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 1dua_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSAEEIKKH EEKWNKYYGV NAFNLPKELF SKVDEKDRQK YPYNTIGNVF DATA SEQUENCE VKGQTSATGV LIGKNTVLTN RHIAKFANGD PSKVSFRPSI NTDDNGNTET DATA SEQUENCE PYGEYEVKEI LQEPFGAGVD LALIRLKPDQ NGVSLGDKIS PAKIGTSNDL DATA SEQUENCE KDGDKLELIG YPFDHKVNQM HRSEIELTTL SRGLRYYGFT VPGNSGSGIF DATA SEQUENCE NSNGELVGIH SSKVSHLDRE HQINYGVGIG NYVKRIINEK NE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 2 V N 0.639 120.505 119.914 -0.080 0.000 3.040 2 V HA 0.542 4.688 4.120 0.045 0.000 0.312 2 V C 0.387 176.441 176.094 -0.065 0.000 1.115 2 V CA -1.104 61.147 62.300 -0.081 0.000 0.998 2 V CB 2.015 33.765 31.823 -0.122 0.000 1.042 2 V HN 0.745 nan 8.190 nan 0.000 0.433 3 S N 1.521 117.191 115.700 -0.049 0.000 2.573 3 S HA 0.353 4.850 4.470 0.045 0.000 0.277 3 S C 1.285 175.861 174.600 -0.039 0.000 1.346 3 S CA 0.121 58.300 58.200 -0.035 0.000 1.034 3 S CB 1.036 64.223 63.200 -0.021 0.000 0.879 3 S HN 1.421 nan 8.310 nan 0.000 0.528 4 A N 0.896 123.701 122.820 -0.026 0.000 2.121 4 A HA -0.061 4.286 4.320 0.045 0.000 0.218 4 A C 1.956 179.532 177.584 -0.013 0.000 1.154 4 A CA 1.084 53.108 52.037 -0.022 0.000 0.679 4 A CB -0.684 18.312 19.000 -0.007 0.000 0.795 4 A HN 0.929 nan 8.150 nan 0.000 0.458 5 E N -0.251 119.944 120.200 -0.008 0.000 2.158 5 E HA -0.131 4.246 4.350 0.045 0.000 0.191 5 E C 1.653 178.258 176.600 0.009 0.000 0.982 5 E CA 0.856 57.259 56.400 0.005 0.000 0.823 5 E CB -0.035 29.669 29.700 0.007 0.000 0.766 5 E HN 0.571 nan 8.360 nan 0.000 0.468 6 E N 0.880 121.075 120.200 -0.008 0.000 2.028 6 E HA -0.151 4.226 4.350 0.045 0.000 0.191 6 E C 2.147 178.744 176.600 -0.005 0.000 0.988 6 E CA 0.725 57.125 56.400 -0.001 0.000 0.799 6 E CB -0.302 29.373 29.700 -0.040 0.000 0.755 6 E HN 0.190 nan 8.360 nan 0.000 0.447 7 I N 1.597 122.115 120.570 -0.086 0.000 2.315 7 I HA -0.260 3.937 4.170 0.045 0.000 0.251 7 I C 2.315 178.414 176.117 -0.030 0.000 1.125 7 I CA 1.208 62.399 61.300 -0.181 0.000 1.392 7 I CB -0.393 37.453 38.000 -0.257 0.000 1.065 7 I HN -0.015 nan 8.210 nan 0.000 0.424 8 K N 0.943 121.353 120.400 0.018 0.000 2.001 8 K HA -0.107 4.240 4.320 0.045 0.000 0.208 8 K C 2.041 178.691 176.600 0.084 0.000 1.048 8 K CA 1.603 57.925 56.287 0.058 0.000 0.932 8 K CB -0.170 32.355 32.500 0.042 0.000 0.715 8 K HN 0.131 nan 8.250 nan 0.000 0.437 9 K N -0.992 119.455 120.400 0.079 0.000 2.057 9 K HA -0.199 4.148 4.320 0.045 0.000 0.207 9 K C 2.245 178.926 176.600 0.135 0.000 1.049 9 K CA 1.714 58.053 56.287 0.086 0.000 0.931 9 K CB -0.359 32.186 32.500 0.074 0.000 0.714 9 K HN 0.339 nan 8.250 nan 0.000 0.440 10 H N 1.514 120.649 119.070 0.108 0.000 2.290 10 H HA -0.099 4.483 4.556 0.044 0.000 0.298 10 H C 1.633 177.139 175.328 0.298 0.000 1.087 10 H CA 2.032 58.223 56.048 0.237 0.000 1.291 10 H CB 0.070 29.922 29.762 0.151 0.000 1.369 10 H HN 0.210 nan 8.280 nan 0.000 0.492 11 E N -0.392 119.937 120.200 0.215 0.000 2.160 11 E HA -0.212 4.165 4.350 0.045 0.000 0.195 11 E C 2.099 178.818 176.600 0.198 0.000 0.991 11 E CA 1.175 57.720 56.400 0.241 0.000 0.810 11 E CB 0.026 29.885 29.700 0.264 0.000 0.742 11 E HN 0.554 nan 8.360 nan 0.000 0.466 12 E N 0.934 121.212 120.200 0.131 0.000 2.028 12 E HA -0.142 4.234 4.350 0.045 0.000 0.191 12 E C 1.795 178.441 176.600 0.077 0.000 0.988 12 E CA 1.223 57.675 56.400 0.086 0.000 0.799 12 E CB 0.155 29.884 29.700 0.048 0.000 0.755 12 E HN 0.056 nan 8.360 nan 0.000 0.447 13 K N -0.382 120.037 120.400 0.031 0.000 1.973 13 K HA -0.169 4.178 4.320 0.045 0.000 0.212 13 K C 2.093 178.881 176.600 0.312 0.000 1.047 13 K CA 1.331 57.614 56.287 -0.007 0.000 0.937 13 K CB -0.588 31.606 32.500 -0.509 0.000 0.721 13 K HN 0.310 nan 8.250 nan 0.000 0.440 14 W N 2.295 123.687 121.300 0.152 0.000 2.275 14 W HA -0.368 4.317 4.660 0.042 0.000 0.321 14 W C 1.801 178.574 176.519 0.425 0.000 1.269 14 W CA 1.928 59.486 57.345 0.355 0.000 1.274 14 W CB -0.433 29.074 29.460 0.079 0.000 1.141 14 W HN 0.239 nan 8.180 nan 0.000 0.493 15 N N 0.933 119.861 118.700 0.379 0.000 2.272 15 N HA -0.237 4.529 4.740 0.045 0.000 0.185 15 N C 1.842 177.377 175.510 0.042 0.000 1.014 15 N CA 2.268 55.439 53.050 0.203 0.000 0.870 15 N CB -0.441 38.147 38.487 0.168 0.000 0.975 15 N HN 0.324 nan 8.380 nan 0.000 0.433 16 K N -1.517 118.863 120.400 -0.033 0.000 2.439 16 K HA -0.116 4.231 4.320 0.045 0.000 0.197 16 K C 0.615 176.908 176.600 -0.511 0.000 1.041 16 K CA 1.061 57.184 56.287 -0.273 0.000 0.970 16 K CB -0.133 32.149 32.500 -0.363 0.000 0.773 16 K HN 0.323 nan 8.250 nan 0.000 0.479 17 Y N -1.132 119.012 120.300 -0.261 0.000 2.558 17 Y HA 0.153 4.731 4.550 0.046 0.000 0.273 17 Y C 0.848 176.266 175.900 -0.804 0.000 1.100 17 Y CA 0.012 57.777 58.100 -0.560 0.000 1.276 17 Y CB 0.428 38.449 38.460 -0.732 0.000 1.196 17 Y HN -0.047 nan 8.280 nan 0.000 0.527 18 Y N -1.510 118.722 120.300 -0.113 0.000 2.500 18 Y HA 0.365 4.941 4.550 0.043 0.000 0.246 18 Y C 2.011 177.884 175.900 -0.046 0.000 1.146 18 Y CA 0.003 58.043 58.100 -0.100 0.000 1.230 18 Y CB 0.270 38.610 38.460 -0.199 0.000 1.214 18 Y HN 0.048 nan 8.280 nan 0.000 0.526 19 G N -0.356 108.467 108.800 0.038 0.000 2.539 19 G HA2 0.072 4.059 3.960 0.045 0.000 0.215 19 G HA3 0.072 4.059 3.960 0.045 0.000 0.215 19 G C 0.270 175.164 174.900 -0.010 0.000 1.141 19 G CA 0.444 45.569 45.100 0.041 0.000 0.806 19 G HN 0.105 nan 8.290 nan 0.000 0.533 20 V N 0.266 120.133 119.914 -0.079 0.000 2.850 20 V HA 0.506 4.653 4.120 0.045 0.000 0.315 20 V C -0.165 175.855 176.094 -0.123 0.000 1.064 20 V CA -1.262 60.984 62.300 -0.090 0.000 0.979 20 V CB 1.681 33.433 31.823 -0.119 0.000 1.039 20 V HN 0.299 nan 8.190 nan 0.000 0.452 21 N N 3.815 122.473 118.700 -0.070 0.000 2.353 21 N HA 0.144 4.911 4.740 0.045 0.000 0.248 21 N C 1.053 176.453 175.510 -0.183 0.000 1.240 21 N CA 0.973 53.994 53.050 -0.048 0.000 0.862 21 N CB 1.393 39.915 38.487 0.059 0.000 1.086 21 N HN 0.848 nan 8.380 nan 0.000 0.453 22 A N 3.437 126.078 122.820 -0.298 0.000 1.892 22 A HA -0.184 4.162 4.320 0.045 0.000 0.218 22 A C 1.751 179.053 177.584 -0.469 0.000 1.188 22 A CA 1.485 53.081 52.037 -0.735 0.000 0.631 22 A CB -1.043 17.443 19.000 -0.856 0.000 0.822 22 A HN 0.779 nan 8.150 nan 0.000 0.447 23 F N -0.142 119.783 119.950 -0.041 0.000 2.408 23 F HA -0.094 4.460 4.527 0.046 0.000 0.300 23 F C 1.782 177.573 175.800 -0.015 0.000 1.090 23 F CA 1.350 59.385 58.000 0.057 0.000 1.427 23 F CB -0.375 38.672 39.000 0.079 0.000 1.070 23 F HN 0.202 nan 8.300 nan 0.000 0.549 24 N N -0.334 118.410 118.700 0.072 0.000 2.280 24 N HA 0.062 4.829 4.740 0.045 0.000 0.192 24 N C -0.027 175.438 175.510 -0.074 0.000 1.109 24 N CA 0.005 53.059 53.050 0.007 0.000 0.855 24 N CB 0.047 38.532 38.487 -0.004 0.000 0.974 24 N HN -0.058 nan 8.380 nan 0.000 0.482 25 L N 2.329 123.464 121.223 -0.148 0.000 2.456 25 L HA 0.219 4.586 4.340 0.045 0.000 0.272 25 L C -1.759 175.058 176.870 -0.088 0.000 1.189 25 L CA -1.950 52.770 54.840 -0.199 0.000 0.846 25 L CB -0.142 41.709 42.059 -0.348 0.000 1.111 25 L HN 0.119 nan 8.230 nan 0.000 0.475 26 P HA 0.060 nan 4.420 nan 0.000 0.271 26 P C 0.028 177.320 177.300 -0.013 0.000 1.216 26 P CA -0.277 62.792 63.100 -0.051 0.000 0.776 26 P CB 0.607 32.264 31.700 -0.071 0.000 0.881 27 K N 1.514 121.910 120.400 -0.006 0.000 2.160 27 K HA -0.189 4.158 4.320 0.045 0.000 0.206 27 K C 1.791 178.394 176.600 0.006 0.000 1.047 27 K CA 1.590 57.874 56.287 -0.003 0.000 0.930 27 K CB -0.046 32.443 32.500 -0.018 0.000 0.720 27 K HN 0.547 nan 8.250 nan 0.000 0.450 28 E N 0.758 120.962 120.200 0.005 0.000 2.268 28 E HA -0.165 4.212 4.350 0.045 0.000 0.195 28 E C 1.761 178.393 176.600 0.054 0.000 0.995 28 E CA 0.967 57.379 56.400 0.019 0.000 0.836 28 E CB -0.169 29.536 29.700 0.009 0.000 0.763 28 E HN 0.405 nan 8.360 nan 0.000 0.491 29 L N -1.207 120.055 121.223 0.066 0.000 2.463 29 L HA 0.285 4.652 4.340 0.045 0.000 0.219 29 L C 0.205 177.236 176.870 0.267 0.000 1.088 29 L CA 0.016 54.939 54.840 0.137 0.000 0.849 29 L CB 0.387 42.477 42.059 0.051 0.000 1.012 29 L HN -0.043 nan 8.230 nan 0.000 0.468 30 F N 0.678 120.628 119.950 -0.001 0.000 2.670 30 F HA 0.419 4.972 4.527 0.043 0.000 0.332 30 F C -0.942 174.871 175.800 0.022 0.000 1.179 30 F CA -0.876 57.136 58.000 0.019 0.000 1.076 30 F CB 1.378 40.334 39.000 -0.075 0.000 1.322 30 F HN -0.113 nan 8.300 nan 