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 2vee_1_D DATA FIRST_RESID 6 DATA SEQUENCE IPGYTYGETE NRAPFNLEDL KLLKEAVMFT AEDEEYIQKA GEVLEDQVEE DATA SEQUENCE ILDTWYGFVG SHPHLLYYFT SPDGTPNEKY LAAVRKRFSR WILDTSNRSY DATA SEQUENCE DQAWLDYQYE IGLRHHRTKK NQTDNVESVP NIGYRYLVAF IYPITATMKP DATA SEQUENCE FLARKGHTPE EVEKMYQAWF KATTLQVALW SYPYVKYGDF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.222 176.117 0.175 0.000 1.063 6 I CA 0.000 61.368 61.300 0.114 0.000 1.566 6 I CB 0.000 38.029 38.000 0.048 0.000 1.214 7 P HA 0.213 nan 4.420 nan 0.000 0.266 7 P C 1.101 178.505 177.300 0.173 0.000 1.195 7 P CA 0.956 64.139 63.100 0.139 0.000 0.768 7 P CB 0.769 32.534 31.700 0.108 0.000 0.838 8 G N 1.467 110.361 108.800 0.158 0.000 2.284 8 G HA2 -0.327 3.635 3.960 0.003 0.000 0.261 8 G HA3 -0.327 3.635 3.960 0.003 0.000 0.261 8 G C 0.035 175.082 174.900 0.246 0.000 0.997 8 G CA 0.035 45.234 45.100 0.165 0.000 0.621 8 G HN 0.603 nan 8.290 nan 0.000 0.534 9 Y N 2.809 123.199 120.300 0.149 0.000 2.531 9 Y HA 0.443 4.994 4.550 0.002 0.000 0.347 9 Y C 1.333 177.318 175.900 0.140 0.000 1.024 9 Y CA 0.653 58.860 58.100 0.178 0.000 1.306 9 Y CB 0.810 39.347 38.460 0.128 0.000 1.149 9 Y HN 0.334 nan 8.280 nan 0.000 0.527 10 T N 2.514 116.976 114.554 -0.153 0.000 3.380 10 T HA 0.131 4.483 4.350 0.003 0.000 0.289 10 T C -0.407 174.124 174.700 -0.281 0.000 1.012 10 T CA -0.413 61.603 62.100 -0.140 0.000 0.944 10 T CB -1.162 67.734 68.868 0.047 0.000 1.172 10 T HN 0.568 nan 8.240 nan 0.000 0.502 11 Y N 2.019 121.663 120.300 -1.093 0.000 2.721 11 Y HA 0.318 4.870 4.550 0.002 0.000 0.329 11 Y C 1.580 177.243 175.900 -0.395 0.000 1.211 11 Y CA 1.732 59.241 58.100 -0.985 0.000 1.512 11 Y CB -0.056 37.688 38.460 -1.193 0.000 1.249 11 Y HN 0.603 nan 8.280 nan 0.000 0.549 12 G N 3.766 112.414 108.800 -0.254 0.000 2.225 12 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 12 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 12 G C 0.219 175.091 174.900 -0.047 0.000 0.988 12 G CA 0.444 45.503 45.100 -0.067 0.000 0.625 12 G HN 0.784 nan 8.290 nan 0.000 0.527 13 E N 0.205 120.371 120.200 -0.057 0.000 3.729 13 E HA 0.375 4.727 4.350 0.003 0.000 0.195 13 E C -0.102 176.485 176.600 -0.021 0.000 1.005 13 E CA -0.270 56.112 56.400 -0.029 0.000 1.356 13 E CB 0.262 29.951 29.700 -0.020 0.000 1.138 13 E HN 0.164 nan 8.360 nan 0.000 0.450 14 T N 1.380 115.922 114.554 -0.020 0.000 2.926 14 T HA 0.005 4.357 4.350 0.003 0.000 0.307 14 T C 0.831 175.516 174.700 -0.026 0.000 1.059 14 T CA -0.011 62.080 62.100 -0.014 0.000 1.122 14 T CB 1.086 69.945 68.868 -0.015 0.000 0.972 14 T HN 0.164 nan 8.240 nan 0.000 0.545 15 E N 1.612 121.794 120.200 -0.030 0.000 2.516 15 E HA 0.070 4.422 4.350 0.003 0.000 0.199 15 E C 0.067 176.650 176.600 -0.028 0.000 1.069 15 E CA 0.461 56.843 56.400 -0.030 0.000 0.876 15 E CB -0.008 29.672 29.700 -0.033 0.000 0.843 15 E HN 0.495 nan 8.360 nan 0.000 0.530 16 N N -0.838 117.847 118.700 -0.025 0.000 2.264 16 N HA 0.239 4.980 4.740 0.003 0.000 0.288 16 N C -1.295 174.186 175.510 -0.047 0.000 1.094 16 N CA -0.869 52.171 53.050 -0.016 0.000 0.817 16 N CB 1.221 39.738 38.487 0.050 0.000 1.604 16 N HN -0.129 nan 8.380 nan 0.000 0.473 17 R N 2.242 122.681 120.500 -0.102 0.000 2.390 17 R HA 0.671 5.013 4.340 0.003 0.000 0.291 17 R C -0.551 175.540 176.300 -0.348 0.000 1.070 17 R CA -0.300 55.695 56.100 -0.175 0.000 1.014 17 R CB 0.528 30.737 30.300 -0.152 0.000 1.007 17 R HN 0.503 nan 8.270 nan 0.000 0.466 18 A N 5.298 127.824 122.820 -0.489 0.000 2.466 18 A HA 0.234 4.555 4.320 0.003 0.000 0.238 18 A C -1.576 175.354 177.584 -1.088 0.000 1.074 18 A CA -0.974 50.434 52.037 -1.049 0.000 0.774 18 A CB -0.132 18.140 19.000 -1.213 0.000 1.015 18 A HN 0.894 nan 8.150 nan 0.000 0.498 19 P HA 0.105 nan 4.420 nan 0.000 0.249 19 P C -0.356 176.591 177.300 -0.588 0.000 1.229 19 P CA 0.483 63.019 63.100 -0.940 0.000 0.788 19 P CB -0.196 30.785 31.700 -1.199 0.000 1.072 20 F N 0.628 120.341 119.950 -0.394 0.000 2.492 20 F HA 0.604 5.133 4.527 0.003 0.000 0.327 20 F C 0.312 176.064 175.800 -0.081 0.000 1.079 20 F CA -1.680 56.241 58.000 -0.133 0.000 0.967 20 F CB 0.284 39.281 39.000 -0.005 0.000 1.169 20 F HN -0.240 nan 8.300 nan 0.000 0.472 21 N N 1.539 120.338 118.700 0.165 0.000 2.671 21 N HA 0.405 5.146 4.740 0.003 0.000 0.303 21 N C 0.088 175.695 175.510 0.161 0.000 1.277 21 N CA -0.971 52.143 53.050 0.106 0.000 0.933 21 N CB 0.589 39.107 38.487 0.052 0.000 1.190 21 N HN 0.730 nan 8.380 nan 0.000 0.600 22 L N -1.388 119.908 121.223 0.121 0.000 2.291 22 L HA 0.006 4.347 4.340 0.003 0.000 0.214 22 L C 2.079 179.007 176.870 0.097 0.000 1.120 22 L CA 1.012 55.926 54.840 0.123 0.000 0.799 22 L CB -0.402 41.717 42.059 0.101 0.000 0.925 22 L HN 0.683 nan 8.230 nan 0.000 0.446 23 E N 0.690 120.939 120.200 0.080 0.000 2.047 23 E HA -0.216 4.136 4.350 0.003 0.000 0.191 23 E C 1.684 178.324 176.600 0.066 0.000 0.987 23 E CA 1.527 57.964 56.400 0.062 0.000 0.799 23 E CB -0.063 29.666 29.700 0.049 0.000 0.752 23 E HN 0.318 nan 8.360 nan 0.000 0.449 24 D N 0.107 120.562 120.400 0.092 0.000 2.133 24 D HA -0.182 4.460 4.640 0.003 0.000 0.195 24 D C 1.975 178.318 176.300 0.072 0.000 0.997 24 D CA 1.149 55.205 54.000 0.093 0.000 0.840 24 D CB -0.359 40.546 40.800 0.175 0.000 0.947 24 D HN 0.233 nan 8.370 nan 0.000 0.452 25 L N 1.208 122.498 121.223 0.111 0.000 2.093 25 L HA -0.105 4.236 4.340 0.003 0.000 0.208 25 L C 2.046 178.951 176.870 0.058 0.000 1.085 25 L CA 1.719 56.621 54.840 0.103 0.000 0.755 25 L CB -0.439 41.730 42.059 0.182 0.000 0.904 25 L HN -0.143 nan 8.230 nan 0.000 0.435 26 K N -0.619 119.817 120.400 0.060 0.000 2.057 26 K HA -0.144 4.177 4.320 0.003 0.000 0.207 26 K C 2.058 178.675 176.600 0.028 0.000 1.049 26 K CA 1.608 57.922 56.287 0.045 0.000 0.931 26 K CB -0.177 32.351 32.500 0.045 0.000 0.714 26 K HN 0.430 nan 8.250 nan 0.000 0.440 27 L N 0.715 121.948 121.223 0.017 0.000 2.093 27 L HA -0.168 4.174 4.340 0.003 0.000 0.208 27 L C 2.445 179.303 176.870 -0.020 0.000 1.085 27 L CA 0.393 55.232 54.840 -0.003 0.000 0.755 27 L CB -0.337 41.715 42.059 -0.010 0.000 0.904 27 L HN 0.229 nan 8.230 nan 0.000 0.435 28 L N 0.069 121.276 121.223 -0.028 0.000 2.072 28 L HA -0.155 4.186 4.340 0.003 0.000 0.205 28 L C 2.477 179.326 176.870 -0.034 0.000 1.079 28 L CA 1.702 56.510 54.840 -0.053 0.000 0.752 28 L CB -0.488 41.527 42.059 -0.072 0.000 0.906 28 L HN 0.067 nan 8.230 nan 0.000 0.436 29 K N -0.552 119.842 120.400 -0.010 0.000 2.074 29 K HA -0.233 4.088 4.320 0.003 0.000 0.209 29 K C 1.999 178.634 176.600 0.058 0.000 