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 1oe0_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADLN 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.705 174.700 0.008 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 K N 1.010 121.417 120.400 0.012 0.000 2.259 13 K HA 0.569 4.890 4.320 0.001 0.000 0.249 13 K C -0.889 175.766 176.600 0.092 0.000 0.942 13 K CA -1.064 55.253 56.287 0.050 0.000 0.816 13 K CB 1.790 34.329 32.500 0.065 0.000 1.155 13 K HN 0.638 nan 8.250 nan 0.000 0.428 14 Y N 1.603 121.910 120.300 0.011 0.000 2.702 14 Y HA 0.031 4.581 4.550 0.001 0.000 0.336 14 Y C 0.930 176.866 175.900 0.060 0.000 1.235 14 Y CA 1.324 59.441 58.100 0.027 0.000 1.492 14 Y CB 0.291 38.767 38.460 0.027 0.000 1.308 14 Y HN 0.912 nan 8.280 nan 0.000 0.589 15 A N 3.352 125.792 122.820 -0.633 0.000 2.979 15 A HA -0.316 4.005 4.320 0.001 0.000 0.260 15 A C 0.490 177.993 177.584 -0.135 0.000 1.282 15 A CA 0.995 52.771 52.037 -0.435 0.000 0.971 15 A CB -2.612 16.169 19.000 -0.364 0.000 1.124 15 A HN 0.822 nan 8.150 nan 0.000 0.826 16 E N 0.177 120.289 120.200 -0.147 0.000 2.415 16 E HA 0.406 4.757 4.350 0.001 0.000 0.263 16 E C 1.250 177.702 176.600 -0.247 0.000 0.995 16 E CA 1.434 57.668 56.400 -0.276 0.000 0.915 16 E CB -0.036 29.551 29.700 -0.190 0.000 0.951 16 E HN 1.928 nan 8.360 nan 0.000 0.449 17 G N 3.949 112.550 108.800 -0.332 0.000 2.366 17 G HA2 -0.275 3.686 3.960 0.001 0.000 0.299 17 G HA3 -0.275 3.686 3.960 0.001 0.000 0.299 17 G C 0.487 175.337 174.900 -0.083 0.000 1.020 17 G CA 0.817 45.819 45.100 -0.163 0.000 1.026 17 G HN 0.694 nan 8.290 nan 0.000 0.512 18 T N -3.161 111.363 114.554 -0.050 0.000 3.080 18 T HA 0.311 4.661 4.350 0.001 0.000 0.280 18 T C 0.382 175.090 174.700 0.012 0.000 0.926 18 T CA -0.133 61.948 62.100 -0.031 0.000 0.883 18 T CB 0.822 69.647 68.868 -0.072 0.000 1.194 18 T HN 0.325 nan 8.240 nan 0.000 0.541 19 Q N 2.601 122.434 119.800 0.055 0.000 2.282 19 Q HA 0.473 4.813 4.340 0.001 0.000 0.260 19 Q C -2.420 173.631 176.000 0.084 0.000 0.964 19 Q CA -2.149 53.701 55.803 0.078 0.000 0.880 19 Q CB 2.086 30.892 28.738 0.115 0.000 1.286 19 Q HN 0.214 nan 8.270 nan 0.000 0.445 20 P HA 0.089 nan 4.420 nan 0.000 0.296 20 P C -0.280 177.110 177.300 0.150 0.000 1.295 20 P CA -0.497 62.673 63.100 0.117 0.000 0.754 20 P CB 0.397 32.162 31.700 0.110 0.000 1.311 21 F N 0.210 120.187 119.950 0.045 0.000 2.578 21 F HA 0.145 4.673 4.527 0.001 0.000 0.381 21 F C 0.064 175.894 175.800 0.050 0.000 1.069 21 F CA 0.910 58.938 58.000 0.048 0.000 1.231 21 F CB 0.004 39.027 39.000 0.039 0.000 1.086 21 F HN 0.040 nan 8.300 nan 0.000 0.564 22 T N 6.167 120.519 114.554 -0.337 0.000 2.807 22 T HA 0.550 4.901 4.350 0.001 0.000 0.279 22 T C -0.854 173.713 174.700 -0.222 0.000 0.993 22 T CA -0.609 61.396 62.100 -0.158 0.000 0.970 22 T CB 1.450 70.284 68.868 -0.057 0.000 0.950 22 T HN 0.323 nan 8.240 nan 0.000 0.441 23 V N 4.704 124.591 119.914 -0.045 0.000 2.459 23 V HA 0.525 4.645 4.120 0.001 0.000 0.295 23 V C -0.362 175.751 176.094 0.032 0.000 1.029 23 V CA -0.893 61.408 62.300 0.001 0.000 0.874 23 V CB 1.546 33.416 31.823 0.077 0.000 0.985 23 V HN 0.713 nan 8.190 nan 0.000 0.438 24 L N 5.252 126.512 121.223 0.062 0.000 2.322 24 L HA 0.571 4.912 4.340 0.001 0.000 0.281 24 L C -0.794 176.135 176.870 0.099 0.000 1.014 24 L CA -0.663 54.244 54.840 0.112 0.000 0.815 24 L CB 1.765 43.946 42.059 0.204 0.000 1.247 24 L HN 0.390 nan 8.230 nan 0.000 0.421 25 I N 3.222 123.853 120.570 0.101 0.000 2.297 25 I HA 0.354 4.524 4.170 0.001 0.000 0.291 25 I C 0.199 176.405 176.117 0.148 0.000 1.033 25 I CA -0.242 61.112 61.300 0.091 0.000 1.253 25 I CB 0.976 39.032 38.000 0.094 0.000 1.396 25 I HN 0.585 nan 8.210 nan 0.000 0.476 26 E N 3.871 124.170 120.200 0.165 0.000 2.263 26 E HA 0.872 5.222 4.350 0.001 0.000 0.264 26 E C -0.064 176.720 176.600 0.308 0.000 0.923 26 E CA -0.713 55.851 56.400 0.273 0.000 0.802 26 E CB 3.076 32.929 29.700 0.255 0.000 1.228 26 E HN 0.787 nan 8.360 nan 0.000 0.417 27 G N 1.232 110.237 108.800 0.341 0.000 2.340 27 G HA2 0.011 3.972 3.960 0.001 0.000 0.300 27 G HA3 0.011 3.972 3.960 0.001 0.000 0.300 27 G C -0.788 174.084 174.900 -0.046 0.000 1.488 27 G CA -0.946 44.280 45.100 0.209 0.000 0.878 27 G HN 0.318 nan 8.290 nan 0.000 0.618 28 N N -0.641 117.933 118.700 -0.211 0.000 2.297 28 N HA 0.166 4.906 4.740 0.001 0.000 0.232 28 N C 1.004 176.572 175.510 0.097 0.000 1.311 28 N CA -0.260 52.687 53.050 -0.172 0.000 0.897 28 N CB 0.232 38.693 38.487 -0.043 0.000 1.137 28 N HN 0.470 nan 8.380 nan 0.000 0.449 29 I N 0.624 121.317 120.570 0.205 0.000 2.752 29 I HA -0.027 4.144 4.170 0.001 0.000 0.289 29 I C 1.603 177.811 176.117 0.151 0.000 1.197 29 I CA 0.718 62.166 61.300 0.246 0.000 1.432 29 I CB -0.100 38.088 38.000 0.314 0.000 1.359 29 I HN 0.780 nan 8.210 nan 0.000 0.571 30 G N 4.017 112.892 108.800 0.126 0.000 2.155 30 G HA2 -0.330 3.630 3.960 0.001 0.000 0.257 30 G HA3 -0.330 3.630 3.960 0.001 0.000 0.257 30 G C 0.925 175.864 174.900 0.064 0.000 0.983 30 G CA 0.650 45.797 45.100 0.079 0.000 0.676 30 G HN 0.799 nan 8.290 nan 0.000 0.528 31 S N -0.786 114.955 115.700 0.069 0.000 2.522 31 S HA 0.393 4.863 4.470 0.001 0.000 0.227 31 S C 2.010 176.633 174.600 0.039 0.000 0.986 31 S CA 1.203 59.428 58.200 0.042 0.000 0.929 31 S CB 0.193 63.415 63.200 0.036 0.000 0.769 31 S HN 2.348 nan 8.310 nan 0.000 0.529 32 G N 1.317 110.151 108.800 0.056 0.000 2.167 32 G HA2 -0.206 3.755 3.960 0.001 0.000 0.194 32 G HA3 -0.206 3.755 3.960 0.001 0.000 0.194 32 G C 0.525 175.477 174.900 0.086 0.000 1.027 32 G CA 0.178 45.315 45.100 0.061 0.000 0.717 32 G HN 0.477 nan 8.290 nan 0.000 0.501 33 K N -0.550 119.904 120.400 0.089 0.000 2.057 33 K HA -0.051 4.269 4.320 0.001 0.000 0.207 33 K C 2.573 179.249 176.600 0.127 0.000 1.049 33 K CA 1.828 58.182 56.287 0.112 0.000 0.931 33 K CB -0.192 32.376 32.500 0.114 0.000 0.714 33 K HN 0.355 nan 8.250 nan 0.000 0.440 34 T N 0.630 115.231 114.554 0.078 0.000 2.777 34 T HA -0.101 4.250 4.350 0.001 0.000 0.266 34 T C 1.945 176.662 174.700 0.028 0.000 1.040 34 T CA 1.610 63.739 62.100 0.047 0.000 1.141 34 T CB -0.336 68.543 68.868 0.019 0.000 0.868 34 T HN 0.238 nan 8.240 nan 0.000 0.444 35 T N 1.094 115.658 114.554 0.017 0.000 2.720 35 T HA -0.152 4.199 4.350 0.001 0.000 0.268 35 T C 1.620 176.204 174.700 -0.193 0.000 1.037 35 T CA 1.403 63.470 62.100 -0.055 0.000 1.144 35 T CB -0.530 68.328 68.868 -0.016 0.000 0.864 35 T HN 0.477 nan 8.240 nan 0.000 0.444 36 Y N 1.188 121.385 120.300 -0.172 0.000 2.224 36 Y HA -0.006 4.545 4.550 0.001 0.000 0.289 36 Y C 1.997 177.901 175.900 0.006 0.000 1.146 36 Y CA 1.024 59.034 58.100 -0.150 0.000 1.182 36 Y CB -0.361 38.120 38.460 0.034 0.000 0.983 36 Y HN 0.132 nan 8.280 nan 0.000 0.524 37 L N 0.159 121.458 121.223 0.127 0.000 2.217 37 L HA -0.195 4.146 4.340 0.001 0.000 0.211 37 L C 1.667 178.625 176.870 