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 3kk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGPTYAKT RHNLGFMVAD VLAGRIGSAF KVHKKSGAEV DATA SEQUENCE VTGRLAGTTV VLAKPRISMN ESGRQVGPLA KFYSVPPQQI VVIHDELDID DATA SEQUENCE FGRIRLKLGG GEGGHNGLRS VASALGTKNF HRVRIGVGRP PGRKDPAAFV DATA SEQUENCE LENFTSAERA EVPTIVEQAA DATELLIAQG LEPAQNTVHA W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 A N 2.920 125.746 122.820 0.010 0.000 2.258 2 A HA 0.159 4.598 4.320 0.198 0.000 0.206 2 A C 0.678 178.267 177.584 0.008 0.000 1.222 2 A CA 1.181 53.222 52.037 0.006 0.000 0.822 2 A CB -0.499 18.502 19.000 0.001 0.000 0.804 2 A HN 0.966 nan 8.150 nan 0.000 0.483 3 E N -0.736 119.473 120.200 0.015 0.000 3.783 3 E HA -0.119 4.350 4.350 0.198 0.000 0.154 3 E C -2.071 174.533 176.600 0.006 0.000 1.748 3 E CA -0.154 56.257 56.400 0.018 0.000 0.854 3 E CB -0.822 28.889 29.700 0.019 0.000 1.075 3 E HN 0.462 nan 8.360 nan 0.000 0.360 4 P HA 0.146 nan 4.420 nan 0.000 0.278 4 P C -0.440 176.839 177.300 -0.035 0.000 1.270 4 P CA -0.232 62.850 63.100 -0.030 0.000 0.800 4 P CB 0.484 32.149 31.700 -0.058 0.000 1.142 5 L N -0.541 120.648 121.223 -0.055 0.000 2.341 5 L HA 0.564 5.023 4.340 0.198 0.000 0.267 5 L C -0.770 176.056 176.870 -0.074 0.000 1.009 5 L CA -0.518 54.291 54.840 -0.052 0.000 0.819 5 L CB 1.570 43.599 42.059 -0.049 0.000 1.323 5 L HN 0.128 nan 8.230 nan 0.000 0.425 6 L N 2.395 123.582 121.223 -0.060 0.000 2.372 6 L HA 0.724 5.183 4.340 0.198 0.000 0.274 6 L C -1.263 175.580 176.870 -0.046 0.000 0.988 6 L CA -0.317 54.481 54.840 -0.070 0.000 0.833 6 L CB 1.819 43.834 42.059 -0.072 0.000 1.236 6 L HN 0.279 nan 8.230 nan 0.000 0.410 7 V N 5.507 125.395 119.914 -0.043 0.000 2.483 7 V HA 0.741 4.980 4.120 0.198 0.000 0.295 7 V C -0.404 175.682 176.094 -0.013 0.000 1.035 7 V CA -0.606 61.681 62.300 -0.021 0.000 0.896 7 V CB 1.829 33.641 31.823 -0.019 0.000 0.986 7 V HN 0.550 nan 8.190 nan 0.000 0.447 8 V N 2.488 122.402 119.914 0.001 0.000 2.841 8 V HA 0.864 5.103 4.120 0.198 0.000 0.310 8 V C 0.292 176.405 176.094 0.032 0.000 1.090 8 V CA -0.424 61.879 62.300 0.005 0.000 0.930 8 V CB 2.176 33.992 31.823 -0.013 0.000 1.014 8 V HN 1.000 nan 8.190 nan 0.000 0.425 9 G N 3.054 111.878 108.800 0.040 0.000 2.513 9 G HA2 0.731 4.810 3.960 0.198 0.000 0.317 9 G HA3 0.731 4.810 3.960 0.198 0.000 0.317 9 G C -1.277 173.734 174.900 0.184 0.000 1.277 9 G CA -0.634 44.523 45.100 0.096 0.000 0.955 9 G HN 0.579 nan 8.290 nan 0.000 0.484 10 L N 1.461 122.802 121.223 0.197 0.000 2.322 10 L HA 0.867 5.326 4.340 0.198 0.000 0.279 10 L C 0.788 177.694 176.870 0.060 0.000 1.036 10 L CA -0.359 54.587 54.840 0.177 0.000 0.807 10 L CB 1.839 43.937 42.059 0.065 0.000 1.226 10 L HN 0.809 nan 8.230 nan 0.000 0.433 11 G N 1.722 110.432 108.800 -0.150 0.000 2.342 11 G HA2 0.209 4.288 3.960 0.198 0.000 0.297 11 G HA3 0.209 4.288 3.960 0.198 0.000 0.297 11 G C -1.986 172.530 174.900 -0.641 0.000 1.313 11 G CA -0.644 43.951 45.100 -0.842 0.000 0.830 11 G HN 0.389 nan 8.290 nan 0.000 0.506 12 N N 0.484 118.778 118.700 -0.676 0.000 2.314 12 N HA 0.619 5.478 4.740 0.198 0.000 0.304 12 N C -2.713 172.668 175.510 -0.216 0.000 1.073 12 N CA -0.974 51.838 53.050 -0.396 0.000 0.822 12 N CB 2.031 40.176 38.487 -0.569 0.000 1.280 12 N HN 0.122 nan 8.380 nan 0.000 0.489 13 P HA 0.327 nan 4.420 nan 0.000 0.271 13 P C 0.080 177.474 177.300 0.158 0.000 1.216 13 P CA 0.459 63.618 63.100 0.098 0.000 0.776 13 P CB 0.470 32.215 31.700 0.075 0.000 0.881 14 G N 3.703 112.592 108.800 0.148 0.000 2.555 14 G HA2 -0.095 3.984 3.960 0.198 0.000 0.686 14 G HA3 -0.095 3.984 3.960 0.198 0.000 0.686 14 G C -2.368 172.596 174.900 0.107 0.000 1.275 14 G CA -0.822 44.357 45.100 0.131 0.000 0.871 14 G HN 0.248 nan 8.290 nan 0.000 0.603 15 P HA 0.041 nan 4.420 nan 0.000 0.216 15 P C 2.178 179.461 177.300 -0.029 0.000 1.153 15 P CA 2.121 65.232 63.100 0.018 0.000 0.844 15 P CB -0.036 31.664 31.700 -0.001 0.000 0.787 16 T N -1.446 113.046 114.554 -0.103 0.000 2.760 16 T HA -0.197 4.272 4.350 0.198 0.000 0.269 16 T C 1.088 175.542 174.700 -0.410 0.000 1.047 16 T CA 1.573 63.491 62.100 -0.303 0.000 1.139 16 T CB -0.765 67.820 68.868 -0.471 0.000 0.855 16 T HN 0.251 nan 8.240 nan 0.000 0.471 17 Y N -0.290 119.993 120.300 -0.029 0.000 2.445 17 Y HA 0.557 5.225 4.550 0.196 0.000 0.247 17 Y C 2.295 178.169 175.900 -0.044 0.000 1.129 17 Y CA -0.314 57.756 58.100 -0.048 0.000 1.251 17 Y CB -0.312 38.106 38.460 -0.070 0.000 1.176 17 Y HN 0.115 nan 8.280 nan 0.000 0.522 18 A N 1.702 124.586 122.820 0.108 0.000 2.001 18 A HA -0.294 4.145 4.320 0.198 0.000 0.224 18 A C 1.497 179.129 177.584 0.080 0.000 1.203 18 A CA 2.441 54.530 52.037 0.088 0.000 0.667 18 A CB -0.638 18.407 19.000 0.074 0.000 0.823 18 A HN 0.515 nan 8.150 nan 0.000 0.473 19 K N -0.445 119.994 120.400 0.064 0.000 3.271 19 K HA 0.274 4.713 4.320 0.198 0.000 0.192 19 K C -0.414 176.201 176.600 0.025 0.000 1.108 19 K CA 0.146 56.479 56.287 0.077 0.000 0.902 19 K CB 0.035 32.595 32.500 0.099 0.000 0.889 19 K HN 0.338 nan 8.250 nan 0.000 0.520 20 T N -2.058 112.487 114.554 -0.016 0.000 2.923 20 T HA 0.356 4.825 4.350 0.198 0.000 0.281 20 T C 1.117 175.696 174.700 -0.201 0.000 0.995 20 T CA -0.961 61.060 62.100 -0.131 0.000 0.985 20 T CB 2.012 70.847 68.868 -0.054 0.000 1.114 20 T HN 0.236 nan 8.240 nan 0.000 0.548 21 R N -0.768 119.502 120.500 -0.383 0.000 2.120 21 R HA -0.087 4.372 4.340 0.198 0.000 0.234 21 R C 1.907 178.197 176.300 -0.018 0.000 1.123 21 R CA 1.187 57.087 56.100 -0.332 0.000 0.975 21 R CB -0.542 29.486 30.300 -0.453 0.000 0.866 21 R HN 0.662 nan 8.270 nan 0.000 0.446 22 H N -0.080 118.908 119.070 -0.138 0.000 2.563 22 H HA 0.054 4.728 4.556 0.197 0.000 0.272 22 H C 0.500 175.774 175.328 -0.090 0.000 1.005 22 H CA 0.698 56.691 56.048 -0.091 0.000 1.171 22 H CB -0.017 29.660 29.762 -0.141 0.000 1.351 22 H HN 0.044 nan 8.280 nan 0.000 0.602 23 N N -0.784 117.892 118.700 -0.039 0.000 2.214 23 N HA 0.099 4.958 4.740 0.198 0.000 0.214 23 N C 1.263 176.774 175.510 0.001 0.000 1.132 23 N CA -0.039 52.933 53.050 -0.131 0.000 0.856 23 N CB 0.190 38.596 38.487 -0.135 0.000 1.020 23 N HN 0.266 nan 8.380 nan 0.000 0.509 24 L N -0.529 120.733 121.223 0.066 0.000 2.129 24 L HA -0.132 4.327 4.340 0.198 0.000 0.212 24 L C 2.234 179.177 176.870 0.121 0.000 1.087 24 L CA 1.426 56.335 54.840 0.114 0.000 0.757 24 L CB -0.524 41.608 42.059 0.121 0.000 0.896 24 L HN 0.298 nan 8.230 nan 0.000 0.434 25 G N -0.947 107.924 108.800 0.117 0.000 2.448 25 G HA2 -0.266 3.813 3.960 0.198 0.000 