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 3a5w_1_G DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAXXA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.231 177.300 -0.115 0.000 1.155 2 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 2 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 3 G N -0.857 107.865 108.800 -0.130 0.000 2.673 3 G HA2 0.536 4.497 3.960 0.002 0.000 0.292 3 G HA3 0.536 4.497 3.960 0.002 0.000 0.292 3 G C -1.664 173.180 174.900 -0.092 0.000 1.450 3 G CA -0.303 44.724 45.100 -0.122 0.000 0.837 3 G HN 0.425 nan 8.290 nan 0.000 0.505 4 S N -0.513 115.154 115.700 -0.054 0.000 2.480 4 S HA 0.732 5.203 4.470 0.002 0.000 0.286 4 S C 0.142 174.745 174.600 0.004 0.000 1.180 4 S CA -0.661 57.523 58.200 -0.027 0.000 1.075 4 S CB 0.075 63.263 63.200 -0.020 0.000 0.996 4 S HN 0.847 nan 8.310 nan 0.000 0.487 5 I N 2.211 122.798 120.570 0.028 0.000 3.002 5 I HA 0.758 4.929 4.170 0.002 0.000 0.310 5 I C -2.731 173.441 176.117 0.092 0.000 1.087 5 I CA -2.877 58.486 61.300 0.106 0.000 1.017 5 I CB 1.252 39.344 38.000 0.152 0.000 1.226 5 I HN 0.343 nan 8.210 nan 0.000 0.443 6 P HA 0.480 nan 4.420 nan 0.000 0.274 6 P C -1.214 176.162 177.300 0.126 0.000 1.256 6 P CA -0.355 62.787 63.100 0.069 0.000 0.795 6 P CB 0.582 32.290 31.700 0.014 0.000 1.038 7 L N 0.241 121.513 121.223 0.083 0.000 2.370 7 L HA 0.467 4.808 4.340 0.002 0.000 0.266 7 L C 0.277 177.194 176.870 0.078 0.000 1.002 7 L CA -1.198 53.692 54.840 0.084 0.000 0.818 7 L CB 1.401 43.489 42.059 0.048 0.000 1.325 7 L HN 0.256 nan 8.230 nan 0.000 0.418 8 I N 2.418 123.034 120.570 0.076 0.000 2.906 8 I HA -0.094 4.078 4.170 0.002 0.000 0.301 8 I C 1.355 177.491 176.117 0.031 0.000 1.221 8 I CA 1.367 62.700 61.300 0.055 0.000 1.435 8 I CB 0.033 38.061 38.000 0.045 0.000 1.345 8 I HN 1.024 nan 8.210 nan 0.000 0.558 9 G N 4.386 113.196 108.800 0.018 0.000 2.159 9 G HA2 -0.232 3.729 3.960 0.002 0.000 0.256 9 G HA3 -0.232 3.729 3.960 0.002 0.000 0.256 9 G C 0.118 175.022 174.900 0.005 0.000 0.977 9 G CA -0.185 44.916 45.100 0.003 0.000 0.652 9 G HN 0.692 nan 8.290 nan 0.000 0.531 10 E N -0.085 120.124 120.200 0.015 0.000 2.318 10 E HA 0.450 4.801 4.350 0.002 0.000 0.265 10 E C 0.620 177.229 176.600 0.014 0.000 1.069 10 E CA -0.941 55.464 56.400 0.009 0.000 0.893 10 E CB 0.996 30.698 29.700 0.003 0.000 1.076 10 E HN 0.168 nan 8.360 nan 0.000 0.414 11 R N 1.393 121.901 120.500 0.015 0.000 2.537 11 R HA 0.046 4.387 4.340 0.002 0.000 0.280 11 R C -0.379 175.957 176.300 0.059 0.000 1.058 11 R CA -0.149 55.977 56.100 0.042 0.000 1.057 11 R CB 0.226 30.549 30.300 0.037 0.000 0.973 11 R HN 0.430 nan 8.270 nan 0.000 0.438 12 F N 6.236 126.170 119.950 -0.028 0.000 2.612 12 F HA 0.043 4.571 4.527 0.002 0.000 0.389 12 F C -1.532 174.258 175.800 -0.016 0.000 1.055 12 F CA -1.119 56.863 58.000 -0.030 0.000 1.232 12 F CB 0.315 39.323 39.000 0.013 0.000 1.044 12 F HN 0.447 nan 8.300 nan 0.000 0.560 13 P HA -0.185 nan 4.420 nan 0.000 0.255 13 P C -0.768 176.496 177.300 -0.061 0.000 1.141 13 P CA 0.566 63.478 63.100 -0.314 0.000 0.767 13 P CB 0.177 31.587 31.700 -0.483 0.000 0.726 14 E N 3.880 124.093 120.200 0.022 0.000 2.414 14 E HA 0.285 4.636 4.350 0.002 0.000 0.263 14 E C -0.368 176.262 176.600 0.050 0.000 1.000 14 E CA 0.214 56.659 56.400 0.075 0.000 0.914 14 E CB 0.213 29.944 29.700 0.050 0.000 0.948 14 E HN 0.332 nan 8.360 nan 0.000 0.444 15 M N 3.294 122.940 119.600 0.078 0.000 2.342 15 M HA 0.124 4.605 4.480 0.002 0.000 0.276 15 M C -1.801 174.533 176.300 0.056 0.000 1.054 15 M CA -0.425 54.914 55.300 0.064 0.000 0.930 15 M CB 1.639 34.305 32.600 0.110 0.000 1.929 15 M HN 0.469 nan 8.290 nan 0.000 0.492 16 E N 3.403 123.619 120.200 0.027 0.000 2.227 16 E HA 0.620 4.971 4.350 0.002 0.000 0.282 16 E C -0.968 175.635 176.600 0.004 0.000 1.015 16 E CA -0.249 56.157 56.400 0.010 0.000 0.823 16 E CB 2.105 31.807 29.700 0.003 0.000 1.081 16 E HN 0.527 nan 8.360 nan 0.000 0.396 17 V N -0.232 119.676 119.914 -0.010 0.000 2.971 17 V HA 0.489 4.610 4.120 0.002 0.000 0.309 17 V C -0.191 175.884 176.094 -0.031 0.000 1.130 17 V CA -0.964 61.327 62.300 -0.014 0.000 0.964 17 V CB 1.908 33.728 31.823 -0.006 0.000 1.029 17 V HN 0.482 nan 8.190 nan 0.000 0.427 18 T N 3.528 118.065 114.554 -0.028 0.000 2.729 18 T HA 0.562 4.913 4.350 0.002 0.000 0.296 18 T C 0.481 175.164 174.700 -0.027 0.000 0.928 18 T CA 0.404 62.482 62.100 -0.037 0.000 1.045 18 T CB 0.530 69.369 68.868 -0.048 0.000 0.902 18 T HN 1.244 nan 8.240 nan 0.000 0.500 19 T N -0.689 113.848 114.554 -0.029 0.000 2.922 19 T HA 0.371 4.723 4.350 0.002 0.000 0.281 19 T C 0.714 175.422 174.700 0.013 0.000 1.005 19 T CA -0.827 61.267 62.100 -0.010 0.000 0.982 19 T CB 1.198 70.036 68.868 -0.050 0.000 1.158 19 T HN 0.427 nan 8.240 nan 0.000 0.566 20 D N -1.743 118.683 120.400 0.042 0.000 2.340 20 D HA -0.001 4.640 4.640 0.002 0.000 0.220 20 D C 1.083 177.509 176.300 0.210 0.000 1.039 20 D CA 0.445 54.495 54.000 0.083 0.000 0.866 20 D CB -0.660 40.206 40.800 0.111 0.000 0.913 20 D HN 0.832 nan 8.370 nan 0.000 0.523 21 H N -0.437 118.624 119.070 -0.014 0.000 2.575 21 H HA 0.415 4.972 4.556 0.002 0.000 0.267 21 H C 0.865 176.171 175.328 -0.037 0.000 0.966 21 H CA -0.075 55.961 56.048 -0.020 0.000 1.165 21 H CB 0.872 30.626 29.762 -0.013 0.000 1.433 21 H HN 0.294 nan 8.280 nan 0.000 0.544 22 G N 0.467 109.304 108.800 0.060 0.000 2.381 22 G HA2 -0.152 3.809 3.960 0.002 0.000 0.672 22 G HA3 -0.152 3.809 3.960 0.002 0.000 0.672 22 G C -1.067 173.814 174.900 -0.032 0.000 1.324 22 G CA -0.784 44.318 45.100 0.003 0.000 0.975 22 G HN 0.049 nan 8.290 nan 0.000 0.593 23 V N 0.707 120.600 119.914 -0.035 0.000 2.572 23 V HA 0.509 4.631 4.120 0.002 0.000 0.291 23 V C 0.991 177.038 176.094 -0.077 0.000 1.039 23 V CA 1.072 63.344 62.300 -0.047 0.000 1.055 23 V CB 0.379 32.184 31.823 -0.029 0.000 0.969 23 V HN 1.223 nan 8.190 nan 0.000 0.482 24 I N 1.686 122.193 120.570 -0.105 0.000 2.894 24 I HA 0.690 4.861 4.170 0.002 0.000 0.302 24 I C -0.820 175.244 176.117 -0.088 0.000 1.188 24 I CA -1.008 60.197 61.300 -0.157 0.000 1.014 24 I CB 2.180 39.923 38.000 -0.427 0.000 1.242 24 I HN 0.451 nan 8.210 nan 0.000 0.430 25 K N 4.608 124.979 120.400 -0.048 0.000 2.182 25 K HA 0.712 5.033 4.320 0.002 0.000 0.262 25 K C -1.724 174.884 176.600 0.014 0.000 0.957 25 K CA -0.685 55.602 56.287 -0.000 0.000 0.842 25 K CB 1.526 34.039 32.500 0.021 0.000 1.099 25 K HN 0.751 nan 8.250 nan 0.000 0.438 26 L N 5.676 126.930 121.223 0.051 0.000 2.346 26 L HA 0.437 4.778 4.340 0.002 0.000 0.274 26 L C -1.664 175.338 176.870 0.220 0.000 1.007 26 L CA -2.102 52.780 54.840 0.071 0.000 0.818 26 L CB 2.230 44.331 42.059 0.070 0.000 1.284 26 L HN 0.605 nan 8.230 nan 0.000 0.424 27 P HA -0.003 nan 4.420 nan 0.000 0.245 27 P C 0.151 177.540 177.300 0.148 0.000 1.212 27 P CA 0.319 63.533 63.100 0.191 0.000 0.774 27 P CB 0.286 32.168 31.700 0.302 0.000 0.999 28 D N -0.613 119.848 120.400 0.102 0.000 2.178 28 D HA -0.193 4.448 4.640 0.002 0.000 0.201 28 D C 1.828 178.137 176.300 0.015 0.000 0.980 28 D CA 1.210 55.247 54.000 0.062 0.000 0.842 28 D CB -1.188 39.638 40.800 0.044 0.000 0.948 28 D HN 0.363 nan 8.370 nan 0.000 0.472 29 H N -1.098 117.893 119.070 -0.132 0.000 2.422 29 H HA -0.159 4.398 4.556 0.002 0.000 0.298 29 H C 1.249 176.336 175.328 -0.402 0.000 1.098 29 H CA 1.670 57.535 56.048 -0.305 0.000 1.315 29 H CB -0.024 29.462 29.762 -0.461 0.000 1.382 29 H HN 0.226 nan 8.280 nan 0.000 0.523 30 Y N -1.675 118.594 120.300 -0.051 0.000 2.441 30 Y HA 0.015 4.566 4.550 0.002 0.000 0.288 30 Y C 2.565 178.478 175.900 0.022 0.000 1.118 30 Y CA 0.625 58.710 58.100 -0.024 0.000 1.215 30 Y CB -0.095 38.380 38.460 0.024 0.000 1.118 30 Y HN 0.019 nan 8.280 nan 0.000 0.547 31 V N -0.454 119.566 119.914 0.176 0.000 2.231 31 V HA -0.354 3.767 4.120 0.002 0.000 0.248 31 V C 2.275 178.393 176.094 0.041 0.000 1.054 31 V CA 2.211 64.574 62.300 0.105 0.000 1.015 31 V CB -1.172 30.702 31.823 0.085 0.000 0.638 31 V HN 0.363 nan 8.190 nan 0.000 0.444 32 S N -0.140 115.555 115.700 -0.008 0.000 2.406 32 S HA -0.390 4.081 4.470 0.002 0.000 0.242 32 S C 1.758 176.335 174.600 -0.038 0.000 1.079 32 S CA 2.407 60.580 58.200 -0.044 0.000 1.133 32 S CB -0.519 