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 1jzk_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 V N 6.062 125.893 119.914 -0.139 0.000 2.407 3 V HA -0.073 4.047 4.120 0.001 0.000 0.248 3 V C 1.551 177.464 176.094 -0.303 0.000 1.055 3 V CA 2.125 64.253 62.300 -0.287 0.000 1.049 3 V CB -0.826 30.733 31.823 -0.440 0.000 0.662 3 V HN 0.941 nan 8.190 nan 0.000 0.455 4 Y N 0.650 120.915 120.300 -0.059 0.000 2.224 4 Y HA -0.148 4.402 4.550 0.001 0.000 0.289 4 Y C 2.552 178.421 175.900 -0.052 0.000 1.146 4 Y CA 1.840 59.908 58.100 -0.053 0.000 1.182 4 Y CB -0.515 37.920 38.460 -0.041 0.000 0.983 4 Y HN 0.347 nan 8.280 nan 0.000 0.524 5 D N -0.519 119.933 120.400 0.087 0.000 2.194 5 D HA -0.050 4.590 4.640 0.001 0.000 0.204 5 D C 2.238 178.529 176.300 -0.015 0.000 0.964 5 D CA 1.140 55.160 54.000 0.033 0.000 0.846 5 D CB -0.260 40.557 40.800 0.028 0.000 0.962 5 D HN 0.344 nan 8.370 nan 0.000 0.490 6 A N 1.343 124.134 122.820 -0.049 0.000 1.930 6 A HA -0.001 4.320 4.320 0.001 0.000 0.217 6 A C 2.319 179.847 177.584 -0.094 0.000 1.175 6 A CA 1.772 53.763 52.037 -0.076 0.000 0.627 6 A CB -0.504 18.433 19.000 -0.106 0.000 0.815 6 A HN 0.215 nan 8.150 nan 0.000 0.443 7 A N -0.190 122.565 122.820 -0.109 0.000 2.019 7 A HA 0.201 4.522 4.320 0.001 0.000 0.219 7 A C 2.343 179.882 177.584 -0.075 0.000 1.164 7 A CA 1.753 53.721 52.037 -0.115 0.000 0.644 7 A CB -0.758 18.169 19.000 -0.122 0.000 0.805 7 A HN 1.030 nan 8.150 nan 0.000 0.449 8 A N -1.244 121.549 122.820 -0.045 0.000 2.119 8 A HA -0.089 4.231 4.320 0.001 0.000 0.217 8 A C 1.972 179.532 177.584 -0.040 0.000 1.153 8 A CA 1.143 53.162 52.037 -0.031 0.000 0.692 8 A CB -0.317 18.677 19.000 -0.011 0.000 0.799 8 A HN 0.500 nan 8.150 nan 0.000 0.458 9 Q N -0.242 119.528 119.800 -0.050 0.000 2.291 9 Q HA 0.004 4.344 4.340 0.001 0.000 0.205 9 Q C 0.283 176.246 176.000 -0.061 0.000 0.970 9 Q CA 0.524 56.297 55.803 -0.050 0.000 0.876 9 Q CB -0.302 28.404 28.738 -0.053 0.000 0.935 9 Q HN 0.640 nan 8.270 nan 0.000 0.455 10 L N 3.140 124.317 121.223 -0.078 0.000 2.448 10 L HA 0.063 4.403 4.340 0.001 0.000 0.278 10 L C 0.821 177.649 176.870 -0.070 0.000 1.201 10 L CA -0.312 54.474 54.840 -0.090 0.000 1.036 10 L CB -0.615 41.373 42.059 -0.118 0.000 1.325 10 L HN 0.051 nan 8.230 nan 0.000 0.441 11 T N -1.418 113.100 114.554 -0.059 0.000 2.788 11 T HA 0.371 4.722 4.350 0.001 0.000 0.280 11 T C 1.474 176.147 174.700 -0.045 0.000 0.984 11 T CA -0.102 61.971 62.100 -0.045 0.000 0.972 11 T CB 1.712 70.558 68.868 -0.037 0.000 1.039 11 T HN 0.436 nan 8.240 nan 0.000 0.530 12 A N 0.832 123.632 122.820 -0.033 0.000 1.903 12 A HA -0.173 4.148 4.320 0.001 0.000 0.219 12 A C 2.084 179.653 177.584 -0.025 0.000 1.191 12 A CA 2.066 54.087 52.037 -0.026 0.000 0.638 12 A CB -1.172 17.818 19.000 -0.017 0.000 0.823 12 A HN 0.943 nan 8.150 nan 0.000 0.451 13 D N -0.465 119.919 120.400 -0.026 0.000 2.144 13 D HA -0.081 4.559 4.640 0.001 0.000 0.200 13 D C 2.100 178.377 176.300 -0.037 0.000 0.978 13 D CA 1.473 55.458 54.000 -0.025 0.000 0.833 13 D CB -0.318 40.465 40.800 -0.029 0.000 0.961 13 D HN 0.269 nan 8.370 nan 0.000 0.470 14 V N 1.620 121.501 119.914 -0.054 0.000 2.358 14 V HA -0.221 3.900 4.120 0.001 0.000 0.246 14 V C 2.390 178.429 176.094 -0.092 0.000 1.047 14 V CA 1.471 63.725 62.300 -0.078 0.000 1.035 14 V CB -0.351 31.417 31.823 -0.091 0.000 0.658 14 V HN 0.149 nan 8.190 nan 0.000 0.452 15 K N 0.212 120.562 120.400 -0.084 0.000 2.097 15 K HA -0.246 4.074 4.320 0.001 0.000 0.206 15 K C 2.253 178.826 176.600 -0.046 0.000 1.049 15 K CA 1.674 57.907 56.287 -0.090 0.000 0.933 15 K CB -0.212 32.245 32.500 -0.072 0.000 0.717 15 K HN 0.372 nan 8.250 nan 0.000 0.442 16 K N 1.128 121.523 120.400 -0.008 0.000 2.097 16 K HA -0.155 4.166 4.320 0.001 0.000 0.205 16 K C 1.417 178.077 176.600 0.099 0.000 1.050 16 K CA 1.670 57.981 56.287 0.040 0.000 0.938 16 K CB 0.133 32.659 32.500 0.044 0.000 0.718 16 K HN 0.007 nan 8.250 nan 0.000 0.442 17 D N 0.761 121.218 120.400 0.095 0.000 2.144 17 D HA -0.119 4.521 4.640 0.001 0.000 0.200 17 D C 1.934 178.387 176.300 0.256 0.000 0.978 17 D CA 0.855 55.000 54.000 0.241 0.000 0.833 17 D CB -0.010 40.834 40.800 0.073 0.000 0.961 17 D HN 0.231 nan 8.370 nan 0.000 0.470 18 L N 0.425 121.654 121.223 0.010 0.000 2.017 18 L HA -0.124 4.216 4.340 0.001 0.000 0.208 18 L C 2.629 179.530 176.870 0.052 0.000 1.073 18 L CA 1.135 55.867 54.840 -0.179 0.000 0.745 18 L CB -0.210 41.574 42.059 -0.457 0.000 0.894 18 L HN -0.060 nan 8.230 nan 0.000 0.432 19 R N -0.143 120.394 120.500 0.062 0.000 2.073 19 R HA -0.151 4.190 4.340 0.001 0.000 0.234 19 R C 1.941 178.353 176.300 0.187 0.000 1.134 19 R CA 1.535 57.718 56.100 0.138 0.000 0.952 19 R CB -0.415 29.938 30.300 0.088 0.000 0.850 19 R HN 0.380 nan 8.270 nan 0.000 0.433 20 D N 0.233 120.740 120.400 0.178 0.000 2.117 20 D HA -0.125 4.516 4.640 0.001 0.000 0.197 20 D C 2.065 178.404 176.300 0.066 0.000 0.987 20 D CA 1.886 55.989 54.000 0.173 0.000 0.829 20 D CB -0.189 40.769 40.800 