0.219 25 G HA3 -0.266 3.813 3.960 0.198 0.000 0.219 25 G C 1.327 176.395 174.900 0.280 0.000 1.127 25 G CA 0.299 45.498 45.100 0.166 0.000 0.766 25 G HN 0.196 nan 8.290 nan 0.000 0.552 26 F N 0.522 120.479 119.950 0.011 0.000 2.234 26 F HA 0.239 4.890 4.527 0.206 0.000 0.296 26 F C 2.841 178.654 175.800 0.022 0.000 1.089 26 F CA 0.440 58.442 58.000 0.003 0.000 1.343 26 F CB -0.345 38.653 39.000 -0.005 0.000 1.040 26 F HN 0.063 nan 8.300 nan 0.000 0.498 27 M N -0.895 118.842 119.600 0.228 0.000 2.117 27 M HA -0.178 4.421 4.480 0.198 0.000 0.262 27 M C 2.077 178.434 176.300 0.095 0.000 1.065 27 M CA 1.265 56.650 55.300 0.141 0.000 1.114 27 M CB -0.593 32.082 32.600 0.126 0.000 1.361 27 M HN -0.111 nan 8.290 nan 0.000 0.408 28 V N 0.224 120.190 119.914 0.087 0.000 2.626 28 V HA -0.190 4.049 4.120 0.198 0.000 0.252 28 V C 2.513 178.640 176.094 0.054 0.000 1.067 28 V CA 1.726 64.061 62.300 0.058 0.000 1.081 28 V CB -1.231 30.620 31.823 0.047 0.000 0.686 28 V HN 0.493 nan 8.190 nan 0.000 0.468 29 A N -0.433 122.425 122.820 0.063 0.000 1.970 29 A HA -0.160 4.279 4.320 0.198 0.000 0.216 29 A C 1.994 179.637 177.584 0.098 0.000 1.170 29 A CA 1.426 53.502 52.037 0.066 0.000 0.645 29 A CB -0.395 18.627 19.000 0.037 0.000 0.816 29 A HN 0.487 nan 8.150 nan 0.000 0.447 30 D N -0.253 120.200 120.400 0.088 0.000 2.219 30 D HA -0.074 4.685 4.640 0.198 0.000 0.205 30 D C 1.964 178.308 176.300 0.073 0.000 0.970 30 D CA 1.036 55.102 54.000 0.111 0.000 0.851 30 D CB -0.001 40.851 40.800 0.086 0.000 0.943 30 D HN 0.237 nan 8.370 nan 0.000 0.488 31 V N 0.925 120.870 119.914 0.051 0.000 2.346 31 V HA -0.145 4.094 4.120 0.198 0.000 0.244 31 V C 2.635 178.737 176.094 0.013 0.000 1.037 31 V CA 0.797 63.115 62.300 0.029 0.000 1.029 31 V CB -0.253 31.585 31.823 0.025 0.000 0.663 31 V HN 0.177 nan 8.190 nan 0.000 0.454 32 L N 0.168 121.398 121.223 0.013 0.000 2.079 32 L HA -0.190 4.269 4.340 0.198 0.000 0.210 32 L C 2.627 179.478 176.870 -0.032 0.000 1.081 32 L CA 1.580 56.416 54.840 -0.007 0.000 0.752 32 L CB -0.655 41.401 42.059 -0.004 0.000 0.896 32 L HN 0.390 nan 8.230 nan 0.000 0.433 33 A N -0.114 122.684 122.820 -0.037 0.000 2.015 33 A HA -0.069 4.370 4.320 0.198 0.000 0.219 33 A C 2.299 179.836 177.584 -0.079 0.000 1.163 33 A CA 1.418 53.392 52.037 -0.105 0.000 0.646 33 A CB -0.877 18.018 19.000 -0.174 0.000 0.806 33 A HN 0.446 nan 8.150 nan 0.000 0.448 34 G N -0.916 107.863 108.800 -0.036 0.000 2.572 34 G HA2 -0.086 3.993 3.960 0.198 0.000 0.216 34 G HA3 -0.086 3.993 3.960 0.198 0.000 0.216 34 G C 1.559 176.442 174.900 -0.028 0.000 1.133 34 G CA 0.343 45.428 45.100 -0.026 0.000 0.791 34 G HN 0.543 nan 8.290 nan 0.000 0.538 35 R N -0.596 119.886 120.500 -0.031 0.000 2.297 35 R HA 0.343 4.802 4.340 0.198 0.000 0.197 35 R C 1.680 177.957 176.300 -0.038 0.000 0.943 35 R CA 0.035 56.118 56.100 -0.029 0.000 1.038 35 R CB 0.099 30.385 30.300 -0.024 0.000 0.957 35 R HN 0.393 nan 8.270 nan 0.000 0.484 36 I N -1.875 118.663 120.570 -0.053 0.000 2.899 36 I HA 0.160 4.449 4.170 0.198 0.000 0.257 36 I C 1.562 177.642 176.117 -0.061 0.000 1.115 36 I CA 0.999 62.262 61.300 -0.062 0.000 1.451 36 I CB 0.483 38.431 38.000 -0.085 0.000 1.251 36 I HN 0.319 nan 8.210 nan 0.000 0.456 37 G N 0.242 109.000 108.800 -0.070 0.000 4.077 37 G HA2 -0.147 3.932 3.960 0.198 0.000 0.199 37 G HA3 -0.147 3.932 3.960 0.198 0.000 0.199 37 G C 0.350 175.209 174.900 -0.068 0.000 1.302 37 G CA 0.186 45.250 45.100 -0.059 0.000 0.918 37 G HN 0.400 nan 8.290 nan 0.000 0.369 38 S N 0.582 116.224 115.700 -0.096 0.000 2.745 38 S HA 0.895 5.484 4.470 0.198 0.000 0.292 38 S C 0.271 174.781 174.600 -0.150 0.000 1.133 38 S CA 0.450 58.590 58.200 -0.099 0.000 0.998 38 S CB 2.000 65.146 63.200 -0.090 0.000 1.087 38 S HN 1.809 nan 8.310 nan 0.000 0.551 39 A N 0.065 122.821 122.820 -0.107 0.000 2.269 39 A HA 0.761 5.200 4.320 0.198 0.000 0.327 39 A C -0.501 177.020 177.584 -0.105 0.000 1.112 39 A CA -0.884 51.103 52.037 -0.084 0.000 0.865 39 A CB -0.046 18.969 19.000 0.024 0.000 1.227 39 A HN 0.666 nan 8.150 nan 0.000 0.498 40 F N 0.117 120.051 119.950 -0.025 0.000 2.440 40 F HA 0.536 5.183 4.527 0.199 0.000 0.323 40 F C 0.693 176.483 175.800 -0.015 0.000 1.192 40 F CA 0.871 58.855 58.000 -0.027 0.000 1.252 40 F CB 0.821 39.795 39.000 -0.044 0.000 1.214 40 F HN 0.478 nan 8.300 nan 0.000 0.578 41 K N -0.277 120.257 120.400 0.223 0.000 2.578 41 K HA 0.456 4.894 4.320 0.198 0.000 0.269 41 K C -1.752 174.917 176.600 0.115 0.000 0.941 41 K CA -0.613 55.747 56.287 0.123 0.000 0.847 41 K CB 1.874 34.419 32.500 0.076 0.000 1.397 41 K HN 0.264 nan 8.250 nan 0.000 0.422 42 V N 3.375 123.334 119.914 0.076 0.000 2.572 42 V HA 0.074 4.312 4.120 0.198 0.000 0.291 42 V C 0.299 176.439 176.094 0.076 0.000 1.039 42 V CA -0.203 62.137 62.300 0.067 0.000 1.055 42 V CB 0.665 32.508 31.823 0.032 0.000 0.969 42 V HN 0.663 nan 8.190 nan 0.000 0.482 43 H N 6.325 125.384 119.070 -0.018 0.000 2.820 43 H HA 0.173 4.848 4.556 0.199 0.000 0.278 43 H C 1.180 176.465 175.328 -0.072 0.000 1.142 43 H CA -0.451 55.564 56.048 -0.054 0.000 1.346 43 H CB 0.903 30.620 29.762 -0.074 0.000 1.438 43 H HN 0.857 nan 8.280 nan 0.000 0.473 44 K N 3.789 124.029 120.400 -0.267 0.000 2.209 44 K HA -0.103 4.336 4.320 0.198 0.000 0.204 44 K C 0.752 177.245 176.600 -0.179 0.000 1.048 44 K CA 1.026 57.205 56.287 -0.181 0.000 0.940 44 K CB 0.206 32.614 32.500 -0.152 0.000 0.729 44 K HN 0.328 nan 8.250 nan 0.000 0.451 45 K N 0.959 121.162 120.400 -0.327 0.000 2.469 45 K HA 0.076 4.515 4.320 0.198 0.000 0.201 45 K C 0.796 177.385 176.600 -0.019 0.000 1.028 45 K CA 0.554 56.747 56.287 -0.156 0.000 1.170 45 K CB 0.629 33.029 32.500 -0.166 0.000 0.874 45 K HN 0.418 nan 8.250 nan 0.000 0.507 46 S N -2.507 113.229 115.700 0.061 0.000 3.364 46 S HA 0.167 4.756 4.470 0.198 0.000 0.257 46 S C 1.118 175.749 174.600 0.052 0.000 1.098 46 S CA 0.322 58.570 58.200 0.079 0.000 0.888 46 S CB 0.831 64.090 63.200 0.098 0.000 0.925 46 S HN 0.198 nan 8.310 nan 0.000 0.442 47 G N 1.418 110.259 108.800 0.068 0.000 2.151 47 G HA2 0.353 4.432 3.960 0.198 0.000 0.156 47 G HA3 0.353 4.432 3.960 0.198 0.000 0.156 47 G C 0.033 174.949 174.900 0.027 0.000 1.017 47 G CA -0.026 45.094 45.100 0.033 0.000 0.686 47 G HN 1.365 nan 8.290 nan 0.000 0.503 48 A N -0.680 122.165 122.820 0.040 0.000 2.437 48 A HA 0.921 5.360 4.320 0.198 0.000 0.288 48 A C -0.243 177.356 177.584 0.025 0.000 1.201 48 A CA -0.620 51.422 52.037 0.009 0.000 0.795 48 A CB 1.112 20.101 19.000 -0.017 0.000 1.359 48 A HN 0.304 nan 8.150 nan 0.000 