0.145 0.000 1.107 37 L CA 0.770 55.699 54.840 0.149 0.000 0.783 37 L CB -0.453 41.658 42.059 0.087 0.000 0.919 37 L HN 0.233 nan 8.230 nan 0.000 0.442 38 N N -0.624 118.076 118.700 0.001 0.000 2.585 38 N HA -0.161 4.580 4.740 0.001 0.000 0.188 38 N C 1.412 176.966 175.510 0.074 0.000 1.102 38 N CA 0.937 53.996 53.050 0.015 0.000 0.920 38 N CB -0.269 38.205 38.487 -0.021 0.000 0.963 38 N HN 0.565 nan 8.380 nan 0.000 0.447 39 H N -1.722 117.339 119.070 -0.016 0.000 2.512 39 H HA 0.067 4.624 4.556 0.001 0.000 0.279 39 H C 0.579 175.720 175.328 -0.313 0.000 0.999 39 H CA 0.386 56.305 56.048 -0.215 0.000 1.283 39 H CB 0.152 29.681 29.762 -0.388 0.000 1.421 39 H HN 0.162 nan 8.280 nan 0.000 0.554 40 F N 0.388 120.332 119.950 -0.010 0.000 2.727 40 F HA 0.089 4.617 4.527 0.001 0.000 0.302 40 F C 1.971 177.721 175.800 -0.083 0.000 1.097 40 F CA 0.001 58.020 58.000 0.031 0.000 1.330 40 F CB 0.082 39.158 39.000 0.126 0.000 1.084 40 F HN 0.124 nan 8.300 nan 0.000 0.578 41 E N 1.821 122.048 120.200 0.045 0.000 2.114 41 E HA -0.277 4.074 4.350 0.001 0.000 0.199 41 E C 2.072 178.611 176.600 -0.102 0.000 1.008 41 E CA 1.934 58.326 56.400 -0.014 0.000 0.810 41 E CB 0.022 29.708 29.700 -0.023 0.000 0.739 41 E HN 0.495 nan 8.360 nan 0.000 0.456 42 K N -0.638 119.582 120.400 -0.301 0.000 2.365 42 K HA -0.136 4.184 4.320 0.001 0.000 0.199 42 K C 0.831 177.286 176.600 -0.240 0.000 1.045 42 K CA 1.100 57.188 56.287 -0.332 0.000 0.962 42 K CB -0.141 32.082 32.500 -0.461 0.000 0.759 42 K HN 0.330 nan 8.250 nan 0.000 0.469 43 Y N 1.025 121.359 120.300 0.057 0.000 2.532 43 Y HA 0.208 4.758 4.550 0.001 0.000 0.283 43 Y C 1.833 177.776 175.900 0.072 0.000 1.181 43 Y CA -0.847 57.292 58.100 0.065 0.000 1.256 43 Y CB 0.332 38.849 38.460 0.095 0.000 1.112 43 Y HN -0.102 nan 8.280 nan 0.000 0.521 44 K N 1.582 122.064 120.400 0.136 0.000 2.144 44 K HA -0.241 4.080 4.320 0.001 0.000 0.209 44 K C 0.353 177.008 176.600 0.093 0.000 1.047 44 K CA 1.555 57.900 56.287 0.097 0.000 0.927 44 K CB -0.373 32.155 32.500 0.047 0.000 0.716 44 K HN 0.573 nan 8.250 nan 0.000 0.454 45 N N 0.301 119.056 118.700 0.093 0.000 2.362 45 N HA -0.014 4.727 4.740 0.001 0.000 0.204 45 N C 0.004 175.562 175.510 0.081 0.000 1.166 45 N CA -0.071 53.023 53.050 0.074 0.000 0.831 45 N CB 0.405 38.927 38.487 0.059 0.000 1.008 45 N HN 0.174 nan 8.380 nan 0.000 0.472 46 D N -0.127 120.338 120.400 0.107 0.000 2.401 46 D HA 0.211 4.851 4.640 0.001 0.000 0.269 46 D C -0.011 176.347 176.300 0.097 0.000 1.117 46 D CA 0.285 54.339 54.000 0.091 0.000 0.829 46 D CB 1.784 42.637 40.800 0.089 0.000 1.350 46 D HN 0.108 nan 8.370 nan 0.000 0.529 47 I N 1.213 121.858 120.570 0.124 0.000 2.533 47 I HA 0.209 4.379 4.170 0.001 0.000 0.290 47 I C -0.331 175.839 176.117 0.087 0.000 1.056 47 I CA -0.799 60.572 61.300 0.117 0.000 1.057 47 I CB 2.986 41.089 38.000 0.171 0.000 1.240 47 I HN -0.096 nan 8.210 nan 0.000 0.423 48 C N 7.921 127.258 119.300 0.062 0.000 2.464 48 C HA 0.439 4.899 4.460 0.001 0.000 0.370 48 C C 0.111 175.115 174.990 0.023 0.000 1.267 48 C CA -0.321 58.721 59.018 0.040 0.000 1.781 48 C CB -1.186 26.573 27.740 0.033 0.000 2.431 48 C HN 0.570 nan 8.230 nan 0.000 0.556 49 L N 7.593 128.827 121.223 0.019 0.000 2.280 49 L HA 0.464 4.805 4.340 0.001 0.000 0.287 49 L C -0.340 176.520 176.870 -0.016 0.000 1.023 49 L CA -0.218 54.621 54.840 -0.001 0.000 0.819 49 L CB 0.964 43.035 42.059 0.020 0.000 1.212 49 L HN 0.527 nan 8.230 nan 0.000 0.420 50 L N 4.290 125.493 121.223 -0.034 0.000 2.313 50 L HA 0.451 4.792 4.340 0.001 0.000 0.273 50 L C 0.299 177.134 176.870 -0.058 0.000 1.028 50 L CA -0.250 54.560 54.840 -0.051 0.000 0.871 50 L CB 1.284 43.303 42.059 -0.068 0.000 1.242 50 L HN 0.630 nan 8.230 nan 0.000 0.434 51 T N -1.959 112.561 114.554 -0.057 0.000 2.927 51 T HA 0.444 4.795 4.350 0.001 0.000 0.286 51 T C 0.160 174.802 174.700 -0.097 0.000 1.040 51 T CA -0.696 61.369 62.100 -0.057 0.000 1.010 51 T CB 1.902 70.752 68.868 -0.029 0.000 1.177 51 T HN 0.409 nan 8.240 nan 0.000 0.546 52 E N 0.978 121.118 120.200 -0.100 0.000 2.197 52 E HA -0.122 4.229 4.350 0.001 0.000 0.184 52 E C -2.056 174.371 176.600 -0.287 0.000 1.439 52 E CA 0.352 56.660 56.400 -0.155 0.000 0.688 52 E CB -1.278 28.356 29.700 -0.110 0.000 1.090 52 E HN 0.583 nan 8.360 nan 0.000 0.341 53 P HA -0.131 nan 4.420 nan 0.000 0.222 53 P C 1.275 177.790 177.300 -1.309 0.000 1.147 53 P CA 1.038 63.726 63.100 -0.687 0.000 0.790 53 P CB 0.207 31.573 31.700 -0.557 0.000 0.780 54 V N 0.139 119.371 119.914 -1.136 0.000 2.453 54 V HA -0.251 3.869 4.120 0.001 0.000 0.252 54 V C 2.295 178.117 176.094 -0.453 0.000 1.068 54 V CA 1.719 63.492 62.300 -0.879 0.000 1.070 54 V CB -1.189 30.479 31.823 -0.260 0.000 0.664 54 V HN 0.137 nan 8.190 nan 0.000 0.461 55 E N 0.844 120.836 120.200 -0.346 0.000 2.118 55 E HA -0.209 4.142 4.350 0.001 0.000 0.195 55 E C 2.202 178.729 176.600 -0.121 0.000 0.992 55 E CA 1.320 57.619 56.400 -0.169 0.000 0.804 55 E CB -0.271 29.349 29.700 -0.133 0.000 0.741 55 E HN 0.680 nan 8.360 nan 0.000 0.458 56 K N -0.367 119.903 120.400 -0.217 0.000 2.097 56 K HA -0.106 4.215 4.320 0.001 0.000 0.205 56 K C 2.008 178.768 176.600 0.266 0.000 1.050 56 K CA 1.086 57.375 56.287 0.002 0.000 0.938 56 K CB -0.133 32.365 32.500 -0.004 0.000 0.718 56 K HN 0.174 nan 8.250 nan 0.000 0.442 57 W N 1.441 122.866 121.300 0.207 0.000 2.519 57 W HA 0.013 4.674 4.660 0.002 0.000 0.266 57 W C 1.494 178.116 176.519 0.172 0.000 1.253 57 W CA 0.369 57.879 57.345 0.276 0.000 1.274 57 W CB -0.570 29.102 29.460 0.353 0.000 1.114 57 W HN 0.065 nan 8.180 nan 0.000 0.596 58 R N 0.018 120.674 120.500 0.260 0.000 2.275 58 R HA -0.024 4.317 4.340 0.001 0.000 0.199 58 R C 0.223 176.563 176.300 0.067 0.000 0.989 58 R CA 0.469 56.652 56.100 0.137 0.000 1.016 58 R CB -0.232 30.117 30.300 0.082 0.000 0.918 58 R HN -0.109 nan 8.270 nan 0.000 0.473 59 N N 0.063 118.806 118.700 0.071 0.000 2.701 59 N HA 0.059 4.800 4.740 0.001 0.000 0.258 59 N C -1.831 173.694 175.510 0.024 0.000 1.262 59 N CA -0.259 52.806 53.050 0.026 0.000 0.780 59 N CB 1.475 39.970 38.487 0.014 0.000 1.380 59 N HN -0.238 nan 8.380 nan 0.000 0.548 60 V N 3.764 123.660 119.914 -0.030 0.000 2.259 60 V HA 0.384 4.505 4.120 0.001 0.000 0.267 60 V C 0.166 176.222 176.094 -0.062 0.000 1.051 60 V CA -0.802 61.446 62.300 -0.086 0.000 0.830 60 V CB 0.349 31.988 31.823 -0.308 0.000 1.080 60 V HN 0.735 nan 8.190 nan 0.000 0.467 61 N N 4.324 123.011 118.700 -0.021 0.000 2.725 61 N HA -0.233 4.507 4.740 0.001 0.000 0.251 61 N C 1.255 176.751 175.510 -0.023 0.000 1.031 61 N CA 1.356 54.396 53.050 -0.015 0.000 0.720 61 N CB -1.020 37.457 38.487 -0.017 0.000 0.930 61 N HN 1.325 nan 8.380 nan 0.000 0.543 62 G N -2.890 105.896 108.800 -0.023 0.000 2.268 62 G HA2 -0.336 3.624 3.960 0.001 0.000 0.240 62 G HA3 -0.336 3.624 3.960 0.001 0.000 0.240 62 G C 0.066 174.939 174.900 -0.045 0.000 