0.000 0.515 31 S N 4.504 119.955 115.700 -0.414 0.000 2.547 31 S HA 0.475 4.972 4.470 0.045 0.000 0.270 31 S C -1.412 172.903 174.600 -0.475 0.000 1.150 31 S CA -1.237 56.753 58.200 -0.349 0.000 0.850 31 S CB 2.016 65.110 63.200 -0.176 0.000 1.118 31 S HN 0.895 nan 8.310 nan 0.000 0.461 32 K N 1.337 121.406 120.400 -0.550 0.000 2.326 32 K HA 0.407 4.754 4.320 0.045 0.000 0.275 32 K C -0.806 175.483 176.600 -0.518 0.000 1.018 32 K CA -0.513 55.233 56.287 -0.901 0.000 0.962 32 K CB 0.460 32.571 32.500 -0.648 0.000 0.953 32 K HN 0.539 nan 8.250 nan 0.000 0.475 33 V N 5.294 124.911 119.914 -0.495 0.000 2.408 33 V HA 0.008 4.155 4.120 0.045 0.000 0.267 33 V C -0.037 175.852 176.094 -0.342 0.000 1.047 33 V CA -0.632 61.417 62.300 -0.418 0.000 0.937 33 V CB 0.592 32.158 31.823 -0.428 0.000 0.999 33 V HN 0.993 nan 8.190 nan 0.000 0.472 34 D N 3.018 123.237 120.400 -0.301 0.000 2.360 34 D HA 0.042 4.709 4.640 0.045 0.000 0.242 34 D C 0.997 177.184 176.300 -0.189 0.000 1.184 34 D CA -0.361 53.511 54.000 -0.214 0.000 0.930 34 D CB 0.762 41.458 40.800 -0.173 0.000 1.161 34 D HN 0.538 nan 8.370 nan 0.000 0.447 35 E N -0.288 119.834 120.200 -0.130 0.000 2.114 35 E HA -0.281 4.096 4.350 0.045 0.000 0.199 35 E C 1.580 178.124 176.600 -0.093 0.000 1.008 35 E CA 1.361 57.703 56.400 -0.098 0.000 0.810 35 E CB -0.033 29.623 29.700 -0.073 0.000 0.739 35 E HN 0.325 nan 8.360 nan 0.000 0.456 36 K N 0.785 121.125 120.400 -0.101 0.000 2.026 36 K HA -0.124 4.223 4.320 0.045 0.000 0.208 36 K C 1.634 178.172 176.600 -0.103 0.000 1.048 36 K CA 1.362 57.599 56.287 -0.083 0.000 0.929 36 K CB -0.091 32.361 32.500 -0.079 0.000 0.713 36 K HN 0.048 nan 8.250 nan 0.000 0.439 37 D N -0.636 119.646 120.400 -0.197 0.000 2.269 37 D HA -0.063 4.604 4.640 0.045 0.000 0.208 37 D C 1.794 177.927 176.300 -0.278 0.000 0.963 37 D CA 0.583 54.395 54.000 -0.313 0.000 0.864 37 D CB 0.068 40.490 40.800 -0.630 0.000 0.936 37 D HN 0.087 nan 8.370 nan 0.000 0.505 38 R N 0.416 120.799 120.500 -0.196 0.000 2.189 38 R HA -0.035 4.332 4.340 0.045 0.000 0.223 38 R C 1.867 178.211 176.300 0.074 0.000 1.092 38 R CA 0.883 56.949 56.100 -0.057 0.000 0.989 38 R CB 0.161 30.430 30.300 -0.053 0.000 0.876 38 R HN 0.231 nan 8.270 nan 0.000 0.457 39 Q N -0.499 119.336 119.800 0.058 0.000 2.425 39 Q HA 0.043 4.410 4.340 0.045 0.000 0.204 39 Q C -0.175 175.910 176.000 0.142 0.000 0.933 39 Q CA 0.584 56.462 55.803 0.124 0.000 0.939 39 Q CB 0.569 29.350 28.738 0.072 0.000 1.044 39 Q HN 0.133 nan 8.270 nan 0.000 0.513 40 K N 0.081 120.561 120.400 0.134 0.000 2.139 40 K HA 0.223 4.570 4.320 0.045 0.000 0.243 40 K C -1.000 175.713 176.600 0.188 0.000 0.983 40 K CA -0.893 55.494 56.287 0.166 0.000 0.890 40 K CB 1.050 33.644 32.500 0.156 0.000 1.090 40 K HN -0.110 nan 8.250 nan 0.000 0.445 41 Y N 2.964 123.292 120.300 0.046 0.000 2.346 41 Y HA 0.096 4.668 4.550 0.036 0.000 0.330 41 Y C -1.575 174.230 175.900 -0.159 0.000 1.178 41 Y CA -1.470 56.597 58.100 -0.054 0.000 1.331 41 Y CB 0.890 39.321 38.460 -0.047 0.000 1.253 41 Y HN 0.446 nan 8.280 nan 0.000 0.529 42 P HA -0.046 nan 4.420 nan 0.000 0.251 42 P C 0.573 177.280 177.300 -0.989 0.000 1.223 42 P CA 0.833 62.902 63.100 -1.719 0.000 0.796 42 P CB 0.120 30.526 31.700 -2.156 0.000 1.068 43 Y N 2.943 122.951 120.300 -0.487 0.000 2.193 43 Y HA -0.231 4.348 4.550 0.049 0.000 0.285 43 Y C 2.258 178.075 175.900 -0.140 0.000 1.166 43 Y CA 1.865 59.797 58.100 -0.281 0.000 1.181 43 Y CB -1.762 36.583 38.460 -0.193 0.000 0.976 43 Y HN 0.150 nan 8.280 nan 0.000 0.520 44 N N -0.262 118.469 118.700 0.053 0.000 2.550 44 N HA -0.105 4.662 4.740 0.045 0.000 0.186 44 N C 1.134 176.666 175.510 0.036 0.000 1.110 44 N CA 1.385 54.491 53.050 0.093 0.000 0.912 44 N CB -1.331 37.231 38.487 0.126 0.000 0.968 44 N HN 0.477 nan 8.380 nan 0.000 0.448 45 T N -2.634 111.912 114.554 -0.014 0.000 3.100 45 T HA 0.202 4.579 4.350 0.045 0.000 0.253 45 T C 0.712 175.514 174.700 0.171 0.000 1.118 45 T CA -0.253 61.883 62.100 0.060 0.000 1.058 45 T CB -0.113 68.784 68.868 0.049 0.000 0.953 45 T HN -0.003 nan 8.240 nan 0.000 0.515 46 I N 2.376 123.042 120.570 0.160 0.000 2.395 46 I HA 0.631 4.828 4.170 0.045 0.000 0.289 46 I C 0.910 177.232 176.117 0.341 0.000 1.023 46 I CA -0.508 60.952 61.300 0.266 0.000 1.350 46 I CB 0.614 38.725 38.000 0.184 0.000 1.409 46 I HN 0.330 nan 8.210 nan 0.000 0.507 47 G N 5.288 114.316 108.800 0.380 0.000 2.694 47 G HA2 0.273 4.260 3.960 0.045 0.000 0.290 47 G HA3 0.273 4.260 3.960 0.045 0.000 0.290 47 G C -1.197 173.635 174.900 -0.114 0.000 1.386 47 G CA -0.706 44.326 45.100 -0.112 0.000 0.872 47 G HN 0.640 nan 8.290 nan 0.000 0.475 48 N N 0.047 118.419 118.700 -0.546 0.000 2.426 48 N HA 0.337 5.103 4.740 0.045 0.000 0.275 48 N C -0.954 174.509 175.510 -0.079 0.000 1.019 48 N CA -0.346 52.480 53.050 -0.373 0.000 0.941 48 N CB 1.870 39.972 38.487 -0.642 0.000 1.123 48 N HN 0.104 nan 8.380 nan 0.000 0.486 49 V N 4.925 124.933 119.914 0.157 0.000 2.348 49 V HA 0.295 4.442 4.120 0.045 0.000 0.270 49 V C -0.530 175.674 176.094 0.182 0.000 1.037 49 V CA -0.553 61.905 62.300 0.263 0.000 0.872 49 V CB 0.009 31.975 31.823 0.238 0.000 1.002 49 V HN 0.519 nan 8.190 nan 0.000 0.464 50 F N 5.988 125.954 119.950 0.026 0.000 2.402 50 F HA 0.632 5.183 4.527 0.041 0.000 0.355 50 F C -0.218 175.576 175.800 -0.011 0.000 1.123 50 F CA -0.619 57.365 58.000 -0.026 0.000 1.021 50 F CB 1.531 40.513 39.000 -0.031 0.000 1.160 50 F HN 0.243 nan 8.300 nan 0.000 0.451 51 V N 6.658 126.230 119.914 -0.570 0.000 2.311 51 V HA 0.198 4.345 4.120 0.045 0.000 0.275 51 V C -0.570 175.121 176.094 -0.670 0.000 1.022 51 V CA -1.200 60.858 62.300 -0.404 0.000 0.830 51 V CB 0.875 32.563 31.823 -0.225 0.000 1.012 51 V HN 0.705 nan 8.190 nan 0.000 0.452 52 K N 3.911 124.039 120.400 -0.453 0.000 2.476 52 K HA 0.130 4.477 4.320 0.045 0.000 0.273 52 K C 0.987 177.436 176.600 -0.252 0.000 1.056 52 K CA 1.185 57.292 56.287 -0.300 0.000 1.150 52 K CB -0.627 31.862 32.500 -0.017 0.000 0.838 52 K HN 1.257 nan 8.250 nan 0.000 0.486 53 G N 2.280 110.934 108.800 -0.243 0.000 2.341 53 G HA2 -0.274 3.712 3.960 0.045 0.000 0.292 53 G HA3 -0.274 3.712 3.960 0.045 0.000 0.292 53 G C 0.266 175.059 174.900 -0.178 0.000 1.021 53 G CA 0.694 45.705 45.100 -0.147 0.000 0.905 53 G HN 0.689 nan 8.290 nan 0.000 0.508 54 Q N -2.117 117.492 119.800 -0.319 0.000 2.536 54 Q HA 0.263 4.630 4.340 0.045 0.000 0.212 54 Q C 0.879 176.497 176.000 -0.637 0.000 0.743 54 Q CA 1.315 56.907 55.803 -0.352 0.000 0.929 54 Q CB 0.927 29.521 28.738 -0.239 0.000 1.313 54 Q HN 0.591 nan 8.270 nan 0.000 0.524 55 T N -0.712 113.425 114.554 -0.694 0.000 2.722 55 T HA 0.387 4.764 4.350 0.045 0.000 0.314 55 T C -1.919 172.416 174.700 -0.608 0.000 1.675 55 T CA -0.185 61.486 62.100 -0.714 0.000 1.003 55 T CB 1.461 69.777 68.868 -0.921 0.000 1.602 55 T HN -0.034 nan 8.240 nan 0.000 0.496 56 S N 0.851 116.235 115.700 -0.527 0.000 2.775 56 S HA 0.792 5.288 4.470 0.045 0.000 0.277 56 S C -0.351 174.171 174.600 -0.130 0.000 1.156 56 S CA 0.272 58.309 58.200 -0.271 0.000 1.081 56 S CB 0.263 63.316 63.200 -0.245 0.000 1.054 56 S HN 1.082 nan 8.310 nan 0.000 0.482 57 A N 3.458 126.277 122.820 -0.002 0.000 3.423 57 A HA 0.967 5.314 4.320 0.045 0.000 0.226 57 A C -0.298 177.396 177.584 0.184 0.000 1.055 57 A CA -0.619 51.477 52.037 0.100 0.000 0.786 57 A CB 0.745 19.783 19.000 0.064 0.000 1.400 57 A HN 0.608 nan 8.150 nan 0.000 0.673 58 T N -0.685 114.004 114.554 0.225 0.000 2.924 58 T HA 0.714 5.091 4.350 0.045 0.000 0.291 58 T C -0.130 174.735 174.700 0.274 0.000 1.045 58 T CA 0.090 62.372 62.100 0.303 0.000 1.015 58 T CB 1.788 70.856 68.868 0.333 0.000 1.103 58 T HN 1.424 nan 8.240 nan 0.000 0.496 59 G N -0.008 109.014 108.800 0.370 0.000 2.690 59 G HA2 0.607 4.594 3.960 0.045 0.000 0.293 59 G HA3 0.607 4.594 3.960 0.045 0.000 0.293 59 G C -1.802 173.300 174.900 0.337 0.000 1.399 59 G CA -0.560 44.732 45.100 0.320 0.000 0.890 59 G HN 0.692 nan 8.290 nan 0.000 0.485 60 V N 1.246 121.255 119.914 0.159 0.000 2.487 60 V HA 0.416 4.563 4.120 0.045 0.000 0.298 60 V C -0.217 175.897 176.094 0.033 0.000 1.028 60 V CA -0.801 61.589 62.300 0.151 0.000 0.860 60 V CB 1.547 33.431 31.823 0.102 0.000 0.991 60 V HN 0.745 nan 8.190 nan 0.000 0.427 61 L N 6.762 128.025 121.223 0.066 0.000 2.385 61 L HA 0.364 4.730 4.340 0.045 0.000 0.281 61 L C 0.730 177.603 176.870 0.006 0.000 