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 2bdz_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPESIDWREK GAVTPVKNQN PcGSCWAFST VATIEGINKI ITGQLISLSE DATA SEQUENCE QELLDcERRS HGcDGGYQTT SLQYVVDNGV HTEREYPYEK KQGRcRAKDK DATA SEQUENCE KGPKVYITGY KYVPANDEIS LIQAIANQPV SVVTDSRGRG FQFYKGGIYE DATA SEQUENCE GPcGTNTDHA VTAVGYGKTY LLLKNSWGPN WGEKGYIRIK RASGRSKGTc DATA SEQUENCE GVYTSSFFPI KG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.941 175.900 0.069 0.000 1.272 1 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 1 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 2 P HA 0.344 nan 4.420 nan 0.000 0.272 2 P C 0.665 178.125 177.300 0.266 0.000 1.240 2 P CA 0.424 63.590 63.100 0.111 0.000 0.791 2 P CB 0.856 32.565 31.700 0.015 0.000 0.978 3 E N 0.391 120.668 120.200 0.129 0.000 2.118 3 E HA -0.064 4.404 4.350 0.196 0.000 0.195 3 E C 1.177 177.900 176.600 0.205 0.000 0.992 3 E CA 1.515 58.021 56.400 0.177 0.000 0.804 3 E CB -0.427 29.312 29.700 0.066 0.000 0.741 3 E HN 0.761 nan 8.360 nan 0.000 0.458 4 S N -2.115 113.573 115.700 -0.020 0.000 2.618 4 S HA 0.756 5.344 4.470 0.196 0.000 0.277 4 S C -0.704 173.557 174.600 -0.565 0.000 1.138 4 S CA -0.497 57.510 58.200 -0.322 0.000 0.844 4 S CB 1.917 65.011 63.200 -0.177 0.000 1.127 4 S HN 0.661 nan 8.310 nan 0.000 0.474 5 I N 0.744 120.807 120.570 -0.844 0.000 2.841 5 I HA 0.521 4.809 4.170 0.196 0.000 0.298 5 I C -2.244 173.562 176.117 -0.517 0.000 1.304 5 I CA -0.244 60.637 61.300 -0.698 0.000 1.019 5 I CB 2.228 39.755 38.000 -0.788 0.000 1.282 5 I HN 0.862 nan 8.210 nan 0.000 0.432 6 D N 5.268 125.403 120.400 -0.443 0.000 2.336 6 D HA 0.199 4.957 4.640 0.196 0.000 0.248 6 D C -0.046 176.118 176.300 -0.227 0.000 1.326 6 D CA -0.276 53.579 54.000 -0.242 0.000 0.973 6 D CB 0.652 41.362 40.800 -0.149 0.000 1.255 6 D HN 0.501 nan 8.370 nan 0.000 0.558 7 W N 2.536 123.816 121.300 -0.034 0.000 2.468 7 W HA -0.054 4.729 4.660 0.205 0.000 0.262 7 W C 2.147 178.669 176.519 0.005 0.000 1.241 7 W CA 0.163 57.504 57.345 -0.007 0.000 1.232 7 W CB 0.202 29.671 29.460 0.016 0.000 1.124 7 W HN 0.300 nan 8.180 nan 0.000 0.597 8 R N 0.150 120.754 120.500 0.174 0.000 2.073 8 R HA -0.156 4.302 4.340 0.196 0.000 0.234 8 R C 2.279 178.613 176.300 0.056 0.000 1.134 8 R CA 1.980 58.142 56.100 0.104 0.000 0.952 8 R CB -1.097 29.209 30.300 0.010 0.000 0.850 8 R HN 0.268 nan 8.270 nan 0.000 0.433 9 E N 1.492 121.689 120.200 -0.006 0.000 2.208 9 E HA -0.095 4.373 4.350 0.196 0.000 0.193 9 E C 1.419 178.008 176.600 -0.018 0.000 0.988 9 E CA 0.924 57.309 56.400 -0.027 0.000 0.828 9 E CB -0.394 29.268 29.700 -0.064 0.000 0.763 9 E HN 0.460 nan 8.360 nan 0.000 0.478 10 K N -0.077 120.310 120.400 -0.022 0.000 2.525 10 K HA 0.221 4.659 4.320 0.196 0.000 0.192 10 K C 1.373 178.059 176.600 0.143 0.000 1.029 10 K CA 0.459 56.754 56.287 0.012 0.000 1.029 10 K CB 0.067 32.486 32.500 -0.134 0.000 0.814 10 K HN 0.488 nan 8.250 nan 0.000 0.503 11 G N 0.671 109.554 108.800 0.138 0.000 2.141 11 G HA2 -0.297 3.781 3.960 0.196 0.000 0.242 11 G HA3 -0.297 3.781 3.960 0.196 0.000 0.242 11 G C 0.496 175.486 174.900 0.150 0.000 0.982 11 G CA 0.160 45.335 45.100 0.125 0.000 0.662 11 G HN 0.389 nan 8.290 nan 0.000 0.527 12 A N -0.575 122.378 122.820 0.223 0.000 2.545 12 A HA 0.722 5.159 4.320 0.196 0.000 0.277 12 A C 0.432 178.085 177.584 0.114 0.000 1.301 12 A CA 0.646 52.775 52.037 0.153 0.000 0.935 12 A CB 0.634 19.710 19.000 0.126 0.000 1.093 12 A HN 1.058 nan 8.150 nan 0.000 0.519 13 V N 1.080 121.078 119.914 0.140 0.000 2.638 13 V HA 0.410 4.648 4.120 0.196 0.000 0.306 13 V C 0.452 176.615 176.094 0.116 0.000 1.052 13 V CA -0.339 62.043 62.300 0.135 0.000 0.885 13 V CB 1.684 33.632 31.823 0.209 0.000 0.999 13 V HN 0.506 nan 8.190 nan 0.000 0.424 14 T N 3.203 117.808 114.554 0.086 0.000 2.788 14 T HA 0.510 4.978 4.350 0.196 0.000 0.287 14 T C -2.387 172.369 174.700 0.094 0.000 1.007 14 T CA -1.534 60.608 62.100 0.071 0.000 1.005 14 T CB 0.870 69.759 68.868 0.036 0.000 1.012 14 T HN 0.450 nan 8.240 nan 0.000 0.530 15 P HA 0.152 nan 4.420 nan 0.000 0.269 15 P C -0.443 176.897 177.300 0.067 0.000 1.211 15 P CA -0.495 62.659 63.100 0.091 0.000 0.781 15 P CB 0.172 31.914 31.700 0.069 0.000 0.877 16 V N 2.451 122.400 119.914 0.060 0.000 2.637 16 V HA 0.056 4.293 4.120 0.196 0.000 0.296 16 V C 0.808 176.904 176.094 0.003 0.000 1.046 16 V CA 0.437 62.728 62.300 -0.014 0.000 1.066 16 V CB -0.036 31.756 31.823 -0.052 0.000 0.968 16 V HN 0.460 nan 8.190 nan 0.000 0.483 17 K N 3.208 123.603 120.400 -0.008 0.000 2.185 17 K HA 0.465 4.902 4.320 0.196 0.000 0.240 17 K C -0.467 176.080 176.600 -0.088 0.000 0.983 17 K CA -0.938 55.363 56.287 0.023 0.000 0.873 17 K CB 1.077 33.691 32.500 0.189 0.000 1.118 17 K HN 0.519 nan 8.250 nan 0.000 0.441 18 N N 1.897 120.536 118.700 -0.102 0.000 2.442 18 N HA 0.024 4.882 4.740 0.196 0.000 0.274 18 N C 0.160 175.474 175.510 -0.327 0.000 1.002 18 N CA -0.257 52.688 53.050 -0.175 0.000 0.910 18 N CB 1.472 39.938 38.487 -0.035 0.000 1.244 18 N HN 0.651 nan 8.380 nan 0.000 0.492 19 Q N 1.556 120.986 119.800 -0.616 0.000 2.378 19 Q HA 0.091 4.549 4.340 0.196 0.000 0.205 19 Q C -0.316 175.683 176.000 -0.000 0.000 0.954 19 Q CA 0.379 55.821 55.803 -0.602 0.000 0.901 19 Q CB 0.022 28.237 28.738 -0.871 0.000 0.981 19 Q HN 0.320 nan 8.270 nan 0.000 0.483 20 N N 2.982 121.652 118.700 -0.049 0.000 2.454 20 N HA 0.022 4.880 4.740 0.196 0.000 0.254 20 N C -1.826 173.710 175.510 0.042 0.000 1.228 20 N CA -1.033 51.993 53.050 -0.041 0.000 0.900 20 N CB 0.843 39.252 38.487 -0.130 0.000 1.089 20 N HN 0.208 nan 8.380 nan 0.000 0.449 21 P HA 0.080 nan 4.420 nan 0.000 0.257 21 P C 0.280 177.571 177.300 -0.015 0.000 1.281 21 P CA -0.065 63.010 63.100 -0.041 0.000 0.826 21 P CB -0.078 31.596 31.700 -0.042 0.000 1.237 22 c N 1.166 119.796 118.600 0.050 0.000 2.576 22 c HA 0.596 5.283 4.570 0.196 0.000 0.401 22 c C 1.668 175.815 174.090 0.096 0.000 1.314 22 c CA -0.193 56.188 56.329 0.085 0.000 1.855 22 c CB -1.107 41.482 42.510 0.132 0.000 2.537 22 c HN 0.373 nan 8.230 nan 0.000 0.578 23 G N 4.822 113.678 108.800 0.094 0.000 3.284 23 G HA2 0.234 4.312 3.960 0.196 0.000 0.251 23 G HA3 0.234 4.312 3.960 0.196 0.000 0.251 23 G C 0.781 175.803 174.900 0.203 0.000 0.913 23 G CA 0.346 45.519 45.100 0.121 0.000 1.947 23 G HN 1.167 nan 8.290 nan 0.000 0.635 24 S N -0.944 114.844 115.700 0.146 0.000 2.506 24 S HA 0.021 4.609 4.470 0.196 0.000 0.245 24 S C 1.956 176.448 174.600 -0.180 0.000 1.088 24 S CA -0.026 58.157 58.200 -0.028 0.000 1.099 24 S CB -0.825 62.360 63.200 -0.025 0.000 0.805 24 S HN 0.688 nan 8.310 nan 0.000 0.461 25 C N 0.609 119.930 119.300 0.035 0.000 2.413 25 C HA -0.064 4.513 4.460 0.196 0.000 0.277 25 C C 2.701 177.667 174.990 -0.041 0.000 1.265 25 C CA 0.496 59.519 59.018 0.009 0.000 1.752 25 C CB -1.986 25.791 27.740 0.060 0.000 1.998 25 C HN 0.901 nan 8.230 nan 0.000 0.489 26 W N 2.610 123.909 121.300 -0.001 0.000 2.321 26 W HA -0.111 4.477 4.660 -0.120 0.000 0.306 26 W C 2.181 178.664 176.519 -0.059 0.000 1.217 26 W CA 1.707 59.017 57.345 -0.059 0.000 1.257 26 W CB -1.584 27.809 29.460 -0.112 0.000 1.145 26 W HN 0.494 nan 8.180 nan 0.000 0.509 27 A N 0.441 122.708 122.820 -0.922 0.000 1.930 27 A HA -0.004 4.433 4.320 0.196 0.000 0.215 27 A C 1.866 179.128 177.584 -0.537 0.000 1.176 