0.435 49 E N -0.273 119.920 120.200 -0.012 0.000 2.216 49 E HA 0.558 5.027 4.350 0.198 0.000 0.279 49 E C -1.297 175.397 176.600 0.158 0.000 0.997 49 E CA -0.482 55.940 56.400 0.038 0.000 0.817 49 E CB 1.881 31.499 29.700 -0.136 0.000 1.096 49 E HN 0.333 nan 8.360 nan 0.000 0.393 50 V N 2.573 122.641 119.914 0.258 0.000 3.007 50 V HA 0.485 4.724 4.120 0.198 0.000 0.311 50 V C -0.812 175.330 176.094 0.079 0.000 1.120 50 V CA -0.826 61.584 62.300 0.182 0.000 0.980 50 V CB 2.466 34.330 31.823 0.069 0.000 1.033 50 V HN 0.404 nan 8.190 nan 0.000 0.429 51 V N 1.759 121.630 119.914 -0.072 0.000 2.777 51 V HA 0.688 4.927 4.120 0.198 0.000 0.306 51 V C -0.314 175.696 176.094 -0.139 0.000 1.112 51 V CA -0.417 61.756 62.300 -0.211 0.000 0.917 51 V CB 2.533 34.059 31.823 -0.494 0.000 1.018 51 V HN 1.072 nan 8.190 nan 0.000 0.426 52 T N 0.783 115.273 114.554 -0.106 0.000 2.908 52 T HA 0.990 5.459 4.350 0.198 0.000 0.290 52 T C 0.055 174.709 174.700 -0.076 0.000 1.034 52 T CA 0.070 62.120 62.100 -0.084 0.000 1.010 52 T CB 2.259 71.100 68.868 -0.046 0.000 1.068 52 T HN 1.466 nan 8.240 nan 0.000 0.481 53 G N 1.027 109.786 108.800 -0.069 0.000 2.498 53 G HA2 0.477 4.556 3.960 0.198 0.000 0.181 53 G HA3 0.477 4.556 3.960 0.198 0.000 0.181 53 G C -1.706 173.165 174.900 -0.049 0.000 1.169 53 G CA -0.967 44.099 45.100 -0.057 0.000 0.992 53 G HN 0.810 nan 8.290 nan 0.000 0.490 54 R N -0.701 119.771 120.500 -0.046 0.000 2.599 54 R HA 0.861 5.320 4.340 0.198 0.000 0.295 54 R C -1.770 174.506 176.300 -0.040 0.000 0.963 54 R CA -0.546 55.531 56.100 -0.039 0.000 0.883 54 R CB 1.542 31.823 30.300 -0.031 0.000 1.171 54 R HN 0.809 nan 8.270 nan 0.000 0.450 55 L N 2.962 124.162 121.223 -0.037 0.000 2.611 55 L HA 0.508 4.967 4.340 0.198 0.000 0.260 55 L C -0.579 176.272 176.870 -0.031 0.000 0.924 55 L CA 0.713 55.532 54.840 -0.036 0.000 0.901 55 L CB 2.136 44.170 42.059 -0.041 0.000 1.369 55 L HN 0.854 nan 8.230 nan 0.000 0.415 56 A N 3.481 126.285 122.820 -0.028 0.000 2.771 56 A HA 0.147 4.586 4.320 0.198 0.000 0.294 56 A C 1.496 179.066 177.584 -0.024 0.000 1.500 56 A CA 1.854 53.876 52.037 -0.025 0.000 0.829 56 A CB -2.195 16.789 19.000 -0.027 0.000 0.998 56 A HN 2.628 nan 8.150 nan 0.000 0.526 57 G N -4.254 104.532 108.800 -0.023 0.000 2.163 57 G HA2 0.282 4.361 3.960 0.198 0.000 0.213 57 G HA3 0.282 4.361 3.960 0.198 0.000 0.213 57 G C 0.647 175.534 174.900 -0.021 0.000 0.991 57 G CA 1.200 46.288 45.100 -0.021 0.000 0.653 57 G HN 2.700 nan 8.290 nan 0.000 0.518 58 T N -1.124 113.415 114.554 -0.025 0.000 2.700 58 T HA 0.513 4.982 4.350 0.198 0.000 0.307 58 T C -0.400 174.282 174.700 -0.030 0.000 1.580 58 T CA 0.614 62.699 62.100 -0.025 0.000 0.992 58 T CB 0.957 69.811 68.868 -0.025 0.000 1.577 58 T HN 0.479 nan 8.240 nan 0.000 0.496 59 T N 2.294 116.831 114.554 -0.029 0.000 2.761 59 T HA 0.484 4.953 4.350 0.198 0.000 0.287 59 T C -0.287 174.384 174.700 -0.050 0.000 0.931 59 T CA 0.033 62.112 62.100 -0.034 0.000 1.164 59 T CB -0.169 68.686 68.868 -0.022 0.000 0.876 59 T HN 0.444 nan 8.240 nan 0.000 0.534 60 V N 4.372 124.248 119.914 -0.064 0.000 2.914 60 V HA 0.588 4.827 4.120 0.198 0.000 0.314 60 V C -0.473 175.555 176.094 -0.110 0.000 1.084 60 V CA -0.729 61.523 62.300 -0.080 0.000 0.963 60 V CB 2.602 34.385 31.823 -0.067 0.000 1.025 60 V HN 0.569 nan 8.190 nan 0.000 0.432 61 V N 4.894 124.729 119.914 -0.131 0.000 2.447 61 V HA 0.442 4.681 4.120 0.198 0.000 0.292 61 V C -0.435 175.588 176.094 -0.118 0.000 1.021 61 V CA -0.329 61.871 62.300 -0.167 0.000 0.850 61 V CB 1.594 33.236 31.823 -0.302 0.000 1.005 61 V HN 0.612 nan 8.190 nan 0.000 0.426 62 L N 4.265 125.436 121.223 -0.087 0.000 2.325 62 L HA 0.940 5.399 4.340 0.198 0.000 0.279 62 L C 0.199 177.092 176.870 0.038 0.000 1.054 62 L CA -0.148 54.674 54.840 -0.030 0.000 0.804 62 L CB 1.799 43.839 42.059 -0.032 0.000 1.200 62 L HN 0.788 nan 8.230 nan 0.000 0.436 63 A N 4.120 126.975 122.820 0.057 0.000 2.609 63 A HA 0.716 5.155 4.320 0.198 0.000 0.291 63 A C -1.555 176.014 177.584 -0.026 0.000 1.096 63 A CA -0.732 51.338 52.037 0.055 0.000 0.684 63 A CB 1.946 20.939 19.000 -0.012 0.000 1.282 63 A HN 0.618 nan 8.150 nan 0.000 0.412 64 K N 1.197 121.529 120.400 -0.114 0.000 2.578 64 K HA 0.481 4.920 4.320 0.198 0.000 0.250 64 K C -2.952 173.564 176.600 -0.139 0.000 0.955 64 K CA -1.443 54.702 56.287 -0.237 0.000 0.825 64 K CB 2.334 34.500 32.500 -0.556 0.000 1.151 64 K HN 0.436 nan 8.250 nan 0.000 0.432 65 P HA 0.195 nan 4.420 nan 0.000 0.273 65 P C -0.815 176.499 177.300 0.024 0.000 1.250 65 P CA -0.533 62.568 63.100 0.002 0.000 0.793 65 P CB 0.584 32.305 31.700 0.034 0.000 1.011 66 R N 1.230 121.742 120.500 0.019 0.000 2.674 66 R HA 0.464 4.923 4.340 0.198 0.000 0.270 66 R C -1.035 175.278 176.300 0.022 0.000 1.492 66 R CA -0.052 56.063 56.100 0.026 0.000 1.624 66 R CB -0.663 29.639 30.300 0.003 0.000 1.307 66 R HN 0.440 nan 8.270 nan 0.000 0.683 67 I N -1.694 118.890 120.570 0.022 0.000 3.021 67 I HA 0.271 4.560 4.170 0.198 0.000 0.305 67 I C -0.343 175.767 176.117 -0.012 0.000 1.434 67 I CA -1.222 60.081 61.300 0.005 0.000 0.969 67 I CB 2.052 40.054 38.000 0.003 0.000 1.328 67 I HN -0.066 nan 8.210 nan 0.000 0.486 68 S N 2.427 118.112 115.700 -0.026 0.000 2.572 68 S HA 0.283 4.872 4.470 0.198 0.000 0.279 68 S C 1.120 175.697 174.600 -0.037 0.000 1.341 68 S CA -0.480 57.689 58.200 -0.053 0.000 1.043 68 S CB 0.827 63.999 63.200 -0.047 0.000 0.887 68 S HN 0.577 nan 8.310 nan 0.000 0.516 69 M N 2.516 122.088 119.600 -0.047 0.000 2.108 69 M HA -0.148 4.451 4.480 0.198 0.000 0.261 69 M C 1.784 178.080 176.300 -0.006 0.000 1.066 69 M CA 1.167 56.454 55.300 -0.021 0.000 1.107 69 M CB -0.787 31.801 32.600 -0.020 0.000 1.356 69 M HN 0.721 nan 8.290 nan 0.000 0.406 70 N N 1.193 119.887 118.700 -0.011 0.000 2.680 70 N HA -0.160 4.699 4.740 0.198 0.000 0.197 70 N C -0.016 175.493 175.510 -0.001 0.000 1.288 70 N CA 0.870 53.918 53.050 -0.003 0.000 0.924 70 N CB -0.398 38.085 38.487 -0.007 0.000 1.025 70 N HN 0.602 nan 8.380 nan 0.000 0.447 71 E N -0.747 119.451 120.200 -0.003 0.000 2.789 71 E HA 0.032 4.501 4.350 0.198 0.000 0.217 71 E C 0.226 176.825 176.600 -0.001 0.000 0.970 71 E CA -0.079 56.320 56.400 -0.002 0.000 1.201 71 E CB 0.458 30.156 29.700 -0.004 0.000 1.069 71 E HN 0.352 nan 8.360 nan 0.000 0.499 72 S N -0.199 115.501 115.700 0.001 0.000 2.671 72 S HA 0.104 4.693 4.470 0.198 0.000 0.220 72 S C 1.449 176.046 174.600 -0.005 0.000 0.951 72 S CA 0.252 58.452 58.200 0.001 0.000 0.932 72 S CB 0.251 63.456 63.200 0.007 0.000 0.777 