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_B 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 0.000 175.940 175.900 0.067 0.000 1.272 1 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 1 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 2 P HA 0.388 nan 4.420 nan 0.000 0.272 2 P C 0.886 178.333 177.300 0.244 0.000 1.230 2 P CA 0.431 63.594 63.100 0.105 0.000 0.788 2 P CB 0.867 32.577 31.700 0.016 0.000 0.949 3 E N 0.139 120.400 120.200 0.102 0.000 2.118 3 E HA -0.047 4.304 4.350 0.002 0.000 0.195 3 E C 0.979 177.690 176.600 0.186 0.000 0.992 3 E CA 1.565 58.056 56.400 0.151 0.000 0.804 3 E CB -0.412 29.313 29.700 0.042 0.000 0.741 3 E HN 0.679 nan 8.360 nan 0.000 0.458 4 S N -2.173 113.507 115.700 -0.034 0.000 2.607 4 S HA 0.744 5.215 4.470 0.002 0.000 0.273 4 S C -0.767 173.503 174.600 -0.550 0.000 1.148 4 S CA -0.382 57.617 58.200 -0.335 0.000 0.833 4 S CB 1.856 64.936 63.200 -0.200 0.000 1.130 4 S HN 0.703 nan 8.310 nan 0.000 0.470 5 I N 0.766 120.854 120.570 -0.803 0.000 2.842 5 I HA 0.537 4.708 4.170 0.002 0.000 0.297 5 I C -2.313 173.500 176.117 -0.507 0.000 1.380 5 I CA -0.276 60.622 61.300 -0.670 0.000 1.018 5 I CB 2.238 39.782 38.000 -0.759 0.000 1.311 5 I HN 0.871 nan 8.210 nan 0.000 0.439 6 D N 4.831 124.963 120.400 -0.446 0.000 2.375 6 D HA 0.213 4.854 4.640 0.002 0.000 0.241 6 D C -0.204 175.947 176.300 -0.249 0.000 1.361 6 D CA -0.257 53.596 54.000 -0.245 0.000 0.995 6 D CB 0.802 41.510 40.800 -0.153 0.000 1.312 6 D HN 0.483 nan 8.370 nan 0.000 0.576 7 W N 2.645 123.925 121.300 -0.034 0.000 2.525 7 W HA 0.013 4.674 4.660 0.002 0.000 0.259 7 W C 2.172 178.690 176.519 -0.000 0.000 1.253 7 W CA 0.063 57.402 57.345 -0.010 0.000 1.262 7 W CB 0.218 29.687 29.460 0.014 0.000 1.122 7 W HN 0.304 nan 8.180 nan 0.000 0.607 8 R N 0.349 120.945 120.500 0.161 0.000 2.081 8 R HA -0.159 4.182 4.340 0.002 0.000 0.235 8 R C 1.639 177.964 176.300 0.042 0.000 1.131 8 R CA 1.644 57.796 56.100 0.086 0.000 0.960 8 R CB -0.505 29.786 30.300 -0.015 0.000 0.856 8 R HN 0.307 nan 8.270 nan 0.000 0.436 9 E N 0.425 120.614 120.200 -0.018 0.000 2.347 9 E HA -0.096 4.255 4.350 0.002 0.000 0.196 9 E C 1.008 177.590 176.600 -0.030 0.000 1.008 9 E CA 0.701 57.075 56.400 -0.044 0.000 0.852 9 E CB 0.229 29.873 29.700 -0.092 0.000 0.783 9 E HN 0.259 nan 8.360 nan 0.000 0.505 10 K N -0.348 120.051 120.400 -0.001 0.000 2.410 10 K HA 0.127 4.448 4.320 0.002 0.000 0.200 10 K C 0.698 177.379 176.600 0.135 0.000 1.023 10 K CA 0.388 56.704 56.287 0.047 0.000 1.149 10 K CB 0.987 33.495 32.500 0.014 0.000 0.859 10 K HN 0.159 nan 8.250 nan 0.000 0.514 11 G N 1.403 110.272 108.800 0.114 0.000 2.160 11 G HA2 -0.333 3.628 3.960 0.002 0.000 0.251 11 G HA3 -0.333 3.628 3.960 0.002 0.000 0.251 11 G C 0.587 175.566 174.900 0.133 0.000 1.008 11 G CA 0.389 45.553 45.100 0.106 0.000 0.724 11 G HN 0.425 nan 8.290 nan 0.000 0.514 12 A N -1.013 121.925 122.820 0.197 0.000 2.387 12 A HA 0.685 5.006 4.320 0.002 0.000 0.234 12 A C 0.633 178.290 177.584 0.123 0.000 1.253 12 A CA 0.842 52.979 52.037 0.165 0.000 0.894 12 A CB 0.701 19.840 19.000 0.231 0.000 0.963 12 A HN 1.018 nan 8.150 nan 0.000 0.508 13 V N 1.540 121.541 119.914 0.144 0.000 2.483 13 V HA 0.373 4.494 4.120 0.002 0.000 0.297 13 V C 0.530 176.697 176.094 0.122 0.000 1.027 13 V CA -0.303 62.084 62.300 0.144 0.000 0.855 13 V CB 1.386 33.340 31.823 0.217 0.000 0.995 13 V HN 0.497 nan 8.190 nan 0.000 0.424 14 T N 3.735 118.345 114.554 0.094 0.000 2.754 14 T HA 0.479 4.830 4.350 0.002 0.000 0.286 14 T C -2.319 172.443 174.700 0.104 0.000 0.997 14 T CA -1.425 60.722 62.100 0.079 0.000 0.982 14 T CB 0.719 69.614 68.868 0.045 0.000 1.027 14 T HN 0.444 nan 8.240 nan 0.000 0.529 15 P HA 0.175 nan 4.420 nan 0.000 0.270 15 P C -0.474 176.878 177.300 0.086 0.000 1.227 15 P CA -0.536 62.626 63.100 0.102 0.000 0.788 15 P CB 0.170 31.918 31.700 0.080 0.000 0.926 16 V N 2.423 122.389 119.914 0.088 0.000 2.572 16 V HA 0.022 4.143 4.120 0.002 0.000 0.291 16 V C 0.833 176.946 176.094 0.032 0.000 1.039 16 V CA 0.553 62.867 62.300 0.022 0.000 1.055 16 V CB -0.150 31.680 31.823 0.011 0.000 0.969 16 V HN 0.472 nan 8.190 nan 0.000 0.482 17 K N 3.472 123.882 120.400 0.017 0.000 2.168 17 K HA 0.472 4.793 4.320 0.002 0.000 0.239 17 K C -0.336 176.228 176.600 -0.061 0.000 0.999 17 K CA -0.915 55.398 56.287 0.042 0.000 0.900 17 K CB 0.855 33.469 32.500 0.190 0.000 1.111 17 K HN 0.542 nan 8.250 nan 0.000 0.452 18 N N 1.596 120.250 118.700 -0.078 0.000 2.461 18 N HA 0.024 4.765 4.740 0.002 0.000 0.284 18 N C -0.073 175.280 175.510 -0.263 0.000 1.049 18 N CA -0.269 52.704 53.050 -0.128 0.000 0.889 18 N CB 1.531 40.023 38.487 0.009 0.000 1.365 18 N HN 0.688 nan 8.380 nan 0.000 0.499 19 Q N 1.634 121.106 119.800 -0.545 0.000 2.331 19 Q HA 0.124 4.465 4.340 0.002 0.000 0.203 19 Q C -0.333 175.681 176.000 0.023 0.000 0.944 19 Q CA 0.277 55.730 55.803 -0.585 0.000 0.892 19 Q CB 0.021 28.201 28.738 -0.929 0.000 0.983 19 Q HN 0.325 nan 8.270 nan 0.000 0.482 20 N N 3.124 121.804 118.700 -0.033 0.000 2.395 20 N HA 0.011 4.752 4.740 0.002 0.000 0.246 20 N C -1.883 173.648 175.510 0.036 0.000 1.246 20 N CA -0.926 52.103 53.050 -0.035 0.000 0.879 20 N CB 0.663 39.080 38.487 -0.117 0.000 1.098 20 N HN 0.224 nan 8.380 nan 0.000 0.444 21 P HA 0.103 nan 4.420 nan 0.000 0.262 21 P C 0.135 177.430 177.300 -0.008 0.000 1.304 21 P CA -0.098 62.981 63.100 -0.036 0.000 0.859 21 P CB -0.045 31.630 31.700 -0.041 0.000 1.310 22 c N 1.287 119.915 118.600 0.047 0.000 2.482 22 c HA 0.609 5.180 4.570 0.002 0.000 0.378 22 c C 1.590 175.744 174.090 0.107 0.000 1.284 22 c CA -0.198 56.182 56.329 0.084 0.000 1.826 22 c CB -1.302 41.278 42.510 0.117 0.000 2.473 22 c HN 0.371 nan 8.230 nan 0.000 0.562 23 G N 5.005 113.864 108.800 0.099 0.000 3.102 23 G HA2 0.272 4.233 3.960 0.002 0.000 0.264 23 G HA3 0.272 4.233 3.960 0.002 0.000 0.264 23 G C 0.773 175.796 174.900 0.205 0.000 0.788 23 G CA 0.352 45.525 45.100 0.122 0.000 2.029 23 G HN 1.207 nan 8.290 nan 0.000 0.608 24 S N -0.846 114.939 115.700 0.142 0.000 2.562 24 S HA 0.013 4.484 4.470 0.002 0.000 0.246 24 S C 1.935 176.400 174.600 -0.226 0.000 1.056 24 S CA 0.045 58.213 58.200 -0.053 0.000 1.042 24 S CB -0.811 62.376 63.200 -0.023 0.000 0.822 24 S HN 0.723 nan 8.310 nan 0.000 0.465 25 C N 0.612 119.931 119.300 0.031 0.000 2.413 25 C HA -0.060 4.401 4.460 0.002 0.000 0.277 25 C C 2.709 177.689 174.990 -0.017 0.000 1.265 25 C CA 0.555 59.598 59.018 0.042 0.000 1.752 25 C CB -2.049 25.793 27.740 0.171 0.000 1.998 25 C HN 0.900 nan 8.230 nan 0.000 0.489 26 W N 2.596 123.907 121.300 0.018 0.000 2.325 26 W HA -0.097 4.564 4.660 0.001 0.000 0.299 26 W C 2.148 178.638 176.519 -0.047 0.000 1.215 26 W CA 1.640 58.959 57.345 -0.043 0.000 1.244 26 W CB -1.500 27.901 29.460 -0.097 0.000 1.140 26 W HN 0.496 nan 8.180 nan 0.000 0.523 27 A N 0.530 122.801 122.820 -0.915 0.000 1.930 27 A HA 0.000 4.321 4.320 0.002 0.000 0.215 27 A C 1.857 179.126 177.584 -0.526 0.000 1.176 27 A CA 1.124 52.611 52.037 -0.918 0.000 0.632 27 A CB -1.307 16.834 19.000 -1.430 0.000 0.819 27 A HN 0.181 nan 8.150 nan 0.000 0.445 28 F N 0.156 119.834 119.950 -0.454 0.000 2.146 28 F HA -0.124 4.404 4.527 0.002 0.000 0.298 28 F C 2.956 178.617 175.800 -0.231 0.000 1.096 28 F CA 1.543 59.348 58.000 -0.325 