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 2f1d_1_E DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.907 174.900 0.012 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 R N 1.132 121.643 120.500 0.017 0.000 2.413 11 R HA 0.440 4.780 4.340 0.001 0.000 0.333 11 R C -0.616 175.693 176.300 0.016 0.000 1.074 11 R CA 0.479 56.589 56.100 0.015 0.000 0.982 11 R CB -0.078 30.233 30.300 0.019 0.000 0.981 11 R HN 0.288 nan 8.270 nan 0.000 0.452 12 I N 0.551 121.126 120.570 0.008 0.000 2.740 12 I HA 0.472 4.643 4.170 0.001 0.000 0.303 12 I C 0.494 176.611 176.117 0.001 0.000 1.044 12 I CA -0.915 60.389 61.300 0.007 0.000 1.064 12 I CB 2.460 40.462 38.000 0.005 0.000 1.249 12 I HN 0.543 nan 8.210 nan 0.000 0.433 13 G N 2.968 111.769 108.800 0.000 0.000 2.723 13 G HA2 0.516 4.476 3.960 0.001 0.000 0.295 13 G HA3 0.516 4.476 3.960 0.001 0.000 0.295 13 G C -1.438 173.466 174.900 0.006 0.000 1.464 13 G CA -0.279 44.820 45.100 -0.002 0.000 1.012 13 G HN 0.577 nan 8.290 nan 0.000 0.522 14 E N 1.316 121.519 120.200 0.006 0.000 2.151 14 E HA 0.555 4.905 4.350 0.001 0.000 0.275 14 E C -0.925 175.683 176.600 0.013 0.000 0.936 14 E CA -0.494 55.914 56.400 0.014 0.000 0.777 14 E CB 2.250 31.955 29.700 0.007 0.000 1.108 14 E HN 0.232 nan 8.360 nan 0.000 0.401 15 V N 2.801 122.727 119.914 0.020 0.000 2.588 15 V HA 0.624 4.744 4.120 0.001 0.000 0.304 15 V C -0.192 175.915 176.094 0.023 0.000 1.042 15 V CA -0.645 61.664 62.300 0.015 0.000 0.877 15 V CB 1.579 33.406 31.823 0.007 0.000 0.996 15 V HN 0.662 nan 8.190 nan 0.000 0.425 16 K N 3.576 123.986 120.400 0.017 0.000 2.221 16 K HA 0.906 5.226 4.320 0.001 0.000 0.258 16 K C -0.545 176.061 176.600 0.010 0.000 0.944 16 K CA -0.906 55.392 56.287 0.019 0.000 0.823 16 K CB 1.891 34.402 32.500 0.019 0.000 1.113 16 K HN 0.730 nan 8.250 nan 0.000 0.431 17 R N 1.451 121.957 120.500 0.010 0.000 2.502 17 R HA 0.556 4.897 4.340 0.001 0.000 0.298 17 R C -1.786 174.517 176.300 0.005 0.000 1.018 17 R CA -0.490 55.613 56.100 0.004 0.000 0.899 17 R CB 1.759 32.059 30.300 0.000 0.000 1.181 17 R HN 0.454 nan 8.270 nan 0.000 0.444 18 V N 3.420 123.336 119.914 0.003 0.000 2.487 18 V HA 0.568 4.688 4.120 0.001 0.000 0.298 18 V C -0.060 176.033 176.094 -0.002 0.000 1.028 18 V CA -0.622 61.680 62.300 0.003 0.000 0.860 18 V CB 1.777 33.604 31.823 0.006 0.000 0.991 18 V HN 0.949 nan 8.190 nan 0.000 0.427 19 T N 0.432 114.983 114.554 -0.004 0.000 2.865 19 T HA 0.633 4.983 4.350 0.001 0.000 0.294 19 T C 0.967 175.662 174.700 -0.008 0.000 1.119 19 T CA -0.100 61.992 62.100 -0.013 0.000 1.007 19 T CB 1.885 70.737 68.868 -0.027 0.000 1.225 19 T HN 0.652 nan 8.240 nan 0.000 0.515 20 K N 0.130 120.522 120.400 -0.013 0.000 2.286 20 K HA -0.099 4.221 4.320 0.001 0.000 0.203 20 K C 1.673 178.279 176.600 0.009 0.000 1.045 20 K CA 2.258 58.543 56.287 -0.003 0.000 0.935 20 K CB -1.065 31.430 32.500 -0.007 0.000 0.737 20 K HN 0.866 nan 8.250 nan 0.000 0.460 21 E N -0.862 119.335 120.200 -0.004 0.000 2.206 21 E HA 0.072 4.422 4.350 0.001 0.000 0.195 21 E C 1.108 177.743 176.600 0.059 0.000 0.935 21 E CA 0.889 57.304 56.400 0.026 0.000 0.875 21 E CB 0.834 30.500 29.700 -0.056 0.000 0.841 21 E HN 0.671 nan 8.360 nan 0.000 0.477 22 T N -1.545 113.029 114.554 0.034 0.000 2.864 22 T HA 0.452 4.803 4.350 0.001 0.000 0.289 22 T C -0.916 173.800 174.700 0.027 0.000 1.082 22 T CA -1.006 61.120 62.100 0.044 0.000 1.009 22 T CB 1.771 70.667 68.868 0.047 0.000 1.234 22 T HN -0.086 nan 8.240 nan 0.000 0.526 23 N N 0.827 119.543 118.700 0.026 0.000 2.571 23 N HA 0.424 5.165 4.740 0.001 0.000 0.286 23 N C -1.796 173.724 175.510 0.017 0.000 1.138 23 N CA -0.267 52.795 53.050 0.019 0.000 0.859 23 N CB 1.956 40.455 38.487 0.019 0.000 1.414 23 N HN 0.595 nan 8.380 nan 0.000 0.529 24 V N 1.344 121.267 119.914 0.014 0.000 2.715 24 V HA 0.674 4.794 4.120 0.001 0.000 0.310 24 V C -0.090 176.015 176.094 0.018 0.000 1.054 24 V CA -0.670 61.637 62.300 0.012 0.000 0.928 24 V CB 1.807 33.637 31.823 0.011 0.000 1.007 24 V HN 0.674 nan 8.190 nan 0.000 0.437 25 S N 2.790 118.501 115.700 0.018 0.000 2.706 25 S HA 0.674 5.144 4.470 0.001 0.000 0.270 25 S C -1.484 173.151 174.600 0.059 0.000 1.163 25 S CA -0.364 57.865 58.200 0.047 0.000 1.042 25 S CB 1.301 64.546 63.200 0.073 0.000 1.079 25 S HN 0.491 nan 8.310 nan 0.000 0.474 26 V N 3.751 123.711 119.914 0.077 0.000 2.531 26 V HA 0.903 5.023 4.120 0.001 0.000 0.301 26 V C 0.127 176.290 176.094 0.116 0.000 1.034 26 V CA -0.574 61.779 62.300 0.088 0.000 0.865 26 V CB 1.634 33.484 31.823 0.045 0.000 0.995 26 V HN 0.963 nan 8.190 nan 0.000 0.424 27 K N 4.609 125.108 120.400 0.165 0.000 2.397 27 K HA 0.912 5.232 4.320 0.001 0.000 0.253 27 K C -1.243 175.409 176.600 0.086 0.000 0.932 27 K CA -0.397 55.948 56.287 0.097 0.000 0.795 27 K CB 1.836 34.369 32.500 0.055 0.000 1.159 27 K HN 0.674 nan 8.250 nan 0.000 0.424 28 I N 2.018 122.615 120.570 0.045 0.000 2.533 28 I HA 0.316 4.486 4.170 0.001 0.000 0.290 28 I C -0.723 175.411 176.117 0.029 0.000 1.056 28 I CA -1.031 60.290 61.300 0.034 0.000 1.057 28 I CB 2.474 40.467 38.000 -0.012 0.000 1.240 28 I HN 0.708 nan 8.210 nan 0.000 0.423 29 N N 6.790 125.529 118.700 0.064 0.000 2.501 29 N HA 0.334 5.074 4.740 0.001 0.000 0.245 29 N C 0.774 176.369 175.510 0.142 0.000 0.974 29 N CA -0.271 52.824 53.050 0.076 0.000 0.941 29 N CB 1.484 40.014 38.487 0.071 0.000 1.122 29 N HN 0.645 nan 8.380 nan 0.000 0.507 30 L N 1.204 122.493 121.223 0.111 0.000 2.079 30 L HA -0.120 4.220 4.340 0.001 0.000 0.210 30 L C 0.253 177.262 176.870 0.232 0.000 1.081 30 L CA 1.200 56.162 54.840 0.203 0.000 0.752 30 L CB -0.046 42.071 42.059 0.096 0.000 0.896 30 L HN 0.425 nan 8.230 nan 0.000 0.433 31 D N 0.522 120.993 120.400 0.118 0.000 3.179 31 D HA 0.217 4.858 4.640 0.001 0.000 0.267 31 D C 0.652 176.978 176.300 0.044 0.000 1.348 31 D CA 0.126 54.165 54.000 0.065 0.000 0.897 31 D CB 0.575 41.398 40.800 0.038 0.000 1.062 31 D HN 0.182 nan 8.370 nan 0.000 0.494 32 G N 0.002 108.836 108.800 0.057 0.000 2.606 32 G HA2 0.290 4.251 3.960 0.001 0.000 0.262 32 G HA3 0.290 4.251 3.960 0.001 0.000 0.262 32 G C 0.853 175.747 174.900 -0.009 0.000 1.394 32 G CA -0.108 45.013 45.100 0.035 0.000 1.044 32 G HN 0.143 nan 8.290 nan 0.000 0.553 33 T N -4.361 110.187 114.554 -0.010 0.000 3.043 33 T HA 0.424 4.775 4.350 0.001 0.000 0.272 33 