72 S HN 0.257 nan 8.310 nan 0.000 0.508 73 G N 1.260 110.056 108.800 -0.007 0.000 3.044 73 G HA2 0.152 4.231 3.960 0.198 0.000 0.223 73 G HA3 0.152 4.231 3.960 0.198 0.000 0.223 73 G C 1.417 176.309 174.900 -0.012 0.000 1.123 73 G CA -0.565 44.526 45.100 -0.016 0.000 0.765 73 G HN 0.493 nan 8.290 nan 0.000 0.546 74 R N 0.176 120.673 120.500 -0.005 0.000 2.307 74 R HA 0.083 4.542 4.340 0.198 0.000 0.199 74 R C 1.719 178.019 176.300 -0.001 0.000 1.000 74 R CA 0.601 56.700 56.100 -0.001 0.000 1.023 74 R CB 0.109 30.410 30.300 0.002 0.000 0.908 74 R HN 0.407 nan 8.270 nan 0.000 0.473 75 Q N -0.500 119.296 119.800 -0.006 0.000 2.353 75 Q HA 0.103 4.562 4.340 0.198 0.000 0.240 75 Q C 1.746 177.735 176.000 -0.019 0.000 0.868 75 Q CA 0.130 55.928 55.803 -0.008 0.000 0.944 75 Q CB 0.858 29.592 28.738 -0.007 0.000 1.104 75 Q HN 0.062 nan 8.270 nan 0.000 0.531 76 V N 0.359 120.258 119.914 -0.025 0.000 2.649 76 V HA -0.043 4.196 4.120 0.198 0.000 0.248 76 V C 2.076 178.152 176.094 -0.030 0.000 1.054 76 V CA 1.884 64.161 62.300 -0.038 0.000 1.073 76 V CB -0.522 31.267 31.823 -0.057 0.000 0.699 76 V HN 0.446 nan 8.190 nan 0.000 0.463 77 G N 0.859 109.647 108.800 -0.020 0.000 2.434 77 G HA2 -0.140 3.938 3.960 0.198 0.000 0.214 77 G HA3 -0.140 3.938 3.960 0.198 0.000 0.214 77 G C -0.135 174.775 174.900 0.016 0.000 1.202 77 G CA 0.940 46.036 45.100 -0.007 0.000 0.788 77 G HN 0.481 nan 8.290 nan 0.000 0.539 78 P HA -0.073 nan 4.420 nan 0.000 0.215 78 P C 2.002 179.343 177.300 0.069 0.000 1.153 78 P CA 0.480 63.609 63.100 0.048 0.000 0.853 78 P CB -0.111 31.613 31.700 0.039 0.000 0.788 79 L N -0.267 120.972 121.223 0.026 0.000 2.127 79 L HA -0.148 4.311 4.340 0.198 0.000 0.211 79 L C 2.074 179.027 176.870 0.137 0.000 1.089 79 L CA 2.027 56.883 54.840 0.025 0.000 0.757 79 L CB -1.434 40.598 42.059 -0.046 0.000 0.899 79 L HN -0.111 nan 8.230 nan 0.000 0.434 80 A N -1.282 121.593 122.820 0.092 0.000 2.066 80 A HA -0.172 4.267 4.320 0.198 0.000 0.218 80 A C 2.352 180.015 177.584 0.132 0.000 1.157 80 A CA 1.536 53.634 52.037 0.102 0.000 0.670 80 A CB -0.401 18.623 19.000 0.039 0.000 0.804 80 A HN 0.461 nan 8.150 nan 0.000 0.453 81 K N -1.554 118.924 120.400 0.130 0.000 2.166 81 K HA 0.102 4.541 4.320 0.198 0.000 0.201 81 K C 1.500 178.177 176.600 0.127 0.000 1.052 81 K CA 0.670 57.022 56.287 0.108 0.000 0.969 81 K CB -0.351 32.199 32.500 0.082 0.000 0.761 81 K HN 0.288 nan 8.250 nan 0.000 0.459 82 F N 0.069 120.013 119.950 -0.010 0.000 2.154 82 F HA -0.218 4.428 4.527 0.199 0.000 0.301 82 F C 0.937 176.599 175.800 -0.230 0.000 1.087 82 F CA 1.674 59.596 58.000 -0.130 0.000 1.274 82 F CB 0.086 38.982 39.000 -0.173 0.000 1.009 82 F HN 0.101 nan 8.300 nan 0.000 0.485 83 Y N -0.972 119.433 120.300 0.175 0.000 2.467 83 Y HA 0.267 4.936 4.550 0.198 0.000 0.250 83 Y C 1.148 177.063 175.900 0.024 0.000 1.155 83 Y CA 0.283 58.430 58.100 0.078 0.000 1.249 83 Y CB -0.013 38.512 38.460 0.109 0.000 1.146 83 Y HN -0.134 nan 8.280 nan 0.000 0.524 84 S N 0.440 116.224 115.700 0.140 0.000 3.884 84 S HA -0.113 4.476 4.470 0.198 0.000 0.374 84 S C -0.433 174.215 174.600 0.079 0.000 0.971 84 S CA 0.131 58.379 58.200 0.080 0.000 1.152 84 S CB -1.855 61.370 63.200 0.041 0.000 0.877 84 S HN 0.101 nan 8.310 nan 0.000 0.491 85 V N 1.916 121.881 119.914 0.086 0.000 2.427 85 V HA 0.437 4.676 4.120 0.198 0.000 0.286 85 V C -1.461 174.660 176.094 0.045 0.000 1.034 85 V CA -1.672 60.664 62.300 0.059 0.000 0.893 85 V CB 1.194 33.048 31.823 0.051 0.000 0.982 85 V HN 0.204 nan 8.190 nan 0.000 0.452 86 P HA 0.254 nan 4.420 nan 0.000 0.274 86 P C -1.921 175.409 177.300 0.051 0.000 1.237 86 P CA -1.268 61.858 63.100 0.043 0.000 0.793 86 P CB 0.259 31.984 31.700 0.042 0.000 0.977 87 P HA -0.088 nan 4.420 nan 0.000 0.225 87 P C 0.959 178.337 177.300 0.129 0.000 1.156 87 P CA 1.144 64.294 63.100 0.083 0.000 0.787 87 P CB 0.386 32.140 31.700 0.090 0.000 0.802 88 Q N -0.570 119.300 119.800 0.117 0.000 2.403 88 Q HA 0.042 4.501 4.340 0.198 0.000 0.203 88 Q C 1.103 177.207 176.000 0.175 0.000 0.932 88 Q CA 0.550 56.449 55.803 0.161 0.000 0.945 88 Q CB 0.045 28.856 28.738 0.122 0.000 1.045 88 Q HN 0.300 nan 8.270 nan 0.000 0.511 89 Q N -0.029 119.838 119.800 0.111 0.000 2.182 89 Q HA 0.294 4.753 4.340 0.198 0.000 0.305 89 Q C -0.711 175.317 176.000 0.046 0.000 0.880 89 Q CA -0.005 55.833 55.803 0.059 0.000 1.131 89 Q CB 1.121 29.876 28.738 0.029 0.000 1.237 89 Q HN 0.278 nan 8.270 nan 0.000 0.447 90 I N 0.734 121.363 120.570 0.097 0.000 2.465 90 I HA 0.445 4.734 4.170 0.198 0.000 0.291 90 I C -0.543 175.648 176.117 0.123 0.000 1.014 90 I CA -1.119 60.222 61.300 0.067 0.000 1.093 90 I CB 2.282 40.297 38.000 0.025 0.000 1.267 90 I HN -0.211 nan 8.210 nan 0.000 0.431 91 V N 6.627 126.583 119.914 0.070 0.000 2.656 91 V HA 0.559 4.798 4.120 0.198 0.000 0.307 91 V C -0.456 175.690 176.094 0.087 0.000 1.051 91 V CA -0.691 61.669 62.300 0.099 0.000 0.893 91 V CB 2.470 34.313 31.823 0.032 0.000 0.999 91 V HN 0.402 nan 8.190 nan 0.000 0.426 92 V N 5.335 125.333 119.914 0.139 0.000 2.709 92 V HA 0.563 4.802 4.120 0.198 0.000 0.308 92 V C -0.625 175.554 176.094 0.142 0.000 1.062 92 V CA -0.442 61.933 62.300 0.126 0.000 0.901 92 V CB 2.191 34.101 31.823 0.145 0.000 1.003 92 V HN 0.718 nan 8.190 nan 0.000 0.425 93 I N 5.313 125.947 120.570 0.106 0.000 2.378 93 I HA 0.691 4.980 4.170 0.198 0.000 0.291 93 I C -0.315 175.859 176.117 0.094 0.000 0.992 93 I CA -0.349 60.993 61.300 0.070 0.000 1.154 93 I CB 1.404 39.428 38.000 0.041 0.000 1.315 93 I HN 0.988 nan 8.210 nan 0.000 0.448 94 H N 2.880 121.936 119.070 -0.024 0.000 2.933 94 H HA 0.491 5.156 4.556 0.181 0.000 0.310 94 H C -1.742 173.592 175.328 0.010 0.000 1.351 94 H CA -1.156 54.858 56.048 -0.057 0.000 1.137 94 H CB 0.887 30.502 29.762 -0.245 0.000 1.853 94 H HN 0.494 nan 8.280 nan 0.000 0.539 95 D N -0.029 120.475 120.400 0.174 0.000 2.264 95 D HA 0.338 5.097 4.640 0.198 0.000 0.249 95 D C -0.516 175.956 176.300 0.287 0.000 1.070 95 D CA -0.518 53.591 54.000 0.182 0.000 0.912 95 D CB 2.553 43.490 40.800 0.229 0.000 1.193 95 D HN 0.611 nan 8.370 nan 0.000 0.427 96 E N 1.075 121.382 120.200 0.178 0.000 2.246 96 E HA 0.265 4.734 4.350 0.198 0.000 0.266 96 E C -0.223 176.479 176.600 0.171 0.000 0.880 96 E CA -0.632 55.880 56.400 0.187 0.000 0.762 96 E CB 1.654 31.418 29.700 0.107 0.000 1.180 96 E HN 0.436 nan 8.360 nan 0.000 0.416 97 L N 2.539 123.867 121.223 0.174 0.000 2.240 97 L HA 0.106 4.565 4.340 0.198 0.000 0.211 97 L C 0.568 177.508 176.870 0.115 0.000 1.106 97 L CA 0.610 55.544 