0.000 1.275 28 F CB -0.433 38.378 39.000 -0.314 0.000 1.008 28 F HN 0.262 nan 8.300 nan 0.000 0.480 29 S N -0.670 115.013 115.700 -0.029 0.000 2.356 29 S HA -0.182 4.289 4.470 0.002 0.000 0.223 29 S C 2.175 176.755 174.600 -0.034 0.000 1.032 29 S CA 2.111 60.288 58.200 -0.037 0.000 1.005 29 S CB -0.568 62.615 63.200 -0.027 0.000 0.867 29 S HN 0.367 nan 8.310 nan 0.000 0.449 30 T N 1.647 116.171 114.554 -0.049 0.000 2.708 30 T HA -0.044 4.307 4.350 0.002 0.000 0.266 30 T C 1.856 176.509 174.700 -0.080 0.000 1.037 30 T CA 1.457 63.528 62.100 -0.049 0.000 1.146 30 T CB -0.551 68.291 68.868 -0.042 0.000 0.865 30 T HN 0.247 nan 8.240 nan 0.000 0.435 31 V N 1.754 121.577 119.914 -0.151 0.000 2.287 31 V HA -0.203 3.918 4.120 0.002 0.000 0.248 31 V C 2.884 178.911 176.094 -0.111 0.000 1.053 31 V CA 1.781 63.980 62.300 -0.169 0.000 1.027 31 V CB -1.181 30.465 31.823 -0.295 0.000 0.646 31 V HN 0.543 nan 8.190 nan 0.000 0.447 32 A N 0.487 123.253 122.820 -0.090 0.000 1.978 32 A HA -0.254 4.067 4.320 0.002 0.000 0.220 32 A C 2.488 180.051 177.584 -0.035 0.000 1.170 32 A CA 2.588 54.597 52.037 -0.046 0.000 0.636 32 A CB -0.942 18.044 19.000 -0.023 0.000 0.810 32 A HN 0.673 nan 8.150 nan 0.000 0.448 33 T N -2.040 112.498 114.554 -0.027 0.000 2.904 33 T HA -0.062 4.289 4.350 0.002 0.000 0.267 33 T C 1.727 176.411 174.700 -0.027 0.000 1.059 33 T CA 1.226 63.316 62.100 -0.016 0.000 1.137 33 T CB -0.371 68.522 68.868 0.042 0.000 0.879 33 T HN 0.201 nan 8.240 nan 0.000 0.467 34 I N 2.111 122.663 120.570 -0.030 0.000 2.202 34 I HA -0.059 4.112 4.170 0.002 0.000 0.242 34 I C 2.582 178.675 176.117 -0.040 0.000 1.091 34 I CA 1.227 62.510 61.300 -0.029 0.000 1.368 34 I CB -1.463 36.513 38.000 -0.041 0.000 1.058 34 I HN 0.420 nan 8.210 nan 0.000 0.410 35 E N 0.985 121.157 120.200 -0.047 0.000 2.070 35 E HA -0.200 4.151 4.350 0.002 0.000 0.197 35 E C 2.315 178.890 176.600 -0.042 0.000 1.004 35 E CA 1.428 57.807 56.400 -0.036 0.000 0.805 35 E CB -0.454 29.228 29.700 -0.029 0.000 0.744 35 E HN 0.599 nan 8.360 nan 0.000 0.451 36 G N 1.270 110.028 108.800 -0.070 0.000 2.453 36 G HA2 -0.266 3.695 3.960 0.002 0.000 0.215 36 G HA3 -0.266 3.695 3.960 0.002 0.000 0.215 36 G C 1.592 176.384 174.900 -0.179 0.000 1.201 36 G CA 0.678 45.692 45.100 -0.142 0.000 0.784 36 G HN 0.163 nan 8.290 nan 0.000 0.545 37 I N 1.390 121.874 120.570 -0.142 0.000 2.315 37 I HA -0.100 4.071 4.170 0.002 0.000 0.248 37 I C 2.258 178.343 176.117 -0.053 0.000 1.117 37 I CA 1.286 62.520 61.300 -0.110 0.000 1.404 37 I CB -0.436 37.541 38.000 -0.039 0.000 1.071 37 I HN 0.211 nan 8.210 nan 0.000 0.419 38 N N 0.682 119.363 118.700 -0.031 0.000 2.104 38 N HA -0.288 4.453 4.740 0.002 0.000 0.190 38 N C 1.907 177.416 175.510 -0.002 0.000 1.024 38 N CA 1.720 54.765 53.050 -0.007 0.000 0.853 38 N CB -0.202 38.282 38.487 -0.005 0.000 1.008 38 N HN 0.270 nan 8.380 nan 0.000 0.424 39 K N 0.617 121.011 120.400 -0.011 0.000 2.057 39 K HA 0.027 4.348 4.320 0.002 0.000 0.207 39 K C 1.806 178.420 176.600 0.023 0.000 1.049 39 K CA 1.283 57.578 56.287 0.014 0.000 0.931 39 K CB -0.468 32.048 32.500 0.026 0.000 0.714 39 K HN 0.305 nan 8.250 nan 0.000 0.440 40 I N 0.494 121.058 120.570 -0.009 0.000 2.226 40 I HA -0.246 3.925 4.170 0.002 0.000 0.245 40 I C 1.825 177.960 176.117 0.029 0.000 1.100 40 I CA 0.747 62.055 61.300 0.013 0.000 1.374 40 I CB -0.215 37.736 38.000 -0.082 0.000 1.057 40 I HN 0.166 nan 8.210 nan 0.000 0.413 41 I N 0.311 120.890 120.570 0.015 0.000 2.339 41 I HA -0.146 4.025 4.170 0.002 0.000 0.245 41 I C 2.690 178.826 176.117 0.031 0.000 1.096 41 I CA 2.052 63.367 61.300 0.026 0.000 1.408 41 I CB -1.524 36.491 38.000 0.025 0.000 1.092 41 I HN 0.340 nan 8.210 nan 0.000 0.423 42 T N -2.357 112.214 114.554 0.029 0.000 3.037 42 T HA 0.276 4.627 4.350 0.002 0.000 0.251 42 T C 1.604 176.323 174.700 0.032 0.000 1.079 42 T CA 0.789 62.908 62.100 0.031 0.000 1.067 42 T CB 0.469 69.356 68.868 0.031 0.000 0.948 42 T HN 0.468 nan 8.240 nan 0.000 0.496 43 G N 0.473 109.295 108.800 0.036 0.000 2.176 43 G HA2 -0.236 3.725 3.960 0.002 0.000 0.253 43 G HA3 -0.236 3.725 3.960 0.002 0.000 0.253 43 G C -0.033 174.890 174.900 0.038 0.000 0.979 43 G CA 0.149 45.273 45.100 0.041 0.000 0.641 43 G HN 0.828 nan 8.290 nan 0.000 0.530 44 Q N -0.759 119.061 119.800 0.033 0.000 2.271 44 Q HA 0.716 5.057 4.340 0.002 0.000 0.258 44 Q C -0.220 175.797 176.000 0.029 0.000 0.936 44 Q CA -0.644 55.177 55.803 0.031 0.000 0.909 44 Q CB 2.275 31.029 28.738 0.027 0.000 1.253 44 Q HN 0.839 nan 8.270 nan 0.000 0.440 45 L N 3.478 124.720 121.223 0.032 0.000 2.272 45 L HA 0.753 5.094 4.340 0.002 0.000 0.289 45 L C -0.978 175.907 176.870 0.026 0.000 1.032 45 L CA -0.425 54.434 54.840 0.031 0.000 0.810 45 L CB 1.102 43.186 42.059 0.043 0.000 1.205 45 L HN 0.736 nan 8.230 nan 0.000 0.422 46 I N 3.237 123.817 120.570 0.017 0.000 2.571 46 I HA 0.411 4.582 4.170 0.002 0.000 0.289 46 I C -0.552 175.566 176.117 0.002 0.000 1.115 46 I CA 0.081 61.389 61.300 0.013 0.000 1.045 46 I CB 2.298 40.306 38.000 0.013 0.000 1.238 46 I HN 0.526 nan 8.210 nan 0.000 0.424 47 S N 7.093 122.795 115.700 0.005 0.000 2.515 47 S HA 0.494 4.965 4.470 0.002 0.000 0.285 47 S C -0.050 174.534 174.600 -0.026 0.000 1.265 47 S CA -0.133 58.060 58.200 -0.011 0.000 1.079 47 S CB -0.173 63.027 63.200 0.000 0.000 0.877 47 S HN 0.459 nan 8.310 nan 0.000 0.493 48 L N 1.903 123.089 121.223 -0.062 0.000 2.299 48 L HA 0.567 4.908 4.340 0.002 0.000 0.268 48 L C 0.518 177.305 176.870 -0.137 0.000 1.012 48 L CA -0.792 54.002 54.840 -0.077 0.000 0.816 48 L CB 1.234 43.242 42.059 -0.085 0.000 1.355 48 L HN 0.446 nan 8.230 nan 0.000 0.457 49 S N -0.620 114.994 115.700 -0.142 0.000 2.404 49 S HA 0.178 4.649 4.470 0.002 0.000 0.309 49 S C 0.462 174.839 174.600 -0.371 0.000 1.076 49 S CA -0.519 57.553 58.200 -0.213 0.000 1.095 49 S CB 0.598 63.711 63.200 -0.146 0.000 0.972 49 S HN 0.577 nan 8.310 nan 0.000 0.484 50 E N 2.876 122.761 120.200 -0.525 0.000 2.150 50 E HA -0.112 4.239 4.350 0.002 0.000 0.193 50 E C 1.842 178.134 176.600 -0.512 0.000 0.985 50 E CA 0.767 56.739 56.400 -0.713 0.000 0.814 50 E CB -0.040 28.832 29.700 -1.380 0.000 0.752 50 E HN 0.670 nan 8.360 nan 0.000 0.466 51 Q N 0.979 120.560 119.800 -0.364 0.000 2.124 51 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 51 Q C 1.912 177.500 176.000 -0.687 0.000 0.977 51 Q CA 1.807 57.410 55.803 -0.335 0.000 0.850 51 Q CB -0.072 28.561 28.738 -0.175 0.000 0.901 51 Q HN 0.405 nan 8.270 nan 0.000 0.429 52 E N -0.471 119.135 120.200 -0.990 0.000 2.038 52 E HA -0.210 4.141 4.350 0.002 0.000 0.195 52 E C 1.827 178.119 176.600 -0.513 0.000 1.000 52 E CA 1.579 57.465 56.400 -0.856 0.000 0.803 52 E CB -0.241 29.185 29.700 -0.457 0.000 0.750 52 E HN 0.466 nan 8.360 nan 0.000 0.448 53 L N 0.454 121.374 121.223 -0.506 0.000 2.042 53 L HA -0.188 4.153 4.340 0.002 0.000 0.210 53 L C 2.772 179.519 176.870 -0.205 0.000 1.076 53 L CA 0.560 55.110 54.840 -0.484 0.000 0.749 53 L CB -0.664 41.158 42.059 -0.394 0.000 0.893 53 L HN 0.295 nan 8.230 nan 0.000 0.432 54 L N 0.337 121.414 121.223 -0.244 0.000 2.012 54 L HA -0.228 4.113 4.340 0.002 0.000 0.210 54 L C 2.016 178.905 176.870 0.031 0.000 1.073 54 L CA 1.994 56.813 54.840 -0.035 0.000 0.748 54 L CB -0.660 41.355 42.059 -0.073 0.000 0.891 54 L