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 3kc4_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.405 56.400 0.008 0.000 0.976 9 E CB 0.000 29.705 29.700 0.008 0.000 0.812 10 L N 1.717 122.943 121.223 0.005 0.000 2.456 10 L HA 0.206 4.546 4.340 0.000 0.000 0.277 10 L C -0.118 176.754 176.870 0.003 0.000 1.124 10 L CA 0.048 54.890 54.840 0.003 0.000 0.880 10 L CB 0.290 42.351 42.059 0.002 0.000 1.192 10 L HN 0.493 nan 8.230 nan 0.000 0.463 11 Q N 2.962 122.764 119.800 0.003 0.000 2.293 11 Q HA 0.346 4.686 4.340 0.000 0.000 0.261 11 Q C -1.242 174.756 176.000 -0.003 0.000 0.960 11 Q CA -0.450 55.354 55.803 0.002 0.000 0.882 11 Q CB 1.615 30.356 28.738 0.004 0.000 1.275 11 Q HN 0.356 nan 8.270 nan 0.000 0.445 12 E N 2.706 122.903 120.200 -0.005 0.000 2.207 12 E HA 0.468 4.818 4.350 0.000 0.000 0.250 12 E C -1.485 175.108 176.600 -0.012 0.000 0.890 12 E CA -0.503 55.891 56.400 -0.009 0.000 0.749 12 E CB 1.293 30.989 29.700 -0.008 0.000 1.193 12 E HN 0.333 nan 8.360 nan 0.000 0.423 13 K N 2.584 122.972 120.400 -0.020 0.000 2.543 13 K HA 0.595 4.915 4.320 0.000 0.000 0.255 13 K C -1.816 174.759 176.600 -0.041 0.000 0.934 13 K CA -0.404 55.867 56.287 -0.026 0.000 0.810 13 K CB 1.010 33.496 32.500 -0.024 0.000 1.315 13 K HN 0.401 nan 8.250 nan 0.000 0.433 14 L N 4.845 126.041 121.223 -0.045 0.000 2.327 14 L HA 0.600 4.940 4.340 0.000 0.000 0.258 14 L C 0.093 176.923 176.870 -0.066 0.000 1.024 14 L CA -0.844 53.963 54.840 -0.055 0.000 0.825 14 L CB 1.858 43.895 42.059 -0.036 0.000 1.386 14 L HN 0.645 nan 8.230 nan 0.000 0.417 15 I N -0.478 120.042 120.570 -0.084 0.000 4.701 15 I HA 0.400 4.570 4.170 0.000 0.000 0.247 15 I C 0.663 176.752 176.117 -0.046 0.000 0.922 15 I CA -0.109 61.140 61.300 -0.085 0.000 2.200 15 I CB 0.262 38.170 38.000 -0.153 0.000 1.517 15 I HN 0.631 nan 8.210 nan 0.000 0.478 16 A N 0.683 123.484 122.820 -0.030 0.000 2.240 16 A HA 0.739 5.059 4.320 0.000 0.000 0.292 16 A C -0.679 176.926 177.584 0.034 0.000 1.121 16 A CA -0.341 51.707 52.037 0.017 0.000 0.851 16 A CB 1.528 20.564 19.000 0.061 0.000 1.167 16 A HN 0.266 nan 8.150 nan 0.000 0.503 17 V N 1.126 121.071 119.914 0.051 0.000 2.700 17 V HA 0.434 4.554 4.120 0.000 0.000 0.246 17 V C -1.918 174.223 176.094 0.079 0.000 1.817 17 V CA -0.013 62.336 62.300 0.082 0.000 0.832 17 V CB 1.645 33.526 31.823 0.096 0.000 1.340 17 V HN 1.792 nan 8.190 nan 0.000 0.479 18 N N 3.723 122.479 118.700 0.092 0.000 3.411 18 N HA 0.551 5.291 4.740 0.000 0.000 0.312 18 N C -1.555 173.809 175.510 -0.243 0.000 1.454 18 N CA -0.751 52.286 53.050 -0.022 0.000 0.863 18 N CB 1.427 39.886 38.487 -0.046 0.000 1.747 18 N HN 0.744 nan 8.380 nan 0.000 0.474 19 R N -0.725 119.516 120.500 -0.432 0.000 2.867 19 R HA 0.887 5.227 4.340 0.000 0.000 0.268 19 R C -0.278 175.856 176.300 -0.277 0.000 1.014 19 R CA -0.680 54.977 56.100 -0.739 0.000 0.946 19 R CB 0.645 30.099 30.300 -1.411 0.000 1.208 19 R HN 0.712 nan 8.270 nan 0.000 0.477 20 V N -3.434 116.408 119.914 -0.119 0.000 3.165 20 V HA 0.886 5.006 4.120 0.000 0.000 0.309 20 V C -0.996 175.123 176.094 0.042 0.000 1.267 20 V CA -0.842 61.440 62.300 -0.030 0.000 1.067 20 V CB 2.211 34.005 31.823 -0.048 0.000 1.082 20 V HN 0.842 nan 8.190 nan 0.000 0.451 21 S N -0.314 115.387 115.700 0.001 0.000 2.547 21 S HA 0.522 4.992 4.470 0.000 0.000 0.281 21 S C 0.145 174.724 174.600 -0.035 0.000 1.118 21 S CA -0.435 57.749 58.200 -0.026 0.000 0.947 21 S CB 1.958 65.142 63.200 -0.026 0.000 1.053 21 S HN 1.009 nan 8.310 nan 0.000 0.482 22 K N 1.471 121.840 120.400 -0.050 0.000 2.137 22 K HA 0.085 4.405 4.320 0.000 0.000 0.202 22 K C -0.596 175.978 176.600 -0.043 0.000 1.052 22 K CA 0.888 57.150 56.287 -0.042 0.000 0.961 22 K CB -0.056 32.418 32.500 -0.044 0.000 0.741 22 K HN 0.767 nan 8.250 nan 0.000 0.452 23 T N -0.144 114.376 114.554 -0.058 0.000 1.377 23 T HA -0.074 4.276 4.350 0.000 0.000 0.677 23 T C -0.226 174.447 174.700 -0.044 0.000 0.963 23 T CA 0.446 62.515 62.100 -0.052 0.000 3.590 23 T CB -0.642 68.205 68.868 -0.035 0.000 2.055 23 T HN 0.121 nan 8.240 nan 0.000 0.401 24 V N 2.903 122.787 119.914 -0.050 0.000 3.363 24 V HA 0.194 4.314 4.120 0.000 0.000 0.270 24 V C 1.072 177.143 176.094 -0.039 0.000 1.667 24 V CA 0.779 63.054 62.300 -0.042 0.000 1.034 24 V CB 0.547 32.343 31.823 -0.046 0.000 0.857 24 V HN 0.902 nan 8.190 nan 0.000 0.410 25 K N 0.283 120.656 120.400 -0.045 0.000 2.625 25 K HA 0.517 4.837 4.320 0.000 0.000 0.190 25 K C 0.906 177.483 176.600 -0.037 0.000 1.174 25 K CA 0.380 56.644 56.287 -0.039 0.000 1.103 25 K CB 1.084 33.558 32.500 -0.044 0.000 0.900 25 K HN 0.449 nan 8.250 nan 0.000 0.540 26 G N 0.692 109.471 108.800 -0.036 0.000 2.132 26 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 26 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 26 G C 0.733 175.606 174.900 -0.047 0.000 0.989 26 G CA -0.026 45.055 45.100 -0.032 0.000 0.676 26 G HN 0.510 nan 8.290 nan 0.000 0.522 27 G N -0.285 108.473 108.800 -0.069 0.000 2.712 27 G HA2 0.289 4.249 3.960 0.000 0.000 0.212 27 G HA3 0.289 4.249 3.960 0.000 0.000 0.212 27 G C 1.059 175.846 174.900 -0.188 0.000 1.142 27 G CA 0.570 45.604 45.100 -0.110 0.000 0.789 27 G HN 0.967 nan 8.290 nan 0.000 0.535 28 R N -0.551 119.848 120.500 -0.169 0.000 3.267 28 R HA -0.134 4.206 4.340 0.000 0.000 0.254 28 R C -0.393 175.524 176.300 -0.638 0.000 0.993 28 R CA 0.229 56.178 56.100 -0.253 0.000 0.670 28 R CB -2.795 27.415 30.300 -0.150 0.000 1.125 28 R HN 0.317 nan 8.270 nan 0.000 0.434 29 I N 2.205 122.565 120.570 -0.350 0.000 2.294 29 I HA 0.173 4.343 4.170 0.000 0.000 0.295 29 I C 0.714 176.716 176.117 -0.192 0.000 1.098 29 I CA -0.654 60.449 61.300 -0.328 0.000 1.277 29 I CB -0.440 37.464 38.000 -0.160 0.000 1.434 29 I HN -0.108 nan 8.210 nan 0.000 0.498 30 F N 3.727 123.631 119.950 -0.076 0.000 2.410 30 F HA 0.313 4.840 4.527 0.000 0.000 0.348 30 F C 0.948 176.674 175.800 -0.123 0.000 1.106 30 F CA -0.542 57.324 58.000 -0.223 0.000 1.163 30 F CB 0.672 39.447 39.000 -0.374 0.000 1.129 30 F HN 0.271 nan 8.300 nan 0.000 0.516 31 S N 3.703 119.417 115.700 0.024 0.000 2.498 31 S HA 0.527 4.997 4.470 0.000 0.000 0.317 31 S C -0.951 173.610 174.600 -0.065 0.000 1.090 31 S CA -0.576 57.664 58.200 0.068 0.000 1.089 31 S CB 0.315 63.535 63.200 0.034 0.000 0.997 31 S HN 0.278 nan 8.310 nan 0.000 0.470 32 F N 2.324 122.313 119.950 0.065 0.000 2.405 32 F HA 0.387 4.914 4.527 0.000 0.000 0.358 32 F C 1.105 176.920 175.800 0.025 0.000 1.151 32 F CA -0.267 57.745 58.000 0.020 0.000 1.161 32 F CB 0.276 39.272 39.000 -0.006 0.000 1.245 32 F HN 0.329 nan 8.300 nan 0.000 0.545 33 T N 2.062 116.699 114.554 0.137 0.000 2.924 33 T HA 0.936 5.286 4.350 0.000 0.000 0.291 33 T C -0.715 174.055 174.700 0.117 0.000 1.045 33 T CA -0.779 61.381 62.100 0.100 0.000 1.015 33 T CB 2.087 70.966 68.868 0.018 0.000 1.103 33 T HN 0.675 nan 8.240 nan 0.000 0.496 34 A N 1.243 124.162 122.820 0.165 0.000 2.549 34 A HA 0.682 5.002 4.320 0.000 0.000 0.291 34 A C -2.352 175.328 177.584 0.160 0.000 1.034 34 A CA -0.641 51.488 52.037 0.153 0.000 0.655 34 A CB 0.928 19.973 19.000 0.075 0.000 1.299 34 A HN 0.701 nan 8.150 nan 0.000 0.427 35 L N 0.928 122.136 121.223 -0.024 0.000 2.342 35 L HA 0.958 5.298 4.340 0.000 0.000 0.271 35 L C 0.319 177.021 176.870 -0.281 0.000 1.008 35 L CA 0.767 55.385 54.840 -0.370 0.000 0.818 35 L CB 2.078 43.777 42.059 -0.599 0.000 1.296 35 L HN 1.447 nan 8.230 nan 0.000 0.427 36 T N 0.988 115.343 114.554 -0.331 0.000 2.778 36 T HA 0.805 5.155 4.350 0.000 0.000 0.293 36 T C -1.161 173.411 174.700 -0.215 0.000 1.144 36 T CA -0.655 61.324 62.100 -0.201 0.000 1.010 36 T CB 1.257 70.062 68.868 -0.105 0.000 1.325 36 T HN 0.684 nan 8.240 nan 0.000 0.515 37 V N 0.324 120.165 119.914 -0.122 0.000 3.147 37 V HA 0.856 4.976 4.120 0.000 0.000 0.306 37 V C -1.034 175.035 176.094 -0.042 0.000 1.209 37 V CA -0.223 62.027 62.300 -0.083 0.000 1.023 37 V CB 2.060 33.831 31.823 -0.086 0.000 1.059 37 V HN 1.401 nan 8.190 nan 0.000 0.435 38 V N 1.494 121.396 119.914 -0.020 0.000 3.156 38 V HA 1.157 5.277 4.120 0.000 0.000 0.311 38 V C 0.004 176.095 176.094 -0.005 0.000 1.208 38 V CA 0.152 62.447 62.300 -0.009 0.000 1.063 38 V CB 1.311 33.134 31.823 0.000 0.000 1.098 38 V HN 1.534 nan 8.190 nan 0.000 0.452 39 G N -0.723 108.078 108.800 0.002 0.000 2.706 39 G HA2 0.638 4.598 3.960 0.000 0.000 0.307 39 G HA3 0.638 4.598 3.960 0.000 0.000 0.307 39 G C -1.210 173.699 174.900 0.015 0.000 1.307 39 G CA 0.276 45.380 45.100 0.006 0.000 0.790 39 G HN 0.648 nan 8.290 nan 0.000 0.503 40 D N -1.570 118.845 120.400 0.026 0.000 2.430 40 D HA 0.227 4.867 4.640 0.000 0.000 0.289 40 D C 1.519 177.849 176.300 0.050 0.000 1.215 40 D CA 1.089 55.107 54.000 0.029 0.000 0.838 40 D CB 1.182 41.996 40.800 0.023 0.000 1.290 40 D HN 1.469 nan 8.370 nan 0.000 0.521 41 G N 1.610 110.464 108.800 0.090 0.000 2.159 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 41 G C 0.832 175.827 174.900 0.158 0.000 0.977 41 G CA 0.596 45.804 45.100 0.180 0.000 0.652 41 G HN 0.315 nan 8.290 nan 0.000 0.531 42 N N -0.258 118.487 118.700 0.076 0.000 2.200 42 N HA 0.375 5.115 4.740 0.000 0.000 0.233 42 N C 0.884 176.402 175.510 0.014 0.000 1.236 42 N CA 1.143 54.218 53.050 0.042 0.000 0.845 42 N CB 1.469 39.973 38.487 0.028 0.000 1.257 42 N HN 1.656 nan 8.380 nan 0.000 0.472 43 G N 1.280 110.088 108.800 0.013 0.000 2.650 43 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 43 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 43 G C -0.312 174.591 174.900 0.005 0.000 1.205 43 G CA -0.216 44.883 45.100 -0.001 0.000 0.781 43 G HN 0.279 nan 8.290 nan 0.000 0.648 44 R N 0.152 120.654 120.500 0.004 0.000 2.425 44 R HA 0.279 4.619 4.340 0.000 0.000 0.299 44 R C 1.200 177.506 176.300 0.010 0.000 0.830 44 R CA 0.941 57.045 56.100 0.008 0.000 1.052 44 R CB 0.222 30.528 30.300 0.009 0.000 1.747 44 R HN 2.317 nan 8.270 nan 0.000 0.472 45 V N 0.555 120.473 119.914 0.007 0.000 5.908 45 V HA -0.186 3.934 4.120 0.000 0.000 0.169 45 V C 0.412 176.525 176.094 0.032 0.000 0.736 45 V CA 0.924 63.232 62.300 0.012 0.000 0.590 45 V CB -1.600 30.229 31.823 0.010 0.000 0.574 45 V HN 0.287 nan 8.190 nan 0.000 0.390 46 G N 3.332 112.147 108.800 0.025 0.000 2.553 46 G HA2 0.646 4.606 3.960 0.000 0.000 0.278 46 G HA3 0.646 4.606 3.960 0.000 0.000 0.278 