1.106 61 L CA 0.671 55.491 54.840 -0.033 0.000 0.856 61 L CB 0.264 42.330 42.059 0.012 0.000 1.186 61 L HN 0.759 nan 8.230 nan 0.000 0.453 62 I N 1.652 122.205 120.570 -0.028 0.000 4.139 62 I HA 0.593 4.789 4.170 0.045 0.000 0.335 62 I C 0.672 176.782 176.117 -0.011 0.000 1.327 62 I CA 0.055 61.355 61.300 0.000 0.000 1.112 62 I CB 0.236 38.232 38.000 -0.006 0.000 1.058 62 I HN 0.568 nan 8.210 nan 0.000 0.396 63 G N 0.768 109.545 108.800 -0.038 0.000 2.798 63 G HA2 0.276 4.263 3.960 0.045 0.000 0.286 63 G HA3 0.276 4.263 3.960 0.045 0.000 0.286 63 G C -0.122 174.748 174.900 -0.050 0.000 1.389 63 G CA -0.464 44.614 45.100 -0.038 0.000 0.894 63 G HN -0.012 nan 8.290 nan 0.000 0.488 64 K N -0.788 119.588 120.400 -0.040 0.000 2.147 64 K HA 0.007 4.354 4.320 0.045 0.000 0.205 64 K C 0.699 177.263 176.600 -0.061 0.000 1.049 64 K CA 1.407 57.669 56.287 -0.041 0.000 0.936 64 K CB 0.042 32.528 32.500 -0.022 0.000 0.722 64 K HN 0.381 nan 8.250 nan 0.000 0.446 65 N N 0.109 118.772 118.700 -0.062 0.000 2.305 65 N HA 0.066 4.833 4.740 0.045 0.000 0.248 65 N C -1.243 174.207 175.510 -0.099 0.000 1.290 65 N CA 0.034 53.041 53.050 -0.072 0.000 0.873 65 N CB 1.793 40.265 38.487 -0.026 0.000 1.261 65 N HN -0.040 nan 8.380 nan 0.000 0.504 66 T N 0.681 115.166 114.554 -0.115 0.000 2.807 66 T HA 0.465 4.842 4.350 0.045 0.000 0.279 66 T C -0.079 174.509 174.700 -0.186 0.000 0.993 66 T CA -0.356 61.669 62.100 -0.126 0.000 0.970 66 T CB 2.788 71.611 68.868 -0.075 0.000 0.950 66 T HN -0.291 nan 8.240 nan 0.000 0.441 67 V N 3.892 123.664 119.914 -0.236 0.000 2.495 67 V HA 0.495 4.642 4.120 0.045 0.000 0.298 67 V C -0.616 175.393 176.094 -0.141 0.000 1.031 67 V CA -0.894 61.222 62.300 -0.306 0.000 0.871 67 V CB 1.780 33.214 31.823 -0.650 0.000 0.988 67 V HN 0.685 nan 8.190 nan 0.000 0.432 68 L N 5.036 126.212 121.223 -0.078 0.000 2.275 68 L HA 0.805 5.172 4.340 0.045 0.000 0.288 68 L C 0.061 176.928 176.870 -0.004 0.000 1.046 68 L CA 1.132 55.963 54.840 -0.015 0.000 0.805 68 L CB 1.495 43.546 42.059 -0.013 0.000 1.193 68 L HN 0.868 nan 8.230 nan 0.000 0.426 69 T N 2.769 117.328 114.554 0.010 0.000 2.618 69 T HA 0.482 4.859 4.350 0.045 0.000 0.293 69 T C -0.739 173.955 174.700 -0.010 0.000 1.093 69 T CA -0.721 61.388 62.100 0.015 0.000 1.061 69 T CB 0.893 69.781 68.868 0.033 0.000 1.498 69 T HN 0.691 nan 8.240 nan 0.000 0.494 70 N N 0.666 119.331 118.700 -0.057 0.000 2.515 70 N HA 0.370 5.137 4.740 0.045 0.000 0.279 70 N C 1.149 176.616 175.510 -0.070 0.000 1.164 70 N CA -0.655 52.338 53.050 -0.096 0.000 0.982 70 N CB 1.034 39.347 38.487 -0.289 0.000 1.170 70 N HN 0.512 nan 8.380 nan 0.000 0.474 71 R N 1.340 121.848 120.500 0.013 0.000 2.092 71 R HA -0.177 4.190 4.340 0.045 0.000 0.231 71 R C 1.915 178.238 176.300 0.039 0.000 1.119 71 R CA 1.396 57.526 56.100 0.051 0.000 0.970 71 R CB -0.296 30.061 30.300 0.095 0.000 0.864 71 R HN 0.809 nan 8.270 nan 0.000 0.440 72 H N -0.399 118.695 119.070 0.040 0.000 2.457 72 H HA -0.056 4.531 4.556 0.052 0.000 0.294 72 H C 1.729 177.109 175.328 0.085 0.000 1.064 72 H CA 0.950 57.001 56.048 0.005 0.000 1.330 72 H CB 0.033 29.806 29.762 0.018 0.000 1.395 72 H HN 0.195 nan 8.280 nan 0.000 0.541 73 I N 1.883 122.335 120.570 -0.198 0.000 2.333 73 I HA -0.087 4.110 4.170 0.045 0.000 0.246 73 I C 2.972 179.209 176.117 0.201 0.000 1.106 73 I CA 1.068 62.431 61.300 0.105 0.000 1.411 73 I CB -1.325 36.624 38.000 -0.084 0.000 1.082 73 I HN 0.341 nan 8.210 nan 0.000 0.420 74 A N 0.778 123.637 122.820 0.065 0.000 1.972 74 A HA -0.199 4.148 4.320 0.045 0.000 0.219 74 A C 2.244 179.861 177.584 0.056 0.000 1.169 74 A CA 1.296 53.371 52.037 0.064 0.000 0.635 74 A CB -0.504 18.518 19.000 0.037 0.000 0.810 74 A HN 0.343 nan 8.150 nan 0.000 0.446 75 K N -1.250 119.149 120.400 -0.002 0.000 2.280 75 K HA -0.121 4.226 4.320 0.045 0.000 0.202 75 K C 1.242 177.785 176.600 -0.095 0.000 1.047 75 K CA 1.181 57.418 56.287 -0.082 0.000 0.942 75 K CB -0.352 32.041 32.500 -0.178 0.000 0.739 75 K HN 0.542 nan 8.250 nan 0.000 0.457 76 F N 0.712 120.658 119.950 -0.006 0.000 2.408 76 F HA -0.130 4.420 4.527 0.039 0.000 0.300 76 F C 2.173 177.955 175.800 -0.031 0.000 1.090 76 F CA 0.851 58.838 58.000 -0.023 0.000 1.427 76 F CB -0.171 38.803 39.000 -0.044 0.000 1.070 76 F HN 0.019 nan 8.300 nan 0.000 0.549 77 A N -0.674 122.225 122.820 0.132 0.000 2.195 77 A HA 0.098 4.444 4.320 0.045 0.000 0.210 77 A C 0.670 178.279 177.584 0.041 0.000 1.165 77 A CA 0.152 52.233 52.037 0.073 0.000 0.806 77 A CB -0.601 18.434 19.000 0.059 0.000 0.847 77 A HN 0.371 nan 8.150 nan 0.000 0.482 78 N N -1.237 117.478 118.700 0.025 0.000 2.696 78 N HA -0.174 4.593 4.740 0.045 0.000 0.256 78 N C 0.861 176.377 175.510 0.010 0.000 1.031 78 N CA 1.396 54.451 53.050 0.008 0.000 0.730 78 N CB -1.540 36.953 38.487 0.010 0.000 0.894 78 N HN 1.115 nan 8.380 nan 0.000 0.544 79 G N -0.509 108.297 108.800 0.010 0.000 2.249 79 G HA2 -0.394 3.593 3.960 0.045 0.000 0.269 79 G HA3 -0.394 3.593 3.960 0.045 0.000 0.269 79 G C -0.036 174.873 174.900 0.015 0.000 0.979 79 G CA 0.763 45.869 45.100 0.010 0.000 0.644 79 G HN 0.723 nan 8.290 nan 0.000 0.546 80 D N 0.665 121.077 120.400 0.020 0.000 2.365 80 D HA 0.478 5.145 4.640 0.045 0.000 0.237 80 D C -0.445 175.873 176.300 0.030 0.000 1.190 80 D CA -2.308 51.705 54.000 0.023 0.000 0.867 80 D CB 1.043 41.856 40.800 0.023 0.000 1.050 80 D HN 0.133 nan 8.370 nan 0.000 0.491 81 P HA -0.153 nan 4.420 nan 0.000 0.216 81 P C 1.306 178.635 177.300 0.049 0.000 1.150 81 P CA 1.034 64.157 63.100 0.039 0.000 0.837 81 P CB 0.057 31.778 31.700 0.035 0.000 0.786 82 S N -0.770 114.956 115.700 0.043 0.000 2.493 82 S HA -0.119 4.377 4.470 0.045 0.000 0.243 82 S C 1.651 176.284 174.600 0.054 0.000 0.991 82 S CA 0.920 59.148 58.200 0.048 0.000 0.957 82 S CB -0.856 62.367 63.200 0.038 0.000 0.756 82 S HN 0.108 nan 8.310 nan 0.000 0.521 83 K N 0.753 121.181 120.400 0.047 0.000 2.361 83 K HA 0.256 4.603 4.320 0.045 0.000 0.196 83 K C 0.170 176.796 176.600 0.042 0.000 1.039 83 K CA 0.198 56.508 56.287 0.038 0.000 1.001 83 K CB 0.175 32.690 32.500 0.025 0.000 0.795 83 K HN 0.357 nan 8.250 nan 0.000 0.495 84 V N 0.823 120.778 119.914 0.068 0.000 2.547 84 V HA 0.324 4.471 4.120 0.045 0.000 0.299 84 V C -0.028 176.159 176.094 0.155 0.000 1.040 84 V CA -0.807 61.550 62.300 0.095 0.000 0.913 84 V CB 1.812 33.689 31.823 0.091 0.000 0.992 84 V HN 0.015 nan 8.190 nan 0.000 0.449 85 S N 2.772 118.605 115.700 0.221 0.000 2.570 85 S HA 0.781 5.278 4.470 0.045 0.000 0.286 85 S C -1.606 173.188 174.600 0.325 0.000 1.099 85 S CA -0.432 57.922 58.200 0.256 0.000 0.913 85 S CB 1.472 64.822 63.200 0.250 0.000 1.085 85 S HN 0.565 nan 8.310 nan 0.000 0.480 86 F N 3.175 123.218 119.950 0.156 0.000 2.493 86 F HA 0.657 5.242 4.527 0.096 0.000 0.329 86 F C -0.388 175.506 175.800 0.156 0.000 1.126 86 F CA -0.723 57.358 58.000 0.136 0.000 0.937 86 F CB 1.355 40.423 39.000 0.113 0.000 1.146 86 F HN 0.608 nan 8.300 nan 0.000 0.442 87 R N 6.798 126.989 120.500 -0.516 0.000 2.363 87 R HA 0.331 4.698 4.340 0.045 0.000 0.297 87 R C -2.715 173.242 176.300 -0.570 0.000 1.208 87 R CA -1.918 53.960 56.100 -0.371 0.000 1.121 87 R CB 0.812 30.960 30.300 -0.253 0.000 1.124 87 R HN 0.346 nan 8.270 nan 0.000 0.561 88 P HA -0.025 nan 4.420 nan 0.000 0.271 88 P C -0.448 176.919 177.300 0.112 0.000 1.220 88 P CA 0.243 63.222 63.100 -0.201 0.000 0.768 88 P CB 1.319 33.028 31.700 0.015 0.000 0.848 89 S N 0.502 116.312 115.700 0.184 0.000 3.587 89 S HA -0.218 4.279 4.470 0.045 0.000 0.337 89 S C 0.682 175.392 174.600 0.184 0.000 1.119 89 S CA 0.391 58.753 58.200 0.270 0.000 0.976 89 S CB -2.057 61.348 63.200 0.341 0.000 0.922 89 S HN 0.683 nan 8.310 nan 0.000 0.503 90 I N 1.475 122.099 120.570 0.090 0.000 2.813 90 I HA 0.192 4.388 4.170 0.045 0.000 0.287 90 I C 0.361 176.549 176.117 0.119 0.000 1.196 90 I CA 0.284 61.588 61.300 0.007 0.000 1.421 90 I CB 0.482 38.388 38.000 -0.157 0.000 1.365 90 I HN 0.400 nan 8.210 nan 0.000 0.591 91 N N 4.022 122.757 118.700 0.059 0.000 2.369 91 N HA 0.313 5.080 4.740 0.045 0.000 0.287 91 N C -1.785 173.743 175.510 0.030 0.000 1.067 91 N CA -0.437 52.660 53.050 0.078 0.000 0.888 91 N CB 2.029 40.542 38.487 0.044 0.000 1.616 91 N HN 0.558 nan 8.380 nan 0.000 0.482 92 T N 2.021 116.600 114.554 0.042 0.000 2.815 92 T HA 0.230 4.607 4.350 0.045 0.000 0.289 92 T C -0.484 174.226 174.700 