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 1kqd_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 I N 4.034 124.595 120.570 -0.015 0.000 2.361 3 I HA -0.097 4.080 4.170 0.012 0.000 0.251 3 I C 1.468 177.576 176.117 -0.015 0.000 1.133 3 I CA 1.162 62.451 61.300 -0.018 0.000 1.413 3 I CB -0.067 37.923 38.000 -0.017 0.000 1.073 3 I HN 0.634 nan 8.210 nan 0.000 0.424 4 I N -0.339 120.224 120.570 -0.011 0.000 2.394 4 I HA -0.188 3.989 4.170 0.012 0.000 0.251 4 I C 2.465 178.576 176.117 -0.010 0.000 1.136 4 I CA 1.074 62.368 61.300 -0.009 0.000 1.425 4 I CB -1.570 36.426 38.000 -0.006 0.000 1.079 4 I HN 0.170 nan 8.210 nan 0.000 0.425 5 S N 0.671 116.365 115.700 -0.011 0.000 2.383 5 S HA -0.080 4.397 4.470 0.012 0.000 0.227 5 S C 2.265 176.858 174.600 -0.012 0.000 1.026 5 S CA 0.831 59.025 58.200 -0.011 0.000 0.981 5 S CB -0.197 62.997 63.200 -0.010 0.000 0.818 5 S HN 0.240 nan 8.310 nan 0.000 0.472 6 V N 2.064 121.969 119.914 -0.015 0.000 2.343 6 V HA -0.199 3.928 4.120 0.012 0.000 0.247 6 V C 2.656 178.739 176.094 -0.019 0.000 1.051 6 V CA 1.699 63.987 62.300 -0.020 0.000 1.036 6 V CB -1.203 30.602 31.823 -0.029 0.000 0.654 6 V HN 0.536 nan 8.190 nan 0.000 0.451 7 A N -0.237 122.572 122.820 -0.018 0.000 1.902 7 A HA -0.148 4.179 4.320 0.012 0.000 0.217 7 A C 2.147 179.725 177.584 -0.010 0.000 1.181 7 A CA 1.775 53.803 52.037 -0.015 0.000 0.623 7 A CB -0.520 18.473 19.000 -0.011 0.000 0.818 7 A HN 0.525 nan 8.150 nan 0.000 0.443 8 L N -1.901 119.317 121.223 -0.009 0.000 2.395 8 L HA -0.023 4.324 4.340 0.012 0.000 0.218 8 L C 2.148 179.012 176.870 -0.010 0.000 1.130 8 L CA 0.889 55.724 54.840 -0.008 0.000 0.826 8 L CB -0.099 41.955 42.059 -0.009 0.000 0.941 8 L HN 0.181 nan 8.230 nan 0.000 0.451 9 K N 0.028 120.422 120.400 -0.009 0.000 2.313 9 K HA 0.076 4.404 4.320 0.012 0.000 0.197 9 K C 0.591 177.200 176.600 0.016 0.000 1.061 9 K CA 0.008 56.289 56.287 -0.009 0.000 0.980 9 K CB 0.150 32.645 32.500 -0.008 0.000 0.888 9 K HN 0.207 nan 8.250 nan 0.000 0.502 10 R N 1.955 122.464 120.500 0.015 0.000 2.756 10 R HA 0.068 4.415 4.340 0.012 0.000 0.264 10 R C 0.013 176.354 176.300 0.068 0.000 1.026 10 R CA 0.155 56.270 56.100 0.025 0.000 1.121 10 R CB -0.047 30.233 30.300 -0.034 0.000 0.999 10 R HN 0.198 nan 8.270 nan 0.000 0.449 11 H N -1.276 117.721 119.070 -0.122 0.000 2.990 11 H HA 0.294 4.857 4.556 0.011 0.000 0.336 11 H C -1.459 173.786 175.328 -0.139 0.000 1.306 11 H CA -1.140 54.829 56.048 -0.132 0.000 1.118 11 H CB 1.222 30.879 29.762 -0.175 0.000 1.856 11 H HN 0.565 nan 8.280 nan 0.000 0.538 12 S N 1.441 116.996 115.700 -0.243 0.000 2.422 12 S HA 0.170 4.647 4.470 0.012 0.000 0.283 12 S C -0.168 174.184 174.600 -0.414 0.000 1.163 12 S CA -0.284 57.754 58.200 -0.270 0.000 1.054 12 S CB -0.084 63.062 63.200 -0.089 0.000 0.967 12 S HN 0.529 nan 8.310 nan 0.000 0.499 13 T N 5.085 119.295 114.554 -0.574 0.000 2.834 13 T HA 0.107 4.464 4.350 0.012 0.000 0.298 13 T C 1.135 175.604 174.700 -0.386 0.000 0.966 13 T CA -0.337 61.394 62.100 -0.615 0.000 1.141 13 T CB 0.440 68.729 68.868 -0.965 0.000 0.905 13 T HN 0.392 nan 8.240 nan 0.000 0.535 14 K N 1.168 121.360 120.400 -0.348 0.000 2.354 14 K HA 0.406 4.733 4.320 0.012 0.000 0.194 14 K C 0.428 176.975 176.600 -0.087 0.000 1.038 14 K CA 0.043 56.199 56.287 -0.218 0.000 1.052 14 K CB 0.818 33.018 32.500 -0.500 0.000 0.861 14 K HN 0.649 nan 8.250 nan 0.000 0.535 15 A N 0.932 123.643 122.820 -0.180 0.000 2.465 15 A HA 0.635 4.962 4.320 0.012 0.000 0.292 15 A C -1.375 176.136 177.584 -0.122 0.000 1.041 15 A CA -0.709 51.315 52.037 -0.022 0.000 0.718 15 A CB 0.566 19.598 19.000 0.054 0.000 1.266 15 A HN 0.014 nan 8.150 nan 0.000 0.403 16 F N 1.062 121.054 119.950 0.070 0.000 2.432 16 F HA 0.442 4.974 4.527 0.010 0.000 0.329 16 F C 0.579 176.416 175.800 0.062 0.000 1.076 16 F CA -0.353 57.690 58.000 0.071 0.000 1.018 16 F CB 1.462 40.490 39.000 0.048 0.000 1.201 16 F HN 0.568 nan 8.300 nan 0.000 0.489 17 D N 1.782 122.334 120.400 0.253 0.000 2.365 17 D HA 0.238 4.885 4.640 0.012 0.000 0.237 17 D C 0.782 177.177 176.300 0.159 0.000 1.190 17 D CA 0.049 54.139 54.000 0.151 0.000 0.867 17 D CB 1.421 42.275 40.800 0.091 0.000 1.050 17 D HN 0.653 nan 8.370 nan 0.000 0.491 18 A N 3.037 125.930 122.820 0.122 0.000 2.178 18 A HA -0.138 4.189 4.320 0.012 0.000 0.218 18 A C 1.916 179.537 177.584 0.062 0.000 1.157 18 A CA 1.481 53.568 52.037 0.085 0.000 0.689 18 A CB -0.240 18.797 19.000 0.062 0.000 0.787 18 A HN 0.550 nan 8.150 nan 0.000 0.465 19 S N -1.136 114.601 115.700 0.061 0.000 2.548 19 S HA 0.157 4.634 4.470 0.012 0.000 0.215 19 S C 0.565 175.195 174.600 0.050 0.000 0.976 19 S CA -0.187 58.039 58.200 0.043 0.000 0.908 19 S CB -0.025 63.191 63.200 0.027 0.000 0.781 19 S HN 0.454 nan 8.310 nan 0.000 0.519 20 K N 2.298 122.749 120.400 0.085 0.000 2.268 20 K HA 0.366 4.693 4.320 0.012 0.000 0.276 20 K C -0.628 176.080 176.600 0.180 0.000 1.080 20 K CA -0.493 55.862 56.287 0.115 0.000 0.910 20 K CB 0.793 33.370 32.500 0.129 0.000 1.163 20 K HN 0.078 nan 8.250 nan 0.000 0.465 21 K N 2.586 123.068 120.400 0.136 0.000 2.123 21 K HA 0.393 4.720 4.320 0.012 0.000 0.248 21 K C 0.468 177.160 176.600 0.153 0.000 0.969 21 K CA -0.756 55.619 56.287 0.146 0.000 0.882 21 K CB 1.272 33.837 32.500 0.109 0.000 1.080 21 K HN 0.400 nan 8.250 nan 0.000 0.441 22 L N 1.638 122.935 121.223 0.124 0.000 2.467 22 L HA 0.076 4.423 4.340 0.012 0.000 0.270 22 L C 1.290 178.173 176.870 0.021 0.000 1.205 22 L CA -0.049 54.795 54.840 0.007 0.000 0.828 22 L CB 0.170 42.076 42.059 -0.255 0.000 1.101 22 L HN 0.771 nan 8.230 nan 0.000 0.479 23 T N -1.161 113.394 114.554 0.002 0.000 2.788 23 T HA 0.310 4.667 4.350 0.012 0.000 0.287 23 T C 1.188 175.876 174.700 -0.021 0.000 1.007 23 T CA -0.165 61.937 62.100 0.003 0.000 1.005 23 T CB 1.430 70.298 68.868 -0.001 0.000 1.012 23 T HN 0.648 nan 8.240 nan 0.000 0.530 24 A N 0.144 122.960 122.820 -0.006 0.000 1.908 24 A HA -0.132 4.195 4.320 0.012 0.000 0.218 24 A C 2.303 179.869 177.584 -0.031 0.000 1.181 24 A CA 2.078 54.110 52.037 -0.009 0.000 0.627 24 A CB -1.212 17.787 19.000 -0.001 0.000 0.818 24 A HN 1.047 nan 8.150 nan 0.000 0.445 25 E N -0.247 119.933 120.200 -0.032 0.000 2.106 25 E HA -0.209 4.148 4.350 0.012 0.000 0.192 25 E C 1.884 178.447 176.600 -0.063 0.000 0.984 25 E CA 1.280 57.656 56.400 -0.041 0.000 0.806 25 E CB -0.130 29.549 29.700 -0.033 0.000 0.750 25 E HN 0.762 nan 8.360 nan 0.000 0.458 26 E N 0.154 120.309 120.200 -0.075 0.000 2.106 26 E HA -0.161 4.196 4.350 0.012 0.000 0.192 26 E C 2.048 178.550 176.600 -0.163 0.000 0.984 26 E CA 0.791 57.126 56.400 -0.109 0.000 0.806 26 E CB -0.106 29.531 29.700 -0.104 0.000 0.750 26 E HN 0.340 nan 8.360 nan 0.000 0.458 27 A N 1.648 124.352 122.820 -0.193 0.000 1.933 27 A HA -0.212 4.116 4.320 0.012 0.000 0.218 27 A C 1.991 179.497 177.584 -0.131 0.000 1.175 27 A CA 1.268 53.152 52.037 -0.255 0.000 0.628 27 A CB -0.234 18.661 19.000 -0.174 0.000 0.814 27 A HN 0.056 nan 8.150 nan 0.000 0.444 28 E N 0.233 120.383 120.200 -0.083 0.000 2.106 28 E HA -0.127 4.230 4.350 0.012 0.000 0.192 28 E C 1.936 178.500 176.600 -0.060 0.000 0.984 28 E CA 1.140 57.506 56.400 -0.056 0.000 0.806 28 E CB -0.312 29.365 29.700 -0.038 0.000 0.750 28 E HN 0.659 nan 8.360 nan 0.000 0.458 29 K N 0.783 121.139 120.400 -0.073 0.000 2.057 29 K HA -0.077 4.250 4.320 0.012 0.000 0.207 29 K C 2.389 178.950 176.600 -0.066 0.000 1.049 29 K CA 1.351 57.594 56.287 -0.072 