46 G C -0.847 174.115 174.900 0.103 0.000 1.349 46 G CA -0.205 44.922 45.100 0.045 0.000 1.037 46 G HN 1.834 nan 8.290 nan 0.000 0.508 47 F N -1.325 118.575 119.950 -0.083 0.000 2.636 47 F HA 0.480 5.007 4.527 0.000 0.000 0.310 47 F C -0.212 175.526 175.800 -0.103 0.000 0.981 47 F CA -0.077 57.844 58.000 -0.132 0.000 1.080 47 F CB 0.739 39.658 39.000 -0.135 0.000 1.351 47 F HN 0.982 nan 8.300 nan 0.000 0.602 48 G N 3.240 112.020 108.800 -0.034 0.000 2.720 48 G HA2 0.550 4.510 3.960 0.000 0.000 0.295 48 G HA3 0.550 4.510 3.960 0.000 0.000 0.295 48 G C -2.725 172.142 174.900 -0.055 0.000 1.437 48 G CA -0.634 44.526 45.100 0.099 0.000 0.886 48 G HN 0.387 nan 8.290 nan 0.000 0.509 49 Y N 0.560 120.919 120.300 0.098 0.000 2.332 49 Y HA 0.567 5.117 4.550 0.000 0.000 0.326 49 Y C 0.634 176.567 175.900 0.054 0.000 0.978 49 Y CA -1.008 57.120 58.100 0.047 0.000 1.205 49 Y CB 2.352 40.889 38.460 0.127 0.000 1.131 49 Y HN 0.722 nan 8.280 nan 0.000 0.462 50 G N 4.566 113.495 108.800 0.215 0.000 2.800 50 G HA2 0.409 4.369 3.960 0.000 0.000 0.340 50 G HA3 0.409 4.369 3.960 0.000 0.000 0.340 50 G C -0.549 174.427 174.900 0.127 0.000 1.089 50 G CA -0.737 44.445 45.100 0.136 0.000 1.144 50 G HN 0.318 nan 8.290 nan 0.000 0.461 51 K N 0.831 121.292 120.400 0.102 0.000 2.295 51 K HA 0.642 4.962 4.320 0.000 0.000 0.270 51 K C 0.186 176.846 176.600 0.101 0.000 1.011 51 K CA 0.347 56.682 56.287 0.081 0.000 0.953 51 K CB 1.516 34.042 32.500 0.043 0.000 0.956 51 K HN 0.675 nan 8.250 nan 0.000 0.477 52 A N 1.972 124.875 122.820 0.139 0.000 2.547 52 A HA 0.221 4.541 4.320 0.000 0.000 0.300 52 A C 0.351 178.086 177.584 0.252 0.000 1.061 52 A CA -0.942 51.184 52.037 0.149 0.000 0.808 52 A CB 0.868 19.936 19.000 0.114 0.000 1.304 52 A HN 0.695 nan 8.150 nan 0.000 0.393 53 R N 1.862 122.503 120.500 0.235 0.000 2.241 53 R HA -0.113 4.227 4.340 0.000 0.000 0.224 53 R C 0.125 176.593 176.300 0.279 0.000 1.101 53 R CA 1.581 57.890 56.100 0.347 0.000 0.995 53 R CB -0.610 29.815 30.300 0.209 0.000 0.870 53 R HN 0.838 nan 8.270 nan 0.000 0.463 54 E N 0.190 120.427 120.200 0.061 0.000 2.202 54 E HA 0.300 4.650 4.350 0.000 0.000 0.272 54 E C 0.722 177.195 176.600 -0.211 0.000 0.951 54 E CA -0.762 55.519 56.400 -0.198 0.000 0.813 54 E CB 1.914 31.548 29.700 -0.110 0.000 1.151 54 E HN -0.192 nan 8.360 nan 0.000 0.398 55 V N 1.302 120.919 119.914 -0.494 0.000 2.343 55 V HA -0.124 3.996 4.120 0.000 0.000 0.247 55 V C -0.989 175.056 176.094 -0.082 0.000 1.051 55 V CA 1.304 63.453 62.300 -0.252 0.000 1.036 55 V CB -1.744 29.872 31.823 -0.346 0.000 0.654 55 V HN 0.667 nan 8.190 nan 0.000 0.451 56 P HA -0.100 nan 4.420 nan 0.000 0.214 56 P C 1.575 178.867 177.300 -0.013 0.000 1.162 56 P CA 2.127 65.200 63.100 -0.045 0.000 0.879 56 P CB -0.244 31.425 31.700 -0.051 0.000 0.786 57 A N -0.539 122.278 122.820 -0.006 0.000 2.248 57 A HA 0.102 4.422 4.320 0.000 0.000 0.210 57 A C 2.039 179.650 177.584 0.044 0.000 1.174 57 A CA 1.223 53.272 52.037 0.019 0.000 0.750 57 A CB -1.385 17.629 19.000 0.023 0.000 0.780 57 A HN 0.186 nan 8.150 nan 0.000 0.478 58 A N 0.053 122.907 122.820 0.056 0.000 2.067 58 A HA 0.135 4.455 4.320 0.000 0.000 0.217 58 A C 1.825 179.448 177.584 0.066 0.000 1.156 58 A CA 1.355 53.443 52.037 0.086 0.000 0.683 58 A CB -0.418 18.649 19.000 0.112 0.000 0.808 58 A HN 0.829 nan 8.150 nan 0.000 0.455 59 I N -4.634 115.959 120.570 0.038 0.000 4.338 59 I HA 0.071 4.241 4.170 0.000 0.000 0.315 59 I C 2.085 178.209 176.117 0.012 0.000 1.262 59 I CA 0.460 61.770 61.300 0.017 0.000 1.298 59 I CB -0.606 37.397 38.000 0.005 0.000 1.257 59 I HN 0.263 nan 8.210 nan 0.000 0.444 60 Q N 3.011 122.820 119.800 0.015 0.000 1.954 60 Q HA -0.303 4.037 4.340 0.000 0.000 0.215 60 Q C 2.004 178.017 176.000 0.022 0.000 1.026 60 Q CA 3.050 58.862 55.803 0.015 0.000 0.881 60 Q CB -0.127 28.620 28.738 0.016 0.000 0.977 60 Q HN 0.537 nan 8.270 nan 0.000 0.416 61 K N -0.434 119.987 120.400 0.035 0.000 2.209 61 K HA -0.096 4.224 4.320 0.000 0.000 0.204 61 K C 1.973 178.603 176.600 0.050 0.000 1.048 61 K CA 0.949 57.263 56.287 0.045 0.000 0.940 61 K CB -0.130 32.406 32.500 0.060 0.000 0.729 61 K HN 0.349 nan 8.250 nan 0.000 0.451 62 A N 0.791 123.637 122.820 0.043 0.000 2.066 62 A HA -0.086 4.234 4.320 0.000 0.000 0.218 62 A C 2.001 179.586 177.584 0.002 0.000 1.157 62 A CA 1.065 53.117 52.037 0.025 0.000 0.670 62 A CB -0.161 18.834 19.000 -0.009 0.000 0.804 62 A HN 0.231 nan 8.150 nan 0.000 0.453 63 M N -0.488 119.115 119.600 0.004 0.000 2.516 63 M HA 0.204 4.684 4.480 0.000 0.000 0.259 63 M C 1.333 177.638 176.300 0.009 0.000 1.146 63 M CA 0.926 56.224 55.300 -0.003 0.000 1.122 63 M CB -0.344 32.252 32.600 -0.007 0.000 1.341 63 M HN 0.439 nan 8.290 nan 0.000 0.478 64 E N 0.556 120.767 120.200 0.018 0.000 2.005 64 E HA -0.221 4.129 4.350 0.000 0.000 0.198 64 E C 1.698 178.314 176.600 0.028 0.000 1.010 64 E CA 1.783 58.196 56.400 0.022 0.000 0.825 64 E CB -0.223 29.493 29.700 0.027 0.000 0.769 64 E HN 0.477 nan 8.360 nan 0.000 0.456 65 K N 0.474 120.898 120.400 0.040 0.000 2.281 65 K HA -0.125 4.195 4.320 0.000 0.000 0.203 65 K C 1.980 178.613 176.600 0.056 0.000 1.046 65 