T C 1.287 175.962 174.700 -0.041 0.000 0.990 33 T CA 1.045 63.125 62.100 -0.032 0.000 0.897 33 T CB 0.246 69.102 68.868 -0.021 0.000 1.111 33 T HN 2.218 nan 8.240 nan 0.000 0.529 34 G N 0.854 109.638 108.800 -0.027 0.000 2.145 34 G HA2 -0.140 3.821 3.960 0.001 0.000 0.176 34 G HA3 -0.140 3.821 3.960 0.001 0.000 0.176 34 G C -0.154 174.748 174.900 0.003 0.000 1.013 34 G CA -0.248 44.835 45.100 -0.028 0.000 0.689 34 G HN 0.640 nan 8.290 nan 0.000 0.506 35 V N 1.407 121.336 119.914 0.024 0.000 2.415 35 V HA 0.541 4.661 4.120 0.001 0.000 0.267 35 V C 1.087 177.208 176.094 0.045 0.000 1.042 35 V CA 0.411 62.729 62.300 0.031 0.000 1.000 35 V CB 0.910 32.754 31.823 0.035 0.000 1.015 35 V HN 1.122 nan 8.190 nan 0.000 0.478 36 A N 4.346 127.184 122.820 0.030 0.000 2.302 36 A HA 0.514 4.834 4.320 0.001 0.000 0.295 36 A C 0.188 177.786 177.584 0.024 0.000 1.235 36 A CA -0.190 51.861 52.037 0.023 0.000 0.876 36 A CB 0.092 19.095 19.000 0.006 0.000 1.133 36 A HN 0.823 nan 8.150 nan 0.000 0.533 37 D N 1.574 121.990 120.400 0.026 0.000 2.849 37 D HA 0.284 4.925 4.640 0.001 0.000 0.314 37 D C -0.930 175.334 176.300 -0.060 0.000 1.210 37 D CA 0.066 54.082 54.000 0.026 0.000 0.756 37 D CB 0.293 41.166 40.800 0.122 0.000 1.222 37 D HN 0.230 nan 8.370 nan 0.000 0.521 38 S N 0.078 115.732 115.700 -0.076 0.000 2.502 38 S HA 0.675 5.145 4.470 0.001 0.000 0.304 38 S C -0.784 173.755 174.600 -0.102 0.000 1.097 38 S CA -0.743 57.386 58.200 -0.119 0.000 1.045 38 S CB 1.891 65.025 63.200 -0.109 0.000 1.019 38 S HN 0.087 nan 8.310 nan 0.000 0.481 39 S N 1.511 117.143 115.700 -0.113 0.000 2.775 39 S HA 0.407 4.878 4.470 0.001 0.000 0.277 39 S C 0.537 175.094 174.600 -0.072 0.000 1.156 39 S CA -0.638 57.516 58.200 -0.078 0.000 1.081 39 S CB 0.421 63.585 63.200 -0.060 0.000 1.054 39 S HN 0.716 nan 8.310 nan 0.000 0.482 40 S N 2.519 118.183 115.700 -0.061 0.000 2.506 40 S HA 0.427 4.897 4.470 0.001 0.000 0.219 40 S C 1.515 176.107 174.600 -0.014 0.000 1.031 40 S CA 0.391 58.566 58.200 -0.042 0.000 0.911 40 S CB 0.337 63.506 63.200 -0.052 0.000 0.812 40 S HN 1.715 nan 8.310 nan 0.000 0.497 41 G N 1.476 110.269 108.800 -0.012 0.000 2.195 41 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 41 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 41 G C -0.041 174.871 174.900 0.020 0.000 0.984 41 G CA 0.101 45.207 45.100 0.010 0.000 0.633 41 G HN 0.571 nan 8.290 nan 0.000 0.525 42 I N 1.604 122.177 120.570 0.005 0.000 2.412 42 I HA 0.293 4.464 4.170 0.001 0.000 0.279 42 I C -1.141 174.956 176.117 -0.034 0.000 1.063 42 I CA -2.323 58.986 61.300 0.015 0.000 1.193 42 I CB 1.789 39.800 38.000 0.019 0.000 1.370 42 I HN -0.177 nan 8.210 nan 0.000 0.479 43 P HA -0.254 nan 4.420 nan 0.000 0.216 43 P C 1.597 178.879 177.300 -0.030 0.000 1.157 43 P CA 1.595 64.689 63.100 -0.010 0.000 0.880 43 P CB 0.118 31.834 31.700 0.026 0.000 0.791 44 F N -0.507 119.342 119.950 -0.169 0.000 2.234 44 F HA -0.090 4.437 4.527 0.001 0.000 0.299 44 F C 1.970 177.525 175.800 -0.408 0.000 1.087 44 F CA 0.772 58.637 58.000 -0.225 0.000 1.340 44 F CB -0.722 38.122 39.000 -0.260 0.000 1.031 44 F HN -0.233 nan 8.300 nan 0.000 0.500 45 L N 0.437 121.361 121.223 -0.498 0.000 2.056 45 L HA -0.168 4.173 4.340 0.001 0.000 0.207 45 L C 1.925 178.479 176.870 -0.526 0.000 1.078 45 L CA 1.881 56.348 54.840 -0.622 0.000 0.749 45 L CB -1.093 40.699 42.059 -0.446 0.000 0.901 45 L HN 0.008 nan 8.230 nan 0.000 0.433 46 D N -1.539 118.665 120.400 -0.327 0.000 2.144 46 D HA -0.242 4.398 4.640 0.001 0.000 0.199 46 D C 2.018 178.169 176.300 -0.248 0.000 0.984 46 D CA 1.446 55.303 54.000 -0.239 0.000 0.834 46 D CB -0.178 40.541 40.800 -0.135 0.000 0.955 46 D HN 0.505 nan 8.370 nan 0.000 0.465 47 H N 0.198 119.024 119.070 -0.407 0.000 2.387 47 H HA -0.031 4.526 4.556 0.000 0.000 0.299 47 H C 1.842 176.866 175.328 -0.506 0.000 1.090 47 H CA 1.303 57.111 56.048 -0.399 0.000 1.332 47 H CB 0.005 29.504 29.762 -0.438 0.000 1.386 47 H HN -0.050 nan 8.280 nan 0.000 0.516 48 M N -0.430 118.662 119.600 -0.846 0.000 2.254 48 M HA -0.026 4.454 4.480 0.001 0.000 0.265 48 M C 2.254 178.046 176.300 -0.846 0.000 1.066 48 M CA 0.898 55.526 55.300 -1.119 0.000 1.123 48 M CB -0.666 30.836 32.600 -1.830 0.000 1.388 48 M HN 0.313 nan 8.290 nan 0.000 0.425 49 L N -0.381 120.480 121.223 -0.604 0.000 2.313 49 L HA -0.147 4.193 4.340 0.001 0.000 0.214 49 L C 1.659 178.435 176.870 -0.157 0.000 1.119 49 L CA 0.467 55.122 54.840 -0.308 0.000 0.809 49 L CB -0.531 41.387 42.059 -0.236 0.000 0.933 49 L HN 0.190 nan 8.230 nan 0.000 0.449 50 D N -0.294 119.992 120.400 -0.190 0.000 2.144 50 D HA -0.149 4.492 4.640 0.001 0.000 0.200 50 D C 2.278 178.544 176.300 -0.057 0.000 0.978 50 D CA 0.937 54.881 54.000 -0.095 0.000 0.833 50 D CB 0.056 40.809 40.800 -0.078 0.000 0.961 50 D HN 0.251 nan 8.370 nan 0.000 0.470 51 Q N -0.174 119.548 119.800 -0.131 0.000 2.311 51 Q HA -0.003 4.337 4.340 0.001 0.000 0.203 51 Q C 2.207 178.287 176.000 0.133 0.000 0.954 51 Q CA 0.113 55.917 55.803 0.001 0.000 0.885 51 Q CB 0.003 28.637 28.738 -0.173 0.000 0.963 51 Q HN 0.284 nan 8.270 nan 0.000 0.471 52 L N 1.019 122.318 121.223 0.127 0.000 1.994 52 L HA -0.142 4.198 4.340 0.001 0.000 0.208 52 L C 2.254 179.297 176.870 0.288 0.000 1.071 52 L CA 2.015 57.034 54.840 0.298 0.000 0.745 52 L CB -0.676 41.583 42.059 0.332 0.000 0.892 52 L HN 0.128 nan 8.230 nan 0.000 0.431 53 A N -1.528 121.409 122.820 0.194 0.000 1.865 53 A HA -0.263 4.058 4.320 0.001 0.000 0.217 53 A C 2.524 180.126 177.584 0.029 0.000 1.191 53 A CA 2.195 54.315 52.037 0.138 0.000 0.623 53 A CB -1.307 17.747 19.000 0.091 0.000 0.826 53 A HN 0.551 nan 8.150 nan 0.000 0.444 54 S N -1.125 114.598 115.700 0.038 0.000 2.348 54 S HA -0.199 4.271 4.470 0.001 0.000 0.221 54 S C 1.827 176.337 174.600 -0.151 0.000 1.033 54 S CA 1.480 59.650 58.200 -0.050 0.000 1.010 54 S CB -0.582 62.607 63.200 -0.017 0.000 0.891 54 S HN 0.728 nan 8.310 nan 0.000 0.442 55 H N -1.105 117.920 119.070 -0.074 0.000 2.539 55 H HA 0.242 4.798 4.556 0.001 0.000 0.269 55 H C 1.613 176.817 175.328 -0.207 0.000 0.980 55 H CA 0.703 56.691 56.048 -0.100 0.000 1.152 55 H CB 0.150 29.896 29.762 -0.025 0.000 1.407 55 H HN 0.550 nan 8.280 nan 0.000 0.564 56 G N 0.201 108.856 108.800 -0.241 0.000 3.274 56 G HA2 0.196 4.157 3.960 0.001 0.000 0.250 56 G HA3 0.196 4.157 3.960 