1.048 29 K CA 1.973 58.280 56.287 0.033 0.000 0.926 29 K CB -0.131 32.416 32.500 0.079 0.000 0.713 29 K HN 0.403 nan 8.250 nan 0.000 0.444 30 E N -0.056 120.162 120.200 0.029 0.000 2.110 30 E HA -0.169 4.183 4.350 0.003 0.000 0.193 30 E C 1.933 178.529 176.600 -0.006 0.000 0.988 30 E CA 0.956 57.365 56.400 0.015 0.000 0.804 30 E CB -0.034 29.670 29.700 0.006 0.000 0.745 30 E HN 0.350 nan 8.360 nan 0.000 0.458 31 A N 0.517 123.325 122.820 -0.021 0.000 1.969 31 A HA -0.094 4.227 4.320 0.003 0.000 0.218 31 A C 2.205 179.762 177.584 -0.045 0.000 1.169 31 A CA 0.898 52.912 52.037 -0.039 0.000 0.635 31 A CB -0.142 18.824 19.000 -0.056 0.000 0.810 31 A HN 0.205 nan 8.150 nan 0.000 0.445 32 V N -0.665 119.228 119.914 -0.035 0.000 3.633 32 V HA 0.150 4.272 4.120 0.003 0.000 0.283 32 V C 0.593 176.670 176.094 -0.028 0.000 1.305 32 V CA 0.792 63.062 62.300 -0.051 0.000 1.153 32 V CB -1.064 30.727 31.823 -0.053 0.000 0.950 32 V HN 0.605 nan 8.190 nan 0.000 0.432 33 M N -0.869 118.728 119.600 -0.005 0.000 2.360 33 M HA -0.237 4.245 4.480 0.003 0.000 0.202 33 M C -0.275 176.040 176.300 0.024 0.000 0.390 33 M CA 0.649 55.943 55.300 -0.010 0.000 0.470 33 M CB -1.450 31.116 32.600 -0.058 0.000 1.637 33 M HN 0.379 nan 8.290 nan 0.000 0.885 34 F N 0.916 120.820 119.950 -0.077 0.000 2.404 34 F HA 0.617 5.146 4.527 0.002 0.000 0.354 34 F C 0.735 176.497 175.800 -0.063 0.000 1.122 34 F CA 0.432 58.389 58.000 -0.072 0.000 1.080 34 F CB 0.869 39.832 39.000 -0.062 0.000 1.131 34 F HN 0.179 nan 8.300 nan 0.000 0.471 35 T N 1.908 116.249 114.554 -0.355 0.000 2.773 35 T HA 0.604 4.956 4.350 0.003 0.000 0.278 35 T C 0.982 175.485 174.700 -0.329 0.000 1.011 35 T CA -0.241 61.735 62.100 -0.207 0.000 1.014 35 T CB 1.175 69.962 68.868 -0.136 0.000 1.293 35 T HN 0.598 nan 8.240 nan 0.000 0.554 36 A N 0.184 122.907 122.820 -0.162 0.000 2.024 36 A HA -0.060 4.261 4.320 0.003 0.000 0.220 36 A C 2.136 179.625 177.584 -0.158 0.000 1.164 36 A CA 1.506 53.458 52.037 -0.142 0.000 0.643 36 A CB -0.991 17.964 19.000 -0.076 0.000 0.806 36 A HN 0.813 nan 8.150 nan 0.000 0.451 37 E N 0.719 120.831 120.200 -0.147 0.000 2.072 37 E HA -0.150 4.202 4.350 0.003 0.000 0.191 37 E C 1.387 177.957 176.600 -0.049 0.000 0.985 37 E CA 1.303 57.675 56.400 -0.047 0.000 0.801 37 E CB -0.442 29.239 29.700 -0.032 0.000 0.750 37 E HN 0.667 nan 8.360 nan 0.000 0.452 38 D N 0.643 120.838 120.400 -0.341 0.000 2.183 38 D HA -0.126 4.515 4.640 0.003 0.000 0.203 38 D C 1.826 177.874 176.300 -0.419 0.000 0.969 38 D CA 0.547 54.254 54.000 -0.489 0.000 0.842 38 D CB -0.032 40.099 40.800 -1.116 0.000 0.957 38 D HN 0.297 nan 8.370 nan 0.000 0.484 39 E N 0.999 120.922 120.200 -0.462 0.000 2.049 39 E HA -0.225 4.126 4.350 0.003 0.000 0.198 39 E C 2.044 178.552 176.600 -0.153 0.000 1.007 39 E CA 1.141 57.401 56.400 -0.233 0.000 0.809 39 E CB 0.083 29.673 29.700 -0.184 0.000 0.749 39 E HN 0.276 nan 8.360 nan 0.000 0.450 40 E N -0.592 119.519 120.200 -0.148 0.000 2.051 40 E HA -0.219 4.133 4.350 0.003 0.000 0.192 40 E C 1.775 178.236 176.600 -0.233 0.000 0.991 40 E CA 1.191 57.474 56.400 -0.195 0.000 0.799 40 E CB -0.140 29.414 29.700 -0.244 0.000 0.748 40 E HN 0.393 nan 8.360 nan 0.000 0.449 41 Y N -0.321 119.924 120.300 -0.091 0.000 2.439 41 Y HA -0.071 4.481 4.550 0.004 0.000 0.292 41 Y C 2.068 177.970 175.900 0.003 0.000 1.130 41 Y CA 0.478 58.551 58.100 -0.046 0.000 1.254 41 Y CB 0.148 38.579 38.460 -0.050 0.000 1.000 41 Y HN 0.174 nan 8.280 nan 0.000 0.554 42 I N 0.025 120.664 120.570 0.114 0.000 2.500 42 I HA -0.244 3.928 4.170 0.003 0.000 0.252 42 I C 1.965 178.143 176.117 0.101 0.000 1.142 42 I CA 1.521 62.916 61.300 0.158 0.000 1.451 42 I CB -0.219 37.882 38.000 0.168 0.000 1.093 42 I HN 0.177 nan 8.210 nan 0.000 0.430 43 Q N -0.186 119.622 119.800 0.012 0.000 2.224 43 Q HA -0.172 4.169 4.340 0.003 0.000 0.203 43 Q C 2.025 178.011 176.000 -0.024 0.000 0.970 43 Q CA 1.098 56.894 55.803 -0.013 0.000 0.865 43 Q CB -0.045 28.660 28.738 -0.056 0.000 0.922 43 Q HN 0.479 nan 8.270 nan 0.000 0.445 44 K N 0.255 120.627 120.400 -0.048 0.000 2.137 44 K HA 0.030 4.352 4.320 0.003 0.000 0.202 44 K C 2.097 178.676 176.600 -0.035 0.000 1.052 44 K CA 0.744 56.993 56.287 -0.064 0.000 0.961 44 K CB 0.005 32.425 32.500 -0.133 0.000 0.741 44 K HN 0.085 nan 8.250 nan 0.000 0.452 45 A N 1.596 124.433 122.820 0.028 0.000 1.940 45 A HA -0.130 4.192 4.320 0.003 0.000 0.219 45 A C 2.275 179.862 177.584 0.005 0.000 1.176 45 A CA 1.974 54.027 52.037 0.026 0.000 0.631 45 A CB -1.327 17.751 19.000 0.129 0.000 0.814 45 A HN 0.414 nan 8.150 nan 0.000 0.446 46 G N 0.490 109.313 108.800 0.039 0.000 2.764 46 G HA2 -0.372 3.589 3.960 0.003 0.000 0.219 46 G HA3 -0.372 3.589 3.960 0.003 0.000 0.219 46 G C 1.317 176.214 174.900 -0.005 0.000 1.259 46 G CA 1.252 46.367 45.100 0.026 0.000 0.793 46 G HN 0.630 nan 8.290 nan 0.000 0.633 47 E N 0.373 120.567 120.200 -0.010 0.000 2.085 47 E HA -0.107 4.244 4.350 0.003 0.000 0.194 47 E C 2.828 179.423 176.600 -0.008 0.000 0.994 47 E CA 1.227 57.624 56.400 -0.005 0.000 0.801 47 E CB -0.776 28.927 29.700 0.005 0.000 0.743 47 E HN 0.355 nan 8.360 nan 0.000 0.453 48 V N 1.865 121.757 119.914 -0.035 0.000 2.295 48 V HA -0.234 3.888 4.120 0.003 0.000 0.246 48 V C 2.485 178.555 176.094 -0.039 0.000 1.049 48 V CA 1.572 63.846 62.300 -0.044 0.000 1.024 48 V CB -0.466 31.279 31.823 -0.131 0.000 0.648 48 V HN 0.187 nan 8.190 nan 0.000 0.447 49 L N -0.609 120.573 121.223 -0.069 0.000 2.270 49 L HA -0.053 4.289 4.340 0.003 0.000 0.210 49 L C 2.461 179.271 176.870 -0.100 0.000 1.104 49 L CA 0.986 55.757 54.840 -0.115 0.000 0.804 49 L CB -0.509 41.435 42.059 -0.192 0.000 0.937 49 L HN 0.400 nan 8.230 nan 0.000 0.450 50 E N 0.929 121.095 120.200 -0.057 0.000 2.048 50 E HA -0.326 4.025 4.350 0.003 0.000 0.202 50 E C 1.628 178.200 176.600 -0.046 0.000 1.021 50 E CA 2.005 58.380 56.400 -0.041 0.000 0.825 50 E CB 0.050 29.739 29.700 -0.019 0.000 0.756 50 E HN 0.330 nan 8.360 nan 0.000 0.454 51 D N -0.048 120.332 120.400 -0.033 0.000 2.200 51 D HA -0.210 4.431 4.640 0.003 0.000 0.192 51 D C 1.303 177.576 176.300 -0.045 0.000 1.008 51 D CA 1.555 55.539 54.000 -0.026 0.000 0.872 51 D CB -0.004 40.791 40.800 -0.007 0.000 0.923 51 D HN 0.328 nan 8.370 nan 0.000 0.447 52 Q N -1.007 118.747 119.800 -0.077 0.000 2.179 52 Q HA 0.177 4.518 4.340 0.003 0.000 0.213 52 Q C 1.713 177.579 176.000 -0.223 0.000 0.833 52 Q CA -0.241 55.497 55.803 -0.108 0.000 0.990 52 Q CB 1.227 29.928 28.738 -0.061 0.000 1.132 52 Q HN 0.082 nan 8.270 nan 0.000 0.493 53 V N 1.422 121.226 119.914 -0.184 