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 2dsb_1_D DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHANAKPFE DATA SEQUENCE VPFLKF 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.657 176.600 0.095 0.000 0.988 14 K CA 0.000 56.356 56.287 0.115 0.000 0.838 14 K CB 0.000 32.533 32.500 0.055 0.000 1.064 15 Q N 0.871 120.700 119.800 0.048 0.000 2.241 15 Q HA 0.410 4.750 4.340 0.000 0.000 0.254 15 Q C -1.229 174.792 176.000 0.036 0.000 0.917 15 Q CA -0.646 55.122 55.803 -0.059 0.000 0.919 15 Q CB 1.187 29.907 28.738 -0.030 0.000 1.237 15 Q HN 0.146 nan 8.270 nan 0.000 0.434 16 Y N -1.190 119.146 120.300 0.060 0.000 2.670 16 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 16 Y C -0.983 174.962 175.900 0.075 0.000 1.185 16 Y CA -1.630 56.493 58.100 0.039 0.000 1.053 16 Y CB 0.619 39.094 38.460 0.026 0.000 1.298 16 Y HN 0.321 nan 8.280 nan 0.000 0.459 17 I N 2.450 123.183 120.570 0.271 0.000 2.638 17 I HA 0.162 4.332 4.170 0.000 0.000 0.286 17 I C 0.511 176.788 176.117 0.268 0.000 1.088 17 I CA 0.098 61.518 61.300 0.201 0.000 1.397 17 I CB 1.022 39.091 38.000 0.114 0.000 1.414 17 I HN 0.889 nan 8.210 nan 0.000 0.566 18 I N 2.518 123.207 120.570 0.198 0.000 3.443 18 I HA 0.009 4.179 4.170 0.000 0.000 0.277 18 I C 0.345 176.530 176.117 0.113 0.000 1.169 18 I CA 0.515 61.919 61.300 0.174 0.000 1.419 18 I CB 0.594 38.676 38.000 0.137 0.000 1.331 18 I HN 0.748 nan 8.210 nan 0.000 0.458 19 S N -0.156 115.605 115.700 0.102 0.000 2.565 19 S HA 0.421 4.891 4.470 0.000 0.000 0.274 19 S C -1.167 173.482 174.600 0.082 0.000 1.144 19 S CA -0.893 57.353 58.200 0.078 0.000 0.849 19 S CB 1.860 65.097 63.200 0.063 0.000 1.103 19 S HN 0.096 nan 8.310 nan 0.000 0.455 20 E N 0.732 120.972 120.200 0.067 0.000 2.185 20 E HA 0.338 4.688 4.350 0.000 0.000 0.261 20 E C -1.227 175.407 176.600 0.056 0.000 0.879 20 E CA -0.368 56.073 56.400 0.068 0.000 0.756 20 E CB 1.820 31.555 29.700 0.060 0.000 1.152 20 E HN 0.644 nan 8.360 nan 0.000 0.416 21 E N 3.771 124.007 120.200 0.059 0.000 2.197 21 E HA 0.218 4.568 4.350 0.000 0.000 0.281 21 E C -0.872 175.755 176.600 0.045 0.000 0.995 21 E CA -0.676 55.752 56.400 0.046 0.000 0.808 21 E CB 1.096 30.823 29.700 0.044 0.000 1.093 21 E HN 0.417 nan 8.360 nan 0.000 0.394 22 L N 6.581 127.825 121.223 0.035 0.000 2.407 22 L HA 0.160 4.500 4.340 0.000 0.000 0.282 22 L C 0.748 177.635 176.870 0.028 0.000 1.110 22 L CA 0.050 54.909 54.840 0.032 0.000 0.863 22 L CB 0.267 42.341 42.059 0.024 0.000 1.207 22 L HN 0.802 nan 8.230 nan 0.000 0.454 23 I N 2.558 123.147 120.570 0.032 0.000 2.480 23 I HA -0.015 4.155 4.170 0.000 0.000 0.251 23 I C 1.027 177.157 176.117 0.020 0.000 1.124 23 I CA 0.647 61.963 61.300 0.026 0.000 1.444 23 I CB 0.128 38.145 38.000 0.029 0.000 1.098 23 I HN 0.682 nan 8.210 nan 0.000 0.428 24 S N -1.035 114.678 115.700 0.022 0.000 2.655 24 S HA 0.447 4.917 4.470 0.000 0.000 0.266 24 S C -1.445 173.166 174.600 0.018 0.000 1.149 24 S CA -0.670 57.540 58.200 0.017 0.000 0.818 24 S CB 1.823 65.033 63.200 0.017 0.000 1.130 24 S HN 0.240 nan 8.310 nan 0.000 0.476 25 E N -0.913 119.294 120.200 0.011 0.000 2.439 25 E HA 0.613 4.963 4.350 0.000 0.000 0.279 25 E C -0.635 175.961 176.600 -0.007 0.000 1.077 25 E CA -0.308 56.096 56.400 0.007 0.000 0.849 25 E CB 1.326 31.026 29.700 0.000 0.000 1.408 25 E HN 0.979 nan 8.360 nan 0.000 0.457 26 G N 0.646 109.433 108.800 -0.023 0.000 2.578 26 G HA2 0.099 4.059 3.960 0.000 0.000 0.302 26 G HA3 0.099 4.059 3.960 0.000 0.000 0.302 26 G C -0.350 174.462 174.900 -0.147 0.000 1.243 26 G CA 0.054 45.119 45.100 -0.059 0.000 0.843 26 G HN 0.470 nan 8.290 nan 0.000 0.486 27 K N -1.278 118.969 120.400 -0.256 0.000 2.097 27 K HA -0.005 4.315 4.320 0.000 0.000 0.206 27 K C 1.451 177.547 176.600 -0.840 0.000 1.049 27 K CA 2.018 57.924 56.287 -0.635 0.000 0.933 27 K CB -0.092 31.949 32.500 -0.765 0.000 0.717 27 K HN 0.596 nan 8.250 nan 0.000 0.442 28 W N -1.047 120.259 121.300 0.011 0.000 4.084 28 W HA 0.204 4.864 4.660 0.000 0.000 0.203 28 W C 0.010 176.536 176.519 0.011 0.000 1.101 28 W CA -0.727 56.625 57.345 0.011 0.000 1.673 28 W CB 0.388 29.855 29.460 0.011 0.000 0.705 28 W HN -0.356 nan 8.180 nan 0.000 0.897 29 V N 2.230 122.282 119.914 0.231 0.000 2.785 29 V HA 0.348 4.468 4.120 0.000 0.000 0.300 29 V C -0.139 176.004 176.094 0.081 0.000 1.062 29 V CA -0.748 61.635 62.300 0.139 0.000 1.029 29 V CB 1.349 33.245 31.823 0.122 0.000 1.024 29 V HN -0.020 nan 8.190 nan 0.000 0.477 30 K N 3.347 123.788 120.400 0.069 0.000 2.656 30 K HA 0.476 4.796 4.320 0.000 0.000 0.241 30 K C -1.499 175.132 176.600 0.051 0.000 0.967 30 K CA -0.694 55.623 56.287 0.050 0.000 0.946 30 K CB 1.335 33.862 32.500 0.045 0.000 1.164 30 K HN 0.547 nan 8.250 nan 0.000 0.459 31 L N 3.694 124.945 121.223 0.047 0.000 2.331 31 L HA 0.364 4.704 4.340 0.000 0.000 0.278 31 L C -0.761 176.140 176.870 0.052 0.000 1.106 31 L CA 0.800 55.670 54.840 0.051 0.000 0.824 31 L CB 0.679 42.764 42.059 0.042 0.000 1.142 31 L HN 0.695 nan 8.230 nan 0.000 0.443 32 E N 3.853 124.093 120.200 0.067 0.000 2.410 32 E HA 0.390 4.740 4.350 0.000 0.000 0.269 32 E C -1.326 175.330 176.600 0.093 0.000 0.937 32 E CA -1.135 55.308 56.400 0.071 0.000 0.793 32 E CB 2.158 31.900 29.700 0.070 0.000 1.314 32 E HN 0.374 nan 8.360 nan 0.000 0.447 33 K N 1.508 121.963 120.400 0.091 0.000 2.449 33 K HA 0.284 4.604 4.320 0.000 0.000 0.257 33 K C -1.252 175.428 176.600 0.134 0.000 0.989 33 K CA -0.195 56.158 56.287 0.110 0.000 0.916 33 K CB 1.128 33.673 32.500 0.076 0.000 1.136 33 K HN 0.421 nan 8.250 nan 0.000 0.439 34 T N 2.238 116.912 114.554 0.199 0.000 2.882 34 T HA 0.248 4.598 4.350 0.000 0.000 0.287 34 T C -0.313 174.546 174.700 0.265 0.000 0.992 34 T CA -0.238 61.988 62.100 0.210 0.000 1.076 34 T CB 1.442 70.433 68.868 0.204 0.000 0.961 34 T HN 0.395 nan 8.240 nan 0.000 0.490 35 T N 3.630 118.311 114.554 0.210 0.000 2.809 35 T HA 0.602 4.952 4.350 0.000 0.000 0.284 35 T C -0.975 173.842 174.700 0.195 0.000 0.992 35 T CA -0.661 61.535 62.100 0.160 0.000 0.957 35 T CB 0.285 69.200 68.868 0.078 0.000 0.942 35 T HN 0.650 nan 8.240 nan 0.000 0.439 36 Y N 0.752 121.059 120.300 0.012 0.000 2.805 36 Y HA 0.847 5.397 4.550 -0.000 0.000 0.323 36 Y C -1.052 174.779 175.900 -0.115 0.000 1.279 36 Y CA -1.822 56.242 58.100 -0.059 0.000 1.103 36 Y CB 1.770 40.185 38.460 -0.075 0.000 1.324 36 Y HN 0.496 nan 8.280 nan 0.000 0.498 37 M N 2.799 122.305 119.600 -0.157 0.000 2.327 37 M HA 0.300 4.780 4.480 0.000 0.000 0.298 37 M C -1.801 174.423 176.300 -0.127 0.000 1.065 37 M CA -0.736 54.401 55.300 -0.271 0.000 0.916 37 M CB 1.709 34.079 32.600 -0.383 0.000 1.630 37 M HN 0.982 nan 8.290 nan 0.000 0.442 38 D N 4.626 124.983 120.400 -0.072 0.000 2.414 38 D HA 0.324 4.964 4.640 0.000 0.000 0.251 38 D C -2.267 174.014 176.300 -0.033 0.000 1.252 38 D CA -1.253 52.754 54.000 0.010 0.000 0.999 38 D CB -0.211 40.612 40.800 0.039 0.000 1.093 38 D HN 0.276 nan 8.370 nan 0.000 0.515 39 P HA -0.120 nan 4.420 nan 0.000 0.218 39 P C 1.259 178.559 177.300 0.001 0.000 1.149 39 P CA 2.094 65.195 63.100 0.001 0.000 