27 A CA 1.143 52.636 52.037 -0.908 0.000 0.632 27 A CB -1.271 16.870 19.000 -1.432 0.000 0.819 27 A HN 0.187 nan 8.150 nan 0.000 0.445 28 F N 0.079 119.757 119.950 -0.454 0.000 2.146 28 F HA -0.125 4.502 4.527 0.167 0.000 0.298 28 F C 2.967 178.627 175.800 -0.234 0.000 1.096 28 F CA 1.574 59.380 58.000 -0.324 0.000 1.275 28 F CB -0.524 38.287 39.000 -0.315 0.000 1.008 28 F HN 0.256 nan 8.300 nan 0.000 0.480 29 S N -0.655 115.025 115.700 -0.034 0.000 2.353 29 S HA -0.203 4.385 4.470 0.196 0.000 0.222 29 S C 2.205 176.783 174.600 -0.037 0.000 1.035 29 S CA 2.183 60.358 58.200 -0.041 0.000 1.025 29 S CB -0.630 62.550 63.200 -0.032 0.000 0.902 29 S HN 0.374 nan 8.310 nan 0.000 0.440 30 T N 1.692 116.214 114.554 -0.052 0.000 2.684 30 T HA -0.073 4.395 4.350 0.196 0.000 0.267 30 T C 1.847 176.495 174.700 -0.087 0.000 1.036 30 T CA 1.596 63.663 62.100 -0.055 0.000 1.148 30 T CB -0.577 68.261 68.868 -0.049 0.000 0.863 30 T HN 0.259 nan 8.240 nan 0.000 0.436 31 V N 1.622 121.440 119.914 -0.160 0.000 2.343 31 V HA -0.187 4.050 4.120 0.196 0.000 0.247 31 V C 2.835 178.858 176.094 -0.118 0.000 1.051 31 V CA 1.715 63.909 62.300 -0.177 0.000 1.036 31 V CB -1.157 30.484 31.823 -0.303 0.000 0.654 31 V HN 0.539 nan 8.190 nan 0.000 0.451 32 A N 0.644 123.406 122.820 -0.096 0.000 1.933 32 A HA -0.242 4.196 4.320 0.196 0.000 0.218 32 A C 2.527 180.090 177.584 -0.035 0.000 1.175 32 A CA 2.559 54.566 52.037 -0.051 0.000 0.628 32 A CB -1.003 17.982 19.000 -0.026 0.000 0.814 32 A HN 0.652 nan 8.150 nan 0.000 0.444 33 T N -1.382 113.158 114.554 -0.023 0.000 2.788 33 T HA -0.118 4.349 4.350 0.196 0.000 0.268 33 T C 1.764 176.451 174.700 -0.021 0.000 1.044 33 T CA 1.434 63.530 62.100 -0.007 0.000 1.139 33 T CB -0.478 68.420 68.868 0.051 0.000 0.867 33 T HN 0.241 nan 8.240 nan 0.000 0.454 34 I N 1.906 122.460 120.570 -0.026 0.000 2.226 34 I HA -0.087 4.201 4.170 0.196 0.000 0.245 34 I C 2.608 178.702 176.117 -0.039 0.000 1.100 34 I CA 1.389 62.673 61.300 -0.027 0.000 1.374 34 I CB -1.376 36.600 38.000 -0.039 0.000 1.057 34 I HN 0.432 nan 8.210 nan 0.000 0.413 35 E N 0.991 121.162 120.200 -0.048 0.000 2.118 35 E HA -0.178 4.290 4.350 0.196 0.000 0.195 35 E C 2.320 178.891 176.600 -0.047 0.000 0.992 35 E CA 1.307 57.683 56.400 -0.040 0.000 0.804 35 E CB -0.323 29.355 29.700 -0.035 0.000 0.741 35 E HN 0.610 nan 8.360 nan 0.000 0.458 36 G N 1.129 109.883 108.800 -0.077 0.000 2.404 36 G HA2 -0.229 3.848 3.960 0.196 0.000 0.214 36 G HA3 -0.229 3.848 3.960 0.196 0.000 0.214 36 G C 1.559 176.344 174.900 -0.192 0.000 1.189 36 G CA 0.355 45.363 45.100 -0.154 0.000 0.789 36 G HN 0.144 nan 8.290 nan 0.000 0.533 37 I N 1.405 121.890 120.570 -0.141 0.000 2.394 37 I HA -0.082 4.206 4.170 0.196 0.000 0.251 37 I C 2.227 178.311 176.117 -0.056 0.000 1.136 37 I CA 1.030 62.266 61.300 -0.106 0.000 1.425 37 I CB -0.333 37.649 38.000 -0.030 0.000 1.079 37 I HN 0.170 nan 8.210 nan 0.000 0.425 38 N N 0.633 119.312 118.700 -0.035 0.000 2.166 38 N HA -0.264 4.594 4.740 0.196 0.000 0.186 38 N C 1.884 177.389 175.510 -0.009 0.000 1.019 38 N CA 1.565 54.608 53.050 -0.010 0.000 0.856 38 N CB -0.155 38.328 38.487 -0.006 0.000 0.993 38 N HN 0.200 nan 8.380 nan 0.000 0.426 39 K N 0.654 121.041 120.400 -0.021 0.000 2.001 39 K HA 0.086 4.524 4.320 0.196 0.000 0.208 39 K C 1.917 178.519 176.600 0.003 0.000 1.048 39 K CA 1.194 57.481 56.287 0.001 0.000 0.932 39 K CB -0.606 31.901 32.500 0.013 0.000 0.715 39 K HN 0.264 nan 8.250 nan 0.000 0.437 40 I N 0.687 121.230 120.570 -0.046 0.000 2.208 40 I HA -0.282 4.006 4.170 0.196 0.000 0.245 40 I C 1.885 178.004 176.117 0.004 0.000 1.097 40 I CA 0.943 62.223 61.300 -0.033 0.000 1.363 40 I CB -0.225 37.674 38.000 -0.167 0.000 1.051 40 I HN 0.170 nan 8.210 nan 0.000 0.413 41 I N 0.083 120.650 120.570 -0.005 0.000 2.339 41 I HA -0.142 4.146 4.170 0.196 0.000 0.245 41 I C 2.623 178.753 176.117 0.023 0.000 1.096 41 I CA 2.051 63.360 61.300 0.014 0.000 1.408 41 I CB -1.516 36.494 38.000 0.017 0.000 1.092 41 I HN 0.372 nan 8.210 nan 0.000 0.423 42 T N -2.684 111.883 114.554 0.022 0.000 3.015 42 T HA 0.316 4.784 4.350 0.196 0.000 0.250 42 T C 1.598 176.315 174.700 0.029 0.000 1.057 42 T CA 0.810 62.926 62.100 0.026 0.000 1.066 42 T CB 0.700 69.585 68.868 0.028 0.000 0.959 42 T HN 0.438 nan 8.240 nan 0.000 0.488 43 G N 1.049 109.867 108.800 0.031 0.000 2.195 43 G HA2 -0.258 3.819 3.960 0.196 0.000 0.246 43 G HA3 -0.258 3.819 3.960 0.196 0.000 0.246 43 G C -0.053 174.868 174.900 0.034 0.000 0.984 43 G CA 0.199 45.320 45.100 0.036 0.000 0.633 43 G HN 0.862 nan 8.290 nan 0.000 0.525 44 Q N 0.370 120.187 119.800 0.029 0.000 2.314 44 Q HA 0.598 5.055 4.340 0.196 0.000 0.257 44 Q C -0.638 175.377 176.000 0.025 0.000 0.975 44 Q CA -0.787 55.032 55.803 0.027 0.000 0.933 44 Q CB 0.705 29.459 28.738 0.026 0.000 1.195 44 Q HN 0.359 nan 8.270 nan 0.000 0.426 45 L N 6.633 127.874 121.223 0.029 0.000 2.255 45 L HA 0.558 5.015 4.340 0.196 0.000 0.289 45 L C -1.237 175.648 176.870 0.025 0.000 1.046 45 L CA -0.044 54.813 54.840 0.029 0.000 0.816 45 L CB 1.064 43.148 42.059 0.041 0.000 1.197 45 L HN 0.740 nan 8.230 nan 0.000 0.427 46 I N 2.656 123.236 120.570 0.017 0.000 2.802 46 I HA 0.370 4.657 4.170 0.196 0.000 0.298 46 I C -0.509 175.609 176.117 0.003 0.000 1.176 46 I CA -0.310 60.998 61.300 0.015 0.000 1.025 46 I CB 2.418 40.429 38.000 0.017 0.000 1.243 46 I HN 0.464 nan 8.210 nan 0.000 0.424 47 S N 6.417 122.118 115.700 0.003 0.000 2.481 47 S HA 0.490 5.077 4.470 0.196 0.000 0.276 47 S C -0.178 174.405 174.600 -0.029 0.000 1.247 47 S CA -0.363 57.827 58.200 -0.016 0.000 1.053 47 S CB 0.194 63.390 63.200 -0.008 0.000 0.925 47 S HN 0.301 nan 8.310 nan 0.000 0.491 48 L N 1.834 123.019 121.223 -0.064 0.000 2.397 48 L HA 0.549 5.006 4.340 0.196 0.000 0.266 48 L C 0.646 177.436 176.870 -0.133 0.000 1.040 48 L CA -0.723 54.071 54.840 -0.076 0.000 0.800 48 L CB 1.028 43.035 42.059 -0.087 0.000 1.324 48 L HN 0.462 nan 8.230 nan 0.000 0.469 49 S N -0.636 114.983 115.700 -0.135 0.000 2.404 49 S HA 0.178 4.766 4.470 0.196 0.000 0.309 49 S C 0.476 174.863 174.600 -0.356 0.000 1.076 49 S CA -0.543 57.535 58.200 -0.204 0.000 1.095 49 S CB 0.641 63.762 63.200 -0.132 0.000 0.972 49 S HN 0.577 nan 8.310 nan 0.000 0.484 50 E N 2.903 122.812 120.200 -0.485 0.000 2.150 50 E HA -0.112 4.356 4.350 0.196 0.000 0.193 50 E C 1.845 178.163 176.600 -0.470 0.000 0.985 50 E CA 0.822 56.833 56.400 -0.649 0.000 0.814 50 E CB -0.060 28.917 29.700 -1.205 0.000 0.752 50 E HN 0.697 nan 8.360 nan 0.000 0.466 51 Q N 0.903 120.502 119.800 -0.336 0.000 2.181 51 Q HA -0.223 4.235 4.340 0.196 0.000 0.205 51 Q C 1.907 177.471 176.000 -0.727 0.000 0.980 51 Q CA 1.849 57.435 55.803 -0.362 0.000 0.862 51 Q CB -0.057 28.545 28.738 -0.227 0.000 0.905 51 Q HN 0.417 nan 8.270 nan 0.000 0.429 52 E N -0.558 119.048 120.200 -0.990 0.000 2.031 52 E HA -0.192 4.276 4.350 0.196 0.000 0.193 52 E C 1.849 178.155 176.600 -0.491 0.000 0.994 52 E CA 1.362 57.254 56.400 -0.846 0.000 0.800 52 E CB -0.236 29.208 29.700 -0.427 0.000 0.752 52 E HN 0.451 nan 8.360 nan 0.000 0.447 53 L N 0.571 121.492 121.223 -0.503 0.000 2.012 53 L HA -0.206 4.252 4.340 0.196 0.000 0.210 53 L C 2.811 179.550 176.870 -0.219 0.000 1.073 53 L CA 0.808 55.350 54.840 -0.497 0.000 0.748 53 L CB -0.704 41.102 42.059 -0.422 0.000 0.891 53 L HN 