1.010 62 G CA 0.253 45.337 45.100 -0.028 0.000 0.618 62 G HN 0.466 nan 8.290 nan 0.000 0.516 63 V N 1.839 121.716 119.914 -0.061 0.000 2.546 63 V HA 0.485 4.605 4.120 0.001 0.000 0.284 63 V C 0.407 176.444 176.094 -0.096 0.000 1.050 63 V CA -0.578 61.665 62.300 -0.096 0.000 0.981 63 V CB 1.701 33.457 31.823 -0.112 0.000 0.990 63 V HN 0.365 nan 8.190 nan 0.000 0.474 64 N N 4.433 123.061 118.700 -0.120 0.000 2.767 64 N HA 0.264 5.005 4.740 0.001 0.000 0.238 64 N C 0.835 176.266 175.510 -0.133 0.000 1.083 64 N CA -0.101 52.899 53.050 -0.083 0.000 0.964 64 N CB 0.738 39.180 38.487 -0.074 0.000 1.252 64 N HN 0.683 nan 8.380 nan 0.000 0.512 65 L N 1.698 122.890 121.223 -0.052 0.000 2.079 65 L HA -0.202 4.139 4.340 0.001 0.000 0.210 65 L C 2.034 178.851 176.870 -0.087 0.000 1.081 65 L CA 0.817 55.650 54.840 -0.010 0.000 0.752 65 L CB -0.228 41.977 42.059 0.242 0.000 0.896 65 L HN 0.419 nan 8.230 nan 0.000 0.433 66 L N 0.291 121.513 121.223 -0.001 0.000 2.012 66 L HA -0.255 4.085 4.340 0.001 0.000 0.210 66 L C 2.482 179.209 176.870 -0.239 0.000 1.073 66 L CA 1.979 56.666 54.840 -0.254 0.000 0.748 66 L CB -0.527 41.603 42.059 0.120 0.000 0.891 66 L HN 0.285 nan 8.230 nan 0.000 0.431 67 E N -0.670 119.469 120.200 -0.102 0.000 2.047 67 E HA -0.225 4.125 4.350 0.001 0.000 0.191 67 E C 2.277 178.776 176.600 -0.169 0.000 0.987 67 E CA 1.461 57.820 56.400 -0.069 0.000 0.799 67 E CB -0.275 29.380 29.700 -0.076 0.000 0.752 67 E HN 0.574 nan 8.360 nan 0.000 0.449 68 L N 0.748 121.771 121.223 -0.333 0.000 2.081 68 L HA -0.231 4.110 4.340 0.001 0.000 0.212 68 L C 2.867 179.556 176.870 -0.302 0.000 1.080 68 L CA 1.211 55.730 54.840 -0.535 0.000 0.754 68 L CB -0.493 40.852 42.059 -1.190 0.000 0.893 68 L HN 0.424 nan 8.230 nan 0.000 0.433 69 M N -0.836 118.589 119.600 -0.292 0.000 2.086 69 M HA -0.263 4.218 4.480 0.001 0.000 0.261 69 M C 2.306 178.464 176.300 -0.237 0.000 1.067 69 M CA 2.052 57.194 55.300 -0.263 0.000 1.116 69 M CB -0.572 31.587 32.600 -0.734 0.000 1.348 69 M HN 0.180 nan 8.290 nan 0.000 0.407 70 Y N 0.364 120.550 120.300 -0.190 0.000 2.293 70 Y HA -0.182 4.369 4.550 0.001 0.000 0.291 70 Y C 2.439 178.285 175.900 -0.090 0.000 1.137 70 Y CA 1.184 59.201 58.100 -0.139 0.000 1.202 70 Y CB -0.061 38.316 38.460 -0.140 0.000 0.990 70 Y HN 0.281 nan 8.280 nan 0.000 0.537 71 K N -0.839 119.599 120.400 0.062 0.000 2.167 71 K HA -0.105 4.215 4.320 0.001 0.000 0.203 71 K C 0.027 176.661 176.600 0.058 0.000 1.052 71 K CA 1.226 57.534 56.287 0.035 0.000 0.956 71 K CB 0.199 32.692 32.500 -0.011 0.000 0.735 71 K HN 0.008 nan 8.250 nan 0.000 0.451 72 D N -0.692 119.764 120.400 0.094 0.000 2.621 72 D HA 0.166 4.806 4.640 0.001 0.000 0.274 72 D C -2.347 174.065 176.300 0.186 0.000 1.215 72 D CA -2.080 52.017 54.000 0.161 0.000 0.810 72 D CB 1.105 42.060 40.800 0.258 0.000 1.248 72 D HN -0.220 nan 8.370 nan 0.000 0.517 73 P HA -0.180 nan 4.420 nan 0.000 0.215 73 P C 1.371 178.719 177.300 0.079 0.000 1.157 73 P CA 1.120 64.267 63.100 0.078 0.000 0.874 73 P CB 0.326 32.054 31.700 0.047 0.000 0.790 74 K N -0.278 120.159 120.400 0.061 0.000 2.218 74 K HA -0.192 4.128 4.320 0.001 0.000 0.205 74 K C 1.980 178.578 176.600 -0.004 0.000 1.046 74 K CA 1.318 57.625 56.287 0.033 0.000 0.933 74 K CB -0.240 32.276 32.500 0.026 0.000 0.728 74 K HN 0.269 nan 8.250 nan 0.000 0.454 75 K N -1.180 119.213 120.400 -0.012 0.000 2.350 75 K HA -0.013 4.307 4.320 0.001 0.000 0.196 75 K C 1.245 177.638 176.600 -0.345 0.000 1.084 75 K CA 0.113 56.292 56.287 -0.180 0.000 0.967 75 K CB 0.244 32.620 32.500 -0.206 0.000 0.950 75 K HN 0.039 nan 8.250 nan 0.000 0.512 76 W N 0.307 121.603 121.300 -0.005 0.000 3.107 76 W HA 0.333 4.994 4.660 0.002 0.000 0.293 76 W C 1.779 178.315 176.519 0.027 0.000 1.239 76 W CA 0.168 57.512 57.345 -0.002 0.000 1.653 76 W CB 0.497 29.938 29.460 -0.032 0.000 1.068 76 W HN 0.108 nan 8.180 nan 0.000 0.615 77 A N 0.482 123.412 122.820 0.184 0.000 1.940 77 A HA -0.233 4.087 4.320 0.001 0.000 0.219 77 A C 2.034 179.725 177.584 0.179 0.000 1.176 77 A CA 1.652 53.795 52.037 0.176 0.000 0.631 77 A CB -0.591 18.485 19.000 0.125 0.000 0.814 77 A HN 0.214 nan 8.150 nan 0.000 0.446 78 M N -0.028 119.627 119.600 0.092 0.000 2.077 78 M HA -0.056 4.425 4.480 0.001 0.000 0.261 78 M C -0.807 175.506 176.300 0.021 0.000 1.070 78 M CA 1.915 57.239 55.300 0.040 0.000 1.125 78 M CB -1.463 31.134 32.600 -0.005 0.000 1.339 78 M HN 0.221 nan 8.290 nan 0.000 0.409 79 P HA -0.188 nan 4.420 nan 0.000 0.217 79 P C 1.687 179.052 177.300 0.108 0.000 1.150 79 P CA 1.308 64.433 63.100 0.041 0.000 0.832 79 P CB -0.568 31.156 31.700 0.041 0.000 0.787 80 F N 1.694 121.674 119.950 0.050 0.000 2.075 80 F HA -0.173 4.354 4.527 0.000 0.000 0.297 80 F C 2.330 178.052 175.800 -0.131 0.000 1.113 80 F CA 1.732 59.723 58.000 -0.015 0.000 1.218 80 F CB -0.961 38.019 39.000 -0.033 0.000 0.984 80 F HN -0.211 nan 8.300 nan 0.000 0.472 81 Q N -0.168 119.501 119.800 -0.219 0.000 2.170 81 Q HA -0.174 4.167 4.340 0.001 0.000 0.203 81 Q C 2.558 178.342 176.000 -0.360 0.000 0.976 81 Q CA 1.484 57.075 55.803 -0.354 0.000 0.858 81 Q CB -0.974 27.724 28.738 -0.065 0.000 0.907 81 Q HN 0.483 nan 8.270 nan 0.000 0.433 82 S N -0.364 115.178 115.700 -0.265 0.000 2.383 82 S HA -0.159 4.311 4.470 0.001 0.000 0.227 82 S C 1.775 176.185 174.600 -0.317 0.000 1.026 82 S CA 0.731 58.739 58.200 -0.320 0.000 0.981 82 S CB -0.153 62.888 63.200 -0.264 0.000 0.818 82 S HN 0.453 nan 8.310 nan 0.000 0.472 83 Y N 1.523 121.580 120.300 -0.405 0.000 2.286 83 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 83 Y C 2.174 177.786 175.900 -0.480 0.000 1.124 83 Y CA 0.983 58.866 58.100 -0.363 0.000 1.178 83 Y CB -0.456 37.847 38.460 -0.262 0.000 1.010 83 Y HN 0.098 nan 8.280 nan 0.000 0.536 84 V N -0.523 118.894 119.914 -0.828 0.000 2.295 84 V HA -0.344 3.777 4.120 0.001 0.000 0.246 84 V C 2.262 178.050 176.094 -0.510 0.000 1.049 84 V CA 2.509 64.195 62.300 -1.023 0.000 1.024 84 V CB -1.083 29.929 31.823 -1.351 0.000 0.648 84 V HN 0.434 nan 8.190 nan 0.000 0.447 85 T N 0.444 114.748 114.554 -0.416 0.000 2.684 85 T HA -0.230 4.120 4.350 0.001 0.000 0.267 85 T C 1.872 176.411 174.700 -0.268 0.000 1.036 85 T CA 2.048 63.993 62.100 -0.258 0.000 1.148 85 T CB -0.385 68.297 68.868 -0.311 0.000 0.863 85 T HN 0.322 nan 8.240 nan 0.000 0.436 86 L N 1.638 122.640 121.223 -0.367 0.000 1.994 86 L HA -0.119 4.222 4.340 0.001 0.000 0.208 86 L C 2.760 179.456 176.870 -0.291 0.000 1.071 86 L CA 2.503 57.140 54.840 -0.338 0.000 0.745 86 L CB -1.355 40.473 42.059 -0.385 0.000 0.892 86 L HN 0.452 nan 8.230 nan 0.000 0.431 87 T N -3.709 110.618 114.554 -0.380 0.000 2.833 87 T HA -0.179 4.172 4.350 0.001 0.000 0.269 87 T C 1.879 176.510 174.700 -0.115 0.000 1.054 87 T CA 1.384 63.344 62.100 -0.233 0.000 1.135 87 T CB -0.382 68.398 68.868 -0.146 0.000 0.869 87 T HN 0.223 nan 8.240 nan 0.000 0.466 88 M N 0.506 120.047 