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 2vp6_1_B 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 IHQXXXXXCK VLVLDAD 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 0.000 174.715 174.700 0.025 0.000 1.109 12 T CA 0.000 62.105 62.100 0.008 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.770 122.179 120.400 0.015 0.000 2.527 13 K HA 0.222 4.541 4.320 -0.001 0.000 0.278 13 K C -0.366 176.290 176.600 0.095 0.000 0.981 13 K CA -0.202 56.114 56.287 0.048 0.000 1.009 13 K CB 0.186 32.715 32.500 0.047 0.000 0.895 13 K HN 0.386 nan 8.250 nan 0.000 0.493 14 Y N 1.577 121.889 120.300 0.019 0.000 2.597 14 Y HA 0.051 4.602 4.550 0.001 0.000 0.336 14 Y C 0.805 176.748 175.900 0.071 0.000 1.216 14 Y CA 0.677 58.800 58.100 0.037 0.000 1.463 14 Y CB 0.313 38.797 38.460 0.039 0.000 1.303 14 Y HN 0.847 nan 8.280 nan 0.000 0.576 15 A N 3.472 125.880 122.820 -0.687 0.000 2.826 15 A HA -0.334 3.986 4.320 -0.001 0.000 0.274 15 A C 0.476 177.986 177.584 -0.122 0.000 1.443 15 A CA 1.130 52.868 52.037 -0.498 0.000 0.833 15 A CB -2.490 16.148 19.000 -0.603 0.000 1.023 15 A HN 0.850 nan 8.150 nan 0.000 0.600 16 E N -0.568 119.546 120.200 -0.143 0.000 2.360 16 E HA 0.419 4.768 4.350 -0.001 0.000 0.269 16 E C 1.423 177.875 176.600 -0.246 0.000 1.022 16 E CA 0.921 57.135 56.400 -0.310 0.000 0.887 16 E CB 0.151 29.707 29.700 -0.241 0.000 0.990 16 E HN 1.753 nan 8.360 nan 0.000 0.426 17 G N 3.342 111.951 108.800 -0.318 0.000 2.212 17 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 17 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 17 G C 0.716 175.581 174.900 -0.058 0.000 1.002 17 G CA 1.049 46.064 45.100 -0.141 0.000 0.729 17 G HN 0.744 nan 8.290 nan 0.000 0.517 18 T N -3.634 110.897 114.554 -0.038 0.000 3.092 18 T HA 0.500 4.850 4.350 -0.001 0.000 0.258 18 T C 0.470 175.182 174.700 0.020 0.000 1.031 18 T CA 0.207 62.296 62.100 -0.018 0.000 0.925 18 T CB 0.599 69.434 68.868 -0.056 0.000 1.036 18 T HN 0.269 nan 8.240 nan 0.000 0.544 19 Q N 2.470 122.307 119.800 0.061 0.000 2.353 19 Q HA 0.508 4.848 4.340 -0.001 0.000 0.268 19 Q C -2.599 173.456 176.000 0.093 0.000 1.045 19 Q CA -1.922 53.932 55.803 0.084 0.000 0.811 19 Q CB 2.543 31.354 28.738 0.121 0.000 1.305 19 Q HN 0.293 nan 8.270 nan 0.000 0.447 20 P HA 0.247 nan 4.420 nan 0.000 0.293 20 P C -0.347 177.047 177.300 0.156 0.000 1.304 20 P CA -0.650 62.524 63.100 0.124 0.000 0.767 20 P CB 0.570 32.339 31.700 0.115 0.000 1.247 21 F N 0.523 120.500 119.950 0.046 0.000 2.612 21 F HA 0.054 4.580 4.527 -0.001 0.000 0.389 21 F C 0.113 175.942 175.800 0.048 0.000 1.055 21 F CA 1.330 59.357 58.000 0.046 0.000 1.232 21 F CB -0.017 39.005 39.000 0.037 0.000 1.044 21 F HN 0.078 nan 8.300 nan 0.000 0.560 22 T N 6.159 120.507 114.554 -0.345 0.000 2.824 22 T HA 0.516 4.865 4.350 -0.001 0.000 0.282 22 T C -0.916 173.655 174.700 -0.215 0.000 0.993 22 T CA -0.597 61.411 62.100 -0.152 0.000 0.967 22 T CB 1.508 70.341 68.868 -0.059 0.000 0.960 22 T HN 0.315 nan 8.240 nan 0.000 0.441 23 V N 4.914 124.802 119.914 -0.043 0.000 2.459 23 V HA 0.490 4.609 4.120 -0.001 0.000 0.295 23 V C -0.385 175.723 176.094 0.022 0.000 1.029 23 V CA -0.816 61.480 62.300 -0.006 0.000 0.874 23 V CB 1.473 33.336 31.823 0.068 0.000 0.985 23 V HN 0.708 nan 8.190 nan 0.000 0.438 24 L N 5.697 126.951 121.223 0.051 0.000 2.272 24 L HA 0.521 4.860 4.340 -0.001 0.000 0.289 24 L C -0.553 176.371 176.870 0.090 0.000 1.032 24 L CA -0.669 54.233 54.840 0.103 0.000 0.810 24 L CB 1.450 43.626 42.059 0.194 0.000 1.205 24 L HN 0.394 nan 8.230 nan 0.000 0.422 25 I N 3.515 124.140 120.570 0.092 0.000 2.308 25 I HA 0.222 4.391 4.170 -0.001 0.000 0.293 25 I C 0.483 176.689 176.117 0.149 0.000 1.078 25 I CA -0.118 61.239 61.300 0.096 0.000 1.292 25 I CB 0.169 38.230 38.000 0.102 0.000 1.423 25 I HN 0.552 nan 8.210 nan 0.000 0.493 26 E N 4.040 124.328 120.200 0.147 0.000 2.227 26 E HA 0.850 5.200 4.350 -0.001 0.000 0.268 26 E C 0.255 177.000 176.600 0.241 0.000 0.990 26 E CA -0.552 55.983 56.400 0.226 0.000 0.856 26 E CB 2.512 32.283 29.700 0.118 0.000 1.159 26 E HN 0.771 nan 8.360 nan 0.000 0.401 27 G N 1.372 110.324 108.800 0.253 0.000 2.358 27 G HA2 0.000 3.959 3.960 -0.001 0.000 0.301 27 G HA3 0.000 3.959 3.960 -0.001 0.000 0.301 27 G C -0.693 174.156 174.900 -0.085 0.000 1.539 27 G CA -0.970 44.193 45.100 0.105 0.000 0.893 27 G HN 0.341 nan 8.290 nan 0.000 0.636 28 N N -0.536 118.013 118.700 -0.252 0.000 2.307 28 N HA 0.116 4.855 4.740 -0.001 0.000 0.230 28 N C 0.974 176.570 175.510 0.144 0.000 1.297 28 N CA -0.150 52.840 53.050 -0.099 0.000 0.884 28 N CB 0.218 38.694 38.487 -0.018 0.000 1.115 28 N HN 0.470 nan 8.380 nan 0.000 0.436 29 I N 0.616 121.341 120.570 0.260 0.000 2.683 29 I HA 0.038 4.207 4.170 -0.001 0.000 0.286 29 I C 1.565 177.785 176.117 0.171 0.000 1.175 29 I CA 0.535 62.000 61.300 0.274 0.000 1.429 29 I CB -0.038 38.169 38.000 0.345 0.000 1.371 29 I HN 0.755 nan 8.210 nan 0.000 0.569 30 G N 4.113 112.991 108.800 0.131 0.000 2.147 30 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 30 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 30 G C 0.634 175.576 174.900 0.070 0.000 1.005 30 G CA 0.423 45.573 45.100 0.082 0.000 0.713 30 G HN 0.822 nan 8.290 nan 0.000 0.515 31 S N -0.551 115.195 115.700 0.076 0.000 2.634 31 S HA 0.455 4.925 4.470 -0.001 0.000 0.221 31 S C 1.776 176.404 174.600 0.046 0.000 0.952 31 S CA 0.827 59.056 58.200 0.049 0.000 0.930 31 S CB 0.401 63.626 63.200 0.042 0.000 0.780 31 S HN 2.256 nan 8.310 nan 0.000 0.498 32 G N 1.639 110.476 108.800 0.060 0.000 2.272 32 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.280 32 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.280 32 G C 0.563 175.522 174.900 0.099 0.000 1.067 32 G CA 0.519 45.660 45.100 0.068 0.000 0.902 32 G HN 0.534 nan 8.290 nan 0.000 0.500 33 K N -1.039 119.424 120.400 0.105 0.000 2.062 33 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 33 K C 2.725 179.413 176.600 0.147 0.000 1.051 33 K CA 1.577 57.948 56.287 0.140 0.000 0.941 33 K CB -0.144 32.435 32.500 0.132 0.000 0.719 33 K HN 0.359 nan 8.250 nan 0.000 0.440 34 T N 0.631 115.240 114.554 0.093 0.000 2.708 34 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 34 T C 1.862 176.582 174.700 0.033 0.000 1.037 34 T CA 1.823 63.957 62.100 0.057 0.000 1.146 34 T CB -0.341 68.546 68.868 0.032 0.000 0.865 34 T HN 0.260 nan 8.240 nan 0.000 0.435 35 T N 0.838 115.403 114.554 0.019 0.000 2.635 35 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 35 T C 1.616 176.224 174.700 -0.152 0.000 1.040 35 T CA 1.607 63.671 62.100 -0.061 0.000 1.156 35 T CB -0.623 68.230 68.868 -0.025 0.000 0.863 35 T HN 0.472 nan 8.240 nan 0.000 0.430 