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 3l1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE DMKALQKELE QFAKLLKQKR ITLGYTQADV GLTLGVLFGK VFSQTTISRF DATA SEQUENCE EALQLSLKNM SKLRPLLEKW VEEADNNENL QEISKSXXXV QARKRKRTSI DATA SEQUENCE ENRVRWSLET MFLKSPKPSL QQITHIANQL GLEKDVVRVW FSNRRQKGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 M N 0.206 119.802 119.600 -0.007 0.000 2.144 2 M HA 0.302 4.781 4.480 -0.000 0.000 0.260 2 M C 2.458 178.752 176.300 -0.010 0.000 1.067 2 M CA 3.408 58.703 55.300 -0.008 0.000 1.095 2 M CB -1.748 30.847 32.600 -0.008 0.000 1.365 2 M HN 1.588 nan 8.290 nan 0.000 0.406 3 K N -0.192 120.202 120.400 -0.009 0.000 2.400 3 K HA 0.641 4.961 4.320 -0.000 0.000 0.194 3 K C 2.218 178.813 176.600 -0.008 0.000 1.033 3 K CA 1.360 57.641 56.287 -0.010 0.000 1.021 3 K CB -1.220 31.275 32.500 -0.009 0.000 0.808 3 K HN 1.084 nan 8.250 nan 0.000 0.505 4 A N 0.739 123.555 122.820 -0.006 0.000 2.066 4 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 4 A C 2.699 180.281 177.584 -0.004 0.000 1.157 4 A CA 1.586 53.621 52.037 -0.004 0.000 0.670 4 A CB -0.725 18.273 19.000 -0.003 0.000 0.804 4 A HN 0.868 nan 8.150 nan 0.000 0.453 5 L N -1.366 119.853 121.223 -0.007 0.000 1.988 5 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 5 L C 2.929 179.794 176.870 -0.008 0.000 1.071 5 L CA 2.741 57.577 54.840 -0.007 0.000 0.744 5 L CB -2.228 39.825 42.059 -0.011 0.000 0.893 5 L HN 0.650 nan 8.230 nan 0.000 0.433 6 Q N 0.017 119.808 119.800 -0.015 0.000 2.248 6 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 6 Q C 2.454 178.445 176.000 -0.015 0.000 0.984 6 Q CA 3.789 59.579 55.803 -0.022 0.000 0.875 6 Q CB -1.497 27.226 28.738 -0.026 0.000 0.910 6 Q HN 1.017 nan 8.270 nan 0.000 0.433 7 K N 0.928 121.324 120.400 -0.006 0.000 2.057 7 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 7 K C 1.889 178.498 176.600 0.014 0.000 1.050 7 K CA 1.548 57.836 56.287 0.001 0.000 0.935 7 K CB -0.423 32.079 32.500 0.002 0.000 0.715 7 K HN 0.777 nan 8.250 nan 0.000 0.439 8 E N -0.194 120.017 120.200 0.019 0.000 2.076 8 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 8 E C 1.992 178.635 176.600 0.072 0.000 0.979 8 E CA 0.605 57.029 56.400 0.039 0.000 0.807 8 E CB 0.074 29.787 29.700 0.023 0.000 0.761 8 E HN 0.279 nan 8.360 nan 0.000 0.454 9 L N 1.452 122.701 121.223 0.044 0.000 2.017 9 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 9 L C 2.606 179.493 176.870 0.029 0.000 1.073 9 L CA 1.659 56.529 54.840 0.049 0.000 0.745 9 L CB -1.527 40.517 42.059 -0.025 0.000 0.894 9 L HN 0.175 nan 8.230 nan 0.000 0.432 10 E N -0.856 119.339 120.200 -0.009 0.000 2.153 10 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 10 E C 2.253 178.853 176.600 -0.001 0.000 0.988 10 E CA 1.263 57.645 56.400 -0.031 0.000 0.811 10 E CB -0.001 29.680 29.700 -0.031 0.000 0.746 10 E HN 0.625 nan 8.360 nan 0.000 0.466 11 Q N -1.219 118.607 119.800 0.042 0.000 2.049 11 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 11 Q C 1.981 178.046 176.000 0.108 0.000 0.971 11 Q CA 1.406 57.246 55.803 0.062 0.000 0.833 11 Q CB -0.785 27.995 28.738 0.070 0.000 0.896 11 Q HN 0.801 nan 8.270 nan 0.000 0.434 12 F N 1.431 121.394 119.950 0.021 0.000 2.069 12 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 12 F C 2.326 178.173 175.800 0.078 0.000 1.113 12 F CA 1.543 59.581 58.000 0.062 0.000 1.214 12 F CB -0.989 38.066 39.000 0.091 0.000 0.978 12 F HN 0.204 nan 8.300 nan 0.000 0.474 13 A N 0.082 122.820 122.820 -0.136 0.000 1.948 13 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 13 A C 2.262 179.730 177.584 -0.194 0.000 1.177 13 A CA 2.247 54.138 52.037 -0.243 0.000 0.636 13 A CB -1.012 17.850 19.000 -0.231 0.000 0.815 13 A HN 0.360 nan 8.150 nan 0.000 0.449 14 K N -1.131 119.199 120.400 -0.117 0.000 2.057 14 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 14 K C 2.076 178.631 176.600 -0.075 0.000 1.050 14 K CA 1.191 57.434 56.287 -0.074 0.000 0.935 14 K CB -1.075 31.404 32.500 -0.034 0.000 0.715 14 K HN 0.566 nan 8.250 nan 0.000 0.439 15 L N 0.762 121.933 121.223 -0.087 0.000 2.042 15 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 15 L C 2.132 178.940 176.870 -0.104 0.000 1.076 15 L CA 1.605 56.410 54.840 -0.059 0.000 0.749 15 L CB -0.682 41.382 42.059 0.009 0.000 0.893 15 L HN 0.229 nan 8.230 nan 0.000 0.432 16 L N -0.168 120.879 121.223 -0.294 0.000 2.017 16 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 16 L C 2.586 179.427 176.870 -0.049 0.000 1.073 16 L CA 2.216 56.919 54.840 -0.227 0.000 0.745 16 L CB -0.827 40.959 42.059 -0.455 0.000 0.894 16 L HN 0.361 nan 8.230 nan 0.000 0.432 17 K N -1.114 119.246 120.400 -0.067 0.000 2.026 17 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 17 K C 2.269 178.886 176.600 0.028 0.000 1.048 17 K CA 2.011 58.289 56.287 -0.015 0.000 0.929 17 K CB -0.281 32.203 32.500 -0.027 0.000 0.713 17 K HN 0.538 nan 8.250 nan 0.000 0.439 18 Q N 0.848 120.658 119.800 0.017 0.000 2.112 18 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 18 Q C 2.134 178.180 176.000 0.076 0.000 0.987 18 Q CA 2.419 58.245 55.803 0.037 0.000 0.858 18 Q CB -0.948 27.804 