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 2zjq_1_I DATA FIRST_RESID 4 DATA SEQUENCE HDLKPTPGSR KDRKRVGRGP GGTDKTAGRG HKGQKSRSGA GKGAFFEGGR DATA SEQUENCE SRLIARLPKR GFNNVGTTYE VVKLSQLQDL EDTTFDRDTL EAYRLVRRKN DATA SEQUENCE RPVKLLASGE ISRAVTVHVD AASAAAIKAV EAAGGRVVLP E 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.328 175.328 -0.001 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 5 D N 0.857 121.301 120.400 0.074 0.000 2.256 5 D HA 0.182 4.822 4.640 -0.000 0.000 0.279 5 D C -0.141 176.188 176.300 0.049 0.000 1.209 5 D CA 0.025 54.052 54.000 0.045 0.000 0.946 5 D CB 0.970 41.782 40.800 0.020 0.000 0.914 5 D HN 0.217 nan 8.370 nan 0.000 0.278 6 L N 0.122 121.365 121.223 0.033 0.000 2.526 6 L HA 0.337 4.677 4.340 -0.000 0.000 0.263 6 L C -1.821 175.062 176.870 0.022 0.000 0.943 6 L CA -0.486 54.370 54.840 0.027 0.000 0.859 6 L CB 1.641 43.711 42.059 0.018 0.000 1.313 6 L HN 0.237 nan 8.230 nan 0.000 0.406 7 K N 4.885 125.297 120.400 0.021 0.000 2.713 7 K HA 0.302 4.622 4.320 -0.000 0.000 0.304 7 K C -2.706 173.902 176.600 0.014 0.000 1.240 7 K CA -0.831 55.466 56.287 0.017 0.000 1.080 7 K CB 0.757 33.269 32.500 0.020 0.000 1.387 7 K HN 0.418 nan 8.250 nan 0.000 0.527 8 P HA -0.194 nan 4.420 nan 0.000 0.222 8 P C -0.159 177.145 177.300 0.007 0.000 1.142 8 P CA 1.520 64.625 63.100 0.007 0.000 0.788 8 P CB -0.304 31.399 31.700 0.005 0.000 0.767 9 T N -3.376 111.182 114.554 0.008 0.000 0.541 9 T HA -0.073 4.277 4.350 -0.000 0.000 0.774 9 T C -3.022 171.681 174.700 0.005 0.000 0.992 9 T CA -0.635 61.469 62.100 0.007 0.000 4.077 9 T CB -2.151 66.722 68.868 0.009 0.000 2.303 9 T HN 0.211 nan 8.240 nan 0.000 0.398 10 P HA 0.835 nan 4.420 nan 0.000 0.295 10 P C 0.739 178.040 177.300 0.003 0.000 1.319 10 P CA 0.520 63.622 63.100 0.003 0.000 0.940 10 P CB 1.793 33.494 31.700 0.003 0.000 1.192 11 G N -0.096 108.705 108.800 0.002 0.000 2.240 11 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.199 11 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.199 11 G C 0.859 175.760 174.900 0.001 0.000 1.342 11 G CA 0.277 45.379 45.100 0.002 0.000 1.145 11 G HN 0.386 nan 8.290 nan 0.000 0.477 12 S N 0.275 115.976 115.700 0.001 0.000 2.426 12 S HA -0.344 4.126 4.470 -0.000 0.000 0.253 12 S C 2.450 177.050 174.600 0.001 0.000 1.104 12 S CA 3.222 61.423 58.200 0.001 0.000 1.158 12 S CB -0.419 62.782 63.200 0.001 0.000 1.043 12 S HN 0.971 nan 8.310 nan 0.000 0.443 13 R N 0.272 120.773 120.500 0.001 0.000 2.115 13 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 13 R C 1.931 178.231 176.300 0.001 0.000 1.100 13 R CA 1.650 57.750 56.100 0.001 0.000 0.980 13 R CB -0.378 29.923 30.300 0.001 0.000 0.875 13 R HN 0.198 nan 8.270 nan 0.000 0.445 14 K N 2.069 122.470 120.400 0.001 0.000 2.555 14 K HA -0.070 4.250 4.320 -0.000 0.000 0.193 14 K C -0.656 175.944 176.600 0.000 0.000 1.032 14 K CA 0.437 56.724 56.287 0.001 0.000 1.004 14 K CB -0.507 31.994 32.500 0.001 0.000 0.804 14 K HN 0.220 nan 8.250 nan 0.000 0.496 15 D N 0.978 121.378 120.400 0.000 0.000 2.344 15 D HA 0.049 4.689 4.640 -0.000 0.000 0.253 15 D C -0.529 175.770 176.300 -0.000 0.000 1.255 15 D CA -0.027 53.972 54.000 -0.000 0.000 0.894 15 D CB 0.430 41.230 40.800 -0.000 0.000 1.067 15 D HN 0.088 nan 8.370 nan 0.000 0.492 16 R N 3.212 123.712 120.500 -0.001 0.000 2.528 16 R HA 0.281 4.621 4.340 -0.000 0.000 0.271 16 R C 1.387 177.686 176.300 -0.001 0.000 1.056 16 R CA -0.675 55.424 56.100 -0.001 0.000 1.117 16 R CB 1.117 31.417 30.300 -0.001 0.000 1.085 16 R HN 0.403 nan 8.270 nan 0.000 0.530 17 K N 1.453 121.853 120.400 -0.001 0.000 1.993 17 K HA -0.101 4.219 4.320 -0.000 0.000 0.222 17 K C 1.197 177.796 176.600 -0.001 0.000 1.021 17 K CA 1.212 57.498 56.287 -0.001 0.000 1.023 17 K CB 0.060 32.559 32.500 -0.001 0.000 0.799 17 K HN 0.422 nan 8.250 nan 0.000 0.444 18 R N -2.400 118.099 120.500 -0.001 0.000 2.110 18 R HA 0.074 4.414 4.340 -0.000 0.000 0.136 18 R C -1.109 175.190 176.300 -0.001 0.000 0.787 18 R CA 0.389 56.489 56.100 -0.001 0.000 1.827 18 R CB 1.223 31.523 30.300 -0.001 0.000 1.418 18 R HN 0.102 nan 8.270 nan 0.000 0.467 19 V N 0.031 119.945 119.914 -0.001 0.000 6.548 19 V HA -0.174 3.946 4.120 -0.000 0.000 0.355 19 V C 0.419 176.512 176.094 -0.001 0.000 0.393 19 V CA 1.146 63.445 62.300 -0.001 0.000 0.714 19 V CB -1.513 30.309 31.823 -0.001 0.000 0.276 19 V HN 0.691 nan 8.190 nan 0.000 1.300 20 G N -0.632 108.168 108.800 -0.001 0.000 3.509 20 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 20 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 20 G C 0.507 175.407 174.900 -0.001 0.000 0.951 20 G CA 0.579 45.679 45.100 -0.001 0.000 0.844 20 G HN 0.486 nan 8.290 nan 0.000 0.568 21 R N 0.535 121.035 120.500 -0.001 0.000 2.113 21 R HA 0.122 4.462 4.340 -0.000 0.000 0.244 21 R C 1.229 177.528 176.300 -0.001 0.000 1.142 21 R CA 2.037 58.137 56.100 -0.001 0.000 0.953 21 R CB -0.197 30.102 30.300 -0.001 0.000 0.860 21 R HN 0.672 nan 8.270 nan 0.000 0.438 22 G N 1.034 109.833 108.800 -0.001 0.000 2.334 22 G HA2 0.289 4.249 3.960 -0.000 0.000 0.290 22 G HA3 0.289 4.249 3.960 -0.000 0.000 0.290 22 G C -2.666 172.234 174.900 -0.001 0.000 1.310 22 G CA -0.951 44.149 45.100 -0.001 0.000 1.308 22 G HN 0.162 nan 8.290 nan 0.000 0.612 23 P HA 0.529 nan 4.420 nan 0.000 0.277 23 P C 0.671 177.971 177.300 -0.001 0.000 1.240 23 P CA -0.225 62.875 63.100 -0.000 0.000 0.798 23 P CB 1.538 33.238 31.700 0.000 0.000 0.979 24 G N 0.796 109.596 108.800 -0.001 0.000 2.380 24 G HA2 0.374 4.334 3.960 -0.000 0.000 0.242 24 G HA3 0.374 4.334 3.960 -0.000 0.000 0.242 24 G C 0.765 175.665 174.900 -0.000 0.000 1.298 24 G CA -0.022 45.077 45.100 -0.002 0.000 0.878 24 G HN 0.707 nan 8.290 nan 0.000 0.542 25 G N 0.321 109.121 108.800 0.000 0.000 2.413 25 G HA2 0.359 4.319 3.960 -0.000 0.000 0.300 25 G HA3 0.359 4.319 3.960 -0.000 0.000 0.300 25 G C -0.054 174.848 174.900 0.004 0.000 1.370 25 G CA 0.395 45.496 45.100 0.003 0.000 1.110 25 G HN 0.769 nan 8.290 nan 0.000 0.596 26 T N 0.899 115.457 114.554 0.008 0.000 3.050 26 T HA 0.354 4.704 4.350 -0.000 0.000 0.310 26 T C -1.535 173.175 174.700 0.016 0.000 0.978 26 T CA -0.445 61.663 62.100 0.012 0.000 1.013 26 T CB 1.358 70.238 68.868 0.020 0.000 1.000 26 T HN 0.346 nan 8.240 nan 0.000 0.447 27 D N 2.772 123.178 120.400 0.010 0.000 2.280 27 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 27 D C 0.235 176.553 176.300 0.030 0.000 1.082 27 D CA -0.527 53.481 54.000 0.014 0.000 0.834 27 D CB 1.330 42.130 40.800 -0.001 0.000 1.100 27 D HN 0.189 nan 8.370 nan 0.000 0.486 28 K N 1.744 122.183 120.400 0.064 0.000 2.079 28 K HA 0.098 4.418 4.320 -0.000 0.000 0.255 28 K C -0.425 176.265 176.600 0.150 0.000 1.114 28 K CA 0.498 56.874 56.287 0.148 0.000 1.056 28 K CB -0.265 32.302 32.500 0.111 0.000 1.176 28 K HN 0.364 nan 8.250 nan 0.000 0.353 29 T N 0.353 114.929 114.554 0.038 0.000 4.024 29 T HA 0.061 4.411 4.350 -0.000 0.000 0.193 29 T C -0.591 173.787 174.700 -0.536 0.000 0.697 29 T CA -0.687 61.318 62.100 -0.158 0.000 1.393 29 T CB 0.421 69.256 68.868 -0.056 0.000 0.962 29 T HN 0.380 nan 8.240 nan 0.000 0.583 30 A N 1.730 123.635 122.820 -1.525 0.000 2.922 30 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 30 A C 1.193 178.499 177.584 -0.464 0.000 1.588 30 A CA 0.495 52.016 52.037 -0.860 0.000 1.288 30 A CB -0.953 17.648 19.000 -0.665 0.000 1.130 30 A HN 1.659 nan 8.150 nan 0.000 0.557 31 G N 0.918 109.567 108.800 -0.251 0.000 2.710 31 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.668 31 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.668 31 G C -0.138 174.723 174.900 -0.065 0.000 1.320 31 G CA -0.460 44.575 45.100 -0.108 0.000 0.860 31 G HN 1.055 nan 8.290 nan 0.000 0.538 32 R N 1.128 121.617 120.500 -0.018 0.000 2.347 32 R HA 0.534 4.874 4.340 -0.000 0.000 0.304 32 R C 1.029 177.353 176.300 0.041 0.000 1.072 32 R CA 0.973 57.078 56.100 0.007 0.000 0.980 32 R CB 0.004 30.308 30.300 0.006 0.000 0.986 32 R HN 2.493 nan 8.270 nan 0.000 0.448 33 G N 3.376 112.226 108.800 0.083 0.000 2.363 33 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.213 33 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.213 33 G C -0.976 174.054 174.900 0.218 0.000 1.028 33 G CA -0.551 44.623 45.100 0.122 0.000 0.822 33 G HN 0.670 nan 8.290 nan 0.000 0.536 34 H N 0.725 119.792 119.070 -0.005 0.000 2.457 34 H HA 0.722 5.278 4.556 -0.000 0.000 0.335 34 H C 0.140 175.464 175.328 -0.006 0.000 1.115 34 H CA -0.349 55.695 56.048 -0.006 0.000 1.219 34 H CB 1.430 31.189 29.762 -0.005 0.000 1.471 34 H HN 0.176 nan 8.280 nan 0.000 0.491 35 K N 2.578 122.947 120.400 -0.051 0.000 3.204 35 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 35 K C 0.224 176.771 176.600 -0.089 0.000 1.229 35 K CA -0.424 55.839 56.287 -0.039 0.000 0.820 35 K CB 1.310 33.792 32.500 -0.029 0.000 1.130 35 K HN 0.811 nan 8.250 nan 0.000 0.569 36 G N 1.715 110.459 108.800 -0.093 0.000 2.905 36 G HA2 0.025 3.985 3.960 -0.000 0.000 0.233 36 G HA3 0.025 3.985 3.960 -0.000 0.000 0.233 36 G C 0.030 174.885 174.900 -0.076 0.000 1.243 36 G CA 0.636 45.677 45.100 -0.098 0.000 0.856 36 G HN 0.485 nan 8.290 nan 0.000 0.594 37 Q N -1.086 118.669 119.800 -0.074 0.000 0.586 37 Q HA -0.144 4.196 4.340 -0.000 0.000 0.251 37 Q C 1.380 177.334 176.000 -0.076 0.000 1.087 37 Q CA 0.952 56.714 55.803 -0.068 0.000 0.479 37 Q CB -1.169 27.531 28.738 -0.063 0.000 5.149 37 Q HN 0.689 nan 8.270 nan 0.000 0.310 38 K N 0.678 121.031 120.400 -0.078 0.000 1.975 38 K HA 0.112 4.431 4.320 -0.000 0.000 0.217 38 K C 0.523 177.083 176.600 -0.067 0.000 1.037 38 K CA 1.321 57.563 56.287 -0.075 0.000 0.971 38 K CB -0.107 32.341 32.500 -0.086 0.000 0.749 38 K HN 0.467 nan 8.250 nan 0.000 0.444 39 S N -0.165 115.497 115.700 -0.063 0.000 4.037 39 S HA 0.111 4.581 4.470 -0.000 0.000 0.101 39 S C -1.857 172.713 174.600 -0.050 0.000 0.841 39 S CA -0.412 57.757 58.200 -0.052 0.000 0.808 39 S CB -0.619 62.554 63.200 -0.044 0.000 1.083 39 S HN 0.495 nan 8.310 nan 0.000 0.696 40 R N 0.964 121.431 120.500 -0.055 0.000 3.120 40 R HA -0.086 4.254 4.340 -0.000 0.000 0.381 40 R C 0.533 176.785 176.300 -0.081 0.000 1.157 40 R CA 0.606 56.673 56.100 -0.054 0.000 1.130 40 R CB -1.573 28.705 30.300 -0.037 0.000 2.812 40 R HN 1.927 nan 8.270 nan 0.000 0.588 41 S N -3.030 112.621 115.700 -0.081 0.000 3.261 41 S HA -0.179 4.291 4.470 -0.000 0.000 0.287 41 S C 0.040 174.475 174.600 -0.275 0.000 1.281 41 S CA 1.015 59.141 58.200 -0.124 0.000 1.053 41 S CB -1.578 61.563 63.200 -0.099 0.000 1.251 41 S HN 1.668 nan 8.310 nan 0.000 0.659 42 G N -0.161 108.512 108.800 -0.212 0.000 2.668 42 G HA2 0.885 4.845 3.960 -0.000 0.000 0.284 42 G HA3 0.885 4.845 3.960 -0.000 0.000 0.284 42 G C -0.535 174.287 174.900 -0.131 0.000 1.456 42 G CA 0.247 45.199 45.100 -0.246 0.000 1.214 42 G HN 1.724 nan 8.290 nan 0.000 0.568 43 A N 0.938 123.701 122.820 -0.095 0.000 2.330 43 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 43 A C 0.887 178.463 177.584 -0.012 0.000 1.004 43 A CA 0.146 52.157 52.037 -0.045 0.000 0.569 43 A CB -0.401 18.576 19.000 -0.038 0.000 1.464 43 A HN 2.454 nan 8.150 nan 0.000 0.565 44 G N 0.181 108.980 108.800 -0.002 0.000 2.270 44 G HA2 0.118 4.078 3.960 -0.000 0.000 0.270 44 G HA3 0.118 4.078 3.960 -0.000 0.000 0.270 44 G C 0.211 175.125 174.900 0.024 0.000 0.795 44 G CA 2.197 47.304 45.100 0.011 0.000 1.025 44 G HN 1.458 nan 8.290 nan 0.000 0.457 45 K N -1.271 119.149 120.400 0.033 0.000 2.886 45 K HA 0.566 4.886 4.320 -0.000 0.000 0.291 45 K C -1.074 175.568 176.600 0.070 0.000 1.057 45 K CA -0.005 56.312 56.287 0.051 0.000 0.797 45 K CB 0.635 33.170 32.500 0.059 0.000 1.490 45 K HN 0.995 nan 8.250 nan 0.000 0.365 46 G N -0.018 108.837 108.800 0.092 0.000 2.267 46 G HA2 0.651 4.611 3.960 -0.000 0.000 0.285 46 G HA3 0.651 4.611 3.960 -0.000 0.000 0.285 46 G C -0.424 174.569 174.900 0.156 0.000 1.323 46 G CA 0.290 45.471 45.100 0.135 0.000 1.306 46 G HN 0.912 nan 8.290 nan 0.000 0.617 47 A N 1.470 124.360 122.820 0.116 0.000 2.584 47 A HA 0.269 4.589 4.320 -0.000 0.000 0.164 47 A C 1.027 178.297 177.584 -0.524 0.000 1.688 47 A CA 0.134 51.985 52.037 -0.309 0.000 1.136 47 A CB -0.557 18.219 19.000 -0.374 0.000 1.290 47 A HN 0.591 nan 8.150 nan 0.000 0.420 48 F N 0.640 120.464 119.950 -0.210 0.000 2.373 48 F HA 0.158 4.685 4.527 -0.000 0.000 0.300 48 F C 1.080 176.884 175.800 0.006 0.000 1.080 48 F CA 1.479 59.396 58.000 -0.139 0.000 1.417 48 F CB -0.556 38.421 39.000 -0.038 0.000 1.070 48 F HN 0.338 nan 8.300 nan 0.000 0.546 49 F N -0.640 119.404 119.950 0.157 0.000 2.178 49 F HA -0.421 4.106 4.527 -0.000 0.000 0.317 49 F C 1.291 177.140 175.800 0.081 0.000 0.129 49 F CA 0.640 58.692 58.000 0.086 0.000 0.909 49 F CB -0.755 38.272 39.000 0.044 0.000 4.119 49 F HN -0.057 nan 8.300 nan 0.000 0.149 50 E N -0.787 119.572 120.200 0.265 0.000 2.653 50 E HA 0.176 4.526 4.350 -0.000 0.000 0.218 50 E C 1.003 177.660 176.600 0.094 0.000 0.911 50 E CA 0.428 56.912 56.400 0.139 0.000 1.355 50 E CB 0.960 30.708 29.700 0.080 0.000 1.314 50 E HN 0.617 nan 8.360 nan 0.000 0.686 51 G N 1.550 110.399 108.800 0.082 0.000 3.197 51 G HA2 0.466 4.426 3.960 -0.000 0.000 0.167 51 G HA3 0.466 4.426 3.960 -0.000 0.000 0.167 51 G C 0.580 175.532 174.900 0.088 0.000 1.914 51 G CA 0.453 45.579 45.100 0.043 0.000 0.956 51 G HN 0.371 nan 8.290 nan 0.000 0.480 52 G N -1.758 107.101 108.800 0.097 0.000 2.650 52 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 52 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 52 G C -0.398 174.535 174.900 0.054 0.000 1.205 52 G CA 0.025 45.182 45.100 0.095 0.000 0.781 52 G HN 1.357 nan 8.290 nan 0.000 0.648 53 R N -0.020 120.507 120.500 0.046 0.000 2.868 53 R HA 0.773 5.113 4.340 -0.000 0.000 0.289 53 R C 0.503 176.815 176.300 0.021 0.000 1.443 53 R CA 0.191 56.308 56.100 0.030 0.000 1.651 53 R CB 0.862 31.178 30.300 0.027 0.000 1.242 53 R HN 1.274 nan 8.270 nan 0.000 0.621 54 S N 0.414 116.126 115.700 0.020 0.000 2.067 54 S HA 0.158 4.628 4.470 -0.000 0.000 0.249 54 S C -0.008 174.601 174.600 0.016 0.000 0.916 54 S CA -0.466 57.743 58.200 0.015 0.000 1.458 54 S CB 0.046 63.252 63.200 0.010 0.000 1.037 54 S HN 0.472 nan 8.310 nan 0.000 0.483 55 R N 2.380 122.892 120.500 0.021 0.000 3.688 55 R HA 0.435 4.775 4.340 -0.000 0.000 0.194 55 R C 0.670 176.981 176.300 0.019 0.000 1.677 55 R CA 0.559 56.672 56.100 0.022 0.000 1.351 55 R CB -0.626 29.692 30.300 0.030 0.000 1.338 55 R HN 0.505 nan 8.270 nan 0.000 0.731 56 L N -0.863 120.370 121.223 0.015 0.000 4.081 56 L HA -0.449 3.891 4.340 -0.000 0.000 0.374 56 L C 1.663 178.540 176.870 0.013 0.000 0.713 56 L CA 1.079 55.927 54.840 0.013 0.000 2.809 56 L CB -1.430 40.636 42.059 0.013 0.000 0.820 56 L HN 0.430 nan 8.230 nan 0.000 0.697 57 I N 