36 Y N 1.146 121.378 120.300 -0.113 0.000 2.256 36 Y HA -0.078 4.472 4.550 -0.001 0.000 0.288 36 Y C 1.993 177.948 175.900 0.092 0.000 1.155 36 Y CA 1.114 59.185 58.100 -0.049 0.000 1.203 36 Y CB -0.341 38.171 38.460 0.088 0.000 0.980 36 Y HN 0.163 nan 8.280 nan 0.000 0.530 37 L N -0.210 121.109 121.223 0.160 0.000 2.240 37 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 37 L C 1.892 178.849 176.870 0.144 0.000 1.106 37 L CA 0.558 55.520 54.840 0.204 0.000 0.793 37 L CB -0.425 41.715 42.059 0.136 0.000 0.927 37 L HN 0.208 nan 8.230 nan 0.000 0.446 38 N N -0.554 118.137 118.700 -0.015 0.000 2.272 38 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 38 N C 1.603 177.110 175.510 -0.005 0.000 1.014 38 N CA 1.026 54.058 53.050 -0.031 0.000 0.870 38 N CB -0.287 38.154 38.487 -0.077 0.000 0.975 38 N HN 0.367 nan 8.380 nan 0.000 0.433 39 H N -1.010 117.998 119.070 -0.103 0.000 2.518 39 H HA 0.009 4.564 4.556 -0.001 0.000 0.289 39 H C 1.089 176.163 175.328 -0.424 0.000 1.051 39 H CA 0.484 56.350 56.048 -0.303 0.000 1.280 39 H CB -0.302 29.183 29.762 -0.462 0.000 1.380 39 H HN 0.286 nan 8.280 nan 0.000 0.566 40 F N -0.157 119.768 119.950 -0.042 0.000 2.749 40 F HA 0.097 4.623 4.527 -0.001 0.000 0.300 40 F C 2.217 177.956 175.800 -0.102 0.000 1.103 40 F CA 0.007 58.009 58.000 0.004 0.000 1.342 40 F CB 0.342 39.398 39.000 0.094 0.000 1.098 40 F HN 0.030 nan 8.300 nan 0.000 0.586 41 E N 2.176 122.391 120.200 0.025 0.000 2.068 41 E HA -0.288 4.061 4.350 -0.001 0.000 0.207 41 E C 2.084 178.621 176.600 -0.105 0.000 1.032 41 E CA 2.259 58.645 56.400 -0.023 0.000 0.839 41 E CB -0.249 29.427 29.700 -0.041 0.000 0.758 41 E HN 0.383 nan 8.360 nan 0.000 0.457 42 K N -0.481 119.745 120.400 -0.290 0.000 2.585 42 K HA -0.181 4.139 4.320 -0.001 0.000 0.194 42 K C 0.774 177.229 176.600 -0.240 0.000 1.037 42 K CA 1.371 57.467 56.287 -0.318 0.000 0.964 42 K CB -0.319 31.936 32.500 -0.408 0.000 0.787 42 K HN 0.418 nan 8.250 nan 0.000 0.488 43 Y N 0.790 121.125 120.300 0.058 0.000 2.524 43 Y HA 0.231 4.780 4.550 -0.001 0.000 0.266 43 Y C 1.556 177.498 175.900 0.070 0.000 1.180 43 Y CA -0.904 57.237 58.100 0.068 0.000 1.244 43 Y CB 0.496 39.020 38.460 0.107 0.000 1.125 43 Y HN -0.105 nan 8.280 nan 0.000 0.524 44 K N 0.869 121.361 120.400 0.153 0.000 2.144 44 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 44 K C 1.086 177.745 176.600 0.099 0.000 1.047 44 K CA 1.322 57.672 56.287 0.106 0.000 0.927 44 K CB -0.225 32.309 32.500 0.057 0.000 0.716 44 K HN 0.521 nan 8.250 nan 0.000 0.454 45 N N 0.911 119.672 118.700 0.101 0.000 2.309 45 N HA -0.115 4.624 4.740 -0.001 0.000 0.182 45 N C 0.737 176.293 175.510 0.077 0.000 1.018 45 N CA 1.100 54.197 53.050 0.078 0.000 0.876 45 N CB 0.041 38.571 38.487 0.071 0.000 0.972 45 N HN 0.317 nan 8.380 nan 0.000 0.434 46 D N -0.443 120.016 120.400 0.099 0.000 2.500 46 D HA 0.252 4.891 4.640 -0.001 0.000 0.218 46 D C 0.157 176.507 176.300 0.083 0.000 1.140 46 D CA 0.009 54.053 54.000 0.074 0.000 0.830 46 D CB 1.598 42.429 40.800 0.051 0.000 1.055 46 D HN 0.145 nan 8.370 nan 0.000 0.512 47 I N 1.103 121.743 120.570 0.116 0.000 2.466 47 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 47 I C -0.365 175.809 176.117 0.095 0.000 1.026 47 I CA -0.764 60.608 61.300 0.121 0.000 1.078 47 I CB 2.835 40.951 38.000 0.192 0.000 1.249 47 I HN -0.094 nan 8.210 nan 0.000 0.429 48 C N 8.151 127.493 119.300 0.070 0.000 2.442 48 C HA 0.356 4.816 4.460 -0.001 0.000 0.362 48 C C -0.148 174.861 174.990 0.032 0.000 1.242 48 C CA -0.377 58.669 59.018 0.047 0.000 1.741 48 C CB -0.732 27.032 27.740 0.039 0.000 2.378 48 C HN 0.585 nan 8.230 nan 0.000 0.549 49 L N 8.407 129.647 121.223 0.027 0.000 2.337 49 L HA 0.494 4.833 4.340 -0.001 0.000 0.269 49 L C -0.859 176.005 176.870 -0.010 0.000 1.018 49 L CA -0.078 54.769 54.840 0.011 0.000 0.876 49 L CB 0.954 43.041 42.059 0.047 0.000 1.236 49 L HN 0.717 nan 8.230 nan 0.000 0.436 50 L N 4.514 125.718 121.223 -0.032 0.000 2.295 50 L HA 0.322 4.662 4.340 -0.001 0.000 0.281 50 L C 0.874 177.707 176.870 -0.062 0.000 1.018 50 L CA -0.398 54.411 54.840 -0.051 0.000 0.841 50 L CB 1.819 43.839 42.059 -0.066 0.000 1.218 50 L HN 0.571 nan 8.230 nan 0.000 0.424 51 T N -0.915 113.600 114.554 -0.064 0.000 2.788 51 T HA 0.160 4.509 4.350 -0.001 0.000 0.287 51 T C 0.265 174.890 174.700 -0.125 0.000 1.007 51 T CA -0.708 61.349 62.100 -0.071 0.000 1.005 51 T CB 1.136 69.966 68.868 -0.063 0.000 1.012 51 T HN 0.511 nan 8.240 nan 0.000 0.530 52 E N 1.819 121.939 120.200 -0.133 0.000 2.465 52 E HA 0.078 4.427 4.350 -0.001 0.000 0.260 52 E C -1.849 174.483 176.600 -0.446 0.000 0.980 52 E CA -1.641 54.617 56.400 -0.237 0.000 0.927 52 E CB 0.408 30.002 29.700 -0.176 0.000 0.934 52 E HN 0.445 nan 8.360 nan 0.000 0.459 53 P HA -0.028 nan 4.420 nan 0.000 0.261 53 P C 0.642 177.219 177.300 -1.205 0.000 1.650 53 P CA 0.099 62.774 63.100 -0.709 0.000 0.846 53 P CB -0.023 31.367 31.700 -0.517 0.000 1.758 54 V N -0.707 118.569 119.914 -1.064 0.000 2.370 54 V HA -0.295 3.825 4.120 -0.001 0.000 0.252 54 V C 2.376 178.264 176.094 -0.344 0.000 1.068 54 V CA 1.817 63.678 62.300 -0.731 0.000 1.061 54 V CB -0.880 30.771 31.823 -0.287 0.000 0.656 54 V HN 0.232 nan 8.190 nan 0.000 0.455 55 E N 0.611 120.645 120.200 -0.277 0.000 2.051 55 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 55 E C 2.244 178.819 176.600 -0.042 0.000 0.991 55 E CA 1.331 57.662 56.400 -0.116 0.000 0.799 55 E CB -0.380 29.260 29.700 -0.100 0.000 0.748 55 E HN 0.638 nan 8.360 nan 0.000 0.449 56 K N -0.170 120.184 120.400 -0.077 0.000 2.044 56 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 56 K C 2.031 178.865 176.600 0.390 0.000 1.049 56 K CA 1.542 57.903 56.287 0.124 0.000 0.927 56 K CB -0.284 32.273 32.500 0.094 0.000 0.713 56 K HN 0.231 nan 8.250 nan 0.000 0.443 57 W N 1.068 122.508 121.300 0.234 0.000 2.465 57 W HA -0.009 4.650 4.660 -0.002 0.000 0.268 57 W C 1.714 178.357 176.519 0.206 0.000 1.242 57 W CA 0.293 57.831 57.345 0.321 0.000 1.248 57 W CB -0.610 29.055 29.460 0.342 0.000 1.118 57 W HN 0.108 nan 8.180 nan 0.000 0.587 58 R N -0.180 120.500 120.500 0.301 0.000 2.210 58 R HA -0.036 4.303 4.340 -0.001 0.000 0.203 58 R C 0.010 176.366 176.300 0.093 0.000 1.010 58 R CA 0.605 56.802 56.100 0.162 0.000 1.008 58 R CB -0.162 30.194 30.300 0.092 0.000 0.923 58 R HN 0.012 nan 8.270 nan 0.000 0.469 59 N N -0.087 118.675 118.700 0.103 0.000 2.685 59 N HA 0.060 4.799 4.740 -0.001 0.000 0.252 59 N C -1.723 173.812 175.510 0.043 0.000 1.261 59 N CA -0.197 52.880 53.050 0.046 0.000 0.768 59 N CB 1.438 39.942 38.487 0.029 0.000 1.304 59 N HN -0.261 nan 8.380 nan 0.000 0.536 60 V N 3.001 122.905 119.914 -0.018 0.000 