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 3mcl_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL MKPGASVKIS cKATGYTFST SWIEWIKQRP GHGLEWIGEV DATA SEQUENCE LPGSGKSNHN ANFKGRATFT ADTASNTAYM QLSSLTSEDS AVYYcAREGS DATA SEQUENCE NNNALAYWGQ GTLVTVSAAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPKS CHHHHHH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.003 176.094 -0.152 0.000 1.182 2 V CA 0.000 62.128 62.300 -0.286 0.000 1.235 2 V CB 0.000 31.210 31.823 -1.022 0.000 1.184 3 Q N 4.270 124.052 119.800 -0.031 0.000 2.331 3 Q HA 0.767 5.013 4.340 -0.156 0.000 0.272 3 Q C -1.560 174.465 176.000 0.043 0.000 1.062 3 Q CA -0.680 55.135 55.803 0.020 0.000 0.806 3 Q CB 3.277 32.024 28.738 0.015 0.000 1.312 3 Q HN 0.667 nan 8.270 nan 0.000 0.431 4 L N 2.494 123.756 121.223 0.064 0.000 2.342 4 L HA 0.434 4.680 4.340 -0.156 0.000 0.276 4 L C -0.748 176.150 176.870 0.046 0.000 0.997 4 L CA -0.803 54.068 54.840 0.051 0.000 0.838 4 L CB 1.660 43.751 42.059 0.053 0.000 1.224 4 L HN 0.444 nan 8.230 nan 0.000 0.416 5 Q N 3.391 123.201 119.800 0.017 0.000 2.347 5 Q HA 0.355 4.601 4.340 -0.156 0.000 0.262 5 Q C -0.980 175.033 176.000 0.022 0.000 0.980 5 Q CA -0.203 55.613 55.803 0.022 0.000 0.867 5 Q CB 1.393 30.133 28.738 0.003 0.000 1.242 5 Q HN 0.491 nan 8.270 nan 0.000 0.453 6 Q N 1.236 121.067 119.800 0.052 0.000 2.221 6 Q HA 0.518 4.764 4.340 -0.156 0.000 0.242 6 Q C -0.143 175.894 176.000 0.062 0.000 0.940 6 Q CA -0.668 55.179 55.803 0.073 0.000 0.896 6 Q CB 1.306 30.111 28.738 0.112 0.000 1.226 6 Q HN 0.851 nan 8.270 nan 0.000 0.463 7 S N -0.182 115.562 115.700 0.074 0.000 2.608 7 S HA 0.431 4.807 4.470 -0.156 0.000 0.261 7 S C 0.480 175.108 174.600 0.047 0.000 1.314 7 S CA -0.588 57.646 58.200 0.057 0.000 0.992 7 S CB 0.591 63.832 63.200 0.067 0.000 0.935 7 S HN 0.703 nan 8.310 nan 0.000 0.564 8 G N 0.330 109.145 108.800 0.025 0.000 2.621 8 G HA2 0.527 4.393 3.960 -0.156 0.000 0.271 8 G HA3 0.527 4.393 3.960 -0.156 0.000 0.271 8 G C -2.593 172.309 174.900 0.003 0.000 1.236 8 G CA -1.621 43.483 45.100 0.007 0.000 0.958 8 G HN 0.644 nan 8.290 nan 0.000 0.512 9 P HA 0.259 nan 4.420 nan 0.000 0.272 9 P C -0.891 176.390 177.300 -0.032 0.000 1.230 9 P CA 0.035 63.121 63.100 -0.023 0.000 0.788 9 P CB 1.238 32.906 31.700 -0.053 0.000 0.949 10 E N 0.969 121.157 120.200 -0.020 0.000 2.292 10 E HA 0.361 4.617 4.350 -0.156 0.000 0.272 10 E C -1.034 175.555 176.600 -0.018 0.000 0.881 10 E CA -0.916 55.471 56.400 -0.021 0.000 0.754 10 E CB 2.203 31.897 29.700 -0.010 0.000 1.201 10 E HN 0.283 nan 8.360 nan 0.000 0.425 11 L N 3.590 124.802 121.223 -0.018 0.000 2.272 11 L HA 0.474 4.720 4.340 -0.156 0.000 0.289 11 L C -1.083 175.806 176.870 0.032 0.000 1.032 11 L CA -0.122 54.721 54.840 0.006 0.000 0.810 11 L CB 0.573 42.642 42.059 0.016 0.000 1.205 11 L HN 0.394 nan 8.230 nan 0.000 0.422 12 M N 4.322 123.950 119.600 0.047 0.000 2.465 12 M HA 0.457 4.843 4.480 -0.156 0.000 0.316 12 M C -0.387 175.949 176.300 0.061 0.000 1.121 12 M CA -0.626 54.698 55.300 0.041 0.000 0.934 12 M CB 1.940 34.554 32.600 0.024 0.000 1.692 12 M HN 0.483 nan 8.290 nan 0.000 0.444 13 K N 1.961 122.390 120.400 0.048 0.000 2.237 13 K HA 0.401 4.627 4.320 -0.156 0.000 0.270 13 K C -2.318 174.306 176.600 0.040 0.000 1.015 13 K CA -1.473 54.844 56.287 0.051 0.000 0.949 13 K CB 0.105 32.628 32.500 0.038 0.000 0.976 13 K HN 0.275 nan 8.250 nan 0.000 0.472 14 P HA -0.099 nan 4.420 nan 0.000 0.264 14 P C 0.606 177.918 177.300 0.020 0.000 1.183 14 P CA 0.928 64.047 63.100 0.033 0.000 0.763 14 P CB 0.450 32.169 31.700 0.033 0.000 0.807 15 G N 1.095 109.903 108.800 0.013 0.000 2.225 15 G HA2 -0.209 3.657 3.960 -0.156 0.000 0.254 15 G HA3 -0.209 3.657 3.960 -0.156 0.000 0.254 15 G C 0.555 175.453 174.900 -0.004 0.000 0.988 15 G CA 0.154 45.256 45.100 0.004 0.000 0.625 15 G HN 0.853 nan 8.290 nan 0.000 0.527 16 A N -0.057 122.761 122.820 -0.002 0.000 2.267 16 A HA 0.831 5.058 4.320 -0.156 0.000 0.271 16 A C 0.876 178.445 177.584 -0.027 0.000 1.131 16 A CA 1.063 53.093 52.037 -0.012 0.000 0.818 16 A CB 0.499 19.496 19.000 -0.006 0.000 1.118 16 A HN 2.023 nan 8.150 nan 0.000 0.501 17 S N -1.595 114.081 115.700 -0.041 0.000 2.542 17 S HA 0.651 5.027 4.470 -0.156 0.000 0.293 17 S C -0.873 173.682 174.600 -0.075 0.000 1.089 17 S CA -0.547 57.614 58.200 -0.066 0.000 0.961 17 S CB 1.308 64.463 63.200 -0.076 0.000 1.062 17 S HN 1.646 nan 8.310 nan 0.000 0.483 18 V N 1.537 121.387 119.914 -0.106 0.000 2.769 18 V HA 0.775 4.801 4.120 -0.156 0.000 0.312 18 V C -1.111 174.891 176.094 -0.152 0.000 1.061 18 V CA -0.804 61.429 62.300 -0.112 0.000 0.931 18 V CB 1.991 33.746 31.823 -0.112 0.000 1.010 18 V HN 1.102 nan 8.190 nan 0.000 0.433 19 K N 5.910 126.241 120.400 -0.114 0.000 2.413 19 K HA 0.660 4.886 4.320 -0.156 0.000 0.257 19 K C -1.352 175.224 176.600 -0.039 0.000 0.946 19 K CA -0.485 55.738 56.287 -0.107 0.000 0.823 19 K CB 1.409 33.861 32.500 -0.080 0.000 1.109 19 K HN 0.700 nan 8.250 nan 0.000 0.427 20 I N 3.063 123.588 120.570 -0.075 0.000 2.460 20 I HA 0.300 4.376 4.170 -0.156 0.000 0.298 20 I C -0.045 176.171 176.117 0.165 0.000 0.989 20 I CA -0.719 60.596 61.300 0.026 0.000 1.173 20 I CB 2.016 40.007 38.000 -0.015 0.000 1.338 20 I HN 0.692 nan 8.210 nan 0.000 0.456 21 S N 3.991 119.804 115.700 0.188 0.000 2.578 21 S HA 0.622 4.998 4.470 -0.156 0.000 0.301 21 S C -0.801 173.862 174.600 0.105 0.000 1.091 21 S CA -0.728 57.503 58.200 0.052 0.000 1.032 21 S CB 1.940 65.124 63.200 -0.028 0.000 1.064 21 S HN 0.769 nan 8.310 nan 0.000 0.508 22 c N 2.998 121.587 118.600 -0.017 0.000 2.660 22 c HA 0.571 5.047 4.570 -0.156 0.000 0.336 22 c C -0.503 173.525 174.090 -0.103 0.000 1.058 22 c CA -0.569 55.748 56.329 -0.019 0.000 1.368 22 c CB -0.434 42.037 42.510 -0.065 0.000 1.884 22 c HN 1.065 nan 8.230 nan 0.000 0.454 23 K N 4.337 124.672 120.400 -0.107 0.000 2.262 23 K HA 0.675 4.901 4.320 -0.156 0.000 0.282 23 K C 0.022 176.543 176.600 -0.131 0.000 1.066 23 K CA 0.003 56.194 56.287 -0.161 0.000 0.901 23 K CB 0.955 33.379 32.500 -0.127 0.000 1.089 23 K HN 0.831 nan 8.250 nan 0.000 0.476 24 A N 3.191 125.881 122.820 -0.216 0.000 2.312 24 A HA 0.570 4.796 4.320 -0.156 0.000 0.326 24 A C -0.476 176.964 177.584 -0.240 0.000 1.172 24 A CA -0.524 51.432 52.037 -0.135 0.000 0.821 24 A CB 0.982 19.986 19.000 0.006 0.000 1.166 24 A HN 0.809 nan 8.150 nan 0.000 0.493 25 T N -1.875 112.596 114.554 -0.139 0.000 2.883 25 T HA 0.698 4.954 4.350 -0.156 0.000 0.301 25 T C 0.538 175.195 174.700 -0.072 0.000 1.158 25 T CA 0.015 62.022 62.100 -0.155 0.000 1.007 25 T CB 1.413 70.221 68.868 -0.099 0.000 1.186 25 T HN 2.375 nan 8.240 nan 0.000 0.499 26 G N 0.281 109.036 108.800 -0.076 0.000 2.179 26 G HA2 -0.051 3.815 3.960 -0.156 0.000 0.220 26 G HA3 -0.051 3.815 3.960 -0.156 0.000 0.220 26 G C -0.232 174.733 174.900 0.107 0.000 0.990 26 G CA 0.569 45.676 45.100 0.013 0.000 0.646 26 G HN 1.844 nan 8.290 nan 0.000 0.517 27 Y N -1.971 118.300 120.300 -0.049 0.000 2.689 27 Y HA 0.699 5.156 4.550 -0.155 0.000 0.333 27 Y C -0.110 175.802 175.900 0.020 0.000 1.208 27 Y CA -0.812 57.273 58.100 -0.025 0.000 1.055 27 Y CB 0.335 38.767 38.460 -0.047 0.000 1.304 27 Y HN 0.130 nan 8.280 nan 0.000 0.455 28 T N 3.500 118.125 114.554 0.120 0.000 2.738 28 T HA 0.063 4.319 4.350 -0.156 0.000 0.293 28 T C 0.487 175.233 174.700 0.077 0.000 0.913 28 T CA -0.035 62.090 62.100 0.043 0.000 1.103 28 T CB -0.103 68.810 68.868 0.074 0.000 0.880 28 T HN 0.611 nan 8.240 nan 0.000 0.526 29 F N 3.695 123.474 119.950 -0.285 0.000 2.154 29 F HA -0.179 4.253 4.527 -0.159 0.000 0.301 29 F C 2.469 178.262 175.800 -0.012 0.000 1.087 29 F CA 1.827 59.680 58.000 -0.245 0.000 1.274 29 F CB -0.464 38.388 39.000 -0.247 0.000 1.009 29 F HN 0.599 nan 8.300 nan 0.000 0.485 30 S N -1.787 113.890 115.700 -0.039 0.000 2.561 30 S HA -0.088 4.288 4.470 -0.156 0.000 0.225 30 S C 1.677 176.194 174.600 -0.138 0.000 0.977 30 S CA 0.864 58.976 58.200 -0.148 0.000 0.926 30 S CB -1.228 61.932 63.200 -0.067 0.000 0.769 30 S HN 0.530 nan 8.310 nan 0.000 0.533 31 T N -1.826 112.709 114.554 -0.031 0.000 3.060 31 T HA 0.340 4.596 4.350 -0.156 0.000 0.249 31 T C 0.428 175.119 174.700 -0.016 0.000 1.079 31 T CA -0.230 61.867 62.100 -0.006 0.000 1.013 31 T CB -0.060 68.845 68.868 0.062 0.000 0.975 31 T HN 0.236 nan 8.240 nan 0.000 0.518 32 S N 0.314 115.988 115.700 -0.042 0.000 2.541 32 S HA 0.531 4.907 4.470 -0.156 0.000 0.280 32 S C -1.329 173.205 174.600 -0.110 0.000 1.112 32 S CA -1.098 57.081 58.200 -0.035 0.000 0.925 32 S CB 0.917 64.057 63.200 -0.100 0.000 1.067 32 S HN 0.440 nan 8.310 nan 0.000 0.479 33 W N 2.391 123.620 121.300 -0.119 0.000 2.158 33 W HA 0.361 4.927 4.660 -0.157 0.000 0.339 33 W C 0.045 176.471 176.519 -0.154 0.000 1.294 33 W CA -0.410 56.860 57.345 -0.124 0.000 1.231 33 W CB 0.288 29.698 29.460 -0.084 0.000 1.143 33 W HN 0.310 nan 8.180 nan 0.000 0.571 34 I N 3.795 124.393 120.570 0.047 0.000 2.321 34 I HA 0.151 4.227 4.170 -0.156 0.000 0.291 34 I C 0.170 176.212 176.117 -0.126 0.000 0.998 34 I CA -0.993 60.256 61.300 -0.085 0.000 1.227 34 I CB 0.771 38.714 38.000 -0.094 0.000 1.368 34 I HN 0.351 nan 8.210 nan 0.000 0.466 35 E N 5.213 125.268 120.200 -0.241 0.000 2.242 35 E HA 0.334 4.590 4.350 -0.156 0.000 0.275 35 E C -1.386 174.965 176.600 -0.415 0.000 1.002 35 E CA -0.370 55.920 56.400 -0.182 0.000 0.841 35 E CB 1.764 31.407 29.700 -0.096 0.000 1.109 35 E HN 0.356 nan 8.360 nan 0.000 0.394 36 W N 1.832 123.026 121.300 -0.176 0.000 2.600 36 W HA 0.457 5.024 4.660 -0.154 0.000 0.325 36 W C -0.531 175.978 176.519 -0.017 0.000 1.034 36 W CA -0.445 56.856 57.345 -0.073 0.000 1.226 36 W CB 0.945 30.380 29.460 -0.042 0.000 1.379 36 W HN 0.259 nan 8.180 nan 0.000 0.466 37 I N 3.011 123.797 120.570 0.359 0.000 2.545 37 I HA 0.346 4.422 4.170 -0.156 0.000 0.292 37 I C -0.299 176.085 176.117 0.445 0.000 1.040 37 I CA -1.165 60.368 61.300 0.388 0.000 1.068 37 I CB 1.935 40.185 38.000 0.416 0.000 1.251 37 I HN 0.214 nan 8.210 nan 0.000 0.424 38 K N 5.226 125.829 120.400 0.340 0.000 2.244 38 K HA 0.584 4.810 4.320 -0.156 0.000 0.260 38 K C -1.151 175.537 176.600 0.146 0.000 0.951 38 K CA -0.588 55.778 56.287 0.131 0.000 0.826 38 K CB 1.443 34.069 32.500 0.210 0.000 1.108 38 K HN 0.701 nan 8.250 nan 0.000 0.433 39 Q N 4.324 124.136 119.800 0.021 0.000 2.290 39 Q HA 0.322 4.568 4.340 -0.156 0.000 0.269 39 Q C -1.413 174.599 176.000 0.020 0.000 1.016 39 Q CA -0.751 55.118 55.803 0.110 0.000 0.754 39 Q CB 1.416 30.309 28.738 0.259 0.000 1.247 39 Q HN 0.578 nan 8.270 nan 0.000 0.451 40 R N 3.605 124.149 120.500 0.074 0.000 2.664 40 R HA 0.526 4.772 4.340 -0.156 0.000 0.286 40 R C -2.497 173.890 176.300 0.145 0.000 0.967 40 R CA -2.111 54.041 56.100 0.087 0.000 0.933 40 R CB 1.289 31.640 30.300 0.085 0.000 1.146 40 R HN 0.477 nan 8.270 nan 0.000 0.468 41 P HA -0.013 nan 4.420 nan 0.000 0.264 41 P C 0.443 177.800 177.300 0.095 0.000 1.193 41 P CA 0.798 63.960 63.100 0.103 0.000 0.763 41 P CB 0.538 32.294 31.700 0.094 0.000 0.810 42 G N 2.276 111.085 108.800 0.016 0.000 2.168 42 G HA2 -0.297 3.569 3.960 -0.156 0.000 0.257 42 G HA3 -0.297 3.569 3.960 -0.156 0.000 0.257 42 G C 0.412 175.138 174.900 -0.291 0.000 0.997 42 G CA 0.369 45.401 45.100 -0.114 0.000 0.708 42 G HN 0.733 nan 8.290 nan 0.000 0.520 43 H N -1.024 118.073 119.070 0.045 0.000 2.885 43 H HA 0.460 4.921 4.556 -0.158 0.000 0.254 43 H C 1.681 177.048 175.328 0.065 0.000 1.185 43 H CA 0.554 56.632 56.048 0.051 0.000 1.029 43 H CB 0.658 30.450 29.762 0.049 0.000 1.743 43 H HN 1.117 nan 8.280 nan 0.000 0.632 44 G N 1.043 109.922 108.800 0.133 0.000 2.582 44 G HA2 -0.328 3.538 3.960 -0.156 0.000 0.288 44 G HA3 -0.328 3.538 3.960 -0.156 0.000 0.288 44 G C -0.422 174.573 174.900 0.157 0.000 1.247 44 G CA 0.076 45.246 45.100 0.117 0.000 0.972 44 G HN 0.216 nan 8.290 nan 0.000 0.557 45 L N 0.592 121.915 121.223 0.167 0.000 2.341 45 L HA 0.681 4.928 4.340 -0.156 0.000 0.278 45 L C 0.087 177.105 176.870 0.248 0.000 1.005 45 L CA -0.507 54.467 54.840 0.224 0.000 0.818 45 L CB 2.010 44.208 42.059 0.232 0.000 1.259 45 L HN 0.773 nan 8.230 nan 0.000 0.418 46 E N 2.154 122.528 120.200 0.290 0.000 2.210 46 E HA 0.182 4.438 4.350 -0.156 0.000 0.266 46 E C -1.614 175.229 176.600 0.406 0.000 0.883 46 E CA -0.810 55.789 56.400 0.332 0.000 0.761 46 E CB 1.586 31.478 29.700 0.319 0.000 1.156 46 E HN 0.491 nan 8.360 nan 0.000 0.412 47 W N 6.796 128.227 121.300 0.218 0.000 2.304 47 W HA 0.245 4.806 4.660 -0.164 0.000 0.313 47 W C -0.162 176.483 176.519 0.210 0.000 1.323 47 W CA -0.196 57.252 57.345 0.172 0.000 1.223 47 W CB 0.435 29.956 29.460 0.102 0.000 1.237 47 W HN 0.661 nan 8.180 nan 0.000 0.535 48 I N 4.910 125.249 120.570 -0.384 0.000 2.628 48 I HA 0.348 4.424 4.170 -0.156 0.000 0.255 48 I C 1.480 176.990 176.117 -1.010 0.000 1.119 48 I CA 0.906 61.794 61.300 -0.687 0.000 1.448 48 I CB -0.519 37.155 38.000 -0.543 0.000 1.133 48 I HN 0.596 nan 8.210 nan 0.000 0.438 49 G N 0.858 108.796 108.800 -1.436 0.000 2.333 49 G HA2 0.357 4.224 3.960 -0.156 0.000 0.288 49 G HA3 0.357 4.224 3.960 -0.156 0.000 0.288 49 G C -1.846 172.470 174.900 -0.974 0.000 1.286 49 G CA -0.543 43.702 45.100 -1.425 0.000 0.865 49 G HN 0.279 nan 8.290 nan 0.000 0.506 50 E N -2.316 117.396 120.200 -0.813 0.000 2.407 50 E HA 0.665 4.921 4.350 -0.156 0.000 0.279 50 E C -1.999 174.544 176.600 -0.096 0.000 1.012 50 E CA -1.098 55.151 56.400 -0.251 0.000 0.800 50 E CB 2.455 32.279 29.700 0.207 0.000 1.276 50 E HN 1.215 nan 8.360 nan 0.000 0.452 51 V N 1.817 121.811 119.914 0.132 0.000 2.760 51 V HA 0.514 4.540 4.120 -0.156 0.000 0.309 51 V C -1.799 174.223 176.094 -0.120 0.000 1.077 51 V CA -0.865 61.506 62.300 0.118 0.000 0.910 51 V CB 1.873 33.786 31.823 0.150 0.000 1.008 51 V HN 0.687 nan 8.190 nan 0.000 0.424 52 L N 9.251 130.142 121.223 -0.555 0.000 2.277 52 L HA 0.704 4.950 4.340 -0.156 0.000 0.284 52 L C -2.498 174.048 176.870 -0.541 0.000 1.028 52 L CA -1.757 52.491 54.840 -0.988 0.000 0.835 52 L CB 1.475 42.417 42.059 -1.861 0.000 1.215 52 L HN 0.445 nan 8.230 nan 0.000 0.425 53 P HA 0.271 nan 4.420 nan 0.000 0.267 53 P C 0.636 177.801 177.300 -0.225 0.000 1.205 53 P CA 0.686 63.575 63.100 -0.352 0.000 0.765 53 P CB 0.790 32.044 31.700 -0.743 0.000 0.828 54 G N 2.544 111.285 108.800 -0.099 0.000 2.159 54 G HA2 -0.278 3.588 3.960 -0.156 0.000 0.256 54 G HA3 -0.278 3.588 3.960 -0.156 0.000 0.256 54 G C 0.852 175.706 174.900 -0.076 0.000 0.977 54 G CA 0.526 45.592 45.100 -0.057 0.000 0.652 54 G HN 0.631 nan 8.290 nan 0.000 0.531 55 S N -1.344 114.286 115.700 -0.116 0.000 2.520 55 S HA 0.456 4.832 4.470 -0.156 0.000 0.219 55 S C 2.224 176.792 174.600 -0.054 0.000 1.028 55 S CA 1.431 59.567 58.200 -0.107 0.000 0.921 55 S CB 0.611 63.691 63.200 -0.199 0.000 0.844 55 S HN 2.284 nan 8.310 nan 0.000 0.495 56 G N 1.496 110.275 108.800 -0.036 0.000 2.184 56 G HA2 -0.221 3.645 3.960 -0.156 0.000 0.264 56 G HA3 -0.221 3.645 3.960 -0.156 0.000 0.264 56 G C -0.108 174.816 174.900 0.040 0.000 0.975 56 G CA 0.408 45.514 45.100 0.011 0.000 0.642 56 G HN 0.506 nan 8.290 nan 0.000 0.536 57 K N 1.035 121.443 120.400 0.013 0.000 2.156 57 K HA 0.705 4.931 4.320 -0.156 0.000 0.271 57 K C 0.251 176.960 176.600 0.183 0.000 0.995 57 K CA 0.223 56.572 56.287 0.102 0.000 0.890 57 K CB 1.737 34.308 32.500 0.119 0.000 1.073 57 K HN 0.746 nan 8.250 nan 0.000 0.454 58 S N 1.729 117.622 115.700 0.322 0.000 2.564 58 S HA 0.589 4.965 4.470 -0.156 0.000 0.274 58 S C -0.755 174.142 174.600 0.495 0.000 1.124 58 S CA -1.038 57.426 58.200 0.440 0.000 0.869 58 S CB 1.813 65.310 63.200 0.495 0.000 1.105 58 S HN 0.440 nan 8.310 nan 0.000 0.472 59 N N 0.760 119.729 118.700 0.449 