54.840 0.156 0.000 0.793 97 L CB 0.226 42.371 42.059 0.144 0.000 0.927 97 L HN 0.551 nan 8.230 nan 0.000 0.446 98 D N 0.087 120.543 120.400 0.093 0.000 2.336 98 D HA 0.283 5.042 4.640 0.198 0.000 0.228 98 D C 0.243 176.578 176.300 0.057 0.000 1.120 98 D CA 0.496 54.535 54.000 0.065 0.000 0.839 98 D CB 0.527 41.354 40.800 0.046 0.000 0.932 98 D HN 0.230 nan 8.370 nan 0.000 0.509 99 I N -0.053 120.561 120.570 0.073 0.000 2.828 99 I HA 0.150 4.439 4.170 0.198 0.000 0.302 99 I C -0.064 176.110 176.117 0.094 0.000 1.101 99 I CA -1.055 60.283 61.300 0.063 0.000 1.031 99 I CB 2.476 40.498 38.000 0.037 0.000 1.231 99 I HN -0.357 nan 8.210 nan 0.000 0.427 100 D N 2.101 122.556 120.400 0.093 0.000 2.361 100 D HA 0.044 4.803 4.640 0.198 0.000 0.239 100 D C -0.445 175.953 176.300 0.163 0.000 1.200 100 D CA 0.266 54.346 54.000 0.135 0.000 0.915 100 D CB 0.487 41.356 40.800 0.116 0.000 1.170 100 D HN 0.258 nan 8.370 nan 0.000 0.444 101 F N 1.038 121.029 119.950 0.067 0.000 2.556 101 F HA 0.380 5.015 4.527 0.181 0.000 0.344 101 F C 1.084 176.910 175.800 0.043 0.000 1.255 101 F CA 0.417 58.458 58.000 0.069 0.000 1.091 101 F CB -0.549 38.499 39.000 0.080 0.000 1.325 101 F HN 0.400 nan 8.300 nan 0.000 0.627 102 G N 3.892 112.497 108.800 -0.325 0.000 2.192 102 G HA2 -0.093 3.986 3.960 0.198 0.000 0.152 102 G HA3 -0.093 3.986 3.960 0.198 0.000 0.152 102 G C -0.360 174.468 174.900 -0.120 0.000 1.057 102 G CA -0.876 44.054 45.100 -0.284 0.000 0.748 102 G HN 0.673 nan 8.290 nan 0.000 0.488 103 R N -0.853 119.592 120.500 -0.091 0.000 2.837 103 R HA 0.883 5.342 4.340 0.198 0.000 0.271 103 R C -0.541 175.733 176.300 -0.044 0.000 0.993 103 R CA -0.698 55.376 56.100 -0.045 0.000 0.931 103 R CB 1.729 32.020 30.300 -0.016 0.000 1.206 103 R HN 0.191 nan 8.270 nan 0.000 0.474 104 I N 1.831 122.386 120.570 -0.024 0.000 2.619 104 I HA 0.579 4.868 4.170 0.198 0.000 0.292 104 I C -0.637 175.493 176.117 0.021 0.000 1.100 104 I CA -1.055 60.239 61.300 -0.009 0.000 1.043 104 I CB 1.934 39.933 38.000 -0.001 0.000 1.239 104 I HN 0.320 nan 8.210 nan 0.000 0.420 105 R N 5.306 125.824 120.500 0.029 0.000 2.740 105 R HA 0.722 5.181 4.340 0.198 0.000 0.273 105 R C -1.414 174.976 176.300 0.150 0.000 0.998 105 R CA -0.938 55.225 56.100 0.104 0.000 0.900 105 R CB 2.369 32.623 30.300 -0.077 0.000 1.223 105 R HN 0.519 nan 8.270 nan 0.000 0.466 106 L N 0.728 122.110 121.223 0.266 0.000 2.313 106 L HA 0.676 5.135 4.340 0.198 0.000 0.268 106 L C -0.006 176.934 176.870 0.117 0.000 1.010 106 L CA -0.761 54.160 54.840 0.135 0.000 0.814 106 L CB 1.719 43.825 42.059 0.079 0.000 1.304 106 L HN 0.487 nan 8.230 nan 0.000 0.441 107 K N 1.374 121.825 120.400 0.085 0.000 2.625 107 K HA 0.513 4.952 4.320 0.198 0.000 0.284 107 K C -2.354 174.240 176.600 -0.010 0.000 0.984 107 K CA -0.738 55.574 56.287 0.042 0.000 0.865 107 K CB 2.413 34.928 32.500 0.024 0.000 1.468 107 K HN 0.373 nan 8.250 nan 0.000 0.407 108 L N 2.310 123.481 121.223 -0.087 0.000 2.406 108 L HA 0.677 5.136 4.340 0.198 0.000 0.270 108 L C -0.201 176.547 176.870 -0.204 0.000 0.982 108 L CA 1.242 55.952 54.840 -0.217 0.000 0.843 108 L CB 1.145 43.028 42.059 -0.295 0.000 1.225 108 L HN 0.923 nan 8.230 nan 0.000 0.412 109 G N 2.651 111.291 108.800 -0.267 0.000 2.728 109 G HA2 0.436 4.515 3.960 0.198 0.000 0.294 109 G HA3 0.436 4.515 3.960 0.198 0.000 0.294 109 G C 0.178 174.963 174.900 -0.192 0.000 1.342 109 G CA -0.228 44.722 45.100 -0.250 0.000 0.866 109 G HN 2.357 nan 8.290 nan 0.000 0.534 110 G N -1.971 106.736 108.800 -0.156 0.000 2.447 110 G HA2 0.570 4.649 3.960 0.198 0.000 0.220 110 G HA3 0.570 4.649 3.960 0.198 0.000 0.220 110 G C 0.749 175.590 174.900 -0.099 0.000 1.261 110 G CA 0.741 45.776 45.100 -0.109 0.000 1.000 110 G HN 2.611 nan 8.290 nan 0.000 0.515 111 G N -0.731 108.029 108.800 -0.066 0.000 2.451 111 G HA2 0.586 4.665 3.960 0.198 0.000 0.303 111 G HA3 0.586 4.665 3.960 0.198 0.000 0.303 111 G C 0.812 175.689 174.900 -0.039 0.000 1.166 111 G CA 0.747 45.820 45.100 -0.046 0.000 0.884 111 G HN 0.963 nan 8.290 nan 0.000 0.514 112 E N 1.079 121.265 120.200 -0.023 0.000 2.478 112 E HA 0.140 4.609 4.350 0.198 0.000 0.194 112 E C 1.600 178.208 176.600 0.014 0.000 1.045 112 E CA 0.507 56.898 56.400 -0.014 0.000 0.868 112 E CB 0.104 29.805 29.700 0.001 0.000 0.885 112 E HN 0.981 nan 8.360 nan 0.000 0.505 113 G N 1.523 110.337 108.800 0.023 0.000 2.602 113 G HA2 -0.378 3.701 3.960 0.198 0.000 0.310 113 G HA3 -0.378 3.701 3.960 0.198 0.000 0.310 113 G C 0.809 175.741 174.900 0.054 0.000 1.183 113 G CA 0.386 45.512 45.100 0.043 0.000 0.979 113 G HN 0.631 nan 8.290 nan 0.000 0.545 114 G N -0.808 108.041 108.800 0.083 0.000 3.695 114 G HA2 0.428 4.507 3.960 0.198 0.000 0.277 114 G HA3 0.428 4.507 3.960 0.198 0.000 0.277 114 G C 0.226 175.186 174.900 0.101 0.000 1.001 114 G CA 0.757 45.903 45.100 0.077 0.000 0.837 114 G HN 0.866 nan 8.290 nan 0.000 0.492 115 H N 1.663 120.754 119.070 0.034 0.000 2.620 115 H HA 0.094 4.766 4.556 0.193 0.000 0.313 115 H C 1.408 176.750 175.328 0.024 0.000 1.075 115 H CA 0.158 56.234 56.048 0.048 0.000 1.397 115 H CB 1.334 31.086 29.762 -0.017 0.000 1.446 115 H HN 0.311 nan 8.280 nan 0.000 0.493 116 N N 2.795 121.498 118.700 0.004 0.000 2.216 116 N HA -0.089 4.770 4.740 0.198 0.000 0.183 116 N C 1.960 177.544 175.510 0.123 0.000 1.017 116 N CA 1.060 54.136 53.050 0.044 0.000 0.861 116 N CB -0.307 38.171 38.487 -0.016 0.000 0.986 116 N HN 0.544 nan 8.380 nan 0.000 0.428 117 G N 0.946 109.902 108.800 0.260 0.000 2.402 117 G HA2 -0.120 3.959 3.960 0.198 0.000 0.216 117 G HA3 -0.120 3.959 3.960 0.198 0.000 0.216 117 G C 1.483 176.456 174.900 0.121 0.000 1.162 117 G CA 0.522 45.745 45.100 0.205 0.000 0.777 117 G HN 0.278 nan 8.290 nan 0.000 0.539 118 L N -0.392 120.896 121.223 0.109 0.000 2.079 118 L HA -0.106 4.353 4.340 0.198 0.000 0.210 118 L C 3.170 180.083 176.870 0.072 0.000 1.081 118 L CA 1.144 55.993 54.840 0.015 0.000 0.752 118 L CB -0.214 41.794 42.059 -0.084 0.000 0.896 118 L HN 0.180 nan 8.230 nan 0.000 0.433 119 R N -1.292 119.251 120.500 0.071 0.000 2.115 119 R HA -0.105 4.354 4.340 0.198 0.000 0.226 119 R C 2.566 178.896 176.300 0.050 0.000 1.100 119 R CA 1.203 57.340 56.100 0.062 0.000 0.980 119 R CB -0.235 30.095 30.300 0.049 0.000 0.875 119 R HN 0.168 nan 8.270 nan 0.000 0.445 120 S N -0.071 115.654 115.700 0.042 0.000 2.402 120 S HA -0.070 4.519 4.470 0.198 0.000 0.229 120 S C 1.834 176.440 174.600 0.010 0.000 1.021 120 S CA 0.937 59.151 58.200 0.024 0.000 0.974 120 S CB 0.034 63.246 63.200 0.021 0.000 