0.000 2.324 53 V HA -0.291 3.831 4.120 0.003 0.000 0.250 53 V C 2.102 178.055 176.094 -0.235 0.000 1.060 53 V CA 1.934 64.107 62.300 -0.212 0.000 1.042 53 V CB -0.163 31.598 31.823 -0.104 0.000 0.650 53 V HN 0.408 nan 8.190 nan 0.000 0.450 54 E N -0.422 119.680 120.200 -0.164 0.000 2.110 54 E HA -0.244 4.107 4.350 0.003 0.000 0.193 54 E C 2.168 178.656 176.600 -0.188 0.000 0.988 54 E CA 1.157 57.468 56.400 -0.149 0.000 0.804 54 E CB -0.214 29.433 29.700 -0.087 0.000 0.745 54 E HN 0.687 nan 8.360 nan 0.000 0.458 55 E N 0.227 120.312 120.200 -0.192 0.000 2.150 55 E HA -0.102 4.250 4.350 0.003 0.000 0.193 55 E C 2.157 178.549 176.600 -0.348 0.000 0.985 55 E CA 0.453 56.759 56.400 -0.155 0.000 0.814 55 E CB 0.027 29.713 29.700 -0.023 0.000 0.752 55 E HN 0.216 nan 8.360 nan 0.000 0.466 56 I N 0.528 120.671 120.570 -0.712 0.000 2.233 56 I HA -0.255 3.917 4.170 0.003 0.000 0.243 56 I C 2.225 177.807 176.117 -0.891 0.000 1.093 56 I CA 0.733 61.336 61.300 -1.161 0.000 1.380 56 I CB -0.159 37.014 38.000 -1.378 0.000 1.067 56 I HN 0.104 nan 8.210 nan 0.000 0.413 57 L N 0.458 121.324 121.223 -0.595 0.000 2.127 57 L HA -0.235 4.106 4.340 0.003 0.000 0.211 57 L C 2.055 178.726 176.870 -0.332 0.000 1.089 57 L CA 1.163 55.729 54.840 -0.457 0.000 0.757 57 L CB -0.665 41.153 42.059 -0.403 0.000 0.899 57 L HN 0.258 nan 8.230 nan 0.000 0.434 58 D N -0.701 119.563 120.400 -0.227 0.000 2.117 58 D HA -0.139 4.502 4.640 0.003 0.000 0.198 58 D C 2.218 178.527 176.300 0.015 0.000 0.982 58 D CA 1.616 55.578 54.000 -0.064 0.000 0.828 58 D CB -0.237 40.537 40.800 -0.042 0.000 0.967 58 D HN 0.243 nan 8.370 nan 0.000 0.464 59 T N 0.196 114.717 114.554 -0.055 0.000 2.684 59 T HA -0.170 4.182 4.350 0.003 0.000 0.267 59 T C 1.644 176.459 174.700 0.192 0.000 1.036 59 T CA 0.892 63.014 62.100 0.037 0.000 1.148 59 T CB -0.245 68.621 68.868 -0.003 0.000 0.863 59 T HN 0.241 nan 8.240 nan 0.000 0.436 60 W N 0.334 121.669 121.300 0.059 0.000 2.402 60 W HA 0.096 4.757 4.660 0.002 0.000 0.286 60 W C 2.019 178.707 176.519 0.283 0.000 1.221 60 W CA -0.169 57.253 57.345 0.128 0.000 1.257 60 W CB -1.120 28.312 29.460 -0.046 0.000 1.120 60 W HN 0.300 nan 8.180 nan 0.000 0.551 61 Y N 0.201 120.605 120.300 0.174 0.000 2.337 61 Y HA 0.029 4.580 4.550 0.002 0.000 0.293 61 Y C 2.570 178.512 175.900 0.070 0.000 1.123 61 Y CA 0.890 59.020 58.100 0.049 0.000 1.201 61 Y CB -1.316 37.111 38.460 -0.054 0.000 1.011 61 Y HN -0.093 nan 8.280 nan 0.000 0.545 62 G N -0.770 108.189 108.800 0.264 0.000 2.418 62 G HA2 -0.312 3.649 3.960 0.003 0.000 0.217 62 G HA3 -0.312 3.649 3.960 0.003 0.000 0.217 62 G C 1.692 176.736 174.900 0.240 0.000 1.158 62 G CA 0.776 45.992 45.100 0.192 0.000 0.771 62 G HN 0.390 nan 8.290 nan 0.000 0.545 63 F N 1.263 121.330 119.950 0.194 0.000 2.146 63 F HA -0.010 4.519 4.527 0.003 0.000 0.298 63 F C 2.569 178.534 175.800 0.275 0.000 1.096 63 F CA 1.143 59.282 58.000 0.232 0.000 1.275 63 F CB -0.293 38.827 39.000 0.200 0.000 1.008 63 F HN 0.001 nan 8.300 nan 0.000 0.480 64 V N 0.392 120.332 119.914 0.043 0.000 2.358 64 V HA -0.164 3.958 4.120 0.003 0.000 0.246 64 V C 2.749 178.800 176.094 -0.072 0.000 1.047 64 V CA 1.873 64.144 62.300 -0.049 0.000 1.035 64 V CB -1.529 30.370 31.823 0.126 0.000 0.658 64 V HN 0.526 nan 8.190 nan 0.000 0.452 65 G N 0.223 108.990 108.800 -0.055 0.000 2.408 65 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 65 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 65 G C 1.754 176.614 174.900 -0.067 0.000 1.150 65 G CA 1.209 46.264 45.100 -0.075 0.000 0.776 65 G HN 0.648 nan 8.290 nan 0.000 0.542 66 S N -0.384 115.273 115.700 -0.072 0.000 2.522 66 S HA 0.065 4.537 4.470 0.003 0.000 0.227 66 S C 0.434 174.817 174.600 -0.361 0.000 0.986 66 S CA 0.011 58.105 58.200 -0.177 0.000 0.929 66 S CB -0.178 62.922 63.200 -0.167 0.000 0.769 66 S HN 0.455 nan 8.310 nan 0.000 0.529 67 H N 1.583 120.569 119.070 -0.140 0.000 2.685 67 H HA 0.404 4.962 4.556 0.003 0.000 0.307 67 H C -2.190 173.062 175.328 -0.126 0.000 1.017 67 H CA -1.885 54.087 56.048 -0.127 0.000 1.237 67 H CB 1.384 30.986 29.762 -0.266 0.000 1.409 67 H HN 0.069 nan 8.280 nan 0.000 0.488 68 P HA -0.211 nan 4.420 nan 0.000 0.218 68 P C 0.975 178.294 177.300 0.033 0.000 1.146 68 P CA 1.357 64.477 63.100 0.033 0.000 0.813 68 P CB 0.076 31.799 31.700 0.037 0.000 0.778 69 H N -2.527 116.533 119.070 -0.015 0.000 2.547 69 H HA 0.172 4.730 4.556 0.003 0.000 0.266 69 H C 1.423 176.709 175.328 -0.071 0.000 0.988 69 H CA 0.495 56.488 56.048 -0.092 0.000 1.147 69 H CB -0.820 28.900 29.762 -0.069 0.000 1.365 69 H HN 0.116 nan 8.280 nan 0.000 0.589 70 L N -0.789 120.163 121.223 -0.452 0.000 2.515 70 L HA 0.098 4.440 4.340 0.003 0.000 0.202 70 L C 1.942 178.843 176.870 0.051 0.000 1.056 70 L CA 0.187 54.864 54.840 -0.271 0.000 0.847 70 L CB -0.253 41.564 42.059 -0.404 0.000 1.131 70 L HN 0.245 nan 8.230 nan 0.000 0.484 71 L N 0.117 121.353 121.223 0.022 0.000 2.189 71 L HA -0.280 4.062 4.340 0.003 0.000 0.214 71 L C 2.459 179.413 176.870 0.140 0.000 1.097 71 L CA 1.801 56.695 54.840 0.090 0.000 0.764 71 L CB -0.825 41.237 42.059 0.006 0.000 0.900 71 L HN 0.261 nan 8.230 nan 0.000 0.436 72 Y N -0.563 119.682 120.300 -0.092 0.000 2.219 72 Y HA -0.358 4.194 4.550 0.003 0.000 0.283 72 Y C 1.764 177.519 175.900 -0.242 0.000 1.191 72 Y CA 2.090 60.065 58.100 -0.207 0.000 1.199 72 Y CB -0.674 37.568 38.460 -0.363 0.000 0.972 72 Y HN 0.365 nan 8.280 nan 0.000 0.527 73 Y N -1.931 118.272 120.300 -0.161 0.000 2.578 73 Y HA -0.005 4.547 4.550 0.003 0.000 0.297 73 Y C 0.932 176.601 175.900 -0.384 0.000 1.176 73 Y CA 0.614 58.503 58.100 -0.352 0.000 1.315 73 Y CB -0.434 37.842 38.460 -0.308 0.000 1.031 73 Y HN 0.123 nan 8.280 nan 0.000 0.524 74 F N -1.014 118.928 119.950 -0.014 0.000 2.661 74 F HA 0.154 4.683 4.527 0.002 0.000 0.306 74 F C 0.976 176.836 175.800 0.100 0.000 1.094 74 F CA -0.592 57.434 58.000 0.043 0.000 1.254 74 F CB -0.018 38.894 39.000 -0.147 0.000 1.040 74 F HN -0.247 nan 8.300 nan 0.000 0.562 75 T N -2.186 112.428 114.554 0.101 0.000 2.909 75 T HA 0.448 4.800 4.350 0.003 0.000 0.286 75 T C 0.592 175.292 174.700 0.001 0.000 1.002 75 T CA -0.634 61.492 62.100 0.043 0.000 1.074 75 T CB 1.469 70.333 68.868 -0.006 0.000 0.984 75 T HN -0.071 nan 8.240 nan 0.000 0.495 76 S N 3.432 119.139 115.700 0.012 0.000 2.589 76 S HA 0.193 4.664 4.470 0.003 0.000 0.265 76 S C -1.264 173.319 174.600 -0.029 0.000 1.342 76 S CA -1.012 57.176 58.200 -0.020 0.000 1.005 76 S CB 0.441 63.638 63.200 -0.006 0.000 0.909 76 S HN 0.627 nan 8.310 nan 0.000 0.555 77 P HA -0.140 