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 1ooq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 0.000 176.284 176.300 -0.027 0.000 2.045 2 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 I N 3.477 124.031 120.570 -0.026 0.000 2.876 3 I HA 0.084 4.253 4.170 -0.001 0.000 0.264 3 I C 1.354 177.453 176.117 -0.030 0.000 1.204 3 I CA 0.454 61.735 61.300 -0.031 0.000 1.485 3 I CB 0.081 38.065 38.000 -0.028 0.000 1.103 3 I HN 0.590 nan 8.210 nan 0.000 0.446 4 I N -0.273 120.283 120.570 -0.023 0.000 2.315 4 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 4 I C 2.498 178.601 176.117 -0.024 0.000 1.117 4 I CA 1.015 62.303 61.300 -0.021 0.000 1.404 4 I CB -1.640 36.351 38.000 -0.015 0.000 1.071 4 I HN 0.135 nan 8.210 nan 0.000 0.419 5 S N 1.231 116.916 115.700 -0.025 0.000 2.359 5 S HA -0.149 4.321 4.470 -0.001 0.000 0.224 5 S C 2.167 176.745 174.600 -0.037 0.000 1.035 5 S CA 1.852 60.036 58.200 -0.027 0.000 1.018 5 S CB -0.505 62.681 63.200 -0.024 0.000 0.876 5 S HN 0.505 nan 8.310 nan 0.000 0.448 6 V N -0.044 119.842 119.914 -0.046 0.000 2.719 6 V HA 0.164 4.283 4.120 -0.001 0.000 0.252 6 V C 2.150 178.200 176.094 -0.073 0.000 1.065 6 V CA 1.250 63.510 62.300 -0.067 0.000 1.086 6 V CB -1.172 30.607 31.823 -0.074 0.000 0.700 6 V HN 0.387 nan 8.190 nan 0.000 0.467 7 A N 0.756 123.543 122.820 -0.054 0.000 1.930 7 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 7 A C 2.194 179.753 177.584 -0.041 0.000 1.175 7 A CA 1.929 53.938 52.037 -0.047 0.000 0.627 7 A CB -0.579 18.402 19.000 -0.032 0.000 0.815 7 A HN 0.574 nan 8.150 nan 0.000 0.443 8 L N -1.466 119.737 121.223 -0.033 0.000 2.313 8 L HA -0.022 4.317 4.340 -0.001 0.000 0.214 8 L C 2.185 179.041 176.870 -0.023 0.000 1.119 8 L CA 1.062 55.888 54.840 -0.024 0.000 0.809 8 L CB -0.136 41.912 42.059 -0.018 0.000 0.933 8 L HN 0.299 nan 8.230 nan 0.000 0.449 9 K N 0.070 120.445 120.400 -0.041 0.000 2.354 9 K HA 0.077 4.397 4.320 -0.001 0.000 0.194 9 K C 0.488 177.013 176.600 -0.126 0.000 1.038 9 K CA -0.269 55.995 56.287 -0.039 0.000 1.052 9 K CB 0.439 32.917 32.500 -0.037 0.000 0.861 9 K HN 0.267 nan 8.250 nan 0.000 0.535 10 R N 1.930 122.323 120.500 -0.179 0.000 2.594 10 R HA 0.083 4.422 4.340 -0.001 0.000 0.272 10 R C -0.405 175.733 176.300 -0.271 0.000 1.074 10 R CA -0.029 55.875 56.100 -0.327 0.000 1.105 10 R CB 0.173 30.346 30.300 -0.210 0.000 1.008 10 R HN 0.059 nan 8.270 nan 0.000 0.472 11 H N -0.213 118.797 119.070 -0.099 0.000 2.821 11 H HA 0.313 4.868 4.556 -0.002 0.000 0.373 11 H C -0.964 174.312 175.328 -0.088 0.000 1.165 11 H CA -1.222 54.765 56.048 -0.102 0.000 1.154 11 H CB 1.509 31.184 29.762 -0.145 0.000 1.765 11 H HN 0.545 nan 8.280 nan 0.000 0.549 12 S N 2.133 117.878 115.700 0.075 0.000 2.465 12 S HA 0.117 4.586 4.470 -0.001 0.000 0.280 12 S C 0.294 174.912 174.600 0.030 0.000 1.232 12 S CA -0.368 57.864 58.200 0.054 0.000 1.066 12 S CB -0.144 63.092 63.200 0.059 0.000 0.929 12 S HN 0.643 nan 8.310 nan 0.000 0.494 13 T N 2.092 116.629 114.554 -0.028 0.000 2.806 13 T HA 0.399 4.749 4.350 -0.001 0.000 0.290 13 T C 0.780 175.395 174.700 -0.142 0.000 0.966 13 T CA -0.966 61.031 62.100 -0.172 0.000 1.060 13 T CB 1.137 69.742 68.868 -0.438 0.000 0.927 13 T HN 0.328 nan 8.240 nan 0.000 0.485 14 K N 1.062 121.416 120.400 -0.076 0.000 2.323 14 K HA 0.378 4.698 4.320 -0.001 0.000 0.197 14 K C 0.681 177.321 176.600 0.067 0.000 1.043 14 K CA 0.149 56.460 56.287 0.041 0.000 0.997 14 K CB 0.527 33.067 32.500 0.066 0.000 0.807 14 K HN 0.803 nan 8.250 nan 0.000 0.497 15 A N 0.935 123.738 122.820 -0.028 0.000 2.427 15 A HA 0.691 5.010 4.320 -0.001 0.000 0.298 15 A C -1.329 176.228 177.584 -0.045 0.000 1.036 15 A CA -0.647 51.424 52.037 0.057 0.000 0.701 15 A CB 0.786 19.835 19.000 0.081 0.000 1.250 15 A HN 0.029 nan 8.150 nan 0.000 0.412 16 F N 0.867 120.885 119.950 0.113 0.000 2.507 16 F HA 0.397 4.923 4.527 -0.001 0.000 0.327 16 F C 0.441 176.294 175.800 0.089 0.000 1.068 16 F CA -0.288 57.780 58.000 0.113 0.000 0.965 16 F CB 1.713 40.771 39.000 0.098 0.000 1.192 16 F HN 0.552 nan 8.300 nan 0.000 0.476 17 D N 1.574 122.150 120.400 0.293 0.000 2.295 17 D HA 0.270 4.910 4.640 -0.001 0.000 0.248 17 D C 0.636 177.040 176.300 0.173 0.000 1.154 17 D CA 0.152 54.257 54.000 0.176 0.000 0.857 17 D CB 1.823 42.688 40.800 0.109 0.000 1.117 17 D HN 0.676 nan 8.370 nan 0.000 0.468 18 A N 2.920 125.813 122.820 0.121 0.000 2.067 18 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 18 A C 1.949 179.574 177.584 0.070 0.000 1.158 18 A CA 1.556 53.646 52.037 0.088 0.000 0.661 18 A CB -0.123 18.916 19.000 0.065 0.000 0.801 18 A HN 0.568 nan 8.150 nan 0.000 0.452 19 S N -1.049 114.689 115.700 0.063 0.000 2.503 19 S HA 0.135 4.605 4.470 -0.001 0.000 0.217 19 S C 0.658 175.284 174.600 0.043 0.000 0.999 19 S CA -0.159 58.066 58.200 0.042 0.000 0.914 19 S CB 0.021 63.236 63.200 0.024 0.000 0.782 19 S HN 0.318 nan 8.310 nan 0.000 0.520 20 K N 2.692 123.132 120.400 0.067 0.000 2.273 20 K HA 0.342 4.661 4.320 -0.001 0.000 0.287 20 K C -0.425 176.273 176.600 0.163 0.000 1.089 20 K CA -0.030 56.302 56.287 0.075 0.000 0.909 20 K CB 0.714 33.246 32.500 0.053 0.000 1.123 20 K HN 0.228 nan 8.250 nan 0.000 0.473 21 K N 2.610 123.084 120.400 0.123 0.000 2.123 21 K HA 0.401 4.720 4.320 -0.001 0.000 0.248 21 K C 0.533 177.222 176.600 0.149 0.000 0.969 21 K CA -0.860 55.511 56.287 0.140 0.000 0.882 21 K CB 1.434 33.993 32.500 0.100 0.000 1.080 21 K HN 0.374 nan 8.250 nan 0.000 0.441 22 L N 2.135 123.427 121.223 0.115 0.000 2.456 22 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 22 L C 1.255 178.135 176.870 0.018 0.000 1.189 22 L CA 0.019 54.865 54.840 0.009 0.000 0.846 22 L CB 0.069 41.984 42.059 -0.239 0.000 1.111 22 L HN 0.768 nan 8.230 nan 0.000 0.475 23 T N -0.196 114.361 114.554 0.005 0.000 2.856 23 T HA 0.115 4.464 4.350 -0.001 0.000 0.306 23 T C -1.707 172.983 174.700 -0.016 0.000 1.062 23 T CA -1.439 60.662 62.100 0.001 0.000 1.083 23 T CB 0.878 69.745 68.868 -0.002 0.000 0.984 23 T HN 0.383 nan 8.240 nan 0.000 0.542 24 P HA -0.129 nan 4.420 nan 0.000 0.217 24 P C 1.457 178.744 177.300 -0.022 0.000 1.148 24 P CA 1.112 64.210 63.100 -0.003 0.000 0.834 24 P CB 0.085 31.787 31.700 0.003 0.000 0.783 25 E N -0.353 119.831 120.200 -0.027 0.000 2.047 25 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 25 E C 2.008 178.573 176.600 -0.058 0.000 0.987 25 E CA 1.106 57.484 56.400 -0.037 0.000 0.799 25 E CB -0.164 29.517 29.700 -0.032 0.000 0.752 25 E HN 0.290 nan 8.360 nan 0.000 0.449 26 Q N -0.209 119.548 119.800 -0.072 0.000 2.119 26 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 26 Q C 2.106 178.008 176.000 -0.164 0.000 0.972 26 Q CA 1.192 56.929 55.803 -0.110 0.000 0.847 26 Q CB -0.085 28.588 28.738 -0.108 0.000 0.903 26 Q HN 0.287 nan 8.270 nan 0.000 0.433 27 A N 0.889 123.598 122.820 -0.185 0.000 1.933 27 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 27 A C 1.926 179.453 177.584 -0.095 0.000 1.175 27 A CA 1.774 53.680 52.037 -0.219 0.000 0.628 27 A CB -0.382 18.570 19.000 -0.079 0.000 0.814 27 A HN 0.273 nan 8.150 nan 0.000 0.444 28 E N -0.088 120.075 120.200 -0.062 0.000 2.107 28 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 28 E C 2.129 178.700 176.600 -0.049 0.000 0.982 28 E CA 1.432 57.807 56.400 -0.042 0.000 0.809 28 E CB -0.275 29.408 29.700 -0.030 0.000 0.756 28 E HN 0.710 nan 8.360 nan 0.000 0.459 29 Q N -0.555 119.206 119.800 -0.064 0.000 2.224 29 Q HA -0.090 4.250 4.340 -0.001 0.000 0.203 29 Q C 1.978 177.946 176.000 -0.054 0.000 0.970 29 Q CA 0.918 56.682 55.803 -0.064 0.000 0.865 29 Q CB -0.006 28.684 28.738 -0.079 0.000 0.922 29 Q HN 0.295 nan 8.270 nan 0.000 0.445 30 I N 1.023 121.560 120.570 -0.055 0.000 2.252 30 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 30 I C 1.943 178.065 176.117 0.009 0.000 1.102 30 I CA 1.516 62.837 61.300 0.035 0.000 1.385 30 I CB -0.049 37.959 38.000 0.014 0.000 1.064 30 I HN 0.032 nan 8.210 nan 0.000 0.414 31 K N -0.575 119.775 120.400 -0.083 0.000 2.097 31 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 31 K C 2.011 178.537 176.600 -0.123 0.000 1.050 31 K CA 1.817 58.005 56.287 -0.164 0.000 0.938 31 K CB -0.445 31.990 32.500 -0.109 0.000 0.718 31 K HN 0.329 nan 8.250 nan 0.000 0.442 32 T N 2.174 116.713 114.554 -0.025 0.000 2.746 32 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 32 T C 1.911 176.674 174.700 0.105 0.000 1.039 32 T CA 1.027 63.175 62.100 0.080 0.000 1.142 32 T CB -0.163 68.718 68.868 0.021 0.000 0.866 32 T HN 0.107 nan 8.240 nan 0.000 0.444 33 L N 0.261 121.501 121.223 0.029 0.000 2.093 33 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 33 L C 2.417 179.263 176.870 -0.040 0.000 1.085 33 L CA 0.960 55.834 54.840 0.056 0.000 0.755 33 L CB -0.537 41.590 42.059 0.112 0.000 0.904 33 L HN 0.253 nan 8.230 nan 0.000 0.435 34 L N -0.860 120.186 121.223 -0.296 0.000 2.046 34 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 34 L C 2.675 179.141 176.870 -0.673 0.000 1.077 34 L CA 1.357 55.663 54.840 -0.890 0.000 0.747 34 L CB -0.535 40.492 42.059 -1.719 0.000 0.896 34 L HN 0.358 nan 8.230 nan 0.000 0.432 35 Q N -0.619 118.986 119.800 -0.326 0.000 2.079 35 Q HA -0.181 4.158 4.340 -0.001 0.000 0.200 35 Q C 1.505 177.437 176.000 -0.114 0.000 0.974 35 Q CA 1.575 57.297 55.803 -0.136 0.000 0.840 35 Q CB 0.110 28.769 28.738 -0.132 0.000 0.898 35 Q HN 0.510 nan 8.270 nan 0.000 0.430 36 Y N -0.103 120.209 120.300 0.021 0.000 2.485 36 Y HA 0.199 4.748 4.550 -0.001 0.000 0.260 36 Y C 0.645 176.604 175.900 0.099 0.000 1.173 36 Y CA -0.312 57.831 58.100 0.073 0.000 1.252 36 Y CB 0.810 39.287 38.460 0.028 0.000 1.123 36 Y HN -0.047 nan 8.280 nan 0.000 0.524 37 S N 2.707 118.513 115.700 0.177 0.000 2.560 37 S HA 0.107 4.576 4.470 -0.001 0.000 0.284 37 S C -2.147 172.661 174.600 0.348 0.000 1.327 37 S CA -1.313 57.001 58.200 0.190 0.000 1.055 37 S CB 0.350 63.569 63.200 0.033 0.000 0.868 37 S HN 0.089 nan 8.310 nan 0.000 0.506 38 P HA 0.324 nan 4.420 nan 0.000 0.274 38 P C -1.105 176.384 177.300 0.315 0.000 1.246 38 P CA -0.456 62.795 63.100 0.252 0.000 0.795 38 P CB 0.938 32.733 31.700 0.157 0.000 1.006 39 S N -1.319 114.469 115.700 0.147 0.000 2.570 39 S HA 0.341 4.810 4.470 -0.001 0.000 0.270 39 S C -0.473 174.099 174.600 -0.047 0.000 1.149 39 S CA -0.872 57.326 58.200 -0.003 0.000 0.837 39 S CB 0.931 63.947 63.200 -0.307 0.000 1.124 39 S HN 0.394 nan 8.310 nan 0.000 0.465 40 S N 1.952 117.603 115.700 -0.081 0.000 2.544 40 S HA 0.333 4.802 4.470 -0.001 0.000 0.290 40 S C 1.301 175.915 174.600 0.023 0.000 1.276 40 S CA 1.098 59.303 58.200 0.009 0.000 1.075 40 S CB -1.061 62.238 63.200 0.165 0.000 0.849 40 S HN 2.397 nan 8.310 nan 0.000 0.494 41 T N 2.022 116.587 114.554 0.020 0.000 6.500 41 T HA -0.338 4.011 4.350 -0.001 0.000 0.302 41 T C 0.371 175.087 174.700 0.026 0.000 1.706 41 T CA 1.667 63.787 62.100 0.033 0.000 2.745 41 T CB -2.875 66.071 68.868 0.130 0.000 2.168 41 T HN 1.137 nan 8.240 nan 0.000 1.110 42 N N -0.163 118.529 118.700 -0.013 0.000 2.725 42 N HA -0.300 4.440 4.740 -0.001 0.000 0.249 42 N C 1.026 176.479 175.510 -0.094 0.000 1.103 42 N CA 0.876 53.901 53.050 -0.041 0.000 0.707 42 N CB -1.190 37.294 38.487 -0.005 0.000 1.043 42 N HN 1.146 nan 8.380 nan 0.000 0.553 43 S N -0.356 115.265 115.700 -0.130 0.000 2.423 43 S HA -0.176 4.293 4.470 -0.001 0.000 0.231 43 S C 0.684 175.191 174.600 -0.154 0.000 1.014 43 S CA 1.228 59.372 58.200 -0.093 0.000 0.965 43 S CB -0.025 63.082 63.200 -0.155 0.000 0.785 43 S HN 0.525 nan 8.310 nan 0.000 0.495 44 Q N 1.284 120.752 119.800 -0.553 0.000 2.431 44 Q HA -0.111 4.228 4.340 -0.001 0.000 0.344 44 Q C -2.413 173.018 176.000 -0.947 0.000 1.384 44 Q CA 0.450 55.540 55.803 -1.188 0.000 0.984 44 Q CB -1.485 26.943 28.738 -0.516 0.000 1.204 44 Q HN 0.574 nan 8.270 nan 0.000 0.392 45 P HA 0.119 nan 4.420 nan 0.000 0.208 45 P C -1.104 176.030 177.300 -0.278 0.000 1.837 45 P CA 0.114 62.910 63.100 -0.507 0.000 0.953 45 P CB -0.664 30.750 31.700 -0.477 0.000 1.870 46 W N -0.528 120.704 121.300 -0.113 0.000 3.031 46 W HA 0.696 5.355 4.660 -0.001 0.000 0.337 46 W C -1.404 174.838 176.519 -0.461 0.000 1.187 46 W CA -1.443 55.734 57.345 -0.281 0.000 1.166 46 W CB 0.223 29.439 29.460 -0.407 0.000 1.437 46 W HN -0.011 nan 8.180 nan 0.000 0.551 47 H N 0.269 118.998 119.070 -0.569 0.000 2.747 47 H HA 0.723 5.278 4.556 -0.001 0.000 0.371 47 H C -1.621 173.101 175.328 -1.010 0.000 1.161 47 H CA -1.209 54.302 56.048 -0.895 0.000 1.167 47 H CB 1.497 30.525 29.762 -1.223 0.000 1.732 47 H HN 0.284 nan 8.280 nan 0.000 0.544 48 F N 3.422 122.985 119.950 -0.645 0.000 2.520 48 F HA 0.442 4.968 4.527 -0.001 0.000 0.322 48 F C -0.508 174.974 175.800 -0.530 0.000 1.103 48 F CA -0.828 56.798 58.000 -0.623 0.000 0.926 48 F CB 1.181 39.738 39.000 -0.738 0.000 1.154 48 F HN 0.257 nan 8.300 nan 0.000 0.453 49 I N 3.700 124.092 120.570 -0.297 0.000 2.330 49 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 49 I C -0.884 175.038 176.117 -0.325 0.000 1.001 49 I CA -0.852 60.247 61.300 -0.335 0.000 1.193 49 I CB 1.451 39.111 38.000 -0.566 0.000 1.345 49 I HN 0.264 nan 8.210 nan 0.000 0.461 50 V N 6.186 125.951 119.914 -0.247 0.000 2.333 50 V HA 0.488 4.607 4.120 -0.001 0.000 0.274 50 V C 0.529 176.520 176.094 -0.173 0.000 1.028 50 V CA -0.531 61.646 62.300 -0.205 0.000 0.851 50 V CB 1.171 32.905 31.823 -0.147 0.000 1.000 50 V HN 0.808 nan 8.190 nan 0.000 0.456 51 A N 3.796 126.509 122.820 -0.179 0.000 2.260 51 A HA 0.625 4.944 4.320 -0.001 0.000 0.312 51 A C 0.910 178.352 177.584 -0.237 0.000 1.321 51 A CA 0.119 52.066 52.037 -0.150 0.000 0.928 51 A CB 0.717 19.663 19.000 -0.089 0.000 1.158 51 A HN 0.971 nan 8.150 nan 0.000 0.542 52 S N 1.070 116.597 115.700 -0.289 0.000 2.575 52 S HA 0.087 4.556 4.470 -0.001 0.000 0.230 52 S C 0.985 175.445 174.600 -0.234 0.000 1.062 52 S CA 0.627 58.555 58.200 -0.453 0.000 0.913 52 S CB -0.589 62.186 63.200 -0.708 0.000 0.837 52 S HN 1.011 nan 8.310 nan 0.000 0.487 53 T N 0.891 115.362 114.554 -0.139 0.000 2.882 53 T HA 0.379 4.729 4.350 -0.001 0.000 0.287 53 T C 0.743 175.407 174.700 -0.059 0.000 1.014 53 T CA -0.511 61.543 62.100 -0.077 0.000 1.049 53 T CB 0.793 69.634 68.868 -0.046 0.000 1.001 53 T HN 0.030 nan 8.240 nan 0.000 0.525 54 E N 1.046 121.223 120.200 -0.038 0.000 2.208 54 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 54 E C 1.827 178.416 176.600 -0.018 0.000 0.988 54 E CA 0.925 57.309 56.400 -0.027 0.000 0.828 54 E CB -0.093 29.597 29.700 -0.017 0.000 0.763 54 E HN 0.792 nan 8.360 nan 0.000 0.478 55 E N 0.451 120.641 120.200 -0.016 0.000 2.107 55 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 55 E C 2.121 178.720 176.600 -0.001 0.000 0.982 55 E CA 1.117 57.510 56.400 -0.012 0.000 0.809 55 E CB -0.417 29.275 29.700 -0.014 0.000 0.756 55 E HN 0.323 nan 8.360 nan 0.000 0.459 56 G N 1.093 109.900 108.800 0.011 0.000 2.402 56 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 56 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 56 G C 1.346 176.292 174.900 0.076 0.000 1.162 56 G CA 0.557 45.695 45.100 0.063 0.000 0.777 56 G HN 0.125 nan 8.290 nan 0.000 0.539 57 K N 0.590 120.996 120.400 0.010 0.000 2.211 57 K HA 0.109 4.428 