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 3hwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFEXXXXXNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.626 177.584 0.069 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.293 nan 4.420 nan 0.000 0.271 2 P C 0.748 178.151 177.300 0.172 0.000 1.233 2 P CA -0.396 62.757 63.100 0.089 0.000 0.795 2 P CB 0.409 32.117 31.700 0.014 0.000 0.936 3 R N -0.250 120.326 120.500 0.127 0.000 2.119 3 R HA 0.067 4.407 4.340 -0.001 0.000 0.222 3 R C 0.504 176.951 176.300 0.245 0.000 1.088 3 R CA 0.936 57.174 56.100 0.230 0.000 0.984 3 R CB -0.257 30.230 30.300 0.312 0.000 0.884 3 R HN 0.663 nan 8.270 nan 0.000 0.447 4 S N -0.431 115.229 115.700 -0.066 0.000 2.546 4 S HA 0.616 5.085 4.470 -0.001 0.000 0.274 4 S C -0.627 173.503 174.600 -0.783 0.000 1.121 4 S CA -0.907 57.006 58.200 -0.478 0.000 0.887 4 S CB 2.731 65.684 63.200 -0.411 0.000 1.094 4 S HN -0.126 nan 8.310 nan 0.000 0.474 5 V N 1.450 120.598 119.914 -1.277 0.000 2.925 5 V HA 0.706 4.825 4.120 -0.001 0.000 0.311 5 V C -1.467 174.166 176.094 -0.769 0.000 1.104 5 V CA -0.527 61.167 62.300 -1.010 0.000 0.954 5 V CB 2.163 33.354 31.823 -1.054 0.000 1.022 5 V HN 1.054 nan 8.190 nan 0.000 0.427 6 D N 1.911 121.916 120.400 -0.659 0.000 2.337 6 D HA 0.244 4.884 4.640 -0.001 0.000 0.238 6 D C -0.001 176.088 176.300 -0.351 0.000 1.331 6 D CA -0.405 53.359 54.000 -0.394 0.000 0.967 6 D CB 0.856 41.497 40.800 -0.265 0.000 1.382 6 D HN 0.534 nan 8.370 nan 0.000 0.549 7 W N 2.131 123.340 121.300 -0.152 0.000 2.721 7 W HA 0.042 4.701 4.660 -0.002 0.000 0.245 7 W C 2.093 178.560 176.519 -0.087 0.000 1.276 7 W CA -0.176 57.061 57.345 -0.181 0.000 1.342 7 W CB 0.234 29.572 29.460 -0.203 0.000 1.135 7 W HN 0.210 nan 8.180 nan 0.000 0.654 8 R N 0.424 120.992 120.500 0.114 0.000 2.189 8 R HA -0.109 4.230 4.340 -0.001 0.000 0.223 8 R C 1.750 178.060 176.300 0.018 0.000 1.092 8 R CA 0.914 57.048 56.100 0.056 0.000 0.989 8 R CB -0.205 30.083 30.300 -0.021 0.000 0.876 8 R HN 0.213 nan 8.270 nan 0.000 0.457 9 E N 0.594 120.785 120.200 -0.014 0.000 2.208 9 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 9 E C 1.218 177.840 176.600 0.036 0.000 0.988 9 E CA 0.993 57.380 56.400 -0.022 0.000 0.828 9 E CB 0.198 29.849 29.700 -0.081 0.000 0.763 9 E HN 0.040 nan 8.360 nan 0.000 0.478 10 K N -0.738 119.724 120.400 0.104 0.000 2.374 10 K HA 0.159 4.478 4.320 -0.001 0.000 0.196 10 K C 0.867 177.611 176.600 0.241 0.000 1.023 10 K CA 0.563 56.998 56.287 0.246 0.000 1.103 10 K CB 0.642 33.362 32.500 0.367 0.000 0.848 10 K HN 0.195 nan 8.250 nan 0.000 0.528 11 G N 0.032 108.830 108.800 -0.002 0.000 2.131 11 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.223 11 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.223 11 G C 0.333 174.684 174.900 -0.915 0.000 0.990 11 G CA -0.020 44.818 45.100 -0.436 0.000 0.671 11 G HN 0.277 nan 8.290 nan 0.000 0.521 12 Y N -0.364 119.604 120.300 -0.552 0.000 2.466 12 Y HA 0.479 5.022 4.550 -0.013 0.000 0.272 12 Y C 1.257 177.044 175.900 -0.188 0.000 1.169 12 Y CA 0.055 57.916 58.100 -0.397 0.000 1.285 12 Y CB 0.861 39.237 38.460 -0.139 0.000 1.078 12 Y HN 0.184 nan 8.280 nan 0.000 0.523 13 V N 0.357 120.277 119.914 0.010 0.000 2.638 13 V HA 0.331 4.451 4.120 -0.001 0.000 0.306 13 V C 0.082 176.201 176.094 0.043 0.000 1.052 13 V CA -1.095 61.248 62.300 0.072 0.000 0.885 13 V CB 1.859 33.775 31.823 0.155 0.000 0.999 13 V HN 0.183 nan 8.190 nan 0.000 0.424 14 T N 3.100 117.687 114.554 0.054 0.000 2.902 14 T HA 0.615 4.965 4.350 -0.001 0.000 0.280 14 T C -2.449 172.300 174.700 0.082 0.000 0.992 14 T CA -1.828 60.302 62.100 0.051 0.000 1.015 14 T CB 1.364 70.258 68.868 0.042 0.000 1.044 14 T HN 0.431 nan 8.240 nan 0.000 0.520 15 P HA 0.178 nan 4.420 nan 0.000 0.271 15 P C -0.482 176.853 177.300 0.059 0.000 1.238 15 P CA -0.576 62.578 63.100 0.089 0.000 0.794 15 P CB 0.181 31.923 31.700 0.070 0.000 0.959 16 V N 1.198 121.129 119.914 0.028 0.000 2.686 16 V HA 0.134 4.254 4.120 -0.001 0.000 0.295 16 V C 0.707 176.776 176.094 -0.041 0.000 1.055 16 V CA 0.371 62.629 62.300 -0.070 0.000 1.050 16 V CB 0.262 31.989 31.823 -0.161 0.000 0.984 16 V HN 0.474 nan 8.190 nan 0.000 0.482 17 K N 2.903 123.251 120.400 -0.087 0.000 2.313 17 K HA 0.501 4.821 4.320 -0.001 0.000 0.235 17 K C -0.685 175.754 176.600 -0.269 0.000 1.035 17 K CA -1.046 55.183 56.287 -0.096 0.000 0.868 17 K CB 1.283 33.815 32.500 0.053 0.000 1.232 17 K HN 0.501 nan 8.250 nan 0.000 0.459 18 N N 1.785 120.332 118.700 -0.255 0.000 2.314 18 N HA 0.035 4.774 4.740 -0.001 0.000 0.294 18 N C -0.211 175.050 175.510 -0.415 0.000 1.029 18 N CA -0.201 52.691 53.050 -0.264 0.000 0.845 18 N CB 1.775 40.224 38.487 -0.064 0.000 1.321 18 N HN 0.691 nan 8.380 nan 0.000 0.481 19 Q N 2.477 121.989 119.800 -0.479 0.000 2.360 19 Q HA 0.239 4.578 4.340 -0.001 0.000 0.202 19 Q C 0.848 176.919 176.000 0.117 0.000 0.915 19 Q CA 0.180 55.769 55.803 -0.356 0.000 0.943 19 Q CB 0.109 28.613 28.738 -0.390 0.000 1.064 19 Q HN 0.733 nan 8.270 nan 0.000 0.511 20 G N 1.391 110.219 108.800 0.047 0.000 2.601 20 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.261 20 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.261 20 G C 0.201 175.101 174.900 -0.001 0.000 1.289 20 G CA 0.222 45.356 45.100 0.058 0.000 0.920 20 G HN 0.276 nan 8.290 nan 0.000 0.571 21 Q N -0.837 118.964 119.800 0.001 0.000 2.311 21 Q HA 0.030 4.369 4.340 -0.001 0.000 0.203 21 Q C 2.040 178.054 176.000 0.022 0.000 0.954 21 Q CA 0.851 56.639 55.803 -0.026 0.000 0.885 21 Q CB -0.806 27.914 28.738 -0.030 0.000 0.963 21 Q HN 0.865 nan 8.270 nan 0.000 0.471 22 c N 1.392 120.038 118.600 0.077 0.000 2.465 22 c HA 0.158 4.727 4.570 -0.001 0.000 0.402 22 c C 1.620 175.796 174.090 0.144 0.000 1.448 22 c CA 0.036 56.435 56.329 0.117 0.000 1.589 22 c CB -0.380 42.226 42.510 0.160 0.000 2.535 22 c HN 0.565 nan 8.230 nan 0.000 0.600 23 G N 4.826 113.715 108.800 0.148 0.000 3.353 23 G HA2 0.229 4.189 3.960 -0.001 0.000 0.247 