2.240 60 V HA 0.341 4.460 4.120 -0.001 0.000 0.265 60 V C 0.067 176.114 176.094 -0.078 0.000 1.073 60 V CA -0.857 61.383 62.300 -0.100 0.000 0.857 60 V CB 0.077 31.713 31.823 -0.311 0.000 1.114 60 V HN 0.727 nan 8.190 nan 0.000 0.469 61 N N 3.977 122.655 118.700 -0.037 0.000 2.714 61 N HA -0.231 4.508 4.740 -0.001 0.000 0.252 61 N C 1.268 176.761 175.510 -0.029 0.000 1.014 61 N CA 1.629 54.663 53.050 -0.026 0.000 0.735 61 N CB -1.176 37.294 38.487 -0.028 0.000 0.924 61 N HN 1.295 nan 8.380 nan 0.000 0.540 62 G N -3.588 105.196 108.800 -0.027 0.000 2.258 62 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.233 62 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.233 62 G C -0.008 174.864 174.900 -0.046 0.000 1.006 62 G CA 0.052 45.134 45.100 -0.029 0.000 0.620 62 G HN 0.562 nan 8.290 nan 0.000 0.511 63 V N 1.781 121.657 119.914 -0.063 0.000 2.488 63 V HA 0.484 4.603 4.120 -0.001 0.000 0.277 63 V C 0.477 176.514 176.094 -0.096 0.000 1.046 63 V CA -0.473 61.766 62.300 -0.102 0.000 0.986 63 V CB 1.564 33.316 31.823 -0.119 0.000 0.989 63 V HN 0.380 nan 8.190 nan 0.000 0.475 64 N N 4.497 123.126 118.700 -0.119 0.000 2.602 64 N HA 0.253 4.992 4.740 -0.001 0.000 0.238 64 N C 0.705 176.134 175.510 -0.135 0.000 1.084 64 N CA -0.052 52.952 53.050 -0.076 0.000 0.952 64 N CB 0.622 39.070 38.487 -0.065 0.000 1.244 64 N HN 0.697 nan 8.380 nan 0.000 0.512 65 L N 2.128 123.329 121.223 -0.037 0.000 2.093 65 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 65 L C 1.839 178.644 176.870 -0.109 0.000 1.085 65 L CA 0.625 55.451 54.840 -0.022 0.000 0.755 65 L CB -0.202 42.005 42.059 0.246 0.000 0.904 65 L HN 0.460 nan 8.230 nan 0.000 0.435 66 L N 0.197 121.412 121.223 -0.014 0.000 2.017 66 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 66 L C 2.448 179.206 176.870 -0.185 0.000 1.073 66 L CA 1.870 56.575 54.840 -0.226 0.000 0.745 66 L CB -0.500 41.658 42.059 0.166 0.000 0.894 66 L HN 0.241 nan 8.230 nan 0.000 0.432 67 E N -0.713 119.435 120.200 -0.087 0.000 2.051 67 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 67 E C 2.283 178.788 176.600 -0.158 0.000 0.991 67 E CA 1.531 57.887 56.400 -0.073 0.000 0.799 67 E CB -0.217 29.433 29.700 -0.083 0.000 0.748 67 E HN 0.559 nan 8.360 nan 0.000 0.449 68 L N 0.562 121.595 121.223 -0.316 0.000 2.046 68 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 68 L C 2.814 179.510 176.870 -0.289 0.000 1.077 68 L CA 0.963 55.507 54.840 -0.493 0.000 0.747 68 L CB -0.447 40.933 42.059 -1.131 0.000 0.896 68 L HN 0.407 nan 8.230 nan 0.000 0.432 69 M N -0.728 118.689 119.600 -0.304 0.000 2.086 69 M HA -0.273 4.207 4.480 -0.001 0.000 0.261 69 M C 2.303 178.436 176.300 -0.278 0.000 1.067 69 M CA 2.090 57.215 55.300 -0.291 0.000 1.116 69 M CB -0.613 31.531 32.600 -0.760 0.000 1.348 69 M HN 0.155 nan 8.290 nan 0.000 0.407 70 Y N 0.196 120.360 120.300 -0.227 0.000 2.242 70 Y HA -0.204 4.345 4.550 -0.001 0.000 0.291 70 Y C 2.647 178.483 175.900 -0.107 0.000 1.137 70 Y CA 1.521 59.520 58.100 -0.168 0.000 1.181 70 Y CB -0.155 38.202 38.460 -0.170 0.000 0.989 70 Y HN 0.263 nan 8.280 nan 0.000 0.527 71 K N -0.503 119.925 120.400 0.048 0.000 2.062 71 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 71 K C -0.030 176.600 176.600 0.049 0.000 1.051 71 K CA 1.424 57.727 56.287 0.028 0.000 0.941 71 K CB 0.192 32.684 32.500 -0.014 0.000 0.719 71 K HN 0.008 nan 8.250 nan 0.000 0.440 72 D N -0.836 119.611 120.400 0.079 0.000 2.468 72 D HA 0.173 4.813 4.640 -0.001 0.000 0.272 72 D C -2.328 174.067 176.300 0.158 0.000 1.221 72 D CA -2.128 51.958 54.000 0.142 0.000 0.860 72 D CB 1.293 42.232 40.800 0.230 0.000 1.190 72 D HN -0.152 nan 8.370 nan 0.000 0.509 73 P HA -0.110 nan 4.420 nan 0.000 0.215 73 P C 1.196 178.536 177.300 0.068 0.000 1.153 73 P CA 1.040 64.173 63.100 0.055 0.000 0.853 73 P CB 0.395 32.112 31.700 0.030 0.000 0.788 74 K N -0.541 119.891 120.400 0.053 0.000 2.280 74 K HA -0.139 4.181 4.320 -0.001 0.000 0.202 74 K C 2.063 178.652 176.600 -0.018 0.000 1.047 74 K CA 1.031 57.333 56.287 0.025 0.000 0.942 74 K CB -0.078 32.434 32.500 0.020 0.000 0.739 74 K HN 0.105 nan 8.250 nan 0.000 0.457 75 K N -1.074 119.307 120.400 -0.031 0.000 2.244 75 K HA -0.027 4.293 4.320 -0.001 0.000 0.200 75 K C 0.796 177.157 176.600 -0.399 0.000 1.052 75 K CA 0.461 56.609 56.287 -0.231 0.000 0.980 75 K CB 0.319 32.669 32.500 -0.250 0.000 0.838 75 K HN 0.103 nan 8.250 nan 0.000 0.481 76 W N -0.285 121.008 121.300 -0.012 0.000 3.008 76 W HA 0.348 5.007 4.660 -0.001 0.000 0.355 76 W C 1.557 178.090 176.519 0.024 0.000 1.095 76 W CA -0.065 57.276 57.345 -0.007 0.000 1.738 76 W CB 0.482 29.921 29.460 -0.036 0.000 1.091 76 W HN 0.059 nan 8.180 nan 0.000 0.574 77 A N 0.806 123.731 122.820 0.176 0.000 1.858 77 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 77 A C 1.946 179.635 177.584 0.174 0.000 1.190 77 A CA 2.145 54.289 52.037 0.177 0.000 0.617 77 A CB -0.773 18.302 19.000 0.126 0.000 0.827 77 A HN 0.220 nan 8.150 nan 0.000 0.443 78 M N 0.930 120.585 119.600 0.092 0.000 2.163 78 M HA -0.109 4.371 4.480 -0.001 0.000 0.258 78 M C -0.834 175.486 176.300 0.034 0.000 1.071 78 M CA 2.664 57.989 55.300 0.043 0.000 1.093 78 M CB -1.376 31.224 32.600 -0.000 0.000 1.285 78 M HN 0.242 nan 8.290 nan 0.000 0.420 79 P HA -0.162 nan 4.420 nan 0.000 0.216 79 P C 1.819 179.189 177.300 0.116 0.000 1.153 79 P CA 1.529 64.674 63.100 0.075 0.000 0.848 79 P CB -0.639 31.139 31.700 0.129 0.000 0.787 80 F N 1.566 121.546 119.950 0.051 0.000 2.069 80 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 80 F C 2.308 178.020 175.800 -0.146 0.000 1.113 80 F CA 1.786 59.768 58.000 -0.029 0.000 1.214 80 F CB -1.019 37.946 39.000 -0.058 0.000 0.978 80 F HN -0.209 nan 8.300 nan 0.000 0.474 81 Q N 0.017 119.662 119.800 -0.259 0.000 2.135 81 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 81 Q C 2.575 178.354 176.000 -0.369 0.000 0.981 81 Q CA 1.576 57.143 55.803 -0.392 0.000 0.856 81 Q CB -1.031 27.654 28.738 -0.088 0.000 0.902 81 Q HN 0.504 nan 8.270 nan 0.000 0.425 82 S N -0.288 115.258 115.700 -0.256 0.000 2.368 82 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 82 S C 1.814 176.240 174.600 -0.291 0.000 1.030 82 S CA 0.933 58.953 58.200 -0.300 0.000 0.999 82 S CB -0.240 62.824 63.200 -0.228 0.000 0.844 82 S HN 0.444 nan 8.310 nan 0.000 0.459 83 Y N 2.005 122.076 120.300 -0.382 0.000 2.200 83 Y HA -0.048 4.501 4.550 -0.002 0.000 0.290 83 Y C 2.268 177.908 175.900 -0.434 0.000 1.137 83 Y CA 1.164 59.055 58.100 -0.349 0.000 1.163 83 Y CB -0.795 37.510 38.460 -0.258 0.000 0.988 83 Y HN 0.098 nan 8.280 nan 0.000 0.518 84 V N -0.436 118.985 119.914 -0.820 0.000 2.252 84 V HA -0.396 3.723 4.120 -0.001 0.000 0.249 