0.263 0.000 0.961 20 D HN 0.240 nan 8.370 nan 0.000 0.460 21 S N -0.389 115.304 115.700 -0.012 0.000 2.395 21 S HA -0.125 4.346 4.470 0.001 0.000 0.225 21 S C 2.011 176.507 174.600 -0.173 0.000 1.027 21 S CA 0.174 58.061 58.200 -0.523 0.000 0.965 21 S CB -0.897 62.071 63.200 -0.386 0.000 0.812 21 S HN 0.502 nan 8.310 nan 0.000 0.482 22 W N 2.953 124.270 121.300 0.029 0.000 2.425 22 W HA -0.027 4.633 4.660 0.001 0.000 0.277 22 W C 2.008 178.510 176.519 -0.027 0.000 1.231 22 W CA 1.394 58.789 57.345 0.083 0.000 1.248 22 W CB -0.153 29.421 29.460 0.189 0.000 1.117 22 W HN 0.404 nan 8.180 nan 0.000 0.568 23 K N 0.458 120.822 120.400 -0.061 0.000 2.152 23 K HA -0.188 4.132 4.320 0.001 0.000 0.206 23 K C 1.640 178.094 176.600 -0.242 0.000 1.048 23 K CA 1.772 57.974 56.287 -0.142 0.000 0.933 23 K CB -0.161 32.333 32.500 -0.011 0.000 0.721 23 K HN 0.075 nan 8.250 nan 0.000 0.447 24 V N 1.810 121.576 119.914 -0.245 0.000 2.374 24 V HA -0.152 3.968 4.120 0.001 0.000 0.241 24 V C 2.200 178.094 176.094 -0.333 0.000 1.034 24 V CA 1.453 63.621 62.300 -0.220 0.000 1.037 24 V CB -0.318 31.450 31.823 -0.092 0.000 0.682 24 V HN 0.450 nan 8.190 nan 0.000 0.463 25 I N -0.250 120.058 120.570 -0.437 0.000 2.546 25 I HA 0.065 4.236 4.170 0.001 0.000 0.255 25 I C 2.094 177.786 176.117 -0.708 0.000 1.163 25 I CA 1.767 62.789 61.300 -0.462 0.000 1.457 25 I CB -0.847 36.911 38.000 -0.403 0.000 1.092 25 I HN 0.236 nan 8.210 nan 0.000 0.434 26 G N 1.251 109.326 108.800 -1.209 0.000 2.712 26 G HA2 -0.123 3.837 3.960 0.001 0.000 0.212 26 G HA3 -0.123 3.837 3.960 0.001 0.000 0.212 26 G C 1.699 176.136 174.900 -0.771 0.000 1.142 26 G CA 0.652 44.775 45.100 -1.628 0.000 0.789 26 G HN 0.583 nan 8.290 nan 0.000 0.535 27 S N -0.400 114.984 115.700 -0.527 0.000 2.423 27 S HA -0.057 4.413 4.470 0.001 0.000 0.231 27 S C 0.814 175.276 174.600 -0.229 0.000 1.014 27 S CA 1.033 59.051 58.200 -0.304 0.000 0.965 27 S CB 0.177 63.246 63.200 -0.219 0.000 0.785 27 S HN 0.211 nan 8.310 nan 0.000 0.495 28 D N 0.565 120.815 120.400 -0.249 0.000 2.443 28 D HA 0.361 5.002 4.640 0.001 0.000 0.281 28 D C 0.559 176.751 176.300 -0.180 0.000 1.210 28 D CA -0.464 53.434 54.000 -0.170 0.000 0.875 28 D CB 0.682 41.404 40.800 -0.131 0.000 1.125 28 D HN 0.095 nan 8.370 nan 0.000 0.503 29 K N 1.166 121.457 120.400 -0.181 0.000 2.057 29 K HA -0.162 4.158 4.320 0.001 0.000 0.207 29 K C 1.729 178.282 176.600 -0.078 0.000 1.049 29 K CA 0.951 57.141 56.287 -0.162 0.000 0.931 29 K CB 0.324 32.702 32.500 -0.204 0.000 0.714 29 K HN 0.199 nan 8.250 nan 0.000 0.440 30 K N 0.536 120.912 120.400 -0.041 0.000 2.025 30 K HA -0.121 4.199 4.320 0.001 0.000 0.207 30 K C 2.215 178.797 176.600 -0.029 0.000 1.049 30 K CA 1.584 57.864 56.287 -0.012 0.000 0.933 30 K CB -0.302 32.201 32.500 0.005 0.000 0.714 30 K HN 0.208 nan 8.250 nan 0.000 0.438 31 G N 1.023 109.794 108.800 -0.049 0.000 2.433 31 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 31 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 31 G C 1.303 176.162 174.900 -0.068 0.000 1.186 31 G CA 0.906 45.974 45.100 -0.054 0.000 0.779 31 G HN 0.311 nan 8.290 nan 0.000 0.543 32 N N 1.164 119.807 118.700 -0.095 0.000 2.331 32 N HA -0.049 4.692 4.740 0.001 0.000 0.180 32 N C 2.307 177.769 175.510 -0.081 0.000 1.019 32 N CA 1.050 54.036 53.050 -0.108 0.000 0.881 32 N CB -0.494 37.899 38.487 -0.157 0.000 0.972 32 N HN 0.329 nan 8.380 nan 0.000 0.435 33 G N 1.045 109.810 108.800 -0.059 0.000 2.421 33 G HA2 -0.165 3.796 3.960 0.001 0.000 0.216 33 G HA3 -0.165 3.796 3.960 0.001 0.000 0.216 33 G C 1.681 176.568 174.900 -0.022 0.000 1.171 33 G CA 0.618 45.703 45.100 -0.025 0.000 0.775 33 G HN 0.171 nan 8.290 nan 0.000 0.543 34 V N 1.562 121.462 119.914 -0.023 0.000 2.427 34 V HA -0.099 4.021 4.120 0.001 0.000 0.248 34 V C 3.307 179.369 176.094 -0.055 0.000 1.051 34 V CA 1.889 64.178 62.300 -0.018 0.000 1.048 34 V CB -0.764 31.058 31.823 -0.002 0.000 0.666 34 V HN 0.475 nan 8.190 nan 0.000 0.456 35 A N -0.232 122.546 122.820 -0.069 0.000 1.902 35 A HA -0.160 4.160 4.320 0.001 0.000 0.217 35 A C 2.238 179.734 177.584 -0.146 0.000 1.181 35 A CA 1.750 53.731 52.037 -0.094 0.000 0.623 35 A CB -0.512 18.432 19.000 -0.092 0.000 0.818 35 A HN 0.488 nan 8.150 nan 0.000 0.443 36 L N -1.099 120.035 121.223 -0.149 0.000 2.017 36 L HA -0.228 4.113 4.340 0.001 0.000 0.208 36 L C 2.878 179.539 176.870 -0.348 0.000 1.073 36 L CA 1.321 56.020 54.840 -0.234 0.000 0.745 36 L CB -0.447 41.568 42.059 -0.073 0.000 0.894 36 L HN 0.350 nan 8.230 nan 0.000 0.432 37 M N -0.543 118.908 119.600 -0.249 0.000 2.117 37 M HA -0.142 4.338 4.480 0.001 0.000 0.262 37 M C 2.593 178.507 176.300 -0.644 0.000 1.065 37 M CA 2.331 57.341 55.300 -0.484 0.000 1.114 37 M CB -1.653 30.767 32.600 -0.301 0.000 1.361 37 M HN 0.444 nan 8.290 nan 0.000 0.408 38 T N -2.584 111.807 114.554 -0.272 0.000 2.833 38 T HA -0.095 4.256 4.350 0.001 0.000 0.269 38 T C 1.758 176.379 174.700 -0.132 0.000 1.054 38 T CA 1.929 63.969 62.100 -0.101 0.000 1.135 