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 3d8s_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXMRIAYAGL RRKEEFKALA EKLGFTPLLF PVQATEKVPV PEYRDQVREL DATA SEQUENCE AQGVDLFLAT TGVGVRDLLE AGKALGLDLE GPLAKAFRLA RGAKAARALK DATA SEQUENCE EAGLPPHAVG DGTSKSLLPL LPQGRGVAAL QLYGKPLPLL ENALAERGYR DATA SEQUENCE VLPLMPYRHL PDPEGILRLE EAVLRGEVDA LAFVAAIQVE FLFEGAKDPK DATA SEQUENCE ALREALNTRV KALAVGRVTA DALREWGVKP FYVDETERLG SLLQGFKRAL DATA SEQUENCE Q 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.776 174.700 0.127 0.000 1.109 -1 T CA 0.000 62.150 62.100 0.084 0.000 1.349 -1 T CB 0.000 68.906 68.868 0.063 0.000 0.612 2 R N 3.242 123.822 120.500 0.133 0.000 2.215 2 R HA 0.712 5.034 4.340 -0.030 0.000 0.337 2 R C -0.366 175.986 176.300 0.086 0.000 1.010 2 R CA -0.268 55.903 56.100 0.118 0.000 0.871 2 R CB 0.910 31.269 30.300 0.097 0.000 1.134 2 R HN 0.543 nan 8.270 nan 0.000 0.477 3 I N 2.455 123.093 120.570 0.114 0.000 2.312 3 I HA 0.317 4.469 4.170 -0.030 0.000 0.290 3 I C 0.370 176.616 176.117 0.215 0.000 1.008 3 I CA -0.731 60.625 61.300 0.093 0.000 1.226 3 I CB 1.731 39.777 38.000 0.076 0.000 1.371 3 I HN 0.562 nan 8.210 nan 0.000 0.468 4 A N 6.499 129.370 122.820 0.084 0.000 2.366 4 A HA 0.341 4.643 4.320 -0.030 0.000 0.272 4 A C -1.087 176.431 177.584 -0.110 0.000 1.135 4 A CA -0.099 51.995 52.037 0.095 0.000 0.804 4 A CB 0.203 19.255 19.000 0.087 0.000 1.064 4 A HN 0.628 nan 8.150 nan 0.000 0.499 5 Y N 2.775 122.828 120.300 -0.412 0.000 2.342 5 Y HA 0.481 5.013 4.550 -0.030 0.000 0.338 5 Y C 0.735 176.382 175.900 -0.422 0.000 0.965 5 Y CA -0.613 57.034 58.100 -0.754 0.000 1.159 5 Y CB 1.441 38.947 38.460 -1.589 0.000 1.157 5 Y HN 0.678 nan 8.280 nan 0.000 0.486 6 A N 4.268 126.614 122.820 -0.789 0.000 2.275 6 A HA 0.320 4.622 4.320 -0.030 0.000 0.212 6 A C 1.161 178.357 177.584 -0.648 0.000 1.201 6 A CA 0.470 52.153 52.037 -0.590 0.000 0.843 6 A CB -0.721 17.960 19.000 -0.532 0.000 0.873 6 A HN 0.867 nan 8.150 nan 0.000 0.492 7 G N -1.432 106.612 108.800 -1.260 0.000 2.537 7 G HA2 0.405 4.347 3.960 -0.030 0.000 0.273 7 G HA3 0.405 4.347 3.960 -0.030 0.000 0.273 7 G C 0.534 175.191 174.900 -0.406 0.000 1.189 7 G CA -0.400 44.199 45.100 -0.836 0.000 0.881 7 G HN 0.113 nan 8.290 nan 0.000 0.535 8 L N -0.287 120.847 121.223 -0.148 0.000 2.168 8 L HA 0.306 4.628 4.340 -0.030 0.000 0.203 8 L C 1.901 178.803 176.870 0.053 0.000 1.078 8 L CA 1.074 55.894 54.840 -0.033 0.000 0.780 8 L CB -0.333 41.717 42.059 -0.014 0.000 0.939 8 L HN 0.473 nan 8.230 nan 0.000 0.451 9 R N -0.748 119.806 120.500 0.090 0.000 2.607 9 R HA 0.468 4.790 4.340 -0.030 0.000 0.261 9 R C -0.089 176.332 176.300 0.202 0.000 1.051 9 R CA -0.797 55.374 56.100 0.118 0.000 1.110 9 R CB 0.437 30.788 30.300 0.085 0.000 1.158 9 R HN -0.028 nan 8.270 nan 0.000 0.543 10 R N 0.013 120.592 120.500 0.132 0.000 3.758 10 R HA -0.246 4.077 4.340 -0.030 0.000 0.299 10 R C 0.510 176.848 176.300 0.064 0.000 1.182 10 R CA 0.916 57.075 56.100 0.098 0.000 0.809 10 R CB -1.602 28.757 30.300 0.099 0.000 1.249 10 R HN 0.637 nan 8.270 nan 0.000 0.497 11 K N 1.063 121.537 120.400 0.123 0.000 2.009 11 K HA -0.160 4.142 4.320 -0.030 0.000 0.210 11 K C 1.604 178.247 176.600 0.071 0.000 1.049 11 K CA 1.584 57.939 56.287 0.113 0.000 0.929 11 K CB -0.036 32.540 32.500 0.127 0.000 0.714 11 K HN 0.264 nan 8.250 nan 0.000 0.440 12 E N 0.617 120.847 120.200 0.049 0.000 2.150 12 E HA -0.200 4.132 4.350 -0.030 0.000 0.193 12 E C 1.939 178.544 176.600 0.009 0.000 0.985 12 E CA 0.839 57.256 56.400 0.028 0.000 0.814 12 E CB 0.051 29.763 29.700 0.019 0.000 0.752 12 E HN 0.403 nan 8.360 nan 0.000 0.466 13 E N 0.138 120.343 120.200 0.009 0.000 2.072 13 E HA -0.168 4.164 4.350 -0.030 0.000 0.191 13 E C 1.963 178.542 176.600 -0.036 0.000 0.985 13 E CA 0.532 56.927 56.400 -0.008 0.000 0.801 13 E CB -0.154 29.550 29.700 0.008 0.000 0.750 13 E HN 0.156 nan 8.360 nan 0.000 0.452 14 F N 1.883 121.691 119.950 -0.237 0.000 2.095 14 F HA -0.179 4.330 4.527 -0.030 0.000 0.298 14 F C 2.042 177.741 175.800 -0.167 0.000 1.104 14 F CA 1.653 59.453 58.000 -0.333 0.000 1.232 14 F CB -0.011 38.502 39.000 -0.812 0.000 0.987 14 F HN -0.125 nan 8.300 nan 0.000 0.475 15 K N 0.237 120.581 120.400 -0.092 0.000 2.026 15 K HA -0.140 4.162 4.320 -0.030 0.000 0.208 15 K C 2.333 178.836 176.600 -0.162 0.000 1.048 15 K CA 1.248 57.461 56.287 -0.123 0.000 0.929 15 K CB -0.654 31.853 32.500 0.011 0.000 0.713 15 K HN 0.375 nan 8.250 nan 0.000 0.439 16 A N 1.525 124.279 122.820 -0.111 0.000 1.902 16 A HA -0.131 4.171 4.320 -0.030 0.000 0.217 16 A C 2.167 179.682 177.584 -0.115 0.000 1.181 16 A CA 1.266 53.249 52.037 -0.090 0.000 0.623 16 A CB -0.618 18.349 19.000 -0.056 0.000 0.818 16 A HN 0.154 nan 8.150 nan 0.000 0.443 17 L N -0.879 120.257 121.223 -0.146 0.000 2.093 17 L HA -0.152 4.170 4.340 -0.030 0.000 0.208 17 L C 3.101 179.885 176.870 -0.144 0.000 1.085 17 L CA 0.867 55.631 54.840 -0.127 0.000 0.755 17 L CB -0.516 41.481 42.059 -0.102 0.000 0.904 17 L HN 0.443 nan 8.230 nan 0.000 0.435 18 A N 0.201 122.860 122.820 -0.268 0.000 1.865 18 A HA -0.262 4.040 4.320 -0.030 0.000 0.217 18 A C 2.155 179.682 177.584 -0.094 0.000 1.191 18 A CA 1.986 53.938 52.037 -0.142 0.000 0.623 18 A CB -0.542 18.238 19.000 -0.366 0.000 0.826 18 A HN 0.444 nan 8.150 nan 0.000 0.444 19 E N -0.656 119.473 120.200 -0.118 0.000 2.204 19 E HA -0.171 4.161 4.350 -0.030 0.000 0.194 19 E C 2.039 178.562 176.600 -0.127 0.000 0.989 19 E CA 1.121 57.459 56.400 -0.104 0.000 0.824 19 E CB -0.098 29.557 29.700 -0.075 0.000 0.756 19 E HN 0.687 nan 8.360 nan 0.000 0.477 20 K N 0.954 121.280 120.400 -0.122 0.000 2.097 20 K HA -0.139 4.163 4.320 -0.030 0.000 0.206 20 K C 1.488 177.987 176.600 -0.168 0.000 1.049 20 K CA 1.059 57.276 56.287 -0.117 0.000 0.933 20 K CB 0.089 32.536 32.500 -0.088 0.000 0.717 20 K HN 0.142 nan 8.250 nan 0.000 0.442 21 L N -0.384 120.692 121.223 -0.245 0.000 2.640 21 L HA 0.249 4.571 4.340 -0.030 0.000 0.230 21 L C 0.771 177.198 176.870 -0.738 0.000 1.123 21 L CA 0.260 54.844 54.840 -0.428 0.000 0.900 21 L CB 0.787 42.612 42.059 -0.391 0.000 1.146 21 L HN 0.508 nan 8.230 nan 0.000 0.484 22 G N -0.181 108.314 108.800 -0.507 0.000 2.132 22 G HA2 -0.270 3.672 3.960 -0.030 0.000 0.228 22 G HA3 -0.270 3.672 3.960 -0.030 0.000 0.228 22 G C -0.118 174.562 174.900 -0.367 0.000 1.000 22 G CA -0.344 44.509 45.100 -0.411 0.000 0.693 22 G HN 0.126 nan 8.290 nan 0.000 0.515 23 F N 0.168 120.096 119.950 -0.036 0.000 2.497 23 F HA 0.708 5.218 4.527 -0.028 0.000 0.331 23 F C 0.868 176.654 175.800 -0.025 0.000 1.060 23 F CA -0.986 57.009 58.000 -0.008 0.000 0.989 23 F CB 1.518 40.527 39.000 0.015 0.000 1.245 23 F HN -0.088 nan 8.300 nan 0.000 0.486 24 T N 4.228 118.923 114.554 0.235 0.000 2.781 24 T HA 0.317 4.649 4.350 -0.030 0.000 0.305 24 T C -2.640 172.148 174.700 0.148 0.000 1.001 24 T CA -1.360 60.821 62.100 0.135 0.000 0.950 24 T CB 0.652 69.587 68.868 0.112 0.000 0.955 24 T HN 0.167 nan 8.240 nan 0.000 0.471 25 P HA 0.404 nan 4.420 nan 0.000 0.280 25 P C -0.968 176.470 177.300 0.229 0.000 1.244 25 P CA -0.463 62.776 63.100 0.232 0.000 0.784 25 P CB 0.933 32.684 31.700 0.087 0.000 0.913 26 L N 3.150 124.544 121.223 0.285 0.000 2.408 26 L HA 0.504 4.826 4.340 -0.030 0.000 0.268 26 L C -0.062 176.812 176.870 0.006 0.000 0.986 26 L CA -0.929 53.967 54.840 0.094 0.000 0.820 26 L CB 2.110 44.281 42.059 0.186 0.000 1.303 26 L HN 0.174 nan 8.230 nan 0.000 0.411 27 L N 3.183 124.251 121.223 -0.258 0.000 2.280 27 L HA 0.462 4.784 4.340 -0.030 0.000 0.287 27 L C -1.208 175.329 176.870 -0.555 0.000 1.023 27 L CA -0.099 54.595 54.840 -0.244 0.000 0.819 27 L CB 0.956 42.936 42.059 -0.131 0.000 1.212 27 L HN 0.453 nan 8.230 nan 0.000 0.420 28 F N 4.412 124.294 119.950 -0.113 0.000 2.769 28 F HA 0.321 4.830 4.527 -0.029 0.000 0.358 28 F C -2.085 173.605 175.800 -0.183 0.000 1.285 28 F CA -1.965 55.953 58.000 -0.137 0.000 1.199 28 F CB 0.955 39.864 39.000 -0.153 0.000 1.558 28 F HN 0.262 nan 8.300 nan 0.000 0.583 29 P HA 0.123 nan 4.420 nan 0.000 0.272 29 P C 0.475 177.757 177.300 -0.030 0.000 1.223 29 P CA 0.094 63.148 63.100 -0.077 0.000 0.784 29 P CB 2.220 33.879 31.700 -0.068 0.000 0.923 30 V N -1.896 118.003 119.914 -0.025 0.000 3.432 30 V HA 0.186 4.288 4.120 -0.030 0.000 0.298 30 V C 0.457 176.562 176.094 0.019 0.000 1.464 30 V CA 0.113 62.421 62.300 0.013 0.000 1.046 30 V CB -0.549 31.313 31.823 0.065 0.000 0.887 30 V HN 0.623 nan 8.190 nan 0.000 0.441 31 Q N 0.054 119.865 119.800 0.019 0.000 2.387 31 Q HA 0.799 5.121 4.340 -0.030 0.000 0.273 31 Q C 0.624 176.612 176.000 -0.020 0.000 1.089 31 Q CA -0.174 55.636 55.803 0.012 0.000 0.824 31 Q CB 2.438 31.276 28.738 0.166 0.000 1.367 31 Q HN 0.082 nan 8.270 nan 0.000 0.443 32 A N 1.761 124.556 122.820 -0.040 0.000 2.066 32 A HA 0.005 4.307 4.320 -0.030 0.000 0.218 32 A C 0.816 178.407 177.584 0.012 0.000 1.157 32 A CA 1.338 53.358 52.037 -0.028 0.000 0.670 32 A CB -0.750 18.221 19.000 -0.048 0.000 0.804 32 A HN 1.390 nan 8.150 nan 0.000 0.453 33 T N -1.962 112.621 114.554 0.049 0.000 0.559 33 T HA -0.152 4.180 4.350 -0.030 0.000 0.772 33 T C -0.257 174.475 174.700 0.053 0.000 0.992 33 T CA 1.326 63.461 62.100 0.058 0.000 4.066 33 T CB -1.111 67.777 68.868 0.033 0.000 2.296 33 T HN 0.684 nan 8.240 nan 0.000 0.396 34 E N 2.896 123.134 120.200 0.063 0.000 4.381 34 E HA 0.387 4.719 4.350 -0.030 0.000 0.212 34 E C -0.152 176.502 176.600 0.091 0.000 1.112 34 E CA -1.000 55.458 56.400 0.097 0.000 0.938 34 E CB 0.637 30.373 29.700 0.059 0.000 2.387 34 E HN 0.672 nan 8.360 nan 0.000 0.486 35 K N 1.937 122.338 120.400 0.002 0.000 2.338 35 K HA 0.227 4.529 4.320 -0.030 0.000 0.290 35 K C -1.017 175.595 176.600 0.020 0.000 1.069 35 K CA -0.176 56.055 56.287 -0.093 0.000 0.941 35 K CB 0.929 33.258 32.500 -0.285 0.000 1.023 35 K HN 0.069 nan 8.250 nan 0.000 0.477 36 V N 6.755 126.699 119.914 0.050 0.000 2.461 36 V HA 0.156 4.258 4.120 -0.030 0.000 0.275 36 V C -1.783 174.391 176.094 0.133 0.000 1.047 36 V CA -1.961 60.386 62.300 0.078 0.000 0.955 36 V CB 0.799 32.653 31.823 0.052 0.000 0.988 36 V HN 0.692 nan 8.190 nan 0.000 0.471 37 P HA 0.123 nan 4.420 nan 0.000 0.271 37 P C -0.604 176.675 177.300 -0.035 0.000 1.216 37 P CA -0.034 63.087 63.100 0.036 0.000 0.776 37 P CB 1.003 32.720 31.700 0.028 0.000 0.881 38 V N 6.123 125.962 119.914 -0.124 0.000 2.320 38 V HA 0.113 4.215 4.120 -0.030 0.000 0.265 38 V C -0.852 175.222 176.094 -0.033 0.000 1.048 38 V CA -1.274 60.991 62.300 -0.058 0.000 0.865 38 V CB 0.616 32.410 31.823 -0.049 0.000 1.043 38 V HN 0.555 nan 8.190 nan 0.000 0.474 39 P HA -0.200 nan 4.420 nan 0.000 0.215 39 P C 1.180 178.499 177.300 0.031 0.000 1.153 39 P CA 1.198 64.302 63.100 0.008 0.000 0.853 39 P CB 0.301 32.006 31.700 0.009 0.000 0.788 40 E N -1.120 119.102 120.200 0.036 0.000 2.526 40 E HA -0.188 4.144 4.350 -0.030 0.000 0.198 40 E C 1.595 178.235 176.600 0.067 0.000 1.091 40 E CA -0.150 56.273 56.400 0.037 0.000 0.880 40 E CB -0.896 28.821 29.700 0.027 0.000 0.873 40 E HN 0.139 nan 8.360 nan 0.000 0.527 41 Y N 2.279 122.545 120.300 -0.057 0.000 2.108 41 Y HA -0.339 4.192 4.550 -0.031 0.000 0.274 41 Y C 2.181 178.057 175.900 -0.039 0.000 1.229 41 Y CA 2.646 60.709 58.100 -0.062 0.000 1.129 41 Y CB -0.164 38.234 38.460 -0.104 0.000 0.946 41 Y HN 0.045 nan 8.280 nan 0.000 0.509 42 R N -1.428 119.008 120.500 -0.107 0.000 2.243 42 R HA 0.024 4.346 4.340 -0.030 0.000 0.193 42 R C 1.810 178.015 176.300 -0.160 0.000 0.933 42 R CA 0.604 56.604 56.100 -0.167 0.000 1.105 42 R CB 0.115 30.398 30.300 -0.028 0.000 1.169 42 R HN 0.179 nan 8.270 nan 0.000 0.599 43 D N 0.887 121.235 120.400 -0.087 0.000 2.182 43 D HA -0.170 4.453 4.640 -0.030 0.000 0.201 43 D C 1.699 177.949 176.300 -0.084 0.000 0.986 43 D CA 1.043 55.002 54.000 -0.069 0.000 0.847 43 D CB 0.149 40.930 40.800 -0.032 0.000 0.942 43 D HN 0.194 nan 8.370 nan 0.000 0.467 44 Q N 0.291 120.028 119.800 -0.105 0.000 2.119 44 Q HA -0.061 4.261 4.340 -0.030 0.000 0.201 44 Q C 2.523 178.433 176.000 -0.149 0.000 0.972 44 Q CA 0.505 56.250 55.803 -0.097 0.000 0.847 44 Q CB -0.396 28.306 28.738 -0.060 0.000 0.903 44 Q HN 0.255 nan 8.270 nan 0.000 0.433 45 V N 1.012 120.767 119.914 -0.266 0.000 2.453 45 V HA -0.200 3.902 4.120 -0.030 0.000 0.247 45 V C 2.361 178.359 176.094 -0.161 0.000 1.048 45 V CA 1.470 63.609 62.300 -0.267 0.000 1.049 45 V CB -0.471 31.107 31.823 -0.408 0.000 0.672 45 V HN 0.292 nan 8.190 nan 0.000 0.457 46 R N -0.113 120.306 120.500 -0.135 0.000 2.105 46 R HA -0.204 4.118 4.340 -0.030 0.000 0.239 46 R C 2.359 178.620 176.300 -0.065 0.000 1.135 46 R CA 1.729 57.777 56.100 -0.087 0.000 0.967 46 R CB -0.258 30.000 30.300 -0.070 0.000 0.861 46 R HN 0.605 nan 8.270 nan 0.000 0.442 47 E N 0.740 120.903 120.200 -0.061 0.000 2.107 47 E HA -0.172 4.160 4.350 -0.030 0.000 0.191 47 E C 1.951 178.531 176.600 -0.034 0.000 0.982 47 E CA 0.609 56.987 56.400 -0.037 0.000 0.809 47 E CB 0.054 29.740 29.700 -0.023 0.000 0.756 47 E HN 0.103 nan 8.360 nan 0.000 0.459 48 L N 0.789 121.982 121.223 -0.050 0.000 2.079 48 L HA -0.101 4.221 4.340 -0.030 0.000 0.210 48 L C 2.127 178.963 176.870 -0.057 0.000 1.081 48 L CA 2.110 56.921 54.840 -0.048 0.000 0.752 48 L CB -0.500 41.514 42.059 -0.075 0.000 0.896 48 L HN 0.089 nan 8.230 nan 0.000 0.433 49 A N -1.302 121.478 122.820 -0.066 0.000 2.121 49 A HA -0.142 4.160 4.320 -0.030 0.000 0.218 49 A C 2.014 179.575 177.584 -0.039 0.000 1.154 49 A CA 1.086 53.087 52.037 -0.060 0.000 0.679 49 A CB -0.458 18.504 19.000 -0.063 0.000 0.795 49 A HN 0.610 nan 8.150 nan 0.000 0.458 50 Q N -0.651 119.131 119.800 -0.029 0.000 2.436 50 Q HA 0.177 4.499 4.340 -0.030 0.000 0.209 50 Q C 0.851 176.847 176.000 -0.007 0.000 0.965 50 Q CA 0.886 56.680 55.803 -0.016 0.000 0.910 50 Q CB -0.449 28.283 28.738 -0.011 0.000 0.980 50 Q HN 0.934 nan 8.270 nan 0.000 0.491 51 G N -0.087 108.708 108.800 -0.008 0.000 2.885 51 G HA2 0.056 3.999 3.960 -0.030 0.000 0.685 51 G HA3 0.056 3.999 3.960 -0.030 0.000 0.685 51 G C -0.687 174.227 174.900 0.024 0.000 1.216 51 G CA -0.413 44.690 45.100 0.005 0.000 0.790 51 G HN 0.368 nan 8.290 nan 0.000 0.631 52 V N -1.565 118.372 119.914 0.039 0.000 3.160 52 V HA 0.852 4.954 4.120 -0.030 0.000 0.310 52 V C 0.353 176.506 176.094 0.099 0.000 1.181 52 V CA -0.110 62.233 62.300 0.072 0.000 1.047 52 V CB 2.197 34.069 31.823 0.081 0.000 1.068 52 V HN 0.635 nan 8.190 nan 0.000 0.441 53 D N 0.169 120.648 120.400 0.132 0.000 2.277 53 D HA 0.265 4.887 4.640 -0.030 0.000 0.209 53 D C 0.081 176.483 176.300 0.170 0.000 0.970 53 D CA 1.045 55.145 54.000 0.168 0.000 0.874 53 D CB 1.443 42.391 40.800 0.246 0.000 0.982 53 D HN 0.454 nan 8.370 nan 0.000 0.504 54 L N 0.124 121.404 121.223 0.096 0.000 2.422 54 L HA 0.438 4.760 4.340 -0.030 0.000 0.264 54 L C -1.845 175.108 176.870 0.138 0.000 0.984 54 L CA -0.839 54.038 54.840 0.061 0.000 0.819 54 L CB 2.697 44.575 42.059 -0.302 0.000 1.330 54 L HN -0.267 nan 8.230 nan 0.000 0.410 55 F N 5.371 125.332 119.950 0.020 0.000 2.518 55 F HA 0.592 5.104 4.527 -0.026 0.000 0.323 55 F C -1.774 174.027 175.800 0.002 0.000 1.129 55 F CA -0.669 57.331 58.000 0.001 0.000 0.920 55 F CB 1.566 40.569 39.000 0.005 0.000 1.160 55 F HN 0.324 nan 8.300 nan 0.000 0.440 56 L N 6.257 127.091 121.223 -0.648 0.000 2.319 56 L HA 0.835 5.157 4.340 -0.030 0.000 0.281 56 L C -0.915 175.442 176.870 -0.855 0.000 1.005 56 L CA -0.503 53.991 54.840 -0.576 0.000 0.828 56 L CB 1.192 43.088 42.059 -0.272 0.000 1.227 56 L HN 0.839 nan 8.230 nan 0.000 0.415 57 A N 2.276 124.663 122.820 -0.722 0.000 2.305 57 A HA 0.579 4.881 4.320 -0.030 0.000 0.322 57 A C 0.649 178.128 177.584 -0.176 0.000 1.187 57 A CA 0.061 51.823 52.037 -0.459 0.000 0.825 57 A CB 1.093 19.932 19.000 -0.269 0.000 1.164 57 A HN 0.826 nan 8.150 nan 0.000 0.498 58 T N -1.639 112.884 114.554 -0.053 0.000 2.999 58 T HA 0.257 4.589 4.350 -0.030 0.000 0.247 58 T C 0.725 175.421 174.700 -0.006 0.000 1.012 58 T CA 0.968 63.081 62.100 0.022 0.000 1.048 58 T CB -0.316 68.673 68.868 0.202 0.000 1.020 58 T HN 1.107 nan 8.240 nan 0.000 0.478 59 T N -1.648 112.919 114.554 0.021 0.000 2.906 59 T HA 0.679 5.011 4.350 -0.030 0.000 0.295 59 T C 1.374 176.085 174.700 0.017 0.000 1.061 59 T CA -0.186 61.905 62.100 -0.015 0.000 1.000 59 T CB 1.612 70.466 68.868 -0.024 0.000 1.103 59 T HN 0.060 nan 8.240 nan 0.000 0.486 60 G N 0.843 109.642 108.800 -0.001 0.000 2.421 60 G HA2 -0.124 3.818 3.960 -0.030 0.000 0.216 60 G HA3 -0.124 3.818 3.960 -0.030 0.000 0.216 60 G C 1.360 176.283 174.900 0.039 0.000 1.171 60 G CA 0.955 46.065 45.100 0.017 0.000 0.775 60 G HN 0.676 nan 8.290 nan 0.000 0.543 61 V N 1.631 121.564 119.914 0.033 0.000 2.332 61 V HA -0.114 3.988 4.120 -0.030 0.000 0.248 61 V C 3.135 179.277 176.094 0.081 0.000 1.055 61 V CA 2.103 64.433 62.300 0.050 0.000 1.038 61 V CB -1.058 30.790 31.823 0.041 0.000 0.651 61 V HN 0.452 nan 8.190 nan 0.000 0.450 62 G N -0.506 108.353 108.800 0.100 0.000 2.422 62 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.218 62 G HA3 -0.190 3.752 3.960 -0.030 0.000 0.218 62 G C 1.664 176.668 174.900 0.172 0.000 1.146 62 G CA 1.150 46.336 45.100 0.143 0.000 0.769 62 G HN 0.386 nan 8.290 nan 0.000 0.547 63 V N 0.637 120.648 119.914 0.161 0.000 2.295 