28.738 0.024 0.000 0.905 18 Q HN 0.307 nan 8.270 nan 0.000 0.420 19 K N -0.343 120.121 120.400 0.106 0.000 2.007 19 K HA -0.030 4.289 4.320 -0.000 0.000 0.206 19 K C 2.319 179.078 176.600 0.265 0.000 1.047 19 K CA 1.044 57.428 56.287 0.161 0.000 0.937 19 K CB -0.435 32.173 32.500 0.179 0.000 0.718 19 K HN 0.710 nan 8.250 nan 0.000 0.438 20 R N 0.038 120.741 120.500 0.337 0.000 2.113 20 R HA -0.117 4.223 4.340 -0.000 0.000 0.244 20 R C 2.326 178.796 176.300 0.285 0.000 1.142 20 R CA 2.395 58.728 56.100 0.388 0.000 0.953 20 R CB -0.426 29.962 30.300 0.146 0.000 0.860 20 R HN 0.396 nan 8.270 nan 0.000 0.438 21 I N -0.433 120.235 120.570 0.164 0.000 2.277 21 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 21 I C 2.056 178.233 176.117 0.100 0.000 1.094 21 I CA 1.425 62.791 61.300 0.111 0.000 1.393 21 I CB -0.615 37.424 38.000 0.065 0.000 1.078 21 I HN 0.273 nan 8.210 nan 0.000 0.417 22 T N 1.718 116.330 114.554 0.097 0.000 2.720 22 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 22 T C 1.739 176.488 174.700 0.082 0.000 1.037 22 T CA 1.184 63.329 62.100 0.074 0.000 1.144 22 T CB -0.259 68.648 68.868 0.065 0.000 0.864 22 T HN 0.063 nan 8.240 nan 0.000 0.444 23 L N 0.518 121.829 121.223 0.148 0.000 2.552 23 L HA 0.290 4.630 4.340 -0.000 0.000 0.227 23 L C 2.094 178.991 176.870 0.045 0.000 1.146 23 L CA 0.957 55.898 54.840 0.168 0.000 0.858 23 L CB -1.345 40.936 42.059 0.370 0.000 0.969 23 L HN 0.566 nan 8.230 nan 0.000 0.451 24 G N -2.168 106.668 108.800 0.060 0.000 2.143 24 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.249 24 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.249 24 G C 0.136 174.990 174.900 -0.077 0.000 0.981 24 G CA -0.058 45.019 45.100 -0.039 0.000 0.665 24 G HN 0.314 nan 8.290 nan 0.000 0.528 25 Y N 1.854 122.228 120.300 0.125 0.000 2.319 25 Y HA 0.475 5.025 4.550 0.001 0.000 0.328 25 Y C 1.676 177.617 175.900 0.068 0.000 1.133 25 Y CA 0.328 58.507 58.100 0.132 0.000 1.265 25 Y CB 0.922 39.542 38.460 0.266 0.000 1.218 25 Y HN 0.293 nan 8.280 nan 0.000 0.508 26 T N -1.250 113.414 114.554 0.183 0.000 2.770 26 T HA 0.127 4.477 4.350 -0.000 0.000 0.281 26 T C 0.836 175.566 174.700 0.050 0.000 0.981 26 T CA -0.507 61.648 62.100 0.091 0.000 0.955 26 T CB 0.799 69.701 68.868 0.058 0.000 1.060 26 T HN 0.743 nan 8.240 nan 0.000 0.531 27 Q N -0.128 119.674 119.800 0.002 0.000 2.137 27 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 27 Q C 2.739 178.713 176.000 -0.043 0.000 0.960 27 Q CA 1.035 56.807 55.803 -0.050 0.000 0.847 27 Q CB -0.537 28.178 28.738 -0.037 0.000 0.915 27 Q HN 0.858 nan 8.270 nan 0.000 0.448 28 A N 1.806 124.625 122.820 -0.002 0.000 1.892 28 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 28 A C 1.642 179.236 177.584 0.016 0.000 1.188 28 A CA 2.029 54.073 52.037 0.012 0.000 0.631 28 A CB -0.661 18.353 19.000 0.024 0.000 0.822 28 A HN 0.270 nan 8.150 nan 0.000 0.447 29 D N -0.356 120.073 120.400 0.048 0.000 2.116 29 D HA -0.130 4.509 4.640 -0.000 0.000 0.193 29 D C 2.120 178.429 176.300 0.014 0.000 0.998 29 D CA 1.667 55.730 54.000 0.106 0.000 0.836 29 D CB -0.573 40.385 40.800 0.263 0.000 0.951 29 D HN 0.230 nan 8.370 nan 0.000 0.449 30 V N 0.978 120.802 119.914 -0.149 0.000 2.261 30 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 30 V C 2.584 178.506 176.094 -0.286 0.000 1.047 30 V CA 2.104 64.109 62.300 -0.492 0.000 1.015 30 V CB -1.059 30.265 31.823 -0.831 0.000 0.642 30 V HN 0.259 nan 8.190 nan 0.000 0.446 31 G N -0.634 108.082 108.800 -0.141 0.000 2.450 31 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 31 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 31 G C 1.592 176.517 174.900 0.043 0.000 1.130 31 G CA 1.101 46.203 45.100 0.003 0.000 0.760 31 G HN 0.432 nan 8.290 nan 0.000 0.557 32 L N 1.216 122.449 121.223 0.016 0.000 2.109 32 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 32 L C 3.003 179.896 176.870 0.038 0.000 1.086 32 L CA 2.103 56.960 54.840 0.029 0.000 0.760 32 L CB -0.307 41.774 42.059 0.036 0.000 0.910 32 L HN 0.326 nan 8.230 nan 0.000 0.437 33 T N -3.623 110.958 114.554 0.045 0.000 3.148 33 T HA 0.027 4.377 4.350 -0.000 0.000 0.253 33 T C 1.681 176.429 174.700 0.079 0.000 1.134 33 T CA 0.346 62.493 62.100 0.078 0.000 1.051 33 T CB -0.328 68.643 68.868 0.172 0.000 0.959 33 T HN 0.265 nan 8.240 nan 0.000 0.525 34 L N 0.502 121.788 121.223 0.106 0.000 2.127 34 L HA 0.249 4.588 4.340 -0.000 0.000 0.203 34 L C 3.079 180.039 176.870 0.149 0.000 1.080 34 L CA 0.965 55.950 54.840 0.241 0.000 0.768 34 L CB -1.158 41.143 42.059 0.403 0.000 0.924 34 L HN 0.435 nan 8.230 nan 0.000 0.444 35 G N 0.532 109.379 108.800 0.078 0.000 2.529 35 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.219 35 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.219 35 G C 1.566 176.460 174.900 -0.009 0.000 1.177 35 G CA 1.368 46.477 45.100 0.014 0.000 0.773 35 G HN 0.190 nan 8.290 nan 0.000 0.573 36 V N 0.783 120.684 119.914 -0.021 0.000 2.343 36 V HA -0.114 4.005 4.120 -0.000 0.000 0.247 36 V C 2.809 178.826 176.094 -0.128 0.000 1.051 36 V CA 1.655 63.925 62.300 -0.049 0.000 1.036 36 V CB -0.356 31.453 31.823 -0.023 