84 V C 2.294 178.122 176.094 -0.444 0.000 1.056 84 V CA 2.599 64.362 62.300 -0.894 0.000 1.022 84 V CB -1.253 29.847 31.823 -1.206 0.000 0.641 84 V HN 0.453 nan 8.190 nan 0.000 0.445 85 T N 0.499 114.827 114.554 -0.376 0.000 2.699 85 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 85 T C 1.836 176.390 174.700 -0.244 0.000 1.036 85 T CA 2.132 64.087 62.100 -0.242 0.000 1.147 85 T CB -0.398 68.272 68.868 -0.330 0.000 0.862 85 T HN 0.354 nan 8.240 nan 0.000 0.446 86 L N 1.684 122.709 121.223 -0.330 0.000 2.027 86 L HA -0.065 4.275 4.340 -0.001 0.000 0.206 86 L C 2.722 179.450 176.870 -0.236 0.000 1.074 86 L CA 2.399 57.072 54.840 -0.279 0.000 0.745 86 L CB -1.406 40.491 42.059 -0.271 0.000 0.898 86 L HN 0.417 nan 8.230 nan 0.000 0.433 87 T N -3.357 110.996 114.554 -0.335 0.000 2.833 87 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 87 T C 1.892 176.528 174.700 -0.106 0.000 1.054 87 T CA 1.486 63.461 62.100 -0.209 0.000 1.135 87 T CB -0.455 68.335 68.868 -0.130 0.000 0.869 87 T HN 0.244 nan 8.240 nan 0.000 0.466 88 M N 0.960 120.508 119.600 -0.087 0.000 2.117 88 M HA 0.157 4.636 4.480 -0.001 0.000 0.262 88 M C 2.450 178.727 176.300 -0.038 0.000 1.065 88 M CA 1.106 56.357 55.300 -0.080 0.000 1.114 88 M CB -1.333 31.245 32.600 -0.035 0.000 1.361 88 M HN 0.309 nan 8.290 nan 0.000 0.408 89 L N -0.416 120.809 121.223 0.004 0.000 2.083 89 L HA -0.259 4.080 4.340 -0.001 0.000 0.209 89 L C 2.537 179.442 176.870 0.057 0.000 1.083 89 L CA 1.333 56.210 54.840 0.061 0.000 0.752 89 L CB -0.552 41.522 42.059 0.025 0.000 0.899 89 L HN 0.402 nan 8.230 nan 0.000 0.433 90 Q N -0.830 118.970 119.800 -0.001 0.000 2.124 90 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 90 Q C 2.374 178.373 176.000 -0.002 0.000 0.977 90 Q CA 1.915 57.724 55.803 0.010 0.000 0.850 90 Q CB 0.030 28.755 28.738 -0.023 0.000 0.901 90 Q HN 0.421 nan 8.270 nan 0.000 0.429 91 S N -0.468 115.197 115.700 -0.057 0.000 2.345 91 S HA -0.102 4.368 4.470 -0.001 0.000 0.219 91 S C 1.544 176.104 174.600 -0.067 0.000 1.031 91 S CA 0.620 58.761 58.200 -0.097 0.000 0.984 91 S CB -0.263 62.826 63.200 -0.185 0.000 0.874 91 S HN 0.429 nan 8.310 nan 0.000 0.451 92 H N 1.457 120.505 119.070 -0.036 0.000 2.539 92 H HA -0.040 4.515 4.556 -0.001 0.000 0.292 92 H C 1.919 177.220 175.328 -0.045 0.000 1.069 92 H CA 1.669 57.686 56.048 -0.051 0.000 1.244 92 H CB -0.209 29.501 29.762 -0.088 0.000 1.365 92 H HN 0.608 nan 8.280 nan 0.000 0.575 93 T N -4.199 110.409 114.554 0.089 0.000 3.041 93 T HA 0.436 4.786 4.350 -0.001 0.000 0.276 93 T C 0.934 175.647 174.700 0.021 0.000 0.948 93 T CA 0.185 62.307 62.100 0.037 0.000 0.885 93 T CB 0.083 69.000 68.868 0.082 0.000 1.175 93 T HN 0.298 nan 8.240 nan 0.000 0.529 94 A N 4.038 126.879 122.820 0.035 0.000 2.587 94 A HA 0.476 4.796 4.320 -0.001 0.000 0.235 94 A C -2.009 175.584 177.584 0.016 0.000 1.044 94 A CA -0.592 51.461 52.037 0.028 0.000 0.754 94 A CB -0.295 18.713 19.000 0.014 0.000 0.968 94 A HN 0.410 nan 8.150 nan 0.000 0.509 95 P HA 0.494 nan 4.420 nan 0.000 0.279 95 P C -0.340 176.971 177.300 0.018 0.000 1.252 95 P CA -0.147 62.959 63.100 0.011 0.000 0.811 95 P CB 1.556 33.264 31.700 0.013 0.000 1.035 96 T N 0.446 115.012 114.554 0.020 0.000 2.942 96 T HA 0.229 4.578 4.350 -0.001 0.000 0.327 96 T C 0.835 175.551 174.700 0.028 0.000 1.360 96 T CA -0.547 61.568 62.100 0.026 0.000 1.055 96 T CB 0.649 69.535 68.868 0.030 0.000 1.261 96 T HN 0.183 nan 8.240 nan 0.000 0.485 97 N N 1.769 120.486 118.700 0.028 0.000 2.135 97 N HA 0.008 4.748 4.740 -0.001 0.000 0.186 97 N C 0.436 175.967 175.510 0.035 0.000 1.027 97 N CA 0.906 53.973 53.050 0.029 0.000 0.849 97 N CB -0.053 38.450 38.487 0.027 0.000 1.002 97 N HN 0.518 nan 8.380 nan 0.000 0.425 98 K N 1.744 122.169 120.400 0.040 0.000 2.494 98 K HA -0.028 4.292 4.320 -0.001 0.000 0.273 98 K C 1.094 177.727 176.600 0.056 0.000 0.970 98 K CA 0.216 56.532 56.287 0.048 0.000 0.963 98 K CB 0.572 33.105 32.500 0.054 0.000 0.913 98 K HN 0.062 nan 8.250 nan 0.000 0.502 99 K N 0.522 120.956 120.400 0.057 0.000 2.379 99 K HA 0.077 4.397 4.320 -0.001 0.000 0.194 99 K C 0.384 177.045 176.600 0.103 0.000 1.031 99 K CA 0.033 56.359 56.287 0.065 0.000 1.037 99 K CB 0.000 32.522 32.500 0.037 0.000 0.824 99 K HN 0.342 nan 8.250 nan 0.000 0.516 100 L N 0.306 121.593 121.223 0.106 0.000 2.401 100 L HA 0.385 4.724 4.340 -0.001 0.000 0.266 100 L C -1.342 175.599 176.870 0.118 0.000 0.991 100 L CA -0.460 54.471 54.840 0.152 0.000 0.818 100 L CB 2.007 44.148 42.059 0.136 0.000 1.321 100 L HN -0.246 nan 8.230 nan 0.000 0.413 101 K N 4.953 125.425 120.400 0.120 0.000 2.397 101 K HA 0.660 4.979 4.320 -0.001 0.000 0.253 101 K C -1.715 174.906 176.600 0.036 0.000 0.932 101 K CA -0.543 55.782 56.287 0.064 0.000 0.795 101 K CB 1.421 33.953 32.500 0.053 0.000 1.159 101 K HN 0.648 nan 8.250 nan 0.000 0.424 102 I N 4.617 125.183 120.570 -0.007 0.000 2.447 102 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 102 I C -0.543 175.542 176.117 -0.053 0.000 1.023 102 I CA -0.625 60.641 61.300 -0.057 0.000 1.083 102 I CB 1.939 39.825 38.000 -0.191 0.000 1.245 102 I HN 0.478 nan 8.210 nan 0.000 0.434 103 M N 5.108 124.689 119.600 -0.032 0.000 2.311 103 M HA 0.314 4.794 4.480 -0.001 0.000 0.325 103 M C -0.269 176.030 176.300 -0.000 0.000 1.061 103 M CA -0.540 54.738 55.300 -0.037 0.000 0.957 103 M CB 2.112 34.672 32.600 -0.066 0.000 1.646 103 M HN 0.496 nan 8.290 nan 0.000 0.434 104 E N 5.088 125.287 120.200 -0.002 0.000 2.217 104 E HA 0.154 4.504 4.350 -0.001 0.000 0.279 104 E C -0.432 176.215 176.600 0.078 0.000 1.068 104 E CA 0.090 56.519 56.400 0.048 0.000 0.882 104 E CB 0.492 30.212 29.700 0.035 0.000 1.039 104 E HN 0.520 nan 8.360 nan 0.000 0.418 105 R N 0.937 121.530 120.500 0.156 0.000 3.777 105 R HA -0.186 4.154 4.340 -0.001 0.000 0.525 105 R C -0.728 175.680 176.300 0.180 0.000 0.241 105 R CA 1.031 57.270 56.100 0.231 0.000 1.635 105 R CB -1.633 28.819 30.300 0.254 0.000 1.033 105 R HN 0.858 nan 8.270 nan 0.000 0.552 106 S N -1.774 114.059 115.700 0.222 0.000 2.636 106 S HA 0.438 4.907 4.470 -0.001 0.000 0.268 106 S C 0.693 175.365 174.600 0.120 0.000 1.159 106 S CA -0.390 57.940 58.200 0.217 0.000 0.815 106 S CB 1.295 64.796 63.200 0.501 0.000 1.130 106 S HN 0.692 nan 8.310 nan 0.000 0.471 107 I N 0.327 120.947 120.570 0.083 0.000 2.335 107 I HA -0.080 4.089 4.170 -0.001 0.000 0.251 107 I C 1.561 177.371 176.117 -0.512 0.000 1.129 107 I CA 1.519 62.673 61.300 -0.243 0.000 1.402 107 I CB -0.232 37.541 38.000 -0.379 0.000 1.069 107 I HN 0.686 nan 8.210 nan 0.000 0.424 108 F N 0.529 120.347 119.950 -0.220 0.000 2.113 108 F HA -0.209 4.317 4.527 -0.000 0.000 0.297 108 F C 2.851 178.171 