0.001 0.000 0.250 56 G C 0.581 174.838 174.900 -1.072 0.000 1.024 56 G CA -0.378 44.273 45.100 -0.747 0.000 0.840 56 G HN 0.271 nan 8.290 nan 0.000 0.522 57 L N 0.351 121.248 121.223 -0.542 0.000 3.854 57 L HA -0.198 4.142 4.340 0.001 0.000 0.460 57 L C -0.415 176.245 176.870 -0.349 0.000 1.228 57 L CA 0.124 54.749 54.840 -0.358 0.000 0.760 57 L CB -1.873 40.022 42.059 -0.273 0.000 1.597 57 L HN 0.204 nan 8.230 nan 0.000 0.852 58 F N -0.905 119.038 119.950 -0.012 0.000 2.403 58 F HA 0.418 4.945 4.527 0.000 0.000 0.326 58 F C 1.001 176.805 175.800 0.006 0.000 1.081 58 F CA -1.021 56.978 58.000 -0.002 0.000 1.041 58 F CB 0.855 39.858 39.000 0.007 0.000 1.234 58 F HN -0.076 nan 8.300 nan 0.000 0.503 59 D N 1.577 122.102 120.400 0.209 0.000 2.280 59 D HA 0.392 5.032 4.640 0.001 0.000 0.243 59 D C -0.775 175.609 176.300 0.140 0.000 1.129 59 D CA 0.039 54.117 54.000 0.130 0.000 0.848 59 D CB 1.702 42.555 40.800 0.088 0.000 1.107 59 D HN 0.040 nan 8.370 nan 0.000 0.471 60 V N 3.685 123.675 119.914 0.127 0.000 2.409 60 V HA 0.215 4.335 4.120 0.001 0.000 0.291 60 V C -0.185 175.982 176.094 0.121 0.000 1.020 60 V CA -0.766 61.601 62.300 0.112 0.000 0.848 60 V CB 1.626 33.505 31.823 0.094 0.000 0.990 60 V HN 0.551 nan 8.190 nan 0.000 0.430 61 H N 4.732 123.817 119.070 0.025 0.000 2.762 61 H HA 0.668 5.224 4.556 0.001 0.000 0.310 61 H C -1.713 173.622 175.328 0.013 0.000 1.004 61 H CA -0.269 55.788 56.048 0.015 0.000 1.267 61 H CB 1.824 31.594 29.762 0.013 0.000 1.437 61 H HN 0.461 nan 8.280 nan 0.000 0.498 62 V N 5.277 124.985 119.914 -0.342 0.000 2.715 62 V HA 0.515 4.635 4.120 0.001 0.000 0.310 62 V C -0.171 175.699 176.094 -0.373 0.000 1.054 62 V CA -0.848 61.289 62.300 -0.272 0.000 0.928 62 V CB 2.162 33.914 31.823 -0.117 0.000 1.007 62 V HN 0.701 nan 8.190 nan 0.000 0.437 63 R N 1.790 122.152 120.500 -0.229 0.000 2.518 63 R HA 0.733 5.073 4.340 0.001 0.000 0.287 63 R C -1.151 175.114 176.300 -0.059 0.000 1.135 63 R CA 0.077 56.088 56.100 -0.149 0.000 0.967 63 R CB 1.785 32.003 30.300 -0.136 0.000 1.212 63 R HN 1.042 nan 8.270 nan 0.000 0.422 64 A N 1.855 124.651 122.820 -0.039 0.000 2.498 64 A HA 0.840 5.160 4.320 0.001 0.000 0.298 64 A C -1.158 176.428 177.584 0.003 0.000 1.075 64 A CA -0.680 51.351 52.037 -0.009 0.000 0.714 64 A CB 2.043 21.042 19.000 -0.002 0.000 1.299 64 A HN 0.510 nan 8.150 nan 0.000 0.407 65 T N 0.239 114.803 114.554 0.018 0.000 2.921 65 T HA 0.804 5.155 4.350 0.001 0.000 0.297 65 T C 0.058 174.786 174.700 0.048 0.000 1.013 65 T CA -0.013 62.104 62.100 0.029 0.000 0.990 65 T CB 1.825 70.707 68.868 0.023 0.000 1.023 65 T HN 1.677 nan 8.240 nan 0.000 0.447 66 G N 0.666 109.507 108.800 0.069 0.000 2.634 66 G HA2 0.476 4.437 3.960 0.001 0.000 0.309 66 G HA3 0.476 4.437 3.960 0.001 0.000 0.309 66 G C -1.004 173.988 174.900 0.155 0.000 1.299 66 G CA -0.828 44.333 45.100 0.102 0.000 0.798 66 G HN 0.552 nan 8.290 nan 0.000 0.490 67 D N 0.226 120.732 120.400 0.176 0.000 2.389 67 D HA 0.083 4.723 4.640 0.001 0.000 0.250 67 D C 2.247 178.607 176.300 0.100 0.000 1.136 67 D CA 0.105 54.209 54.000 0.173 0.000 0.945 67 D CB 0.335 41.168 40.800 0.056 0.000 0.890 67 D HN 0.151 nan 8.370 nan 0.000 0.525 68 V N 1.926 121.933 119.914 0.155 0.000 2.418 68 V HA -0.378 3.742 4.120 0.001 0.000 0.258 68 V C 2.487 178.630 176.094 0.082 0.000 1.088 68 V CA 2.154 64.512 62.300 0.096 0.000 1.091 68 V CB -0.840 31.042 31.823 0.098 0.000 0.669 68 V HN 0.670 nan 8.190 nan 0.000 0.461 69 H N -0.741 118.333 119.070 0.007 0.000 2.421 69 H HA -0.093 4.464 4.556 0.001 0.000 0.298 69 H C 2.121 177.444 175.328 -0.010 0.000 1.087 69 H CA 2.068 58.117 56.048 0.001 0.000 1.330 69 H CB -0.473 29.293 29.762 0.006 0.000 1.388 69 H HN 0.457 nan 8.280 nan 0.000 0.526 70 I N -0.063 120.189 120.570 -0.530 0.000 2.270 70 I HA -0.023 4.148 4.170 0.001 0.000 0.239 70 I C 0.547 176.535 176.117 -0.216 0.000 1.080 70 I CA 1.071 62.149 61.300 -0.370 0.000 1.383 70 I CB 0.098 37.842 38.000 -0.428 0.000 1.097 70 I HN 0.154 nan 8.210 nan 0.000 0.420 71 D N -1.314 118.959 120.400 -0.212 0.000 2.692 71 D HA 0.124 4.764 4.640 0.001 0.000 0.290 71 D C -0.979 175.259 176.300 -0.102 0.000 1.281 71 D CA -0.390 53.514 54.000 -0.159 0.000 0.804 71 D CB 1.521 42.176 40.800 -0.241 0.000 1.331 71 D HN -0.157 nan 8.370 nan 0.000 0.432 72 D N -0.827 119.546 120.400 -0.046 0.000 2.360 72 D HA 0.018 4.658 4.640 0.001 0.000 0.210 72 D C 1.349 177.651 176.300 0.004 0.000 1.047 72 D CA 0.314 54.320 54.000 0.009 0.000 0.854 72 D CB -0.026 40.823 40.800 0.080 0.000 0.936 72 D HN 0.458 nan 8.370 nan 0.000 0.514 73 H N 0.129 119.110 119.070 -0.148 0.000 2.390 73 H HA -0.107 4.449 4.556 0.000 0.000 0.298 73 H C 1.570 176.877 175.328 -0.035 0.000 1.106 73 H CA 1.910 57.882 56.048 -0.126 0.000 1.297 73 H CB 0.197 29.866 29.762 -0.154 0.000 1.375 73 H HN 0.338 nan 8.280 nan 0.000 0.509 74 H N -2.119 117.016 119.070 0.109 0.000 2.403 74 H HA -0.020 4.536 4.556 0.001 0.000 0.298 74 H C 1.935 177.263 175.328 -0.001 0.000 1.059 74 H CA 1.075 57.159 56.048 0.061 0.000 1.363 74 H CB 0.462 30.256 29.762 0.053 0.000 1.410 74 H HN 0.325 nan 8.280 nan 0.000 0.528 75 T N 0.329 114.962 114.554 0.132 0.000 2.809 75 T HA -0.153 4.197 4.350 0.001 0.000 0.260 75 T C 1.837 176.564 174.700 0.045 0.000 1.039 75 T CA 0.713 62.858 62.100 0.076 0.000 1.141 75 T CB -0.271 68.639 68.868 0.071 0.000 0.869 75 T HN 0.413 nan 8.240 nan 0.000 0.437 76 N N 1.076 119.797 118.700 0.034 0.000 2.037 76 N HA -0.232 4.508 4.740 0.001 0.000 0.196 76 N C 1.985 177.476 175.510 -0.031 0.000 1.034 76 N CA 1.872 54.944 53.050 0.037 0.000 0.861 76 N CB -0.095 38.398 38.487 0.010 0.000 1.039 76 N HN 0.557 nan 8.380 nan 0.000 0.427 77 E N -0.043 120.045 120.200 -0.187 0.000 2.072 77 E HA -0.143 4.208 4.350 0.001 0.000 0.191 77 E C 1.009 177.547 176.600 -0.103 0.000 0.985 77 E CA 1.168 57.402 56.400 -0.277 0.000 0.801 77 E CB 0.073 29.552 29.700 -0.368 0.000 0.750 77 E HN 0.318 nan 8.360 nan 0.000 0.452 78 D N 0.066 120.444 120.400 -0.037 0.000 2.277 78 D HA -0.033 4.607 4.640 0.001 0.000 0.208 78 D C 1.872 178.169 176.300 -0.005 0.000 0.962 78 D CA 0.463 54.453 54.000 -0.016 0.000 0.865 78 D CB 0.139 40.940 40.800 0.001 0.000 0.939 78 D HN 0.315 nan 8.370 nan 0.000 0.510 79 I N 0.866 121.448 120.570 0.019 0.000 2.439 79 I HA -0.157 4.013 4.170 0.001 0.000 0.251 79 I C 