0.817 39 P CB -0.165 31.543 31.700 0.012 0.000 0.785 40 T N -5.087 109.466 114.554 -0.002 0.000 2.812 40 T HA 0.152 4.502 4.350 0.000 0.000 0.264 40 T C 1.714 176.409 174.700 -0.008 0.000 1.042 40 T CA 1.482 63.582 62.100 -0.001 0.000 1.140 40 T CB -0.742 68.126 68.868 -0.001 0.000 0.870 40 T HN 0.233 nan 8.240 nan 0.000 0.445 41 G N 0.428 109.213 108.800 -0.025 0.000 2.977 41 G HA2 -0.063 3.897 3.960 0.000 0.000 0.211 41 G HA3 -0.063 3.897 3.960 0.000 0.000 0.211 41 G C -0.001 174.869 174.900 -0.051 0.000 0.994 41 G CA -0.155 44.928 45.100 -0.030 0.000 0.795 41 G HN 0.695 nan 8.290 nan 0.000 0.518 42 K N 2.296 122.663 120.400 -0.055 0.000 2.401 42 K HA 0.552 4.872 4.320 0.000 0.000 0.278 42 K C 0.175 176.698 176.600 -0.129 0.000 1.018 42 K CA 0.422 56.666 56.287 -0.072 0.000 0.981 42 K CB 0.436 32.902 32.500 -0.056 0.000 0.933 42 K HN 0.044 nan 8.250 nan 0.000 0.477 43 T N 4.914 119.384 114.554 -0.140 0.000 2.882 43 T HA 0.463 4.813 4.350 0.000 0.000 0.287 43 T C -0.304 174.229 174.700 -0.278 0.000 0.992 43 T CA -0.510 61.461 62.100 -0.215 0.000 1.076 43 T CB 0.668 69.453 68.868 -0.139 0.000 0.961 43 T HN 0.552 nan 8.240 nan 0.000 0.490 44 R N 0.416 120.605 120.500 -0.518 0.000 2.836 44 R HA 0.671 5.011 4.340 0.000 0.000 0.269 44 R C -0.361 175.686 176.300 -0.423 0.000 1.010 44 R CA -0.948 54.857 56.100 -0.492 0.000 0.930 44 R CB 1.821 31.785 30.300 -0.559 0.000 1.218 44 R HN 0.757 nan 8.270 nan 0.000 0.473 45 T N -2.550 111.964 114.554 -0.067 0.000 2.949 45 T HA 0.626 4.976 4.350 0.000 0.000 0.287 45 T C -0.971 173.986 174.700 0.428 0.000 1.034 45 T CA -0.770 61.420 62.100 0.150 0.000 1.018 45 T CB 2.013 70.926 68.868 0.075 0.000 1.135 45 T HN 0.531 nan 8.240 nan 0.000 0.532 46 W N 0.362 121.772 121.300 0.184 0.000 3.363 46 W HA 0.341 5.001 4.660 -0.000 0.000 0.306 46 W C -1.817 174.750 176.519 0.081 0.000 1.253 46 W CA -0.621 56.816 57.345 0.152 0.000 1.195 46 W CB 1.704 31.267 29.460 0.173 0.000 1.366 46 W HN 0.901 nan 8.180 nan 0.000 0.551 47 E N 3.178 123.409 120.200 0.051 0.000 2.028 47 E HA 0.269 4.619 4.350 0.000 0.000 0.266 47 E C 0.033 176.793 176.600 0.267 0.000 0.962 47 E CA -0.132 56.337 56.400 0.114 0.000 0.784 47 E CB 1.256 30.941 29.700 -0.025 0.000 1.114 47 E HN 0.296 nan 8.360 nan 0.000 0.414 48 S N 0.937 116.825 115.700 0.312 0.000 2.651 48 S HA 0.611 5.081 4.470 0.000 0.000 0.291 48 S C 0.006 174.688 174.600 0.137 0.000 1.141 48 S CA -0.829 57.521 58.200 0.251 0.000 1.027 48 S CB 1.789 65.096 63.200 0.177 0.000 1.043 48 S HN 0.136 nan 8.310 nan 0.000 0.530 49 V N 1.668 121.646 119.914 0.107 0.000 2.581 49 V HA 0.630 4.750 4.120 0.000 0.000 0.303 49 V C -0.135 175.995 176.094 0.060 0.000 1.041 49 V CA -0.680 61.666 62.300 0.077 0.000 0.907 49 V CB 1.583 33.448 31.823 0.069 0.000 0.994 49 V HN 0.955 nan 8.190 nan 0.000 0.442 50 K N 2.544 122.978 120.400 0.057 0.000 2.512 50 K HA 0.646 4.966 4.320 0.000 0.000 0.263 50 K C -1.096 175.541 176.600 0.060 0.000 0.966 50 K CA -1.020 55.296 56.287 0.049 0.000 0.851 50 K CB 2.892 35.418 32.500 0.042 0.000 1.395 50 K HN 0.530 nan 8.250 nan 0.000 0.440 51 R N 0.570 121.106 120.500 0.061 0.000 2.407 51 R HA 0.171 4.511 4.340 0.000 0.000 0.303 51 R C 0.779 177.128 176.300 0.082 0.000 0.981 51 R CA -0.317 55.834 56.100 0.086 0.000 0.905 51 R CB 1.298 31.647 30.300 0.083 0.000 1.099 51 R HN 0.796 nan 8.270 nan 0.000 0.459 52 T N -2.800 111.815 114.554 0.101 0.000 3.113 52 T HA -0.127 4.223 4.350 0.000 0.000 0.263 52 T C 1.760 176.513 174.700 0.088 0.000 1.143 52 T CA 1.268 63.413 62.100 0.075 0.000 1.090 52 T CB -0.191 68.707 68.868 0.050 0.000 0.922 52 T HN 0.714 nan 8.240 nan 0.000 0.521 53 T N -0.642 113.986 114.554 0.122 0.000 2.904 53 T HA 0.050 4.400 4.350 0.000 0.000 0.267 53 T C 1.069 175.813 174.700 0.073 0.000 1.059 53 T CA 0.067 62.238 62.100 0.119 0.000 1.137 53 T CB -0.174 68.775 68.868 0.135 0.000 0.879 53 T HN 0.405 nan 8.240 nan 0.000 0.467 54 R N 0.557 121.091 120.500 0.057 0.000 2.349 54 R HA 0.527 4.867 4.340 0.000 0.000 0.299 54 R C 0.390 176.710 176.300 0.032 0.000 1.027 54 R CA -0.357 55.767 56.100 0.039 0.000 0.958 54 R CB 0.833 31.150 30.300 0.029 0.000 1.047 54 R HN 0.208 nan 8.270 nan 0.000 0.468 55 K N 1.420 121.836 120.400 0.027 0.000 3.010 55 K HA 0.131 4.451 4.320 0.000 0.000 0.205 55 K C -0.525 176.086 176.600 0.019 0.000 1.704 55 K CA -0.037 56.263 56.287 0.022 0.000 1.297 55 K CB 0.922 33.435 32.500 0.023 0.000 2.032 55 K HN 0.485 nan 8.250 nan 0.000 0.573 56 E N 1.610 121.822 120.200 0.021 0.000 3.303 56 E HA 0.240 4.590 4.350 0.000 0.000 0.215 56 E C -1.522 175.092 176.600 0.023 0.000 1.181 56 E CA -0.075 56.337 56.400 0.019 0.000 0.998 56 E CB 1.546 31.256 29.700 0.017 0.000 1.312 56 E HN 0.114 nan 8.360 nan 0.000 0.412 57 Q N -0.535 119.280 119.800 0.025 0.000 2.377 57 Q HA 0.155 4.495 4.340 0.000 0.000 0.279 57 Q C 0.945 176.967 176.000 0.037 0.000 1.049 57 Q CA -0.386 55.437 55.803 0.034 0.000 0.825 57 Q CB 1.841 30.599 28.738 0.035 0.000 1.401 57 Q HN 0.388 nan 8.270 nan 0.000 0.404 58 T N -1.351 113.242 114.554 0.066 0.000 2.759 58 T HA 0.066 4.416 4.350 0.000 0.000 0.269 58 T C 0.663 175.367 174.700 0.007 0.000 1.042 58 T CA 1.096 63.247 62.100 0.085 0.000 1.140 58 T CB 0.038 69.046 68.868 0.234 0.000 0.864 58 T HN 0.578 nan 8.240 nan 0.000 0.455 59 A N -0.330 122.492 122.820 0.002 0.000 2.610 59 A HA 0.521 4.841 4.320 0.000 0.000 0.291 59 A C 0.276 177.851 177.584 -0.015 0.000 1.086 59 A CA -0.335 51.659 52.037 -0.072 0.000 0.677 59 A CB 0.623 19.477 19.000 -0.242 0.000 1.278 59 A HN 0.028 nan 8.150 nan 0.000 0.414 60 D N 0.154 120.539 120.400 -0.024 0.000 2.092 60 D HA 0.056 4.696 4.640 0.000 0.000 0.193 60 D C 1.057 177.361 176.300 0.006 0.000 0.994 60 D CA 2.538 56.537 54.000 -0.002 0.000 0.828 60 D CB 0.243 41.040 40.800 -0.005 0.000 0.963 60 D HN 0.784 nan 8.370 nan 0.000 0.450 61 G N -0.872 107.928 108.800 0.000 0.000 2.911 61 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 61 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 61 G C -1.328 173.591 174.900 0.031 0.000 1.283 61 G CA -0.092 45.017 45.100 0.014 0.000 0.805 61 G HN 0.134 nan 8.290 nan 0.000 0.548 62 V N -3.324 116.609 119.914 0.032 0.000 2.925 62 V HA 0.939 5.059 4.120 0.000 0.000 0.311 62 V C -0.298 175.810 176.094 0.023 0.000 1.104 62 V CA -0.704 61.622 62.300 0.043 0.000 0.954 62 V CB 1.313 33.164 31.823 0.047 0.000 1.022 62 V HN 1.895 nan 8.190 nan 0.000 0.427 63 A N 2.897 125.724 122.820 0.012 0.000 2.343 63 A HA 0.886 5.206 4.320 0.000 0.000 0.316 63 A C -0.741 176.800 177.584 -0.073 0.000 1.104 63 A CA -0.703 51.337 52.037 0.006 0.000 0.768 63 A CB 1.711 20.731 19.000 0.033 0.000 1.213 63 A HN 1.370 nan 8.150 nan 0.000 0.456 64 V N 3.658 123.527 119.914 -0.074 0.000 2.435 64 V HA 0.344 4.464 4.120 0.000 0.000 0.290 64 V C -0.114 175.803 176.094 -0.296 0.000 1.030 64 V CA -0.220 61.993 62.300 -0.144 0.000 0.881 64 V CB 1.459 33.248 31.823 -0.057 0.000 0.983 64 V HN 0.750 nan 8.190 nan 0.000 0.445 65 I N 7.147 127.448 120.570 -0.449 0.000 2.276 65 I HA 0.285 4.455 4.170 0.000 0.000 0.290 65 I C -2.406 