0.055 120.634 120.570 0.015 0.000 2.091 57 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 57 I C 1.909 178.033 176.117 0.013 0.000 1.046 57 I CA 2.323 63.631 61.300 0.014 0.000 1.306 57 I CB -1.154 36.856 38.000 0.016 0.000 1.018 57 I HN 0.513 nan 8.210 nan 0.000 0.404 58 A N -0.802 122.026 122.820 0.013 0.000 2.257 58 A HA 0.453 4.773 4.320 -0.000 0.000 0.290 58 A C 1.189 178.780 177.584 0.011 0.000 1.201 58 A CA 0.197 52.241 52.037 0.012 0.000 0.863 58 A CB 0.416 19.423 19.000 0.012 0.000 1.256 58 A HN 0.370 nan 8.150 nan 0.000 0.506 59 R N -3.647 116.859 120.500 0.010 0.000 3.870 59 R HA -0.175 4.165 4.340 -0.000 0.000 0.463 59 R C -0.563 175.743 176.300 0.009 0.000 0.790 59 R CA 1.332 57.437 56.100 0.009 0.000 1.576 59 R CB -2.397 27.908 30.300 0.009 0.000 2.233 59 R HN 0.436 nan 8.270 nan 0.000 0.463 60 L N 2.680 123.908 121.223 0.010 0.000 2.264 60 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 60 L C -1.702 175.174 176.870 0.011 0.000 1.044 60 L CA -1.818 53.028 54.840 0.010 0.000 0.807 60 L CB 0.853 42.918 42.059 0.010 0.000 1.192 60 L HN -0.031 nan 8.230 nan 0.000 0.425 61 P HA 0.398 nan 4.420 nan 0.000 0.279 61 P C -1.370 175.939 177.300 0.015 0.000 1.239 61 P CA -0.622 62.486 63.100 0.013 0.000 0.789 61 P CB 1.442 33.149 31.700 0.012 0.000 0.933 62 K N 0.998 121.409 120.400 0.018 0.000 2.931 62 K HA 0.161 4.481 4.320 -0.000 0.000 0.321 62 K C -0.614 176.004 176.600 0.029 0.000 1.191 62 K CA -0.523 55.778 56.287 0.023 0.000 0.954 62 K CB 0.879 33.391 32.500 0.020 0.000 1.350 62 K HN 0.427 nan 8.250 nan 0.000 0.396 63 R N 1.925 122.449 120.500 0.040 0.000 2.591 63 R HA 0.150 4.490 4.340 -0.000 0.000 0.288 63 R C 1.141 177.493 176.300 0.088 0.000 0.947 63 R CA 0.829 56.962 56.100 0.055 0.000 1.085 63 R CB 0.355 30.684 30.300 0.047 0.000 1.618 63 R HN 0.904 nan 8.270 nan 0.000 0.524 64 G N 2.256 111.104 108.800 0.080 0.000 2.896 64 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.412 64 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.412 64 G C 0.071 175.111 174.900 0.233 0.000 0.986 64 G CA 1.619 46.782 45.100 0.105 0.000 0.812 64 G HN 0.596 nan 8.290 nan 0.000 0.907 65 F N -0.357 119.596 119.950 0.004 0.000 2.609 65 F HA 0.212 4.739 4.527 -0.000 0.000 0.262 65 F C -1.336 174.467 175.800 0.006 0.000 0.831 65 F CA -0.348 57.655 58.000 0.005 0.000 1.052 65 F CB -0.677 38.326 39.000 0.005 0.000 1.357 65 F HN 0.720 nan 8.300 nan 0.000 0.739 66 N N 4.670 123.309 118.700 -0.101 0.000 2.518 66 N HA 0.319 5.059 4.740 -0.000 0.000 0.283 66 N C -0.731 174.597 175.510 -0.303 0.000 1.119 66 N CA 0.275 53.177 53.050 -0.247 0.000 0.983 66 N CB 1.435 39.885 38.487 -0.063 0.000 1.139 66 N HN 0.898 nan 8.380 nan 0.000 0.465 67 N N 1.711 120.203 118.700 -0.347 0.000 3.233 67 N HA 0.038 4.778 4.740 -0.000 0.000 0.244 67 N C -0.510 174.960 175.510 -0.066 0.000 1.007 67 N CA 0.718 53.675 53.050 -0.156 0.000 1.103 67 N CB 0.295 38.647 38.487 -0.225 0.000 1.573 67 N HN 0.294 nan 8.380 nan 0.000 0.694 68 V N 1.161 121.020 119.914 -0.091 0.000 6.695 68 V HA -0.122 3.998 4.120 -0.000 0.000 0.358 68 V C 1.257 177.344 176.094 -0.012 0.000 0.405 68 V CA 0.489 62.763 62.300 -0.043 0.000 0.723 68 V CB -2.353 29.454 31.823 -0.027 0.000 0.285 68 V HN 0.538 nan 8.190 nan 0.000 1.170 69 G N 1.101 109.898 108.800 -0.005 0.000 2.272 69 G HA2 0.200 4.160 3.960 -0.000 0.000 0.157 69 G HA3 0.200 4.160 3.960 -0.000 0.000 0.157 69 G C 0.406 175.324 174.900 0.031 0.000 1.677 69 G CA 1.104 46.220 45.100 0.026 0.000 0.982 69 G HN 0.721 nan 8.290 nan 0.000 0.382 70 T N -0.460 114.133 114.554 0.065 0.000 2.928 70 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 70 T C -0.478 174.275 174.700 0.089 0.000 1.008 70 T CA -0.076 62.060 62.100 0.061 0.000 1.057 70 T CB 1.654 70.602 68.868 0.133 0.000 1.018 70 T HN 0.262 nan 8.240 nan 0.000 0.493 71 T N 2.470 117.036 114.554 0.020 0.000 2.892 71 T HA 0.401 4.751 4.350 -0.000 0.000 0.311 71 T C -0.993 173.712 174.700 0.009 0.000 1.033 71 T CA -0.425 61.710 62.100 0.058 0.000 0.991 71 T CB 0.019 68.897 68.868 0.017 0.000 0.981 71 T HN 0.385 nan 8.240 nan 0.000 0.457 72 Y N 1.949 122.250 120.300 0.002 0.000 2.301 72 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 72 Y C 0.960 176.864 175.900 0.007 0.000 1.242 72 Y CA -0.730 57.374 58.100 0.006 0.000 1.323 72 Y CB 0.675 39.139 38.460 0.007 0.000 1.266 72 Y HN 0.482 nan 8.280 nan 0.000 0.527 73 E N 1.054 121.328 120.200 0.124 0.000 2.167 73 E HA 0.324 4.674 4.350 -0.000 0.000 0.284 73 E C -1.110 175.553 176.600 0.105 0.000 1.016 73 E CA -0.406 56.043 56.400 0.082 0.000 0.817 73 E CB 0.851 30.575 29.700 0.039 0.000 1.080 73 E HN 0.249 nan 8.360 nan 0.000 0.397 74 V N 4.358 124.320 119.914 0.079 0.000 2.427 74 V HA 0.101 4.221 4.120 -0.000 0.000 0.268 74 V C -0.222 175.902 176.094 0.049 0.000 1.046 74 V CA -0.499 61.840 62.300 0.064 0.000 0.970 74 V CB 0.802 32.653 31.823 0.046 0.000 1.001 