HN 0.196 nan 8.230 nan 0.000 0.431 55 D N -1.734 118.633 120.400 -0.055 0.000 2.234 55 D HA -0.054 4.587 4.640 0.002 0.000 0.205 55 D C 1.975 178.285 176.300 0.018 0.000 0.962 55 D CA 1.371 55.381 54.000 0.016 0.000 0.855 55 D CB -0.032 40.821 40.800 0.088 0.000 0.951 55 D HN 0.446 nan 8.370 nan 0.000 0.500 56 c N 0.029 118.588 118.600 -0.069 0.000 3.097 56 c HA 0.176 4.747 4.570 0.002 0.000 0.335 56 c C 0.943 174.969 174.090 -0.107 0.000 1.283 56 c CA -0.619 55.684 56.329 -0.044 0.000 1.778 56 c CB 0.818 43.327 42.510 -0.001 0.000 2.365 56 c HN 0.094 nan 8.230 nan 0.000 0.627 57 E N 2.312 122.366 120.200 -0.243 0.000 1.986 57 E HA 0.209 4.560 4.350 0.002 0.000 0.264 57 E C 0.175 176.733 176.600 -0.070 0.000 1.023 57 E CA 0.053 56.365 56.400 -0.146 0.000 0.834 57 E CB 0.142 29.730 29.700 -0.186 0.000 1.111 57 E HN 0.519 nan 8.360 nan 0.000 0.417 58 R N 2.858 123.334 120.500 -0.040 0.000 2.507 58 R HA 0.233 4.574 4.340 0.002 0.000 0.298 58 R C 1.365 177.609 176.300 -0.093 0.000 0.999 58 R CA -0.124 55.943 56.100 -0.055 0.000 1.082 58 R CB 0.553 30.855 30.300 0.004 0.000 1.246 58 R HN 0.225 nan 8.270 nan 0.000 0.553 59 R N 0.183 120.604 120.500 -0.131 0.000 2.127 59 R HA 0.103 4.444 4.340 0.002 0.000 0.217 59 R C 0.630 176.740 176.300 -0.317 0.000 1.074 59 R CA 0.461 56.474 56.100 -0.145 0.000 0.991 59 R CB 0.219 30.451 30.300 -0.113 0.000 0.895 59 R HN -0.017 nan 8.270 nan 0.000 0.450 60 S N 0.388 115.780 115.700 -0.513 0.000 2.596 60 S HA 0.053 4.524 4.470 0.002 0.000 0.260 60 S C 0.203 174.268 174.600 -0.892 0.000 1.336 60 S CA -0.228 57.334 58.200 -1.064 0.000 0.993 60 S CB 0.414 62.575 63.200 -1.731 0.000 0.923 60 S HN 0.344 nan 8.310 nan 0.000 0.567 61 H N 0.880 119.694 119.070 -0.427 0.000 2.507 61 H HA 0.314 4.872 4.556 0.002 0.000 0.281 61 H C 1.396 176.720 175.328 -0.007 0.000 1.160 61 H CA 0.269 56.220 56.048 -0.162 0.000 0.981 61 H CB -0.560 29.110 29.762 -0.154 0.000 1.665 61 H HN 0.885 nan 8.280 nan 0.000 0.554 62 G N 0.662 109.568 108.800 0.177 0.000 2.629 62 G HA2 -0.411 3.550 3.960 0.002 0.000 0.313 62 G HA3 -0.411 3.550 3.960 0.002 0.000 0.313 62 G C 1.340 176.484 174.900 0.405 0.000 1.217 62 G CA 0.616 45.912 45.100 0.326 0.000 0.994 62 G HN 0.527 nan 8.290 nan 0.000 0.549 63 c N 1.116 119.859 118.600 0.239 0.000 2.576 63 c HA 0.282 4.853 4.570 0.002 0.000 0.267 63 c C 1.653 175.845 174.090 0.169 0.000 1.364 63 c CA 0.740 57.188 56.329 0.198 0.000 1.723 63 c CB -0.902 41.675 42.510 0.112 0.000 1.778 63 c HN 0.539 nan 8.230 nan 0.000 0.572 64 D N 0.591 121.088 120.400 0.163 0.000 2.340 64 D HA 0.309 4.950 4.640 0.002 0.000 0.217 64 D C 1.187 177.549 176.300 0.103 0.000 1.081 64 D CA 0.944 55.004 54.000 0.101 0.000 0.842 64 D CB 0.279 41.111 40.800 0.053 0.000 0.934 64 D HN 0.564 nan 8.370 nan 0.000 0.511 65 G N -0.849 108.064 108.800 0.189 0.000 2.603 65 G HA2 0.311 4.272 3.960 0.002 0.000 0.686 65 G HA3 0.311 4.272 3.960 0.002 0.000 0.686 65 G C -0.030 174.595 174.900 -0.459 0.000 1.286 65 G CA -0.606 44.555 45.100 0.103 0.000 0.871 65 G HN 0.535 nan 8.290 nan 0.000 0.568 66 G N -1.703 106.567 108.800 -0.884 0.000 2.494 66 G HA2 0.762 4.724 3.960 0.002 0.000 0.308 66 G HA3 0.762 4.724 3.960 0.002 0.000 0.308 66 G C -1.867 172.336 174.900 -1.161 0.000 1.263 66 G CA -0.202 43.860 45.100 -1.731 0.000 0.840 66 G HN 1.301 nan 8.290 nan 0.000 0.479 67 Y N -0.038 119.932 120.300 -0.550 0.000 2.499 67 Y HA 0.502 5.053 4.550 0.002 0.000 0.347 67 Y C 1.532 177.319 175.900 -0.189 0.000 0.987 67 Y CA -0.784 57.149 58.100 -0.277 0.000 1.044 67 Y CB 2.287 40.558 38.460 -0.315 0.000 1.245 67 Y HN 0.539 nan 8.280 nan 0.000 0.461 68 Q N 0.302 120.080 119.800 -0.037 0.000 2.046 68 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 68 Q C 1.835 177.533 176.000 -0.503 0.000 0.975 68 Q CA 2.300 57.971 55.803 -0.220 0.000 0.836 68 Q CB -0.071 28.515 28.738 -0.253 0.000 0.896 68 Q HN 0.989 nan 8.270 nan 0.000 0.428 69 T N -0.806 113.376 114.554 -0.619 0.000 2.674 69 T HA -0.195 4.156 4.350 0.002 0.000 0.265 69 T C 2.188 176.629 174.700 -0.431 0.000 1.039 69 T CA 1.856 63.556 62.100 -0.667 0.000 1.150 69 T CB -1.159 67.470 68.868 -0.399 0.000 0.864 69 T HN 0.457 nan 8.240 nan 0.000 0.427 70 T N 1.384 115.797 114.554 -0.235 0.000 2.821 70 T HA -0.126 4.225 4.350 0.002 0.000 0.267 70 T C 2.366 177.024 174.700 -0.068 0.000 1.046 70 T CA 1.627 63.651 62.100 -0.127 0.000 1.139 70 T CB -0.949 67.854 68.868 -0.108 0.000 0.871 70 T HN 0.626 nan 8.240 nan 0.000 0.454 71 S N 1.887 117.548 115.700 -0.064 0.000 2.371 71 S HA 0.085 4.556 4.470 0.002 0.000 0.224 71 S C 2.095 176.692 174.600 -0.005 0.000 1.029 71 S CA 0.622 58.865 58.200 0.071 0.000 0.978 71 S CB -0.946 62.418 63.200 0.273 0.000 0.833 71 S HN 0.449 nan 8.310 nan 0.000 0.466 72 L N 1.051 122.144 121.223 -0.218 0.000 2.017 72 L HA -0.117 4.224 4.340 0.002 0.000 0.208 72 L C 3.140 179.910 176.870 -0.166 0.000 1.073 72 L CA 1.665 56.322 54.840 -0.304 0.000 0.745 72 L CB -0.591 41.018 42.059 -0.750 0.000 0.894 72 L HN 0.338 nan 8.230 nan 0.000 0.432 73 Q N -0.612 119.079 119.800 -0.181 0.000 2.096 73 Q HA -0.295 4.046 4.340 0.002 0.000 0.204 73 Q C 2.047 178.090 176.000 0.071 0.000 0.982 73 Q CA 1.948 57.786 55.803 0.059 0.000 0.850 73 Q CB -0.619 28.168 28.738 0.080 0.000 0.901 73 Q HN 0.530 nan 8.270 nan 0.000 0.422 74 Y N -0.516 119.769 120.300 -0.025 0.000 2.114 74 Y HA -0.255 4.296 4.550 0.002 0.000 0.282 74 Y C 1.870 177.769 175.900 -0.001 0.000 1.165 74 Y CA 2.027 60.125 58.100 -0.003 0.000 1.148 74 Y CB -0.174 38.288 38.460 0.004 0.000 0.972 74 Y HN 0.038 nan 8.280 nan 0.000 0.504 75 V N -0.994 118.994 119.914 0.123 0.000 2.407 75 V HA -0.302 3.819 4.120 0.002 0.000 0.248 75 V C 2.322 178.414 176.094 -0.004 0.000 1.055 75 V CA 1.546 63.863 62.300 0.029 0.000 1.049 75 V CB -1.043 30.805 31.823 0.043 0.000 0.662 75 V HN 0.362 nan 8.190 nan 0.000 0.455 76 V N 0.596 120.536 119.914 0.044 0.000 2.252 76 V HA -0.305 3.816 4.120 0.002 0.000 0.249 76 V C 2.326 178.442 176.094 0.037 0.000 1.056 76 V CA 2.463 64.808 62.300 0.075 0.000 1.022 76 V CB -0.796 31.093 31.823 0.111 0.000 0.641 76 V HN 0.516 nan 8.190 nan 0.000 0.445 77 D N -0.078 120.296 120.400 -0.043 0.000 2.117 77 D HA -0.089 4.552 4.640 0.002 0.000 0.198 77 D C 1.879 178.110 176.300 -0.114 0.000 0.982 77 D CA 1.313 55.261 54.000 -0.086 0.000 0.828 77 D CB -0.230 40.491 40.800 -0.131 0.000 0.967 77 D HN 0.467 nan 8.370 nan 0.000 0.464 78 N N -0.721 117.813 118.700 -0.275 0.000 2.210 78 N HA 0.190 4.931 4.740 0.002 0.000 0.203 78 N C 1.048 176.416 175.510 -0.236 0.000 1.175 78 N CA 0.695 53.563 53.050 -0.304 0.000 0.894 78 N CB 2.034 40.054 38.487 -0.778 0.000 1.041 78 N HN 0.157 nan 8.380 nan 0.000 0.506 79 G N 1.345 109.976 108.800 -0.282 0.000 2.804 79 G HA2 -0.215 3.746 3.960 0.002 0.000 0.230 79 G HA3 -0.215 3.746 3.960 0.002 0.000 0.230 79 G C -0.856 173.821 174.900 -0.371 0.000 1.386 79 G CA -0.129 44.586 45.100 -0.642 0.000 0.875 79 G HN 0.255 nan 8.290 nan 0.000 0.557 80 V N 1.089 120.776 119.914 -0.377 0.000 2.808 80 V HA 0.639 4.760 4.120 0.002 0.000 0.308 80 V C 0.366 176.339 176.094 -0.203 0.000 1.099 80 V CA -0.908 61.292 62.300 -0.166 0.000 0.920 80 V CB 1.698 33.479 31.823 -0.070 0.000 1.014 80 V HN 1.040 nan 8.190 nan 0.000 0.425 81 H N 2.331 121.385 119.070 -0.026 