K CA 0.854 57.173 56.287 0.054 0.000 0.938 65 K CB -0.091 32.456 32.500 0.080 0.000 0.737 65 K HN 0.106 nan 8.250 nan 0.000 0.458 66 A N 1.667 124.509 122.820 0.037 0.000 1.898 66 A HA -0.148 4.172 4.320 0.000 0.000 0.216 66 A C 1.953 179.553 177.584 0.027 0.000 1.181 66 A CA 1.124 53.178 52.037 0.028 0.000 0.620 66 A CB -0.302 18.692 19.000 -0.009 0.000 0.819 66 A HN 0.205 nan 8.150 nan 0.000 0.442 67 R N -0.363 120.148 120.500 0.019 0.000 2.241 67 R HA -0.035 4.305 4.340 0.000 0.000 0.224 67 R C 0.497 176.809 176.300 0.019 0.000 1.101 67 R CA 0.823 56.933 56.100 0.016 0.000 0.995 67 R CB -0.172 30.136 30.300 0.013 0.000 0.870 67 R HN 0.405 nan 8.270 nan 0.000 0.463 68 R N 1.298 121.814 120.500 0.026 0.000 4.518 68 R HA 0.171 4.511 4.340 0.000 0.000 0.243 68 R C -0.805 175.511 176.300 0.026 0.000 1.720 68 R CA -0.063 56.051 56.100 0.024 0.000 1.526 68 R CB -0.125 30.192 30.300 0.028 0.000 1.425 68 R HN 0.205 nan 8.270 nan 0.000 0.787 69 N N 0.042 118.756 118.700 0.023 0.000 3.020 69 N HA 0.481 5.221 4.740 0.000 0.000 0.248 69 N C -1.724 173.795 175.510 0.015 0.000 1.480 69 N CA -0.868 52.195 53.050 0.022 0.000 0.874 69 N CB 1.335 39.844 38.487 0.037 0.000 1.433 69 N HN -0.059 nan 8.380 nan 0.000 0.530 70 M N 1.041 120.648 119.600 0.012 0.000 2.520 70 M HA 0.541 5.021 4.480 0.000 0.000 0.280 70 M C -1.835 174.469 176.300 0.007 0.000 1.232 70 M CA -0.610 54.696 55.300 0.009 0.000 0.892 70 M CB 1.708 34.312 32.600 0.006 0.000 1.728 70 M HN 0.605 nan 8.290 nan 0.000 0.475 71 I N 3.321 123.894 120.570 0.005 0.000 2.754 71 I HA 0.195 4.365 4.170 0.000 0.000 0.285 71 I C -0.443 175.675 176.117 0.001 0.000 1.166 71 I CA 0.358 61.659 61.300 0.001 0.000 1.417 71 I CB 0.376 38.374 38.000 -0.003 0.000 1.382 71 I HN 0.690 nan 8.210 nan 0.000 0.588 72 N N 6.656 125.356 118.700 0.000 0.000 2.664 72 N HA 0.171 4.911 4.740 0.000 0.000 0.287 72 N C -1.143 174.368 175.510 0.002 0.000 1.869 72 N CA -0.139 52.912 53.050 0.001 0.000 0.832 72 N CB 1.530 40.017 38.487 0.001 0.000 1.293 72 N HN 0.274 nan 8.380 nan 0.000 0.498 73 V N 0.393 120.306 119.914 -0.001 0.000 2.555 73 V HA 0.827 4.947 4.120 0.000 0.000 0.302 73 V C -0.608 175.486 176.094 -0.001 0.000 1.038 73 V CA -0.648 61.651 62.300 -0.001 0.000 0.887 73 V CB 1.592 33.409 31.823 -0.010 0.000 0.991 73 V HN 0.393 nan 8.190 nan 0.000 0.434 74 A N 7.414 130.237 122.820 0.005 0.000 2.289 74 A HA 0.824 5.144 4.320 0.000 0.000 0.298 74 A C -0.853 176.728 177.584 -0.005 0.000 1.208 74 A CA -0.306 51.735 52.037 0.005 0.000 0.845 74 A CB 0.328 19.338 19.000 0.018 0.000 1.125 74 A HN 1.301 nan 8.150 nan 0.000 0.517 75 L N 0.516 121.727 121.223 -0.021 0.000 2.654 75 L HA 0.721 5.061 4.340 0.000 0.000 0.257 75 L C -0.772 176.063 176.870 -0.057 0.000 1.093 75 L CA -1.326 53.482 54.840 -0.053 0.000 0.903 75 L CB 0.720 42.748 42.059 -0.051 0.000 1.520 75 L HN 0.556 nan 8.230 nan 0.000 0.402 76 N N -0.399 118.248 118.700 -0.088 0.000 2.312 76 N HA 0.743 5.483 4.740 0.000 0.000 0.296 76 N C -1.060 174.418 175.510 -0.054 0.000 1.193 76 N CA -0.765 52.248 53.050 -0.062 0.000 0.773 76 N CB 1.036 39.483 38.487 -0.068 0.000 1.435 76 N HN 0.795 nan 8.380 nan 0.000 0.484 77 N N -0.539 118.143 118.700 -0.029 0.000 5.925 77 N HA -0.196 4.544 4.740 0.000 0.000 0.361 77 N C 0.768 176.273 175.510 -0.007 0.000 0.922 77 N CA 1.247 54.290 53.050 -0.013 0.000 1.177 77 N CB -0.830 37.653 38.487 -0.007 0.000 0.806 77 N HN 0.777 nan 8.380 nan 0.000 0.456 78 G N -1.345 107.463 108.800 0.013 0.000 2.712 78 G HA2 0.074 4.034 3.960 0.000 0.000 0.212 78 G HA3 0.074 4.034 3.960 0.000 0.000 0.212 78 G C 0.046 174.939 174.900 -0.011 0.000 1.142 78 G CA 1.056 46.166 45.100 0.016 0.000 0.789 78 G HN 0.509 nan 8.290 nan 0.000 0.535 79 T N 1.866 116.412 114.554 -0.014 0.000 2.801 79 T HA 0.372 4.722 4.350 0.000 0.000 0.306 79 T C -0.300 174.360 174.700 -0.066 0.000 1.020 79 T CA -0.574 61.497 62.100 -0.048 0.000 0.948 79 T CB 1.826 70.688 68.868 -0.010 0.000 0.962 79 T HN 0.088 nan 8.240 nan 0.000 0.465 80 L N 3.976 125.150 121.223 -0.081 0.000 2.559 80 L HA 0.063 4.403 4.340 0.000 0.000 0.282 80 L C 1.450 178.237 176.870 -0.138 0.000 1.232 80 L CA 0.667 55.447 54.840 -0.100 0.000 0.885 80 L CB 0.567 42.585 42.059 -0.069 0.000 1.131 80 L HN 0.524 nan 8.230 nan 0.000 0.498 81 Q N 3.187 122.823 119.800 -0.273 0.000 2.163 81 Q HA 0.015 4.355 4.340 0.000 0.000 0.198 81 Q C 0.154 175.947 176.000 -0.345 0.000 0.954 81 Q CA 1.521 57.056 55.803 -0.446 0.000 0.851 81 Q CB -0.064 28.102 28.738 -0.953 0.000 0.928 81 Q HN 0.842 nan 8.270 nan 0.000 0.459 82 H N 0.609 119.682 119.070 0.005 0.000 2.386 82 H HA 0.242 4.798 4.556 0.000 0.000 0.232 82 H C -2.277 173.059 175.328 0.014 0.000 1.416 82 H CA -2.157 53.899 56.048 0.013 0.000 1.285 82 H CB 0.502 30.274 29.762 0.017 0.000 1.625 82 H HN 0.044 nan 8.280 nan 0.000 0.521 83 P HA -0.040 nan 4.420 nan 0.000 0.262 83 P C -0.200 177.150 177.300 0.083 0.000 1.199 83 P CA 0.200 63.335 63.100 0.058 0.000 0.763 83 P CB 1.136 32.844 31.700 0.013 0.000 0.790 84 V N 0.853 120.822 119.914 0.092 0.000 2.888 84 V HA 0.489 4.609 4.120 0.000 0.000 0.309 84 V C 0.154 176.320 176.094 0.121 0.000 