0.000 2.292 59 N HA 0.499 5.146 4.740 -0.156 0.000 0.303 59 N C -1.495 174.235 175.510 0.367 0.000 1.140 59 N CA -0.506 52.811 53.050 0.445 0.000 0.788 59 N CB 1.460 40.164 38.487 0.363 0.000 1.361 59 N HN 0.745 nan 8.380 nan 0.000 0.489 60 H N 0.216 119.360 119.070 0.124 0.000 2.667 60 H HA 0.206 4.669 4.556 -0.155 0.000 0.353 60 H C -0.560 174.785 175.328 0.028 0.000 1.072 60 H CA -0.780 55.284 56.048 0.027 0.000 1.214 60 H CB 2.303 32.138 29.762 0.122 0.000 1.600 60 H HN 0.393 nan 8.280 nan 0.000 0.527 61 N N 1.803 120.479 118.700 -0.041 0.000 2.438 61 N HA -0.014 4.632 4.740 -0.156 0.000 0.267 61 N C 0.875 176.590 175.510 0.341 0.000 1.222 61 N CA 0.146 53.351 53.050 0.257 0.000 0.930 61 N CB 1.164 39.844 38.487 0.321 0.000 1.083 61 N HN 0.771 nan 8.380 nan 0.000 0.476 62 A N 4.527 127.515 122.820 0.280 0.000 2.070 62 A HA -0.154 4.072 4.320 -0.156 0.000 0.220 62 A C 1.679 179.369 177.584 0.176 0.000 1.159 62 A CA 0.956 53.118 52.037 0.208 0.000 0.656 62 A CB -0.231 18.860 19.000 0.152 0.000 0.800 62 A HN 0.768 nan 8.150 nan 0.000 0.453 63 N N -0.857 117.947 118.700 0.173 0.000 2.520 63 N HA -0.069 4.577 4.740 -0.156 0.000 0.185 63 N C 0.607 176.047 175.510 -0.117 0.000 1.068 63 N CA 0.905 53.963 53.050 0.013 0.000 0.911 63 N CB -0.409 38.048 38.487 -0.049 0.000 0.961 63 N HN 0.601 nan 8.380 nan 0.000 0.446 64 F N 0.840 120.821 119.950 0.051 0.000 2.797 64 F HA 0.176 4.607 4.527 -0.161 0.000 0.302 64 F C 0.788 176.601 175.800 0.021 0.000 1.130 64 F CA -0.046 57.971 58.000 0.029 0.000 1.387 64 F CB 0.061 39.068 39.000 0.011 0.000 1.107 64 F HN -0.212 nan 8.300 nan 0.000 0.577 65 K N 0.439 120.933 120.400 0.155 0.000 3.077 65 K HA -0.252 3.974 4.320 -0.156 0.000 0.264 65 K C 1.161 177.812 176.600 0.084 0.000 1.008 65 K CA 0.371 56.712 56.287 0.089 0.000 0.740 65 K CB -1.916 30.609 32.500 0.042 0.000 1.273 65 K HN 0.618 nan 8.250 nan 0.000 0.477 66 G N -0.179 108.691 108.800 0.117 0.000 2.168 66 G HA2 -0.384 3.482 3.960 -0.156 0.000 0.263 66 G HA3 -0.384 3.482 3.960 -0.156 0.000 0.263 66 G C 0.764 175.689 174.900 0.042 0.000 0.977 66 G CA 0.745 45.891 45.100 0.077 0.000 0.659 66 G HN 0.510 nan 8.290 nan 0.000 0.533 67 R N 0.204 120.736 120.500 0.055 0.000 2.200 67 R HA 0.398 4.644 4.340 -0.156 0.000 0.208 67 R C 1.529 177.763 176.300 -0.110 0.000 1.033 67 R CA 0.895 56.993 56.100 -0.003 0.000 1.000 67 R CB 0.176 30.501 30.300 0.041 0.000 0.906 67 R HN 0.602 nan 8.270 nan 0.000 0.462 68 A N 1.484 124.201 122.820 -0.172 0.000 2.276 68 A HA 0.385 4.611 4.320 -0.156 0.000 0.300 68 A C -0.462 176.695 177.584 -0.711 0.000 1.235 68 A CA -0.111 51.600 52.037 -0.544 0.000 0.867 68 A CB 0.810 19.370 19.000 -0.733 0.000 1.137 68 A HN -0.018 nan 8.150 nan 0.000 0.527 69 T N 2.590 116.662 114.554 -0.805 0.000 2.841 69 T HA 0.656 4.913 4.350 -0.156 0.000 0.283 69 T C -0.936 173.222 174.700 -0.903 0.000 1.000 69 T CA 0.042 61.777 62.100 -0.608 0.000 0.977 69 T CB 0.540 69.250 68.868 -0.263 0.000 0.979 69 T HN 0.362 nan 8.240 nan 0.000 0.446 70 F N 1.659 121.529 119.950 -0.134 0.000 2.508 70 F HA 0.705 5.137 4.527 -0.157 0.000 0.325 70 F C 0.862 176.680 175.800 0.030 0.000 1.090 70 F CA -0.846 57.089 58.000 -0.107 0.000 0.945 70 F CB 2.087 41.033 39.000 -0.089 0.000 1.156 70 F HN 0.576 nan 8.300 nan 0.000 0.463 71 T N -0.663 114.055 114.554 0.274 0.000 2.865 71 T HA 0.937 5.193 4.350 -0.156 0.000 0.294 71 T C -1.214 173.696 174.700 0.350 0.000 1.119 71 T CA -1.094 61.156 62.100 0.249 0.000 1.007 71 T CB 1.968 70.929 68.868 0.156 0.000 1.225 71 T HN 1.024 nan 8.240 nan 0.000 0.515 72 A N 0.972 123.972 122.820 0.299 0.000 2.465 72 A HA 0.615 4.841 4.320 -0.156 0.000 0.292 72 A C -1.393 176.394 177.584 0.339 0.000 1.041 72 A CA -0.716 51.547 52.037 0.377 0.000 0.718 72 A CB 1.589 20.764 19.000 0.292 0.000 1.266 72 A HN 0.832 nan 8.150 nan 0.000 0.403 73 D N 2.971 123.594 120.400 0.372 0.000 2.365 73 D HA 0.281 4.827 4.640 -0.156 0.000 0.237 73 D C 1.636 178.070 176.300 0.222 0.000 1.190 73 D CA 0.676 54.819 54.000 0.238 0.000 0.867 73 D CB 1.136 42.065 40.800 0.216 0.000 1.050 73 D HN 0.581 nan 8.370 nan 0.000 0.491 74 T N 1.599 116.283 114.554 0.217 0.000 2.708 74 T HA -0.163 4.093 4.350 -0.156 0.000 0.266 74 T C 1.918 176.682 174.700 0.106 0.000 1.037 74 T CA 1.110 63.360 62.100 0.251 0.000 1.146 74 T CB -0.312 68.643 68.868 0.145 0.000 0.865 74 T HN 0.310 nan 8.240 nan 0.000 0.435 75 A N 1.505 124.350 122.820 0.043 0.000 1.908 75 A HA -0.060 4.167 4.320 -0.156 0.000 0.218 75 A C 2.700 180.242 177.584 -0.070 0.000 1.181 75 A CA 2.309 54.340 52.037 -0.010 0.000 0.627 75 A CB -1.278 17.720 19.000 -0.002 0.000 0.818 75 A HN 0.574 nan 8.150 nan 0.000 0.445 76 S N -0.886 114.768 115.700 -0.076 0.000 2.428 76 S HA -0.132 4.245 4.470 -0.156 0.000 0.230 76 S C 0.839 175.243 174.600 -0.326 0.000 1.014 76 S CA 1.000 59.120 58.200 -0.134 0.000 0.957 76 S CB -0.699 62.471 63.200 -0.049 0.000 0.784 76 S HN 0.661 nan 8.310 nan 0.000 0.499 77 N N 0.622 118.983 118.700 -0.565 0.000 2.776 77 N HA -0.112 4.534 4.740 -0.156 0.000 0.249 77 N C -1.189 173.505 175.510 -1.362 0.000 1.111 77 N CA 0.826 53.041 53.050 -1.391 0.000 0.711 77 N CB -1.524 36.453 38.487 -0.849 0.000 1.065 77 N HN 0.382 nan 8.380 nan 0.000 0.556 78 T N 0.139 114.229 114.554 -0.773 0.000 2.824 78 T HA 0.668 4.924 4.350 -0.156 0.000 0.282 78 T C -0.039 174.597 174.700 -0.106 0.000 0.993 78 T CA -0.435 61.412 62.100 -0.421 0.000 0.967 78 T CB 2.276 70.926 68.868 -0.363 0.000 0.960 78 T HN 0.307 nan 8.240 nan 0.000 0.441 79 A N 2.709 125.540 122.820 0.018 0.000 2.320 79 A HA 0.863 5.089 4.320 -0.156 0.000 0.334 79 A C -1.527 176.070 177.584 0.021 0.000 1.147 79 A CA -0.669 51.512 52.037 0.239 0.000 0.820 79 A CB 0.679 19.946 19.000 0.444 0.000 1.218 79 A HN 0.819 nan 8.150 nan 0.000 0.482 80 Y N -0.015 120.515 120.300 0.385 0.000 2.477 80 Y HA 0.600 5.057 4.550 -0.155 0.000 0.347 80 Y C -0.051 175.771 175.900 -0.129 0.000 0.981 80 Y CA -0.541 57.656 58.100 0.163 0.000 1.033 80 Y CB 2.376 40.864 38.460 0.047 0.000 1.245 80 Y HN 0.723 nan 8.280 nan 0.000 0.455 81 M N 3.690 123.014 119.600 -0.459 0.000 2.243 81 M HA 0.412 4.798 4.480 -0.156 0.000 0.324 81 M C -1.452 174.516 176.300 -0.554 0.000 1.031 81 M CA -0.507 54.292 55.300 -0.834 0.000 0.949 81 M CB 1.589 33.217 32.600 -1.620 0.000 1.615 81 M HN 0.818 nan 8.290 nan 0.000 0.430 82 Q N 4.945 124.437 119.800 -0.513 0.000 2.293 82 Q HA 0.580 4.826 4.340 -0.156 0.000 0.261 82 Q C -2.122 173.628 176.000 -0.417 0.000 0.960 82 Q CA -0.627 54.950 55.803 -0.376 0.000 0.882 82 Q CB 1.719 30.301 28.738 -0.261 0.000 1.275 82 Q HN 0.854 nan 8.270 nan 0.000 0.445 83 L N 3.242 124.266 121.223 -0.333 0.000 2.325 83 L HA 0.446 4.692 4.340 -0.156 0.000 0.281 83 L C -0.317 176.460 176.870 -0.155 0.000 1.004 83 L CA -0.438 54.246 54.840 -0.261 0.000 0.823 83 L CB 2.001 43.897 42.059 -0.272 0.000 1.236 83 L HN 0.781 nan 8.230 nan 0.000 0.415 84 S N 0.751 116.384 115.700 -0.111 0.000 2.747 84 S HA 0.492 4.868 4.470 -0.156 0.000 0.300 84 S C 0.300 174.880 174.600 -0.033 0.000 1.121 84 S CA -0.571 57.587 58.200 -0.070 0.000 0.995 84 S CB 1.665 64.824 63.200 -0.069 0.000 1.113 84 S HN 0.570 nan 8.310 nan 0.000 0.547 85 S N 0.165 115.851 115.700 -0.024 0.000 3.447 85 S HA -0.122 4.255 4.470 -0.156 0.000 0.371 85 S C 0.093 174.694 174.600 0.003 0.000 0.951 85 S CA 0.193 58.388 58.200 -0.009 0.000 1.269 85 S CB -1.939 61.258 63.200 -0.005 0.000 0.919 85 S HN 0.602 nan 8.310 nan 0.000 0.516 86 L N 1.495 122.719 121.223 0.003 0.000 2.453 86 L HA 0.339 4.585 4.340 -0.156 0.000 0.272 86 L C 1.216 178.103 176.870 0.029 0.000 1.182 86 L CA 0.403 55.254 54.840 0.019 0.000 0.858 86 L CB 0.549 42.618 42.059 0.016 0.000 1.120 86 L HN 0.600 nan 8.230 nan 0.000 0.474 87 T N -2.554 112.024 114.554 0.040 0.000 2.742 87 T HA 0.225 4.481 4.350 -0.156 0.000 0.282 87 T C 0.955 