0.327 nan 8.230 nan 0.000 0.431 54 L N 0.174 121.240 121.223 -0.261 0.000 2.042 54 L HA -0.231 4.227 4.340 0.196 0.000 0.210 54 L C 1.935 178.817 176.870 0.019 0.000 1.076 54 L CA 2.005 56.815 54.840 -0.051 0.000 0.749 54 L CB -0.695 41.301 42.059 -0.104 0.000 0.893 54 L HN 0.186 nan 8.230 nan 0.000 0.432 55 D N -1.562 118.796 120.400 -0.069 0.000 2.194 55 D HA -0.046 4.711 4.640 0.196 0.000 0.204 55 D C 1.972 178.285 176.300 0.021 0.000 0.964 55 D CA 1.412 55.418 54.000 0.010 0.000 0.846 55 D CB -0.068 40.781 40.800 0.083 0.000 0.962 55 D HN 0.461 nan 8.370 nan 0.000 0.490 56 c N -0.008 118.559 118.600 -0.056 0.000 3.097 56 c HA 0.190 4.878 4.570 0.196 0.000 0.335 56 c C 0.904 174.951 174.090 -0.071 0.000 1.283 56 c CA -0.617 55.703 56.329 -0.014 0.000 1.778 56 c CB 0.782 43.327 42.510 0.057 0.000 2.365 56 c HN 0.097 nan 8.230 nan 0.000 0.627 57 E N 2.200 122.267 120.200 -0.222 0.000 2.028 57 E HA 0.236 4.703 4.350 0.196 0.000 0.266 57 E C 0.089 176.642 176.600 -0.078 0.000 0.962 57 E CA 0.069 56.384 56.400 -0.142 0.000 0.784 57 E CB 0.192 29.753 29.700 -0.232 0.000 1.114 57 E HN 0.519 nan 8.360 nan 0.000 0.414 58 R N 2.813 123.282 120.500 -0.052 0.000 2.546 58 R HA 0.254 4.711 4.340 0.196 0.000 0.320 58 R C 1.447 177.683 176.300 -0.107 0.000 1.021 58 R CA -0.153 55.905 56.100 -0.071 0.000 1.088 58 R CB 0.657 30.954 30.300 -0.005 0.000 1.278 58 R HN 0.223 nan 8.270 nan 0.000 0.557 59 R N 0.208 120.623 120.500 -0.141 0.000 2.119 59 R HA 0.103 4.560 4.340 0.196 0.000 0.222 59 R C 0.599 176.689 176.300 -0.349 0.000 1.088 59 R CA 0.526 56.529 56.100 -0.161 0.000 0.984 59 R CB 0.139 30.363 30.300 -0.126 0.000 0.884 59 R HN -0.018 nan 8.270 nan 0.000 0.447 60 S N 0.486 115.869 115.700 -0.528 0.000 2.589 60 S HA 0.045 4.633 4.470 0.196 0.000 0.265 60 S C 0.319 174.397 174.600 -0.870 0.000 1.342 60 S CA -0.236 57.330 58.200 -1.056 0.000 1.005 60 S CB 0.432 62.552 63.200 -1.799 0.000 0.909 60 S HN 0.343 nan 8.310 nan 0.000 0.555 61 H N 1.030 119.851 119.070 -0.415 0.000 2.490 61 H HA 0.300 4.980 4.556 0.207 0.000 0.285 61 H C 1.446 176.763 175.328 -0.018 0.000 1.127 61 H CA 0.288 56.241 56.048 -0.159 0.000 0.993 61 H CB -0.583 29.094 29.762 -0.141 0.000 1.653 61 H HN 0.887 nan 8.280 nan 0.000 0.557 62 G N 0.721 109.611 108.800 0.150 0.000 2.629 62 G HA2 -0.413 3.665 3.960 0.196 0.000 0.313 62 G HA3 -0.413 3.665 3.960 0.196 0.000 0.313 62 G C 1.369 176.505 174.900 0.393 0.000 1.217 62 G CA 0.590 45.892 45.100 0.336 0.000 0.994 62 G HN 0.519 nan 8.290 nan 0.000 0.549 63 c N 1.105 119.842 118.600 0.227 0.000 2.539 63 c HA 0.262 4.950 4.570 0.196 0.000 0.271 63 c C 1.647 175.834 174.090 0.161 0.000 1.412 63 c CA 0.837 57.278 56.329 0.188 0.000 1.729 63 c CB -0.930 41.643 42.510 0.104 0.000 1.739 63 c HN 0.536 nan 8.230 nan 0.000 0.570 64 D N 0.403 120.897 120.400 0.156 0.000 2.342 64 D HA 0.319 5.077 4.640 0.196 0.000 0.221 64 D C 1.121 177.484 176.300 0.104 0.000 1.101 64 D CA 0.896 54.956 54.000 0.101 0.000 0.837 64 D CB 0.364 41.198 40.800 0.056 0.000 0.938 64 D HN 0.560 nan 8.370 nan 0.000 0.508 65 G N -0.871 108.035 108.800 0.175 0.000 2.541 65 G HA2 0.323 4.400 3.960 0.196 0.000 0.686 65 G HA3 0.323 4.400 3.960 0.196 0.000 0.686 65 G C -0.057 174.559 174.900 -0.472 0.000 1.286 65 G CA -0.589 44.556 45.100 0.075 0.000 0.894 65 G HN 0.508 nan 8.290 nan 0.000 0.575 66 G N -1.655 106.634 108.800 -0.852 0.000 2.500 66 G HA2 0.765 4.842 3.960 0.196 0.000 0.299 66 G HA3 0.765 4.842 3.960 0.196 0.000 0.299 66 G C -1.896 172.300 174.900 -1.173 0.000 1.242 66 G CA -0.176 43.920 45.100 -1.672 0.000 0.859 66 G HN 1.317 nan 8.290 nan 0.000 0.481 67 Y N -0.025 119.963 120.300 -0.519 0.000 2.512 67 Y HA 0.505 5.168 4.550 0.189 0.000 0.348 67 Y C 1.500 177.287 175.900 -0.187 0.000 0.990 67 Y CA -0.786 57.152 58.100 -0.270 0.000 1.033 67 Y CB 2.277 40.551 38.460 -0.310 0.000 1.259 67 Y HN 0.539 nan 8.280 nan 0.000 0.461 68 Q N 0.288 120.063 119.800 -0.043 0.000 2.046 68 Q HA -0.130 4.327 4.340 0.196 0.000 0.200 68 Q C 1.888 177.599 176.000 -0.482 0.000 0.975 68 Q CA 2.388 58.064 55.803 -0.213 0.000 0.836 68 Q CB -0.057 28.527 28.738 -0.257 0.000 0.896 68 Q HN 0.981 nan 8.270 nan 0.000 0.428 69 T N -1.441 112.747 114.554 -0.609 0.000 2.777 69 T HA -0.151 4.317 4.350 0.196 0.000 0.266 69 T C 2.150 176.588 174.700 -0.436 0.000 1.040 69 T CA 1.657 63.337 62.100 -0.699 0.000 1.141 69 T CB -0.920 67.691 68.868 -0.427 0.000 0.868 69 T HN 0.435 nan 8.240 nan 0.000 0.444 70 T N 1.224 115.633 114.554 -0.242 0.000 2.867 70 T HA -0.111 4.357 4.350 0.196 0.000 0.268 70 T C 2.341 176.995 174.700 -0.076 0.000 1.057 70 T CA 1.568 63.586 62.100 -0.137 0.000 1.136 70 T CB -0.892 67.905 68.868 -0.118 0.000 0.874 70 T HN 0.621 nan 8.240 nan 0.000 0.466 71 S N 1.539 117.195 115.700 -0.072 0.000 2.414 71 S HA 0.156 4.744 4.470 0.196 0.000 0.227 71 S C 2.070 176.661 174.600 -0.014 0.000 1.022 71 S CA 0.348 58.585 58.200 0.062 0.000 0.958 71 S CB -0.820 62.545 63.200 0.275 0.000 0.797 71 S HN 0.459 nan 8.310 nan 0.000 0.493 72 L N 0.948 122.034 121.223 -0.228 0.000 2.056 72 L HA -0.053 4.405 4.340 0.196 0.000 0.207 72 L C 3.093 179.860 176.870 -0.171 0.000 1.078 72 L CA 1.466 56.126 54.840 -0.300 0.000 0.749 72 L CB -0.566 41.073 42.059 -0.699 0.000 0.901 72 L HN 0.327 nan 8.230 nan 0.000 0.433 73 Q N -0.541 119.145 119.800 -0.191 0.000 2.135 73 Q HA -0.286 4.172 4.340 0.196 0.000 0.204 73 Q C 2.047 178.081 176.000 0.056 0.000 0.981 73 Q CA 1.841 57.669 55.803 0.042 0.000 0.856 73 Q CB -0.540 28.238 28.738 0.067 0.000 0.902 73 Q HN 0.515 nan 8.270 nan 0.000 0.425 74 Y N -0.683 119.594 120.300 -0.039 0.000 2.165 74 Y HA -0.241 4.432 4.550 0.204 0.000 0.286 74 Y C 1.816 177.703 175.900 -0.022 0.000 1.155 74 Y CA 1.908 59.997 58.100 -0.019 0.000 1.164 74 Y CB -0.088 38.366 38.460 -0.010 0.000 0.978 74 Y HN 0.029 nan 8.280 nan 0.000 0.513 75 V N -1.152 118.826 119.914 0.106 0.000 2.548 75 V HA -0.261 3.977 4.120 0.196 0.000 0.249 75 V C 2.270 178.353 176.094 -0.018 0.000 1.055 75 V CA 1.437 63.742 62.300 0.008 0.000 1.065 75 V CB -0.724 31.116 31.823 0.028 0.000 0.681 75 V HN 0.341 nan 8.190 nan 0.000 0.462 76 V N 0.422 120.356 119.914 0.034 0.000 2.295 76 V HA -0.254 3.984 4.120 0.196 0.000 0.246 76 V C 2.245 178.366 176.094 0.044 0.000 1.049 76 V CA 2.258 64.602 62.300 0.073 0.000 1.024 76 V CB -0.658 31.229 31.823 0.106 0.000 0.648 76 V HN 0.539 nan 8.190 nan 0.000 0.447 77 D N -0.151 120.223 120.400 -0.044 0.000 2.162 77 D HA -0.052 4.706 4.640 0.196 0.000 0.203 77 D C 1.707 177.941 176.300 -0.109 0.000 0.967 77 D CA 1.072 55.023 54.000 -0.082 0.000 0.840 77 D CB -0.133 40.590 40.800 -0.127 0.000 0.972 77 D HN 0.464 nan 8.370 nan 0.000 0.482 78 N N -0.637 117.903 118.700 -0.266 0.000 2.168 78 N HA 0.181 5.039 4.740 0.196 0.000 0.216 78 N C 1.061 176.365 175.510 -0.343 0.000 1.259 78 N CA 0.616 53.484 53.050 -0.302 0.000 0.902 78 N CB 2.184 40.243 38.487 -0.714 0.000 1.079 78 N HN 0.126 nan 8.380 nan 0.000 0.507 79 G N 1.417 109.939 108.800 -0.463 0.000 2.749 79 G HA2 -0.214 3.863 3.960 0.196 0.000 0.242 79 G HA3 -0.214 3.863 3.960 0.196 0.000 0.242 79 G C -0.756 173.870 174.900 -0.457 0.000 1.364 79 G CA -0.023 44.553 45.100 -0.873 0.000 0.888 79 G HN 0.313 nan 8.290 nan 0.000 0.566 80 V N 0.880 120.538 119.914 -0.427 0.000 2.888 80 V HA 0.662 4.900 4.120 0.196 0.000 