4.320 -0.001 0.000 0.203 57 K C 2.804 179.411 176.600 0.013 0.000 1.050 57 K CA 0.796 57.080 56.287 -0.005 0.000 0.945 57 K CB -0.088 32.386 32.500 -0.044 0.000 0.732 57 K HN 0.279 nan 8.250 nan 0.000 0.451 58 A N 1.485 124.311 122.820 0.010 0.000 1.968 58 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 58 A C 1.996 179.584 177.584 0.007 0.000 1.169 58 A CA 0.896 52.937 52.037 0.006 0.000 0.638 58 A CB -0.201 18.796 19.000 -0.005 0.000 0.812 58 A HN 0.175 nan 8.150 nan 0.000 0.446 59 R N -0.583 119.921 120.500 0.007 0.000 2.092 59 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 59 R C 1.952 178.297 176.300 0.074 0.000 1.119 59 R CA 1.385 57.457 56.100 -0.048 0.000 0.970 59 R CB -0.432 29.751 30.300 -0.196 0.000 0.864 59 R HN 0.391 nan 8.270 nan 0.000 0.440 60 V N 0.916 120.952 119.914 0.204 0.000 2.427 60 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 60 V C 2.309 178.456 176.094 0.089 0.000 1.051 60 V CA 1.894 64.313 62.300 0.198 0.000 1.048 60 V CB -0.639 31.231 31.823 0.078 0.000 0.666 60 V HN 0.372 nan 8.190 nan 0.000 0.456 61 A N -0.209 122.642 122.820 0.052 0.000 2.172 61 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 61 A C 2.126 179.740 177.584 0.051 0.000 1.154 61 A CA 1.542 53.602 52.037 0.037 0.000 0.701 61 A CB -0.431 18.582 19.000 0.023 0.000 0.789 61 A HN 0.435 nan 8.150 nan 0.000 0.465 62 K N 1.042 121.474 120.400 0.053 0.000 2.283 62 K HA -0.090 4.230 4.320 -0.001 0.000 0.202 62 K C 1.990 178.641 176.600 0.086 0.000 1.048 62 K CA 1.500 57.817 56.287 0.050 0.000 0.948 62 K CB -0.347 32.164 32.500 0.019 0.000 0.742 62 K HN 0.565 nan 8.250 nan 0.000 0.458 63 S N -1.120 114.659 115.700 0.132 0.000 2.489 63 S HA 0.066 4.536 4.470 -0.001 0.000 0.228 63 S C 1.189 175.913 174.600 0.207 0.000 0.995 63 S CA 0.388 58.709 58.200 0.202 0.000 0.934 63 S CB 0.119 63.524 63.200 0.342 0.000 0.771 63 S HN 0.200 nan 8.310 nan 0.000 0.522 64 A N 0.238 123.147 122.820 0.148 0.000 3.213 64 A HA 0.875 5.194 4.320 -0.001 0.000 0.308 64 A C 1.248 178.880 177.584 0.079 0.000 1.177 64 A CA 0.003 52.122 52.037 0.136 0.000 1.010 64 A CB -0.423 18.619 19.000 0.070 0.000 1.092 64 A HN 0.566 nan 8.150 nan 0.000 0.583 65 A N -0.686 122.184 122.820 0.083 0.000 1.993 65 A HA 0.475 4.794 4.320 -0.001 0.000 0.207 65 A C 1.783 179.368 177.584 0.002 0.000 1.224 65 A CA 1.393 53.451 52.037 0.035 0.000 0.749 65 A CB -0.329 18.694 19.000 0.037 0.000 0.884 65 A HN 0.679 nan 8.150 nan 0.000 0.467 66 G N 0.065 108.860 108.800 -0.008 0.000 2.680 66 G HA2 0.023 3.982 3.960 -0.001 0.000 0.224 66 G HA3 0.023 3.982 3.960 -0.001 0.000 0.224 66 G C 1.015 175.822 174.900 -0.155 0.000 1.454 66 G CA 0.665 45.728 45.100 -0.062 0.000 0.900 66 G HN 0.463 nan 8.290 nan 0.000 0.570 67 N N -0.438 118.057 118.700 -0.342 0.000 2.409 67 N HA 0.058 4.797 4.740 -0.001 0.000 0.179 67 N C -0.091 175.032 175.510 -0.646 0.000 1.032 67 N CA 0.587 53.293 53.050 -0.573 0.000 0.898 67 N CB -0.002 37.897 38.487 -0.981 0.000 0.971 67 N HN 0.451 nan 8.380 nan 0.000 0.441 68 Y N -0.757 119.371 120.300 -0.287 0.000 2.557 68 Y HA 0.298 4.848 4.550 -0.001 0.000 0.352 68 Y C 0.826 176.323 175.900 -0.672 0.000 0.918 68 Y CA -0.652 57.001 58.100 -0.745 0.000 1.232 68 Y CB 0.244 38.451 38.460 -0.422 0.000 1.235 68 Y HN -0.168 nan 8.280 nan 0.000 0.596 69 V N -1.208 118.477 119.914 -0.382 0.000 2.626 69 V HA -0.278 3.841 4.120 -0.001 0.000 0.252 69 V C 1.793 177.854 176.094 -0.055 0.000 1.067 69 V CA 1.598 63.825 62.300 -0.121 0.000 1.081 69 V CB -0.961 30.871 31.823 0.014 0.000 0.686 69 V HN 0.633 nan 8.190 nan 0.000 0.468 70 F N 0.390 120.416 119.950 0.127 0.000 2.748 70 F HA 0.225 4.751 4.527 -0.001 0.000 0.299 70 F C 1.657 177.536 175.800 0.130 0.000 1.154 70 F CA 0.437 58.506 58.000 0.115 0.000 1.446 70 F CB -0.912 38.153 39.000 0.107 0.000 1.112 70 F HN 0.102 nan 8.300 nan 0.000 0.584 71 N N 0.399 119.111 118.700 0.019 0.000 2.236 71 N HA 0.011 4.751 4.740 -0.001 0.000 0.196 71 N C 1.426 176.979 175.510 0.071 0.000 1.114 71 N CA 0.260 53.365 53.050 0.091 0.000 0.859 71 N CB -0.079 38.420 38.487 0.020 0.000 0.982 71 N HN 0.451 nan 8.380 nan 0.000 0.493 72 E N 0.409 120.641 120.200 0.053 0.000 2.106 72 E HA -0.001 4.349 4.350 -0.001 0.000 0.192 72 E C 1.521 178.160 176.600 0.065 0.000 0.984 72 E CA 0.599 57.028 56.400 0.048 0.000 0.806 72 E CB 0.259 29.983 29.700 0.040 0.000 0.750 72 E HN 0.141 nan 8.360 nan 0.000 0.458 73 R N 0.764 121.323 120.500 0.099 0.000 2.115 73 R HA -0.088 4.252 4.340 -0.001 0.000 0.230 73 R C 2.018 178.403 176.300 0.143 0.000 1.111 73 R CA 0.908 57.077 56.100 0.115 0.000 0.976 73 R CB -0.113 30.269 30.300 0.136 0.000 0.870 73 R HN 0.118 nan 8.270 nan 0.000 0.445 74 K N 0.004 120.507 120.400 0.172 0.000 2.057 74 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 74 K C 2.133 178.717 176.600 -0.027 0.000 1.050 74 K CA 1.288 57.700 56.287 0.208 0.000 0.935 74 K CB -0.028 32.635 32.500 0.271 0.000 0.715 74 K HN 0.091 nan 8.250 nan 0.000 0.439 75 M N 0.236 119.824 119.600 -0.019 0.000 2.394 75 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 75 M C 1.755 178.010 176.300 -0.074 0.000 1.073 75 M CA 1.207 56.462 55.300 -0.074 0.000 1.111 75 M CB 0.039 32.614 32.600 -0.043 0.000 1.401 75 M HN 0.093 nan 8.290 nan 0.000 0.448 76 L N -0.700 120.504 121.223 -0.032 0.000 2.253 76 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 76 L C 1.639 178.494 176.870 -0.025 0.000 1.078 76 L CA 0.612 55.441 54.840 -0.019 0.000 0.805 76 L CB -0.178 41.888 42.059 0.012 0.000 0.963 76 L HN 0.152 nan 8.230 nan 0.000 0.459 77 D N 0.334 120.728 120.400 -0.010 0.000 2.271 77 D HA 0.103 4.743 4.640 -0.001 0.000 0.206 77 D C 1.013 177.304 176.300 -0.016 0.000 0.967 77 D CA 0.416 54.438 54.000 0.036 0.000 0.867 77 D CB 0.115 40.999 40.800 0.140 0.000 0.960 77 D HN 0.170 nan 8.370 nan 0.000 0.509 78 A N 0.583 123.257 122.820 -0.243 0.000 2.445 78 A HA 0.161 4.480 4.320 -0.001 0.000 0.242 78 A C 1.638 179.121 177.584 -0.168 0.000 1.075 78 A CA 0.204 51.977 52.037 -0.441 0.000 0.777 78 A CB 0.732 19.090 19.000 -1.069 0.000 1.013 78 A HN 0.051 nan 8.150 nan 0.000 0.493 79 S N 0.559 116.236 115.700 -0.039 0.000 2.348 79 S HA -0.089 4.380 4.470 -0.001 0.000 0.221 79 S C 0.585 175.253 174.600 0.113 0.000 1.033 79 S CA 1.477 59.739 58.200 0.102 0.000 1.010 79 S CB -0.408 62.922 63.200 0.218 0.000 0.891 79 S HN 0.807 nan 8.310 nan 0.000 0.442 80 H N -0.985 118.023 119.070 -0.104 0.000 2.538 80 H HA 0.622 5.177 4.556 -0.001 0.000 0.353 80 H C -1.178 174.071 175.328 -0.131 0.000 1.109 80 H CA -0.577 55.413 56.048 -0.097 0.000 1.192 80 H CB 1.811 31.536 29.762 -0.062 0.000 1.555 80 H HN 0.010 nan 8.280 nan 0.000 0.518 81 V N 3.683 123.553 119.914 -0.074 0.000 2.380 81 V HA 0.195 4.314 4.120 -0.001 0.000 0.286 81 V C -0.505 175.494 176.094 -0.159 0.000 1.015 81 V CA -0.790 61.439 62.300 -0.118 0.000 0.834 81 V CB 1.708 33.445 31.823 -0.143 0.000 1.009 81 V HN 0.537 nan 8.190 nan 0.000 0.428 82 V N 7.518 127.327 119.914 -0.175 0.000 2.383 82 V HA 0.563 4.683 4.120 -0.001 0.000 0.275 82 V C 0.048 175.951 176.094 -0.318 0.000 1.036 82 V CA -0.252 61.842 62.300 -0.344 0.000 0.889 82 V CB 1.845 33.291 31.823 -0.628 0.000 0.985 82 V HN 0.807 nan 8.190 nan 0.000 0.459 83 V N 7.264 126.967 119.914 -0.352 0.000 2.406 83 V HA 0.553 4.672 4.120 -0.001 0.000 0.272 83 V C -0.544 175.396 176.094 -0.257 0.000 1.043 83 V CA -0.244 61.886 62.300 -0.283 0.000 0.915 83 V CB 0.685 32.309 31.823 -0.330 0.000 0.988 83 V HN 0.669 nan 8.190 nan 0.000 0.466 84 F N 5.258 125.093 119.950 -0.191 0.000 2.424 84 F HA 0.588 5.114 4.527 -0.001 0.000 0.356 