nan 4.420 nan 0.000 0.219 77 P C 0.497 177.795 177.300 -0.003 0.000 1.144 77 P CA 1.077 64.162 63.100 -0.025 0.000 0.806 77 P CB -0.121 31.562 31.700 -0.028 0.000 0.771 78 D N -2.050 118.350 120.400 -0.000 0.000 2.325 78 D HA 0.127 4.769 4.640 0.003 0.000 0.234 78 D C 1.296 177.608 176.300 0.019 0.000 1.122 78 D CA 0.154 54.160 54.000 0.009 0.000 0.850 78 D CB -1.165 39.638 40.800 0.004 0.000 0.921 78 D HN 0.150 nan 8.370 nan 0.000 0.513 79 G N 0.210 109.026 108.800 0.027 0.000 2.166 79 G HA2 -0.270 3.692 3.960 0.003 0.000 0.260 79 G HA3 -0.270 3.692 3.960 0.003 0.000 0.260 79 G C 0.397 175.321 174.900 0.039 0.000 0.986 79 G CA 0.787 45.916 45.100 0.048 0.000 0.683 79 G HN 0.846 nan 8.290 nan 0.000 0.527 80 T N -1.713 112.858 114.554 0.027 0.000 2.895 80 T HA 0.677 5.029 4.350 0.003 0.000 0.283 80 T C -2.767 171.953 174.700 0.032 0.000 1.014 80 T CA -2.087 60.028 62.100 0.024 0.000 1.037 80 T CB 2.878 71.756 68.868 0.016 0.000 1.006 80 T HN -0.012 nan 8.240 nan 0.000 0.468 81 P HA 0.134 nan 4.420 nan 0.000 0.267 81 P C -0.314 177.021 177.300 0.057 0.000 1.209 81 P CA -0.256 62.867 63.100 0.040 0.000 0.763 81 P CB 0.181 31.874 31.700 -0.011 0.000 0.816 82 N N 4.057 122.828 118.700 0.117 0.000 2.400 82 N HA -0.048 4.694 4.740 0.003 0.000 0.267 82 N C 1.007 176.601 175.510 0.140 0.000 1.208 82 N CA 0.297 53.428 53.050 0.135 0.000 0.951 82 N CB 0.148 38.748 38.487 0.188 0.000 1.227 82 N HN 0.250 nan 8.380 nan 0.000 0.488 83 E N 3.213 123.459 120.200 0.077 0.000 2.058 83 E HA -0.247 4.105 4.350 0.003 0.000 0.194 83 E C 1.339 177.996 176.600 0.094 0.000 0.997 83 E CA 1.064 57.497 56.400 0.056 0.000 0.801 83 E CB -0.009 29.714 29.700 0.038 0.000 0.746 83 E HN 0.659 nan 8.360 nan 0.000 0.450 84 K N 0.010 120.478 120.400 0.113 0.000 2.044 84 K HA -0.222 4.100 4.320 0.003 0.000 0.210 84 K C 2.265 178.998 176.600 0.220 0.000 1.049 84 K CA 1.306 57.673 56.287 0.132 0.000 0.927 84 K CB -0.305 32.256 32.500 0.102 0.000 0.713 84 K HN 0.068 nan 8.250 nan 0.000 0.443 85 Y N 1.714 122.073 120.300 0.098 0.000 2.145 85 Y HA -0.194 4.358 4.550 0.003 0.000 0.286 85 Y C 2.035 178.077 175.900 0.236 0.000 1.145 85 Y CA 1.313 59.514 58.100 0.168 0.000 1.148 85 Y CB -0.670 37.905 38.460 0.191 0.000 0.981 85 Y HN 0.031 nan 8.280 nan 0.000 0.507 86 L N -0.567 120.744 121.223 0.148 0.000 2.012 86 L HA -0.282 4.059 4.340 0.003 0.000 0.210 86 L C 2.756 179.693 176.870 0.112 0.000 1.073 86 L CA 1.495 56.252 54.840 -0.137 0.000 0.748 86 L CB -0.998 40.862 42.059 -0.332 0.000 0.891 86 L HN 0.256 nan 8.230 nan 0.000 0.431 87 A N -0.275 122.623 122.820 0.130 0.000 1.877 87 A HA -0.197 4.125 4.320 0.003 0.000 0.216 87 A C 2.507 180.186 177.584 0.158 0.000 1.186 87 A CA 1.878 53.998 52.037 0.138 0.000 0.620 87 A CB -0.875 18.188 19.000 0.105 0.000 0.822 87 A HN 0.422 nan 8.150 nan 0.000 0.443 88 A N -0.638 122.292 122.820 0.182 0.000 1.877 88 A HA -0.026 4.295 4.320 0.003 0.000 0.216 88 A C 2.246 179.960 177.584 0.216 0.000 1.186 88 A CA 1.884 54.035 52.037 0.191 0.000 0.620 88 A CB -1.067 18.060 19.000 0.212 0.000 0.822 88 A HN 0.425 nan 8.150 nan 0.000 0.443 89 V N 0.155 120.222 119.914 0.255 0.000 2.343 89 V HA -0.273 3.849 4.120 0.003 0.000 0.247 89 V C 2.648 178.951 176.094 0.349 0.000 1.051 89 V CA 2.277 64.756 62.300 0.298 0.000 1.036 89 V CB -0.840 31.199 31.823 0.361 0.000 0.654 89 V HN 0.654 nan 8.190 nan 0.000 0.451 90 R N 0.207 120.881 120.500 0.289 0.000 2.103 90 R HA -0.225 4.117 4.340 0.003 0.000 0.242 90 R C 2.387 178.781 176.300 0.157 0.000 1.142 90 R CA 1.868 58.051 56.100 0.138 0.000 0.960 90 R CB -0.172 30.144 30.300 0.026 0.000 0.858 90 R HN 0.502 nan 8.270 nan 0.000 0.439 91 K N -0.167 120.324 120.400 0.152 0.000 2.026 91 K HA -0.137 4.184 4.320 0.003 0.000 0.208 91 K C 2.248 178.931 176.600 0.139 0.000 1.048 91 K CA 1.554 57.912 56.287 0.118 0.000 0.929 91 K CB -0.124 32.435 32.500 0.097 0.000 0.713 91 K HN 0.237 nan 8.250 nan 0.000 0.439 92 R N -0.394 120.223 120.500 0.195 0.000 2.148 92 R HA -0.067 4.275 4.340 0.003 0.000 0.223 92 R C 2.159 178.649 176.300 0.317 0.000 1.088 92 R CA 0.877 57.107 56.100 0.215 0.000 0.985 92 R CB -0.216 30.246 30.300 0.270 0.000 0.880 92 R HN 0.124 nan 8.270 nan 0.000 0.451 93 F N 1.013 121.101 119.950 0.231 0.000 2.163 93 F HA -0.142 4.386 4.527 0.002 0.000 0.297 93 F C 2.696 178.754 175.800 0.430 0.000 1.094 93 F CA 1.380 59.576 58.000 0.327 0.000 1.290 93 F CB -0.502 38.641 39.000 0.238 0.000 1.017 93 F HN -0.104 nan 8.300 nan 0.000 0.483 94 S N -0.261 115.736 115.700 0.496 0.000 2.370 94 S HA -0.281 4.191 4.470 0.003 0.000 0.226 94 S C 2.306 177.064 174.600 0.264 0.000 1.033 94 S CA 1.679 60.062 58.200 0.305 0.000 1.011 94 S CB -0.327 62.950 63.200 0.128 0.000 0.852 94 S HN 0.341 nan 8.310 nan 0.000 0.457 95 R N -0.274 120.345 120.500 0.199 0.000 2.115 95 R HA -0.016 4.325 4.340 0.003 0.000 0.226 95 R C 1.889 178.309 176.300 0.200 0.000 1.100 95 R CA 1.682 57.813 56.100 0.051 0.000 0.980 95 R CB -1.091 29.063 30.300 -0.243 0.000 0.875 95 R HN 0.692 nan 8.270 nan 0.000 0.445 96 W N 0.473 121.890 121.300 0.194 0.000 2.388 96 W HA -0.056 4.605 4.660 0.002 0.000 0.294 96 W C 1.332 178.078 176.519 0.378 0.000 1.212 96 W CA 1.383 58.905 57.345 0.294 0.000 1.271 96 W CB -0.122 29.497 29.460 0.264 0.000 1.126 96 W HN 0.073 nan 8.180 nan 0.000 0.535 97 I N 0.586 121.380 120.570 0.373 0.000 2.208 97 I HA -0.355 3.817 4.170 0.003 0.000 0.245 97 I C 2.295 178.485 176.117 0.121 0.000 1.097 97 I CA 1.482 62.927 61.300 0.242 0.000 1.363 97 I CB -0.686 37.533 38.000 0.364 0.000 1.051 97 I HN 0.048 nan 8.210 nan 0.000 0.413 98 L N -0.166 121.119 121.223 0.103 0.000 2.131 98 L HA -0.134 4.208 4.340 0.003 0.000 0.206 98 L C 2.098 178.999 176.870 0.053 0.000 1.087 98 L CA 0.860 55.738 54.840 0.064 0.000 0.767 98 L CB -0.563 41.516 42.059 0.033 0.000 0.917 98 L HN 0.182 nan 8.230 nan 0.000 0.441 99 D N -0.312 120.119 120.400 0.050 0.000 2.117 99 D HA -0.159 4.483 4.640 0.003 0.000 0.197 99 D C 2.138 178.534 176.300 0.159 0.000 0.987 99 D CA 1.636 55.687 54.000 0.086 0.000 0.829 99 D CB -0.228 40.668 40.800 0.161 0.000 0.961 99 D HN 0.212 nan 8.370 nan 0.000 0.460 100 T N 0.055 114.612 114.554 0.006 0.000 2.849 100 T HA -0.080 4.272 4.350 0.003 0.000 0.270 100 T C 2.021 176.840 174.700 0.199 0.000 1.066 100 T CA 1.305 63.417 62.100 0.020 0.000 1.130 100 T CB -0.024 68.562 68.868 -0.471 0.000 0.864 100 T HN 0.074 nan 8.240 nan 0.000 0.481 101 S N 1.036 116.835 115.700 0.166 0.000 2.456 101 S HA 0.102 4.573 4.470 0.003 0.000 0.224 101 S C 1.837 176.489 174.600 0.087 0.000 1.035 101 S CA 