173.547 176.117 -0.273 0.000 1.109 65 I CA -1.705 59.219 61.300 -0.627 0.000 1.229 65 I CB 1.442 38.954 38.000 -0.813 0.000 1.452 65 I HN 0.428 nan 8.210 nan 0.000 0.497 66 P HA 0.143 nan 4.420 nan 0.000 0.286 66 P C -0.450 176.796 177.300 -0.090 0.000 1.321 66 P CA -0.182 62.864 63.100 -0.089 0.000 0.790 66 P CB 0.882 32.562 31.700 -0.035 0.000 0.897 67 V N 5.744 125.601 119.914 -0.094 0.000 2.304 67 V HA 0.140 4.260 4.120 0.000 0.000 0.269 67 V C 0.356 176.385 176.094 -0.109 0.000 1.036 67 V CA -0.697 61.563 62.300 -0.068 0.000 0.840 67 V CB 0.863 32.668 31.823 -0.030 0.000 1.036 67 V HN 0.387 nan 8.190 nan 0.000 0.466 68 L N 6.254 127.390 121.223 -0.145 0.000 2.315 68 L HA 0.387 4.727 4.340 0.000 0.000 0.283 68 L C 0.091 176.896 176.870 -0.110 0.000 1.089 68 L CA 0.611 55.327 54.840 -0.206 0.000 0.833 68 L CB 0.629 42.516 42.059 -0.286 0.000 1.170 68 L HN 0.675 nan 8.230 nan 0.000 0.442 69 Q N 5.572 125.319 119.800 -0.088 0.000 2.333 69 Q HA 0.609 4.949 4.340 0.000 0.000 0.265 69 Q C -0.877 175.106 176.000 -0.028 0.000 0.989 69 Q CA -0.548 55.230 55.803 -0.041 0.000 0.842 69 Q CB 1.980 30.700 28.738 -0.030 0.000 1.262 69 Q HN 0.557 nan 8.270 nan 0.000 0.451 70 R N 0.102 120.600 120.500 -0.003 0.000 2.621 70 R HA 0.237 4.577 4.340 0.000 0.000 0.292 70 R C 0.744 177.052 176.300 0.013 0.000 0.969 70 R CA -0.234 55.875 56.100 0.015 0.000 0.887 70 R CB 1.333 31.659 30.300 0.044 0.000 1.180 70 R HN 0.733 nan 8.270 nan 0.000 0.450 71 T N -0.317 114.236 114.554 -0.001 0.000 3.072 71 T HA -0.016 4.334 4.350 0.000 0.000 0.266 71 T C 1.123 175.802 174.700 -0.035 0.000 1.127 71 T CA 0.859 62.946 62.100 -0.023 0.000 1.107 71 T CB -0.027 68.829 68.868 -0.020 0.000 0.910 71 T HN 0.389 nan 8.240 nan 0.000 0.513 72 L N 0.512 121.733 121.223 -0.004 0.000 2.791 72 L HA 0.445 4.785 4.340 0.000 0.000 0.239 72 L C 0.632 177.503 176.870 0.002 0.000 1.203 72 L CA -0.240 54.591 54.840 -0.014 0.000 1.002 72 L CB -0.202 41.866 42.059 0.015 0.000 1.295 72 L HN 0.349 nan 8.230 nan 0.000 0.504 73 H N -2.132 116.877 119.070 -0.102 0.000 2.863 73 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 73 H C -1.444 173.773 175.328 -0.184 0.000 1.457 73 H CA -0.772 55.218 56.048 -0.097 0.000 1.151 73 H CB 1.273 31.042 29.762 0.012 0.000 1.844 73 H HN -0.253 nan 8.280 nan 0.000 0.562 74 Y N 1.029 121.588 120.300 0.432 0.000 2.354 74 Y HA 0.207 4.757 4.550 -0.000 0.000 0.322 74 Y C 0.974 176.937 175.900 0.104 0.000 1.253 74 Y CA -0.390 57.832 58.100 0.203 0.000 1.272 74 Y CB 0.722 39.295 38.460 0.189 0.000 1.255 74 Y HN 0.299 nan 8.280 nan 0.000 0.500 75 E N 0.846 121.175 120.200 0.215 0.000 2.415 75 E HA 0.165 4.515 4.350 0.000 0.000 0.262 75 E C -1.028 175.618 176.600 0.078 0.000 1.038 75 E CA 0.046 56.507 56.400 0.102 0.000 0.921 75 E CB 0.535 30.285 29.700 0.083 0.000 0.950 75 E HN 0.438 nan 8.360 nan 0.000 0.438 76 C N 2.692 122.001 119.300 0.014 0.000 2.707 76 C HA 0.481 4.941 4.460 0.000 0.000 0.313 76 C C -0.339 174.654 174.990 0.005 0.000 1.209 76 C CA -0.831 58.185 59.018 -0.002 0.000 1.635 76 C CB 0.819 28.524 27.740 -0.058 0.000 2.206 76 C HN 0.581 nan 8.230 nan 0.000 0.485 77 I N 2.914 123.504 120.570 0.034 0.000 2.336 77 I HA 0.291 4.461 4.170 0.000 0.000 0.292 77 I C -0.052 176.087 176.117 0.036 0.000 0.991 77 I CA -0.238 61.093 61.300 0.051 0.000 1.227 77 I CB 1.303 39.371 38.000 0.114 0.000 1.366 77 I HN 0.330 nan 8.210 nan 0.000 0.466 78 V N 7.789 127.720 119.914 0.028 0.000 2.408 78 V HA 0.347 4.467 4.120 0.000 0.000 0.267 78 V C 0.415 176.566 176.094 0.096 0.000 1.047 78 V CA -0.347 61.985 62.300 0.055 0.000 0.937 78 V CB 0.826 32.673 31.823 0.040 0.000 0.999 78 V HN 0.455 nan 8.190 nan 0.000 0.472 79 L N 5.354 126.619 121.223 0.071 0.000 2.303 79 L HA 0.833 5.173 4.340 0.000 0.000 0.266 79 L C -0.326 176.576 176.870 0.054 0.000 1.011 79 L CA -1.078 53.788 54.840 0.043 0.000 0.818 79 L CB 2.243 44.285 42.059 -0.029 0.000 1.326 79 L HN 0.543 nan 8.230 nan 0.000 0.435 80 V N -1.108 118.832 119.914 0.042 0.000 2.680 80 V HA 0.597 4.717 4.120 0.000 0.000 0.309 80 V C -0.789 175.339 176.094 0.056 0.000 1.052 80 V CA -0.852 61.482 62.300 0.057 0.000 0.908 80 V CB 1.696 33.557 31.823 0.064 0.000 1.001 80 V HN 0.747 nan 8.190 nan 0.000 0.431 81 K N 3.589 124.041 120.400 0.086 0.000 2.358 81 K HA 0.669 4.989 4.320 0.000 0.000 0.260 81 K C -0.840 175.888 176.600 0.214 0.000 0.956 81 K CA -0.409 55.956 56.287 0.131 0.000 0.834 81 K CB 1.509 34.075 32.500 0.111 0.000 1.102 81 K HN 1.066 nan 8.250 nan 0.000 0.431 82 Q N 3.156 123.094 119.800 0.230 0.000 2.435 82 Q HA 0.295 4.635 4.340 0.000 0.000 0.282 82 Q C -1.232 174.805 176.000 0.062 0.000 1.020 82 Q CA -1.012 54.931 55.803 0.232 0.000 0.820 82 Q CB 1.112 29.936 28.738 0.144 0.000 1.436 82 Q HN 0.458 nan 8.270 nan 0.000 0.395 83 F N 2.071 121.805 119.950 -0.360 0.000 2.495 83 F HA 0.320 4.847 4.527 0.000 0.000 0.365 83 F C -0.423 175.211 175.800 -0.277 0.000 1.090 83 F CA -0.025 57.559 58.000 -0.693 0.000 1.235 83 F CB 0.661 39.141 39.000 -0.867 0.000 1.119 83 F HN 0.398 nan 8.300 nan 0.000 0.562 84 R N 7.731 127.713 120.500 -0.863 0.000 2.337 84 R HA 0.243 4.583 4.340 0.000 0.000 0.319 84 R C -2.033 173.845 176.300 -0.703 0.000 0.954 84 R CA -2.054 53.721 56.100 -0.541 0.000 0.840 84 R CB 1.182 31.288 30.300 -0.323 0.000 1.164 84 R HN 0.406 nan 8.270 nan 0.000 0.472 85 P HA -0.134 nan 4.420 nan 0.000 0.215 85 P C -1.276 175.933 177.300 -0.152 0.000 1.163 85 P CA 1.464 64.481 63.100 -0.139 0.000 0.894 85 P CB -0.280 31.438 31.700 0.029 0.000 0.791 86 P HA -0.130 nan 4.420 nan 0.000 0.215 86 P C 1.560 178.788 177.300 -0.120 0.000 1.153 86 P CA 1.540 64.584 63.100 -0.093 0.000 0.853 86 P CB -0.488 31.166 31.700 -0.076 0.000 0.788 87 M N -2.623 116.862 119.600 -0.192 0.000 2.419 87 M HA 0.146 4.626 4.480 0.000 0.000 0.264 87 M C 1.314 177.493 176.300 -0.201 0.000 1.082 87 M CA 1.393 56.583 55.300 -0.183 0.000 1.119 87 M CB -1.603 30.874 32.600 -0.204 0.000 1.398 87 M HN 0.143 nan 8.290 nan 0.000 0.453 88 G N 1.095 109.711 108.800 -0.306 0.000 2.221 88 G HA2 -0.095 3.865 3.960 0.000 0.000 0.265 88 G HA3 -0.095 3.865 3.960 0.000 0.000 0.265 88 G C 0.365 175.150 174.900 -0.192 0.000 1.041 88 G CA 0.338 45.325 45.100 -0.188 0.000 0.807 88 G HN 0.831 nan 8.290 nan 0.000 0.502 89 G N -2.043 106.408 108.800 -0.583 0.000 2.428 89 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 89 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 89 G C -1.125 173.518 174.900 -0.428 0.000 1.303 89 G CA -0.798 44.160 45.100 -0.238 0.000 0.825 89 G HN 0.461 nan 8.290 nan 0.000 0.484 90 Y N -0.628 119.667 120.300 -0.008 0.000 2.299 90 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 90 Y C 0.773 176.653 175.900 -0.034 0.000 1.164 90 Y CA -0.140 57.971 58.100 0.019 0.000 1.234 90 Y CB 1.491 40.012 38.460 0.102 0.000 1.219 90 Y HN 0.514 nan 8.280 nan 0.000 0.497 91 C N 4.304 123.651 119.300 0.079 0.000 2.634 91 C HA 0.594 5.054 4.460 0.000 0.000 0.313 91 C C -0.180 174.836 174.990 0.044 0.000 1.198 91 C CA -1.218 57.816 59.018 0.026 0.000 1.605 91 C CB 1.030 28.744 