175.690 174.700 0.058 0.000 1.025 87 T CA -0.080 62.045 62.100 0.041 0.000 1.020 87 T CB 1.354 70.238 68.868 0.027 0.000 1.317 87 T HN 0.536 nan 8.240 nan 0.000 0.538 88 S N -0.030 115.704 115.700 0.058 0.000 2.442 88 S HA -0.130 4.246 4.470 -0.156 0.000 0.236 88 S C 1.466 176.102 174.600 0.061 0.000 1.007 88 S CA 0.925 59.168 58.200 0.071 0.000 0.965 88 S CB -0.770 62.471 63.200 0.069 0.000 0.773 88 S HN 0.692 nan 8.310 nan 0.000 0.504 89 E N 1.988 122.211 120.200 0.038 0.000 2.209 89 E HA -0.130 4.126 4.350 -0.156 0.000 0.196 89 E C 1.027 177.661 176.600 0.057 0.000 0.993 89 E CA 1.135 57.544 56.400 0.016 0.000 0.819 89 E CB -0.447 29.242 29.700 -0.018 0.000 0.745 89 E HN 0.722 nan 8.360 nan 0.000 0.477 90 D N 0.404 120.867 120.400 0.105 0.000 2.339 90 D HA 0.020 4.566 4.640 -0.156 0.000 0.217 90 D C -0.047 176.393 176.300 0.234 0.000 1.050 90 D CA 0.128 54.253 54.000 0.207 0.000 0.856 90 D CB 0.219 41.132 40.800 0.189 0.000 0.922 90 D HN -0.117 nan 8.370 nan 0.000 0.518 91 S N 0.903 116.687 115.700 0.140 0.000 2.465 91 S HA 0.460 4.836 4.470 -0.156 0.000 0.280 91 S C 0.254 174.889 174.600 0.058 0.000 1.232 91 S CA -0.327 57.944 58.200 0.119 0.000 1.066 91 S CB 0.915 64.177 63.200 0.102 0.000 0.929 91 S HN 0.346 nan 8.310 nan 0.000 0.494 92 A N 3.222 126.050 122.820 0.013 0.000 2.544 92 A HA 0.591 4.817 4.320 -0.156 0.000 0.291 92 A C -1.156 176.266 177.584 -0.270 0.000 1.055 92 A CA -0.751 51.172 52.037 -0.189 0.000 0.651 92 A CB 0.606 19.351 19.000 -0.424 0.000 1.296 92 A HN 0.489 nan 8.150 nan 0.000 0.431 93 V N 1.007 120.737 119.914 -0.307 0.000 2.465 93 V HA 0.453 4.479 4.120 -0.156 0.000 0.279 93 V C -1.025 174.737 176.094 -0.554 0.000 1.045 93 V CA 0.103 62.205 62.300 -0.330 0.000 0.938 93 V CB 0.586 32.228 31.823 -0.300 0.000 0.986 93 V HN 0.662 nan 8.190 nan 0.000 0.467 94 Y N 3.944 124.126 120.300 -0.196 0.000 2.341 94 Y HA 0.628 5.089 4.550 -0.150 0.000 0.338 94 Y C -0.446 175.379 175.900 -0.124 0.000 0.965 94 Y CA -0.624 57.456 58.100 -0.033 0.000 1.108 94 Y CB 1.487 40.027 38.460 0.134 0.000 1.180 94 Y HN 0.533 nan 8.280 nan 0.000 0.458 95 Y N 1.673 122.210 120.300 0.395 0.000 2.409 95 Y HA 0.552 5.026 4.550 -0.126 0.000 0.339 95 Y C 0.290 176.201 175.900 0.018 0.000 1.033 95 Y CA -1.477 56.778 58.100 0.259 0.000 1.094 95 Y CB 1.196 39.885 38.460 0.382 0.000 1.210 95 Y HN 0.717 nan 8.280 nan 0.000 0.456 96 c N 0.686 119.197 118.600 -0.147 0.000 2.364 96 c HA 1.013 5.489 4.570 -0.156 0.000 0.356 96 c C 0.057 173.899 174.090 -0.414 0.000 1.201 96 c CA -0.640 55.261 56.329 -0.713 0.000 2.227 96 c CB 0.231 42.057 42.510 -1.140 0.000 2.387 96 c HN 1.042 nan 8.230 nan 0.000 0.546 97 A N 2.307 124.806 122.820 -0.535 0.000 2.606 97 A HA 0.880 5.107 4.320 -0.156 0.000 0.293 97 A C -0.980 176.393 177.584 -0.351 0.000 1.082 97 A CA -0.576 51.140 52.037 -0.534 0.000 0.685 97 A CB 1.483 19.831 19.000 -1.087 0.000 1.284 97 A HN 0.988 nan 8.150 nan 0.000 0.408 98 R N 1.139 121.504 120.500 -0.225 0.000 2.562 98 R HA 0.414 4.660 4.340 -0.156 0.000 0.298 98 R C -0.611 175.630 176.300 -0.098 0.000 0.961 98 R CA -0.274 55.749 56.100 -0.128 0.000 0.881 98 R CB 1.330 31.556 30.300 -0.123 0.000 1.159 98 R HN 0.961 nan 8.270 nan 0.000 0.450 99 E N 0.807 120.955 120.200 -0.088 0.000 2.376 99 E HA 0.210 4.466 4.350 -0.156 0.000 0.254 99 E C 0.335 176.914 176.600 -0.036 0.000 1.213 99 E CA -0.581 55.771 56.400 -0.080 0.000 0.945 99 E CB 0.415 30.072 29.700 -0.071 0.000 1.057 99 E HN 0.688 nan 8.360 nan 0.000 0.479 100 G N 0.118 108.886 108.800 -0.052 0.000 2.559 100 G HA2 -0.092 3.774 3.960 -0.156 0.000 0.235 100 G HA3 -0.092 3.774 3.960 -0.156 0.000 0.235 100 G C 0.831 175.737 174.900 0.010 0.000 1.266 100 G CA 0.077 45.160 45.100 -0.028 0.000 0.847 100 G HN 0.411 nan 8.290 nan 0.000 0.583 101 S N 0.723 116.453 115.700 0.050 0.000 2.383 101 S HA -0.130 4.246 4.470 -0.156 0.000 0.229 101 S C 1.545 176.154 174.600 0.015 0.000 1.030 101 S CA 1.683 59.903 58.200 0.033 0.000 1.002 101 S CB -0.166 63.069 63.200 0.059 0.000 0.829 101 S HN 0.620 nan 8.310 nan 0.000 0.467 102 N N 1.007 119.713 118.700 0.009 0.000 2.241 102 N HA 0.264 4.910 4.740 -0.156 0.000 0.238 102 N C -0.720 174.784 175.510 -0.010 0.000 1.244 102 N CA -0.067 52.984 53.050 0.002 0.000 0.880 102 N CB 0.535 39.025 38.487 0.004 0.000 1.179 102 N HN 0.431 nan 8.380 nan 0.000 0.513 103 N N 0.285 118.974 118.700 -0.019 0.000 2.610 103 N HA 0.150 4.796 4.740 -0.156 0.000 0.264 103 N C -0.217 175.264 175.510 -0.049 0.000 1.348 103 N CA -0.559 52.470 53.050 -0.035 0.000 0.819 103 N CB 0.939 39.402 38.487 -0.041 0.000 1.521 103 N HN -0.096 nan 8.380 nan 0.000 0.497 104 N N 0.414 119.075 118.700 -0.065 0.000 2.280 104 N HA 0.139 4.786 4.740 -0.156 0.000 0.192 104 N C -0.331 175.118 175.510 -0.101 0.000 1.109 104 N CA -0.302 52.693 53.050 -0.091 0.000 0.855 104 N CB 0.214 38.635 38.487 -0.111 0.000 0.974 104 N HN 0.474 nan 8.380 nan 0.000 0.482 105 A N 1.111 123.882 122.820 -0.081 0.000 2.351 105 A HA 0.420 4.647 4.320 -0.156 0.000 0.257 105 A C 0.404 177.937 177.584 -0.085 0.000 1.087 105 A CA -0.545 51.450 52.037 -0.069 0.000 0.798 105 A CB 0.244 19.214 19.000 -0.049 0.000 1.033 105 A HN 0.344 nan 8.150 nan 0.000 0.488 106 L N 2.181 123.364 121.223 -0.066 0.000 2.462 106 L HA 0.191 4.437 4.340 -0.156 0.000 0.283 106 L C 1.449 178.294 176.870 -0.042 0.000 1.166 106 L CA -0.028 54.715 54.840 -0.160 0.000 0.964 106 L CB 0.168 42.036 42.059 -0.318 0.000 1.294 106 L HN 0.900 nan 8.230 nan 0.000 0.449 107 A N 3.423 126.144 122.820 -0.165 0.000 1.984 107 A HA 0.087 4.313 4.320 -0.156 0.000 0.214 107 A C 0.342 177.645 177.584 -0.469 0.000 1.173 107 A CA 0.828 52.660 52.037 -0.342 0.000 0.673 107 A CB 0.140 18.811 19.000 -0.549 0.000 0.830 107 A HN 0.537 nan 8.150 nan 0.000 0.453 108 Y N -2.423 117.879 120.300 0.004 0.000 2.391 108 Y HA 0.507 4.966 4.550 -0.151 0.000 0.341 108 Y C -1.102 174.796 175.900 -0.003 0.000 0.965 108 Y CA -0.962 57.175 58.100 0.062 0.000 1.067 108 Y CB 1.298 39.746 38.460 -0.020 0.000 1.199 108 Y HN 0.255 nan 8.280 nan 0.000 0.450 109 W N 1.240 122.589 121.300 0.081 0.000 2.736 109 W HA 0.680 5.324 4.660 -0.027 0.000 0.335 109 W C 0.363 176.924 176.519 0.069 0.000 1.059 109 W CA -1.190 56.170 57.345 0.025 0.000 1.226 109 W CB 1.684 31.102 29.460 -0.071 0.000 1.416 109 W HN 0.707 nan 8.180 nan 0.000 0.505 110 G N 1.670 110.639 108.800 0.280 0.000 2.667 110 G HA2 0.157 4.023 3.960 -0.156 0.000 0.250 110 G HA3 0.157 4.023 3.960 -0.156 0.000 0.250 110 G C 0.755 175.859 174.900 0.341 0.000 1.212 110 G CA -0.349 44.892 45.100 0.234 0.000 0.874 110 G HN 0.561 nan 8.290 nan 0.000 0.561 111 Q N -0.025 119.920 119.800 0.242 0.000 2.435 111 Q HA 0.213 4.459 4.340 -0.156 0.000 0.207 111 Q C 0.836 177.000 176.000 0.272 0.000 0.956 111 Q CA 1.002 56.944 55.803 0.232 0.000 0.917 111 Q CB -0.309 28.510 28.738 0.135 0.000 0.997 111 Q HN 1.828 nan 8.270 nan 0.000 0.497 112 G N 0.225 109.172 108.800 0.245 0.000 2.719 112 G HA2 -0.133 3.733 3.960 -0.156 0.000 0.686 112 G HA3 -0.133 3.733 3.960 -0.156 0.000 0.686 112 G C -0.916 173.975 174.900 -0.016 0.000 1.201 112 G CA -0.248 44.822 45.100 -0.050 0.000 0.768 112 G HN 0.197 nan 8.290 nan 0.000 0.629 113 T N 2.031 116.570 114.554 -0.026 0.000 2.847 113 T HA 0.504 4.760 4.350 -0.156 0.000 0.291 113 T C -0.211 174.530 174.700 0.068 0.000 0.998 113 T CA -0.480 61.654 62.100 0.058 0.000 0.967 113 T CB 1.555 70.504 68.868 0.136 0.000 0.954 113 T HN 0.961 nan 8.240 nan 0.000 0.441 114 L N 5.688 126.929 121.223 0.030 0.000 2.260 114 L HA 0.565 4.811 4.340 -0.156 0.000 0.289 114 L C -0.710 176.199 176.870 0.064 0.000 1.057 114 L CA -0.199 54.658 54.840 0.028 0.000 0.811 114 L CB 0.490 42.538 42.059 -0.019 0.000 1.184 114 L HN 0.420 nan 8.230 nan 0.000 0.429 115 V N 4.524 124.524 119.914 0.143 0.000 2.398 115 V HA 0.519 4.545 4.120 -0.156 0.000 0.286 115 V C 0.160 176.314 176.094 0.099 0.000 1.026 115 V CA -0.464 61.916 62.300 0.133 0.000 0.868 115 V CB 1.696 33.643 31.823 0.207 0.000 0.982 115 V HN 0.826 nan 8.190 nan 0.000 0.443 116 T N 4.454 119.034 114.554 0.044 0.000 2.792 116 T HA 0.522 4.778 4.350 -0.156 0.000 0.280 116 T C -0.390 174.353 174.700 0.073 0.000 0.990 116 T CA -0.366 61.758 62.100 0.040 0.000 0.960 116 T CB 1.560 70.393 68.868 -0.059 0.000 0.939 116 T HN 0.332 nan 8.240 nan 0.000 0.439 117 V N 3.251 123.228 119.914 0.106 0.000 2.347 117 V HA 0.768 4.794 4.120 -0.156 0.000 0.280 117 V C 0.117 176.301 176.094 0.150 0.000 1.021 117 V CA -0.376 61.989 62.300 0.110 0.000 0.847 117 V CB 1.148 33.026 31.823 0.091 0.000 0.990 117 V HN 0.927 nan 8.190 nan 0.000 0.444 118 S N 3.150 118.953 115.700 0.171 0.000 2.565 118 S HA 0.676 5.052 4.470 -0.156 0.000 0.269 118 S C 0.643 175.333 174.600 0.150 0.000 1.153 118 S CA 0.264 58.587 58.200 0.205 0.000 0.835 118 S CB 2.017 65.470 63.200 0.420 0.000 1.122 118 S HN 0.910 nan 8.310 nan 0.000 0.462 119 A N 1.870 124.746 122.820 0.092 0.000 2.067 119 A HA 0.612 4.838 4.320 -0.156 0.000 0.217 119 A C 1.180 178.792 177.584 0.047 0.000 1.156 119 A CA 0.953 53.023 52.037 0.056 0.000 0.683 119 A CB -0.859 18.155 19.000 0.023 0.000 0.808 119 A HN 1.361 nan 8.150 nan 0.000 0.455 120 A N 0.304 123.139 122.820 0.024 0.000 2.462 120 A HA 0.513 4.739 4.320 -0.156 0.000 0.243 120 A C 0.608 178.256 177.584 0.107 0.000 1.076 120 A CA -0.064 51.936 52.037 -0.061 0.000 0.773 120 A CB 0.052 18.784 19.000 -0.447 0.000 1.010 120 A HN 0.325 nan 8.150 nan 0.000 0.493 121 S N 0.232 115.979 115.700 0.079 0.000 2.617 121 S HA 0.363 4.739 4.470 -0.156 0.000 0.269 121 S C 0.706 175.466 174.600 0.266 0.000 1.292 121 S CA -0.226 58.063 58.200 0.149 0.000 1.010 121 S CB 0.978 64.231 63.200 0.088 0.000 0.944 121 S HN 0.884 nan 8.310 nan 0.000 0.536 122 T N 1.646 116.357 114.554 0.260 0.000 2.926 122 T HA 0.199 4.455 4.350 -0.156 0.000 0.307 122 T C -0.366 174.499 174.700 0.276 0.000 1.059 122 T CA 0.141 62.429 62.100 0.314 0.000 1.122 122 T CB -0.032 68.957 68.868 0.202 0.000 0.972 122 T HN 0.521 nan 8.240 nan 0.000 0.545 123 K N 2.735 123.342 120.400 0.346 0.000 2.507 123 K HA 0.564 4.790 4.320 -0.156 0.000 0.251 123 K C -0.038 176.721 176.600 0.265 0.000 0.943 123 K CA -0.814 55.622 56.287 0.249 0.000 0.794 123 K CB 1.410 34.029 32.500 0.198 0.000 1.188 123 K HN 0.766 nan 8.250 nan 0.000 0.428 124 G N 3.682 112.598 108.800 0.194 0.000 2.476 124 G HA2 0.390 4.256 3.960 -0.156 0.000 0.269 124 G HA3 0.390 4.256 3.960 -0.156 0.000 0.269 124 G C -2.470 172.460 174.900 0.050 0.000 1.195 124 G CA -1.095 44.099 45.100 0.157 0.000 0.843 124 G HN 0.422 nan 8.290 nan 0.000 0.545 125 P HA 0.270 nan 4.420 nan 0.000 0.276 125 P C -0.445 176.791 177.300 -0.107 0.000 1.244 125 P CA -0.399 62.674 63.100 -0.046 0.000 0.801 125 P CB 1.478 33.078 31.700 -0.167 0.000 1.006 126 S N 0.221 115.813 115.700 -0.179 0.000 2.508 126 S HA 0.394 4.771 4.470 -0.156 0.000 0.284 126 S C -0.113 174.076 174.600 -0.685 0.000 1.192 126 S CA -0.620 57.318 58.200 -0.437 0.000 1.070 126 S CB 0.842 63.734 63.200 -0.513 0.000 1.004 126 S HN 0.198 nan 8.310 nan 0.000 0.493 127 V N 4.386 123.902 119.914 -0.665 0.000 2.357 127 V HA 0.489 4.516 4.120 -0.156 0.000 0.284 127 V C -1.188 174.626 176.094 -0.466 0.000 1.018 127 V CA -0.502 61.524 62.300 -0.457 0.000 0.841 127 V CB 0.278 31.959 31.823 -0.237 0.000 0.991 127 V HN 0.708 nan 8.190 nan 0.000 0.437 128 F N 6.471 126.444 119.950 0.038 0.000 2.480 128 F HA 0.644 5.077 4.527 -0.156 0.000 0.329 128 F C -2.047 173.792 175.800 0.064 0.000 1.091 128 F CA -3.081 54.947 58.000 0.046 0.000 0.972 128 F CB 1.779 40.807 39.000 0.047 0.000 1.150 128 F HN 0.278 nan 8.300 nan 0.000 0.467 129 P HA 0.261 nan 4.420 nan 0.000 0.278 129 P C -0.949 176.467 177.300 0.193 0.000 1.238 129 P CA -0.208 63.014 63.100 0.205 0.000 0.794 129 P CB 1.426 33.228 31.700 0.170 0.000 0.955 130 L N 1.934 123.273 121.223 0.193 0.000 2.313 130 L HA 0.449 4.695 4.340 -0.156 0.000 0.273 130 L C 0.776 177.723 176.870 0.129 0.000 1.028 130 L CA -0.895 54.037 54.840 0.153 0.000 0.871 130 L CB 0.976 43.131 42.059 0.161 0.000 1.242 130 L HN 0.387 nan 8.230 nan 0.000 0.434 131 A N 5.370 128.255 122.820 0.109 0.000 2.462 131 A HA 0.469 4.695 4.320 -0.156 0.000 0.243 131 A C -2.111 175.525 177.584 0.085 0.000 1.076 131 A CA -0.976 51.122 52.037 0.101 0.000 0.773 131 A CB -0.415 18.640 19.000 0.092 0.000 1.010 131 A HN 0.410 nan 8.150 nan 0.000 0.493 132 P HA 0.048 nan 4.420 nan 0.000 0.263 132 P C -0.282 177.056 177.300 0.064 0.000 1.175 132 P CA 0.513 63.631 63.100 0.030 0.000 0.761 132 P CB 0.614 32.321 31.700 0.013 0.000 0.794 133 S N 1.804 117.523 115.700 0.032 0.000 2.526 133 S HA 0.424 4.800 4.470 -0.156 0.000 0.293 133 S C -0.367 174.237 174.600 0.007 0.000 1.092 133 S CA -0.561 57.664 58.200 0.042 0.000 0.980 133 S CB 1.033 64.264 63.200 0.052 0.000 1.048 133 S HN 0.379 nan 8.310 nan 0.000 0.483 134 S N 2.298 117.996 115.700 -0.004 0.000 2.580 134 S HA 0.249 4.625 4.470 -0.156 0.000 0.274 134 S C 1.213 175.814 174.600 0.001 0.000 1.329 134 S CA -0.326 57.865 58.200 -0.014 0.000 1.036 134 S CB 0.799 63.983 63.200 -0.026 0.000 0.919 134 S HN 0.827 nan 8.310 nan 0.000 0.515 135 K N 1.928 122.325 120.400 -0.004 0.000 2.097 135 K HA -0.032 4.194 4.320 -0.156 0.000 0.205 135 K C 0.503 177.106 176.600 0.005 0.000 1.050 135 K CA 1.157 57.446 56.287 0.002 0.000 0.938 135 K CB -0.097 32.402 32.500 -0.002 0.000 0.718 135 K HN 0.699 nan 8.250 nan 0.000 0.442 136 S N -2.559 113.143 115.700 0.002 0.000 2.671 136 S HA 0.080 4.457 4.470 -0.156 0.000 0.277 136 S C 0.657 175.258 174.600 0.003 0.000 1.165 136 S CA -0.509 57.693 58.200 0.003 0.000 0.822 136 S CB 1.133 64.331 63.200 -0.002 0.000 1.150 136 S HN 0.027 nan 8.310 nan 0.000 0.479 137 T N 0.846 115.398 114.554 -0.003 0.000 2.929 137 T HA -0.101 4.155 4.350 -0.156 0.000 0.271 137 T C 1.830 176.517 174.700 -0.021 0.000 1.085 137 T CA 2.372 64.463 62.100 -0.016 0.000 1.125 137 T CB -1.098 67.741 68.868 -0.049 0.000 0.874 137 T HN 0.870 nan 8.240 nan 0.000 0.494 138 S N -0.328 115.362 115.700 -0.017 0.000 2.428 138 S HA 0.357 4.733 4.470 -0.156 0.000 0.230 138 S C 1.432 176.027 174.600 -0.009 0.000 1.014 138 S CA 0.675 58.866 58.200 -0.014 0.000 0.957 138 S CB -0.990 62.203 63.200 -0.012 0.000 0.784 138 S HN 1.155 nan 8.310 nan 0.000 0.499 139 G N -0.200 108.595 108.800 -0.009 0.000 2.855 139 G HA2 0.333 4.199 3.960 -0.156 0.000 0.352 139 G HA3 0.333 4.199 3.960 -0.156 0.000 0.352 139 G C 0.563 175.459 174.900 -0.007 0.000 1.415 139 G CA -0.127 44.967 45.100 -0.010 0.000 0.871 139 G HN 1.715 nan 8.290 nan 0.000 0.543 140 G N -2.734 106.062 108.800 -0.007 0.000 3.033 140 G HA2 0.307 4.173 3.960 -0.156 0.000 0.196 140 G HA3 0.307 4.173 3.960 -0.156 0.000 0.196 140 G C 0.299 175.192 174.900 -0.011 0.000 1.078 140 G CA 0.914 46.011 45.100 -0.005 0.000 0.805 140 G HN 2.111 nan 8.290 nan 0.000 0.472 141 T N 0.913 115.457 114.554 -0.017 0.000 2.881 141 T HA 0.778 5.034 4.350 -0.156 0.000 0.290 141 T C -0.422 174.256 174.700 -0.036 0.000 1.000 141 T CA 0.446 62.529 62.100 -0.028 0.000 0.978 141 T CB 1.930 70.784 68.868 -0.024 0.000 0.997 141 T HN 1.445 nan 8.240 nan 0.000 0.443 142 A N 1.943 124.728 122.820 -0.058 0.000 2.365 142 A HA 0.934 5.160 4.320 -0.156 0.000 0.318 142 A C -0.410 177.114 177.584 -0.100 0.000 1.091 142 A CA -0.887 51.109 52.037 -0.067 0.000 0.763 142 A CB 1.197 20.154 19.000 -0.071 0.000 1.248 142 A HN 1.076 nan 8.150 nan 0.000 0.442 143 A N 1.425 124.201 122.820 -0.073 0.000 2.317 143 A HA 0.785 5.011 4.320 -0.156 0.000 0.327 143 A C -0.470 177.060 177.584 -0.090 0.000 1.178 143 A CA -0.401 51.584 52.037 -0.087 0.000 0.817 143 A CB 0.315 19.302 19.000 -0.022 0.000 1.189 143 A HN 1.890 nan 8.150 nan 0.000 