74 V HN 0.434 nan 8.190 nan 0.000 0.476 75 V N 6.222 126.166 119.914 0.051 0.000 2.257 75 V HA 0.262 4.382 4.120 -0.000 0.000 0.269 75 V C 0.488 176.602 176.094 0.034 0.000 1.040 75 V CA -0.797 61.529 62.300 0.042 0.000 0.813 75 V CB 0.827 32.680 31.823 0.049 0.000 1.065 75 V HN 0.880 nan 8.190 nan 0.000 0.457 76 K N 2.445 122.861 120.400 0.027 0.000 2.440 76 K HA 0.059 4.379 4.320 -0.000 0.000 0.270 76 K C 1.047 177.658 176.600 0.018 0.000 0.980 76 K CA -0.415 55.884 56.287 0.020 0.000 0.953 76 K CB 0.645 33.154 32.500 0.016 0.000 0.925 76 K HN 0.413 nan 8.250 nan 0.000 0.497 77 L N 3.268 124.500 121.223 0.014 0.000 2.046 77 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 77 L C 2.451 179.327 176.870 0.009 0.000 1.077 77 L CA 2.353 57.200 54.840 0.012 0.000 0.747 77 L CB -0.972 41.092 42.059 0.009 0.000 0.896 77 L HN 0.922 nan 8.230 nan 0.000 0.432 78 S N -1.655 114.049 115.700 0.007 0.000 2.419 78 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 78 S C 1.791 176.395 174.600 0.006 0.000 1.016 78 S CA 0.797 59.000 58.200 0.005 0.000 0.974 78 S CB -0.472 62.731 63.200 0.005 0.000 0.786 78 S HN 0.528 nan 8.310 nan 0.000 0.492 79 Q N 0.945 120.751 119.800 0.010 0.000 2.181 79 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 79 Q C 2.112 178.118 176.000 0.010 0.000 0.980 79 Q CA 1.252 57.062 55.803 0.012 0.000 0.862 79 Q CB -0.548 28.201 28.738 0.018 0.000 0.905 79 Q HN 0.593 nan 8.270 nan 0.000 0.429 80 L N -0.576 120.651 121.223 0.008 0.000 2.356 80 L HA 0.010 4.350 4.340 -0.000 0.000 0.193 80 L C 1.597 178.463 176.870 -0.007 0.000 1.087 80 L CA 0.256 55.097 54.840 0.001 0.000 0.817 80 L CB -0.017 42.045 42.059 0.005 0.000 1.035 80 L HN 0.130 nan 8.230 nan 0.000 0.482 81 Q N -0.215 119.582 119.800 -0.004 0.000 2.631 81 Q HA -0.088 4.252 4.340 -0.000 0.000 0.184 81 Q C 0.418 176.414 176.000 -0.007 0.000 1.157 81 Q CA 0.695 56.494 55.803 -0.008 0.000 1.241 81 Q CB 0.259 28.994 28.738 -0.005 0.000 1.343 81 Q HN 0.200 nan 8.270 nan 0.000 0.671 82 D N -1.670 118.726 120.400 -0.008 0.000 4.520 82 D HA -0.259 4.381 4.640 -0.000 0.000 0.212 82 D C -0.581 175.714 176.300 -0.009 0.000 0.773 82 D CA 2.199 56.196 54.000 -0.006 0.000 1.822 82 D CB -0.964 39.834 40.800 -0.003 0.000 1.073 82 D HN 0.307 nan 8.370 nan 0.000 0.411 83 L N 0.055 121.273 121.223 -0.008 0.000 2.341 83 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 83 L C -0.125 176.737 176.870 -0.013 0.000 1.022 83 L CA -0.713 54.121 54.840 -0.009 0.000 0.844 83 L CB 1.231 43.287 42.059 -0.005 0.000 1.436 83 L HN 0.421 nan 8.230 nan 0.000 0.483 84 E N 1.110 121.302 120.200 -0.014 0.000 7.553 84 E HA -0.137 4.213 4.350 -0.000 0.000 0.436 84 E C -1.633 174.944 176.600 -0.038 0.000 0.418 84 E CA 0.260 56.648 56.400 -0.020 0.000 0.779 84 E CB -0.255 29.436 29.700 -0.014 0.000 0.959 84 E HN 0.542 nan 8.360 nan 0.000 0.263 85 D N 3.616 123.987 120.400 -0.049 0.000 2.499 85 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 85 D C -0.217 176.008 176.300 -0.125 0.000 1.124 85 D CA -0.069 53.886 54.000 -0.074 0.000 0.938 85 D CB 0.707 41.471 40.800 -0.060 0.000 1.014 85 D HN 0.356 nan 8.370 nan 0.000 0.517 86 T N 0.776 115.237 114.554 -0.156 0.000 3.318 86 T HA -0.211 4.139 4.350 -0.000 0.000 0.413 86 T C 1.512 176.026 174.700 -0.310 0.000 0.771 86 T CA 1.260 63.195 62.100 -0.275 0.000 2.056 86 T CB -1.312 67.305 68.868 -0.419 0.000 1.684 86 T HN 0.557 nan 8.240 nan 0.000 0.610 87 T N -1.282 113.193 114.554 -0.130 0.000 3.320 87 T HA 0.241 4.591 4.350 -0.000 0.000 0.258 87 T C 0.566 175.306 174.700 0.066 0.000 1.176 87 T CA -0.208 61.871 62.100 -0.035 0.000 1.037 87 T CB -0.822 68.047 68.868 0.003 0.000 0.958 87 T HN 0.681 nan 8.240 nan 0.000 0.545 88 F N 0.960 120.875 119.950 -0.059 0.000 2.132 88 F HA -0.203 4.324 4.527 -0.000 0.000 0.497 88 F C 0.386 176.111 175.800 -0.125 0.000 1.263 88 F CA -0.387 57.552 58.000 -0.101 0.000 1.599 88 F CB -0.611 38.324 39.000 -0.109 0.000 2.555 88 F HN 0.121 nan 8.300 nan 0.000 0.725 89 D N 2.667 123.160 120.400 0.155 0.000 2.188 89 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 89 D C 1.506 177.728 176.300 -0.130 0.000 1.059 89 D CA 1.495 55.496 54.000 0.002 0.000 0.931 89 D CB -0.098 40.702 40.800 -0.001 0.000 1.011 89 D HN 0.624 nan 8.370 nan 0.000 0.424 90 R N -0.736 119.457 120.500 -0.513 0.000 2.064 90 R HA -0.212 4.128 4.340 -0.000 0.000 0.083 90 R C 0.038 176.304 176.300 -0.057 0.000 0.934 90 R CA 2.025 57.808 56.100 -0.528 0.000 1.811 90 R CB -1.492 28.604 30.300 -0.341 0.000 0.414 90 R HN 0.503 nan 8.270 nan 0.000 0.707 91 D N -3.645 116.730 120.400 -0.042 0.000 3.531 91 D HA 0.009 4.649 4.640 -0.000 0.000 0.443 91 D C 0.351 176.645 176.300 -0.011 0.000 0.722 91 D CA 0.834 54.840 54.000 0.010 0.000 0.931 91 D CB -0.414 40.406 40.800 0.033 0.000 1.666 91 D HN 0.390 nan 8.370 nan 0.000 0.244 92 T N 0.374 114.904 114.554 -0.039 0.000 3.413 92 T HA 0.264 4.614 