0.000 2.660 81 H HA 0.295 4.852 4.556 0.002 0.000 0.374 81 H C 0.404 175.727 175.328 -0.008 0.000 1.291 81 H CA 0.735 56.791 56.048 0.014 0.000 1.437 81 H CB 1.396 31.240 29.762 0.136 0.000 1.509 81 H HN 0.861 nan 8.280 nan 0.000 0.614 82 T N -2.091 112.563 114.554 0.167 0.000 2.828 82 T HA 0.023 4.374 4.350 0.002 0.000 0.290 82 T C 1.277 176.028 174.700 0.084 0.000 1.019 82 T CA -0.681 61.468 62.100 0.081 0.000 1.031 82 T CB 1.223 70.133 68.868 0.070 0.000 1.001 82 T HN 0.694 nan 8.240 nan 0.000 0.531 83 E N 0.093 120.314 120.200 0.035 0.000 2.110 83 E HA -0.171 4.180 4.350 0.002 0.000 0.193 83 E C 2.505 179.144 176.600 0.066 0.000 0.988 83 E CA 0.649 57.068 56.400 0.032 0.000 0.804 83 E CB 0.039 29.738 29.700 -0.001 0.000 0.745 83 E HN 0.519 nan 8.360 nan 0.000 0.458 84 R N 0.387 120.920 120.500 0.056 0.000 2.096 84 R HA -0.094 4.248 4.340 0.002 0.000 0.235 84 R C 1.954 178.283 176.300 0.049 0.000 1.127 84 R CA 1.629 57.759 56.100 0.050 0.000 0.968 84 R CB -0.583 29.742 30.300 0.041 0.000 0.861 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 E N -1.637 118.599 120.200 0.060 0.000 2.216 85 E HA -0.008 4.343 4.350 0.002 0.000 0.192 85 E C -0.057 176.551 176.600 0.014 0.000 0.988 85 E CA 0.796 57.207 56.400 0.018 0.000 0.834 85 E CB 0.154 29.869 29.700 0.026 0.000 0.772 85 E HN 0.641 nan 8.360 nan 0.000 0.479 86 Y N 0.693 120.963 120.300 -0.050 0.000 2.544 86 Y HA 0.232 4.783 4.550 0.002 0.000 0.347 86 Y C -2.568 173.325 175.900 -0.012 0.000 1.089 86 Y CA -2.496 55.573 58.100 -0.053 0.000 1.230 86 Y CB 1.447 39.869 38.460 -0.063 0.000 1.101 86 Y HN -0.076 nan 8.280 nan 0.000 0.641 87 P HA -0.011 nan 4.420 nan 0.000 0.274 87 P C -1.115 176.306 177.300 0.202 0.000 1.237 87 P CA 0.033 63.232 63.100 0.166 0.000 0.793 87 P CB 0.715 32.483 31.700 0.114 0.000 0.977 88 Y N 1.236 121.554 120.300 0.029 0.000 2.442 88 Y HA 0.068 4.619 4.550 0.001 0.000 0.330 88 Y C 1.119 177.047 175.900 0.046 0.000 1.129 88 Y CA 0.413 58.525 58.100 0.020 0.000 1.365 88 Y CB 0.423 38.916 38.460 0.055 0.000 1.233 88 Y HN 0.464 nan 8.280 nan 0.000 0.529 89 E N 3.109 123.073 120.200 -0.392 0.000 2.562 89 E HA 0.110 4.461 4.350 0.002 0.000 0.214 89 E C -0.022 176.290 176.600 -0.480 0.000 0.979 89 E CA 0.002 56.212 56.400 -0.316 0.000 1.002 89 E CB 0.304 29.929 29.700 -0.125 0.000 1.048 89 E HN 0.726 nan 8.360 nan 0.000 0.488 90 K N 0.914 120.691 120.400 -1.038 0.000 3.274 90 K HA -0.250 4.071 4.320 0.002 0.000 0.300 90 K C -0.508 175.924 176.600 -0.279 0.000 1.230 90 K CA 1.347 57.224 56.287 -0.684 0.000 0.884 90 K CB -1.357 30.942 32.500 -0.335 0.000 1.242 90 K HN 0.261 nan 8.250 nan 0.000 0.467 91 K N -0.923 119.337 120.400 -0.233 0.000 2.587 91 K HA 0.276 4.597 4.320 0.002 0.000 0.276 91 K C -1.274 175.300 176.600 -0.044 0.000 0.956 91 K CA -1.198 55.038 56.287 -0.086 0.000 0.857 91 K CB 1.481 33.944 32.500 -0.063 0.000 1.431 91 K HN 0.020 nan 8.250 nan 0.000 0.420 92 Q N 0.849 120.655 119.800 0.010 0.000 2.314 92 Q HA 0.477 4.818 4.340 0.002 0.000 0.258 92 Q C -0.576 175.441 176.000 0.028 0.000 0.954 92 Q CA 0.107 55.930 55.803 0.034 0.000 0.890 92 Q CB 1.008 29.784 28.738 0.062 0.000 1.210 92 Q HN 0.784 nan 8.270 nan 0.000 0.410 93 G N 2.570 111.396 108.800 0.043 0.000 2.866 93 G HA2 0.313 4.274 3.960 0.002 0.000 0.289 93 G HA3 0.313 4.274 3.960 0.002 0.000 0.289 93 G C -1.467 173.473 174.900 0.065 0.000 1.396 93 G CA -1.049 44.079 45.100 0.046 0.000 0.848 93 G HN 0.740 nan 8.290 nan 0.000 0.515 94 R N -0.913 119.621 120.500 0.056 0.000 2.638 94 R HA 0.127 4.468 4.340 0.002 0.000 0.268 94 R C 0.129 176.490 176.300 0.102 0.000 1.006 94 R CA -0.126 56.011 56.100 0.061 0.000 1.088 94 R CB 0.017 30.339 30.300 0.037 0.000 0.950 94 R HN 0.481 nan 8.270 nan 0.000 0.419 95 c N 5.200 123.866 118.600 0.111 0.000 2.624 95 c HA 0.239 4.810 4.570 0.002 0.000 0.397 95 c C 0.991 175.169 174.090 0.145 0.000 1.331 95 c CA -0.292 56.139 56.329 0.170 0.000 1.716 95 c CB -0.633 41.969 42.510 0.154 0.000 2.452 95 c HN 0.910 nan 8.230 nan 0.000 0.586 96 R N 3.897 124.496 120.500 0.166 0.000 2.509 96 R HA 0.204 4.545 4.340 0.002 0.000 0.300 96 R C 1.855 178.131 176.300 -0.040 0.000 0.985 96 R CA 0.505 56.572 56.100 -0.055 0.000 1.092 96 R CB 0.166 30.276 30.300 -0.318 0.000 1.237 96 R HN 0.835 nan 8.270 nan 0.000 0.546 97 A N 1.415 124.386 122.820 0.250 0.000 1.892 97 A HA -0.237 4.084 4.320 0.002 0.000 0.218 97 A C 1.782 179.518 177.584 0.253 0.000 1.188 97 A CA 1.591 53.846 52.037 0.363 0.000 0.631 97 A CB -0.106 19.167 19.000 0.455 0.000 0.822 97 A HN 0.080 nan 8.150 nan 0.000 0.447 98 K N -0.064 120.435 120.400 0.165 0.000 2.211 98 K HA -0.065 4.256 4.320 0.002 0.000 0.203 98 K C 1.098 177.737 176.600 0.065 0.000 1.050 98 K CA 1.275 57.634 56.287 0.120 0.000 0.945 98 K CB -0.077 32.477 32.500 0.089 0.000 0.732 98 K HN 0.470 nan 8.250 nan 0.000 0.451 99 D N 0.203 120.608 120.400 0.009 0.000 2.317 99 D HA -0.048 4.593 4.640 0.002 0.000 0.211 99 D C -0.095 176.158 176.300 -0.079 0.000 0.966 99 D CA 0.743 54.718 54.000 -0.042 0.000 0.876 99 D CB 0.123 40.874 40.800 -0.080 0.000 0.927 99 D HN -0.039 nan 8.370 nan 0.000 0.519 100 K N 1.081 121.407 120.400 -0.123 0.000 2.285 100 K HA 0.389 4.710 4.320 0.002 0.000 0.286 100 K C 0.335 176.936 176.600 0.002 0.000 1.072 100 K CA -0.137 56.022 56.287 -0.214 0.000 0.913 100 K CB 0.895 32.984 32.500 -0.686 0.000 1.067 100 K HN -0.042 nan 8.250 nan 0.000 0.479 101 K N 1.325 121.732 120.400 0.012 0.000 2.168 101 K HA 0.725 5.046 4.320 0.002 0.000 0.258 101 K C 0.483 177.149 176.600 0.111 0.000 1.010 101 K CA 0.028 56.363 56.287 0.080 0.000 0.929 101 K CB 0.647 33.170 32.500 0.039 0.000 0.998 101 K HN 0.869 nan 8.250 nan 0.000 0.479 102 G N 0.776 109.667 108.800 0.152 0.000 2.335 102 G HA2 0.317 4.279 3.960 0.002 0.000 0.592 102 G HA3 0.317 4.279 3.960 0.002 0.000 0.592 102 G C -3.229 171.771 174.900 0.165 0.000 1.442 102 G CA -0.475 44.722 45.100 0.163 0.000 0.976 102 G HN 0.766 nan 8.290 nan 0.000 0.652 103 P HA 0.455 nan 4.420 nan 0.000 0.280 103 P C -0.385 176.901 177.300 -0.023 0.000 1.244 103 P CA -0.144 62.987 63.100 0.053 0.000 0.784 103 P CB 1.029 32.760 31.700 0.051 0.000 0.913 104 K N 1.046 121.373 120.400 -0.121 0.000 2.166 104 K HA 0.544 4.865 4.320 0.002 0.000 0.245 104 K C -0.829 175.599 176.600 -0.287 0.000 0.967 104 K CA -1.074 55.007 56.287 -0.344 0.000 0.863 104 K CB 1.766 33.882 32.500 -0.641 0.000 1.107 104 K HN 0.135 nan 8.250 nan 0.000 0.436 105 V N 3.158 122.870 119.914 -0.336 0.000 2.370 105 V HA 0.279 4.400 4.120 0.002 0.000 0.283 105 V C -1.030 174.864 176.094 -0.334 0.000 1.023 105 V CA -0.693 61.485 62.300 -0.203 0.000 0.857 105 V CB 0.376 32.137 31.823 -0.102 0.000 0.985 105 V HN 0.563 nan 8.190 nan 0.000 0.443 106 Y N 5.016 125.299 120.300 -0.029 0.000 2.457 106 Y HA 0.737 5.288 4.550 0.002 0.000 0.333 106 Y C 0.407 176.303 175.900 -0.007 0.000 1.119 106 Y CA -0.791 57.293 58.100 -0.026 0.000 1.143 106 Y CB 1.732 40.174 38.460 -0.031 0.000 1.230 106 Y HN 0.628 nan 8.280 nan 0.000 0.469 107 I N -2.050 118.617 120.570 0.161 0.000 2.846 107 I HA 0.584 4.755 4.170 0.002 0.000 0.307 107 I C 0.552 176.740 176.117 0.118 0.000 1.053 107 I CA -0.777 60.595 61.300 0.120 0.000 1.050 107 I CB 2.462 40.522 38.000 0.099 0.000 1.239 107 I HN 0.666 nan 8.210 nan 0.000 0.439 108 T N -0.442 114.167 114.554 0.092 0.000 3.037 108 T HA 0.590 4.941 4.350 0.002 0.000 0.252 108 T C 0.710 175.447 174.700 0.061 0.000 1.073 108 T CA 0.300 62.438 62.100 0.064 0.000 1.091 108 T CB 0.067 68.960 68.868 0.042 0.000 0.935 108 T HN 1.154 nan 8.240 nan 0.000 0.488 109 G N 0.313 109.166 108.800 0.089 0.000 2.489 109 G HA2 0.528 4.489 3.960 0.002 0.000 0.305 109 G HA3 0.528 4.489 3.960 0.002 0.000 0.305 109 G C -2.176 172.824 174.900 0.166 0.000 1.311 109 G CA -0.726 44.420 45.100 0.078 0.000 0.813 109 G HN 0.607 nan 8.290 nan 0.000 0.480 110 Y N -2.434 117.861 120.300 -0.007 0.000 2.597 110 Y HA 0.862 5.413 4.550 0.002 0.000 0.340 110 Y C -0.652 175.185 175.900 -0.105 0.000 1.097 110 Y CA -1.330 56.744 58.100 -0.042 0.000 1.037 110 Y CB 1.198 39.658 38.460 -0.000 0.000 1.305 110 Y HN 0.538 nan 8.280 nan 0.000 0.463 111 K N 1.055 121.308 120.400 -0.244 0.000 2.340 111 K HA 0.495 4.816 4.320 0.002 0.000 0.244 111 K C -2.116 174.331 176.600 -0.256 0.000 0.973 111 K CA -0.966 55.076 56.287 -0.409 0.000 0.828 111 K CB 2.540 34.624 32.500 -0.693 0.000 1.226 111 K HN 0.740 nan 8.250 nan 0.000 0.437 112 Y N 0.499 120.616 120.300 -0.305 0.000 2.330 112 Y HA 0.482 5.033 4.550 0.002 0.000 0.336 112 Y C -0.334 175.374 175.900 -0.320 0.000 1.036 112 Y CA -1.260 56.581 58.100 -0.432 0.000 1.125 112 Y CB 0.884 39.147 38.460 -0.329 0.000 1.194 112 Y HN 0.351 nan 8.280 nan 0.000 0.469 113 V N 9.121 128.613 119.914 -0.703 0.000 2.555 113 V HA 0.216 4.337 4.120 0.002 0.000 0.286 113 V C -2.053 173.455 176.094 -0.976 0.000 1.044 113 V CA -1.821 60.167 62.300 -0.520 0.000 1.026 113 V CB 0.623 32.298 31.823 -0.247 0.000 0.981 113 V HN 0.741 nan 8.190 nan 0.000 0.480 114 P HA 0.113 nan 4.420 nan 0.000 0.261 114 P C -0.211 176.854 177.300 -0.392 0.000 1.183 114 P CA 0.377 63.212 63.100 -0.442 0.000 0.761 114 P CB 0.367 31.942 31.700 -0.208 0.000 0.785 115 A N 4.004 126.640 122.820 -0.307 0.000 2.313 115 A HA 0.310 4.631 4.320 0.002 0.000 0.261 115 A C 0.644 178.197 177.584 -0.051 0.000 1.090 115 A CA -0.317 51.633 52.037 -0.144 0.000 0.807 115 A CB -0.339 18.681 19.000 0.033 0.000 1.055 115 A HN 0.648 nan 8.150 nan 0.000 0.492 116 N N -0.409 118.308 118.700 0.028 0.000 2.735 116 N HA -0.175 4.566 4.740 0.002 0.000 0.248 116 N C -0.971 174.553 175.510 0.023 0.000 1.083 116 N CA 1.874 54.981 53.050 0.096 0.000 0.703 116 N CB -1.046 37.489 38.487 0.080 0.000 1.005 116 N HN 0.828 nan 8.380 nan 0.000 0.550 117 D N -0.941 119.374 120.400 -0.141 0.000 2.736 117 D HA 0.212 4.853 4.640 0.002 0.000 0.243 117 D C 0.820 176.775 176.300 -0.576 0.000 1.304 117 D CA -0.569 53.281 54.000 -0.250 0.000 0.934 117 D CB 1.081 41.770 40.800 -0.185 0.000 1.382 117 D HN 0.128 nan 8.370 nan 0.000 0.571 118 E N 3.498 123.313 120.200 -0.643 0.000 2.033 118 E HA -0.219 4.132 4.350 0.002 0.000 0.199 118 E C 1.393 177.642 176.600 -0.585 0.000 1.011 118 E CA 1.246 57.148 56.400 -0.829 0.000 0.815 118 E CB 0.150 29.657 29.700 -0.321 0.000 0.755 118 E HN 0.539 nan 8.360 nan 0.000 0.451 119 I N 0.989 121.322 120.570 -0.395 0.000 2.353 119 I HA -0.163 4.008 4.170 0.002 0.000 0.248 119 I C 2.499 178.390 176.117 -0.376 0.000 1.119 119 I CA 0.848 61.914 61.300 -0.389 0.000 1.417 119 I CB -1.284 36.579 38.000 -0.228 0.000 1.078 119 I HN 0.085 nan 8.210 nan 0.000 0.421 120 S N 1.132 116.648 115.700 -0.307 0.000 2.365 120 S HA -0.198 4.273 4.470 0.002 0.000 0.225 120 S C 1.973 176.410 174.600 -0.271 0.000 1.039 120 S CA 1.426 59.475 58.200 -0.252 0.000 1.033 120 S CB -0.424 62.639 63.200 -0.229 0.000 0.887 120 S HN 0.346 nan 8.310 nan 0.000 0.447 121 L N 1.705 122.717 121.223 -0.351 0.000 2.072 121 L HA 0.028 4.369 4.340 0.002 0.000 0.205 121 L C 1.867 178.559 176.870 -0.297 0.000 1.079 121 L CA 1.454 56.126 54.840 -0.281 0.000 0.752 121 L CB -0.642 41.237 42.059 -0.301 0.000 0.906 121 L HN 0.189 nan 8.230 nan 0.000 0.436 122 I N -0.252 120.031 120.570 -0.479 0.000 2.118 122 I HA -0.349 3.822 4.170 0.002 0.000 0.241 122 I C 2.547 178.336 176.117 -0.548 0.000 1.070 122 I CA 1.595 62.454 61.300 -0.735 0.000 1.327 122 I CB -1.361 35.990 38.000 -1.082 0.000 1.034 122 I HN 0.474 nan 8.210 nan 0.000 0.405 123 Q N 0.235 119.765 119.800 -0.451 0.000 2.124 123 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 123 Q C 2.409 178.335 176.000 -0.123 0.000 0.977 123 Q CA 1.747 57.419 55.803 -0.219 0.000 0.850 123 Q CB -0.220 28.425 28.738 -0.154 0.000 0.901 123 Q HN 0.570 nan 8.270 nan 0.000 0.429 124 A N 1.080 123.802 122.820 -0.162 0.000 1.877 124 A HA -0.179 4.142 4.320 0.002 0.000 0.216 124 A C 2.026 179.491 177.584 -0.199 0.000 1.186 124 A CA 1.252 53.142 52.037 -0.245 0.000 0.620 124 A CB -0.660 18.248 19.000 -0.153 0.000 0.822 124 A HN 0.320 nan 8.150 nan 0.000 0.443 125 I N -0.012 120.544 120.570 -0.023 0.000 2.567 125 I HA -0.250 3.921 4.170 0.002 0.000 0.257 125 I C 2.773 179.141 176.117 0.418 0.000 1.184 125 I CA 0.799 62.218 61.300 0.197 0.000 1.451 125 I CB -0.244 37.944 38.000 0.313 0.000 1.089 125 I HN 0.350 nan 8.210 nan 0.000 0.441 126 A N 0.949 123.973 122.820 0.341 0.000 1.972 126 A HA -0.167 4.154 4.320 0.002 0.000 0.219 126 A C 2.038 179.853 177.584 0.386 0.000 1.169 126 A CA 1.656 53.908 52.037 0.358 0.000 0.635 126 A CB -0.419 18.752 19.000 0.285 0.000 0.810 126 A HN 0.422 nan 8.150 nan 0.000 0.446 127 N N -0.611 118.224 118.700 0.225 0.000 2.402 127 N HA 0.017 4.758 4.740 0.002 0.000 0.174 127 N C 0.450 175.967 175.510 0.012 0.000 1.027 127 N CA 0.999 54.138 53.050 0.149 0.000 0.891 127 N CB 0.181 38.626 38.487 -0.070 0.000 1.016 127 N HN 0.804 nan 8.380 nan 0.000 0.439 128 Q N -0.720 118.966 119.800 -0.191 0.000 2.721 128 Q HA 0.367 4.708 4.340 0.002 0.000 0.282 128 Q C -3.441 172.247 176.000 -0.520 0.000 0.932 128 Q CA -1.557 53.828 55.803 -0.697 0.000 0.816 128 Q CB 1.252 29.702 28.738 -0.480 0.000 1.506 128 Q HN -0.211 nan 8.270 nan 0.000 0.399 129 P HA 0.147 nan 4.420 nan 0.000 0.266 129 P C -0.714 176.554 177.300 -0.053 0.000 1.195 129 P CA 0.007 62.987 63.100 -0.200 0.000 0.768 129 P CB 0.598 32.198 31.700 -0.166 0.000 0.838 130 V N 2.372 122.318 119.914 0.054 0.000 2.604 130 V HA 0.313 4.434 4.120 0.002 0.000 0.305 130 V C 0.299 176.482 176.094 0.147 0.000 1.043 130 V CA -0.627 61.760 62.300 0.145 0.000 0.888 130 V CB 1.959 33.869 31.823 0.146 0.000 0.995 130 V HN 0.482 nan 8.190 nan 0.000 0.429 131 S N 3.809 119.623 115.700 0.190 0.000 2.455 131 S HA 0.496 4.967 4.470 0.002 0.000 0.278 131 S C -0.357 174.352 174.600 0.182 0.000 1.216 131 S CA -0.340 57.957 58.200 0.161 0.000 1.055 131 S CB 0.148 63.455 63.200 0.179 0.000 0.939 131 S HN 0.997 nan 8.310 nan 0.000 0.494 132 V N 3.382 123.367 119.914 0.119 0.000 3.155 132 V HA 0.960 5.081 4.120 0.002 0.000 0.313 132 V C -0.233 175.900 176.094 0.065 0.000 1.162 132 V CA -0.702 61.668 62.300 0.116 0.000 1.048 132 V CB 1.510 33.400 31.823 0.112 0.000 1.092 132 V HN 0.820 nan 8.190 nan 0.000 0.447 133 V N -0.819 119.135 119.914 0.068 0.000 2.914 133 V HA 1.026 5.147 4.120 0.002 0.000 0.314 133 V C -0.164 175.926 176.094 -0.007 0.000 1.084 133 V CA 0.226 62.540 62.300 0.024 0.000 0.963 133 V CB 1.353 33.220 31.823 0.072 0.000 1.025 133 V HN 1.585 nan 8.190 nan 0.000 0.432 134 T N -1.267 113.250 114.554 -0.061 0.000 2.883 134 T HA 0.491 4.842 4.350 0.002 0.000 0.301 134 T C -1.102 