1.114 84 V CA -1.641 60.736 62.300 0.127 0.000 0.940 84 V CB 1.749 33.646 31.823 0.123 0.000 1.021 84 V HN 0.603 nan 8.190 nan 0.000 0.426 85 K N 2.420 122.926 120.400 0.177 0.000 2.584 85 K HA 0.315 4.635 4.320 0.000 0.000 0.277 85 K C 0.389 177.053 176.600 0.106 0.000 0.960 85 K CA 0.832 57.218 56.287 0.167 0.000 0.975 85 K CB -0.119 32.522 32.500 0.234 0.000 0.885 85 K HN 1.317 nan 8.250 nan 0.000 0.515 86 G N 0.044 108.903 108.800 0.097 0.000 3.107 86 G HA2 0.629 4.589 3.960 0.000 0.000 0.232 86 G HA3 0.629 4.589 3.960 0.000 0.000 0.232 86 G C -1.316 173.638 174.900 0.089 0.000 1.339 86 G CA -0.589 44.559 45.100 0.081 0.000 1.033 86 G HN 0.634 nan 8.290 nan 0.000 0.567 87 V N -1.436 118.536 119.914 0.096 0.000 3.279 87 V HA 0.760 4.880 4.120 0.000 0.000 0.296 87 V C -1.967 174.235 176.094 0.180 0.000 1.470 87 V CA -0.444 61.921 62.300 0.108 0.000 1.065 87 V CB 2.307 34.173 31.823 0.071 0.000 1.124 87 V HN 1.429 nan 8.190 nan 0.000 0.461 88 H N 1.718 120.815 119.070 0.046 0.000 2.877 88 H HA 0.298 4.854 4.556 0.000 0.000 0.273 88 H C -0.307 175.053 175.328 0.052 0.000 1.195 88 H CA 0.940 57.018 56.048 0.050 0.000 1.726 88 H CB 0.963 30.765 29.762 0.067 0.000 2.015 88 H HN 1.919 nan 8.280 nan 0.000 0.493 89 T N 0.932 115.382 114.554 -0.173 0.000 9.146 89 T HA -0.269 4.081 4.350 0.000 0.000 0.631 89 T C 1.423 176.125 174.700 0.004 0.000 1.221 89 T CA 1.944 63.991 62.100 -0.087 0.000 3.343 89 T CB -1.601 67.266 68.868 -0.002 0.000 2.456 89 T HN 1.446 nan 8.240 nan 0.000 0.348 90 G N 0.897 109.715 108.800 0.030 0.000 2.920 90 G HA2 0.379 4.339 3.960 0.000 0.000 0.208 90 G HA3 0.379 4.339 3.960 0.000 0.000 0.208 90 G C 0.405 175.332 174.900 0.045 0.000 1.159 90 G CA 0.507 45.623 45.100 0.027 0.000 0.784 90 G HN 1.051 nan 8.290 nan 0.000 0.535 91 S N 0.223 115.971 115.700 0.080 0.000 2.448 91 S HA 0.254 4.724 4.470 0.000 0.000 0.279 91 S C 1.278 175.925 174.600 0.077 0.000 1.195 91 S CA -0.635 57.620 58.200 0.091 0.000 1.051 91 S CB 2.000 65.273 63.200 0.122 0.000 0.948 91 S HN 0.465 nan 8.310 nan 0.000 0.493 92 R N 3.328 123.856 120.500 0.047 0.000 2.062 92 R HA -0.073 4.267 4.340 0.000 0.000 0.231 92 R C 0.764 177.110 176.300 0.075 0.000 1.136 92 R CA 1.628 57.734 56.100 0.010 0.000 0.948 92 R CB -0.417 29.817 30.300 -0.111 0.000 0.845 92 R HN 0.900 nan 8.270 nan 0.000 0.430 93 V N -1.387 118.609 119.914 0.138 0.000 5.767 93 V HA -0.217 3.903 4.120 0.000 0.000 0.311 93 V C -0.200 176.030 176.094 0.226 0.000 0.532 93 V CA 0.655 63.062 62.300 0.178 0.000 0.659 93 V CB -2.877 29.022 31.823 0.127 0.000 0.353 93 V HN 0.257 nan 8.190 nan 0.000 1.082 94 F N 2.803 122.816 119.950 0.105 0.000 2.572 94 F HA 0.703 5.230 4.527 0.000 0.000 0.370 94 F C 0.488 176.366 175.800 0.129 0.000 1.103 94 F CA -0.811 57.251 58.000 0.103 0.000 1.286 94 F CB 0.838 39.899 39.000 0.102 0.000 1.105 94 F HN 0.483 nan 8.300 nan 0.000 0.583 95 M N 5.909 125.467 119.600 -0.070 0.000 2.395 95 M HA 0.296 4.776 4.480 0.000 0.000 0.307 95 M C -0.353 175.711 176.300 -0.393 0.000 1.091 95 M CA -0.882 54.277 55.300 -0.235 0.000 0.919 95 M CB 2.183 34.771 32.600 -0.020 0.000 1.662 95 M HN 0.472 nan 8.290 nan 0.000 0.440 96 Q N 3.108 122.660 119.800 -0.413 0.000 2.471 96 Q HA 0.456 4.796 4.340 0.000 0.000 0.223 96 Q C -2.273 173.696 176.000 -0.051 0.000 1.045 96 Q CA -1.158 54.514 55.803 -0.219 0.000 0.956 96 Q CB 0.411 29.040 28.738 -0.182 0.000 1.249 96 Q HN 0.355 nan 8.270 nan 0.000 0.549 97 P HA 0.369 nan 4.420 nan 0.000 0.317 97 P C -1.460 175.865 177.300 0.041 0.000 1.307 97 P CA -0.475 62.664 63.100 0.065 0.000 0.749 97 P CB 0.782 32.546 31.700 0.107 0.000 1.377 98 A N -0.518 122.341 122.820 0.065 0.000 2.365 98 A HA 0.532 4.852 4.320 0.000 0.000 0.318 98 A C 0.601 178.214 177.584 0.049 0.000 1.091 98 A CA -0.376 51.679 52.037 0.030 0.000 0.763 98 A CB 0.748 19.744 19.000 -0.006 0.000 1.248 98 A HN 0.347 nan 8.150 nan 0.000 0.442 99 S N 1.009 116.727 115.700 0.030 0.000 2.540 99 S HA 0.150 4.620 4.470 0.000 0.000 0.218 99 S C -0.139 174.471 174.600 0.017 0.000 0.977 99 S CA 0.067 58.287 58.200 0.032 0.000 0.918 99 S CB 0.020 63.236 63.200 0.026 0.000 0.806 99 S HN 0.728 nan 8.310 nan 0.000 0.496 100 E N 0.650 120.852 120.200 0.005 0.000 2.513 100 E HA -0.143 4.207 4.350 0.000 0.000 0.257 100 E C 0.527 177.131 176.600 0.006 0.000 1.098 100 E CA 0.710 57.110 56.400 0.001 0.000 0.752 100 E CB -2.080 27.618 29.700 -0.004 0.000 1.324 100 E HN 0.580 nan 8.360 nan 0.000 0.403 101 G N -0.028 108.776 108.800 0.007 0.000 2.546 101 G HA2 0.265 4.225 3.960 0.000 0.000 0.239 101 G HA3 0.265 4.225 3.960 0.000 0.000 0.239 101 G C -0.019 174.885 174.900 0.006 0.000 1.476 101 G CA -0.018 45.086 45.100 0.007 0.000 1.064 101 G HN 0.090 nan 8.290 nan 0.000 0.561 102 T N 1.352 115.908 114.554 0.004 0.000 2.759 102 T HA 0.389 4.739 4.350 0.000 0.000 0.273 102 T C 1.398 176.101 174.700 0.004 0.000 0.938 102 T CA 0.770 62.873 62.100 0.003 0.000 1.197 102 T CB -0.390 68.479 68.868 0.001 0.000 0.887 102 T HN 1.300 nan 8.240 nan 0.000 0.540 103 G N 3.875 112.681 108.800 0.010 0.000 2.660 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.338 