63 V HA -0.176 3.926 4.120 -0.030 0.000 0.246 63 V C 2.942 179.107 176.094 0.118 0.000 1.049 63 V CA 2.046 64.456 62.300 0.183 0.000 1.024 63 V CB -0.467 31.455 31.823 0.166 0.000 0.648 63 V HN 0.316 nan 8.190 nan 0.000 0.447 64 R N -0.253 120.300 120.500 0.089 0.000 2.081 64 R HA -0.158 4.164 4.340 -0.030 0.000 0.235 64 R C 2.121 178.467 176.300 0.078 0.000 1.131 64 R CA 1.711 57.851 56.100 0.066 0.000 0.960 64 R CB -0.469 29.862 30.300 0.051 0.000 0.856 64 R HN 0.511 nan 8.270 nan 0.000 0.436 65 D N 0.863 121.324 120.400 0.103 0.000 2.092 65 D HA -0.167 4.455 4.640 -0.030 0.000 0.193 65 D C 1.859 178.262 176.300 0.172 0.000 0.994 65 D CA 0.946 55.023 54.000 0.129 0.000 0.828 65 D CB -0.287 40.590 40.800 0.128 0.000 0.963 65 D HN 0.031 nan 8.370 nan 0.000 0.450 66 L N 0.660 121.998 121.223 0.192 0.000 2.012 66 L HA -0.155 4.168 4.340 -0.030 0.000 0.210 66 L C 2.214 179.105 176.870 0.034 0.000 1.073 66 L CA 1.519 56.449 54.840 0.149 0.000 0.748 66 L CB -0.543 41.602 42.059 0.143 0.000 0.891 66 L HN 0.038 nan 8.230 nan 0.000 0.431 67 L N -0.833 120.403 121.223 0.022 0.000 2.056 67 L HA -0.178 4.144 4.340 -0.030 0.000 0.207 67 L C 2.590 179.457 176.870 -0.004 0.000 1.078 67 L CA 1.448 56.277 54.840 -0.018 0.000 0.749 67 L CB -0.623 41.425 42.059 -0.018 0.000 0.901 67 L HN 0.343 nan 8.230 nan 0.000 0.433 68 E N 0.622 120.836 120.200 0.024 0.000 2.058 68 E HA -0.233 4.099 4.350 -0.030 0.000 0.194 68 E C 2.141 178.758 176.600 0.028 0.000 0.997 68 E CA 1.619 58.037 56.400 0.028 0.000 0.801 68 E CB -0.103 29.624 29.700 0.045 0.000 0.746 68 E HN 0.377 nan 8.360 nan 0.000 0.450 69 A N 0.316 123.166 122.820 0.050 0.000 1.883 69 A HA -0.095 4.207 4.320 -0.030 0.000 0.217 69 A C 2.491 180.059 177.584 -0.026 0.000 1.186 69 A CA 1.944 54.003 52.037 0.036 0.000 0.624 69 A CB -1.539 17.507 19.000 0.077 0.000 0.822 69 A HN 0.443 nan 8.150 nan 0.000 0.444 70 G N -0.197 108.573 108.800 -0.050 0.000 2.529 70 G HA2 -0.314 3.628 3.960 -0.030 0.000 0.219 70 G HA3 -0.314 3.628 3.960 -0.030 0.000 0.219 70 G C 1.698 176.571 174.900 -0.045 0.000 1.177 70 G CA 1.317 46.377 45.100 -0.067 0.000 0.773 70 G HN 0.591 nan 8.290 nan 0.000 0.573 71 K N 0.564 120.946 120.400 -0.030 0.000 2.057 71 K HA 0.088 4.390 4.320 -0.030 0.000 0.206 71 K C 2.968 179.560 176.600 -0.014 0.000 1.050 71 K CA 0.897 57.172 56.287 -0.021 0.000 0.935 71 K CB -0.251 32.240 32.500 -0.014 0.000 0.715 71 K HN 0.275 nan 8.250 nan 0.000 0.439 72 A N 1.301 124.117 122.820 -0.006 0.000 1.978 72 A HA -0.125 4.177 4.320 -0.030 0.000 0.220 72 A C 1.891 179.470 177.584 -0.008 0.000 1.170 72 A CA 1.302 53.339 52.037 -0.000 0.000 0.636 72 A CB -0.506 18.502 19.000 0.013 0.000 0.810 72 A HN 0.196 nan 8.150 nan 0.000 0.448 73 L N -1.029 120.182 121.223 -0.020 0.000 2.612 73 L HA 0.218 4.540 4.340 -0.030 0.000 0.230 73 L C 1.525 178.378 176.870 -0.028 0.000 1.140 73 L CA 0.397 55.220 54.840 -0.027 0.000 0.896 73 L CB -0.268 41.764 42.059 -0.046 0.000 1.065 73 L HN 0.557 nan 8.230 nan 0.000 0.447 74 G N 0.745 109.530 108.800 -0.024 0.000 2.176 74 G HA2 -0.276 3.666 3.960 -0.030 0.000 0.252 74 G HA3 -0.276 3.666 3.960 -0.030 0.000 0.252 74 G C 0.054 174.937 174.900 -0.029 0.000 1.024 74 G CA 0.045 45.131 45.100 -0.023 0.000 0.755 74 G HN 0.270 nan 8.290 nan 0.000 0.507 75 L N -0.262 120.939 121.223 -0.037 0.000 2.344 75 L HA 0.573 4.895 4.340 -0.030 0.000 0.272 75 L C 0.072 176.915 176.870 -0.045 0.000 1.035 75 L CA -1.077 53.736 54.840 -0.044 0.000 0.807 75 L CB 1.291 43.314 42.059 -0.060 0.000 1.237 75 L HN 0.067 nan 8.230 nan 0.000 0.442 76 D N 1.666 122.040 120.400 -0.044 0.000 2.411 76 D HA 0.262 4.884 4.640 -0.030 0.000 0.225 76 D C 0.457 176.720 176.300 -0.061 0.000 1.156 76 D CA 0.007 53.980 54.000 -0.046 0.000 0.874 76 D CB 0.947 41.726 40.800 -0.035 0.000 1.034 76 D HN 0.385 nan 8.370 nan 0.000 0.502 77 L N 2.503 123.680 121.223 -0.077 0.000 2.357 77 L HA 0.124 4.447 4.340 -0.030 0.000 0.211 77 L C 2.013 178.816 176.870 -0.111 0.000 1.075 77 L CA 0.132 54.907 54.840 -0.109 0.000 0.830 77 L CB 0.007 41.983 42.059 -0.139 0.000 0.996 77 L HN 0.375 nan 8.230 nan 0.000 0.467 78 E N 0.827 120.975 120.200 -0.086 0.000 2.051 78 E HA -0.169 4.164 4.350 -0.030 0.000 0.192 78 E C 2.130 178.697 176.600 -0.055 0.000 0.991 78 E CA 1.139 57.495 56.400 -0.074 0.000 0.799 78 E CB -0.280 29.388 29.700 -0.053 0.000 0.748 78 E HN 0.512 nan 8.360 nan 0.000 0.449 79 G N 2.109 110.883 108.800 -0.044 0.000 2.721 79 G HA2 -0.274 3.668 3.960 -0.030 0.000 0.218 79 G HA3 -0.274 3.668 3.960 -0.030 0.000 0.218 79 G C -0.869 174.015 174.900 -0.027 0.000 1.265 79 G CA 1.276 46.359 45.100 -0.029 0.000 0.796 79 G HN 0.250 nan 8.290 nan 0.000 0.620 80 P HA -0.042 nan 4.420 nan 0.000 0.215 80 P C 2.090 179.371 177.300 -0.032 0.000 1.153 80 P CA 0.840 63.922 63.100 -0.030 0.000 0.853 80 P CB -0.171 31.502 31.700 -0.045 0.000 0.788 81 L N -1.388 119.787 121.223 -0.079 0.000 2.201 81 L HA -0.100 4.223 4.340 -0.030 0.000 0.212 81 L C 2.384 179.245 176.870 -0.016 0.000 1.105 81 L CA 1.222 56.005 54.840 -0.094 0.000 0.775 81 L CB -0.942 40.981 42.059 -0.226 0.000 0.913 81 L HN -0.046 nan 8.230 nan 0.000 0.440 82 A N -0.455 122.358 122.820 -0.011 0.000 2.014 82 A HA -0.108 4.194 4.320 -0.030 0.000 0.218 82 A C 2.183 179.806 177.584 0.064 0.000 1.163 82 A CA 1.043 53.092 52.037 0.020 0.000 0.652 82 A CB -0.113 18.889 19.000 0.003 0.000 0.808 82 A HN 0.175 nan 8.150 nan 0.000 0.449 83 K N 0.124 120.557 120.400 0.055 0.000 2.365 83 K HA 0.233 4.535 4.320 -0.030 0.000 0.197 83 K C 0.965 177.630 176.600 0.107 0.000 1.042 83 K CA 0.736 57.066 56.287 0.071 0.000 0.987 83 K CB -0.538 31.990 32.500 0.047 0.000 0.779 83 K HN 0.430 nan 8.250 nan 0.000 0.484 84 A N 1.365 124.259 122.820 0.124 0.000 2.332 84 A HA 0.316 4.618 4.320 -0.030 0.000 0.258 84 A C -0.525 177.215 177.584 0.259 0.000 1.087 84 A CA -0.452 51.690 52.037 0.175 0.000 0.802 84 A CB 0.012 19.110 19.000 0.163 0.000 1.042 84 A HN 0.205 nan 8.150 nan 0.000 0.489 85 F N 1.161 121.181 119.950 0.116 0.000 2.427 85 F HA 0.478 4.984 4.527 -0.035 0.000 0.352 85 F C 0.687 176.643 175.800 0.261 0.000 1.100 85 F CA 0.112 58.194 58.000 0.137 0.000 1.191 85 F CB 0.652 39.658 39.000 0.011 0.000 1.128 85 F HN 0.523 nan 8.300 nan 0.000 0.533 86 R N 6.771 127.296 120.500 0.042 0.000 2.480 86 R HA 0.611 4.933 4.340 -0.030 0.000 0.306 86 R C -1.687 174.501 176.300 -0.188 0.000 0.958 86 R CA -0.966 55.125 56.100 -0.015 0.000 0.861 86 R CB 1.801 32.060 30.300 -0.068 0.000 1.171 86 R HN 0.591 nan 8.270 nan 0.000 0.445 87 L N 1.740 122.909 121.223 -0.090 0.000 2.362 87 L HA 0.705 5.027 4.340 -0.030 0.000 0.271 87 L C -0.442 176.348 176.870 -0.132 0.000 1.002 87 L CA -0.580 54.209 54.840 -0.085 0.000 0.818 87 L CB 2.182 44.239 42.059 -0.002 0.000 1.298 87 L HN 0.679 nan 8.230 nan 0.000 0.420 88 A N 2.131 124.891 122.820 -0.099 0.000 2.343 88 A HA 0.556 4.858 4.320 -0.030 0.000 0.316 88 A C 0.706 178.246 177.584 -0.073 0.000 1.104 88 A CA -0.570 51.410 52.037 -0.095 0.000 0.768 88 A CB 1.195 20.152 19.000 -0.073 0.000 1.213 88 A HN 0.865 nan 8.150 nan 0.000 0.456 89 R N 1.898 122.353 120.500 -0.074 0.000 2.092 89 R HA 0.045 4.367 4.340 -0.030 0.000 0.231 89 R C 0.870 177.136 176.300 -0.057 0.000 1.119 89 R CA 1.724 57.789 56.100 -0.059 0.000 0.970 89 R CB 0.105 30.375 30.300 -0.050 0.000 0.864 89 R HN 0.860 nan 8.270 nan 0.000 0.440 90 G N -2.836 105.929 108.800 -0.058 0.000 2.788 90 G HA2 0.467 4.409 3.960 -0.030 0.000 0.293 90 G HA3 0.467 4.409 3.960 -0.030 0.000 0.293 90 G C -0.046 174.824 174.900 -0.050 0.000 1.392 90 G CA -0.089 44.978 45.100 -0.056 0.000 0.810 90 G HN 0.123 nan 8.290 nan 0.000 0.508 91 A N -0.292 122.500 122.820 -0.047 0.000 1.933 91 A HA 0.018 4.320 4.320 -0.030 0.000 0.218 91 A C 2.143 179.705 177.584 -0.036 0.000 1.175 91 A CA 2.042 54.055 52.037 -0.040 0.000 0.628 91 A CB -0.418 18.560 19.000 -0.037 0.000 0.814 91 A HN 0.576 nan 8.150 nan 0.000 0.444 92 K N -0.329 120.047 120.400 -0.039 0.000 2.057 92 K HA -0.023 4.279 4.320 -0.030 0.000 0.206 92 K C 2.314 178.901 176.600 -0.022 0.000 1.050 92 K CA 1.085 57.353 56.287 -0.032 0.000 0.935 92 K CB -0.312 32.164 32.500 -0.040 0.000 0.715 92 K HN 0.428 nan 8.250 nan 0.000 0.439 93 A N 1.602 124.406 122.820 -0.028 0.000 1.930 93 A HA -0.090 4.212 4.320 -0.030 0.000 0.217 93 A C 2.379 179.956 177.584 -0.011 0.000 1.175 93 A CA 1.750 53.779 52.037 -0.014 0.000 0.627 93 A CB -0.626 18.354 19.000 -0.034 0.000 0.815 93 A HN 0.324 nan 8.150 nan 0.000 0.443 94 A N -0.147 122.656 122.820 -0.029 0.000 1.877 94 A HA -0.162 4.140 4.320 -0.030 0.000 0.216 94 A C 2.226 179.794 177.584 -0.026 