0.016 0.000 1.000 92 T CA -0.625 61.483 62.100 0.014 0.000 0.958 92 T CB 0.967 69.841 68.868 0.010 0.000 0.944 92 T HN 0.603 nan 8.240 nan 0.000 0.442 93 D N 1.526 121.926 120.400 0.001 0.000 2.414 93 D HA 0.122 4.789 4.640 0.045 0.000 0.251 93 D C 0.673 176.973 176.300 -0.001 0.000 1.252 93 D CA -0.626 53.373 54.000 -0.001 0.000 0.999 93 D CB 0.598 41.391 40.800 -0.012 0.000 1.093 93 D HN 0.218 nan 8.370 nan 0.000 0.515 94 D N -1.175 119.224 120.400 -0.001 0.000 2.378 94 D HA -0.096 4.571 4.640 0.045 0.000 0.222 94 D C 0.196 176.489 176.300 -0.012 0.000 0.980 94 D CA 0.740 54.737 54.000 -0.004 0.000 0.907 94 D CB -0.388 40.411 40.800 -0.003 0.000 0.899 94 D HN 0.470 nan 8.370 nan 0.000 0.527 95 N N -0.723 117.969 118.700 -0.013 0.000 2.234 95 N HA 0.218 4.984 4.740 0.045 0.000 0.227 95 N C 0.934 176.436 175.510 -0.014 0.000 1.151 95 N CA 0.086 53.127 53.050 -0.015 0.000 0.865 95 N CB 1.340 39.818 38.487 -0.016 0.000 1.066 95 N HN 0.032 nan 8.380 nan 0.000 0.515 96 G N 1.509 110.301 108.800 -0.013 0.000 2.159 96 G HA2 -0.320 3.667 3.960 0.045 0.000 0.256 96 G HA3 -0.320 3.667 3.960 0.045 0.000 0.256 96 G C -0.185 174.705 174.900 -0.017 0.000 0.977 96 G CA -0.260 44.831 45.100 -0.014 0.000 0.652 96 G HN 0.524 nan 8.290 nan 0.000 0.531 97 N N 0.864 119.553 118.700 -0.018 0.000 2.411 97 N HA 0.370 5.137 4.740 0.045 0.000 0.259 97 N C -0.566 174.931 175.510 -0.023 0.000 1.103 97 N CA 0.261 53.298 53.050 -0.021 0.000 0.954 97 N CB 0.406 38.880 38.487 -0.022 0.000 1.085 97 N HN 0.082 nan 8.380 nan 0.000 0.485 98 T N 3.159 117.696 114.554 -0.029 0.000 2.795 98 T HA 0.209 4.586 4.350 0.045 0.000 0.282 98 T C -0.434 174.242 174.700 -0.040 0.000 0.980 98 T CA -0.658 61.422 62.100 -0.035 0.000 1.012 98 T CB 1.108 69.947 68.868 -0.048 0.000 0.936 98 T HN 0.585 nan 8.240 nan 0.000 0.457 99 E N 0.934 121.111 120.200 -0.038 0.000 2.248 99 E HA 0.576 4.952 4.350 0.045 0.000 0.267 99 E C -1.178 175.392 176.600 -0.050 0.000 0.877 99 E CA -1.090 55.281 56.400 -0.048 0.000 0.759 99 E CB 1.575 31.245 29.700 -0.051 0.000 1.182 99 E HN 0.535 nan 8.360 nan 0.000 0.418 100 T N 0.375 114.895 114.554 -0.058 0.000 3.226 100 T HA 0.280 4.657 4.350 0.045 0.000 0.378 100 T C -1.667 172.988 174.700 -0.075 0.000 1.380 100 T CA -1.543 60.530 62.100 -0.045 0.000 1.396 100 T CB 0.938 69.787 68.868 -0.031 0.000 1.044 100 T HN 0.321 nan 8.240 nan 0.000 0.586 101 P HA -0.159 nan 4.420 nan 0.000 0.218 101 P C 0.146 177.185 177.300 -0.435 0.000 1.146 101 P CA 1.235 64.110 63.100 -0.375 0.000 0.813 101 P CB -0.080 31.268 31.700 -0.587 0.000 0.778 102 Y N -0.977 119.372 120.300 0.083 0.000 2.612 102 Y HA 0.477 5.059 4.550 0.053 0.000 0.250 102 Y C 1.670 177.687 175.900 0.196 0.000 1.175 102 Y CA 0.170 58.358 58.100 0.147 0.000 1.205 102 Y CB 0.151 38.718 38.460 0.178 0.000 1.201 102 Y HN 0.077 nan 8.280 nan 0.000 0.532 103 G N 1.177 110.081 108.800 0.174 0.000 2.681 103 G HA2 -0.246 3.740 3.960 0.045 0.000 0.220 103 G HA3 -0.246 3.740 3.960 0.045 0.000 0.220 103 G C -0.773 174.199 174.900 0.119 0.000 1.353 103 G CA -0.456 44.691 45.100 0.078 0.000 0.872 103 G HN 0.294 nan 8.290 nan 0.000 0.557 104 E N -0.870 119.318 120.200 -0.019 0.000 2.222 104 E HA 0.667 5.044 4.350 0.045 0.000 0.267 104 E C -1.284 175.284 176.600 -0.053 0.000 0.884 104 E CA -0.857 55.572 56.400 0.049 0.000 0.764 104 E CB 1.088 30.781 29.700 -0.010 0.000 1.169 104 E HN 0.497 nan 8.360 nan 0.000 0.413 105 Y N 1.501 121.876 120.300 0.124 0.000 2.409 105 Y HA 0.306 4.890 4.550 0.057 0.000 0.339 105 Y C 0.257 176.240 175.900 0.138 0.000 1.033 105 Y CA -0.758 57.429 58.100 0.144 0.000 1.094 105 Y CB 1.648 40.229 38.460 0.202 0.000 1.210 105 Y HN 0.477 nan 8.280 nan 0.000 0.456 106 E N 0.986 121.305 120.200 0.197 0.000 2.283 106 E HA 0.510 4.887 4.350 0.045 0.000 0.267 106 E C -1.163 175.536 176.600 0.165 0.000 1.045 106 E CA -0.830 55.659 56.400 0.149 0.000 0.884 106 E CB 1.587 31.336 29.700 0.082 0.000 1.106 106 E HN 0.250 nan 8.360 nan 0.000 0.408 107 V N 2.610 122.598 119.914 0.123 0.000 2.427 107 V HA 0.089 4.236 4.120 0.045 0.000 0.286 107 V C 0.940 177.072 176.094 0.064 0.000 1.034 107 V CA -0.298 62.056 62.300 0.091 0.000 0.893 107 V CB 1.301 33.172 31.823 0.082 0.000 0.982 107 V HN 0.729 nan 8.190 nan 0.000 0.452 108 K N 3.093 123.522 120.400 0.049 0.000 2.334 108 K HA 0.319 4.666 4.320 0.045 0.000 0.195 108 K C 0.396 177.009 176.600 0.022 0.000 1.045 108 K CA 0.172 56.480 56.287 0.035 0.000 1.004 108 K CB 1.189 33.709 32.500 0.032 0.000 0.837 108 K HN 0.661 nan 8.250 nan 0.000 0.510 109 E N 0.721 120.930 120.200 0.016 0.000 2.378 109 E HA 0.307 4.684 4.350 0.045 0.000 0.283 109 E C -1.707 174.894 176.600 0.001 0.000 0.979 109 E CA -0.667 55.737 56.400 0.006 0.000 0.795 109 E CB 1.688 31.386 29.700 -0.004 0.000 1.221 109 E HN 0.180 nan 8.360 nan 0.000 0.428 110 I N 4.227 124.798 120.570 0.002 0.000 2.362 110 I HA 0.261 4.458 4.170 0.045 0.000 0.289 110 I C -0.886 175.225 176.117 -0.009 0.000 0.994 110 I CA -0.955 60.346 61.300 0.001 0.000 1.158 110 I CB 1.216 39.224 38.000 0.013 0.000 1.315 110 I HN 0.406 nan 8.210 nan 0.000 0.451 111 L N 6.618 127.830 121.223 -0.019 0.000 2.314 111 L HA 0.246 4.613 4.340 0.045 0.000 0.275 111 L C 1.258 178.120 176.870 -0.013 0.000 1.068 111 L CA 0.364 55.182 54.840 -0.036 0.000 0.894 111 L CB 0.929 42.942 42.059 -0.076 0.000 1.275 111 L HN 0.608 nan 8.230 nan 0.000 0.432 112 Q N 2.512 122.311 119.800 -0.002 0.000 2.096 112 Q HA -0.140 4.227 4.340 0.045 0.000 0.204 112 Q C 0.094 176.121 176.000 0.046 0.000 0.982 112 Q CA 1.837 57.652 55.803 0.020 0.000 0.850 112 Q CB 0.455 29.199 28.738 0.010 0.000 0.901 112 Q HN 0.732 nan 8.270 nan 0.000 0.422 113 E N -1.458 118.762 120.200 0.033 0.000 3.990 113 E HA 0.167 4.543 4.350 0.045 0.000 0.246 113 E C -2.341 174.274 176.600 0.024 0.000 1.179 113 E CA -0.984 55.464 56.400 0.079 0.000 1.287 113 E CB 0.886 30.630 29.700 0.073 0.000 1.241 113 E HN 0.224 nan 8.360 nan 0.000 0.406 114 P HA -0.075 nan 4.420 nan 0.000 0.225 114 P C 0.371 177.442 177.300 -0.382 0.000 1.148 114 P CA 0.711 63.608 63.100 -0.339 0.000 0.779 114 P CB -0.137 31.216 31.700 -0.578 0.000 0.780 115 F N -0.189 119.782 119.950 0.035 0.000 2.695 115 F HA 0.503 4.983 4.527 -0.079 0.000 0.303 115 F C 1.410 177.340 175.800 0.215 0.000 1.091 115 F CA 0.381 58.448 58.000 0.112 0.000 1.300 115 F CB -0.048 39.003 39.000 0.085 0.000 1.071 115 F HN -0.017 nan 8.300 nan 0.000 0.578 116 G N 0.257 109.215 108.800 0.263 0.000 2.640 116 G HA2 0.192 4.179 3.960 0.045 0.000 0.686 116 G HA3 0.192 4.179 3.960 0.045 0.000 0.686 116 G C 0.434 175.420 174.900 0.143 0.000 1.229 116 G CA -0.678 44.529 45.100 0.179 0.000 0.796 116 G HN 0.298 nan 8.290 nan 0.000 0.654 117 A N 0.011 122.882 122.820 0.085 0.000 2.121 117 A HA 0.385 4.732 4.320 0.045 0.000 0.218 117 A C 2.363 179.983 177.584 0.060 0.000 1.154 117 A CA 2.440 54.515 52.037 0.063 0.000 0.679 117 A CB -0.232 18.788 19.000 0.032 0.000 0.795 117 A HN 2.266 nan 8.150 nan 0.000 0.458 118 G N -1.115 107.722 108.800 0.062 0.000 3.284 118 G HA2 0.414 4.401 3.960 0.045 0.000 0.236 118 G HA3 0.414 4.401 3.960 0.045 0.000 0.236 118 G C -0.176 174.772 174.900 0.080 0.000 1.158 118 G CA 0.174 45.303 45.100 0.049 0.000 0.774 118 G HN 0.197 nan 8.290 nan 0.000 0.545 119 V N 0.785 120.768 119.914 0.116 0.000 2.407 119 V HA 0.203 4.349 4.120 0.045 0.000 0.291 119 V C -0.619 175.539 176.094 0.108 0.000 1.018 119 V CA -0.868 61.503 62.300 0.118 0.000 0.842 119 V CB 1.835 33.754 31.823 0.160 0.000 0.996 119 V HN 0.122 nan 8.190 nan 0.000 0.426 120 D N 5.036 125.496 120.400 0.100 0.000 2.885 120 D HA 0.282 4.949 4.640 0.045 0.000 0.234 120 D C -0.377 175.946 176.300 0.038 0.000 1.129 120 D CA 0.538 54.603 54.000 0.109 0.000 0.991 120 D CB -0.418 40.496 40.800 0.190 0.000 1.137 120 D HN 0.423 nan 8.370 nan 0.000 0.459 121 L N 0.288 121.528 121.223 0.028 0.000 2.388 121 L HA 0.833 5.200 4.340 0.045 0.000 0.264 121 L C -0.402 176.604 176.870 0.226 0.000 0.998 121 L CA -1.057 53.782 54.840 -0.003 0.000 0.817 121 L CB 2.122 43.946 42.059 -0.392 0.000 1.338 121 L HN 0.003 nan 8.230 nan 0.000 0.414 122 A N 2.463 125.403 122.820 0.200 0.000 2.556 122 A HA 0.882 5.229 4.320 0.045 0.000 0.294 122 A C -1.538 176.142 177.584 0.161 0.000 1.091 122 A CA -0.521 51.632 52.037 0.193 0.000 0.704 122 A CB 1.703 20.755 19.000 0.088 0.000 1.300 122 A HN 0.585 nan 8.150 