38 T CB -0.860 67.997 68.868 -0.018 0.000 0.869 38 T HN 0.293 nan 8.240 nan 0.000 0.466 39 T N 2.079 116.508 114.554 -0.208 0.000 2.821 39 T HA 0.098 4.448 4.350 0.001 0.000 0.267 39 T C 1.757 176.318 174.700 -0.230 0.000 1.046 39 T CA 1.032 63.019 62.100 -0.190 0.000 1.139 39 T CB -0.452 68.287 68.868 -0.216 0.000 0.871 39 T HN 0.256 nan 8.240 nan 0.000 0.454 40 L N 0.705 121.690 121.223 -0.398 0.000 2.017 40 L HA 0.020 4.360 4.340 0.001 0.000 0.208 40 L C 1.821 178.612 176.870 -0.133 0.000 1.073 40 L CA 1.839 56.451 54.840 -0.380 0.000 0.745 40 L CB -0.836 40.878 42.059 -0.575 0.000 0.894 40 L HN 0.125 nan 8.230 nan 0.000 0.432 41 F N 0.023 119.938 119.950 -0.058 0.000 2.234 41 F HA -0.002 4.525 4.527 0.001 0.000 0.299 41 F C 2.515 178.307 175.800 -0.015 0.000 1.087 41 F CA 0.702 58.691 58.000 -0.018 0.000 1.340 41 F CB -1.663 37.315 39.000 -0.035 0.000 1.031 41 F HN 0.215 nan 8.300 nan 0.000 0.500 42 A N -0.157 122.740 122.820 0.129 0.000 1.897 42 A HA -0.102 4.219 4.320 0.001 0.000 0.215 42 A C 1.852 179.459 177.584 0.039 0.000 1.181 42 A CA 1.750 53.826 52.037 0.066 0.000 0.620 42 A CB -0.588 18.425 19.000 0.022 0.000 0.821 42 A HN 0.215 nan 8.150 nan 0.000 0.443 43 D N -0.545 119.862 120.400 0.011 0.000 2.305 43 D HA 0.033 4.674 4.640 0.001 0.000 0.206 43 D C -0.236 176.083 176.300 0.031 0.000 0.974 43 D CA 0.703 54.705 54.000 0.004 0.000 0.871 43 D CB -0.137 40.643 40.800 -0.033 0.000 0.947 43 D HN 0.445 nan 8.370 nan 0.000 0.516 44 N N 0.741 119.479 118.700 0.063 0.000 2.703 44 N HA 0.011 4.751 4.740 0.001 0.000 0.283 44 N C 0.855 176.461 175.510 0.159 0.000 1.851 44 N CA -0.133 52.978 53.050 0.101 0.000 0.826 44 N CB 1.205 39.757 38.487 0.108 0.000 1.239 44 N HN -0.094 nan 8.380 nan 0.000 0.495 45 Q N 1.506 121.381 119.800 0.126 0.000 2.268 45 Q HA -0.266 4.075 4.340 0.001 0.000 0.210 45 Q C 1.275 177.345 176.000 0.117 0.000 0.988 45 Q CA 1.582 57.458 55.803 0.122 0.000 0.883 45 Q CB 0.234 29.012 28.738 0.068 0.000 0.911 45 Q HN 0.614 nan 8.270 nan 0.000 0.430 46 E N 0.319 120.585 120.200 0.111 0.000 2.333 46 E HA -0.146 4.204 4.350 0.001 0.000 0.198 46 E C 1.591 178.269 176.600 0.129 0.000 1.007 46 E CA 1.633 58.085 56.400 0.087 0.000 0.845 46 E CB -0.591 29.154 29.700 0.075 0.000 0.766 46 E HN 0.502 nan 8.360 nan 0.000 0.507 47 T N -0.964 113.752 114.554 0.269 0.000 3.055 47 T HA 0.095 4.445 4.350 0.001 0.000 0.265 47 T C 2.127 177.141 174.700 0.523 0.000 1.111 47 T CA 0.359 62.741 62.100 0.470 0.000 1.118 47 T CB -0.528 68.702 68.868 0.605 0.000 0.909 47 T HN 0.144 nan 8.240 nan 0.000 0.501 48 I N 1.916 122.675 120.570 0.315 0.000 2.399 48 I HA -0.101 4.069 4.170 0.001 0.000 0.254 48 I C 2.899 179.072 176.117 0.094 0.000 1.146 48 I CA 1.295 62.650 61.300 0.091 0.000 1.412 48 I CB -0.812 37.096 38.000 -0.152 0.000 1.076 48 I HN 0.448 nan 8.210 nan 0.000 0.432 49 G N 0.017 108.816 108.800 -0.002 0.000 2.448 49 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 49 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 49 G C 1.340 176.138 174.900 -0.170 0.000 1.127 49 G CA 0.532 45.553 45.100 -0.132 0.000 0.766 49 G HN 0.339 nan 8.290 nan 0.000 0.552 50 Y N -0.680 119.569 120.300 -0.086 0.000 2.516 50 Y HA 0.218 4.768 4.550 0.001 0.000 0.291 50 Y C 1.156 176.747 175.900 -0.514 0.000 1.131 50 Y CA 0.042 57.943 58.100 -0.331 0.000 1.281 50 Y CB -0.009 38.146 38.460 -0.508 0.000 1.013 50 Y HN 0.183 nan 8.280 nan 0.000 0.554 51 F N -0.558 119.461 119.950 0.114 0.000 2.837 51 F HA 0.243 4.770 4.527 0.001 0.000 0.298 51 F C 1.390 177.159 175.800 -0.051 0.000 1.161 51 F CA -0.667 57.343 58.000 0.017 0.000 1.353 51 F CB -0.200 38.812 39.000 0.020 0.000 0.951 51 F HN -0.154 nan 8.300 nan 0.000 0.508 52 K N 0.436 120.864 120.400 0.045 0.000 2.113 52 K HA -0.233 4.088 4.320 0.001 0.000 0.208 52 K C 2.245 178.855 176.600 0.017 0.000 1.047 52 K CA 1.266 57.558 56.287 0.008 0.000 0.928 52 K CB -0.111 32.376 32.500 -0.021 0.000 0.716 52 K HN 0.277 nan 8.250 nan 0.000 0.446 53 R N 1.302 121.818 120.500 0.027 0.000 2.127 53 R HA -0.109 4.232 4.340 0.001 0.000 0.238 53 R C 1.950 178.275 176.300 0.042 0.000 1.134 53 R CA 1.043 57.160 56.100 0.028 0.000 0.975 53 R CB -0.159 30.158 30.300 0.029 0.000 0.865 53 R HN 0.195 nan 8.270 nan 0.000 0.447 54 L N -0.240 121.022 121.223 0.065 0.000 2.465 54 L HA 0.092 4.433 4.340 0.001 0.000 0.224 54 L C 1.458 178.343 176.870 0.025 0.000 1.145 54 L CA 0.518 55.393 54.840 0.059 0.000 0.834 54 L CB -0.610 41.500 42.059 0.085 0.000 0.944 54 L HN 0.538 nan 8.230 nan 0.000 0.451 55 G N 0.921 109.724 108.800 0.006 0.000 2.498 55 G HA2 -0.355 3.606 3.960 0.001 0.000 0.245 55 G HA3 -0.355 3.606 3.960 0.001 0.000 0.245 55 G C -0.105 174.772 174.900 -0.038 0.000 1.204 55 G CA 0.073 45.167 45.100 -0.011 0.000 0.933 55 G HN 0.356 nan 8.290 nan 0.000 0.574 56 N N 1.113 119.794 118.700 -0.032 0.000 2.448 56 N HA 0.336 5.076 4.740 0.001 0.000 0.250 56 N C 1.670 177.150 175.510 -0.050 0.000 1.136 56 N CA 0.775 53.797 53.050 -0.047 0.000 0.953 56 N CB 0.994 