0.309 80 V C 0.217 176.177 176.094 -0.224 0.000 1.114 80 V CA -0.909 61.271 62.300 -0.200 0.000 0.940 80 V CB 1.767 33.535 31.823 -0.092 0.000 1.021 80 V HN 1.062 nan 8.190 nan 0.000 0.426 81 H N 2.291 121.353 119.070 -0.013 0.000 2.597 81 H HA 0.343 5.016 4.556 0.194 0.000 0.370 81 H C 0.397 175.728 175.328 0.004 0.000 1.281 81 H CA 0.636 56.700 56.048 0.027 0.000 1.422 81 H CB 1.484 31.332 29.762 0.143 0.000 1.524 81 H HN 0.884 nan 8.280 nan 0.000 0.607 82 T N -2.038 112.627 114.554 0.186 0.000 2.860 82 T HA 0.001 4.469 4.350 0.196 0.000 0.299 82 T C 1.287 176.038 174.700 0.086 0.000 1.045 82 T CA -0.600 61.554 62.100 0.090 0.000 1.071 82 T CB 1.112 70.025 68.868 0.076 0.000 0.985 82 T HN 0.688 nan 8.240 nan 0.000 0.537 83 E N 0.290 120.510 120.200 0.034 0.000 2.110 83 E HA -0.171 4.296 4.350 0.196 0.000 0.193 83 E C 2.523 179.160 176.600 0.061 0.000 0.988 83 E CA 0.623 57.040 56.400 0.028 0.000 0.804 83 E CB 0.045 29.739 29.700 -0.009 0.000 0.745 83 E HN 0.512 nan 8.360 nan 0.000 0.458 84 R N 0.191 120.721 120.500 0.051 0.000 2.096 84 R HA -0.138 4.320 4.340 0.196 0.000 0.235 84 R C 2.109 178.434 176.300 0.043 0.000 1.127 84 R CA 1.825 57.952 56.100 0.045 0.000 0.968 84 R CB -0.594 29.727 30.300 0.035 0.000 0.861 84 R HN 0.351 nan 8.270 nan 0.000 0.440 85 E N -1.272 118.959 120.200 0.051 0.000 2.072 85 E HA -0.056 4.412 4.350 0.196 0.000 0.191 85 E C 0.170 176.784 176.600 0.024 0.000 0.985 85 E CA 1.278 57.684 56.400 0.010 0.000 0.801 85 E CB -0.020 29.686 29.700 0.011 0.000 0.750 85 E HN 0.672 nan 8.360 nan 0.000 0.452 86 Y N 0.998 121.272 120.300 -0.044 0.000 2.592 86 Y HA 0.327 5.006 4.550 0.216 0.000 0.354 86 Y C -2.476 173.420 175.900 -0.006 0.000 1.063 86 Y CA -3.147 54.928 58.100 -0.041 0.000 1.205 86 Y CB 1.152 39.594 38.460 -0.030 0.000 1.106 86 Y HN 0.051 nan 8.280 nan 0.000 0.649 87 P HA -0.033 nan 4.420 nan 0.000 0.274 87 P C -0.935 176.479 177.300 0.191 0.000 1.237 87 P CA 0.035 63.232 63.100 0.162 0.000 0.793 87 P CB 1.165 32.931 31.700 0.111 0.000 0.977 88 Y N 1.133 121.445 120.300 0.020 0.000 2.511 88 Y HA 0.016 4.682 4.550 0.194 0.000 0.332 88 Y C 1.361 177.283 175.900 0.037 0.000 1.177 88 Y CA 0.647 58.753 58.100 0.011 0.000 1.422 88 Y CB 0.446 38.928 38.460 0.038 0.000 1.271 88 Y HN 0.453 nan 8.280 nan 0.000 0.550 89 E N 2.846 122.780 120.200 -0.443 0.000 2.562 89 E HA 0.103 4.571 4.350 0.196 0.000 0.214 89 E C 0.035 176.361 176.600 -0.457 0.000 0.979 89 E CA 0.087 56.297 56.400 -0.318 0.000 1.002 89 E CB 0.330 29.939 29.700 -0.150 0.000 1.048 89 E HN 0.732 nan 8.360 nan 0.000 0.488 90 K N 0.617 120.424 120.400 -0.988 0.000 3.446 90 K HA -0.233 4.205 4.320 0.196 0.000 0.312 90 K C -0.487 175.942 176.600 -0.284 0.000 1.329 90 K CA 1.323 57.249 56.287 -0.601 0.000 0.935 90 K CB -1.500 30.871 32.500 -0.215 0.000 1.281 90 K HN 0.224 nan 8.250 nan 0.000 0.457 91 K N -0.358 119.878 120.400 -0.272 0.000 2.562 91 K HA 0.309 4.747 4.320 0.196 0.000 0.267 91 K C -1.171 175.377 176.600 -0.087 0.000 0.938 91 K CA -1.175 55.041 56.287 -0.117 0.000 0.840 91 K CB 1.694 34.147 32.500 -0.079 0.000 1.390 91 K HN 0.038 nan 8.250 nan 0.000 0.428 92 Q N 0.971 120.758 119.800 -0.021 0.000 2.332 92 Q HA 0.413 4.871 4.340 0.196 0.000 0.263 92 Q C -0.529 175.477 176.000 0.010 0.000 0.979 92 Q CA 0.229 56.037 55.803 0.009 0.000 0.885 92 Q CB 0.836 29.601 28.738 0.045 0.000 1.218 92 Q HN 0.790 nan 8.270 nan 0.000 0.405 93 G N 2.707 111.523 108.800 0.027 0.000 3.022 93 G HA2 0.325 4.403 3.960 0.196 0.000 0.284 93 G HA3 0.325 4.403 3.960 0.196 0.000 0.284 93 G C -1.442 173.493 174.900 0.059 0.000 1.375 93 G CA -1.067 44.055 45.100 0.036 0.000 0.902 93 G HN 0.755 nan 8.290 nan 0.000 0.538 94 R N -0.863 119.669 120.500 0.054 0.000 2.585 94 R HA 0.142 4.600 4.340 0.196 0.000 0.275 94 R C 0.258 176.622 176.300 0.106 0.000 1.018 94 R CA -0.255 55.881 56.100 0.061 0.000 1.072 94 R CB -0.032 30.290 30.300 0.035 0.000 0.953 94 R HN 0.479 nan 8.270 nan 0.000 0.419 95 c N 5.881 124.551 118.600 0.117 0.000 2.662 95 c HA 0.137 4.825 4.570 0.196 0.000 0.402 95 c C 0.862 175.046 174.090 0.157 0.000 1.397 95 c CA -0.119 56.317 56.329 0.178 0.000 1.575 95 c CB -0.981 41.621 42.510 0.153 0.000 2.406 95 c HN 0.894 nan 8.230 nan 0.000 0.609 96 R N 4.094 124.702 120.500 0.180 0.000 2.633 96 R HA 0.213 4.671 4.340 0.196 0.000 0.348 96 R C 1.671 177.923 176.300 -0.080 0.000 1.100 96 R CA 0.399 56.454 56.100 -0.075 0.000 1.068 96 R CB 0.173 30.268 30.300 -0.341 0.000 1.351 96 R HN 0.844 nan 8.270 nan 0.000 0.575 97 A N 1.131 124.085 122.820 0.223 0.000 1.969 97 A HA -0.119 4.319 4.320 0.196 0.000 0.218 97 A C 1.639 179.375 177.584 0.253 0.000 1.169 97 A CA 1.156 53.409 52.037 0.360 0.000 0.635 97 A CB 0.055 19.313 19.000 0.430 0.000 0.810 97 A HN 0.051 nan 8.150 nan 0.000 0.445 98 K N -0.001 120.484 120.400 0.141 0.000 2.296 98 K HA -0.048 4.390 4.320 0.196 0.000 0.200 98 K C 1.030 177.652 176.600 0.037 0.000 1.048 98 K CA 1.147 57.494 56.287 0.100 0.000 0.966 98 K CB -0.331 32.214 32.500 0.074 0.000 0.754 98 K HN 0.438 nan 8.250 nan 0.000 0.466 99 D N 1.100 121.485 120.400 -0.025 0.000 2.117 99 D HA -0.083 4.674 4.640 0.196 0.000 0.198 99 D C 0.264 176.494 176.300 -0.117 0.000 0.982 99 D CA 1.226 55.179 54.000 -0.079 0.000 0.828 99 D CB 0.098 40.821 40.800 -0.129 0.000 0.967 99 D HN -0.055 nan 8.370 nan 0.000 0.464 100 K N 0.716 120.994 120.400 -0.204 0.000 2.297 100 K HA 0.319 4.756 4.320 0.196 0.000 0.286 100 K C 0.959 177.476 176.600 -0.137 0.000 1.053 100 K CA 0.009 56.104 56.287 -0.321 0.000 0.940 100 K CB 1.112 33.157 32.500 -0.759 0.000 1.019 100 K HN 0.049 nan 8.250 nan 0.000 0.475 101 K N 2.433 122.800 120.400 -0.056 0.000 2.356 101 K HA 0.092 4.530 4.320 0.196 0.000 0.195 101 K C 1.090 177.763 176.600 0.122 0.000 1.037 101 K CA 0.691 57.009 56.287 0.052 0.000 1.014 101 K CB -0.294 32.219 32.500 0.020 0.000 0.815 101 K HN 0.737 nan 8.250 nan 0.000 0.507 102 G N 1.973 110.844 108.800 0.119 0.000 2.690 102 G HA2 0.367 4.445 3.960 0.196 0.000 0.239 102 G HA3 0.367 4.445 3.960 0.196 0.000 0.239 102 G C -2.502 172.534 174.900 0.225 0.000 1.233 102 G CA -0.543 44.654 45.100 0.162 0.000 0.847 102 G HN 0.304 nan 8.290 nan 0.000 0.588 103 P HA 0.253 nan 4.420 nan 0.000 0.276 103 P C -0.363 176.970 177.300 0.056 0.000 1.235 103 P CA -0.138 63.025 63.100 0.105 0.000 0.772 103 P CB 0.942 32.693 31.700 0.085 0.000 0.871 104 K N 1.290 121.675 120.400 -0.026 0.000 2.095 104 K HA 0.482 4.920 4.320 0.196 0.000 0.252 104 K C -0.521 175.970 176.600 -0.181 0.000 0.977 104 K CA -1.065 55.069 56.287 -0.255 0.000 0.900 104 K CB 1.217 33.362 32.500 -0.591 0.000 1.060 104 K HN 0.133 nan 8.250 nan 0.000 0.449 105 V N 3.100 122.865 119.914 -0.248 0.000 2.407 105 V HA 0.216 4.454 4.120 0.196 0.000 0.278 105 V C -0.911 175.020 176.094 -0.273 0.000 1.037 105 V CA -0.453 61.765 62.300 -0.137 0.000 0.900 105 V CB 0.038 31.819 31.823 -0.070 0.000 0.983 105 V HN 0.534 nan 8.190 nan 0.000 0.459 106 Y N 5.081 125.364 120.300 -0.028 0.000 2.487 106 Y HA 0.740 5.412 4.550 0.203 0.000 0.337 106 Y C 0.419 176.316 175.900 -0.006 0.000 1.076 106 Y CA -0.771 57.314 58.100 -0.026 0.000 1.115 106 Y CB 1.807 40.248 38.460 -0.031 0.000 1.235 106 Y HN 0.619 nan 8.280 nan 0.000 0.468 107 I N -2.302 118.367 120.570 0.165 0.000 3.108 107 I HA 0.615 4.903 4.170 0.196 0.000 0.312 107 I