119.600 -0.098 0.000 2.099 88 M HA 0.182 4.662 4.480 0.001 0.000 0.262 88 M C 2.304 178.565 176.300 -0.064 0.000 1.067 88 M CA 0.928 56.164 55.300 -0.106 0.000 1.124 88 M CB -1.426 31.139 32.600 -0.058 0.000 1.353 88 M HN 0.302 nan 8.290 nan 0.000 0.410 89 L N 0.808 122.030 121.223 -0.000 0.000 2.079 89 L HA -0.206 4.134 4.340 0.001 0.000 0.210 89 L C 2.373 179.274 176.870 0.053 0.000 1.081 89 L CA 1.887 56.765 54.840 0.063 0.000 0.752 89 L CB -0.732 41.321 42.059 -0.009 0.000 0.896 89 L HN 0.392 nan 8.230 nan 0.000 0.433 90 Q N -1.704 118.086 119.800 -0.017 0.000 2.119 90 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 90 Q C 2.225 178.225 176.000 0.000 0.000 0.972 90 Q CA 1.737 57.541 55.803 0.002 0.000 0.847 90 Q CB -0.135 28.578 28.738 -0.042 0.000 0.903 90 Q HN 0.484 nan 8.270 nan 0.000 0.433 91 S N -0.259 115.403 115.700 -0.064 0.000 2.371 91 S HA -0.110 4.361 4.470 0.001 0.000 0.224 91 S C 1.671 176.225 174.600 -0.078 0.000 1.029 91 S CA 0.639 58.778 58.200 -0.101 0.000 0.978 91 S CB -0.211 62.877 63.200 -0.186 0.000 0.833 91 S HN 0.421 nan 8.310 nan 0.000 0.466 92 H N 1.419 120.473 119.070 -0.026 0.000 2.352 92 H HA -0.059 4.498 4.556 0.001 0.000 0.299 92 H C 2.424 177.743 175.328 -0.015 0.000 1.097 92 H CA 1.878 57.905 56.048 -0.035 0.000 1.311 92 H CB -0.633 29.084 29.762 -0.074 0.000 1.377 92 H HN 0.553 nan 8.280 nan 0.000 0.504 93 T N -1.836 112.803 114.554 0.141 0.000 3.086 93 T HA 0.458 4.808 4.350 0.001 0.000 0.250 93 T C 0.888 175.623 174.700 0.059 0.000 1.074 93 T CA 0.129 62.286 62.100 0.095 0.000 0.988 93 T CB -0.130 68.861 68.868 0.205 0.000 0.988 93 T HN 0.337 nan 8.240 nan 0.000 0.530 94 A N 3.106 125.958 122.820 0.053 0.000 2.520 94 A HA 0.504 4.825 4.320 0.001 0.000 0.245 94 A C -2.359 175.237 177.584 0.020 0.000 1.072 94 A CA -1.155 50.904 52.037 0.036 0.000 0.761 94 A CB -0.223 18.787 19.000 0.017 0.000 1.004 94 A HN 0.311 nan 8.150 nan 0.000 0.499 95 P HA 0.392 nan 4.420 nan 0.000 0.271 95 P C -0.154 177.154 177.300 0.015 0.000 1.216 95 P CA 0.195 63.299 63.100 0.007 0.000 0.776 95 P CB 1.147 32.852 31.700 0.008 0.000 0.881 96 T N 1.378 115.942 114.554 0.016 0.000 2.886 96 T HA 0.244 4.595 4.350 0.001 0.000 0.330 96 T C 0.461 175.176 174.700 0.024 0.000 1.488 96 T CA -0.563 61.551 62.100 0.022 0.000 1.054 96 T CB 0.704 69.589 68.868 0.027 0.000 1.348 96 T HN 0.165 nan 8.240 nan 0.000 0.489 97 N N 1.298 120.014 118.700 0.026 0.000 2.387 97 N HA 0.112 4.853 4.740 0.001 0.000 0.176 97 N C 0.229 175.759 175.510 0.034 0.000 1.022 97 N CA 0.402 53.468 53.050 0.026 0.000 0.883 97 N CB 0.070 38.571 38.487 0.023 0.000 1.019 97 N HN 0.554 nan 8.380 nan 0.000 0.435 98 K N 1.418 121.842 120.400 0.039 0.000 2.552 98 K HA -0.094 4.227 4.320 0.001 0.000 0.276 98 K C 0.994 177.627 176.600 0.054 0.000 0.960 98 K CA 0.660 56.975 56.287 0.047 0.000 0.961 98 K CB 0.669 33.201 32.500 0.054 0.000 0.902 98 K HN 0.100 nan 8.250 nan 0.000 0.515 99 K N 0.589 121.022 120.400 0.057 0.000 2.400 99 K HA 0.025 4.346 4.320 0.001 0.000 0.194 99 K C 0.025 176.686 176.600 0.101 0.000 1.033 99 K CA 0.221 56.548 56.287 0.066 0.000 1.021 99 K CB 0.090 32.616 32.500 0.042 0.000 0.808 99 K HN 0.247 nan 8.250 nan 0.000 0.505 100 L N 0.699 121.984 121.223 0.103 0.000 2.401 100 L HA 0.376 4.716 4.340 0.001 0.000 0.266 100 L C -1.660 175.277 176.870 0.111 0.000 0.991 100 L CA -0.553 54.373 54.840 0.143 0.000 0.818 100 L CB 1.903 44.042 42.059 0.132 0.000 1.321 100 L HN -0.232 nan 8.230 nan 0.000 0.413 101 K N 5.161 125.628 120.400 0.112 0.000 2.471 101 K HA 0.679 5.000 4.320 0.001 0.000 0.252 101 K C -1.773 174.845 176.600 0.030 0.000 0.938 101 K CA -0.464 55.858 56.287 0.058 0.000 0.796 101 K CB 1.272 33.803 32.500 0.051 0.000 1.161 101 K HN 0.666 nan 8.250 nan 0.000 0.425 102 I N 4.932 125.492 120.570 -0.017 0.000 2.436 102 I HA 0.390 4.560 4.170 0.001 0.000 0.289 102 I C -0.491 175.596 176.117 -0.050 0.000 1.010 102 I CA -0.795 60.468 61.300 -0.062 0.000 1.098 102 I CB 1.959 39.836 38.000 -0.206 0.000 1.266 102 I HN 0.492 nan 8.210 nan 0.000 0.434 103 M N 4.612 124.197 119.600 -0.025 0.000 2.535 103 M HA 0.368 4.849 4.480 0.001 0.000 0.314 103 M C -0.453 175.852 176.300 0.008 0.000 1.153 103 M CA -0.603 54.679 55.300 -0.029 0.000 0.924 103 M CB 2.593 35.156 32.600 -0.061 0.000 1.710 103 M HN 0.492 nan 8.290 nan 0.000 0.451 104 E N 3.430 123.631 120.200 0.001 0.000 2.194 104 E HA 0.288 4.639 4.350 0.001 0.000 0.284 104 E C -0.618 176.023 176.600 0.068 0.000 1.035 104 E CA -0.245 56.181 56.400 0.044 0.000 0.836 104 E CB 0.566 30.279 29.700 0.021 0.000 1.070 104 E HN 0.459 nan 8.360 nan 0.000 0.401 105 R N 0.901 121.487 120.500 0.144 0.000 3.967 105 R HA -0.163 4.177 4.340 0.001 0.000 0.450 105 R C -0.990 175.407 176.300 0.162 0.000 0.241 105 R CA 0.903 57.124 56.100 0.201 0.000 1.421 105 R CB -1.835 28.588 30.300 0.206 0.000 1.115 105 R HN 0.925 nan 8.270 nan 0.000 0.508 106 S N -1.881 113.932 115.700 0.188 0.000 2.636 106 S HA 0.447 4.917 4.470 0.001 0.000 0.266 106 S C 0.700 175.341 174.600 0.068 0.000 1.147 106 S CA -0.370 57.946 58.200 0.193 0.000 0.815 106 S CB 1.161 64.609 63.200 0.414 0.000 1.119 106 S HN 0.729 nan 8.310 nan 0.000 0.470 107 I N 0.252 120.816 120.570 -0.011 0.000 2.493 107 I HA -0.012 4.158 4.170 0.001 0.000 0.254 107 I C 1.391 177.153 176.117 -0.592 0.000 1.160 107 I CA 1.218 62.329 61.300 -0.315 0.000 1.445 107 I CB -0.243 37.512 38.000 -0.408 0.000 1.086 107 I HN 0.683 nan 8.210 nan 0.000 0.433 108 F N 0.720 120.502 119.950 -0.279 0.000 2.186 108 F HA -0.186 4.341 4.527 0.000 0.000 0.299 108 F C 2.847 178.120 175.800 -0.878 0.000 1.090 108 F CA 1.233 58.823 58.000 -0.684 0.000 1.307 108 F CB -0.703 38.100 39.000 -0.329 0.000 1.019 108 F HN 0.153 nan 8.300 nan 0.000 0.489 109 S N 0.280 115.821 115.700 -0.266 0.000 2.428 109 S HA -0.000 4.470 4.470 0.001 0.000 0.230 109 S C 2.120 176.713 174.600 -0.012 0.000 1.014 109 S CA 0.510 58.601 58.200 -0.182 0.000 0.957 109 S CB -0.709 62.689 63.200 0.329 0.000 0.784 109 S HN 0.261 nan 8.310 nan 0.000 0.499 110 A N 2.437 125.217 122.820 -0.066 0.000 1.898 110 A HA -0.004 4.317 4.320 0.001 0.000 0.216 110 A C 2.310 179.825 177.584 -0.114 0.000 1.181 110 A CA 1.393 53.418 52.037 -0.019 0.000 0.620 110 A CB -0.608 18.318 19.000 -0.124 0.000 0.819 110 A HN 0.544 nan 8.150 nan 0.000 0.442 111 R N -1.565 118.634 120.500 -0.501 0.000 2.052 111 R HA -0.065 4.276 4.340 0.001 0.000 0.226 111 R C 1.991 178.052 176.300 -0.399 0.000 1.145 111 R CA 1.553 57.219 56.100 -0.724 0.000 0.952 111 R CB -0.469 28.917 30.300 -1.523 0.000 0.847 111 R HN 0.624 nan 8.270 nan 0.000 0.431 112 Y N -0.642 119.387 120.300 -0.451 0.000 2.421 112 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 112 Y C 2.320 178.007 175.900 -0.356 0.000 1.136 112 Y CA 0.279 58.105 58.100 -0.456 0.000 1.255 112 Y CB 0.187 38.152 38.460 -0.825 0.000 0.991 112 Y HN 0.237 nan 8.280 