39.464 38.487 -0.028 0.000 1.251 56 N HN 1.418 nan 8.380 nan 0.000 0.502 57 V N 1.358 121.206 119.914 -0.110 0.000 3.141 57 V HA -0.099 4.021 4.120 0.001 0.000 0.265 57 V C 1.793 177.877 176.094 -0.016 0.000 1.126 57 V CA 1.558 63.799 62.300 -0.098 0.000 1.141 57 V CB -1.119 30.470 31.823 -0.390 0.000 0.743 57 V HN 0.633 nan 8.190 nan 0.000 0.492 58 S N 0.277 115.959 115.700 -0.030 0.000 2.474 58 S HA -0.181 4.289 4.470 0.001 0.000 0.235 58 S C 1.798 176.408 174.600 0.016 0.000 0.997 58 S CA 1.230 59.432 58.200 0.004 0.000 0.949 58 S CB -0.638 62.556 63.200 -0.009 0.000 0.766 58 S HN 0.744 nan 8.310 nan 0.000 0.517 59 Q N 1.241 121.048 119.800 0.013 0.000 2.488 59 Q HA 0.211 4.551 4.340 0.001 0.000 0.211 59 Q C 1.737 177.754 176.000 0.028 0.000 0.967 59 Q CA 0.201 56.014 55.803 0.017 0.000 0.926 59 Q CB -0.616 28.130 28.738 0.013 0.000 0.992 59 Q HN 0.734 nan 8.270 nan 0.000 0.506 60 G N 1.806 110.633 108.800 0.045 0.000 2.672 60 G HA2 -0.476 3.484 3.960 0.001 0.000 0.324 60 G HA3 -0.476 3.484 3.960 0.001 0.000 0.324 60 G C 0.712 175.639 174.900 0.045 0.000 1.286 60 G CA 0.787 45.919 45.100 0.052 0.000 1.004 60 G HN 0.362 nan 8.290 nan 0.000 0.548 61 M N 1.126 120.745 119.600 0.032 0.000 2.195 61 M HA 0.055 4.535 4.480 0.001 0.000 0.260 61 M C 2.721 179.038 176.300 0.028 0.000 1.066 61 M CA 2.914 58.230 55.300 0.028 0.000 1.089 61 M CB -0.731 31.878 32.600 0.016 0.000 1.377 61 M HN 1.214 nan 8.290 nan 0.000 0.411 62 A N -0.435 122.400 122.820 0.024 0.000 2.168 62 A HA -0.048 4.273 4.320 0.001 0.000 0.215 62 A C 1.153 178.752 177.584 0.026 0.000 1.152 62 A CA 0.668 52.718 52.037 0.022 0.000 0.716 62 A CB -0.913 18.096 19.000 0.016 0.000 0.794 62 A HN 0.584 nan 8.150 nan 0.000 0.465 63 N N 0.876 119.596 118.700 0.034 0.000 2.415 63 N HA 0.040 4.781 4.740 0.001 0.000 0.246 63 N C -0.355 175.184 175.510 0.048 0.000 1.078 63 N CA -0.169 52.904 53.050 0.038 0.000 0.942 63 N CB 0.563 39.075 38.487 0.042 0.000 1.140 63 N HN 0.164 nan 8.380 nan 0.000 0.501 64 D N 3.528 123.954 120.400 0.043 0.000 2.116 64 D HA -0.190 4.450 4.640 0.001 0.000 0.193 64 D C 1.233 177.573 176.300 0.066 0.000 0.998 64 D CA 1.523 55.552 54.000 0.048 0.000 0.836 64 D CB 0.359 41.183 40.800 0.039 0.000 0.951 64 D HN 0.611 nan 8.370 nan 0.000 0.449 65 K N 0.043 120.484 120.400 0.068 0.000 2.063 65 K HA -0.140 4.180 4.320 0.001 0.000 0.208 65 K C 2.123 178.801 176.600 0.129 0.000 1.048 65 K CA 0.502 56.843 56.287 0.090 0.000 0.928 65 K CB -0.204 32.341 32.500 0.074 0.000 0.713 65 K HN 0.056 nan 8.250 nan 0.000 0.442 66 L N 1.346 122.639 121.223 0.118 0.000 2.109 66 L HA -0.090 4.250 4.340 0.001 0.000 0.207 66 L C 2.320 179.285 176.870 0.158 0.000 1.086 66 L CA 1.511 56.443 54.840 0.154 0.000 0.760 66 L CB -0.325 41.811 42.059 0.130 0.000 0.910 66 L HN 0.002 nan 8.230 nan 0.000 0.437 67 R N -0.801 119.765 120.500 0.110 0.000 2.075 67 R HA -0.095 4.245 4.340 0.001 0.000 0.232 67 R C 2.168 178.528 176.300 0.099 0.000 1.126 67 R CA 1.270 57.423 56.100 0.088 0.000 0.963 67 R CB -0.682 29.656 30.300 0.063 0.000 0.858 67 R HN 0.540 nan 8.270 nan 0.000 0.435 68 G N -0.776 108.091 108.800 0.111 0.000 2.418 68 G HA2 -0.335 3.625 3.960 0.001 0.000 0.217 68 G HA3 -0.335 3.625 3.960 0.001 0.000 0.217 68 G C 1.238 176.222 174.900 0.140 0.000 1.158 68 G CA 1.268 46.435 45.100 0.111 0.000 0.771 68 G HN 0.491 nan 8.290 nan 0.000 0.545 69 H N 0.803 119.931 119.070 0.097 0.000 2.357 69 H HA 0.036 4.593 4.556 0.001 0.000 0.301 69 H C 2.704 178.100 175.328 0.114 0.000 1.082 69 H CA 1.872 57.992 56.048 0.120 0.000 1.342 69 H CB -0.057 29.793 29.762 0.145 0.000 1.389 69 H HN 0.269 nan 8.280 nan 0.000 0.511 70 S N 0.047 115.768 115.700 0.036 0.000 2.356 70 S HA -0.125 4.345 4.470 0.001 0.000 0.223 70 S C 2.264 176.850 174.600 -0.023 0.000 1.032 70 S CA 1.462 59.650 58.200 -0.021 0.000 1.005 70 S CB -0.247 62.984 63.200 0.051 0.000 0.867 70 S HN 0.415 nan 8.310 nan 0.000 0.449 71 I N 1.397 121.990 120.570 0.040 0.000 2.226 71 I HA -0.170 4.000 4.170 0.001 0.000 0.245 71 I C 2.432 178.659 176.117 0.184 0.000 1.100 71 I CA 1.164 62.526 61.300 0.104 0.000 1.374 71 I CB -0.823 37.263 38.000 0.144 0.000 1.057 71 I HN 0.267 nan 8.210 nan 0.000 0.413 72 T N 1.383 116.008 114.554 0.120 0.000 2.833 72 T HA -0.165 4.186 4.350 0.001 0.000 0.269 72 T C 1.944 176.693 174.700 0.083 0.000 1.054 72 T CA 1.080 63.264 62.100 0.139 0.000 1.135 72 T CB -0.307 68.599 68.868 0.064 0.000 0.869 72 T HN 0.335 nan 8.240 nan 0.000 0.466 73 L N 0.399 121.579 121.223 -0.073 0.000 2.083 73 L HA -0.075 4.266 4.340 0.001 0.000 0.209 73 L C 2.220 179.068 176.870 -0.037 0.000 1.083 73 L CA 1.287 56.071 54.840 -0.094 0.000 0.752 73 L CB -0.323 41.609 42.059 -0.212 0.000 0.899 73 L HN 0.177 nan 8.230 nan 0.000 0.433 74 M N -1.301 118.294 119.600 -0.009 0.000 2.296 74 M HA -0.187 4.293 4.480 0.001 0.000 0.265 74 M C 2.024 178.267 176.300 -0.095 0.000 1.064 74 M CA 1.531 56.831 55.300 -0.001 0.000 1.109 74 M CB -1.103 31.467 32.600 -0.049 0.000 1.396 74 M HN 0.304 