23 G HA3 0.229 4.189 3.960 -0.001 0.000 0.247 23 G C 0.906 175.977 174.900 0.285 0.000 1.025 23 G CA 0.427 45.643 45.100 0.193 0.000 1.863 23 G HN 1.181 nan 8.290 nan 0.000 0.635 24 S N -1.055 114.780 115.700 0.226 0.000 2.660 24 S HA -0.069 4.401 4.470 -0.001 0.000 0.227 24 S C 2.288 176.814 174.600 -0.124 0.000 0.948 24 S CA 0.226 58.443 58.200 0.028 0.000 0.948 24 S CB -0.908 62.383 63.200 0.152 0.000 0.779 24 S HN 0.780 nan 8.310 nan 0.000 0.487 25 C N 1.704 121.067 119.300 0.105 0.000 2.391 25 C HA -0.150 4.309 4.460 -0.001 0.000 0.276 25 C C 2.708 177.662 174.990 -0.060 0.000 1.217 25 C CA 0.820 59.859 59.018 0.035 0.000 1.766 25 C CB -2.123 25.648 27.740 0.052 0.000 2.046 25 C HN 0.886 nan 8.230 nan 0.000 0.475 26 W N 2.405 123.690 121.300 -0.024 0.000 2.350 26 W HA -0.011 4.643 4.660 -0.010 0.000 0.289 26 W C 2.172 178.645 176.519 -0.077 0.000 1.215 26 W CA 1.461 58.755 57.345 -0.085 0.000 1.236 26 W CB -1.470 27.933 29.460 -0.096 0.000 1.130 26 W HN 0.527 nan 8.180 nan 0.000 0.541 27 A N 0.622 122.847 122.820 -0.992 0.000 1.929 27 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 27 A C 1.829 179.111 177.584 -0.503 0.000 1.176 27 A CA 1.141 52.597 52.037 -0.968 0.000 0.628 27 A CB -1.318 16.872 19.000 -1.350 0.000 0.816 27 A HN 0.204 nan 8.150 nan 0.000 0.444 28 F N -0.059 119.658 119.950 -0.388 0.000 2.259 28 F HA -0.076 4.417 4.527 -0.056 0.000 0.298 28 F C 2.869 178.564 175.800 -0.175 0.000 1.088 28 F CA 1.306 59.148 58.000 -0.265 0.000 1.358 28 F CB -0.220 38.611 39.000 -0.283 0.000 1.040 28 F HN 0.266 nan 8.300 nan 0.000 0.505 29 S N -0.057 115.645 115.700 0.003 0.000 2.382 29 S HA -0.165 4.305 4.470 -0.001 0.000 0.228 29 S C 2.247 176.902 174.600 0.091 0.000 1.027 29 S CA 1.242 59.447 58.200 0.008 0.000 0.991 29 S CB -0.386 62.798 63.200 -0.026 0.000 0.823 29 S HN 0.289 nan 8.310 nan 0.000 0.469 30 A N 0.716 123.584 122.820 0.080 0.000 1.930 30 A HA 0.028 4.348 4.320 -0.001 0.000 0.215 30 A C 2.391 180.137 177.584 0.270 0.000 1.176 30 A CA 1.837 54.037 52.037 0.273 0.000 0.632 30 A CB -1.390 17.611 19.000 0.001 0.000 0.819 30 A HN 0.731 nan 8.150 nan 0.000 0.445 31 T N -2.310 112.276 114.554 0.053 0.000 2.915 31 T HA 0.013 4.362 4.350 -0.001 0.000 0.269 31 T C 1.876 176.600 174.700 0.040 0.000 1.071 31 T CA 1.430 63.536 62.100 0.009 0.000 1.132 31 T CB -0.811 67.980 68.868 -0.130 0.000 0.878 31 T HN 0.383 nan 8.240 nan 0.000 0.479 32 G N 1.636 110.470 108.800 0.057 0.000 2.459 32 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.217 32 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.217 32 G C 1.917 176.856 174.900 0.064 0.000 1.183 32 G CA 0.973 46.111 45.100 0.063 0.000 0.776 32 G HN 0.719 nan 8.290 nan 0.000 0.552 33 A N 0.161 123.033 122.820 0.087 0.000 1.877 33 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 33 A C 2.382 179.953 177.584 -0.021 0.000 1.186 33 A CA 1.659 53.714 52.037 0.029 0.000 0.620 33 A CB -0.522 18.485 19.000 0.011 0.000 0.822 33 A HN 0.384 nan 8.150 nan 0.000 0.443 34 L N 0.000 121.216 121.223 -0.011 0.000 2.141 34 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 34 L C 2.186 179.056 176.870 -0.000 0.000 1.094 34 L CA 1.968 56.793 54.840 -0.025 0.000 0.763 34 L CB -0.557 41.519 42.059 0.027 0.000 0.908 34 L HN 0.516 nan 8.230 nan 0.000 0.437 35 E N -0.813 119.397 120.200 0.018 0.000 2.049 35 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 35 E C 2.080 178.683 176.600 0.005 0.000 1.007 35 E CA 1.231 57.642 56.400 0.017 0.000 0.809 35 E CB -0.568 29.145 29.700 0.023 0.000 0.749 35 E HN 0.646 nan 8.360 nan 0.000 0.450 36 G N 0.564 109.368 108.800 0.007 0.000 2.440 36 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 36 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 36 G C 1.499 176.370 174.900 -0.048 0.000 1.154 36 G CA 0.527 45.637 45.100 0.017 0.000 0.767 36 G HN 0.111 nan 8.290 nan 0.000 0.552 37 Q N -0.569 119.207 119.800 -0.040 0.000 2.354 37 Q HA 0.189 4.528 4.340 -0.001 0.000 0.203 37 Q C 2.623 178.584 176.000 -0.065 0.000 0.933 37 Q CA 0.247 56.022 55.803 -0.047 0.000 0.901 37 Q CB -0.129 28.596 28.738 -0.023 0.000 1.007 37 Q HN 0.371 nan 8.270 nan 0.000 0.495 38 M N -0.548 119.022 119.600 -0.049 0.000 2.175 38 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 38 M C 1.946 178.199 176.300 -0.078 0.000 1.063 38 M CA 0.968 56.241 55.300 -0.044 0.000 1.119 38 M CB -1.001 31.594 32.600 -0.008 0.000 1.377 38 M HN 0.125 nan 8.290 nan 0.000 0.415 39 F N 1.036 120.834 119.950 -0.254 0.000 2.234 39 F HA -0.162 4.365 4.527 0.001 0.000 0.299 39 F C 2.613 178.154 175.800 -0.432 0.000 1.087 39 F CA 1.515 59.306 58.000 -0.349 0.000 1.340 39 F CB -0.261 38.458 39.000 -0.469 0.000 1.031 39 F HN 0.081 nan 8.300 nan 0.000 0.500 40 R N 0.880 121.117 120.500 -0.438 0.000 2.062 40 R HA -0.176 4.164 4.340 -0.001 0.000 0.229 40 R C 2.438 178.611 176.300 -0.211 0.000 1.128 40 R CA 1.737 57.654 56.100 -0.305 0.000 0.960 40 R CB -0.444 29.809 30.300 -0.079 0.000 0.855 40 R HN 0.315 nan 8.270 nan 0.000 0.432 41 K N -0.372 119.933 120.400 -0.159 0.000 2.032 41 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 41 K C 0.769 177.279 176.600 -0.150 0.000 1.048 41 K CA 2.133 58.350 56.287 -0.116 0.000 0.927 41 K CB 0.108 32.562 32.500 -0.077 0.000 0.712 41 K HN 0.347 nan 8.250 nan 0.000 0.441 42 T N -3.296 111.134 114.554 -0.206 0.000 3.016 42 T HA 0.269 4.619 4.350 -0.001 0.000 0.271 42 T C 1.077 175.615 174.700 -0.271 0.000 0.968 42 T CA 0.108 62.099 62.100 -0.182 0.000 0.891 42 T CB 1.049 69.854 68.868 -0.105 0.000 1.149 42 T HN 0.394 nan 8.240 nan 0.000 0.524 43 G N 2.766 111.246 108.800 -0.534 0.000 2.220 43 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.269 43 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.269 43 G C 0.121 174.758 174.900 -0.437 0.000 0.977 43 G CA 0.027 44.666 45.100 -0.768 0.000 0.634 43 G HN 0.626 nan 8.290 nan 0.000 0.539 44 R N -0.293 120.117 120.500 -0.151 0.000 2.265 44 R HA 0.609 4.948 4.340 -0.001 0.000 0.328 44 R C -0.520 175.913 176.300 0.222 0.000 0.969 44 R CA -0.943 55.206 56.100 0.082 0.000 0.832 44 R CB 1.771 32.089 30.300 0.029 0.000 1.139 44 R HN 0.174 nan 8.270 nan 0.000 0.457 45 L N 5.191 126.616 121.223 0.336 0.000 2.278 45 L HA 0.425 4.764 4.340 -0.001 0.000 0.287 45 L C -0.933 175.992 176.870 0.092 0.000 1.072 45 L CA 0.023 54.975 54.840 0.188 0.000 0.819 45 L CB 0.501 42.580 42.059 0.033 0.000 1.176 45 L HN 0.597 nan 8.230 nan 0.000 0.435 46 I N 4.133 124.743 120.570 0.067 0.000 2.478 46 I HA 0.227 4.396 4.170 -0.001 0.000 0.287 46 I C 0.090 176.229 176.117 0.037 0.000 1.042 46 I CA -0.542 60.788 61.300 0.050 0.000 1.067 46 I CB 1.999 40.030 38.000 0.051 0.000 1.233 46 I HN 0.604 nan 8.210 nan 0.000 0.431 47 S N 6.478 122.197 115.700 0.030 0.000 2.558 47 S HA 0.411 4.880 4.470 -0.001 0.000 0.288 47 S C -0.419 174.189 174.600 0.013 0.000 1.318 47 S CA 0.085 58.297 58.200 0.020 0.000 1.056 47 S CB 0.253 63.467 63.200 0.023 0.000 0.853 47 S HN 0.398 nan 8.310 nan 0.000 0.505 48 L N 3.138 124.355 121.223 -0.011 0.000 2.342 48 L HA 0.449 4.789 4.340 -0.001 0.000 0.271 48 L C 0.247 177.067 176.870 -0.084 0.000 1.008 48 L CA -0.760 54.066 54.840 -0.023 0.000 0.818 48 L CB 1.988 44.038 42.059 -0.015 0.000 1.296 48 L HN 0.595 nan 8.230 nan 0.000 0.427 49 S N 0.571 116.225 115.700 -0.077 0.000 2.430 49 S HA 0.090 4.559 4.470 -0.001 0.000 0.282 49 S C 0.689 175.133 174.600 -0.261 0.000 1.186 49 S CA -0.398 57.717 58.200 -0.142 0.000 1.060 49 S CB 0.451 63.557 63.200 -0.157 0.000 0.966 49 S HN 0.629 nan 8.310 nan 0.000 0.501 50 E N 3.300 123.292 120.200 -0.347 0.000 2.299 50 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 50 E C 1.839 178.258 176.600 -0.302 0.000 0.998 50 E CA 0.431 56.528 56.400 -0.506 0.000 0.851 50 E CB -0.040 28.999 29.700 -1.101 0.000 0.795 50 E HN 0.646 nan 8.360 nan 0.000 0.492 51 Q N 0.856 120.555 119.800 -0.169 0.000 2.046 51 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 51 Q C 1.876 177.625 176.000 -0.417 0.000 0.975 51 Q CA 1.375 57.074 55.803 -0.174 0.000 0.836 51 Q CB -0.329 28.405 28.738 -0.005 0.000 0.896 51 Q HN 0.155 nan 8.270 nan 0.000 0.428 52 N N -0.043 118.125 118.700 -0.887 0.000 2.036 52 N HA -0.209 4.531 4.740 -0.001 0.000 0.199 52 N C 1.681 177.013 175.510 -0.298 0.000 1.036 52 N CA 1.893 54.439 53.050 -0.839 0.000 0.870 52 N CB -0.429 37.708 38.487 -0.584 0.000 1.055 52 N HN 0.349 nan 8.380 nan 0.000 0.436 53 L N 0.129 121.217 121.223 -0.225 0.000 2.017 53 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 53 L C 2.505 179.364 176.870 -0.019 0.000 1.073 53 L CA 0.912 55.687 54.840 -0.108 0.000 0.745 53 L CB -0.554 41.410 42.059 -0.160 0.000 0.894 53 L HN 0.015 nan 8.230 nan 0.000 0.432 54 V N -0.117 119.747 119.914 -0.084 0.000 2.332 54 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 54 V C 1.946 178.079 176.094 0.066 0.000 1.055 54 V CA 2.002 64.353 62.300 0.085 0.000 1.038 54 V CB -0.539 31.285 31.823 0.001 0.000 0.651 54 V HN 0.451 nan 8.190 nan 0.000 0.450 55 D N -1.403 118.991 120.400 -0.009 0.000 2.234 55 D HA -0.040 4.600 4.640 -0.001 0.000 0.205 55 D C 1.741 178.016 176.300 -0.041 0.000 0.962 55 D CA 1.208 55.219 54.000 0.019 0.000 0.855 55 D CB 0.013 40.882 40.800 0.116 0.000 0.951 55 D HN 0.511 nan 8.370 nan 0.000 0.500 56 c N -0.450 118.044 118.600 -0.176 0.000 3.545 56 c HA 0.128 4.698 4.570 -0.001 0.000 0.368 56 c C 1.948 175.571 174.090 -0.779 0.000 1.400 56 c CA -0.027 56.080 56.329 -0.370 0.000 1.848 56 c CB -0.311 42.010 42.510 -0.314 0.000 2.576 56 c HN 0.256 nan 8.230 nan 0.000 0.683 57 S N 0.928 116.209 115.700 -0.698 0.000 2.660 57 S HA 0.179 4.648 4.470 -0.001 0.000 0.227 57 S C 1.551 175.965 174.600 -0.311 0.000 0.948 57 S CA 0.708 58.528 58.200 -0.633 0.000 0.948 57 S CB -0.335 62.691 63.200 -0.290 0.000 0.779 57 S HN 0.564 nan 8.310 nan 0.000 0.487 58 G N 3.152 111.801 108.800 -0.251 0.000 2.440 58 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.218 58 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.218 58 G C -0.734 174.053 174.900 -0.188 0.000 1.154 58 G CA 0.629 45.616 45.100 -0.188 0.000 0.767 58 G HN 0.556 nan 8.290 nan 0.000 0.552 59 P HA 0.003 nan 4.420 nan 0.000 0.225 59 P C 1.474 178.684 177.300 -0.151 0.000 1.148 59 P CA 0.858 63.889 63.100 -0.114 0.000 0.779 59 P CB 0.175 31.846 31.700 -0.048 0.000 0.780 60 Q N -1.727 117.957 119.800 -0.194 0.000 2.302 60 Q HA 0.248 4.587 4.340 -0.001 0.000 0.202 60 Q C 1.650 177.240 176.000 -0.684 0.000 0.936 60 Q CA 1.414 57.047 55.803 -0.284 0.000 0.886 60 Q CB -0.309 28.350 28.738 -0.131 0.000 0.986 60 Q HN 0.286 nan 8.270 nan 0.000 0.487 61 G N -1.420 107.018 108.800 -0.603 0.000 2.977 61 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.211 61 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.211 61 G C 0.096 174.733 174.900 -0.439 0.000 0.994 61 G CA -0.589 44.076 45.100 -0.724 0.000 0.795 61 G HN 0.116 nan 8.290 nan 0.000 0.518 62 N N 0.919 119.382 118.700 -0.395 0.000 2.326 62 N HA 0.373 5.112 4.740 -0.001 0.000 0.239 62 N C 0.303 175.630 175.510 -0.305 0.000 1.301 62 N CA 0.510 53.298 53.050 -0.436 0.000 0.909 62 N CB 0.599 38.714 38.487 -0.619 0.000 1.156 62 N HN 0.462 nan 8.380 nan 0.000 0.462 63 E N -0.381 119.639 120.200 -0.299 0.000 3.029 63 E HA 0.227 4.577 4.350 -0.001 0.000 0.196 63 E C 0.753 177.347 176.600 -0.010 0.000 0.973 63 E CA -0.274 56.044 56.400 -0.136 0.000 1.242 63 E CB 0.340 29.961 29.700 -0.132 0.000 1.056 63 E HN 0.821 nan 8.360 nan 0.000 0.469 64 G N 1.053 109.918 108.800 0.108 0.000 2.536 64 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.280 64 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.280 64 G C 1.081 176.195 174.900 0.356 0.000 1.152 64 G CA 0.256 45.509 45.100 0.256 0.000 0.970 64 G HN 0.369 nan 8.290 nan 0.000 0.549 65 c N 1.334 120.062 118.600 0.213 0.000 2.514 65 c HA 0.161 4.730 4.570 -0.001 0.000 0.271 65 c C 2.437 176.631 174.090 0.173 0.000 1.399 65 c CA 1.162 57.615 56.329 0.207 0.000 1.765 65 c CB -1.716 40.868 42.510 