0.000 1.186 94 A CA 1.840 53.856 52.037 -0.035 0.000 0.620 94 A CB -0.503 18.470 19.000 -0.045 0.000 0.822 94 A HN 0.554 nan 8.150 nan 0.000 0.443 95 R N -0.319 120.168 120.500 -0.022 0.000 2.083 95 R HA -0.126 4.196 4.340 -0.030 0.000 0.237 95 R C 2.295 178.591 176.300 -0.008 0.000 1.137 95 R CA 1.705 57.795 56.100 -0.017 0.000 0.951 95 R CB -0.494 29.797 30.300 -0.016 0.000 0.851 95 R HN 0.426 nan 8.270 nan 0.000 0.434 96 A N 0.810 123.632 122.820 0.003 0.000 1.908 96 A HA -0.163 4.139 4.320 -0.030 0.000 0.218 96 A C 2.209 179.805 177.584 0.020 0.000 1.181 96 A CA 1.484 53.531 52.037 0.017 0.000 0.627 96 A CB -0.611 18.410 19.000 0.034 0.000 0.818 96 A HN 0.378 nan 8.150 nan 0.000 0.445 97 L N -0.855 120.382 121.223 0.023 0.000 2.027 97 L HA -0.179 4.143 4.340 -0.030 0.000 0.206 97 L C 2.666 179.525 176.870 -0.018 0.000 1.074 97 L CA 1.833 56.684 54.840 0.018 0.000 0.745 97 L CB -0.422 41.653 42.059 0.027 0.000 0.898 97 L HN 0.434 nan 8.230 nan 0.000 0.433 98 K N 0.505 120.887 120.400 -0.029 0.000 2.074 98 K HA -0.248 4.054 4.320 -0.030 0.000 0.209 98 K C 1.873 178.458 176.600 -0.025 0.000 1.048 98 K CA 1.815 58.080 56.287 -0.036 0.000 0.926 98 K CB -0.000 32.478 32.500 -0.035 0.000 0.713 98 K HN 0.348 nan 8.250 nan 0.000 0.444 99 E N -0.608 119.583 120.200 -0.016 0.000 2.268 99 E HA -0.118 4.214 4.350 -0.030 0.000 0.195 99 E C 1.383 177.975 176.600 -0.012 0.000 0.995 99 E CA 0.800 57.193 56.400 -0.011 0.000 0.836 99 E CB 0.062 29.759 29.700 -0.005 0.000 0.763 99 E HN 0.368 nan 8.360 nan 0.000 0.491 100 A N 0.116 122.928 122.820 -0.014 0.000 2.251 100 A HA 0.288 4.590 4.320 -0.030 0.000 0.209 100 A C 1.574 179.142 177.584 -0.027 0.000 1.187 100 A CA 0.608 52.634 52.037 -0.019 0.000 0.823 100 A CB -0.321 18.667 19.000 -0.019 0.000 0.846 100 A HN 0.281 nan 8.150 nan 0.000 0.486 101 G N -0.941 107.842 108.800 -0.028 0.000 2.176 101 G HA2 -0.222 3.720 3.960 -0.030 0.000 0.252 101 G HA3 -0.222 3.720 3.960 -0.030 0.000 0.252 101 G C 0.154 175.028 174.900 -0.044 0.000 1.024 101 G CA 0.538 45.619 45.100 -0.032 0.000 0.755 101 G HN 0.663 nan 8.290 nan 0.000 0.507 102 L N 0.796 121.987 121.223 -0.053 0.000 2.960 102 L HA 0.275 4.597 4.340 -0.030 0.000 0.274 102 L C -1.933 174.869 176.870 -0.112 0.000 1.327 102 L CA -1.841 52.955 54.840 -0.074 0.000 0.860 102 L CB 1.048 43.071 42.059 -0.059 0.000 1.239 102 L HN -0.038 nan 8.230 nan 0.000 0.551 103 P HA 0.060 nan 4.420 nan 0.000 0.265 103 P C -2.444 174.687 177.300 -0.282 0.000 1.187 103 P CA -0.711 62.297 63.100 -0.153 0.000 0.766 103 P CB -0.262 31.363 31.700 -0.126 0.000 0.820 104 P HA 0.065 nan 4.420 nan 0.000 0.272 104 P C 0.753 177.807 177.300 -0.410 0.000 1.223 104 P CA 0.135 63.039 63.100 -0.325 0.000 0.784 104 P CB 0.440 32.036 31.700 -0.173 0.000 0.923 105 H N 0.356 119.221 119.070 -0.341 0.000 2.512 105 H HA 0.285 4.822 4.556 -0.032 0.000 0.279 105 H C 0.599 175.775 175.328 -0.253 0.000 0.999 105 H CA 0.738 56.539 56.048 -0.411 0.000 1.283 105 H CB 0.329 29.506 29.762 -0.975 0.000 1.421 105 H HN 0.483 nan 8.280 nan 0.000 0.554 106 A N 0.878 123.628 122.820 -0.117 0.000 2.427 106 A HA 0.542 4.844 4.320 -0.030 0.000 0.298 106 A C -1.030 176.537 177.584 -0.028 0.000 1.036 106 A CA -0.507 51.531 52.037 0.002 0.000 0.701 106 A CB 1.765 20.845 19.000 0.134 0.000 1.250 106 A HN -0.022 nan 8.150 nan 0.000 0.412 107 V N 1.984 121.887 119.914 -0.019 0.000 2.540 107 V HA 0.724 4.826 4.120 -0.030 0.000 0.302 107 V C 0.984 177.065 176.094 -0.022 0.000 1.035 107 V CA 0.016 62.297 62.300 -0.032 0.000 0.873 107 V CB 1.542 33.341 31.823 -0.039 0.000 0.992 107 V HN 1.253 nan 8.190 nan 0.000 0.428 108 G N 2.048 110.830 108.800 -0.030 0.000 2.494 108 G HA2 0.363 4.305 3.960 -0.030 0.000 0.270 108 G HA3 0.363 4.305 3.960 -0.030 0.000 0.270 108 G C 0.191 175.068 174.900 -0.038 0.000 1.423 108 G CA 0.302 45.383 45.100 -0.033 0.000 1.055 108 G HN 0.823 nan 8.290 nan 0.000 0.536 109 D N -2.879 117.494 120.400 -0.044 0.000 2.402 109 D HA 0.299 4.921 4.640 -0.030 0.000 0.216 109 D C 1.335 177.601 176.300 -0.057 0.000 1.128 109 D CA 0.567 54.538 54.000 -0.047 0.000 0.833 109 D CB 0.196 40.969 40.800 -0.046 0.000 0.971 109 D HN 1.070 nan 8.370 nan 0.000 0.503 110 G N 0.080 108.843 108.800 -0.061 0.000 2.238 110 G HA2 -0.218 3.724 3.960 -0.030 0.000 0.217 110 G HA3 -0.218 3.724 3.960 -0.030 0.000 0.217 110 G C 0.430 175.284 174.900 -0.077 0.000 0.996 110 G CA 0.159 45.216 45.100 -0.071 0.000 0.632 110 G HN 0.803 nan 8.290 nan 0.000 0.503 111 T N -1.525 112.982 114.554 -0.078 0.000 2.902 111 T HA 0.718 5.050 4.350 -0.030 0.000 0.283 111 T C 1.302 175.951 174.700 -0.086 0.000 1.009 111 T CA 0.723 62.767 62.100 -0.093 0.000 1.051 111 T CB 1.915 70.713 68.868 -0.116 0.000 0.999 111 T HN 0.199 nan 8.240 nan 0.000 0.474 112 S N 1.258 116.903 115.700 -0.091 0.000 2.382 112 S HA -0.123 4.329 4.470 -0.030 0.000 0.228 112 S C 2.045 176.589 174.600 -0.093 0.000 1.027 112 S CA 1.455 59.607 58.200 -0.080 0.000 0.991 112 S CB -0.372 62.780 63.200 -0.080 0.000 0.823 112 S HN 0.915 nan 8.310 nan 0.000 0.469 113 K N 1.577 121.901 120.400 -0.128 0.000 2.211 113 K HA -0.035 4.267 4.320 -0.030 0.000 0.203 113 K C 1.923 178.472 176.600 -0.085 0.000 1.050 113 K CA 1.598 57.812 56.287 -0.123 0.000 0.945 113 K CB -0.479 31.922 32.500 -0.164 0.000 0.732 113 K HN 0.419 nan 8.250 nan 0.000 0.451 114 S N 0.949 116.603 115.700 -0.076 0.000 2.515 114 S HA -0.004 4.448 4.470 -0.030 0.000 0.231 114 S C 1.880 176.458 174.600 -0.036 0.000 0.987 114 S CA 0.329 58.497 58.200 -0.054 0.000 0.936 114 S CB -0.362 62.806 63.200 -0.052 0.000 0.766 114 S HN 0.330 nan 8.310 nan 0.000 0.528 115 L N 0.380 121.580 121.223 -0.038 0.000 2.307 115 L HA 0.183 4.505 4.340 -0.030 0.000 0.211 115 L C 2.345 179.209 176.870 -0.011 0.000 1.099 115 L CA 0.334 55.163 54.840 -0.019 0.000 0.816 115 L CB -0.481 41.562 42.059 -0.027 0.000 0.952 115 L HN 0.304 nan 8.230 nan 0.000 0.455 116 L N 0.824 122.032 121.223 -0.026 0.000 2.021 116 L HA -0.197 4.125 4.340 -0.030 0.000 0.215 116 L C -0.190 176.674 176.870 -0.011 0.000 1.074 116 L CA 1.674 56.501 54.840 -0.022 0.000 0.760 116 L CB -2.029 40.008 42.059 -0.037 0.000 0.889 116 L HN 0.310 nan 8.230 nan 0.000 0.433 117 P HA -0.061 nan 4.420 nan 0.000 0.241 117 P C 1.448 178.754 177.300 0.010 0.000 1.191 117 P CA 1.043 64.140 63.100 -0.004 0.000 0.771 117 P CB 0.180 31.875 31.700 -0.007 0.000 0.929 118 L N -1.331 119.907 121.223 0.025 0.000 2.616 118 L HA 0.195 4.517 4.340 -0.030 0.000 0.229 118 L C 1.023 177.936 176.870 0.073 0.000 1.110 118 L CA -0.145 54.734 54.840 0.065 0.000 0.884 118 L CB -0.126 41.984 42.059 0.085 0.000 1.115 118 L HN -0.135 nan 8.230 nan 0.000 0.481 119 L N 3.051 124.290 121.223 0.027 0.000 2.313 119 L HA 0.256 4.578 4.340 -0.030 0.000 0.282 119 L C -1.937 174.904 176.870 -0.049 0.000 1.092 119 L CA -1.610 53.231 54.840 0.002 0.000 0.831 119 L CB 0.303 42.373 42.059 0.017 0.000 1.159 119 L HN -0.115 nan 8.230 nan 0.000 0.442 120 P HA 0.200 nan 4.420 nan 0.000 0.282 120 P C -1.112 176.191 177.300 0.004 0.000 1.259 120 P CA -0.796 62.204 63.100 -0.168 0.000 0.826 120 P CB 1.133 32.568 31.700 -0.442 0.000 1.064 121 Q N 0.138 119.911 119.800 -0.044 0.000 2.293 121 Q HA 0.543 4.865 4.340 -0.030 0.000 0.251 121 Q C 0.137 176.062 176.000 -0.125 0.000 0.930 121 Q CA 0.393 56.145 55.803 -0.086 0.000 0.893 121 Q CB 0.381 29.062 28.738 -0.094 0.000 1.215 121 Q HN 0.798 nan 8.270 nan 0.000 0.425 122 G N 3.240 111.882 108.800 -0.262 0.000 3.541 122 G HA2 0.161 4.103 3.960 -0.030 0.000 0.236 122 G HA3 0.161 4.103 3.960 -0.030 0.000 0.236 122 G C -1.190 173.274 174.900 -0.727 0.000 3.926 122 G CA -0.639 44.059 45.100 -0.671 0.000 0.465 122 G HN 0.467 nan 8.290 nan 0.000 0.274 123 R N -0.013 120.051 120.500 -0.725 0.000 2.643 123 R HA 0.680 5.002 4.340 -0.030 0.000 0.269 123 R C 0.612 176.838 176.300 -0.123 0.000 1.037 123 R CA 0.490 56.367 56.100 -0.373 0.000 0.894 123 R CB 1.995 32.189 30.300 -0.177 0.000 1.238 123 R HN 1.701 nan 8.270 nan 0.000 0.459 124 G N 1.042 109.826 108.800 -0.026 0.000 2.513 124 G HA2 -0.220 3.722 3.960 -0.030 0.000 0.227 124 G HA3 -0.220 3.722 3.960 -0.030 0.000 0.227 124 G C -1.416 173.609 174.900 0.208 0.000 1.176 124 G CA -0.285 44.873 45.100 0.096 0.000 0.967 124 G HN 0.500 nan 8.290 nan 0.000 0.587 125 V N 1.270 121.313 119.914 0.216 0.000 2.417 125 V HA 0.719 4.821 4.120 -0.030 0.000 0.291 125 V C 0.706 176.892 176.094 0.153 0.000 1.024 125 V CA 0.134 62.539 62.300 0.175 0.000 0.861 125 V CB 1.128 33.013 31.823 0.102 0.000 0.985 125 V HN 1.943 nan 8.190 nan 0.000 0.436 126 A N 4.145 127.014 122.820 0.082 0.000 2.273 126 