nan 8.290 nan 0.000 0.430 75 Y N 0.081 120.389 120.300 0.014 0.000 2.516 75 Y HA 0.058 4.609 4.550 0.001 0.000 0.291 75 Y C 2.458 178.256 175.900 -0.170 0.000 1.131 75 Y CA 0.946 59.032 58.100 -0.023 0.000 1.281 75 Y CB -0.615 37.839 38.460 -0.009 0.000 1.013 75 Y HN 0.246 nan 8.280 nan 0.000 0.554 76 A N -0.242 122.492 122.820 -0.144 0.000 1.930 76 A HA -0.054 4.267 4.320 0.001 0.000 0.215 76 A C 2.101 179.115 177.584 -0.949 0.000 1.176 76 A CA 0.995 52.743 52.037 -0.481 0.000 0.632 76 A CB -0.777 18.029 19.000 -0.322 0.000 0.819 76 A HN 0.427 nan 8.150 nan 0.000 0.445 77 L N -0.886 119.975 121.223 -0.604 0.000 2.056 77 L HA -0.207 4.133 4.340 0.001 0.000 0.207 77 L C 2.825 179.205 176.870 -0.817 0.000 1.078 77 L CA 1.643 56.116 54.840 -0.613 0.000 0.749 77 L CB -0.512 41.329 42.059 -0.362 0.000 0.901 77 L HN 0.475 nan 8.230 nan 0.000 0.433 78 Q N 0.944 120.369 119.800 -0.624 0.000 2.061 78 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 78 Q C 1.976 177.781 176.000 -0.324 0.000 0.984 78 Q CA 2.128 57.685 55.803 -0.410 0.000 0.846 78 Q CB -0.338 28.414 28.738 0.023 0.000 0.902 78 Q HN 0.343 nan 8.270 nan 0.000 0.421 79 N N -0.611 117.908 118.700 -0.302 0.000 2.069 79 N HA -0.160 4.581 4.740 0.001 0.000 0.191 79 N C 1.355 176.769 175.510 -0.159 0.000 1.031 79 N CA 1.628 54.548 53.050 -0.217 0.000 0.852 79 N CB -0.408 37.926 38.487 -0.256 0.000 1.018 79 N HN 0.273 nan 8.380 nan 0.000 0.423 80 F N 1.110 120.901 119.950 -0.264 0.000 2.134 80 F HA -0.059 4.469 4.527 0.001 0.000 0.299 80 F C 2.320 177.934 175.800 -0.310 0.000 1.097 80 F CA 0.296 58.122 58.000 -0.289 0.000 1.264 80 F CB -0.821 37.974 39.000 -0.340 0.000 1.001 80 F HN 0.046 nan 8.300 nan 0.000 0.479 81 I N 0.250 120.674 120.570 -0.244 0.000 2.226 81 I HA -0.258 3.913 4.170 0.001 0.000 0.245 81 I C 1.866 177.889 176.117 -0.157 0.000 1.100 81 I CA 1.505 62.620 61.300 -0.307 0.000 1.374 81 I CB -1.225 36.424 38.000 -0.586 0.000 1.057 81 I HN 0.101 nan 8.210 nan 0.000 0.413 82 D N 0.450 120.781 120.400 -0.116 0.000 2.310 82 D HA -0.130 4.510 4.640 0.001 0.000 0.212 82 D C 1.859 178.141 176.300 -0.031 0.000 0.965 82 D CA 0.729 54.702 54.000 -0.045 0.000 0.879 82 D CB -0.043 40.746 40.800 -0.018 0.000 0.921 82 D HN 0.372 nan 8.370 nan 0.000 0.510 83 Q N -0.119 119.661 119.800 -0.034 0.000 2.320 83 Q HA 0.166 4.507 4.340 0.001 0.000 0.201 83 Q C 2.120 178.092 176.000 -0.046 0.000 0.910 83 Q CA -0.107 55.682 55.803 -0.023 0.000 0.946 83 Q CB 0.236 28.974 28.738 0.000 0.000 1.062 83 Q HN 0.380 nan 8.270 nan 0.000 0.503 84 L N 0.443 121.626 121.223 -0.066 0.000 2.265 84 L HA -0.168 4.172 4.340 0.001 0.000 0.215 84 L C 1.390 178.227 176.870 -0.055 0.000 1.117 84 L CA 0.883 55.676 54.840 -0.080 0.000 0.782 84 L CB -0.161 41.838 42.059 -0.100 0.000 0.914 84 L HN 0.095 nan 8.230 nan 0.000 0.441 85 D N -0.346 120.032 120.400 -0.037 0.000 2.183 85 D HA -0.086 4.555 4.640 0.001 0.000 0.203 85 D C 0.855 177.142 176.300 -0.022 0.000 0.969 85 D CA 0.935 54.920 54.000 -0.025 0.000 0.842 85 D CB 0.005 40.797 40.800 -0.014 0.000 0.957 85 D HN 0.147 nan 8.370 nan 0.000 0.484 86 N N 0.427 119.114 118.700 -0.022 0.000 2.626 86 N HA 0.099 4.839 4.740 0.001 0.000 0.249 86 N C -1.998 173.499 175.510 -0.022 0.000 1.021 86 N CA -1.798 51.242 53.050 -0.016 0.000 0.886 86 N CB 2.149 40.631 38.487 -0.007 0.000 1.149 86 N HN -0.189 nan 8.380 nan 0.000 0.517 87 P HA -0.128 nan 4.420 nan 0.000 0.217 87 P C 0.440 177.732 177.300 -0.013 0.000 1.148 87 P CA 1.107 64.189 63.100 -0.030 0.000 0.828 87 P CB 0.646 32.334 31.700 -0.020 0.000 0.783 88 D N 0.061 120.467 120.400 0.009 0.000 2.144 88 D HA -0.132 4.508 4.640 0.001 0.000 0.199 88 D C 1.484 177.793 176.300 0.015 0.000 0.984 88 D CA 1.078 55.096 54.000 0.030 0.000 0.834 88 D CB -0.298 40.520 40.800 0.031 0.000 0.955 88 D HN 0.200 nan 8.370 nan 0.000 0.465 89 D N 0.389 120.790 120.400 0.002 0.000 2.162 89 D HA -0.072 4.569 4.640 0.001 0.000 0.203 89 D C 2.207 178.502 176.300 -0.009 0.000 0.967 89 D CA 0.083 54.085 54.000 0.003 0.000 0.840 89 D CB -0.211 40.592 40.800 0.005 0.000 0.972 89 D HN 0.116 nan 8.370 nan 0.000 0.482 90 L N 0.851 122.053 121.223 -0.035 0.000 2.012 90 L HA -0.147 4.193 4.340 0.001 0.000 0.210 90 L C 2.185 178.985 176.870 -0.117 0.000 1.073 90 L CA 1.379 56.174 54.840 -0.074 0.000 0.748 90 L CB -0.493 41.496 42.059 -0.117 0.000 0.891 90 L HN -0.146 nan 8.230 nan 0.000 0.431 91 V N -0.222 119.621 119.914 -0.118 0.000 2.295 91 V HA -0.357 3.763 4.120 0.001 0.000 0.246 91 V C 2.877 178.902 176.094 -0.115 0.000 1.049 91 V CA 1.781 63.976 62.300 -0.175 0.000 1.024 91 V CB -0.998 30.713 31.823 -0.186 0.000 0.648 91 V HN 0.867 nan 8.190 nan 0.000 0.447 92 C N 0.569 119.847 119.300 -0.037 0.000 2.435 92 C HA -0.032 4.429 4.460 0.001 0.000 0.279 92 C C 2.644 177.648 174.990 0.024 0.000 1.321 92 C CA 0.689 59.708 59.018 0.001 0.000 1.752 92 C CB -1.536 26.220 27.740 0.026 0.000 1.959 92 C HN 0.501 nan 8.230 nan 0.000 0.500 93 V N 0.276 120.213 119.914 0.038 0.000 2.591 93 V