0.000 0.654 36 V HN 0.359 nan 8.190 nan 0.000 0.451 37 L N -2.207 118.859 121.223 -0.261 0.000 2.298 37 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 37 L C 1.953 178.416 176.870 -0.677 0.000 1.084 37 L CA 1.092 55.584 54.840 -0.580 0.000 0.816 37 L CB -0.181 41.306 42.059 -0.954 0.000 0.967 37 L HN 0.308 nan 8.230 nan 0.000 0.460 38 F N -1.000 118.976 119.950 0.043 0.000 2.746 38 F HA 0.405 4.932 4.527 -0.000 0.000 0.313 38 F C 1.594 177.401 175.800 0.012 0.000 1.095 38 F CA 0.327 58.347 58.000 0.035 0.000 1.224 38 F CB 0.366 39.400 39.000 0.057 0.000 1.060 38 F HN 0.045 nan 8.300 nan 0.000 0.584 39 G N 0.346 109.215 108.800 0.115 0.000 2.179 39 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 39 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 39 G C 0.008 174.913 174.900 0.009 0.000 0.990 39 G CA 0.099 45.229 45.100 0.050 0.000 0.646 39 G HN 0.223 nan 8.290 nan 0.000 0.517 40 K N 0.122 120.527 120.400 0.008 0.000 2.613 40 K HA 0.659 4.979 4.320 -0.000 0.000 0.248 40 K C 0.113 176.563 176.600 -0.249 0.000 0.959 40 K CA 0.072 56.265 56.287 -0.156 0.000 0.855 40 K CB 1.204 33.558 32.500 -0.244 0.000 1.143 40 K HN 1.559 nan 8.250 nan 0.000 0.437 41 V N 5.233 125.013 119.914 -0.224 0.000 2.715 41 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 41 V C -0.666 175.229 176.094 -0.331 0.000 1.054 41 V CA 0.381 62.583 62.300 -0.163 0.000 1.077 41 V CB 0.155 31.935 31.823 -0.072 0.000 0.972 41 V HN 0.744 nan 8.190 nan 0.000 0.484 42 F N 4.131 124.073 119.950 -0.012 0.000 2.538 42 F HA 0.626 5.153 4.527 -0.001 0.000 0.325 42 F C 0.749 176.531 175.800 -0.030 0.000 1.066 42 F CA -0.262 57.723 58.000 -0.025 0.000 0.946 42 F CB 2.239 41.211 39.000 -0.048 0.000 1.199 42 F HN 0.755 nan 8.300 nan 0.000 0.473 43 S N 0.839 116.657 115.700 0.197 0.000 2.632 43 S HA 0.174 4.644 4.470 -0.000 0.000 0.267 43 S C 0.722 175.364 174.600 0.069 0.000 1.276 43 S CA -0.684 57.574 58.200 0.095 0.000 0.998 43 S CB 1.239 64.486 63.200 0.078 0.000 0.953 43 S HN 0.774 nan 8.310 nan 0.000 0.547 44 Q N 1.025 120.847 119.800 0.037 0.000 2.061 44 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 44 Q C 1.864 177.876 176.000 0.020 0.000 0.984 44 Q CA 1.906 57.719 55.803 0.017 0.000 0.846 44 Q CB -1.656 27.090 28.738 0.013 0.000 0.902 44 Q HN 0.790 nan 8.270 nan 0.000 0.421 45 T N 1.250 115.821 114.554 0.028 0.000 2.620 45 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 45 T C 1.997 176.717 174.700 0.034 0.000 1.044 45 T CA 2.133 64.250 62.100 0.028 0.000 1.161 45 T CB -0.760 68.127 68.868 0.032 0.000 0.862 45 T HN 0.462 nan 8.240 nan 0.000 0.438 46 T N 2.386 116.972 114.554 0.052 0.000 2.652 46 T HA -0.074 4.275 4.350 -0.000 0.000 0.267 46 T C 1.960 176.665 174.700 0.007 0.000 1.039 46 T CA 1.071 63.193 62.100 0.037 0.000 1.153 46 T CB -0.367 68.549 68.868 0.079 0.000 0.863 46 T HN 0.195 nan 8.240 nan 0.000 0.428 47 I N 1.303 121.865 120.570 -0.013 0.000 2.286 47 I HA -0.121 4.048 4.170 -0.000 0.000 0.248 47 I C 2.724 178.857 176.117 0.027 0.000 1.115 47 I CA 1.102 62.382 61.300 -0.032 0.000 1.392 47 I CB -1.554 36.389 38.000 -0.094 0.000 1.065 47 I HN 0.248 nan 8.210 nan 0.000 0.418 48 S N 0.702 116.410 115.700 0.014 0.000 2.356 48 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 48 S C 2.210 176.821 174.600 0.018 0.000 1.032 48 S CA 1.296 59.503 58.200 0.011 0.000 1.005 48 S CB -0.058 63.145 63.200 0.005 0.000 0.867 48 S HN 0.383 nan 8.310 nan 0.000 0.449 49 R N -0.780 119.737 120.500 0.028 0.000 2.075 49 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 49 R C 2.121 178.432 176.300 0.019 0.000 1.126 49 R CA 1.623 57.733 56.100 0.016 0.000 0.963 49 R CB -0.563 29.750 30.300 0.021 0.000 0.858 49 R HN 0.517 nan 8.270 nan 0.000 0.435 50 F N 2.221 122.124 119.950 -0.078 0.000 2.134 50 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 50 F C 1.932 177.689 175.800 -0.071 0.000 1.097 50 F CA 1.565 59.517 58.000 -0.080 0.000 1.264 50 F CB 0.056 38.989 39.000 -0.112 0.000 1.001 50 F HN -0.019 nan 8.300 nan 0.000 0.479 51 E N -0.336 119.904 120.200 0.066 0.000 2.268 51 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 51 E C 1.619 178.156 176.600 -0.106 0.000 0.995 51 E CA 0.742 57.124 56.400 -0.029 0.000 0.836 51 E CB -0.215 29.485 29.700 -0.000 0.000 0.763 51 E HN 0.443 nan 8.360 nan 0.000 0.491 52 A N 0.667 123.426 122.820 -0.101 0.000 2.465 52 A HA 0.193 4.513 4.320 -0.000 0.000 0.255 52 A C 0.717 178.229 177.584 -0.121 0.000 1.274 52 A CA -0.337 51.646 52.037 -0.091 0.000 0.920 52 A CB -0.131 18.836 19.000 -0.054 0.000 1.033 52 A HN 0.219 nan 8.150 nan 0.000 0.516 53 L N -0.706 120.397 121.223 -0.200 0.000 3.854 53 L HA -0.285 4.055 4.340 -0.000 0.000 0.460 53 L C 1.105 177.901 176.870 -0.124 0.000 1.228 53 L CA 0.611 55.327 54.840 -0.207 0.000 0.760 53 L CB -1.711 40.246 42.059 -0.169 0.000 1.597 53 L HN 0.568 nan 8.230 nan 0.000 0.852 54 Q N -0.076 119.664 119.800 -0.100 0.000 2.384 54 Q HA 0.318 4.657 4.340 -0.000 0.000 0.207 54 Q C 0.700 176.675 176.000 -0.042 0.000 0.904 54 Q CA 0.454 56.223 55.803 -0.056 0.000 0.933 54 Q CB 0.477 29.193 28.738 -0.036 0.000 1.077 54 Q HN 0.665 nan 8.270 