27.740 -0.044 0.000 2.196 91 C HN 0.664 nan 8.230 nan 0.000 0.486 92 I N 2.726 123.302 120.570 0.010 0.000 2.339 92 I HA 0.411 4.581 4.170 0.000 0.000 0.290 92 I C -0.090 175.985 176.117 -0.070 0.000 0.994 92 I CA 0.246 61.538 61.300 -0.013 0.000 1.191 92 I CB 0.994 38.983 38.000 -0.019 0.000 1.343 92 I HN 0.772 nan 8.210 nan 0.000 0.458 93 E N 4.658 124.812 120.200 -0.076 0.000 2.450 93 E HA 0.487 4.837 4.350 0.000 0.000 0.272 93 E C -1.344 175.181 176.600 -0.126 0.000 0.967 93 E CA -0.819 55.505 56.400 -0.127 0.000 0.818 93 E CB 1.816 31.494 29.700 -0.036 0.000 1.401 93 E HN 0.238 nan 8.360 nan 0.000 0.450 94 F N 1.380 121.316 119.950 -0.023 0.000 2.396 94 F HA 0.286 4.813 4.527 -0.000 0.000 0.343 94 F C -1.852 173.932 175.800 -0.026 0.000 1.104 94 F CA -2.046 55.927 58.000 -0.045 0.000 1.161 94 F CB 0.804 39.759 39.000 -0.075 0.000 1.146 94 F HN 0.071 nan 8.300 nan 0.000 0.522 95 P HA 0.056 nan 4.420 nan 0.000 0.263 95 P C -1.011 176.339 177.300 0.084 0.000 1.175 95 P CA 0.441 63.603 63.100 0.105 0.000 0.761 95 P CB 0.553 32.306 31.700 0.088 0.000 0.794 96 A N 2.467 125.319 122.820 0.052 0.000 2.602 96 A HA 0.918 5.238 4.320 0.000 0.000 0.290 96 A C -0.523 177.065 177.584 0.007 0.000 1.114 96 A CA -0.075 51.982 52.037 0.033 0.000 0.683 96 A CB 1.848 20.873 19.000 0.043 0.000 1.281 96 A HN 0.643 nan 8.150 nan 0.000 0.416 97 G N -0.901 107.898 108.800 -0.002 0.000 2.466 97 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 97 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 97 G C -1.575 173.316 174.900 -0.016 0.000 1.460 97 G CA -0.770 44.318 45.100 -0.019 0.000 0.791 97 G HN 0.788 nan 8.290 nan 0.000 0.505 98 L N 0.284 121.491 121.223 -0.027 0.000 2.418 98 L HA 0.500 4.840 4.340 0.000 0.000 0.265 98 L C 0.304 177.174 176.870 0.001 0.000 1.143 98 L CA -0.680 54.151 54.840 -0.014 0.000 0.809 98 L CB 1.150 43.194 42.059 -0.025 0.000 1.124 98 L HN 0.342 nan 8.230 nan 0.000 0.456 99 I N 1.401 121.981 120.570 0.016 0.000 2.395 99 I HA 0.126 4.296 4.170 0.000 0.000 0.289 99 I C -0.051 176.079 176.117 0.022 0.000 1.023 99 I CA -0.608 60.706 61.300 0.023 0.000 1.350 99 I CB 0.837 38.861 38.000 0.041 0.000 1.409 99 I HN 0.499 nan 8.210 nan 0.000 0.507 100 D N 4.404 124.815 120.400 0.019 0.000 2.371 100 D HA 0.093 4.733 4.640 0.000 0.000 0.242 100 D C -0.231 176.083 176.300 0.023 0.000 1.218 100 D CA -0.032 53.980 54.000 0.021 0.000 0.945 100 D CB 0.653 41.462 40.800 0.016 0.000 1.137 100 D HN 0.391 nan 8.370 nan 0.000 0.464 101 D N -0.925 119.489 120.400 0.024 0.000 2.304 101 D HA 0.329 4.969 4.640 0.000 0.000 0.250 101 D C 1.177 177.487 176.300 0.017 0.000 1.107 101 D CA 0.321 54.334 54.000 0.022 0.000 0.885 101 D CB 1.332 42.147 40.800 0.024 0.000 1.192 101 D HN 0.567 nan 8.370 nan 0.000 0.436 102 G N 2.999 111.808 108.800 0.015 0.000 2.179 102 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 102 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 102 G C 0.381 175.286 174.900 0.008 0.000 0.977 102 G CA 0.458 45.564 45.100 0.010 0.000 0.641 102 G HN 0.581 nan 8.290 nan 0.000 0.533 103 E N 0.741 120.946 120.200 0.010 0.000 2.191 103 E HA 0.545 4.895 4.350 0.000 0.000 0.278 103 E C 0.223 176.825 176.600 0.003 0.000 0.972 103 E CA -0.074 56.330 56.400 0.005 0.000 0.804 103 E CB 0.914 30.619 29.700 0.007 0.000 1.110 103 E HN 0.102 nan 8.360 nan 0.000 0.394 104 T N 3.917 118.467 114.554 -0.008 0.000 2.910 104 T HA 0.207 4.557 4.350 0.000 0.000 0.293 104 T C -1.847 172.836 174.700 -0.028 0.000 1.015 104 T CA -1.835 60.252 62.100 -0.021 0.000 1.094 104 T CB 1.011 69.860 68.868 -0.033 0.000 0.968 104 T HN 0.343 nan 8.240 nan 0.000 0.521 105 P HA -0.071 nan 4.420 nan 0.000 0.216 105 P C 1.054 178.313 177.300 -0.068 0.000 1.150 105 P CA 1.087 64.152 63.100 -0.059 0.000 0.843 105 P CB 0.185 31.751 31.700 -0.223 0.000 0.787 106 E N -0.567 119.580 120.200 -0.089 0.000 2.077 106 E HA -0.134 4.216 4.350 0.000 0.000 0.193 106 E C 2.120 178.696 176.600 -0.041 0.000 0.989 106 E CA 1.540 57.899 56.400 -0.068 0.000 0.800 106 E CB -0.968 28.691 29.700 -0.069 0.000 0.746 106 E HN 0.163 nan 8.360 nan 0.000 0.452 107 A N 0.858 123.659 122.820 -0.032 0.000 1.897 107 A HA 0.023 4.343 4.320 0.000 0.000 0.215 107 A C 2.361 179.938 177.584 -0.013 0.000 1.181 107 A CA 1.499 53.525 52.037 -0.019 0.000 0.620 107 A CB -0.791 18.200 19.000 -0.015 0.000 0.821 107 A HN 0.279 nan 8.150 nan 0.000 0.443 108 A N -0.060 122.755 122.820 -0.010 0.000 1.978 108 A HA 0.115 4.435 4.320 0.000 0.000 0.220 108 A C 2.431 180.013 177.584 -0.003 0.000 1.170 108 A CA 2.137 54.173 52.037 -0.002 0.000 0.636 108 A CB -0.847 18.158 19.000 0.008 0.000 0.810 108 A HN 0.992 nan 8.150 nan 0.000 0.448 109 A N -0.439 122.376 122.820 -0.010 0.000 1.897 109 A HA 0.071 4.391 4.320 0.000 0.000 0.215 109 A C 2.117 179.696 177.584 -0.009 0.000 1.181 109 A CA 1.307 53.337 52.037 -0.013 0.000 0.620 109 A CB -0.492 18.491 19.000 -0.027 0.000 0.821 109 A HN 0.449 nan 8.150 nan 0.000 0.443 110 L N -1.010 120.207 121.223 -0.010 0.000 2.217 110 L HA -0.103 4.237 4.340 0.000 0.000 0.211 110 L C 2.748 179.621 176.870 0.005 0.000 1.107 110 L CA 1.345 56.184 54.840 -0.002 0.000 0.783 110 L CB -0.411 41.644 42.059 -0.005 0.000 0.919 110 L HN 0.505 nan 8.230 nan 0.000 0.442 111 R N 0.578 121.078 120.500 0.000 0.000 2.062 111 R HA -0.213 4.127 4.340 0.000 0.000 0.231 111 R C 2.189 178.489 176.300 0.001 0.000 1.136 111 R CA 1.656 57.756 56.100 -0.000 0.000 0.948 111 R CB -0.068 30.230 30.300 -0.003 0.000 0.845 111 R HN 0.097 nan 8.270 nan 0.000 0.430 112 E N 0.633 120.834 120.200 0.001 0.000 2.085 112 E HA -0.205 4.145 4.350 0.000 0.000 0.194 112 E C 1.869 178.477 176.600 0.013 0.000 0.994 112 E CA 1.257 57.658 56.400 0.002 0.000 0.801 112 E CB -0.268 29.433 29.700 0.003 0.000 0.743 112 E HN 0.325 nan 8.360 nan 0.000 0.453 113 L N 0.767 122.004 121.223 0.023 0.000 2.083 113 L HA -0.117 4.223 4.340 0.000 0.000 0.209 113 L C 2.145 179.048 176.870 0.055 0.000 1.083 113 L CA 1.992 56.861 54.840 0.049 0.000 0.752 113 L CB -0.372 41.718 42.059 0.052 0.000 0.899 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 E N -0.668 119.553 120.200 0.035 0.000 2.072 114 E HA -0.208 4.142 4.350 0.000 0.000 0.190 114 E C 1.985 178.582 176.600 -0.005 0.000 0.982 114 E CA 1.059 57.472 56.400 0.021 0.000 0.803 114 E CB -0.000 29.708 29.700 0.014 0.000 0.755 114 E HN 0.632 nan 8.360 nan 0.000 0.453 115 E N 0.458 120.654 120.200 -0.007 0.000 2.038 115 E HA -0.222 4.128 4.350 0.000 0.000 0.195 115 E C 2.049 178.634 176.600 -0.025 0.000 1.000 115 E CA 1.428 57.815 56.400 -0.021 0.000 0.803 115 E CB -0.004 29.682 29.700 -0.023 0.000 0.750 115 E HN 0.301 nan 8.360 nan 0.000 0.448 116 E N -0.800 119.395 120.200 -0.009 0.000 2.158 116 E HA -0.095 4.255 4.350 0.000 0.000 0.191 116 E C 1.957 178.555 176.600 -0.003 0.000 0.982 116 E CA 1.557 57.956 56.400 -0.002 0.000 0.823 116 E CB 0.229 29.940 29.700 0.018 0.000 0.766 116 E HN 0.311 nan 8.360 nan 0.000 0.468 117 T N -4.915 109.638 114.554 -0.001 0.000 2.958 117 T HA 0.319 4.669 4.350 0.000 0.000 0.256 117 T C 1.517 176.095 174.700 -0.202 0.000 0.983 117 T CA 0.488 62.557 62.100 -0.051 0.000 0.924 117 T CB 1.098 70.027 68.868 0.101 0.000 1.136 117 T HN 0.227 nan 8.240 nan 0.000 0.506 118 G N 0.661 109.393 108.800 -0.114 0.000 2.199 118 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 118 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 118 G C -0.159 174.676 174.900 -0.109 0.000 0.982 118 G CA 0.044 45.061 45.100 -0.138 0.000 0.632 118 G HN 0.587 nan 8.290 nan 0.000 0.529 119 Y N 0.920 121.219 120.300 -0.002 0.000 2.336 119 Y HA 0.576 5.126 4.550 0.000 0.000 0.331 119 Y C 1.041 176.937 175.900 -0.007 0.000 1.211 119 Y CA -0.153 57.945 58.100 -0.004 0.000 1.346 119 Y CB 0.836 39.294 38.460 -0.003 0.000 1.271 119 Y HN 0.006 nan 8.280 nan 0.000 0.538 120 K N 1.737 122.250 120.400 0.188 0.000 2.463 120 K HA 0.609 4.929 4.320 0.000 0.000 0.255 120 K C -0.111 176.524 176.600 0.057 0.000 0.942 120 K CA -0.435 55.905 56.287 0.089 0.000 0.814 120 K CB 1.687 34.221 32.500 0.058 0.000 1.122 120 K HN 0.920 nan 8.250 nan 0.000 0.425 121 G N 2.109 110.926 108.800 0.028 0.000 3.251 121 G HA2 0.446 4.406 3.960 0.000 0.000 0.248 121 G HA3 0.446 4.406 3.960 0.000 0.000 0.248 121 G C -1.351 173.543 174.900 -0.010 0.000 1.320 121 G CA -0.494 44.604 45.100 -0.002 0.000 0.982 121 G HN 0.515 nan 8.290 nan 0.000 0.575 122 D N -0.448 119.939 120.400 -0.022 0.000 2.619 122 D HA 0.425 5.065 4.640 0.000 0.000 0.241 122 D C -0.184 176.096 176.300 -0.032 0.000 1.087 122 D CA -0.563 53.423 54.000 -0.023 0.000 0.851 122 D CB 2.301 43.088 40.800 -0.021 0.000 1.474 122 D HN 0.108 nan 8.370 nan 0.000 0.478 123 I N 2.220 122.770 120.570 -0.033 0.000 2.494 123 I HA 0.162 4.332 4.170 0.000 0.000 0.289 123 I C 1.054 177.148 176.117 -0.038 0.000 1.106 123 I CA 0.189 61.464 61.300 -0.041 0.000 1.369 123 I CB 0.046 38.019 38.000 -0.044 0.000 1.410 123 I HN 0.578 nan 8.210 nan 0.000 0.523 124 A N 6.221 129.016 122.820 -0.041 0.000 2.014 124 A HA 0.215 4.535 4.320 0.000 0.000 0.210 124 A C 0.642 178.206 177.584 -0.032 0.000 1.188 124 A CA 0.481 52.498 52.037 -0.033 0.000 0.731 124 A CB 0.304 19.285 19.000 -0.031 0.000 0.858 124 A HN 0.735 nan 8.150 nan 0.000 0.464 125 E N -2.694 117.482 120.200 -0.040 0.000 2.407 125 E HA 0.487 4.837 4.350 0.000 0.000 0.279 125 E C -1.893 174.679 176.600 -0.047 0.000 1.012 125 E CA -0.649 55.729 56.400 -0.036 0.000 0.800 125 E CB 2.212 31.896 29.700 -0.026 0.000 1.276 125 E HN 0.192 nan 8.360 nan 0.000 0.452 126 C N 2.215 121.489 119.300 -0.042 0.000 2.716 126 C HA 0.515 4.975 4.460 0.000 0.000 0.366 126 C C -0.248 174.733 174.990 -0.015 0.000 1.073 126 C CA -0.352 58.635 59.018 -0.052 0.000 1.260 126 C CB 0.005 27.684 27.740 -0.101 0.000 1.755 126 C HN 0.824 nan 8.230 nan 0.000 0.475 127 S N 7.191 122.913 115.700 0.038 0.000 2.614 127 S HA 0.713 5.183 4.470 0.000 0.000 0.265 127 S C -2.180 172.551 174.600 0.218 0.000 1.303 127 S CA -0.530 57.727 58.200 0.094 0.000 1.000 127 S CB 0.875 64.125 63.200 0.083 0.000 0.935 127 S HN 0.778 nan 8.310 nan 0.000 0.551 128 P HA 0.320 nan 4.420 nan 0.000 0.297 128 P C -0.730 176.627 177.300 0.095 0.000 1.303 128 P CA -0.577 62.640 63.100 0.195 0.000 0.753 128 P CB 0.154 31.902 31.700 0.080 0.000 1.281 129 A N -0.034 122.731 122.820 -0.092 0.000 2.454 129 A HA 0.463 4.783 4.320 0.000 0.000 0.260 129 A C 0.295 177.784 177.584 -0.159 0.000 1.106 129 A CA -0.232 51.593 52.037 -0.353 0.000 0.780 129 A CB -0.715 18.108 19.000 -0.296 0.000 1.044 129 A HN 0.367 nan 8.150 nan 0.000 0.498 130 V N 0.736 120.561 119.914 -0.149 0.000 2.680 130 V HA 0.633 4.753 4.120 0.000 0.000 0.309 130 V C 0.190 176.245 176.094 -0.065 0.000 1.052 130 V CA -1.130 61.128 62.300 -0.071 0.000 0.908 130 V CB 0.503 32.308 31.823 -0.031 0.000 1.001 130 V HN 1.270 nan 8.190 nan 0.000 0.431 131 C N 4.907 124.180 119.300 -0.044 0.000 2.593 131 C HA 0.495 4.955 4.460 0.000 0.000 0.409 131 C C 1.591 176.571 174.990 -0.016 0.000 1.304 131 C CA -0.674 58.323 59.018 -0.036 0.000 2.007 131 C CB 0.130 27.847 27.740 -0.037 0.000 2.614 131 C HN 0.958 nan 8.230 nan 0.000 0.585 132 M N 1.532 121.125 119.600 -0.012 0.000 2.102 132 M HA 0.061 4.541 4.480 0.000 0.000 0.259 132 M C 0.700 177.006 176.300 0.010 0.000 1.083 132 M CA 1.728 57.030 55.300 0.003 0.000 1.141 132 M CB -0.673 31.928 32.600 0.002 0.000 1.318 132 M HN 0.856 nan 8.290 nan 0.000 0.421 133 D N 0.054 120.459 120.400 0.009 0.000 2.468 133 D HA 0.225 4.865 4.640 0.000 0.000 0.272 133 D C -1.915 174.396 176.300 0.017 0.000 1.221 133 D CA -1.598 52.414 54.000 0.020 0.000 0.860 133 D CB 1.125 41.942 40.800 0.029 0.000 1.190 133 D HN 0.023 nan 8.370 nan 0.000 0.509 134 P HA -0.112 nan 4.420 nan 0.000 0.220 134 P C 1.188 178.467 177.300 -0.036 0.000 1.144 134 P CA 0.793 63.872 63.100 -0.035 0.000 0.800 134 P CB 0.369 32.040 31.700 -0.048 0.000 0.772 135 G N -1.501 107.326 108.800 0.045 0.000 2.880 135 G HA2 0.079 4.039 3.960 0.000 0.000 0.209 135 G HA3 0.079 4.039 3.960 0.000 0.000 0.209 135 G C 1.190 176.277 174.900 0.312 0.000 1.157 135 G CA 0.126 45.327 45.100 0.168 0.000 0.779 135 G HN 0.277 nan 8.290 nan 0.000 0.539 136 L N 0.077 121.409 121.223 0.180 0.000 2.738 136 L HA 0.445 4.785 4.340 0.000 0.000 0.175 136 L C 1.259 178.209 176.870 0.134 0.000 1.125 136 L CA 1.073 56.028 54.840 0.190 0.000 0.857 136 L CB 0.275 42.401 42.059 0.113 0.000 1.300 136 L HN 0.115 nan 8.230 nan 0.000 0.499 137 S N -0.528 115.214 115.700 0.070 0.000 2.766 137 S HA 0.317 4.787 4.470 0.000 0.000 0.307 137 S C 0.353 174.958 174.600 0.008 0.000 1.121 137 S CA -0.058 58.169 58.200 0.044 0.000 0.980 137 S CB 0.887 64.109 63.200 0.037 0.000 1.159 137 S HN 0.450 nan 8.310 nan 0.000 0.546 138 N N -0.880 117.822 118.700 0.003 0.000 2.230 138 N HA 0.070 4.810 4.740 0.000 0.000 0.202 138 N C -0.254 175.245 175.510 -0.018 0.000 1.119 138 N CA -0.298 52.740 53.050 -0.019 0.000 0.851 138 N CB -0.937 37.541 38.487 -0.015 0.000 0.990 138 N HN 0.450 nan 8.380 nan 0.000 0.497 139 C N 2.187 121.483 119.300 -0.007 0.000 2.596 139 C HA 0.302 4.762 4.460 0.000 0.000 0.414 139 C C 0.971 175.943 174.990 -0.029 0.000 1.396 139 C CA 0.200 59.211 59.018 -0.011 0.000 1.698 139 C CB -0.992 26.747 27.740 -0.002 0.000 2.572 139 C HN 0.604 nan 8.230 nan 0.000 0.604 140 T N 2.911 117.439 114.554 -0.044 0.000 2.903 140 T HA 0.819 5.169 4.350 0.000 0.000 0.299 140 T C -0.666 173.978 174.700 -0.093 0.000 1.093 140 T CA -0.673 61.381 62.100 -0.076 0.000 1.002 140 T CB 1.432 70.237 68.868 -0.105 0.000 1.127 140 T HN 0.772 nan 8.240 nan 0.000 0.488 141 I N -2.008 118.488 120.570 -0.123 0.000 3.354 141 I HA 0.664 4.834 4.170 0.000 0.000 0.316 141 I C -1.391 174.611 176.117 -0.193 0.000 1.182 141 I CA -1.429 59.806 61.300 -0.109 0.000 0.942 141 I CB 2.287 40.270 38.000 -0.029 0.000 1.299 141 I HN 0.593 nan 8.210 nan 0.000 0.473 142 H N 2.376 121.436 119.070 -0.017 0.000 2.708 142 H HA 0.551 5.107 4.556 -0.000 0.000 0.320 142 H C -0.928 174.374 175.328 -0.043 0.000 0.991 142 H CA -0.496 55.537 56.048 -0.026 0.000 1.243 142 H CB 2.011 31.759 29.762 -0.025 0.000 1.446 142 H HN 0.450 nan 8.280 nan 0.000 0.502 143 I N 