0.137 58.427 58.200 0.151 0.000 0.940 101 S CB -0.008 63.276 63.200 0.141 0.000 0.799 101 S HN 0.388 nan 8.310 nan 0.000 0.508 102 N N 0.785 119.536 118.700 0.085 0.000 2.432 102 N HA 0.152 4.894 4.740 0.003 0.000 0.174 102 N C 0.199 175.744 175.510 0.059 0.000 1.037 102 N CA 0.358 53.437 53.050 0.049 0.000 0.892 102 N CB 0.131 38.636 38.487 0.030 0.000 1.049 102 N HN 0.164 nan 8.380 nan 0.000 0.442 103 R N 1.119 121.691 120.500 0.119 0.000 2.490 103 R HA 0.167 4.509 4.340 0.003 0.000 0.280 103 R C 0.147 176.538 176.300 0.151 0.000 1.077 103 R CA -0.070 56.130 56.100 0.166 0.000 1.065 103 R CB 0.389 30.874 30.300 0.309 0.000 1.003 103 R HN -0.039 nan 8.270 nan 0.000 0.470 104 S N 2.140 117.915 115.700 0.125 0.000 2.537 104 S HA 0.019 4.490 4.470 0.003 0.000 0.286 104 S C -0.301 174.396 174.600 0.162 0.000 1.299 104 S CA -0.271 57.975 58.200 0.077 0.000 1.067 104 S CB 0.083 63.334 63.200 0.084 0.000 0.864 104 S HN 0.247 nan 8.310 nan 0.000 0.494 105 Y N 4.883 125.006 120.300 -0.294 0.000 2.603 105 Y HA 0.146 4.698 4.550 0.002 0.000 0.341 105 Y C 0.795 176.648 175.900 -0.078 0.000 1.272 105 Y CA -1.633 56.133 58.100 -0.557 0.000 1.891 105 Y CB -1.335 36.546 38.460 -0.965 0.000 1.910 105 Y HN 0.646 nan 8.280 nan 0.000 0.432 106 D N -1.092 119.480 120.400 0.286 0.000 2.538 106 D HA 0.119 4.760 4.640 0.003 0.000 0.262 106 D C 1.193 177.668 176.300 0.292 0.000 1.186 106 D CA -0.468 53.680 54.000 0.247 0.000 1.090 106 D CB 0.155 41.068 40.800 0.188 0.000 1.187 106 D HN 0.054 nan 8.370 nan 0.000 0.614 107 Q N -0.535 119.380 119.800 0.191 0.000 2.137 107 Q HA 0.134 4.475 4.340 0.003 0.000 0.198 107 Q C 1.882 177.941 176.000 0.097 0.000 0.960 107 Q CA 2.059 57.942 55.803 0.134 0.000 0.847 107 Q CB -0.729 28.052 28.738 0.071 0.000 0.915 107 Q HN 0.528 nan 8.270 nan 0.000 0.448 108 A N -0.508 122.371 122.820 0.098 0.000 1.902 108 A HA -0.183 4.138 4.320 0.003 0.000 0.217 108 A C 1.902 179.413 177.584 -0.122 0.000 1.181 108 A CA 1.404 53.426 52.037 -0.024 0.000 0.623 108 A CB -1.279 17.746 19.000 0.042 0.000 0.818 108 A HN 0.703 nan 8.150 nan 0.000 0.443 109 W N 0.611 121.889 121.300 -0.037 0.000 2.333 109 W HA -0.177 4.484 4.660 0.002 0.000 0.316 109 W C 1.869 178.428 176.519 0.067 0.000 1.215 109 W CA 2.040 59.415 57.345 0.050 0.000 1.278 109 W CB -0.403 29.153 29.460 0.161 0.000 1.154 109 W HN 0.260 nan 8.180 nan 0.000 0.486 110 L N 0.208 121.569 121.223 0.231 0.000 2.046 110 L HA -0.257 4.084 4.340 0.003 0.000 0.208 110 L C 2.273 179.148 176.870 0.009 0.000 1.077 110 L CA 1.723 56.662 54.840 0.165 0.000 0.747 110 L CB -1.016 41.222 42.059 0.298 0.000 0.896 110 L HN -0.070 nan 8.230 nan 0.000 0.432 111 D N -0.664 119.697 120.400 -0.064 0.000 2.116 111 D HA -0.259 4.382 4.640 0.003 0.000 0.193 111 D C 1.955 178.219 176.300 -0.060 0.000 0.998 111 D CA 1.544 55.485 54.000 -0.099 0.000 0.836 111 D CB -0.268 40.472 40.800 -0.101 0.000 0.951 111 D HN 0.274 nan 8.370 nan 0.000 0.449 112 Y N 1.397 121.528 120.300 -0.283 0.000 2.373 112 Y HA -0.136 4.415 4.550 0.003 0.000 0.293 112 Y C 2.274 178.089 175.900 -0.142 0.000 1.129 112 Y CA 1.003 58.948 58.100 -0.259 0.000 1.226 112 Y CB 0.025 38.251 38.460 -0.390 0.000 1.000 112 Y HN -0.100 nan 8.280 nan 0.000 0.549 113 Q N -1.031 118.700 119.800 -0.115 0.000 2.096 113 Q HA -0.273 4.069 4.340 0.003 0.000 0.204 113 Q C 2.066 178.186 176.000 0.201 0.000 0.982 113 Q CA 1.878 57.702 55.803 0.035 0.000 0.850 113 Q CB -1.048 27.604 28.738 -0.143 0.000 0.901 113 Q HN 0.648 nan 8.270 nan 0.000 0.422 114 Y N 1.666 121.984 120.300 0.029 0.000 2.242 114 Y HA -0.202 4.349 4.550 0.002 0.000 0.291 114 Y C 2.272 178.053 175.900 -0.198 0.000 1.137 114 Y CA 1.846 59.916 58.100 -0.050 0.000 1.181 114 Y CB -0.102 38.173 38.460 -0.309 0.000 0.989 114 Y HN 0.123 nan 8.280 nan 0.000 0.527 115 E N 0.368 120.344 120.200 -0.372 0.000 2.072 115 E HA -0.158 4.194 4.350 0.003 0.000 0.191 115 E C 2.027 178.263 176.600 -0.607 0.000 0.985 115 E CA 1.942 58.015 56.400 -0.545 0.000 0.801 115 E CB -0.550 28.804 29.700 -0.578 0.000 0.750 115 E HN 0.599 nan 8.360 nan 0.000 0.452 116 I N -0.099 120.057 120.570 -0.690 0.000 2.315 116 I HA -0.113 4.059 4.170 0.003 0.000 0.248 116 I C 2.365 178.005 176.117 -0.794 0.000 1.117 116 I CA 0.961 61.786 61.300 -0.792 0.000 1.404 116 I CB -0.675 36.762 38.000 -0.938 0.000 1.071 116 I HN 0.252 nan 8.210 nan 0.000 0.419 117 G N 1.573 109.966 108.800 -0.679 0.000 2.459 117 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 117 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 117 G C 1.700 176.496 174.900 -0.172 0.000 1.183 117 G CA 0.628 45.563 45.100 -0.276 0.000 0.776 117 G HN 0.270 nan 8.290 nan 0.000 0.552 118 L N -0.273 120.750 121.223 -0.333 0.000 2.127 118 L HA -0.063 4.278 4.340 0.003 0.000 0.211 118 L C 3.131 179.874 176.870 -0.212 0.000 1.089 118 L CA 0.957 55.613 54.840 -0.308 0.000 0.757 118 L CB -0.251 41.518 42.059 -0.484 0.000 0.899 118 L HN 0.173 nan 8.230 nan 0.000 0.434 119 R N -1.342 119.002 120.500 -0.261 0.000 2.153 119 R HA -0.086 4.256 4.340 0.003 0.000 0.218 119 R C 2.084 178.230 176.300 -0.256 0.000 1.072 119 R CA 0.787 56.731 56.100 -0.260 0.000 0.990 119 R CB -0.186 29.918 30.300 -0.326 0.000 0.889 119 R HN 0.409 nan 8.270 nan 0.000 0.452 120 H N -1.492 117.446 119.070 -0.221 0.000 2.470 120 H HA -0.010 4.548 4.556 0.003 0.000 0.289 120 H C 0.522 175.847 175.328 -0.006 0.000 1.033 120 H CA 0.801 56.781 56.048 -0.114 0.000 1.331 120 H CB -0.059 29.669 29.762 -0.056 0.000 1.414 120 H HN 0.129 nan 8.280 nan 0.000 0.545 121 H N 0.353 119.357 119.070 -0.110 0.000 2.546 121 H HA 0.081 4.638 4.556 0.003 0.000 0.365 121 H C 1.571 176.744 175.328 -0.259 0.000 1.220 121 H CA -0.388 55.414 56.048 -0.409 0.000 1.386 121 H CB 0.829 30.190 29.762 -0.668 0.000 1.510 121 H HN 0.205 nan 8.280 nan 0.000 0.591 122 R N 0.842 120.806 120.500 -0.894 0.000 2.193 122 R HA -0.115 4.227 4.340 0.003 0.000 0.229 122 R C 1.204 177.274 176.300 -0.384 0.000 1.110 122 R CA 1.652 57.422 56.100 -0.551 0.000 0.988 122 R CB -0.790 29.205 30.300 -0.509 0.000 0.871 122 R HN 0.527 nan 8.270 nan 0.000 0.458 123 T N 1.029 115.375 114.554 -0.348 0.000 2.653 123 T HA -0.143 4.209 4.350 0.003 0.000 0.268 123 T C 1.501 176.115 174.700 -0.143 0.000 1.035 123 T CA 1.950 63.974 62.100 -0.126 0.000 1.154 123 T CB -0.037 68.843 68.868 0.019 0.000 0.862 123 T HN 0.397 nan 8.240 nan 0.000 0.441 124 K N -0.301 120.003 120.400 -0.160 0.000 2.491 124 K HA 0.199 4.520 4.320 0.003 0.000 0.211 124 K C 0.477 176.984 176.600 -0.155 0.000 1.210 124 K CA -0.213 55.980 56.287 -0.158 