0.800 120 S HN 0.100 nan 8.310 nan 0.000 0.484 121 V N 1.732 121.648 119.914 0.003 0.000 2.346 121 V HA 0.019 4.258 4.120 0.198 0.000 0.244 121 V C 2.840 178.910 176.094 -0.040 0.000 1.037 121 V CA 1.577 63.847 62.300 -0.049 0.000 1.029 121 V CB -1.210 30.546 31.823 -0.112 0.000 0.663 121 V HN 0.573 nan 8.190 nan 0.000 0.454 122 A N -0.755 122.096 122.820 0.051 0.000 2.067 122 A HA -0.173 4.266 4.320 0.198 0.000 0.219 122 A C 2.442 180.068 177.584 0.070 0.000 1.158 122 A CA 1.818 53.929 52.037 0.123 0.000 0.661 122 A CB -0.504 18.638 19.000 0.236 0.000 0.801 122 A HN 0.475 nan 8.150 nan 0.000 0.452 123 S N -1.018 114.708 115.700 0.043 0.000 2.489 123 S HA 0.227 4.816 4.470 0.198 0.000 0.228 123 S C 1.772 176.383 174.600 0.018 0.000 0.995 123 S CA 1.067 59.286 58.200 0.030 0.000 0.934 123 S CB -0.226 62.989 63.200 0.025 0.000 0.771 123 S HN 0.713 nan 8.310 nan 0.000 0.522 124 A N 0.605 123.429 122.820 0.006 0.000 2.063 124 A HA 0.419 4.858 4.320 0.198 0.000 0.211 124 A C 1.916 179.499 177.584 -0.002 0.000 1.177 124 A CA 0.138 52.175 52.037 -0.001 0.000 0.759 124 A CB -0.262 18.731 19.000 -0.012 0.000 0.857 124 A HN 0.520 nan 8.150 nan 0.000 0.468 125 L N -1.430 119.790 121.223 -0.006 0.000 2.209 125 L HA 0.160 4.619 4.340 0.198 0.000 0.207 125 L C 1.806 178.691 176.870 0.025 0.000 1.094 125 L CA 0.926 55.765 54.840 -0.001 0.000 0.790 125 L CB -0.178 41.866 42.059 -0.024 0.000 0.932 125 L HN 0.569 nan 8.230 nan 0.000 0.447 126 G N 0.095 108.917 108.800 0.036 0.000 2.141 126 G HA2 -0.236 3.843 3.960 0.198 0.000 0.231 126 G HA3 -0.236 3.843 3.960 0.198 0.000 0.231 126 G C 0.277 175.209 174.900 0.053 0.000 0.984 126 G CA 0.261 45.384 45.100 0.039 0.000 0.660 126 G HN 0.392 nan 8.290 nan 0.000 0.525 127 T N -1.697 112.907 114.554 0.083 0.000 2.775 127 T HA 0.564 5.033 4.350 0.198 0.000 0.320 127 T C -0.307 174.499 174.700 0.178 0.000 1.597 127 T CA -0.004 62.156 62.100 0.099 0.000 1.022 127 T CB 1.061 69.980 68.868 0.085 0.000 1.485 127 T HN 0.128 nan 8.240 nan 0.000 0.494 128 K N 1.570 122.036 120.400 0.110 0.000 2.514 128 K HA 0.322 4.761 4.320 0.198 0.000 0.207 128 K C -0.109 176.390 176.600 -0.167 0.000 1.035 128 K CA -0.387 55.921 56.287 0.035 0.000 1.113 128 K CB 0.221 32.684 32.500 -0.062 0.000 0.846 128 K HN 0.201 nan 8.250 nan 0.000 0.491 129 N N 1.920 120.634 118.700 0.024 0.000 3.105 129 N HA 0.189 5.048 4.740 0.198 0.000 0.256 129 N C -1.297 174.261 175.510 0.080 0.000 1.174 129 N CA -0.122 52.897 53.050 -0.052 0.000 1.030 129 N CB 0.106 38.588 38.487 -0.009 0.000 1.305 129 N HN 0.121 nan 8.380 nan 0.000 0.509 130 F N -1.813 118.108 119.950 -0.048 0.000 2.643 130 F HA 0.526 5.169 4.527 0.194 0.000 0.314 130 F C -0.036 175.740 175.800 -0.040 0.000 1.096 130 F CA -1.359 56.633 58.000 -0.013 0.000 0.953 130 F CB 0.845 39.865 39.000 0.034 0.000 1.345 130 F HN 0.007 nan 8.300 nan 0.000 0.468 131 H N 0.220 119.398 119.070 0.181 0.000 2.551 131 H HA 0.742 5.416 4.556 0.197 0.000 0.358 131 H C -0.781 174.626 175.328 0.132 0.000 1.151 131 H CA -0.154 55.950 56.048 0.093 0.000 1.374 131 H CB 0.900 30.708 29.762 0.076 0.000 1.473 131 H HN 0.487 nan 8.280 nan 0.000 0.574 132 R N 0.575 121.197 120.500 0.203 0.000 2.725 132 R HA 0.554 5.013 4.340 0.198 0.000 0.277 132 R C -1.556 174.808 176.300 0.107 0.000 0.987 132 R CA -0.873 55.329 56.100 0.170 0.000 0.901 132 R CB 1.881 32.278 30.300 0.163 0.000 1.207 132 R HN 0.310 nan 8.270 nan 0.000 0.463 133 V N 2.991 122.942 119.914 0.061 0.000 2.349 133 V HA 0.448 4.687 4.120 0.198 0.000 0.284 133 V C -0.374 175.643 176.094 -0.129 0.000 1.014 133 V CA -0.789 61.508 62.300 -0.006 0.000 0.826 133 V CB 1.165 32.989 31.823 0.002 0.000 1.009 133 V HN 0.566 nan 8.190 nan 0.000 0.431 134 R N 5.181 125.602 120.500 -0.131 0.000 2.349 134 R HA 0.748 5.206 4.340 0.198 0.000 0.299 134 R C -0.903 175.315 176.300 -0.137 0.000 1.027 134 R CA -0.368 55.597 56.100 -0.224 0.000 0.958 134 R CB 1.566 31.796 30.300 -0.117 0.000 1.047 134 R HN 0.572 nan 8.270 nan 0.000 0.468 135 I N 1.584 122.066 120.570 -0.147 0.000 2.468 135 I HA 0.312 4.601 4.170 0.198 0.000 0.285 135 I C 0.374 176.479 176.117 -0.020 0.000 1.039 135 I CA -0.683 60.574 61.300 -0.072 0.000 1.074 135 I CB 2.208 40.172 38.000 -0.060 0.000 1.228 135 I HN 0.708 nan 8.210 nan 0.000 0.436 136 G N 3.703 112.500 108.800 -0.005 0.000 2.448 136 G HA2 0.483 4.562 3.960 0.198 0.000 0.285 136 G HA3 0.483 4.562 3.960 0.198 0.000 0.285 136 G C 0.590 175.564 174.900 0.123 0.000 1.176 136 G CA -0.285 44.852 45.100 0.060 0.000 0.852 136 G HN 0.591 nan 8.290 nan 0.000 0.530 137 V N -1.462 118.587 119.914 0.225 0.000 3.382 137 V HA 0.666 4.905 4.120 0.198 0.000 0.296 137 V C 0.960 177.288 176.094 0.390 0.000 1.529 137 V CA 0.779 63.309 62.300 0.383 0.000 1.048 137 V CB -0.494 31.544 31.823 0.360 0.000 0.878 137 V HN 2.176 nan 8.190 nan 0.000 0.442 138 G N 0.970 109.940 108.800 0.283 0.000 2.610 138 G HA2 -0.044 4.035 3.960 0.198 0.000 0.304 138 G HA3 -0.044 4.035 3.960 0.198 0.000 0.304 138 G C -0.670 174.341 174.900 0.185 0.000 1.309 138 G CA -0.318 44.920 45.100 0.229 0.000 0.906 138 G HN 0.570 nan 8.290 nan 0.000 0.521 139 R N 0.053 120.595 120.500 0.070 0.000 2.832 139 R HA 0.598 5.057 4.340 0.198 0.000 0.271 139 R C -2.280 173.825 176.300 -0.324 0.000 0.996 139 R CA -1.495 54.560 56.100 -0.075 0.000 0.977 139 R CB 1.378 31.645 30.300 -0.054 0.000 1.168 139 R HN 0.425 nan 8.270 nan 0.000 0.482 140 P HA 0.157 nan 4.420 nan 0.000 0.271 140 P C -2.449 174.623 177.300 -0.379 0.000 1.218 140 P CA -0.986 61.646 63.100 -0.781 0.000 0.780 140 P CB 0.102 31.421 31.700 -0.635 0.000 0.901 141 P HA 0.238 nan 4.420 nan 0.000 0.279 141 P C 0.797 178.032 177.300 -0.108 0.000 1.318 141 P CA 0.568 63.578 63.100 -0.150 0.000 0.819 141 P CB 0.304 31.947 31.700 -0.096 0.000 0.927 142 G N 4.076 112.824 108.800 -0.086 0.000 2.557 142 G HA2 -0.343 3.736 3.960 0.198 0.000 0.292 142 G HA3 -0.343 3.736 3.960 0.198 0.000 0.292 142 G C 0.525 175.388 174.900 -0.062 0.000 1.162 142 G CA 0.162 45.226 45.100 -0.061 0.000 0.964 142 G HN 0.613 nan 8.290 nan 0.000 0.541 143 R N 1.121 121.591 120.500 -0.050 0.000 2.865 143 R HA 0.495 4.954 4.340 0.198 0.000 0.370 143 R C 0.249 176.523 176.300 -0.042 0.000 1.168 143 R CA 0.179 56.254 56.100 -0.043 0.000 1.058 143 R CB -0.166 30.117 30.300 -0.029 0.000 1.419 143 R HN 0.501 nan 8.270 nan 0.000 0.580 144 K N 0.346 120.709 120.400 -0.061 0.000 2.156 144 K HA 0.121 4.560 4.320 0.198 0.000 0.271 144 K C -0.825 175.742 176.600 -0.054 0.000 0.995 144 K CA -0.725 55.532 56.287 -0.050 