62.615 63.200 -0.110 0.000 1.005 32 S HN 0.804 nan 8.310 nan 0.000 0.443 33 Q N 0.131 119.900 119.800 -0.052 0.000 2.415 33 Q HA 0.313 4.654 4.340 0.002 0.000 0.206 33 Q C 1.251 177.283 176.000 0.053 0.000 0.946 33 Q CA 0.311 56.103 55.803 -0.018 0.000 0.951 33 Q CB -0.062 28.646 28.738 -0.050 0.000 1.026 33 Q HN 0.612 nan 8.270 nan 0.000 0.510 34 G N 1.955 110.800 108.800 0.074 0.000 2.321 34 G HA2 -0.284 3.678 3.960 0.002 0.000 0.287 34 G HA3 -0.284 3.678 3.960 0.002 0.000 0.287 34 G C -0.143 174.871 174.900 0.190 0.000 1.018 34 G CA 0.308 45.478 45.100 0.117 0.000 0.855 34 G HN 0.112 nan 8.290 nan 0.000 0.507 35 K N -1.010 119.527 120.400 0.229 0.000 2.118 35 K HA 0.376 4.698 4.320 0.002 0.000 0.267 35 K C 0.214 177.057 176.600 0.405 0.000 0.991 35 K CA -0.681 55.800 56.287 0.323 0.000 0.916 35 K CB 0.968 33.683 32.500 0.358 0.000 1.041 35 K HN 0.183 nan 8.250 nan 0.000 0.455 36 W N 2.589 123.958 121.300 0.115 0.000 2.129 36 W HA 0.261 4.922 4.660 0.002 0.000 0.349 36 W C 0.382 176.939 176.519 0.064 0.000 1.279 36 W CA -0.197 57.180 57.345 0.052 0.000 1.306 36 W CB 0.120 29.581 29.460 0.001 0.000 1.140 36 W HN 0.452 nan 8.180 nan 0.000 0.613 37 F N -0.810 119.116 119.950 -0.040 0.000 2.588 37 F HA 0.734 5.262 4.527 0.002 0.000 0.310 37 F C -1.246 174.449 175.800 -0.175 0.000 1.082 37 F CA -1.732 56.098 58.000 -0.284 0.000 0.929 37 F CB 0.680 39.184 39.000 -0.828 0.000 1.254 37 F HN -0.080 nan 8.300 nan 0.000 0.455 38 V N 4.413 124.282 119.914 -0.075 0.000 2.318 38 V HA 0.260 4.382 4.120 0.002 0.000 0.271 38 V C -0.076 176.012 176.094 -0.009 0.000 1.030 38 V CA -0.569 61.680 62.300 -0.085 0.000 0.844 38 V CB 1.019 32.761 31.823 -0.135 0.000 1.015 38 V HN 0.844 nan 8.190 nan 0.000 0.460 39 L N 7.623 128.892 121.223 0.077 0.000 2.369 39 L HA 0.525 4.867 4.340 0.002 0.000 0.279 39 L C -0.481 176.487 176.870 0.164 0.000 1.108 39 L CA -0.024 54.877 54.840 0.102 0.000 0.852 39 L CB 0.015 42.191 42.059 0.195 0.000 1.169 39 L HN 0.697 nan 8.230 nan 0.000 0.452 40 F N 2.796 122.686 119.950 -0.099 0.000 2.577 40 F HA 0.832 5.360 4.527 0.002 0.000 0.318 40 F C -0.407 175.410 175.800 0.029 0.000 1.065 40 F CA -0.728 57.218 58.000 -0.090 0.000 0.929 40 F CB 1.469 40.288 39.000 -0.300 0.000 1.237 40 F HN 0.373 nan 8.300 nan 0.000 0.468 41 S N 0.963 116.764 115.700 0.169 0.000 2.634 41 S HA 0.768 5.240 4.470 0.002 0.000 0.296 41 S C -1.506 173.287 174.600 0.321 0.000 1.104 41 S CA -0.510 57.779 58.200 0.149 0.000 0.920 41 S CB 1.819 65.096 63.200 0.129 0.000 1.111 41 S HN 1.278 nan 8.310 nan 0.000 0.493 42 H N -0.912 118.272 119.070 0.191 0.000 3.029 42 H HA 0.434 4.991 4.556 0.002 0.000 0.358 42 H C -3.036 172.380 175.328 0.147 0.000 1.129 42 H CA -1.694 54.486 56.048 0.219 0.000 1.230 42 H CB 1.083 31.060 29.762 0.358 0.000 1.827 42 H HN 0.410 nan 8.280 nan 0.000 0.530 43 P HA 0.016 nan 4.420 nan 0.000 0.217 43 P C 0.154 177.495 177.300 0.069 0.000 1.150 43 P CA 1.677 64.847 63.100 0.116 0.000 0.832 43 P CB 0.413 32.169 31.700 0.093 0.000 0.787 44 A N -0.967 121.891 122.820 0.063 0.000 2.582 44 A HA 0.397 4.718 4.320 0.002 0.000 0.297 44 A C -1.402 176.040 177.584 -0.237 0.000 1.059 44 A CA -0.692 51.319 52.037 -0.044 0.000 0.705 44 A CB 0.485 19.408 19.000 -0.129 0.000 1.279 44 A HN -0.187 nan 8.150 nan 0.000 0.404 45 D N 0.422 120.538 120.400 -0.474 0.000 2.449 45 D HA 0.411 5.052 4.640 0.002 0.000 0.236 45 D C 0.399 176.058 176.300 -1.069 0.000 1.149 45 D CA 0.997 54.170 54.000 -1.377 0.000 0.878 45 D CB -0.243 40.129 40.800 -0.714 0.000 1.198 45 D HN 0.596 nan 8.370 nan 0.000 0.446 46 F N -1.758 117.206 119.950 -1.644 0.000 3.043 46 F HA -0.260 4.268 4.527 0.002 0.000 0.290 46 F C 0.488 176.010 175.800 -0.462 0.000 0.844 46 F CA 0.653 58.183 58.000 -0.784 0.000 1.184 46 F CB -1.913 36.775 39.000 -0.520 0.000 1.246 46 F HN 0.324 nan 8.300 nan 0.000 0.536 47 T N -2.826 111.545 114.554 -0.305 0.000 2.876 47 T HA 0.564 4.915 4.350 0.002 0.000 0.289 47 T C -1.486 173.218 174.700 0.007 0.000 1.014 47 T CA -1.664 60.364 62.100 -0.120 0.000 0.986 47 T CB 2.977 71.777 68.868 -0.113 0.000 1.021 47 T HN -0.205 nan 8.240 nan 0.000 0.458 48 P HA -0.005 nan 4.420 nan 0.000 0.217 48 P C 1.708 179.086 177.300 0.130 0.000 1.154 48 P CA 0.476 63.628 63.100 0.087 0.000 0.841 48 P CB -0.104 31.632 31.700 0.059 0.000 0.788 49 V N 0.480 120.463 119.914 0.116 0.000 2.343 49 V HA -0.242 3.879 4.120 0.002 0.000 0.247 49 V C 2.849 179.063 176.094 0.201 0.000 1.051 49 V CA 2.046 64.428 62.300 0.137 0.000 1.036 49 V CB -1.675 30.220 31.823 0.119 0.000 0.654 49 V HN 0.156 nan 8.190 nan 0.000 0.451 50 C N -0.316 119.129 119.300 0.241 0.000 2.422 50 C HA -0.135 4.326 4.460 0.002 0.000 0.279 50 C C 2.959 178.227 174.990 0.464 0.000 1.305 50 C CA 1.510 60.744 59.018 0.361 0.000 1.757 50 C CB -1.312 26.600 27.740 0.286 0.000 1.962 50 C HN 0.616 nan 8.230 nan 0.000 0.499 51 T N 1.058 115.857 114.554 0.410 0.000 2.777 51 T HA -0.161 4.190 4.350 0.002 0.000 0.266 51 T C 2.042 176.881 174.700 0.232 0.000 1.040 51 T CA 2.215 64.503 62.100 0.314 0.000 1.141 51 T CB -0.632 68.428 68.868 0.320 0.000 0.868 51 T HN 0.817 nan 8.240 nan 0.000 0.444 52 T N 1.082 115.763 114.554 0.211 0.000 2.737 52 T HA -0.164 4.187 4.350 0.002 0.000 0.269 52 T C 1.728 176.515 174.700 0.146 0.000 1.040 52 T CA 1.524 63.719 62.100 0.158 0.000 1.142 52 T CB -0.396 68.543 68.868 0.119 0.000 0.861 52 T HN 0.478 nan 8.240 nan 0.000 0.456 53 E N -0.279 120.040 120.200 0.197 0.000 2.112 53 E HA 0.101 4.452 4.350 0.002 0.000 0.190 53 E C 1.811 178.573 176.600 0.271 0.000 0.979 53 E CA 0.619 57.114 56.400 0.159 0.000 0.814 53 E CB -0.186 29.644 29.700 0.216 0.000 0.762 53 E HN 0.510 nan 8.360 nan 0.000 0.460 54 F N 0.578 120.646 119.950 0.196 0.000 2.102 54 F HA -0.209 4.319 4.527 0.002 0.000 0.298 54 F C 2.300 178.200 175.800 0.168 0.000 1.105 54 F CA 0.844 58.967 58.000 0.205 0.000 1.239 54 F CB -0.551 38.358 39.000 -0.151 0.000 0.991 54 F HN -0.133 nan 8.300 nan 0.000 0.474 55 V N -1.080 118.971 119.914 0.227 0.000 2.332 55 V HA -0.330 3.791 4.120 0.002 0.000 0.248 55 V C 2.531 178.694 176.094 0.116 0.000 1.055 55 V CA 2.127 64.509 62.300 0.137 0.000 1.038 55 V CB -1.050 30.835 31.823 0.104 0.000 0.651 55 V HN 0.433 nan 8.190 nan 0.000 0.450 56 S N -0.745 114.995 115.700 0.067 0.000 2.368 56 S HA -0.164 4.307 4.470 0.002 0.000 0.224 56 S C 1.896 176.457 174.600 -0.065 0.000 1.029 56 S CA 1.561 59.736 58.200 -0.040 0.000 0.988 56 S CB -0.445 62.670 63.200 -0.142 0.000 0.838 56 S HN 0.506 nan 8.310 nan 0.000 0.462 57 F N 1.891 121.800 119.950 -0.068 0.000 2.102 57 F HA -0.022 4.506 4.527 0.002 0.000 0.298 57 F C 2.711 178.607 175.800 0.159 0.000 1.105 57 F CA 1.086 59.027 58.000 -0.097 0.000 1.239 57 F CB -0.675 38.040 39.000 -0.475 0.000 0.991 57 F HN 0.303 nan 8.300 nan 0.000 0.474 58 A N 0.158 123.243 122.820 0.442 0.000 1.940 58 A HA -0.183 4.138 4.320 0.002 0.000 0.219 58 A C 2.240 179.970 177.584 0.243 0.000 1.176 58 A CA 1.346 53.587 52.037 0.340 0.000 0.631 58 A CB -0.474 18.632 19.000 0.176 0.000 0.814 58 A HN 0.197 nan 8.150 nan 0.000 0.446 59 R N -0.419 120.182 120.500 0.169 0.000 2.148 59 R HA -0.021 4.320 4.340 0.002 0.000 0.227 59 R C 1.210 177.594 176.300 0.140 0.000 1.103 59 R CA 1.135 57.308 56.100 0.121 0.000 0.983 59 R CB -0.361 29.976 30.300 0.062 0.000 0.874 59 R HN 0.533 nan 8.270 nan 0.000 0.451 60 R N -0.472 120.136 120.500 0.180 0.000 2.468 60 R HA 0.082 4.423 4.340 0.002 0.000 0.280 60 R C 1.109 177.592 176.300 0.304 0.000 0.963 60 R CA -0.222 55.961 56.100 0.139 0.000 1.083 60 R CB 0.017 30.332 30.300 0.024 0.000 1.200 60 R HN 0.142 nan 8.270 nan 0.000 0.541 61 Y N 1.374 121.819 120.300 0.241 0.000 2.224 61 Y HA -0.193 4.358 4.550 0.002 0.000 0.289 61 Y C 2.035 178.071 175.900 0.227 0.000 1.146 61 Y CA 1.617 59.889 58.100 0.288 0.000 1.182 61 Y CB 0.289 38.902 38.460 0.256 0.000 0.983 61 Y HN -0.041 nan 8.280 nan 0.000 0.524 62 E N 0.473 120.794 120.200 0.202 0.000 2.072 62 E HA -0.157 4.194 4.350 0.002 0.000 0.191 62 E C 1.754 178.357 176.600 0.006 0.000 0.985 62 E CA 1.597 58.048 56.400 0.085 0.000 0.801 62 E CB -0.350 29.421 29.700 0.118 0.000 0.750 62 E HN 0.496 nan 8.360 nan 0.000 0.452 63 D N -0.620 119.772 120.400 -0.012 0.000 