nan 0.000 0.406 123 L N 1.738 123.015 121.223 0.089 0.000 2.329 123 L HA 0.572 4.939 4.340 0.045 0.000 0.279 123 L C -0.941 175.921 176.870 -0.013 0.000 1.014 123 L CA -0.711 54.147 54.840 0.029 0.000 0.814 123 L CB 1.573 43.622 42.059 -0.016 0.000 1.257 123 L HN 0.475 nan 8.230 nan 0.000 0.424 124 I N 3.068 123.610 120.570 -0.046 0.000 2.418 124 I HA 0.406 4.603 4.170 0.045 0.000 0.287 124 I C -0.135 175.934 176.117 -0.079 0.000 1.008 124 I CA -0.472 60.795 61.300 -0.055 0.000 1.104 124 I CB 1.857 39.813 38.000 -0.074 0.000 1.264 124 I HN 0.599 nan 8.210 nan 0.000 0.438 125 R N 6.156 126.629 120.500 -0.046 0.000 2.294 125 R HA 0.693 5.059 4.340 0.045 0.000 0.319 125 R C -0.741 175.552 176.300 -0.012 0.000 0.984 125 R CA -0.690 55.386 56.100 -0.041 0.000 0.861 125 R CB 1.752 32.036 30.300 -0.026 0.000 1.104 125 R HN 0.458 nan 8.270 nan 0.000 0.451 126 L N 2.366 123.582 121.223 -0.012 0.000 2.360 126 L HA 0.471 4.838 4.340 0.045 0.000 0.271 126 L C 0.300 177.228 176.870 0.098 0.000 1.057 126 L CA -0.928 53.949 54.840 0.061 0.000 0.803 126 L CB 1.015 43.109 42.059 0.058 0.000 1.207 126 L HN 0.364 nan 8.230 nan 0.000 0.445 127 K N 1.361 121.851 120.400 0.150 0.000 2.098 127 K HA 0.413 4.760 4.320 0.045 0.000 0.257 127 K C -2.356 174.377 176.600 0.220 0.000 0.999 127 K CA -1.526 54.841 56.287 0.132 0.000 0.924 127 K CB 0.673 33.232 32.500 0.099 0.000 1.028 127 K HN 0.261 nan 8.250 nan 0.000 0.466 128 P HA 0.028 nan 4.420 nan 0.000 0.277 128 P C -1.110 176.279 177.300 0.148 0.000 1.271 128 P CA -0.518 62.714 63.100 0.220 0.000 0.795 128 P CB 0.353 32.130 31.700 0.128 0.000 1.101 129 D N -0.911 119.553 120.400 0.106 0.000 2.346 129 D HA -0.066 4.601 4.640 0.045 0.000 0.249 129 D C 1.139 177.422 176.300 -0.028 0.000 1.308 129 D CA -0.097 53.849 54.000 -0.091 0.000 0.987 129 D CB -0.390 40.332 40.800 -0.130 0.000 1.114 129 D HN 0.487 nan 8.370 nan 0.000 0.529 130 Q N -1.401 118.370 119.800 -0.049 0.000 2.500 130 Q HA -0.182 4.185 4.340 0.045 0.000 0.213 130 Q C 0.791 176.790 176.000 -0.001 0.000 0.974 130 Q CA 1.255 57.045 55.803 -0.021 0.000 0.918 130 Q CB -0.539 28.183 28.738 -0.027 0.000 0.980 130 Q HN 0.516 nan 8.270 nan 0.000 0.505 131 N N -0.002 118.702 118.700 0.008 0.000 2.280 131 N HA 0.119 4.886 4.740 0.045 0.000 0.192 131 N C 0.483 176.011 175.510 0.031 0.000 1.109 131 N CA 0.700 53.762 53.050 0.019 0.000 0.855 131 N CB 0.592 39.094 38.487 0.024 0.000 0.974 131 N HN 0.414 nan 8.380 nan 0.000 0.482 132 G N -0.219 108.604 108.800 0.038 0.000 2.136 132 G HA2 -0.225 3.762 3.960 0.045 0.000 0.242 132 G HA3 -0.225 3.762 3.960 0.045 0.000 0.242 132 G C -0.408 174.533 174.900 0.068 0.000 0.989 132 G CA 0.334 45.464 45.100 0.049 0.000 0.682 132 G HN 0.186 nan 8.290 nan 0.000 0.522 133 V N 1.332 121.299 119.914 0.088 0.000 2.383 133 V HA 0.586 4.733 4.120 0.045 0.000 0.275 133 V C 0.963 177.165 176.094 0.181 0.000 1.036 133 V CA -0.214 62.154 62.300 0.112 0.000 0.889 133 V CB 1.502 33.393 31.823 0.112 0.000 0.985 133 V HN 0.350 nan 8.190 nan 0.000 0.459 134 S N 3.483 119.264 115.700 0.136 0.000 2.592 134 S HA 0.220 4.717 4.470 0.045 0.000 0.271 134 S C 0.970 175.620 174.600 0.083 0.000 1.326 134 S CA -0.519 57.756 58.200 0.126 0.000 1.024 134 S CB 1.190 64.420 63.200 0.050 0.000 0.921 134 S HN 0.703 nan 8.310 nan 0.000 0.527 135 L N 3.612 124.782 121.223 -0.088 0.000 2.083 135 L HA 0.058 4.425 4.340 0.045 0.000 0.209 135 L C 2.174 178.955 176.870 -0.149 0.000 1.083 135 L CA 2.080 56.749 54.840 -0.285 0.000 0.752 135 L CB -1.294 40.341 42.059 -0.708 0.000 0.899 135 L HN 0.827 nan 8.230 nan 0.000 0.433 136 G N -1.573 107.163 108.800 -0.106 0.000 2.625 136 G HA2 -0.192 3.795 3.960 0.045 0.000 0.214 136 G HA3 -0.192 3.795 3.960 0.045 0.000 0.214 136 G C 1.111 175.993 174.900 -0.031 0.000 1.132 136 G CA 0.685 45.746 45.100 -0.066 0.000 0.782 136 G HN 0.413 nan 8.290 nan 0.000 0.538 137 D N 0.096 120.490 120.400 -0.009 0.000 2.327 137 D HA 0.060 4.727 4.640 0.045 0.000 0.205 137 D C 2.258 178.570 176.300 0.021 0.000 0.989 137 D CA 0.519 54.527 54.000 0.014 0.000 0.873 137 D CB 0.235 41.056 40.800 0.035 0.000 0.955 137 D HN 0.316 nan 8.370 nan 0.000 0.515 138 K N -0.256 120.152 120.400 0.012 0.000 2.242 138 K HA 0.218 4.565 4.320 0.045 0.000 0.200 138 K C 0.670 177.244 176.600 -0.044 0.000 1.050 138 K CA 0.518 56.823 56.287 0.031 0.000 0.981 138 K CB 1.359 33.913 32.500 0.090 0.000 0.795 138 K HN 0.025 nan 8.250 nan 0.000 0.477 139 I N 0.619 121.117 120.570 -0.119 0.000 2.582 139 I HA 0.105 4.302 4.170 0.045 0.000 0.292 139 I C -0.677 175.411 176.117 -0.048 0.000 1.066 139 I CA -0.664 60.557 61.300 -0.131 0.000 1.053 139 I CB 2.405 40.230 38.000 -0.291 0.000 1.241 139 I HN -0.138 nan 8.210 nan 0.000 0.421 140 S N 6.342 122.046 115.700 0.007 0.000 2.531 140 S HA 0.273 4.770 4.470 0.045 0.000 0.279 140 S C -2.265 172.382 174.600 0.077 0.000 1.305 140 S CA -0.814 57.401 58.200 0.025 0.000 1.058 140 S CB 0.479 63.682 63.200 0.006 0.000 0.899 140 S HN 0.297 nan 8.310 nan 0.000 0.493 141 P HA 0.189 nan 4.420 nan 0.000 0.272 141 P C -0.789 176.631 177.300 0.201 0.000 1.240 141 P CA -0.357 62.796 63.100 0.088 0.000 0.791 141 P CB 0.378 32.100 31.700 0.037 0.000 0.978 142 A N 1.867 124.829 122.820 0.236 0.000 2.498 142 A HA 0.083 4.429 4.320 0.045 0.000 0.239 142 A C 0.142 177.881 177.584 0.259 0.000 1.068 142 A CA 0.134 52.394 52.037 0.371 0.000 0.766 142 A CB -0.374 18.805 19.000 0.298 0.000 1.003 142 A HN 0.411 nan 8.150 nan 0.000 0.497 143 K N 1.910 122.500 120.400 0.316 0.000 2.276 143 K HA 0.330 4.677 4.320 0.045 0.000 0.283 143 K C -0.533 176.129 176.600 0.104 0.000 1.044 143 K CA -0.156 56.219 56.287 0.147 0.000 0.944 143 K CB 0.789 33.358 32.500 0.117 0.000 1.012 143 K HN 0.515 nan 8.250 nan 0.000 0.472 144 I N 2.997 123.590 120.570 0.038 0.000 2.325 144 I HA 0.141 4.338 4.170 0.045 0.000 0.291 144 I C 0.977 177.088 176.117 -0.011 0.000 1.019 144 I CA 0.037 61.332 61.300 -0.007 0.000 1.302 144 I CB 0.701 38.692 38.000 -0.016 0.000 1.401 144 I HN 0.791 nan 8.210 nan 0.000 0.485 145 G N 4.653 113.434 108.800 -0.033 0.000 2.945 145 G HA2 0.482 4.469 3.960 0.045 0.000 0.156 145 G HA3 0.482 4.469 3.960 0.045 0.000 0.156 145 G C -0.503 174.376 174.900 -0.035 0.000 1.375 145 G CA -0.093 44.993 45.100 -0.024 0.000 1.039 145 G HN 0.510 nan 8.290 nan 0.000 0.586 146 T N -1.953 112.581 114.554 -0.034 0.000 2.894 146 T HA 0.442 4.819 4.350 0.045 0.000 0.309 146 T C 0.811 175.489 174.700 -0.037 0.000 1.208 146 T CA 0.292 62.373 62.100 -0.032 0.000 1.016 146 T CB 1.517 70.377 68.868 -0.014 0.000 1.192 146 T HN 0.707 nan 8.240 nan 0.000 0.491 147 S N 2.355 118.033 115.700 -0.037 0.000 2.535 147 S HA 0.076 4.573 4.470 0.045 0.000 0.214 147 S C 1.474 176.065 174.600 -0.015 0.000 0.980 147 S CA -0.179 57.999 58.200 -0.036 0.000 0.907 147 S CB -0.186 62.985 63.200 -0.048 0.000 0.790 147 S HN 0.661 nan 8.310 nan 0.000 0.510 148 N N 3.443 122.139 118.700 -0.007 0.000 2.137 148 N HA -0.136 4.631 4.740 0.045 0.000 0.190 148 N C 0.714 176.228 175.510 0.006 0.000 1.017 148 N CA 1.906 54.958 53.050 0.003 0.000 0.859 148 N CB -0.499 37.992 38.487 0.007 0.000 1.002 148 N HN 0.801 nan 8.380 nan 0.000 0.428 149 D N -0.335 120.067 120.400 0.004 0.000 2.339 149 D HA 0.075 4.742 4.640 0.045 0.000 0.217 149 D C 0.469 176.775 176.300 0.011 0.000 1.050 149 D CA -0.106 53.899 54.000 0.008 0.000 0.856 149 D CB -0.231 40.573 40.800 0.008 0.000 0.922 149 D HN 0.164 nan 8.370 nan 0.000 0.518 150 L N 0.793 122.021 121.223 0.007 0.000 2.464 150 L HA 0.290 4.657 4.340 0.045 0.000 0.264 150 L C 0.725 177.609 176.870 0.024 0.000 1.199 150 L CA -0.132 54.715 54.840 0.012 0.000 0.818 150 L CB 0.507 42.567 42.059 0.002 0.000 1.102 150 L HN 0.097 nan 8.230 nan 0.000 0.473 151 K N -0.326 120.094 120.400 0.033 0.000 2.536 151 K HA 0.315 4.662 4.320 0.045 0.000 0.269 151 K C -1.282 175.354 176.600 0.060 0.000 0.965 151 K CA -1.020 55.293 56.287 0.043 0.000 0.860 151 K CB 1.624 34.147 32.500 0.039 0.000 1.423 151 K HN 0.320 nan 8.250 nan 0.000 0.438 152 D N 0.378 120.820 120.400 0.069 0.000 2.571 152 D HA 0.023 4.690 4.640 0.045 0.000 0.231 152 D C 1.038 177.394 176.300 0.093 0.000 1.133 152 D CA 2.940 56.995 54.000 0.092 0.000 0.862 152 D CB 0.514 41.368 40.800 0.089 0.000 1.179 152 D HN 0.827 nan 8.370 nan 0.000 0.474 153 G N 3.459 112.331 108.800 0.119 0.000 2.253 153 G HA2 -0.257 3.730 