nan 0.000 0.552 113 C N -2.022 117.150 119.300 -0.214 0.000 2.370 113 C HA 0.096 4.557 4.460 0.001 0.000 0.348 113 C C 2.250 177.061 174.990 -0.300 0.000 1.477 113 C CA -0.280 58.550 59.018 -0.313 0.000 2.302 113 C CB -1.056 26.340 27.740 -0.575 0.000 2.220 113 C HN 0.358 nan 8.230 nan 0.000 0.625 114 F N 1.459 121.392 119.950 -0.027 0.000 2.128 114 F HA -0.065 4.462 4.527 0.001 0.000 0.295 114 F C 2.436 178.284 175.800 0.080 0.000 1.100 114 F CA 1.359 59.390 58.000 0.051 0.000 1.260 114 F CB -1.059 37.989 39.000 0.079 0.000 1.009 114 F HN -0.064 nan 8.300 nan 0.000 0.476 115 V N 0.032 120.088 119.914 0.238 0.000 2.343 115 V HA -0.271 3.849 4.120 0.001 0.000 0.247 115 V C 2.392 178.617 176.094 0.218 0.000 1.051 115 V CA 2.143 64.587 62.300 0.239 0.000 1.036 115 V CB -0.528 31.450 31.823 0.259 0.000 0.654 115 V HN 0.244 nan 8.190 nan 0.000 0.451 116 E N 1.114 121.402 120.200 0.146 0.000 2.051 116 E HA -0.245 4.105 4.350 0.001 0.000 0.192 116 E C 1.943 178.556 176.600 0.021 0.000 0.991 116 E CA 1.971 58.420 56.400 0.082 0.000 0.799 116 E CB -0.556 29.170 29.700 0.044 0.000 0.748 116 E HN 0.609 nan 8.360 nan 0.000 0.449 117 N N -0.709 118.001 118.700 0.017 0.000 2.188 117 N HA -0.083 4.658 4.740 0.001 0.000 0.184 117 N C 1.683 177.251 175.510 0.098 0.000 1.018 117 N CA 1.527 54.591 53.050 0.023 0.000 0.858 117 N CB -0.095 38.366 38.487 -0.043 0.000 0.989 117 N HN 0.232 nan 8.380 nan 0.000 0.426 118 M N -0.526 119.162 119.600 0.148 0.000 2.374 118 M HA -0.052 4.428 4.480 0.001 0.000 0.264 118 M C 2.176 178.533 176.300 0.096 0.000 1.067 118 M CA 0.793 56.193 55.300 0.166 0.000 1.103 118 M CB -0.044 32.680 32.600 0.207 0.000 1.402 118 M HN 0.175 nan 8.290 nan 0.000 0.444 119 R N 0.746 121.268 120.500 0.038 0.000 2.062 119 R HA -0.074 4.266 4.340 0.001 0.000 0.229 119 R C 2.133 178.389 176.300 -0.073 0.000 1.128 119 R CA 1.313 57.364 56.100 -0.083 0.000 0.960 119 R CB 0.013 30.081 30.300 -0.387 0.000 0.855 119 R HN 0.273 nan 8.270 nan 0.000 0.432 120 R N 0.660 121.129 120.500 -0.051 0.000 2.096 120 R HA -0.110 4.231 4.340 0.001 0.000 0.235 120 R C 1.756 178.065 176.300 0.015 0.000 1.127 120 R CA 1.841 57.925 56.100 -0.027 0.000 0.968 120 R CB -0.469 29.822 30.300 -0.015 0.000 0.861 120 R HN 0.602 nan 8.270 nan 0.000 0.440 121 N N -0.535 118.197 118.700 0.054 0.000 2.383 121 N HA 0.011 4.751 4.740 0.001 0.000 0.192 121 N C 0.744 176.288 175.510 0.056 0.000 1.141 121 N CA 0.466 53.558 53.050 0.071 0.000 0.851 121 N CB 0.756 39.317 38.487 0.124 0.000 0.976 121 N HN 0.234 nan 8.380 nan 0.000 0.465 122 G N 0.292 109.115 108.800 0.039 0.000 2.179 122 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 122 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 122 G C 0.964 175.892 174.900 0.048 0.000 0.977 122 G CA 0.474 45.594 45.100 0.034 0.000 0.641 122 G HN 0.402 nan 8.290 nan 0.000 0.533 123 S N -0.494 115.247 115.700 0.067 0.000 2.382 123 S HA 0.103 4.573 4.470 0.001 0.000 0.228 123 S C 1.089 175.733 174.600 0.074 0.000 1.027 123 S CA 0.876 59.121 58.200 0.074 0.000 0.991 123 S CB -0.007 63.252 63.200 0.099 0.000 0.823 123 S HN 0.505 nan 8.310 nan 0.000 0.469 124 L N 2.590 123.863 121.223 0.084 0.000 2.276 124 L HA 0.317 4.657 4.340 0.001 0.000 0.286 124 L C 0.051 176.970 176.870 0.081 0.000 1.024 124 L CA -0.622 54.276 54.840 0.097 0.000 0.826 124 L CB 1.068 43.220 42.059 0.155 0.000 1.211 124 L HN 0.088 nan 8.230 nan 0.000 0.422 125 E N 2.250 122.489 120.200 0.064 0.000 2.422 125 E HA -0.105 4.246 4.350 0.001 0.000 0.260 125 E C 0.563 177.216 176.600 0.089 0.000 1.108 125 E CA -0.007 56.425 56.400 0.054 0.000 0.943 125 E CB 0.911 30.633 29.700 0.035 0.000 0.961 125 E HN 0.563 nan 8.360 nan 0.000 0.443 126 Q N 1.518 121.364 119.800 0.077 0.000 2.112 126 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 126 Q C 1.854 177.941 176.000 0.144 0.000 0.987 126 Q CA 1.946 57.822 55.803 0.122 0.000 0.858 126 Q CB -0.382 28.406 28.738 0.083 0.000 0.905 126 Q HN 0.769 nan 8.270 nan 0.000 0.420 127 G N 0.327 109.177 108.800 0.083 0.000 2.432 127 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 127 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 127 G C 1.275 176.210 174.900 0.059 0.000 1.135 127 G CA 0.890 46.024 45.100 0.057 0.000 0.767 127 G HN 0.306 nan 8.290 nan 0.000 0.550 128 M N -1.146 118.500 119.600 0.076 0.000 2.156 128 M HA 0.090 4.570 4.480 0.001 0.000 0.264 128 M C 2.313 178.675 176.300 0.103 0.000 1.067 128 M CA 0.919 56.261 55.300 0.070 0.000 1.131 128 M CB -0.307 32.333 32.600 0.066 0.000 1.368 128 M HN 0.279 nan 8.290 nan 0.000 0.416 129 Y N 1.848 122.172 120.300 0.040 0.000 2.128 129 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 129 Y C 2.091 178.030 175.900 0.064 0.000 1.154 129 Y CA 1.736 59.872 58.100 0.060 0.000 1.149 129 Y CB -0.477 38.017 38.460 0.057 0.000 0.976 129 Y HN 0.258 nan 8.280 nan 0.000 0.505 130 N N -0.541 118.132 118.700 -0.044 0.000 2.120 130 N HA -0.159 4.581 4.740 0.001 0.000 0.188 130 N C 1.795 177.233 175.510 -0.119 0.000 1.024 130 N CA 1.985 54.960 53.050 -0.126 0.000 0.852 130 N CB -0.837 37.652 38.487 0.002 0.000 1.003 130 N HN 0.392 nan 8.380 nan 0.000 0.424 131 T N 2.388 116.912 114.554 -0.050 0.000 2.684 131 T HA -0.037 4.313 4.350 0.001 0.000 0.267 131 T C 2.201 176.913 174.700 0.021 0.000 1.036 131 T CA 0.773 62.867 62.100 -0.010 0.000 1.148 131 T CB -0.327 68.563 68.868 0.036 0.000 0.863 131 T HN 0.131 nan 8.240 nan 0.000 0.436 132 L N 0.727 121.927 121.223 -0.039 0.000 2.012 132 L HA -0.108 4.233 4.340 0.001 0.000 0.210 132 L C 2.955 179.732 176.870 -0.155 0.000 1.073 132 L CA 1.226 55.992 54.840 -0.123 0.000 0.748 132 L CB -0.521 41.482 42.059 -0.094 0.000 0.891 132 L HN 0.172 nan 8.230 nan 0.000 0.431 133 E N -0.032 120.074 120.200 -0.156 0.000 2.110 133 E HA -0.193 4.157 4.350 0.001 0.000 0.193 133 E C 2.145 178.742 176.600 -0.006 0.000 0.988 133 E CA 0.945 57.306 56.400 -0.066 0.000 0.804 133 E CB -0.082 29.422 29.700 -0.327 0.000 0.745 133 E HN 0.436 nan 8.360 nan 0.000 0.458 134 E N -0.414 119.744 120.200 -0.071 0.000 2.110 134 E HA -0.172 4.179 4.350 0.001 0.000 0.193 134 E C 1.958 178.506 176.600 -0.085 0.000 0.988 134 E CA 0.551 56.896 56.400 -0.091 0.000 0.804 134 E CB -0.395 29.204 29.700 -0.168 0.000 0.745 134 E HN 0.400 nan 8.360 nan 0.000 0.458 135 W N 0.350 121.561 121.300 -0.147 0.000 2.379 135 W HA -0.164 4.497 4.660 0.000 0.000 0.307 135 W C 2.190 178.654 176.519 -0.092 0.000 1.200 135 W CA 1.028 58.281 57.345 -0.153 0.000 1.297 135 W CB -0.654 28.612 29.460 -0.323 0.000 1.140 135 W HN 0.156 nan 8.180 nan 0.000 0.507 136 Y N 0.391 120.803 120.300 0.187 0.000 2.165 136 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 136 Y C 2.331 178.267 175.900 0.060 0.000 1.155 136 Y CA 1.536 59.675 58.100 0.065 0.000 1.164 136 Y CB -0.477 37.962 38.460 -0.035 0.000 0.978 136 Y HN -0.119 nan 8.280 nan 0.000 0.513 137 K N -0.563 