N 2.198 111.003 108.800 0.008 0.000 2.855 110 G HA2 -0.078 3.882 3.960 0.000 0.000 0.248 110 G HA3 -0.078 3.882 3.960 0.000 0.000 0.248 110 G C -1.698 173.205 174.900 0.005 0.000 1.243 110 G CA -0.780 44.325 45.100 0.007 0.000 0.881 110 G HN -0.026 nan 8.290 nan 0.000 0.598 111 P HA -0.118 nan 4.420 nan 0.000 0.218 111 P C 2.043 179.347 177.300 0.007 0.000 1.146 111 P CA 0.376 63.478 63.100 0.003 0.000 0.813 111 P CB 0.096 31.797 31.700 0.001 0.000 0.778 112 L N 0.134 121.362 121.223 0.010 0.000 1.932 112 L HA -0.080 4.260 4.340 0.000 0.000 0.217 112 L C 2.261 179.145 176.870 0.024 0.000 1.077 112 L CA 2.559 57.408 54.840 0.014 0.000 0.765 112 L CB -1.750 40.321 42.059 0.020 0.000 0.888 112 L HN -0.019 nan 8.230 nan 0.000 0.433 113 G N -1.597 107.224 108.800 0.035 0.000 2.653 113 G HA2 -0.221 3.739 3.960 0.000 0.000 0.212 113 G HA3 -0.221 3.739 3.960 0.000 0.000 0.212 113 G C 1.694 176.621 174.900 0.045 0.000 1.138 113 G CA 0.670 45.797 45.100 0.045 0.000 0.782 113 G HN 0.429 nan 8.290 nan 0.000 0.535 114 R N -0.417 120.101 120.500 0.030 0.000 2.087 114 R HA 0.206 4.546 4.340 0.000 0.000 0.216 114 R C 2.461 178.802 176.300 0.067 0.000 1.114 114 R CA 0.180 56.298 56.100 0.031 0.000 1.002 114 R CB -0.164 30.137 30.300 0.002 0.000 0.903 114 R HN 0.246 nan 8.270 nan 0.000 0.445 115 R N 0.521 121.039 120.500 0.031 0.000 2.096 115 R HA -0.026 4.314 4.340 0.000 0.000 0.235 115 R C 2.043 178.329 176.300 -0.023 0.000 1.127 115 R CA 1.144 57.248 56.100 0.007 0.000 0.968 115 R CB -0.223 30.073 30.300 -0.008 0.000 0.861 115 R HN 0.245 nan 8.270 nan 0.000 0.440 116 L N 0.144 121.360 121.223 -0.011 0.000 2.450 116 L HA -0.158 4.182 4.340 0.000 0.000 0.224 116 L C 1.779 178.624 176.870 -0.043 0.000 1.149 116 L CA 0.611 55.420 54.840 -0.051 0.000 0.816 116 L CB -0.220 41.840 42.059 0.002 0.000 0.932 116 L HN 0.249 nan 8.230 nan 0.000 0.449 117 F N 0.297 120.180 119.950 -0.113 0.000 2.569 117 F HA -0.044 4.483 4.527 0.000 0.000 0.295 117 F C 2.168 177.891 175.800 -0.128 0.000 1.115 117 F CA 0.773 58.708 58.000 -0.109 0.000 1.450 117 F CB 0.048 38.997 39.000 -0.085 0.000 1.107 117 F HN -0.134 nan 8.300 nan 0.000 0.563 118 K N -0.068 120.256 120.400 -0.126 0.000 2.097 118 K HA -0.114 4.206 4.320 0.000 0.000 0.205 118 K C 2.138 178.545 176.600 -0.322 0.000 1.050 118 K CA 0.891 57.068 56.287 -0.182 0.000 0.938 118 K CB -0.145 32.305 32.500 -0.083 0.000 0.718 118 K HN 0.074 nan 8.250 nan 0.000 0.442 119 R N 1.174 121.408 120.500 -0.443 0.000 2.097 119 R HA -0.092 4.248 4.340 0.000 0.000 0.236 119 R C 1.263 177.278 176.300 -0.474 0.000 1.135 119 R CA 0.595 56.271 56.100 -0.708 0.000 0.934 