0.000 0.931 29 K CB -0.361 32.089 32.500 -0.084 0.000 0.714 29 K HN 0.245 nan 8.250 nan 0.000 0.440 30 I N -1.135 119.391 120.570 -0.074 0.000 2.394 30 I HA -0.218 3.959 4.170 0.012 0.000 0.251 30 I C 1.666 177.793 176.117 0.016 0.000 1.136 30 I CA 1.376 62.683 61.300 0.011 0.000 1.425 30 I CB -0.207 37.819 38.000 0.044 0.000 1.079 30 I HN -0.037 nan 8.210 nan 0.000 0.425 31 K N 1.014 121.369 120.400 -0.075 0.000 2.103 31 K HA -0.048 4.279 4.320 0.012 0.000 0.204 31 K C 2.102 178.643 176.600 -0.100 0.000 1.052 31 K CA 1.817 58.017 56.287 -0.145 0.000 0.945 31 K CB -0.250 32.185 32.500 -0.109 0.000 0.722 31 K HN 0.364 nan 8.250 nan 0.000 0.443 32 T N 2.107 116.650 114.554 -0.019 0.000 2.788 32 T HA -0.090 4.267 4.350 0.012 0.000 0.268 32 T C 1.841 176.603 174.700 0.103 0.000 1.044 32 T CA 0.926 63.073 62.100 0.079 0.000 1.139 32 T CB -0.128 68.753 68.868 0.022 0.000 0.867 32 T HN 0.109 nan 8.240 nan 0.000 0.454 33 L N 0.352 121.592 121.223 0.028 0.000 2.017 33 L HA -0.078 4.269 4.340 0.012 0.000 0.208 33 L C 2.462 179.310 176.870 -0.038 0.000 1.073 33 L CA 1.218 56.087 54.840 0.049 0.000 0.745 33 L CB -0.557 41.560 42.059 0.097 0.000 0.894 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 L N -0.764 120.305 121.223 -0.258 0.000 2.017 34 L HA -0.273 4.074 4.340 0.012 0.000 0.208 34 L C 2.701 179.217 176.870 -0.591 0.000 1.073 34 L CA 1.503 55.864 54.840 -0.799 0.000 0.745 34 L CB -0.605 40.549 42.059 -1.507 0.000 0.894 34 L HN 0.382 nan 8.230 nan 0.000 0.432 35 Q N -0.331 119.299 119.800 -0.284 0.000 2.084 35 Q HA -0.219 4.128 4.340 0.012 0.000 0.202 35 Q C 1.676 177.609 176.000 -0.111 0.000 0.978 35 Q CA 1.745 57.487 55.803 -0.103 0.000 0.844 35 Q CB -0.060 28.635 28.738 -0.073 0.000 0.898 35 Q HN 0.508 nan 8.270 nan 0.000 0.426 36 Y N 0.455 120.766 120.300 0.018 0.000 2.470 36 Y HA 0.197 4.753 4.550 0.011 0.000 0.284 36 Y C 0.727 176.681 175.900 0.091 0.000 1.188 36 Y CA -0.066 58.074 58.100 0.066 0.000 1.269 36 Y CB 0.471 38.947 38.460 0.026 0.000 1.094 36 Y HN -0.006 nan 8.280 nan 0.000 0.518 37 S N 2.539 118.328 115.700 0.148 0.000 2.568 37 S HA 0.127 4.604 4.470 0.012 0.000 0.282 37 S C -2.005 172.778 174.600 0.305 0.000 1.338 37 S CA -1.337 56.955 58.200 0.153 0.000 1.045 37 S CB 0.406 63.595 63.200 -0.018 0.000 0.873 37 S HN 0.108 nan 8.310 nan 0.000 0.516 38 P HA 0.397 nan 4.420 nan 0.000 0.277 38 P C -1.153 176.315 177.300 0.279 0.000 1.271 38 P CA -0.482 62.750 63.100 0.220 0.000 0.795 38 P CB 0.967 32.751 31.700 0.140 0.000 1.101 39 S N -2.339 113.445 115.700 0.140 0.000 2.578 39 S HA 0.262 4.739 4.470 0.012 0.000 0.272 39 S C -0.617 173.950 174.600 -0.054 0.000 1.145 39 S CA -0.861 57.359 58.200 0.035 0.000 0.835 39 S CB 0.520 63.635 63.200 -0.141 0.000 1.104 39 S HN 0.421 nan 8.310 nan 0.000 0.458 40 S N 1.997 117.627 115.700 -0.115 0.000 2.575 40 S HA 0.340 4.817 4.470 0.012 0.000 0.295 40 S C 1.351 175.920 174.600 -0.052 0.000 1.267 40 S CA 1.214 59.372 58.200 -0.070 0.000 1.074 40 S CB -1.033 62.199 63.200 0.053 0.000 0.829 40 S HN 2.447 nan 8.310 nan 0.000 0.497 41 T N 2.102 116.634 114.554 -0.037 0.000 4.242 41 T HA -0.331 4.026 4.350 0.012 0.000 0.327 41 T C 0.327 175.040 174.700 0.021 0.000 0.837 41 T CA 1.591 63.710 62.100 0.032 0.000 1.949 41 T CB -2.692 66.263 68.868 0.146 0.000 1.943 41 T HN 1.305 nan 8.240 nan 0.000 0.863 42 N N -0.323 118.362 118.700 -0.025 0.000 2.725 42 N HA -0.238 4.509 4.740 0.012 0.000 0.249 42 N C 1.021 176.466 175.510 -0.109 0.000 1.103 42 N CA 1.879 54.899 53.050 -0.049 0.000 0.707 42 N CB -1.481 37.001 38.487 -0.008 0.000 1.043 42 N HN 1.230 nan 8.380 nan 0.000 0.553 43 S N -0.885 114.722 115.700 -0.155 0.000 2.474 43 S HA -0.155 4.322 4.470 0.012 0.000 0.235 43 S C 0.712 175.185 174.600 -0.211 0.000 0.997 43 S CA 0.997 59.116 58.200 -0.134 0.000 0.949 43 S CB -0.260 62.816 63.200 -0.208 0.000 0.766 43 S HN 0.537 nan 8.310 nan 0.000 0.517 44 Q N 1.560 120.972 119.800 -0.646 0.000 2.388 44 Q HA -0.122 4.225 4.340 0.012 0.000 0.346 44 Q C -2.164 173.217 176.000 -1.032 0.000 1.319 44 Q CA 0.487 55.441 55.803 -1.415 0.000 1.023 44 Q CB -1.546 26.835 28.738 -0.594 0.000 1.247 44 Q HN 0.589 nan 8.270 nan 0.000 0.411 45 P HA -0.003 nan 4.420 nan 0.000 0.228 45 P C -0.963 176.130 177.300 -0.344 0.000 1.748 45 P CA 0.360 63.132 63.100 -0.547 0.000 0.909 45 P CB -0.719 30.708 31.700 -0.456 0.000 1.882 46 W N -0.450 120.731 121.300 -0.197 0.000 3.038 46 W HA 0.719 5.386 4.660 0.012 0.000 0.347 46 W C -1.595 174.511 176.519 -0.688 0.000 1.219 46 W CA -1.355 55.730 57.345 -0.434 0.000 1.142 46 W CB 0.227 29.378 29.460 -0.514 0.000 1.484 46 W HN -0.003 nan 8.180 nan 0.000 0.586 47 H N -0.398 118.109 119.070 -0.939 0.000 3.046 47 H HA 0.656 5.218 4.556 0.011 0.000 0.363 47 H C -2.007 172.542 175.328 -1.298 0.000 1.203 47 H CA -1.345 54.013 56.048 -1.150 0.000 1.169 47 H CB 1.551 30.279 29.762 -1.724 0.000 1.851 47 H HN 0.321 nan 8.280 nan 0.000 0.546 48 F N 3.667 123.058 119.950 -0.932 0.000 2.540 48 F HA 0.475 5.009 4.527 0.011 0.000 0.317 48 F C -0.456 174.940 175.800 -0.673 0.000 1.104 48 F CA -0.763 56.770 58.000 -0.778 0.000 0.913 48 F CB 1.477 39.970 39.000 -0.844 0.000 1.170 48 F HN 0.267 nan 8.300 nan 0.000 0.450 49 I N 3.554 123.895 120.570 -0.381 0.000 2.321 49 I HA 0.416 4.593 4.170 0.012 0.000 0.291 49 I C -0.874 175.038 176.117 -0.341 0.000 0.998 49 I CA -0.887 60.190 61.300 -0.371 0.000 1.227 49 I CB 1.560 39.230 38.000 -0.551 0.000 1.368 49 I HN 0.256 nan 8.210 nan 0.000 0.466 50 V N 6.477 126.237 119.914 -0.257 0.000 2.304 50 V HA 0.457 4.584 4.120 0.012 0.000 0.278 50 V C 0.391 176.388 176.094 -0.162 0.000 1.018 50 V CA -0.549 61.629 62.300 -0.202 0.000 0.814 50 V CB 1.182 32.917 31.823 -0.145 0.000 1.021 50 V HN 0.810 nan 8.190 nan 0.000 0.440 51 A N 3.564 126.274 122.820 -0.183 0.000 2.260 51 A HA 0.655 4.982 4.320 0.012 0.000 0.308 51 A C 0.896 178.338 177.584 -0.236 0.000 1.254 51 A CA 0.209 52.150 52.037 -0.160 0.000 0.874 51 A CB 0.828 19.756 19.000 -0.120 0.000 1.153 51 A HN 1.000 nan 8.150 nan 0.000 0.527 52 S N 0.870 116.401 115.700 -0.281 0.000 2.649 52 S HA 0.110 4.587 4.470 0.012 0.000 0.246 52 S C 0.826 175.274 174.600 -0.254 0.000 1.057 52 S CA 0.583 58.508 58.200 -0.458 0.000 1.051 52 S CB -0.551 62.160 63.200 -0.814 0.000 1.018 52 S HN 1.072 nan 8.310 nan 0.000 0.569 53 T N 0.334 114.798 114.554 -0.149 0.000 2.874 53 T HA 0.447 4.804 4.350 0.012 0.000 0.281 53 T C 0.837 175.495 174.700 -0.070 0.000 0.994 53 T CA -0.504 61.543 62.100 -0.089 0.000 1.015 53 T CB 0.924 69.762 68.868 -0.051 0.000 1.028 53 T HN -0.061 nan 8.240 nan 0.000 0.523 54 E N 0.752 120.922 120.200 -0.050 0.000 2.051 54 E HA -0.162 4.195 4.350 0.012 0.000 0.192 54 E C 1.893 178.478 176.600 -0.025 0.000 0.991 54 E CA 1.532 57.910 56.400 -0.037 0.000 0.799 54 E CB -0.297 29.388 29.700 -0.025 0.000 0.748 54 E HN 0.960 nan 8.360 nan 0.000 0.449 55 E N 0.170 120.359 120.200 -0.019 0.000 2.106 55 E HA -0.103 4.254 4.350 0.012 0.000 0.192 55 E C 2.093 178.695 176.600 0.004 0.000 0.984 55 E CA 1.014 57.407 56.400 -0.012 0.000 0.806 55 E CB -0.221 29.471 29.700 -0.015 0.000 0.750 55 E HN 0.242 nan 8.360 nan 0.000 0.458 56 G N 1.160 109.968 108.800 0.013 0.000 2.421 56 G HA2 -0.277 3.690 3.960 0.012 0.000 0.216 56 G HA3 -0.277 3.690 3.960 0.012 0.000 0.216 56 G C 1.494 176.437 174.900 0.071 0.000 1.171 56 G CA 0.881 46.021 45.100 0.065 0.000 0.775 56 G HN 0.180 nan 8.290 nan 0.000 0.543 57 K N 0.570 120.967 