HA -0.004 4.116 4.120 0.001 0.000 0.249 93 V C 2.388 178.584 176.094 0.169 0.000 1.053 93 V CA 1.939 64.308 62.300 0.116 0.000 1.068 93 V CB -1.309 30.605 31.823 0.153 0.000 0.689 93 V HN 0.405 nan 8.190 nan 0.000 0.462 94 V N 0.974 120.895 119.914 0.012 0.000 2.343 94 V HA -0.217 3.904 4.120 0.001 0.000 0.247 94 V C 2.826 178.936 176.094 0.027 0.000 1.051 94 V CA 2.548 64.786 62.300 -0.103 0.000 1.036 94 V CB -0.753 30.849 31.823 -0.368 0.000 0.654 94 V HN 0.615 nan 8.190 nan 0.000 0.451 95 E N 0.084 120.268 120.200 -0.026 0.000 2.077 95 E HA -0.298 4.053 4.350 0.001 0.000 0.193 95 E C 2.208 178.841 176.600 0.055 0.000 0.989 95 E CA 1.507 57.898 56.400 -0.013 0.000 0.800 95 E CB -0.171 29.504 29.700 -0.042 0.000 0.746 95 E HN 0.478 nan 8.360 nan 0.000 0.452 96 K N 1.097 121.551 120.400 0.091 0.000 2.063 96 K HA -0.202 4.118 4.320 0.001 0.000 0.208 96 K C 1.811 178.507 176.600 0.160 0.000 1.048 96 K CA 1.248 57.599 56.287 0.107 0.000 0.928 96 K CB -0.485 32.082 32.500 0.113 0.000 0.713 96 K HN 0.107 nan 8.250 nan 0.000 0.442 97 F N 0.653 120.647 119.950 0.074 0.000 2.134 97 F HA -0.044 4.484 4.527 0.001 0.000 0.299 97 F C 1.914 177.774 175.800 0.099 0.000 1.097 97 F CA 1.590 59.661 58.000 0.119 0.000 1.264 97 F CB -0.605 38.517 39.000 0.203 0.000 1.001 97 F HN 0.107 nan 8.300 nan 0.000 0.479 98 A N 0.044 122.909 122.820 0.076 0.000 1.972 98 A HA -0.099 4.221 4.320 0.001 0.000 0.219 98 A C 2.284 179.833 177.584 -0.059 0.000 1.169 98 A CA 1.684 53.676 52.037 -0.074 0.000 0.635 98 A CB -1.403 17.564 19.000 -0.054 0.000 0.810 98 A HN 0.295 nan 8.150 nan 0.000 0.446 99 V N 1.018 120.915 119.914 -0.028 0.000 2.222 99 V HA -0.401 3.719 4.120 0.001 0.000 0.252 99 V C 2.324 178.387 176.094 -0.051 0.000 1.060 99 V CA 2.604 64.888 62.300 -0.028 0.000 1.027 99 V CB -1.182 30.635 31.823 -0.011 0.000 0.644 99 V HN 0.619 nan 8.190 nan 0.000 0.448 100 N N -0.797 117.858 118.700 -0.075 0.000 2.149 100 N HA -0.153 4.588 4.740 0.001 0.000 0.188 100 N C 1.684 177.062 175.510 -0.220 0.000 1.019 100 N CA 1.527 54.492 53.050 -0.142 0.000 0.857 100 N CB -0.451 37.928 38.487 -0.179 0.000 0.997 100 N HN 0.682 nan 8.380 nan 0.000 0.426 101 H N -0.407 118.529 119.070 -0.223 0.000 2.462 101 H HA 0.177 4.734 4.556 0.001 0.000 0.292 101 H C 1.809 177.058 175.328 -0.132 0.000 1.049 101 H CA 0.693 56.627 56.048 -0.190 0.000 1.334 101 H CB 0.017 29.640 29.762 -0.232 0.000 1.404 101 H HN 0.204 nan 8.280 nan 0.000 0.544 102 I N 0.163 120.724 120.570 -0.016 0.000 2.353 102 I HA -0.209 3.962 4.170 0.001 0.000 0.248 102 I C 2.294 178.392 176.117 -0.031 0.000 1.119 102 I CA 1.600 62.886 61.300 -0.023 0.000 1.417 102 I CB -0.267 37.717 38.000 -0.026 0.000 1.078 102 I HN 0.410 nan 8.210 nan 0.000 0.421 103 T N -1.562 112.963 114.554 -0.048 0.000 2.995 103 T HA -0.087 4.263 4.350 0.001 0.000 0.269 103 T C 1.759 176.431 174.700 -0.047 0.000 1.091 103 T CA 0.663 62.737 62.100 -0.043 0.000 1.128 103 T CB -0.277 68.561 68.868 -0.049 0.000 0.891 103 T HN 0.303 nan 8.240 nan 0.000 0.492 104 R N 0.815 121.269 120.500 -0.076 0.000 2.334 104 R HA 0.309 4.650 4.340 0.001 0.000 0.220 104 R C 0.179 176.465 176.300 -0.024 0.000 0.917 104 R CA -0.200 55.856 56.100 -0.073 0.000 1.073 104 R CB -0.098 30.101 30.300 -0.168 0.000 1.056 104 R HN 0.331 nan 8.270 nan 0.000 0.506 105 K N 1.114 121.507 120.400 -0.011 0.000 3.148 105 K HA -0.147 4.173 4.320 0.001 0.000 0.267 105 K C -0.708 175.903 176.600 0.018 0.000 0.996 105 K CA 0.421 56.722 56.287 0.024 0.000 0.737 105 K CB -0.698 31.839 32.500 0.061 0.000 1.308 105 K HN 0.164 nan 8.250 nan 0.000 0.470 106 I N 1.765 122.309 120.570 -0.044 0.000 2.304 106 I HA 0.057 4.227 4.170 0.001 0.000 0.291 106 I C 1.318 177.456 176.117 0.035 0.000 1.018 106 I CA -0.074 61.180 61.300 -0.077 0.000 1.260 106 I CB 0.856 38.820 38.000 -0.061 0.000 1.390 106 I HN 0.251 nan 8.210 nan 0.000 0.475 107 S N 5.041 120.780 115.700 0.066 0.000 2.645 107 S HA 0.470 4.940 4.470 0.001 0.000 0.266 107 S C 1.296 175.963 174.600 0.111 0.000 1.258 107 S CA -0.071 58.174 58.200 0.076 0.000 0.990 107 S CB 1.627 64.875 63.200 0.081 0.000 0.967 107 S HN 0.668 nan 8.310 nan 0.000 0.556 108 A N 0.954 123.822 122.820 0.079 0.000 1.972 108 A HA 0.170 4.491 4.320 0.001 0.000 0.219 108 A C 2.309 179.984 177.584 0.151 0.000 1.169 108 A CA 1.694 53.788 52.037 0.095 0.000 0.635 108 A CB -1.609 17.415 19.000 0.040 0.000 0.810 108 A HN 1.271 nan 8.150 nan 0.000 0.446 109 A N -0.402 122.493 122.820 0.125 0.000 1.873 109 A HA -0.106 4.214 4.320 0.001 0.000 0.215 109 A C 1.984 179.663 177.584 0.158 0.000 1.186 109 A CA 1.474 53.587 52.037 0.126 0.000 0.616 109 A CB -0.413 18.648 19.000 0.101 0.000 0.823 109 A HN 0.454 nan 8.150 nan 0.000 0.442 110 E N -0.869 119.432 120.200 0.169 0.000 2.038 110 E HA -0.202 4.149 4.350 0.001 0.000 0.195 110 E C 1.798 178.524 176.600 0.210 0.000 1.000 110 E CA 1.214 57.723 56.400 0.183 0.000 0.803 110 E CB -0.503 29.286 29.700 0.149 0.000 0.750 110 E HN 0.646 nan 8.360 nan 0.000 0.448 111 F N 1.307 