A HA 0.808 5.110 4.320 -0.030 0.000 0.320 126 A C 0.398 177.994 177.584 0.019 0.000 1.358 126 A CA -0.339 51.654 52.037 -0.073 0.000 0.910 126 A CB 0.521 19.334 19.000 -0.311 0.000 1.159 126 A HN 1.245 nan 8.150 nan 0.000 0.526 127 A N 2.381 125.256 122.820 0.093 0.000 2.454 127 A HA 0.514 4.816 4.320 -0.030 0.000 0.260 127 A C -0.376 177.279 177.584 0.119 0.000 1.106 127 A CA -0.056 52.081 52.037 0.166 0.000 0.780 127 A CB -0.047 19.134 19.000 0.302 0.000 1.044 127 A HN 1.400 nan 8.150 nan 0.000 0.498 128 L N 2.729 123.992 121.223 0.068 0.000 2.342 128 L HA 0.375 4.697 4.340 -0.030 0.000 0.276 128 L C -0.201 176.689 176.870 0.033 0.000 0.997 128 L CA -0.137 54.691 54.840 -0.020 0.000 0.838 128 L CB 1.605 43.645 42.059 -0.032 0.000 1.224 128 L HN 0.797 nan 8.230 nan 0.000 0.416 129 Q N 5.710 125.509 119.800 -0.002 0.000 2.241 129 Q HA 0.616 4.938 4.340 -0.030 0.000 0.254 129 Q C -1.938 174.103 176.000 0.068 0.000 0.917 129 Q CA -0.373 55.489 55.803 0.098 0.000 0.919 129 Q CB 1.659 30.509 28.738 0.186 0.000 1.237 129 Q HN 0.851 nan 8.270 nan 0.000 0.434 130 L N 3.779 125.056 121.223 0.091 0.000 2.622 130 L HA 0.349 4.672 4.340 -0.030 0.000 0.258 130 L C -1.322 175.564 176.870 0.027 0.000 0.996 130 L CA -0.769 54.032 54.840 -0.066 0.000 0.858 130 L CB 2.118 44.119 42.059 -0.098 0.000 1.449 130 L HN 0.837 nan 8.230 nan 0.000 0.411 131 Y N -1.085 119.244 120.300 0.048 0.000 2.750 131 Y HA 0.644 5.174 4.550 -0.032 0.000 0.247 131 Y C 0.536 176.496 175.900 0.100 0.000 1.098 131 Y CA -0.057 58.079 58.100 0.060 0.000 1.120 131 Y CB 0.572 39.058 38.460 0.044 0.000 1.210 131 Y HN 0.636 nan 8.280 nan 0.000 0.601 132 G N 0.883 109.675 108.800 -0.013 0.000 2.421 132 G HA2 -0.107 3.835 3.960 -0.030 0.000 0.188 132 G HA3 -0.107 3.835 3.960 -0.030 0.000 0.188 132 G C -0.207 174.737 174.900 0.073 0.000 1.001 132 G CA -0.173 44.978 45.100 0.085 0.000 0.693 132 G HN 0.548 nan 8.290 nan 0.000 0.479 133 K N -0.192 120.154 120.400 -0.089 0.000 2.551 133 K HA 0.679 4.982 4.320 -0.030 0.000 0.269 133 K C -3.402 173.141 176.600 -0.095 0.000 0.949 133 K CA -1.894 54.389 56.287 -0.006 0.000 0.849 133 K CB 2.320 34.877 32.500 0.097 0.000 1.411 133 K HN -0.033 nan 8.250 nan 0.000 0.432 134 P HA 0.056 nan 4.420 nan 0.000 0.268 134 P C -0.877 176.408 177.300 -0.026 0.000 1.208 134 P CA -0.243 62.850 63.100 -0.012 0.000 0.777 134 P CB 0.379 32.101 31.700 0.036 0.000 0.875 135 L N 4.105 125.309 121.223 -0.033 0.000 2.445 135 L HA 0.254 4.576 4.340 -0.030 0.000 0.252 135 L C -1.677 175.198 176.870 0.007 0.000 1.105 135 L CA -1.691 53.142 54.840 -0.013 0.000 0.943 135 L CB 1.574 43.609 42.059 -0.040 0.000 1.277 135 L HN 0.240 nan 8.230 nan 0.000 0.465 136 P HA -0.212 nan 4.420 nan 0.000 0.215 136 P C 1.713 179.019 177.300 0.010 0.000 1.157 136 P CA 0.962 64.082 63.100 0.034 0.000 0.874 136 P CB 0.451 32.189 31.700 0.064 0.000 0.790 137 L N -1.467 119.751 121.223 -0.009 0.000 2.012 137 L HA -0.177 4.145 4.340 -0.030 0.000 0.210 137 L C 2.183 179.032 176.870 -0.034 0.000 1.073 137 L CA 1.861 56.676 54.840 -0.041 0.000 0.748 137 L CB -1.280 40.720 42.059 -0.099 0.000 0.891 137 L HN -0.123 nan 8.230 nan 0.000 0.431 138 L N -0.542 120.662 121.223 -0.031 0.000 2.044 138 L HA -0.153 4.169 4.340 -0.030 0.000 0.205 138 L C 2.490 179.352 176.870 -0.014 0.000 1.075 138 L CA 1.697 56.520 54.840 -0.029 0.000 0.747 138 L CB -0.849 41.189 42.059 -0.035 0.000 0.903 138 L HN 0.355 nan 8.230 nan 0.000 0.435 139 E N -0.866 119.330 120.200 -0.007 0.000 2.110 139 E HA -0.207 4.125 4.350 -0.030 0.000 0.193 139 E C 1.832 178.443 176.600 0.019 0.000 0.988 139 E CA 1.109 57.513 56.400 0.007 0.000 0.804 139 E CB -0.107 29.599 29.700 0.009 0.000 0.745 139 E HN 0.481 nan 8.360 nan 0.000 0.458 140 N N 0.871 119.580 118.700 0.014 0.000 2.142 140 N HA -0.118 4.604 4.740 -0.030 0.000 0.186 140 N C 1.717 177.239 175.510 0.020 0.000 1.023 140 N CA 1.288 54.348 53.050 0.017 0.000 0.852 140 N CB -0.390 38.104 38.487 0.011 0.000 0.998 140 N HN 0.131 nan 8.380 nan 0.000 0.424 141 A N 1.148 123.975 122.820 0.013 0.000 1.902 141 A HA -0.046 4.256 4.320 -0.030 0.000 0.217 141 A C 2.366 179.984 177.584 0.056 0.000 1.181 141 A CA 0.927 52.976 52.037 0.020 0.000 0.623 141 A CB -0.741 18.260 19.000 0.002 0.000 0.818 141 A HN 0.214 nan 8.150 nan 0.000 0.443 142 L N -0.869 120.393 121.223 0.064 0.000 2.093 142 L HA -0.175 4.147 4.340 -0.030 0.000 0.208 142 L C 3.086 180.068 176.870 0.185 0.000 1.085 142 L CA 0.934 55.858 54.840 0.139 0.000 0.755 142 L CB -0.507 41.588 42.059 0.060 0.000 0.904 142 L HN 0.445 nan 8.230 nan 0.000 0.435 143 A N -0.133 122.746 122.820 0.099 0.000 1.877 143 A HA -0.243 4.059 4.320 -0.030 0.000 0.216 143 A C 2.171 179.781 177.584 0.042 0.000 1.186 143 A CA 1.700 53.779 52.037 0.070 0.000 0.620 143 A CB -0.523 18.503 19.000 0.043 0.000 0.822 143 A HN 0.403 nan 8.150 nan 0.000 0.443 144 E N -0.647 119.573 120.200 0.034 0.000 2.086 144 E HA -0.230 4.102 4.350 -0.030 0.000 0.200 144 E C 2.078 178.679 176.600 0.001 0.000 1.012 144 E CA 1.250 57.658 56.400 0.013 0.000 0.812 144 E CB -0.117 29.590 29.700 0.012 0.000 0.743 144 E HN 0.323 nan 8.360 nan 0.000 0.453 145 R N -0.941 119.581 120.500 0.038 0.000 2.285 145 R HA -0.033 4.289 4.340 -0.030 0.000 0.213 145 R C 1.411 177.600 176.300 -0.186 0.000 1.068 145 R CA 0.962 57.065 56.100 0.005 0.000 1.004 145 R CB -0.052 30.362 30.300 0.189 0.000 0.873 145 R HN 0.386 nan 8.270 nan 0.000 0.467 146 G N -0.313 108.396 108.800 -0.152 0.000 2.138 146 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.193 146 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.193 146 G C -0.460 174.263 174.900 -0.295 0.000 0.998 146 G CA -0.444 44.511 45.100 -0.243 0.000 0.668 146 G HN 0.296 nan 8.290 nan 0.000 0.516 147 Y N -0.095 120.201 120.300 -0.007 0.000 2.387 147 Y HA 0.656 5.188 4.550 -0.031 0.000 0.336 147 Y C 0.899 176.803 175.900 0.007 0.000 1.067 147 Y CA -0.973 57.128 58.100 0.002 0.000 1.114 147 Y CB 1.106 39.571 38.460 0.007 0.000 1.208 147 Y HN 0.178 nan 8.280 nan 0.000 0.458 148 R N 1.949 122.554 120.500 0.175 0.000 2.298 148 R HA 0.435 4.757 4.340 -0.030 0.000 0.310 148 R C -1.409 174.959 176.300 0.113 0.000 1.068 148 R CA -0.356 55.810 56.100 0.111 0.000 0.957 148 R CB 0.445 30.791 30.300 0.076 0.000 1.003 148 R HN 0.562 nan 8.270 nan 0.000 0.454 149 V N 6.595 126.557 119.914 0.081 0.000 2.461 149 V HA 0.142 4.244 4.120 -0.030 0.000 0.275 149 V C -0.150 175.974 176.094 0.050 0.000 1.047 149 V CA -0.525 61.809 62.300 0.058 0.000 0.955 149 V CB 1.152 33.000 31.823 0.042 0.000 0.988 149 V HN 0.587 nan 8.190 nan 0.000 0.471 150 L N 9.742 130.996 121.223 0.052 0.000 2.297 150 L HA 0.569 4.891 4.340 -0.030 0.000 0.277 150 L C -2.266 174.638 176.870 0.057 0.000 1.040 150 L CA -1.730 53.140 54.840 0.051 0.000 0.867 150 L CB 1.309 43.401 42.059 0.055 0.000 1.244 150 L HN 0.403 nan 8.230 nan 0.000 0.433 151 P HA 0.267 nan 4.420 nan 0.000 0.280 151 P C -1.232 176.119 177.300 0.085 0.000 1.244 151 P CA -0.155 62.977 63.100 0.054 0.000 0.784 151 P CB 1.210 32.932 31.700 0.037 0.000 0.913 152 L N 4.775 126.070 121.223 0.120 0.000 2.415 152 L HA 0.563 4.885 4.340 -0.030 0.000 0.268 152 L C 0.155 177.177 176.870 0.253 0.000 0.984 152 L CA -0.214 54.750 54.840 0.206 0.000 0.853 152 L CB 0.921 43.107 42.059 0.212 0.000 1.215 152 L HN 0.395 nan 8.230 nan 0.000 0.419 153 M N 2.051 121.803 119.600 0.253 0.000 2.365 153 M HA 0.500 4.963 4.480 -0.030 0.000 0.287 153 M C -2.562 173.595 176.300 -0.237 0.000 1.154 153 M CA -1.415 53.912 55.300 0.045 0.000 0.941 153 M CB 2.772 35.376 32.600 0.007 0.000 1.704 153 M HN -0.037 nan 8.290 nan 0.000 0.479 154 P HA 0.074 nan 4.420 nan 0.000 0.227 154 P C -0.688 176.105 177.300 -0.844 0.000 1.161 154 P CA 1.245 63.660 63.100 -1.142 0.000 0.788 154 P CB 0.099 30.989 31.700 -1.351 0.000 0.822 155 Y N -1.249 118.915 120.300 -0.228 0.000 2.553 155 Y HA 0.550 5.081 4.550 -0.031 0.000 0.347 155 Y C 0.563 176.371 175.900 -0.154 0.000 1.019 155 Y CA -1.208 56.784 58.100 -0.180 0.000 1.032 155 Y CB 2.112 40.440 38.460 -0.219 0.000 1.284 155 Y HN -0.371 nan 8.280 nan 0.000 0.466 156 R N 1.253 121.779 120.500 0.043 0.000 2.445 156 R HA 0.475 4.797 4.340 -0.030 0.000 0.308 156 R C -1.697 174.613 176.300 0.016 0.000 0.961 156 R CA -0.601 55.519 56.100 0.034 0.000 0.862 156 R CB 0.744 31.075 30.300 0.052 0.000 1.144 156 R HN 0.821 nan 8.270 nan 0.000 0.447 157 H N 3.179 122.359 119.070 0.183 0.000 2.458 157 H HA 0.402 4.940 4.556 -0.030 0.000 0.330 157 H C -0.613 174.907 175.328 0.320 0.000 1.111 157 H CA -0.595 55.607 56.048 0.257 0.000 1.245 157 H CB 1.514 31.463 29.762 0.311 0.000 