173.504 174.700 -0.156 0.000 1.158 134 T CA -0.435 61.593 62.100 -0.121 0.000 1.007 134 T CB 1.867 70.599 68.868 -0.227 0.000 1.186 134 T HN 0.889 nan 8.240 nan 0.000 0.499 135 D N 1.485 121.782 120.400 -0.173 0.000 2.393 135 D HA 0.229 4.870 4.640 0.002 0.000 0.232 135 D C 1.135 177.216 176.300 -0.364 0.000 1.192 135 D CA -0.309 53.588 54.000 -0.172 0.000 0.882 135 D CB 0.773 41.524 40.800 -0.081 0.000 1.038 135 D HN 0.630 nan 8.370 nan 0.000 0.499 136 S N 3.153 118.598 115.700 -0.424 0.000 2.634 136 S HA 0.111 4.582 4.470 0.002 0.000 0.221 136 S C 1.552 176.043 174.600 -0.181 0.000 0.952 136 S CA -0.367 57.427 58.200 -0.677 0.000 0.930 136 S CB 0.229 63.137 63.200 -0.487 0.000 0.780 136 S HN 0.376 nan 8.310 nan 0.000 0.498 137 R N 1.322 121.761 120.500 -0.101 0.000 2.066 137 R HA 0.065 4.406 4.340 0.002 0.000 0.232 137 R C 1.522 177.835 176.300 0.021 0.000 1.131 137 R CA 0.970 57.053 56.100 -0.028 0.000 0.955 137 R CB -0.774 29.515 30.300 -0.018 0.000 0.851 137 R HN 0.550 nan 8.270 nan 0.000 0.432 138 G N -0.174 108.676 108.800 0.083 0.000 2.664 138 G HA2 -0.065 3.896 3.960 0.002 0.000 0.242 138 G HA3 -0.065 3.896 3.960 0.002 0.000 0.242 138 G C 0.294 175.252 174.900 0.097 0.000 1.225 138 G CA -0.399 44.773 45.100 0.121 0.000 0.849 138 G HN 0.255 nan 8.290 nan 0.000 0.581 139 R N 0.693 121.252 120.500 0.099 0.000 2.152 139 R HA -0.099 4.242 4.340 0.002 0.000 0.232 139 R C 2.788 179.206 176.300 0.197 0.000 1.117 139 R CA 1.113 57.269 56.100 0.094 0.000 0.981 139 R CB -0.380 30.107 30.300 0.310 0.000 0.870 139 R HN 0.636 nan 8.270 nan 0.000 0.451 140 G N 0.472 109.440 108.800 0.280 0.000 2.476 140 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 140 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 140 G C 1.208 176.251 174.900 0.238 0.000 1.164 140 G CA 0.575 45.918 45.100 0.405 0.000 0.768 140 G HN 0.276 nan 8.290 nan 0.000 0.560 141 F N 0.755 120.716 119.950 0.018 0.000 2.149 141 F HA 0.047 4.575 4.527 0.002 0.000 0.294 141 F C 3.051 179.016 175.800 0.276 0.000 1.095 141 F CA 1.365 59.320 58.000 -0.075 0.000 1.276 141 F CB -0.000 38.969 39.000 -0.050 0.000 1.023 141 F HN 0.024 nan 8.300 nan 0.000 0.480 142 Q N -0.117 119.842 119.800 0.264 0.000 2.112 142 Q HA -0.193 4.148 4.340 0.002 0.000 0.206 142 Q C 1.300 177.283 176.000 -0.028 0.000 0.987 142 Q CA 1.749 57.499 55.803 -0.087 0.000 0.858 142 Q CB -0.633 27.606 28.738 -0.833 0.000 0.905 142 Q HN 0.526 nan 8.270 nan 0.000 0.420 143 F N -1.002 119.169 119.950 0.368 0.000 2.791 143 F HA 0.168 4.695 4.527 0.001 0.000 0.308 143 F C 0.156 175.988 175.800 0.053 0.000 1.138 143 F CA -1.155 56.976 58.000 0.218 0.000 1.294 143 F CB -0.037 39.036 39.000 0.122 0.000 0.975 143 F HN -0.074 nan 8.300 nan 0.000 0.512 144 Y N 2.705 122.964 120.300 -0.067 0.000 2.717 144 Y HA 0.069 4.620 4.550 0.001 0.000 0.330 144 Y C 1.167 176.725 175.900 -0.569 0.000 1.217 144 Y CA -0.145 57.724 58.100 -0.385 0.000 1.506 144 Y CB 0.765 38.802 38.460 -0.705 0.000 1.268 144 Y HN 0.053 nan 8.280 nan 0.000 0.561 145 K N 2.664 122.504 120.400 -0.933 0.000 2.438 145 K HA 0.680 5.001 4.320 0.002 0.000 0.206 145 K C 0.132 176.193 176.600 -0.899 0.000 1.081 145 K CA 0.100 55.912 56.287 -0.793 0.000 1.053 145 K CB 0.106 32.385 32.500 -0.367 0.000 0.908 145 K HN 1.507 nan 8.250 nan 0.000 0.556 146 G N -1.390 106.587 108.800 -1.372 0.000 2.347 146 G HA2 0.482 4.443 3.960 0.002 0.000 0.303 146 G HA3 0.482 4.443 3.960 0.002 0.000 0.303 146 G C 0.024 174.718 174.900 -0.343 0.000 1.481 146 G CA 0.194 44.835 45.100 -0.766 0.000 0.914 146 G HN 1.412 nan 8.290 nan 0.000 0.638 147 G N -1.309 107.447 108.800 -0.074 0.000 2.707 147 G HA2 0.223 4.184 3.960 0.002 0.000 0.686 147 G HA3 0.223 4.184 3.960 0.002 0.000 0.686 147 G C -0.193 174.814 174.900 0.178 0.000 1.315 147 G CA -0.280 44.848 45.100 0.047 0.000 0.832 147 G HN 1.464 nan 8.290 nan 0.000 0.573 148 I N 1.252 121.879 120.570 0.095 0.000 2.406 148 I HA 0.150 4.321 4.170 0.002 0.000 0.293 148 I C 0.459 176.685 176.117 0.181 0.000 1.101 148 I CA -0.260 61.108 61.300 0.113 0.000 1.334 148 I CB 0.284 38.334 38.000 0.084 0.000 1.421 148 I HN 0.468 nan 8.210 nan 0.000 0.513 149 Y N 6.836 127.190 120.300 0.090 0.000 2.537 149 Y HA 0.032 4.583 4.550 0.001 0.000 0.339 149 Y C 1.076 177.022 175.900 0.077 0.000 1.066 149 Y CA 0.233 58.385 58.100 0.085 0.000 1.357 149 Y CB 0.559 39.000 38.460 -0.033 0.000 1.175 149 Y HN 0.584 nan 8.280 nan 0.000 0.525 150 E N 3.251 123.225 120.200 -0.376 0.000 2.340 150 E HA 0.318 4.669 4.350 0.002 0.000 0.198 150 E C 0.639 177.008 176.600 -0.387 0.000 0.961 150 E CA 0.438 56.682 56.400 -0.259 0.000 0.905 150 E CB 0.533 30.139 29.700 -0.157 0.000 0.884 150 E HN 0.905 nan 8.360 nan 0.000 0.491 151 G N 1.564 109.843 108.800 -0.867 0.000 2.359 151 G HA2 0.032 3.993 3.960 0.002 0.000 0.293 151 G HA3 0.032 3.993 3.960 0.002 0.000 0.293 151 G C -2.955 171.688 174.900 -0.428 0.000 1.300 151 G CA -1.100 43.688 45.100 -0.520 0.000 0.888 151 G HN -0.124 nan 8.290 nan 0.000 0.541 152 P HA 0.596 nan 4.420 nan 0.000 0.278 152 P C -0.175 177.232 177.300 0.179 0.000 1.238 152 P CA -0.128 63.001 63.100 0.049 0.000 0.794 152 P CB 1.036 32.781 31.700 0.074 0.000 0.955 153 c N -0.493 118.184 118.600 0.128 0.000 3.247 153 c HA 0.756 5.327 4.570 0.002 0.000 0.375 153 c C 0.455 174.585 174.090 0.066 0.000 1.102 153 c CA -0.570 55.844 56.329 0.143 0.000 1.227 153 c CB 1.308 43.962 42.510 0.239 0.000 1.586 153 c HN 0.716 nan 8.230 nan 0.000 0.544 154 G N 1.132 109.957 108.800 0.041 0.000 2.508 154 G HA2 0.589 4.550 3.960 0.002 0.000 0.278 154 G HA3 0.589 4.550 3.960 0.002 0.000 0.278 154 G C 0.664 175.567 174.900 0.005 0.000 1.389 154 G CA 0.343 45.455 45.100 0.019 0.000 1.050 154 G HN 1.753 nan 8.290 nan 0.000 0.522 155 T N -2.778 111.777 114.554 0.002 0.000 3.200 155 T HA 0.139 4.490 4.350 0.002 0.000 0.284 155 T C 0.496 175.197 174.700 0.003 0.000 1.009 155 T CA -0.418 61.679 62.100 -0.003 0.000 0.907 155 T CB -0.059 68.808 68.868 -0.002 0.000 1.120 155 T HN 0.308 nan 8.240 nan 0.000 0.534 156 N N 4.025 122.726 118.700 0.002 0.000 2.739 156 N HA 0.125 4.866 4.740 0.002 0.000 0.266 156 N C 0.185 175.695 175.510 -0.000 0.000 1.168 156 N CA -0.053 53.001 53.050 0.007 0.000 1.055 156 N CB 0.075 38.566 38.487 0.007 0.000 1.393 156 N HN 0.515 nan 8.380 nan 0.000 0.514 157 T N -0.336 114.222 114.554 0.007 0.000 2.934 157 T HA 0.053 4.404 4.350 0.002 0.000 0.306 157 T C 0.470 175.179 174.700 0.016 0.000 1.042 157 T CA -0.273 61.828 62.100 0.001 0.000 1.145 157 T CB 0.834 69.715 68.868 0.022 0.000 0.982 157 T HN 0.527 nan 8.240 nan 0.000 0.544 158 D N -0.152 120.256 120.400 0.012 0.000 2.538 158 D HA 0.072 4.713 4.640 0.002 0.000 0.241 158 D C -0.159 176.211 176.300 0.116 0.000 1.297 158 D CA -0.196 53.828 54.000 0.042 0.000 0.804 158 D CB -0.168 40.639 40.800 0.011 0.000 1.122 158 D HN 0.693 nan 8.370 nan 0.000 0.519 159 H N 0.621 119.664 119.070 -0.045 0.000 2.877 159 H HA 0.706 5.263 4.556 0.002 0.000 0.347 159 H C -1.532 173.773 175.328 -0.038 0.000 1.042 159 H CA -0.665 55.356 56.048 -0.045 0.000 1.276 159 H CB 1.866 31.558 29.762 -0.116 0.000 1.681 159 H HN 0.106 nan 8.280 nan 0.000 0.521 160 A N 4.553 127.216 122.820 -0.261 0.000 2.276 160 A HA 0.689 5.010 4.320 0.002 0.000 0.316 160 A C -0.484 176.830 177.584 -0.450 0.000 