4.350 -0.000 0.000 0.187 92 T C 1.751 176.423 174.700 -0.047 0.000 0.961 92 T CA 0.264 62.337 62.100 -0.046 0.000 1.085 92 T CB 0.091 68.910 68.868 -0.082 0.000 1.345 92 T HN -0.053 nan 8.240 nan 0.000 0.326 93 L N 2.210 123.383 121.223 -0.083 0.000 2.356 93 L HA -0.312 4.028 4.340 -0.000 0.000 0.219 93 L C 2.519 179.393 176.870 0.008 0.000 1.095 93 L CA 1.745 56.545 54.840 -0.067 0.000 0.784 93 L CB -0.737 41.312 42.059 -0.016 0.000 0.890 93 L HN 0.564 nan 8.230 nan 0.000 0.441 94 E N -0.301 119.913 120.200 0.023 0.000 2.153 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 94 E C 2.170 178.821 176.600 0.086 0.000 0.988 94 E CA 0.963 57.392 56.400 0.050 0.000 0.811 94 E CB -0.268 29.455 29.700 0.039 0.000 0.746 94 E HN 0.577 nan 8.360 nan 0.000 0.466 95 A N 2.039 124.924 122.820 0.108 0.000 1.849 95 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 95 A C 2.010 179.758 177.584 0.274 0.000 1.225 95 A CA 1.820 53.970 52.037 0.188 0.000 0.653 95 A CB -1.325 17.831 19.000 0.260 0.000 0.844 95 A HN 0.315 nan 8.150 nan 0.000 0.453 96 Y N 0.414 120.718 120.300 0.006 0.000 2.384 96 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 96 Y C 2.527 178.431 175.900 0.008 0.000 1.152 96 Y CA 1.119 59.223 58.100 0.007 0.000 1.258 96 Y CB -0.593 37.871 38.460 0.008 0.000 0.979 96 Y HN 0.329 nan 8.280 nan 0.000 0.549 97 R N -0.355 120.252 120.500 0.178 0.000 2.148 97 R HA 0.021 4.361 4.340 -0.000 0.000 0.227 97 R C -0.110 176.233 176.300 0.072 0.000 1.103 97 R CA 0.861 57.020 56.100 0.099 0.000 0.983 97 R CB -0.269 30.073 30.300 0.069 0.000 0.874 97 R HN 0.232 nan 8.270 nan 0.000 0.451 98 L N -1.102 120.167 121.223 0.076 0.000 1.761 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.636 98 L C -0.873 176.020 176.870 0.039 0.000 1.008 98 L CA 0.271 55.137 54.840 0.043 0.000 1.334 98 L CB -0.646 41.427 42.059 0.023 0.000 2.142 98 L HN -0.024 nan 8.230 nan 0.000 1.031 99 V N 1.675 121.614 119.914 0.041 0.000 5.949 99 V HA 0.261 4.381 4.120 -0.000 0.000 0.943 99 V C 0.395 176.511 176.094 0.036 0.000 2.619 99 V CA 0.259 62.581 62.300 0.036 0.000 4.852 99 V CB -0.698 31.150 31.823 0.041 0.000 0.290 99 V HN 0.913 nan 8.190 nan 0.000 0.671 100 R N 0.401 120.921 120.500 0.034 0.000 2.288 100 R HA 0.682 5.022 4.340 -0.000 0.000 0.330 100 R C 0.589 176.899 176.300 0.016 0.000 1.069 100 R CA -0.428 55.690 56.100 0.030 0.000 0.941 100 R CB 1.034 31.351 30.300 0.029 0.000 0.998 100 R HN 0.243 nan 8.270 nan 0.000 0.452 101 R N 2.024 122.532 120.500 0.013 0.000 2.306 101 R HA 0.187 4.527 4.340 -0.000 0.000 0.183 101 R C -0.221 176.076 176.300 -0.004 0.000 0.937 101 R CA 0.164 56.266 56.100 0.003 0.000 1.118 101 R CB 0.070 30.371 30.300 0.002 0.000 1.224 101 R HN 0.719 nan 8.270 nan 0.000 0.597 102 K N -0.259 120.138 120.400 -0.005 0.000 0.847 102 K HA -0.324 3.996 4.320 -0.000 0.000 0.800 102 K C 0.296 176.882 176.600 -0.024 0.000 2.306 102 K CA 0.925 57.205 56.287 -0.010 0.000 1.514 102 K CB -0.593 31.905 32.500 -0.003 0.000 2.737 102 K HN 0.353 nan 8.250 nan 0.000 0.219 103 N N -0.215 118.469 118.700 -0.026 0.000 2.282 103 N HA -0.286 4.454 4.740 -0.000 0.000 0.222 103 N C -0.498 174.977 175.510 -0.057 0.000 0.937 103 N CA 2.739 55.768 53.050 -0.034 0.000 2.775 103 N CB -0.431 38.041 38.487 -0.026 0.000 0.817 103 N HN 0.551 nan 8.380 nan 0.000 0.463 104 R N 0.389 120.844 120.500 -0.074 0.000 2.810 104 R HA 0.511 4.851 4.340 -0.000 0.000 0.245 104 R C -1.676 174.522 176.300 -0.170 0.000 1.168 104 R CA -1.124 54.897 56.100 -0.132 0.000 1.096 104 R CB 0.620 30.843 30.300 -0.128 0.000 1.259 104 R HN 0.202 nan 8.270 nan 0.000 0.518 105 P HA 0.050 nan 4.420 nan 0.000 0.262 105 P C -0.629 176.582 177.300 -0.149 0.000 1.339 105 P CA 0.330 63.246 63.100 -0.306 0.000 0.706 105 P CB 0.330 31.616 31.700 -0.690 0.000 1.424 106 V N -1.721 118.160 119.914 -0.056 0.000 2.850 106 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 106 V C -0.507 175.735 176.094 0.247 0.000 1.467 106 V CA -0.759 61.596 62.300 0.092 0.000 0.926 106 V CB 1.397 33.263 31.823 0.070 0.000 1.131 106 V HN 0.472 nan 8.190 nan 0.000 0.453 107 K N 3.560 124.120 120.400 0.266 0.000 2.281 107 K HA 0.927 5.247 4.320 -0.000 0.000 0.242 107 K C -1.528 175.134 176.600 0.103 0.000 0.971 107 K CA -0.816 55.594 56.287 0.205 0.000 0.834 107 K CB 2.396 34.993 32.500 0.162 0.000 1.181 107 K HN 0.604 nan 8.250 nan 0.000 0.435 108 L N 4.182 125.442 121.223 0.062 0.000 2.341 108 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 108 L C -1.848 175.035 176.870 0.021 0.000 1.005 108 L CA -0.354 54.512 54.840 0.044 0.000 0.818 108 L CB 1.091 43.177 42.059 0.045 0.000 1.259 108 L HN 0.615 nan 8.230 nan 0.000 0.418 109 L N 4.542 125.777 121.223 0.020 0.000 2.370 109 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 109 L C -0.182 176.693 176.870 0.009 0.000 1.002 109 L CA -1.085 53.760 54.840 0.008 0.000 0.818 109 L CB 2.079 44.142 42.059 0.007 