0.124 0.000 1.893 65 c HN 0.637 nan 8.230 nan 0.000 0.531 66 N N 0.632 119.402 118.700 0.117 0.000 2.521 66 N HA 0.347 5.087 4.740 -0.001 0.000 0.188 66 N C 0.698 176.237 175.510 0.049 0.000 1.146 66 N CA 0.837 53.925 53.050 0.063 0.000 0.893 66 N CB 0.123 38.622 38.487 0.019 0.000 0.975 66 N HN 0.582 nan 8.380 nan 0.000 0.451 67 G N -1.753 107.105 108.800 0.097 0.000 2.371 67 G HA2 0.390 4.349 3.960 -0.001 0.000 0.663 67 G HA3 0.390 4.349 3.960 -0.001 0.000 0.663 67 G C -0.649 173.918 174.900 -0.554 0.000 1.311 67 G CA -0.721 44.373 45.100 -0.010 0.000 0.985 67 G HN 0.483 nan 8.290 nan 0.000 0.566 68 G N -1.693 106.498 108.800 -1.015 0.000 2.428 68 G HA2 0.675 4.635 3.960 -0.001 0.000 0.304 68 G HA3 0.675 4.635 3.960 -0.001 0.000 0.304 68 G C -1.600 172.845 174.900 -0.758 0.000 1.303 68 G CA -0.378 43.971 45.100 -1.252 0.000 0.825 68 G HN 1.269 nan 8.290 nan 0.000 0.484 69 L N 0.555 121.430 121.223 -0.580 0.000 2.346 69 L HA 0.393 4.732 4.340 -0.001 0.000 0.276 69 L C 1.290 177.957 176.870 -0.338 0.000 1.006 69 L CA -0.993 53.593 54.840 -0.423 0.000 0.817 69 L CB 2.020 43.660 42.059 -0.698 0.000 1.272 69 L HN 0.550 nan 8.230 nan 0.000 0.421 70 M N 0.665 120.090 119.600 -0.292 0.000 2.144 70 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 70 M C 1.296 176.936 176.300 -1.100 0.000 1.067 70 M CA 1.800 56.785 55.300 -0.525 0.000 1.095 70 M CB -0.485 31.911 32.600 -0.340 0.000 1.365 70 M HN 0.592 nan 8.290 nan 0.000 0.406 71 D N -1.287 118.609 120.400 -0.840 0.000 2.117 71 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 71 D C 1.876 177.778 176.300 -0.663 0.000 0.982 71 D CA 1.225 54.624 54.000 -1.003 0.000 0.828 71 D CB -0.384 39.680 40.800 -1.227 0.000 0.967 71 D HN 0.336 nan 8.370 nan 0.000 0.464 72 Y N 1.167 121.181 120.300 -0.478 0.000 2.403 72 Y HA 0.019 4.571 4.550 0.003 0.000 0.291 72 Y C 2.322 178.116 175.900 -0.177 0.000 1.143 72 Y CA 0.116 58.052 58.100 -0.272 0.000 1.257 72 Y CB -0.948 37.337 38.460 -0.291 0.000 0.984 72 Y HN -0.075 nan 8.280 nan 0.000 0.550 73 A N -0.140 122.605 122.820 -0.124 0.000 1.854 73 A HA -0.119 4.200 4.320 -0.001 0.000 0.214 73 A C 1.896 179.517 177.584 0.061 0.000 1.192 73 A CA 1.443 53.470 52.037 -0.017 0.000 0.611 73 A CB -1.180 17.751 19.000 -0.115 0.000 0.832 73 A HN 0.283 nan 8.150 nan 0.000 0.442 74 F N 0.079 120.089 119.950 0.100 0.000 2.216 74 F HA -0.108 4.384 4.527 -0.060 0.000 0.300 74 F C 2.427 178.324 175.800 0.163 0.000 1.085 74 F CA 1.247 59.312 58.000 0.107 0.000 1.326 74 F CB -1.136 37.928 39.000 0.106 0.000 1.027 74 F HN 0.293 nan 8.300 nan 0.000 0.497 75 Q N -0.248 119.757 119.800 0.342 0.000 2.124 75 Q HA -0.242 4.097 4.340 -0.001 0.000 0.202 75 Q C 2.166 178.286 176.000 0.201 0.000 0.977 75 Q CA 1.636 57.626 55.803 0.311 0.000 0.850 75 Q CB -0.801 28.141 28.738 0.340 0.000 0.901 75 Q HN 0.512 nan 8.270 nan 0.000 0.429 76 Y N -0.570 119.776 120.300 0.077 0.000 2.200 76 Y HA -0.110 4.435 4.550 -0.007 0.000 0.290 76 Y C 1.778 177.676 175.900 -0.003 0.000 1.137 76 Y CA 1.493 59.603 58.100 0.017 0.000 1.163 76 Y CB -0.347 38.111 38.460 -0.004 0.000 0.988 76 Y HN -0.008 nan 8.280 nan 0.000 0.518 77 V N 1.019 120.788 119.914 -0.241 0.000 2.626 77 V HA -0.284 3.835 4.120 -0.001 0.000 0.252 77 V C 2.416 178.408 176.094 -0.170 0.000 1.067 77 V CA 2.154 64.277 62.300 -0.296 0.000 1.081 77 V CB -0.732 31.062 31.823 -0.049 0.000 0.686 77 V HN 0.484 nan 8.190 nan 0.000 0.468 78 Q N -0.197 119.578 119.800 -0.042 0.000 2.083 78 Q HA -0.205 4.134 4.340 -0.001 0.000 0.198 78 Q C 1.908 177.875 176.000 -0.055 0.000 0.969 78 Q CA 1.708 57.500 55.803 -0.019 0.000 0.838 78 Q CB 0.009 28.776 28.738 0.048 0.000 0.900 78 Q HN 0.639 nan 8.270 nan 0.000 0.436 79 D N 0.260 120.622 120.400 -0.063 0.000 2.117 79 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 79 D C 1.466 177.684 176.300 -0.136 0.000 0.982 79 D CA 1.023 54.988 54.000 -0.058 0.000 0.828 79 D CB -0.462 40.343 40.800 0.009 0.000 0.967 79 D HN 0.231 nan 8.370 nan 0.000 0.464 80 N N 0.152 118.647 118.700 -0.342 0.000 2.512 80 N HA -0.056 4.684 4.740 -0.001 0.000 0.183 80 N C 1.126 176.484 175.510 -0.253 0.000 1.073 80 N CA 1.144 53.919 53.050 -0.457 0.000 0.911 80 N CB -0.035 37.761 38.487 -1.152 0.000 0.964 80 N HN 0.175 nan 8.380 nan 0.000 0.447 81 G N -1.642 107.060 108.800 -0.163 0.000 2.187 81 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.261 81 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.261 81 G C 0.350 175.226 174.900 -0.039 0.000 1.000 81 G CA 0.720 45.782 45.100 -0.063 0.000 0.718 81 G HN 0.893 nan 8.290 nan 0.000 0.519 82 G N -1.987 106.733 108.800 -0.135 0.000 2.340 82 G HA2 0.582 4.541 3.960 -0.001 0.000 0.300 82 G HA3 0.582 4.541 3.960 -0.001 0.000 0.300 82 G C -1.732 173.066 174.900 -0.170 0.000 1.488 82 G CA -0.068 45.005 45.100 -0.045 0.000 0.878 82 G HN 1.462 nan 8.290 nan 0.000 0.618 83 L N 0.609 121.836 121.223 0.007 0.000 2.438 83 L HA 0.676 5.015 4.340 -0.001 0.000 0.270 83 L C -0.797 176.186 176.870 0.187 0.000 0.972 83 L CA -0.651 54.210 54.840 0.036 0.000 0.831 83 L CB 1.982 44.046 42.059 0.008 0.000 1.273 83 L HN 0.545 nan 8.230 nan 0.000 0.405 84 D N 1.620 122.198 120.400 0.296 0.000 2.378 84 D HA 0.248 4.887 4.640 -0.001 0.000 0.238 84 D C -0.014 176.388 176.300 0.169 0.000 1.180 84 D CA 0.388 54.570 54.000 0.304 0.000 0.895 84 D CB 0.971 42.037 40.800 0.445 0.000 1.192 84 D HN 0.643 nan 8.370 nan 0.000 0.438 85 S N 0.276 116.072 115.700 0.160 0.000 2.592 85 S HA 0.099 4.568 4.470 -0.001 0.000 0.271 85 S C 1.120 175.768 174.600 0.079 0.000 1.326 85 S CA -0.628 57.626 58.200 0.090 0.000 1.024 85 S CB 1.690 64.929 63.200 0.065 0.000 0.921 85 S HN 0.409 nan 8.310 nan 0.000 0.527 86 E N 1.071 121.297 120.200 0.042 0.000 2.070 86 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 86 E C 1.836 178.472 176.600 0.059 0.000 1.004 86 E CA 1.833 58.261 56.400 0.046 0.000 0.805 86 E CB -0.318 29.398 29.700 0.026 0.000 0.744 86 E HN 0.765 nan 8.360 nan 0.000 0.451 87 E N -0.237 119.977 