119.959 120.400 0.204 0.000 2.026 137 K HA -0.207 4.114 4.320 0.001 0.000 0.208 137 K C 1.874 178.551 176.600 0.129 0.000 1.048 137 K CA 1.744 58.110 56.287 0.132 0.000 0.929 137 K CB -0.507 32.044 32.500 0.086 0.000 0.713 137 K HN 0.200 nan 8.250 nan 0.000 0.439 138 F N 1.854 121.789 119.950 -0.025 0.000 2.216 138 F HA -0.133 4.394 4.527 0.000 0.000 0.300 138 F C 1.766 177.583 175.800 0.028 0.000 1.085 138 F CA 1.157 59.127 58.000 -0.051 0.000 1.326 138 F CB -0.072 38.814 39.000 -0.190 0.000 1.027 138 F HN -0.077 nan 8.300 nan 0.000 0.497 139 I N 0.169 120.786 120.570 0.078 0.000 2.315 139 I HA -0.248 3.923 4.170 0.001 0.000 0.248 139 I C 2.153 178.235 176.117 -0.058 0.000 1.117 139 I CA 1.375 62.676 61.300 0.002 0.000 1.404 139 I CB -0.525 37.558 38.000 0.139 0.000 1.071 139 I HN 0.162 nan 8.210 nan 0.000 0.419 140 E N 0.761 120.961 120.200 0.001 0.000 2.153 140 E HA -0.244 4.107 4.350 0.001 0.000 0.194 140 E C 1.764 178.343 176.600 -0.035 0.000 0.988 140 E CA 1.240 57.646 56.400 0.010 0.000 0.811 140 E CB -0.067 29.666 29.700 0.056 0.000 0.746 140 E HN 0.613 nan 8.360 nan 0.000 0.466 141 E N -0.018 120.116 120.200 -0.110 0.000 2.340 141 E HA -0.030 4.321 4.350 0.001 0.000 0.194 141 E C 1.896 178.369 176.600 -0.212 0.000 0.996 141 E CA 0.858 57.178 56.400 -0.134 0.000 0.869 141 E CB 0.376 30.003 29.700 -0.122 0.000 0.835 141 E HN 0.129 nan 8.360 nan 0.000 0.493 142 S N -0.167 115.309 115.700 -0.373 0.000 2.505 142 S HA 0.234 4.705 4.470 0.001 0.000 0.216 142 S C 0.637 175.165 174.600 -0.120 0.000 1.018 142 S CA -0.350 57.640 58.200 -0.351 0.000 0.911 142 S CB 0.382 63.114 63.200 -0.780 0.000 0.818 142 S HN -0.003 nan 8.310 nan 0.000 0.497 143 I N 1.810 122.340 120.570 -0.067 0.000 2.582 143 I HA 0.364 4.534 4.170 0.001 0.000 0.292 143 I C -0.917 175.245 176.117 0.076 0.000 1.066 143 I CA -0.944 60.397 61.300 0.068 0.000 1.053 143 I CB 2.014 40.066 38.000 0.086 0.000 1.241 143 I HN 0.164 nan 8.210 nan 0.000 0.421 144 H N 5.460 124.539 119.070 0.016 0.000 2.668 144 H HA 0.461 5.018 4.556 0.001 0.000 0.303 144 H C -1.256 174.059 175.328 -0.022 0.000 1.074 144 H CA -0.139 55.903 56.048 -0.011 0.000 1.406 144 H CB 1.004 30.751 29.762 -0.026 0.000 1.442 144 H HN 0.210 nan 8.280 nan 0.000 0.482 145 V N 6.331 125.909 119.914 -0.559 0.000 2.304 145 V HA 0.110 4.231 4.120 0.001 0.000 0.278 145 V C -0.103 175.670 176.094 -0.536 0.000 1.018 145 V CA -0.909 61.091 62.300 -0.501 0.000 0.814 145 V CB 0.797 32.347 31.823 -0.455 0.000 1.021 145 V HN 0.750 nan 8.190 nan 0.000 0.440 146 Q N 3.537 123.053 119.800 -0.472 0.000 2.271 146 Q HA 0.523 4.863 4.340 0.001 0.000 0.273 146 Q C -0.067 175.883 176.000 -0.085 0.000 1.051 146 Q CA 0.425 56.090 55.803 -0.229 0.000 0.901 146 Q CB 1.012 29.724 28.738 -0.044 0.000 1.174 146 Q HN 0.919 nan 8.270 nan 0.000 0.385 147 A N 4.924 127.694 122.820 -0.082 0.000 2.651 147 A HA 0.341 4.662 4.320 0.001 0.000 0.290 147 A C -0.566 176.926 177.584 -0.152 0.000 1.185 147 A CA -0.676 51.329 52.037 -0.054 0.000 0.746 147 A CB 0.727 19.742 19.000 0.025 0.000 1.213 147 A HN 0.834 nan 8.150 nan 0.000 0.429 148 D N 0.738 120.954 120.400 -0.306 0.000 2.338 148 D HA 0.161 4.802 4.640 0.001 0.000 0.224 148 D C 0.109 176.240 176.300 -0.283 0.000 0.967 148 D CA 0.914 54.640 54.000 -0.457 0.000 0.896 148 D CB 0.513 40.542 40.800 -1.285 0.000 1.028 148 D HN 0.450 nan 8.370 nan 0.000 0.493 149 L N 0.404 121.485 121.223 -0.238 0.000 2.434 149 L HA 0.472 4.812 4.340 0.001 0.000 0.260 149 L C -1.841 175.018 176.870 -0.018 0.000 0.983 149 L CA -0.614 54.200 54.840 -0.044 0.000 0.820 149 L CB 2.603 44.730 42.059 0.113 0.000 1.361 149 L HN -0.205 nan 8.230 nan 0.000 0.410 150 I N 5.332 125.893 120.570 -0.015 0.000 2.418 150 I HA 0.427 4.598 4.170 0.001 0.000 0.287 150 I C -0.760 175.353 176.117 -0.007 0.000 1.008 150 I CA -0.423 60.867 61.300 -0.018 0.000 1.104 150 I CB 1.820 39.758 38.000 -0.104 0.000 1.264 150 I HN 0.479 nan 8.210 nan 0.000 0.438 151 I N 6.676 127.257 120.570 0.018 0.000 2.297 151 I HA 0.144 4.314 4.170 0.001 0.000 0.291 151 I C -0.855 175.274 176.117 0.020 0.000 1.033 151 I CA -0.672 60.627 61.300 -0.002 0.000 1.253 151 I CB 0.721 38.694 38.000 -0.045 0.000 1.396 151 I HN 0.454 nan 8.210 nan 0.000 0.476 152 Y N 8.075 128.294 120.300 -0.134 0.000 2.404 152 Y HA 0.384 4.935 4.550 0.001 0.000 0.344 152 Y C -0.426 175.404 175.900 -0.118 0.000 0.970 152 Y CA -1.340 56.686 58.100 -0.123 0.000 1.180 152 Y CB 0.616 38.985 38.460 -0.151 0.000 1.138 152 Y HN 0.381 nan 8.280 nan 0.000 0.510 153 L N 8.118 129.282 121.223 -0.100 0.000 2.404 153 L HA 0.311 4.652 4.340 0.001 0.000 0.277 153 L C 0.608 177.224 176.870 -0.423 0.000 1.184 153 L CA -0.103 54.585 54.840 -0.253 0.000 1.013 153 L CB -0.138 41.838 42.059 -0.139 0.000 1.318 153 L HN 0.514 nan 8.230 nan 0.000 0.435 154 R N 2.389 122.447 120.500 -0.738 0.000 2.401 154 R HA 0.265 4.606 4.340 0.001 0.000 0.299 154 R C 0.160 176.313 176.300 -0.245 0.000 1.064 154 R CA 0.199 55.867 56.100 -0.719 0.000 1.000 154 R CB 0.702 30.571 30.300 -0.720 0.000 0.973 154 R HN 0.676 nan 8.270 nan 0.000 0.438 155 T N -0.295 114.208 114.554 -0.085 0.000 2.778 155 T HA 0.461 4.812 4.350 0.001 0.000 0.293 155 T C -0.476 174.170 174.700 -0.089 0.000 1.144 155 T CA -0.867 61.201 62.100 -0.054 0.000 1.010 155 T CB 1.431 70.279 68.868 -0.034 0.000 1.325 155 T HN 0.495 nan 8.240 nan 0.000 0.515 156 S N -0.124 115.497 115.700 -0.131 0.000 2.565 156 S HA 0.541 5.011 4.470 0.001 0.000 0.290 156 S C -2.125 172.357 174.600 -0.196 0.000 1.150 156 S CA -1.411 56.642 58.200 -0.245 0.000 1.058 156 S CB 1.217 64.337 63.200 -0.134 0.000 1.032 156 S HN 0.494 nan 8.310 nan 0.000 0.510 157 P HA -0.142 nan 4.420 nan 0.000 0.217 157 P C 0.952 178.260 177.300 0.014 0.000 1.151 157 P CA 1.378 64.427 63.100 -0.085 0.000 0.849 157 P CB 0.057 31.710 31.700 -0.078 0.000 0.787 158 E N -0.933 119.258 120.200 -0.015 0.000 2.051 158 E HA -0.121 4.229 4.350 0.001 0.000 0.192 158 E C 2.009 178.657 176.600 0.079 0.000 0.991 158 E CA 1.021 57.439 56.400 0.030 0.000 0.799 158 E CB -1.080 28.614 29.700 -0.009 0.000 0.748 158 E HN 0.014 nan 8.360 nan 0.000 0.449 159 V N 1.149 121.083 119.914 0.034 0.000 2.295 159 V HA -0.298 3.823 4.120 0.001 0.000 0.246 159 V C 2.262 178.392 176.094 0.061 0.000 1.049 159 V CA 1.864 64.188 62.300 0.039 0.000 1.024 159 V CB -0.922 30.906 31.823 0.008 0.000 0.648 159 V HN 0.370 nan 8.190 nan 0.000 0.447 160 A N -0.865 121.991 122.820 0.060 0.000 1.908 160 A HA -0.309 4.012 4.320 0.001 0.000 0.218 160 A C 2.180 179.825 177.584 0.102 0.000 1.181 160 A CA 2.287 54.369 52.037 0.074 0.000 0.627 160 A CB -0.886 18.160 19.000 0.077 0.000 0.818 160 A HN 0.657 nan 8.150 nan 0.000 0.445 161 Y N 0.935 121.250 120.300 0.026 0.000 2.207 161 Y HA -0.221 4.329 4.550 0.001 0.000 0.287 161 Y C 2.280 178.195 175.900 0.025 0.000 1.156 161 Y CA 2.233 60.353 58.100 0.034 0.000 1.182 