119 R CB -1.275 28.536 30.300 -0.815 0.000 0.846 119 R HN 0.214 nan 8.270 nan 0.000 0.431 120 L N 2.713 123.678 121.223 -0.430 0.000 2.601 120 L HA -0.025 4.315 4.340 0.000 0.000 0.277 120 L C -0.322 176.348 176.870 -0.333 0.000 1.219 120 L CA 0.729 55.355 54.840 -0.357 0.000 0.915 120 L CB -0.004 41.794 42.059 -0.435 0.000 1.160 120 L HN -0.022 nan 8.230 nan 0.000 0.494 121 K N 3.988 124.301 120.400 -0.145 0.000 2.535 121 K HA 0.549 4.869 4.320 0.000 0.000 0.253 121 K C -1.395 175.178 176.600 -0.045 0.000 0.953 121 K CA -0.398 55.833 56.287 -0.093 0.000 0.863 121 K CB 1.508 34.101 32.500 0.155 0.000 1.111 121 K HN 0.411 nan 8.250 nan 0.000 0.431 122 V N 5.345 125.093 119.914 -0.277 0.000 2.604 122 V HA 0.602 4.722 4.120 0.000 0.000 0.305 122 V C -1.230 174.636 176.094 -0.381 0.000 1.043 122 V CA -0.721 61.485 62.300 -0.157 0.000 0.888 122 V CB 1.361 33.132 31.823 -0.086 0.000 0.995 122 V HN 0.632 nan 8.190 nan 0.000 0.429 123 Y N 1.199 121.525 120.300 0.044 0.000 2.581 123 Y HA 0.698 5.248 4.550 0.000 0.000 0.345 123 Y C 0.340 176.271 175.900 0.052 0.000 1.036 123 Y CA -1.206 56.925 58.100 0.052 0.000 1.042 123 Y CB 2.033 40.538 38.460 0.074 0.000 1.289 123 Y HN 0.568 nan 8.280 nan 0.000 0.471 124 A N 1.188 124.133 122.820 0.208 0.000 3.258 124 A HA 0.529 4.849 4.320 0.000 0.000 0.275 124 A C 1.003 178.660 177.584 0.122 0.000 1.452 124 A CA 0.263 52.379 52.037 0.132 0.000 1.120 124 A CB -1.297 17.758 19.000 0.091 0.000 1.107 124 A HN 0.967 nan 8.150 nan 0.000 0.651 125 G N 1.523 110.407 108.800 0.140 0.000 2.751 125 G HA2 0.234 4.194 3.960 0.000 0.000 0.142 125 G HA3 0.234 4.194 3.960 0.000 0.000 0.142 125 G C -1.369 173.572 174.900 0.068 0.000 1.783 125 G CA -0.135 45.023 45.100 0.097 0.000 1.018 125 G HN 0.460 nan 8.290 nan 0.000 0.474 126 P HA 0.104 nan 4.420 nan 0.000 0.276 126 P C -0.991 176.344 177.300 0.059 0.000 1.264 126 P CA 0.648 63.788 63.100 0.066 0.000 0.815 126 P CB 0.028 31.760 31.700 0.054 0.000 1.121 127 D N -2.575 117.872 120.400 0.080 0.000 4.030 127 D HA -0.092 4.548 4.640 0.000 0.000 0.222 127 D C -0.285 175.991 176.300 -0.040 0.000 1.288 127 D CA 0.377 54.389 54.000 0.020 0.000 0.865 127 D CB -1.851 38.936 40.800 -0.022 0.000 0.486 127 D HN 0.577 nan 8.370 nan 0.000 0.213 128 H N 0.586 119.543 119.070 -0.188 0.000 2.638 128 H HA 0.377 4.933 4.556 0.000 0.000 0.242 128 H C -2.580 172.594 175.328 -0.257 0.000 1.610 128 H CA -2.367 53.441 56.048 -0.399 0.000 1.275 128 H CB -0.133 29.509 29.762 -0.202 0.000 1.583 128 H HN 0.089 nan 8.280 nan 0.000 0.556 129 P HA -0.102 nan 4.420 nan 0.000 0.235 129 P C -0.160 177.155 177.300 0.024 0.000 1.080 129 P