2.117 63 D HA -0.157 4.484 4.640 0.002 0.000 0.197 63 D C 1.829 178.006 176.300 -0.206 0.000 0.987 63 D CA 0.858 54.790 54.000 -0.114 0.000 0.829 63 D CB -0.421 40.246 40.800 -0.222 0.000 0.961 63 D HN 0.226 nan 8.370 nan 0.000 0.460 64 F N 1.315 121.179 119.950 -0.143 0.000 2.095 64 F HA -0.187 4.341 4.527 0.002 0.000 0.298 64 F C 2.703 178.394 175.800 -0.183 0.000 1.104 64 F CA 1.008 58.901 58.000 -0.178 0.000 1.232 64 F CB -0.151 38.737 39.000 -0.185 0.000 0.987 64 F HN -0.093 nan 8.300 nan 0.000 0.475 65 Q N 0.148 119.905 119.800 -0.071 0.000 2.020 65 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 65 Q C 2.308 178.287 176.000 -0.037 0.000 0.982 65 Q CA 1.264 57.007 55.803 -0.101 0.000 0.838 65 Q CB -0.694 27.931 28.738 -0.188 0.000 0.899 65 Q HN 0.398 nan 8.270 nan 0.000 0.423 66 R N 0.370 120.852 120.500 -0.031 0.000 2.159 66 R HA -0.175 4.166 4.340 0.002 0.000 0.252 66 R C 2.289 178.569 176.300 -0.033 0.000 1.144 66 R CA 1.513 57.600 56.100 -0.021 0.000 0.961 66 R CB -0.401 29.889 30.300 -0.017 0.000 0.877 66 R HN 0.220 nan 8.270 nan 0.000 0.444 67 L N -0.866 120.325 121.223 -0.054 0.000 2.552 67 L HA 0.099 4.440 4.340 0.002 0.000 0.227 67 L C 1.037 177.850 176.870 -0.095 0.000 1.146 67 L CA 0.500 55.284 54.840 -0.093 0.000 0.858 67 L CB 0.057 42.030 42.059 -0.144 0.000 0.969 67 L HN 0.586 nan 8.230 nan 0.000 0.451 68 G N 0.727 109.509 108.800 -0.030 0.000 2.248 68 G HA2 -0.211 3.750 3.960 0.002 0.000 0.263 68 G HA3 -0.211 3.750 3.960 0.002 0.000 0.263 68 G C -0.254 174.692 174.900 0.077 0.000 1.082 68 G CA 0.029 45.143 45.100 0.023 0.000 0.863 68 G HN 0.113 nan 8.290 nan 0.000 0.495 69 V N 0.342 120.307 119.914 0.084 0.000 2.531 69 V HA 0.522 4.643 4.120 0.002 0.000 0.301 69 V C -0.223 175.924 176.094 0.088 0.000 1.034 69 V CA -1.151 61.237 62.300 0.148 0.000 0.865 69 V CB 1.904 33.849 31.823 0.203 0.000 0.995 69 V HN 0.263 nan 8.190 nan 0.000 0.424 70 D N 3.001 123.449 120.400 0.081 0.000 2.388 70 D HA 0.632 5.273 4.640 0.002 0.000 0.254 70 D C -0.486 175.722 176.300 -0.153 0.000 1.111 70 D CA -0.188 53.824 54.000 0.020 0.000 0.993 70 D CB 1.843 42.772 40.800 0.215 0.000 1.118 70 D HN 0.292 nan 8.370 nan 0.000 0.502 71 L N 1.432 122.562 121.223 -0.154 0.000 2.362 71 L HA 0.574 4.916 4.340 0.002 0.000 0.275 71 L C -0.507 176.237 176.870 -0.211 0.000 0.998 71 L CA -0.704 53.923 54.840 -0.354 0.000 0.820 71 L CB 2.063 43.700 42.059 -0.703 0.000 1.270 71 L HN 0.192 nan 8.230 nan 0.000 0.415 72 I N 1.593 122.001 120.570 -0.269 0.000 2.571 72 I HA 0.569 4.740 4.170 0.002 0.000 0.289 72 I C 0.034 175.843 176.117 -0.514 0.000 1.115 72 I CA -0.199 60.964 61.300 -0.227 0.000 1.045 72 I CB 1.945 39.834 38.000 -0.184 0.000 1.238 72 I HN 0.633 nan 8.210 nan 0.000 0.424 73 G N 7.041 115.556 108.800 -0.475 0.000 2.547 73 G HA2 0.602 4.563 3.960 0.002 0.000 0.291 73 G HA3 0.602 4.563 3.960 0.002 0.000 0.291 73 G C -1.426 173.279 174.900 -0.326 0.000 1.211 73 G CA -0.457 44.204 45.100 -0.732 0.000 0.950 73 G HN 0.474 nan 8.290 nan 0.000 0.504 74 L N 0.653 121.739 121.223 -0.229 0.000 2.614 74 L HA 0.668 5.009 4.340 0.002 0.000 0.264 74 L C -0.621 176.119 176.870 -0.217 0.000 0.940 74 L CA -0.470 54.296 54.840 -0.125 0.000 0.903 74 L CB 1.156 43.178 42.059 -0.062 0.000 1.306 74 L HN 0.930 nan 8.230 nan 0.000 0.410 75 S N 2.933 118.505 115.700 -0.213 0.000 2.651 75 S HA 0.480 4.951 4.470 0.002 0.000 0.279 75 S C 0.393 174.972 174.600 -0.033 0.000 1.148 75 S CA 0.028 58.040 58.200 -0.313 0.000 0.837 75 S CB 1.775 64.557 63.200 -0.696 0.000 1.138 75 S HN 1.184 nan 8.310 nan 0.000 0.478 76 V N -0.103 119.796 119.914 -0.026 0.000 3.630 76 V HA 0.288 4.409 4.120 0.002 0.000 0.273 76 V C 0.153 176.249 176.094 0.003 0.000 1.248 76 V CA 0.441 62.741 62.300 -0.000 0.000 1.170 76 V CB -1.339 30.472 31.823 -0.020 0.000 0.899 76 V HN 0.736 nan 8.190 nan 0.000 0.457 77 D N 1.333 121.750 120.400 0.028 0.000 2.451 77 D HA 0.338 4.979 4.640 0.002 0.000 0.259 77 D C 0.394 176.539 176.300 -0.259 0.000 1.201 77 D CA 0.667 54.638 54.000 -0.048 0.000 1.028 77 D CB 1.790 42.595 40.800 0.008 0.000 1.095 77 D HN 0.604 nan 8.370 nan 0.000 0.539 78 S N -1.135 114.402 115.700 -0.272 0.000 2.693 78 S HA 0.175 4.647 4.470 0.002 0.000 0.276 78 S C 1.502 175.751 174.600 -0.586 0.000 1.192 78 S CA -0.575 57.438 58.200 -0.313 0.000 0.994 78 S CB 1.280 64.453 63.200 -0.044 0.000 1.012 78 S HN 0.331 nan 8.310 nan 0.000 0.550 79 V N -1.013 118.548 119.914 -0.588 0.000 2.407 79 V HA -0.109 4.012 4.120 0.002 0.000 0.248 79 V C 1.900 177.790 176.094 -0.339 0.000 1.055 79 V CA 1.606 63.597 62.300 -0.514 0.000 1.049 79 V CB -1.760 29.768 31.823 -0.491 0.000 0.662 79 V HN 0.821 nan 8.190 nan 0.000 0.455 80 F N 1.467 121.401 119.950 -0.027 0.000 2.126 80 F HA -0.107 4.421 4.527 0.002 0.000 0.299 80 F C 2.863 178.712 175.800 0.082 0.000 1.096 80 F CA 1.810 59.830 58.000 0.033 0.000 1.255 80 F CB -1.033 37.980 39.000 0.022 0.000 0.997 80 F HN 0.091 nan 8.300 nan 0.000 0.479 81 S N -1.047 114.773 115.700 0.200 0.000 2.368 81 S HA -0.188 4.284 4.470 0.002 0.000 0.225 81 S C 1.821 176.590 174.600 0.282 0.000 1.030 81 S CA 1.137 59.490 58.200 0.254 0.000 0.999 81 S CB -0.449 62.855 63.200 0.174 0.000 0.844 81 S HN 0.362 nan 8.310 nan 0.000 0.459 82 H N 1.235 120.382 119.070 0.127 0.000 2.319 82 H HA -0.009 4.548 4.556 0.002 0.000 0.299 82 H C 2.079 177.482 175.328 0.124 0.000 1.092 82 H CA 1.242 57.365 56.048 0.125 0.000 1.302 82 H CB -0.711 29.088 29.762 0.062 0.000 1.373 82 H HN 0.382 nan 8.280 nan 0.000 0.497 83 I N 0.663 121.375 120.570 0.237 0.000 2.252 83 I HA -0.207 3.964 4.170 0.002 0.000 0.245 83 I C 2.220 178.469 176.117 0.218 0.000 1.102 83 I CA 1.020 62.430 61.300 0.182 0.000 1.385 83 I CB -0.135 37.958 38.000 0.156 0.000 1.064 83 I HN 0.071 nan 8.210 nan 0.000 0.414 84 K N -0.108 120.472 120.400 0.300 0.000 2.147 84 K HA -0.221 4.100 4.320 0.002 0.000 0.205 84 K C 1.821 178.695 176.600 0.458 0.000 1.049 84 K CA 1.198 57.727 56.287 0.403 0.000 0.936 84 K CB -0.517 32.280 32.500 0.495 0.000 0.722 84 K HN 0.413 nan 8.250 nan 0.000 0.446 85 W N 2.851 124.101 121.300 -0.083 0.000 2.380 85 W HA -0.129 4.532 4.660 0.002 0.000 0.317 85 W C 1.830 178.250 176.519 -0.166 0.000 1.196 85 W CA 1.209 58.209 57.345 -0.575 0.000 1.307 85 W CB -0.441 28.545 29.460 -0.790 0.000 1.157 85 W HN -0.026 nan 8.180 nan 0.000 0.483 86 K N -0.101 120.239 120.400 -0.101 0.000 2.089 86 K HA -0.250 4.072 4.320 0.002 0.000 0.210 86 K C 1.822 178.405 176.600 -0.028 0.000 1.048 86 K CA 2.297 58.476 56.287 -0.181 0.000 0.926 86 K CB -0.457 31.958 32.500 -0.142 0.000 0.714 86 K HN 0.318 nan 8.250 nan 0.000 0.448 87 E N -0.333 119.923 120.200 0.093 0.000 2.106 87 E HA -0.208 4.144 4.350 0.002 0.000 0.192 87 E C 1.826 178.537 176.600 0.184 0.000 0.984 87 E CA 0.917 57.387 56.400 0.117 0.000 0.806 87 E CB -0.195 29.596 29.700 0.152 0.000 0.750 87 E HN 0.415 nan 8.360 nan 0.000 0.458 88 W N 1.905 123.300 121.300 0.159 0.000 2.333 88 W HA -0.211 4.450 4.660 0.002 0.000 0.316 88 W C 1.926 178.572 176.519 0.212 0.000 1.215 88 W CA 1.639 59.159 57.345 0.291 0.000 1.278 88 W CB -0.190 29.498 29.460 0.380 0.000 1.154 88 W HN -0.084 nan 8.180 nan 0.000 0.486 89 I N 0.296 121.097 120.570 0.385 0.000 2.163 89 I HA -0.351 3.820 4.170 0.002 0.000 0.243 89 I C 2.440 178.515 176.117 -0.071 0.000 1.085 89 I CA 2.128 63.508 61.300 0.134 0.000 1.347 89 I CB -0.867 37.100 38.000 -0.054 0.000 1.044 89 I HN 0.093 nan 8.210 nan 0.000 0.408 90 E N 1.049 121.203 120.200 -0.077 0.000 2.085 90 E HA -0.296 4.056 4.350 0.002 0.000 0.194 90 E C 2.383 178.884 176.600 -0.165 0.000 0.994 90 E CA 1.431 57.769 56.400 -0.104 0.000 0.801 90 E CB -0.037 29.615 29.700 -0.080 0.000 0.743 90 E HN 0.286 nan 8.360 nan 0.000 0.453 91 R N -0.910 119.456 120.500 -0.222 0.000 2.073 91 R HA -0.109 4.232 4.340 0.002 0.000 0.229 91 R C 2.051 177.986 176.300 -0.608 0.000 1.120 91 R CA 1.581 57.449 56.100 -0.387 0.000 0.967 91 R CB -0.047 29.994 30.300 -0.432 0.000 0.862 91 R HN 0.377 nan 8.270 nan 0.000 0.436 92 H N -0.839 117.886 119.070 -0.576 0.000 2.516 92 H HA 0.088 4.645 4.556 0.002 0.000 0.284 92 H C 1.837 176.920 175.328 -0.409 0.000 0.999 92 H CA 0.617 56.284 56.048 -0.635 0.000 1.303 92 H CB 0.627 29.627 