3.960 0.045 0.000 0.251 153 G HA3 -0.257 3.730 3.960 0.045 0.000 0.251 153 G C 0.275 175.233 174.900 0.098 0.000 0.998 153 G CA 0.318 45.485 45.100 0.112 0.000 0.621 153 G HN 0.621 nan 8.290 nan 0.000 0.524 154 D N 1.539 121.989 120.400 0.083 0.000 2.472 154 D HA 0.398 5.065 4.640 0.045 0.000 0.237 154 D C 0.653 176.995 176.300 0.070 0.000 1.141 154 D CA 0.565 54.603 54.000 0.064 0.000 0.875 154 D CB 0.586 41.413 40.800 0.044 0.000 1.192 154 D HN 0.207 nan 8.370 nan 0.000 0.450 155 K N 2.254 122.689 120.400 0.058 0.000 2.206 155 K HA 0.565 4.912 4.320 0.045 0.000 0.264 155 K C -0.242 176.378 176.600 0.034 0.000 0.967 155 K CA -0.579 55.745 56.287 0.061 0.000 0.844 155 K CB 1.707 34.248 32.500 0.068 0.000 1.099 155 K HN 0.354 nan 8.250 nan 0.000 0.441 156 L N 0.785 122.018 121.223 0.017 0.000 2.322 156 L HA 0.429 4.795 4.340 0.045 0.000 0.252 156 L C -0.293 176.584 176.870 0.012 0.000 1.055 156 L CA -1.072 53.766 54.840 -0.003 0.000 0.849 156 L CB 1.902 43.921 42.059 -0.067 0.000 1.446 156 L HN 0.344 nan 8.230 nan 0.000 0.416 157 E N 2.135 122.353 120.200 0.030 0.000 2.158 157 E HA 0.430 4.807 4.350 0.045 0.000 0.271 157 E C -1.319 175.323 176.600 0.070 0.000 0.911 157 E CA -0.426 56.007 56.400 0.055 0.000 0.767 157 E CB 2.692 32.421 29.700 0.048 0.000 1.120 157 E HN 0.373 nan 8.360 nan 0.000 0.405 158 L N 4.764 126.022 121.223 0.058 0.000 2.287 158 L HA 0.530 4.897 4.340 0.045 0.000 0.287 158 L C -1.033 175.899 176.870 0.104 0.000 1.022 158 L CA -0.498 54.379 54.840 0.062 0.000 0.814 158 L CB 0.546 42.609 42.059 0.007 0.000 1.217 158 L HN 0.459 nan 8.230 nan 0.000 0.420 159 I N 5.192 125.843 120.570 0.136 0.000 2.433 159 I HA 0.800 4.997 4.170 0.045 0.000 0.292 159 I C 0.347 176.527 176.117 0.106 0.000 1.001 159 I CA -0.432 60.928 61.300 0.099 0.000 1.119 159 I CB 1.710 39.730 38.000 0.033 0.000 1.289 159 I HN 0.765 nan 8.210 nan 0.000 0.438 160 G N 4.067 112.896 108.800 0.049 0.000 2.490 160 G HA2 0.426 4.413 3.960 0.045 0.000 0.308 160 G HA3 0.426 4.413 3.960 0.045 0.000 0.308 160 G C -2.191 172.677 174.900 -0.053 0.000 1.286 160 G CA -0.456 44.687 45.100 0.073 0.000 0.825 160 G HN 0.290 nan 8.290 nan 0.000 0.479 161 Y N 1.855 122.278 120.300 0.204 0.000 2.721 161 Y HA 0.398 4.971 4.550 0.039 0.000 0.328 161 Y C -1.709 174.340 175.900 0.249 0.000 1.003 161 Y CA -2.034 56.204 58.100 0.230 0.000 1.275 161 Y CB 2.113 40.699 38.460 0.211 0.000 1.097 161 Y HN 0.175 nan 8.280 nan 0.000 0.514 162 P HA -0.055 nan 4.420 nan 0.000 0.235 162 P C 1.064 178.552 177.300 0.312 0.000 1.765 162 P CA 0.209 63.472 63.100 0.273 0.000 1.034 162 P CB -0.467 31.374 31.700 0.235 0.000 1.984 163 F N 3.441 123.516 119.950 0.209 0.000 2.063 163 F HA -0.317 4.238 4.527 0.045 0.000 0.297 163 F C 1.094 176.986 175.800 0.154 0.000 1.099 163 F CA 2.273 60.380 58.000 0.179 0.000 1.220 163 F CB -0.639 38.452 39.000 0.150 0.000 0.972 163 F HN 0.107 nan 8.300 nan 0.000 0.487 164 D N -2.105 118.482 120.400 0.312 0.000 2.309 164 D HA -0.166 4.500 4.640 0.045 0.000 0.212 164 D C 1.712 178.094 176.300 0.137 0.000 0.968 164 D CA 1.555 55.677 54.000 0.203 0.000 0.882 164 D CB -0.264 40.685 40.800 0.249 0.000 0.918 164 D HN 0.553 nan 8.370 nan 0.000 0.503 165 H N -0.196 118.888 119.070 0.023 0.000 2.355 165 H HA 0.261 4.843 4.556 0.044 0.000 0.312 165 H C -0.140 175.173 175.328 -0.024 0.000 1.051 165 H CA 0.775 56.818 56.048 -0.009 0.000 1.389 165 H CB 0.618 30.373 29.762 -0.012 0.000 1.455 165 H HN -0.274 nan 8.280 nan 0.000 0.575 166 K N 0.917 121.239 120.400 -0.130 0.000 2.535 166 K HA 0.288 4.635 4.320 0.045 0.000 0.250 166 K C -1.368 175.197 176.600 -0.058 0.000 0.948 166 K CA -0.822 55.377 56.287 -0.147 0.000 0.796 166 K CB 2.743 35.194 32.500 -0.082 0.000 1.216 166 K HN 0.048 nan 8.250 nan 0.000 0.432 167 V N 3.895 123.720 119.914 -0.148 0.000 2.572 167 V HA 0.031 4.178 4.120 0.045 0.000 0.291 167 V C 0.568 176.708 176.094 0.077 0.000 1.039 167 V CA -0.335 61.881 62.300 -0.140 0.000 1.055 167 V CB 0.072 31.763 31.823 -0.220 0.000 0.969 167 V HN 0.781 nan 8.190 nan 0.000 0.482 168 N N 3.428 122.251 118.700 0.205 0.000 2.727 168 N HA -0.191 4.576 4.740 0.045 0.000 0.249 168 N C -0.101 175.626 175.510 0.362 0.000 1.048 168 N CA 0.943 54.138 53.050 0.242 0.000 0.714 168 N CB -0.798 37.734 38.487 0.074 0.000 0.959 168 N HN 0.882 nan 8.380 nan 0.000 0.544 169 Q N -0.285 119.768 119.800 0.422 0.000 2.320 169 Q HA 0.332 4.699 4.340 0.045 0.000 0.268 169 Q C 0.108 176.198 176.000 0.151 0.000 1.023 169 Q CA -0.345 55.619 55.803 0.268 0.000 0.744 169 Q CB 1.957 30.846 28.738 0.253 0.000 1.246 169 Q HN 0.319 nan 8.270 nan 0.000 0.462 170 M N 3.203 122.684 119.600 -0.199 0.000 2.246 170 M HA 0.069 4.576 4.480 0.045 0.000 0.350 170 M C -1.169 174.926 176.300 -0.342 0.000 1.406 170 M CA 0.674 55.666 55.300 -0.514 0.000 1.089 170 M CB 0.169 32.457 32.600 -0.521 0.000 1.782 170 M HN 0.638 nan 8.290 nan 0.000 0.457 171 H N 2.957 121.876 119.070 -0.253 0.000 2.747 171 H HA 0.563 5.145 4.556 0.043 0.000 0.371 171 H C -0.976 174.261 175.328 -0.152 0.000 1.161 171 H CA -0.802 55.087 56.048 -0.264 0.000 1.167 171 H CB 1.295 30.821 29.762 -0.393 0.000 1.732 171 H HN 0.585 nan 8.280 nan 0.000 0.544 172 R N 0.614 121.084 120.500 -0.051 0.000 2.604 172 R HA 0.830 5.197 4.340 0.045 0.000 0.287 172 R C -1.076 175.292 176.300 0.115 0.000 0.970 172 R CA -0.907 55.226 56.100 0.055 0.000 0.946 172 R CB 1.482 31.828 30.300 0.076 0.000 1.127 172 R HN 0.374 nan 8.270 nan 0.000 0.473 173 S N 0.905 116.719 115.700 0.189 0.000 2.532 173 S HA 0.160 4.657 4.470 0.045 0.000 0.299 173 S C -1.101 173.608 174.600 0.182 0.000 1.105 173 S CA -0.829 57.541 58.200 0.282 0.000 1.018 173 S CB 1.637 65.011 63.200 0.289 0.000 1.021 173 S HN 0.682 nan 8.310 nan 0.000 0.483 174 E N 3.307 123.626 120.200 0.200 0.000 2.289 174 E HA 0.409 4.786 4.350 0.045 0.000 0.278 174 E C -0.648 176.055 176.600 0.173 0.000 1.032 174 E CA -0.440 56.055 56.400 0.158 0.000 0.854 174 E CB 0.442 30.239 29.700 0.162 0.000 1.046 174 E HN 0.658 nan 8.360 nan 0.000 0.409 175 I N 0.629 121.262 120.570 0.105 0.000 2.693 175 I HA 0.544 4.741 4.170 0.045 0.000 0.303 175 I C -0.697 175.500 176.117 0.133 0.000 1.025 175 I CA -0.894 60.470 61.300 0.107 0.000 1.086 175 I CB 2.007 39.975 38.000 -0.054 0.000 1.268 175 I HN 0.432 nan 8.210 nan 0.000 0.440 176 E N 5.691 126.029 120.200 0.230 0.000 2.185 176 E HA 0.447 4.824 4.350 0.045 0.000 0.261 176 E C -1.280 175.495 176.600 0.291 0.000 0.879 176 E CA -0.769 55.780 56.400 0.250 0.000 0.756 176 E CB 1.622 31.507 29.700 0.308 0.000 1.152 176 E HN 0.691 nan 8.360 nan 0.000 0.416 177 L N 2.954 124.298 121.223 0.201 0.000 2.467 177 L HA 0.232 4.599 4.340 0.045 0.000 0.270 177 L C 0.779 177.780 176.870 0.219 0.000 1.205 177 L CA 0.336 55.295 54.840 0.198 0.000 0.828 177 L CB 1.079 43.210 42.059 0.119 0.000 1.101 177 L HN 0.608 nan 8.230 nan 0.000 0.479 178 T N -1.148 113.518 114.554 0.187 0.000 2.626 178 T HA 0.219 4.596 4.350 0.045 0.000 0.279 178 T C -0.340 174.445 174.700 0.141 0.000 0.983 178 T CA -0.053 62.163 62.100 0.194 0.000 1.059 178 T CB 1.285 70.280 68.868 0.213 0.000 1.396 178 T HN 0.749 nan 8.240 nan 0.000 0.519 179 T N 2.485 117.132 114.554 0.154 0.000 2.417 179 T HA -0.073 4.304 4.350 0.045 0.000 0.202 179 T C 1.290 176.049 174.700 0.100 0.000 1.204 179 T CA 0.513 62.688 62.100 0.125 0.000 3.616 179 T CB -1.424 67.535 68.868 0.152 0.000 0.734 179 T HN 0.468 nan 8.240 nan 0.000 0.256 180 L N 2.257 123.530 121.223 0.083 0.000 2.610 180 L HA -0.002 4.365 4.340 0.045 0.000 0.232 180 L C 2.667 179.572 176.870 0.059 0.000 1.149 180 L CA 0.634 55.517 54.840 0.071 0.000 0.872 180 L CB -0.490 41.606 42.059 0.061 0.000 0.992 180 L HN 0.838 nan 8.230 nan 0.000 0.447 181 S N -0.049 115.684 115.700 0.055 0.000 2.428 181 S HA -0.113 4.384 4.470 0.045 0.000 0.230 181 S C 1.591 176.217 174.600 0.042 0.000 1.014 181 S CA 0.364 58.588 58.200 0.041 0.000 0.957 181 S CB -0.127 63.092 63.200 0.032 0.000 0.784 181 S HN 0.463 nan 8.310 nan 0.000 0.499 182 R N 1.868 122.402 120.500 0.057 0.000 2.893 182 R HA 0.498 4.865 4.340 0.045 0.000 0.317 182 R C 0.835 177.198 176.300 0.105 0.000 1.239 182 R CA 0.190 56.326 56.100 0.060 0.000 1.128 182 R CB 0.021 30.352 30.300 0.052 0.000 1.377 182 R HN 0.524 nan 8.270 nan 0.000 0.583 183 G N 0.868 109.731 108.800 0.105 0.000 2.685 183 G HA2 -0.244 3.743 3.960 0.045 0.000 0.387 