1.229 160 A CA 0.091 51.993 52.037 -0.226 0.000 0.851 160 A CB 0.068 19.059 19.000 -0.015 0.000 1.165 160 A HN 0.678 nan 8.150 nan 0.000 0.513 161 V N -0.340 119.391 119.914 -0.305 0.000 3.105 161 V HA 0.879 5.000 4.120 0.002 0.000 0.311 161 V C -0.279 175.755 176.094 -0.100 0.000 1.287 161 V CA -0.785 61.345 62.300 -0.283 0.000 1.066 161 V CB 1.483 33.124 31.823 -0.304 0.000 1.105 161 V HN 0.700 nan 8.190 nan 0.000 0.462 162 T N 1.383 115.900 114.554 -0.062 0.000 2.840 162 T HA 0.755 5.106 4.350 0.002 0.000 0.287 162 T C -0.137 174.611 174.700 0.079 0.000 0.991 162 T CA 0.199 62.310 62.100 0.018 0.000 0.964 162 T CB 1.208 70.083 68.868 0.012 0.000 0.954 162 T HN 1.305 nan 8.240 nan 0.000 0.438 163 A N 2.669 125.558 122.820 0.116 0.000 2.395 163 A HA 0.466 4.787 4.320 0.002 0.000 0.286 163 A C 1.232 178.941 177.584 0.208 0.000 1.193 163 A CA -0.553 51.588 52.037 0.174 0.000 0.852 163 A CB -0.301 18.804 19.000 0.175 0.000 1.118 163 A HN 1.032 nan 8.150 nan 0.000 0.524 164 V N 0.845 120.920 119.914 0.268 0.000 3.376 164 V HA 0.651 4.772 4.120 0.002 0.000 0.313 164 V C 0.618 176.952 176.094 0.400 0.000 1.393 164 V CA 0.439 62.941 62.300 0.337 0.000 1.125 164 V CB -0.909 31.119 31.823 0.342 0.000 1.037 164 V HN 1.519 nan 8.190 nan 0.000 0.440 165 G N -0.031 108.956 108.800 0.311 0.000 2.315 165 G HA2 0.535 4.496 3.960 0.002 0.000 0.294 165 G HA3 0.535 4.496 3.960 0.002 0.000 0.294 165 G C -1.612 173.399 174.900 0.184 0.000 1.300 165 G CA -0.131 45.057 45.100 0.147 0.000 0.843 165 G HN 1.057 nan 8.290 nan 0.000 0.527 166 Y N -2.403 117.888 120.300 -0.015 0.000 2.656 166 Y HA 0.837 5.388 4.550 0.002 0.000 0.334 166 Y C 0.189 175.795 175.900 -0.490 0.000 1.179 166 Y CA -0.696 57.276 58.100 -0.213 0.000 1.050 166 Y CB 1.005 39.374 38.460 -0.151 0.000 1.308 166 Y HN 1.329 nan 8.280 nan 0.000 0.456 167 G N 0.432 108.685 108.800 -0.911 0.000 3.140 167 G HA2 0.428 4.389 3.960 0.002 0.000 0.271 167 G HA3 0.428 4.389 3.960 0.002 0.000 0.271 167 G C -0.320 174.425 174.900 -0.258 0.000 1.370 167 G CA -0.927 43.752 45.100 -0.701 0.000 1.014 167 G HN 0.539 nan 8.290 nan 0.000 0.541 168 K N -0.763 119.588 120.400 -0.081 0.000 2.113 168 K HA -0.081 4.240 4.320 0.002 0.000 0.208 168 K C 2.398 179.013 176.600 0.024 0.000 1.047 168 K CA 2.280 58.582 56.287 0.025 0.000 0.928 168 K CB -0.649 31.886 32.500 0.058 0.000 0.716 168 K HN 0.841 nan 8.250 nan 0.000 0.446 169 T N -2.953 111.629 114.554 0.047 0.000 3.091 169 T HA 0.303 4.654 4.350 0.002 0.000 0.277 169 T C 0.034 174.869 174.700 0.226 0.000 0.996 169 T CA -0.490 61.694 62.100 0.140 0.000 0.897 169 T CB -0.300 68.678 68.868 0.183 0.000 1.109 169 T HN 0.483 nan 8.240 nan 0.000 0.534 170 Y N -0.597 119.783 120.300 0.132 0.000 2.670 170 Y HA 0.809 5.360 4.550 0.002 0.000 0.334 170 Y C -1.852 174.158 175.900 0.184 0.000 1.185 170 Y CA -2.418 55.767 58.100 0.141 0.000 1.053 170 Y CB 0.958 39.493 38.460 0.125 0.000 1.298 170 Y HN 0.041 nan 8.280 nan 0.000 0.459 171 L N 2.858 124.305 121.223 0.374 0.000 2.322 171 L HA 0.666 5.007 4.340 0.002 0.000 0.281 171 L C -1.535 175.602 176.870 0.445 0.000 1.014 171 L CA -0.925 54.115 54.840 0.335 0.000 0.815 171 L CB 1.555 43.772 42.059 0.262 0.000 1.247 171 L HN 0.806 nan 8.230 nan 0.000 0.421 172 L N 6.120 127.600 121.223 0.427 0.000 2.265 172 L HA 0.582 4.923 4.340 0.002 0.000 0.288 172 L C -1.382 175.682 176.870 0.324 0.000 1.058 172 L CA 0.150 55.222 54.840 0.388 0.000 0.809 172 L CB 0.670 42.946 42.059 0.362 0.000 1.179 172 L HN 0.614 nan 8.230 nan 0.000 0.429 173 L N 5.249 126.658 121.223 0.310 0.000 2.362 173 L HA 0.505 4.846 4.340 0.002 0.000 0.275 173 L C -0.208 176.783 176.870 0.203 0.000 0.998 173 L CA -0.760 54.217 54.840 0.229 0.000 0.820 173 L CB 1.686 43.830 42.059 0.143 0.000 1.270 173 L HN 0.544 nan 8.230 nan 0.000 0.415 174 K N 2.909 123.338 120.400 0.048 0.000 2.284 174 K HA 0.178 4.499 4.320 0.002 0.000 0.287 174 K C -0.356 176.060 176.600 -0.307 0.000 1.081 174 K CA -0.391 55.681 56.287 -0.358 0.000 0.910 174 K CB 0.536 32.893 32.500 -0.238 0.000 1.088 174 K HN 0.463 nan 8.250 nan 0.000 0.478 175 N N 0.910 119.385 118.700 -0.376 0.000 2.434 175 N HA 0.109 4.850 4.740 0.002 0.000 0.266 175 N C -0.415 174.820 175.510 -0.460 0.000 1.223 175 N CA -0.322 52.423 53.050 -0.508 0.000 0.972 175 N CB 1.272 39.262 38.487 -0.829 0.000 1.207 175 N HN 0.525 nan 8.380 nan 0.000 0.525 176 S N 0.102 115.476 115.700 -0.543 0.000 2.484 176 S HA 0.258 4.729 4.470 0.002 0.000 0.242 176 S C -0.239 174.227 174.600 -0.223 0.000 1.158 176 S CA -0.678 57.273 58.200 -0.415 0.000 1.162 176 S CB -0.489 62.364 63.200 -0.579 0.000 0.850 176 S HN 0.543 nan 8.310 nan 0.000 0.477 177 W N 1.950 123.055 121.300 -0.324 0.000 2.966 177 W HA 0.591 5.252 4.660 0.002 0.000 0.406 177 W C 1.039 177.491 176.519 -0.113 0.000 1.027 177 W CA -0.510 56.664 57.345 -0.285 0.000 1.930 177 W CB -0.519 28.665 29.460 -0.460 0.000 1.144 177 W HN 0.697 nan 8.180 nan 0.000 0.626 178 G N 1.712 110.574 108.800 0.102 0.000 2.690 178 G HA2 -0.182 3.779 3.960 0.002 0.000 0.686 178 G HA3 -0.182 3.779 3.960 0.002 0.000 0.686 178 G C -1.496 173.503 174.900 0.164 0.000 1.277 178 G CA -0.585 44.583 45.100 0.114 0.000 0.799 178 G HN -0.161 nan 8.290 nan 0.000 0.613 179 P HA -0.011 nan 4.420 nan 0.000 0.237 179 P C 1.084 178.482 177.300 0.163 0.000 1.178 179 P CA 0.840 64.031 63.100 0.153 0.000 0.766 179 P CB 0.165 31.938 31.700 0.122 0.000 0.876 180 N N -1.081 117.724 118.700 0.175 0.000 2.409 180 N HA -0.082 4.659 4.740 0.002 0.000 0.179 180 N C 0.052 175.687 175.510 0.208 0.000 1.032 180 N CA 0.062 53.205 53.050 0.155 0.000 0.898 180 N CB -0.296 38.271 38.487 0.134 0.000 0.971 180 N HN 0.118 nan 8.380 nan 0.000 0.441 181 W N 0.883 122.244 121.300 0.101 0.000 2.316 181 W HA 0.470 5.131 4.660 0.001 0.000 0.321 181 W C 1.160 177.743 176.519 0.108 0.000 1.203 181 W CA 0.735 58.162 57.345 0.136 0.000 1.214 181 W CB 0.409 30.016 29.460 0.244 0.000 1.169 181 W HN 0.303 nan 8.180 nan 0.000 0.561 182 G N 3.536 111.855 108.800 -0.801 0.000 2.596 182 G HA2 -0.345 3.616 3.960 0.002 0.000 0.295 182 G HA3 -0.345 3.616 3.960 0.002 0.000 0.295 182 G C -0.339 174.355 174.900 -0.343 0.000 1.240 182 G CA 0.422 45.015 45.100 -0.845 0.000 0.985 182 G HN 0.697 nan 8.290 nan 0.000 0.555 183 E N 1.359 121.500 120.200 -0.099 0.000 2.026 183 E HA 0.445 4.796 4.350 0.002 0.000 0.253 183 E C 0.252 176.941 176.600 0.149 0.000 1.056 183 E CA 0.149 56.547 56.400 -0.004 0.000 0.927 183 E CB 0.313 30.026 29.700 0.021 0.000 1.172 183 E HN 0.567 nan 8.360 nan 0.000 0.445 184 K N 1.181 121.649 120.400 0.114 0.000 3.016 184 K HA -0.224 4.097 4.320 0.002 0.000 0.262 184 K C 0.840 177.624 176.600 0.307 0.000 1.043 184 K CA 0.706 57.105 56.287 0.186 0.000 0.761 184 K CB -2.285 30.311 32.500 0.160 0.000 1.230 184 K HN 1.084 nan 8.250 nan 0.000 0.485 185 G N -3.074 105.897 108.800 0.286 0.000 2.179 185 G HA2 -0.284 3.677 3.960 0.002 0.000 0.220 185 G HA3 -0.284 3.677 3.960 0.002 0.000 0.220 185 G C -0.048 174.950 174.900 0.163 0.000 0.990 185 G CA 0.163 45.418 45.100 0.260 0.000 0.646 185 G HN 0.581 nan 8.290 nan 0.000 0.517 186 Y N -0.387 120.053 120.300 0.233 0.000 2.534 186 Y HA 0.811 5.362 4.550 0.002 0.000 0.329 186 Y C 0.472 176.483 175.900 0.184 0.000 1.154 186 Y CA -0.973 57.246 58.100 0.199 0.000 