29.762 -1.269 0.000 1.452 92 H HN 0.171 nan 8.280 nan 0.000 0.530 93 I N -0.024 120.407 120.570 -0.231 0.000 3.035 93 I HA 0.059 4.231 4.170 0.002 0.000 0.271 93 I C 1.327 177.396 176.117 -0.080 0.000 1.190 93 I CA 0.978 62.230 61.300 -0.080 0.000 1.472 93 I CB -0.628 37.385 38.000 0.021 0.000 1.116 93 I HN 0.313 nan 8.210 nan 0.000 0.443 94 G N 2.012 110.742 108.800 -0.116 0.000 2.225 94 G HA2 -0.184 3.777 3.960 0.002 0.000 0.264 94 G HA3 -0.184 3.777 3.960 0.002 0.000 0.264 94 G C -0.078 174.785 174.900 -0.061 0.000 1.060 94 G CA 0.211 45.254 45.100 -0.095 0.000 0.833 94 G HN 0.187 nan 8.290 nan 0.000 0.498 95 V N -0.076 119.803 119.914 -0.058 0.000 2.686 95 V HA 0.639 4.760 4.120 0.002 0.000 0.306 95 V C 0.369 176.423 176.094 -0.066 0.000 1.065 95 V CA -0.999 61.277 62.300 -0.040 0.000 0.894 95 V CB 2.023 33.839 31.823 -0.012 0.000 1.004 95 V HN 0.543 nan 8.190 nan 0.000 0.424 96 R N 4.552 125.010 120.500 -0.070 0.000 2.294 96 R HA 0.530 4.872 4.340 0.002 0.000 0.319 96 R C -0.973 175.240 176.300 -0.145 0.000 0.984 96 R CA -0.747 55.293 56.100 -0.100 0.000 0.861 96 R CB 0.973 31.223 30.300 -0.083 0.000 1.104 96 R HN 0.545 nan 8.270 nan 0.000 0.451 97 I N 8.020 128.463 120.570 -0.211 0.000 2.421 97 I HA 0.151 4.322 4.170 0.002 0.000 0.291 97 I C -1.381 174.496 176.117 -0.400 0.000 1.089 97 I CA -2.776 58.303 61.300 -0.368 0.000 1.354 97 I CB 0.833 38.529 38.000 -0.507 0.000 1.413 97 I HN 0.642 nan 8.210 nan 0.000 0.513 98 P HA 0.065 nan 4.420 nan 0.000 0.251 98 P C -0.094 177.134 177.300 -0.121 0.000 1.223 98 P CA 0.390 63.297 63.100 -0.321 0.000 0.796 98 P CB 0.134 31.468 31.700 -0.611 0.000 1.068 99 F N -0.026 119.876 119.950 -0.079 0.000 2.497 99 F HA 0.822 5.350 4.527 0.002 0.000 0.331 99 F C -2.631 172.988 175.800 -0.302 0.000 1.060 99 F CA -3.729 54.249 58.000 -0.036 0.000 0.989 99 F CB -0.590 38.445 39.000 0.058 0.000 1.245 99 F HN -0.352 nan 8.300 nan 0.000 0.486 100 P HA 0.373 nan 4.420 nan 0.000 0.274 100 P C -0.869 176.356 177.300 -0.126 0.000 1.246 100 P CA -0.132 62.653 63.100 -0.526 0.000 0.795 100 P CB 1.475 32.928 31.700 -0.411 0.000 1.006 101 I N 1.232 121.713 120.570 -0.148 0.000 2.466 101 I HA 0.357 4.528 4.170 0.002 0.000 0.289 101 I C 0.457 176.560 176.117 -0.024 0.000 1.026 101 I CA -1.073 60.164 61.300 -0.105 0.000 1.078 101 I CB 1.573 39.405 38.000 -0.281 0.000 1.249 101 I HN 0.141 nan 8.210 nan 0.000 0.429 102 I N 4.992 125.549 120.570 -0.022 0.000 2.618 102 I HA 0.211 4.383 4.170 0.002 0.000 0.284 102 I C 0.784 177.012 176.117 0.184 0.000 1.146 102 I CA 0.140 61.465 61.300 0.041 0.000 1.425 102 I CB 0.785 38.786 38.000 0.001 0.000 1.383 102 I HN 0.655 nan 8.210 nan 0.000 0.562 103 A N 4.699 127.598 122.820 0.133 0.000 2.252 103 A HA 0.352 4.673 4.320 0.002 0.000 0.309 103 A C -0.248 177.340 177.584 0.007 0.000 1.285 103 A CA -0.298 51.777 52.037 0.064 0.000 0.900 103 A CB 0.250 19.168 19.000 -0.137 0.000 1.157 103 A HN 0.736 nan 8.150 nan 0.000 0.536 104 D N 3.204 123.612 120.400 0.014 0.000 2.886 104 D HA 0.330 4.971 4.640 0.002 0.000 0.355 104 D C -2.616 173.674 176.300 -0.016 0.000 1.274 104 D CA -1.444 52.556 54.000 -0.001 0.000 0.836 104 D CB 0.862 41.669 40.800 0.011 0.000 1.109 104 D HN 0.288 nan 8.370 nan 0.000 0.488 105 P HA 0.235 nan 4.420 nan 0.000 0.276 105 P C 0.333 177.618 177.300 -0.025 0.000 1.244 105 P CA 0.010 63.092 63.100 -0.030 0.000 0.801 105 P CB 1.588 33.270 31.700 -0.030 0.000 1.006 106 Q N 1.405 121.187 119.800 -0.030 0.000 6.021 106 Q HA -0.151 4.190 4.340 0.002 0.000 0.292 106 Q C 0.980 176.965 176.000 -0.026 0.000 1.605 106 Q CA 2.881 58.669 55.803 -0.026 0.000 0.637 106 Q CB -2.396 26.332 28.738 -0.018 0.000 0.454 106 Q HN 0.896 nan 8.270 nan 0.000 0.899 107 G N -0.980 107.807 108.800 -0.021 0.000 2.160 107 G HA2 -0.312 3.649 3.960 0.002 0.000 0.244 107 G HA3 -0.312 3.649 3.960 0.002 0.000 0.244 107 G C 0.515 175.413 174.900 -0.003 0.000 1.022 107 G CA 1.180 46.274 45.100 -0.011 0.000 0.741 107 G HN 0.558 nan 8.290 nan 0.000 0.508 108 T N -0.269 114.282 114.554 -0.006 0.000 2.737 108 T HA -0.063 4.288 4.350 0.002 0.000 0.265 108 T C 2.615 177.312 174.700 -0.005 0.000 1.038 108 T CA 1.731 63.827 62.100 -0.006 0.000 1.144 108 T CB -0.061 68.802 68.868 -0.009 0.000 0.866 108 T HN 0.311 nan 8.240 nan 0.000 0.434 109 V N 1.777 121.691 119.914 0.001 0.000 2.270 109 V HA -0.110 4.011 4.120 0.002 0.000 0.245 109 V C 2.940 179.042 176.094 0.013 0.000 1.043 109 V CA 1.586 63.887 62.300 0.002 0.000 1.014 109 V CB -1.348 30.484 31.823 0.015 0.000 0.645 109 V HN 0.507 nan 8.190 nan 0.000 0.447 110 A N 0.025 122.866 122.820 0.034 0.000 1.903 110 A HA -0.344 3.977 4.320 0.002 0.000 0.219 110 A C 2.342 179.969 177.584 0.071 0.000 1.191 110 A CA 2.574 54.654 52.037 0.071 0.000 0.638 110 A CB -0.665 18.377 19.000 0.070 0.000 0.823 110 A HN 0.489 nan 8.150 nan 0.000 0.451 111 R N -1.258 119.266 120.500 0.039 0.000 2.096 111 R HA -0.113 4.229 4.340 0.002 0.000 0.240 111 R C 2.525 178.833 176.300 0.014 0.000 1.139 111 R CA 1.674 57.791 56.100 0.028 0.000 0.952 111 R CB -0.242 30.064 30.300 0.009 0.000 0.854 111 R HN 0.390 nan 8.270 nan 0.000 0.436 112 R N 0.327 120.818 120.500 -0.014 0.000 2.148 112 R HA -0.059 4.282 4.340 0.002 0.000 0.227 112 R C 1.902 178.160 176.300 -0.070 0.000 1.103 112 R CA 1.004 57.073 56.100 -0.052 0.000 0.983 112 R CB -0.130 30.119 30.300 -0.086 0.000 0.874 112 R HN 0.311 nan 8.270 nan 0.000 0.451 113 L N -0.553 120.646 121.223 -0.040 0.000 2.591 113 L HA 0.155 4.497 4.340 0.002 0.000 0.228 113 L C 1.029 178.024 176.870 0.208 0.000 1.133 113 L CA 0.426 55.259 54.840 -0.011 0.000 0.880 113 L CB -0.074 41.939 42.059 -0.078 0.000 1.033 113 L HN 0.290 nan 8.230 nan 0.000 0.450 114 G N 0.863 109.753 108.800 0.149 0.000 2.221 114 G HA2 -0.283 3.678 3.960 0.002 0.000 0.265 114 G HA3 -0.283 3.678 3.960 0.002 0.000 0.265 114 G C 0.570 175.643 174.900 0.288 0.000 1.041 114 G CA 0.225 45.426 45.100 0.168 0.000 0.807 114 G HN 0.381 nan 8.290 nan 0.000 0.502 115 L N -0.996 120.405 121.223 0.297 0.000 2.607 115 L HA 0.294 4.635 4.340 0.002 0.000 0.228 115 L C 0.669 177.721 176.870 0.304 0.000 1.123 115 L CA -0.391 54.664 54.840 0.359 0.000 0.890 115 L CB 0.111 42.352 42.059 0.304 0.000 1.103 115 L HN 0.131 nan 8.230 nan 0.000 0.468 116 L N 0.852 122.217 121.223 0.237 0.000 2.283 116 L HA 0.260 4.601 4.340 0.002 0.000 0.287 116 L C 0.380 177.389 176.870 0.232 0.000 1.073 116 L CA 0.401 55.352 54.840 0.185 0.000 0.822 116 L CB -0.197 41.917 42.059 0.092 0.000 1.186 116 L HN 0.106 nan 8.230 nan 0.000 0.436 117 H N 0.960 120.056 119.070 0.043 0.000 2.748 117 H HA 0.655 5.212 4.556 0.002 0.000 0.315 117 H C -0.016 175.324 175.328 0.019 0.000 1.429 117 H CA -0.934 55.126 56.048 0.019 0.000 1.444 117 H CB 1.795 31.569 29.762 0.021 0.000 1.827 117 H HN 0.664 nan 8.280 nan 0.000 0.754 122 T N -2.112 112.415 114.554 -0.045 0.000 3.039 122 T HA 0.321 4.672 4.350 0.002 0.000 0.250 122 T C 0.671 175.133 174.700 -0.397 0.000 1.052 122 T CA 0.837 62.785 62.100 -0.254 0.000 1.125 122 T CB -0.277 68.366 68.868 -0.375 0.000 0.908 122 T HN 0.526 nan 8.240 nan 0.000 0.473 123 H N 0.515 119.602 119.070 0.027 0.000 2.679 123 H HA 0.467 5.024 4.556 0.002 0.000 0.367 123 H C -0.441 174.913 175.328 0.043 0.000 1.162 123 H CA -0.737 55.326 56.048 0.024 0.000 1.181 123 H CB 1.710 31.483 29.762 0.018 0.000 1.693 123 H HN 0.044 nan 8.280 nan 0.000 0.538 124 T N 1.857 116.501 114.554 0.150 0.000 2.900 124 T HA 0.180 4.531 4.350 0.002 0.000 0.307 124 T C 0.726 175.500 174.700 0.123 0.000 1.065 124 T CA -0.589 61.583 62.100 0.120 0.000 1.105 124 T CB 0.391 69.312 68.868 0.088 0.000 0.979 124 T HN 0.391 nan 8.240 nan 0.000 0.544 125 V N 2.546 122.515 119.914 0.091 0.000 3.170 125 V HA 0.485 4.606 4.120 0.002 0.000 0.309 125 V C 0.776 176.940 176.094 0.115 0.000 1.071 125 V CA -1.021 61.314 62.300 0.057 0.000 1.063 125 V CB 0.469 32.218 31.823 -0.123 0.000 1.123 125 V HN 0.763 nan 8.190 nan 0.000 0.464 126 R N 1.722 122.307 120.500 0.141 0.000 4.874 126 R HA 0.223 4.564 4.340 0.002 0.000 0.173 126 R C 0.782 177.148 176.300 0.110 0.000 2.034 126 R CA 0.382 56.586 56.100 0.173 0.000 1.630 126 R CB -0.823 29.596 30.300 0.198 0.000 1.372 126 R HN 0.965 nan 8.270 nan 0.000 