183 G HA3 -0.244 3.743 3.960 0.045 0.000 0.387 183 G C -1.061 173.894 174.900 0.093 0.000 1.324 183 G CA -1.046 44.138 45.100 0.140 0.000 0.878 183 G HN 0.169 nan 8.290 nan 0.000 0.527 184 L N 1.164 122.396 121.223 0.014 0.000 2.515 184 L HA 0.567 4.934 4.340 0.045 0.000 0.281 184 L C 1.037 177.957 176.870 0.083 0.000 1.131 184 L CA 0.526 55.386 54.840 0.033 0.000 0.905 184 L CB -0.268 41.773 42.059 -0.029 0.000 1.246 184 L HN 0.541 nan 8.230 nan 0.000 0.463 185 R N 4.340 124.909 120.500 0.115 0.000 2.637 185 R HA 0.706 5.073 4.340 0.045 0.000 0.291 185 R C -1.515 174.827 176.300 0.071 0.000 0.963 185 R CA -0.651 55.425 56.100 -0.040 0.000 0.901 185 R CB 1.948 32.175 30.300 -0.121 0.000 1.160 185 R HN 0.561 nan 8.270 nan 0.000 0.457 186 Y N -0.960 119.269 120.300 -0.118 0.000 2.641 186 Y HA 0.404 4.979 4.550 0.043 0.000 0.333 186 Y C -1.600 174.226 175.900 -0.123 0.000 1.174 186 Y CA -1.546 56.508 58.100 -0.076 0.000 1.057 186 Y CB 0.485 38.954 38.460 0.014 0.000 1.322 186 Y HN 0.351 nan 8.280 nan 0.000 0.457 187 Y N 1.141 121.570 120.300 0.216 0.000 2.310 187 Y HA 0.723 5.300 4.550 0.046 0.000 0.326 187 Y C 0.804 176.553 175.900 -0.251 0.000 1.151 187 Y CA 0.574 58.690 58.100 0.026 0.000 1.195 187 Y CB 1.817 40.288 38.460 0.018 0.000 1.210 187 Y HN 1.043 nan 8.280 nan 0.000 0.483 188 G N 1.726 110.180 108.800 -0.578 0.000 2.340 188 G HA2 0.245 4.232 3.960 0.045 0.000 0.300 188 G HA3 0.245 4.232 3.960 0.045 0.000 0.300 188 G C -2.403 172.271 174.900 -0.376 0.000 1.488 188 G CA -1.157 43.647 45.100 -0.493 0.000 0.878 188 G HN 0.356 nan 8.290 nan 0.000 0.618 189 F N 2.413 122.188 119.950 -0.293 0.000 2.411 189 F HA 0.749 5.304 4.527 0.047 0.000 0.355 189 F C 0.648 176.297 175.800 -0.252 0.000 1.117 189 F CA 0.307 58.031 58.000 -0.460 0.000 1.139 189 F CB 1.403 40.007 39.000 -0.660 0.000 1.120 189 F HN 0.815 nan 8.300 nan 0.000 0.493 190 T N 3.828 117.777 114.554 -1.009 0.000 2.821 190 T HA 0.743 5.120 4.350 0.045 0.000 0.306 190 T C -0.927 173.382 174.700 -0.650 0.000 1.313 190 T CA -0.475 61.183 62.100 -0.736 0.000 1.012 190 T CB 1.130 69.718 68.868 -0.466 0.000 1.298 190 T HN 0.859 nan 8.240 nan 0.000 0.502 191 V N -2.243 117.459 119.914 -0.352 0.000 3.158 191 V HA 0.695 4.842 4.120 0.045 0.000 0.311 191 V C -2.329 173.794 176.094 0.048 0.000 1.181 191 V CA -2.642 59.582 62.300 -0.126 0.000 1.054 191 V CB 1.122 32.911 31.823 -0.056 0.000 1.085 191 V HN 0.607 nan 8.190 nan 0.000 0.446 192 P HA -0.102 nan 4.420 nan 0.000 0.217 192 P C 1.528 178.946 177.300 0.198 0.000 1.151 192 P CA 2.386 65.584 63.100 0.163 0.000 0.849 192 P CB -0.037 31.745 31.700 0.137 0.000 0.787 193 G N -1.301 107.624 108.800 0.209 0.000 2.534 193 G HA2 -0.215 3.772 3.960 0.045 0.000 0.217 193 G HA3 -0.215 3.772 3.960 0.045 0.000 0.217 193 G C 1.283 176.334 174.900 0.251 0.000 1.128 193 G CA 0.426 45.668 45.100 0.237 0.000 0.784 193 G HN 0.316 nan 8.290 nan 0.000 0.542 194 N N 0.385 119.217 118.700 0.219 0.000 2.550 194 N HA 0.025 4.792 4.740 0.045 0.000 0.186 194 N C 0.613 176.329 175.510 0.344 0.000 1.110 194 N CA -0.041 53.132 53.050 0.204 0.000 0.912 194 N CB 0.122 38.611 38.487 0.003 0.000 0.968 194 N HN 0.051 nan 8.380 nan 0.000 0.448 195 S N 0.045 115.964 115.700 0.365 0.000 2.673 195 S HA 0.199 4.696 4.470 0.045 0.000 0.308 195 S C 1.353 176.081 174.600 0.214 0.000 1.246 195 S CA 0.685 59.085 58.200 0.333 0.000 1.077 195 S CB 0.276 63.650 63.200 0.292 0.000 0.814 195 S HN 0.592 nan 8.310 nan 0.000 0.503 196 G N 2.920 111.828 108.800 0.180 0.000 2.157 196 G HA2 -0.248 3.739 3.960 0.045 0.000 0.239 196 G HA3 -0.248 3.739 3.960 0.045 0.000 0.239 196 G C 0.163 175.167 174.900 0.174 0.000 0.982 196 G CA 0.003 45.180 45.100 0.130 0.000 0.650 196 G HN 0.710 nan 8.290 nan 0.000 0.527 197 S N 0.422 116.258 115.700 0.227 0.000 2.576 197 S HA 0.542 5.039 4.470 0.045 0.000 0.276 197 S C 0.998 175.683 174.600 0.142 0.000 1.339 197 S CA 0.252 58.574 58.200 0.203 0.000 1.039 197 S CB 1.405 64.716 63.200 0.184 0.000 0.902 197 S HN 1.261 nan 8.310 nan 0.000 0.516 198 G N 1.395 110.284 108.800 0.148 0.000 2.415 198 G HA2 0.544 4.530 3.960 0.045 0.000 0.269 198 G HA3 0.544 4.530 3.960 0.045 0.000 0.269 198 G C -0.619 174.268 174.900 -0.022 0.000 1.209 198 G CA -0.566 44.547 45.100 0.021 0.000 0.835 198 G HN 0.665 nan 8.290 nan 0.000 0.534 199 I N 1.263 121.652 120.570 -0.302 0.000 2.382 199 I HA 0.360 4.557 4.170 0.045 0.000 0.286 199 I C -0.947 174.922 176.117 -0.414 0.000 1.002 199 I CA -0.412 60.754 61.300 -0.224 0.000 1.135 199 I CB 1.473 39.325 38.000 -0.246 0.000 1.288 199 I HN 0.214 nan 8.210 nan 0.000 0.448 200 F N 4.408 124.289 119.950 -0.116 0.000 2.522 200 F HA 0.419 4.975 4.527 0.048 0.000 0.324 200 F C 0.385 176.138 175.800 -0.079 0.000 1.077 200 F CA -0.832 57.105 58.000 -0.104 0.000 0.944 200 F CB 1.407 40.314 39.000 -0.155 0.000 1.175 200 F HN 0.476 nan 8.300 nan 0.000 0.468 201 N N -0.991 117.776 118.700 0.111 0.000 2.478 201 N HA 0.199 4.965 4.740 0.045 0.000 0.275 201 N C 0.686 176.245 175.510 0.082 0.000 1.221 201 N CA -0.264 52.824 53.050 0.064 0.000 0.979 201 N CB 0.501 39.007 38.487 0.031 0.000 1.202 201 N HN 0.510 nan 8.380 nan 0.000 0.564 202 S N -0.987 114.745 115.700 0.055 0.000 2.420 202 S HA -0.239 4.257 4.470 0.045 0.000 0.237 202 S C 1.189 175.824 174.600 0.058 0.000 1.023 202 S CA 1.073 59.302 58.200 0.049 0.000 0.991 202 S CB -0.594 62.629 63.200 0.038 0.000 0.792 202 S HN 0.722 nan 8.310 nan 0.000 0.488 203 N N 1.590 120.330 118.700 0.067 0.000 2.461 203 N HA 0.069 4.835 4.740 0.045 0.000 0.188 203 N C 1.156 176.740 175.510 0.122 0.000 1.134 203 N CA 0.754 53.848 53.050 0.073 0.000 0.878 203 N CB -0.278 38.243 38.487 0.057 0.000 0.972 203 N HN 0.683 nan 8.380 nan 0.000 0.456 204 G N 0.705 109.600 108.800 0.158 0.000 2.143 204 G HA2 -0.256 3.731 3.960 0.045 0.000 0.248 204 G HA3 -0.256 3.731 3.960 0.045 0.000 0.248 204 G C -0.418 174.739 174.900 0.428 0.000 0.991 204 G CA 0.162 45.422 45.100 0.266 0.000 0.689 204 G HN 0.516 nan 8.290 nan 0.000 0.522 205 E N -0.747 119.624 120.200 0.285 0.000 2.231 205 E HA 0.566 4.943 4.350 0.045 0.000 0.277 205 E C 0.002 176.619 176.600 0.027 0.000 0.999 205 E CA -1.081 55.437 56.400 0.196 0.000 0.827 205 E CB 1.874 31.622 29.700 0.080 0.000 1.101 205 E HN 0.179 nan 8.360 nan 0.000 0.393 206 L N 4.077 125.205 121.223 -0.158 0.000 2.369 206 L HA 0.041 4.408 4.340 0.045 0.000 0.279 206 L C 0.363 177.042 176.870 -0.319 0.000 1.108 206 L CA 0.284 54.779 54.840 -0.575 0.000 0.852 206 L CB 0.923 42.689 42.059 -0.489 0.000 1.169 206 L HN 0.570 nan 8.230 nan 0.000 0.452 207 V N 2.079 121.800 119.914 -0.323 0.000 3.605 207 V HA 0.770 4.916 4.120 0.045 0.000 0.284 207 V C 0.581 176.558 176.094 -0.195 0.000 1.386 207 V CA 0.536 62.719 62.300 -0.196 0.000 1.053 207 V CB -0.269 31.472 31.823 -0.137 0.000 0.857 207 V HN 0.866 nan 8.190 nan 0.000 0.436 208 G N -0.013 108.639 108.800 -0.247 0.000 2.523 208 G HA2 0.589 4.576 3.960 0.045 0.000 0.291 208 G HA3 0.589 4.576 3.960 0.045 0.000 0.291 208 G C -2.081 172.701 174.900 -0.197 0.000 1.450 208 G CA -0.584 44.394 45.100 -0.203 0.000 0.790 208 G HN 0.035 nan 8.290 nan 0.000 0.496 209 I N 1.011 121.493 120.570 -0.146 0.000 2.466 209 I HA 0.287 4.484 4.170 0.045 0.000 0.289 209 I C -0.162 175.949 176.117 -0.010 0.000 1.026 209 I CA -0.818 60.434 61.300 -0.080 0.000 1.078 209 I CB 1.583 39.524 38.000 -0.099 0.000 1.249 209 I HN 0.753 nan 8.210 nan 0.000 0.429 210 H N 3.992 123.073 119.070 0.020 0.000 2.848 210 H HA 0.126 4.707 4.556 0.042 0.000 0.341 210 H C 0.665 176.056 175.328 0.106 0.000 1.060 210 H CA 0.942 57.060 56.048 0.117 0.000 1.444 210 H CB 1.209 31.070 29.762 0.166 0.000 1.446 210 H HN 0.633 nan 8.280 nan 0.000 0.583 211 S N 2.531 117.852 115.700 -0.631 0.000 2.942 211 S HA 0.293 4.789 4.470 0.045 0.000 0.220 211 S C -0.017 174.441 174.600 -0.237 0.000 0.945 211 S CA 0.555 58.615 58.200 -0.232 0.000 0.851 211 S CB -0.264 62.931 63.200 -0.008 0.000 0.820 211 S HN 0.888 nan 8.310 nan 0.000 0.624 212 S N -0.434 115.070 115.700 -0.325 0.000 2.806 212 S HA 0.467 4.964 4.470 0.045 0.000 0.294 212 S C -2.050 172.545 174.600 -0.009 0.000 1.239 212 S CA -1.009 57.144 58.200 -0.079 0.000 1.052 212 S CB 0.789 63.952 63.200 -0.061 0.000 1.332 212 S HN 0.327 nan 8.310 nan 0.000 0.516 213 K N 0.771 121.176 120.400 0.010 0.000 2.182 213 K HA 0.771 5.118 4.320 0.045 0.000 