1.192 186 Y CB 1.674 40.203 38.460 0.114 0.000 1.275 186 Y HN 0.255 nan 8.280 nan 0.000 0.491 187 I N 1.366 122.095 120.570 0.265 0.000 2.619 187 I HA 0.506 4.677 4.170 0.002 0.000 0.292 187 I C -1.306 174.842 176.117 0.051 0.000 1.100 187 I CA -0.887 60.389 61.300 -0.040 0.000 1.043 187 I CB 1.416 39.109 38.000 -0.512 0.000 1.239 187 I HN 0.601 nan 8.210 nan 0.000 0.420 188 R N 7.614 128.137 120.500 0.038 0.000 2.255 188 R HA 0.621 4.963 4.340 0.002 0.000 0.326 188 R C -1.131 175.237 176.300 0.112 0.000 0.986 188 R CA -0.471 55.664 56.100 0.058 0.000 0.847 188 R CB 1.338 31.500 30.300 -0.229 0.000 1.111 188 R HN 0.530 nan 8.270 nan 0.000 0.452 189 I N 3.539 124.233 120.570 0.205 0.000 2.433 189 I HA 0.206 4.377 4.170 0.002 0.000 0.292 189 I C 0.001 176.257 176.117 0.231 0.000 1.001 189 I CA -1.206 60.223 61.300 0.215 0.000 1.119 189 I CB 1.857 39.979 38.000 0.204 0.000 1.289 189 I HN 0.458 nan 8.210 nan 0.000 0.438 190 K N 5.934 126.444 120.400 0.182 0.000 2.436 190 K HA 0.165 4.486 4.320 0.002 0.000 0.275 190 K C -0.385 176.287 176.600 0.121 0.000 0.999 190 K CA 0.124 56.506 56.287 0.160 0.000 0.980 190 K CB 0.530 33.088 32.500 0.097 0.000 0.919 190 K HN 0.458 nan 8.250 nan 0.000 0.484 191 R N 2.188 122.774 120.500 0.143 0.000 2.242 191 R HA 0.214 4.555 4.340 0.002 0.000 0.334 191 R C -0.315 176.058 176.300 0.122 0.000 1.071 191 R CA -0.197 55.997 56.100 0.157 0.000 0.922 191 R CB 0.791 31.171 30.300 0.133 0.000 1.023 191 R HN 0.790 nan 8.270 nan 0.000 0.458 192 A N 2.703 125.572 122.820 0.081 0.000 2.425 192 A HA 0.193 4.514 4.320 0.002 0.000 0.249 192 A C 0.038 177.740 177.584 0.197 0.000 1.084 192 A CA -0.236 51.848 52.037 0.079 0.000 0.781 192 A CB 0.649 19.629 19.000 -0.033 0.000 1.019 192 A HN 0.644 nan 8.150 nan 0.000 0.490 193 S N 1.099 116.870 115.700 0.117 0.000 2.548 193 S HA 0.532 5.003 4.470 0.002 0.000 0.277 193 S C 1.191 175.846 174.600 0.091 0.000 1.315 193 S CA 0.411 58.666 58.200 0.090 0.000 1.050 193 S CB 0.640 63.872 63.200 0.054 0.000 0.918 193 S HN 2.129 nan 8.310 nan 0.000 0.497 194 G N 3.949 112.777 108.800 0.046 0.000 2.556 194 G HA2 -0.273 3.688 3.960 0.002 0.000 0.283 194 G HA3 -0.273 3.688 3.960 0.002 0.000 0.283 194 G C -0.517 174.405 174.900 0.036 0.000 1.177 194 G CA -0.307 44.801 45.100 0.014 0.000 0.978 194 G HN 0.741 nan 8.290 nan 0.000 0.554 195 R N 0.802 121.325 120.500 0.038 0.000 2.234 195 R HA 0.585 4.926 4.340 0.002 0.000 0.324 195 R C 0.153 176.508 176.300 0.092 0.000 1.054 195 R CA 0.685 56.815 56.100 0.050 0.000 0.912 195 R CB 1.145 31.460 30.300 0.025 0.000 1.030 195 R HN 0.976 nan 8.270 nan 0.000 0.455 196 S N 1.362 117.153 115.700 0.151 0.000 2.614 196 S HA 0.107 4.578 4.470 0.002 0.000 0.280 196 S C -0.045 174.664 174.600 0.182 0.000 1.111 196 S CA -0.903 57.385 58.200 0.147 0.000 0.847 196 S CB 1.265 64.555 63.200 0.149 0.000 1.079 196 S HN 0.669 nan 8.310 nan 0.000 0.452 197 K N 1.267 121.704 120.400 0.062 0.000 2.362 197 K HA 0.291 4.612 4.320 0.002 0.000 0.200 197 K C 1.049 177.577 176.600 -0.121 0.000 1.046 197 K CA 0.850 57.156 56.287 0.031 0.000 0.952 197 K CB -0.484 32.019 32.500 0.006 0.000 0.753 197 K HN 1.217 nan 8.250 nan 0.000 0.466 198 G N 0.580 109.153 108.800 -0.378 0.000 2.746 198 G HA2 -0.203 3.758 3.960 0.002 0.000 0.685 198 G HA3 -0.203 3.758 3.960 0.002 0.000 0.685 198 G C -0.498 174.157 174.900 -0.409 0.000 1.350 198 G CA -0.852 43.683 45.100 -0.942 0.000 0.837 198 G HN 0.055 nan 8.290 nan 0.000 0.564 199 T N 0.208 114.554 114.554 -0.347 0.000 2.870 199 T HA 0.376 4.727 4.350 0.002 0.000 0.300 199 T C 1.401 176.068 174.700 -0.055 0.000 0.989 199 T CA 0.988 63.014 62.100 -0.122 0.000 1.139 199 T CB 0.397 69.240 68.868 -0.042 0.000 0.920 199 T HN 1.976 nan 8.240 nan 0.000 0.537 200 c N 1.974 120.572 118.600 -0.003 0.000 4.297 200 c HA -0.124 4.447 4.570 0.002 0.000 0.290 200 c C 1.833 175.901 174.090 -0.037 0.000 1.444 200 c CA 0.473 56.809 56.329 0.011 0.000 1.982 200 c CB -2.607 39.942 42.510 0.065 0.000 1.276 200 c HN 1.670 nan 8.230 nan 0.000 0.797 201 G N -1.272 107.493 108.800 -0.059 0.000 2.147 201 G HA2 -0.176 3.785 3.960 0.002 0.000 0.244 201 G HA3 -0.176 3.785 3.960 0.002 0.000 0.244 201 G C 0.490 175.368 174.900 -0.036 0.000 1.005 201 G CA 0.515 45.588 45.100 -0.045 0.000 0.713 201 G HN 1.468 nan 8.290 nan 0.000 0.515 202 V N -0.598 119.263 119.914 -0.089 0.000 3.078 202 V HA 0.045 4.166 4.120 0.002 0.000 0.265 202 V C 1.931 178.107 176.094 0.137 0.000 1.122 202 V CA 2.033 64.326 62.300 -0.011 0.000 1.141 202 V CB -0.425 31.394 31.823 -0.007 0.000 0.735 202 V HN 0.683 nan 8.190 nan 0.000 0.498 203 Y N -0.331 119.977 120.300 0.014 0.000 2.457 203 Y HA -0.011 4.540 4.550 0.002 0.000 0.263 203 Y C 2.500 178.395 175.900 -0.009 0.000 1.164 203 Y CA 0.333 58.426 58.100 -0.011 0.000 1.274 203 Y CB 0.029 38.473 38.460 -0.026 0.000 1.097 203 Y HN 0.464 nan 8.280 nan 0.000 0.523 204 T N -2.799 111.846 114.554 0.152 0.000 2.904 204 T HA -0.083 4.268 4.350 0.002 0.000 0.267 204 T C 0.878 175.664 174.700 0.143 0.000 1.059 204 T CA 0.898 63.072 62.100 0.123 0.000 1.137 204 T CB 0.028 68.954 68.868 0.097 0.000 0.879 204 T HN 0.073 nan 8.240 nan 0.000 0.467 205 S N 0.393 116.185 115.700 0.153 0.000 2.423 205 S HA 0.538 5.009 4.470 0.002 0.000 0.213 205 S C -1.336 173.393 174.600 0.215 0.000 1.131 205 S CA -0.726 57.612 58.200 0.230 0.000 1.155 205 S CB 0.655 64.042 63.200 0.310 0.000 1.202 205 S HN 0.375 nan 8.310 nan 0.000 0.441 206 S N 3.814 119.523 115.700 0.016 0.000 2.500 206 S HA 0.844 5.315 4.470 0.002 0.000 0.301 206 S C -1.246 173.260 174.600 -0.157 0.000 1.092 206 S CA -0.460 57.759 58.200 0.031 0.000 1.030 206 S CB 0.888 64.082 63.200 -0.008 0.000 1.031 206 S HN 0.598 nan 8.310 nan 0.000 0.483 207 F N 1.873 121.935 119.950 0.186 0.000 2.613 207 F HA 0.767 5.295 4.527 0.001 0.000 0.314 207 F C -0.706 175.217 175.800 0.205 0.000 1.075 207 F CA -1.074 57.023 58.000 0.161 0.000 0.945 207 F CB 1.712 40.807 39.000 0.158 0.000 1.310 207 F HN 0.665 nan 8.300 nan 0.000 0.467 208 F N 0.190 120.340 119.950 0.333 0.000 2.654 208 F HA 0.808 5.336 4.527 0.002 0.000 0.308 208 F C -3.315 172.617 175.800 0.219 0.000 1.108 208 F CA -2.742 55.374 58.000 0.193 0.000 0.957 208 F CB 1.312 40.368 39.000 0.092 0.000 1.309 208 F HN 0.062 nan 8.300 nan 0.000 0.446 209 P HA 0.319 nan 4.420 nan 0.000 0.277 209 P C -0.908 176.573 177.300 0.301 0.000 1.240 209 P CA -0.203 63.056 63.100 0.264 0.000 0.798 209 P CB 1.776 33.575 31.700 0.165 0.000 0.979 210 I N 1.911 122.605 120.570 0.208 0.000 2.404 210 I HA 0.362 4.533 4.170 0.002 0.000 0.293 210 I C 0.640 176.828 176.117 0.118 0.000 0.992 210 I CA -0.608 60.794 61.300 0.170 0.000 1.149 210 I CB 1.357 39.430 38.000 0.122 0.000 1.315 210 I HN 0.413 nan 8.210 nan 0.000 0.446 211 K N 4.435 124.892 120.400 0.095 0.000 2.592 211 K HA 0.513 4.834 4.320 0.002 0.000 0.212 211 K C 0.117 176.752 176.600 0.058 0.000 1.013 211 K CA -0.309 56.022 56.287 0.072 0.000 1.034 211 K CB 0.880 33.416 32.500 0.060 0.000 1.292 211 K HN 0.877 nan 8.250 nan 0.000 0.521 212 G N 0.000 108.831 108.800 0.052 0.000 5.446 212 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 212 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 212 G CA 0.000 45.123 45.100 0.038 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925