120.200 0.022 0.000 2.086 87 E HA -0.224 4.126 4.350 -0.001 0.000 0.205 87 E C 1.964 178.530 176.600 -0.057 0.000 1.027 87 E CA 1.980 58.369 56.400 -0.018 0.000 0.830 87 E CB -0.305 29.366 29.700 -0.048 0.000 0.751 87 E HN 0.408 nan 8.360 nan 0.000 0.456 88 S N -1.485 114.158 115.700 -0.094 0.000 2.548 88 S HA -0.040 4.430 4.470 -0.001 0.000 0.215 88 S C 0.624 175.239 174.600 0.025 0.000 0.976 88 S CA -0.177 57.913 58.200 -0.184 0.000 0.908 88 S CB 0.179 63.085 63.200 -0.490 0.000 0.781 88 S HN 0.238 nan 8.310 nan 0.000 0.519 89 Y N 2.376 122.668 120.300 -0.013 0.000 2.512 89 Y HA 0.483 5.037 4.550 0.007 0.000 0.326 89 Y C -3.181 172.738 175.900 0.031 0.000 1.008 89 Y CA -3.330 54.788 58.100 0.031 0.000 1.139 89 Y CB 0.595 39.102 38.460 0.079 0.000 1.137 89 Y HN 0.095 nan 8.280 nan 0.000 0.630 90 P HA 0.028 nan 4.420 nan 0.000 0.272 90 P C -0.674 176.750 177.300 0.207 0.000 1.223 90 P CA 0.175 63.380 63.100 0.174 0.000 0.784 90 P CB 0.640 32.405 31.700 0.109 0.000 0.923 91 Y N 1.494 121.833 120.300 0.065 0.000 2.411 91 Y HA 0.052 4.611 4.550 0.015 0.000 0.333 91 Y C 1.020 176.966 175.900 0.077 0.000 1.186 91 Y CA 0.709 58.840 58.100 0.052 0.000 1.381 91 Y CB 0.605 39.104 38.460 0.064 0.000 1.273 91 Y HN 0.464 nan 8.280 nan 0.000 0.546 92 E N 3.867 123.722 120.200 -0.575 0.000 2.759 92 E HA 0.317 4.667 4.350 -0.001 0.000 0.220 92 E C 0.422 176.736 176.600 -0.477 0.000 0.974 92 E CA 0.403 56.589 56.400 -0.356 0.000 1.148 92 E CB 0.607 30.215 29.700 -0.153 0.000 1.059 92 E HN 0.828 nan 8.360 nan 0.000 0.493 93 A N 0.904 123.087 122.820 -1.062 0.000 2.744 93 A HA -0.229 4.091 4.320 -0.001 0.000 0.300 93 A C 0.518 177.973 177.584 -0.214 0.000 1.512 93 A CA 1.742 53.477 52.037 -0.504 0.000 0.851 93 A CB -1.967 17.008 19.000 -0.041 0.000 0.987 93 A HN 0.236 nan 8.150 nan 0.000 0.507 94 T N -1.450 112.963 114.554 -0.234 0.000 2.923 94 T HA 0.493 4.842 4.350 -0.001 0.000 0.311 94 T C -1.021 173.638 174.700 -0.068 0.000 1.183 94 T CA -0.007 62.034 62.100 -0.098 0.000 1.020 94 T CB 1.473 70.297 68.868 -0.073 0.000 1.165 94 T HN 0.557 nan 8.240 nan 0.000 0.482 95 E N 2.920 123.111 120.200 -0.016 0.000 2.130 95 E HA 0.361 4.710 4.350 -0.001 0.000 0.284 95 E C -0.387 176.219 176.600 0.011 0.000 1.018 95 E CA -0.243 56.163 56.400 0.010 0.000 0.817 95 E CB 0.610 30.329 29.700 0.033 0.000 1.078 95 E HN 0.539 nan 8.360 nan 0.000 0.396 96 E N 1.602 121.816 120.200 0.024 0.000 2.404 96 E HA 0.217 4.567 4.350 -0.001 0.000 0.264 96 E C -0.720 175.910 176.600 0.049 0.000 0.946 96 E CA -0.804 55.614 56.400 0.029 0.000 0.806 96 E CB 1.713 31.428 29.700 0.025 0.000 1.334 96 E HN 0.570 nan 8.360 nan 0.000 0.429 97 S N -0.334 115.392 115.700 0.042 0.000 2.579 97 S HA 0.013 4.482 4.470 -0.001 0.000 0.275 97 S C 0.355 175.012 174.600 0.094 0.000 1.345 97 S CA -0.681 57.550 58.200 0.051 0.000 1.031 97 S CB 0.567 63.788 63.200 0.033 0.000 0.892 97 S HN 0.599 nan 8.310 nan 0.000 0.529 98 c N 3.871 122.536 118.600 0.109 0.000 2.648 98 c HA 0.398 4.967 4.570 -0.001 0.000 0.415 98 c C 0.904 175.107 174.090 0.189 0.000 1.366 98 c CA -0.270 56.172 56.329 0.189 0.000 1.756 98 c CB -1.195 41.410 42.510 0.158 0.000 2.549 98 c HN 0.984 nan 8.230 nan 0.000 0.597 99 K N 4.817 125.366 120.400 0.248 0.000 2.706 99 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 99 K C -0.528 176.147 176.600 0.125 0.000 1.102 99 K CA -0.386 55.930 56.287 0.050 0.000 1.058 99 K CB 0.277 32.659 32.500 -0.198 0.000 0.779 99 K HN 0.751 nan 8.250 nan 0.000 0.483 100 Y N 2.718 123.201 120.300 0.304 0.000 2.805 100 Y HA -0.033 4.518 4.550 0.001 0.000 0.331 100 Y C -0.307 175.697 175.900 0.173 0.000 1.241 100 Y CA 0.036 58.343 58.100 0.345 0.000 1.546 100 Y CB 0.210 38.860 38.460 0.317 0.000 1.248 100 Y HN 0.078 nan 8.280 nan 0.000 0.559 101 N N 8.502 126.905 118.700 -0.495 0.000 2.483 101 N HA 0.345 5.084 4.740 -0.001 0.000 0.267 101 N C -2.306 172.762 175.510 -0.736 0.000 0.998 101 N CA -2.548 50.179 53.050 -0.538 0.000 0.918 101 N CB 1.784 40.142 38.487 -0.216 0.000 1.215 101 N HN 0.345 nan 8.380 nan 0.000 0.500 102 P HA -0.119 nan 4.420 nan 0.000 0.226 102 P C 1.103 178.287 177.300 -0.192 0.000 1.153 102 P CA 0.700 63.555 63.100 -0.409 0.000 0.777 102 P CB 0.645 32.251 31.700 -0.156 0.000 0.794 103 K N 0.101 120.335 120.400 -0.276 0.000 2.009 103 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 103 K C 1.164 177.634 176.600 -0.215 0.000 1.049 103 K CA 1.487 57.595 56.287 -0.298 0.000 0.929 103 K CB -0.393 31.809 32.500 -0.497 0.000 0.714 103 K HN 0.137 nan 8.250 nan 0.000 0.440 104 Y N 0.895 121.174 120.300 -0.035 0.000 2.471 104 Y HA 0.126 4.675 4.550 -0.002 0.000 0.321 104 Y C 0.755 176.692 175.900 0.063 0.000 1.195 104 Y CA -0.297 57.813 58.100 0.016 0.000 1.272 104 Y CB -0.337 38.139 38.460 0.028 0.000 1.097 104 Y HN -0.097 nan 8.280 nan 0.000 0.507 105 S N 0.579 116.386 115.700 0.177 0.000 2.549 105 S HA 0.283 4.752 4.470 -0.001 0.000 0.279 105 S C 0.999 175.685 174.600 0.145 0.000 1.321 105 S CA -0.183 58.141 58.200 0.207 0.000 1.054 105 S CB 0.635 63.968 63.200 0.221 0.000 0.899 105 S HN 0.272 nan 8.310 nan 0.000 0.497 106 V N 1.897 121.888 119.914 0.129 0.000 3.398 106 V HA 0.757 4.876 4.120 -0.001 0.000 0.298 106 V C 0.310 176.440 176.094 0.062 0.000 1.496 106 V CA 0.298 62.651 62.300 0.089 0.000 1.044 106 V CB -0.744 31.130 31.823 0.086 0.000 0.880 106 V HN 0.926 nan 8.190 nan 0.000 0.443 107 A N 0.313 123.170 122.820 0.062 0.000 2.602 107 A HA 0.890 5.209 4.320 -0.001 0.000 0.290 107 A C -1.140 176.458 177.584 0.024 0.000 1.114 107 A CA -0.375 51.684 52.037 0.035 0.000 0.683 107 A CB 2.147 21.166 19.000 0.032 0.000 1.281 107 A HN 0.324 nan 8.150 nan 0.000 0.416 108 N N -1.341 117.364 118.700 0.008 0.000 3.308 108 N HA 0.593 5.332 4.740 -0.001 0.000 0.276 108 N C -2.411 173.097 175.510 -0.004 0.000 1.533 108 N CA 0.295 53.342 53.050 -0.004 0.000 0.878 108 N CB 1.936 40.418 38.487 -0.008 0.000 1.566 108 N HN 1.003 nan 8.380 nan 0.000 0.546 109 D N -1.460 118.939 120.400 -0.002 0.000 2.654 109 D HA 0.525 5.164 4.640 -0.001 0.000 0.231 109 D C -1.379 174.922 176.300 0.002 0.000 1.239 109 D CA -0.814 53.185 54.000 -0.001 0.000 0.790 109 D CB 1.282 42.087 40.800 0.008 0.000 1.480 109 D HN 0.508 nan 8.370 nan 0.000 0.442 110 A N 1.162 123.975 122.820 -0.012 0.000 2.532 110 A HA 0.737 5.056 4.320 -0.001 0.000 0.273 110 A C 1.124 178.689 177.584 -0.031 0.000 1.342 110 A CA 0.592 52.617 52.037 -0.021 0.000 0.929 110 A CB -1.250 17.731 19.000 -0.031 0.000 1.051 110 A HN 1.518 nan 8.150 nan 0.000 0.521 111 G N -0.674 108.135 108.800 0.015 0.000 2.378 111 G HA2 0.271 4.230 3.960 -0.001 0.000 0.198 111 G HA3 0.271 4.230 3.960 -0.001 0.000 0.198 111 G C -0.470 174.474 174.900 0.073 0.000 1.223 111 G CA -0.270 44.838 45.100 0.014 0.000 1.088 111 G HN 1.613 nan 8.290 nan 0.000 0.530 112 F N -2.383 117.535 119.950 -0.053 0.000 2.711 112 F HA 0.854 5.387 4.527 0.010 0.000 0.313 112 F C -0.696 174.977 175.800 -0.211 0.000 1.141 112 F CA -1.492 56.428 58.000 -0.135 0.000 0.941 112 F CB 1.504 40.558 39.000 0.091 0.000 1.349 112 F HN 0.705 nan 8.300 nan 0.000 0.464 113 V N 1.419 121.251 119.914 -0.137 0.000 2.588 113 V HA 0.395 4.514 4.120 -0.001 0.000 0.304 113 V C -1.337 174.778 176.094 0.036 0.000 1.042 113 V CA -0.640 61.551 62.300 -0.181 0.000 0.877 113 V CB 1.735 33.278 31.823 -0.466 0.000 0.996 113 V HN 0.705 nan 8.190 nan 0.000 0.425 114 D N 4.135 124.616 120.400 0.135 0.000 2.232 114 D HA 0.507 5.147 4.640 -0.001 0.000 0.242 114 D C -0.151 176.215 176.300 0.109 0.000 1.093 114 D CA -0.022 54.061 54.000 0.138 0.000 0.845 114 D CB 1.867 42.748 40.800 0.135 0.000 1.124 114 D HN 0.337 nan 8.370 nan 0.000 0.467 115 I N 3.354 123.997 120.570 0.121 0.000 2.395 115 I HA 0.167 4.337 4.170 -0.001 0.000 0.289 115 I C -1.828 174.333 176.117 0.073 0.000 1.023 115 I CA -1.777 59.595 61.300 0.119 0.000 1.350 115 I CB 0.670 38.751 38.000 0.135 0.000 1.409 115 I HN 0.054 nan 8.210 nan 0.000 0.507 116 P HA -0.112 nan 4.420 nan 0.000 0.266 116 P C -0.324 177.001 177.300 0.042 0.000 1.180 116 P CA -0.021 63.110 63.100 0.051 0.000 0.765 116 P CB 0.398 32.130 31.700 0.053 0.000 0.806 117 K N 2.446 122.867 120.400 0.034 0.000 3.000 117 K HA 0.020 4.339 4.320 -0.001 0.000 0.265 117 K C -0.259 176.365 176.600 0.039 0.000 1.260 117 K CA 0.269 56.572 56.287 0.028 0.000 1.209 117 K CB -0.314 32.199 32.500 0.021 0.000 1.484 117 K HN 0.419 nan 8.250 nan 0.000 0.283 118 Q N -0.390 119.440 119.800 0.049 0.000 2.359 118 Q HA 0.149 4.489 4.340 -0.001 0.000 0.274 118 Q C -0.029 176.028 176.000 0.095 0.000 1.074 118 Q CA -0.503 55.341 55.803 0.069 0.000 0.810 118 Q CB 1.999 30.776 28.738 0.066 0.000 1.342 118 Q HN 0.168 nan 8.270 nan 0.000 0.427 119 E N 1.025 121.312 120.200 0.144 0.000 2.204 119 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 119 E C 0.851 177.620 176.600 0.282 0.000 0.989 119 E CA 0.890 57.452 56.400 0.270 0.000 0.824 119 E CB 0.310 30.225 29.700 0.358 0.000 0.756 119 E HN 0.341 nan 8.360 nan 0.000 0.477 120 K N 0.778 121.270 120.400 0.153 0.000 2.057 120 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 120 K C 1.944 178.606 176.600 0.102 0.000 1.050 120 K CA 1.199 57.545 56.287 0.098 0.000 0.935 120 K CB -0.122 32.411 32.500 0.055 0.000 0.715 120 K HN 0.064 nan 8.250 nan 0.000 0.439 121 A N 0.525 123.403 122.820 0.098 0.000 1.933 121 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 121 A C 2.021 179.667 177.584 0.103 0.000 1.175 121 A CA 1.311 53.401 52.037 0.088 0.000 0.628 121 A CB -0.633 18.413 19.000 0.076 0.000 0.814 121 A HN 0.312 nan 8.150 nan 0.000 0.444 122 L N -0.602 120.688 121.223 0.112 0.000 2.012 122 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 122 L C 2.491 179.498 176.870 0.228 0.000 1.073 122 L CA 2.634 57.524 54.840 0.083 0.000 0.748 122 L CB -0.507 41.487 42.059 -0.108 0.000 0.891 122 L HN 0.539 nan 8.230 nan 0.000 0.431 123 M N -0.509 119.318 119.600 0.377 0.000 2.080 123 M HA -0.265 4.214 4.480 -0.001 0.000 0.260 123 M C 2.230 178.589 176.300 0.098 0.000 1.068 123 M CA 2.392 57.809 55.300 0.195 0.000 1.109 123 M CB -0.246 32.276 32.600 -0.130 0.000 1.342 123 M HN 0.408 nan 8.290 nan 0.000 0.405 124 K N 0.004 120.455 120.400 0.085 0.000 2.025 124 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 124 K C 1.938 178.600 176.600 0.105 0.000 1.049 124 K CA 1.487 57.824 56.287 0.084 0.000 0.933 124 K CB -0.922 31.615 32.500 0.062 0.000 0.714 124 K HN 0.337 nan 8.250 nan 0.000 0.438 125 A N 2.051 124.924 122.820 0.088 0.000 1.903 125 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 125 A C 2.523 180.139 177.584 0.054 0.000 1.191 125 A CA 2.205 54.257 52.037 0.026 0.000 0.638 125 A CB -1.080 17.931 19.000 0.018 0.000 0.823 125 A HN 0.168 nan 8.150 nan 0.000 0.451 126 V N -0.610 119.417 119.914 0.187 0.000 2.332 126 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 126 V C 2.927 179.332 176.094 0.518 0.000 1.055 126 V CA 2.118 64.635 62.300 0.361 0.000 1.038 126 V CB -1.012 31.126 31.823 0.525 0.000 0.651 126 V HN 0.660 nan 8.190 nan 0.000 0.450 127 A N 0.032 123.091 122.820 0.398 0.000 2.072 127 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 127 A C 2.321 180.093 177.584 0.314 0.000 1.156 127 A CA 1.587 53.828 52.037 0.339 0.000 0.701 127 A CB -0.440 18.716 19.000 0.260 0.000 0.816 127 A HN 0.614 nan 8.150 nan 0.000 0.458 128 T N -4.127 110.560 114.554 0.221 0.000 3.040 128 T HA 0.160 4.509 4.350 -0.001 0.000 0.252 128 T C 1.395 176.151 174.700 0.094 0.000 1.064 128 T CA 1.133 63.321 62.100 0.147 0.000 1.110 128 T CB 0.201 69.119 68.868 0.085 0.000 0.921 128 T HN 0.048 nan 8.240 nan 0.000 0.480 129 V N 0.289 120.206 119.914 0.005 0.000 2.854 129 V HA 0.664 4.783 4.120 -0.001 0.000 0.236 129 V C 1.423 177.327 176.094 -0.317 0.000 1.157 129 V CA 0.594 62.775 62.300 -0.198 0.000 1.187 129 V CB -0.063 31.418 31.823 -0.569 0.000 0.949 129 V HN 0.891 nan 8.190 nan 0.000 0.488 130 G N -0.133 108.429 108.800 -0.397 0.000 2.340 130 G HA2 0.126 4.085 3.960 -0.001 0.000 