0.843 127 G N 0.285 109.123 108.800 0.064 0.000 2.441 127 G HA2 0.297 4.258 3.960 0.002 0.000 0.243 127 G HA3 0.297 4.258 3.960 0.002 0.000 0.243 127 G C -0.340 174.452 174.900 -0.180 0.000 1.281 127 G CA -0.300 44.688 45.100 -0.187 0.000 0.854 127 G HN 0.163 nan 8.290 nan 0.000 0.560 128 V N 2.271 121.918 119.914 -0.444 0.000 2.482 128 V HA 0.417 4.538 4.120 0.002 0.000 0.295 128 V C -1.064 174.781 176.094 -0.416 0.000 1.026 128 V CA -0.623 61.545 62.300 -0.219 0.000 0.856 128 V CB 1.253 33.014 31.823 -0.102 0.000 1.001 128 V HN 0.600 nan 8.190 nan 0.000 0.424 129 F N 4.828 124.755 119.950 -0.037 0.000 2.427 129 F HA 0.611 5.140 4.527 0.002 0.000 0.348 129 F C 0.175 175.914 175.800 -0.101 0.000 1.125 129 F CA -0.544 57.437 58.000 -0.032 0.000 0.989 129 F CB 1.537 40.589 39.000 0.087 0.000 1.165 129 F HN 0.266 nan 8.300 nan 0.000 0.442 130 I N 4.673 125.274 120.570 0.052 0.000 2.315 130 I HA 0.411 4.582 4.170 0.002 0.000 0.291 130 I C -0.792 175.244 176.117 -0.134 0.000 1.006 130 I CA -0.731 60.559 61.300 -0.017 0.000 1.265 130 I CB 1.105 39.154 38.000 0.082 0.000 1.387 130 I HN 0.203 nan 8.210 nan 0.000 0.475 131 V N 5.365 125.045 119.914 -0.390 0.000 2.487 131 V HA 0.236 4.357 4.120 0.002 0.000 0.298 131 V C -0.267 175.398 176.094 -0.715 0.000 1.028 131 V CA -0.827 61.103 62.300 -0.616 0.000 0.860 131 V CB 1.842 32.974 31.823 -1.151 0.000 0.991 131 V HN 0.783 nan 8.190 nan 0.000 0.427 132 D N 4.364 124.208 120.400 -0.926 0.000 2.433 132 D HA 0.329 4.970 4.640 0.002 0.000 0.255 132 D C 1.149 176.932 176.300 -0.862 0.000 1.226 132 D CA -0.042 52.975 54.000 -1.638 0.000 1.015 132 D CB 1.404 41.221 40.800 -1.639 0.000 1.091 132 D HN 0.520 nan 8.370 nan 0.000 0.527 133 A N -0.227 122.138 122.820 -0.758 0.000 2.248 133 A HA -0.085 4.236 4.320 0.002 0.000 0.210 133 A C 1.678 179.206 177.584 -0.093 0.000 1.174 133 A CA 0.568 52.502 52.037 -0.171 0.000 0.750 133 A CB -0.558 18.479 19.000 0.061 0.000 0.780 133 A HN 0.536 nan 8.150 nan 0.000 0.478 134 R N -1.486 118.919 120.500 -0.159 0.000 2.362 134 R HA 0.276 4.617 4.340 0.002 0.000 0.227 134 R C 1.091 177.360 176.300 -0.053 0.000 0.905 134 R CA 0.472 56.526 56.100 -0.076 0.000 1.067 134 R CB 0.171 30.424 30.300 -0.078 0.000 1.078 134 R HN 0.592 nan 8.270 nan 0.000 0.516 135 G N 1.243 109.998 108.800 -0.076 0.000 2.136 135 G HA2 -0.240 3.721 3.960 0.002 0.000 0.242 135 G HA3 -0.240 3.721 3.960 0.002 0.000 0.242 135 G C 0.035 174.919 174.900 -0.025 0.000 0.989 135 G CA -0.030 45.070 45.100 0.001 0.000 0.682 135 G HN 0.129 nan 8.290 nan 0.000 0.522 136 V N 1.646 121.482 119.914 -0.131 0.000 2.407 136 V HA 0.487 4.608 4.120 0.002 0.000 0.278 136 V C 1.142 177.152 176.094 -0.140 0.000 1.037 136 V CA -0.846 61.391 62.300 -0.104 0.000 0.900 136 V CB 1.555 33.313 31.823 -0.108 0.000 0.983 136 V HN 0.317 nan 8.190 nan 0.000 0.459 137 I N 6.310 126.861 120.570 -0.031 0.000 2.662 137 I HA 0.107 4.279 4.170 0.002 0.000 0.285 137 I C 1.353 177.457 176.117 -0.021 0.000 1.161 137 I CA 0.186 61.492 61.300 0.010 0.000 1.415 137 I CB 0.335 38.415 38.000 0.134 0.000 1.385 137 I HN 0.622 nan 8.210 nan 0.000 0.552 138 R N 3.373 123.848 120.500 -0.042 0.000 2.167 138 R HA 0.292 4.633 4.340 0.002 0.000 0.201 138 R C 0.118 176.436 176.300 0.029 0.000 1.024 138 R CA 0.501 56.589 56.100 -0.019 0.000 1.053 138 R CB 0.263 30.538 30.300 -0.041 0.000 0.987 138 R HN 0.527 nan 8.270 nan 0.000 0.493 139 T N 0.870 115.446 114.554 0.037 0.000 2.889 139 T HA 0.594 4.945 4.350 0.002 0.000 0.315 139 T C -0.863 173.830 174.700 -0.013 0.000 1.291 139 T CA -0.523 61.593 62.100 0.027 0.000 1.028 139 T CB 2.545 71.437 68.868 0.040 0.000 1.235 139 T HN -0.119 nan 8.240 nan 0.000 0.491 140 M N 3.005 122.568 119.600 -0.061 0.000 2.326 140 M HA 0.568 5.049 4.480 0.002 0.000 0.292 140 M C -1.622 174.535 176.300 -0.238 0.000 1.081 140 M CA -0.689 54.457 55.300 -0.256 0.000 0.919 140 M CB 2.236 34.692 32.600 -0.239 0.000 1.634 140 M HN 0.277 nan 8.290 nan 0.000 0.451 141 L N 2.663 123.645 121.223 -0.402 0.000 2.381 141 L HA 0.611 4.952 4.340 0.002 0.000 0.268 141 L C -1.668 175.004 176.870 -0.329 0.000 0.997 141 L CA -0.825 53.924 54.840 -0.152 0.000 0.818 141 L CB 1.937 44.033 42.059 0.061 0.000 1.310 141 L HN 0.613 nan 8.230 nan 0.000 0.416 142 Y N 1.446 121.798 120.300 0.087 0.000 2.594 142 Y HA 0.430 4.981 4.550 0.002 0.000 0.338 142 Y C -0.668 175.290 175.900 0.097 0.000 1.019 142 Y CA -0.759 57.375 58.100 0.057 0.000 1.306 142 Y CB 0.679 39.121 38.460 -0.030 0.000 1.094 142 Y HN 0.287 nan 8.280 nan 0.000 0.534 143 Y N 4.264 124.597 120.300 0.055 0.000 2.301 143 Y HA 0.392 4.943 4.550 0.002 0.000 0.325 143 Y C -1.875 174.058 175.900 0.055 0.000 1.203 143 Y CA -2.818 55.314 58.100 0.054 0.000 1.255 143 Y CB 0.520 39.007 38.460 0.045 0.000 1.232 143 Y HN 0.334 nan 8.280 nan 0.000 0.501 144 P HA 0.093 nan 4.420 nan 0.000 0.279 144 P C 0.312 177.694 177.300 0.136 0.000 1.276 144 P CA -0.338 62.833 63.100 0.118 0.000 0.801 144 P CB 0.866 32.611 31.700 0.075 0.000 1.127 145 M N 0.082 119.746 119.600 0.106 0.000 2.213 145 M HA -0.112 4.369 4.480 0.002 0.000 0.263 145 M C 1.529 177.887 176.300 0.096 0.000 1.062 145 M CA 1.849 57.211 55.300 0.104 0.000 1.105 145 M CB -1.730 30.916 32.600 0.076 0.000 1.385 145 M HN 0.421 nan 8.290 nan 0.000 0.417 146 E N 1.146 121.396 120.200 0.083 0.000 2.511 146 E HA 0.054 4.405 4.350 0.002 0.000 0.196 146 E C 0.408 177.061 176.600 0.088 0.000 1.066 146 E CA 0.242 56.685 56.400 0.073 0.000 0.871 146 E CB 0.039 29.771 29.700 0.054 0.000 0.863 146 E HN 0.473 nan 8.360 nan 0.000 0.520 147 L N 1.253 122.550 121.223 0.123 0.000 2.404 147 L HA 0.509 4.850 4.340 0.002 0.000 0.272 147 L C -0.051 176.932 176.870 0.189 0.000 0.980 147 L CA -0.677 54.253 54.840 0.150 0.000 0.836 147 L CB 1.780 43.939 42.059 0.167 0.000 1.238 147 L HN 0.051 nan 8.230 nan 0.000 0.408 148 G N 3.938 112.815 108.800 0.129 0.000 2.527 148 G HA2 0.342 4.303 3.960 0.002 0.000 0.248 148 G HA3 0.342 4.303 3.960 0.002 0.000 0.248 148 G C -0.212 174.694 174.900 0.009 0.000 1.231 148 G CA -0.432 44.711 45.100 0.071 0.000 0.838 148 G HN 0.655 nan 8.290 nan 0.000 0.570 149 R N -0.188 120.207 120.500 -0.174 0.000 2.543 149 R HA 0.297 4.638 4.340 0.002 0.000 0.268 149 R C -0.082 176.053 176.300 -0.276 0.000 1.067 149 R CA -0.737 55.075 56.100 -0.480 0.000 1.142 149 R CB 1.142 31.075 30.300 -0.612 0.000 1.110 149 R HN 0.320 nan 8.270 nan 0.000 0.549 150 L N 3.555 124.632 121.223 -0.243 0.000 2.302 150 L HA 0.091 4.432 4.340 0.002 0.000 0.285 150 L C 0.971 177.689 176.870 -0.253 0.000 1.090 150 L CA -0.232 54.510 54.840 -0.163 0.000 0.866 150 L CB 1.119 43.150 42.059 -0.047 0.000 1.244 150 L HN 0.627 nan 8.230 nan 0.000 0.435 151 V N 2.902 122.600 119.914 -0.359 0.000 2.332 151 V HA -0.267 3.854 4.120 0.002 0.000 0.248 151 V C 1.886 177.783 176.094 -0.328 0.000 1.055 151 V CA 1.674 63.690 62.300 -0.475 0.000 1.038 151 V CB -0.462 30.879 31.823 -0.804 0.000 0.651 151 V HN 0.722 nan 8.190 nan 0.000 0.450 152 D N -0.012 120.235 120.400 -0.255 0.000 2.203 152 D HA -0.235 4.406 4.640 0.002 0.000 0.199 152 D C 2.178 178.366 176.300 -0.187 0.000 0.997 152 D CA 1.848 55.712 54.000 -0.227 0.000 0.863 152 D CB -0.071 40.665 40.800 -0.106 0.000 0.928 152 D HN 0.648 nan 8.370 nan 0.000 0.458 153 E N 0.601 120.726 120.200 -0.124 0.000 2.208 153 E HA -0.069 4.282 4.350 0.002 0.000 0.193 153 E C 2.105 178.660 176.600 -0.075 0.000 0.988 153 E CA 0.430 56.791 56.400 -0.064 0.000 0.828 153 E CB -0.256 29.438 29.700 -0.010 0.000 0.763 153 E HN 0.281 nan 8.360 nan 0.000 0.478 154 I N 0.212 120.718 120.570 -0.107 0.000 2.286 154 I HA -0.247 3.925 4.170 0.002 0.000 0.248 154 I C 2.248 178.322 176.117 -0.072 0.000 1.115 154 I CA 0.806 62.086 61.300 -0.032 0.000 1.392 154 I CB -0.210 37.812 38.000 0.037 0.000 1.065 154 I HN 0.185 nan 8.210 nan 0.000 0.418 155 L N 0.064 121.093 121.223 -0.323 0.000 2.005 155 L HA -0.213 4.128 4.340 0.002 0.000 0.207 155 L C 2.809 179.425 176.870 -0.422 0.000 1.072 155 L CA 1.282 55.691 54.840 -0.718 0.000 0.744 155 L CB -0.511 40.685 42.059 -1.438 0.000 0.895 155 L HN 0.166 nan 8.230 nan 0.000 0.433 156 R N 0.249 120.650 120.500 -0.165 0.000 2.133 156 R HA -0.260 4.081 4.340 0.002 0.000 0.245 156 R C 