121.314 119.950 0.095 0.000 2.202 111 F HA -0.113 4.415 4.527 0.001 0.000 0.301 111 F C 2.225 178.119 175.800 0.157 0.000 1.082 111 F CA 1.609 59.679 58.000 0.117 0.000 1.313 111 F CB -0.298 38.742 39.000 0.066 0.000 1.024 111 F HN 0.037 nan 8.300 nan 0.000 0.495 112 G N -0.426 108.544 108.800 0.283 0.000 2.509 112 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 112 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 112 G C 1.635 176.621 174.900 0.143 0.000 1.124 112 G CA 0.439 45.663 45.100 0.207 0.000 0.776 112 G HN 0.321 nan 8.290 nan 0.000 0.547 113 K N -0.627 119.851 120.400 0.130 0.000 2.362 113 K HA 0.041 4.362 4.320 0.001 0.000 0.200 113 K C 1.712 178.340 176.600 0.047 0.000 1.046 113 K CA 0.261 56.602 56.287 0.091 0.000 0.952 113 K CB -0.160 32.406 32.500 0.111 0.000 0.753 113 K HN 0.338 nan 8.250 nan 0.000 0.466 114 F N 1.991 121.887 119.950 -0.090 0.000 2.604 114 F HA -0.060 4.468 4.527 0.001 0.000 0.298 114 F C 1.380 177.138 175.800 -0.070 0.000 1.131 114 F CA 0.931 58.851 58.000 -0.133 0.000 1.457 114 F CB -0.135 38.697 39.000 -0.280 0.000 1.095 114 F HN 0.101 nan 8.300 nan 0.000 0.574 115 N N -0.561 118.194 118.700 0.092 0.000 2.223 115 N HA -0.147 4.593 4.740 0.001 0.000 0.185 115 N C 2.186 177.692 175.510 -0.006 0.000 1.016 115 N CA 0.853 53.951 53.050 0.079 0.000 0.863 115 N CB -0.427 38.121 38.487 0.103 0.000 0.983 115 N HN 0.360 nan 8.380 nan 0.000 0.429 116 G N 1.616 110.384 108.800 -0.053 0.000 2.414 116 G HA2 -0.133 3.827 3.960 0.001 0.000 0.215 116 G HA3 -0.133 3.827 3.960 0.001 0.000 0.215 116 G C -0.838 173.972 174.900 -0.151 0.000 1.188 116 G CA 0.494 45.547 45.100 -0.079 0.000 0.783 116 G HN 0.265 nan 8.290 nan 0.000 0.537 117 P HA -0.037 nan 4.420 nan 0.000 0.215 117 P C 1.954 179.075 177.300 -0.299 0.000 1.153 117 P CA 0.723 63.599 63.100 -0.373 0.000 0.853 117 P CB -0.050 31.216 31.700 -0.723 0.000 0.788 118 I N -0.305 120.105 120.570 -0.266 0.000 2.179 118 I HA -0.275 3.896 4.170 0.001 0.000 0.242 118 I C 2.532 178.555 176.117 -0.157 0.000 1.088 118 I CA 1.565 62.743 61.300 -0.203 0.000 1.357 118 I CB -0.505 37.435 38.000 -0.101 0.000 1.051 118 I HN -0.031 nan 8.210 nan 0.000 0.409 119 K N 1.559 121.912 120.400 -0.078 0.000 2.063 119 K HA -0.229 4.092 4.320 0.001 0.000 0.208 119 K C 2.101 178.679 176.600 -0.038 0.000 1.048 119 K CA 1.635 57.909 56.287 -0.022 0.000 0.928 119 K CB 0.010 32.516 32.500 0.010 0.000 0.713 119 K HN 0.244 nan 8.250 nan 0.000 0.442 120 K N 0.179 120.536 120.400 -0.072 0.000 2.097 120 K HA -0.080 4.241 4.320 0.001 0.000 0.205 120 K C 2.070 178.625 176.600 -0.075 0.000 1.050 120 K CA 1.267 57.514 56.287 -0.066 0.000 0.938 120 K CB -0.005 32.444 32.500 -0.085 0.000 0.718 120 K HN 0.000 nan 8.250 nan 0.000 0.442 121 V N 2.058 121.902 119.914 -0.117 0.000 2.358 121 V HA -0.230 3.891 4.120 0.001 0.000 0.246 121 V C 2.255 178.292 176.094 -0.095 0.000 1.047 121 V CA 1.519 63.745 62.300 -0.123 0.000 1.035 121 V CB -0.417 31.302 31.823 -0.173 0.000 0.658 121 V HN 0.263 nan 8.190 nan 0.000 0.452 122 L N 0.166 121.327 121.223 -0.102 0.000 2.012 122 L HA -0.197 4.144 4.340 0.001 0.000 0.210 122 L C 2.764 179.691 176.870 0.095 0.000 1.073 122 L CA 1.772 56.594 54.840 -0.030 0.000 0.748 122 L CB -0.866 41.187 42.059 -0.011 0.000 0.891 122 L HN 0.367 nan 8.230 nan 0.000 0.431 123 A N 0.098 122.954 122.820 0.060 0.000 1.940 123 A HA -0.239 4.082 4.320 0.001 0.000 0.219 123 A C 2.476 180.080 177.584 0.034 0.000 1.176 123 A CA 2.052 54.126 52.037 0.060 0.000 0.631 123 A CB -0.727 18.293 19.000 0.034 0.000 0.814 123 A HN 0.562 nan 8.150 nan 0.000 0.446 124 S N -1.108 114.598 115.700 0.009 0.000 2.474 124 S HA -0.029 4.441 4.470 0.001 0.000 0.235 124 S C 1.286 175.892 174.600 0.010 0.000 0.997 124 S CA 1.108 59.305 58.200 -0.005 0.000 0.949 124 S CB -0.053 63.131 63.200 -0.028 0.000 0.766 124 S HN 0.394 nan 8.310 nan 0.000 0.517 125 K N 1.417 121.852 120.400 0.058 0.000 2.437 125 K HA 0.262 4.583 4.320 0.001 0.000 0.205 125 K C 0.268 176.926 176.600 0.096 0.000 1.026 125 K CA -0.122 56.231 56.287 0.111 0.000 1.153 125 K CB -0.338 32.267 32.500 0.176 0.000 0.863 125 K HN 0.383 nan 8.250 nan 0.000 0.502 126 N N 0.411 119.117 118.700 0.010 0.000 2.829 126 N HA -0.185 4.556 4.740 0.001 0.000 0.250 126 N C -1.367 173.974 175.510 -0.282 0.000 1.090 126 N CA 0.392 53.363 53.050 -0.132 0.000 0.781 126 N CB -1.340 37.017 38.487 -0.216 0.000 1.124 126 N HN 0.064 nan 8.380 nan 0.000 0.559 127 F N 0.814 120.735 119.950 -0.048 0.000 2.361 127 F HA 0.545 5.073 4.527 0.001 0.000 0.364 127 F C 1.559 177.454 175.800 0.158 0.000 1.117 127 F CA 0.085 58.071 58.000 -0.023 0.000 1.071 127 F CB 1.316 40.171 39.000 -0.242 0.000 1.188 127 F HN -0.014 nan 8.300 nan 0.000 0.464 128 G N 1.902 110.926 108.800 0.373 0.000 2.516 128 G HA2 0.036 3.996 3.960 0.001 0.000 0.276 128 G HA3 0.036 3.996 3.960 0.001 0.000 0.276 128 G C 0.465 175.525 174.900 0.266 0.000 1.390 128 G CA -0.348 44.905 45.100 0.256 0.000 1.050 128 G HN 0.555 nan 8.290 nan 0.000 0.519 