0.000 1.003 124 K CB 0.689 33.080 32.500 -0.183 0.000 1.009 124 K HN 0.139 nan 8.250 nan 0.000 0.577 125 K N 2.037 122.338 120.400 -0.165 0.000 2.489 125 K HA -0.095 4.227 4.320 0.003 0.000 0.278 125 K C -0.092 176.423 176.600 -0.142 0.000 1.000 125 K CA 0.655 56.852 56.287 -0.150 0.000 1.012 125 K CB 0.255 32.667 32.500 -0.147 0.000 0.903 125 K HN 0.128 nan 8.250 nan 0.000 0.485 126 N N 1.841 120.461 118.700 -0.133 0.000 2.980 126 N HA -0.203 4.539 4.740 0.003 0.000 0.219 126 N C 0.414 175.819 175.510 -0.175 0.000 0.883 126 N CA 1.608 54.520 53.050 -0.230 0.000 1.018 126 N CB -0.835 37.502 38.487 -0.250 0.000 1.041 126 N HN 0.694 nan 8.380 nan 0.000 0.592 127 Q N -0.316 119.410 119.800 -0.123 0.000 2.250 127 Q HA 0.146 4.487 4.340 0.003 0.000 0.200 127 Q C 1.470 177.431 176.000 -0.065 0.000 0.941 127 Q CA 1.510 57.254 55.803 -0.097 0.000 0.872 127 Q CB 0.113 28.794 28.738 -0.096 0.000 0.965 127 Q HN 0.404 nan 8.270 nan 0.000 0.480 128 T N 1.418 115.945 114.554 -0.045 0.000 2.708 128 T HA -0.111 4.240 4.350 0.003 0.000 0.266 128 T C 0.912 175.626 174.700 0.022 0.000 1.037 128 T CA 1.409 63.508 62.100 -0.002 0.000 1.146 128 T CB -0.104 68.777 68.868 0.022 0.000 0.865 128 T HN 0.252 nan 8.240 nan 0.000 0.435 129 D N 0.407 120.821 120.400 0.024 0.000 2.369 129 D HA 0.122 4.763 4.640 0.003 0.000 0.211 129 D C 0.407 176.688 176.300 -0.031 0.000 1.077 129 D CA 0.012 54.035 54.000 0.037 0.000 0.842 129 D CB -0.078 40.800 40.800 0.130 0.000 0.947 129 D HN 0.207 nan 8.370 nan 0.000 0.509 130 N N 0.632 119.288 118.700 -0.072 0.000 2.780 130 N HA -0.175 4.567 4.740 0.003 0.000 0.247 130 N C -0.732 174.705 175.510 -0.122 0.000 1.076 130 N CA 0.584 53.584 53.050 -0.083 0.000 0.688 130 N CB -1.527 36.934 38.487 -0.044 0.000 0.957 130 N HN 0.152 nan 8.380 nan 0.000 0.551 131 V N -2.699 117.088 119.914 -0.213 0.000 2.994 131 V HA 0.730 4.852 4.120 0.003 0.000 0.318 131 V C 0.346 176.279 176.094 -0.268 0.000 1.085 131 V CA -0.899 61.235 62.300 -0.276 0.000 0.998 131 V CB 2.088 33.605 31.823 -0.510 0.000 1.063 131 V HN 0.188 nan 8.190 nan 0.000 0.447 132 E N 1.623 121.693 120.200 -0.216 0.000 2.113 132 E HA 0.675 5.027 4.350 0.003 0.000 0.273 132 E C -0.585 175.900 176.600 -0.191 0.000 0.924 132 E CA -0.127 56.167 56.400 -0.175 0.000 0.764 132 E CB 1.671 31.303 29.700 -0.113 0.000 1.104 132 E HN 0.855 nan 8.360 nan 0.000 0.406 133 S N 1.560 117.138 115.700 -0.204 0.000 2.672 133 S HA 0.302 4.774 4.470 0.003 0.000 0.271 133 S C -0.883 173.616 174.600 -0.169 0.000 1.171 133 S CA -0.788 57.301 58.200 -0.185 0.000 0.817 133 S CB 1.018 64.091 63.200 -0.211 0.000 1.150 133 S HN 0.428 nan 8.310 nan 0.000 0.478 134 V N 1.506 121.295 119.914 -0.209 0.000 2.752 134 V HA 0.234 4.355 4.120 0.003 0.000 0.306 134 V C -1.863 174.170 176.094 -0.101 0.000 1.099 134 V CA -0.143 62.036 62.300 -0.202 0.000 1.240 134 V CB -0.287 31.268 31.823 -0.447 0.000 0.887 134 V HN 0.798 nan 8.190 nan 0.000 0.499 135 P HA -0.021 nan 4.420 nan 0.000 0.220 135 P C 0.361 177.612 177.300 -0.081 0.000 1.148 135 P CA 1.238 64.291 63.100 -0.079 0.000 0.803 135 P CB 0.095 31.755 31.700 -0.068 0.000 0.782 136 N N -0.775 117.927 118.700 0.003 0.000 2.367 136 N HA 0.218 4.959 4.740 0.003 0.000 0.278 136 N C -1.499 174.118 175.510 0.179 0.000 1.117 136 N CA -0.575 52.486 53.050 0.019 0.000 0.867 136 N CB 1.576 40.050 38.487 -0.022 0.000 1.649 136 N HN -0.275 nan 8.380 nan 0.000 0.479 137 I N 2.092 122.719 120.570 0.095 0.000 2.306 137 I HA 0.260 4.432 4.170 0.003 0.000 0.288 137 I C 1.372 177.569 176.117 0.134 0.000 1.036 137 I CA -0.700 60.513 61.300 -0.144 0.000 1.221 137 I CB 1.021 38.815 38.000 -0.344 0.000 1.385 137 I HN 0.511 nan 8.210 nan 0.000 0.472 138 G N 4.067 112.986 108.800 0.198 0.000 2.224 138 G HA2 -0.196 3.766 3.960 0.003 0.000 0.239 138 G HA3 -0.196 3.766 3.960 0.003 0.000 0.239 138 G C 0.367 175.310 174.900 0.071 0.000 1.240 138 G CA 0.066 45.309 45.100 0.238 0.000 0.896 138 G HN 0.718 nan 8.290 nan 0.000 0.496 139 Y N 2.778 123.027 120.300 -0.085 0.000 2.403 139 Y HA -0.214 4.337 4.550 0.002 0.000 0.291 139 Y C 2.886 178.627 175.900 -0.265 0.000 1.143 139 Y CA 1.983 59.836 58.100 -0.412 0.000 1.257 139 Y CB 0.034 38.162 38.460 -0.554 0.000 0.984 139 Y HN 0.762 nan 8.280 nan 0.000 0.550 140 R N -1.295 119.021 120.500 -0.307 0.000 2.117 140 R HA -0.257 4.084 4.340 0.003 0.000 0.243 140 R C 1.312 177.356 176.300 -0.427 0.000 1.143 140 R CA 2.206 58.069 56.100 -0.396 0.000 0.968 140 R CB -1.392 28.644 30.300 -0.440 0.000 0.863 140 R HN 0.361 nan 8.270 nan 0.000 0.444 141 Y N 0.660 120.840 120.300 -0.201 0.000 2.457 141 Y HA 0.060 4.611 4.550 0.003 0.000 0.292 141 Y C 2.001 177.718 175.900 -0.304 0.000 1.125 141 Y CA 0.239 58.230 58.100 -0.181 0.000 1.254 141 Y CB -0.122 38.198 38.460 -0.233 0.000 1.012 141 Y HN -0.039 nan 8.280 nan 0.000 0.555 142 L N -1.276 119.728 121.223 -0.365 0.000 2.093 142 L HA -0.148 4.193 4.340 0.003 0.000 0.208 142 L C 2.250 178.950 176.870 -0.284 0.000 1.085 142 L CA 1.093 55.702 54.840 -0.384 0.000 0.755 142 L CB -0.892 40.837 42.059 -0.550 0.000 0.904 142 L HN 0.024 nan 8.230 nan 0.000 0.435 143 V N -0.708 118.949 119.914 -0.430 0.000 2.283 143 V HA -0.218 3.904 4.120 0.003 0.000 0.243 143 V C 2.693 178.793 176.094 0.010 0.000 1.039 143 V CA 1.392 63.567 62.300 -0.209 0.000 1.016 143 V CB -1.276 30.407 31.823 -0.234 0.000 0.650 143 V HN 0.448 nan 8.190 nan 0.000 0.449 144 A N 0.086 122.947 122.820 0.068 0.000 1.896 144 A HA -0.290 4.032 4.320 0.003 0.000 0.220 144 A C 2.008 179.803 177.584 0.352 0.000 1.206 144 A CA 2.335 54.514 52.037 0.236 0.000 0.647 144 A CB -0.989 18.230 19.000 0.364 0.000 0.828 144 A HN 0.459 nan 8.150 nan 0.000 0.455 145 F N -0.055 119.958 119.950 0.105 0.000 2.449 145 F HA -0.080 4.448 4.527 0.002 0.000 0.299 145 F C 1.943 177.781 175.800 0.063 0.000 1.092 145 F CA 0.254 58.320 58.000 0.111 0.000 1.446 145 F CB -0.597 38.458 39.000 0.092 0.000 1.084 145 F HN 0.170 nan 8.300 nan 0.000 0.567 146 I N -1.620 119.063 120.570 0.189 0.000 2.208 146 I HA -0.380 3.792 4.170 0.003 0.000 0.245 146 I C 2.349 178.501 176.117 0.058 0.000 1.097 146 I CA 1.466 62.833 61.300 0.112 0.000 1.363 146 I CB -0.561 37.505 38.000 0.111 0.000 1.051 146 I HN 0.096 nan 8.210 nan 0.000 0.413 147 Y N 2.386 122.678 120.300 -0.013 0.000 2.070 147 Y HA -0.155 4.397 4.550 0.003 0.000 0.279 147 Y C -0.453 175.399 175.900 -0.081 0.000 1.134 147 Y CA 1.790 59.845 58.100 -0.074 0.000 1.113 147 Y CB -1.583 36.841 38.460 -0.061 0.000 0.981 147 Y HN 0.061 nan 8.280 nan 0.000 0.487 148 P HA -0.209 nan 4.420 nan 0.000 