2.256 178.599 176.300 0.073 0.000 1.137 156 R CA 2.192 58.369 56.100 0.128 0.000 0.947 156 R CB -0.527 29.860 30.300 0.146 0.000 0.865 156 R HN 0.288 nan 8.270 nan 0.000 0.437 157 I N -0.142 120.441 120.570 0.023 0.000 2.091 157 I HA -0.332 3.839 4.170 0.002 0.000 0.239 157 I C 2.369 178.491 176.117 0.009 0.000 1.061 157 I CA 1.499 62.818 61.300 0.032 0.000 1.317 157 I CB -0.333 37.693 38.000 0.045 0.000 1.031 157 I HN 0.050 nan 8.210 nan 0.000 0.401 158 V N 0.922 120.821 119.914 -0.025 0.000 2.287 158 V HA -0.340 3.782 4.120 0.002 0.000 0.248 158 V C 2.474 178.416 176.094 -0.253 0.000 1.053 158 V CA 2.341 64.564 62.300 -0.129 0.000 1.027 158 V CB -0.861 30.887 31.823 -0.125 0.000 0.646 158 V HN 0.420 nan 8.190 nan 0.000 0.447 159 K N 1.342 121.663 120.400 -0.131 0.000 1.978 159 K HA -0.177 4.144 4.320 0.002 0.000 0.214 159 K C 2.140 178.682 176.600 -0.096 0.000 1.049 159 K CA 2.097 58.345 56.287 -0.066 0.000 0.939 159 K CB -0.908 31.694 32.500 0.169 0.000 0.721 159 K HN 0.326 nan 8.250 nan 0.000 0.441 160 A N 0.807 123.587 122.820 -0.068 0.000 1.917 160 A HA -0.167 4.154 4.320 0.002 0.000 0.219 160 A C 2.299 179.772 177.584 -0.185 0.000 1.182 160 A CA 2.033 53.940 52.037 -0.218 0.000 0.633 160 A CB -0.916 17.992 19.000 -0.152 0.000 0.819 160 A HN 0.397 nan 8.150 nan 0.000 0.448 161 L N -1.441 119.732 121.223 -0.083 0.000 2.201 161 L HA -0.148 4.193 4.340 0.002 0.000 0.212 161 L C 2.530 179.422 176.870 0.037 0.000 1.105 161 L CA 1.453 56.307 54.840 0.023 0.000 0.775 161 L CB -0.250 41.933 42.059 0.205 0.000 0.913 161 L HN 0.358 nan 8.230 nan 0.000 0.440 162 K N -0.678 119.641 120.400 -0.134 0.000 2.098 162 K HA -0.074 4.247 4.320 0.002 0.000 0.203 162 K C 1.933 178.484 176.600 -0.080 0.000 1.051 162 K CA 0.537 56.735 56.287 -0.149 0.000 0.957 162 K CB -0.010 32.259 32.500 -0.384 0.000 0.738 162 K HN 0.009 nan 8.250 nan 0.000 0.447 163 L N 0.653 121.802 121.223 -0.123 0.000 2.131 163 L HA -0.086 4.255 4.340 0.002 0.000 0.210 163 L C 2.034 178.829 176.870 -0.125 0.000 1.092 163 L CA 1.751 56.516 54.840 -0.125 0.000 0.759 163 L CB -0.907 41.031 42.059 -0.202 0.000 0.903 163 L HN 0.255 nan 8.230 nan 0.000 0.435 164 G N -1.877 106.845 108.800 -0.130 0.000 2.408 164 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 164 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 164 G C 1.321 176.202 174.900 -0.031 0.000 1.156 164 G CA 0.497 45.536 45.100 -0.102 0.000 0.793 164 G HN 0.305 nan 8.290 nan 0.000 0.535 165 D N 0.601 121.008 120.400 0.012 0.000 2.144 165 D HA -0.087 4.554 4.640 0.002 0.000 0.200 165 D C 2.968 179.292 176.300 0.040 0.000 0.978 165 D CA 1.512 55.544 54.000 0.054 0.000 0.833 165 D CB 0.014 40.894 40.800 0.133 0.000 0.961 165 D HN 0.449 nan 8.370 nan 0.000 0.470 166 S N -0.193 115.522 115.700 0.025 0.000 2.387 166 S HA 0.019 4.490 4.470 0.002 0.000 0.221 166 S C 1.982 176.593 174.600 0.017 0.000 1.041 166 S CA 0.191 58.406 58.200 0.025 0.000 0.959 166 S CB -0.472 62.738 63.200 0.017 0.000 0.843 166 S HN 0.179 nan 8.310 nan 0.000 0.488 167 L N 0.386 121.611 121.223 0.004 0.000 2.627 167 L HA 0.309 4.650 4.340 0.002 0.000 0.233 167 L C 0.183 177.057 176.870 0.007 0.000 1.144 167 L CA -0.085 54.760 54.840 0.008 0.000 0.892 167 L CB -0.610 41.448 42.059 -0.001 0.000 1.039 167 L HN 0.180 nan 8.230 nan 0.000 0.442 168 K N 1.018 121.421 120.400 0.005 0.000 3.148 168 K HA -0.165 4.157 4.320 0.002 0.000 0.267 168 K C -0.481 176.111 176.600 -0.013 0.000 0.996 168 K CA 0.632 56.921 56.287 0.004 0.000 0.737 168 K CB -0.875 31.637 32.500 0.019 0.000 1.308 168 K HN 0.182 nan 8.250 nan 0.000 0.470 169 R N -0.684 119.795 120.500 -0.035 0.000 2.837 169 R HA 0.751 5.092 4.340 0.002 0.000 0.271 169 R C -0.279 175.972 176.300 -0.082 0.000 0.993 169 R CA -0.447 55.619 56.100 -0.056 0.000 0.931 169 R CB 1.830 32.093 30.300 -0.062 0.000 1.206 169 R HN 0.163 nan 8.270 nan 0.000 0.474 170 A N 1.035 123.803 122.820 -0.088 0.000 2.264 170 A HA 0.667 4.988 4.320 0.002 0.000 0.304 170 A C -0.575 176.916 177.584 -0.156 0.000 1.100 170 A CA -0.514 51.458 52.037 -0.109 0.000 0.839 170 A CB 1.022 19.966 19.000 -0.094 0.000 1.121 170 A HN 0.309 nan 8.150 nan 0.000 0.496 171 V N 3.017 122.824 119.914 -0.179 0.000 2.444 171 V HA 0.399 4.520 4.120 0.002 0.000 0.294 171 V C -2.052 173.972 176.094 -0.117 0.000 1.022 171 V CA -1.129 61.016 62.300 -0.257 0.000 0.850 171 V CB 1.306 32.910 31.823 -0.364 0.000 0.992 171 V HN 0.943 nan 8.190 nan 0.000 0.426 172 P HA 0.294 nan 4.420 nan 0.000 0.272 172 P C -0.132 177.212 177.300 0.073 0.000 1.240 172 P CA -0.212 62.894 63.100 0.010 0.000 0.791 172 P CB 0.752 32.486 31.700 0.057 0.000 0.978 173 A N 1.519 124.366 122.820 0.045 0.000 2.587 173 A HA -0.001 4.320 4.320 0.002 0.000 0.233 173 A C 0.900 178.538 177.584 0.089 0.000 1.049 173 A CA 0.753 52.824 52.037 0.056 0.000 0.754 173 A CB -0.817 18.203 19.000 0.033 0.000 0.977 173 A HN 0.758 nan 8.150 nan 0.000 0.509 174 D N -1.059 119.395 120.400 0.091 0.000 3.059 174 D HA -0.194 4.447 4.640 0.002 0.000 0.213 174 D C -0.142 176.224 176.300 0.110 0.000 1.144 174 D CA 1.627 55.673 54.000 0.078 0.000 0.975 174 D CB -1.856 38.962 40.800 0.030 0.000 1.125 174 D HN 0.798 nan 8.370 nan 0.000 0.412 175 W N 2.765 124.051 121.300 -0.023 0.000 2.343 175 W HA 0.130 4.791 4.660 0.002 0.000 0.337 175 W C -1.452 175.056 176.519 -0.019 0.000 1.320 175 W CA -0.481 56.850 57.345 -0.024 0.000 1.290 175 W CB 0.594 30.041 29.460 -0.021 0.000 1.206 175 W HN -0.079 nan 8.180 nan 0.000 0.565 176 P HA 0.063 nan 4.420 nan 0.000 0.261 176 P C -0.399 176.537 177.300 -0.608 0.000 1.352 176 P CA 0.518 62.833 63.100 -1.309 0.000 0.891 176 P CB 0.399 31.209 31.700 -1.483 0.000 1.383 177 N N 0.520 119.035 118.700 -0.307 0.000 2.458 177 N HA 0.035 4.776 4.740 0.002 0.000 0.274 177 N C 0.076 175.527 175.510 -0.100 0.000 1.242 177 N CA -0.154 52.787 53.050 -0.183 0.000 0.904 177 N CB -0.211 38.193 38.487 -0.139 0.000 1.206 177 N HN 0.206 nan 8.380 nan 0.000 0.510 178 N N 1.394 120.047 118.700 -0.078 0.000 2.412 178 N HA -0.055 4.686 4.740 0.002 0.000 0.258 178 N C 0.492 175.973 175.510 -0.049 0.000 1.236 178 N CA 0.473 53.507 53.050 -0.027 0.000 0.882 178 N CB 0.991 39.489 38.487 0.019 0.000 1.066 178 N HN 0.218 nan 8.380 nan 0.000 0.465 179 E N 3.050 123.228 120.200 -0.037 0.000 2.347 179 E HA -0.060 4.291 4.350 0.002 0.000 0.196 179 E C 1.226 177.791 176.600 -0.059 0.000 1.008 179 E CA 0.745 57.119 56.400 -0.043 0.000 0.852 179 E CB 0.327 30.009 29.700 -0.030 0.000 0.783 179 E HN 0.680 nan 8.360 nan 0.000 0.505 180 I N 0.236 120.760 120.570 -0.077 0.000 2.556 180 I HA -0.017 4.155 4.170 0.002 0.000 0.251 180 I C 2.176 178.160 176.117 -0.222 0.000 1.105 180 I CA 0.752 61.970 61.300 -0.137 0.000 1.436 180 I CB 0.196 38.118 38.000 -0.131 0.000 1.139 180 I HN 0.111 nan 8.210 nan 0.000 0.438 181 I N -3.104 117.319 120.570 -0.244 0.000 4.439 181 I HA 0.540 4.711 4.170 0.002 0.000 0.331 181 I C 1.222 177.263 176.117 -0.126 0.000 1.345 181 I CA 0.252 61.335 61.300 -0.363 0.000 1.193 181 I CB 0.616 38.029 38.000 -0.979 0.000 1.221 181 I HN 0.244 nan 8.210 nan 0.000 0.429 182 G N 3.796 112.545 108.800 -0.086 0.000 2.595 182 G HA2 -0.384 3.577 3.960 0.002 0.000 0.297 182 G HA3 -0.384 3.577 3.960 0.002 0.000 0.297 182 G C 0.574 175.403 174.900 -0.119 0.000 1.181 182 G CA 0.699 45.750 45.100 -0.082 0.000 0.963 182 G HN 0.699 nan 8.290 nan 0.000 0.541 183 E N 1.872 122.003 120.200 -0.115 0.000 2.476 183 E HA 0.417 4.768 4.350 0.002 0.000 0.191 183 E C 1.394 178.174 176.600 0.300 0.000 1.064 183 E CA 0.167 56.489 56.400 -0.130 0.000 0.866 183 E CB -0.010 29.573 29.700 -0.196 0.000 0.952 183 E HN 0.837 nan 8.360 nan 0.000 0.492 184 G N 1.338 110.291 108.800 0.255 0.000 2.664 184 G HA2 0.329 4.290 3.960 0.002 0.000 0.242 184 G HA3 0.329 4.290 3.960 0.002 0.000 0.242 184 G C -0.417 174.704 174.900 0.368 0.000 1.225 184 G CA -0.302 45.021 45.100 0.373 0.000 0.849 184 G HN 0.102 nan 8.290 nan 0.000 0.581 185 L N -0.210 121.223 121.223 0.350 0.000 2.371 185 L HA 0.513 4.854 4.340 0.002 0.000 0.262 185 L C -0.357 176.632 176.870 0.199 0.000 1.006 185 L CA -0.895 54.044 54.840 0.165 0.000 0.818 185 L CB 2.377 44.471 42.059 0.058 0.000 1.354 185 L HN 0.332 nan 8.230 nan 0.000 