nan 0.000 0.522 55 L N 0.348 121.542 121.223 -0.048 0.000 2.439 55 L HA 0.351 4.691 4.340 -0.000 0.000 0.259 55 L C 0.494 177.348 176.870 -0.028 0.000 1.129 55 L CA -0.817 54.011 54.840 -0.020 0.000 0.803 55 L CB 1.007 43.074 42.059 0.014 0.000 1.161 55 L HN 0.042 nan 8.230 nan 0.000 0.462 56 S N 0.487 116.180 115.700 -0.012 0.000 2.568 56 S HA 0.027 4.497 4.470 -0.000 0.000 0.282 56 S C 0.967 175.560 174.600 -0.013 0.000 1.338 56 S CA -0.500 57.693 58.200 -0.012 0.000 1.045 56 S CB 0.625 63.824 63.200 -0.003 0.000 0.873 56 S HN 0.507 nan 8.310 nan 0.000 0.516 57 L N 2.644 123.857 121.223 -0.017 0.000 2.127 57 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 57 L C 2.933 179.801 176.870 -0.003 0.000 1.089 57 L CA 1.974 56.804 54.840 -0.017 0.000 0.757 57 L CB -0.955 41.094 42.059 -0.018 0.000 0.899 57 L HN 0.843 nan 8.230 nan 0.000 0.434 58 K N -0.723 119.677 120.400 0.001 0.000 2.025 58 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 58 K C 2.062 178.671 176.600 0.015 0.000 1.049 58 K CA 1.288 57.579 56.287 0.006 0.000 0.933 58 K CB -0.610 31.893 32.500 0.004 0.000 0.714 58 K HN 0.499 nan 8.250 nan 0.000 0.438 59 N N 0.403 119.114 118.700 0.019 0.000 2.104 59 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 59 N C 1.729 177.279 175.510 0.067 0.000 1.024 59 N CA 2.099 55.168 53.050 0.031 0.000 0.853 59 N CB -0.275 38.229 38.487 0.029 0.000 1.008 59 N HN 0.267 nan 8.380 nan 0.000 0.424 60 M N 0.031 119.683 119.600 0.087 0.000 2.108 60 M HA -0.075 4.404 4.480 -0.000 0.000 0.261 60 M C 2.023 178.464 176.300 0.234 0.000 1.066 60 M CA 1.093 56.512 55.300 0.198 0.000 1.107 60 M CB -1.128 31.478 32.600 0.010 0.000 1.356 60 M HN 0.067 nan 8.290 nan 0.000 0.406 61 S N -0.242 115.513 115.700 0.090 0.000 2.414 61 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 61 S C 2.168 176.770 174.600 0.003 0.000 1.022 61 S CA 0.808 59.034 58.200 0.043 0.000 0.958 61 S CB 0.029 63.236 63.200 0.011 0.000 0.797 61 S HN 0.399 nan 8.310 nan 0.000 0.493 62 K N 1.376 121.775 120.400 -0.002 0.000 2.097 62 K HA 0.148 4.468 4.320 -0.000 0.000 0.206 62 K C 1.994 178.539 176.600 -0.092 0.000 1.049 62 K CA 0.663 56.928 56.287 -0.035 0.000 0.933 62 K CB -0.780 31.711 32.500 -0.014 0.000 0.717 62 K HN 0.435 nan 8.250 nan 0.000 0.442 63 L N -0.092 121.064 121.223 -0.113 0.000 2.131 63 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 63 L C 2.798 179.484 176.870 -0.308 0.000 1.087 63 L CA 1.195 55.855 54.840 -0.300 0.000 0.767 63 L CB -0.411 41.365 42.059 -0.472 0.000 0.917 63 L HN 0.239 nan 8.230 nan 0.000 0.441 64 R N 0.645 121.083 120.500 -0.104 0.000 2.133 64 R HA -0.208 4.131 4.340 -0.000 0.000 0.245 64 R C -0.530 175.627 176.300 -0.239 0.000 1.137 64 R CA 2.393 58.442 56.100 -0.086 0.000 0.947 64 R CB -1.359 28.931 30.300 -0.017 0.000 0.865 64 R HN 0.227 nan 8.270 nan 0.000 0.437 65 P HA -0.172 nan 4.420 nan 0.000 0.216 65 P C 1.302 178.446 177.300 -0.261 0.000 1.150 65 P CA 1.482 64.449 63.100 -0.221 0.000 0.837 65 P CB -0.154 31.431 31.700 -0.191 0.000 0.786 66 L N -1.608 119.384 121.223 -0.385 0.000 2.027 66 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 66 L C 2.553 179.393 176.870 -0.050 0.000 1.074 66 L CA 1.048 55.534 54.840 -0.591 0.000 0.745 66 L CB -1.228 40.468 42.059 -0.606 0.000 0.898 66 L HN -0.079 nan 8.230 nan 0.000 0.433 67 L N 0.444 121.639 121.223 -0.048 0.000 2.056 67 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 67 L C 3.151 180.307 176.870 0.476 0.000 1.078 67 L CA 2.308 57.262 54.840 0.190 0.000 0.749 67 L CB -1.742 40.349 42.059 0.053 0.000 0.901 67 L HN 0.357 nan 8.230 nan 0.000 0.433 68 E N 0.063 120.414 120.200 0.252 0.000 2.049 68 E HA -0.304 4.046 4.350 -0.000 0.000 0.198 68 E C 2.384 179.119 176.600 0.226 0.000 1.007 68 E CA 2.049 58.546 56.400 0.162 0.000 0.809 68 E CB -0.910 28.667 29.700 -0.205 0.000 0.749 68 E HN 0.387 nan 8.360 nan 0.000 0.450 69 K N -1.248 119.277 120.400 0.208 0.000 2.103 69 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 69 K C 1.758 178.530 176.600 0.286 0.000 1.048 69 K CA 1.189 57.637 56.287 0.267 0.000 0.930 69 K CB -0.813 31.942 32.500 0.426 0.000 0.716 69 K HN 0.794 nan 8.250 nan 0.000 0.444 70 W N 0.576 122.003 121.300 0.212 0.000 2.355 70 W HA -0.211 4.448 4.660 -0.001 0.000 0.309 70 W C 1.802 178.346 176.519 0.042 0.000 1.206 70 W CA 1.256 58.660 57.345 0.099 0.000 1.284 70 W CB -0.503 29.010 29.460 0.087 0.000 1.145 70 W HN -0.033 nan 8.180 nan 0.000 0.502 71 V N 1.674 121.719 119.914 0.219 0.000 2.282 71 V HA -0.362 3.757 4.120 -0.000 0.000 0.249 71 V C 2.686 178.707 176.094 -0.121 0.000 1.057 71 V CA 3.116 65.418 62.300 0.003 0.000 1.032 71 V CB -1.845 30.147 31.823 0.282 0.000 0.645 71 V HN 0.478 nan 8.190 nan 0.000 0.447 72 E N -0.405 119.788 120.200 -0.012 0.000 2.118 72 E HA -0.292 4.057 4.350 -0.000 0.000 0.195 72 E C 2.022 178.558 176.600 -0.107 0.000 0.992 72 E CA 1.565 57.947 56.400 -0.031 0.000 0.804 72 E CB -0.439 29.275 29.700 0.023 0.000 0.741 72 E HN 0.725 nan 8.360 nan 0.000 0.458 73 E N -0.269 119.827 120.200 -0.174 0.000 2.046 73 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 73 E C 2.388 178.794 