120.400 -0.005 0.000 2.097 57 K HA 0.106 4.433 4.320 0.012 0.000 0.205 57 K C 2.905 179.507 176.600 0.002 0.000 1.050 57 K CA 0.844 57.115 56.287 -0.026 0.000 0.938 57 K CB -0.170 32.286 32.500 -0.073 0.000 0.718 57 K HN 0.267 nan 8.250 nan 0.000 0.442 58 A N 1.672 124.494 122.820 0.004 0.000 1.972 58 A HA -0.159 4.168 4.320 0.012 0.000 0.219 58 A C 2.022 179.618 177.584 0.019 0.000 1.169 58 A CA 1.190 53.230 52.037 0.005 0.000 0.635 58 A CB -0.310 18.687 19.000 -0.004 0.000 0.810 58 A HN 0.205 nan 8.150 nan 0.000 0.446 59 R N -0.800 119.720 120.500 0.034 0.000 2.092 59 R HA -0.039 4.308 4.340 0.012 0.000 0.231 59 R C 1.977 178.355 176.300 0.130 0.000 1.119 59 R CA 1.323 57.428 56.100 0.009 0.000 0.970 59 R CB -0.435 29.801 30.300 -0.107 0.000 0.864 59 R HN 0.390 nan 8.270 nan 0.000 0.440 60 V N 1.022 121.067 119.914 0.219 0.000 2.358 60 V HA -0.183 3.944 4.120 0.012 0.000 0.246 60 V C 2.377 178.514 176.094 0.072 0.000 1.047 60 V CA 1.847 64.258 62.300 0.186 0.000 1.035 60 V CB -0.643 31.197 31.823 0.027 0.000 0.658 60 V HN 0.379 nan 8.190 nan 0.000 0.452 61 A N -0.303 122.537 122.820 0.035 0.000 2.076 61 A HA -0.254 4.073 4.320 0.012 0.000 0.220 61 A C 2.209 179.819 177.584 0.043 0.000 1.160 61 A CA 1.771 53.818 52.037 0.018 0.000 0.653 61 A CB -0.500 18.505 19.000 0.007 0.000 0.801 61 A HN 0.579 nan 8.150 nan 0.000 0.455 62 K N 0.397 120.830 120.400 0.055 0.000 2.209 62 K HA -0.125 4.202 4.320 0.012 0.000 0.204 62 K C 2.120 178.775 176.600 0.092 0.000 1.048 62 K CA 1.479 57.801 56.287 0.058 0.000 0.940 62 K CB -0.183 32.339 32.500 0.037 0.000 0.729 62 K HN 0.698 nan 8.250 nan 0.000 0.451 63 S N 0.373 116.146 115.700 0.122 0.000 2.515 63 S HA 0.032 4.509 4.470 0.012 0.000 0.231 63 S C 1.388 176.101 174.600 0.188 0.000 0.987 63 S CA 0.412 58.722 58.200 0.183 0.000 0.936 63 S CB 0.125 63.492 63.200 0.279 0.000 0.766 63 S HN 0.201 nan 8.310 nan 0.000 0.528 64 A N 1.241 124.137 122.820 0.127 0.000 3.197 64 A HA 0.772 5.099 4.320 0.012 0.000 0.263 64 A C 0.682 178.355 177.584 0.148 0.000 1.524 64 A CA -0.172 51.937 52.037 0.119 0.000 1.176 64 A CB -1.036 17.977 19.000 0.023 0.000 1.096 64 A HN 0.693 nan 8.150 nan 0.000 0.655 65 A N -0.628 122.308 122.820 0.194 0.000 2.252 65 A HA 0.789 5.116 4.320 0.012 0.000 0.305 65 A C 1.327 178.976 177.584 0.108 0.000 1.097 65 A CA 0.291 52.408 52.037 0.133 0.000 0.849 65 A CB -0.129 18.936 19.000 0.108 0.000 1.142 65 A HN 2.169 nan 8.150 nan 0.000 0.499 66 G N 0.041 108.871 108.800 0.049 0.000 2.622 66 G HA2 -0.338 3.629 3.960 0.012 0.000 0.307 66 G HA3 -0.338 3.629 3.960 0.012 0.000 0.307 66 G C 1.224 176.116 174.900 -0.014 0.000 1.226 66 G CA 1.908 47.005 45.100 -0.005 0.000 0.997 66 G HN 2.149 nan 8.290 nan 0.000 0.551 67 T N -2.460 112.021 114.554 -0.123 0.000 2.977 67 T HA -0.043 4.314 4.350 0.012 0.000 0.271 67 T C 1.894 176.655 174.700 0.102 0.000 1.105 67 T CA 2.288 64.350 62.100 -0.064 0.000 1.116 67 T CB -0.209 68.552 68.868 -0.178 0.000 0.878 67 T HN 0.570 nan 8.240 nan 0.000 0.509 68 Y N 0.572 120.942 120.300 0.115 0.000 2.529 68 Y HA 0.403 4.959 4.550 0.011 0.000 0.290 68 Y C 2.331 178.098 175.900 -0.222 0.000 1.177 68 Y CA -1.331 56.709 58.100 -0.100 0.000 1.305 68 Y CB -0.879 37.529 38.460 -0.087 0.000 1.047 68 Y HN 0.145 nan 8.280 nan 0.000 0.522 69 V N 1.029 121.011 119.914 0.115 0.000 2.688 69 V HA -0.304 3.823 4.120 0.012 0.000 0.256 69 V C 2.071 178.217 176.094 0.087 0.000 1.084 69 V CA 1.821 64.174 62.300 0.088 0.000 1.103 69 V CB -0.812 31.078 31.823 0.112 0.000 0.688 69 V HN 0.531 nan 8.190 nan 0.000 0.480 70 F N 0.086 120.124 119.950 0.145 0.000 2.641 70 F HA 0.052 4.584 4.527 0.009 0.000 0.298 70 F C 1.627 177.517 175.800 0.150 0.000 1.146 70 F CA 1.145 59.229 58.000 0.139 0.000 1.464 70 F CB -0.744 38.338 39.000 0.137 0.000 1.101 70 F HN 0.203 nan 8.300 nan 0.000 0.585 71 N N 0.597 119.056 118.700 -0.403 0.000 2.205 71 N HA -0.037 4.710 4.740 0.012 0.000 0.201 71 N C 1.657 177.124 175.510 -0.071 0.000 1.128 71 N CA 0.419 53.323 53.050 -0.243 0.000 0.867 71 N CB -0.082 38.164 38.487 -0.401 0.000 0.996 71 N HN 0.590 nan 8.380 nan 0.000 0.503 72 E N 1.455 121.637 120.200 -0.030 0.000 2.038 72 E HA -0.142 4.215 4.350 0.012 0.000 0.195 72 E C 1.506 178.124 176.600 0.029 0.000 1.000 72 E CA 0.985 57.390 56.400 0.008 0.000 0.803 72 E CB 0.238 29.958 29.700 0.033 0.000 0.750 72 E HN 0.056 nan 8.360 nan 0.000 0.448 73 R N 0.667 121.207 120.500 0.066 0.000 2.105 73 R HA -0.127 4.220 4.340 0.012 0.000 0.239 73 R C 2.268 178.630 176.300 0.103 0.000 1.135 73 R CA 1.340 57.492 56.100 0.088 0.000 0.967 73 R CB -0.346 30.027 30.300 0.122 0.000 0.861 73 R HN 0.244 nan 8.270 nan 0.000 0.442 74 K N 0.020 120.498 120.400 0.131 0.000 2.057 74 K HA -0.060 4.267 4.320 0.012 0.000 0.207 74 K C 2.217 178.782 176.600 -0.057 0.000 1.049 74 K CA 1.510 57.908 56.287 0.185 0.000 0.931 74 K CB -0.118 32.528 32.500 0.243 0.000 0.714 74 K HN 0.130 nan 8.250 nan 0.000 0.440 75 M N 0.411 119.975 119.600 -0.060 0.000 2.254 75 M HA -0.092 4.395 4.480 0.012 0.000 0.265 75 M C 1.993 178.226 176.300 -0.112 0.000 1.066 75 M CA 1.357 56.587 55.300 -0.118 0.000 1.123 75 M CB -0.143 32.405 32.600 -0.088 0.000 1.388 75 M HN 0.103 nan 8.290 nan 0.000 0.425 76 L N -0.410 120.778 121.223 -0.057 0.000 2.131 76 L HA -0.133 4.214 4.340 0.012 0.000 0.206 76 L C 1.651 178.491 176.870 -0.050 0.000 1.087 76 L CA 0.698 55.513 54.840 -0.042 0.000 0.767 76 L CB -0.501 41.556 42.059 -0.003 0.000 0.917 76 L HN 0.237 nan 8.230 nan 0.000 0.441 77 D N 0.476 120.855 120.400 -0.035 0.000 2.305 77 D HA 0.076 4.723 4.640 0.012 0.000 0.206 77 D C 1.106 177.348 176.300 -0.097 0.000 0.974 77 D CA 0.426 54.424 54.000 -0.003 0.000 0.871 77 D CB 0.040 40.911 40.800 0.118 0.000 0.947 77 D HN 0.190 nan 8.370 nan 0.000 0.516 78 A N 0.575 123.174 122.820 -0.368 0.000 2.429 78 A HA 0.157 4.484 4.320 0.012 0.000 0.242 78 A C 1.675 179.103 177.584 -0.259 0.000 1.088 78 A CA 0.336 51.994 52.037 -0.632 0.000 0.784 78 A CB 0.600 18.966 19.000 -1.058 0.000 1.038 78 A HN 0.076 nan 8.150 nan 0.000 0.501 79 S N -0.250 115.364 115.700 -0.144 0.000 2.348 79 S HA -0.015 4.462 4.470 0.012 0.000 0.219 79 S C 0.475 175.057 174.600 -0.030 0.000 1.033 79 S CA 1.196 59.406 58.200 0.016 0.000 0.974 79 S CB -0.361 62.949 63.200 0.183 0.000 0.868 79 S HN 0.782 nan 8.310 nan 0.000 0.459 80 H N -0.518 118.464 119.070 -0.147 0.000 2.589 80 H HA 0.604 5.167 4.556 0.012 0.000 0.351 80 H C -1.257 173.974 175.328 -0.162 0.000 1.074 80 H CA -0.534 55.436 56.048 -0.129 0.000 1.203 80 H CB 1.796 31.503 29.762 -0.091 0.000 1.558 80 H HN 0.033 nan 8.280 nan 0.000 0.522 81 V N 4.451 124.301 119.914 -0.107 0.000 2.357 81 V HA 0.284 4.411 4.120 0.012 0.000 0.284 81 V C -0.347 175.641 176.094 -0.176 0.000 1.018 81 V CA -0.766 61.445 62.300 -0.148 0.000 0.841 81 V CB 1.544 33.259 31.823 -0.179 0.000 0.991 81 V HN 0.505 nan 8.190 nan 0.000 0.437 82 V N 5.877 125.684 119.914 -0.179 0.000 2.394 82 V HA 0.396 4.523 4.120 0.012 0.000 0.282 82 V C 0.002 175.921 176.094 -0.292 0.000 1.031 82 V CA -0.571 61.536 62.300 -0.321 0.000 0.881 82 V CB 1.819 33.318 31.823 -0.540 0.000 0.982 82 V HN 0.601 nan 8.190 nan 0.000 0.451 83 V N 5.811 125.509 119.914 -0.360 0.000 2.333 83 V HA 0.394 4.521 4.120 0.012 0.000 0.274 83 V C -0.333 175.596 176.094 -0.274 0.000 1.028 83 V CA -0.400 61.721 62.300 -0.299 0.000 0.851 83 V CB 0.828 32.425 31.823 -0.376 0.000 1.000 83 V HN 0.630 nan 8.190 nan 0.000 0.456 84 F N 