84 F C 0.745 176.489 175.800 -0.093 0.000 1.110 84 F CA -0.072 57.855 58.000 -0.122 0.000 1.161 84 F CB 0.706 39.614 39.000 -0.153 0.000 1.115 84 F HN 0.590 nan 8.300 nan 0.000 0.507 85 C N 2.634 121.948 119.300 0.024 0.000 2.561 85 C HA 0.903 5.362 4.460 -0.001 0.000 0.319 85 C C 0.199 175.250 174.990 0.101 0.000 1.198 85 C CA -0.979 58.069 59.018 0.049 0.000 1.665 85 C CB 0.902 28.622 27.740 -0.033 0.000 2.258 85 C HN 0.928 nan 8.230 nan 0.000 0.493 86 A N 1.942 124.853 122.820 0.152 0.000 2.337 86 A HA 0.662 4.981 4.320 -0.001 0.000 0.331 86 A C -0.420 177.235 177.584 0.117 0.000 1.137 86 A CA -0.553 51.561 52.037 0.129 0.000 0.807 86 A CB 0.523 19.582 19.000 0.099 0.000 1.250 86 A HN 0.884 nan 8.150 nan 0.000 0.468 87 K N 0.541 120.921 120.400 -0.034 0.000 2.436 87 K HA 0.130 4.449 4.320 -0.001 0.000 0.275 87 K C 1.106 177.589 176.600 -0.195 0.000 0.999 87 K CA 0.778 56.893 56.287 -0.286 0.000 0.980 87 K CB 0.535 32.744 32.500 -0.484 0.000 0.919 87 K HN 0.852 nan 8.250 nan 0.000 0.484 88 T N -0.974 113.438 114.554 -0.236 0.000 3.014 88 T HA 0.130 4.479 4.350 -0.001 0.000 0.263 88 T C 0.544 175.181 174.700 -0.105 0.000 1.078 88 T CA 0.056 62.077 62.100 -0.131 0.000 1.135 88 T CB 0.290 69.083 68.868 -0.124 0.000 0.895 88 T HN 0.541 nan 8.240 nan 0.000 0.480 89 A N 0.864 123.592 122.820 -0.154 0.000 2.520 89 A HA 0.741 5.060 4.320 -0.001 0.000 0.298 89 A C -0.928 176.588 177.584 -0.114 0.000 1.051 89 A CA -0.939 51.043 52.037 -0.092 0.000 0.690 89 A CB 1.434 20.390 19.000 -0.073 0.000 1.281 89 A HN 0.189 nan 8.150 nan 0.000 0.402 90 M N 3.895 123.483 119.600 -0.021 0.000 2.435 90 M HA 0.252 4.731 4.480 -0.001 0.000 0.344 90 M C -0.337 175.994 176.300 0.053 0.000 1.329 90 M CA -1.237 54.077 55.300 0.023 0.000 1.320 90 M CB -0.724 31.974 32.600 0.164 0.000 1.309 90 M HN 0.724 nan 8.290 nan 0.000 0.451 91 D N 1.855 122.279 120.400 0.040 0.000 2.388 91 D HA 0.162 4.801 4.640 -0.001 0.000 0.254 91 D C -0.348 176.026 176.300 0.122 0.000 1.111 91 D CA -0.443 53.595 54.000 0.064 0.000 0.993 91 D CB 0.872 41.693 40.800 0.036 0.000 1.118 91 D HN 0.397 nan 8.370 nan 0.000 0.502 92 D N 0.028 120.484 120.400 0.094 0.000 2.317 92 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 92 D C 2.047 178.407 176.300 0.100 0.000 0.966 92 D CA 0.388 54.443 54.000 0.093 0.000 0.876 92 D CB 0.283 41.120 40.800 0.061 0.000 0.927 92 D HN 0.178 nan 8.370 nan 0.000 0.519 93 V N 0.361 120.343 119.914 0.113 0.000 2.427 93 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 93 V C 2.154 178.341 176.094 0.155 0.000 1.051 93 V CA 1.066 63.434 62.300 0.115 0.000 1.048 93 V CB -0.294 31.598 31.823 0.115 0.000 0.666 93 V HN 0.402 nan 8.190 nan 0.000 0.456 94 W N -0.168 121.136 121.300 0.006 0.000 2.418 94 W HA -0.108 4.552 4.660 -0.001 0.000 0.292 94 W C 2.059 178.584 176.519 0.010 0.000 1.213 94 W CA 0.912 58.259 57.345 0.004 0.000 1.283 94 W CB -0.007 29.445 29.460 -0.013 0.000 1.119 94 W HN 0.226 nan 8.180 nan 0.000 0.542 95 L N 1.597 122.940 121.223 0.200 0.000 2.083 95 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 95 L C 2.446 179.336 176.870 0.033 0.000 1.083 95 L CA 2.428 57.338 54.840 0.116 0.000 0.752 95 L CB -1.558 40.584 42.059 0.138 0.000 0.899 95 L HN 0.058 nan 8.230 nan 0.000 0.433 96 K N -0.774 119.639 120.400 0.022 0.000 2.167 96 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 96 K C 2.049 178.617 176.600 -0.053 0.000 1.052 96 K CA 1.092 57.377 56.287 -0.004 0.000 0.956 96 K CB -0.568 31.939 32.500 0.011 0.000 0.735 96 K HN 0.183 nan 8.250 nan 0.000 0.451 97 L N 0.805 121.956 121.223 -0.121 0.000 2.083 97 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 97 L C 2.199 178.922 176.870 -0.245 0.000 1.083 97 L CA 0.839 55.546 54.840 -0.221 0.000 0.752 97 L CB -0.137 41.684 42.059 -0.397 0.000 0.899 97 L HN 0.111 nan 8.230 nan 0.000 0.433 98 V N -1.487 118.272 119.914 -0.257 0.000 2.323 98 V HA -0.222 3.897 4.120 -0.001 0.000 0.244 98 V C 2.194 178.262 176.094 -0.043 0.000 1.041 98 V CA 1.462 63.648 62.300 -0.190 0.000 1.025 98 V CB 0.103 31.827 31.823 -0.164 0.000 0.656 98 V HN 0.253 nan 8.190 nan 0.000 0.451 99 V N 0.139 120.062 119.914 0.015 0.000 2.626 99 V HA -0.198 3.921 4.120 -0.001 0.000 0.252 99 V C 2.088 178.271 176.094 0.148 0.000 1.067 99 V CA 2.184 64.556 62.300 0.121 0.000 1.081 99 V CB -0.362 31.503 31.823 0.070 0.000 0.686 99 V HN 0.579 nan 8.190 nan 0.000 0.468 100 D N -0.808 119.623 120.400 0.051 0.000 2.183 100 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 100 D C 2.069 178.387 176.300 0.029 0.000 0.969 100 D CA 1.121 55.148 54.000 0.044 0.000 0.842 100 D CB -0.076 40.724 40.800 0.002 0.000 0.957 100 D HN 0.479 nan 8.370 nan 0.000 0.484 101 Q N 1.025 120.818 119.800 -0.013 0.000 2.119 101 Q HA -0.090 4.249 4.340 -0.001 0.000 0.201 101 Q C 1.721 177.706 176.000 -0.025 0.000 0.972 101 Q CA 1.273 57.055 55.803 -0.035 0.000 0.847 101 Q CB -0.009 28.678 28.738 -0.084 0.000 0.903 101 Q HN 0.262 nan 8.270 nan 0.000 0.433 102 E N -0.126 120.074 120.200 -0.000 0.000 2.153 102 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 102 E C 1.290 177.801 176.600 -0.148 0.000 0.988 102 E CA 1.178 57.527 56.400 -0.085 0.000 0.811 102 E CB -0.022 29.657 29.700 -0.034 0.000 0.746 102 E HN 0.449 nan 8.360 nan 0.000 0.466 103 D N 0.418 120.888 120.400 0.117 0.000 2.103 103 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 103 D C 1.864 178.195 176.300 0.053 0.000 0.978 103 D CA 1.325 55.436 54.000 0.185 0.000 0.829 103 D CB -0.014 40.944 40.800 0.263 0.000 0.981 103 D HN 0.101 nan 8.370 nan 0.000 0.464 104 A N 0.096 122.933 122.820 0.028 0.000 2.015 104 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 104 A C 1.621 179.197 177.584 -0.013 0.000 1.163 104 A CA 1.386 53.428 52.037 0.008 0.000 0.646 104 A CB -0.253 18.749 19.000 0.004 0.000 0.806 104 A HN 0.158 nan 8.150 nan 0.000 0.448 105 D N -1.102 119.275 120.400 -0.038 0.000 2.340 105 D HA 0.228 4.867 4.640 -0.001 0.000 0.220 105 D C 1.170 177.424 176.300 -0.075 0.000 1.039 105 D CA 1.059 55.029 54.000 -0.049 0.000 0.866 105 D CB 0.117 40.885 40.800 -0.054 0.000 0.913 105 D HN 0.571 nan 8.370 nan 0.000 0.523 106 G N 1.718 110.462 108.800 -0.092 0.000 2.165 106 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.226 106 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.226 106 G C 0.941 175.740 174.900 -0.169 0.000 1.035 106 G CA -0.203 44.845 45.100 -0.088 0.000 0.744 106 G HN 0.303 nan 8.290 nan 0.000 0.501 107 R N -1.215 119.059 120.500 -0.377 0.000 2.300 107 R HA 0.289 4.628 4.340 -0.001 0.000 0.199 107 R C 0.132 176.070 176.300 -0.604 0.000 0.920 107 R CA 0.443 56.210 56.100 -0.554 0.000 1.046 107 R CB 0.222 30.056 30.300 -0.777 0.000 0.984 107 R HN 0.443 nan 8.270 nan 0.000 0.493 108 F N -1.112 118.843 119.950 0.007 0.000 2.482 108 F HA 0.373 4.899 4.527 -0.001 0.000 0.331 108 F C 0.985 176.788 175.800 0.006 0.000 1.115 108 F CA -0.965 57.039 58.000 0.007 0.000 0.955 108 F CB 1.649 40.653 39.000 0.005 0.000 1.136 108 F HN -0.170 nan 8.300 nan 0.000 0.452 109 A N 1.540 124.472 122.820 0.187 0.000 2.016 109 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 109 A C 0.833 178.474 177.584 0.096 0.000 1.162 109 A CA 1.274 53.374 52.037 0.105 0.000 0.662 109 A CB -0.433 18.612 19.000 0.075 0.000 0.812 109 A HN 0.707 nan 8.150 nan 0.000 0.450 110 T N -5.150 109.469 114.554 0.109 0.000 2.903 110 T HA 0.535 4.884 4.350 -0.001 0.000 0.299 110 T C -2.690 172.029 174.700 0.032 0.000 1.093 110 T CA -1.574 60.560 62.100 0.057 0.000 1.002 110 T CB 1.781 70.669 68.868 0.033 0.000 1.127 110 T HN -0.136 nan 8.240 nan 