176.600 -0.323 0.000 0.982 73 E CA 1.127 57.393 56.400 -0.224 0.000 0.800 73 E CB -0.418 29.142 29.700 -0.233 0.000 0.756 73 E HN 0.539 nan 8.360 nan 0.000 0.449 74 A N 1.598 124.068 122.820 -0.584 0.000 2.209 74 A HA -0.118 4.201 4.320 -0.000 0.000 0.212 74 A C 1.447 178.840 177.584 -0.319 0.000 1.158 74 A CA 0.948 52.605 52.037 -0.632 0.000 0.742 74 A CB -0.176 18.012 19.000 -1.353 0.000 0.790 74 A HN 0.015 nan 8.150 nan 0.000 0.472 75 D N -0.020 120.238 120.400 -0.235 0.000 2.269 75 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 75 D C 1.036 177.290 176.300 -0.076 0.000 0.963 75 D CA 1.300 55.230 54.000 -0.118 0.000 0.864 75 D CB 0.022 40.773 40.800 -0.083 0.000 0.936 75 D HN 0.614 nan 8.370 nan 0.000 0.505 76 N N -0.296 118.353 118.700 -0.087 0.000 2.909 76 N HA 0.004 4.744 4.740 -0.000 0.000 0.243 76 N C 0.747 176.230 175.510 -0.046 0.000 1.018 76 N CA -0.065 52.953 53.050 -0.054 0.000 1.068 76 N CB -0.362 38.095 38.487 -0.049 0.000 1.651 76 N HN -0.120 nan 8.380 nan 0.000 0.509 77 N N 1.539 120.202 118.700 -0.062 0.000 2.551 77 N HA -0.032 4.708 4.740 -0.000 0.000 0.199 77 N C 0.484 175.985 175.510 -0.016 0.000 1.277 77 N CA 0.144 53.169 53.050 -0.043 0.000 0.870 77 N CB 0.026 38.479 38.487 -0.057 0.000 1.028 77 N HN 0.224 nan 8.380 nan 0.000 0.452 78 E N 0.273 120.475 120.200 0.003 0.000 2.169 78 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 78 E C 2.245 178.899 176.600 0.089 0.000 1.016 78 E CA 1.514 57.963 56.400 0.082 0.000 0.817 78 E CB -1.213 28.538 29.700 0.085 0.000 0.736 78 E HN 0.907 nan 8.360 nan 0.000 0.462 79 N N 0.077 118.801 118.700 0.040 0.000 2.084 79 N HA -0.070 4.669 4.740 -0.000 0.000 0.190 79 N C 1.781 177.312 175.510 0.036 0.000 1.030 79 N CA 1.576 54.643 53.050 0.029 0.000 0.849 79 N CB -0.456 38.038 38.487 0.012 0.000 1.012 79 N HN 0.148 nan 8.380 nan 0.000 0.423 80 L N 0.676 121.915 121.223 0.028 0.000 2.492 80 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 80 L C 2.155 179.048 176.870 0.037 0.000 1.132 80 L CA 1.061 55.915 54.840 0.022 0.000 0.850 80 L CB -0.823 41.239 42.059 0.004 0.000 0.966 80 L HN 0.537 nan 8.230 nan 0.000 0.454 81 Q N -0.284 119.556 119.800 0.065 0.000 2.096 81 Q HA -0.122 4.218 4.340 -0.000 0.000 0.197 81 Q C 1.853 177.948 176.000 0.157 0.000 0.964 81 Q CA 1.687 57.551 55.803 0.102 0.000 0.838 81 Q CB 0.170 28.979 28.738 0.117 0.000 0.906 81 Q HN 0.646 nan 8.270 nan 0.000 0.444 82 E N 0.024 120.326 120.200 0.170 0.000 2.478 82 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 82 E C 1.490 178.133 176.600 0.071 0.000 1.045 82 E CA 0.754 57.236 56.400 0.137 0.000 0.868 82 E CB -0.740 29.011 29.700 0.084 0.000 0.885 82 E HN 0.443 nan 8.360 nan 0.000 0.505 83 I N -0.400 120.204 120.570 0.056 0.000 3.578 83 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 83 I C 2.656 178.791 176.117 0.030 0.000 1.280 83 I CA 1.641 62.961 61.300 0.033 0.000 1.347 83 I CB -0.947 37.067 38.000 0.023 0.000 1.051 83 I HN 0.516 nan 8.210 nan 0.000 0.460 84 S N 0.442 116.166 115.700 0.040 0.000 2.336 84 S HA 0.471 4.941 4.470 -0.000 0.000 0.216 84 S C 1.475 176.093 174.600 0.029 0.000 1.032 84 S CA 1.663 59.882 58.200 0.031 0.000 0.973 84 S CB -0.213 63.006 63.200 0.032 0.000 0.888 84 S HN 1.284 nan 8.310 nan 0.000 0.455 85 K N -0.696 119.727 120.400 0.039 0.000 2.523 85 K HA 0.850 5.170 4.320 -0.000 0.000 0.257 85 K C -0.566 176.059 176.600 0.041 0.000 0.932 85 K CA 0.023 56.331 56.287 0.034 0.000 0.812 85 K CB 0.727 33.245 32.500 0.030 0.000 1.326 85 K HN 1.482 nan 8.250 nan 0.000 0.433 91 Q N 1.804 121.600 119.800 -0.007 0.000 2.430 91 Q HA 0.912 5.252 4.340 -0.000 0.000 0.253 91 Q C -0.390 175.603 176.000 -0.012 0.000 0.945 91 Q CA 0.655 56.452 55.803 -0.010 0.000 0.964 91 Q CB 1.721 30.453 28.738 -0.009 0.000 1.460 91 Q HN 2.155 nan 8.270 nan 0.000 0.428 92 A N 1.377 124.187 122.820 -0.016 0.000 1.696 92 A HA 0.598 4.918 4.320 -0.000 0.000 0.184 92 A C 0.449 178.019 177.584 -0.023 0.000 1.658 92 A CA 0.517 52.541 52.037 -0.023 0.000 1.194 92 A CB 0.541 19.521 19.000 -0.034 0.000 1.036 92 A HN 0.657 nan 8.150 nan 0.000 0.579 93 R N 0.309 120.793 120.500 -0.028 0.000 2.474 93 R HA 0.695 5.034 4.340 -0.000 0.000 0.295 93 R C -0.448 175.816 176.300 -0.059 0.000 0.980 93 R CA 0.504 56.583 56.100 -0.034 0.000 0.934 93 R CB 1.329 31.614 30.300 -0.025 0.000 1.101 93 R HN 0.727 nan 8.270 nan 0.000 0.469 94 K N -0.285 120.078 120.400 -0.063 0.000 2.994 94 K HA 0.361 4.681 4.320 -0.000 0.000 0.344 94 K C -1.512 175.046 176.600 -0.070 0.000 1.242 94 K CA -0.728 55.504 56.287 -0.092 0.000 0.985 94 K CB 1.298 33.701 32.500 -0.162 0.000 1.310 94 K HN 0.497 nan 8.250 nan 0.000 0.413 95 R N 0.437 120.902 120.500 -0.059 0.000 3.172 95 R HA 0.645 4.985 4.340 -0.000 0.000 0.259 95 R C -0.371 175.911 176.300 -0.030 0.000 1.618 95 R CA 0.402 56.467 56.100 -0.059 0.000 1.047 95 R CB 0.206 30.448 30.300 -0.098 0.000 1.438 95 R HN 2.079 nan 8.270 nan 0.000 0.427 96 K N 2.004 122.394 120.400 -0.017 0.000 2.202 96 K HA 0.677 4.997 4.320 -0.000 0.000 0.264 96 K C 0.130 176.733 176.600 0.004 0.000 1.010 96 K CA -0.144 56.141 56.287 -0.004 0.000 0.940 96 K CB 0.876 