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.338 103 G C 0.028 174.934 174.900 0.011 0.000 1.336 103 G CA 0.639 45.749 45.100 0.017 0.000 0.990 103 G HN 0.830 nan 8.290 nan 0.000 0.537 104 I N 0.504 121.080 120.570 0.009 0.000 2.530 104 I HA 0.613 4.783 4.170 0.000 0.000 0.297 104 I C 0.907 177.017 176.117 -0.011 0.000 1.011 104 I CA -0.927 60.369 61.300 -0.006 0.000 1.107 104 I CB 1.795 39.790 38.000 -0.010 0.000 1.285 104 I HN 0.679 nan 8.210 nan 0.000 0.436 105 I N 4.369 124.926 120.570 -0.022 0.000 4.070 105 I HA 0.589 4.759 4.170 0.000 0.000 0.328 105 I C 0.683 176.781 176.117 -0.033 0.000 1.298 105 I CA 0.187 61.472 61.300 -0.025 0.000 1.173 105 I CB -0.564 37.420 38.000 -0.027 0.000 1.051 105 I HN 0.479 nan 8.210 nan 0.000 0.409 106 A N 1.384 124.180 122.820 -0.040 0.000 2.277 106 A HA 0.749 5.069 4.320 0.000 0.000 0.318 106 A C 1.114 178.673 177.584 -0.041 0.000 1.339 106 A CA -0.118 51.889 52.037 -0.050 0.000 0.875 106 A CB 0.096 19.054 19.000 -0.069 0.000 1.158 106 A HN 0.342 nan 8.150 nan 0.000 0.514 107 G N 1.976 110.754 108.800 -0.037 0.000 2.920 107 G HA2 0.334 4.294 3.960 0.000 0.000 0.208 107 G HA3 0.334 4.294 3.960 0.000 0.000 0.208 107 G C 0.771 175.652 174.900 -0.031 0.000 1.159 107 G CA 0.744 45.827 45.100 -0.029 0.000 0.784 107 G HN 0.964 nan 8.290 nan 0.000 0.535 108 G N -0.110 108.665 108.800 -0.041 0.000 2.514 108 G HA2 0.384 4.344 3.960 0.000 0.000 0.245 108 G HA3 0.384 4.344 3.960 0.000 0.000 0.245 108 G C 1.626 176.505 174.900 -0.035 0.000 1.488 108 G CA 0.471 45.546 45.100 -0.041 0.000 1.063 108 G HN 0.358 nan 8.290 nan 0.000 0.557 109 A N -0.114 122.686 122.820 -0.032 0.000 1.940 109 A HA -0.178 4.143 4.320 0.000 0.000 0.221 109 A C 2.180 179.750 177.584 -0.023 0.000 1.190 109 A CA 2.922 54.946 52.037 -0.022 0.000 0.647 109 A CB -0.642 18.350 19.000 -0.013 0.000 0.821 109 A HN 0.773 nan 8.150 nan 0.000 0.457 110 M N -0.384 119.198 119.600 -0.030 0.000 2.793 110 M HA 0.110 4.591 4.480 0.000 0.000 0.215 110 M C 1.088 177.367 176.300 -0.035 0.000 1.087 110 M CA 1.237 56.517 55.300 -0.033 0.000 1.033 110 M CB -1.457 31.116 32.600 -0.044 0.000 1.760 110 M HN 0.517 nan 8.290 nan 0.000 0.514 111 R N 0.597 121.079 120.500 -0.029 0.000 2.075 111 R HA 0.221 4.562 4.340 0.000 0.000 0.220 111 R C 2.021 178.309 176.300 -0.021 0.000 1.118 111 R CA 1.300 57.385 56.100 -0.024 0.000 0.986 111 R CB -0.073 30.215 30.300 -0.020 0.000 0.884 111 R HN 0.437 nan 8.270 nan 0.000 0.439 112 A N 0.441 123.248 122.820 -0.021 0.000 1.901 112 A HA 0.036 4.356 4.320 0.000 0.000 0.210 112 A C 2.091 179.662 177.584 -0.023 0.000 1.208 112 A CA 0.814 52.840 52.037 -0.017 0.000 0.644 112 A CB -0.403 18.585 19.000 -0.019 0.000 0.863 112 A HN 0.256 nan 8.150 nan 0.000 0.454 113 V N -2.284 117.612 119.914 -0.031 0.000 2.626 113 V HA -0.021 4.099 4.120 0.000 0.000 0.252 113 V C 1.552 177.619 176.094 -0.044 0.000 1.067 113 V CA 1.417 63.694 62.300 -0.037 0.000 1.081 113 V CB -0.832 30.966 31.823 -0.041 0.000 0.686 113 V HN 0.278 nan 8.190 nan 0.000 0.468 114 L N 0.664 121.859 121.223 -0.047 0.000 2.998 114 L HA 0.426 4.766 4.340 0.000 0.000 0.234 114 L C 0.993 177.808 176.870 -0.092 0.000 1.350 114 L CA 0.762 55.563 54.840 -0.066 0.000 1.202 114 L CB -0.735 41.291 42.059 -0.055 0.000 1.583 114 L HN 0.513 nan 8.230 nan 0.000 0.456 115 E N -1.895 118.246 120.200 -0.098 0.000 3.706 115 E HA -0.034 4.316 4.350 0.000 0.000 0.266 115 E C 1.616 178.158 176.600 -0.098 0.000 1.251 115 E CA 0.827 57.169 56.400 -0.097 0.000 1.870 115 E CB 0.101 29.816 29.700 0.025 0.000 1.842 115 E HN 0.095 nan 8.360 nan 0.000 0.862 116 V N 0.572 120.481 119.914 -0.008 0.000 2.439 116 V HA -0.122 3.998 4.120 0.000 0.000 0.253 116 V C 1.813 177.901 176.094 -0.010 0.000 1.074 116 V CA 1.958 64.271 62.300 0.021 0.000 1.076 116 V CB -1.142 30.686 31.823 0.007 0.000 0.664 116 V HN 0.313 nan 8.190 nan 0.000 0.461 117 A N 0.195 122.976 122.820 -0.065 0.000 2.236 117 A HA 0.459 4.779 4.320 0.000 0.000 0.214 117 A C 1.993 179.512 177.584 -0.107 0.000 1.287 117 A CA 0.928 52.924 52.037 -0.069 0.000 0.909 117 A CB -1.493 17.465 19.000 -0.069 0.000 0.839 117 A HN 1.910 nan 8.150 nan 0.000 0.486 118 G N -1.629 107.091 108.800 -0.134 0.000 2.179 118 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 118 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 118 G C 0.371 175.019 174.900 -0.421 0.000 0.977 118 G CA 0.583 45.619 45.100 -0.106 0.000 0.641 118 G HN 1.852 nan 8.290 nan 0.000 0.533 119 V N -2.994 116.508 119.914 -0.686 0.000 2.435 119 V HA 0.912 5.033 4.120 0.000 0.000 0.290 119 V C 0.601 176.243 176.094 -0.753 0.000 1.030 119 V CA -0.419 61.577 62.300 -0.506 0.000 0.881 119 V CB 1.584 33.258 31.823 -0.248 0.000 0.983 119 V HN 0.299 nan 8.190 nan 0.000 0.445 120 H N 3.192 122.250 119.070 -0.020 0.000 3.780 120 H HA 0.238 4.794 4.556 0.000 0.000 0.266 120 H C 0.101 175.418 175.328 -0.018 0.000 1.144 120 H CA 0.313 56.350 56.048 -0.019 0.000 1.176 120 H CB 0.379 30.131 29.762 -0.017 0.000 1.690 120 H HN 0.770 nan 8.280 nan 0.000 0.835 121 N N 0.441 119.174 118.700 0.056 0.000 2.081 121 N HA 0.069 4.809 4.740 0.000 0.000 0.230 121 N C 0.090 175.600 175.510 -0.001 0.000 1.351 121 N CA 0.032 53.100 53.050 0.030 0.000 0.840 121 N CB 2.294 40.799 38.487 0.030 0.000 1.189 121 N HN -0.037 nan 8.380 nan 0.000 0.503 122 V N 0.037 119.937 119.914 -0.024 0.000 3.061 122 V HA 0.039 4.159 4.120 0.000 0.000 0.306 122 V C 0.886 176.964 176.094 -0.026 0.000 1.118 122 V CA 0.299 62.578 62.300 -0.034 0.000 1.231 122 V CB 0.561 32.350 31.823 -0.056 0.000 0.956 122 V HN 0.128 nan 8.190 nan 0.000 0.499 123 L N 2.438 123.646 121.223 -0.024 0.000 3.168 123 L HA 0.508 4.848 4.340 0.000 0.000 0.277 123 L C 1.286 178.127 176.870 -0.047 0.000 1.245 123 L CA 0.121 54.944 54.840 -0.027 0.000 1.035 123 L CB -0.048 42.003 42.059 -0.014 0.000 1.399 123 L HN 0.936 nan 8.230 nan 0.000 0.580 124 A N 1.615 124.402 122.820 -0.055 0.000 2.339 124 A HA 0.328 4.648 4.320 0.000 0.000 0.272 124 A C 0.419 177.935 177.584 -0.113 0.000 1.182 124 A CA 0.494 52.481 52.037 -0.083 0.000 0.819 124 A CB 0.360 19.322 19.000 -0.063 0.000 1.115 124 A HN 0.465 nan 8.150 nan 0.000 0.512 125 K N -2.457 117.853 120.400 -0.150 0.000 2.428 125 K HA 0.775 5.095 4.320 0.000 0.000 0.279 125 K C -0.779 175.758 176.600 -0.106 0.000 1.041 125 K CA -0.398 55.801 56.287 -0.146 0.000 0.887 125 K CB 1.407 33.782 32.500 -0.207 0.000 1.535 125 K HN 1.210 nan 8.250 nan 0.000 0.417 126 A N -0.628 122.151 122.820 -0.068 0.000 2.437 126 A HA 0.740 5.060 4.320 0.000 0.000 0.292 126 A C -1.389 176.231 177.584 0.061 0.000 1.173 126 A CA -0.409 51.636 52.037 0.013 0.000 0.785 126 A CB 0.993 20.007 19.000 0.023 0.000 1.351 126 A HN 0.784 nan 8.150 nan 0.000 0.431 127 Y N -0.360 119.952 120.300 0.020 0.000 2.531 127 Y HA 0.496 5.046 4.550 0.000 0.000 0.096 127 Y C 0.982 176.916 175.900 0.057 0.000 0.947 127 Y CA 0.897 59.030 58.100 0.054 0.000 1.822 127 Y CB -0.122 38.418 38.460 0.135 0.000 1.139 127 Y HN 1.992 nan 8.280 nan 0.000 0.205 128 G N 0.812 109.846 108.800 0.389 0.000 2.814 128 G HA2 -0.049 3.911 3.960 0.000 0.000 0.677 128 G HA3 -0.049 3.911 3.960 0.000 0.000 0.677 128 G C -0.598 174.418 174.900 0.194 0.000 1.429 128 G CA -0.223 45.003 45.100 0.209 0.000 0.868 128 G HN 1.112 nan 8.290 nan 0.000 0.553 129 S N -0.549 115.225 115.700 0.123 0.000 2.513 129 S HA 0.594 5.064 4.470 0.000 0.000 0.276 129 S C 0.520 175.175 174.600 0.093 0.000 1.254 129 S CA 0.338 58.599 58.200 0.100 0.000 1.053 129 S CB 1.501 64.744 63.200 0.072 0.000 0.958 129 S HN 1.374 nan 8.310 nan 0.000 0.491 130 T N 3.699 118.302 114.554 0.080 0.000 2.734 130 T HA 0.170 4.520 4.350 0.000 0.000 0.269 130 T C 0.185 174.919 174.700 0.057 0.000 0.964 130 T CA 0.461 62.598 62.100 0.062 0.000 1.226 130 T CB -1.246 67.651 68.868 0.049 0.000 0.910 130 T HN 0.839 nan 8.240 nan 0.000 0.534 131 N N 3.656 122.392 118.700 0.060 0.000 3.771 131 N HA 0.177 4.917 4.740 0.000 0.000 0.143 131 N C -2.612 172.938 175.510 0.067 0.000 1.391 131 N CA -0.779 52.310 53.050 0.065 0.000 1.233 131 N CB 0.742 39.276 38.487 0.078 0.000 1.721 131 N HN 0.097 nan 8.380 nan 0.000 0.698 132 P HA -0.072 nan 4.420 nan 0.000 0.218 132 P C 1.511 178.827 177.300 0.028 0.000 1.148 132 P CA 0.910 64.031 63.100 0.035 0.000 0.822 132 P CB -0.024 31.687 31.700 0.019 0.000 0.784 133 I N -3.928 116.669 120.570 0.045 0.000 2.502 133 I HA -0.180 3.990 4.170 0.000 0.000 0.258 133 I C 0.940 177.080 176.117 0.038 0.000 1.172 133 I CA 1.896 63.224 61.300 0.048 0.000 1.430 133 I CB -0.637 37.454 38.000 0.152 0.000 1.086 133 I HN -0.098 nan 8.210 nan 0.000 0.440 134 N N -0.076 118.669 118.700 0.074 0.000 2.159 134 N HA 0.181 4.921 4.740 0.000 0.000 0.217 134 N C 1.536 177.100 175.510 0.089 0.000 1.223 134 N CA 0.205 53.306 53.050 0.084 0.000 0.896 134 N CB 0.980 39.628 38.487 0.268 0.000 1.064 134 N HN 0.217 nan 8.380 nan 0.000 0.518 135 V N 1.333 121.290 119.914 0.071 0.000 2.407 135 V HA -0.172 3.948 4.120 0.000 0.000 0.248 135 V C 2.435 178.555 176.094 0.044 0.000 1.055 135 V CA 1.610 63.950 62.300 0.067 0.000 1.049 135 V CB -0.675 31.184 31.823 0.060 0.000 0.662 135 V HN 0.222 nan 8.190 nan 0.000 0.455 136 V N -1.150 118.771 119.914 0.012 0.000 2.867 136 V HA -0.117 4.003 4.120 0.000 0.000 0.260 136 V C 1.978 178.073 176.094 0.002 0.000 1.099 136 V CA 1.289 63.582 62.300 -0.011 0.000 1.122 136 V CB -1.061 30.729 31.823 -0.056 0.000 0.708 136 V HN 0.435 nan 8.190 nan 0.000 0.490 137 R N 1.160 121.667 120.500 0.011 0.000 2.386 137 R HA 0.304 4.644 4.340 0.000 0.000 0.216 137 R C 1.536 177.871 176.300 0.058 0.000 1.119 137 R CA 0.804 56.921 56.100 0.027 0.000 1.158 137 R CB -0.736 29.583 30.300 0.031 0.000 1.057 137 R HN 0.654 nan 8.270 nan 0.000 0.489 138 A N -0.197 122.654 122.820 0.053 0.000 2.307 138 A HA 0.096 4.417 4.320 0.000 0.000 0.218 138 A C 1.072 178.679 177.584 0.038 0.000 1.228 138 A CA 0.372 52.444 52.037 0.058 0.000 0.857 138 A CB 0.385 19.421 19.000 0.059 0.000 0.897 138 A HN 0.189 nan 8.150 nan 0.000 0.495 139 T N -1.677 112.893 114.554 0.028 0.000 3.100 139 T HA 0.239 4.589 4.350 0.000 0.000 0.255 139 T C 1.089 175.802 174.700 0.023 0.000 0.893 139 T CA 0.125 62.234 62.100 0.015 0.000 0.882 139 T CB -0.072 68.796 68.868 -0.000 0.000 1.266 139 T HN 0.264 nan 8.240 nan 0.000 0.528 140 I N 1.296 