0.489 144 L N -0.145 120.984 121.223 -0.157 0.000 2.341 144 L HA 1.098 5.344 4.340 -0.156 0.000 0.254 144 L C 0.075 176.909 176.870 -0.061 0.000 1.040 144 L CA -0.135 54.645 54.840 -0.101 0.000 0.837 144 L CB 1.545 43.503 42.059 -0.169 0.000 1.425 144 L HN 1.190 nan 8.230 nan 0.000 0.414 145 G N -1.417 107.472 108.800 0.148 0.000 2.490 145 G HA2 0.558 4.424 3.960 -0.156 0.000 0.308 145 G HA3 0.558 4.424 3.960 -0.156 0.000 0.308 145 G C -2.024 173.178 174.900 0.504 0.000 1.286 145 G CA -0.363 44.977 45.100 0.400 0.000 0.825 145 G HN 0.808 nan 8.290 nan 0.000 0.479 146 c N -0.500 118.371 118.600 0.451 0.000 2.547 146 c HA 0.720 5.196 4.570 -0.156 0.000 0.313 146 c C -0.645 173.565 174.090 0.200 0.000 1.191 146 c CA -0.567 55.904 56.329 0.235 0.000 1.474 146 c CB 0.871 43.406 42.510 0.041 0.000 2.081 146 c HN 0.774 nan 8.230 nan 0.000 0.476 147 L N 4.305 125.636 121.223 0.180 0.000 2.265 147 L HA 0.674 4.920 4.340 -0.156 0.000 0.289 147 L C -0.580 176.350 176.870 0.099 0.000 1.033 147 L CA 0.133 55.082 54.840 0.181 0.000 0.814 147 L CB 1.149 43.358 42.059 0.252 0.000 1.203 147 L HN 0.511 nan 8.230 nan 0.000 0.423 148 V N 6.021 125.991 119.914 0.094 0.000 2.277 148 V HA 0.414 4.440 4.120 -0.156 0.000 0.269 148 V C 0.138 176.329 176.094 0.160 0.000 1.036 148 V CA -0.596 61.724 62.300 0.033 0.000 0.821 148 V CB 0.648 32.461 31.823 -0.015 0.000 1.052 148 V HN 0.704 nan 8.190 nan 0.000 0.462 149 K N 3.137 123.597 120.400 0.099 0.000 2.221 149 K HA 0.408 4.634 4.320 -0.156 0.000 0.258 149 K C -0.764 175.937 176.600 0.168 0.000 0.944 149 K CA -0.543 55.846 56.287 0.170 0.000 0.823 149 K CB 0.993 33.627 32.500 0.223 0.000 1.113 149 K HN 0.679 nan 8.250 nan 0.000 0.431 150 D N 2.591 123.071 120.400 0.133 0.000 2.872 150 D HA -0.208 4.338 4.640 -0.156 0.000 0.248 150 D C -1.129 175.240 176.300 0.114 0.000 1.104 150 D CA 1.100 55.142 54.000 0.069 0.000 0.784 150 D CB -1.343 39.504 40.800 0.078 0.000 1.036 150 D HN 0.488 nan 8.370 nan 0.000 0.426 151 Y N -1.349 118.980 120.300 0.049 0.000 2.598 151 Y HA 0.823 5.278 4.550 -0.159 0.000 0.340 151 Y C -0.991 175.055 175.900 0.243 0.000 1.038 151 Y CA -1.724 56.364 58.100 -0.019 0.000 1.100 151 Y CB 1.582 39.806 38.460 -0.393 0.000 1.281 151 Y HN -0.019 nan 8.280 nan 0.000 0.488 152 F N 3.255 123.350 119.950 0.242 0.000 2.635 152 F HA 0.672 5.106 4.527 -0.154 0.000 0.314 152 F C -3.047 173.017 175.800 0.439 0.000 1.119 152 F CA -2.154 56.040 58.000 0.323 0.000 1.000 152 F CB 2.447 41.556 39.000 0.183 0.000 1.278 152 F HN 0.459 nan 8.300 nan 0.000 0.446 153 P HA 0.264 nan 4.420 nan 0.000 0.310 153 P C -1.030 176.244 177.300 -0.043 0.000 1.309 153 P CA -0.279 62.385 63.100 -0.727 0.000 0.769 153 P CB 1.217 32.397 31.700 -0.868 0.000 1.327 154 E N 0.177 120.197 120.200 -0.300 0.000 2.409 154 E HA 0.165 4.421 4.350 -0.156 0.000 0.257 154 E C -1.810 174.755 176.600 -0.058 0.000 1.150 154 E CA -1.103 55.202 56.400 -0.159 0.000 0.942 154 E CB -0.423 29.049 29.700 -0.379 0.000 0.979 154 E HN 0.442 nan 8.360 nan 0.000 0.447 155 P HA 0.228 nan 4.420 nan 0.000 0.288 155 P C -1.031 176.280 177.300 0.019 0.000 1.297 155 P CA -0.568 62.530 63.100 -0.002 0.000 0.864 155 P CB 1.262 32.946 31.700 -0.027 0.000 1.237 156 V N -3.131 116.742 119.914 -0.068 0.000 2.864 156 V HA 0.844 4.870 4.120 -0.156 0.000 0.314 156 V C -0.205 175.837 176.094 -0.087 0.000 1.073 156 V CA -0.735 61.477 62.300 -0.146 0.000 0.956 156 V CB 1.178 32.752 31.823 -0.414 0.000 1.023 156 V HN 0.754 nan 8.190 nan 0.000 0.435 157 T N 0.465 114.968 114.554 -0.084 0.000 2.859 157 T HA 0.841 5.097 4.350 -0.156 0.000 0.281 157 T C -0.592 174.055 174.700 -0.088 0.000 1.005 157 T CA -0.707 61.356 62.100 -0.062 0.000 1.025 157 T CB 1.550 70.389 68.868 -0.048 0.000 0.977 157 T HN 1.036 nan 8.240 nan 0.000 0.458 158 V N 2.588 122.459 119.914 -0.072 0.000 2.686 158 V HA 0.757 4.784 4.120 -0.156 0.000 0.306 158 V C -0.023 176.010 176.094 -0.102 0.000 1.065 158 V CA -0.805 61.420 62.300 -0.125 0.000 0.894 158 V CB 1.655 33.416 31.823 -0.103 0.000 1.004 158 V HN 1.309 nan 8.190 nan 0.000 0.424 159 S N 2.364 117.956 115.700 -0.180 0.000 2.704 159 S HA 0.854 5.230 4.470 -0.156 0.000 0.296 159 S C -1.756 172.685 174.600 -0.263 0.000 1.138 159 S CA -0.831 57.315 58.200 -0.091 0.000 0.875 159 S CB 2.027 65.213 63.200 -0.025 0.000 1.151 159 S HN 0.537 nan 8.310 nan 0.000 0.500 160 W N 0.673 121.990 121.300 0.027 0.000 2.739 160 W HA 0.537 5.101 4.660 -0.160 0.000 0.331 160 W C -0.306 176.241 176.519 0.046 0.000 1.049 160 W CA -0.246 57.130 57.345 0.052 0.000 1.234 160 W CB 0.989 30.491 29.460 0.070 0.000 1.404 160 W HN 0.833 nan 8.180 nan 0.000 0.477 161 N N 1.830 120.682 118.700 0.253 0.000 2.716 161 N HA -0.242 4.404 4.740 -0.156 0.000 0.250 161 N C 0.179 175.738 175.510 0.082 0.000 1.033 161 N CA 1.679 54.817 53.050 0.147 0.000 0.727 161 N CB -1.696 36.882 38.487 0.152 0.000 0.950 161 N HN 0.519 nan 8.380 nan 0.000 0.541 162 S N -2.834 112.894 115.700 0.047 0.000 3.587 162 S HA -0.137 4.239 4.470 -0.156 0.000 0.337 162 S C 1.330 175.951 174.600 0.035 0.000 1.119 162 S CA 1.751 59.964 58.200 0.021 0.000 0.976 162 S CB -1.536 61.671 63.200 0.011 0.000 0.922 162 S HN 1.688 nan 8.310 nan 0.000 0.503 163 G N -0.607 108.231 108.800 0.063 0.000 2.175 163 G HA2 -0.129 3.737 3.960 -0.156 0.000 0.244 163 G HA3 -0.129 3.737 3.960 -0.156 0.000 0.244 163 G C 0.846 175.788 174.900 0.070 0.000 0.982 163 G CA 0.901 46.040 45.100 0.066 0.000 0.641 163 G HN 1.659 nan 8.290 nan 0.000 0.527 164 A N -0.917 121.947 122.820 0.074 0.000 2.014 164 A HA 0.540 4.766 4.320 -0.156 0.000 0.218 164 A C 1.216 178.845 177.584 0.075 0.000 1.163 164 A CA 1.717 53.790 52.037 0.061 0.000 0.652 164 A CB 0.051 19.079 19.000 0.047 0.000 0.808 164 A HN 1.354 nan 8.150 nan 0.000 0.449 165 L N 0.676 121.972 121.223 0.123 0.000 2.280 165 L HA 0.513 4.760 4.340 -0.156 0.000 0.287 165 L C 0.790 177.725 176.870 0.107 0.000 1.023 165 L CA 0.897 55.810 54.840 0.121 0.000 0.819 165 L CB 1.495 43.667 42.059 0.189 0.000 1.212 165 L HN 0.278 nan 8.230 nan 0.000 0.420 166 T N -0.862 113.716 114.554 0.039 0.000 3.048 166 T HA 0.159 4.415 4.350 -0.156 0.000 0.254 166 T C 0.769 175.438 174.700 -0.052 0.000 0.942 166 T CA 0.472 62.581 62.100 0.014 0.000 0.931 166 T CB -0.203 68.675 68.868 0.018 0.000 1.220 166 T HN 0.495 nan 8.240 nan 0.000 0.503 167 S N 0.946 116.613 115.700 -0.054 0.000 2.537 167 S HA 0.437 4.813 4.470 -0.156 0.000 0.286 167 S C 1.653 176.164 174.600 -0.149 0.000 1.299 167 S CA 0.825 58.974 58.200 -0.085 0.000 1.067 167 S CB -0.480 62.688 63.200 -0.053 0.000 0.864 167 S HN 1.551 nan 8.310 nan 0.000 0.494 168 G N 2.964 111.641 108.800 -0.205 0.000 2.184 168 G HA2 -0.231 3.636 3.960 -0.156 0.000 0.264 168 G HA3 -0.231 3.636 3.960 -0.156 0.000 0.264 168 G C 0.133 174.760 174.900 -0.454 0.000 0.975 168 G CA 0.163 45.086 45.100 -0.294 0.000 0.642 168 G HN 1.025 nan 8.290 nan 0.000 0.536 169 V N 2.520 122.195 119.914 -0.399 0.000 2.555 169 V HA 0.450 4.476 4.120 -0.156 0.000 0.286 169 V C 0.225 176.037 176.094 -0.469 0.000 1.044 169 V CA -0.350 61.740 62.300 -0.350 0.000 1.026 169 V CB 1.191 32.939 31.823 -0.125 0.000 0.981 169 V HN 0.354 nan 8.190 nan 0.000 0.480 170 H N 2.366 121.365 119.070 -0.118 0.000 2.800 170 H HA 0.360 4.820 4.556 -0.159 0.000 0.322 170 H C -0.279 174.912 175.328 -0.228 0.000 0.979 170 H CA -0.462 55.436 56.048 -0.250 0.000 1.277 170 H CB 1.707 31.213 29.762 -0.427 0.000 1.484 170 H HN 0.537 nan 8.280 nan 0.000 0.512 171 T N 4.988 119.519 114.554 -0.038 0.000 2.733 171 T HA 0.274 4.530 4.350 -0.156 0.000 0.294 171 T C 0.429 175.104 174.700 -0.041 0.000 0.956 171 T CA -0.428 61.701 62.100 0.048 0.000 0.987 171 T CB 0.046 68.981 68.868 0.111 0.000 0.920 171 T HN 0.173 nan 8.240 nan 0.000 0.470 172 F N 3.869 123.900 119.950 0.135 0.000 2.382 172 F HA 0.365 4.800 4.527 -0.153 0.000 0.331 172 F C -1.596 174.265 175.800 0.100 0.000 1.121 172 F CA -2.316 55.747 58.000 0.105 0.000 1.183 172 F CB 0.088 39.147 39.000 0.097 0.000 1.207 172 F HN 0.347 nan 8.300 nan 0.000 0.555 173 P HA 0.118 nan 4.420 nan 0.000 0.266 173 P C -0.895 176.538 177.300 0.222 0.000 1.195 173 P CA -0.271 62.947 63.100 0.197 0.000 0.768 173 P CB 0.404 32.200 31.700 0.161 0.000 0.838 174 A N 2.898 125.839 122.820 0.201 0.000 2.445 174 A HA 0.289 4.516 4.320 -0.156 0.000 0.242 174 A C -0.097 177.634 177.584 0.244 0.000 1.075 174 A CA -0.123 52.059 52.037 0.241 0.000 0.777 174 A CB 0.005 19.144 19.000 0.231 0.000 1.013 174 A HN 0.388 nan 8.150 nan 0.000 0.493 175 V N 3.091 123.135 119.914 0.217 0.000 2.398 175 V HA 0.285 4.312 4.120 -0.156 0.000 0.286 175 V C -0.188 175.960 176.094 0.090 0.000 1.026 175 V CA -0.483 61.901 62.300 0.141 0.000 0.868 175 V CB 1.215 33.078 31.823 0.067 0.000 0.982 175 V HN 0.772 nan 8.190 nan 0.000 0.443 176 L N 6.067 127.286 121.223 -0.006 0.000 2.281 176 L HA 0.421 4.667 4.340 -0.156 0.000 0.285 176 L C 0.256 177.005 176.870 -0.202 0.000 1.074 176 L CA 0.600 55.239 54.840 -0.334 0.000 0.817 176 L CB 0.920 42.745 42.059 -0.390 0.000 1.168 176 L HN 0.709 nan 8.230 nan 0.000 0.434 177 Q N 2.411 122.077 119.800 -0.222 0.000 2.249 177 Q HA 0.288 4.534 4.340 -0.156 0.000 0.226 177 Q C 1.133 177.053 176.000 -0.132 0.000 0.983 177 Q CA -0.396 55.327 55.803 -0.134 0.000 0.930 177 Q CB 1.072 29.746 28.738 -0.107 0.000 1.193 177 Q HN 0.739 nan 8.270 nan 0.000 0.508 178 S N 0.394 116.040 115.700 -0.090 0.000 2.419 178 S HA -0.167 4.210 4.470 -0.156 0.000 0.235 178 S C 1.831 176.375 174.600 -0.094 0.000 1.019 178 S CA 1.467 59.619 58.200 -0.080 0.000 0.982 178 S CB -0.246 62.920 63.200 -0.056 0.000 0.789 178 S HN 0.745 nan 8.310 nan 0.000 0.490 179 S N 0.662 116.302 115.700 -0.101 0.000 2.507 179 S HA 0.173 4.549 4.470 -0.156 0.000 0.235 179 S C 1.588 176.093 174.600 -0.159 0.000 0.988 179 S CA 0.905 59.041 58.200 -0.108 0.000 0.944 179 S CB -0.500 62.647 63.200 -0.087 0.000 0.762 179 S HN 0.823 nan 8.310 nan 0.000 0.526 180 G N 0.390 109.070 108.800 -0.199 0.000 2.141 180 G HA2 -0.194 3.673 3.960 -0.156 0.000 0.242 180 G HA3 -0.194 3.673 3.960 -0.156 0.000 0.242 180 G C -0.186 174.519 174.900 -0.326 0.000 0.982 180 G CA 0.309 45.241 45.100 -0.280 0.000 0.662 180 G HN 0.563 nan 8.290 nan 0.000 0.527 181 L N -0.679 120.384 121.223 -0.267 0.000 2.342 181 L HA 0.713 4.959 4.340 -0.156 0.000 0.271 181 L C 0.166 176.827 176.870 -0.348 0.000 1.008 181 L CA -1.579 53.139 54.840 -0.203 0.000 0.818 181 L CB 1.309 43.311 42.059 -0.094 0.000 1.296 181 L HN 0.048 nan 8.230 nan 0.000 0.427 182 Y N 0.276 120.366 120.300 -0.349 0.000 2.335 182 Y HA 0.515 4.972 4.550 -0.155 0.000 0.323 182 Y C 0.515 176.097 175.900 -0.530 0.000 1.224 182 Y CA -0.055 57.724 58.100 -0.536 0.000 1.241 182 Y CB 1.938 39.835 38.460 -0.939 0.000 1.235 182 Y HN 0.492 nan 8.280 nan 0.000 0.492 183 S N 2.361 118.051 115.700 -0.018 0.000 2.546 183 S HA 0.826 5.202 4.470 -0.156 0.000 0.274 183 S C -1.795 172.948 174.600 0.239 0.000 1.121 183 S CA -0.637 57.652 58.200 0.148 0.000 0.887 183 S CB 0.704 63.966 63.200 0.103 0.000 1.094 183 S HN 0.590 nan 8.310 nan 0.000 0.474 184 L N 1.135 122.538 121.223 0.301 0.000 2.491 184 L HA 0.992 5.239 4.340 -0.156 0.000 0.254 184 L C -0.603 176.401 176.870 0.222 0.000 1.048 184 L CA -0.641 54.351 54.840 0.253 0.000 0.855 184 L CB 1.388 43.620 42.059 0.287 0.000 1.466 184 L HN 0.632 nan 8.230 nan 0.000 0.409 185 S N -0.461 115.393 115.700 0.256 0.000 2.566 185 S HA 0.880 5.256 4.470 -0.156 0.000 0.298 185 S C -0.534 174.330 174.600 0.439 0.000 1.083 185 S CA -0.463 57.912 58.200 0.292 0.000 0.978 185 S CB 1.549 64.876 63.200 0.211 0.000 1.073 185 S HN 1.040 nan 8.310 nan 0.000 0.491 186 S N 0.771 116.714 115.700 0.404 0.000 2.561 186 S HA 0.729 5.106 4.470 -0.156 0.000 0.303 186 S C -0.610 174.304 174.600 0.524 0.000 1.110 186 S CA -0.479 58.000 58.200 0.465 0.000 1.034 186 S CB 0.593 64.064 63.200 0.453 0.000 1.010 186 S HN 1.536 nan 8.310 nan 0.000 0.482 187 V N 2.332 122.470 119.914 0.373 0.000 3.074 187 V HA 1.013 5.039 4.120 -0.156 0.000 0.314 187 V C -0.716 175.293 176.094 -0.142 0.000 1.117 187 V CA -0.706 61.691 62.300 0.162 0.000 1.014 187 V CB 1.531 33.491 31.823 0.229 0.000 1.057 187 V HN 0.746 nan 8.190 nan 0.000 0.438 188 V N 1.851 121.541 119.914 -0.374 0.000 2.932 188 V HA 0.805 4.831 4.120 -0.156 0.000 0.307 188 V C -0.160 175.718 176.094 -0.360 0.000 1.147 188 V CA 0.509 62.516 62.300 -0.487 0.000 0.951 188 V CB 2.671 33.975 31.823 -0.865 0.000 1.031 188 V HN 1.490 nan 8.190 nan 0.000 0.426 189 T N 3.422 117.817 114.554 -0.265 0.000 2.867 189 T HA 0.840 5.096 4.350 -0.156 0.000 0.282 189 T C -0.431 174.143 174.700 -0.211 0.000 1.000 189 T CA -0.245 61.737 62.100 -0.196 0.000 1.042 189 T CB 1.398 70.205 68.868 -0.102 0.000 0.973 189 T HN 1.618 nan 8.240 nan 0.000 0.465 190 V N -1.160 118.636 119.914 -0.198 0.000 3.114 190 V HA 0.796 4.822 4.120 -0.156 0.000 0.308 190 V C -3.237 172.813 176.094 -0.075 0.000 1.168 190 V CA -3.235 58.976 62.300 -0.148 0.000 1.015 190 V CB 1.505 33.181 31.823 -0.245 0.000 1.050 190 V HN 0.668 nan 8.190 nan 0.000 0.433 191 P HA 0.204 nan 4.420 nan 0.000 0.268 191 P C 1.051 178.356 177.300 0.008 0.000 1.204 191 P CA 0.522 63.621 63.100 -0.002 0.000 0.768 191 P CB 1.005 32.715 31.700 0.017 0.000 0.842 192 S N 1.681 117.381 115.700 0.001 0.000 2.383 192 S HA -0.201 4.175 4.470 -0.156 0.000 0.229 192 S C 1.859 176.476 174.600 0.027 0.000 1.030 192 S CA 1.594 59.799 58.200 0.007 0.000 1.002 192 S CB -1.558 61.642 63.200 -0.000 0.000 0.829 192 S HN 0.540 nan 8.310 nan 0.000 0.467 193 S N 2.406 118.123 115.700 0.028 0.000 2.440 193 S HA -0.135 4.241 4.470 -0.156 0.000 0.238 193 S C 1.931 176.559 174.600 0.047 0.000 1.010 193 S CA 1.292 59.511 58.200 0.032 0.000 0.972 193 S CB -1.027 62.188 63.200 0.025 0.000 0.774 193 S HN 0.862 nan 8.310 nan 0.000 0.501 194 S N 1.207 116.950 115.700 0.072 0.000 2.528 194 S HA 0.253 4.629 4.470 -0.156 0.000 0.219 194 S C 1.699 176.385 174.600 0.144 0.000 0.985 194 S CA 0.022 58.286 58.200 0.106 0.000 0.914 194 S CB -0.675 62.626 63.200 0.168 0.000 0.776 194 S HN 0.526 nan 8.310 nan 0.000 0.526 195 L N 1.165 122.469 121.223 0.135 0.000 2.141 195 L HA 0.049 4.295 4.340 -0.156 0.000 0.209 195 L C 2.823 179.760 176.870 0.112 0.000 1.094 195 L CA 1.244 56.179 54.840 0.158 0.000 0.763 195 L CB -1.011 41.109 42.059 0.102 0.000 0.908 195 L HN 0.558 nan 8.230 nan 0.000 0.437 196 G N -0.961 107.880 108.800 0.068 0.000 2.484 196 G HA2 -0.170 3.696 3.960 -0.156 0.000 0.218 196 G HA3 -0.170 3.696 3.960 -0.156 0.000 0.218 196 G C 1.501 176.419 174.900 0.029 0.000 1.130 196 G CA 1.269 46.395 45.100 0.043 0.000 0.784 196 G HN 0.474 nan 8.290 nan 0.000 0.543 197 T N -3.783 110.784 114.554 0.022 0.000 2.966 197 T HA 0.254 4.510 4.350 -0.156 0.000 0.254 197 T C 0.708 175.381 174.700 -0.044 0.000 0.961 197 T CA -0.142 61.955 62.100 -0.006 0.000 0.915 197 T CB 0.310 69.174 68.868 -0.006 0.000 1.186 197 T HN 0.112 nan 8.240 nan 0.000 0.505 198 Q N 2.732 122.487 119.800 -0.074 0.000 2.274 198 Q HA 0.490 4.736 4.340 -0.156 0.000 0.256 198 Q C -0.820 174.960 176.000 -0.367 0.000 0.927 198 Q CA 0.059 55.715 55.803 -0.246 0.000 0.939 198 Q CB 0.991 29.523 28.738 -0.343 0.000 1.201 198 Q HN 0.226 nan 8.270 nan 0.000 0.426 199 T N 4.907 119.267 114.554 -0.323 0.000 2.869 199 T HA 0.309 4.565 4.350 -0.156 0.000 0.295 199 T C -0.969 173.504 174.700 -0.379 0.000 0.987 199 T CA 0.185 62.158 62.100 -0.213 0.000 1.109 199 T CB 0.112 68.930 68.868 -0.082 0.000 0.932 199 T HN 0.383 nan 8.240 nan 0.000 0.518 200 Y N 2.532 122.909 120.300 0.129 0.000 2.326 200 Y HA 0.570 5.026 4.550 -0.157 0.000 0.331 200 Y C 0.119 176.191 175.900 0.286 0.000 0.962 200 Y CA -1.009 57.228 