0.215 148 P C 1.749 178.973 177.300 -0.127 0.000 1.153 148 P CA 1.813 64.733 63.100 -0.300 0.000 0.853 148 P CB -0.163 31.134 31.700 -0.673 0.000 0.788 149 I N -0.214 120.309 120.570 -0.078 0.000 2.264 149 I HA -0.170 4.001 4.170 0.003 0.000 0.248 149 I C 2.238 178.644 176.117 0.482 0.000 1.111 149 I CA 1.748 63.141 61.300 0.155 0.000 1.382 149 I CB -1.943 36.115 38.000 0.097 0.000 1.060 149 I HN 0.039 nan 8.210 nan 0.000 0.418 150 T N 1.043 115.731 114.554 0.224 0.000 2.732 150 T HA -0.002 4.349 4.350 0.003 0.000 0.261 150 T C 2.054 176.854 174.700 0.166 0.000 1.040 150 T CA 1.468 63.711 62.100 0.238 0.000 1.145 150 T CB -0.215 68.561 68.868 -0.152 0.000 0.866 150 T HN 0.421 nan 8.240 nan 0.000 0.427 151 A N 1.788 124.487 122.820 -0.202 0.000 1.902 151 A HA -0.108 4.214 4.320 0.003 0.000 0.217 151 A C 2.527 180.092 177.584 -0.033 0.000 1.181 151 A CA 2.190 54.089 52.037 -0.229 0.000 0.623 151 A CB -1.219 17.325 19.000 -0.760 0.000 0.818 151 A HN 0.620 nan 8.150 nan 0.000 0.443 152 T N -3.409 111.173 114.554 0.047 0.000 3.072 152 T HA -0.026 4.325 4.350 0.003 0.000 0.266 152 T C 1.545 176.371 174.700 0.211 0.000 1.127 152 T CA 1.481 63.657 62.100 0.126 0.000 1.107 152 T CB -0.220 68.768 68.868 0.199 0.000 0.910 152 T HN 0.199 nan 8.240 nan 0.000 0.513 153 M N 1.014 120.740 119.600 0.211 0.000 2.349 153 M HA 0.295 4.776 4.480 0.003 0.000 0.266 153 M C 1.970 178.336 176.300 0.111 0.000 1.076 153 M CA 1.033 56.401 55.300 0.113 0.000 1.126 153 M CB -0.351 32.151 32.600 -0.164 0.000 1.392 153 M HN 0.152 nan 8.290 nan 0.000 0.440 154 K N 0.516 120.958 120.400 0.070 0.000 2.009 154 K HA -0.076 4.246 4.320 0.003 0.000 0.210 154 K C -1.077 175.442 176.600 -0.135 0.000 1.049 154 K CA 1.856 58.084 56.287 -0.099 0.000 0.929 154 K CB -1.608 30.649 32.500 -0.404 0.000 0.714 154 K HN 0.189 nan 8.250 nan 0.000 0.440 155 P HA -0.139 nan 4.420 nan 0.000 0.216 155 P C 0.739 177.828 177.300 -0.352 0.000 1.150 155 P CA 1.367 64.274 63.100 -0.322 0.000 0.843 155 P CB -0.083 31.325 31.700 -0.487 0.000 0.787 156 F N -1.694 118.172 119.950 -0.140 0.000 2.407 156 F HA -0.018 4.511 4.527 0.002 0.000 0.299 156 F C 2.141 177.866 175.800 -0.125 0.000 1.097 156 F CA 0.798 58.711 58.000 -0.146 0.000 1.422 156 F CB -1.048 37.829 39.000 -0.205 0.000 1.067 156 F HN -0.173 nan 8.300 nan 0.000 0.539 157 L N -0.651 120.590 121.223 0.031 0.000 2.131 157 L HA -0.059 4.283 4.340 0.003 0.000 0.206 157 L C 2.611 179.469 176.870 -0.019 0.000 1.087 157 L CA 0.965 55.797 54.840 -0.012 0.000 0.767 157 L CB -0.819 41.243 42.059 0.006 0.000 0.917 157 L HN 0.107 nan 8.230 nan 0.000 0.441 158 A N -0.607 122.191 122.820 -0.038 0.000 2.066 158 A HA -0.121 4.200 4.320 0.003 0.000 0.218 158 A C 2.392 179.970 177.584 -0.010 0.000 1.157 158 A CA 0.692 52.713 52.037 -0.027 0.000 0.670 158 A CB -0.358 18.599 19.000 -0.071 0.000 0.804 158 A HN 0.164 nan 8.150 nan 0.000 0.453 159 R N 0.624 121.104 120.500 -0.033 0.000 2.083 159 R HA -0.072 4.270 4.340 0.003 0.000 0.237 159 R C 0.611 176.928 176.300 0.028 0.000 1.137 159 R CA 1.454 57.537 56.100 -0.029 0.000 0.951 159 R CB -0.340 29.934 30.300 -0.042 0.000 0.851 159 R HN 0.426 nan 8.270 nan 0.000 0.434 160 K N 0.285 120.736 120.400 0.085 0.000 3.165 160 K HA 0.072 4.393 4.320 0.003 0.000 0.270 160 K C -0.193 176.525 176.600 0.197 0.000 1.111 160 K CA 0.360 56.729 56.287 0.138 0.000 1.216 160 K CB -0.158 32.439 32.500 0.161 0.000 1.229 160 K HN 0.406 nan 8.250 nan 0.000 0.435 161 G N 2.474 111.335 108.800 0.101 0.000 2.296 161 G HA2 -0.248 3.713 3.960 0.003 0.000 0.263 161 G HA3 -0.248 3.713 3.960 0.003 0.000 0.263 161 G C -0.670 174.210 174.900 -0.033 0.000 0.887 161 G CA 0.167 45.283 45.100 0.027 0.000 1.318 161 G HN 0.563 nan 8.290 nan 0.000 0.403 162 H N -0.044 119.027 119.070 0.001 0.000 2.821 162 H HA 0.504 5.062 4.556 0.003 0.000 0.373 162 H C 0.905 176.240 175.328 0.012 0.000 1.165 162 H CA -0.010 56.047 56.048 0.014 0.000 1.154 162 H CB 1.906 31.686 29.762 0.030 0.000 1.765 162 H HN 0.580 nan 8.280 nan 0.000 0.549 163 T N 0.253 114.880 114.554 0.122 0.000 2.933 163 T HA -0.012 4.339 4.350 0.003 0.000 0.306 163 T C -1.812 172.936 174.700 0.080 0.000 1.045 163 T CA -1.034 61.112 62.100 0.076 0.000 1.143 163 T CB 0.662 69.570 68.868 0.067 0.000 1.003 163 T HN 0.317 nan 8.240 nan 0.000 0.540 164 P HA -0.080 nan 4.420 nan 0.000 0.218 164 P C 1.084 178.399 177.300 0.024 0.000 1.146 164 P CA 1.041 64.155 63.100 0.024 0.000 0.813 164 P CB 0.106 31.810 31.700 0.006 0.000 0.778 165 E N -0.606 119.611 120.200 0.028 0.000 2.076 165 E HA -0.120 4.231 4.350 0.003 0.000 0.190 165 E C 2.038 178.637 176.600 -0.001 0.000 0.979 165 E CA 0.775 57.180 56.400 0.008 0.000 0.807 165 E CB -0.690 29.015 29.700 0.009 0.000 0.761 165 E HN 0.335 nan 8.360 nan 0.000 0.454 166 E N 0.359 120.600 120.200 0.069 0.000 2.110 166 E HA -0.155 4.196 4.350 0.003 0.000 0.193 166 E C 1.909 178.572 176.600 0.106 0.000 0.988 166 E CA 0.861 57.351 56.400 0.150 0.000 0.804 166 E CB 0.168 30.022 29.700 0.256 0.000 0.745 166 E HN 0.059 nan 8.360 nan 0.000 0.458 167 V N 0.979 120.940 119.914 0.079 0.000 2.343 167 V HA -0.229 3.893 4.120 0.003 0.000 0.247 167 V C 2.304 178.440 176.094 0.071 0.000 1.051 167 V CA 1.999 64.333 62.300 0.057 0.000 1.036 167 V CB -0.385 31.458 31.823 0.034 0.000 0.654 167 V HN 0.227 nan 8.190 nan 0.000 0.451 168 E N 0.513 120.739 120.200 0.044 0.000 2.110 168 E HA -0.196 4.156 4.350 0.003 0.000 0.193 168 E C 2.164 178.803 176.600 0.065 0.000 0.988 168 E CA 1.496 57.944 56.400 0.079 0.000 0.804 168 E CB -0.193 29.529 29.700 0.037 0.000 0.745 168 E HN 0.540 nan 8.360 nan 0.000 0.458 169 K N -0.597 119.738 120.400 -0.108 0.000 2.057 169 K HA -0.033 4.288 4.320 0.003 0.000 0.206 169 K C 2.285 178.804 176.600 -0.135 0.000 1.050 169 K CA 1.486 57.575 56.287 -0.331 0.000 0.935 169 K CB -0.148 31.730 32.500 -1.036 0.000 0.715 169 K HN 0.190 nan 8.250 nan 0.000 0.439 170 M N -0.452 119.184 119.600 0.060 0.000 2.117 170 M HA -0.199 4.282 4.480 0.003 0.000 0.262 170 M C 2.182 178.644 176.300 0.270 0.000 1.065 170 M CA 1.574 57.007 55.300 0.222 0.000 1.114 170 M CB -0.319 32.397 32.600 0.193 0.000 1.361 170 M HN 0.173 nan 8.290 nan 0.000 0.408 171 Y N 1.363 121.742 120.300 0.131 0.000 2.145 171 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 171 Y C 2.493 178.555 175.900 0.271 0.000 1.145 171 Y CA 1.599 59.816 58.100 0.195 0.000 1.148 171 Y CB -0.345 38.185 38.460 0.117 0.000 0.981 171 Y HN 0.187 nan 8.280 nan 0.000 0.507 172 Q N 0.427 120.291 119.800 0.107 0.000 2.096 172 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 