2.338 178.482 176.117 0.045 0.000 1.139 79 I CA 0.620 61.951 61.300 0.052 0.000 1.438 79 I CB 0.105 38.160 38.000 0.091 0.000 1.085 79 I HN -0.094 nan 8.210 nan 0.000 0.427 80 A N 0.451 123.259 122.820 -0.020 0.000 1.935 80 A HA 0.013 4.333 4.320 0.001 0.000 0.214 80 A C 2.200 179.646 177.584 -0.228 0.000 1.178 80 A CA 0.691 52.562 52.037 -0.277 0.000 0.640 80 A CB -0.531 18.138 19.000 -0.552 0.000 0.825 80 A HN 0.309 nan 8.150 nan 0.000 0.447 81 L N -0.559 120.585 121.223 -0.132 0.000 2.083 81 L HA -0.171 4.169 4.340 0.001 0.000 0.209 81 L C 3.031 179.865 176.870 -0.061 0.000 1.083 81 L CA 1.006 55.794 54.840 -0.087 0.000 0.752 81 L CB -0.480 41.548 42.059 -0.052 0.000 0.899 81 L HN 0.431 nan 8.230 nan 0.000 0.433 82 A N 0.268 123.062 122.820 -0.043 0.000 1.898 82 A HA -0.142 4.179 4.320 0.001 0.000 0.216 82 A C 2.208 179.779 177.584 -0.022 0.000 1.181 82 A CA 1.364 53.389 52.037 -0.021 0.000 0.620 82 A CB -0.556 18.442 19.000 -0.003 0.000 0.819 82 A HN 0.339 nan 8.150 nan 0.000 0.442 83 I N -0.371 120.181 120.570 -0.030 0.000 2.315 83 I HA -0.154 4.016 4.170 0.001 0.000 0.248 83 I C 2.569 178.660 176.117 -0.042 0.000 1.117 83 I CA 1.040 62.328 61.300 -0.020 0.000 1.404 83 I CB -0.428 37.580 38.000 0.014 0.000 1.071 83 I HN 0.400 nan 8.210 nan 0.000 0.419 84 G N -0.186 108.571 108.800 -0.073 0.000 2.484 84 G HA2 -0.149 3.811 3.960 0.001 0.000 0.218 84 G HA3 -0.149 3.811 3.960 0.001 0.000 0.218 84 G C 1.604 176.479 174.900 -0.042 0.000 1.130 84 G CA 1.025 46.088 45.100 -0.061 0.000 0.784 84 G HN 0.273 nan 8.290 nan 0.000 0.543 85 T N 1.144 115.676 114.554 -0.037 0.000 2.937 85 T HA 0.196 4.546 4.350 0.001 0.000 0.260 85 T C 2.774 177.461 174.700 -0.022 0.000 1.051 85 T CA 0.904 62.988 62.100 -0.026 0.000 1.141 85 T CB -0.103 68.752 68.868 -0.021 0.000 0.879 85 T HN 0.308 nan 8.240 nan 0.000 0.459 86 A N 0.907 123.715 122.820 -0.020 0.000 2.067 86 A HA 0.073 4.393 4.320 0.001 0.000 0.219 86 A C 2.128 179.694 177.584 -0.030 0.000 1.158 86 A CA 0.939 52.966 52.037 -0.016 0.000 0.661 86 A CB -0.565 18.431 19.000 -0.006 0.000 0.801 86 A HN 0.373 nan 8.150 nan 0.000 0.452 87 L N -1.301 119.897 121.223 -0.041 0.000 2.162 87 L HA 0.056 4.396 4.340 0.001 0.000 0.205 87 L C 2.178 179.022 176.870 -0.044 0.000 1.086 87 L CA 1.195 56.000 54.840 -0.059 0.000 0.778 87 L CB -0.359 41.664 42.059 -0.060 0.000 0.928 87 L HN 0.374 nan 8.230 nan 0.000 0.446 88 L N -0.632 120.571 121.223 -0.033 0.000 2.027 88 L HA -0.161 4.179 4.340 0.001 0.000 0.206 88 L C 2.392 179.249 176.870 -0.021 0.000 1.074 88 L CA 1.752 56.577 54.840 -0.026 0.000 0.745 88 L CB -0.613 41.432 42.059 -0.023 0.000 0.898 88 L HN 0.148 nan 8.230 nan 0.000 0.433 89 K N -0.312 120.077 120.400 -0.018 0.000 1.978 89 K HA -0.185 4.136 4.320 0.001 0.000 0.214 89 K C 2.116 178.707 176.600 -0.014 0.000 1.049 89 K CA 1.668 57.947 56.287 -0.014 0.000 0.939 89 K CB -0.738 31.756 32.500 -0.010 0.000 0.721 89 K HN 0.440 nan 8.250 nan 0.000 0.441 90 A N 1.492 124.302 122.820 -0.017 0.000 1.969 90 A HA -0.265 4.055 4.320 0.001 0.000 0.223 90 A C 2.177 179.753 177.584 -0.014 0.000 1.218 90 A CA 1.947 53.974 52.037 -0.016 0.000 0.667 90 A CB -1.020 17.962 19.000 -0.029 0.000 0.826 90 A HN 0.264 nan 8.150 nan 0.000 0.472 91 L N -2.054 119.157 121.223 -0.020 0.000 2.109 91 L HA 0.118 4.458 4.340 0.001 0.000 0.207 91 L C 2.102 178.966 176.870 -0.010 0.000 1.086 91 L CA 0.714 55.544 54.840 -0.017 0.000 0.760 91 L CB -0.946 41.098 42.059 -0.024 0.000 0.910 91 L HN 0.759 nan 8.230 nan 0.000 0.437 92 G N 0.142 108.936 108.800 -0.010 0.000 2.591 92 G HA2 -0.499 3.462 3.960 0.001 0.000 0.298 92 G HA3 -0.499 3.462 3.960 0.001 0.000 0.298 92 G C 0.710 175.606 174.900 -0.008 0.000 1.195 92 G CA 0.680 45.775 45.100 -0.007 0.000 0.989 92 G HN 0.359 nan 8.290 nan 0.000 0.551 93 E N 1.185 121.382 120.200 -0.005 0.000 2.463 93 E HA 0.333 4.684 4.350 0.001 0.000 0.191 93 E C 1.208 177.805 176.600 -0.004 0.000 1.083 93 E CA 1.152 57.549 56.400 -0.004 0.000 0.872 93 E CB -0.612 29.088 29.700 -0.001 0.000 0.966 93 E HN 1.062 nan 8.360 nan 0.000 0.491 94 R N -1.187 119.309 120.500 -0.007 0.000 3.301 94 R HA -0.161 4.179 4.340 0.001 0.000 0.249 94 R C 0.367 176.666 176.300 -0.001 0.000 0.964 94 R CA 0.874 56.968 56.100 -0.009 0.000 0.653 94 R CB -2.528 27.759 30.300 -0.020 0.000 1.043 94 R HN 0.539 nan 8.270 nan 0.000 0.454 95 K N 0.723 121.125 120.400 0.004 0.000 2.262 95 K HA 0.468 4.789 4.320 0.001 0.000 0.282 95 K C 1.216 177.824 176.600 0.013 0.000 1.066 95 K CA 0.172 56.464 56.287 0.008 0.000 0.901 95 K CB 1.047 33.551 32.500 0.007 0.000 1.089 95 K HN 0.651 nan 8.250 nan 0.000 0.476 96 G N 1.590 110.401 108.800 0.018 0.000 2.162 96 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 96 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 96 G C 0.388 175.305 174.900 0.028 0.000 0.976 96 G CA 0.402 45.516 45.100 0.023 0.000 0.655 96 G HN 1.544 nan 8.290 nan 0.000 0.533 97 I N -2.877 117.709 120.570 0.026 0.000 2.662 97 I HA 0.427 4.598 4.170 0.001 0.000 0.291 97 I C 1.387 177.534 176.117 0.051 0.000 1.046 97 I CA -0.878 60.440 61.300 0.030 0.000 1.361 97 I CB 0.477 38.487 38.000 0.016 0.000 1.429 97 I HN -0.149 nan 8.210 nan 0.000 0.558 98 N N 2.444 121.184 118.700 0.066 0.000 2.104 98 N HA -0.204 4.536 4.740 0.001 0.000 0.190 98 N C 1.278 176.884 175.510 0.161 0.000 1.024 98 N CA 1.614 54.734 53.050 0.116 0.000 0.853 98 N CB -0.413 38.142 38.487 0.113 0.000 1.008 98 N HN 0.755 nan 8.380 nan 0.000 0.424 99 R N -2.295 118.234 120.500 0.048 0.000 3.177 99 R HA -0.186 4.154 4.340 0.001 0.000 0.315 99 R C -0.794 175.349 176.300 -0.261 0.000 0.603 99 R CA 1.141 57.163 56.100 -0.130 0.000 1.571 99 R CB -1.244 28.923 30.300 -0.221 0.000 1.574 99 R HN 0.137 nan 8.270 nan 0.000 0.440 100 F N 0.366 120.342 119.950 0.043 0.000 2.420 100 F HA 0.587 5.114 4.527 0.000 0.000 0.342 100 F C 0.981 176.817 175.800 0.060 0.000 1.113 100 F CA 0.122 58.154 58.000 0.054 0.000 1.059 100 F CB 1.988 41.021 39.000 0.055 0.000 1.128 100 F HN 0.104 nan 8.300 nan 0.000 0.475 101 G N 1.298 110.233 108.800 0.225 0.000 2.513 101 G HA2 0.509 4.469 3.960 0.001 0.000 0.317 101 G HA3 0.509 4.469 3.960 0.001 0.000 0.317 101 G C -2.175 172.847 174.900 0.203 0.000 1.277 101 G CA -0.464 44.742 45.100 0.176 0.000 0.955 101 G HN 0.536 nan 8.290 nan 0.000 0.484 102 D N 0.446 120.979 