175.800 -0.800 0.000 1.103 108 F CA 1.294 58.932 58.000 -0.603 0.000 1.248 108 F CB -1.029 37.827 39.000 -0.240 0.000 0.999 108 F HN 0.108 nan 8.300 nan 0.000 0.475 109 S N 0.699 116.276 115.700 -0.206 0.000 2.382 109 S HA -0.189 4.280 4.470 -0.001 0.000 0.228 109 S C 2.226 176.812 174.600 -0.024 0.000 1.027 109 S CA 0.785 58.893 58.200 -0.153 0.000 0.991 109 S CB -1.082 62.331 63.200 0.354 0.000 0.823 109 S HN 0.321 nan 8.310 nan 0.000 0.469 110 A N 2.368 125.182 122.820 -0.011 0.000 1.902 110 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 110 A C 2.311 179.812 177.584 -0.138 0.000 1.181 110 A CA 1.619 53.670 52.037 0.023 0.000 0.623 110 A CB -0.655 18.317 19.000 -0.048 0.000 0.818 110 A HN 0.544 nan 8.150 nan 0.000 0.443 111 R N -1.780 118.386 120.500 -0.558 0.000 2.052 111 R HA -0.068 4.272 4.340 -0.001 0.000 0.226 111 R C 1.993 178.001 176.300 -0.487 0.000 1.145 111 R CA 1.601 57.193 56.100 -0.847 0.000 0.952 111 R CB -0.400 28.902 30.300 -1.662 0.000 0.847 111 R HN 0.633 nan 8.270 nan 0.000 0.431 112 Y N -0.689 119.325 120.300 -0.477 0.000 2.395 112 Y HA -0.146 4.404 4.550 -0.001 0.000 0.293 112 Y C 2.313 177.982 175.900 -0.385 0.000 1.123 112 Y CA 0.283 58.095 58.100 -0.480 0.000 1.227 112 Y CB 0.248 38.205 38.460 -0.839 0.000 1.012 112 Y HN 0.216 nan 8.280 nan 0.000 0.552 113 C N -1.697 117.445 119.300 -0.263 0.000 2.654 113 C HA 0.088 4.548 4.460 -0.001 0.000 0.288 113 C C 2.266 177.097 174.990 -0.266 0.000 1.578 113 C CA -0.230 58.575 59.018 -0.355 0.000 1.941 113 C CB -1.181 26.154 27.740 -0.676 0.000 1.856 113 C HN 0.353 nan 8.230 nan 0.000 0.706 114 F N 1.518 121.445 119.950 -0.039 0.000 2.113 114 F HA -0.091 4.436 4.527 -0.001 0.000 0.297 114 F C 2.474 178.306 175.800 0.053 0.000 1.103 114 F CA 1.379 59.398 58.000 0.033 0.000 1.248 114 F CB -0.927 38.119 39.000 0.076 0.000 0.999 114 F HN -0.039 nan 8.300 nan 0.000 0.475 115 V N -0.088 119.962 119.914 0.227 0.000 2.270 115 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 115 V C 2.402 178.611 176.094 0.193 0.000 1.043 115 V CA 2.099 64.538 62.300 0.232 0.000 1.014 115 V CB -0.484 31.505 31.823 0.276 0.000 0.645 115 V HN 0.221 nan 8.190 nan 0.000 0.447 116 E N 0.887 121.161 120.200 0.123 0.000 2.097 116 E HA -0.268 4.082 4.350 -0.001 0.000 0.196 116 E C 2.067 178.653 176.600 -0.023 0.000 1.000 116 E CA 2.050 58.471 56.400 0.035 0.000 0.804 116 E CB -0.611 29.095 29.700 0.010 0.000 0.740 116 E HN 0.632 nan 8.360 nan 0.000 0.454 117 N N -0.934 117.755 118.700 -0.018 0.000 2.188 117 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 117 N C 1.831 177.369 175.510 0.046 0.000 1.018 117 N CA 1.236 54.270 53.050 -0.027 0.000 0.858 117 N CB -0.090 38.330 38.487 -0.112 0.000 0.989 117 N HN 0.257 nan 8.380 nan 0.000 0.426 118 M N 0.387 120.054 119.600 0.111 0.000 2.296 118 M HA -0.100 4.379 4.480 -0.001 0.000 0.265 118 M C 2.256 178.603 176.300 0.080 0.000 1.064 118 M CA 0.940 56.326 55.300 0.144 0.000 1.109 118 M CB -0.023 32.690 32.600 0.188 0.000 1.396 118 M HN 0.103 nan 8.290 nan 0.000 0.430 119 R N 0.352 120.860 120.500 0.013 0.000 2.070 119 R HA -0.127 4.213 4.340 -0.001 0.000 0.233 119 R C 2.152 178.407 176.300 -0.075 0.000 1.137 119 R CA 1.644 57.685 56.100 -0.098 0.000 0.945 119 R CB -0.072 29.988 30.300 -0.400 0.000 0.845 119 R HN 0.282 nan 8.270 nan 0.000 0.430 120 R N 0.422 120.882 120.500 -0.067 0.000 2.105 120 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 120 R C 1.620 177.923 176.300 0.004 0.000 1.135 120 R CA 1.839 57.915 56.100 -0.040 0.000 0.967 120 R CB -0.461 29.818 30.300 -0.035 0.000 0.861 120 R HN 0.617 nan 8.270 nan 0.000 0.442 121 N N -0.726 117.998 118.700 0.040 0.000 2.313 121 N HA 0.038 4.777 4.740 -0.001 0.000 0.207 121 N C 0.665 176.212 175.510 0.062 0.000 1.141 121 N CA 0.380 53.471 53.050 0.069 0.000 0.830 121 N CB 0.849 39.412 38.487 0.127 0.000 1.008 121 N HN 0.198 nan 8.380 nan 0.000 0.481 122 G N 0.192 109.016 108.800 0.040 0.000 2.184 122 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.264 122 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.264 122 G C 0.999 175.926 174.900 0.046 0.000 0.975 122 G CA 0.535 45.656 45.100 0.035 0.000 0.642 122 G HN 0.424 nan 8.290 nan 0.000 0.536 123 S N -0.384 115.355 115.700 0.065 0.000 2.368 123 S HA 0.122 4.592 4.470 -0.001 0.000 0.225 123 S C 1.156 175.797 174.600 0.067 0.000 1.030 123 S CA 0.808 59.051 58.200 0.071 0.000 0.999 123 S CB 0.003 63.262 63.200 0.097 0.000 0.844 123 S HN 0.495 nan 8.310 nan 0.000 0.459 124 L N 2.233 123.503 121.223 0.079 0.000 2.264 124 L HA 0.335 4.674 4.340 -0.001 0.000 0.289 124 L C 0.244 177.159 176.870 0.075 0.000 1.044 124 L CA -0.366 54.530 54.840 0.093 0.000 0.807 124 L CB 1.053 43.203 42.059 0.152 0.000 1.192 124 L HN 0.172 nan 8.230 nan 0.000 0.425 125 E N 1.329 121.568 120.200 0.064 0.000 2.392 125 E HA -0.034 4.315 4.350 -0.001 0.000 0.256 125 E C 0.331 176.987 176.600 0.094 0.000 1.145 125 E CA -0.338 56.096 56.400 0.056 0.000 0.929 125 E CB 1.030 30.751 29.700 0.034 0.000 0.998 125 E HN 0.421 nan 8.360 nan 0.000 0.442 126 Q N 1.407 121.256 119.800 0.082 0.000 2.112 126 Q HA -0.159 4.180 4.340 -0.001 0.000 0.206 126 Q C 1.868 177.948 176.000 0.134 0.000 0.987 126 Q CA 2.292 58.170 55.803 0.124 0.000 0.858 126 Q CB -0.707 28.079 28.738 0.081 0.000 0.905 126 Q HN 0.789 nan 8.270 nan 0.000 0.420 127 G N -0.209 108.636 108.800 0.076 0.000 2.446 127 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 127 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 127 G C 1.353 176.283 174.900 0.050 0.000 1.168 127 G CA 1.194 46.324 45.100 0.049 0.000 0.771 127 G HN 0.384 nan 8.290 nan 0.000 0.551 128 M N -1.045 118.594 119.600 0.065 0.000 2.099 128 M HA 0.035 4.515 4.480 -0.001 0.000 0.262 128 M C 2.324 178.680 176.300 0.094 0.000 1.067 128 M CA 1.315 56.652 55.300 0.062 0.000 1.124 128 M CB -0.430 32.205 32.600 0.058 0.000 1.353 128 M HN 0.335 nan 8.290 nan 0.000 0.410 129 Y N 1.421 121.740 120.300 0.033 0.000 2.128 129 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 129 Y C 2.108 178.042 175.900 0.056 0.000 1.154 129 Y CA 1.781 59.911 58.100 0.050 0.000 1.149 129 Y CB -0.495 37.995 38.460 0.051 0.000 0.976 129 Y HN 0.262 nan 8.280 nan 0.000 0.505 130 N N -0.462 118.193 118.700 -0.076 0.000 2.166 130 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 130 N C 1.743 177.163 175.510 -0.149 0.000 1.019 130 N CA 1.914 54.869 53.050 -0.159 0.000 0.856 130 N CB -0.678 37.804 38.487 -0.008 0.000 0.993 130 N HN 0.430 nan 8.380 nan 0.000 0.426 131 T N 2.134 116.643 114.554 -0.075 0.000 2.684 131 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 131 T C 2.194 176.890 174.700 -0.007 0.000 1.036 131 T CA 0.802 