0.262 213 K C -0.754 175.797 176.600 -0.082 0.000 0.957 213 K CA -0.681 55.600 56.287 -0.011 0.000 0.842 213 K CB 1.903 34.419 32.500 0.027 0.000 1.099 213 K HN 0.729 nan 8.250 nan 0.000 0.438 214 V N -1.488 118.349 119.914 -0.129 0.000 3.102 214 V HA 0.530 4.677 4.120 0.045 0.000 0.312 214 V C -0.034 175.963 176.094 -0.162 0.000 1.135 214 V CA -1.144 61.054 62.300 -0.170 0.000 1.022 214 V CB 1.636 33.309 31.823 -0.249 0.000 1.056 214 V HN 0.860 nan 8.190 nan 0.000 0.436 215 S N 0.881 116.496 115.700 -0.141 0.000 2.579 215 S HA 0.536 5.033 4.470 0.045 0.000 0.275 215 S C -0.398 174.157 174.600 -0.075 0.000 1.345 215 S CA 0.100 58.230 58.200 -0.117 0.000 1.031 215 S CB 0.125 63.262 63.200 -0.105 0.000 0.892 215 S HN 1.529 nan 8.310 nan 0.000 0.529 216 H N 1.138 120.059 119.070 -0.249 0.000 2.947 216 H HA 0.498 5.081 4.556 0.046 0.000 0.354 216 H C 0.494 175.634 175.328 -0.313 0.000 1.085 216 H CA -0.337 55.531 56.048 -0.300 0.000 1.253 216 H CB 0.363 29.870 29.762 -0.424 0.000 1.757 216 H HN 0.743 nan 8.280 nan 0.000 0.523 217 L N 1.236 122.053 121.223 -0.676 0.000 3.246 217 L HA -0.385 3.982 4.340 0.045 0.000 0.368 217 L C -0.139 176.567 176.870 -0.274 0.000 3.893 217 L CA 1.987 56.511 54.840 -0.526 0.000 1.714 217 L CB -1.540 40.157 42.059 -0.603 0.000 3.108 217 L HN 0.721 nan 8.230 nan 0.000 0.819 218 D N -1.114 119.172 120.400 -0.189 0.000 2.714 218 D HA 0.386 5.053 4.640 0.045 0.000 0.278 218 D C 0.496 176.765 176.300 -0.052 0.000 1.102 218 D CA -0.803 53.148 54.000 -0.082 0.000 1.108 218 D CB 0.488 41.279 40.800 -0.016 0.000 1.444 218 D HN 0.007 nan 8.370 nan 0.000 0.568 219 R N -0.233 120.243 120.500 -0.039 0.000 2.323 219 R HA 0.095 4.462 4.340 0.045 0.000 0.198 219 R C 0.330 176.596 176.300 -0.055 0.000 0.988 219 R CA 0.421 56.490 56.100 -0.053 0.000 1.041 219 R CB -0.141 30.129 30.300 -0.050 0.000 0.926 219 R HN 0.615 nan 8.270 nan 0.000 0.476 220 E N -0.473 119.709 120.200 -0.030 0.000 2.498 220 E HA 0.080 4.457 4.350 0.045 0.000 0.203 220 E C -0.442 175.966 176.600 -0.320 0.000 1.013 220 E CA 0.036 56.354 56.400 -0.137 0.000 0.927 220 E CB 0.467 30.081 29.700 -0.144 0.000 1.012 220 E HN 0.352 nan 8.360 nan 0.000 0.482 221 H N -0.415 118.578 119.070 -0.129 0.000 2.737 221 H HA 0.402 4.985 4.556 0.044 0.000 0.358 221 H C -0.335 174.839 175.328 -0.256 0.000 1.187 221 H CA -0.487 55.458 56.048 -0.171 0.000 1.221 221 H CB 1.266 30.912 29.762 -0.194 0.000 1.799 221 H HN -0.152 nan 8.280 nan 0.000 0.568 222 Q N 0.410 120.043 119.800 -0.278 0.000 2.458 222 Q HA 0.623 4.990 4.340 0.045 0.000 0.282 222 Q C -1.290 174.179 176.000 -0.886 0.000 1.106 222 Q CA -1.047 54.469 55.803 -0.479 0.000 0.814 222 Q CB 3.362 31.846 28.738 -0.423 0.000 1.425 222 Q HN 0.369 nan 8.270 nan 0.000 0.437 223 I N 0.135 120.283 120.570 -0.703 0.000 2.984 223 I HA 0.245 4.442 4.170 0.045 0.000 0.303 223 I C -1.591 174.340 176.117 -0.309 0.000 1.381 223 I CA -0.498 60.365 61.300 -0.728 0.000 0.988 223 I CB 2.418 39.835 38.000 -0.971 0.000 1.307 223 I HN 0.530 nan 8.210 nan 0.000 0.460 224 N N 3.482 122.054 118.700 -0.213 0.000 2.525 224 N HA 0.188 4.955 4.740 0.045 0.000 0.271 224 N C -1.572 173.617 175.510 -0.534 0.000 1.194 224 N CA 0.056 52.927 53.050 -0.299 0.000 0.964 224 N CB 0.918 39.099 38.487 -0.510 0.000 1.126 224 N HN 0.511 nan 8.380 nan 0.000 0.452 225 Y N -0.152 119.872 120.300 -0.461 0.000 2.409 225 Y HA 0.596 5.174 4.550 0.048 0.000 0.343 225 Y C -0.153 175.619 175.900 -0.213 0.000 0.973 225 Y CA -0.677 57.221 58.100 -0.338 0.000 1.064 225 Y CB 1.291 39.618 38.460 -0.221 0.000 1.207 225 Y HN 0.537 nan 8.280 nan 0.000 0.452 226 G N 2.841 111.238 108.800 -0.672 0.000 2.658 226 G HA2 0.573 4.560 3.960 0.045 0.000 0.292 226 G HA3 0.573 4.560 3.960 0.045 0.000 0.292 226 G C -2.117 172.373 174.900 -0.684 0.000 1.320 226 G CA -0.978 43.873 45.100 -0.415 0.000 0.933 226 G HN 0.561 nan 8.290 nan 0.000 0.476 227 V N 0.653 120.335 119.914 -0.387 0.000 2.357 227 V HA 0.631 4.778 4.120 0.045 0.000 0.284 227 V C 0.967 176.936 176.094 -0.207 0.000 1.018 227 V CA -0.382 61.739 62.300 -0.299 0.000 0.841 227 V CB 0.977 32.663 31.823 -0.228 0.000 0.991 227 V HN 0.975 nan 8.190 nan 0.000 0.437 228 G N 4.663 113.368 108.800 -0.159 0.000 2.467 228 G HA2 0.465 4.452 3.960 0.045 0.000 0.257 228 G HA3 0.465 4.452 3.960 0.045 0.000 0.257 228 G C -0.060 174.768 174.900 -0.121 0.000 1.227 228 G CA -0.623 44.404 45.100 -0.123 0.000 0.835 228 G HN 0.557 nan 8.290 nan 0.000 0.556 229 I N 2.946 123.443 120.570 -0.121 0.000 2.278 229 I HA 0.155 4.351 4.170 0.045 0.000 0.300 229 I C 1.293 177.375 176.117 -0.059 0.000 1.174 229 I CA -0.184 61.050 61.300 -0.110 0.000 1.347 229 I CB -0.519 37.414 38.000 -0.111 0.000 1.473 229 I HN 0.416 nan 8.210 nan 0.000 0.595 230 G N 4.517 113.298 108.800 -0.031 0.000 2.532 230 G HA2 0.208 4.195 3.960 0.045 0.000 0.291 230 G HA3 0.208 4.195 3.960 0.045 0.000 0.291 230 G C 0.782 175.703 174.900 0.036 0.000 1.349 230 G CA -0.520 44.587 45.100 0.011 0.000 1.038 230 G HN 0.536 nan 8.290 nan 0.000 0.518 231 N N -1.387 117.348 118.700 0.059 0.000 2.036 231 N HA -0.272 4.495 4.740 0.045 0.000 0.195 231 N C 1.885 177.462 175.510 0.113 0.000 1.037 231 N CA 1.864 54.958 53.050 0.072 0.000 0.855 231 N CB -0.283 38.250 38.487 0.077 0.000 1.033 231 N HN 0.525 nan 8.380 nan 0.000 0.423 232 Y N 1.893 122.210 120.300 0.029 0.000 2.145 232 Y HA -0.189 4.400 4.550 0.065 0.000 0.286 232 Y C 2.191 178.152 175.900 0.102 0.000 1.145 232 Y CA 1.102 59.236 58.100 0.057 0.000 1.148 232 Y CB -0.576 37.918 38.460 0.056 0.000 0.981 232 Y HN -0.165 nan 8.280 nan 0.000 0.507 233 V N 1.128 121.046 119.914 0.006 0.000 2.295 233 V HA -0.337 3.810 4.120 0.045 0.000 0.246 233 V C 2.339 178.430 176.094 -0.005 0.000 1.049 233 V CA 2.334 64.596 62.300 -0.063 0.000 1.024 233 V CB -0.651 31.066 31.823 -0.177 0.000 0.648 233 V HN 0.364 nan 8.190 nan 0.000 0.447 234 K N -0.098 120.292 120.400 -0.017 0.000 2.074 234 K HA -0.267 4.080 4.320 0.045 0.000 0.209 234 K C 2.359 178.950 176.600 -0.014 0.000 1.048 234 K CA 1.921 58.204 56.287 -0.008 0.000 0.926 234 K CB -0.349 32.147 32.500 -0.007 0.000 0.713 234 K HN 0.385 nan 8.250 nan 0.000 0.444 235 R N 1.135 121.611 120.500 -0.040 0.000 2.083 235 R HA -0.132 4.235 4.340 0.045 0.000 0.237 235 R C 2.185 178.429 176.300 -0.092 0.000 1.137 235 R CA 1.358 57.424 56.100 -0.056 0.000 0.951 235 R CB -0.096 30.174 30.300 -0.050 0.000 0.851 235 R HN 0.085 nan 8.270 nan 0.000 0.434 236 I N 0.953 121.431 120.570 -0.154 0.000 2.394 236 I HA -0.232 3.965 4.170 0.045 0.000 0.251 236 I C 2.360 178.403 176.117 -0.123 0.000 1.136 236 I CA 1.184 62.359 61.300 -0.208 0.000 1.425 236 I CB -0.693 37.080 38.000 -0.379 0.000 1.079 236 I HN 0.299 nan 8.210 nan 0.000 0.425 237 I N 1.027 121.608 120.570 0.019 0.000 2.252 237 I HA -0.277 3.920 4.170 0.045 0.000 0.245 237 I C 2.196 178.302 176.117 -0.018 0.000 1.102 237 I CA 1.057 62.378 61.300 0.035 0.000 1.385 237 I CB -0.371 37.679 38.000 0.083 0.000 1.064 237 I HN 0.244 nan 8.210 nan 0.000 0.414 238 N N 0.627 119.314 118.700 -0.022 0.000 2.166 238 N HA -0.243 4.524 4.740 0.045 0.000 0.186 238 N C 1.720 177.207 175.510 -0.039 0.000 1.019 238 N CA 1.273 54.308 53.050 -0.026 0.000 0.856 238 N CB -0.326 38.148 38.487 -0.022 0.000 0.993 238 N HN 0.479 nan 8.380 nan 0.000 0.426 239 E N 0.924 121.090 120.200 -0.057 0.000 2.072 239 E HA -0.076 4.301 4.350 0.045 0.000 0.190 239 E C 0.822 177.377 176.600 -0.074 0.000 0.982 239 E CA 0.960 57.321 56.400 -0.066 0.000 0.803 239 E CB 0.197 29.846 29.700 -0.085 0.000 0.755 239 E HN 0.255 nan 8.360 nan 0.000 0.453 240 K N 0.376 120.719 120.400 -0.096 0.000 2.358 240 K HA 0.095 4.442 4.320 0.045 0.000 0.200 240 K C 0.397 176.955 176.600 -0.071 0.000 1.030 240 K CA -0.387 55.842 56.287 -0.097 0.000 1.097 240 K CB 0.232 32.641 32.500 -0.151 0.000 0.862 240 K HN -0.012 nan 8.250 nan 0.000 0.534 241 N N 3.341 122.009 118.700 -0.052 0.000 2.479 241 N HA -0.049 4.718 4.740 0.045 0.000 0.257 241 N C -0.404 175.084 175.510 -0.036 0.000 1.232 241 N CA 0.646 53.674 53.050 -0.037 0.000 0.920 241 N CB 0.533 39.006 38.487 -0.024 0.000 1.105 241 N HN 0.314 nan 8.380 nan 0.000 0.444 242 E N 0.000 120.179 120.200 -0.035 0.000 2.725 242 E HA 0.000 4.377 4.350 0.045 0.000 0.291 242 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 242 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440