4.363 124.974 120.570 0.068 0.000 2.363 143 I HA 0.043 4.213 4.170 0.000 0.000 0.292 143 I C 0.137 176.229 176.117 -0.043 0.000 1.075 143 I CA -0.290 60.993 61.300 -0.028 0.000 1.333 143 I CB 0.519 38.484 38.000 -0.057 0.000 1.415 143 I HN 0.090 nan 8.210 nan 0.000 0.502 144 V N 5.581 125.446 119.914 -0.082 0.000 2.384 144 V HA 0.239 4.359 4.120 0.000 0.000 0.287 144 V C 0.325 176.339 176.094 -0.133 0.000 1.020 144 V CA -0.561 61.687 62.300 -0.086 0.000 0.850 144 V CB 1.610 33.392 31.823 -0.067 0.000 0.987 144 V HN 0.678 nan 8.190 nan 0.000 0.436 145 T N 4.983 119.468 114.554 -0.114 0.000 2.780 145 T HA 0.485 4.835 4.350 0.000 0.000 0.294 145 T C -0.185 174.460 174.700 -0.093 0.000 0.949 145 T CA -0.135 61.891 62.100 -0.124 0.000 1.074 145 T CB 1.061 69.880 68.868 -0.081 0.000 0.910 145 T HN 0.381 nan 8.240 nan 0.000 0.501 146 V N 4.368 124.223 119.914 -0.099 0.000 2.531 146 V HA 0.454 4.574 4.120 0.000 0.000 0.301 146 V C 0.490 176.541 176.094 -0.071 0.000 1.034 146 V CA -1.079 61.178 62.300 -0.073 0.000 0.865 146 V CB 1.999 33.784 31.823 -0.064 0.000 0.995 146 V HN 1.066 nan 8.190 nan 0.000 0.424 147 T N 3.292 117.812 114.554 -0.057 0.000 2.845 147 T HA 0.770 5.120 4.350 0.000 0.000 0.288 147 T C -0.479 174.180 174.700 -0.068 0.000 0.980 147 T CA -0.388 61.677 62.100 -0.059 0.000 1.071 147 T CB 1.070 69.914 68.868 -0.041 0.000 0.941 147 T HN 0.369 nan 8.240 nan 0.000 0.487 148 I N 3.275 123.785 120.570 -0.101 0.000 2.382 148 I HA 0.263 4.433 4.170 0.000 0.000 0.286 148 I C 0.263 176.318 176.117 -0.102 0.000 1.002 148 I CA -0.927 60.298 61.300 -0.125 0.000 1.135 148 I CB 1.456 39.291 38.000 -0.275 0.000 1.288 148 I HN 0.632 nan 8.210 nan 0.000 0.448 149 N N 5.009 123.678 118.700 -0.052 0.000 2.400 149 N HA 0.073 4.813 4.740 0.000 0.000 0.267 149 N C 0.993 176.491 175.510 -0.020 0.000 1.208 149 N CA 0.227 53.259 53.050 -0.030 0.000 0.951 149 N CB 1.473 39.955 38.487 -0.009 0.000 1.227 149 N HN 0.856 nan 8.380 nan 0.000 0.488 150 G N 2.627 111.407 108.800 -0.032 0.000 2.403 150 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 150 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 150 G C 0.994 175.909 174.900 0.025 0.000 1.154 150 G CA 0.316 45.413 45.100 -0.005 0.000 0.784 150 G HN 0.583 nan 8.290 nan 0.000 0.538 151 D N 0.958 121.367 120.400 0.015 0.000 2.182 151 D HA -0.081 4.559 4.640 0.000 0.000 0.201 151 D C 0.786 177.100 176.300 0.023 0.000 0.986 151 D CA 0.519 54.531 54.000 0.019 0.000 0.847 151 D CB -0.187 40.619 40.800 0.010 0.000 0.942 151 D HN 0.203 nan 8.370 nan 0.000 0.467 152 D N 0.080 120.495 120.400 0.024 0.000 2.525 152 D HA 0.035 4.675 4.640 0.000 0.000 0.235 152 D C 0.983 177.305 176.300 0.037 0.000 1.137 152 D CA 0.091 54.107 54.000 0.027 0.000 0.868 152 D CB 1.321 42.138 40.800 0.029 0.000 1.180 152 D HN -0.003 nan 8.370 nan 0.000 0.465 153 A N 3.898 126.736 122.820 0.029 0.000 2.014 153 A HA -0.145 4.175 4.320 0.000 0.000 0.218 153 A C 1.924 179.528 177.584 0.033 0.000 1.163 153 A CA 1.151 53.205 52.037 0.029 0.000 0.652 153 A CB -0.250 18.762 19.000 0.019 0.000 0.808 153 A HN 0.788 nan 8.150 nan 0.000 0.449 154 E N 0.061 120.282 120.200 0.035 0.000 2.204 154 E HA -0.151 4.199 4.350 0.000 0.000 0.195 154 E C 0.641 177.277 176.600 0.060 0.000 0.990 154 E CA 1.088 57.511 56.400 0.037 0.000 0.821 154 E CB -0.006 29.715 29.700 0.035 0.000 0.750 154 E HN 0.580 nan 8.360 nan 0.000 0.477 155 N N -0.750 118.007 118.700 0.095 0.000 2.214 155 N HA 0.111 4.852 4.740 0.000 0.000 0.214 155 N C 0.728 176.344 175.510 0.177 0.000 1.132 155 N CA 0.449 53.611 53.050 0.186 0.000 0.856 155 N CB 1.096 39.734 38.487 0.252 0.000 1.020 155 N HN 0.090 nan 8.380 nan 0.000 0.509 156 A N 0.947 123.823 122.820 0.093 0.000 1.854 156 A HA 0.052 4.372 4.320 0.000 0.000 0.214 156 A C 1.309 178.922 177.584 0.048 0.000 1.192 156 A CA 0.986 53.068 52.037 0.074 0.000 0.611 156 A CB 0.160 19.188 19.000 0.047 0.000 0.832 156 A HN 0.029 nan 8.150 nan 0.000 0.442 157 R N 0.579 121.088 120.500 0.015 0.000 2.335 157 R HA 0.316 4.656 4.340 0.000 0.000 0.302 157 R C -2.920 173.342 176.300 -0.062 0.000 1.147 157 R CA -1.844 54.244 56.100 -0.020 0.000 1.111 157 R CB 0.727 31.020 30.300 -0.012 0.000 1.122 157 R HN 0.236 nan 8.270 nan 0.000 0.557 158 P HA 0.019 nan 4.420 nan 0.000 0.265 158 P C -0.818 176.382 177.300 -0.167 0.000 1.193 158 P CA 0.149 63.094 63.100 -0.257 0.000 0.765 158 P CB 0.628 31.986 31.700 -0.569 0.000 0.823 159 K N 4.167 124.489 120.400 -0.131 0.000 2.592 159 K HA 0.286 4.606 4.320 0.000 0.000 0.212 159 K C -2.330 174.222 176.600 -0.081 0.000 1.013 159 K CA -1.629 54.607 56.287 -0.085 0.000 1.034 159 K CB 1.169 33.638 32.500 -0.053 0.000 1.292 159 K HN 0.414 nan 8.250 nan 0.000 0.521 160 P HA 0.069 nan 4.420 nan 0.000 0.272 160 P C -0.838 176.431 177.300 -0.052 0.000 1.223 160 P CA -0.435 62.623 63.100 -0.070 0.000 0.784 160 P CB 0.969 32.627 31.700 -0.071 0.000 0.923 161 K N 3.348 123.720 120.400 -0.047 0.000 2.562 161 K HA 0.327 4.647 4.320 0.000 0.000 0.206 161 K C -2.226 174.340 176.600 -0.057 0.000 1.033 161 K CA -2.196 54.063 56.287 -0.045 0.000 1.029 161 K CB 0.242 32.721 32.500 -0.035 0.000 1.393 161 K HN 0.292 nan 8.250 nan 0.000 0.539 162 P HA 0.128 nan 4.420 nan 0.000 0.271 162 P C -0.122 177.106 177.300 -0.119 0.000 1.233 162 P CA -0.129 62.903 63.100 -0.113 0.000 0.789 162 P CB 1.438 33.041 31.700 -0.161 0.000 0.951 163 G N 0.342 109.060 108.800 -0.137 0.000 3.247 163 G HA2 0.176 4.136 3.960 0.000 0.000 0.163 163 G HA3 0.176 4.136 3.960 0.000 0.000 0.163 163 G C -0.748 174.068 174.900 -0.139 0.000 1.206 163 G CA -0.451 44.581 45.100 -0.114 0.000 0.918 163 G HN 0.408 nan 8.290 nan 0.000 0.625 164 D N 1.290 121.634 120.400 -0.094 0.000 2.501 164 D HA 0.306 4.946 4.640 0.000 0.000 0.268 164 D C 1.398 177.639 176.300 -0.099 0.000 1.361 164 D CA 1.250 55.209 54.000 -0.069 0.000 1.258 164 D CB -0.578 40.205 40.800 -0.029 0.000 1.136 164 D HN 0.932 nan 8.370 nan 0.000 0.528 165 G N 2.315 111.019 108.800 -0.160 0.000 2.283 165 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 165 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 165 G C 0.190 174.872 174.900 -0.362 0.000 1.029 165 G CA 0.180 45.160 45.100 -0.199 0.000 0.840 165 G HN 0.575 nan 8.290 nan 0.000 0.505 166 E N -0.183 119.724 120.200 -0.488 0.000 2.081 166 E HA 0.542 4.892 4.350 0.000 0.000 0.281 166 E C -0.509 175.772 176.600 -0.532 0.000 0.986 166 E CA -0.867 55.332 56.400 -0.335 0.000 0.796 166 E CB 0.191 29.777 29.700 -0.190 0.000 1.085 166 E HN 0.168 nan 8.360 nan 0.000 0.398 167 F N 3.729 123.698 119.950 0.031 0.000 2.402 167 F HA 0.365 4.892 4.527 -0.000 0.000 0.355 167 F C -0.332 175.506 175.800 0.064 0.000 1.123 167 F CA -0.840 57.187 58.000 0.046 0.000 1.021 167 F CB 1.506 40.542 39.000 0.060 0.000 1.160 167 F HN 0.091 nan 8.300 nan 0.000 0.451 168 V N 2.754 122.766 119.914 0.163 0.000 2.531 168 V HA 0.325 4.445 4.120 0.000 0.000 0.301 168 V C -0.535 175.627 176.094 0.113 0.000 1.034 168 V CA -0.944 61.430 62.300 0.125 0.000 0.865 168 V CB 1.831 33.690 31.823 0.059 0.000 0.995 168 V HN 0.725 