33.376 32.500 0.000 0.000 0.983 96 K HN 0.731 nan 8.250 nan 0.000 0.475 97 R N 1.357 121.864 120.500 0.011 0.000 2.531 97 R HA 0.238 4.578 4.340 -0.000 0.000 0.293 97 R C -1.084 175.231 176.300 0.024 0.000 1.124 97 R CA -0.322 55.789 56.100 0.019 0.000 0.945 97 R CB 1.184 31.495 30.300 0.018 0.000 1.195 97 R HN 0.698 nan 8.270 nan 0.000 0.433 98 T N 3.163 117.737 114.554 0.032 0.000 2.761 98 T HA 0.030 4.379 4.350 -0.000 0.000 0.287 98 T C 0.371 175.096 174.700 0.043 0.000 0.931 98 T CA 0.212 62.334 62.100 0.037 0.000 1.164 98 T CB 0.393 69.287 68.868 0.044 0.000 0.876 98 T HN 0.570 nan 8.240 nan 0.000 0.534 99 S N 5.120 120.842 115.700 0.035 0.000 2.409 99 S HA 0.386 4.856 4.470 -0.000 0.000 0.308 99 S C 0.550 175.173 174.600 0.039 0.000 1.080 99 S CA -1.155 57.068 58.200 0.038 0.000 1.081 99 S CB -0.211 63.006 63.200 0.029 0.000 1.009 99 S HN 0.644 nan 8.310 nan 0.000 0.502 100 I N -0.924 119.677 120.570 0.051 0.000 2.575 100 I HA 0.564 4.734 4.170 -0.000 0.000 0.285 100 I C 0.512 176.653 176.117 0.040 0.000 1.085 100 I CA -0.643 60.682 61.300 0.042 0.000 1.403 100 I CB -0.753 37.273 38.000 0.043 0.000 1.409 100 I HN 0.704 nan 8.210 nan 0.000 0.557 101 E N 3.238 123.456 120.200 0.029 0.000 2.422 101 E HA 0.159 4.508 4.350 -0.000 0.000 0.260 101 E C 1.194 177.820 176.600 0.044 0.000 1.108 101 E CA 0.444 56.863 56.400 0.031 0.000 0.943 101 E CB -0.489 29.224 29.700 0.023 0.000 0.961 101 E HN 0.849 nan 8.360 nan 0.000 0.443 102 N N -0.019 118.709 118.700 0.047 0.000 2.166 102 N HA -0.119 4.620 4.740 -0.000 0.000 0.186 102 N C 2.306 177.877 175.510 0.101 0.000 1.019 102 N CA 3.195 56.285 53.050 0.066 0.000 0.856 102 N CB -0.884 37.625 38.487 0.037 0.000 0.993 102 N HN 0.928 nan 8.380 nan 0.000 0.426 103 R N 0.381 120.928 120.500 0.079 0.000 2.081 103 R HA 0.152 4.491 4.340 -0.000 0.000 0.235 103 R C 2.703 179.067 176.300 0.108 0.000 1.131 103 R CA 1.482 57.646 56.100 0.107 0.000 0.960 103 R CB -1.391 28.948 30.300 0.065 0.000 0.856 103 R HN 0.456 nan 8.270 nan 0.000 0.436 104 V N 0.591 120.532 119.914 0.045 0.000 2.237 104 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 104 V C 3.283 179.340 176.094 -0.062 0.000 1.046 104 V CA 2.840 65.127 62.300 -0.020 0.000 1.007 104 V CB -1.113 30.688 31.823 -0.038 0.000 0.638 104 V HN 0.806 nan 8.190 nan 0.000 0.445 105 R N -0.469 120.028 120.500 -0.005 0.000 2.113 105 R HA -0.297 4.042 4.340 -0.000 0.000 0.244 105 R C 2.140 178.479 176.300 0.066 0.000 1.142 105 R CA 2.457 58.571 56.100 0.023 0.000 0.953 105 R CB -2.031 28.362 30.300 0.154 0.000 0.860 105 R HN 0.844 nan 8.270 nan 0.000 0.438 106 W N 1.866 123.150 121.300 -0.027 0.000 2.354 106 W HA -0.258 4.402 4.660 -0.000 0.000 0.315 106 W C 2.135 178.632 176.519 -0.036 0.000 1.206 106 W CA 2.540 59.880 57.345 -0.009 0.000 1.290 106 W CB -0.398 29.063 29.460 0.001 0.000 1.152 106 W HN 0.484 nan 8.180 nan 0.000 0.489 107 S N 0.610 116.251 115.700 -0.098 0.000 2.507 107 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 107 S C 1.841 176.274 174.600 -0.279 0.000 0.988 107 S CA 1.102 59.173 58.200 -0.215 0.000 0.944 107 S CB -0.751 62.416 63.200 -0.055 0.000 0.762 107 S HN 0.372 nan 8.310 nan 0.000 0.526 108 L N 0.664 121.664 121.223 -0.372 0.000 2.162 108 L HA 0.152 4.491 4.340 -0.000 0.000 0.205 108 L C 2.979 179.480 176.870 -0.614 0.000 1.086 108 L CA 0.877 55.323 54.840 -0.656 0.000 0.778 108 L CB -0.261 41.062 42.059 -1.227 0.000 0.928 108 L HN 0.255 nan 8.230 nan 0.000 0.446 109 E N -0.245 119.730 120.200 -0.375 0.000 2.268 109 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 109 E C 1.937 178.396 176.600 -0.235 0.000 0.995 109 E CA 1.282 57.596 56.400 -0.143 0.000 0.836 109 E CB 0.099 29.734 29.700 -0.108 0.000 0.763 109 E HN 0.463 nan 8.360 nan 0.000 0.491 110 T N 0.488 114.779 114.554 -0.440 0.000 2.684 110 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 110 T C 1.759 176.407 174.700 -0.086 0.000 1.036 110 T CA 1.435 63.323 62.100 -0.352 0.000 1.148 110 T CB -0.245 68.413 68.868 -0.349 0.000 0.863 110 T HN 0.143 nan 8.240 nan 0.000 0.436 111 M N 0.809 120.418 119.600 0.015 0.000 2.834 111 M HA 0.309 4.789 4.480 -0.000 0.000 0.208 111 M C -0.123 176.324 176.300 0.245 0.000 1.062 111 M CA 0.300 55.691 55.300 0.151 0.000 1.049 111 M CB -2.127 30.656 32.600 0.305 0.000 1.768 111 M HN 0.319 nan 8.290 nan 0.000 0.506 112 F N -0.878 119.095 119.950 0.039 0.000 2.670 112 F HA 0.448 4.975 4.527 -0.000 0.000 0.332 112 F C -0.582 175.211 175.800 -0.012 0.000 1.179 112 F CA -1.166 56.871 58.000 0.062 0.000 1.076 112 F CB 1.285 40.355 39.000 0.116 0.000 1.322 112 F HN -0.154 nan 8.300 nan 0.000 0.515 113 L N 5.550 126.863 121.223 0.151 0.000 2.865 113 L HA 0.311 4.651 4.340 -0.000 0.000 0.233 113 L C 0.929 177.749 176.870 -0.085 0.000 1.320 113 L CA 0.528 55.361 54.840 -0.012 0.000 1.225 113 L CB -0.625 41.465 42.059 0.051 0.000 1.542 113 L HN 0.502 nan 8.230 nan 0.000 0.432 114 K N -0.344 120.008 120.400 -0.081 0.000 2.029 114 K HA 0.232 4.551 4.320 -0.000 0.000 0.205 114 K C 0.911 177.439 176.600 -0.120 0.000 1.042 114 K CA 0.980 57.224 56.287 -0.073 0.000 0.949 114 K CB 0.049 32.528 32.500 -0.036 