C 0.415 176.606 176.117 0.122 0.000 1.095 107 I CA -0.790 60.583 61.300 0.122 0.000 1.000 107 I CB 2.475 40.534 38.000 0.099 0.000 1.229 107 I HN 0.651 nan 8.210 nan 0.000 0.454 108 T N -1.375 113.238 114.554 0.097 0.000 2.990 108 T HA 0.619 5.087 4.350 0.196 0.000 0.249 108 T C 0.637 175.378 174.700 0.068 0.000 1.039 108 T CA 0.245 62.388 62.100 0.071 0.000 1.036 108 T CB 0.205 69.101 68.868 0.047 0.000 0.994 108 T HN 1.183 nan 8.240 nan 0.000 0.489 109 G N 0.393 109.250 108.800 0.096 0.000 2.488 109 G HA2 0.543 4.621 3.960 0.196 0.000 0.301 109 G HA3 0.543 4.621 3.960 0.196 0.000 0.301 109 G C -2.186 172.817 174.900 0.171 0.000 1.339 109 G CA -0.746 44.401 45.100 0.080 0.000 0.803 109 G HN 0.604 nan 8.290 nan 0.000 0.482 110 Y N -2.410 117.882 120.300 -0.014 0.000 2.609 110 Y HA 0.857 5.557 4.550 0.251 0.000 0.336 110 Y C -0.787 175.042 175.900 -0.118 0.000 1.129 110 Y CA -1.324 56.744 58.100 -0.053 0.000 1.040 110 Y CB 1.603 40.058 38.460 -0.009 0.000 1.310 110 Y HN 0.643 nan 8.280 nan 0.000 0.460 111 K N 2.116 122.349 120.400 -0.278 0.000 2.371 111 K HA 0.454 4.892 4.320 0.196 0.000 0.251 111 K C -2.148 174.303 176.600 -0.249 0.000 0.934 111 K CA -0.780 55.232 56.287 -0.459 0.000 0.798 111 K CB 1.517 33.481 32.500 -0.894 0.000 1.204 111 K HN 0.892 nan 8.250 nan 0.000 0.427 112 Y N 3.005 123.164 120.300 -0.237 0.000 2.365 112 Y HA 0.460 5.125 4.550 0.191 0.000 0.340 112 Y C -0.044 175.669 175.900 -0.312 0.000 1.016 112 Y CA -0.755 57.110 58.100 -0.391 0.000 1.196 112 Y CB 0.991 39.303 38.460 -0.247 0.000 1.167 112 Y HN 0.419 nan 8.280 nan 0.000 0.509 113 V N 8.930 128.525 119.914 -0.531 0.000 2.555 113 V HA 0.115 4.353 4.120 0.196 0.000 0.286 113 V C -2.009 173.639 176.094 -0.744 0.000 1.044 113 V CA -1.762 60.301 62.300 -0.394 0.000 1.026 113 V CB 0.573 32.308 31.823 -0.148 0.000 0.981 113 V HN 0.759 nan 8.190 nan 0.000 0.480 114 P HA 0.125 nan 4.420 nan 0.000 0.260 114 P C -0.113 176.952 177.300 -0.391 0.000 1.185 114 P CA 0.345 63.175 63.100 -0.450 0.000 0.763 114 P CB 0.323 31.878 31.700 -0.240 0.000 0.776 115 A N 4.120 126.714 122.820 -0.376 0.000 2.346 115 A HA 0.192 4.629 4.320 0.196 0.000 0.252 115 A C 0.783 178.322 177.584 -0.074 0.000 1.089 115 A CA -0.297 51.633 52.037 -0.178 0.000 0.797 115 A CB -0.376 18.613 19.000 -0.019 0.000 1.047 115 A HN 0.682 nan 8.150 nan 0.000 0.494 116 N N -0.273 118.443 118.700 0.025 0.000 2.716 116 N HA -0.187 4.670 4.740 0.196 0.000 0.250 116 N C -0.854 174.665 175.510 0.014 0.000 1.033 116 N CA 1.876 54.984 53.050 0.097 0.000 0.727 116 N CB -0.915 37.618 38.487 0.078 0.000 0.950 116 N HN 0.814 nan 8.380 nan 0.000 0.541 117 D N -0.889 119.408 120.400 -0.171 0.000 2.855 117 D HA 0.192 4.950 4.640 0.196 0.000 0.241 117 D C 0.819 176.722 176.300 -0.661 0.000 1.277 117 D CA -0.585 53.238 54.000 -0.295 0.000 0.918 117 D CB 1.220 41.894 40.800 -0.209 0.000 1.462 117 D HN 0.109 nan 8.370 nan 0.000 0.559 118 E N 3.549 123.320 120.200 -0.715 0.000 2.023 118 E HA -0.194 4.274 4.350 0.196 0.000 0.196 118 E C 1.395 177.643 176.600 -0.586 0.000 1.003 118 E CA 1.095 56.971 56.400 -0.873 0.000 0.809 118 E CB 0.148 29.650 29.700 -0.331 0.000 0.755 118 E HN 0.529 nan 8.360 nan 0.000 0.449 119 I N 1.277 121.610 120.570 -0.396 0.000 2.315 119 I HA -0.180 4.108 4.170 0.196 0.000 0.248 119 I C 2.519 178.413 176.117 -0.371 0.000 1.117 119 I CA 0.903 61.975 61.300 -0.379 0.000 1.404 119 I CB -1.385 36.487 38.000 -0.212 0.000 1.071 119 I HN 0.082 nan 8.210 nan 0.000 0.419 120 S N 1.160 116.679 115.700 -0.302 0.000 2.365 120 S HA -0.210 4.378 4.470 0.196 0.000 0.225 120 S C 1.988 176.433 174.600 -0.259 0.000 1.039 120 S CA 1.467 59.520 58.200 -0.244 0.000 1.033 120 S CB -0.535 62.531 63.200 -0.223 0.000 0.887 120 S HN 0.355 nan 8.310 nan 0.000 0.447 121 L N 1.756 122.781 121.223 -0.331 0.000 2.056 121 L HA 0.019 4.477 4.340 0.196 0.000 0.207 121 L C 1.877 178.579 176.870 -0.280 0.000 1.078 121 L CA 1.452 56.140 54.840 -0.254 0.000 0.749 121 L CB -0.660 41.247 42.059 -0.253 0.000 0.901 121 L HN 0.189 nan 8.230 nan 0.000 0.433 122 I N -0.361 119.927 120.570 -0.469 0.000 2.163 122 I HA -0.340 3.947 4.170 0.196 0.000 0.243 122 I C 2.541 178.308 176.117 -0.584 0.000 1.085 122 I CA 1.490 62.342 61.300 -0.747 0.000 1.347 122 I CB -1.354 35.977 38.000 -1.114 0.000 1.044 122 I HN 0.470 nan 8.210 nan 0.000 0.408 123 Q N 0.242 119.754 119.800 -0.481 0.000 2.124 123 Q HA -0.165 4.293 4.340 0.196 0.000 0.202 123 Q C 2.409 178.341 176.000 -0.113 0.000 0.977 123 Q CA 1.922 57.587 55.803 -0.230 0.000 0.850 123 Q CB -0.189 28.463 28.738 -0.144 0.000 0.901 123 Q HN 0.579 nan 8.270 nan 0.000 0.429 124 A N 0.798 123.532 122.820 -0.142 0.000 1.873 124 A HA -0.158 4.280 4.320 0.196 0.000 0.215 124 A C 2.019 179.529 177.584 -0.124 0.000 1.186 124 A CA 1.087 53.012 52.037 -0.187 0.000 0.616 124 A CB -0.601 18.341 19.000 -0.096 0.000 0.823 124 A HN 0.303 nan 8.150 nan 0.000 0.442 125 I N 0.061 120.641 120.570 0.016 0.000 2.264 125 I HA -0.302 3.986 4.170 0.196 0.000 0.248 125 I C 2.913 179.277 176.117 0.413 0.000 1.111 125 I CA 1.008 62.435 61.300 0.212 0.000 1.382 125 I CB -0.345 37.844 38.000 0.316 0.000 1.060 125 I HN 0.351 nan 8.210 nan 0.000 0.418 126 A N 0.937 123.981 122.820 0.374 0.000 1.986 126 A HA -0.228 4.210 4.320 0.196 0.000 0.220 126 A C 2.044 179.865 177.584 0.395 0.000 1.171 126 A CA 2.041 54.310 52.037 0.386 0.000 0.640 126 A CB -0.575 18.622 19.000 0.328 0.000 0.811 126 A HN 0.455 nan 8.150 nan 0.000 0.451 127 N N -0.532 118.304 118.700 0.227 0.000 2.368 127 N HA 0.018 4.876 4.740 0.196 0.000 0.176 127 N C 0.591 176.110 175.510 0.015 0.000 1.021 127 N CA 1.165 54.297 53.050 0.137 0.000 0.888 127 N CB 0.066 38.499 38.487 -0.089 0.000 0.995 127 N HN 0.892 nan 8.380 nan 0.000 0.437 128 Q N -1.204 118.507 119.800 -0.148 0.000 2.702 128 Q HA 0.399 4.857 4.340 0.196 0.000 0.289 128 Q C -3.339 172.419 176.000 -0.403 0.000 0.923 128 Q CA -1.607 53.841 55.803 -0.592 0.000 0.787 128 Q CB 1.436 29.914 28.738 -0.433 0.000 1.476 128 Q HN -0.222 nan 8.270 nan 0.000 0.402 129 P HA 0.061 nan 4.420 nan 0.000 0.264 129 P C -0.909 176.384 177.300 -0.011 0.000 1.183 129 P CA 0.089 63.105 63.100 -0.139 0.000 0.763 129 P CB 0.585 32.205 31.700 -0.134 0.000 0.807 130 V N 2.583 122.547 119.914 0.084 0.000 2.628 130 V HA 0.332 4.570 4.120 0.196 0.000 0.306 130 V C 0.322 176.510 176.094 0.156 0.000 1.045 130 V CA -0.598 61.800 62.300 0.163 0.000 0.905 130 V CB 1.967 33.894 31.823 0.174 0.000 0.997 130 V HN 0.467 nan 8.190 nan 0.000 0.436 131 S N 3.667 119.483 115.700 0.194 0.000 2.455 131 S HA 0.542 5.129 4.470 0.196 0.000 0.278 131 S C -0.426 174.290 174.600 0.194 0.000 1.216 131 S CA -0.373 57.928 58.200 0.168 0.000 1.055 131 S CB 0.240 63.547 63.200 0.179 0.000 0.939 131 S HN 1.007 nan 8.310 nan 0.000 0.494 132 V N 3.359 123.352 119.914 0.132 0.000 3.126 132 V HA 0.950 5.188 4.120 0.196 0.000 0.314 132 V C -0.227 175.913 176.094 0.077 0.000 1.138 132 V CA -0.755 61.622 62.300 0.129 0.000 1.034 132 V CB 1.491 33.388 31.823 0.124 0.000 1.075 132 V HN 0.813 nan 8.190 nan 0.000 0.442 133 V N -0.456 119.506 119.914 0.080 0.000 2.815 133 V HA 1.035 5.272 4.120 0.196 0.000 0.314 133 V C -0.080 176.014 176.094 0.000 0.000 1.064 133 V CA 0.270 62.590 62.300 0.033 0.000 0.952 133 V CB 1.372 33.239 31.823 0.074 0.000 1.020 133 V HN 1.619 