0.415 186 I N 1.377 121.983 120.570 0.060 0.000 2.392 186 I HA 0.308 4.479 4.170 0.002 0.000 0.295 186 I C -0.316 175.780 176.117 -0.035 0.000 0.985 186 I CA -0.792 60.531 61.300 0.038 0.000 1.221 186 I CB 2.109 40.049 38.000 -0.100 0.000 1.366 186 I HN 0.166 nan 8.210 nan 0.000 0.467 187 V N 7.917 127.784 119.914 -0.079 0.000 2.498 187 V HA 0.194 4.315 4.120 0.002 0.000 0.279 187 V C -2.054 173.996 176.094 -0.075 0.000 1.048 187 V CA -1.614 60.594 62.300 -0.153 0.000 0.967 187 V CB 0.744 32.316 31.823 -0.417 0.000 0.988 187 V HN 0.600 nan 8.190 nan 0.000 0.473 188 P HA 0.079 nan 4.420 nan 0.000 0.261 188 P C -2.322 175.003 177.300 0.040 0.000 1.183 188 P CA -0.545 62.552 63.100 -0.005 0.000 0.761 188 P CB -0.299 31.404 31.700 0.004 0.000 0.785 189 P HA 0.133 nan 4.420 nan 0.000 0.267 189 P C -2.447 174.978 177.300 0.209 0.000 1.200 189 P CA -1.118 62.078 63.100 0.160 0.000 0.772 189 P CB -0.712 31.085 31.700 0.162 0.000 0.855 190 P HA 0.057 nan 4.420 nan 0.000 0.267 190 P C 0.702 178.162 177.300 0.267 0.000 1.200 190 P CA 0.269 63.531 63.100 0.270 0.000 0.772 190 P CB 0.047 31.932 31.700 0.308 0.000 0.855 191 T N -2.716 111.927 114.554 0.148 0.000 3.132 191 T HA 0.293 4.644 4.350 0.002 0.000 0.274 191 T C 0.247 174.980 174.700 0.054 0.000 1.011 191 T CA -0.047 62.122 62.100 0.116 0.000 0.899 191 T CB -0.613 68.305 68.868 0.084 0.000 1.089 191 T HN 0.554 nan 8.240 nan 0.000 0.543 192 T N -2.712 111.850 114.554 0.013 0.000 2.843 192 T HA 0.490 4.842 4.350 0.002 0.000 0.302 192 T C 0.465 175.099 174.700 -0.109 0.000 1.232 192 T CA -0.709 61.370 62.100 -0.034 0.000 1.009 192 T CB 2.141 70.999 68.868 -0.016 0.000 1.254 192 T HN -0.051 nan 8.240 nan 0.000 0.504 193 E N -0.022 120.100 120.200 -0.129 0.000 2.072 193 E HA -0.145 4.207 4.350 0.002 0.000 0.191 193 E C 1.025 177.530 176.600 -0.158 0.000 0.985 193 E CA 1.285 57.567 56.400 -0.197 0.000 0.801 193 E CB 0.018 29.628 29.700 -0.151 0.000 0.750 193 E HN 0.633 nan 8.360 nan 0.000 0.452 194 D N 0.420 120.767 120.400 -0.089 0.000 2.144 194 D HA -0.161 4.480 4.640 0.002 0.000 0.199 194 D C 1.983 178.260 176.300 -0.038 0.000 0.984 194 D CA 0.957 54.923 54.000 -0.056 0.000 0.834 194 D CB -0.169 40.612 40.800 -0.032 0.000 0.955 194 D HN 0.304 nan 8.370 nan 0.000 0.465 195 Q N 0.692 120.478 119.800 -0.024 0.000 2.050 195 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 195 Q C 2.315 178.328 176.000 0.022 0.000 0.980 195 Q CA 1.461 57.274 55.803 0.017 0.000 0.840 195 Q CB -0.215 28.551 28.738 0.047 0.000 0.898 195 Q HN 0.208 nan 8.270 nan 0.000 0.424 196 A N 2.413 125.198 122.820 -0.060 0.000 1.859 196 A HA -0.311 4.011 4.320 0.002 0.000 0.217 196 A C 2.167 179.724 177.584 -0.046 0.000 1.198 196 A CA 2.230 54.202 52.037 -0.109 0.000 0.629 196 A CB -0.834 17.750 19.000 -0.694 0.000 0.830 196 A HN 0.479 nan 8.150 nan 0.000 0.446 197 R N -0.332 120.104 120.500 -0.108 0.000 2.081 197 R HA 0.029 4.370 4.340 0.002 0.000 0.235 197 R C 2.096 178.400 176.300 0.007 0.000 1.131 197 R CA 1.724 57.798 56.100 -0.044 0.000 0.960 197 R CB -0.749 29.515 30.300 -0.060 0.000 0.856 197 R HN 0.335 nan 8.270 nan 0.000 0.436 198 A N 0.925 123.751 122.820 0.009 0.000 2.125 198 A HA -0.110 4.211 4.320 0.002 0.000 0.219 198 A C 2.212 179.831 177.584 0.058 0.000 1.156 198 A CA 1.349 53.402 52.037 0.028 0.000 0.671 198 A CB -0.517 18.497 19.000 0.023 0.000 0.794 198 A HN 0.484 nan 8.150 nan 0.000 0.459 199 R N -1.464 119.095 120.500 0.099 0.000 2.100 199 R HA 0.039 4.380 4.340 0.002 0.000 0.220 199 R C 1.875 178.254 176.300 0.131 0.000 1.091 199 R CA 1.089 57.280 56.100 0.151 0.000 0.986 199 R CB -0.176 30.264 30.300 0.233 0.000 0.888 199 R HN 0.359 nan 8.270 nan 0.000 0.444 200 M N 0.358 120.031 119.600 0.123 0.000 2.229 200 M HA -0.088 4.393 4.480 0.002 0.000 0.264 200 M C 1.524 177.855 176.300 0.051 0.000 1.063 200 M CA 1.565 56.926 55.300 0.101 0.000 1.114 200 M CB -0.486 32.178 32.600 0.108 0.000 1.387 200 M HN 0.170 nan 8.290 nan 0.000 0.420 201 E N -0.200 120.022 120.200 0.036 0.000 2.299 201 E HA -0.075 4.277 4.350 0.002 0.000 0.193 201 E C 1.963 178.560 176.600 -0.005 0.000 0.998 201 E CA 0.986 57.393 56.400 0.013 0.000 0.851 201 E CB 0.164 29.869 29.700 0.008 0.000 0.795 201 E HN 0.503 nan 8.360 nan 0.000 0.492 202 S N -0.759 114.936 115.700 -0.008 0.000 2.461 202 S HA 0.001 4.472 4.470 0.002 0.000 0.228 202 S C 1.880 176.433 174.600 -0.078 0.000 1.005 202 S CA 0.704 58.877 58.200 -0.044 0.000 0.942 202 S CB -0.075 63.093 63.200 -0.053 0.000 0.776 202 S HN 0.337 nan 8.310 nan 0.000 0.514 203 G N 2.014 110.774 108.800 -0.067 0.000 2.200 203 G HA2 -0.451 3.510 3.960 0.002 0.000 0.268 203 G HA3 -0.451 3.510 3.960 0.002 0.000 0.268 203 G C 0.840 175.634 174.900 -0.176 0.000 0.986 203 G CA 0.982 46.027 45.100 -0.093 0.000 0.677 203 G HN 0.883 nan 8.290 nan 0.000 0.532 204 Q N -1.536 118.083 119.800 -0.302 0.000 2.364 204 Q HA 0.145 4.486 4.340 0.002 0.000 0.207 204 Q C 0.676 176.280 176.000 -0.660 0.000 0.970 204 Q CA 0.942 56.421 55.803 -0.540 0.000 0.888 204 Q CB -0.033 28.299 28.738 -0.678 0.000 0.951 204 Q HN 0.653 nan 8.270 nan 0.000 0.469 205 Y N -0.279 119.959 120.300 -0.104 0.000 2.545 205 Y HA 0.485 5.036 4.550 0.002 0.000 0.348 205 Y C -0.087 175.638 175.900 -0.293 0.000 1.002 205 Y CA -1.749 56.240 58.100 -0.185 0.000 1.039 205 Y CB 1.557 39.945 38.460 -0.119 0.000 1.271 205 Y HN -0.198 nan 8.280 nan 0.000 0.467 206 R N 0.553 120.835 120.500 -0.363 0.000 2.738 206 R HA 0.424 4.766 4.340 0.002 0.000 0.268 206 R C -1.159 174.846 176.300 -0.492 0.000 1.062 206 R CA 0.155 55.870 56.100 -0.642 0.000 1.158 206 R CB 0.517 30.012 30.300 -1.341 0.000 1.046 206 R HN 0.658 nan 8.270 nan 0.000 0.493 207 c N 3.500 121.959 118.600 -0.235 0.000 3.073 207 c HA 0.157 4.729 4.570 0.002 0.000 0.412 207 c C 0.267 174.354 174.090 -0.006 0.000 1.040 207 c CA -0.746 55.585 56.329 0.004 0.000 1.254 207 c CB 0.302 42.828 42.510 0.026 0.000 1.642 207 c HN 0.735 nan 8.230 nan 0.000 0.530 208 L N 2.721 123.907 121.223 -0.061 0.000 2.307 208 L HA 0.333 4.674 4.340 0.002 0.000 0.211 208 L C 1.020 177.698 176.870 -0.321 0.000 1.099 208 L CA 1.724 56.409 54.840 -0.259 0.000 0.816 208 L CB -0.594 41.135 42.059 -0.550 0.000 0.952 208 L HN 0.804 nan 8.230 nan 0.000 0.455 209 D N -2.635 117.525 120.400 -0.400 0.000 2.692 209 D HA 0.047 4.689 4.640 0.002 0.000 0.303 209 D C 0.801 176.922 176.300 -0.299 0.000 1.278 209 D CA -0.499 53.235 54.000 -0.444 0.000 0.852 209 D CB 0.441 40.704 40.800 -0.895 0.000 1.375 209 D HN 0.000 nan 8.370 nan 0.000 0.453 210 W N 1.084 122.341 121.300 -0.070 0.000 2.350 210 W HA -0.073 4.588 4.660 0.002 0.000 0.289 210 W C 1.274 177.884 176.519 0.151 0.000 1.215 210 W CA 0.791 58.180 57.345 0.073 0.000 1.236 210 W CB -1.020 28.527 29.460 0.144 0.000 1.130 210 W HN 0.532 nan 8.180 nan 0.000 0.541 211 W N -1.332 119.667 121.300 -0.502 0.000 3.290 211 W HA 0.310 4.971 4.660 0.002 0.000 0.287 211 W C -0.321 176.132 176.519 -0.110 0.000 1.288 211 W CA -0.707 56.394 57.345 -0.405 0.000 1.725 211 W CB -1.538 27.355 29.460 -0.946 0.000 1.103 211 W HN -0.164 nan 8.180 nan 0.000 0.670 212 F N 2.553 122.229 119.950 -0.457 0.000 2.453 212 F HA 0.453 4.981 4.527 0.002 0.000 0.358 212 F C -0.679 175.082 175.800 -0.064 0.000 1.129 212 F CA -0.418 57.402 58.000 -0.301 0.000 1.200 212 F CB 0.207 38.802 39.000 -0.675 0.000 1.431 212 F HN -0.312 nan 8.300 nan 0.000 0.503 213 c N 3.188 121.972 118.600 0.308 0.000 2.435 213 c HA 0.697 5.268 4.570 0.002 0.000 0.333 213 c C -0.666 173.662 174.090 0.397 0.000 1.202 213 c CA -0.683 55.824 56.329 0.297 0.000 1.830 213 c CB 0.436 42.988 42.510 0.069 0.000 2.326 213 c HN 0.980 nan 8.230 nan 0.000 0.507 214 W N 2.311 123.645 121.300 0.056 0.000 3.018 214 W HA 0.763 5.424 4.660 0.002 0.000 0.352 214 W C -1.264 175.297 176.519 0.069 0.000 1.230 214 W CA -0.605 56.744 57.345 0.007 0.000 1.162 214 W CB 0.567 30.089 29.460 0.104 0.000 1.483 214 W HN 0.644 nan 8.180 nan 0.000 0.584 215 D N -0.788 119.664 120.400 0.087 0.000 2.846 215 D HA 0.542 5.183 4.640 0.002 0.000 0.273 215 D C -0.636 175.816 176.300 0.254 0.000 1.145 215 D CA -0.483 53.534 54.000 0.028 0.000 1.091 215 D CB 1.054 41.925 40.800 0.118 0.000 1.364 215 D HN 0.447 nan 8.370 nan 0.000 