120.400 0.222 0.000 2.764 102 D HA 0.552 5.193 4.640 0.001 0.000 0.227 102 D C -1.928 174.594 176.300 0.370 0.000 1.347 102 D CA -0.365 53.793 54.000 0.263 0.000 0.953 102 D CB 1.231 42.176 40.800 0.241 0.000 1.476 102 D HN 0.163 nan 8.370 nan 0.000 0.585 103 F N 2.192 122.241 119.950 0.165 0.000 2.623 103 F HA 0.414 4.942 4.527 0.001 0.000 0.323 103 F C -1.065 174.856 175.800 0.202 0.000 1.158 103 F CA -0.371 57.718 58.000 0.148 0.000 1.030 103 F CB 2.118 41.176 39.000 0.096 0.000 1.280 103 F HN 0.117 nan 8.300 nan 0.000 0.474 104 T N 5.068 119.388 114.554 -0.391 0.000 2.749 104 T HA 0.766 5.117 4.350 0.001 0.000 0.287 104 T C -0.396 173.988 174.700 -0.526 0.000 0.970 104 T CA -0.377 61.558 62.100 -0.276 0.000 0.980 104 T CB 1.001 69.739 68.868 -0.217 0.000 0.924 104 T HN 0.737 nan 8.240 nan 0.000 0.456 105 A N 5.638 128.344 122.820 -0.189 0.000 2.331 105 A HA 0.841 5.162 4.320 0.001 0.000 0.320 105 A C -2.725 174.847 177.584 -0.020 0.000 1.138 105 A CA -1.951 50.049 52.037 -0.062 0.000 0.790 105 A CB 1.084 20.198 19.000 0.189 0.000 1.206 105 A HN 0.514 nan 8.150 nan 0.000 0.470 106 P HA 0.511 nan 4.420 nan 0.000 0.287 106 P C -1.233 176.060 177.300 -0.013 0.000 1.270 106 P CA -0.522 62.569 63.100 -0.014 0.000 0.844 106 P CB 1.614 33.302 31.700 -0.021 0.000 1.068 107 L N 3.079 124.279 121.223 -0.040 0.000 2.485 107 L HA 0.407 4.747 4.340 0.001 0.000 0.260 107 L C -0.059 176.700 176.870 -0.185 0.000 0.998 107 L CA 0.267 55.038 54.840 -0.115 0.000 0.883 107 L CB -0.525 41.460 42.059 -0.123 0.000 1.196 107 L HN 0.376 nan 8.230 nan 0.000 0.443 108 D N 1.797 122.108 120.400 -0.148 0.000 3.996 108 D HA -0.308 4.333 4.640 0.001 0.000 0.140 108 D C 1.171 177.472 176.300 0.000 0.000 0.829 108 D CA 1.979 55.928 54.000 -0.084 0.000 1.111 108 D CB -0.294 40.420 40.800 -0.144 0.000 0.516 108 D HN 0.739 nan 8.370 nan 0.000 0.517 109 E N 2.143 122.387 120.200 0.073 0.000 2.358 109 E HA 0.175 4.526 4.350 0.001 0.000 0.195 109 E C 0.708 177.347 176.600 0.065 0.000 1.010 109 E CA 0.988 57.434 56.400 0.078 0.000 0.856 109 E CB -0.137 29.628 29.700 0.107 0.000 0.795 109 E HN 0.473 nan 8.360 nan 0.000 0.504 110 A N 1.149 124.014 122.820 0.075 0.000 2.332 110 A HA 0.500 4.820 4.320 0.001 0.000 0.258 110 A C -0.422 177.176 177.584 0.023 0.000 1.087 110 A CA -0.432 51.640 52.037 0.059 0.000 0.802 110 A CB 0.492 19.546 19.000 0.090 0.000 1.042 110 A HN 0.260 nan 8.150 nan 0.000 0.489 111 L N 2.355 123.587 121.223 0.016 0.000 2.666 111 L HA 0.413 4.754 4.340 0.001 0.000 0.258 111 L C -1.617 175.255 176.870 0.004 0.000 0.991 111 L CA -0.080 54.759 54.840 -0.002 0.000 0.916 111 L CB 1.221 43.271 42.059 -0.016 0.000 1.199 111 L HN 0.527 nan 8.230 nan 0.000 0.439 112 I N 3.556 124.133 120.570 0.012 0.000 2.404 112 I HA 0.358 4.528 4.170 0.001 0.000 0.293 112 I C -0.051 176.104 176.117 0.063 0.000 0.992 112 I CA -0.418 60.894 61.300 0.020 0.000 1.149 112 I CB 1.481 39.485 38.000 0.006 0.000 1.315 112 I HN 0.647 nan 8.210 nan 0.000 0.446 113 H N 5.933 124.976 119.070 -0.045 0.000 2.488 113 H HA 0.634 5.190 4.556 0.000 0.000 0.322 113 H C -1.586 173.744 175.328 0.004 0.000 1.078 113 H CA -0.574 55.456 56.048 -0.030 0.000 1.260 113 H CB 1.859 31.600 29.762 -0.036 0.000 1.425 113 H HN 0.347 nan 8.280 nan 0.000 0.471 114 V N 3.993 123.783 119.914 -0.207 0.000 2.604 114 V HA 0.295 4.416 4.120 0.001 0.000 0.305 114 V C -0.220 175.727 176.094 -0.245 0.000 1.043 114 V CA -0.650 61.532 62.300 -0.195 0.000 0.888 114 V CB 1.676 33.528 31.823 0.049 0.000 0.995 114 V HN 0.770 nan 8.190 nan 0.000 0.429 115 S N 4.248 119.849 115.700 -0.166 0.000 2.575 115 S HA 0.897 5.368 4.470 0.001 0.000 0.278 115 S C -1.233 173.429 174.600 0.103 0.000 1.139 115 S CA -0.508 57.692 58.200 0.000 0.000 0.954 115 S CB 1.268 64.465 63.200 -0.005 0.000 1.054 115 S HN 0.834 nan 8.310 nan 0.000 0.483 116 L N 1.615 122.926 121.223 0.147 0.000 2.479 116 L HA 0.974 5.314 4.340 0.001 0.000 0.255 116 L C -1.514 175.412 176.870 0.092 0.000 1.026 116 L CA -0.669 54.243 54.840 0.119 0.000 0.842 116 L CB 1.840 43.971 42.059 0.120 0.000 1.444 116 L HN 0.515 nan 8.230 nan 0.000 0.409 117 D N 0.862 121.249 120.400 -0.022 0.000 2.890 117 D HA 0.381 5.021 4.640 0.001 0.000 0.233 117 D C -1.457 174.716 176.300 -0.212 0.000 1.306 117 D CA -0.169 53.668 54.000 -0.273 0.000 0.929 117 D CB 1.562 42.200 40.800 -0.271 0.000 1.512 117 D HN 0.767 nan 8.370 nan 0.000 0.568 118 L N 3.436 124.512 121.223 -0.245 0.000 2.401 118 L HA 0.242 4.583 4.340 0.001 0.000 0.283 118 L C 1.292 178.068 176.870 -0.158 0.000 1.151 118 L CA -0.089 54.663 54.840 -0.146 0.000 0.942 118 L CB 0.411 42.405 42.059 -0.109 0.000 1.283 118 L HN 0.423 nan 8.230 nan 0.000 0.442 119 S N -0.380 115.254 115.700 -0.109 0.000 2.524 119 S HA 0.235 4.705 4.470 0.001 0.000 0.222 119 S C 1.456 176.030 174.600 -0.043 0.000 1.040 119 S CA 0.251 58.398 58.200 -0.087 0.000 0.915 119 S CB 0.934 64.097 63.200 -0.062 0.000 0.831 119 S HN 0.790 nan 8.310 nan 0.000 0.492 120 G N 1.794 110.574 108.800 -0.033 0.000 2.179 120 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 120 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 120 G C 0.027 174.924 174.900 -0.005 0.000 0.977 120 G CA -0.079 45.011 45.100 -0.017 0.000 0.641 120 G HN 0.543 nan 8.290 nan 0.000 0.533 121 R N 0.931 121.431 120.500 -0.000 0.000 2.472 121 R HA 0.378 4.718 4.340 0.001 0.000 0.294 121 R C -2.799 173.523 176.300 0.036 0.000 1.243 121 R CA -1.799 54.311 56.100 0.018 0.000 1.023 121 R CB 2.098 32.410 30.300 0.020 0.000 1.157 121 R HN 0.108 nan 8.270 nan 0.000 0.530 122 P HA -0.061 nan 4.420 nan 0.000 0.264 122 P C -1.305 176.059 177.300 0.107 0.000 1.193 122 P CA 0.293 63.416 63.100 0.038 0.000 0.763 122 P CB 0.410 32.114 31.700 0.007 0.000 0.810 123 Y N 3.355 123.615 120.300 -0.066 0.000 2.480 123 Y HA 0.487 5.037 4.550 -0.000 0.000 0.329 123 Y C -2.050 173.768 175.900 -0.136 0.000 1.127 123 Y CA -1.213 56.836 58.100 -0.085 0.000 1.037 123 Y CB 1.500 39.910 38.460 -0.083 0.000 1.320 123 Y HN 0.235 nan 8.280 nan 0.000 0.446 124 L N 5.609 126.349 121.223 -0.805 0.000 2.343 124 L HA 0.829 5.169 4.340 0.001 0.000 0.278 124 L C -0.436 175.976 176.870 -0.763 0.000 0.996 124 L CA -0.197 54.306 54.840 -0.562 0.000 0.831 124 L CB 1.635 43.516 42.059 -0.297 0.000 1.232 124 L HN 0.817 nan 8.230 nan 0.000 0.413 125 G N 3.841 112.482 