3.870 123.680 119.950 -0.234 0.000 2.445 84 F HA 0.433 4.967 4.527 0.011 0.000 0.359 84 F C 0.674 176.354 175.800 -0.199 0.000 1.101 84 F CA -0.118 57.776 58.000 -0.177 0.000 1.177 84 F CB 0.616 39.503 39.000 -0.188 0.000 1.110 84 F HN 0.402 nan 8.300 nan 0.000 0.522 85 C N 2.516 121.701 119.300 -0.191 0.000 2.561 85 C HA 0.920 5.387 4.460 0.012 0.000 0.319 85 C C 0.213 175.152 174.990 -0.085 0.000 1.198 85 C CA -1.025 57.923 59.018 -0.116 0.000 1.665 85 C CB 0.934 28.565 27.740 -0.181 0.000 2.258 85 C HN 0.932 nan 8.230 nan 0.000 0.493 86 A N 1.801 124.653 122.820 0.053 0.000 2.337 86 A HA 0.708 5.035 4.320 0.012 0.000 0.331 86 A C -0.491 177.181 177.584 0.147 0.000 1.137 86 A CA -0.582 51.501 52.037 0.077 0.000 0.807 86 A CB 0.587 19.635 19.000 0.080 0.000 1.250 86 A HN 0.887 nan 8.150 nan 0.000 0.468 87 K N 0.197 120.635 120.400 0.064 0.000 2.319 87 K HA 0.223 4.550 4.320 0.012 0.000 0.265 87 K C 1.109 177.658 176.600 -0.085 0.000 1.000 87 K CA 0.660 56.915 56.287 -0.053 0.000 0.943 87 K CB 0.554 32.859 32.500 -0.325 0.000 0.950 87 K HN 0.824 nan 8.250 nan 0.000 0.485 88 T N -1.563 112.906 114.554 -0.142 0.000 3.054 88 T HA 0.199 4.556 4.350 0.012 0.000 0.259 88 T C 0.439 175.093 174.700 -0.075 0.000 1.092 88 T CA -0.052 61.997 62.100 -0.085 0.000 1.121 88 T CB 0.274 69.087 68.868 -0.091 0.000 0.912 88 T HN 0.536 nan 8.240 nan 0.000 0.489 89 A N 0.828 123.579 122.820 -0.115 0.000 2.547 89 A HA 0.724 5.051 4.320 0.012 0.000 0.297 89 A C -1.075 176.457 177.584 -0.086 0.000 1.056 89 A CA -0.981 51.015 52.037 -0.068 0.000 0.688 89 A CB 1.374 20.338 19.000 -0.059 0.000 1.282 89 A HN 0.218 nan 8.150 nan 0.000 0.400 90 M N 3.617 123.213 119.600 -0.007 0.000 2.094 90 M HA 0.315 4.802 4.480 0.012 0.000 0.348 90 M C -0.530 175.806 176.300 0.060 0.000 1.267 90 M CA -1.004 54.312 55.300 0.028 0.000 1.125 90 M CB -0.224 32.469 32.600 0.155 0.000 1.527 90 M HN 0.694 nan 8.290 nan 0.000 0.447 91 D N 2.616 123.051 120.400 0.058 0.000 2.253 91 D HA 0.161 4.808 4.640 0.012 0.000 0.249 91 D C -0.207 176.179 176.300 0.143 0.000 1.049 91 D CA -0.420 53.630 54.000 0.083 0.000 0.929 91 D CB 0.873 41.708 40.800 0.057 0.000 1.176 91 D HN 0.484 nan 8.370 nan 0.000 0.437 92 D N 0.905 121.371 120.400 0.110 0.000 2.149 92 D HA -0.158 4.489 4.640 0.012 0.000 0.198 92 D C 1.967 178.347 176.300 0.134 0.000 0.990 92 D CA 1.655 55.725 54.000 0.117 0.000 0.839 92 D CB -0.264 40.591 40.800 0.091 0.000 0.948 92 D HN 0.620 nan 8.370 nan 0.000 0.460 93 A N 1.409 124.307 122.820 0.129 0.000 1.903 93 A HA -0.219 4.108 4.320 0.012 0.000 0.219 93 A C 2.173 179.852 177.584 0.158 0.000 1.191 93 A CA 1.466 53.578 52.037 0.126 0.000 0.638 93 A CB -1.299 17.774 19.000 0.122 0.000 0.823 93 A HN 0.457 nan 8.150 nan 0.000 0.451 94 W N 0.509 121.818 121.300 0.015 0.000 2.358 94 W HA -0.141 4.527 4.660 0.012 0.000 0.303 94 W C 1.789 178.319 176.519 0.018 0.000 1.208 94 W CA 1.690 59.041 57.345 0.009 0.000 1.274 94 W CB -0.295 29.159 29.460 -0.009 0.000 1.138 94 W HN 0.336 nan 8.180 nan 0.000 0.515 95 L N 0.481 121.822 121.223 0.196 0.000 2.083 95 L HA -0.234 4.113 4.340 0.012 0.000 0.209 95 L C 2.556 179.455 176.870 0.049 0.000 1.083 95 L CA 1.253 56.158 54.840 0.109 0.000 0.752 95 L CB -0.915 41.218 42.059 0.124 0.000 0.899 95 L HN -0.157 nan 8.230 nan 0.000 0.433 96 E N 0.202 120.445 120.200 0.071 0.000 2.106 96 E HA -0.141 4.216 4.350 0.012 0.000 0.192 96 E C 2.287 178.883 176.600 -0.007 0.000 0.984 96 E CA 0.815 57.261 56.400 0.077 0.000 0.806 96 E CB -0.177 29.570 29.700 0.078 0.000 0.750 96 E HN 0.423 nan 8.360 nan 0.000 0.458 97 R N 0.461 120.899 120.500 -0.103 0.000 2.091 97 R HA -0.089 4.259 4.340 0.012 0.000 0.238 97 R C 2.433 178.600 176.300 -0.223 0.000 1.136 97 R CA 1.149 57.127 56.100 -0.203 0.000 0.959 97 R CB -0.410 29.655 30.300 -0.391 0.000 0.856 97 R HN 0.052 nan 8.270 nan 0.000 0.437 98 V N 0.270 120.029 119.914 -0.259 0.000 2.295 98 V HA -0.198 3.929 4.120 0.012 0.000 0.246 98 V C 2.274 178.354 176.094 -0.024 0.000 1.049 98 V CA 1.649 63.839 62.300 -0.184 0.000 1.024 98 V CB -0.421 31.305 31.823 -0.162 0.000 0.648 98 V HN 0.184 nan 8.190 nan 0.000 0.447 99 V N 0.152 120.102 119.914 0.060 0.000 2.427 99 V HA -0.209 3.918 4.120 0.012 0.000 0.248 99 V C 2.158 178.371 176.094 0.199 0.000 1.051 99 V CA 2.303 64.719 62.300 0.193 0.000 1.048 99 V CB -0.444 31.509 31.823 0.217 0.000 0.666 99 V HN 0.590 nan 8.190 nan 0.000 0.456 100 D N -0.721 119.734 120.400 0.092 0.000 2.183 100 D HA -0.152 4.496 4.640 0.012 0.000 0.203 100 D C 2.062 178.389 176.300 0.044 0.000 0.969 100 D CA 1.298 55.341 54.000 0.071 0.000 0.842 100 D CB -0.069 40.745 40.800 0.023 0.000 0.957 100 D HN 0.515 nan 8.370 nan 0.000 0.484 101 Q N 1.246 121.044 119.800 -0.003 0.000 2.083 101 Q HA -0.107 4.240 4.340 0.012 0.000 0.198 101 Q C 1.732 177.713 176.000 -0.032 0.000 0.969 101 Q CA 1.368 57.150 55.803 -0.036 0.000 0.838 101 Q CB -0.059 28.627 28.738 -0.087 0.000 0.900 101 Q HN 0.284 nan 8.270 nan 0.000 0.436 102 E N 0.134 120.321 120.200 -0.021 0.000 2.110 102 E HA -0.231 4.126 4.350 0.012 0.000 0.193 102 E C 1.846 178.314 176.600 -0.219 0.000 0.988 102 E CA 1.169 57.485 56.400 -0.140 0.000 0.804 102 E CB -0.108 29.504 29.700 -0.147 0.000 0.745 102 E HN 0.572 nan 8.360 nan 0.000 0.458 103 E N 0.963 121.203 120.200 0.067 0.000 2.047 103 E HA -0.174 4.183 4.350 0.012 0.000 0.191 103 E C 2.072 178.697 176.600 0.042 0.000 0.987 103 E CA 0.975 57.482 56.400 0.179 0.000 0.799 103 E CB -0.078 29.812 29.700 0.317 0.000 0.752 103 E HN 0.189 nan 8.360 nan 0.000 0.449 104 A N 0.995 123.831 122.820 0.026 0.000 2.019 104 A HA -0.159 4.168 4.320 0.012 0.000 0.219 104 A C 1.530 179.103 177.584 -0.019 0.000 1.164 104 A CA 1.615 53.655 52.037 0.006 0.000 0.644 104 A CB -0.227 18.775 19.000 0.003 0.000 0.805 104 A HN 0.269 nan 8.150 nan 0.000 0.449 105 D N -0.983 119.386 120.400 -0.052 0.000 2.328 105 D HA 0.249 4.896 4.640 0.012 0.000 0.226 105 D C 1.216 177.466 176.300 -0.083 0.000 1.066 105 D CA 0.965 54.929 54.000 -0.060 0.000 0.861 105 D CB -0.071 40.690 40.800 -0.065 0.000 0.912 105 D HN 0.556 nan 8.370 nan 0.000 0.521 106 G N 1.779 110.523 108.800 -0.094 0.000 2.198 106 G HA2 -0.364 3.603 3.960 0.012 0.000 0.257 106 G HA3 -0.364 3.603 3.960 0.012 0.000 0.257 106 G C 1.032 175.832 174.900 -0.165 0.000 1.042 106 G CA -0.039 45.007 45.100 -0.089 0.000 0.791 106 G HN 0.337 nan 8.290 nan 0.000 0.502 107 R N -1.337 118.939 120.500 -0.373 0.000 2.297 107 R HA 0.231 4.578 4.340 0.012 0.000 0.197 107 R C -0.060 175.938 176.300 -0.503 0.000 0.943 107 R CA 0.486 56.286 56.100 -0.500 0.000 1.038 107 R CB 0.177 30.059 30.300 -0.696 0.000 0.957 107 R HN 0.360 nan 8.270 nan 0.000 0.484 108 F N 0.055 120.017 119.950 0.020 0.000 2.427 108 F HA 0.291 4.825 4.527 0.012 0.000 0.348 108 F C 0.644 176.453 175.800 0.016 0.000 1.125 108 F CA -1.513 56.499 58.000 0.020 0.000 0.989 108 F CB 1.379 40.391 39.000 0.021 0.000 1.165 108 F HN -0.226 nan 8.300 nan 0.000 0.442 109 N N 0.080 118.891 118.700 0.186 0.000 2.416 109 N HA -0.010 4.737 4.740 0.012 0.000 0.177 109 N C 0.370 175.938 175.510 0.097 0.000 1.036 109 N CA 0.847 53.961 53.050 0.107 0.000 0.901 109 N CB 0.238 38.770 38.487 0.075 0.000 0.976 109 N HN 0.679 nan 8.380 nan 0.000 0.444 110 T N -4.411 110.210 114.554 0.111 0.000 2.865 110 T HA 0.392 4.749 4.350 0.012 0.000 0.294 110 T C -2.407 172.315 174.700 0.037 0.000 1.119 110 T CA -1.847 60.290 62.100 0.062 0.000 1.007 110 T CB 2.136 