nan 8.190 nan 0.000 0.439 134 T N -1.185 113.335 114.554 -0.057 0.000 2.883 134 T HA 0.479 4.946 4.350 0.196 0.000 0.301 134 T C -1.115 173.488 174.700 -0.162 0.000 1.158 134 T CA -0.461 61.566 62.100 -0.122 0.000 1.007 134 T CB 1.840 70.572 68.868 -0.227 0.000 1.186 134 T HN 0.910 nan 8.240 nan 0.000 0.499 135 D N 1.153 121.451 120.400 -0.169 0.000 2.365 135 D HA 0.267 5.025 4.640 0.196 0.000 0.237 135 D C 1.148 177.253 176.300 -0.324 0.000 1.190 135 D CA -0.233 53.678 54.000 -0.148 0.000 0.867 135 D CB 1.042 41.810 40.800 -0.054 0.000 1.050 135 D HN 0.638 nan 8.370 nan 0.000 0.491 136 S N 3.104 118.598 115.700 -0.343 0.000 2.540 136 S HA -0.021 4.567 4.470 0.196 0.000 0.218 136 S C 1.605 176.181 174.600 -0.041 0.000 0.977 136 S CA -0.354 57.562 58.200 -0.473 0.000 0.918 136 S CB -0.025 62.946 63.200 -0.382 0.000 0.806 136 S HN 0.584 nan 8.310 nan 0.000 0.496 137 R N 1.364 121.859 120.500 -0.009 0.000 2.189 137 R HA 0.174 4.632 4.340 0.196 0.000 0.218 137 R C 1.115 177.485 176.300 0.118 0.000 1.074 137 R CA 0.783 56.913 56.100 0.050 0.000 0.991 137 R CB -0.941 29.379 30.300 0.034 0.000 0.883 137 R HN 0.319 nan 8.270 nan 0.000 0.457 138 G N 0.501 109.398 108.800 0.162 0.000 2.527 138 G HA2 0.042 4.119 3.960 0.196 0.000 0.248 138 G HA3 0.042 4.119 3.960 0.196 0.000 0.248 138 G C -0.126 174.952 174.900 0.296 0.000 1.231 138 G CA -0.672 44.563 45.100 0.225 0.000 0.838 138 G HN 0.223 nan 8.290 nan 0.000 0.570 139 R N 0.950 121.628 120.500 0.296 0.000 2.115 139 R HA -0.061 4.397 4.340 0.196 0.000 0.230 139 R C 2.592 179.135 176.300 0.404 0.000 1.111 139 R CA 1.276 57.607 56.100 0.386 0.000 0.976 139 R CB -0.372 30.110 30.300 0.302 0.000 0.870 139 R HN 0.634 nan 8.270 nan 0.000 0.445 140 G N -0.270 108.748 108.800 0.363 0.000 2.422 140 G HA2 -0.274 3.804 3.960 0.196 0.000 0.218 140 G HA3 -0.274 3.804 3.960 0.196 0.000 0.218 140 G C 1.175 176.123 174.900 0.081 0.000 1.140 140 G CA 0.228 45.542 45.100 0.357 0.000 0.775 140 G HN 0.331 nan 8.290 nan 0.000 0.545 141 F N 0.630 120.574 119.950 -0.010 0.000 2.118 141 F HA 0.065 4.708 4.527 0.193 0.000 0.293 141 F C 2.953 178.928 175.800 0.293 0.000 1.102 141 F CA 1.187 59.145 58.000 -0.069 0.000 1.247 141 F CB 0.060 39.062 39.000 0.004 0.000 1.017 141 F HN 0.006 nan 8.300 nan 0.000 0.475 142 Q N -0.115 119.964 119.800 0.466 0.000 2.061 142 Q HA -0.187 4.271 4.340 0.196 0.000 0.204 142 Q C 1.108 177.115 176.000 0.010 0.000 0.984 142 Q CA 1.659 57.579 55.803 0.195 0.000 0.846 142 Q CB -0.572 28.104 28.738 -0.104 0.000 0.902 142 Q HN 0.467 nan 8.270 nan 0.000 0.421 143 F N -0.422 119.704 119.950 0.293 0.000 2.923 143 F HA 0.140 4.788 4.527 0.202 0.000 0.314 143 F C -0.012 175.811 175.800 0.038 0.000 1.196 143 F CA -0.975 57.129 58.000 0.173 0.000 1.320 143 F CB -0.192 38.865 39.000 0.094 0.000 0.953 143 F HN -0.039 nan 8.300 nan 0.000 0.505 144 Y N 2.322 122.568 120.300 -0.091 0.000 2.632 144 Y HA 0.112 4.781 4.550 0.200 0.000 0.329 144 Y C 0.940 176.527 175.900 -0.522 0.000 1.174 144 Y CA -0.090 57.773 58.100 -0.395 0.000 1.469 144 Y CB 0.688 38.733 38.460 -0.692 0.000 1.242 144 Y HN 0.004 nan 8.280 nan 0.000 0.540 145 K N 4.751 124.637 120.400 -0.857 0.000 2.358 145 K HA 0.405 4.843 4.320 0.196 0.000 0.200 145 K C 0.317 176.373 176.600 -0.908 0.000 1.030 145 K CA 0.596 56.450 56.287 -0.721 0.000 1.097 145 K CB 0.441 32.730 32.500 -0.351 0.000 0.862 145 K HN 0.962 nan 8.250 nan 0.000 0.534 146 G N -0.440 107.392 108.800 -1.613 0.000 2.347 146 G HA2 0.335 4.413 3.960 0.196 0.000 0.477 146 G HA3 0.335 4.413 3.960 0.196 0.000 0.477 146 G C -0.326 174.309 174.900 -0.442 0.000 1.349 146 G CA -0.019 44.507 45.100 -0.957 0.000 1.000 146 G HN 0.459 nan 8.290 nan 0.000 0.605 147 G N -1.575 107.174 108.800 -0.086 0.000 2.661 147 G HA2 0.262 4.340 3.960 0.196 0.000 0.685 147 G HA3 0.262 4.340 3.960 0.196 0.000 0.685 147 G C -0.223 174.794 174.900 0.195 0.000 1.298 147 G CA -0.179 44.951 45.100 0.051 0.000 0.855 147 G HN 1.566 nan 8.290 nan 0.000 0.560 148 I N 1.341 121.984 120.570 0.123 0.000 2.329 148 I HA 0.189 4.477 4.170 0.196 0.000 0.295 148 I C 0.470 176.722 176.117 0.224 0.000 1.109 148 I CA -0.423 60.965 61.300 0.146 0.000 1.297 148 I CB 0.377 38.435 38.000 0.097 0.000 1.433 148 I HN 0.489 nan 8.210 nan 0.000 0.509 149 Y N 6.867 127.250 120.300 0.138 0.000 2.442 149 Y HA 0.024 4.692 4.550 0.196 0.000 0.330 149 Y C 0.960 176.924 175.900 0.107 0.000 1.129 149 Y CA 0.134 58.316 58.100 0.137 0.000 1.365 149 Y CB 0.592 39.082 38.460 0.049 0.000 1.233 149 Y HN 0.582 nan 8.280 nan 0.000 0.529 150 E N 3.403 123.300 120.200 -0.505 0.000 2.539 150 E HA 0.353 4.821 4.350 0.196 0.000 0.215 150 E C 0.680 176.940 176.600 -0.567 0.000 0.965 150 E CA 0.354 56.525 56.400 -0.381 0.000 1.019 150 E CB 0.715 30.316 29.700 -0.166 0.000 1.059 150 E HN 0.945 nan 8.360 nan 0.000 0.496 151 G N 2.493 110.571 108.800 -1.203 0.000 2.318 151 G HA2 -0.094 3.984 3.960 0.196 0.000 0.367 151 G HA3 -0.094 3.984 3.960 0.196 0.000 0.367 151 G C -2.826 171.949 174.900 -0.208 0.000 1.260 151 G CA -1.027 43.697 45.100 -0.627 0.000 1.055 151 G HN -0.037 nan 8.290 nan 0.000 0.484 152 P HA 0.591 nan 4.420 nan 0.000 0.280 152 P C -0.034 177.362 177.300 0.160 0.000 1.244 152 P CA 0.093 63.226 63.100 0.055 0.000 0.784 152 P CB 0.845 32.586 31.700 0.068 0.000 0.913 153 c N 0.080 118.750 118.600 0.116 0.000 3.170 153 c HA 0.875 5.563 4.570 0.196 0.000 0.319 153 c C 0.589 174.725 174.090 0.076 0.000 1.260 153 c CA -0.579 55.842 56.329 0.153 0.000 1.374 153 c CB 1.590 44.251 42.510 0.251 0.000 1.739 153 c HN 0.675 nan 8.230 nan 0.000 0.479 154 G N 0.393 109.230 108.800 0.062 0.000 2.510 154 G HA2 0.580 4.658 3.960 0.196 0.000 0.280 154 G HA3 0.580 4.658 3.960 0.196 0.000 0.280 154 G C 0.528 175.439 174.900 0.018 0.000 1.386 154 G CA 0.348 45.469 45.100 0.035 0.000 1.047 154 G HN 1.637 nan 8.290 nan 0.000 0.527 155 T N -2.631 111.930 114.554 0.012 0.000 3.252 155 T HA 0.230 4.698 4.350 0.196 0.000 0.286 155 T C 0.319 175.026 174.700 0.012 0.000 1.013 155 T CA -0.467 61.636 62.100 0.005 0.000 0.914 155 T CB -0.271 68.599 68.868 0.003 0.000 1.131 155 T HN 0.384 nan 8.240 nan 0.000 0.529 156 N N 3.573 122.281 118.700 0.013 0.000 2.719 156 N HA 0.090 4.948 4.740 0.196 0.000 0.243 156 N C -0.120 175.396 175.510 0.010 0.000 1.104 156 N CA -0.039 53.022 53.050 0.017 0.000 0.981 156 N CB 0.842 39.340 38.487 0.019 0.000 1.290 156 N HN 0.555 nan 8.380 nan 0.000 0.513 157 T N 0.290 114.854 114.554 0.016 0.000 2.870 157 T HA 0.112 4.580 4.350 0.196 0.000 0.300 157 T C 0.467 175.182 174.700 0.024 0.000 0.989 157 T CA -0.378 61.727 62.100 0.010 0.000 1.139 157 T CB 1.092 69.977 68.868 0.029 0.000 0.920 157 T HN 0.514 nan 8.240 nan 0.000 0.537 158 D N -0.397 120.016 120.400 0.022 0.000 2.538 158 D HA 0.084 4.841 4.640 0.196 0.000 0.241 158 D C -0.217 176.155 176.300 0.119 0.000 1.297 158 D CA -0.201 53.829 54.000 0.051 0.000 0.804 158 D CB -0.218 40.599 40.800 0.030 0.000 1.122 158 D HN 0.678 nan 8.370 nan 0.000 0.519 159 H N 0.657 119.699 119.070 -0.047 0.000 2.877 159 H HA 0.737 5.422 4.556 0.215 0.000 0.347 159 H C -1.472 173.829 175.328 -0.045 0.000 1.042 159 H CA -0.708 55.311 56.048 -0.049 0.000 1.276 159 H CB 1.780 31.468 29.762 -0.124 0.000 1.681 159 H HN 0.123 nan 8.280 nan 0.000 0.521 160 A N 4.692 127.340 122.820 -0.287 0.000 2.274 160 A