58.100 0.228 0.000 1.167 200 Y CB 0.904 39.485 38.460 0.201 0.000 1.148 200 Y HN 0.453 nan 8.280 nan 0.000 0.463 201 I N 3.939 124.752 120.570 0.405 0.000 2.466 201 I HA 0.374 4.450 4.170 -0.156 0.000 0.289 201 I C -0.635 175.452 176.117 -0.050 0.000 1.026 201 I CA -0.945 60.456 61.300 0.168 0.000 1.078 201 I CB 1.384 39.424 38.000 0.066 0.000 1.249 201 I HN 0.658 nan 8.210 nan 0.000 0.429 202 c N 2.928 121.270 118.600 -0.430 0.000 2.307 202 c HA 0.571 5.047 4.570 -0.156 0.000 0.340 202 c C -0.155 173.653 174.090 -0.471 0.000 1.275 202 c CA -0.853 54.901 56.329 -0.959 0.000 1.811 202 c CB -0.732 40.958 42.510 -1.366 0.000 2.372 202 c HN 0.789 nan 8.230 nan 0.000 0.531 203 N N 2.221 120.677 118.700 -0.405 0.000 2.437 203 N HA 0.577 5.223 4.740 -0.156 0.000 0.259 203 N C -0.923 174.451 175.510 -0.226 0.000 0.983 203 N CA -0.442 52.469 53.050 -0.231 0.000 0.937 203 N CB 1.648 40.045 38.487 -0.149 0.000 1.122 203 N HN 0.649 nan 8.380 nan 0.000 0.499 204 V N 2.096 121.899 119.914 -0.185 0.000 2.495 204 V HA 0.456 4.482 4.120 -0.156 0.000 0.298 204 V C -0.418 175.604 176.094 -0.120 0.000 1.031 204 V CA -0.787 61.412 62.300 -0.167 0.000 0.871 204 V CB 1.609 33.324 31.823 -0.181 0.000 0.988 204 V HN 0.675 nan 8.190 nan 0.000 0.432 205 N N 2.201 120.837 118.700 -0.106 0.000 2.410 205 N HA 0.283 4.929 4.740 -0.156 0.000 0.287 205 N C -1.115 174.364 175.510 -0.052 0.000 1.044 205 N CA -0.449 52.557 53.050 -0.072 0.000 0.881 205 N CB 1.406 39.854 38.487 -0.065 0.000 1.405 205 N HN 0.868 nan 8.380 nan 0.000 0.490 206 H N 3.978 122.954 119.070 -0.156 0.000 2.643 206 H HA 0.226 4.687 4.556 -0.158 0.000 0.259 206 H C 0.443 175.715 175.328 -0.093 0.000 1.298 206 H CA -0.227 55.721 56.048 -0.167 0.000 1.301 206 H CB 0.750 30.389 29.762 -0.206 0.000 1.422 206 H HN 0.541 nan 8.280 nan 0.000 0.521 207 K N 2.884 123.122 120.400 -0.270 0.000 2.032 207 K HA -0.105 4.121 4.320 -0.156 0.000 0.209 207 K C -0.965 175.458 176.600 -0.295 0.000 1.048 207 K CA 1.399 57.551 56.287 -0.226 0.000 0.927 207 K CB -0.641 31.773 32.500 -0.144 0.000 0.712 207 K HN 0.467 nan 8.250 nan 0.000 0.441 208 P HA -0.165 nan 4.420 nan 0.000 0.217 208 P C 1.074 178.242 177.300 -0.220 0.000 1.148 208 P CA 1.549 64.450 63.100 -0.332 0.000 0.828 208 P CB 0.056 31.539 31.700 -0.362 0.000 0.783 209 S N -2.635 112.905 115.700 -0.266 0.000 2.557 209 S HA 0.122 4.498 4.470 -0.156 0.000 0.223 209 S C 0.504 175.105 174.600 0.001 0.000 0.969 209 S CA -0.215 57.989 58.200 0.006 0.000 0.927 209 S CB -1.292 62.057 63.200 0.249 0.000 0.806 209 S HN 0.079 nan 8.310 nan 0.000 0.489 210 N N 0.727 119.391 118.700 -0.061 0.000 2.708 210 N HA -0.134 4.512 4.740 -0.156 0.000 0.249 210 N C -1.057 174.447 175.510 -0.011 0.000 1.097 210 N CA 1.101 54.128 53.050 -0.037 0.000 0.710 210 N CB -1.886 36.588 38.487 -0.021 0.000 1.032 210 N HN 0.432 nan 8.380 nan 0.000 0.551 211 T N 0.766 115.326 114.554 0.011 0.000 2.749 211 T HA 0.366 4.622 4.350 -0.156 0.000 0.287 211 T C 0.169 174.863 174.700 -0.010 0.000 0.970 211 T CA -0.367 61.745 62.100 0.020 0.000 0.980 211 T CB 1.702 70.607 68.868 0.062 0.000 0.924 211 T HN 0.136 nan 8.240 nan 0.000 0.456 212 K N 3.176 123.560 120.400 -0.027 0.000 2.578 212 K HA 0.623 4.849 4.320 -0.156 0.000 0.250 212 K C -1.738 174.831 176.600 -0.050 0.000 0.955 212 K CA -0.570 55.690 56.287 -0.044 0.000 0.825 212 K CB 1.279 33.755 32.500 -0.039 0.000 1.151 212 K HN 0.378 nan 8.250 nan 0.000 0.432 213 V N 3.353 123.225 119.914 -0.071 0.000 2.709 213 V HA 0.373 4.399 4.120 -0.156 0.000 0.308 213 V C -1.223 174.817 176.094 -0.091 0.000 1.062 213 V CA -0.899 61.356 62.300 -0.076 0.000 0.901 213 V CB 2.166 33.934 31.823 -0.092 0.000 1.003 213 V HN 0.782 nan 8.190 nan 0.000 0.425 214 D N 3.578 123.934 120.400 -0.073 0.000 2.425 214 D HA 0.400 4.946 4.640 -0.156 0.000 0.240 214 D C -0.604 175.660 176.300 -0.061 0.000 1.080 214 D CA -0.593 53.360 54.000 -0.079 0.000 0.836 214 D CB 2.431 43.198 40.800 -0.055 0.000 1.125 214 D HN 0.305 nan 8.370 nan 0.000 0.525 215 K N 2.002 122.354 120.400 -0.080 0.000 2.339 215 K HA 0.205 4.431 4.320 -0.156 0.000 0.264 215 K C -0.527 176.081 176.600 0.013 0.000 0.986 215 K CA -0.700 55.567 56.287 -0.034 0.000 0.866 215 K CB 1.097 33.568 32.500 -0.048 0.000 1.103 215 K HN 0.102 nan 8.250 nan 0.000 0.441 216 K N 3.144 123.575 120.400 0.052 0.000 2.322 216 K HA 0.253 4.479 4.320 -0.156 0.000 0.283 216 K C -0.984 175.702 176.600 0.143 0.000 1.042 216 K CA -0.518 55.831 56.287 0.103 0.000 0.958 216 K CB 0.710 33.258 32.500 0.081 0.000 0.984 216 K HN 0.355 nan 8.250 nan 0.000 0.473 217 V N 5.077 125.123 119.914 0.221 0.000 2.313 217 V HA 0.205 4.231 4.120 -0.156 0.000 0.278 217 V C -0.412 175.807 176.094 0.209 0.000 1.017 217 V CA -0.646 61.793 62.300 0.232 0.000 0.823 217 V CB 1.017 33.038 31.823 0.330 0.000 1.010 217 V HN 0.827 nan 8.190 nan 0.000 0.443 218 E N 5.567 125.859 120.200 0.153 0.000 2.214 218 E HA 0.447 4.703 4.350 -0.156 0.000 0.274 218 E C -2.452 174.219 176.600 0.118 0.000 0.977 218 E CA -1.912 54.566 56.400 0.131 0.000 0.827 218 E CB 1.597 31.355 29.700 0.095 0.000 1.130 218 E HN 0.453 nan 8.360 nan 0.000 0.394 219 P HA -0.043 nan 4.420 nan 0.000 0.267 219 P C -0.716 176.637 177.300 0.089 0.000 1.200 219 P CA 0.139 63.311 63.100 0.120 0.000 0.772 219 P CB 0.463 32.241 31.700 0.129 0.000 0.855 220 K N 1.030 121.477 120.400 0.078 0.000 2.414 220 K HA 0.081 4.307 4.320 -0.156 0.000 0.272 220 K C 1.301 177.856 176.600 -0.075 0.000 0.993 220 K CA 0.112 56.369 56.287 -0.050 0.000 0.964 220 K CB 0.149 32.520 32.500 -0.214 0.000 0.925 220 K HN 0.362 nan 8.250 nan 0.000 0.487 221 S N 0.443 116.087 115.700 -0.093 0.000 2.406 221 S HA -0.078 4.298 4.470 -0.156 0.000 0.228 221 S C 0.882 175.412 174.600 -0.117 0.000 1.020 221 S CA 0.619 58.778 58.200 -0.069 0.000 0.965 221 S CB -0.279 62.889 63.200 -0.055 0.000 0.798 221 S HN 0.801 nan 8.310 nan 0.000 0.488 222 C N 0.347 119.494 119.300 -0.254 0.000 2.797 222 C HA 0.897 5.263 4.460 -0.156 0.000 0.306 222 C C -0.650 174.006 174.990 -0.556 0.000 1.207 222 C CA -1.168 57.682 59.018 -0.281 0.000 1.507 222 C CB 0.662 28.270 27.740 -0.220 0.000 2.028 222 C HN 0.428 nan 8.230 nan 0.000 0.475 223 H N -0.984 118.002 119.070 -0.139 0.000 2.906 223 H HA 0.547 5.009 4.556 -0.157 0.000 0.337 223 H C -0.485 174.675 175.328 -0.280 0.000 1.257 223 H CA -0.521 55.459 56.048 -0.114 0.000 1.192 223 H CB 0.991 30.758 29.762 0.008 0.000 1.912 223 H HN 0.791 nan 8.280 nan 0.000 0.573 224 H N -1.373 117.693 119.070 -0.006 0.000 2.505 224 H HA 0.294 4.756 4.556 -0.157 0.000 0.286 224 H C -0.536 174.637 175.328 -0.259 0.000 1.072 224 H CA -0.008 55.948 56.048 -0.155 0.000 1.141 224 H CB 0.132 29.755 29.762 -0.232 0.000 1.550 224 H HN 0.448 nan 8.280 nan 0.000 0.547 225 H N -1.309 117.866 119.070 0.175 0.000 2.946 225 H HA 0.167 4.629 4.556 -0.157 0.000 0.365 225 H C -0.455 174.945 175.328 0.120 0.000 1.197 225 H CA -1.076 55.050 56.048 0.131 0.000 1.131 225 H CB 1.481 31.303 29.762 0.101 0.000 1.849 225 H HN 0.254 nan 8.280 nan 0.000 0.555 226 H N 2.383 121.552 119.070 0.164 0.000 2.897 226 H HA -0.062 4.400 4.556 -0.156 0.000 0.347 226 H C -0.009 175.324 175.328 0.009 0.000 1.068 226 H CA -0.137 55.943 56.048 0.053 0.000 1.426 226 H CB 0.557 30.293 29.762 -0.043 0.000 1.410 226 H HN 0.751 nan 8.280 nan 0.000 0.597 227 H N 1.201 120.008 119.070 -0.439 0.000 3.038 227 H HA 0.004 4.466 4.556 -0.157 0.000 0.338 227 H C 0.298 175.564 175.328 -0.103 0.000 1.041 227 H CA 0.457 56.353 56.048 -0.252 0.000 1.394 227 H CB -0.338 29.259 29.762 -0.274 0.000 1.357 227 H HN 0.801 nan 8.280 nan 0.000 0.600 228 H N 0.000 119.078 119.070 0.014 0.000 2.539 228 H HA 0.000 4.462 4.556 -0.156 0.000 0.296 228 H CA 0.000 56.057 56.048 0.016 0.000 1.023 228 H CB 0.000 29.771 29.762 0.014 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496