0.000 0.890 144 K CB 1.004 33.468 32.500 -0.059 0.000 1.073 144 K HN 0.091 nan 8.250 nan 0.000 0.454 145 D N 4.251 124.640 120.400 -0.019 0.000 2.382 145 D HA 0.065 4.824 4.640 0.198 0.000 0.245 145 D C -1.676 174.635 176.300 0.019 0.000 1.120 145 D CA -1.854 52.140 54.000 -0.009 0.000 0.890 145 D CB 1.579 42.377 40.800 -0.002 0.000 1.201 145 D HN 0.362 nan 8.370 nan 0.000 0.433 146 P HA -0.086 nan 4.420 nan 0.000 0.218 146 P C 0.569 177.908 177.300 0.065 0.000 1.148 146 P CA 1.181 64.314 63.100 0.056 0.000 0.822 146 P CB 0.257 31.973 31.700 0.026 0.000 0.784 147 A N -1.082 121.745 122.820 0.013 0.000 2.178 147 A HA 0.320 4.759 4.320 0.198 0.000 0.211 147 A C 2.022 179.581 177.584 -0.043 0.000 1.157 147 A CA 1.114 53.127 52.037 -0.039 0.000 0.780 147 A CB -0.791 18.179 19.000 -0.050 0.000 0.828 147 A HN 0.185 nan 8.150 nan 0.000 0.476 148 A N -1.605 121.222 122.820 0.013 0.000 2.115 148 A HA 0.297 4.736 4.320 0.198 0.000 0.211 148 A C 1.653 179.264 177.584 0.046 0.000 1.169 148 A CA 0.599 52.643 52.037 0.012 0.000 0.787 148 A CB -0.472 18.542 19.000 0.023 0.000 0.858 148 A HN 0.546 nan 8.150 nan 0.000 0.474 149 F N 1.441 121.348 119.950 -0.072 0.000 2.234 149 F HA -0.103 4.442 4.527 0.030 0.000 0.299 149 F C 1.847 177.594 175.800 -0.089 0.000 1.087 149 F CA 1.847 59.807 58.000 -0.066 0.000 1.340 149 F CB 0.050 39.022 39.000 -0.046 0.000 1.031 149 F HN 0.083 nan 8.300 nan 0.000 0.500 150 V N -1.623 118.140 119.914 -0.252 0.000 3.573 150 V HA 0.049 4.288 4.120 0.198 0.000 0.270 150 V C 1.457 177.359 176.094 -0.319 0.000 1.221 150 V CA 0.862 62.935 62.300 -0.379 0.000 1.163 150 V CB -0.695 30.948 31.823 -0.301 0.000 0.847 150 V HN 0.319 nan 8.190 nan 0.000 0.468 151 L N 0.226 121.308 121.223 -0.236 0.000 2.667 151 L HA 0.425 4.884 4.340 0.198 0.000 0.232 151 L C 1.070 177.857 176.870 -0.138 0.000 1.138 151 L CA 0.467 55.221 54.840 -0.144 0.000 0.921 151 L CB 0.120 42.135 42.059 -0.073 0.000 1.180 151 L HN 0.419 nan 8.230 nan 0.000 0.487 152 E N -0.983 119.087 120.200 -0.216 0.000 2.302 152 E HA 0.234 4.703 4.350 0.198 0.000 0.255 152 E C -0.359 176.090 176.600 -0.252 0.000 1.099 152 E CA -0.726 55.559 56.400 -0.190 0.000 0.929 152 E CB 0.787 30.385 29.700 -0.169 0.000 1.203 152 E HN 0.177 nan 8.360 nan 0.000 0.459 153 N N -0.068 118.524 118.700 -0.180 0.000 2.434 153 N HA 0.235 5.094 4.740 0.198 0.000 0.266 153 N C -0.726 174.680 175.510 -0.173 0.000 1.223 153 N CA -0.405 52.545 53.050 -0.167 0.000 0.972 153 N CB 0.559 39.023 38.487 -0.039 0.000 1.207 153 N HN 0.153 nan 8.380 nan 0.000 0.525 154 F N 0.116 120.048 119.950 -0.030 0.000 2.406 154 F HA 0.096 4.746 4.527 0.205 0.000 0.327 154 F C 1.693 177.478 175.800 -0.025 0.000 1.153 154 F CA -0.568 57.416 58.000 -0.027 0.000 1.218 154 F CB 0.650 39.656 39.000 0.010 0.000 1.215 154 F HN 0.390 nan 8.300 nan 0.000 0.570 155 T N -2.026 112.640 114.554 0.187 0.000 2.732 155 T HA 0.111 4.580 4.350 0.198 0.000 0.287 155 T C 1.068 175.811 174.700 0.072 0.000 0.993 155 T CA -0.605 61.546 62.100 0.086 0.000 0.966 155 T CB 1.025 69.917 68.868 0.040 0.000 1.047 155 T HN 0.500 nan 8.240 nan 0.000 0.527 156 S N 0.179 115.902 115.700 0.038 0.000 2.387 156 S HA 0.050 4.639 4.470 0.198 0.000 0.226 156 S C 2.374 176.978 174.600 0.008 0.000 1.026 156 S CA 0.785 59.001 58.200 0.025 0.000 0.972 156 S CB -0.879 62.333 63.200 0.019 0.000 0.814 156 S HN 0.853 nan 8.310 nan 0.000 0.477 157 A N 1.214 124.030 122.820 -0.006 0.000 2.066 157 A HA -0.014 4.425 4.320 0.198 0.000 0.218 157 A C 1.795 179.362 177.584 -0.028 0.000 1.157 157 A CA 0.861 52.888 52.037 -0.016 0.000 0.670 157 A CB -0.261 18.725 19.000 -0.023 0.000 0.804 157 A HN 0.542 nan 8.150 nan 0.000 0.453 158 E N -0.895 119.273 120.200 -0.054 0.000 2.318 158 E HA -0.028 4.441 4.350 0.198 0.000 0.193 158 E C 1.991 178.539 176.600 -0.087 0.000 0.998 158 E CA 0.199 56.548 56.400 -0.084 0.000 0.859 158 E CB -0.005 29.591 29.700 -0.173 0.000 0.812 158 E HN 0.461 nan 8.360 nan 0.000 0.492 159 R N 0.841 121.307 120.500 -0.057 0.000 2.148 159 R HA -0.010 4.448 4.340 0.198 0.000 0.227 159 R C 1.860 178.135 176.300 -0.042 0.000 1.103 159 R CA 1.141 57.207 56.100 -0.058 0.000 0.983 159 R CB -0.002 30.302 30.300 0.007 0.000 0.874 159 R HN 0.077 nan 8.270 nan 0.000 0.451 160 A N -0.062 122.747 122.820 -0.019 0.000 2.251 160 A HA 0.043 4.482 4.320 0.198 0.000 0.209 160 A C 1.044 178.623 177.584 -0.007 0.000 1.187 160 A CA 0.438 52.470 52.037 -0.008 0.000 0.823 160 A CB 0.116 19.117 19.000 0.002 0.000 0.846 160 A HN 0.190 nan 8.150 nan 0.000 0.486 161 E N -0.652 119.543 120.200 -0.008 0.000 2.473 161 E HA 0.051 4.520 4.350 0.198 0.000 0.204 161 E C 1.538 178.111 176.600 -0.045 0.000 0.994 161 E CA 0.350 56.751 56.400 0.001 0.000 0.945 161 E CB 0.211 29.956 29.700 0.076 0.000 0.990 161 E HN 0.360 nan 8.360 nan 0.000 0.493 162 V N 1.926 121.788 119.914 -0.087 0.000 2.343 162 V HA -0.152 4.087 4.120 0.198 0.000 0.247 162 V C -0.628 175.427 176.094 -0.066 0.000 1.051 162 V CA 1.737 63.964 62.300 -0.121 0.000 1.036 162 V CB -1.257 30.443 31.823 -0.205 0.000 0.654 162 V HN 0.110 nan 8.190 nan 0.000 0.451 163 P HA -0.061 nan 4.420 nan 0.000 0.223 163 P C 1.694 178.981 177.300 -0.022 0.000 1.151 163 P CA 1.257 64.345 63.100 -0.020 0.000 0.787 163 P CB -0.095 31.600 31.700 -0.009 0.000 0.788 164 T N -0.821 113.715 114.554 -0.030 0.000 2.812 164 T HA -0.019 4.450 4.350 0.198 0.000 0.264 164 T C 1.729 176.405 174.700 -0.040 0.000 1.042 164 T CA 0.893 62.976 62.100 -0.029 0.000 1.140 164 T CB -0.597 68.255 68.868 -0.027 0.000 0.870 164 T HN 0.100 nan 8.240 nan 0.000 0.445 165 I N 1.160 121.693 120.570 -0.062 0.000 2.394 165 I HA -0.099 4.190 4.170 0.198 0.000 0.251 165 I C 2.317 178.402 176.117 -0.053 0.000 1.136 165 I CA 0.800 62.053 61.300 -0.079 0.000 1.425 165 I CB -0.459 37.457 38.000 -0.139 0.000 1.079 165 I HN 0.092 nan 8.210 nan 0.000 0.425 166 V N 0.763 120.656 119.914 -0.035 0.000 2.594 166 V HA -0.197 4.042 4.120 0.198 0.000 0.253 166 V C 2.429 178.518 176.094 -0.009 0.000 1.069 166 V CA 1.510 63.802 62.300 -0.013 0.000 1.082 166 V CB -0.626 31.199 31.823 0.004 0.000 0.680 166 V HN 0.410 nan 8.190 nan 0.000 0.469 167 E N -0.067 120.125 120.200 -0.013 0.000 2.107 167 E HA -0.203 4.266 4.350 0.198 0.000 0.191 167 E C 2.234 178.827 176.600 -0.013 0.000 0.982 167 E CA 0.939 57.333 56.400 -0.010 0.000 0.809 167 E CB -0.156 29.538 29.700 -0.010 0.000 0.756 167 E HN 0.660 nan 8.360 nan 0.000 0.459 168 Q N 0.165 119.954 119.800 -0.019 0.000 2.224 168 Q HA -0.038 4.421 4.340 0.198 0.000 0.203 168 Q C 