71.028 68.868 0.040 0.000 1.225 110 T HN -0.348 nan 8.240 nan 0.000 0.515 111 P HA 0.057 nan 4.420 nan 0.000 0.219 111 P C 1.062 178.312 177.300 -0.084 0.000 1.150 111 P CA 0.838 63.911 63.100 -0.044 0.000 0.814 111 P CB 0.100 31.780 31.700 -0.032 0.000 0.787 112 E N -0.196 119.975 120.200 -0.048 0.000 2.110 112 E HA -0.130 4.227 4.350 0.012 0.000 0.193 112 E C 2.099 178.657 176.600 -0.071 0.000 0.988 112 E CA 1.420 57.791 56.400 -0.049 0.000 0.804 112 E CB -1.023 28.666 29.700 -0.017 0.000 0.745 112 E HN 0.142 nan 8.360 nan 0.000 0.458 113 A N 1.092 123.882 122.820 -0.050 0.000 1.902 113 A HA -0.248 4.079 4.320 0.012 0.000 0.217 113 A C 2.088 179.471 177.584 -0.335 0.000 1.181 113 A CA 1.791 53.813 52.037 -0.025 0.000 0.623 113 A CB -0.419 18.682 19.000 0.169 0.000 0.818 113 A HN 0.146 nan 8.150 nan 0.000 0.443 114 K N -0.338 119.661 120.400 -0.668 0.000 2.025 114 K HA -0.061 4.266 4.320 0.012 0.000 0.207 114 K C 2.174 178.445 176.600 -0.549 0.000 1.049 114 K CA 1.186 56.711 56.287 -1.271 0.000 0.933 114 K CB -0.342 31.643 32.500 -0.859 0.000 0.714 114 K HN 0.342 nan 8.250 nan 0.000 0.438 115 A N 1.156 123.805 122.820 -0.284 0.000 1.902 115 A HA -0.125 4.202 4.320 0.012 0.000 0.217 115 A C 2.337 179.894 177.584 -0.044 0.000 1.181 115 A CA 1.949 53.911 52.037 -0.125 0.000 0.623 115 A CB -0.844 18.101 19.000 -0.092 0.000 0.818 115 A HN 0.498 nan 8.150 nan 0.000 0.443 116 A N 0.083 122.865 122.820 -0.064 0.000 1.933 116 A HA -0.222 4.105 4.320 0.012 0.000 0.218 116 A C 2.090 179.691 177.584 0.028 0.000 1.175 116 A CA 1.779 53.812 52.037 -0.005 0.000 0.628 116 A CB -0.686 18.316 19.000 0.004 0.000 0.814 116 A HN 0.650 nan 8.150 nan 0.000 0.444 117 N N -0.926 117.769 118.700 -0.009 0.000 2.142 117 N HA -0.224 4.523 4.740 0.012 0.000 0.186 117 N C 1.759 177.328 175.510 0.099 0.000 1.023 117 N CA 1.837 54.935 53.050 0.079 0.000 0.852 117 N CB -0.358 38.209 38.487 0.132 0.000 0.998 117 N HN 0.726 nan 8.380 nan 0.000 0.424 118 H N 1.068 120.118 119.070 -0.033 0.000 2.321 118 H HA -0.043 4.520 4.556 0.012 0.000 0.300 118 H C 2.332 177.692 175.328 0.053 0.000 1.087 118 H CA 2.097 58.151 56.048 0.010 0.000 1.319 118 H CB -0.051 29.688 29.762 -0.039 0.000 1.379 118 H HN 0.128 nan 8.280 nan 0.000 0.501 119 K N -0.379 120.099 120.400 0.130 0.000 2.032 119 K HA -0.126 4.201 4.320 0.012 0.000 0.209 119 K C 2.407 179.056 176.600 0.081 0.000 1.048 119 K CA 1.509 57.851 56.287 0.093 0.000 0.927 119 K CB -0.560 31.987 32.500 0.078 0.000 0.712 119 K HN 0.437 nan 8.250 nan 0.000 0.441 120 G N 0.883 109.746 108.800 0.105 0.000 2.418 120 G HA2 -0.280 3.687 3.960 0.012 0.000 0.217 120 G HA3 -0.280 3.687 3.960 0.012 0.000 0.217 120 G C 1.576 176.671 174.900 0.324 0.000 1.158 120 G CA 0.829 46.041 45.100 0.185 0.000 0.771 120 G HN 0.341 nan 8.290 nan 0.000 0.545 121 R N -0.214 120.417 120.500 0.218 0.000 2.075 121 R HA -0.052 4.295 4.340 0.012 0.000 0.232 121 R C 2.609 179.017 176.300 0.180 0.000 1.126 121 R CA 1.805 58.049 56.100 0.240 0.000 0.963 121 R CB -0.490 29.880 30.300 0.117 0.000 0.858 121 R HN 0.302 nan 8.270 nan 0.000 0.435 122 T N 0.184 114.742 114.554 0.006 0.000 2.788 122 T HA -0.208 4.149 4.350 0.012 0.000 0.268 122 T C 1.308 176.019 174.700 0.019 0.000 1.044 122 T CA 1.548 63.628 62.100 -0.033 0.000 1.139 122 T CB -0.466 68.334 68.868 -0.114 0.000 0.867 122 T HN 0.402 nan 8.240 nan 0.000 0.454 123 Y N 1.057 121.315 120.300 -0.071 0.000 2.097 123 Y HA -0.172 4.385 4.550 0.012 0.000 0.282 123 Y C 1.844 177.581 175.900 -0.271 0.000 1.152 123 Y CA 1.247 59.231 58.100 -0.193 0.000 1.136 123 Y CB -0.591 37.700 38.460 -0.282 0.000 0.975 123 Y HN 0.167 nan 8.280 nan 0.000 0.498 124 F N -0.043 119.956 119.950 0.081 0.000 2.146 124 F HA -0.082 4.452 4.527 0.012 0.000 0.298 124 F C 2.606 178.219 175.800 -0.312 0.000 1.096 124 F CA 1.272 59.207 58.000 -0.108 0.000 1.275 124 F CB -1.122 37.960 39.000 0.137 0.000 1.008 124 F HN 0.175 nan 8.300 nan 0.000 0.480 125 A N 0.015 122.884 122.820 0.081 0.000 1.877 125 A HA -0.198 4.129 4.320 0.012 0.000 0.216 125 A C 1.968 179.514 177.584 -0.063 0.000 1.186 125 A CA 2.147 54.228 52.037 0.074 0.000 0.620 125 A CB -0.880 18.228 19.000 0.180 0.000 0.822 125 A HN 0.263 nan 8.150 nan 0.000 0.443 126 D N -0.892 119.430 120.400 -0.130 0.000 2.178 126 D HA -0.134 4.513 4.640 0.012 0.000 0.202 126 D C 1.872 178.003 176.300 -0.283 0.000 0.974 126 D CA 1.365 55.262 54.000 -0.171 0.000 0.841 126 D CB -0.355 40.344 40.800 -0.169 0.000 0.953 126 D HN 0.540 nan 8.370 nan 0.000 0.478 127 M N -0.114 119.198 119.600 -0.479 0.000 2.149 127 M HA -0.198 4.289 4.480 0.012 0.000 0.261 127 M C 1.721 177.695 176.300 -0.542 0.000 1.064 127 M CA 1.557 56.495 55.300 -0.604 0.000 1.102 127 M CB 0.088 32.165 32.600 -0.873 0.000 1.369 127 M HN 0.062 nan 8.290 nan 0.000 0.408 128 H N -0.379 118.474 119.070 -0.362 0.000 2.399 128 H HA 0.086 4.649 4.556 0.012 0.000 0.300 128 H C 2.073 177.324 175.328 -0.129 0.000 1.048 128 H CA 1.193 57.072 56.048 -0.282 0.000 1.370 128 H CB -0.120 29.372 29.762 -0.451 0.000 1.428 128 H HN 0.463 nan 8.280 nan 0.000 0.534 129 R N 0.269 120.776 120.500 0.012 0.000 2.115 129 R HA -0.011 4.336 4.340 0.012 0.000 0.226 129 R C 2.024 178.311 176.300 -0.022 0.000 1.100 129 R CA 0.978 57.091 56.100 0.021 0.000 0.980 129 R CB 0.294 30.613 30.300 0.032 0.000 0.875 129 R HN 0.064 nan 8.270 nan 0.000 0.445 130 V N 0.182 120.055 119.914 -0.070 0.000 2.721 130 V HA -0.052 4.075 4.120 0.012 0.000 0.236 130 V C 1.281 177.320 176.094 -0.092 0.000 1.116 130 V CA 1.016 63.271 62.300 -0.074 0.000 1.148 130 V CB -0.160 31.612 31.823 -0.084 0.000 0.886 130 V HN 0.052 nan 8.190 nan 0.000 0.490 131 D N 1.158 121.472 120.400 -0.142 0.000 2.078 131 D HA -0.108 4.539 4.640 0.012 0.000 0.193 131 D C 1.953 178.183 176.300 -0.117 0.000 0.990 131 D CA 1.622 55.534 54.000 -0.147 0.000 0.827 131 D CB -0.203 40.467 40.800 -0.217 0.000 0.975 131 D HN 0.313 nan 8.370 nan 0.000 0.451 132 L N -0.548 120.597 121.223 -0.130 0.000 2.477 132 L HA 0.161 4.508 4.340 0.012 0.000 0.220 132 L C 0.389 177.247 176.870 -0.020 0.000 1.106 132 L CA -0.044 54.751 54.840 -0.074 0.000 0.851 132 L CB -0.165 41.844 42.059 -0.083 0.000 0.994 132 L HN -0.056 nan 8.230 nan 0.000 0.462 133 K N 1.763 122.153 120.400 -0.017 0.000 3.148 133 K HA -0.200 4.127 4.320 0.012 0.000 0.267 133 K C -0.187 176.439 176.600 0.044 0.000 0.996 133 K CA 0.852 57.145 56.287 0.011 0.000 0.737 133 K CB -1.172 31.328 32.500 -0.001 0.000 1.308 133 K HN 0.567 nan 8.250 nan 0.000 0.470 134 D N -0.931 119.521 120.400 0.086 0.000 2.692 134 D HA -0.031 4.617 4.640 0.012 0.000 0.290 134 D C 0.699 177.098 176.300 0.164 0.000 1.455 134 D CA 0.013 54.084 54.000 0.118 0.000 0.796 134 D CB 0.142 41.022 40.800 0.133 0.000 1.131 134 D HN 0.250 nan 8.370 nan 0.000 0.467 135 D N 1.621 122.124 120.400 0.172 0.000 2.218 135 D HA -0.245 4.402 4.640 0.012 0.000 0.204 135 D C 1.223 177.636 176.300 0.187 0.000 0.976 135 D CA 1.051 55.201 54.000 0.250 0.000 0.853 135 D CB -0.163 40.783 40.800 0.244 0.000 0.939 135 D HN 0.359 nan 8.370 nan 0.000 0.481 136 D N 0.785 121.251 120.400 0.110 0.000 2.117 136 D HA -0.224 4.423 4.640 0.012 0.000 0.197 136 D C 1.858 178.204 176.300 0.076 0.000 0.987 136 D CA 1.070 55.111 54.000 0.069 0.000 0.829 136 D CB -0.519 40.309 40.800 0.046 0.000 0.961 136 D HN 0.122 nan 8.370 nan 0.000 0.460 137 Q N -0.554 119.303 119.800 0.095 0.000 2.123 137 Q HA -0.068 4.279 4.340 0.012 0.000 0.199 137 Q C 