0.613 216 T N -2.564 112.096 114.554 0.176 0.000 3.466 216 T HA 0.428 4.780 4.350 0.002 0.000 0.297 216 T C -2.053 172.739 174.700 0.153 0.000 1.640 216 T CA -0.949 61.278 62.100 0.212 0.000 1.631 216 T CB 0.671 69.653 68.868 0.190 0.000 0.928 216 T HN 0.259 nan 8.240 nan 0.000 0.688 217 P HA 0.350 nan 4.420 nan 0.000 0.255 217 P C 0.476 177.837 177.300 0.101 0.000 1.248 217 P CA -0.183 62.980 63.100 0.104 0.000 0.807 217 P CB -0.036 31.716 31.700 0.088 0.000 1.150 218 A N 1.076 123.983 122.820 0.145 0.000 2.409 218 A HA 0.423 4.744 4.320 0.002 0.000 0.262 218 A C 0.820 178.473 177.584 0.114 0.000 1.113 218 A CA -0.191 51.940 52.037 0.156 0.000 0.790 218 A CB -0.053 19.132 19.000 0.308 0.000 1.046 218 A HN 0.304 nan 8.150 nan 0.000 0.496 219 S N 2.532 118.280 115.700 0.080 0.000 2.579 219 S HA 0.143 4.614 4.470 0.002 0.000 0.275 219 S C 1.231 175.858 174.600 0.044 0.000 1.345 219 S CA -0.179 58.051 58.200 0.050 0.000 1.031 219 S CB 0.694 63.913 63.200 0.031 0.000 0.892 219 S HN 0.771 nan 8.310 nan 0.000 0.529 220 R N 0.659 121.172 120.500 0.021 0.000 2.117 220 R HA -0.148 4.193 4.340 0.002 0.000 0.243 220 R C 0.970 177.256 176.300 -0.023 0.000 1.143 220 R CA 2.070 58.168 56.100 -0.004 0.000 0.968 220 R CB -0.583 29.712 30.300 -0.008 0.000 0.863 220 R HN 0.762 nan 8.270 nan 0.000 0.444 221 D N 0.268 120.658 120.400 -0.018 0.000 2.144 221 D HA -0.130 4.511 4.640 0.002 0.000 0.200 221 D C 1.420 177.695 176.300 -0.042 0.000 0.978 221 D CA 1.028 55.007 54.000 -0.034 0.000 0.833 221 D CB -0.277 40.508 40.800 -0.025 0.000 0.961 221 D HN 0.210 nan 8.370 nan 0.000 0.470 222 D N 0.088 120.485 120.400 -0.005 0.000 2.144 222 D HA -0.078 4.563 4.640 0.002 0.000 0.200 222 D C 2.262 178.585 176.300 0.038 0.000 0.978 222 D CA 0.345 54.360 54.000 0.025 0.000 0.833 222 D CB 0.066 40.911 40.800 0.075 0.000 0.961 222 D HN 0.061 nan 8.370 nan 0.000 0.470 223 V N 1.050 120.974 119.914 0.017 0.000 2.307 223 V HA -0.203 3.918 4.120 0.002 0.000 0.245 223 V C 2.298 178.278 176.094 -0.190 0.000 1.045 223 V CA 1.573 63.815 62.300 -0.097 0.000 1.024 223 V CB -0.373 31.379 31.823 -0.119 0.000 0.651 223 V HN 0.125 nan 8.190 nan 0.000 0.449 224 E N -0.274 119.837 120.200 -0.148 0.000 2.110 224 E HA -0.265 4.087 4.350 0.002 0.000 0.193 224 E C 2.252 178.708 176.600 -0.239 0.000 0.988 224 E CA 1.390 57.687 56.400 -0.172 0.000 0.804 224 E CB -0.095 29.531 29.700 -0.122 0.000 0.745 224 E HN 0.688 nan 8.360 nan 0.000 0.458 225 E N 0.400 120.445 120.200 -0.259 0.000 2.058 225 E HA -0.242 4.109 4.350 0.002 0.000 0.194 225 E C 1.993 178.097 176.600 -0.826 0.000 0.997 225 E CA 1.175 57.315 56.400 -0.434 0.000 0.801 225 E CB -0.098 29.413 29.700 -0.314 0.000 0.746 225 E HN 0.245 nan 8.360 nan 0.000 0.450 226 A N 0.991 123.473 122.820 -0.563 0.000 1.933 226 A HA -0.152 4.169 4.320 0.002 0.000 0.218 226 A C 2.178 179.556 177.584 -0.344 0.000 1.175 226 A CA 1.358 53.129 52.037 -0.444 0.000 0.628 226 A CB -0.433 18.586 19.000 0.032 0.000 0.814 226 A HN 0.178 nan 8.150 nan 0.000 0.444 227 R N -0.950 119.357 120.500 -0.322 0.000 2.092 227 R HA -0.048 4.293 4.340 0.002 0.000 0.231 227 R C 2.461 178.647 176.300 -0.190 0.000 1.119 227 R CA 1.175 57.134 56.100 -0.235 0.000 0.970 227 R CB -0.253 29.914 30.300 -0.222 0.000 0.864 227 R HN 0.480 nan 8.270 nan 0.000 0.440 228 R N -0.344 120.011 120.500 -0.240 0.000 2.113 228 R HA -0.221 4.120 4.340 0.002 0.000 0.244 228 R C 2.089 178.348 176.300 -0.068 0.000 1.142 228 R CA 2.079 58.074 56.100 -0.175 0.000 0.953 228 R CB -0.413 29.747 30.300 -0.232 0.000 0.860 228 R HN 0.419 nan 8.270 nan 0.000 0.438 229 Y N 0.281 120.525 120.300 -0.093 0.000 2.181 229 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 229 Y C 2.338 178.185 175.900 -0.088 0.000 1.146 229 Y CA 0.508 58.545 58.100 -0.105 0.000 1.164 229 Y CB -0.168 38.221 38.460 -0.119 0.000 0.982 229 Y HN 0.045 nan 8.280 nan 0.000 0.515 230 L N -0.477 120.790 121.223 0.073 0.000 2.156 230 L HA -0.137 4.204 4.340 0.002 0.000 0.208 230 L C 2.492 179.357 176.870 -0.009 0.000 1.095 230 L CA 0.988 55.838 54.840 0.017 0.000 0.770 230 L CB -0.405 41.649 42.059 -0.009 0.000 0.914 230 L HN 0.141 nan 8.230 nan 0.000 0.439 231 R N -0.132 120.353 120.500 -0.025 0.000 2.073 231 R HA -0.112 4.229 4.340 0.002 0.000 0.229 231 R C 2.383 178.673 176.300 -0.018 0.000 1.120 231 R CA 0.939 57.021 56.100 -0.030 0.000 0.967 231 R CB -0.253 30.020 30.300 -0.046 0.000 0.862 231 R HN 0.261 nan 8.270 nan 0.000 0.436 232 R N 0.914 121.409 120.500 -0.008 0.000 2.103 232 R HA -0.169 4.172 4.340 0.002 0.000 0.242 232 R C 2.092 178.385 176.300 -0.012 0.000 1.142 232 R CA 1.803 57.900 56.100 -0.005 0.000 0.960 232 R CB -0.288 30.016 30.300 0.006 0.000 0.858 232 R HN 0.204 nan 8.270 nan 0.000 0.439 233 A N 0.348 123.161 122.820 -0.012 0.000 1.972 233 A HA -0.082 4.239 4.320 0.002 0.000 0.219 233 A C 2.247 179.822 177.584 -0.015 0.000 1.169 233 A CA 1.681 53.706 52.037 -0.020 0.000 0.635 233 A CB -0.601 18.387 19.000 -0.021 0.000 0.810 233 A HN 0.563 nan 8.150 nan 0.000 0.446 234 A N -0.992 121.820 122.820 -0.013 0.000 2.123 234 A HA 0.152 4.473 4.320 0.002 0.000 0.214 234 A C 0.994 178.571 177.584 -0.011 0.000 1.152 234 A CA 0.362 52.392 52.037 -0.012 0.000 0.728 234 A CB -0.121 18.870 19.000 -0.016 0.000 0.814 234 A HN 0.580 nan 8.150 nan 0.000 0.464 235 E N 0.748 120.941 120.200 -0.011 0.000 2.301 235 E HA 0.247 4.599 4.350 0.002 0.000 0.275 235 E C -0.539 176.058 176.600 -0.005 0.000 1.030 235 E CA -0.532 55.863 56.400 -0.009 0.000 0.852 235 E CB 0.577 30.271 29.700 -0.010 0.000 1.060 235 E HN 0.221 nan 8.360 nan 0.000 0.401 236 K N 4.455 124.853 120.400 -0.003 0.000 2.412 236 K HA 0.144 4.465 4.320 0.002 0.000 0.281 236 K C -2.021 174.581 176.600 0.003 0.000 1.027 236 K CA -1.345 54.943 56.287 0.001 0.000 0.989 236 K CB 0.311 32.812 32.500 0.002 0.000 0.935 236 K HN 0.410 nan 8.250 nan 0.000 0.475 237 P HA 0.006 nan 4.420 nan 0.000 0.269 237 P C -1.134 176.174 177.300 0.013 0.000 1.209 237 P CA -0.225 62.881 63.100 0.011 0.000 0.776 237 P CB 0.746 32.457 31.700 0.018 0.000 0.876 238 A N 3.079 125.906 122.820 0.012 0.000 2.290 238 A HA 0.456 4.777 4.320 0.002 0.000 0.310 238 A C -0.282 177.314 177.584 0.019 0.000 1.202 238 A CA -0.611 51.434 52.037 0.014 0.000 0.837 238 A CB -0.054 18.951 19.000 0.009 0.000 1.139 238 A HN 0.559 nan 8.150 nan 0.000 0.509 239 K N 0.957 121.371 120.400 0.024 0.000 6.691 239 K HA -0.126 4.196 4.320 0.002 0.000 0.741 239 K C -0.850 175.775 176.600 0.042 0.000 2.096 239 K CA 0.357 56.663 56.287 0.032 0.000 1.671 239 K CB -1.347 31.168 32.500 0.024 0.000 1.891 239 K HN 0.626 nan 8.250 nan 0.000 0.314 240 L N 3.954 125.213 121.223 0.060 0.000 2.417 240 L HA 0.144 4.485 4.340 0.002 0.000 0.268 240 L C 1.963 178.890 176.870 0.094 0.000 1.158 240 L CA -0.608 54.282 54.840 0.083 0.000 0.819 240 L CB 0.303 42.425 42.059 0.106 0.000 1.112 240 L HN 0.530 nan 8.230 nan 0.000 0.458 241 L N 1.407 122.687 121.223 0.096 0.000 2.201 241 L HA -0.214 4.127 4.340 0.002 0.000 0.212 241 L C 2.100 179.029 176.870 0.097 0.000 1.105 241 L CA 1.092 55.979 54.840 0.079 0.000 0.775 241 L CB -0.364 41.737 42.059 0.069 0.000 0.913 241 L HN 0.637 nan 8.230 nan 0.000 0.440 242 Y N 1.055 121.379 120.300 0.040 0.000 2.165 242 Y HA -0.289 4.262 4.550 0.002 0.000 0.286 242 Y C 2.518 178.437 175.900 0.033 0.000 1.155 242 Y CA 1.695 59.823 58.100 0.046 0.000 1.164 242 Y CB 0.124 38.617 38.460 0.054 0.000 0.978 242 Y HN 0.147 nan 8.280 nan 0.000 0.513 243 E N 0.441 120.726 120.200 0.141 0.000 2.072 243 E HA -0.166 4.186 4.350 0.002 0.000 0.191 243 E C 1.505 178.077 176.600 -0.047 0.000 0.985 243 E CA 1.668 58.116 56.400 0.080 0.000 0.801 243 E CB -0.281 29.498 29.700 0.132 0.000 0.750 243 E HN 0.660 nan 8.360 nan 0.000 0.452 244 E N 0.358 120.535 120.200 -0.039 0.000 2.465 244 E HA 0.317 4.668 4.350 0.002 0.000 0.195 244 E C 0.309 176.856 176.600 -0.089 0.000 1.028 244 E CA 0.166 56.532 56.400 -0.057 0.000 0.899 244 E CB 0.437 30.120 29.700 -0.028 0.000 1.032 244 E HN 0.175 nan 8.360 nan 0.000 0.468 245 A N 0.000 122.741 122.820 -0.132 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 245 A CB 0.000 18.879 19.000 -0.202 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486