129 D N -0.841 119.649 120.400 0.149 0.000 2.172 129 D HA -0.138 4.502 4.640 0.001 0.000 0.196 129 D C 2.147 178.500 176.300 0.089 0.000 0.999 129 D CA 1.228 55.294 54.000 0.110 0.000 0.856 129 D CB 0.054 40.893 40.800 0.064 0.000 0.934 129 D HN 0.488 nan 8.370 nan 0.000 0.453 130 K N -0.656 119.759 120.400 0.026 0.000 2.103 130 K HA -0.203 4.118 4.320 0.001 0.000 0.207 130 K C 1.724 178.236 176.600 -0.146 0.000 1.048 130 K CA 1.186 57.400 56.287 -0.121 0.000 0.930 130 K CB -0.116 32.214 32.500 -0.284 0.000 0.716 130 K HN 0.237 nan 8.250 nan 0.000 0.444 131 Y N -0.080 120.343 120.300 0.205 0.000 2.243 131 Y HA 0.014 4.565 4.550 0.001 0.000 0.293 131 Y C 2.353 178.453 175.900 0.333 0.000 1.124 131 Y CA 0.905 59.178 58.100 0.290 0.000 1.159 131 Y CB -0.464 38.218 38.460 0.370 0.000 1.008 131 Y HN 0.140 nan 8.280 nan 0.000 0.527 132 A N 0.535 123.576 122.820 0.368 0.000 1.940 132 A HA -0.251 4.069 4.320 0.001 0.000 0.219 132 A C 1.913 179.644 177.584 0.244 0.000 1.176 132 A CA 2.153 54.356 52.037 0.277 0.000 0.631 132 A CB -1.000 18.103 19.000 0.171 0.000 0.814 132 A HN 0.625 nan 8.150 nan 0.000 0.446 133 N N -0.154 118.644 118.700 0.164 0.000 2.244 133 N HA -0.013 4.727 4.740 0.001 0.000 0.183 133 N C 1.944 177.509 175.510 0.092 0.000 1.016 133 N CA 0.787 53.900 53.050 0.104 0.000 0.866 133 N CB -0.207 38.310 38.487 0.050 0.000 0.980 133 N HN 0.512 nan 8.380 nan 0.000 0.430 134 A N 0.625 123.503 122.820 0.097 0.000 1.873 134 A HA -0.129 4.191 4.320 0.001 0.000 0.215 134 A C 1.609 179.178 177.584 -0.025 0.000 1.186 134 A CA 1.007 53.046 52.037 0.004 0.000 0.616 134 A CB -0.954 18.036 19.000 -0.016 0.000 0.823 134 A HN 0.405 nan 8.150 nan 0.000 0.442 135 W N -0.230 121.107 121.300 0.062 0.000 2.402 135 W HA 0.021 4.681 4.660 0.000 0.000 0.286 135 W C 2.687 179.235 176.519 0.048 0.000 1.221 135 W CA 1.318 58.697 57.345 0.058 0.000 1.257 135 W CB -0.154 29.357 29.460 0.085 0.000 1.120 135 W HN 0.395 nan 8.180 nan 0.000 0.551 136 A N 0.363 123.327 122.820 0.240 0.000 1.972 136 A HA -0.191 4.130 4.320 0.001 0.000 0.219 136 A C 2.065 179.697 177.584 0.081 0.000 1.169 136 A CA 1.455 53.588 52.037 0.159 0.000 0.635 136 A CB -0.457 18.616 19.000 0.123 0.000 0.810 136 A HN 0.094 nan 8.150 nan 0.000 0.446 137 K N -0.556 119.860 120.400 0.027 0.000 2.057 137 K HA -0.120 4.201 4.320 0.001 0.000 0.207 137 K C 1.909 178.463 176.600 -0.076 0.000 1.049 137 K CA 1.288 57.555 56.287 -0.032 0.000 0.931 137 K CB -0.832 31.631 32.500 -0.063 0.000 0.714 137 K HN 0.463 nan 8.250 nan 0.000 0.440 138 L N 1.336 122.493 121.223 -0.109 0.000 2.027 138 L HA -0.113 4.228 4.340 0.001 0.000 0.206 138 L C 2.185 178.982 176.870 -0.122 0.000 1.074 138 L CA 1.345 56.077 54.840 -0.181 0.000 0.745 138 L CB -0.528 41.365 42.059 -0.276 0.000 0.898 138 L HN -0.152 nan 8.230 nan 0.000 0.433 139 V N 0.402 120.335 119.914 0.033 0.000 2.469 139 V HA -0.317 3.804 4.120 0.001 0.000 0.251 139 V C 2.798 178.920 176.094 0.047 0.000 1.064 139 V CA 1.576 63.955 62.300 0.131 0.000 1.066 139 V CB -1.410 30.570 31.823 0.261 0.000 0.667 139 V HN 0.633 nan 8.190 nan 0.000 0.461 140 A N -0.460 122.363 122.820 0.006 0.000 2.019 140 A HA -0.120 4.200 4.320 0.001 0.000 0.219 140 A C 2.344 179.869 177.584 -0.099 0.000 1.164 140 A CA 1.759 53.782 52.037 -0.024 0.000 0.644 140 A CB -0.453 18.536 19.000 -0.018 0.000 0.805 140 A HN 0.375 nan 8.150 nan 0.000 0.449 141 V N -0.538 119.279 119.914 -0.161 0.000 2.358 141 V HA -0.194 3.927 4.120 0.001 0.000 0.246 141 V C 2.538 178.463 176.094 -0.282 0.000 1.047 141 V CA 1.888 64.049 62.300 -0.231 0.000 1.035 141 V CB -0.638 31.004 31.823 -0.302 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 V N -0.406 119.310 119.914 -0.329 0.000 2.358 142 V HA -0.298 3.823 4.120 0.001 0.000 0.246 142 V C 2.447 178.318 176.094 -0.371 0.000 1.047 142 V CA 1.892 63.944 62.300 -0.415 0.000 1.035 142 V CB -0.785 30.708 31.823 -0.550 0.000 0.658 142 V HN 0.556 nan 8.190 nan 0.000 0.452 143 Q N 0.114 119.762 119.800 -0.253 0.000 2.112 143 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 143 Q C 2.345 178.267 176.000 -0.130 0.000 0.987 143 Q CA 1.865 57.576 55.803 -0.154 0.000 0.858 143 Q CB -0.458 28.269 28.738 -0.017 0.000 0.905 143 Q HN 0.678 nan 8.270 nan 0.000 0.420 144 A N 0.461 123.203 122.820 -0.131 0.000 2.125 144 A HA -0.012 4.308 4.320 0.001 0.000 0.219 144 A C 1.989 179.497 177.584 -0.125 0.000 1.156 144 A CA 1.406 53.377 52.037 -0.111 0.000 0.671 144 A CB -0.294 18.635 19.000 -0.117 0.000 0.794 144 A HN 0.374 nan 8.150 nan 0.000 0.459 145 A N -1.175 121.547 122.820 -0.164 0.000 2.303 145 A HA 0.542 4.863 4.320 0.001 0.000 0.217 145 A C 0.891 178.404 177.584 -0.119 0.000 1.205 145 A CA -0.227 51.721 52.037 -0.148 0.000 0.875 145 A CB -0.075 18.821 19.000 -0.174 0.000 0.910 145 A HN 0.397 nan 8.150 nan 0.000 0.501 146 L N 0.000 121.145 121.223 -0.131 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.780 54.840 -0.101 0.000 0.813 146 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502