1.973 177.963 176.000 -0.016 0.000 0.970 168 Q CA 1.194 56.986 55.803 -0.019 0.000 0.865 168 Q CB -0.012 28.710 28.738 -0.025 0.000 0.922 168 Q HN 0.207 nan 8.270 nan 0.000 0.445 169 A N 0.327 123.136 122.820 -0.017 0.000 1.970 169 A HA 0.029 4.468 4.320 0.198 0.000 0.216 169 A C 2.155 179.734 177.584 -0.008 0.000 1.170 169 A CA 1.194 53.223 52.037 -0.014 0.000 0.645 169 A CB -0.441 18.550 19.000 -0.015 0.000 0.816 169 A HN 0.379 nan 8.150 nan 0.000 0.447 170 A N 0.055 122.872 122.820 -0.006 0.000 1.897 170 A HA -0.122 4.317 4.320 0.198 0.000 0.215 170 A C 1.753 179.331 177.584 -0.009 0.000 1.181 170 A CA 1.674 53.708 52.037 -0.005 0.000 0.620 170 A CB -0.483 18.515 19.000 -0.002 0.000 0.821 170 A HN 0.395 nan 8.150 nan 0.000 0.443 171 D N 0.196 120.590 120.400 -0.009 0.000 2.149 171 D HA -0.071 4.688 4.640 0.198 0.000 0.198 171 D C 2.098 178.391 176.300 -0.012 0.000 0.990 171 D CA 1.464 55.458 54.000 -0.011 0.000 0.839 171 D CB -0.261 40.533 40.800 -0.010 0.000 0.948 171 D HN 0.428 nan 8.370 nan 0.000 0.460 172 A N -0.113 122.701 122.820 -0.010 0.000 2.066 172 A HA -0.070 4.369 4.320 0.198 0.000 0.218 172 A C 2.278 179.853 177.584 -0.014 0.000 1.157 172 A CA 1.345 53.376 52.037 -0.010 0.000 0.670 172 A CB -0.394 18.603 19.000 -0.005 0.000 0.804 172 A HN 0.151 nan 8.150 nan 0.000 0.453 173 T N -0.060 114.486 114.554 -0.014 0.000 2.942 173 T HA -0.061 4.408 4.350 0.198 0.000 0.265 173 T C 1.609 176.295 174.700 -0.025 0.000 1.062 173 T CA 1.320 63.410 62.100 -0.017 0.000 1.139 173 T CB -0.132 68.728 68.868 -0.012 0.000 0.883 173 T HN 0.623 nan 8.240 nan 0.000 0.468 174 E N 0.471 120.657 120.200 -0.022 0.000 2.274 174 E HA 0.001 4.470 4.350 0.198 0.000 0.194 174 E C 1.901 178.484 176.600 -0.027 0.000 0.996 174 E CA 0.461 56.846 56.400 -0.025 0.000 0.840 174 E CB -0.075 29.612 29.700 -0.022 0.000 0.772 174 E HN 0.269 nan 8.360 nan 0.000 0.491 175 L N 0.817 122.024 121.223 -0.026 0.000 2.209 175 L HA -0.034 4.425 4.340 0.198 0.000 0.207 175 L C 2.058 178.908 176.870 -0.034 0.000 1.094 175 L CA 0.792 55.616 54.840 -0.027 0.000 0.790 175 L CB -0.051 41.994 42.059 -0.024 0.000 0.932 175 L HN 0.131 nan 8.230 nan 0.000 0.447 176 L N -0.973 120.226 121.223 -0.039 0.000 2.046 176 L HA -0.249 4.210 4.340 0.198 0.000 0.208 176 L C 2.382 179.214 176.870 -0.062 0.000 1.077 176 L CA 1.597 56.407 54.840 -0.051 0.000 0.747 176 L CB -0.134 41.890 42.059 -0.058 0.000 0.896 176 L HN 0.273 nan 8.230 nan 0.000 0.432 177 I N -0.326 120.208 120.570 -0.060 0.000 2.252 177 I HA -0.229 4.060 4.170 0.198 0.000 0.245 177 I C 2.343 178.433 176.117 -0.045 0.000 1.102 177 I CA 1.216 62.481 61.300 -0.060 0.000 1.385 177 I CB -0.282 37.686 38.000 -0.053 0.000 1.064 177 I HN 0.255 nan 8.210 nan 0.000 0.414 178 A N -0.963 121.836 122.820 -0.036 0.000 2.275 178 A HA -0.015 4.423 4.320 0.198 0.000 0.212 178 A C 1.971 179.540 177.584 -0.025 0.000 1.201 178 A CA 0.520 52.540 52.037 -0.028 0.000 0.843 178 A CB 0.016 19.002 19.000 -0.025 0.000 0.873 178 A HN 0.499 nan 8.150 nan 0.000 0.492 179 Q N -2.014 117.770 119.800 -0.027 0.000 2.330 179 Q HA 0.421 4.880 4.340 0.198 0.000 0.254 179 Q C 0.457 176.444 176.000 -0.022 0.000 0.777 179 Q CA 0.807 56.596 55.803 -0.023 0.000 0.972 179 Q CB 1.156 29.880 28.738 -0.023 0.000 1.236 179 Q HN 0.905 nan 8.270 nan 0.000 0.508 180 G N 0.263 109.047 108.800 -0.027 0.000 2.459 180 G HA2 -0.134 3.945 3.960 0.198 0.000 0.685 180 G HA3 -0.134 3.945 3.960 0.198 0.000 0.685 180 G C -0.410 174.478 174.900 -0.020 0.000 1.303 180 G CA -0.248 44.839 45.100 -0.021 0.000 0.907 180 G HN 0.168 nan 8.290 nan 0.000 0.632 181 L N 0.515 121.737 121.223 -0.001 0.000 1.973 181 L HA 0.211 4.670 4.340 0.198 0.000 0.208 181 L C 2.632 179.491 176.870 -0.019 0.000 1.073 181 L CA 3.097 57.942 54.840 0.008 0.000 0.746 181 L CB -0.801 41.297 42.059 0.063 0.000 0.891 181 L HN 0.796 nan 8.230 nan 0.000 0.433 182 E N 0.202 120.394 120.200 -0.013 0.000 2.049 182 E HA -0.196 4.273 4.350 0.198 0.000 0.198 182 E C -0.527 176.049 176.600 -0.041 0.000 1.007 182 E CA 2.357 58.742 56.400 -0.026 0.000 0.809 182 E CB -1.564 28.128 29.700 -0.012 0.000 0.749 182 E HN 0.524 nan 8.360 nan 0.000 0.450 183 P HA -0.118 nan 4.420 nan 0.000 0.218 183 P C 0.772 178.042 177.300 -0.050 0.000 1.149 183 P CA 1.659 64.738 63.100 -0.034 0.000 0.817 183 P CB 0.094 31.780 31.700 -0.023 0.000 0.785 184 A N -0.394 122.392 122.820 -0.057 0.000 2.167 184 A HA -0.101 4.338 4.320 0.198 0.000 0.214 184 A C 2.276 179.785 177.584 -0.124 0.000 1.151 184 A CA 0.849 52.845 52.037 -0.069 0.000 0.735 184 A CB -1.021 17.946 19.000 -0.055 0.000 0.802 184 A HN 0.174 nan 8.150 nan 0.000 0.467 185 Q N -0.608 119.090 119.800 -0.170 0.000 2.331 185 Q HA 0.034 4.493 4.340 0.198 0.000 0.203 185 Q C 1.829 177.662 176.000 -0.278 0.000 0.944 185 Q CA 0.617 56.208 55.803 -0.354 0.000 0.892 185 Q CB -0.019 28.542 28.738 -0.296 0.000 0.983 185 Q HN 0.695 nan 8.270 nan 0.000 0.482 186 N N -1.130 117.496 118.700 -0.124 0.000 2.446 186 N HA -0.044 4.815 4.740 0.198 0.000 0.179 186 N C 0.760 176.257 175.510 -0.023 0.000 1.054 186 N CA 1.094 54.113 53.050 -0.052 0.000 0.905 186 N CB 0.428 38.898 38.487 -0.029 0.000 0.973 186 N HN 0.179 nan 8.380 nan 0.000 0.448 187 T N -0.621 113.913 114.554 -0.034 0.000 3.010 187 T HA 0.083 4.552 4.350 0.198 0.000 0.252 187 T C 1.897 176.606 174.700 0.015 0.000 1.047 187 T CA 0.253 62.348 62.100 -0.007 0.000 1.140 187 T CB 0.346 69.206 68.868 -0.013 0.000 0.885 187 T HN -0.064 nan 8.240 nan 0.000 0.464 188 V N 0.532 120.452 119.914 0.010 0.000 3.052 188 V HA 0.083 4.322 4.120 0.198 0.000 0.254 188 V C 1.119 177.327 176.094 0.191 0.000 1.100 188 V CA 0.712 63.056 62.300 0.072 0.000 1.112 188 V CB -0.432 31.427 31.823 0.060 0.000 0.738 188 V HN 0.549 nan 8.190 nan 0.000 0.469 189 H N -1.059 118.022 119.070 0.018 0.000 2.490 189 H HA 0.658 5.334 4.556 0.200 0.000 0.354 189 H C 0.026 175.381 175.328 0.045 0.000 1.365 189 H CA -0.053 56.012 56.048 0.028 0.000 1.413 189 H CB 1.364 31.142 29.762 0.027 0.000 1.631 189 H HN 0.416 nan 8.280 nan 0.000 0.607 190 A N 0.027 122.937 122.820 0.150 0.000 2.583 190 A HA 0.296 4.735 4.320 0.198 0.000 0.289 190 A C -1.345 176.347 177.584 0.180 0.000 1.151 190 A CA -0.612 51.503 52.037 0.130 0.000 0.695 190 A CB 0.359 19.418 19.000 0.098 0.000 1.290 190 A HN 0.747 nan 8.150 nan 0.000 0.419 191 W N 0.000 121.303 121.300 0.004 0.000 2.388 191 W HA 0.000 4.778 4.660 0.197 0.000 0.303 191 W CA 0.000 57.346 57.345 0.002 0.000 1.226 191 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535