1.456 157 H HN 0.243 nan 8.280 nan 0.000 0.488 158 L N 5.283 126.680 121.223 0.289 0.000 2.346 158 L HA 0.426 4.748 4.340 -0.030 0.000 0.274 158 L C -2.261 174.315 176.870 -0.490 0.000 1.007 158 L CA -2.160 52.644 54.840 -0.060 0.000 0.818 158 L CB 2.188 44.225 42.059 -0.037 0.000 1.284 158 L HN 0.490 nan 8.230 nan 0.000 0.424 159 P HA 0.062 nan 4.420 nan 0.000 0.276 159 P C -1.358 175.695 177.300 -0.412 0.000 1.252 159 P CA -0.295 62.167 63.100 -1.063 0.000 0.802 159 P CB 1.057 32.145 31.700 -1.020 0.000 1.035 160 D N 1.482 121.720 120.400 -0.270 0.000 2.485 160 D HA 0.227 4.850 4.640 -0.030 0.000 0.229 160 D C -1.778 174.448 176.300 -0.124 0.000 1.101 160 D CA -2.616 51.298 54.000 -0.143 0.000 0.906 160 D CB 0.515 41.265 40.800 -0.085 0.000 1.019 160 D HN -0.008 nan 8.370 nan 0.000 0.516 161 P HA -0.142 nan 4.420 nan 0.000 0.215 161 P C 0.851 178.111 177.300 -0.067 0.000 1.157 161 P CA 1.206 64.249 63.100 -0.095 0.000 0.868 161 P CB 0.489 32.141 31.700 -0.081 0.000 0.788 162 E N -0.382 119.787 120.200 -0.051 0.000 2.077 162 E HA -0.102 4.230 4.350 -0.030 0.000 0.193 162 E C 2.369 178.958 176.600 -0.019 0.000 0.989 162 E CA 1.588 57.969 56.400 -0.032 0.000 0.800 162 E CB -1.620 28.066 29.700 -0.023 0.000 0.746 162 E HN 0.230 nan 8.360 nan 0.000 0.452 163 G N 1.000 109.789 108.800 -0.017 0.000 2.446 163 G HA2 -0.269 3.673 3.960 -0.030 0.000 0.217 163 G HA3 -0.269 3.673 3.960 -0.030 0.000 0.217 163 G C 1.660 176.555 174.900 -0.007 0.000 1.168 163 G CA 1.013 46.120 45.100 0.011 0.000 0.771 163 G HN 0.192 nan 8.290 nan 0.000 0.551 164 I N 0.357 120.897 120.570 -0.049 0.000 2.179 164 I HA -0.146 4.006 4.170 -0.030 0.000 0.242 164 I C 2.704 178.755 176.117 -0.110 0.000 1.088 164 I CA 0.756 62.007 61.300 -0.081 0.000 1.357 164 I CB -0.198 37.751 38.000 -0.085 0.000 1.051 164 I HN 0.133 nan 8.210 nan 0.000 0.409 165 L N -0.056 121.115 121.223 -0.087 0.000 2.093 165 L HA -0.172 4.150 4.340 -0.030 0.000 0.208 165 L C 2.729 179.537 176.870 -0.103 0.000 1.085 165 L CA 1.208 55.992 54.840 -0.093 0.000 0.755 165 L CB -0.565 41.455 42.059 -0.064 0.000 0.904 165 L HN 0.164 nan 8.230 nan 0.000 0.435 166 R N -0.348 120.113 120.500 -0.065 0.000 2.075 166 R HA -0.167 4.155 4.340 -0.030 0.000 0.232 166 R C 2.226 178.344 176.300 -0.304 0.000 1.126 166 R CA 1.203 57.274 56.100 -0.049 0.000 0.963 166 R CB -0.439 29.949 30.300 0.147 0.000 0.858 166 R HN 0.175 nan 8.270 nan 0.000 0.435 167 L N 1.584 122.581 121.223 -0.377 0.000 2.017 167 L HA -0.168 4.154 4.340 -0.030 0.000 0.208 167 L C 2.208 178.789 176.870 -0.482 0.000 1.073 167 L CA 1.878 56.313 54.840 -0.676 0.000 0.745 167 L CB -0.614 41.210 42.059 -0.390 0.000 0.894 167 L HN 0.173 nan 8.230 nan 0.000 0.432 168 E N -0.596 119.413 120.200 -0.319 0.000 2.077 168 E HA -0.255 4.077 4.350 -0.030 0.000 0.193 168 E C 1.942 178.405 176.600 -0.227 0.000 0.989 168 E CA 1.487 57.725 56.400 -0.269 0.000 0.800 168 E CB -0.106 29.456 29.700 -0.229 0.000 0.746 168 E HN 0.672 nan 8.360 nan 0.000 0.452 169 E N 0.202 120.279 120.200 -0.205 0.000 2.051 169 E HA -0.207 4.125 4.350 -0.030 0.000 0.192 169 E C 2.101 178.590 176.600 -0.184 0.000 0.991 169 E CA 0.970 57.276 56.400 -0.157 0.000 0.799 169 E CB -0.178 29.456 29.700 -0.110 0.000 0.748 169 E HN 0.362 nan 8.360 nan 0.000 0.449 170 A N 1.001 123.642 122.820 -0.299 0.000 1.883 170 A HA -0.181 4.121 4.320 -0.030 0.000 0.217 170 A C 2.525 179.967 177.584 -0.235 0.000 1.186 170 A CA 1.473 53.324 52.037 -0.310 0.000 0.624 170 A CB -0.792 17.809 19.000 -0.665 0.000 0.822 170 A HN 0.121 nan 8.150 nan 0.000 0.444 171 V N 0.131 119.883 119.914 -0.269 0.000 2.261 171 V HA -0.252 3.850 4.120 -0.030 0.000 0.246 171 V C 2.500 178.521 176.094 -0.120 0.000 1.047 171 V CA 2.007 64.198 62.300 -0.182 0.000 1.015 171 V CB -0.779 30.928 31.823 -0.192 0.000 0.642 171 V HN 0.581 nan 8.190 nan 0.000 0.446 172 L N -0.533 120.618 121.223 -0.121 0.000 2.362 172 L HA -0.082 4.240 4.340 -0.030 0.000 0.219 172 L C 2.298 179.132 176.870 -0.060 0.000 1.134 172 L CA 1.150 55.941 54.840 -0.080 0.000 0.807 172 L CB -0.455 41.556 42.059 -0.080 0.000 0.927 172 L HN 0.263 nan 8.230 nan 0.000 0.447 173 R N -0.044 120.415 120.500 -0.068 0.000 2.359 173 R HA 0.150 4.472 4.340 -0.030 0.000 0.231 173 R C 1.146 177.425 176.300 -0.034 0.000 0.913 173 R CA 0.506 56.579 56.100 -0.045 0.000 1.075 173 R CB 0.341 30.615 30.300 -0.043 0.000 1.087 173 R HN 0.354 nan 8.270 nan 0.000 0.515 174 G N 1.744 110.520 108.800 -0.040 0.000 2.198 174 G HA2 -0.309 3.633 3.960 -0.030 0.000 0.260 174 G HA3 -0.309 3.633 3.960 -0.030 0.000 0.260 174 G C 0.366 175.256 174.900 -0.018 0.000 1.025 174 G CA 0.445 45.529 45.100 -0.027 0.000 0.769 174 G HN 0.466 nan 8.290 nan 0.000 0.507 175 E N -1.087 119.097 120.200 -0.026 0.000 2.479 175 E HA 0.310 4.642 4.350 -0.030 0.000 0.193 175 E C 1.006 177.613 176.600 0.011 0.000 1.049 175 E CA 0.609 57.010 56.400 0.001 0.000 0.870 175 E CB 0.687 30.394 29.700 0.012 0.000 0.944 175 E HN 0.876 nan 8.360 nan 0.000 0.492 176 V N -2.046 117.855 119.914 -0.023 0.000 2.735 176 V HA 0.342 4.444 4.120 -0.030 0.000 0.310 176 V C -0.163 175.917 176.094 -0.024 0.000 1.061 176 V CA -0.794 61.496 62.300 -0.017 0.000 0.913 176 V CB 2.193 33.978 31.823 -0.064 0.000 1.005 176 V HN -0.174 nan 8.190 nan 0.000 0.428 177 D N 2.622 123.016 120.400 -0.010 0.000 2.380 177 D HA 0.464 5.086 4.640 -0.030 0.000 0.212 177 D C 0.686 176.950 176.300 -0.061 0.000 1.021 177 D CA 1.421 55.413 54.000 -0.014 0.000 0.884 177 D CB 1.474 42.294 40.800 0.034 0.000 1.001 177 D HN 0.973 nan 8.370 nan 0.000 0.506 178 A N 0.413 123.167 122.820 -0.110 0.000 2.587 178 A HA 0.603 4.905 4.320 -0.030 0.000 0.293 178 A C -2.041 175.414 177.584 -0.214 0.000 1.087 178 A CA -0.547 51.346 52.037 -0.239 0.000 0.692 178 A CB 1.911 20.567 19.000 -0.573 0.000 1.291 178 A HN 0.030 nan 8.150 nan 0.000 0.407 179 L N 1.349 122.438 121.223 -0.223 0.000 2.406 179 L HA 0.775 5.097 4.340 -0.030 0.000 0.270 179 L C -0.109 176.573 176.870 -0.314 0.000 0.982 179 L CA -0.384 54.284 54.840 -0.288 0.000 0.843 179 L CB 1.170 43.048 42.059 -0.302 0.000 1.225 179 L HN 1.125 nan 8.230 nan 0.000 0.412 180 A N 5.203 127.829 122.820 -0.324 0.000 2.252 180 A HA 0.694 4.996 4.320 -0.030 0.000 0.309 180 A C -1.078 176.316 177.584 -0.316 0.000 1.285 180 A CA -0.195 51.742 52.037 -0.167 0.000 0.900 180 A CB -0.261 18.753 19.000 0.022 0.000 1.157 180 A HN 0.545 nan 8.150 nan 0.000 0.536 181 F N 2.018 121.931 119.950 -0.063 0.000 2.420 181 F HA 0.390 4.903 4.527 -0.024 0.000 0.342 181 F C 1.284 177.043 175.800 -0.067 0.000 1.113 181 F CA -0.392 57.548 58.000 -0.100 0.000 1.059 181 F CB 2.131 41.093 39.000 -0.063 0.000 1.128 181 F HN 0.420 nan 8.300 nan 0.000 0.475 182 V N -0.031 119.920 119.914 0.061 0.000 3.660 182 V HA 0.679 4.782 4.120 -0.030 0.000 0.276 182 V C 0.399 176.508 176.094 0.026 0.000 1.317 182 V CA 0.339 62.674 62.300 0.058 0.000 1.097 182 V CB -0.351 31.516 31.823 0.074 0.000 0.863 182 V HN 0.689 nan 8.190 nan 0.000 0.438 183 A N -0.569 122.259 122.820 0.013 0.000 2.520 183 A HA 0.879 5.181 4.320 -0.030 0.000 0.298 183 A C 0.890 178.435 177.584 -0.064 0.000 1.051 183 A CA 0.014 52.026 52.037 -0.042 0.000 0.690 183 A CB 1.544 20.495 19.000 -0.081 0.000 1.281 183 A HN 0.757 nan 8.150 nan 0.000 0.402 184 A N 1.325 124.076 122.820 -0.113 0.000 1.948 184 A HA -0.107 4.195 4.320 -0.030 0.000 0.220 184 A C 1.790 179.286 177.584 -0.146 0.000 1.177 184 A CA 2.111 54.063 52.037 -0.142 0.000 0.636 184 A CB -0.654 18.238 19.000 -0.179 0.000 0.815 184 A HN 1.183 nan 8.150 nan 0.000 0.449 185 I N -0.237 120.223 120.570 -0.183 0.000 2.335 185 I HA -0.311 3.841 4.170 -0.030 0.000 0.251 185 I C 2.553 178.434 176.117 -0.394 0.000 1.129 185 I CA 1.770 62.851 61.300 -0.366 0.000 1.402 185 I CB -0.200 37.525 38.000 -0.458 0.000 1.069 185 I HN 0.440 nan 8.210 nan 0.000 0.424 186 Q N -0.881 118.840 119.800 -0.132 0.000 2.084 186 Q HA -0.174 4.148 4.340 -0.030 0.000 0.202 186 Q C 2.295 178.383 176.000 0.146 0.000 0.978 186 Q CA 1.999 57.852 55.803 0.083 0.000 0.844 186 Q CB -0.230 28.615 28.738 0.177 0.000 0.898 186 Q HN 0.398 nan 8.270 nan 0.000 0.426 187 V N 1.294 121.177 119.914 -0.051 0.000 2.287 187 V HA -0.290 3.812 4.120 -0.030 0.000 0.248 187 V C 1.936 177.990 176.094 -0.067 0.000 1.053 187 V CA 2.094 64.220 62.300 -0.289 0.000 1.027 187 V CB -0.539 30.990 31.823 -0.491 0.000 0.646 187 V HN 0.377 nan 8.190 nan 0.000 0.447 188 E N -0.520 119.649 120.200 -0.052 0.000 2.047 188 E HA -0.170 4.163 4.350 -0.030 0.000 0.191 188 E C 2.208 178.852 176.600 0.073 0.000 0.987 188 E CA 1.322 57.744 56.400 0.037 0.000 0.799 188 E