0.000 0.488 111 P HA 0.059 nan 4.420 nan 0.000 0.230 111 P C 0.884 178.135 177.300 -0.081 0.000 1.158 111 P CA 0.671 63.747 63.100 -0.040 0.000 0.769 111 P CB 0.144 31.832 31.700 -0.021 0.000 0.807 112 E N -0.196 119.970 120.200 -0.058 0.000 2.107 112 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 112 E C 2.115 178.653 176.600 -0.103 0.000 0.982 112 E CA 1.251 57.611 56.400 -0.065 0.000 0.809 112 E CB -0.763 28.918 29.700 -0.033 0.000 0.756 112 E HN 0.144 nan 8.360 nan 0.000 0.459 113 A N 1.057 123.817 122.820 -0.100 0.000 2.014 113 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 113 A C 2.000 179.292 177.584 -0.487 0.000 1.163 113 A CA 1.073 53.035 52.037 -0.124 0.000 0.652 113 A CB -0.263 18.776 19.000 0.065 0.000 0.808 113 A HN 0.036 nan 8.150 nan 0.000 0.449 114 K N -0.079 119.885 120.400 -0.726 0.000 2.057 114 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 114 K C 2.123 178.391 176.600 -0.554 0.000 1.049 114 K CA 1.263 56.887 56.287 -1.104 0.000 0.931 114 K CB -0.269 31.872 32.500 -0.598 0.000 0.714 114 K HN 0.392 nan 8.250 nan 0.000 0.440 115 A N 0.702 123.340 122.820 -0.303 0.000 1.968 115 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 115 A C 2.170 179.674 177.584 -0.132 0.000 1.169 115 A CA 1.596 53.532 52.037 -0.169 0.000 0.638 115 A CB -0.426 18.509 19.000 -0.108 0.000 0.812 115 A HN 0.431 nan 8.150 nan 0.000 0.446 116 A N -0.461 122.274 122.820 -0.142 0.000 2.119 116 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 116 A C 1.950 179.504 177.584 -0.050 0.000 1.152 116 A CA 1.299 53.290 52.037 -0.077 0.000 0.708 116 A CB -0.473 18.494 19.000 -0.055 0.000 0.805 116 A HN 0.601 nan 8.150 nan 0.000 0.460 117 N N -0.286 118.347 118.700 -0.111 0.000 2.336 117 N HA -0.127 4.612 4.740 -0.001 0.000 0.177 117 N C 1.338 176.856 175.510 0.012 0.000 1.018 117 N CA 1.291 54.330 53.050 -0.019 0.000 0.878 117 N CB 0.007 38.491 38.487 -0.005 0.000 0.997 117 N HN 0.409 nan 8.380 nan 0.000 0.433 118 D N 0.897 121.266 120.400 -0.052 0.000 2.144 118 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 118 D C 1.980 178.309 176.300 0.048 0.000 0.984 118 D CA 1.164 55.166 54.000 0.003 0.000 0.834 118 D CB 0.130 40.908 40.800 -0.036 0.000 0.955 118 D HN 0.142 nan 8.370 nan 0.000 0.465 119 K N -0.782 119.637 120.400 0.031 0.000 2.057 119 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 119 K C 2.124 178.807 176.600 0.139 0.000 1.050 119 K CA 1.146 57.471 56.287 0.064 0.000 0.935 119 K CB -0.276 32.234 32.500 0.017 0.000 0.715 119 K HN 0.207 nan 8.250 nan 0.000 0.439 120 G N 0.579 109.461 108.800 0.136 0.000 2.471 120 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 120 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 120 G C 1.466 176.579 174.900 0.356 0.000 1.125 120 G CA 0.478 45.719 45.100 0.236 0.000 0.775 120 G HN 0.251 nan 8.290 nan 0.000 0.548 121 R N -0.043 120.608 120.500 0.251 0.000 2.080 121 R HA 0.145 4.485 4.340 -0.001 0.000 0.222 121 R C 2.348 178.824 176.300 0.294 0.000 1.107 121 R CA 1.130 57.389 56.100 0.266 0.000 0.980 121 R CB -0.165 30.248 30.300 0.188 0.000 0.879 121 R HN 0.175 nan 8.270 nan 0.000 0.439 122 K N -0.368 120.170 120.400 0.229 0.000 2.148 122 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 122 K C 1.587 178.288 176.600 0.168 0.000 1.050 122 K CA 1.138 57.529 56.287 0.173 0.000 0.942 122 K CB -0.295 32.281 32.500 0.127 0.000 0.724 122 K HN 0.125 nan 8.250 nan 0.000 0.446 123 F N -0.227 119.767 119.950 0.075 0.000 2.102 123 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 123 F C 1.443 177.160 175.800 -0.138 0.000 1.105 123 F CA 1.503 59.485 58.000 -0.029 0.000 1.239 123 F CB -0.236 38.757 39.000 -0.012 0.000 0.991 123 F HN -0.024 nan 8.300 nan 0.000 0.474 124 F N -0.009 119.896 119.950 -0.075 0.000 2.234 124 F HA 0.046 4.572 4.527 -0.001 0.000 0.296 124 F C 2.514 178.099 175.800 -0.357 0.000 1.089 124 F CA 1.098 58.960 58.000 -0.231 0.000 1.343 124 F CB -1.185 37.819 39.000 0.007 0.000 1.040 124 F HN 0.030 nan 8.300 nan 0.000 0.498 125 A N -0.277 122.536 122.820 -0.011 0.000 1.930 125 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 125 A C 1.881 179.392 177.584 -0.123 0.000 1.175 125 A CA 1.965 53.968 52.037 -0.057 0.000 0.627 125 A CB -0.665 18.433 19.000 0.163 0.000 0.815 125 A HN 0.231 nan 8.150 nan 0.000 0.443 126 D N -0.956 119.353 120.400 -0.152 0.000 2.183 126 D HA -0.081 4.558 4.640 -0.001 0.000 0.203 126 D C 1.853 177.963 176.300 -0.317 0.000 0.969 126 D CA 0.996 54.886 54.000 -0.183 0.000 0.842 126 D CB -0.306 40.408 40.800 -0.143 0.000 0.957 126 D HN 0.475 nan 8.370 nan 0.000 0.484 127 M N -0.110 119.185 119.600 -0.508 0.000 2.202 127 M HA -0.191 4.288 4.480 -0.001 0.000 0.262 127 M C 1.736 177.670 176.300 -0.609 0.000 1.063 127 M CA 1.455 56.361 55.300 -0.657 0.000 1.097 127 M CB 0.086 32.117 32.600 -0.949 0.000 1.382 127 M HN 0.069 nan 8.290 nan 0.000 0.413 128 H N -0.365 118.428 119.070 -0.463 0.000 2.497 128 H HA 0.018 4.574 4.556 -0.001 0.000 0.282 128 H C 2.017 177.203 175.328 -0.237 0.000 1.003 128 H CA 1.480 57.291 56.048 -0.396 0.000 1.307 128 H CB 0.081 29.488 29.762 -0.591 0.000 1.437 128 H HN 0.554 nan 8.280 nan 0.000 0.544 129 R N 0.544 120.978 120.500 -0.110 0.000 2.105 129 R HA 0.088 4.427 4.340 -0.001 0.000 0.214 129 R C 1.771 177.954 176.300 -0.195 0.000 1.091 129 R CA 0.480 56.535 56.100 -0.076 0.000 1.007 129 R CB 0.061 30.351 30.300 -0.017 0.000 0.912 129 R HN 0.041 nan 8.270 nan 0.000 0.450 130 K N 0.232 120.468 120.400 -0.273 0.000 2.202 130 K HA 0.055 4.374 4.320 -0.001 0.000 0.201 130 K C 0.969 177.227 176.600 -0.570 0.000 1.051 130 K CA 1.069 57.166 56.287 -0.317 0.000 0.977 130 K CB 0.274 32.660 32.500 -0.190 0.000 0.792 130 K HN 0.183 nan 8.250 nan 0.000 0.469 131 D N 0.595 120.691 120.400 -0.506 0.000 2.414 131 D HA 0.032 4.671 4.640 -0.001 0.000 0.237 131 D C 1.836 177.879 176.300 -0.429 0.000 0.975 131 D CA 0.762 54.505 54.000 -0.428 0.000 0.917 131 D CB 0.132 40.725 40.800 -0.345 0.000 1.061 131 D HN 0.017 nan 8.370 nan 0.000 0.480 132 L N 0.070 121.061 121.223 -0.387 0.000 2.529 132 L HA 0.113 4.453 4.340 -0.001 0.000 0.223 132 L C 0.034 176.865 176.870 -0.066 0.000 1.113 132 L CA 0.122 54.833 54.840 -0.216 0.000 0.861 132 L CB -0.227 41.685 42.059 -0.245 0.000 1.012 132 L HN 0.142 nan 8.230 nan 0.000 0.461 133 H N 0.816 119.858 119.070 -0.046 0.000 2.820 133 H HA -0.162 4.393 4.556 -0.001 0.000 0.295 133 H C 0.081 175.424 175.328 0.024 0.000 1.187 133 H CA 1.077 57.118 56.048 -0.012 0.000 1.144 133 H CB -1.428 28.324 29.762 -0.018 0.000 1.354 133 H HN 0.668 nan 8.280 nan 0.000 0.395 134 D N -0.212 120.266 120.400 0.130 0.000 2.673 134 D HA -0.007 4.632 4.640 -0.001 0.000 0.278 134 D C 1.058 177.470 176.300 0.187 0.000 1.393 134 D CA 0.276 54.369 54.000 0.155 0.000 0.805 134 D CB -0.077 40.821 40.800 0.163 0.000 1.110 134 D HN 0.369 nan 8.370 nan 0.000 0.476 135 D N 1.198 121.698 120.400 0.166 0.000 2.144 135 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 135 D C 1.691 178.111 176.300 0.200 0.000 0.984 135 D CA 1.103 55.229 54.000 0.211 0.000 0.834 135 D CB -0.179 40.715 40.800 0.157 0.000 0.955 135 D HN 0.249 nan 8.370 nan 0.000 0.465 136 A N 1.762 124.655 122.820 0.121 0.000 1.898 136 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 136 A C 2.202 179.832 177.584 0.077 0.000 1.181 136 A CA 1.614 53.695 52.037 0.074 0.000 0.620 136 A CB -0.319 18.712 19.000 0.051 0.000 0.819 136 A HN 0.329 nan 8.150 nan 0.000 0.442 137 E N -1.451 118.808 120.200 0.099 0.000 2.230 137 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 137 E C 1.819 178.484 