0.000 0.740 114 K HN 0.702 nan 8.250 nan 0.000 0.442 115 S N -0.446 115.164 115.700 -0.151 0.000 2.721 115 S HA 0.392 4.861 4.470 -0.000 0.000 0.264 115 S C -2.717 171.745 174.600 -0.229 0.000 1.161 115 S CA -1.227 56.871 58.200 -0.169 0.000 1.113 115 S CB 1.871 65.009 63.200 -0.105 0.000 1.079 115 S HN -0.043 nan 8.310 nan 0.000 0.479 116 P HA 0.028 nan 4.420 nan 0.000 0.218 116 P C 0.156 177.480 177.300 0.040 0.000 1.149 116 P CA 1.017 63.907 63.100 -0.350 0.000 0.817 116 P CB 0.163 31.693 31.700 -0.283 0.000 0.785 117 K N -0.962 119.416 120.400 -0.036 0.000 2.762 117 K HA 0.222 4.542 4.320 -0.000 0.000 0.180 117 K C -1.847 174.689 176.600 -0.107 0.000 1.067 117 K CA -1.555 54.718 56.287 -0.022 0.000 0.973 117 K CB 0.583 33.079 32.500 -0.007 0.000 1.290 117 K HN -0.152 nan 8.250 nan 0.000 0.604 118 P HA -0.185 nan 4.420 nan 0.000 0.215 118 P C -0.212 176.981 177.300 -0.179 0.000 1.163 118 P CA 1.547 64.469 63.100 -0.296 0.000 0.894 118 P CB 0.075 31.420 31.700 -0.592 0.000 0.791 119 S N -4.366 111.247 115.700 -0.145 0.000 3.273 119 S HA 0.051 4.521 4.470 -0.000 0.000 0.842 119 S C 1.259 175.807 174.600 -0.087 0.000 1.077 119 S CA -0.060 58.087 58.200 -0.088 0.000 1.159 119 S CB -1.572 61.587 63.200 -0.068 0.000 0.798 119 S HN 0.526 nan 8.310 nan 0.000 0.271 120 L N 0.462 121.652 121.223 -0.055 0.000 2.113 120 L HA 0.089 4.429 4.340 -0.000 0.000 0.221 120 L C 3.311 180.151 176.870 -0.050 0.000 1.084 120 L CA 4.305 59.119 54.840 -0.043 0.000 0.787 120 L CB -2.652 39.391 42.059 -0.027 0.000 0.893 120 L HN 2.543 nan 8.230 nan 0.000 0.440 121 Q N -1.556 118.211 119.800 -0.055 0.000 2.020 121 Q HA -0.323 4.016 4.340 -0.000 0.000 0.202 121 Q C 2.194 178.154 176.000 -0.066 0.000 0.982 121 Q CA 2.077 57.849 55.803 -0.052 0.000 0.838 121 Q CB -0.806 27.902 28.738 -0.049 0.000 0.899 121 Q HN 0.883 nan 8.270 nan 0.000 0.423 122 Q N -0.183 119.559 119.800 -0.097 0.000 2.167 122 Q HA 0.098 4.437 4.340 -0.000 0.000 0.202 122 Q C 2.305 178.231 176.000 -0.123 0.000 0.970 122 Q CA 1.976 57.706 55.803 -0.121 0.000 0.855 122 Q CB -0.629 28.000 28.738 -0.180 0.000 0.911 122 Q HN 0.811 nan 8.270 nan 0.000 0.438 123 I N -0.022 120.471 120.570 -0.128 0.000 2.567 123 I HA -0.155 4.015 4.170 -0.000 0.000 0.257 123 I C 2.352 178.449 176.117 -0.033 0.000 1.184 123 I CA 2.332 63.583 61.300 -0.082 0.000 1.451 123 I CB -2.181 35.783 38.000 -0.059 0.000 1.089 123 I HN 0.523 nan 8.210 nan 0.000 0.441 124 T N -0.541 113.992 114.554 -0.036 0.000 2.698 124 T HA -0.089 4.261 4.350 -0.000 0.000 0.260 124 T C 2.155 176.843 174.700 -0.019 0.000 1.044 124 T CA 3.456 65.544 62.100 -0.021 0.000 1.149 124 T CB -1.167 67.688 68.868 -0.021 0.000 0.864 124 T HN 0.965 nan 8.240 nan 0.000 0.419 125 H N 0.964 120.018 119.070 -0.027 0.000 2.319 125 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 125 H C 2.456 177.773 175.328 -0.018 0.000 1.092 125 H CA 1.724 57.758 56.048 -0.023 0.000 1.302 125 H CB -0.820 28.925 29.762 -0.028 0.000 1.373 125 H HN 0.629 nan 8.280 nan 0.000 0.497 126 I N 0.635 121.193 120.570 -0.019 0.000 2.394 126 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 126 I C 3.157 179.269 176.117 -0.008 0.000 1.136 126 I CA 0.838 62.131 61.300 -0.012 0.000 1.425 126 I CB -0.337 37.668 38.000 0.008 0.000 1.079 126 I HN 0.611 nan 8.210 nan 0.000 0.425 127 A N 1.496 124.316 122.820 0.000 0.000 1.845 127 A HA -0.264 4.056 4.320 -0.000 0.000 0.215 127 A C 2.416 180.000 177.584 -0.001 0.000 1.195 127 A CA 2.423 54.464 52.037 0.005 0.000 0.616 127 A CB -1.622 17.386 19.000 0.013 0.000 0.832 127 A HN 0.485 nan 8.150 nan 0.000 0.443 128 N N -0.317 118.382 118.700 -0.002 0.000 2.188 128 N HA -0.214 4.525 4.740 -0.000 0.000 0.184 128 N C 2.084 177.591 175.510 -0.005 0.000 1.018 128 N CA 1.751 54.799 53.050 -0.003 0.000 0.858 128 N CB -0.634 37.851 38.487 -0.003 0.000 0.989 128 N HN 0.788 nan 8.380 nan 0.000 0.426 129 Q N -0.157 119.638 119.800 -0.008 0.000 2.030 129 Q HA -0.043 4.296 4.340 -0.000 0.000 0.204 129 Q C 1.512 177.505 176.000 -0.011 0.000 0.986 129 Q CA 1.425 57.222 55.803 -0.010 0.000 0.843 129 Q CB -0.205 28.525 28.738 -0.013 0.000 0.904 129 Q HN 0.699 nan 8.270 nan 0.000 0.420 130 L N 0.085 121.298 121.223 -0.017 0.000 2.612 130 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 130 L C 0.918 177.780 176.870 -0.013 0.000 1.140 130 L CA 0.232 55.059 54.840 -0.021 0.000 0.896 130 L CB -0.128 41.906 42.059 -0.042 0.000 1.065 130 L HN 0.516 nan 8.230 nan 0.000 0.447 131 G N 1.464 110.259 108.800 -0.007 0.000 2.338 131 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.296 131 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.296 131 G C -0.286 174.614 174.900 0.001 0.000 1.040 131 G CA 0.226 45.325 45.100 -0.002 0.000 1.004 131 G HN 0.328 nan 8.290 nan 0.000 0.509 132 L N -1.121 120.103 121.223 0.002 0.000 2.409 132 L HA 0.590 4.930 4.340 -0.000 0.000 0.262 132 L C 0.183 177.063 176.870 0.016 0.000 0.992 132 L CA -1.523 53.323 54.840 0.009 0.000 0.817 132 L CB 1.429 43.492 42.059 0.006 0.000 1.350 132 L HN -0.021 nan 8.230 nan 0.000 0.411 133 E N 2.522 122.735 120.200 0.022 0.000 2.442 133 E HA -0.025 4.325 4.350 -0.000 0.000 0.262 133 E C 0.374 176.996 176.600 0.037 0.000 1.004 133 E CA -0.153 56.263 56.400 0.026 0.000 0.928 133 E CB 0.564 30.281 29.700 0.028 0.000 0.937 133 E HN 0.493 nan 8.360 nan 0.000 0.446 134 K N 2.602 123.022 120.400 0.033 0.000 2.362 134 K HA -0.141 4.179 4.320 -0.000 0.000 0.200 134 K C 0.515 177.150 176.600 0.059 0.000 1.046 134 K CA 0.911 57.223 56.287 0.041 0.000 0.952 134 K CB 0.004 32.519 32.500 0.026 0.000 0.753 134 K HN 0.349 nan 8.250 nan 0.000 0.466 135 D N 1.880 122.313 120.400 0.055 0.000 2.084 135 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 135 D C 2.216 178.572 176.300 0.094 0.000 0.990 135 D CA 1.152 55.191 54.000 0.065 0.000 0.826 135 D CB -0.415 40.415 40.800 0.050 0.000 0.971 135 D HN 0.013 nan 8.370 nan 0.000 0.453 136 V N 1.644 121.613 119.914 0.092 0.000 2.278 136 V HA -0.255 3.864 4.120 -0.000 0.000 0.251 136 V C 2.824 179.032 176.094 0.189 0.000 1.062 136 V CA 1.386 63.758 62.300 0.120 0.000 1.038 136 V CB -0.641 31.236 31.823 0.090 0.000 0.646 136 V HN 0.048 nan 8.190 nan 0.000 0.447 137 V N -0.408 119.612 119.914 0.177 0.000 2.295 137 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 137 V C 2.563 178.915 176.094 0.429 0.000 1.049 137 V CA 2.179 64.643 62.300 0.274 0.000 1.024 137 V CB -0.832 31.108 31.823 0.194 0.000 0.648 137 V HN 0.450 nan 8.190 nan 0.000 0.447 138 R N -0.270 120.391 120.500 0.268 0.000 2.094 138 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 138 R C 2.290 178.754 176.300 0.273 0.000 1.137 138 R CA 1.853 58.097 56.100 0.240 0.000 0.943 138 R CB -0.784 29.595 30.300 0.131 0.000 0.850 138 R HN 0.413 nan 8.270 nan 0.000 0.433 139 V N -0.220 119.822 119.914 0.213 0.000 2.287 139 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 139 V C 1.909 178.115 176.094 0.187 0.000 1.053 139 V CA 2.004 64.401 62.300 0.162 0.000 1.027 139 V CB -0.573 31.320 31.823 0.118 0.000 0.646 139 V HN 0.507 nan 8.190 nan 0.000 0.447 140 W N 0.119 121.454 121.300 0.058 0.000 2.335 140 W HA -0.237 4.423 4.660 -0.001 0.000 0.311 140 W C 2.188 178.659 176.519 -0.080 0.000 1.213 140 W CA 1.752 59.070 57.345 -0.044 0.000 1.274 140 W CB -0.391 29.008 29.460 -0.102 0.000 1.148 140 W HN 0.244 nan 8.180 nan 0.000 0.498 141 F N 0.517 120.771 119.950 0.507 0.000 2.365 141 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 141 F C 2.834 178.724 175.800 0.151 0.000 1.090 141 F CA 1.783 60.036 58.000 0.422 0.000 1.408 141 F CB -0.975 38.270 39.000 0.408 0.000 1.060 141 F HN 0.048 nan 8.300 nan 0.000 0.534 142 S N 0.291 116.129 115.700 0.230 0.000 2.348 142 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 142 S C 1.981 176.564 174.600 -0.029 0.000 1.033 142 S CA 1.365 59.629 58.200 0.107 0.000 0.974 142 S CB -0.568 62.685 63.200 0.088 0.000 0.868 142 S HN 0.198 nan 8.310 nan 0.000 0.459 143 N N 0.922 119.544 118.700 -0.131 0.000 2.061 143 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 143 N C 1.900 177.187 175.510 -0.372 0.000 1.030 143 N CA 1.279 54.184 53.050 -0.242 0.000 0.856 143 N CB -0.344 37.967 38.487 -0.294 0.000 1.023 143 N HN 0.402 nan 8.380 nan 0.000 0.424 144 R N 1.660 121.775 120.500 -0.642 0.000 2.105 144 R HA 0.046 4.386 4.340 -0.000 0.000 0.239 144 R C 2.047 178.094 176.300 -0.422 0.000 1.135 144 R CA 1.266 56.866 56.100 -0.833 0.000 0.967 144 R CB -0.255 29.136 30.300 -1.515 0.000 0.861 144 R HN 0.252 nan 8.270 nan 0.000 0.442 145 R N -0.220 120.221 120.500 -0.099 0.000 2.096 145 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 145 R C 2.311 178.621 176.300 0.016 0.000 1.127 145 R CA 1.833 58.000 56.100 0.112 0.000 0.968 145 R CB -0.195 30.208 30.300 0.172 0.000 0.861 145 R HN 0.462 nan 8.270 nan 0.000 0.440 146 Q N 0.342 120.113 119.800 -0.049 0.000 2.119 146 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 146 Q C 2.487 178.448 176.000 -0.066 0.000 0.972 146 Q CA 1.754 57.529 55.803 -0.047 0.000 0.847 146 Q CB -0.233 28.471 28.738 -0.056 0.000 0.903 146 Q HN 0.339 nan 8.270 nan 0.000 0.433 147 K N 1.288 121.613 120.400 -0.125 0.000 2.103 147 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 147 K C 2.006 178.562 176.600 -0.073 0.000 1.048 147 K CA 1.566 57.778 56.287 -0.124 0.000 0.930 147 K CB -1.651 30.727 32.500 -0.203 0.000 0.716 147 K HN 0.453 nan 8.250 nan 0.000 0.444 148 G N 0.749 109.522 108.800 -0.046 0.000 2.701 148 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 148 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 148 G C 2.040 176.951 174.900 0.019 0.000 1.297 148 G CA 2.729 47.844 45.100 0.026 0.000 0.807 148 G HN 0.794 nan 8.290 nan 0.000 0.608 149 K N 0.318 120.731 120.400 0.022 0.000 2.366 149 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 149 K C 1.769 178.370 176.600 0.002 0.000 1.045 149 K CA 2.389 58.685 56.287 0.015 0.000 0.934 149 K CB -1.154 31.355 32.500 0.015 0.000 0.746 149 K HN 0.920 nan 8.250 nan 0.000 0.470 150 R N 0.000 120.494 120.500 -0.010 0.000 2.786 150 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 150 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 150 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 150 R HN 0.000 nan 8.270 nan 0.000 0.535