HA 0.680 5.117 4.320 0.196 0.000 0.309 160 A C -0.465 176.864 177.584 -0.426 0.000 1.226 160 A CA 0.108 52.011 52.037 -0.224 0.000 0.853 160 A CB 0.013 19.000 19.000 -0.022 0.000 1.146 160 A HN 0.677 nan 8.150 nan 0.000 0.518 161 V N -0.304 119.442 119.914 -0.280 0.000 3.084 161 V HA 0.878 5.115 4.120 0.196 0.000 0.311 161 V C -0.300 175.744 176.094 -0.084 0.000 1.311 161 V CA -0.785 61.359 62.300 -0.259 0.000 1.062 161 V CB 1.458 33.112 31.823 -0.280 0.000 1.113 161 V HN 0.700 nan 8.190 nan 0.000 0.468 162 T N 1.321 115.847 114.554 -0.046 0.000 2.847 162 T HA 0.755 5.222 4.350 0.196 0.000 0.291 162 T C -0.176 174.580 174.700 0.093 0.000 0.998 162 T CA 0.237 62.355 62.100 0.029 0.000 0.967 162 T CB 1.198 70.078 68.868 0.020 0.000 0.954 162 T HN 1.305 nan 8.240 nan 0.000 0.441 163 A N 2.765 125.661 122.820 0.126 0.000 2.376 163 A HA 0.473 4.910 4.320 0.196 0.000 0.298 163 A C 1.239 178.948 177.584 0.210 0.000 1.271 163 A CA -0.584 51.560 52.037 0.178 0.000 0.926 163 A CB -0.406 18.699 19.000 0.176 0.000 1.141 163 A HN 1.035 nan 8.150 nan 0.000 0.539 164 V N 0.801 120.871 119.914 0.260 0.000 3.376 164 V HA 0.650 4.888 4.120 0.196 0.000 0.313 164 V C 0.599 176.919 176.094 0.375 0.000 1.393 164 V CA 0.471 62.966 62.300 0.326 0.000 1.125 164 V CB -0.878 31.140 31.823 0.324 0.000 1.037 164 V HN 1.432 nan 8.190 nan 0.000 0.440 165 G N -0.068 108.907 108.800 0.291 0.000 2.320 165 G HA2 0.541 4.619 3.960 0.196 0.000 0.296 165 G HA3 0.541 4.619 3.960 0.196 0.000 0.296 165 G C -1.581 173.418 174.900 0.165 0.000 1.306 165 G CA -0.132 45.047 45.100 0.132 0.000 0.836 165 G HN 1.115 nan 8.290 nan 0.000 0.517 166 Y N -2.521 117.745 120.300 -0.058 0.000 2.677 166 Y HA 0.822 5.488 4.550 0.193 0.000 0.334 166 Y C 0.160 175.722 175.900 -0.564 0.000 1.196 166 Y CA -0.660 57.263 58.100 -0.295 0.000 1.059 166 Y CB 0.936 39.274 38.460 -0.204 0.000 1.315 166 Y HN 1.382 nan 8.280 nan 0.000 0.455 167 G N 0.787 108.988 108.800 -0.998 0.000 3.176 167 G HA2 0.373 4.450 3.960 0.196 0.000 0.272 167 G HA3 0.373 4.450 3.960 0.196 0.000 0.272 167 G C -0.527 174.233 174.900 -0.233 0.000 1.349 167 G CA -1.225 43.487 45.100 -0.646 0.000 0.953 167 G HN 0.673 nan 8.290 nan 0.000 0.559 168 K N -1.041 119.339 120.400 -0.034 0.000 2.152 168 K HA -0.082 4.356 4.320 0.196 0.000 0.206 168 K C 2.107 178.736 176.600 0.048 0.000 1.048 168 K CA 1.982 58.299 56.287 0.050 0.000 0.933 168 K CB -0.047 32.501 32.500 0.080 0.000 0.721 168 K HN 0.535 nan 8.250 nan 0.000 0.447 169 T N -2.838 111.774 114.554 0.096 0.000 3.040 169 T HA 0.124 4.592 4.350 0.196 0.000 0.266 169 T C -0.123 174.716 174.700 0.231 0.000 1.005 169 T CA -0.700 61.495 62.100 0.158 0.000 0.906 169 T CB -0.072 68.908 68.868 0.187 0.000 1.082 169 T HN 0.223 nan 8.240 nan 0.000 0.531 170 Y N -0.344 120.032 120.300 0.127 0.000 2.597 170 Y HA 0.802 5.468 4.550 0.194 0.000 0.340 170 Y C -1.733 174.274 175.900 0.178 0.000 1.097 170 Y CA -2.426 55.755 58.100 0.136 0.000 1.037 170 Y CB 1.020 39.554 38.460 0.122 0.000 1.305 170 Y HN 0.037 nan 8.280 nan 0.000 0.463 171 L N 3.348 124.761 121.223 0.317 0.000 2.322 171 L HA 0.648 5.105 4.340 0.196 0.000 0.281 171 L C -1.511 175.603 176.870 0.407 0.000 1.014 171 L CA -0.957 54.054 54.840 0.285 0.000 0.815 171 L CB 1.451 43.652 42.059 0.237 0.000 1.247 171 L HN 0.814 nan 8.230 nan 0.000 0.421 172 L N 5.985 127.442 121.223 0.390 0.000 2.281 172 L HA 0.507 4.965 4.340 0.196 0.000 0.285 172 L C -1.257 175.801 176.870 0.312 0.000 1.074 172 L CA 0.105 55.169 54.840 0.373 0.000 0.817 172 L CB 0.974 43.236 42.059 0.337 0.000 1.168 172 L HN 0.674 nan 8.230 nan 0.000 0.434 173 L N 5.829 127.240 121.223 0.313 0.000 2.381 173 L HA 0.435 4.893 4.340 0.196 0.000 0.274 173 L C -0.737 176.282 176.870 0.247 0.000 0.988 173 L CA -0.581 54.405 54.840 0.243 0.000 0.824 173 L CB 1.643 43.806 42.059 0.175 0.000 1.263 173 L HN 0.746 nan 8.230 nan 0.000 0.410 174 K N 4.184 124.658 120.400 0.124 0.000 2.285 174 K HA 0.174 4.612 4.320 0.196 0.000 0.286 174 K C -0.215 176.231 176.600 -0.256 0.000 1.072 174 K CA -0.328 55.821 56.287 -0.230 0.000 0.913 174 K CB 0.651 33.060 32.500 -0.151 0.000 1.067 174 K HN 0.598 nan 8.250 nan 0.000 0.479 175 N N 0.845 119.338 118.700 -0.344 0.000 2.447 175 N HA 0.146 5.004 4.740 0.196 0.000 0.271 175 N C -0.436 174.797 175.510 -0.461 0.000 1.226 175 N CA -0.363 52.395 53.050 -0.485 0.000 0.980 175 N CB 1.290 39.315 38.487 -0.770 0.000 1.206 175 N HN 0.536 nan 8.380 nan 0.000 0.558 176 S N -0.379 114.970 115.700 -0.584 0.000 2.661 176 S HA 0.266 4.854 4.470 0.196 0.000 0.245 176 S C -0.437 173.985 174.600 -0.297 0.000 1.117 176 S CA -0.668 57.250 58.200 -0.471 0.000 1.091 176 S CB -0.455 62.351 63.200 -0.657 0.000 0.887 176 S HN 0.528 nan 8.310 nan 0.000 0.491 177 W N 2.280 123.358 121.300 -0.370 0.000 2.862 177 W HA 0.619 5.395 4.660 0.194 0.000 0.426 177 W C 1.084 177.511 176.519 -0.153 0.000 0.950 177 W CA -0.629 56.515 57.345 -0.335 0.000 2.150 177 W CB -0.614 28.527 29.460 -0.531 0.000 1.161 177 W HN 0.686 nan 8.180 nan 0.000 0.696 178 G N 2.014 110.845 108.800 0.052 0.000 2.781 178 G HA2 -0.217 3.861 3.960 0.196 0.000 0.683 178 G HA3 -0.217 3.861 3.960 0.196 0.000 0.683 178 G C -1.378 173.594 174.900 0.120 0.000 1.390 178 G CA -0.495 44.645 45.100 0.067 0.000 0.850 178 G HN -0.097 nan 8.290 nan 0.000 0.557 179 P HA 0.035 nan 4.420 nan 0.000 0.245 179 P C 0.914 178.295 177.300 0.134 0.000 1.212 179 P CA 0.680 63.852 63.100 0.120 0.000 0.774 179 P CB 0.097 31.855 31.700 0.097 0.000 0.999 180 N N -1.375 117.411 118.700 0.144 0.000 2.353 180 N HA -0.004 4.853 4.740 0.196 0.000 0.185 180 N C -0.005 175.607 175.510 0.171 0.000 1.098 180 N CA 0.041 53.166 53.050 0.125 0.000 0.872 180 N CB -0.259 38.287 38.487 0.099 0.000 0.970 180 N HN 0.273 nan 8.380 nan 0.000 0.467 181 W N 1.667 123.002 121.300 0.058 0.000 2.376 181 W HA 0.481 5.267 4.660 0.210 0.000 0.322 181 W C 1.199 177.763 176.519 0.076 0.000 1.160 181 W CA 0.665 58.059 57.345 0.082 0.000 1.218 181 W CB 0.513 30.072 29.460 0.165 0.000 1.205 181 W HN 0.278 nan 8.180 nan 0.000 0.559 182 G N 3.732 111.992 108.800 -0.899 0.000 2.611 182 G HA2 -0.333 3.745 3.960 0.196 0.000 0.301 182 G HA3 -0.333 3.745 3.960 0.196 0.000 0.301 182 G C -0.277 174.419 174.900 -0.341 0.000 1.233 182 G CA 0.505 45.075 45.100 -0.883 0.000 0.993 182 G HN 0.680 nan 8.290 nan 0.000 0.553 183 E N 1.966 122.120 120.200 -0.076 0.000 2.136 183 E HA 0.426 4.894 4.350 0.196 0.000 0.246 183 E C 0.001 176.694 176.600 0.155 0.000 1.017 183 E CA -0.132 56.276 56.400 0.014 0.000 0.883 183 E CB 0.194 29.924 29.700 0.050 0.000 1.199 183 E HN 0.538 nan 8.360 nan 0.000 0.447 184 K N 0.872 121.341 120.400 0.116 0.000 3.071 184 K HA -0.273 4.165 4.320 0.196 0.000 0.265 184 K C 0.729 177.497 176.600 0.280 0.000 1.060 184 K CA 0.464 56.861 56.287 0.184 0.000 0.767 184 K CB -1.602 31.002 32.500 0.174 0.000 1.241 184 K HN 0.930 nan 8.250 nan 0.000 0.486 185 G N -1.628 107.322 108.800 0.251 0.000 2.175 185 G HA2 -0.324 3.754 3.960 0.196 0.000 0.244 185 G HA3 -0.324 3.754 3.960 0.196 0.000 0.244 185 G C -0.222 174.723 174.900 0.074 0.000 0.982 185 G CA 0.344 45.560 45.100 0.195 0.000 0.641 185 G HN 0.296 nan 8.290 nan 0.000 0.527 186 Y N -0.574 119.862 120.300 0.227 0.000 2.567 186 Y HA 0.803 5.474 4.550 0.202 0.000 0.333 186 Y C 0.432 176.451 175.900 0.197 