nan 8.190 nan 0.000 0.424 169 E N 3.513 123.786 120.200 0.121 0.000 2.134 169 E HA 0.521 4.871 4.350 0.000 0.000 0.278 169 E C -1.173 175.468 176.600 0.067 0.000 0.959 169 E CA -0.521 55.930 56.400 0.086 0.000 0.783 169 E CB 1.804 31.553 29.700 0.082 0.000 1.095 169 E HN 0.516 nan 8.360 nan 0.000 0.399 170 V N 6.778 126.723 119.914 0.052 0.000 2.432 170 V HA 0.237 4.357 4.120 0.000 0.000 0.271 170 V C 0.212 176.342 176.094 0.060 0.000 1.046 170 V CA -0.126 62.211 62.300 0.061 0.000 0.945 170 V CB 0.600 32.457 31.823 0.056 0.000 0.992 170 V HN 0.630 nan 8.190 nan 0.000 0.471 171 I N 4.116 124.721 120.570 0.059 0.000 2.382 171 I HA 0.330 4.500 4.170 0.000 0.000 0.286 171 I C 0.080 176.225 176.117 0.047 0.000 1.002 171 I CA 0.002 61.328 61.300 0.043 0.000 1.135 171 I CB 1.767 39.782 38.000 0.024 0.000 1.288 171 I HN 0.486 nan 8.210 nan 0.000 0.448 172 S N 7.448 123.175 115.700 0.045 0.000 2.420 172 S HA 0.570 5.040 4.470 0.000 0.000 0.313 172 S C -0.242 174.362 174.600 0.007 0.000 1.079 172 S CA -0.534 57.685 58.200 0.031 0.000 1.104 172 S CB 0.585 63.805 63.200 0.034 0.000 0.969 172 S HN 0.357 nan 8.310 nan 0.000 0.471 173 L N 4.402 125.629 121.223 0.006 0.000 2.331 173 L HA 0.505 4.845 4.340 0.000 0.000 0.275 173 L C -2.423 174.450 176.870 0.005 0.000 1.022 173 L CA -2.670 52.171 54.840 0.002 0.000 0.812 173 L CB 1.572 43.632 42.059 0.002 0.000 1.257 173 L HN 0.286 nan 8.230 nan 0.000 0.435 174 P HA 0.037 nan 4.420 nan 0.000 0.268 174 P C 0.003 177.316 177.300 0.022 0.000 1.205 174 P CA -0.152 62.956 63.100 0.012 0.000 0.771 174 P CB 0.775 32.476 31.700 0.002 0.000 0.858 175 K N 3.005 123.432 120.400 0.046 0.000 2.155 175 K HA -0.143 4.177 4.320 0.000 0.000 0.203 175 K C 1.334 177.944 176.600 0.018 0.000 1.052 175 K CA 0.963 57.287 56.287 0.062 0.000 0.948 175 K CB -0.091 32.464 32.500 0.092 0.000 0.728 175 K HN 0.362 nan 8.250 nan 0.000 0.448 176 N N 1.779 120.470 118.700 -0.015 0.000 2.016 176 N HA -0.179 4.561 4.740 0.000 0.000 0.194 176 N C 0.169 175.648 175.510 -0.052 0.000 1.078 176 N CA 1.492 54.508 53.050 -0.056 0.000 0.894 176 N CB -0.566 37.841 38.487 -0.134 0.000 1.073 176 N HN 0.222 nan 8.380 nan 0.000 0.480 177 D N 1.314 121.680 120.400 -0.057 0.000 3.085 177 D HA 0.062 4.702 4.640 0.000 0.000 0.243 177 D C 1.377 177.648 176.300 -0.049 0.000 1.232 177 D CA -0.191 53.779 54.000 -0.051 0.000 0.913 177 D CB -0.097 40.674 40.800 -0.047 0.000 1.108 177 D HN 0.150 nan 8.370 nan 0.000 0.468 178 L N 0.680 121.875 121.223 -0.047 0.000 1.989 178 L HA -0.186 4.154 4.340 0.000 0.000 0.211 178 L C 2.021 178.837 176.870 -0.090 0.000 1.071 178 L CA 1.556 56.368 54.840 -0.045 0.000 0.749 178 L CB -0.549 41.504 42.059 -0.011 0.000 0.890 178 L HN 0.190 nan 8.230 nan 0.000 0.431 179 L N -0.721 120.417 121.223 -0.142 0.000 2.013 179 L HA -0.301 4.039 4.340 0.000 0.000 0.212 179 L C 2.480 179.273 176.870 -0.128 0.000 1.073 179 L CA 1.935 56.637 54.840 -0.229 0.000 0.753 179 L CB -0.577 41.330 42.059 -0.254 0.000 0.890 179 L HN 0.384 nan 8.230 nan 0.000 0.432 180 Q N -0.978 118.779 119.800 -0.071 0.000 2.124 180 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 180 Q C 2.359 178.348 176.000 -0.019 0.000 0.977 180 Q CA 1.177 56.963 55.803 -0.029 0.000 0.850 180 Q CB -0.364 28.361 28.738 -0.022 0.000 0.901 180 Q HN 0.225 nan 8.270 nan 0.000 0.429 181 R N 0.407 120.889 120.500 -0.029 0.000 2.096 181 R HA -0.014 4.326 4.340 0.000 0.000 0.235 181 R C 1.940 178.234 176.300 -0.010 0.000 1.127 181 R CA 1.111 57.200 56.100 -0.019 0.000 0.968 181 R CB -0.658 29.629 30.300 -0.022 0.000 0.861 181 R HN 0.347 nan 8.270 nan 0.000 0.440 182 L N 0.180 121.396 121.223 -0.013 0.000 2.056 182 L HA -0.175 4.165 4.340 0.000 0.000 0.207 182 L C 1.791 178.705 176.870 0.074 0.000 1.078 182 L CA 1.366 56.220 54.840 0.024 0.000 0.749 182 L CB -0.413 41.655 42.059 0.015 0.000 0.901 182 L HN 0.063 nan 8.230 nan 0.000 0.433 183 D N 0.013 120.464 120.400 0.085 0.000 2.178 183 D HA -0.128 4.512 4.640 0.000 0.000 0.201 183 D C 2.152 178.476 176.300 0.040 0.000 0.980 183 D CA 1.333 55.393 54.000 0.101 0.000 0.842 183 D CB 0.085 40.947 40.800 0.103 0.000 0.948 183 D HN 0.291 nan 8.370 nan 0.000 0.472 184 A N 0.112 122.942 122.820 0.016 0.000 1.970 184 A HA -0.006 4.314 4.320 0.000 0.000 0.216 184 A C 2.198 179.766 177.584 -0.026 0.000 1.170 184 A CA 0.459 52.492 52.037 -0.006 0.000 0.645 184 A CB -0.560 18.435 19.000 -0.009 0.000 0.816 184 A HN 0.255 nan 8.150 nan 0.000 0.447 185 L N -0.368 120.844 121.223 -0.019 0.000 2.056 185 L HA -0.115 4.225 4.340 0.000 0.000 0.207 185 L C 2.385 179.221 176.870 -0.057 0.000 1.078 185 L CA 1.135 55.954 54.840 -0.034 0.000 0.749 185 L CB -0.122 41.927 42.059 -0.017 0.000 0.901 185 L HN 0.225 nan 8.230 nan 0.000 0.433 186 V N -0.154 119.742 119.914 -0.030 0.000 2.427 186 V HA -0.240 3.880 4.120 0.000 0.000 0.248 186 V C 2.611 178.645 176.094 -0.099 0.000 1.051 186 V CA 1.602 63.879 62.300 -0.039 0.000 1.048 186 V CB -0.733 31.092 31.823 0.005 0.000 0.666 186 V HN 0.554 nan 8.190 nan 0.000 0.456 187 A N -1.161 121.605 122.820 -0.088 0.000 2.066 187 A HA -0.137 4.183 4.320 0.000 0.000 0.218 187 A C 2.282 179.702 177.584 -0.272 0.000 1.157 187 A CA 1.405 53.376 52.037 -0.110 0.000 0.670 187 A CB -0.234 18.745 19.000 -0.034 0.000 0.804 187 A HN 0.540 nan 8.150 nan 0.000 0.453 188 E N -0.526 119.519 120.200 -0.258 0.000 2.216 188 E HA -0.019 4.331 4.350 0.000 0.000 0.192 188 E C 0.922 177.285 176.600 -0.394 0.000 0.973 188 E CA 0.573 56.812 56.400 -0.270 0.000 0.851 188 E CB 0.190 29.814 29.700 -0.128 0.000 0.804 188 E HN 0.723 nan 8.360 nan 0.000 0.477 189 E N -0.840 119.145 120.200 -0.359 0.000 2.583 189 E HA 0.074 4.424 4.350 0.000 0.000 0.213 189 E C -0.726 175.784 176.600 -0.150 0.000 0.989 189 E CA -0.081 56.184 56.400 -0.225 0.000 0.991 189 E CB 0.334 29.974 29.700 -0.100 0.000 1.040 189 E HN 0.309 nan 8.360 nan 0.000 0.481 190 H N -0.230 118.848 119.070 0.014 0.000 2.845 190 H HA -0.207 4.349 4.556 0.000 0.000 0.296 190 H C 0.397 175.742 175.328 0.029 0.000 1.116 190 H CA 0.859 56.918 56.048 0.018 0.000 1.162 190 H CB -2.120 27.653 29.762 0.019 0.000 1.338 190 H HN 0.272 nan 8.280 nan 0.000 0.370 191 L N -2.924 118.344 121.223 0.075 0.000 2.448 191 L HA 0.663 5.003 4.340 0.000 0.000 0.258 191 L C 0.360 177.257 176.870 0.046 0.000 1.104 191 L CA -0.786 54.104 54.840 0.085 0.000 0.800 191 L CB 1.237 43.351 42.059 0.091 0.000 1.241 191 L HN -0.057 nan 8.230 nan 0.000 0.472 192 T N 0.803 115.377 114.554 0.032 0.000 2.794 192 T HA 0.494 4.844 4.350 0.000 0.000 0.280 192 T C -0.111 174.584 174.700 -0.008 0.000 0.987 192 T CA -0.358 61.741 62.100 -0.001 0.000 0.993 192 T CB 1.693 70.547 68.868 -0.023 0.000 0.939 192 T HN 0.403 nan 8.240 nan 0.000 0.449 193 V N 3.224 123.130 119.914 -0.014 0.000 2.567 193 V HA 0.226 4.346 4.120 0.000 0.000 0.289 193 V C 0.471 176.551 176.094 -0.024 0.000 1.049 193 V CA -0.788 61.509 62.300 -0.005 0.000 0.969 193 V CB 1.554 33.416 31.823 0.065 0.000 0.995 193 V HN 0.861 nan 8.190 nan 0.000 0.471 194 D N 3.250 123.622 120.400 -0.046 0.000 2.424 194 D HA 0.241 