172 Q C 2.573 178.584 176.000 0.018 0.000 0.982 172 Q CA 1.606 57.413 55.803 0.007 0.000 0.850 172 Q CB -1.009 27.731 28.738 0.002 0.000 0.901 172 Q HN 0.636 nan 8.270 nan 0.000 0.422 173 A N 0.785 123.647 122.820 0.070 0.000 1.877 173 A HA -0.189 4.132 4.320 0.003 0.000 0.216 173 A C 1.871 179.596 177.584 0.236 0.000 1.186 173 A CA 1.273 53.380 52.037 0.117 0.000 0.620 173 A CB -1.199 17.878 19.000 0.127 0.000 0.822 173 A HN 0.628 nan 8.150 nan 0.000 0.443 174 W N -0.266 121.100 121.300 0.110 0.000 2.363 174 W HA -0.215 4.447 4.660 0.002 0.000 0.296 174 W C 1.846 178.465 176.519 0.167 0.000 1.212 174 W CA 1.954 59.384 57.345 0.143 0.000 1.260 174 W CB -0.434 29.114 29.460 0.148 0.000 1.131 174 W HN 0.430 nan 8.180 nan 0.000 0.530 175 F N 2.125 122.060 119.950 -0.025 0.000 2.102 175 F HA -0.149 4.379 4.527 0.001 0.000 0.298 175 F C 2.181 177.929 175.800 -0.086 0.000 1.105 175 F CA 1.885 59.808 58.000 -0.129 0.000 1.239 175 F CB -0.852 37.963 39.000 -0.309 0.000 0.991 175 F HN -0.172 nan 8.300 nan 0.000 0.474 176 K N 0.188 120.569 120.400 -0.032 0.000 2.063 176 K HA -0.120 4.201 4.320 0.003 0.000 0.208 176 K C 2.296 178.903 176.600 0.011 0.000 1.048 176 K CA 1.474 57.724 56.287 -0.061 0.000 0.928 176 K CB -0.534 32.035 32.500 0.114 0.000 0.713 176 K HN 0.303 nan 8.250 nan 0.000 0.442 177 A N 0.786 123.623 122.820 0.029 0.000 1.930 177 A HA -0.115 4.206 4.320 0.003 0.000 0.217 177 A C 2.187 179.665 177.584 -0.177 0.000 1.175 177 A CA 1.784 53.775 52.037 -0.076 0.000 0.627 177 A CB -0.757 18.208 19.000 -0.059 0.000 0.815 177 A HN 0.234 nan 8.150 nan 0.000 0.443 178 T N 0.008 114.425 114.554 -0.228 0.000 2.737 178 T HA -0.114 4.237 4.350 0.003 0.000 0.265 178 T C 2.051 176.674 174.700 -0.129 0.000 1.038 178 T CA 1.963 63.962 62.100 -0.168 0.000 1.144 178 T CB -0.621 68.194 68.868 -0.088 0.000 0.866 178 T HN 0.557 nan 8.240 nan 0.000 0.434 179 T N 2.770 117.309 114.554 -0.025 0.000 2.684 179 T HA -0.091 4.261 4.350 0.003 0.000 0.267 179 T C 1.923 176.549 174.700 -0.122 0.000 1.036 179 T CA 1.064 63.148 62.100 -0.028 0.000 1.148 179 T CB -0.628 68.257 68.868 0.030 0.000 0.863 179 T HN 0.119 nan 8.240 nan 0.000 0.436 180 L N 1.096 122.241 121.223 -0.131 0.000 2.021 180 L HA -0.213 4.128 4.340 0.003 0.000 0.215 180 L C 2.499 179.233 176.870 -0.228 0.000 1.074 180 L CA 1.870 56.623 54.840 -0.145 0.000 0.760 180 L CB -0.641 41.338 42.059 -0.133 0.000 0.889 180 L HN 0.297 nan 8.230 nan 0.000 0.433 181 Q N -1.457 118.138 119.800 -0.343 0.000 2.020 181 Q HA -0.145 4.197 4.340 0.003 0.000 0.198 181 Q C 2.175 177.439 176.000 -1.227 0.000 0.974 181 Q CA 1.742 57.110 55.803 -0.724 0.000 0.829 181 Q CB -0.318 28.016 28.738 -0.674 0.000 0.894 181 Q HN 0.461 nan 8.270 nan 0.000 0.433 182 V N 1.480 120.818 119.914 -0.961 0.000 2.380 182 V HA -0.331 3.790 4.120 0.003 0.000 0.251 182 V C 2.330 178.334 176.094 -0.150 0.000 1.063 182 V CA 1.867 63.846 62.300 -0.535 0.000 1.055 182 V CB -1.136 30.528 31.823 -0.266 0.000 0.657 182 V HN 0.411 nan 8.190 nan 0.000 0.455 183 A N -0.248 122.481 122.820 -0.152 0.000 1.908 183 A HA -0.187 4.135 4.320 0.003 0.000 0.218 183 A C 2.201 179.818 177.584 0.056 0.000 1.181 183 A CA 2.000 54.020 52.037 -0.028 0.000 0.627 183 A CB -0.530 18.417 19.000 -0.089 0.000 0.818 183 A HN 0.529 nan 8.150 nan 0.000 0.445 184 L N -2.157 119.010 121.223 -0.094 0.000 2.217 184 L HA -0.124 4.218 4.340 0.003 0.000 0.211 184 L C 2.159 179.139 176.870 0.184 0.000 1.107 184 L CA 0.291 55.074 54.840 -0.096 0.000 0.783 184 L CB -0.345 41.479 42.059 -0.392 0.000 0.919 184 L HN 0.558 nan 8.230 nan 0.000 0.442 185 W N -0.173 121.153 121.300 0.044 0.000 2.699 185 W HA -0.024 4.638 4.660 0.003 0.000 0.249 185 W C 2.742 179.337 176.519 0.127 0.000 1.280 185 W CA 0.751 58.145 57.345 0.082 0.000 1.345 185 W CB -1.210 28.249 29.460 -0.001 0.000 1.128 185 W HN 0.279 nan 8.180 nan 0.000 0.642 186 S N -1.475 114.369 115.700 0.239 0.000 2.481 186 S HA -0.223 4.248 4.470 0.003 0.000 0.231 186 S C 1.729 176.314 174.600 -0.025 0.000 0.996 186 S CA 0.660 58.746 58.200 -0.190 0.000 0.942 186 S CB -1.064 61.981 63.200 -0.258 0.000 0.768 186 S HN 0.272 nan 8.310 nan 0.000 0.520 187 Y N 4.258 124.486 120.300 -0.119 0.000 2.053 187 Y HA -0.102 4.449 4.550 0.002 0.000 0.277 187 Y C -0.711 175.081 175.900 -0.180 0.000 1.159 187 Y CA 2.394 60.253 58.100 -0.401 0.000 1.125 187 Y CB -1.174 36.977 38.460 -0.515 0.000 0.969 187 Y HN 0.285 nan 8.280 nan 0.000 0.492 188 P HA -0.144 nan 4.420 nan 0.000 0.226 188 P C 0.613 177.430 177.300 -0.806 0.000 1.153 188 P CA 1.627 64.509 63.100 -0.363 0.000 0.777 188 P CB -0.297 31.129 31.700 -0.456 0.000 0.794 189 Y N -0.714 119.260 120.300 -0.543 0.000 2.490 189 Y HA 0.072 4.624 4.550 0.003 0.000 0.285 189 Y C 1.480 177.220 175.900 -0.267 0.000 1.117 189 Y CA 0.061 57.936 58.100 -0.374 0.000 1.262 189 Y CB -0.196 38.074 38.460 -0.316 0.000 1.043 189 Y HN -0.304 nan 8.280 nan 0.000 0.553 190 V N 1.643 121.464 119.914 -0.154 0.000 2.509 190 V HA 0.100 4.221 4.120 0.003 0.000 0.284 190 V C 0.072 176.090 176.094 -0.128 0.000 1.047 190 V CA -1.625 60.600 62.300 -0.124 0.000 0.952 190 V CB 1.286 33.059 31.823 -0.083 0.000 0.988 190 V HN 0.093 nan 8.190 nan 0.000 0.469 191 K N 3.555 123.923 120.400 -0.053 0.000 2.504 191 K HA -0.044 4.278 4.320 0.003 0.000 0.278 191 K C -0.217 176.376 176.600 -0.012 0.000 1.025 191 K CA 0.170 56.448 56.287 -0.015 0.000 1.093 191 K CB 0.040 32.542 32.500 0.003 0.000 0.873 191 K HN 0.602 nan 8.250 nan 0.000 0.483 192 Y N 1.912 122.145 120.300 -0.112 0.000 2.881 192 Y HA -0.065 4.487 4.550 0.003 0.000 0.335 192 Y C 1.335 177.212 175.900 -0.039 0.000 1.263 192 Y CA 1.856 59.898 58.100 -0.098 0.000 1.572 192 Y CB -0.017 38.407 38.460 -0.060 0.000 1.237 192 Y HN 0.908 nan 8.280 nan 0.000 0.568 193 G N 4.157 112.651 108.800 -0.510 0.000 2.194 193 G HA2 -0.274 3.687 3.960 0.003 0.000 0.236 193 G HA3 -0.274 3.687 3.960 0.003 0.000 0.236 193 G C 0.582 175.387 174.900 -0.157 0.000 0.987 193 G CA 0.336 45.195 45.100 -0.401 0.000 0.635 193 G HN 0.599 nan 8.290 nan 0.000 0.520 194 D N -0.724 119.623 120.400 -0.088 0.000 2.407 194 D HA 0.297 4.939 4.640 0.003 0.000 0.208 194 D C 0.906 177.208 176.300 0.005 0.000 1.083 194 D CA -0.338 53.639 54.000 -0.040 0.000 0.844 194 D CB 0.264 41.044 40.800 -0.032 0.000 0.967 194 D HN 0.418 nan 8.370 nan 0.000 0.506 195 F N 0.000 119.877 119.950 -0.121 0.000 2.286 195 F HA 0.000 4.529 4.527 0.004 0.000 0.279 195 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 195 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574