161 Y CB -0.178 38.299 38.460 0.027 0.000 0.979 161 Y HN 0.515 nan 8.280 nan 0.000 0.521 162 E N -0.167 120.118 120.200 0.141 0.000 2.031 162 E HA -0.226 4.125 4.350 0.001 0.000 0.193 162 E C 2.263 178.849 176.600 -0.023 0.000 0.994 162 E CA 1.402 57.842 56.400 0.065 0.000 0.800 162 E CB -0.234 29.517 29.700 0.085 0.000 0.752 162 E HN 0.487 nan 8.360 nan 0.000 0.447 163 R N 0.542 121.039 120.500 -0.004 0.000 2.096 163 R HA -0.100 4.240 4.340 0.001 0.000 0.235 163 R C 2.437 178.711 176.300 -0.043 0.000 1.127 163 R CA 1.065 57.159 56.100 -0.011 0.000 0.968 163 R CB -0.350 29.957 30.300 0.013 0.000 0.861 163 R HN 0.218 nan 8.270 nan 0.000 0.440 164 I N 0.532 121.055 120.570 -0.078 0.000 2.286 164 I HA -0.266 3.904 4.170 0.001 0.000 0.248 164 I C 2.325 178.347 176.117 -0.159 0.000 1.115 164 I CA 1.238 62.474 61.300 -0.106 0.000 1.392 164 I CB -0.187 37.728 38.000 -0.141 0.000 1.065 164 I HN 0.129 nan 8.210 nan 0.000 0.418 165 R N 0.486 120.845 120.500 -0.236 0.000 2.153 165 R HA -0.062 4.279 4.340 0.001 0.000 0.218 165 R C 2.083 178.321 176.300 -0.104 0.000 1.072 165 R CA 0.828 56.801 56.100 -0.211 0.000 0.990 165 R CB -0.351 29.791 30.300 -0.263 0.000 0.889 165 R HN 0.546 nan 8.270 nan 0.000 0.452 166 Q N 0.116 119.873 119.800 -0.072 0.000 2.172 166 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 166 Q C 2.133 178.114 176.000 -0.032 0.000 0.964 166 Q CA 0.950 56.731 55.803 -0.038 0.000 0.855 166 Q CB -0.075 28.651 28.738 -0.020 0.000 0.918 166 Q HN 0.220 nan 8.270 nan 0.000 0.444 167 R N 0.661 121.139 120.500 -0.036 0.000 2.090 167 R HA -0.040 4.300 4.340 0.001 0.000 0.228 167 R C 0.629 176.911 176.300 -0.031 0.000 1.110 167 R CA 1.004 57.089 56.100 -0.025 0.000 0.973 167 R CB -0.097 30.193 30.300 -0.017 0.000 0.869 167 R HN 0.160 nan 8.270 nan 0.000 0.440 168 A N 0.999 123.790 122.820 -0.049 0.000 2.739 168 A HA -0.216 4.105 4.320 0.001 0.000 0.296 168 A C -0.476 177.083 177.584 -0.041 0.000 1.488 168 A CA 0.983 52.989 52.037 -0.051 0.000 0.746 168 A CB -1.848 17.128 19.000 -0.040 0.000 1.047 168 A HN 0.509 nan 8.150 nan 0.000 0.477 169 R N 0.508 120.986 120.500 -0.038 0.000 2.401 169 R HA 0.270 4.610 4.340 0.001 0.000 0.299 169 R C 1.873 178.149 176.300 -0.040 0.000 1.064 169 R CA 0.391 56.477 56.100 -0.023 0.000 1.000 169 R CB 0.466 30.767 30.300 0.002 0.000 0.973 169 R HN 0.898 nan 8.270 nan 0.000 0.438 170 S N 2.562 118.243 115.700 -0.032 0.000 2.387 170 S HA -0.238 4.233 4.470 0.001 0.000 0.230 170 S C 1.225 175.791 174.600 -0.056 0.000 1.035 170 S CA 1.433 59.608 58.200 -0.041 0.000 1.014 170 S CB -0.116 63.066 63.200 -0.029 0.000 0.836 170 S HN 0.634 nan 8.310 nan 0.000 0.466 171 E N 1.592 121.773 120.200 -0.032 0.000 2.153 171 E HA -0.046 4.305 4.350 0.001 0.000 0.194 171 E C 1.819 178.292 176.600 -0.212 0.000 0.988 171 E CA 1.253 57.639 56.400 -0.022 0.000 0.811 171 E CB -0.241 29.525 29.700 0.110 0.000 0.746 171 E HN 0.732 nan 8.360 nan 0.000 0.466 172 E N 0.019 120.090 120.200 -0.215 0.000 2.479 172 E HA -0.002 4.348 4.350 0.001 0.000 0.193 172 E C 1.401 177.835 176.600 -0.276 0.000 1.049 172 E CA 0.371 56.558 56.400 -0.356 0.000 0.870 172 E CB 0.213 29.817 29.700 -0.161 0.000 0.944 172 E HN 0.228 nan 8.360 nan 0.000 0.492 173 S N -0.580 115.001 115.700 -0.199 0.000 2.440 173 S HA -0.177 4.294 4.470 0.001 0.000 0.238 173 S C 1.727 176.252 174.600 -0.125 0.000 1.010 173 S CA 0.749 58.866 58.200 -0.138 0.000 0.972 173 S CB -0.266 62.878 63.200 -0.093 0.000 0.774 173 S HN 0.329 nan 8.310 nan 0.000 0.501 174 C N 1.576 120.771 119.300 -0.176 0.000 3.038 174 C HA 0.465 4.925 4.460 0.001 0.000 0.279 174 C C 0.660 175.580 174.990 -0.117 0.000 1.276 174 C CA -0.846 58.100 59.018 -0.119 0.000 1.697 174 C CB -1.010 26.666 27.740 -0.107 0.000 2.032 174 C HN 0.408 nan 8.230 nan 0.000 0.636 175 V N 5.213 125.024 119.914 -0.172 0.000 2.434 175 V HA 0.114 4.235 4.120 0.001 0.000 0.281 175 V C -1.436 174.746 176.094 0.147 0.000 1.005 175 V CA -0.254 62.003 62.300 -0.072 0.000 1.089 175 V CB -0.267 31.529 31.823 -0.044 0.000 0.978 175 V HN 0.385 nan 8.190 nan 0.000 0.474 176 P HA 0.150 nan 4.420 nan 0.000 0.276 176 P C 0.715 178.172 177.300 0.261 0.000 1.244 176 P CA -0.605 62.615 63.100 0.201 0.000 0.801 176 P CB 1.541 33.309 31.700 0.114 0.000 1.006 177 L N 2.381 123.675 121.223 0.118 0.000 2.131 177 L HA -0.168 4.172 4.340 0.001 0.000 0.210 177 L C 2.274 179.210 176.870 0.109 0.000 1.092 177 L CA 1.939 56.812 54.840 0.054 0.000 0.759 177 L CB -0.909 41.030 42.059 -0.200 0.000 0.903 177 L HN 0.301 nan 8.230 nan 0.000 0.435 178 K N -1.624 118.841 120.400 0.110 0.000 2.103 178 K HA -0.252 4.068 4.320 0.001 0.000 0.207 178 K C 2.126 178.840 176.600 0.190 0.000 1.048 178 K CA 1.830 58.191 56.287 0.123 0.000 0.930 178 K CB -0.571 31.997 32.500 0.113 0.000 0.716 178 K HN 0.325 nan 8.250 nan 0.000 0.444 179 Y N 1.903 122.265 120.300 0.102 0.000 2.128 179 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 179 Y C 1.829 177.812 175.900 0.139 0.000 1.154 179 Y CA 1.338 59.515 58.100 0.127 0.000 1.149 179 Y CB -0.308 38.249 38.460 0.161 0.000 0.976 179 Y HN -0.066 nan 8.280 nan 0.000 0.505 180 L N -0.336 121.000 121.223 0.188 0.000 2.141 180 L HA -0.241 4.100 4.340 0.001 0.000 0.209 180 L C 2.392 179.314 176.870 0.087 0.000 1.094 180 L CA 1.381 56.284 54.840 0.106 0.000 0.763 180 L CB -0.553 41.618 42.059 0.187 0.000 0.908 180 L HN 0.299 nan 8.230 nan 0.000 0.437 181 Q N -0.101 119.756 119.800 0.095 0.000 2.079 181 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 181 Q C 2.045 178.113 176.000 0.114 0.000 0.974 181 Q CA 1.334 57.201 55.803 0.106 0.000 0.840 181 Q CB -0.051 28.733 28.738 0.077 0.000 0.898 181 Q HN 0.560 nan 8.270 nan 0.000 0.430 182 E N 0.854 121.088 120.200 0.055 0.000 2.051 182 E HA -0.166 4.184 4.350 0.001 0.000 0.192 182 E C 2.068 178.654 176.600 -0.023 0.000 0.991 182 E CA 0.887 57.297 56.400 0.017 0.000 0.799 182 E CB -0.116 29.586 29.700 0.003 0.000 0.748 182 E HN 0.287 nan 8.360 nan 0.000 0.449 183 L N 0.370 121.533 121.223 -0.100 0.000 2.083 183 L HA -0.213 4.127 4.340 0.001 0.000 0.209 183 L C 2.647 179.617 176.870 0.167 0.000 1.083 183 L CA 1.331 56.114 54.840 -0.094 0.000 0.752 183 L CB -0.504 41.414 42.059 -0.234 0.000 0.899 183 L HN 0.230 nan 8.230 nan 0.000 0.433 184 H N 0.355 119.467 119.070 0.069 0.000 2.290 184 H HA -0.185 4.372 4.556 0.001 0.000 0.298 184 H C 2.198 177.619 175.328 0.156 0.000 1.087 184 H CA 1.890 58.008 56.048 0.118 0.000 1.291 184 H CB 0.133 29.940 29.762 0.076 0.000 1.369 184 H HN 0.143 nan 8.280 nan 0.000 0.492 185 E N 0.504 120.730 120.200 0.043 0.000 2.085 185 E HA -0.167 4.184 4.350 0.001 0.000 0.194 185 E C 2.660 179.257 176.600 -0.005 0.000 0.994 185 E CA 1.108 57.504 56.400 -0.007 0.000 0.801 185 E CB -0.507 29.224 29.700 0.053 0.000 0.743 185 E HN 0.527 nan 8.360 nan 0.000 0.453 186 L N -0.015 121.213 121.223 0.009 0.000 2.083 186 L