CA 1.138 64.136 63.100 -0.171 0.000 1.096 129 P CB -0.744 30.896 31.700 -0.100 0.000 1.085 130 H N 1.236 120.164 119.070 -0.237 0.000 6.148 130 H HA 0.086 4.642 4.556 0.000 0.000 0.875 130 H C -2.093 173.120 175.328 -0.193 0.000 1.984 130 H CA -0.565 55.396 56.048 -0.145 0.000 1.423 130 H CB -1.077 28.677 29.762 -0.013 0.000 4.589 130 H HN 0.251 nan 8.280 nan 0.000 0.669 131 Q N 3.759 123.373 119.800 -0.310 0.000 2.400 131 Q HA 0.785 5.125 4.340 0.000 0.000 0.255 131 Q C -0.431 175.357 176.000 -0.353 0.000 1.008 131 Q CA 0.326 55.922 55.803 -0.345 0.000 0.841 131 Q CB 0.903 29.491 28.738 -0.249 0.000 1.220 131 Q HN 0.696 nan 8.270 nan 0.000 0.474 132 A N 3.721 126.238 122.820 -0.505 0.000 2.600 132 A HA 0.439 4.759 4.320 0.000 0.000 0.252 132 A C 0.017 177.302 177.584 -0.498 0.000 1.200 132 A CA 0.538 52.253 52.037 -0.537 0.000 0.981 132 A CB 0.332 18.849 19.000 -0.806 0.000 1.207 132 A HN 0.730 nan 8.150 nan 0.000 0.577 133 Q N -0.961 118.606 119.800 -0.388 0.000 2.953 133 Q HA 0.083 4.423 4.340 0.000 0.000 0.293 133 Q C -1.863 174.071 176.000 -0.110 0.000 0.884 133 Q CA 0.007 55.682 55.803 -0.213 0.000 0.891 133 Q CB -0.052 28.570 28.738 -0.194 0.000 1.683 133 Q HN 0.867 nan 8.270 nan 0.000 0.578 134 R N -0.555 119.944 120.500 -0.002 0.000 2.403 134 R HA 0.240 4.580 4.340 0.000 0.000 0.169 134 R C -2.958 173.367 176.300 0.042 0.000 1.245 134 R CA -0.932 55.196 56.100 0.047 0.000 0.756 134 R CB -0.201 30.112 30.300 0.021 0.000 1.387 134 R HN 0.266 nan 8.270 nan 0.000 0.413 135 P HA -0.076 nan 4.420 nan 0.000 0.235 135 P C -0.311 177.013 177.300 0.040 0.000 1.670 135 P CA 0.253 63.384 63.100 0.051 0.000 1.017 135 P CB 0.063 31.804 31.700 0.068 0.000 1.945 136 E N 1.907 122.120 120.200 0.021 0.000 3.142 136 E HA -0.183 4.167 4.350 0.000 0.000 0.276 136 E C -0.031 176.577 176.600 0.014 0.000 0.887 136 E CA 0.966 57.370 56.400 0.006 0.000 0.975 136 E CB 0.410 30.109 29.700 -0.002 0.000 0.937 136 E HN 0.272 nan 8.360 nan 0.000 0.516 137 K N 3.218 123.624 120.400 0.010 0.000 2.296 137 K HA 0.569 4.889 4.320 0.000 0.000 0.243 137 K C -0.363 176.239 176.600 0.004 0.000 1.082 137 K CA -0.907 55.386 56.287 0.010 0.000 0.929 137 K CB 0.846 33.351 32.500 0.008 0.000 1.353 137 K HN 0.410 nan 8.250 nan 0.000 0.536 138 L N 1.209 122.433 121.223 0.002 0.000 2.472 138 L HA 0.363 4.703 4.340 0.000 0.000 0.256 138 L C -0.550 176.318 176.870 -0.004 0.000 1.560 138 L CA -0.262 54.578 54.840 0.001 0.000 0.805 138 L CB 1.286 43.348 42.059 0.004 0.000 1.017 138 L HN 0.902 nan 8.230 nan 0.000 0.519 139 E N 0.000 120.194 120.200 -0.009 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440