0.000 1.106 186 Y CA -0.960 57.255 58.100 0.192 0.000 1.157 186 Y CB 1.773 40.303 38.460 0.116 0.000 1.277 186 Y HN 0.258 nan 8.280 nan 0.000 0.490 187 I N 1.498 122.240 120.570 0.286 0.000 2.619 187 I HA 0.517 4.805 4.170 0.196 0.000 0.292 187 I C -1.284 174.882 176.117 0.081 0.000 1.100 187 I CA -0.853 60.440 61.300 -0.012 0.000 1.043 187 I CB 1.417 39.157 38.000 -0.433 0.000 1.239 187 I HN 0.604 nan 8.210 nan 0.000 0.420 188 R N 7.116 127.660 120.500 0.074 0.000 2.265 188 R HA 0.602 5.060 4.340 0.196 0.000 0.319 188 R C -0.953 175.442 176.300 0.158 0.000 1.006 188 R CA -0.588 55.593 56.100 0.134 0.000 0.880 188 R CB 1.887 32.150 30.300 -0.062 0.000 1.077 188 R HN 0.571 nan 8.270 nan 0.000 0.454 189 I N 2.311 123.024 120.570 0.238 0.000 2.465 189 I HA 0.220 4.508 4.170 0.196 0.000 0.291 189 I C -0.268 175.983 176.117 0.224 0.000 1.014 189 I CA -0.963 60.476 61.300 0.232 0.000 1.093 189 I CB 1.422 39.556 38.000 0.223 0.000 1.267 189 I HN 0.492 nan 8.210 nan 0.000 0.431 190 K N 6.735 127.233 120.400 0.163 0.000 2.550 190 K HA -0.014 4.424 4.320 0.196 0.000 0.280 190 K C -0.384 176.278 176.600 0.103 0.000 0.987 190 K CA 0.347 56.710 56.287 0.127 0.000 1.048 190 K CB 0.473 33.003 32.500 0.050 0.000 0.879 190 K HN 0.556 nan 8.250 nan 0.000 0.491 191 R N 2.937 123.515 120.500 0.131 0.000 2.242 191 R HA 0.152 4.610 4.340 0.196 0.000 0.334 191 R C -0.312 176.060 176.300 0.119 0.000 1.071 191 R CA -0.282 55.907 56.100 0.148 0.000 0.922 191 R CB 0.923 31.298 30.300 0.124 0.000 1.023 191 R HN 0.675 nan 8.270 nan 0.000 0.458 192 A N 2.715 125.590 122.820 0.092 0.000 2.462 192 A HA 0.163 4.601 4.320 0.196 0.000 0.243 192 A C 0.024 177.728 177.584 0.200 0.000 1.076 192 A CA -0.121 51.968 52.037 0.087 0.000 0.773 192 A CB 0.633 19.615 19.000 -0.030 0.000 1.010 192 A HN 0.635 nan 8.150 nan 0.000 0.493 193 S N 1.012 116.782 115.700 0.117 0.000 2.523 193 S HA 0.558 5.146 4.470 0.196 0.000 0.275 193 S C 1.109 175.759 174.600 0.083 0.000 1.281 193 S CA 0.434 58.686 58.200 0.086 0.000 1.050 193 S CB 0.677 63.908 63.200 0.051 0.000 0.937 193 S HN 2.129 nan 8.310 nan 0.000 0.492 194 G N 3.950 112.773 108.800 0.038 0.000 2.566 194 G HA2 -0.268 3.810 3.960 0.196 0.000 0.280 194 G HA3 -0.268 3.810 3.960 0.196 0.000 0.280 194 G C -0.490 174.421 174.900 0.019 0.000 1.225 194 G CA -0.344 44.759 45.100 0.004 0.000 0.966 194 G HN 0.736 nan 8.290 nan 0.000 0.560 195 R N 1.177 121.689 120.500 0.021 0.000 2.248 195 R HA 0.534 4.992 4.340 0.196 0.000 0.328 195 R C 0.485 176.837 176.300 0.086 0.000 1.067 195 R CA 0.732 56.854 56.100 0.036 0.000 0.924 195 R CB 0.798 31.106 30.300 0.014 0.000 1.013 195 R HN 1.183 nan 8.270 nan 0.000 0.454 196 S N 0.933 116.726 115.700 0.155 0.000 2.643 196 S HA 0.150 4.738 4.470 0.196 0.000 0.266 196 S C 0.063 174.768 174.600 0.175 0.000 1.130 196 S CA -1.080 57.200 58.200 0.133 0.000 0.817 196 S CB 1.160 64.418 63.200 0.096 0.000 1.107 196 S HN 0.544 nan 8.310 nan 0.000 0.471 197 K N 0.510 120.953 120.400 0.072 0.000 2.362 197 K HA 0.338 4.775 4.320 0.196 0.000 0.200 197 K C 1.072 177.609 176.600 -0.105 0.000 1.046 197 K CA 0.916 57.226 56.287 0.038 0.000 0.952 197 K CB -0.811 31.696 32.500 0.011 0.000 0.753 197 K HN 1.287 nan 8.250 nan 0.000 0.466 198 G N 0.602 109.228 108.800 -0.291 0.000 2.758 198 G HA2 -0.213 3.865 3.960 0.196 0.000 0.686 198 G HA3 -0.213 3.865 3.960 0.196 0.000 0.686 198 G C -0.466 174.202 174.900 -0.386 0.000 1.389 198 G CA -0.786 43.824 45.100 -0.817 0.000 0.845 198 G HN 0.064 nan 8.290 nan 0.000 0.572 199 T N 0.478 114.825 114.554 -0.345 0.000 2.829 199 T HA 0.339 4.807 4.350 0.196 0.000 0.293 199 T C 1.469 176.127 174.700 -0.071 0.000 0.970 199 T CA 1.116 63.130 62.100 -0.145 0.000 1.168 199 T CB -0.107 68.710 68.868 -0.085 0.000 0.911 199 T HN 1.986 nan 8.240 nan 0.000 0.535 200 c N 2.065 120.653 118.600 -0.020 0.000 4.326 200 c HA -0.134 4.554 4.570 0.196 0.000 0.284 200 c C 1.845 175.913 174.090 -0.037 0.000 1.419 200 c CA 0.427 56.762 56.329 0.010 0.000 1.920 200 c CB -2.553 40.008 42.510 0.085 0.000 1.306 200 c HN 1.664 nan 8.230 nan 0.000 0.786 201 G N -1.252 107.509 108.800 -0.066 0.000 2.147 201 G HA2 -0.161 3.916 3.960 0.196 0.000 0.244 201 G HA3 -0.161 3.916 3.960 0.196 0.000 0.244 201 G C 0.478 175.352 174.900 -0.043 0.000 1.005 201 G CA 0.500 45.571 45.100 -0.049 0.000 0.713 201 G HN 1.463 nan 8.290 nan 0.000 0.515 202 V N -0.553 119.297 119.914 -0.107 0.000 3.078 202 V HA 0.021 4.258 4.120 0.196 0.000 0.265 202 V C 1.930 178.094 176.094 0.116 0.000 1.122 202 V CA 2.085 64.365 62.300 -0.033 0.000 1.141 202 V CB -0.429 31.370 31.823 -0.041 0.000 0.735 202 V HN 0.684 nan 8.190 nan 0.000 0.498 203 Y N -0.382 119.930 120.300 0.019 0.000 2.457 203 Y HA 0.002 4.667 4.550 0.192 0.000 0.263 203 Y C 2.445 178.347 175.900 0.003 0.000 1.164 203 Y CA 0.280 58.378 58.100 -0.003 0.000 1.274 203 Y CB -0.021 38.426 38.460 -0.021 0.000 1.097 203 Y HN 0.449 nan 8.280 nan 0.000 0.523 204 T N -2.771 111.875 114.554 0.154 0.000 2.904 204 T HA -0.081 4.387 4.350 0.196 0.000 0.267 204 T C 0.884 175.675 174.700 0.152 0.000 1.059 204 T CA 0.855 63.032 62.100 0.128 0.000 1.137 204 T CB 0.026 68.953 68.868 0.098 0.000 0.879 204 T HN 0.071 nan 8.240 nan 0.000 0.467 205 S N 0.412 116.210 115.700 0.163 0.000 2.511 205 S HA 0.537 5.124 4.470 0.196 0.000 0.233 205 S C -1.309 173.409 174.600 0.197 0.000 1.104 205 S CA -0.705 57.630 58.200 0.225 0.000 1.129 205 S CB 0.731 64.108 63.200 0.295 0.000 1.159 205 S HN 0.360 nan 8.310 nan 0.000 0.451 206 S N 3.737 119.445 115.700 0.013 0.000 2.500 206 S HA 0.838 5.426 4.470 0.196 0.000 0.301 206 S C -1.284 173.201 174.600 -0.192 0.000 1.092 206 S CA -0.429 57.786 58.200 0.025 0.000 1.030 206 S CB 0.822 64.032 63.200 0.017 0.000 1.031 206 S HN 0.587 nan 8.310 nan 0.000 0.483 207 F N 2.236 122.314 119.950 0.212 0.000 2.601 207 F HA 0.698 5.359 4.527 0.223 0.000 0.309 207 F C -0.644 175.282 175.800 0.209 0.000 1.089 207 F CA -1.083 57.025 58.000 0.180 0.000 0.940 207 F CB 1.626 40.721 39.000 0.158 0.000 1.273 207 F HN 0.641 nan 8.300 nan 0.000 0.450 208 F N 1.020 121.170 119.950 0.334 0.000 2.588 208 F HA 0.870 5.512 4.527 0.191 0.000 0.310 208 F C -3.239 172.697 175.800 0.227 0.000 1.082 208 F CA -2.874 55.247 58.000 0.201 0.000 0.929 208 F CB 1.522 40.584 39.000 0.103 0.000 1.254 208 F HN 0.075 nan 8.300 nan 0.000 0.455 209 P HA 0.451 nan 4.420 nan 0.000 0.276 209 P C -0.918 176.565 177.300 0.305 0.000 1.244 209 P CA -0.197 63.062 63.100 0.264 0.000 0.801 209 P CB 2.211 34.010 31.700 0.165 0.000 1.006 210 I N 0.997 121.694 120.570 0.211 0.000 2.498 210 I HA 0.386 4.674 4.170 0.196 0.000 0.290 210 I C 0.444 176.633 176.117 0.121 0.000 1.032 210 I CA -0.582 60.826 61.300 0.180 0.000 1.073 210 I CB 2.378 40.463 38.000 0.142 0.000 1.251 210 I HN 0.199 nan 8.210 nan 0.000 0.426 211 K N 4.804 125.262 120.400 0.098 0.000 2.579 211 K HA 0.625 5.063 4.320 0.196 0.000 0.225 211 K C -0.651 175.984 176.600 0.058 0.000 0.992 211 K CA -0.244 56.087 56.287 0.073 0.000 1.018 211 K CB 1.186 33.723 32.500 0.061 0.000 1.249 211 K HN 0.873 nan 8.250 nan 0.000 0.489 212 G N 0.000 108.831 108.800 0.051 0.000 5.446 212 G HA2 0.000 4.078 3.960 0.196 0.000 0.244 212 G HA3 0.000 4.078 3.960 0.196 0.000 0.244 212 G CA 0.000 45.122 45.100 0.037 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925