1.990 178.058 176.000 0.113 0.000 0.966 137 Q CA 0.743 56.598 55.803 0.088 0.000 0.845 137 Q CB -0.769 28.019 28.738 0.083 0.000 0.907 137 Q HN 0.517 nan 8.270 nan 0.000 0.439 138 W N 1.473 122.705 121.300 -0.112 0.000 2.338 138 W HA -0.130 4.538 4.660 0.012 0.000 0.304 138 W C 1.903 178.349 176.519 -0.123 0.000 1.212 138 W CA 1.543 58.753 57.345 -0.224 0.000 1.264 138 W CB -0.340 28.754 29.460 -0.610 0.000 1.142 138 W HN 0.066 nan 8.180 nan 0.000 0.512 139 M N 0.059 119.577 119.600 -0.137 0.000 2.175 139 M HA -0.109 4.378 4.480 0.012 0.000 0.264 139 M C 2.323 178.570 176.300 -0.088 0.000 1.063 139 M CA 1.799 56.937 55.300 -0.270 0.000 1.119 139 M CB -0.967 31.530 32.600 -0.171 0.000 1.377 139 M HN 0.100 nan 8.290 nan 0.000 0.415 140 A N 0.778 123.609 122.820 0.019 0.000 1.972 140 A HA -0.164 4.163 4.320 0.012 0.000 0.219 140 A C 2.103 179.796 177.584 0.182 0.000 1.169 140 A CA 1.610 53.724 52.037 0.129 0.000 0.635 140 A CB -0.493 18.585 19.000 0.130 0.000 0.810 140 A HN 0.433 nan 8.150 nan 0.000 0.446 141 K N -0.623 119.820 120.400 0.070 0.000 2.097 141 K HA -0.139 4.188 4.320 0.012 0.000 0.206 141 K C 2.167 178.828 176.600 0.102 0.000 1.049 141 K CA 1.318 57.649 56.287 0.072 0.000 0.933 141 K CB -0.122 32.403 32.500 0.041 0.000 0.717 141 K HN 0.412 nan 8.250 nan 0.000 0.442 142 Q N 0.387 120.190 119.800 0.006 0.000 2.167 142 Q HA -0.091 4.256 4.340 0.012 0.000 0.202 142 Q C 2.250 178.441 176.000 0.317 0.000 0.970 142 Q CA 1.021 56.870 55.803 0.077 0.000 0.855 142 Q CB -0.375 28.282 28.738 -0.134 0.000 0.911 142 Q HN 0.149 nan 8.270 nan 0.000 0.438 143 V N 0.035 120.133 119.914 0.306 0.000 2.427 143 V HA -0.228 3.899 4.120 0.012 0.000 0.248 143 V C 1.877 178.045 176.094 0.123 0.000 1.051 143 V CA 1.417 63.905 62.300 0.313 0.000 1.048 143 V CB -0.698 31.272 31.823 0.245 0.000 0.666 143 V HN 0.219 nan 8.190 nan 0.000 0.456 144 Y N -0.337 119.984 120.300 0.035 0.000 2.242 144 Y HA -0.162 4.395 4.550 0.012 0.000 0.291 144 Y C 2.248 178.128 175.900 -0.033 0.000 1.137 144 Y CA 1.559 59.634 58.100 -0.041 0.000 1.181 144 Y CB -0.264 38.186 38.460 -0.017 0.000 0.989 144 Y HN 0.148 nan 8.280 nan 0.000 0.527 145 L N -0.024 121.303 121.223 0.173 0.000 2.046 145 L HA -0.270 4.077 4.340 0.012 0.000 0.208 145 L C 2.419 179.332 176.870 0.071 0.000 1.077 145 L CA 1.608 56.521 54.840 0.123 0.000 0.747 145 L CB -0.446 41.701 42.059 0.146 0.000 0.896 145 L HN 0.242 nan 8.230 nan 0.000 0.432 146 N N -0.154 118.586 118.700 0.066 0.000 2.084 146 N HA -0.181 4.566 4.740 0.012 0.000 0.190 146 N C 1.770 177.241 175.510 -0.065 0.000 1.030 146 N CA 1.935 54.968 53.050 -0.028 0.000 0.849 146 N CB -0.181 38.210 38.487 -0.160 0.000 1.012 146 N HN 0.260 nan 8.380 nan 0.000 0.423 147 V N 0.863 120.592 119.914 -0.309 0.000 2.332 147 V HA -0.197 3.930 4.120 0.012 0.000 0.248 147 V C 2.526 178.509 176.094 -0.184 0.000 1.055 147 V CA 2.048 63.995 62.300 -0.589 0.000 1.038 147 V CB -1.298 30.021 31.823 -0.840 0.000 0.651 147 V HN 0.450 nan 8.190 nan 0.000 0.450 148 G N -0.235 108.510 108.800 -0.092 0.000 2.440 148 G HA2 -0.374 3.593 3.960 0.012 0.000 0.218 148 G HA3 -0.374 3.593 3.960 0.012 0.000 0.218 148 G C 1.418 176.318 174.900 0.001 0.000 1.154 148 G CA 1.275 46.361 45.100 -0.023 0.000 0.767 148 G HN 0.596 nan 8.290 nan 0.000 0.552 149 N N -0.401 118.313 118.700 0.024 0.000 2.084 149 N HA -0.138 4.609 4.740 0.012 0.000 0.190 149 N C 1.882 177.421 175.510 0.049 0.000 1.030 149 N CA 1.361 54.433 53.050 0.037 0.000 0.849 149 N CB -0.362 38.157 38.487 0.053 0.000 1.012 149 N HN 0.228 nan 8.380 nan 0.000 0.423 150 F N 1.017 120.917 119.950 -0.084 0.000 2.095 150 F HA -0.076 4.458 4.527 0.011 0.000 0.298 150 F C 1.853 177.607 175.800 -0.077 0.000 1.104 150 F CA 1.333 59.290 58.000 -0.071 0.000 1.232 150 F CB -0.404 38.603 39.000 0.012 0.000 0.987 150 F HN 0.086 nan 8.300 nan 0.000 0.475 151 L N -0.671 120.530 121.223 -0.036 0.000 2.042 151 L HA -0.223 4.124 4.340 0.012 0.000 0.210 151 L C 2.391 179.163 176.870 -0.164 0.000 1.076 151 L CA 0.982 55.745 54.840 -0.129 0.000 0.749 151 L CB -0.839 41.183 42.059 -0.061 0.000 0.893 151 L HN 0.255 nan 8.230 nan 0.000 0.432 152 L N 0.065 121.220 121.223 -0.113 0.000 2.109 152 L HA -0.001 4.346 4.340 0.012 0.000 0.207 152 L C 2.334 179.122 176.870 -0.136 0.000 1.086 152 L CA 1.851 56.631 54.840 -0.099 0.000 0.760 152 L CB -0.949 41.076 42.059 -0.057 0.000 0.910 152 L HN 0.107 nan 8.230 nan 0.000 0.437 153 G N -0.623 108.072 108.800 -0.175 0.000 2.433 153 G HA2 -0.234 3.733 3.960 0.012 0.000 0.216 153 G HA3 -0.234 3.733 3.960 0.012 0.000 0.216 153 G C 1.603 176.339 174.900 -0.273 0.000 1.186 153 G CA 1.543 46.522 45.100 -0.202 0.000 0.779 153 G HN 0.443 nan 8.290 nan 0.000 0.543 154 V N -0.266 119.383 119.914 -0.441 0.000 2.490 154 V HA 0.044 4.171 4.120 0.012 0.000 0.250 154 V C 2.693 178.641 176.094 -0.244 0.000 1.061 154 V CA 2.101 64.151 62.300 -0.416 0.000 1.064 154 V CB -1.254 30.218 31.823 -0.585 0.000 0.670 154 V HN 0.302 nan 8.190 nan 0.000 0.461 155 G N 0.122 108.800 108.800 -0.203 0.000 2.418 155 G HA2 -0.110 3.857 3.960 0.012 0.000 0.217 155 G HA3 -0.110 3.857 3.960 0.012 0.000 0.217 155 G C 1.705 176.549 174.900 -0.093 0.000 1.158 155 G CA 1.060 46.085 45.100 -0.124 0.000 0.771 155 G HN 0.913 nan 8.290 nan 0.000 0.545 156 A N 0.277 123.036 122.820 -0.101 0.000 2.067 156 A HA 0.181 4.508 4.320 0.012 0.000 0.219 156 A C 2.304 179.845 177.584 -0.073 0.000 1.158 156 A CA 1.275 53.267 52.037 -0.075 0.000 0.661 156 A CB -0.280 18.675 19.000 -0.074 0.000 0.801 156 A HN 0.405 nan 8.150 nan 0.000 0.452 157 M N -1.516 118.025 119.600 -0.099 0.000 2.595 157 M HA 0.149 4.636 4.480 0.012 0.000 0.248 157 M C 1.331 177.599 176.300 -0.053 0.000 1.119 157 M CA 0.853 56.101 55.300 -0.086 0.000 1.079 157 M CB 0.238 32.763 32.600 -0.125 0.000 1.472 157 M HN 0.606 nan 8.290 nan 0.000 0.501 158 G N 1.427 110.201 108.800 -0.045 0.000 2.132 158 G HA2 -0.210 3.757 3.960 0.012 0.000 0.234 158 G HA3 -0.210 3.757 3.960 0.012 0.000 0.234 158 G C -0.130 174.775 174.900 0.008 0.000 0.989 158 G CA -0.312 44.791 45.100 0.005 0.000 0.676 158 G HN 0.376 nan 8.290 nan 0.000 0.522 159 L N 0.242 121.414 121.223 -0.085 0.000 2.352 159 L HA 0.603 4.950 4.340 0.012 0.000 0.269 159 L C -0.131 176.661 176.870 -0.130 0.000 1.034 159 L CA -1.126 53.604 54.840 -0.183 0.000 0.806 159 L CB 1.113 43.030 42.059 -0.235 0.000 1.244 159 L HN -0.013 nan 8.230 nan 0.000 0.447 160 D N 0.615 120.946 120.400 -0.115 0.000 2.268 160 D HA 0.759 5.406 4.640 0.012 0.000 0.249 160 D C -0.559 175.764 176.300 0.038 0.000 1.008 160 D CA -0.055 53.909 54.000 -0.060 0.000 0.939 160 D CB 2.353 43.139 40.800 -0.023 0.000 1.170 160 D HN 0.626 nan 8.370 nan 0.000 0.468 161 A N 0.237 123.045 122.820 -0.020 0.000 2.564 161 A HA 0.635 4.962 4.320 0.012 0.000 0.291 161 A C -1.791 175.820 177.584 0.045 0.000 1.102 161 A CA -0.642 51.478 52.037 0.139 0.000 0.660 161 A CB 1.703 20.729 19.000 0.044 0.000 1.283 161 A HN 0.354 nan 8.150 nan 0.000 0.430 162 V N 1.507 121.500 119.914 0.132 0.000 2.697 162 V HA 0.680 4.807 4.120 0.012 0.000 0.300 162 V C -2.927 173.194 176.094 0.046 0.000 1.115 162 V CA -1.690 60.640 62.300 0.050 0.000 0.912 162 V CB 2.652 34.526 31.823 0.085 0.000 1.024 162 V HN 0.791 nan 8.190 nan 0.000 0.431 163 P HA 0.468 nan 4.420 nan 0.000 0.280 163 P C -0.944 176.359 177.300 0.005 0.000 1.244 163 P CA -0.109 62.975 63.100 -0.027 0.000 0.784 163 P CB 1.239 32.906 31.700 -0.054 0.000 0.913 