0.282 130 G HA3 0.126 4.085 3.960 -0.001 0.000 0.282 130 G C -3.320 171.244 174.900 -0.560 0.000 1.312 130 G CA -0.759 43.706 45.100 -1.058 0.000 0.942 130 G HN 0.083 nan 8.290 nan 0.000 0.495 131 P HA 0.349 nan 4.420 nan 0.000 0.261 131 P C -0.274 177.006 177.300 -0.033 0.000 1.173 131 P CA 0.236 63.275 63.100 -0.101 0.000 0.760 131 P CB 0.307 31.982 31.700 -0.041 0.000 0.783 132 I N 1.998 122.596 120.570 0.047 0.000 2.466 132 I HA 0.179 4.348 4.170 -0.001 0.000 0.289 132 I C 0.336 176.498 176.117 0.075 0.000 1.026 132 I CA -0.583 60.755 61.300 0.062 0.000 1.078 132 I CB 1.557 39.584 38.000 0.045 0.000 1.249 132 I HN 0.165 nan 8.210 nan 0.000 0.429 133 S N 5.365 121.138 115.700 0.121 0.000 2.549 133 S HA 0.586 5.055 4.470 -0.001 0.000 0.279 133 S C 0.056 174.680 174.600 0.041 0.000 1.321 133 S CA -0.517 57.746 58.200 0.106 0.000 1.054 133 S CB 1.218 64.549 63.200 0.219 0.000 0.899 133 S HN 0.540 nan 8.310 nan 0.000 0.497 134 V N -0.852 119.048 119.914 -0.023 0.000 3.120 134 V HA 0.957 5.077 4.120 -0.001 0.000 0.303 134 V C -0.670 175.367 176.094 -0.094 0.000 1.238 134 V CA -1.340 60.918 62.300 -0.070 0.000 1.008 134 V CB 1.443 33.193 31.823 -0.121 0.000 1.064 134 V HN 0.945 nan 8.190 nan 0.000 0.434 135 A N 4.143 126.905 122.820 -0.096 0.000 2.292 135 A HA 0.969 5.289 4.320 -0.001 0.000 0.319 135 A C -0.338 177.187 177.584 -0.098 0.000 1.206 135 A CA -0.499 51.477 52.037 -0.101 0.000 0.835 135 A CB 0.691 19.638 19.000 -0.089 0.000 1.164 135 A HN 1.916 nan 8.150 nan 0.000 0.505 136 I N -1.150 119.358 120.570 -0.103 0.000 3.002 136 I HA 0.637 4.806 4.170 -0.001 0.000 0.310 136 I C -0.754 175.288 176.117 -0.125 0.000 1.087 136 I CA -0.959 60.279 61.300 -0.103 0.000 1.017 136 I CB 2.065 40.008 38.000 -0.094 0.000 1.226 136 I HN 0.421 nan 8.210 nan 0.000 0.443 137 D N 3.239 123.565 120.400 -0.124 0.000 2.380 137 D HA 0.505 5.144 4.640 -0.001 0.000 0.230 137 D C 0.022 176.192 176.300 -0.217 0.000 1.154 137 D CA -0.327 53.593 54.000 -0.134 0.000 0.859 137 D CB 1.559 42.315 40.800 -0.073 0.000 1.045 137 D HN 0.776 nan 8.370 nan 0.000 0.495 138 A N 3.111 125.702 122.820 -0.383 0.000 2.701 138 A HA 0.447 4.767 4.320 -0.001 0.000 0.297 138 A C 1.081 178.490 177.584 -0.292 0.000 1.197 138 A CA -0.247 51.365 52.037 -0.707 0.000 0.963 138 A CB 0.081 18.265 19.000 -1.360 0.000 1.175 138 A HN 0.509 nan 8.150 nan 0.000 0.531 139 G N 0.028 108.687 108.800 -0.234 0.000 3.574 139 G HA2 0.474 4.433 3.960 -0.001 0.000 0.262 139 G HA3 0.474 4.433 3.960 -0.001 0.000 0.262 139 G C -0.273 174.292 174.900 -0.558 0.000 1.231 139 G CA -0.006 44.893 45.100 -0.336 0.000 1.608 139 G HN 0.629 nan 8.290 nan 0.000 0.628 140 H N -2.054 117.050 119.070 0.057 0.000 3.046 140 H HA 0.181 4.735 4.556 -0.003 0.000 0.361 140 H C 0.687 176.057 175.328 0.070 0.000 1.235 140 H CA -0.765 55.328 56.048 0.075 0.000 1.146 140 H CB 1.845 31.689 29.762 0.138 0.000 1.859 140 H HN 0.140 nan 8.280 nan 0.000 0.548 141 E N 0.906 121.150 120.200 0.073 0.000 2.171 141 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 141 E C 1.504 177.922 176.600 -0.303 0.000 0.997 141 E CA 1.889 58.124 56.400 -0.276 0.000 0.810 141 E CB 0.208 29.674 29.700 -0.390 0.000 0.738 141 E HN 0.635 nan 8.360 nan 0.000 0.467 142 S N -0.012 115.734 115.700 0.077 0.000 2.359 142 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 142 S C 1.891 176.786 174.600 0.492 0.000 1.035 142 S CA 1.135 59.513 58.200 0.297 0.000 1.018 142 S CB -0.777 62.667 63.200 0.408 0.000 0.876 142 S HN 0.417 nan 8.310 nan 0.000 0.448 143 F N 2.856 123.007 119.950 0.335 0.000 2.113 143 F HA 0.095 4.612 4.527 -0.017 0.000 0.297 143 F C 2.116 178.257 175.800 0.569 0.000 1.103 143 F CA 1.005 59.097 58.000 0.154 0.000 1.248 143 F CB -0.412 38.609 39.000 0.036 0.000 0.999 143 F HN 0.095 nan 8.300 nan 0.000 0.475 144 L N -0.848 120.831 121.223 0.761 0.000 2.010 144 L HA -0.309 4.031 4.340 -0.001 0.000 0.219 144 L C 2.215 179.601 176.870 0.859 0.000 1.077 144 L CA 1.543 56.878 54.840 0.825 0.000 0.773 144 L CB -1.131 41.225 42.059 0.496 0.000 0.892 144 L HN 0.139 nan 8.230 nan 0.000 0.436 145 F N -1.682 118.437 119.950 0.282 0.000 2.797 145 F HA 0.076 4.600 4.527 -0.004 0.000 0.302 145 F C 0.986 176.753 175.800 -0.055 0.000 1.130 145 F CA -1.425 56.636 58.000 0.102 0.000 1.387 145 F CB -1.339 37.727 39.000 0.111 0.000 1.107 145 F HN -0.024 nan 8.300 nan 0.000 0.577 146 Y N 2.253 122.501 120.300 -0.087 0.000 2.804 146 Y HA -0.030 4.525 4.550 0.008 0.000 0.338 146 Y C 1.088 176.700 175.900 -0.481 0.000 1.252 146 Y CA 0.014 57.931 58.100 -0.305 0.000 1.576 146 Y CB 0.377 38.508 38.460 -0.549 0.000 1.223 146 Y HN -0.049 nan 8.280 nan 0.000 0.536 147 K N 3.563 123.487 120.400 -0.793 0.000 2.172 147 K HA 0.109 4.429 4.320 -0.001 0.000 0.203 147 K C -0.218 175.797 176.600 -0.975 0.000 1.040 147 K CA 1.007 56.873 56.287 -0.702 0.000 0.974 147 K CB 0.199 32.465 32.500 -0.390 0.000 0.857 147 K HN 0.770 nan 8.250 nan 0.000 0.464 148 E N -1.242 118.310 120.200 -1.080 0.000 2.439 148 E HA 0.514 4.863 4.350 -0.001 0.000 0.279 148 E C 0.038 176.379 176.600 -0.431 0.000 1.077 148 E CA -0.554 55.378 56.400 -0.779 0.000 0.849 148 E CB 1.054 30.550 29.700 -0.340 0.000 1.408 148 E HN 0.217 nan 8.360 nan 0.000 0.457 149 G N 0.055 108.807 108.800 -0.080 0.000 2.341 149 G HA2 0.035 3.995 3.960 -0.001 0.000 0.196 149 G HA3 0.035 3.995 3.960 -0.001 0.000 0.196 149 G C -1.260 173.746 174.900 0.176 0.000 1.231 149 G CA -0.395 44.735 45.100 0.051 0.000 1.155 149 G HN 0.575 nan 8.290 nan 0.000 0.529 150 I N 0.470 121.160 120.570 0.200 0.000 2.410 150 I HA 0.325 4.494 4.170 -0.001 0.000 0.286 150 I C -0.546 175.770 176.117 0.331 0.000 1.009 150 I CA -0.707 60.734 61.300 0.234 0.000 1.111 150 I CB 1.857 39.963 38.000 0.177 0.000 1.262 150 I HN 0.534 nan 8.210 nan 0.000 0.443 151 Y N 7.369 127.808 120.300 0.232 0.000 2.650 151 Y HA 0.125 4.678 4.550 0.006 0.000 0.342 151 Y C -1.007 175.106 175.900 0.355 0.000 1.110 151 Y CA 0.162 58.406 58.100 0.241 0.000 1.438 151 