62.882 62.100 -0.034 0.000 1.148 131 T CB -0.306 68.571 68.868 0.015 0.000 0.863 131 T HN 0.147 nan 8.240 nan 0.000 0.436 132 L N 0.679 121.856 121.223 -0.078 0.000 2.017 132 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 132 L C 2.974 179.733 176.870 -0.185 0.000 1.073 132 L CA 1.204 55.953 54.840 -0.152 0.000 0.745 132 L CB -0.496 41.480 42.059 -0.139 0.000 0.894 132 L HN 0.142 nan 8.230 nan 0.000 0.432 133 E N -0.041 120.027 120.200 -0.219 0.000 2.110 133 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 133 E C 2.136 178.728 176.600 -0.015 0.000 0.988 133 E CA 0.922 57.265 56.400 -0.094 0.000 0.804 133 E CB -0.097 29.414 29.700 -0.314 0.000 0.745 133 E HN 0.429 nan 8.360 nan 0.000 0.458 134 E N -0.275 119.877 120.200 -0.079 0.000 2.077 134 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 134 E C 2.000 178.554 176.600 -0.078 0.000 0.989 134 E CA 0.680 57.023 56.400 -0.094 0.000 0.800 134 E CB -0.495 29.098 29.700 -0.177 0.000 0.746 134 E HN 0.407 nan 8.360 nan 0.000 0.452 135 W N 0.481 121.700 121.300 -0.135 0.000 2.333 135 W HA -0.206 4.453 4.660 -0.003 0.000 0.316 135 W C 2.342 178.822 176.519 -0.065 0.000 1.215 135 W CA 1.264 58.529 57.345 -0.134 0.000 1.278 135 W CB -0.857 28.419 29.460 -0.307 0.000 1.154 135 W HN 0.173 nan 8.180 nan 0.000 0.486 136 Y N 0.298 120.714 120.300 0.192 0.000 2.114 136 Y HA -0.333 4.216 4.550 -0.000 0.000 0.282 136 Y C 2.411 178.342 175.900 0.052 0.000 1.165 136 Y CA 1.571 59.703 58.100 0.055 0.000 1.148 136 Y CB -0.599 37.828 38.460 -0.054 0.000 0.972 136 Y HN -0.113 nan 8.280 nan 0.000 0.504 137 K N -0.536 119.989 120.400 0.209 0.000 2.063 137 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 137 K C 1.894 178.569 176.600 0.125 0.000 1.048 137 K CA 1.904 58.269 56.287 0.129 0.000 0.928 137 K CB -0.466 32.085 32.500 0.084 0.000 0.713 137 K HN 0.225 nan 8.250 nan 0.000 0.442 138 F N 1.591 121.540 119.950 -0.003 0.000 2.113 138 F HA -0.129 4.396 4.527 -0.002 0.000 0.297 138 F C 1.854 177.682 175.800 0.047 0.000 1.103 138 F CA 1.210 59.193 58.000 -0.029 0.000 1.248 138 F CB -0.157 38.751 39.000 -0.154 0.000 0.999 138 F HN -0.103 nan 8.300 nan 0.000 0.475 139 I N 0.971 121.623 120.570 0.137 0.000 2.208 139 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 139 I C 2.560 178.647 176.117 -0.050 0.000 1.097 139 I CA 1.980 63.311 61.300 0.051 0.000 1.363 139 I CB -0.737 37.365 38.000 0.170 0.000 1.051 139 I HN 0.350 nan 8.210 nan 0.000 0.413 140 E N 1.278 121.475 120.200 -0.005 0.000 2.150 140 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 140 E C 1.590 178.164 176.600 -0.042 0.000 0.985 140 E CA 1.253 57.650 56.400 -0.006 0.000 0.814 140 E CB -0.299 29.428 29.700 0.046 0.000 0.752 140 E HN 0.568 nan 8.360 nan 0.000 0.466 141 E N 0.423 120.560 120.200 -0.106 0.000 2.481 141 E HA -0.021 4.329 4.350 -0.001 0.000 0.195 141 E C 1.316 177.804 176.600 -0.188 0.000 1.047 141 E CA 0.909 57.235 56.400 -0.124 0.000 0.867 141 E CB 0.434 30.061 29.700 -0.120 0.000 0.858 141 E HN 0.426 nan 8.360 nan 0.000 0.513 142 S N -0.932 114.607 115.700 -0.268 0.000 2.684 142 S HA 0.235 4.704 4.470 -0.001 0.000 0.268 142 S C 0.284 174.824 174.600 -0.101 0.000 1.075 142 S CA -0.503 57.531 58.200 -0.277 0.000 1.184 142 S CB 0.518 63.319 63.200 -0.665 0.000 1.129 142 S HN -0.022 nan 8.310 nan 0.000 0.630 143 I N 2.451 122.993 120.570 -0.046 0.000 2.545 143 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 143 I C -0.685 175.475 176.117 0.072 0.000 1.040 143 I CA -0.950 60.398 61.300 0.081 0.000 1.068 143 I CB 1.916 39.987 38.000 0.118 0.000 1.251 143 I HN 0.248 nan 8.210 nan 0.000 0.424 144 H N 5.924 124.991 119.070 -0.005 0.000 2.742 144 H HA 0.458 5.013 4.556 -0.001 0.000 0.302 144 H C -1.278 174.017 175.328 -0.054 0.000 1.069 144 H CA -0.257 55.772 56.048 -0.033 0.000 1.446 144 H CB 0.891 30.625 29.762 -0.045 0.000 1.462 144 H HN 0.227 nan 8.280 nan 0.000 0.499 145 V N 6.189 125.788 119.914 -0.526 0.000 2.304 145 V HA 0.134 4.253 4.120 -0.001 0.000 0.278 145 V C 0.005 175.776 176.094 -0.539 0.000 1.018 145 V CA -0.956 61.017 62.300 -0.544 0.000 0.814 145 V CB 0.601 32.131 31.823 -0.488 0.000 1.021 145 V HN 0.750 nan 8.190 nan 0.000 0.440 146 Q N 3.436 122.893 119.800 -0.571 0.000 2.286 146 Q HA 0.584 4.923 4.340 -0.001 0.000 0.267 146 Q C -0.131 175.815 176.000 -0.089 0.000 1.028 146 Q CA 0.389 56.027 55.803 -0.275 0.000 0.901 146 Q CB 1.145 29.820 28.738 -0.106 0.000 1.183 146 Q HN 0.966 nan 8.270 nan 0.000 0.392 147 A N 4.805 127.582 122.820 -0.072 0.000 2.611 147 A HA 0.331 4.650 4.320 -0.001 0.000 0.282 147 A C -0.678 176.812 177.584 -0.157 0.000 1.114 147 A CA -0.674 51.333 52.037 -0.050 0.000 0.800 147 A CB 0.793 19.823 19.000 0.050 0.000 1.325 147 A HN 0.853 nan 8.150 nan 0.000 0.411 148 D N 0.777 120.986 120.400 -0.318 0.000 2.324 148 D HA 0.176 4.816 4.640 -0.001 0.000 0.212 148 D C -0.009 176.118 176.300 -0.289 0.000 0.984 148 D CA 0.847 54.575 54.000 -0.454 0.000 0.885 148 D CB 0.680 40.778 40.800 -1.171 0.000 0.996 148 D HN 0.425 nan 8.370 nan 0.000 0.505 149 L N 0.599 121.681 121.223 -0.234 0.000 2.482 149 L HA 0.417 4.757 4.340 -0.001 0.000 0.263 149 L C -1.875 174.972 176.870 -0.039 0.000 0.957 149 L CA -0.565 54.237 54.840 -0.064 0.000 0.836 149 L CB 2.477 44.580 42.059 0.073 0.000 1.324 149 L HN -0.241 nan 8.230 nan 0.000 0.406 150 I N 5.392 125.939 120.570 -0.038 0.000 2.378 150 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 150 I C -0.524 175.587 176.117 -0.011 0.000 0.992 150 I CA -0.351 60.926 61.300 -0.038 0.000 1.154 150 I CB 1.690 39.607 38.000 -0.138 0.000 1.315 150 I HN 0.438 nan 8.210 nan 0.000 0.448 151 I N 6.528 127.112 120.570 0.022 0.000 2.297 151 I HA 0.119 4.289 4.170 -0.001 0.000 0.291 151 I C -0.771 175.376 176.117 0.050 0.000 1.033 151 I CA -0.599 60.717 61.300 0.026 0.000 1.253 151 I CB 0.519 38.535 38.000 0.025 0.000 1.396 151 I HN 0.468 nan 8.210 nan 0.000 0.476 152 Y N 8.063 128.289 120.300 -0.123 0.000 2.504 152 Y HA 0.309 4.858 4.550 -0.001 0.000 0.351 152 Y C -0.203 175.620 175.900 -0.128 0.000 0.988 152 Y CA -1.339 56.684 58.100 -0.129 0.000 1.239 152 Y CB 0.481 38.847 38.460 -0.156 0.000 1.128 152 Y HN 0.351 nan 8.280 nan 0.000 0.525 153 L N 8.141 129.392 121.223 0.046 0.000 2.448 153 L HA 0.275 4.615 4.340 -0.001 0.000 0.278 153 L C 0.750 177.422 176.870 -0.329 0.000 1.201 153 L CA 0.045 54.782 54.840 -0.171 0.000 1.036 153 L CB -0.184 41.804 42.059 -0.119 0.000 1.325 153 L HN 0.484 nan 8.230 nan 0.000 0.441 154 R N 2.646 122.707 120.500 -0.730 0.000 2.389 154 R HA 0.365 4.705 4.340 -0.001 0.000 0.295 154 R C 0.014 176.142 176.300 -0.288 0.000 1.075 154 R CA 0.094 55.707 56.100 -0.811 0.000 1.005 154 R CB 