164 I N 2.704 123.264 120.570 -0.016 0.000 2.447 164 I HA 0.254 4.431 4.170 0.012 0.000 0.287 164 I C 1.041 177.242 176.117 0.140 0.000 1.023 164 I CA -0.310 61.011 61.300 0.035 0.000 1.083 164 I CB 2.489 40.471 38.000 -0.031 0.000 1.245 164 I HN 0.309 nan 8.210 nan 0.000 0.434 165 E N 3.480 123.795 120.200 0.191 0.000 2.490 165 E HA 0.122 4.479 4.350 0.012 0.000 0.209 165 E C 1.275 177.904 176.600 0.048 0.000 0.971 165 E CA -0.180 56.355 56.400 0.224 0.000 0.988 165 E CB 0.824 30.619 29.700 0.159 0.000 1.029 165 E HN 0.806 nan 8.360 nan 0.000 0.496 166 G N 2.002 110.819 108.800 0.029 0.000 3.102 166 G HA2 0.287 4.254 3.960 0.012 0.000 0.264 166 G HA3 0.287 4.254 3.960 0.012 0.000 0.264 166 G C -0.448 174.008 174.900 -0.741 0.000 0.788 166 G CA 0.046 44.971 45.100 -0.292 0.000 2.029 166 G HN 0.102 nan 8.290 nan 0.000 0.608 167 F N -1.320 117.937 119.950 -1.154 0.000 2.668 167 F HA 0.533 5.067 4.527 0.011 0.000 0.309 167 F C -1.313 174.159 175.800 -0.546 0.000 1.117 167 F CA -2.333 55.191 58.000 -0.793 0.000 0.951 167 F CB 1.416 40.222 39.000 -0.324 0.000 1.323 167 F HN -0.014 nan 8.300 nan 0.000 0.451 168 D N 1.978 122.282 120.400 -0.160 0.000 2.393 168 D HA 0.392 5.039 4.640 0.012 0.000 0.232 168 D C 0.982 177.242 176.300 -0.067 0.000 1.192 168 D CA 0.434 54.398 54.000 -0.061 0.000 0.882 168 D CB 1.776 42.671 40.800 0.158 0.000 1.038 168 D HN 0.843 nan 8.370 nan 0.000 0.499 169 A N 3.983 126.611 122.820 -0.320 0.000 1.933 169 A HA -0.079 4.248 4.320 0.012 0.000 0.218 169 A C 2.107 179.733 177.584 0.069 0.000 1.175 169 A CA 1.668 53.661 52.037 -0.072 0.000 0.628 169 A CB -0.302 18.594 19.000 -0.174 0.000 0.814 169 A HN 0.623 nan 8.150 nan 0.000 0.444 170 A N 0.144 122.981 122.820 0.029 0.000 1.877 170 A HA -0.108 4.219 4.320 0.012 0.000 0.216 170 A C 2.121 179.753 177.584 0.080 0.000 1.186 170 A CA 1.573 53.642 52.037 0.052 0.000 0.620 170 A CB -0.589 18.432 19.000 0.036 0.000 0.822 170 A HN 0.504 nan 8.150 nan 0.000 0.443 171 I N -1.049 119.577 120.570 0.093 0.000 2.202 171 I HA -0.211 3.966 4.170 0.012 0.000 0.242 171 I C 2.438 178.638 176.117 0.138 0.000 1.091 171 I CA 1.123 62.484 61.300 0.102 0.000 1.368 171 I CB -0.305 37.761 38.000 0.110 0.000 1.058 171 I HN 0.349 nan 8.210 nan 0.000 0.410 172 L N 0.998 122.346 121.223 0.209 0.000 2.046 172 L HA -0.227 4.120 4.340 0.012 0.000 0.208 172 L C 1.904 178.942 176.870 0.280 0.000 1.077 172 L CA 2.012 57.022 54.840 0.283 0.000 0.747 172 L CB -0.812 41.458 42.059 0.351 0.000 0.896 172 L HN 0.152 nan 8.230 nan 0.000 0.432 173 D N -0.314 120.211 120.400 0.208 0.000 2.104 173 D HA -0.198 4.449 4.640 0.012 0.000 0.194 173 D C 2.123 178.509 176.300 0.143 0.000 0.994 173 D CA 1.533 55.636 54.000 0.173 0.000 0.830 173 D CB -0.025 40.848 40.800 0.122 0.000 0.959 173 D HN 0.500 nan 8.370 nan 0.000 0.452 174 E N 0.115 120.375 120.200 0.100 0.000 2.077 174 E HA -0.198 4.159 4.350 0.012 0.000 0.193 174 E C 1.915 178.525 176.600 0.018 0.000 0.989 174 E CA 0.886 57.318 56.400 0.052 0.000 0.800 174 E CB 0.002 29.722 29.700 0.034 0.000 0.746 174 E HN 0.134 nan 8.360 nan 0.000 0.452 175 E N 0.332 120.535 120.200 0.004 0.000 2.118 175 E HA -0.164 4.193 4.350 0.012 0.000 0.195 175 E C 0.852 177.230 176.600 -0.370 0.000 0.992 175 E CA 1.204 57.496 56.400 -0.180 0.000 0.804 175 E CB -0.078 29.501 29.700 -0.201 0.000 0.741 175 E HN 0.209 nan 8.360 nan 0.000 0.458 176 F N -0.927 119.038 119.950 0.025 0.000 2.639 176 F HA 0.361 4.895 4.527 0.011 0.000 0.302 176 F C 1.290 177.108 175.800 0.029 0.000 1.097 176 F CA 0.213 58.227 58.000 0.023 0.000 1.294 176 F CB 0.798 39.812 39.000 0.023 0.000 1.027 176 F HN 0.114 nan 8.300 nan 0.000 0.550 177 G N 1.303 110.177 108.800 0.125 0.000 2.356 177 G HA2 -0.310 3.657 3.960 0.012 0.000 0.296 177 G HA3 -0.310 3.657 3.960 0.012 0.000 0.296 177 G C 1.097 176.061 174.900 0.106 0.000 1.022 177 G CA 0.620 45.772 45.100 0.086 0.000 0.961 177 G HN 0.484 nan 8.290 nan 0.000 0.510 178 L N -1.109 120.200 121.223 0.143 0.000 2.056 178 L HA -0.073 4.274 4.340 0.012 0.000 0.207 178 L C 2.845 179.757 176.870 0.070 0.000 1.078 178 L CA 1.918 56.849 54.840 0.151 0.000 0.749 178 L CB -0.473 41.695 42.059 0.182 0.000 0.901 178 L HN 0.385 nan 8.230 nan 0.000 0.433 179 K N 0.845 121.272 120.400 0.045 0.000 2.034 179 K HA -0.278 4.049 4.320 0.012 0.000 0.214 179 K C 2.137 178.709 176.600 -0.046 0.000 1.051 179 K CA 1.822 58.108 56.287 -0.002 0.000 0.931 179 K CB -0.331 32.174 32.500 0.008 0.000 0.715 179 K HN 0.128 nan 8.250 nan 0.000 0.446 180 E N 0.919 121.102 120.200 -0.029 0.000 2.153 180 E HA -0.185 4.172 4.350 0.012 0.000 0.194 180 E C 1.202 177.748 176.600 -0.090 0.000 0.988 180 E CA 1.336 57.708 56.400 -0.047 0.000 0.811 180 E CB 0.051 29.739 29.700 -0.021 0.000 0.746 180 E HN 0.409 nan 8.360 nan 0.000 0.466 181 K N -0.971 119.372 120.400 -0.094 0.000 2.459 181 K HA 0.069 4.396 4.320 0.012 0.000 0.193 181 K C 0.959 177.243 176.600 -0.527 0.000 1.030 181 K CA 0.531 56.712 56.287 -0.176 0.000 1.026 181 K CB 0.275 32.769 32.500 -0.010 0.000 0.809 181 K HN 0.251 nan 8.250 nan 0.000 0.504 182 G N 1.047 109.560 108.800 -0.477 0.000 2.132 182 G HA2 -0.228 3.739 3.960 0.012 0.000 0.228 182 G HA3 -0.228 3.739 3.960 0.012 0.000 0.228 182 G C -0.268 174.104 174.900 -0.880 0.000 1.000 182 G CA -0.299 44.399 45.100 -0.670 0.000 0.693 182 G HN 0.156 nan 8.290 nan 0.000 0.515 183 F N -0.988 118.890 119.950 -0.120 0.000 2.664 183 F HA 0.896 5.430 4.527 0.012 0.000 0.329 183 F C 0.331 176.102 175.800 -0.049 0.000 1.090 183 F CA -0.622 57.313 58.000 -0.109 0.000 0.978 183 F CB 2.112 41.036 39.000 -0.127 0.000 1.378 183 F HN 0.109 nan 8.300 nan 0.000 0.495 184 T N 0.178 114.853 114.554 0.200 0.000 3.041 184 T HA 0.481 4.838 4.350 0.012 0.000 0.321 184 T C -1.191 173.590 174.700 0.135 0.000 1.184 184 T CA -0.718 61.463 62.100 0.135 0.000 1.050 184 T CB 0.862 69.786 68.868 0.092 0.000 1.159 184 T HN 0.816 nan 8.240 nan 0.000 0.469 185 S N 4.433 120.227 115.700 0.157 0.000 2.549 185 S HA 0.503 4.980 4.470 0.012 0.000 0.279 185 S C 0.869 175.645 174.600 0.294 0.000 1.321 185 S CA -0.651 57.669 58.200 0.201 0.000 1.054 185 S CB 0.718 64.082 63.200 0.273 0.000 0.899 185 S HN 0.673 nan 8.310 nan 0.000 0.497 186 L N 1.941 123.336 121.223 0.287 0.000 2.641 186 L HA 0.387 4.734 4.340 0.012 0.000 0.207 186 L C -0.532 176.545 176.870 0.345 0.000 1.049 186 L CA -0.032 54.985 54.840 0.296 0.000 0.866 186 L CB 0.341 42.513 42.059 0.188 0.000 1.264 186 L HN 0.501 nan 8.230 nan 0.000 0.483 187 V N 0.478 120.455 119.914 0.105 0.000 2.760 187 V HA 0.436 4.563 4.120 0.012 0.000 0.309 187 V C -0.697 175.282 176.094 -0.192 0.000 1.077 187 V CA -0.709 61.553 62.300 -0.064 0.000 0.910 187 V CB 2.799 34.389 31.823 -0.388 0.000 1.008 187 V HN -0.203 nan 8.190 nan 0.000 0.424 188 V N 4.292 123.986 119.914 -0.366 0.000 2.459 188 V HA 0.561 4.688 4.120 0.012 0.000 0.295 188 V C -0.454 175.546 176.094 -0.157 0.000 1.029 188 V CA -0.549 61.532 62.300 -0.366 0.000 0.874 188 V CB 1.962 33.400 31.823 -0.642 0.000 0.985 188 V HN 0.616 nan 8.190 nan 0.000 0.438 189 V N 6.981 126.868 119.914 -0.045 0.000 2.340 189 V HA 0.341 4.468 4.120 0.012 0.000 0.277 189 V C -2.588 173.519 176.094 0.023 0.000 1.017 189 V CA -1.735 60.590 62.300 0.043 0.000 0.820 189 V CB 1.612 33.565 31.823 0.216 0.000 1.028 189 V HN 0.713 nan 8.190 nan 0.000 0.436 190 P HA 0.326 nan 4.420 nan 0.000 0.276 190 P C -0.776 176.451 177.300 -0.122 0.000 1.230 190 P CA 0.035 63.016 