108.800 -0.265 0.000 2.475 125 G HA2 0.290 4.250 3.960 0.001 0.000 0.322 125 G HA3 0.290 4.250 3.960 0.001 0.000 0.322 125 G C -1.610 173.360 174.900 0.117 0.000 1.044 125 G CA -0.200 44.987 45.100 0.144 0.000 1.047 125 G HN 0.564 nan 8.290 nan 0.000 0.436 126 Y N 2.758 123.025 120.300 -0.055 0.000 2.356 126 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 126 Y C -0.370 175.521 175.900 -0.014 0.000 0.958 126 Y CA -1.299 56.766 58.100 -0.059 0.000 1.196 126 Y CB 1.287 39.703 38.460 -0.073 0.000 1.137 126 Y HN 0.513 nan 8.280 nan 0.000 0.485 127 N N 6.265 124.783 118.700 -0.304 0.000 2.841 127 N HA 0.372 5.113 4.740 0.001 0.000 0.257 127 N C -2.028 173.281 175.510 -0.334 0.000 1.396 127 N CA -0.359 52.563 53.050 -0.214 0.000 0.823 127 N CB 1.138 39.578 38.487 -0.078 0.000 1.162 127 N HN 0.409 nan 8.380 nan 0.000 0.503 128 L N 1.157 122.097 121.223 -0.472 0.000 2.568 128 L HA 0.469 4.809 4.340 0.001 0.000 0.262 128 L C -0.608 176.170 176.870 -0.153 0.000 0.980 128 L CA -0.250 54.351 54.840 -0.398 0.000 0.882 128 L CB 1.182 42.792 42.059 -0.748 0.000 1.198 128 L HN 0.403 nan 8.230 nan 0.000 0.425 129 E N 5.653 125.817 120.200 -0.059 0.000 2.046 129 E HA 0.557 4.908 4.350 0.001 0.000 0.279 129 E C -0.576 176.041 176.600 0.029 0.000 0.989 129 E CA -0.267 56.137 56.400 0.007 0.000 0.798 129 E CB 0.662 30.365 29.700 0.006 0.000 1.086 129 E HN 0.586 nan 8.360 nan 0.000 0.399 130 I N 4.388 124.994 120.570 0.059 0.000 2.297 130 I HA 0.261 4.431 4.170 0.001 0.000 0.291 130 I C -1.226 174.919 176.117 0.048 0.000 1.033 130 I CA -1.926 59.415 61.300 0.067 0.000 1.253 130 I CB 2.011 40.073 38.000 0.103 0.000 1.396 130 I HN 0.466 nan 8.210 nan 0.000 0.476 131 P HA -0.029 nan 4.420 nan 0.000 0.233 131 P C 0.366 177.675 177.300 0.016 0.000 1.167 131 P CA 0.739 63.854 63.100 0.024 0.000 0.770 131 P CB -0.128 31.584 31.700 0.021 0.000 0.837 132 T N -3.814 110.749 114.554 0.015 0.000 2.888 132 T HA 0.315 4.665 4.350 0.001 0.000 0.284 132 T C 0.935 175.633 174.700 -0.004 0.000 1.017 132 T CA -0.712 61.389 62.100 0.001 0.000 1.022 132 T CB 2.023 70.887 68.868 -0.007 0.000 1.013 132 T HN -0.093 nan 8.240 nan 0.000 0.465 133 Q N 0.300 120.092 119.800 -0.014 0.000 2.369 133 Q HA 0.113 4.453 4.340 0.001 0.000 0.206 133 Q C 0.476 176.448 176.000 -0.047 0.000 0.963 133 Q CA 0.790 56.578 55.803 -0.024 0.000 0.894 133 Q CB 0.201 28.925 28.738 -0.024 0.000 0.965 133 Q HN 0.491 nan 8.270 nan 0.000 0.475 134 R N -0.034 120.438 120.500 -0.047 0.000 2.522 134 R HA 0.255 4.596 4.340 0.001 0.000 0.283 134 R C -1.687 174.565 176.300 -0.079 0.000 1.074 134 R CA -0.333 55.729 56.100 -0.064 0.000 0.925 134 R CB 2.021 32.292 30.300 -0.049 0.000 1.205 134 R HN -0.090 nan 8.270 nan 0.000 0.436 135 V N 2.317 122.151 119.914 -0.134 0.000 2.334 135 V HA 0.864 4.985 4.120 0.001 0.000 0.281 135 V C 0.893 176.855 176.094 -0.219 0.000 1.016 135 V CA 0.225 62.388 62.300 -0.229 0.000 0.832 135 V CB 0.455 32.004 31.823 -0.458 0.000 0.999 135 V HN 1.005 nan 8.190 nan 0.000 0.439 136 G N 5.051 113.784 108.800 -0.111 0.000 2.543 136 G HA2 -0.297 3.664 3.960 0.001 0.000 0.286 136 G HA3 -0.297 3.664 3.960 0.001 0.000 0.286 136 G C 0.749 175.641 174.900 -0.013 0.000 1.153 136 G CA 0.940 46.014 45.100 -0.043 0.000 0.968 136 G HN 2.077 nan 8.290 nan 0.000 0.544 137 T N -2.794 111.779 114.554 0.031 0.000 3.248 137 T HA 0.508 4.858 4.350 0.001 0.000 0.271 137 T C -0.023 174.733 174.700 0.094 0.000 1.005 137 T CA 0.555 62.680 62.100 0.042 0.000 0.902 137 T CB 0.268 69.161 68.868 0.042 0.000 1.102 137 T HN 0.998 nan 8.240 nan 0.000 0.548 138 Y N 2.607 122.863 120.300 -0.075 0.000 2.404 138 Y HA 0.437 4.987 4.550 0.001 0.000 0.344 138 Y C 0.008 175.866 175.900 -0.070 0.000 0.970 138 Y CA -1.988 56.075 58.100 -0.062 0.000 1.180 138 Y CB 0.532 38.942 38.460 -0.083 0.000 1.138 138 Y HN 0.150 nan 8.280 nan 0.000 0.510 139 D N 3.576 123.757 120.400 -0.364 0.000 2.487 139 D HA -0.058 4.583 4.640 0.001 0.000 0.243 139 D C 0.674 176.658 176.300 -0.527 0.000 1.154 139 D CA 0.741 54.529 54.000 -0.352 0.000 0.876 139 D CB 1.454 42.103 40.800 -0.250 0.000 1.161 139 D HN 0.758 nan 8.370 nan 0.000 0.478 140 T N 3.368 117.775 114.554 -0.245 0.000 3.067 140 T HA -0.061 4.289 4.350 0.001 0.000 0.261 140 T C 1.650 176.321 174.700 -0.048 0.000 1.110 140 T CA 0.562 62.592 62.100 -0.116 0.000 1.113 140 T CB 0.148 69.001 68.868 -0.024 0.000 0.917 140 T HN 0.455 nan 8.240 nan 0.000 0.499 141 Q N 0.211 119.965 119.800 -0.076 0.000 2.364 141 Q HA 0.043 4.383 4.340 0.001 0.000 0.207 141 Q C 1.351 177.325 176.000 -0.043 0.000 0.970 141 Q CA 0.658 56.444 55.803 -0.029 0.000 0.888 141 Q CB -0.039 28.690 28.738 -0.014 0.000 0.951 141 Q HN 0.338 nan 8.270 nan 0.000 0.469 142 L N -0.521 120.622 121.223 -0.134 0.000 2.554 142 L HA -0.058 4.283 4.340 0.001 0.000 0.226 142 L C 1.856 178.784 176.870 0.096 0.000 1.137 142 L CA 0.808 55.587 54.840 -0.101 0.000 0.863 142 L CB -0.189 41.675 42.059 -0.326 0.000 0.985 142 L HN 0.018 nan 8.230 nan 0.000 0.451 143 V N -0.715 119.303 119.914 0.172 0.000 2.307 143 V HA -0.263 3.857 4.120 0.001 0.000 0.245 143 V C 2.458 178.680 176.094 0.212 0.000 1.045 143 V CA 1.616 64.119 62.300 0.337 0.000 1.024 143 V CB -0.416 31.689 31.823 0.470 0.000 0.651 143 V HN 0.482 nan 8.190 nan 0.000 0.449 144 E N -0.358 119.762 120.200 -0.134 0.000 2.097 144 E HA -0.323 4.028 4.350 0.001 0.000 0.196 144 E C 2.304 178.772 176.600 -0.220 0.000 1.000 144 E CA 1.691 57.674 56.400 -0.695 0.000 0.804 144 E CB -0.169 28.994 29.700 -0.895 0.000 0.740 144 E HN 0.681 nan 8.360 nan 0.000 0.454 145 H N -0.829 118.145 119.070 -0.161 0.000 2.470 145 H HA -0.076 4.480 4.556 0.001 0.000 0.289 145 H C 1.604 176.880 175.328 -0.087 0.000 1.033 145 H CA 1.126 57.093 56.048 -0.134 0.000 1.331 145 H CB -0.241 29.414 29.762 -0.179 0.000 1.414 145 H HN 0.285 nan 8.280 nan 0.000 0.545 146 F N 0.022 119.949 119.950 -0.039 0.000 2.113 146 F HA -0.137 4.390 4.527 0.000 0.000 0.297 146 F C 1.826 177.484 175.800 -0.237 0.000 1.103 146 F CA 1.341 59.233 58.000 -0.180 0.000 1.248 146 F CB -0.785 38.063 39.000 -0.255 0.000 0.999 146 F HN 0.039 nan 8.300 nan 0.000 0.475 147 F N 0.059 119.968 119.950 -0.067 0.000 2.325 147 F HA -0.135 4.393 4.527 0.001 0.000 0.299 147 F C 2.500 178.155 175.800 -0.242 0.000 1.090 147 F CA 1.009 58.857 58.000 -0.253 0.000 1.392 147 