4.881 4.640 0.000 0.000 0.244 194 D C 1.048 177.347 176.300 -0.002 0.000 1.134 194 D CA 0.545 54.518 54.000 -0.044 0.000 0.881 194 D CB 1.682 42.432 40.800 -0.083 0.000 1.191 194 D HN 0.615 nan 8.370 nan 0.000 0.445 195 A N 4.341 127.170 122.820 0.016 0.000 2.019 195 A HA -0.187 4.133 4.320 0.000 0.000 0.219 195 A C 2.107 179.762 177.584 0.119 0.000 1.164 195 A CA 1.331 53.404 52.037 0.060 0.000 0.644 195 A CB -0.265 18.755 19.000 0.034 0.000 0.805 195 A HN 0.698 nan 8.150 nan 0.000 0.449 196 R N -0.938 119.629 120.500 0.111 0.000 2.073 196 R HA -0.027 4.313 4.340 0.000 0.000 0.229 196 R C 1.988 178.434 176.300 0.244 0.000 1.120 196 R CA 1.321 57.546 56.100 0.208 0.000 0.967 196 R CB -0.470 29.994 30.300 0.274 0.000 0.862 196 R HN 0.351 nan 8.270 nan 0.000 0.436 197 V N -0.050 119.821 119.914 -0.072 0.000 2.407 197 V HA -0.270 3.850 4.120 0.000 0.000 0.248 197 V C 1.771 177.864 176.094 -0.003 0.000 1.055 197 V CA 1.644 63.708 62.300 -0.394 0.000 1.049 197 V CB -0.519 30.920 31.823 -0.640 0.000 0.662 197 V HN 0.304 nan 8.190 nan 0.000 0.455 198 Y N 0.931 121.209 120.300 -0.036 0.000 2.220 198 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 198 Y C 2.815 178.736 175.900 0.036 0.000 1.129 198 Y CA 1.742 59.841 58.100 -0.002 0.000 1.161 198 Y CB -0.125 38.327 38.460 -0.015 0.000 0.997 198 Y HN 0.193 nan 8.280 nan 0.000 0.522 199 S N -0.674 115.156 115.700 0.218 0.000 2.383 199 S HA -0.265 4.205 4.470 0.000 0.000 0.229 199 S C 1.724 176.383 174.600 0.098 0.000 1.030 199 S CA 1.586 59.873 58.200 0.146 0.000 1.002 199 S CB -0.781 62.517 63.200 0.162 0.000 0.829 199 S HN 0.646 nan 8.310 nan 0.000 0.467 200 Y N 2.163 122.498 120.300 0.059 0.000 2.163 200 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 200 Y C 2.422 178.297 175.900 -0.042 0.000 1.136 200 Y CA 1.111 59.252 58.100 0.068 0.000 1.147 200 Y CB -0.678 37.942 38.460 0.266 0.000 0.987 200 Y HN 0.218 nan 8.280 nan 0.000 0.509 201 A N -0.050 122.787 122.820 0.028 0.000 2.015 201 A HA -0.108 4.212 4.320 0.000 0.000 0.219 201 A C 2.239 179.631 177.584 -0.321 0.000 1.163 201 A CA 1.476 53.415 52.037 -0.164 0.000 0.646 201 A CB -0.960 17.902 19.000 -0.229 0.000 0.806 201 A HN 0.580 nan 8.150 nan 0.000 0.448 202 L N -1.182 119.824 121.223 -0.362 0.000 2.109 202 L HA -0.128 4.212 4.340 0.000 0.000 0.207 202 L C 3.055 179.499 176.870 -0.710 0.000 1.086 202 L CA 0.952 55.491 54.840 -0.501 0.000 0.760 202 L CB -0.430 41.410 42.059 -0.364 0.000 0.910 202 L HN 0.451 nan 8.230 nan 0.000 0.437 203 A N 0.036 122.590 122.820 -0.444 0.000 1.897 203 A HA -0.131 4.189 4.320 0.000 0.000 0.215 203 A C 2.200 179.619 177.584 -0.274 0.000 1.181 203 A CA 1.011 52.849 52.037 -0.333 0.000 0.620 203 A CB -0.582 18.287 19.000 -0.217 0.000 0.821 203 A HN 0.322 nan 8.150 nan 0.000 0.443 204 L N -0.450 120.576 121.223 -0.328 0.000 2.043 204 L HA -0.255 4.085 4.340 0.000 0.000 0.212 204 L C 2.674 179.458 176.870 -0.145 0.000 1.075 204 L CA 2.110 56.805 54.840 -0.243 0.000 0.752 204 L CB -0.467 41.441 42.059 -0.252 0.000 0.891 204 L HN 0.506 nan 8.230 nan 0.000 0.432 205 K N -0.698 119.600 120.400 -0.172 0.000 2.025 205 K HA -0.202 4.118 4.320 0.000 0.000 0.207 205 K C 2.229 178.877 176.600 0.079 0.000 1.049 205 K CA 1.388 57.638 56.287 -0.062 0.000 0.933 205 K CB -0.039 32.415 32.500 -0.077 0.000 0.714 205 K HN 0.295 nan 8.250 nan 0.000 0.438 206 H N 0.033 119.072 119.070 -0.052 0.000 2.387 206 H HA -0.059 4.497 4.556 0.000 0.000 0.299 206 H C 1.926 177.237 175.328 -0.028 0.000 1.099 206 H CA 1.406 57.435 56.048 -0.033 0.000 1.315 206 H CB -0.547 29.198 29.762 -0.029 0.000 1.380 206 H HN 0.386 nan 8.280 nan 0.000 0.513 207 A N 1.117 123.986 122.820 0.081 0.000 1.929 207 A HA -0.133 4.187 4.320 0.000 0.000 0.216 207 A C 2.090 179.692 177.584 0.028 0.000 1.176 207 A CA 1.378 53.434 52.037 0.031 0.000 0.628 207 A CB -0.157 18.832 19.000 -0.018 0.000 0.816 207 A HN 0.355 nan 8.150 nan 0.000 0.444 208 N N 0.483 119.196 118.700 0.023 0.000 2.457 208 N HA 0.019 4.759 4.740 0.000 0.000 0.180 208 N C 1.677 177.218 175.510 0.051 0.000 1.050 208 N CA 1.106 54.175 53.050 0.032 0.000 0.906 208 N CB -0.386 38.109 38.487 0.013 0.000 0.968 208 N HN 0.478 nan 8.380 nan 0.000 0.445 209 A N 0.848 123.700 122.820 0.053 0.000 1.898 209 A HA -0.030 4.290 4.320 0.000 0.000 0.216 209 A C 0.895 178.506 177.584 0.045 0.000 1.181 209 A CA 1.259 53.323 52.037 0.045 0.000 0.620 209 A CB 0.032 19.058 19.000 0.044 0.000 0.819 209 A HN 0.164 nan 8.150 nan 0.000 0.442 210 K N -0.874 119.559 120.400 0.055 0.000 2.827 210 K HA 0.281 4.601 4.320 0.000 0.000 0.186 210 K C -2.518 174.138 176.600 0.094 0.000 1.093 210 K CA -1.379 54.948 56.287 0.068 0.000 0.993 210 K CB 1.726 34.248 32.500 0.036 0.000 1.199 210 K HN 0.117 nan 8.250 nan 0.000 0.598 211 P HA -0.063 nan 4.420 nan 0.000 0.214 211 P C 0.320 177.632 177.300 0.021 0.000 1.162 211 P CA 0.806 63.956 63.100 0.083 0.000 0.874 211 P CB 0.169 31.957 31.700 0.146 0.000 0.784 212 F N -0.196 119.770 119.950 0.026 0.000 2.695 212 F HA 0.139 4.666 4.527 -0.000 0.000 0.301 212 F C 2.019 177.868 175.800 0.082 0.000 1.182 212 F CA 0.070 58.103 58.000 0.054 0.000 1.412 212 F CB -0.965 38.062 39.000 0.046 0.000 1.056 212 F HN 0.022 nan 8.300 nan 0.000 0.522 213 E N 0.087 120.402 120.200 0.191 0.000 2.112 213 E HA -0.093 4.257 4.350 0.000 0.000 0.190 213 E C 2.068 178.784 176.600 0.194 0.000 0.979 213 E CA 0.870 57.368 56.400 0.164 0.000 0.814 213 E CB 0.209 29.965 29.700 0.094 0.000 0.762 213 E HN 0.238 nan 8.360 nan 0.000 0.460 214 V N 1.408 121.394 119.914 0.120 0.000 2.323 214 V HA -0.104 4.016 4.120 0.000 0.000 0.244 214 V C -0.867 175.289 176.094 0.104 0.000 1.041 214 V CA 1.622 63.976 62.300 0.090 0.000 1.025 214 V CB -1.081 30.762 31.823 0.032 0.000 0.656 214 V HN 0.239 nan 8.190 nan 0.000 0.451 215 P HA -0.176 nan 4.420 nan 0.000 0.217 215 P C 1.676 179.088 177.300 0.187 0.000 1.150 215 P CA 1.421 64.581 63.100 0.100 0.000 0.832 215 P CB -0.085 31.653 31.700 0.063 0.000 0.787 216 F N -0.155 119.866 119.950 0.117 0.000 2.163 216 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 216 F C 1.869 177.739 175.800 0.117 0.000 1.094 216 F CA 1.330 59.409 58.000 0.131 0.000 1.290 216 F CB -0.764 38.308 39.000 0.120 0.000 1.017 216 F HN -0.266 nan 8.300 nan 0.000 0.483 217 L N 0.233 121.544 121.223 0.147 0.000 2.141 217 L HA -0.177 4.163 4.340 0.000 0.000 0.209 217 L C 2.458 179.323 176.870 -0.009 0.000 1.094 217 L CA 0.837 55.695 54.840 0.029 0.000 0.763 217 L CB -0.638 41.499 42.059 0.130 0.000 0.908 217 L HN -0.031 nan 8.230 nan 0.000 0.437 218 K N -0.338 120.084 120.400 0.037 0.000 2.160 218 K HA -0.147 4.173 4.320 0.000 0.000 0.206 218 K C 0.835 177.493 176.600 0.097 0.000 1.047 218 K CA 1.060 57.371 56.287 0.042 0.000 0.930 218 K CB -0.232 32.281 32.500 0.022 0.000 0.720 218 K HN 0.042 nan 8.250 nan 0.000 0.450 219 F N 0.000 119.868 119.950 -0.137 0.000 2.286 219 F HA 0.000 4.527 4.527 0.000 0.000 0.279 219 F CA 0.000 57.913 58.000 -0.146 0.000 1.383 219 F CB 0.000 38.916 39.000 -0.141 0.000 1.145 219 F HN 0.000 nan 8.300 nan 0.000 0.574