121.885 120.570 0.032 0.000 3.956 140 I HA 0.249 4.419 4.170 0.000 0.000 0.333 140 I C 0.095 176.231 176.117 0.032 0.000 1.302 140 I CA 0.645 61.972 61.300 0.046 0.000 1.122 140 I CB 0.272 38.324 38.000 0.086 0.000 1.013 140 I HN 0.086 nan 8.210 nan 0.000 0.405 141 D N -0.594 119.830 120.400 0.039 0.000 2.583 141 D HA 0.115 4.755 4.640 0.000 0.000 0.282 141 D C 1.342 177.670 176.300 0.046 0.000 1.485 141 D CA 0.128 54.155 54.000 0.045 0.000 0.834 141 D CB 0.739 41.581 40.800 0.070 0.000 1.258 141 D HN 0.136 nan 8.370 nan 0.000 0.470 142 G N -0.059 108.766 108.800 0.042 0.000 2.944 142 G HA2 0.136 4.096 3.960 0.000 0.000 0.220 142 G HA3 0.136 4.096 3.960 0.000 0.000 0.220 142 G C 1.042 175.964 174.900 0.037 0.000 1.100 142 G CA -0.082 45.046 45.100 0.047 0.000 0.780 142 G HN 0.187 nan 8.290 nan 0.000 0.539 143 L N 0.209 121.447 121.223 0.025 0.000 2.592 143 L HA 0.283 4.623 4.340 0.000 0.000 0.227 143 L C 1.352 178.233 176.870 0.018 0.000 1.127 143 L CA 0.329 55.178 54.840 0.016 0.000 0.884 143 L CB 0.504 42.566 42.059 0.006 0.000 1.065 143 L HN 0.033 nan 8.230 nan 0.000 0.457 144 E N -0.259 119.955 120.200 0.023 0.000 2.548 144 E HA 0.182 4.532 4.350 0.000 0.000 0.206 144 E C -0.504 176.113 176.600 0.028 0.000 1.005 144 E CA 0.029 56.442 56.400 0.021 0.000 0.951 144 E CB 0.411 30.121 29.700 0.017 0.000 1.035 144 E HN 0.177 nan 8.360 nan 0.000 0.470 145 N N 1.830 120.552 118.700 0.037 0.000 2.461 145 N HA 0.417 5.157 4.740 0.000 0.000 0.284 145 N C -0.651 174.895 175.510 0.059 0.000 1.049 145 N CA -0.223 52.855 53.050 0.045 0.000 0.889 145 N CB 1.630 40.147 38.487 0.050 0.000 1.365 145 N HN -0.021 nan 8.380 nan 0.000 0.499 146 M N -0.050 119.590 119.600 0.068 0.000 3.012 146 M HA 0.392 4.872 4.480 0.000 0.000 0.272 146 M C -1.378 174.984 176.300 0.104 0.000 1.187 146 M CA -0.717 54.646 55.300 0.105 0.000 0.813 146 M CB 1.101 33.762 32.600 0.103 0.000 1.626 146 M HN -0.047 nan 8.290 nan 0.000 0.507 147 N N 0.475 119.269 118.700 0.156 0.000 2.338 147 N HA 0.217 4.957 4.740 0.000 0.000 0.251 147 N C -0.797 174.895 175.510 0.303 0.000 1.199 147 N CA 0.022 53.135 53.050 0.106 0.000 0.879 147 N CB 0.980 39.429 38.487 -0.064 0.000 1.159 147 N HN 0.606 nan 8.380 nan 0.000 0.514 148 S N 2.475 118.388 115.700 0.354 0.000 2.430 148 S HA 0.351 4.821 4.470 0.000 0.000 0.289 148 S C -2.346 172.318 174.600 0.106 0.000 1.143 148 S CA -1.317 57.034 58.200 0.252 0.000 1.067 148 S CB 0.520 63.695 63.200 -0.041 0.000 0.964 148 S HN 0.080 nan 8.310 nan 0.000 0.485 149 P HA 0.139 nan 4.420 nan 0.000 0.271 149 P C 0.099 177.417 177.300 0.030 0.000 1.233 149 P CA -0.093 63.041 63.100 0.057 0.000 0.789 149 P CB 0.477 32.209 31.700 0.054 0.000 0.951 150 E N 0.803 121.017 120.200 0.025 0.000 2.431 150 E HA 0.166 4.516 4.350 0.000 0.000 0.200 150 E C 0.643 177.252 176.600 0.014 0.000 0.995 150 E CA 0.141 56.550 56.400 0.016 0.000 0.915 150 E CB 0.100 29.808 29.700 0.014 0.000 0.930 150 E HN 0.399 nan 8.360 nan 0.000 0.496 151 M N -1.405 118.205 119.600 0.017 0.000 3.022 151 M HA 0.053 4.534 4.480 0.000 0.000 0.229 151 M C -0.093 176.217 176.300 0.016 0.000 0.782 151 M CA -0.532 54.777 55.300 0.015 0.000 0.840 151 M CB 1.224 33.831 32.600 0.011 0.000 1.592 151 M HN -0.170 nan 8.290 nan 0.000 0.593 152 V N 2.196 122.119 119.914 0.015 0.000 2.469 152 V HA -0.148 3.972 4.120 0.000 0.000 0.251 152 V C 2.243 178.344 176.094 0.012 0.000 1.064 152 V CA 3.282 65.591 62.300 0.014 0.000 1.066 152 V CB -0.407 31.424 31.823 0.013 0.000 0.667 152 V HN 1.003 nan 8.190 nan 0.000 0.461 153 A N -0.289 122.537 122.820 0.010 0.000 2.015 153 A HA 0.174 4.494 4.320 0.000 0.000 0.219 153 A C 2.138 179.727 177.584 0.009 0.000 1.163 153 A CA 1.461 53.503 52.037 0.008 0.000 0.646 153 A CB -0.666 18.338 19.000 0.007 0.000 0.806 153 A HN 0.939 nan 8.150 nan 0.000 0.448 154 A N -1.384 121.442 122.820 0.010 0.000 2.327 154 A HA 0.255 4.575 4.320 0.000 0.000 0.228 154 A C 1.460 179.051 177.584 0.011 0.000 1.275 154 A CA 0.421 52.464 52.037 0.010 0.000 0.875 154 A CB -0.044 18.963 19.000 0.012 0.000 0.925 154 A HN 0.266 nan 8.150 nan 0.000 0.493 155 K N -1.027 119.379 120.400 0.011 0.000 2.511 155 K HA 0.205 4.525 4.320 0.000 0.000 0.209 155 K C 1.225 177.830 176.600 0.008 0.000 1.301 155 K CA 0.252 56.545 56.287 0.010 0.000 0.967 155 K CB 0.455 32.963 32.500 0.013 0.000 1.109 155 K HN 0.447 nan 8.250 nan 0.000 0.561 156 R N -0.404 120.100 120.500 0.008 0.000 2.344 156 R HA 0.177 4.517 4.340 0.000 0.000 0.209 156 R C 1.646 177.949 176.300 0.005 0.000 0.886 156 R CA 0.671 56.775 56.100 0.006 0.000 1.040 156 R CB 0.841 31.145 30.300 0.006 0.000 1.114 156 R HN 0.100 nan 8.270 nan 0.000 0.547 157 G N 0.502 109.305 108.800 0.006 0.000 2.759 157 G HA2 0.150 4.110 3.960 0.000 0.000 0.208 157 G HA3 0.150 4.110 3.960 0.000 0.000 0.208 157 G C 0.341 175.244 174.900 0.005 0.000 1.076 157 G CA -0.074 45.029 45.100 0.005 0.000 0.789 157 G HN -0.027 nan 8.290 nan 0.000 0.546 158 K N 0.000 120.404 120.400 0.006 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.291 56.287 0.006 0.000 0.838 158 K CB 0.000 32.504 32.500 0.007 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543