0.000 1.325 109 L HN 0.749 nan 8.230 nan 0.000 0.418 110 A N 1.519 124.341 122.820 0.004 0.000 2.415 110 A HA 0.558 4.878 4.320 -0.000 0.000 0.309 110 A C 0.311 177.897 177.584 0.003 0.000 1.356 110 A CA -0.127 51.913 52.037 0.004 0.000 0.998 110 A CB 0.177 19.178 19.000 0.002 0.000 1.145 110 A HN 0.817 nan 8.150 nan 0.000 0.545 111 S N 2.016 117.719 115.700 0.005 0.000 3.597 111 S HA 0.333 4.803 4.470 -0.000 0.000 0.206 111 S C 1.300 175.902 174.600 0.004 0.000 0.948 111 S CA 0.354 58.556 58.200 0.004 0.000 0.863 111 S CB -0.676 62.528 63.200 0.006 0.000 1.015 111 S HN 1.022 nan 8.310 nan 0.000 0.616 112 G N 1.503 110.306 108.800 0.005 0.000 2.474 112 G HA2 0.364 4.324 3.960 -0.000 0.000 0.233 112 G HA3 0.364 4.324 3.960 -0.000 0.000 0.233 112 G C -0.779 174.122 174.900 0.002 0.000 1.278 112 G CA 0.150 45.252 45.100 0.003 0.000 0.861 112 G HN 0.414 nan 8.290 nan 0.000 0.567 113 E N 1.037 121.237 120.200 0.001 0.000 2.317 113 E HA 0.374 4.724 4.350 -0.000 0.000 0.270 113 E C 0.004 176.604 176.600 -0.001 0.000 0.899 113 E CA -0.429 55.971 56.400 0.000 0.000 0.814 113 E CB 1.872 31.572 29.700 0.000 0.000 1.296 113 E HN 0.400 nan 8.360 nan 0.000 0.404 114 I N 1.127 121.696 120.570 -0.002 0.000 5.251 114 I HA 0.066 4.236 4.170 -0.000 0.000 0.340 114 I C -0.625 175.490 176.117 -0.004 0.000 1.201 114 I CA 0.311 61.609 61.300 -0.003 0.000 1.500 114 I CB 0.923 38.920 38.000 -0.004 0.000 1.636 114 I HN 0.514 nan 8.210 nan 0.000 0.561 115 S N 1.667 117.365 115.700 -0.004 0.000 3.027 115 S HA -0.110 4.360 4.470 -0.000 0.000 0.857 115 S C -0.484 174.111 174.600 -0.007 0.000 0.980 115 S CA 0.823 59.020 58.200 -0.004 0.000 1.337 115 S CB -0.048 63.150 63.200 -0.003 0.000 0.952 115 S HN 0.724 nan 8.310 nan 0.000 0.241 116 R N 2.480 122.975 120.500 -0.008 0.000 3.791 116 R HA 0.504 4.844 4.340 -0.000 0.000 0.261 116 R C -0.694 175.599 176.300 -0.013 0.000 0.979 116 R CA -0.120 55.973 56.100 -0.012 0.000 1.020 116 R CB -0.273 30.017 30.300 -0.017 0.000 1.256 116 R HN 1.705 nan 8.270 nan 0.000 0.563 117 A N 1.825 124.636 122.820 -0.016 0.000 2.425 117 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 117 A C -0.152 177.416 177.584 -0.026 0.000 1.077 117 A CA 0.503 52.531 52.037 -0.015 0.000 0.781 117 A CB 0.463 19.454 19.000 -0.015 0.000 1.020 117 A HN 1.391 nan 8.150 nan 0.000 0.494 118 V N -1.126 118.776 119.914 -0.019 0.000 2.825 118 V HA 0.359 4.479 4.120 -0.000 0.000 0.250 118 V C -0.572 175.529 176.094 0.012 0.000 1.755 118 V CA -0.768 61.513 62.300 -0.032 0.000 0.875 118 V CB 0.565 32.365 31.823 -0.038 0.000 1.280 118 V HN 0.882 nan 8.190 nan 0.000 0.477 119 T N 4.030 118.606 114.554 0.037 0.000 2.749 119 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 119 T C -0.022 174.804 174.700 0.210 0.000 0.970 119 T CA -0.407 61.775 62.100 0.136 0.000 0.980 119 T CB 1.446 70.435 68.868 0.202 0.000 0.924 119 T HN 0.852 nan 8.240 nan 0.000 0.456 120 V N 3.933 123.979 119.914 0.221 0.000 2.532 120 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 120 V C 0.541 176.884 176.094 0.414 0.000 1.041 120 V CA -0.711 61.732 62.300 0.240 0.000 0.926 120 V CB 1.267 33.168 31.823 0.130 0.000 0.992 120 V HN 0.995 nan 8.190 nan 0.000 0.457 121 H N 1.391 120.502 119.070 0.069 0.000 2.581 121 H HA 0.229 4.785 4.556 -0.000 0.000 0.275 121 H C 0.539 175.896 175.328 0.048 0.000 1.126 121 H CA -0.510 55.570 56.048 0.053 0.000 1.097 121 H CB 1.309 31.098 29.762 0.046 0.000 1.626 121 H HN 0.613 nan 8.280 nan 0.000 0.565 122 V N 0.143 120.155 119.914 0.163 0.000 2.790 122 V HA -0.163 3.957 4.120 -0.000 0.000 0.304 122 V C 1.328 177.489 176.094 0.113 0.000 1.142 122 V CA 0.521 62.892 62.300 0.119 0.000 1.282 122 V CB 0.842 32.725 31.823 0.101 0.000 0.877 122 V HN 0.414 nan 8.190 nan 0.000 0.504 123 D N 3.592 124.060 120.400 0.113 0.000 2.403 123 D HA 0.140 4.780 4.640 -0.000 0.000 0.227 123 D C 0.455 176.845 176.300 0.151 0.000 0.995 123 D CA 1.336 55.403 54.000 0.112 0.000 0.928 123 D CB 0.290 41.143 40.800 0.089 0.000 0.887 123 D HN 1.334 nan 8.370 nan 0.000 0.529 124 A N -1.224 121.685 122.820 0.147 0.000 2.574 124 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 124 A C -1.531 176.090 177.584 0.060 0.000 0.987 124 A CA -0.076 52.025 52.037 0.107 0.000 0.678 124 A CB 0.562 19.653 19.000 0.152 0.000 1.296 124 A HN 0.252 nan 8.150 nan 0.000 0.420 125 A N 0.137 122.961 122.820 0.006 0.000 2.557 125 A HA 0.995 5.315 4.320 -0.000 0.000 0.292 125 A C 0.100 177.665 177.584 -0.033 0.000 1.139 125 A CA 0.279 52.314 52.037 -0.005 0.000 0.665 125 A CB 0.420 19.431 19.000 0.019 0.000 1.285 125 A HN 2.527 nan 8.150 nan 0.000 0.433 126 S N -0.468 115.216 115.700 -0.027 0.000 2.738 126 S HA 0.709 5.179 4.470 -0.000 0.000 0.284 126 S C 1.298 175.887 174.600 -0.019 0.000 1.146 126 S CA 0.190 58.370 58.200 -0.033 0.000 0.997 126 S CB 1.072 64.252 63.200 -0.033 0.000 1.081 126 S HN 2.158 nan 8.310 nan 0.000 0.553 