0.974 30.720 30.300 -0.925 0.000 0.987 154 R HN 0.700 nan 8.270 nan 0.000 0.452 155 T N -0.385 114.097 114.554 -0.120 0.000 2.787 155 T HA 0.371 4.721 4.350 -0.001 0.000 0.297 155 T C -0.619 174.030 174.700 -0.085 0.000 1.221 155 T CA -0.889 61.170 62.100 -0.069 0.000 1.006 155 T CB 1.415 70.260 68.868 -0.039 0.000 1.328 155 T HN 0.500 nan 8.240 nan 0.000 0.509 156 S N 0.368 115.989 115.700 -0.131 0.000 2.541 156 S HA 0.545 5.014 4.470 -0.001 0.000 0.283 156 S C -1.953 172.529 174.600 -0.197 0.000 1.196 156 S CA -1.325 56.719 58.200 -0.260 0.000 1.062 156 S CB 1.082 64.186 63.200 -0.160 0.000 1.009 156 S HN 0.529 nan 8.310 nan 0.000 0.502 157 P HA -0.216 nan 4.420 nan 0.000 0.220 157 P C 0.958 178.266 177.300 0.014 0.000 1.155 157 P CA 1.663 64.713 63.100 -0.084 0.000 0.880 157 P CB 0.032 31.677 31.700 -0.091 0.000 0.790 158 E N -1.023 119.163 120.200 -0.022 0.000 2.047 158 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 158 E C 2.092 178.734 176.600 0.069 0.000 0.987 158 E CA 0.807 57.217 56.400 0.017 0.000 0.799 158 E CB -1.354 28.331 29.700 -0.026 0.000 0.752 158 E HN 0.024 nan 8.360 nan 0.000 0.449 159 V N 1.211 121.141 119.914 0.027 0.000 2.343 159 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 159 V C 2.210 178.339 176.094 0.058 0.000 1.051 159 V CA 1.876 64.196 62.300 0.034 0.000 1.036 159 V CB -0.897 30.928 31.823 0.003 0.000 0.654 159 V HN 0.358 nan 8.190 nan 0.000 0.451 160 A N -0.944 121.913 122.820 0.061 0.000 1.858 160 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 160 A C 2.163 179.813 177.584 0.110 0.000 1.190 160 A CA 2.131 54.214 52.037 0.077 0.000 0.617 160 A CB -0.874 18.175 19.000 0.081 0.000 0.827 160 A HN 0.616 nan 8.150 nan 0.000 0.443 161 Y N 0.798 121.114 120.300 0.027 0.000 2.081 161 Y HA -0.283 4.267 4.550 -0.001 0.000 0.280 161 Y C 2.383 178.296 175.900 0.021 0.000 1.163 161 Y CA 2.465 60.584 58.100 0.032 0.000 1.135 161 Y CB -0.295 38.182 38.460 0.028 0.000 0.970 161 Y HN 0.489 nan 8.280 nan 0.000 0.498 162 E N -0.304 120.039 120.200 0.238 0.000 2.070 162 E HA -0.320 4.030 4.350 -0.001 0.000 0.197 162 E C 2.319 178.929 176.600 0.016 0.000 1.004 162 E CA 1.483 57.960 56.400 0.128 0.000 0.805 162 E CB -0.247 29.517 29.700 0.108 0.000 0.744 162 E HN 0.387 nan 8.360 nan 0.000 0.451 163 R N 0.610 121.120 120.500 0.016 0.000 2.097 163 R HA -0.184 4.155 4.340 -0.001 0.000 0.236 163 R C 2.342 178.619 176.300 -0.039 0.000 1.135 163 R CA 1.598 57.697 56.100 -0.002 0.000 0.934 163 R CB -0.386 29.924 30.300 0.017 0.000 0.846 163 R HN 0.130 nan 8.270 nan 0.000 0.431 164 I N -0.000 120.524 120.570 -0.076 0.000 2.194 164 I HA -0.345 3.824 4.170 -0.001 0.000 0.246 164 I C 2.545 178.568 176.117 -0.157 0.000 1.093 164 I CA 1.478 62.705 61.300 -0.122 0.000 1.355 164 I CB -0.166 37.732 38.000 -0.170 0.000 1.046 164 I HN 0.152 nan 8.210 nan 0.000 0.413 165 R N 0.252 120.630 120.500 -0.204 0.000 2.073 165 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 165 R C 2.406 178.661 176.300 -0.075 0.000 1.134 165 R CA 1.297 57.303 56.100 -0.156 0.000 0.952 165 R CB -0.219 29.998 30.300 -0.138 0.000 0.850 165 R HN 0.343 nan 8.270 nan 0.000 0.433 166 Q N 0.767 120.539 119.800 -0.047 0.000 1.956 166 Q HA -0.164 4.175 4.340 -0.001 0.000 0.208 166 Q C 0.592 176.574 176.000 -0.030 0.000 0.998 166 Q CA 1.347 57.134 55.803 -0.025 0.000 0.855 166 Q CB -0.645 28.086 28.738 -0.012 0.000 0.928 166 Q HN 0.299 nan 8.270 nan 0.000 0.418 167 R N 0.451 120.932 120.500 -0.032 0.000 2.829 167 R HA 0.079 4.418 4.340 -0.001 0.000 0.267 167 R C 0.151 176.430 176.300 -0.034 0.000 0.985 167 R CA 0.281 56.364 56.100 -0.028 0.000 1.128 167 R CB -0.047 30.237 30.300 -0.026 0.000 1.010 167 R HN 0.353 nan 8.270 nan 0.000 0.449 168 A N 1.927 124.730 122.820 -0.027 0.000 2.558 168 A HA 0.054 4.374 4.320 -0.001 0.000 0.262 168 A C 0.796 178.356 177.584 -0.041 0.000 1.049 168 A CA 0.829 52.848 52.037 -0.029 0.000 0.804 168 A CB -0.422 18.565 19.000 -0.022 0.000 0.957 168 A HN 0.787 nan 8.150 nan 0.000 0.520 169 R N 3.015 123.486 120.500 -0.048 0.000 2.486 169 R HA 0.303 4.642 4.340 -0.001 0.000 0.304 169 R C 0.498 176.762 176.300 -0.060 0.000 0.913 169 R CA 1.119 57.182 56.100 -0.062 0.000 1.124 169 R CB -1.049 29.217 30.300 -0.057 0.000 0.891 169 R HN 1.010 nan 8.270 nan 0.000 0.410 170 S N 1.360 117.013 115.700 -0.078 0.000 2.702 170 S HA 0.356 4.826 4.470 -0.001 0.000 0.272 170 S C 0.779 175.312 174.600 -0.112 0.000 1.068 170 S CA -0.204 57.953 58.200 -0.072 0.000 0.964 170 S CB 0.795 63.963 63.200 -0.054 0.000 1.307 170 S HN 0.784 nan 8.310 nan 0.000 0.567 171 E N 1.580 121.707 120.200 -0.122 0.000 2.170 171 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 171 E C 1.619 177.908 176.600 -0.519 0.000 0.981 171 E CA 0.717 57.000 56.400 -0.195 0.000 0.830 171 E CB -0.141 29.537 29.700 -0.037 0.000 0.775 171 E HN 0.725 nan 8.360 nan 0.000 0.470 172 E N 1.344 121.243 120.200 -0.501 0.000 2.515 172 E HA -0.121 4.229 4.350 -0.001 0.000 0.201 172 E C 1.480 177.847 176.600 -0.389 0.000 1.071 172 E CA 0.837 56.857 56.400 -0.633 0.000 0.880 172 E CB -0.078 29.496 29.700 -0.210 0.000 0.828 172 E HN 0.198 nan 8.360 nan 0.000 0.540 173 S N 0.891 116.410 115.700 -0.302 0.000 2.361 173 S HA -0.261 4.208 4.470 -0.001 0.000 0.214 173 S C 2.176 176.646 174.600 -0.217 0.000 1.034 173 S CA 1.136 59.206 58.200 -0.218 0.000 1.025 173 S CB -0.965 62.139 63.200 -0.160 0.000 0.996 173 S HN 0.546 nan 8.310 nan 0.000 0.422 174 C N 2.618 121.794 119.300 -0.207 0.000 2.397 174 C HA 0.050 4.509 4.460 -0.001 0.000 0.286 174 C C 1.507 176.436 174.990 -0.101 0.000 1.308 174 C CA 0.385 59.323 59.018 -0.133 0.000 1.805 174 C CB -2.127 25.545 27.740 -0.114 0.000 1.952 174 C HN 0.632 nan 8.230 nan 0.000 0.518 175 V N 0.957 120.772 119.914 -0.164 0.000 2.681 175 V HA 0.201 4.321 4.120 -0.001 0.000 0.306 175 V C -2.044 174.115 176.094 0.108 0.000 1.077 175 V CA -1.198 61.062 62.300 -0.066 0.000 1.224 175 V CB -0.436 31.372 31.823 -0.025 0.000 0.879 175 V HN 0.270 nan 8.190 nan 0.000 0.494 176 P HA 0.280 nan 4.420 nan 0.000 0.276 176 P C 0.554 178.051 177.300 0.329 0.000 1.244 176 P CA -0.698 62.553 63.100 0.251 0.000 0.801 176 P CB 1.059 32.858 31.700 0.165 0.000 1.006 177 L N 2.518 123.879 121.223 0.229 0.000 2.127 177 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 177 L C 2.220 179.173 176.870 0.138 0.000 1.089 177 L CA 2.027 56.938 54.840 0.118 0.000 0.757 177 L CB -1.038 40.869 42.059 -0.253 0.000 0.899 177 L HN 0.338 nan 8.230 nan 0.000 0.434 178 K N -1.498 118.978 120.400 0.128 0.000 2.044 178 K HA -0.322 3.998 4.320 -0.001 0.000 0.210 178 K C 2.208 178.923 176.600 0.193 0.000 1.049 178 K CA 2.226 58.592 56.287 0.132 0.000 