63.100 -0.198 0.000 0.776 190 P CB 1.188 32.676 31.700 -0.353 0.000 0.888 191 V N 2.804 122.618 119.914 -0.166 0.000 2.709 191 V HA 0.881 5.008 4.120 0.012 0.000 0.308 191 V C 0.582 176.625 176.094 -0.085 0.000 1.062 191 V CA 0.021 62.304 62.300 -0.029 0.000 0.901 191 V CB 1.562 33.400 31.823 0.026 0.000 1.003 191 V HN 0.877 nan 8.190 nan 0.000 0.425 192 G N 2.912 111.745 108.800 0.056 0.000 2.586 192 G HA2 0.327 4.294 3.960 0.012 0.000 0.105 192 G HA3 0.327 4.294 3.960 0.012 0.000 0.105 192 G C -1.400 173.415 174.900 -0.142 0.000 1.129 192 G CA -0.462 44.643 45.100 0.008 0.000 1.127 192 G HN 0.584 nan 8.290 nan 0.000 0.532 193 H N 1.033 120.297 119.070 0.323 0.000 2.667 193 H HA 0.371 4.934 4.556 0.011 0.000 0.353 193 H C -0.493 174.902 175.328 0.111 0.000 1.072 193 H CA -0.425 55.718 56.048 0.159 0.000 1.214 193 H CB 1.543 31.335 29.762 0.050 0.000 1.600 193 H HN 0.779 nan 8.280 nan 0.000 0.527 194 H N 1.049 120.143 119.070 0.041 0.000 2.629 194 H HA 0.254 4.817 4.556 0.011 0.000 0.357 194 H C -0.202 175.131 175.328 0.007 0.000 1.121 194 H CA -0.406 55.578 56.048 -0.106 0.000 1.406 194 H CB 0.905 30.595 29.762 -0.122 0.000 1.456 194 H HN 0.529 nan 8.280 nan 0.000 0.579 195 S N 1.253 116.954 115.700 0.001 0.000 2.693 195 S HA 0.189 4.666 4.470 0.012 0.000 0.276 195 S C 1.543 176.165 174.600 0.037 0.000 1.192 195 S CA -0.294 57.893 58.200 -0.021 0.000 0.994 195 S CB 1.145 64.370 63.200 0.041 0.000 1.012 195 S HN 0.692 nan 8.310 nan 0.000 0.550 196 V N -1.885 118.039 119.914 0.017 0.000 3.026 196 V HA -0.002 4.125 4.120 0.012 0.000 0.265 196 V C 1.836 177.982 176.094 0.086 0.000 1.121 196 V CA 1.885 64.219 62.300 0.057 0.000 1.142 196 V CB -1.458 30.383 31.823 0.029 0.000 0.730 196 V HN 0.867 nan 8.190 nan 0.000 0.503 197 E N 0.913 121.165 120.200 0.087 0.000 2.481 197 E HA -0.002 4.355 4.350 0.012 0.000 0.195 197 E C 0.808 177.486 176.600 0.131 0.000 1.047 197 E CA 0.201 56.666 56.400 0.109 0.000 0.867 197 E CB -0.326 29.435 29.700 0.102 0.000 0.858 197 E HN 0.729 nan 8.360 nan 0.000 0.513 198 D N -0.143 120.311 120.400 0.090 0.000 2.383 198 D HA -0.073 4.574 4.640 0.012 0.000 0.245 198 D C 0.757 177.014 176.300 -0.071 0.000 1.263 198 D CA -0.292 53.690 54.000 -0.030 0.000 0.936 198 D CB -0.274 40.524 40.800 -0.003 0.000 1.053 198 D HN 0.134 nan 8.370 nan 0.000 0.507 199 F N 2.765 122.727 119.950 0.020 0.000 2.269 199 F HA -0.087 4.446 4.527 0.011 0.000 0.301 199 F C 1.568 177.348 175.800 -0.033 0.000 1.082 199 F CA 0.461 58.459 58.000 -0.003 0.000 1.360 199 F CB -0.791 38.213 39.000 0.007 0.000 1.041 199 F HN 0.211 nan 8.300 nan 0.000 0.512 200 N N 0.890 119.226 118.700 -0.607 0.000 2.515 200 N HA 0.039 4.786 4.740 0.012 0.000 0.185 200 N C 1.711 177.001 175.510 -0.365 0.000 1.109 200 N CA 0.801 53.647 53.050 -0.341 0.000 0.903 200 N CB -0.246 38.019 38.487 -0.369 0.000 0.969 200 N HN 0.395 nan 8.380 nan 0.000 0.450 201 A N -0.910 121.597 122.820 -0.521 0.000 2.066 201 A HA -0.049 4.278 4.320 0.012 0.000 0.218 201 A C 1.894 179.169 177.584 -0.516 0.000 1.157 201 A CA 1.767 53.230 52.037 -0.956 0.000 0.670 201 A CB -0.560 17.989 19.000 -0.752 0.000 0.804 201 A HN 0.458 nan 8.150 nan 0.000 0.453 202 T N -3.101 111.302 114.554 -0.251 0.000 3.044 202 T HA 0.489 4.846 4.350 0.012 0.000 0.260 202 T C 0.316 174.968 174.700 -0.080 0.000 1.019 202 T CA -0.354 61.665 62.100 -0.134 0.000 0.921 202 T CB -0.285 68.548 68.868 -0.058 0.000 1.053 202 T HN 0.151 nan 8.240 nan 0.000 0.533 203 L N 3.477 124.657 121.223 -0.072 0.000 2.371 203 L HA 0.415 4.762 4.340 0.012 0.000 0.272 203 L C -1.743 175.104 176.870 -0.037 0.000 1.124 203 L CA -2.166 52.663 54.840 -0.017 0.000 0.816 203 L CB 0.483 42.564 42.059 0.038 0.000 1.129 203 L HN 0.097 nan 8.230 nan 0.000 0.448 204 P HA 0.118 nan 4.420 nan 0.000 0.271 204 P C -1.079 176.215 177.300 -0.010 0.000 1.218 204 P CA -0.398 62.690 63.100 -0.020 0.000 0.780 204 P CB 0.679 32.373 31.700 -0.010 0.000 0.901 205 K N 0.829 121.222 120.400 -0.012 0.000 2.258 205 K HA 0.361 4.688 4.320 0.012 0.000 0.264 205 K C 0.363 176.966 176.600 0.005 0.000 1.007 205 K CA -0.165 56.122 56.287 -0.001 0.000 0.941 205 K CB 0.443 32.943 32.500 -0.001 0.000 0.966 205 K HN 0.362 nan 8.250 nan 0.000 0.480 206 S N 1.841 117.548 115.700 0.011 0.000 2.594 206 S HA 0.483 4.960 4.470 0.012 0.000 0.296 206 S C -1.240 173.367 174.600 0.013 0.000 1.124 206 S CA -0.921 57.286 58.200 0.012 0.000 1.011 206 S CB 0.657 63.866 63.200 0.015 0.000 1.016 206 S HN 0.474 nan 8.310 nan 0.000 0.485 207 R N 2.983 123.489 120.500 0.011 0.000 2.707 207 R HA 0.447 4.794 4.340 0.012 0.000 0.272 207 R C -0.906 175.400 176.300 0.011 0.000 1.011 207 R CA -0.766 55.342 56.100 0.012 0.000 0.893 207 R CB 1.078 31.384 30.300 0.011 0.000 1.233 207 R HN 0.650 nan 8.270 nan 0.000 0.464 208 L N 3.478 124.708 121.223 0.012 0.000 2.467 208 L HA 0.201 4.548 4.340 0.012 0.000 0.270 208 L C -1.373 175.503 176.870 0.009 0.000 1.205 208 L CA -1.296 53.550 54.840 0.011 0.000 0.828 208 L CB 0.126 42.192 42.059 0.011 0.000 1.101 208 L HN 0.298 nan 8.230 nan 0.000 0.479 209 P HA 0.019 nan 4.420 nan 0.000 0.269 209 P C 0.716 178.021 177.300 0.008 0.000 1.209 209 P CA -0.194 62.910 63.100 0.008 0.000 0.776 209 P CB 0.863 32.567 31.700 0.007 0.000 0.876 210 L N 1.751 122.979 121.223 0.008 0.000 2.083 210 L HA -0.206 4.141 4.340 0.012 0.000 0.209 210 L C 2.627 179.502 176.870 0.009 0.000 1.083 210 L CA 2.140 56.985 54.840 0.008 0.000 0.752 210 L CB -0.932 41.132 42.059 0.008 0.000 0.899 210 L HN 0.479 nan 8.230 nan 0.000 0.433 211 S N -2.112 113.593 115.700 0.008 0.000 2.440 211 S HA -0.172 4.305 4.470 0.012 0.000 0.238 211 S C 1.784 176.389 174.600 0.008 0.000 1.010 211 S CA 1.680 59.884 58.200 0.008 0.000 0.972 211 S CB -0.480 62.724 63.200 0.007 0.000 0.774 211 S HN 0.375 nan 8.310 nan 0.000 0.501 212 T N 2.450 117.009 114.554 0.009 0.000 3.021 212 T HA 0.307 4.664 4.350 0.012 0.000 0.245 212 T C 1.688 176.395 174.700 0.011 0.000 1.028 212 T CA 0.876 62.981 62.100 0.009 0.000 1.139 212 T CB -0.255 68.619 68.868 0.009 0.000 0.884 212 T HN 0.688 nan 8.240 nan 0.000 0.457 213 I N -0.723 119.853 120.570 0.011 0.000 3.419 213 I HA 0.307 4.484 4.170 0.012 0.000 0.286 213 I C -0.026 176.099 176.117 0.013 0.000 1.268 213 I CA 0.068 61.376 61.300 0.013 0.000 1.414 213 I CB 0.109 38.117 38.000 0.013 0.000 1.074 213 I HN -0.131 nan 8.210 nan 0.000 0.457 214 V N 1.056 120.977 119.914 0.012 0.000 2.604 214 V HA 0.432 4.559 4.120 0.012 0.000 0.305 214 V C -0.273 175.828 176.094 0.012 0.000 1.043 214 V CA -0.303 62.005 62.300 0.013 0.000 0.888 214 V CB 1.804 33.634 31.823 0.012 0.000 0.995 214 V HN 0.201 nan 8.190 nan 0.000 0.429 215 T N 4.147 118.709 114.554 0.013 0.000 2.809 215 T HA 0.447 4.804 4.350 0.012 0.000 0.284 215 T C -0.556 174.152 174.700 0.013 0.000 0.992 215 T CA -0.516 61.592 62.100 0.013 0.000 0.957 215 T CB 1.002 69.878 68.868 0.013 0.000 0.942 215 T HN 0.720 nan 8.240 nan 0.000 0.439 216 E N 1.590 121.797 120.200 0.012 0.000 2.204 216 E HA 0.665 5.022 4.350 0.012 0.000 0.276 216 E C -0.202 176.405 176.600 0.011 0.000 0.974 216 E CA -0.875 55.532 56.400 0.012 0.000 0.815 216 E CB 1.265 30.971 29.700 0.010 0.000 1.119 216 E HN 0.820 nan 8.360 nan 0.000 0.393 217 C N 0.000 119.307 119.300 0.012 0.000 2.653 217 C HA 0.000 4.467 4.460 0.012 0.000 0.325 217 C CA 0.000 59.025 59.018 0.011 0.000 1.963 217 C CB 0.000 27.747 27.740 0.012 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568