127 A N 1.507 124.315 122.820 -0.020 0.000 1.844 127 A HA 0.135 4.455 4.320 -0.000 0.000 0.214 127 A C 2.359 179.939 177.584 -0.008 0.000 1.217 127 A CA 1.983 54.012 52.037 -0.013 0.000 0.644 127 A CB -1.852 17.140 19.000 -0.013 0.000 0.850 127 A HN 1.667 nan 8.150 nan 0.000 0.456 128 A N -0.882 121.933 122.820 -0.007 0.000 2.234 128 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 128 A C 2.214 179.797 177.584 -0.001 0.000 1.167 128 A CA 1.869 53.904 52.037 -0.004 0.000 0.698 128 A CB -0.891 18.106 19.000 -0.004 0.000 0.779 128 A HN 1.147 nan 8.150 nan 0.000 0.475 129 A N 0.079 122.898 122.820 -0.002 0.000 1.897 129 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 129 A C 2.067 179.655 177.584 0.008 0.000 1.181 129 A CA 1.359 53.398 52.037 0.003 0.000 0.620 129 A CB -0.365 18.635 19.000 0.000 0.000 0.821 129 A HN 0.488 nan 8.150 nan 0.000 0.443 130 I N -0.436 120.138 120.570 0.005 0.000 2.188 130 I HA -0.129 4.041 4.170 -0.000 0.000 0.237 130 I C 0.666 176.787 176.117 0.007 0.000 1.073 130 I CA 0.796 62.101 61.300 0.008 0.000 1.359 130 I CB -0.374 37.629 38.000 0.005 0.000 1.083 130 I HN 0.142 nan 8.210 nan 0.000 0.412 131 K N 1.985 122.387 120.400 0.003 0.000 2.620 131 K HA 0.134 4.454 4.320 -0.000 0.000 0.234 131 K C 0.314 176.916 176.600 0.003 0.000 1.194 131 K CA 0.366 56.654 56.287 0.002 0.000 1.186 131 K CB -0.065 32.434 32.500 -0.000 0.000 1.270 131 K HN 0.421 nan 8.250 nan 0.000 0.235 132 A N -0.392 122.431 122.820 0.005 0.000 1.586 132 A HA -0.016 4.304 4.320 -0.000 0.000 0.194 132 A C 1.448 179.035 177.584 0.006 0.000 1.991 132 A CA -0.222 51.818 52.037 0.004 0.000 1.590 132 A CB 0.099 19.102 19.000 0.004 0.000 1.564 132 A HN 0.127 nan 8.150 nan 0.000 0.295 133 V N 1.209 121.128 119.914 0.010 0.000 2.227 133 V HA -0.204 3.916 4.120 -0.000 0.000 0.238 133 V C 2.218 178.318 176.094 0.011 0.000 1.039 133 V CA 2.332 64.639 62.300 0.013 0.000 0.990 133 V CB -1.287 30.549 31.823 0.021 0.000 0.635 133 V HN 0.601 nan 8.190 nan 0.000 0.453 134 E N 1.102 121.310 120.200 0.013 0.000 2.114 134 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 134 E C 1.917 178.521 176.600 0.007 0.000 1.008 134 E CA 1.508 57.915 56.400 0.011 0.000 0.810 134 E CB -0.460 29.247 29.700 0.011 0.000 0.739 134 E HN 0.586 nan 8.360 nan 0.000 0.456 135 A N 0.037 122.861 122.820 0.005 0.000 2.253 135 A HA 0.173 4.493 4.320 -0.000 0.000 0.203 135 A C 1.496 179.081 177.584 0.002 0.000 1.272 135 A CA 1.127 53.166 52.037 0.003 0.000 0.847 135 A CB -0.338 18.664 19.000 0.002 0.000 0.772 135 A HN 0.289 nan 8.150 nan 0.000 0.494 136 A N -2.368 120.454 122.820 0.003 0.000 2.680 136 A HA 0.539 4.859 4.320 -0.000 0.000 0.183 136 A C 0.867 178.451 177.584 -0.000 0.000 1.506 136 A CA 0.830 52.867 52.037 0.000 0.000 1.119 136 A CB -0.106 18.893 19.000 -0.000 0.000 1.424 136 A HN 2.105 nan 8.150 nan 0.000 0.540 137 G N -1.349 107.453 108.800 0.003 0.000 2.764 137 G HA2 0.628 4.588 3.960 -0.000 0.000 0.678 137 G HA3 0.628 4.588 3.960 -0.000 0.000 0.678 137 G C 0.365 175.270 174.900 0.009 0.000 1.341 137 G CA 0.374 45.477 45.100 0.004 0.000 0.836 137 G HN 2.471 nan 8.290 nan 0.000 0.632 138 G N -0.115 108.695 108.800 0.017 0.000 2.515 138 G HA2 0.486 4.446 3.960 -0.000 0.000 0.686 138 G HA3 0.486 4.446 3.960 -0.000 0.000 0.686 138 G C -0.644 174.279 174.900 0.038 0.000 1.274 138 G CA 0.150 45.269 45.100 0.032 0.000 0.874 138 G HN 1.538 nan 8.290 nan 0.000 0.631 139 R N 0.309 120.844 120.500 0.058 0.000 2.483 139 R HA 0.595 4.935 4.340 -0.000 0.000 0.303 139 R C -0.140 176.193 176.300 0.055 0.000 0.987 139 R CA -0.700 55.426 56.100 0.044 0.000 0.881 139 R CB 1.662 31.979 30.300 0.029 0.000 1.177 139 R HN 0.602 nan 8.270 nan 0.000 0.451 140 V N 4.935 124.873 119.914 0.040 0.000 2.637 140 V HA 0.188 4.308 4.120 -0.000 0.000 0.296 140 V C -0.147 175.951 176.094 0.007 0.000 1.046 140 V CA -0.107 62.220 62.300 0.045 0.000 1.066 140 V CB 1.527 33.371 31.823 0.034 0.000 0.968 140 V HN 0.465 nan 8.190 nan 0.000 0.483 141 V N 6.529 126.438 119.914 -0.008 0.000 2.443 141 V HA 0.469 4.589 4.120 -0.000 0.000 0.293 141 V C -0.318 175.759 176.094 -0.028 0.000 1.021 141 V CA -0.531 61.725 62.300 -0.073 0.000 0.848 141 V CB 1.517 33.189 31.823 -0.253 0.000 0.998 141 V HN 0.649 nan 8.190 nan 0.000 0.424 142 L N 4.749 125.962 121.223 -0.016 0.000 2.325 142 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 142 L C -2.240 174.630 176.870 -0.001 0.000 1.023 142 L CA -1.896 52.950 54.840 0.009 0.000 0.811 142 L CB 0.692 42.761 42.059 0.016 0.000 1.249 142 L HN 0.367 nan 8.230 nan 0.000 0.431 143 P HA 0.064 nan 4.420 nan 0.000 0.267 143 P C -0.367 176.936 177.300 0.005 0.000 1.201 143 P CA -0.151 62.954 63.100 0.008 0.000 0.775 143 P CB 0.511 32.224 31.700 0.021 0.000 0.854 144 E N 0.000 120.200 120.200 -0.000 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 144 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440