CB -0.230 29.494 29.700 0.039 0.000 0.752 188 E HN 0.506 nan 8.360 nan 0.000 0.449 189 F N 1.000 120.961 119.950 0.019 0.000 2.095 189 F HA -0.197 4.313 4.527 -0.028 0.000 0.298 189 F C 2.335 178.086 175.800 -0.081 0.000 1.104 189 F CA 0.732 58.724 58.000 -0.014 0.000 1.232 189 F CB -1.091 37.905 39.000 -0.008 0.000 0.987 189 F HN 0.062 nan 8.300 nan 0.000 0.475 190 L N -0.534 120.751 121.223 0.104 0.000 1.971 190 L HA -0.251 4.071 4.340 -0.030 0.000 0.215 190 L C 2.241 178.912 176.870 -0.333 0.000 1.072 190 L CA 1.976 56.754 54.840 -0.104 0.000 0.758 190 L CB -1.250 40.765 42.059 -0.074 0.000 0.889 190 L HN 0.035 nan 8.230 nan 0.000 0.433 191 F N -0.116 119.533 119.950 -0.501 0.000 2.259 191 F HA -0.104 4.412 4.527 -0.017 0.000 0.298 191 F C 2.473 177.823 175.800 -0.749 0.000 1.088 191 F CA 1.427 58.877 58.000 -0.916 0.000 1.358 191 F CB -0.270 37.483 39.000 -2.078 0.000 1.040 191 F HN 0.198 nan 8.300 nan 0.000 0.505 192 E N -0.527 119.509 120.200 -0.272 0.000 2.106 192 E HA -0.110 4.222 4.350 -0.030 0.000 0.192 192 E C 2.354 178.955 176.600 0.002 0.000 0.984 192 E CA 0.967 57.372 56.400 0.007 0.000 0.806 192 E CB -0.407 29.404 29.700 0.185 0.000 0.750 192 E HN 0.409 nan 8.360 nan 0.000 0.458 193 G N 0.436 109.212 108.800 -0.041 0.000 3.042 193 G HA2 0.247 4.189 3.960 -0.030 0.000 0.212 193 G HA3 0.247 4.189 3.960 -0.030 0.000 0.212 193 G C 0.380 175.228 174.900 -0.087 0.000 1.166 193 G CA 0.218 45.288 45.100 -0.050 0.000 0.767 193 G HN 0.237 nan 8.290 nan 0.000 0.546 194 A N 0.444 123.181 122.820 -0.138 0.000 2.407 194 A HA 0.494 4.796 4.320 -0.030 0.000 0.248 194 A C 1.472 179.005 177.584 -0.085 0.000 1.082 194 A CA -0.300 51.642 52.037 -0.158 0.000 0.785 194 A CB 0.716 19.555 19.000 -0.270 0.000 1.020 194 A HN 0.098 nan 8.150 nan 0.000 0.489 195 K N 0.334 120.688 120.400 -0.076 0.000 2.097 195 K HA -0.062 4.240 4.320 -0.030 0.000 0.205 195 K C -0.181 176.407 176.600 -0.021 0.000 1.050 195 K CA 1.172 57.435 56.287 -0.039 0.000 0.938 195 K CB 0.135 32.611 32.500 -0.040 0.000 0.718 195 K HN 0.731 nan 8.250 nan 0.000 0.442 196 D N 0.222 120.600 120.400 -0.036 0.000 2.443 196 D HA 0.132 4.754 4.640 -0.030 0.000 0.281 196 D C -1.965 174.339 176.300 0.006 0.000 1.210 196 D CA -2.042 51.956 54.000 -0.003 0.000 0.875 196 D CB 1.121 41.914 40.800 -0.011 0.000 1.125 196 D HN -0.141 nan 8.370 nan 0.000 0.503 197 P HA -0.151 nan 4.420 nan 0.000 0.218 197 P C 1.307 178.777 177.300 0.283 0.000 1.148 197 P CA 0.720 63.919 63.100 0.166 0.000 0.822 197 P CB 0.765 32.638 31.700 0.288 0.000 0.784 198 K N -0.184 120.334 120.400 0.198 0.000 2.025 198 K HA -0.026 4.276 4.320 -0.030 0.000 0.207 198 K C 2.296 178.976 176.600 0.132 0.000 1.049 198 K CA 1.391 57.781 56.287 0.172 0.000 0.933 198 K CB -0.485 32.087 32.500 0.120 0.000 0.714 198 K HN 0.021 nan 8.250 nan 0.000 0.438 199 A N 1.405 124.274 122.820 0.082 0.000 1.898 199 A HA -0.156 4.146 4.320 -0.030 0.000 0.216 199 A C 2.050 179.662 177.584 0.047 0.000 1.181 199 A CA 1.025 53.092 52.037 0.050 0.000 0.620 199 A CB -0.524 18.485 19.000 0.016 0.000 0.819 199 A HN 0.192 nan 8.150 nan 0.000 0.442 200 L N 0.233 121.470 121.223 0.023 0.000 2.013 200 L HA -0.205 4.117 4.340 -0.030 0.000 0.212 200 L C 2.543 179.510 176.870 0.161 0.000 1.073 200 L CA 2.511 57.334 54.840 -0.029 0.000 0.753 200 L CB -0.706 41.176 42.059 -0.295 0.000 0.890 200 L HN 0.541 nan 8.230 nan 0.000 0.432 201 R N -0.187 120.529 120.500 0.361 0.000 2.073 201 R HA -0.198 4.124 4.340 -0.030 0.000 0.234 201 R C 2.032 178.447 176.300 0.191 0.000 1.134 201 R CA 1.895 58.212 56.100 0.362 0.000 0.952 201 R CB -0.284 30.199 30.300 0.305 0.000 0.850 201 R HN 0.684 nan 8.270 nan 0.000 0.433 202 E N 0.164 120.446 120.200 0.137 0.000 2.106 202 E HA -0.119 4.213 4.350 -0.030 0.000 0.192 202 E C 1.998 178.644 176.600 0.076 0.000 0.984 202 E CA 0.952 57.407 56.400 0.091 0.000 0.806 202 E CB -0.235 29.506 29.700 0.069 0.000 0.750 202 E HN 0.429 nan 8.360 nan 0.000 0.458 203 A N 2.024 124.884 122.820 0.067 0.000 1.877 203 A HA -0.104 4.198 4.320 -0.030 0.000 0.216 203 A C 2.256 179.874 177.584 0.057 0.000 1.186 203 A CA 1.068 53.130 52.037 0.042 0.000 0.620 203 A CB -0.693 18.313 19.000 0.010 0.000 0.822 203 A HN 0.203 nan 8.150 nan 0.000 0.443 204 L N -0.200 121.082 121.223 0.098 0.000 2.465 204 L HA -0.055 4.267 4.340 -0.030 0.000 0.224 204 L C 1.517 178.462 176.870 0.125 0.000 1.145 204 L CA 0.403 55.317 54.840 0.124 0.000 0.834 204 L CB -0.326 41.859 42.059 0.210 0.000 0.944 204 L HN 0.347 nan 8.230 nan 0.000 0.451 205 N N -1.260 117.507 118.700 0.111 0.000 2.325 205 N HA -0.015 4.707 4.740 -0.030 0.000 0.182 205 N C 1.483 177.046 175.510 0.088 0.000 1.088 205 N CA 1.188 54.300 53.050 0.104 0.000 0.879 205 N CB 0.501 39.043 38.487 0.092 0.000 0.983 205 N HN 0.417 nan 8.380 nan 0.000 0.471 206 T N -2.826 111.769 114.554 0.068 0.000 3.400 206 T HA 0.233 4.565 4.350 -0.030 0.000 0.228 206 T C 1.820 176.538 174.700 0.030 0.000 0.992 206 T CA -0.157 61.974 62.100 0.052 0.000 1.222 206 T CB 0.673 69.567 68.868 0.043 0.000 1.236 206 T HN -0.170 nan 8.240 nan 0.000 0.357 207 R N 0.529 121.040 120.500 0.018 0.000 2.161 207 R HA 0.335 4.657 4.340 -0.030 0.000 0.213 207 R C -0.178 176.109 176.300 -0.021 0.000 1.055 207 R CA 0.337 56.436 56.100 -0.001 0.000 0.996 207 R CB 0.178 30.477 30.300 -0.001 0.000 0.901 207 R HN 0.320 nan 8.270 nan 0.000 0.456 208 V N 1.555 121.460 119.914 -0.014 0.000 2.483 208 V HA 0.270 4.373 4.120 -0.030 0.000 0.295 208 V C -0.561 175.515 176.094 -0.031 0.000 1.035 208 V CA -0.757 61.523 62.300 -0.034 0.000 0.896 208 V CB 1.758 33.564 31.823 -0.028 0.000 0.986 208 V HN 0.062 nan 8.190 nan 0.000 0.447 209 K N 3.166 123.510 120.400 -0.094 0.000 2.263 209 K HA 0.676 4.978 4.320 -0.030 0.000 0.272 209 K C -0.080 176.523 176.600 0.005 0.000 1.033 209 K CA -0.205 56.027 56.287 -0.092 0.000 0.884 209 K CB 1.601 33.852 32.500 -0.415 0.000 1.107 209 K HN 0.856 nan 8.250 nan 0.000 0.460 210 A N 4.949 127.863 122.820 0.156 0.000 2.404 210 A HA 0.340 4.643 4.320 -0.030 0.000 0.273 210 A C -0.340 177.386 177.584 0.237 0.000 1.144 210 A CA -0.417 51.757 52.037 0.229 0.000 0.806 210 A CB -0.147 19.021 19.000 0.281 0.000 1.080 210 A HN 0.697 nan 8.150 nan 0.000 0.509 211 L N 2.190 123.528 121.223 0.192 0.000 2.322 211 L HA 0.748 5.070 4.340 -0.030 0.000 0.281 211 L C 0.283 177.286 176.870 0.222 0.000 1.014 211 L CA -0.506 54.445 54.840 0.186 0.000 0.815 211 L CB 1.875 43.971 42.059 0.061 0.000 1.247 211 L HN 0.701 nan 8.230 nan 0.000 0.421 212 A N 2.825 125.732 122.820 0.145 0.000 2.356 212 A HA 0.686 4.988 4.320 -0.030 0.000 0.310 212 A C -0.620 176.992 177.584 0.048 0.000 1.075 212 A CA -0.518 51.581 52.037 0.102 0.000 0.746 212 A CB 1.693 20.709 19.000 0.027 0.000 1.221 212 A HN 0.415 nan 8.150 nan 0.000 0.443 213 V N 2.902 122.860 119.914 0.073 0.000 2.372 213 V HA 0.556 4.658 4.120 -0.030 0.000 0.261 213 V C 0.975 177.070 176.094 0.002 0.000 1.055 213 V CA 1.293 63.622 62.300 0.049 0.000 0.930 213 V CB -0.342 31.530 31.823 0.082 0.000 1.031 213 V HN 1.981 nan 8.190 nan 0.000 0.479 214 G N 4.848 113.630 108.800 -0.031 0.000 2.712 214 G HA2 -0.164 3.778 3.960 -0.030 0.000 0.686 214 G HA3 -0.164 3.778 3.960 -0.030 0.000 0.686 214 G C 0.136 174.997 174.900 -0.066 0.000 1.321 214 G CA 0.036 45.109 45.100 -0.046 0.000 0.813 214 G HN 0.732 nan 8.290 nan 0.000 0.599 215 R N -0.090 120.369 120.500 -0.069 0.000 2.120 215 R HA 0.057 4.379 4.340 -0.030 0.000 0.234 215 R C 2.694 178.945 176.300 -0.083 0.000 1.123 215 R CA 2.566 58.620 56.100 -0.075 0.000 0.975 215 R CB -0.564 29.696 30.300 -0.068 0.000 0.866 215 R HN 0.722 nan 8.270 nan 0.000 0.446 216 V N -0.293 119.568 119.914 -0.089 0.000 2.427 216 V HA -0.206 3.896 4.120 -0.030 0.000 0.248 216 V C 1.891 177.912 176.094 -0.121 0.000 1.051 216 V CA 2.289 64.519 62.300 -0.116 0.000 1.048 216 V CB -0.564 31.176 31.823 -0.137 0.000 0.666 216 V HN 0.437 nan 8.190 nan 0.000 0.456 217 T N 0.503 114.997 114.554 -0.100 0.000 2.821 217 T HA -0.105 4.227 4.350 -0.030 0.000 0.267 217 T C 2.051 176.683 174.700 -0.112 0.000 1.046 217 T CA 1.452 63.492 62.100 -0.101 0.000 1.139 217 T CB -0.362 68.477 68.868 -0.048 0.000 0.871 217 T HN 0.553 nan 8.240 nan 0.000 0.454 218 A N 1.899 124.666 122.820 -0.089 0.000 1.969 218 A HA -0.113 4.189 4.320 -0.030 0.000 0.218 218 A C 2.068 179.598 177.584 -0.089 0.000 1.169 218 A CA 1.434 53.422 52.037 -0.083 0.000 0.635 218 A CB -0.535 18.420 19.000 -0.075 0.000 0.810 218 A HN 0.301 nan 8.150 nan 0.000 0.445 219 D N 0.283 120.627 120.400 -0.094 0.000 2.149 219 D HA -0.077 4.545 4.640 -0.030 0.000 0.198 219 D C 2.185 178.428 