176.600 0.109 0.000 0.987 137 E CA 0.910 57.361 56.400 0.084 0.000 0.841 137 E CB -0.666 29.077 29.700 0.070 0.000 0.783 137 E HN 0.810 nan 8.360 nan 0.000 0.481 138 W N 2.215 123.464 121.300 -0.085 0.000 2.335 138 W HA -0.085 4.574 4.660 -0.001 0.000 0.311 138 W C 2.169 178.617 176.519 -0.118 0.000 1.213 138 W CA 1.885 59.116 57.345 -0.191 0.000 1.274 138 W CB -0.259 28.881 29.460 -0.534 0.000 1.148 138 W HN -0.084 nan 8.180 nan 0.000 0.498 139 M N 0.013 119.513 119.600 -0.168 0.000 2.200 139 M HA -0.076 4.403 4.480 -0.001 0.000 0.265 139 M C 2.304 178.527 176.300 -0.129 0.000 1.066 139 M CA 1.645 56.748 55.300 -0.328 0.000 1.127 139 M CB -0.823 31.654 32.600 -0.205 0.000 1.379 139 M HN 0.124 nan 8.290 nan 0.000 0.420 140 A N 0.666 123.483 122.820 -0.006 0.000 1.972 140 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 140 A C 2.086 179.768 177.584 0.163 0.000 1.169 140 A CA 1.565 53.668 52.037 0.110 0.000 0.635 140 A CB -0.451 18.614 19.000 0.108 0.000 0.810 140 A HN 0.402 nan 8.150 nan 0.000 0.446 141 K N -0.560 119.867 120.400 0.045 0.000 2.097 141 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 141 K C 2.188 178.838 176.600 0.083 0.000 1.049 141 K CA 1.415 57.730 56.287 0.047 0.000 0.933 141 K CB -0.082 32.427 32.500 0.014 0.000 0.717 141 K HN 0.429 nan 8.250 nan 0.000 0.442 142 Q N 0.140 119.930 119.800 -0.017 0.000 2.172 142 Q HA -0.067 4.272 4.340 -0.001 0.000 0.200 142 Q C 2.207 178.401 176.000 0.323 0.000 0.964 142 Q CA 0.977 56.808 55.803 0.047 0.000 0.855 142 Q CB -0.226 28.386 28.738 -0.210 0.000 0.918 142 Q HN 0.153 nan 8.270 nan 0.000 0.444 143 V N -0.012 120.094 119.914 0.321 0.000 2.453 143 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 143 V C 1.836 178.011 176.094 0.136 0.000 1.048 143 V CA 1.299 63.821 62.300 0.370 0.000 1.049 143 V CB -0.699 31.309 31.823 0.307 0.000 0.672 143 V HN 0.204 nan 8.190 nan 0.000 0.457 144 Y N -0.310 120.010 120.300 0.034 0.000 2.293 144 Y HA -0.151 4.398 4.550 -0.001 0.000 0.291 144 Y C 2.236 178.116 175.900 -0.034 0.000 1.137 144 Y CA 1.520 59.594 58.100 -0.043 0.000 1.202 144 Y CB -0.193 38.258 38.460 -0.015 0.000 0.990 144 Y HN 0.148 nan 8.280 nan 0.000 0.537 145 L N 0.013 121.345 121.223 0.183 0.000 2.083 145 L HA -0.272 4.067 4.340 -0.001 0.000 0.209 145 L C 2.398 179.325 176.870 0.094 0.000 1.083 145 L CA 1.523 56.445 54.840 0.137 0.000 0.752 145 L CB -0.459 41.698 42.059 0.163 0.000 0.899 145 L HN 0.231 nan 8.230 nan 0.000 0.433 146 N N -0.256 118.502 118.700 0.097 0.000 2.104 146 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 146 N C 1.747 177.207 175.510 -0.083 0.000 1.024 146 N CA 1.925 54.977 53.050 0.004 0.000 0.853 146 N CB -0.121 38.324 38.487 -0.069 0.000 1.008 146 N HN 0.255 nan 8.380 nan 0.000 0.424 147 V N 0.686 120.369 119.914 -0.386 0.000 2.343 147 V HA -0.162 3.958 4.120 -0.001 0.000 0.247 147 V C 2.536 178.529 176.094 -0.168 0.000 1.051 147 V CA 1.967 63.901 62.300 -0.611 0.000 1.036 147 V CB -1.311 29.995 31.823 -0.862 0.000 0.654 147 V HN 0.404 nan 8.190 nan 0.000 0.451 148 G N -0.007 108.743 108.800 -0.083 0.000 2.446 148 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.217 148 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.217 148 G C 1.423 176.332 174.900 0.014 0.000 1.168 148 G CA 1.278 46.372 45.100 -0.010 0.000 0.771 148 G HN 0.585 nan 8.290 nan 0.000 0.551 149 N N -0.376 118.347 118.700 0.039 0.000 2.069 149 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 149 N C 1.877 177.430 175.510 0.072 0.000 1.031 149 N CA 1.477 54.560 53.050 0.055 0.000 0.852 149 N CB -0.356 38.176 38.487 0.075 0.000 1.018 149 N HN 0.237 nan 8.380 nan 0.000 0.423 150 F N 0.835 120.751 119.950 -0.056 0.000 2.102 150 F HA -0.019 4.507 4.527 -0.001 0.000 0.298 150 F C 1.837 177.610 175.800 -0.046 0.000 1.105 150 F CA 1.201 59.180 58.000 -0.035 0.000 1.239 150 F CB -0.357 38.690 39.000 0.078 0.000 0.991 150 F HN 0.084 nan 8.300 nan 0.000 0.474 151 L N -0.553 120.646 121.223 -0.039 0.000 2.046 151 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 151 L C 2.574 179.344 176.870 -0.167 0.000 1.077 151 L CA 0.974 55.739 54.840 -0.126 0.000 0.747 151 L CB -0.705 41.330 42.059 -0.041 0.000 0.896 151 L HN 0.243 nan 8.230 nan 0.000 0.432 152 L N -0.437 120.717 121.223 -0.116 0.000 2.109 152 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 152 L C 2.439 179.223 176.870 -0.143 0.000 1.086 152 L CA 1.496 56.271 54.840 -0.108 0.000 0.760 152 L CB -0.738 41.283 42.059 -0.063 0.000 0.910 152 L HN 0.309 nan 8.230 nan 0.000 0.437 153 G N -0.183 108.515 108.800 -0.170 0.000 2.433 153 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.216 153 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.216 153 G C 1.591 176.330 174.900 -0.268 0.000 1.186 153 G CA 1.301 46.285 45.100 -0.194 0.000 0.779 153 G HN 0.407 nan 8.290 nan 0.000 0.543 154 V N -0.962 118.696 119.914 -0.426 0.000 2.515 154 V HA 0.160 4.279 4.120 -0.001 0.000 0.250 154 V C 2.905 178.839 176.094 -0.266 0.000 1.058 154 V CA 1.770 63.824 62.300 -0.411 0.000 1.064 154 V CB -0.925 30.538 31.823 -0.601 0.000 0.675 154 V HN 0.408 nan 8.190 nan 0.000 0.461 155 A N 0.864 123.544 122.820 -0.232 0.000 1.933 155 A HA 0.108 4.428 4.320 -0.001 0.000 0.218 155 A C 2.415 179.910 177.584 -0.147 0.000 1.175 155 A CA 2.186 54.113 52.037 -0.184 0.000 0.628 155 A CB -0.953 17.944 19.000 -0.170 0.000 0.814 155 A HN 0.996 nan 8.150 nan 0.000 0.444 156 A N -0.808 121.929 122.820 -0.137 0.000 2.119 156 A HA 0.255 4.574 4.320 -0.001 0.000 0.216 156 A C 1.864 179.389 177.584 -0.097 0.000 1.152 156 A CA 0.714 52.689 52.037 -0.104 0.000 0.708 156 A CB -0.395 18.550 19.000 -0.092 0.000 0.805 156 A HN 0.442 nan 8.150 nan 0.000 0.460 157 L N -1.243 119.908 121.223 -0.121 0.000 2.552 157 L HA 0.119 4.459 4.340 -0.001 0.000 0.227 157 L C 1.675 178.498 176.870 -0.080 0.000 1.146 157 L CA 0.685 55.462 54.840 -0.105 0.000 0.858 157 L CB -0.163 41.815 42.059 -0.135 0.000 0.969 157 L HN 0.575 nan 8.230 nan 0.000 0.451 158 G N 0.185 108.935 108.800 -0.083 0.000 2.141 158 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.231 158 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.231 158 G C 0.019 174.880 174.900 -0.065 0.000 0.984 158 G CA -0.304 44.770 45.100 -0.043 0.000 0.660 158 G HN 0.202 nan 8.290 nan 0.000 0.525 159 L N 0.697 121.828 121.223 -0.153 0.000 2.331 159 L HA 0.569 4.908 4.340 -0.001 0.000 0.275 159 L C -0.300 176.462 176.870 -0.180 0.000 1.022 159 L CA -1.183 53.508 54.840 -0.249 0.000 0.812 159 L CB 1.209 43.111 42.059 -0.262 0.000 1.257 159 L HN -0.030 nan 8.230 nan 0.000 0.435 160 D N 1.476 121.799 120.400 -0.129 0.000 2.210 160 D HA 0.625 5.264 4.640 -0.001 0.000 0.249 160 D C -0.488 175.881 176.300 0.115 0.000 1.062 160 D CA 0.001 53.983 54.000 -0.030 0.000 0.891 160 D CB 2.285 43.093 40.800 0.013 0.000 1.186 160 D HN 0.597 nan 8.370 nan 0.000 0.432 161 A N 1.104 123.979 122.820 0.092 0.000 2.556 161 A HA 0.632 4.951 4.320 -0.001 0.000 0.294 161 A C -1.455 176.259 177.584 0.216 0.000 1.091 161 A CA -0.727 51.432 52.037 0.203 0.000 0.704 161 A CB 2.148 21.180 19.000 0.053 0.000 1.300 161 A HN 0.333 nan 8.150 nan 0.000 0.406 162 V N 2.415 122.507 119.914 0.297 0.000 2.569 162 V HA 0.689 4.808 4.120 -0.001 0.000 0.301 162 V C -2.802 173.384 176.094 0.154 0.000 1.044 162 V CA -2.032 60.394 62.300 0.210 0.000 0.874 162 V CB 2.544 34.529 31.823 0.270 0.000 1.002 162 V HN 0.779 nan 8.190 nan 0.000 0.424 163 P HA 0.516 nan 4.420 nan 0.000 0.285 163 P C -0.987 176.352 177.300 0.067 0.000 1.259 163 P CA -0.148 62.983 63.100 0.051 0.000 0.794 163 P