F CB -0.542 38.337 39.000 -0.201 0.000 1.053 147 F HN 0.076 nan 8.300 nan 0.000 0.521 148 Q N 0.396 120.179 119.800 -0.029 0.000 2.016 148 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 148 Q C 2.258 178.212 176.000 -0.076 0.000 0.978 148 Q CA 2.181 57.931 55.803 -0.087 0.000 0.833 148 Q CB -0.500 28.143 28.738 -0.157 0.000 0.895 148 Q HN 0.145 nan 8.270 nan 0.000 0.427 149 S N 0.234 115.913 115.700 -0.035 0.000 2.368 149 S HA -0.120 4.351 4.470 0.001 0.000 0.225 149 S C 1.765 176.278 174.600 -0.146 0.000 1.030 149 S CA 1.144 59.311 58.200 -0.055 0.000 0.999 149 S CB -0.443 62.734 63.200 -0.039 0.000 0.844 149 S HN 0.496 nan 8.310 nan 0.000 0.459 150 L N 1.344 122.405 121.223 -0.271 0.000 2.131 150 L HA -0.043 4.298 4.340 0.001 0.000 0.210 150 L C 1.958 178.750 176.870 -0.129 0.000 1.092 150 L CA 1.112 55.779 54.840 -0.288 0.000 0.759 150 L CB -0.138 41.610 42.059 -0.518 0.000 0.903 150 L HN 0.115 nan 8.230 nan 0.000 0.435 151 V N 0.041 119.898 119.914 -0.095 0.000 2.488 151 V HA -0.163 3.957 4.120 0.001 0.000 0.246 151 V C 2.149 178.216 176.094 -0.045 0.000 1.046 151 V CA 1.484 63.755 62.300 -0.049 0.000 1.053 151 V CB -0.715 31.075 31.823 -0.055 0.000 0.679 151 V HN 0.511 nan 8.190 nan 0.000 0.458 152 N N 0.771 119.439 118.700 -0.055 0.000 2.244 152 N HA -0.120 4.620 4.740 0.001 0.000 0.183 152 N C 1.947 177.438 175.510 -0.032 0.000 1.016 152 N CA 2.001 55.028 53.050 -0.039 0.000 0.866 152 N CB -0.257 38.208 38.487 -0.037 0.000 0.980 152 N HN 0.701 nan 8.380 nan 0.000 0.430 153 T N -3.917 110.612 114.554 -0.041 0.000 3.037 153 T HA 0.154 4.504 4.350 0.001 0.000 0.252 153 T C 1.866 176.547 174.700 -0.031 0.000 1.073 153 T CA 0.388 62.467 62.100 -0.035 0.000 1.091 153 T CB 0.072 68.914 68.868 -0.042 0.000 0.935 153 T HN -0.031 nan 8.240 nan 0.000 0.488 154 S N 0.739 116.419 115.700 -0.033 0.000 2.446 154 S HA 0.325 4.796 4.470 0.001 0.000 0.225 154 S C 1.670 176.259 174.600 -0.018 0.000 1.016 154 S CA 0.785 58.971 58.200 -0.023 0.000 0.943 154 S CB -1.066 62.127 63.200 -0.012 0.000 0.786 154 S HN 1.141 nan 8.310 nan 0.000 0.508 155 G N 1.901 110.691 108.800 -0.016 0.000 2.350 155 G HA2 -0.276 3.684 3.960 0.001 0.000 0.298 155 G HA3 -0.276 3.684 3.960 0.001 0.000 0.298 155 G C -0.259 174.634 174.900 -0.013 0.000 1.037 155 G CA 0.820 45.912 45.100 -0.012 0.000 1.074 155 G HN 0.572 nan 8.290 nan 0.000 0.511 156 M N 0.025 119.623 119.600 -0.003 0.000 2.654 156 M HA 0.639 5.119 4.480 0.001 0.000 0.310 156 M C 0.034 176.340 176.300 0.010 0.000 1.211 156 M CA -0.444 54.857 55.300 0.002 0.000 0.947 156 M CB 1.567 34.189 32.600 0.036 0.000 1.647 156 M HN 0.106 nan 8.290 nan 0.000 0.481 157 T N 3.634 118.192 114.554 0.005 0.000 2.779 157 T HA 0.639 4.989 4.350 0.001 0.000 0.280 157 T C -1.352 173.333 174.700 -0.024 0.000 0.987 157 T CA -0.539 61.569 62.100 0.013 0.000 0.966 157 T CB 1.118 70.001 68.868 0.024 0.000 0.933 157 T HN 0.508 nan 8.240 nan 0.000 0.442 158 L N 4.403 125.560 121.223 -0.111 0.000 2.491 158 L HA 0.412 4.753 4.340 0.001 0.000 0.267 158 L C -1.344 175.364 176.870 -0.270 0.000 0.971 158 L CA -0.410 54.356 54.840 -0.123 0.000 0.857 158 L CB 1.080 43.091 42.059 -0.080 0.000 1.226 158 L HN 0.667 nan 8.230 nan 0.000 0.408 159 H N 6.405 125.493 119.070 0.030 0.000 2.511 159 H HA 0.524 5.080 4.556 0.001 0.000 0.328 159 H C -0.813 174.437 175.328 -0.131 0.000 1.044 159 H CA -0.413 55.632 56.048 -0.004 0.000 1.212 159 H CB 2.060 31.837 29.762 0.025 0.000 1.428 159 H HN 0.518 nan 8.280 nan 0.000 0.483 160 I N 4.120 124.648 120.570 -0.069 0.000 2.382 160 I HA 0.280 4.451 4.170 0.001 0.000 0.286 160 I C 0.072 176.095 176.117 -0.156 0.000 1.002 160 I CA -0.348 60.841 61.300 -0.186 0.000 1.135 160 I CB 1.034 38.835 38.000 -0.332 0.000 1.288 160 I HN 0.285 nan 8.210 nan 0.000 0.448 161 R N 5.468 125.908 120.500 -0.100 0.000 2.393 161 R HA 0.372 4.712 4.340 0.001 0.000 0.315 161 R C -0.699 175.578 176.300 -0.039 0.000 0.952 161 R CA -0.780 55.294 56.100 -0.044 0.000 0.842 161 R CB 2.247 32.583 30.300 0.060 0.000 1.163 161 R HN 0.567 nan 8.270 nan 0.000 0.450 162 Q N 3.295 123.051 119.800 -0.073 0.000 2.288 162 Q HA 0.170 4.510 4.340 0.001 0.000 0.258 162 Q C 0.352 176.340 176.000 -0.020 0.000 0.957 162 Q CA -0.009 55.764 55.803 -0.050 0.000 0.919 162 Q CB 0.894 29.590 28.738 -0.070 0.000 1.185 162 Q HN 0.641 nan 8.270 nan 0.000 0.408 163 L N 1.879 123.097 121.223 -0.007 0.000 2.642 163 L HA 0.544 4.885 4.340 0.001 0.000 0.233 163 L C 0.239 177.106 176.870 -0.006 0.000 1.077 163 L CA -0.127 54.708 54.840 -0.009 0.000 0.879 163 L CB 0.637 42.688 42.059 -0.015 0.000 1.151 163 L HN 0.565 nan 8.230 nan 0.000 0.495 164 A N -0.133 122.688 122.820 0.002 0.000 2.605 164 A HA 0.770 5.090 4.320 0.001 0.000 0.294 164 A C -0.772 176.828 177.584 0.028 0.000 1.062 164 A CA 0.072 52.116 52.037 0.012 0.000 0.682 164 A CB 1.495 20.502 19.000 0.012 0.000 1.278 164 A HN 0.087 nan 8.150 nan 0.000 0.410 165 G N -0.091 108.732 108.800 0.039 0.000 2.341 165 G HA2 0.477 4.437 3.960 0.001 0.000 0.300 165 G HA3 0.477 4.437 3.960 0.001 0.000 0.300 165 G C -0.661 174.272 174.900 0.055 0.000 1.706 165 G CA 0.206 45.343 45.100 0.062 0.000 0.916 165 G HN 0.683 nan 8.290 nan 0.000 0.716 166 E N 0.110 120.350 120.200 0.067 0.000 2.629 166 E HA 0.114 4.464 4.350 0.001 0.000 0.197 166 E C 1.030 177.654 176.600 0.041 0.000 0.955 166 E CA -0.492 55.936 56.400 0.046 0.000 1.191 166 E CB 0.321 30.045 29.700 0.040 0.000 1.175 166 E HN 0.406 nan 8.360 nan 0.000 0.501 167 N N 0.842 119.565 118.700 0.038 0.000 2.492 167 N HA 0.006 4.746 4.740 0.001 0.000 0.262 167 N C 0.254 175.802 175.510 0.063 0.000 1.202 167 N CA 0.223 53.269 53.050 -0.006 0.000 0.926 167 N CB 1.287 39.665 38.487 -0.181 0.000 1.078 167 N HN -0.026 nan 8.380 nan 0.000 0.454 168 S N 1.825 117.565 115.700 0.067 0.000 2.425 168 S HA -0.097 4.373 4.470 0.001 0.000 0.225 168 S C 1.416 176.134 174.600 0.197 0.000 1.024 168 S CA 0.395 58.660 58.200 0.109 0.000 0.951 168 S CB -0.261 62.976 63.200 0.062 0.000 0.796 168 S HN 0.713 nan 8.310 nan 0.000 0.498 169 H N 0.947 120.087 119.070 0.117 0.000 2.389 169 H HA 0.028 4.584 4.556 0.000 0.000 0.299 169 H C 1.843 177.389 175.328 0.363 0.000 1.081 169 H CA 1.795 58.008 56.048 0.274 0.000 1.345 169 H CB -0.155 29.735 29.762 0.213 0.000 1.393 169 H HN 0.557 nan 8.280 nan 0.000 0.520 170 H N -1.115 118.074 119.070 0.200 0.000 2.462 170 H HA -0.021 4.536 4.556 0.000 0.000 0.292 170 H C 2.084 177.466 175.328 0.090 0.000 1.049 170 H CA 0.845 56.964 56.048 0.119 0.000 1.334 170 H CB 0.385 30.219 29.762 0.121 0.000 1.404 170 H HN 0.343 nan 8.280 nan 0.000 0.544 171 I N 0.336 121.047 120.570 0.236 0.000 2.333 171 I HA -0.206 3.964 4.170 0.001 0.000 0.246 171 I C 1.915 178.135 176.117 0.173 0.000 1.106 171 I CA 0.942 62.340 61.300 0.163 0.000 1.411 171 I CB 0.061 38.141 38.000 0.133 0.000 1.082 171 I HN 0.204 nan 8.210 nan 0.000 0.420 172 I N 0.389 121.106 120.570 0.244 0.000 2.233 172 I HA -0.249 3.922 4.170 0.001 0.000 0.243 172 I C 2.542 178.852 176.117 0.322 0.000 1.093 172 I CA 1.214 62.719 61.300 0.343 0.000 1.380 172 I CB -0.344 37.975 38.000 0.531 0.000 1.067 172 I HN 0.196 nan 8.210 nan 0.000 0.413 173 E N 1.371 121.669 120.200 0.164 0.000 2.085 173 E HA -0.268 4.082 4.350 0.001 0.000 0.194 173 E C 2.210 178.847 176.600 0.061 0.000 0.994 173 E CA 1.537 57.949 56.400 0.020 0.000 0.801 173 E CB -0.052 29.562 29.700 -0.143 0.000 0.743 173 E HN 0.495 nan 8.360 nan 0.000 0.453 174 A N -0.236 122.623 122.820 0.065 0.000 2.066 174 A HA -0.074 4.246 4.320 0.001 0.000 0.218 174 A C 2.233 179.861 177.584 0.074 0.000 1.157 174 A CA 1.472 53.535 52.037 0.043 0.000 0.670 174 A CB -0.423 18.598 19.000 0.035 0.000 0.804 174 A HN 0.281 nan 8.150 nan 0.000 0.453 175 T N -0.953 113.654 114.554 0.088 0.000 2.857 175 T HA -0.031 4.320 4.350 0.001 0.000 0.266 175 T C 1.340 176.082 174.700 0.069 0.000 1.048 175 T CA 1.219 63.331 62.100 0.021 0.000 1.139 175 T CB -0.363 68.475 68.868 -0.050 0.000 0.874 175 T HN 0.481 nan 8.240 nan 0.000 0.455 176 F N 1.139 121.201 119.950 0.187 0.000 2.512 176 F HA 0.190 4.718 4.527 0.001 0.000 0.296 176 F C 2.321 178.210 175.800 0.149 0.000 1.110 176 F CA 0.537 58.691 58.000 0.256 0.000 1.446 176 F CB -0.015 39.048 39.000 0.104 0.000 1.092 176 F HN -0.004 nan 8.300 nan 0.000 0.554 177 K N -0.166 120.320 120.400 0.144 0.000 2.116 177 K HA -0.011 4.310 4.320 0.001 0.000 0.203 177 K C 2.183 178.865 176.600 0.136 0.000 1.052 177 K CA 1.084 57.334 56.287 -0.063 0.000 0.952 177 K CB -0.197 32.165 32.500 -0.229 0.000 0.729 177 K HN 0.193 nan 8.250 nan 0.000 0.446 178 A N 0.513 123.461 122.820 0.213 0.000 1.984 178 A HA -0.053 4.267 4.320 0.001 0.000 0.214 178 A C 1.825 179.584 177.584 0.293 0.000 1.173 178 A CA 0.386 52.612 52.037 0.315 0.000 0.673 178 A CB -0.386 18.757 19.000 0.238 0.000 0.830 178 A HN 0.305 nan 8.150 nan 0.000 0.453 179 F N 1.491 121.510 119.950 0.116 0.000 2.113 179 F HA -0.021 4.506 4.527 0.001 0.000 0.297 179 F C 2.432 178.362 175.800 0.217 0.000 1.103 179 F CA 1.064 59.137 58.000 0.121 0.000 1.248 179 F CB -0.704 38.366 39.000 0.116 0.000 0.999 179 F HN 0.234 nan 8.300 nan 0.000 0.475 180 A N 0.790 123.689 122.820 0.131 0.000 1.892 180 A HA -0.247 4.074 4.320 0.001 0.000 0.218 180 A C 2.383 179.962 177.584 -0.009 0.000 1.188 180 A CA 2.128 54.213 52.037 0.081 0.000 0.631 180 A CB -0.864 18.259 19.000 0.205 0.000 0.822 180 A HN 0.491 nan 8.150 nan 0.000 0.447 181 R N -1.048 119.443 120.500 -0.015 0.000 2.189 181 R HA 0.095 4.436 4.340 0.001 0.000 0.218 181 R C 2.249 178.459 176.300 -0.149 0.000 1.074 181 R CA 0.830 56.819 56.100 -0.185 0.000 0.991 181 R CB -0.233 29.811 30.300 -0.426 0.000 0.883 181 R HN 0.541 nan 8.270 nan 0.000 0.457 182 A N 0.671 123.490 122.820 -0.001 0.000 1.935 182 A HA 0.001 4.321 4.320 0.001 0.000 0.214 182 A C 1.974 179.567 177.584 0.015 0.000 1.178 182 A CA 0.374 52.447 52.037 0.060 0.000 0.640 182 A CB -0.257 18.832 19.000 0.147 0.000 0.825 182 A HN 0.227 nan 8.150 nan 0.000 0.447 183 L N -0.438 120.747 121.223 -0.064 0.000 2.131 183 L HA -0.153 4.187 4.340 0.001 0.000 0.210 183 L C 2.727 179.698 176.870 0.169 0.000 1.092 183 L CA 1.729 56.542 54.840 -0.044 0.000 0.759 183 L CB -0.305 41.577 42.059 -0.295 0.000 0.903 183 L HN 0.538 nan 8.230 nan 0.000 0.435 184 R N -0.364 120.232 120.500 0.159 0.000 2.090 184 R HA -0.222 4.119 4.340 0.001 0.000 0.228 184 R C 2.230 178.541 176.300 0.017 0.000 1.110 184 R CA 1.530 57.661 56.100 0.052 0.000 0.973 184 R CB -0.225 29.931 30.300 -0.241 0.000 0.869 184 R HN 0.435 nan 8.270 nan 0.000 0.440 185 Q N -0.180 119.618 119.800 -0.004 0.000 2.135 185 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 185 Q C 1.792 177.823 176.000 0.051 0.000 0.981 185 Q CA 1.888 57.701 55.803 0.017 0.000 0.856 185 Q CB -0.067 28.693 28.738 0.036 0.000 0.902 185 Q HN 0.496 nan 8.270 nan 0.000 0.425 186 A N -0.137 122.717 122.820 0.057 0.000 1.930 186 A HA -0.106 4.215 4.320 0.001 0.000 0.215 186 A C 2.156 179.761 177.584 0.035 0.000 1.176 186 A CA 1.537 53.603 52.037 0.047 0.000 0.632 186 A CB -0.678 18.334 19.000 0.019 0.000 0.819 186 A HN 0.607 nan 8.150 nan 0.000 0.445 187 T N -1.817 112.769 114.554 0.053 0.000 2.985 187 T HA 0.038 4.388 4.350 0.001 0.000 0.266 187 T C 0.832 175.562 174.700 0.051 0.000 1.076 187 T CA 0.611 62.744 62.100 0.055 0.000 1.135 187 T CB -0.293 68.638 68.868 0.105 0.000 0.890 187 T HN 0.520 nan 8.240 nan 0.000 0.480 188 E N 2.164 122.392 120.200 0.046 0.000 2.425 188 E HA 0.211 4.561 4.350 0.001 0.000 0.258 188 E C 0.040 176.656 176.600 0.028 0.000 1.151 188 E CA 0.080 56.496 56.400 0.028 0.000 0.958 188 E CB 0.490 30.196 29.700 0.010 0.000 0.968 188 E HN 0.544 nan 8.360 nan 0.000 0.451 189 T N -0.491 114.076 114.554 0.021 0.000 2.837 189 T HA 0.189 4.540 4.350 0.001 0.000 0.285 189 T C -0.403 174.311 174.700 0.023 0.000 0.984 189 T CA -1.109 61.005 62.100 0.022 0.000 1.049 189 T CB 1.339 70.217 68.868 0.017 0.000 0.947 189 T HN 0.283 nan 8.240 nan 0.000 0.472 190 D N 3.167 123.585 120.400 0.030 0.000 2.274 190 D HA 0.307 4.948 4.640 0.001 0.000 0.239 190 D C -2.321 173.994 176.300 0.025 0.000 1.104 190 D CA -2.440 51.579 54.000 0.032 0.000 0.840 190 D CB 0.996 41.824 40.800 0.046 0.000 1.100 190 D HN 0.249 nan 8.370 nan 0.000 0.477 191 P HA 0.159 nan 4.420 nan 0.000 0.248 191 P C -0.004 177.307 177.300 0.017 0.000 1.254 191 P CA 0.273 63.382 63.100 0.016 0.000 1.252 191 P CB -0.393 31.315 31.700 0.013 0.000 1.465 192 R N 0.000 120.511 120.500 0.019 0.000 2.786 192 R HA 0.000 4.340 4.340 0.001 0.000 0.208 192 R CA 0.000 56.112 56.100 0.021 0.000 0.921 192 R CB 0.000 30.314 30.300 0.023 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535