0.927 178 K CB -0.711 31.860 32.500 0.118 0.000 0.713 178 K HN 0.434 nan 8.250 nan 0.000 0.443 179 Y N 1.139 121.511 120.300 0.120 0.000 2.128 179 Y HA -0.171 4.378 4.550 -0.001 0.000 0.284 179 Y C 1.725 177.717 175.900 0.153 0.000 1.154 179 Y CA 1.898 60.084 58.100 0.143 0.000 1.149 179 Y CB -0.153 38.415 38.460 0.180 0.000 0.976 179 Y HN 0.036 nan 8.280 nan 0.000 0.505 180 L N -0.360 121.026 121.223 0.271 0.000 2.191 180 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 180 L C 2.422 179.366 176.870 0.123 0.000 1.103 180 L CA 1.308 56.259 54.840 0.185 0.000 0.769 180 L CB -0.516 41.691 42.059 0.245 0.000 0.908 180 L HN 0.304 nan 8.230 nan 0.000 0.438 181 Q N -0.018 119.849 119.800 0.112 0.000 2.016 181 Q HA -0.207 4.133 4.340 -0.001 0.000 0.200 181 Q C 2.125 178.186 176.000 0.102 0.000 0.978 181 Q CA 1.562 57.430 55.803 0.108 0.000 0.833 181 Q CB 0.055 28.839 28.738 0.077 0.000 0.895 181 Q HN 0.458 nan 8.270 nan 0.000 0.427 182 E N 0.354 120.577 120.200 0.037 0.000 2.049 182 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 182 E C 1.998 178.563 176.600 -0.059 0.000 1.007 182 E CA 1.188 57.577 56.400 -0.019 0.000 0.809 182 E CB -0.169 29.497 29.700 -0.057 0.000 0.749 182 E HN 0.300 nan 8.360 nan 0.000 0.450 183 L N 0.097 121.247 121.223 -0.123 0.000 2.083 183 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 183 L C 2.619 179.550 176.870 0.101 0.000 1.083 183 L CA 1.422 56.195 54.840 -0.111 0.000 0.752 183 L CB -0.397 41.550 42.059 -0.187 0.000 0.899 183 L HN 0.264 nan 8.230 nan 0.000 0.433 184 H N 0.034 119.127 119.070 0.038 0.000 2.293 184 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 184 H C 2.157 177.544 175.328 0.098 0.000 1.082 184 H CA 1.751 57.846 56.048 0.078 0.000 1.308 184 H CB 0.167 29.960 29.762 0.052 0.000 1.375 184 H HN 0.116 nan 8.280 nan 0.000 0.495 185 E N 0.475 120.662 120.200 -0.022 0.000 2.118 185 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 185 E C 2.565 179.120 176.600 -0.076 0.000 0.992 185 E CA 0.917 57.275 56.400 -0.071 0.000 0.804 185 E CB -0.322 29.395 29.700 0.030 0.000 0.741 185 E HN 0.543 nan 8.360 nan 0.000 0.458 186 L N -0.315 120.881 121.223 -0.046 0.000 2.093 186 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 186 L C 2.325 179.166 176.870 -0.048 0.000 1.085 186 L CA 1.096 55.897 54.840 -0.064 0.000 0.755 186 L CB -0.315 41.671 42.059 -0.122 0.000 0.904 186 L HN 0.167 nan 8.230 nan 0.000 0.435 187 H N -0.656 118.359 119.070 -0.092 0.000 2.389 187 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 187 H C 2.259 177.428 175.328 -0.265 0.000 1.081 187 H CA 1.179 57.159 56.048 -0.114 0.000 1.345 187 H CB 0.210 29.860 29.762 -0.188 0.000 1.393 187 H HN 0.189 nan 8.280 nan 0.000 0.520 188 E N 0.524 120.627 120.200 -0.162 0.000 2.077 188 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 188 E C 1.624 178.029 176.600 -0.324 0.000 0.989 188 E CA 1.045 57.270 56.400 -0.291 0.000 0.800 188 E CB -0.115 29.343 29.700 -0.403 0.000 0.746 188 E HN 0.564 nan 8.360 nan 0.000 0.452 189 D N -0.139 120.164 120.400 -0.161 0.000 2.117 189 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 189 D C 1.682 177.980 176.300 -0.004 0.000 0.987 189 D CA 0.786 54.760 54.000 -0.043 0.000 0.829 189 D CB -0.356 40.444 40.800 0.001 0.000 0.961 189 D HN 0.274 nan 8.370 nan 0.000 0.460 190 W N 1.210 122.367 121.300 -0.238 0.000 2.443 190 W HA 0.042 4.702 4.660 -0.001 0.000 0.296 190 W C 1.711 178.084 176.519 -0.243 0.000 1.202 190 W CA 0.833 58.014 57.345 -0.273 0.000 1.312 190 W CB -0.456 28.829 29.460 -0.292 0.000 1.120 190 W HN -0.106 nan 8.180 nan 0.000 0.536 191 L N -0.139 120.811 121.223 -0.456 0.000 2.515 191 L HA 0.009 4.348 4.340 -0.001 0.000 0.223 191 L C 1.734 178.431 176.870 -0.289 0.000 1.079 191 L CA 0.017 54.486 54.840 -0.618 0.000 0.857 191 L CB -0.134 41.381 42.059 -0.906 0.000 1.050 191 L HN -0.061 nan 8.230 nan 0.000 0.476 192 I N -1.666 118.775 120.570 -0.215 0.000 3.673 192 I HA 0.044 4.213 4.170 -0.001 0.000 0.281 192 I C 1.203 177.329 176.117 0.014 0.000 1.182 192 I CA 0.636 61.865 61.300 -0.118 0.000 1.391 192 I CB -0.623 37.270 38.000 -0.179 0.000 1.383 192 I HN 0.128 nan 8.210 nan 0.000 0.456 193 H N 2.412 121.458 119.070 -0.040 0.000 2.727 193 H HA 0.412 4.967 4.556 -0.001 0.000 0.312 193 H C 0.339 175.643 175.328 -0.040 0.000 1.204 193 H CA -0.415 55.614 56.048 -0.032 0.000 1.122 193 H CB -0.691 29.057 29.762 -0.023 0.000 1.453 193 H HN 0.264 nan 8.280 nan 0.000 0.514 201 K N 1.371 121.742 120.400 -0.047 0.000 2.350 201 K HA 0.520 4.839 4.320 -0.001 0.000 0.279 201 K C -0.422 176.146 176.600 -0.055 0.000 1.027 201 K CA -0.089 56.178 56.287 -0.033 0.000 0.969 201 K CB 0.993 33.500 32.500 0.011 0.000 0.954 201 K HN 0.673 nan 8.250 nan 0.000 0.474 202 V N 3.997 123.873 119.914 -0.064 0.000 2.417 202 V HA 0.242 4.361 4.120 -0.001 0.000 0.291 202 V C -0.321 175.762 176.094 -0.019 0.000 1.024 202 V CA -0.969 61.287 62.300 -0.073 0.000 0.861 202 V CB 1.439 33.182 31.823 -0.134 0.000 0.985 202 V HN 0.505 nan 8.190 nan 0.000 0.436 203 L N 6.105 127.331 121.223 0.005 0.000 2.283 203 L HA 0.483 4.823 4.340 -0.001 0.000 0.281 203 L C -0.176 176.705 176.870 0.017 0.000 1.033 203 L CA 0.129 54.982 54.840 0.022 0.000 0.848 203 L CB 1.477 43.564 42.059 0.047 0.000 1.226 203 L HN 0.511 nan 8.230 nan 0.000 0.429 204 V N 5.674 125.589 119.914 0.001 0.000 2.530 204 V HA 0.328 4.447 4.120 -0.001 0.000 0.282 204 V C 0.239 176.285 176.094 -0.080 0.000 1.048 204 V CA -0.432 61.839 62.300 -0.048 0.000 0.997 204 V CB 1.019 32.803 31.823 -0.065 0.000 0.987 204 V HN 0.461 nan 8.190 nan 0.000 0.477 205 L N 3.337 124.477 121.223 -0.138 0.000 2.365 205 L HA 0.527 4.867 4.340 -0.001 0.000 0.273 205 L C -0.497 176.280 176.870 -0.155 0.000 1.000 205 L CA -0.711 54.062 54.840 -0.111 0.000 0.819 205 L CB 2.090 44.089 42.059 -0.099 0.000 1.284 205 L HN 0.524 nan 8.230 nan 0.000 0.418 206 D N 2.682 123.023 120.400 -0.099 0.000 2.352 206 D HA 0.287 4.926 4.640 -0.001 0.000 0.245 206 D C 0.211 176.473 176.300 -0.065 0.000 1.224 206 D CA -0.090 53.854 54.000 -0.095 0.000 0.879 206 D CB 1.595 42.359 40.800 -0.060 0.000 1.057 206 D HN 0.586 nan 8.370 nan 0.000 0.491 207 A N 4.156 126.927 122.820 -0.082 0.000 3.258 207 A HA 0.328 4.647 4.320 -0.001 0.000 0.275 207 A C -0.349 177.223 177.584 -0.020 0.000 1.452 207 A CA -0.525 51.487 52.037 -0.042 0.000 1.120 207 A CB -0.113 18.853 19.000 -0.057 0.000 1.107 207 A HN 0.481 nan 8.150 nan 0.000 0.651 208 D N 0.000 120.391 120.400 -0.015 0.000 6.856 208 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 208 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 208 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683