CB 1.048 32.751 31.700 0.005 0.000 0.940 164 I N 2.525 123.122 120.570 0.044 0.000 2.439 164 I HA 0.246 4.415 4.170 -0.001 0.000 0.285 164 I C 1.120 177.336 176.117 0.165 0.000 1.021 164 I CA -0.239 61.112 61.300 0.084 0.000 1.091 164 I CB 2.195 40.222 38.000 0.046 0.000 1.242 164 I HN 0.308 nan 8.210 nan 0.000 0.439 165 E N 3.588 123.903 120.200 0.193 0.000 2.400 165 E HA 0.083 4.433 4.350 -0.001 0.000 0.195 165 E C 1.399 178.034 176.600 0.059 0.000 1.012 165 E CA -0.126 56.410 56.400 0.226 0.000 0.875 165 E CB 0.481 30.273 29.700 0.154 0.000 0.859 165 E HN 0.791 nan 8.360 nan 0.000 0.498 166 G N 1.712 110.504 108.800 -0.012 0.000 3.102 166 G HA2 0.280 4.239 3.960 -0.001 0.000 0.264 166 G HA3 0.280 4.239 3.960 -0.001 0.000 0.264 166 G C -0.470 174.044 174.900 -0.644 0.000 0.788 166 G CA -0.045 44.770 45.100 -0.475 0.000 2.029 166 G HN 0.097 nan 8.290 nan 0.000 0.608 167 F N -1.346 118.103 119.950 -0.836 0.000 2.685 167 F HA 0.600 5.126 4.527 -0.001 0.000 0.315 167 F C -1.182 174.453 175.800 -0.275 0.000 1.126 167 F CA -2.519 55.194 58.000 -0.477 0.000 0.950 167 F CB 1.407 40.299 39.000 -0.179 0.000 1.360 167 F HN -0.020 nan 8.300 nan 0.000 0.469 168 D N 1.393 121.751 120.400 -0.070 0.000 2.380 168 D HA 0.414 5.053 4.640 -0.001 0.000 0.230 168 D C 0.825 177.052 176.300 -0.122 0.000 1.154 168 D CA 0.235 54.192 54.000 -0.072 0.000 0.859 168 D CB 1.940 42.808 40.800 0.113 0.000 1.045 168 D HN 0.836 nan 8.370 nan 0.000 0.495 169 A N 3.671 126.280 122.820 -0.352 0.000 1.969 169 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 169 A C 2.021 179.620 177.584 0.025 0.000 1.169 169 A CA 1.535 53.464 52.037 -0.179 0.000 0.635 169 A CB -0.130 18.719 19.000 -0.251 0.000 0.810 169 A HN 0.611 nan 8.150 nan 0.000 0.445 170 A N -0.164 122.659 122.820 0.005 0.000 1.968 170 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 170 A C 2.056 179.678 177.584 0.063 0.000 1.169 170 A CA 1.318 53.376 52.037 0.036 0.000 0.638 170 A CB -0.467 18.544 19.000 0.019 0.000 0.812 170 A HN 0.491 nan 8.150 nan 0.000 0.446 171 I N -0.661 119.955 120.570 0.078 0.000 2.233 171 I HA -0.153 4.016 4.170 -0.001 0.000 0.243 171 I C 2.407 178.603 176.117 0.131 0.000 1.093 171 I CA 0.563 61.916 61.300 0.089 0.000 1.380 171 I CB -0.207 37.848 38.000 0.091 0.000 1.067 171 I HN 0.254 nan 8.210 nan 0.000 0.413 172 L N 0.908 122.258 121.223 0.212 0.000 2.042 172 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 172 L C 2.016 179.062 176.870 0.293 0.000 1.076 172 L CA 2.209 57.231 54.840 0.305 0.000 0.749 172 L CB -1.064 41.244 42.059 0.415 0.000 0.893 172 L HN 0.254 nan 8.230 nan 0.000 0.432 173 D N -0.134 120.392 120.400 0.211 0.000 2.123 173 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 173 D C 2.176 178.556 176.300 0.133 0.000 0.992 173 D CA 1.533 55.632 54.000 0.166 0.000 0.833 173 D CB 0.090 40.958 40.800 0.113 0.000 0.954 173 D HN 0.407 nan 8.370 nan 0.000 0.455 174 A N 0.355 123.232 122.820 0.095 0.000 1.929 174 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 174 A C 2.093 179.687 177.584 0.017 0.000 1.176 174 A CA 1.505 53.572 52.037 0.050 0.000 0.628 174 A CB -0.421 18.598 19.000 0.031 0.000 0.816 174 A HN 0.123 nan 8.150 nan 0.000 0.444 175 E N -0.714 119.487 120.200 0.002 0.000 2.110 175 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 175 E C 0.817 177.217 176.600 -0.334 0.000 0.988 175 E CA 1.371 57.664 56.400 -0.178 0.000 0.804 175 E CB -0.309 29.259 29.700 -0.220 0.000 0.745 175 E HN 0.584 nan 8.360 nan 0.000 0.458 176 F N -1.157 118.801 119.950 0.015 0.000 2.661 176 F HA 0.371 4.898 4.527 -0.001 0.000 0.306 176 F C 1.281 177.082 175.800 0.003 0.000 1.094 176 F CA 0.296 58.299 58.000 0.005 0.000 1.254 176 F CB 1.112 40.112 39.000 0.001 0.000 1.040 176 F HN 0.138 nan 8.300 nan 0.000 0.562 177 G N 1.020 109.901 108.800 0.135 0.000 2.198 177 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.257 177 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.257 177 G C 0.950 175.903 174.900 0.089 0.000 1.042 177 G CA 0.443 45.594 45.100 0.084 0.000 0.791 177 G HN 0.444 nan 8.290 nan 0.000 0.502 178 L N -0.941 120.350 121.223 0.114 0.000 2.240 178 L HA 0.117 4.456 4.340 -0.001 0.000 0.211 178 L C 2.802 179.722 176.870 0.083 0.000 1.106 178 L CA 1.527 56.437 54.840 0.117 0.000 0.793 178 L CB -0.260 41.880 42.059 0.136 0.000 0.927 178 L HN 0.352 nan 8.230 nan 0.000 0.446 179 K N 0.679 121.111 120.400 0.053 0.000 2.057 179 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 179 K C 1.774 178.368 176.600 -0.011 0.000 1.049 179 K CA 1.632 57.928 56.287 0.016 0.000 0.931 179 K CB 0.193 32.704 32.500 0.018 0.000 0.714 179 K HN 0.269 nan 8.250 nan 0.000 0.440 180 E N 0.066 120.268 120.200 0.002 0.000 2.299 180 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 180 E C 1.456 178.047 176.600 -0.016 0.000 0.998 180 E CA 0.750 57.145 56.400 -0.008 0.000 0.851 180 E CB 0.198 29.901 29.700 0.005 0.000 0.795 180 E HN 0.169 nan 8.360 nan 0.000 0.492 181 K N -0.380 120.022 120.400 0.004 0.000 2.366 181 K HA 0.079 4.398 4.320 -0.001 0.000 0.198 181 K C 0.748 177.258 176.600 -0.150 0.000 1.044 181 K CA 0.627 56.924 56.287 0.017 0.000 0.973 181 K CB 0.292 32.865 32.500 0.122 0.000 0.767 181 K HN 0.249 nan 8.250 nan 0.000 0.475 182 G N 0.389 109.059 108.800 -0.216 0.000 2.140 182 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.211 182 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.211 182 G C -0.650 173.831 174.900 -0.699 0.000 1.013 182 G CA -0.383 44.455 45.100 -0.437 0.000 0.705 182 G HN 0.202 nan 8.290 nan 0.000 0.508 183 Y N -0.659 119.570 120.300 -0.118 0.000 2.576 183 Y HA 0.760 5.309 4.550 -0.001 0.000 0.346 183 Y C 0.517 176.388 175.900 -0.049 0.000 1.018 183 Y CA -0.708 57.325 58.100 -0.112 0.000 1.050 183 Y CB 2.326 40.696 38.460 -0.149 0.000 1.280 183 Y HN 0.129 nan 8.280 nan 0.000 0.474 184 T N 0.385 115.030 114.554 0.152 0.000 2.916 184 T HA 0.331 4.680 4.350 -0.001 0.000 0.298 184 T C -0.737 174.053 174.700 0.149 0.000 1.031 184 T CA -0.933 61.240 62.100 0.121 0.000 0.993 184 T CB 1.596 70.511 68.868 0.079 0.000 1.045 184 T HN 0.475 nan 8.240 nan 0.000 0.454 185 S N 2.048 117.855 115.700 0.178 0.000 2.528 185 S HA 0.430 4.899 4.470 -0.001 0.000 0.277 185 S C 0.787 175.597 174.600 0.350 0.000 1.297 185 S CA -0.564 57.791 58.200 0.259 0.000 1.052 185 S CB 0.222 63.640 63.200 0.364 0.000 0.917 185 S HN 0.557 nan 8.310 nan 0.000 0.492 186 L N 3.045 124.490 121.223 0.370 0.000 2.638 186 L HA 0.378 4.717 4.340 -0.001 0.000 0.195 186 L C -0.655 176.453 176.870 0.397 0.000 1.065 186 L CA 0.149 55.197 54.840 0.348 0.000 0.859 186 L CB 0.263 42.470 42.059 0.246 0.000 1.269 186 L HN 0.369 nan 8.230 nan 0.000 0.484 187 V N 0.533 120.544 119.914 0.162 0.000 2.709 187 V HA 0.435 4.554 4.120 -0.001 0.000 0.308 187 V C -0.569 175.450 176.094 -0.125 0.000 1.062 187 V CA -0.727 61.568 62.300 -0.009 0.000 0.901 187 V CB 2.523 34.150 31.823 -0.326 0.000 1.003 187 V HN -0.175 nan 8.190 nan 0.000 0.425 188 V N 4.453 124.173 119.914 -0.324 0.000 2.398 188 V HA 0.511 4.631 4.120 -0.001 0.000 0.286 188 V C -0.343 175.691 176.094 -0.100 0.000 1.026 188 V CA -0.488 61.615 62.300 -0.328 0.000 0.868 188 V CB 1.878 33.331 31.823 -0.618 0.000 0.982 188 V HN 0.646 nan 8.190 nan 0.000 0.443 189 V N 7.305 127.224 119.914 0.009 0.000 2.340 189 V HA 0.332 4.451 4.120 -0.001 0.000 0.277 189 V C -2.548 173.585 176.094 0.065 0.000 1.017 189 V CA -1.890 60.476 62.300 0.110 0.000 0.820 189 V CB 1.585 33.598 31.823 0.316 0.000 1.028 189 V HN 0.710 nan 8.190 nan 0.000 0.436 190 P HA 0.208 nan 4.420 nan 0.000 0.271 190 