HA -0.211 4.129 4.340 0.001 0.000 0.209 186 L C 2.406 179.276 176.870 0.000 0.000 1.083 186 L CA 1.264 56.092 54.840 -0.019 0.000 0.752 186 L CB -0.381 41.623 42.059 -0.091 0.000 0.899 186 L HN 0.182 nan 8.230 nan 0.000 0.433 187 H N -0.843 118.209 119.070 -0.029 0.000 2.389 187 H HA -0.110 4.447 4.556 0.001 0.000 0.299 187 H C 2.276 177.472 175.328 -0.220 0.000 1.081 187 H CA 1.076 57.092 56.048 -0.054 0.000 1.345 187 H CB 0.178 29.890 29.762 -0.084 0.000 1.393 187 H HN 0.189 nan 8.280 nan 0.000 0.520 188 E N 0.663 120.823 120.200 -0.067 0.000 2.038 188 E HA -0.161 4.190 4.350 0.001 0.000 0.195 188 E C 1.733 178.327 176.600 -0.009 0.000 1.000 188 E CA 1.180 57.529 56.400 -0.084 0.000 0.803 188 E CB -0.240 29.413 29.700 -0.079 0.000 0.750 188 E HN 0.561 nan 8.360 nan 0.000 0.448 189 D N -0.219 120.236 120.400 0.090 0.000 2.133 189 D HA -0.177 4.463 4.640 0.001 0.000 0.195 189 D C 1.726 178.090 176.300 0.106 0.000 0.997 189 D CA 0.931 55.014 54.000 0.139 0.000 0.840 189 D CB -0.400 40.443 40.800 0.070 0.000 0.947 189 D HN 0.292 nan 8.370 nan 0.000 0.452 190 W N 1.221 122.429 121.300 -0.154 0.000 2.480 190 W HA 0.074 4.735 4.660 0.001 0.000 0.299 190 W C 1.839 178.237 176.519 -0.203 0.000 1.187 190 W CA 0.651 57.874 57.345 -0.203 0.000 1.347 190 W CB -0.574 28.761 29.460 -0.209 0.000 1.121 190 W HN -0.128 nan 8.180 nan 0.000 0.533 191 L N -0.001 120.881 121.223 -0.568 0.000 2.307 191 L HA 0.020 4.360 4.340 0.001 0.000 0.211 191 L C 2.078 178.705 176.870 -0.405 0.000 1.099 191 L CA 0.632 55.003 54.840 -0.783 0.000 0.816 191 L CB -0.306 41.077 42.059 -1.126 0.000 0.952 191 L HN -0.004 nan 8.230 nan 0.000 0.455 192 I N -1.673 118.714 120.570 -0.305 0.000 2.962 192 I HA -0.066 4.104 4.170 0.001 0.000 0.246 192 I C 2.207 178.164 176.117 -0.267 0.000 1.091 192 I CA 0.180 61.307 61.300 -0.289 0.000 1.469 192 I CB -0.291 37.461 38.000 -0.413 0.000 1.324 192 I HN 0.141 nan 8.210 nan 0.000 0.461 193 H N 2.835 121.872 119.070 -0.055 0.000 2.546 193 H HA -0.010 4.547 4.556 0.002 0.000 0.277 193 H C 0.321 175.618 175.328 -0.051 0.000 1.004 193 H CA 0.686 56.709 56.048 -0.042 0.000 1.231 193 H CB -0.243 29.500 29.762 -0.031 0.000 1.382 193 H HN 0.406 nan 8.280 nan 0.000 0.580 194 Q N 0.880 120.687 119.800 0.012 0.000 2.443 194 Q HA -0.228 4.113 4.340 0.001 0.000 0.362 194 Q C -0.105 175.899 176.000 0.007 0.000 1.423 194 Q CA 0.441 56.238 55.803 -0.009 0.000 1.037 194 Q CB -0.970 27.743 28.738 -0.042 0.000 1.208 194 Q HN 0.368 nan 8.270 nan 0.000 0.334 195 R N 0.638 121.145 120.500 0.011 0.000 2.189 195 R HA 0.180 4.521 4.340 0.001 0.000 0.203 195 R C 0.469 176.698 176.300 -0.120 0.000 1.012 195 R CA 0.600 56.679 56.100 -0.036 0.000 1.015 195 R CB 0.242 30.526 30.300 -0.027 0.000 0.938 195 R HN 0.393 nan 8.270 nan 0.000 0.472 196 R N 1.361 121.746 120.500 -0.193 0.000 2.407 196 R HA 0.315 4.656 4.340 0.001 0.000 0.303 196 R C -2.391 173.692 176.300 -0.362 0.000 0.981 196 R CA -2.900 52.886 56.100 -0.524 0.000 0.905 196 R CB 0.175 29.690 30.300 -1.308 0.000 1.099 196 R HN -0.185 nan 8.270 nan 0.000 0.459 197 P HA -0.065 nan 4.420 nan 0.000 0.237 197 P C -0.182 177.087 177.300 -0.051 0.000 1.149 197 P CA 0.913 63.947 63.100 -0.110 0.000 1.254 197 P CB 0.327 32.004 31.700 -0.039 0.000 1.382 198 Q N 1.204 120.994 119.800 -0.017 0.000 2.118 198 Q HA 0.188 4.529 4.340 0.001 0.000 0.416 198 Q C -0.046 175.936 176.000 -0.031 0.000 0.461 198 Q CA 0.356 56.161 55.803 0.003 0.000 1.085 198 Q CB -0.598 28.290 28.738 0.249 0.000 0.770 198 Q HN -0.043 nan 8.270 nan 0.000 0.385 199 S N -0.643 115.014 115.700 -0.071 0.000 3.533 199 S HA -0.260 4.210 4.470 0.001 0.000 0.347 199 S C 1.257 175.778 174.600 -0.132 0.000 1.101 199 S CA 1.421 59.501 58.200 -0.200 0.000 1.009 199 S CB -2.119 60.969 63.200 -0.186 0.000 0.916 199 S HN 0.953 nan 8.310 nan 0.000 0.496 200 C N 0.160 119.391 119.300 -0.115 0.000 2.383 200 C HA 0.040 4.501 4.460 0.001 0.000 0.280 200 C C 1.095 176.046 174.990 -0.066 0.000 1.172 200 C CA 1.080 60.048 59.018 -0.084 0.000 1.785 200 C CB -0.905 26.780 27.740 -0.091 0.000 1.959 200 C HN 0.654 nan 8.230 nan 0.000 0.424 201 K N 0.926 121.287 120.400 -0.066 0.000 2.579 201 K HA 0.675 4.996 4.320 0.001 0.000 0.250 201 K C -1.388 175.182 176.600 -0.051 0.000 0.952 201 K CA -0.078 56.189 56.287 -0.035 0.000 0.857 201 K CB 1.978 34.484 32.500 0.009 0.000 1.123 201 K HN 0.410 nan 8.250 nan 0.000 0.433 202 V N 3.841 123.718 119.914 -0.062 0.000 2.540 202 V HA 0.433 4.554 4.120 0.001 0.000 0.302 202 V C -0.663 175.416 176.094 -0.024 0.000 1.035 202 V CA -1.096 61.161 62.300 -0.072 0.000 0.873 202 V CB 2.002 33.738 31.823 -0.146 0.000 0.992 202 V HN 0.526 nan 8.190 nan 0.000 0.428 203 L N 6.540 127.764 121.223 0.000 0.000 2.294 203 L HA 0.648 4.988 4.340 0.001 0.000 0.283 203 L C -0.411 176.463 176.870 0.006 0.000 1.015 203 L CA 0.034 54.883 54.840 0.014 0.000 0.831 203 L CB 1.556 43.639 42.059 0.041 0.000 1.217 203 L HN 0.454 nan 8.230 nan 0.000 0.420 204 V N 6.238 126.147 119.914 -0.008 0.000 2.498 204 V HA 0.426 4.546 4.120 0.001 0.000 0.279 204 V C -0.179 175.860 176.094 -0.092 0.000 1.048 204 V CA -0.398 61.869 62.300 -0.054 0.000 0.967 204 V CB 1.238 33.030 31.823 -0.051 0.000 0.988 204 V HN 0.541 nan 8.190 nan 0.000 0.473 205 L N 3.709 124.835 121.223 -0.162 0.000 2.385 205 L HA 0.455 4.795 4.340 0.001 0.000 0.273 205 L C -0.001 176.772 176.870 -0.162 0.000 0.990 205 L CA -0.184 54.580 54.840 -0.127 0.000 0.821 205 L CB 1.775 43.761 42.059 -0.122 0.000 1.279 205 L HN 0.602 nan 8.230 nan 0.000 0.412 206 D N 2.892 123.233 120.400 -0.099 0.000 2.348 206 D HA 0.178 4.818 4.640 0.001 0.000 0.259 206 D C 0.276 176.536 176.300 -0.067 0.000 1.296 206 D CA 0.104 54.050 54.000 -0.091 0.000 0.931 206 D CB 1.373 42.144 40.800 -0.050 0.000 1.067 206 D HN 0.657 nan 8.370 nan 0.000 0.503 207 A N 3.948 126.713 122.820 -0.092 0.000 2.476 207 A HA 0.047 4.368 4.320 0.001 0.000 0.263 207 A C 0.684 178.255 177.584 -0.023 0.000 1.342 207 A CA -0.284 51.723 52.037 -0.050 0.000 0.926 207 A CB 0.165 19.121 19.000 -0.073 0.000 1.019 207 A HN 0.434 nan 8.150 nan 0.000 0.515 208 D N 0.630 121.016 120.400 -0.022 0.000 2.690 208 D HA 0.225 4.866 4.640 0.001 0.000 0.236 208 D C -0.010 176.294 176.300 0.006 0.000 1.218 208 D CA 0.062 54.056 54.000 -0.010 0.000 0.829 208 D CB -0.128 40.662 40.800 -0.017 0.000 1.009 208 D HN 0.410 nan 8.370 nan 0.000 0.482 209 L N -0.438 120.795 121.223 0.018 0.000 3.573 209 L HA -0.341 3.999 4.340 0.001 0.000 0.578 209 L C 0.246 177.131 176.870 0.025 0.000 1.299 209 L CA 0.567 55.425 54.840 0.030 0.000 0.914 209 L CB -2.377 39.698 42.059 0.028 0.000 1.563 209 L HN 0.459 nan 8.230 nan 0.000 0.860 210 N N 0.000 118.715 118.700 0.026 0.000 1.763 210 N HA 0.000 4.741 4.740 0.001 0.000 0.220 210 N CA 0.000 nan 53.050 nan 0.000 0.885 210 N CB 0.000 nan 38.487 nan 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667