176.300 -0.095 0.000 0.990 219 D CA 1.547 55.491 54.000 -0.093 0.000 0.839 219 D CB -0.352 40.389 40.800 -0.098 0.000 0.948 219 D HN 0.432 nan 8.370 nan 0.000 0.460 220 A N 0.353 123.113 122.820 -0.099 0.000 1.930 220 A HA -0.070 4.233 4.320 -0.030 0.000 0.217 220 A C 2.372 179.925 177.584 -0.052 0.000 1.175 220 A CA 0.683 52.683 52.037 -0.062 0.000 0.627 220 A CB -0.675 18.279 19.000 -0.077 0.000 0.815 220 A HN 0.189 nan 8.150 nan 0.000 0.443 221 L N -0.948 120.194 121.223 -0.135 0.000 2.012 221 L HA -0.215 4.107 4.340 -0.030 0.000 0.210 221 L C 2.869 179.674 176.870 -0.108 0.000 1.073 221 L CA 1.642 56.394 54.840 -0.146 0.000 0.748 221 L CB -0.446 41.535 42.059 -0.132 0.000 0.891 221 L HN 0.342 nan 8.230 nan 0.000 0.431 222 R N -0.300 120.144 120.500 -0.094 0.000 2.096 222 R HA -0.211 4.111 4.340 -0.030 0.000 0.235 222 R C 2.202 178.420 176.300 -0.136 0.000 1.127 222 R CA 1.356 57.400 56.100 -0.093 0.000 0.968 222 R CB -0.269 29.983 30.300 -0.080 0.000 0.861 222 R HN 0.239 nan 8.270 nan 0.000 0.440 223 E N 0.073 120.174 120.200 -0.165 0.000 2.130 223 E HA -0.212 4.120 4.350 -0.030 0.000 0.196 223 E C 0.758 177.068 176.600 -0.483 0.000 0.998 223 E CA 1.404 57.627 56.400 -0.296 0.000 0.806 223 E CB -0.152 29.375 29.700 -0.289 0.000 0.738 223 E HN 0.389 nan 8.360 nan 0.000 0.459 224 W N -0.556 120.525 121.300 -0.366 0.000 3.316 224 W HA 0.376 5.027 4.660 -0.014 0.000 0.327 224 W C 1.019 177.276 176.519 -0.437 0.000 1.232 224 W CA 0.412 57.423 57.345 -0.557 0.000 1.805 224 W CB 0.571 29.291 29.460 -1.234 0.000 1.090 224 W HN 0.283 nan 8.180 nan 0.000 0.654 225 G N 0.377 109.097 108.800 -0.133 0.000 2.137 225 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.237 225 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.237 225 G C -0.310 174.575 174.900 -0.025 0.000 1.002 225 G CA -0.059 44.999 45.100 -0.069 0.000 0.702 225 G HN 0.027 nan 8.290 nan 0.000 0.515 226 V N 0.764 120.655 119.914 -0.040 0.000 2.427 226 V HA 0.457 4.559 4.120 -0.030 0.000 0.286 226 V C 0.758 176.865 176.094 0.022 0.000 1.034 226 V CA -0.675 61.638 62.300 0.022 0.000 0.893 226 V CB 1.799 33.653 31.823 0.053 0.000 0.982 226 V HN 0.352 nan 8.190 nan 0.000 0.452 227 K N 6.557 126.990 120.400 0.054 0.000 2.284 227 K HA 0.337 4.639 4.320 -0.030 0.000 0.287 227 K C -2.452 174.208 176.600 0.101 0.000 1.081 227 K CA -1.576 54.746 56.287 0.059 0.000 0.910 227 K CB 0.849 33.389 32.500 0.067 0.000 1.088 227 K HN 0.383 nan 8.250 nan 0.000 0.478 228 P HA -0.076 nan 4.420 nan 0.000 0.265 228 P C -0.176 177.235 177.300 0.184 0.000 1.193 228 P CA -0.026 63.148 63.100 0.123 0.000 0.765 228 P CB 0.319 32.050 31.700 0.051 0.000 0.823 229 F N 3.552 123.577 119.950 0.124 0.000 2.128 229 F HA 0.043 4.551 4.527 -0.032 0.000 0.295 229 F C 0.547 176.502 175.800 0.259 0.000 1.100 229 F CA 1.177 59.283 58.000 0.178 0.000 1.260 229 F CB -0.051 39.072 39.000 0.205 0.000 1.009 229 F HN 0.278 nan 8.300 nan 0.000 0.476 230 Y N -0.094 120.299 120.300 0.155 0.000 2.492 230 Y HA 0.575 5.108 4.550 -0.028 0.000 0.346 230 Y C -1.712 174.240 175.900 0.087 0.000 0.997 230 Y CA -1.716 56.419 58.100 0.058 0.000 1.025 230 Y CB 1.724 40.286 38.460 0.170 0.000 1.263 230 Y HN -0.300 nan 8.280 nan 0.000 0.454 231 V N 5.251 124.695 119.914 -0.785 0.000 2.443 231 V HA 0.252 4.354 4.120 -0.030 0.000 0.293 231 V C -1.121 174.469 176.094 -0.840 0.000 1.021 231 V CA -0.789 61.163 62.300 -0.579 0.000 0.848 231 V CB 1.533 33.187 31.823 -0.281 0.000 0.998 231 V HN 0.810 nan 8.190 nan 0.000 0.424 232 D N 2.913 123.006 120.400 -0.511 0.000 2.210 232 D HA 0.355 4.977 4.640 -0.030 0.000 0.249 232 D C 0.806 177.051 176.300 -0.091 0.000 1.078 232 D CA -0.276 53.594 54.000 -0.216 0.000 0.875 232 D CB 1.356 42.215 40.800 0.099 0.000 1.175 232 D HN 0.549 nan 8.370 nan 0.000 0.440 233 E N 1.768 121.941 120.200 -0.046 0.000 2.476 233 E HA 0.001 4.333 4.350 -0.030 0.000 0.196 233 E C 1.209 177.815 176.600 0.009 0.000 1.029 233 E CA 0.220 56.605 56.400 -0.026 0.000 0.896 233 E CB 0.553 30.236 29.700 -0.028 0.000 1.012 233 E HN 0.613 nan 8.360 nan 0.000 0.475 234 T N -2.196 112.380 114.554 0.036 0.000 3.023 234 T HA 0.047 4.379 4.350 -0.030 0.000 0.249 234 T C 0.684 175.412 174.700 0.048 0.000 1.050 234 T CA 0.191 62.319 62.100 0.047 0.000 1.088 234 T CB 0.167 69.075 68.868 0.066 0.000 0.946 234 T HN -0.058 nan 8.240 nan 0.000 0.480 235 E N 0.151 120.384 120.200 0.056 0.000 2.637 235 E HA -0.131 4.201 4.350 -0.030 0.000 0.265 235 E C -0.211 176.432 176.600 0.071 0.000 1.073 235 E CA 0.369 56.805 56.400 0.060 0.000 0.778 235 E CB -1.513 28.212 29.700 0.041 0.000 1.362 235 E HN 0.625 nan 8.360 nan 0.000 0.413 236 R N -0.186 120.365 120.500 0.086 0.000 2.439 236 R HA 0.388 4.710 4.340 -0.030 0.000 0.310 236 R C 1.138 177.506 176.300 0.112 0.000 0.955 236 R CA -0.613 55.539 56.100 0.087 0.000 0.853 236 R CB 0.718 31.061 30.300 0.073 0.000 1.171 236 R HN 0.067 nan 8.270 nan 0.000 0.449 237 L N 1.800 123.090 121.223 0.111 0.000 2.042 237 L HA -0.137 4.185 4.340 -0.030 0.000 0.210 237 L C 2.179 179.126 176.870 0.128 0.000 1.076 237 L CA 1.906 56.827 54.840 0.135 0.000 0.749 237 L CB -0.252 41.875 42.059 0.113 0.000 0.893 237 L HN 0.928 nan 8.230 nan 0.000 0.432 238 G N -1.501 107.354 108.800 0.090 0.000 2.450 238 G HA2 -0.310 3.632 3.960 -0.030 0.000 0.220 238 G HA3 -0.310 3.632 3.960 -0.030 0.000 0.220 238 G C 1.797 176.760 174.900 0.105 0.000 1.130 238 G CA 1.057 46.204 45.100 0.079 0.000 0.760 238 G HN 0.412 nan 8.290 nan 0.000 0.557 239 S N -0.202 115.570 115.700 0.120 0.000 2.395 239 S HA -0.026 4.426 4.470 -0.030 0.000 0.225 239 S C 2.313 177.044 174.600 0.219 0.000 1.027 239 S CA 1.143 59.429 58.200 0.143 0.000 0.965 239 S CB -0.222 63.057 63.200 0.131 0.000 0.812 239 S HN 0.261 nan 8.310 nan 0.000 0.482 240 L N 1.386 122.762 121.223 0.254 0.000 2.046 240 L HA 0.102 4.424 4.340 -0.030 0.000 0.208 240 L C 2.060 179.119 176.870 0.316 0.000 1.077 240 L CA 1.789 56.854 54.840 0.375 0.000 0.747 240 L CB -0.507 41.737 42.059 0.309 0.000 0.896 240 L HN 0.385 nan 8.230 nan 0.000 0.432 241 L N -1.155 120.219 121.223 0.251 0.000 2.131 241 L HA -0.082 4.240 4.340 -0.030 0.000 0.206 241 L C 2.665 179.709 176.870 0.290 0.000 1.087 241 L CA 0.584 55.602 54.840 0.296 0.000 0.767 241 L CB -0.587 41.631 42.059 0.264 0.000 0.917 241 L HN 0.320 nan 8.230 nan 0.000 0.441 242 Q N -0.061 119.838 119.800 0.164 0.000 2.119 242 Q HA -0.113 4.209 4.340 -0.030 0.000 0.201 242 Q C 2.243 178.232 176.000 -0.017 0.000 0.972 242 Q CA 1.622 57.474 55.803 0.082 0.000 0.847 242 Q CB -0.340 28.430 28.738 0.053 0.000 0.903 242 Q HN 0.571 nan 8.270 nan 0.000 0.433 243 G N 0.324 109.065 108.800 -0.097 0.000 2.421 243 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.216 243 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.216 243 G C 1.272 175.686 174.900 -0.810 0.000 1.171 243 G CA 0.602 45.396 45.100 -0.510 0.000 0.775 243 G HN 0.349 nan 8.290 nan 0.000 0.543 244 F N 1.685 121.239 119.950 -0.660 0.000 2.069 244 F HA -0.025 4.484 4.527 -0.031 0.000 0.298 244 F C 2.523 178.312 175.800 -0.019 0.000 1.113 244 F CA 2.056 59.901 58.000 -0.258 0.000 1.214 244 F CB -0.484 38.483 39.000 -0.055 0.000 0.978 244 F HN 0.126 nan 8.300 nan 0.000 0.474 245 K N -0.283 120.026 120.400 -0.151 0.000 2.113 245 K HA -0.291 4.011 4.320 -0.030 0.000 0.208 245 K C 2.372 178.889 176.600 -0.139 0.000 1.047 245 K CA 1.661 57.888 56.287 -0.101 0.000 0.928 245 K CB -0.181 32.393 32.500 0.123 0.000 0.716 245 K HN 0.120 nan 8.250 nan 0.000 0.446 246 R N 0.316 120.739 120.500 -0.129 0.000 2.062 246 R HA 0.024 4.346 4.340 -0.030 0.000 0.229 246 R C 1.802 178.051 176.300 -0.085 0.000 1.128 246 R CA 1.654 57.694 56.100 -0.100 0.000 0.960 246 R CB -0.642 29.600 30.300 -0.097 0.000 0.855 246 R HN 0.241 nan 8.270 nan 0.000 0.432 247 A N 0.096 122.849 122.820 -0.112 0.000 2.248 247 A HA -0.018 4.284 4.320 -0.030 0.000 0.210 247 A C 1.941 179.585 177.584 0.099 0.000 1.174 247 A CA 0.718 52.713 52.037 -0.070 0.000 0.750 247 A CB -0.576 18.300 19.000 -0.207 0.000 0.780 247 A HN 0.362 nan 8.150 nan 0.000 0.478 248 L N -1.303 119.985 121.223 0.108 0.000 2.291 248 L HA -0.081 4.241 4.340 -0.030 0.000 0.214 248 L C 0.976 177.925 176.870 0.131 0.000 1.120 248 L CA 0.557 55.497 54.840 0.166 0.000 0.799 248 L CB -0.087 41.912 42.059 -0.101 0.000 0.925 248 L HN 0.498 nan 8.230 nan 0.000 0.446 249 Q N 0.000 119.847 119.800 0.078 0.000 2.315 249 Q HA 0.000 4.322 4.340 -0.030 0.000 0.214 249 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 249 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 249 Q HN 0.000 nan 8.270 nan 0.000 0.481