P C -0.596 176.632 177.300 -0.120 0.000 1.226 190 P CA 0.210 63.196 63.100 -0.190 0.000 0.765 190 P CB 0.919 32.376 31.700 -0.405 0.000 0.835 191 V N 3.561 123.407 119.914 -0.114 0.000 2.495 191 V HA 0.893 5.012 4.120 -0.001 0.000 0.298 191 V C 0.726 176.798 176.094 -0.036 0.000 1.031 191 V CA 0.080 62.384 62.300 0.007 0.000 0.871 191 V CB 1.368 33.217 31.823 0.043 0.000 0.988 191 V HN 0.875 nan 8.190 nan 0.000 0.432 192 G N 3.079 111.962 108.800 0.139 0.000 2.485 192 G HA2 0.337 4.297 3.960 -0.001 0.000 0.182 192 G HA3 0.337 4.297 3.960 -0.001 0.000 0.182 192 G C -1.424 173.491 174.900 0.026 0.000 1.172 192 G CA -0.554 44.627 45.100 0.135 0.000 0.996 192 G HN 0.591 nan 8.290 nan 0.000 0.496 193 H N 0.698 119.979 119.070 0.352 0.000 2.690 193 H HA 0.381 4.936 4.556 -0.001 0.000 0.368 193 H C -0.405 175.033 175.328 0.183 0.000 1.150 193 H CA -0.444 55.733 56.048 0.215 0.000 1.174 193 H CB 1.715 31.528 29.762 0.084 0.000 1.684 193 H HN 0.769 nan 8.280 nan 0.000 0.538 194 H N 0.578 119.689 119.070 0.069 0.000 2.707 194 H HA 0.155 4.710 4.556 -0.002 0.000 0.359 194 H C -0.133 175.211 175.328 0.028 0.000 1.113 194 H CA -0.494 55.506 56.048 -0.081 0.000 1.422 194 H CB 0.559 30.242 29.762 -0.131 0.000 1.443 194 H HN 0.527 nan 8.280 nan 0.000 0.591 195 S N 1.062 116.782 115.700 0.032 0.000 2.614 195 S HA 0.112 4.581 4.470 -0.001 0.000 0.265 195 S C 1.503 176.102 174.600 -0.002 0.000 1.303 195 S CA -0.292 57.912 58.200 0.007 0.000 1.000 195 S CB 0.896 64.133 63.200 0.062 0.000 0.935 195 S HN 0.673 nan 8.310 nan 0.000 0.551 196 V N -1.540 118.369 119.914 -0.009 0.000 3.541 196 V HA 0.087 4.207 4.120 -0.001 0.000 0.272 196 V C 1.034 177.158 176.094 0.051 0.000 1.215 196 V CA 1.035 63.340 62.300 0.008 0.000 1.176 196 V CB -2.136 29.683 31.823 -0.007 0.000 0.854 196 V HN 0.981 nan 8.190 nan 0.000 0.496 197 E N -0.381 119.858 120.200 0.066 0.000 2.624 197 E HA 0.257 4.606 4.350 -0.001 0.000 0.210 197 E C -0.094 176.567 176.600 0.102 0.000 0.997 197 E CA -0.430 56.016 56.400 0.076 0.000 0.999 197 E CB 0.172 29.905 29.700 0.055 0.000 1.040 197 E HN 0.449 nan 8.360 nan 0.000 0.469 198 D N 0.251 120.721 120.400 0.118 0.000 2.317 198 D HA 0.071 4.711 4.640 -0.001 0.000 0.252 198 D C -0.449 175.912 176.300 0.102 0.000 1.174 198 D CA -0.388 53.670 54.000 0.097 0.000 0.866 198 D CB 0.537 41.381 40.800 0.073 0.000 1.127 198 D HN 0.084 nan 8.370 nan 0.000 0.467 199 F N 3.382 123.295 119.950 -0.061 0.000 2.569 199 F HA 0.159 4.685 4.527 -0.001 0.000 0.295 199 F C 1.704 177.438 175.800 -0.110 0.000 1.115 199 F CA 0.420 58.380 58.000 -0.068 0.000 1.450 199 F CB -0.015 38.959 39.000 -0.043 0.000 1.107 199 F HN 0.375 nan 8.300 nan 0.000 0.563 200 N N -0.094 118.534 118.700 -0.120 0.000 2.457 200 N HA 0.009 4.748 4.740 -0.001 0.000 0.180 200 N C 1.796 177.051 175.510 -0.425 0.000 1.050 200 N CA 0.901 53.816 53.050 -0.226 0.000 0.906 200 N CB -0.045 38.374 38.487 -0.114 0.000 0.968 200 N HN 0.247 nan 8.380 nan 0.000 0.445 201 A N -0.745 121.739 122.820 -0.560 0.000 1.968 201 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 201 A C 1.995 179.241 177.584 -0.564 0.000 1.169 201 A CA 1.726 53.194 52.037 -0.949 0.000 0.638 201 A CB -0.677 17.803 19.000 -0.866 0.000 0.812 201 A HN 0.444 nan 8.150 nan 0.000 0.446 202 T N -3.288 111.035 114.554 -0.385 0.000 3.086 202 T HA 0.399 4.748 4.350 -0.001 0.000 0.250 202 T C 0.245 174.769 174.700 -0.294 0.000 1.074 202 T CA -0.276 61.657 62.100 -0.278 0.000 0.988 202 T CB -0.178 68.557 68.868 -0.221 0.000 0.988 202 T HN 0.032 nan 8.240 nan 0.000 0.530 203 L N 3.182 124.190 121.223 -0.359 0.000 2.349 203 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 203 L C -2.185 174.574 176.870 -0.185 0.000 1.115 203 L CA -2.225 52.426 54.840 -0.314 0.000 0.820 203 L CB 0.524 42.363 42.059 -0.366 0.000 1.135 203 L HN -0.000 nan 8.230 nan 0.000 0.445 204 P HA 0.109 nan 4.420 nan 0.000 0.269 204 P C -1.024 176.241 177.300 -0.057 0.000 1.215 204 P CA -0.376 62.677 63.100 -0.078 0.000 0.780 204 P CB 0.406 32.069 31.700 -0.061 0.000 0.898 205 K N 0.993 121.373 120.400 -0.034 0.000 2.237 205 K HA 0.377 4.696 4.320 -0.001 0.000 0.270 205 K C -0.223 176.368 176.600 -0.015 0.000 1.015 205 K CA -0.117 56.159 56.287 -0.018 0.000 0.949 205 K CB 0.298 32.794 32.500 -0.008 0.000 0.976 205 K HN 0.320 nan 8.250 nan 0.000 0.472 206 S N 3.151 118.846 115.700 -0.008 0.000 2.605 206 S HA 0.527 4.996 4.470 -0.001 0.000 0.308 206 S C -1.345 173.257 174.600 0.003 0.000 1.113 206 S CA -0.922 57.276 58.200 -0.003 0.000 1.049 206 S CB 0.526 63.725 63.200 -0.002 0.000 1.001 206 S HN 0.526 nan 8.310 nan 0.000 0.480 207 R N 2.882 123.383 120.500 0.003 0.000 2.808 207 R HA 0.482 4.821 4.340 -0.001 0.000 0.272 207 R C -0.851 175.453 176.300 0.006 0.000 0.995 207 R CA -0.859 55.244 56.100 0.006 0.000 0.917 207 R CB 0.934 31.238 30.300 0.006 0.000 1.217 207 R HN 0.630 nan 8.270 nan 0.000 0.471 208 L N 3.405 124.633 121.223 0.008 0.000 2.483 208 L HA 0.179 4.519 4.340 -0.001 0.000 0.276 208 L C -1.423 175.451 176.870 0.007 0.000 1.213 208 L CA -1.208 53.637 54.840 0.008 0.000 0.843 208 L CB -0.028 42.037 42.059 0.010 0.000 1.107 208 L HN 0.286 nan 8.230 nan 0.000 0.487 209 P HA 0.065 nan 4.420 nan 0.000 0.274 209 P C -0.318 176.986 177.300 0.007 0.000 1.237 209 P CA -0.426 62.677 63.100 0.005 0.000 0.793 209 P CB 0.700 32.403 31.700 0.005 0.000 0.977 210 Q N 0.909 120.713 119.800 0.006 0.000 2.291 210 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 210 Q C 1.627 177.632 176.000 0.008 0.000 0.976 210 Q CA 1.806 57.613 55.803 0.007 0.000 0.875 210 Q CB -0.501 28.241 28.738 0.007 0.000 0.927 210 Q HN 0.647 nan 8.270 nan 0.000 0.450 211 N N -0.359 118.345 118.700 0.007 0.000 2.459 211 N HA -0.116 4.623 4.740 -0.001 0.000 0.181 211 N C 1.318 176.832 175.510 0.008 0.000 1.046 211 N CA 0.719 53.773 53.050 0.007 0.000 0.904 211 N CB 0.072 38.562 38.487 0.006 0.000 0.964 211 N HN 0.105 nan 8.380 nan 0.000 0.444 212 I N 0.698 121.273 120.570 0.008 0.000 2.429 212 I HA -0.069 4.100 4.170 -0.001 0.000 0.247 212 I C 2.075 178.199 176.117 0.011 0.000 1.099 212 I CA 1.413 62.719 61.300 0.009 0.000 1.422 212 I CB -1.463 36.542 38.000 0.009 0.000 1.112 212 I HN 0.454 nan 8.210 nan 0.000 0.430 213 T N -1.774 112.786 114.554 0.011 0.000 3.044 213 T HA 0.234 4.583 4.350 -0.001 0.000 0.250 213 T C 0.536 175.244 174.700 0.014 0.000 1.081 213 T CA 0.064 62.172 62.100 0.013 0.000 1.040 213 T CB 0.067 68.943 68.868 0.013 0.000 0.962 213 T HN 0.071 nan 8.240 nan 0.000 0.506 214 L N 1.766 122.996 121.223 0.012 0.000 2.406 214 L HA 0.566 4.906 4.340 -0.001 0.000 0.272 214 L C -1.257 175.620 176.870 0.012 0.000 0.980 214 L CA -0.364 54.484 54.840 0.013 0.000 0.831 214 L CB 2.277 44.343 42.059 0.012 0.000 1.253 214 L HN -0.000 nan 8.230 nan 0.000 0.406 215 T N 3.089 117.651 114.554 0.013 0.000 2.771 215 T HA 0.392 4.741 4.350 -0.001 0.000 0.281 215 T C -0.671 174.036 174.700 0.013 0.000 0.982 215 T CA -0.515 61.593 62.100 0.012 0.000 0.978 215 T CB 1.221 70.097 68.868 0.013 0.000 0.930 215 T HN 0.494 nan 8.240 nan 0.000 0.447 216 E N 2.096 122.303 120.200 0.011 0.000 2.156 216 E HA 0.561 4.910 4.350 -0.001 0.000 0.279 216 E C -0.124 176.483 176.600 0.011 0.000 0.965 216 E CA -0.739 55.667 56.400 0.011 0.000 0.789 216 E CB 1.414 31.120 29.700 0.010 0.000 1.098 216 E HN 0.488 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.921 119.914 0.012 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 217 V CA 0.000 62.307 62.300 0.012 0.000 1.235 217 V CB 0.000 31.831 31.823 0.013 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556