Y CB 0.074 38.562 38.460 0.046 0.000 1.181 151 Y HN 0.407 nan 8.280 nan 0.000 0.526 152 F N 6.606 126.435 119.950 -0.202 0.000 2.539 152 F HA 0.371 4.897 4.527 -0.001 0.000 0.328 152 F C -1.302 174.322 175.800 -0.293 0.000 1.148 152 F CA -0.840 57.034 58.000 -0.211 0.000 0.940 152 F CB 0.974 39.797 39.000 -0.295 0.000 1.194 152 F HN 0.453 nan 8.300 nan 0.000 0.438 153 E N 8.453 128.343 120.200 -0.516 0.000 2.129 153 E HA 0.489 4.839 4.350 -0.001 0.000 0.268 153 E C -2.385 173.955 176.600 -0.435 0.000 0.900 153 E CA -2.723 53.392 56.400 -0.476 0.000 0.755 153 E CB 1.795 31.206 29.700 -0.482 0.000 1.117 153 E HN 0.311 nan 8.360 nan 0.000 0.410 154 P HA -0.143 nan 4.420 nan 0.000 0.217 154 P C 0.204 177.437 177.300 -0.112 0.000 1.148 154 P CA 1.338 64.383 63.100 -0.092 0.000 0.834 154 P CB 0.303 32.015 31.700 0.019 0.000 0.783 155 D N -2.248 118.036 120.400 -0.192 0.000 2.342 155 D HA 0.011 4.651 4.640 -0.001 0.000 0.221 155 D C 0.151 176.449 176.300 -0.003 0.000 1.101 155 D CA -0.341 53.600 54.000 -0.097 0.000 0.837 155 D CB -0.676 40.070 40.800 -0.090 0.000 0.938 155 D HN -0.005 nan 8.370 nan 0.000 0.508 156 c N -0.470 118.070 118.600 -0.100 0.000 2.705 156 c HA 0.550 5.119 4.570 -0.001 0.000 0.348 156 c C 0.652 174.722 174.090 -0.034 0.000 1.386 156 c CA -0.199 56.103 56.329 -0.045 0.000 2.361 156 c CB 0.347 42.636 42.510 -0.368 0.000 2.486 156 c HN 0.362 nan 8.230 nan 0.000 0.728 157 S N -0.307 115.366 115.700 -0.044 0.000 2.632 157 S HA 0.505 4.975 4.470 -0.001 0.000 0.289 157 S C 0.118 174.688 174.600 -0.049 0.000 1.115 157 S CA -0.055 58.125 58.200 -0.033 0.000 0.889 157 S CB 1.856 65.047 63.200 -0.016 0.000 1.116 157 S HN 0.802 nan 8.310 nan 0.000 0.486 158 S N 0.171 115.856 115.700 -0.024 0.000 2.603 158 S HA 0.316 4.785 4.470 -0.001 0.000 0.232 158 S C 0.374 174.963 174.600 -0.018 0.000 1.016 158 S CA -0.192 57.999 58.200 -0.016 0.000 0.976 158 S CB -0.105 63.101 63.200 0.010 0.000 0.921 158 S HN 0.661 nan 8.310 nan 0.000 0.516 159 E N 0.393 120.581 120.200 -0.021 0.000 2.444 159 E HA 0.192 4.541 4.350 -0.001 0.000 0.209 159 E C -0.690 175.891 176.600 -0.032 0.000 0.806 159 E CA 0.213 56.600 56.400 -0.022 0.000 1.240 159 E CB -0.216 29.476 29.700 -0.013 0.000 1.238 159 E HN 0.269 nan 8.360 nan 0.000 0.591 160 D N 1.592 121.971 120.400 -0.035 0.000 2.524 160 D HA 0.229 4.869 4.640 -0.001 0.000 0.222 160 D C -0.704 175.562 176.300 -0.055 0.000 1.142 160 D CA 0.045 54.019 54.000 -0.044 0.000 0.973 160 D CB 0.089 40.863 40.800 -0.043 0.000 1.025 160 D HN -0.129 nan 8.370 nan 0.000 0.519 161 M N 1.641 121.207 119.600 -0.057 0.000 2.108 161 M HA 0.195 4.674 4.480 -0.001 0.000 0.354 161 M C 0.549 176.813 176.300 -0.060 0.000 1.229 161 M CA -0.349 54.911 55.300 -0.066 0.000 1.081 161 M CB 1.339 33.898 32.600 -0.068 0.000 1.606 161 M HN 0.104 nan 8.290 nan 0.000 0.467 162 D N -0.629 119.736 120.400 -0.059 0.000 2.449 162 D HA 0.040 4.679 4.640 -0.001 0.000 0.210 162 D C -0.166 176.161 176.300 0.045 0.000 1.094 162 D CA 0.381 54.363 54.000 -0.030 0.000 0.846 162 D CB 0.130 40.896 40.800 -0.057 0.000 1.003 162 D HN 0.508 nan 8.370 nan 0.000 0.504 163 H N 0.049 119.040 119.070 -0.132 0.000 2.823 163 H HA 0.605 5.194 4.556 0.056 0.000 0.332 163 H C -0.160 175.092 175.328 -0.127 0.000 0.980 163 H CA -0.782 55.184 56.048 -0.137 0.000 1.286 163 H CB 1.560 31.161 29.762 -0.268 0.000 1.541 163 H HN 0.042 nan 8.280 nan 0.000 0.521 164 G N 3.814 112.408 108.800 -0.345 0.000 2.361 164 G HA2 0.485 4.444 3.960 -0.001 0.000 0.260 164 G HA3 0.485 4.444 3.960 -0.001 0.000 0.260 164 G C -0.348 174.225 174.900 -0.545 0.000 1.261 164 G CA 0.342 45.251 45.100 -0.318 0.000 0.897 164 G HN 0.634 nan 8.290 nan 0.000 0.499 165 V N 0.562 120.281 119.914 -0.325 0.000 3.076 165 V HA 0.857 4.976 4.120 -0.001 0.000 0.311 165 V C -1.009 175.017 176.094 -0.113 0.000 1.346 165 V CA -1.370 60.769 62.300 -0.268 0.000 1.056 165 V CB 1.730 33.419 31.823 -0.223 0.000 1.093 165 V HN 0.674 nan 8.190 nan 0.000 0.468 166 L N 0.489 121.677 121.223 -0.059 0.000 2.409 166 L HA 0.774 5.114 4.340 -0.001 0.000 0.272 166 L C -0.830 176.093 176.870 0.088 0.000 0.980 166 L CA -0.328 54.525 54.840 0.022 0.000 0.826 166 L CB 1.969 44.052 42.059 0.040 0.000 1.268 166 L HN 0.641 nan 8.230 nan 0.000 0.407 167 V N 5.670 125.648 119.914 0.107 0.000 2.406 167 V HA 0.241 4.360 4.120 -0.001 0.000 0.272 167 V C 0.694 176.954 176.094 0.277 0.000 1.043 167 V CA -0.033 62.384 62.300 0.195 0.000 0.915 167 V CB 1.301 33.196 31.823 0.120 0.000 0.988 167 V HN 0.647 nan 8.190 nan 0.000 0.466 168 V N 1.823 121.942 119.914 0.342 0.000 3.276 168 V HA 0.868 4.987 4.120 -0.001 0.000 0.319 168 V C 0.618 176.936 176.094 0.373 0.000 1.427 168 V CA 0.481 63.016 62.300 0.391 0.000 1.102 168 V CB -0.338 31.685 31.823 0.334 0.000 1.020 168 V HN 1.171 nan 8.190 nan 0.000 0.456 169 G N 0.150 109.163 108.800 0.355 0.000 2.340 169 G HA2 0.409 4.369 3.960 -0.001 0.000 0.282 169 G HA3 0.409 4.369 3.960 -0.001 0.000 0.282 169 G C -1.309 173.763 174.900 0.287 0.000 1.312 169 G CA 0.047 45.218 45.100 0.118 0.000 0.942 169 G HN 1.578 nan 8.290 nan 0.000 0.495 170 Y N -2.648 117.628 120.300 -0.040 0.000 2.687 170 Y HA 0.797 5.342 4.550 -0.009 0.000 0.338 170 Y C 0.215 175.787 175.900 -0.546 0.000 1.189 170 Y CA -0.158 57.783 58.100 -0.264 0.000 1.097 170 Y CB 0.812 39.076 38.460 -0.327 0.000 1.342 170 Y HN 2.208 nan 8.280 nan 0.000 0.461 171 G N 0.606 108.917 108.800 -0.814 0.000 2.450 171 G HA2 0.574 4.533 3.960 -0.001 0.000 0.273 171 G HA3 0.574 4.533 3.960 -0.001 0.000 0.273 171 G C -2.053 172.438 174.900 -0.682 0.000 1.221 171 G CA -0.333 44.306 45.100 -0.767 0.000 0.900 171 G HN 1.243 nan 8.290 nan 0.000 0.483 172 F N -1.308 118.431 119.950 -0.352 0.000 2.643 172 F HA 0.914 5.440 4.527 -0.001 0.000 0.314 172 F C -0.518 175.390 175.800 0.180 0.000 1.096 172 F CA -1.247 56.737 58.000 -0.026 0.000 0.953 172 F CB 1.487 40.456 39.000 -0.050 0.000 1.345 172 F HN 0.570 nan 8.300 nan 0.000 0.468 180 N N 1.458 120.170 118.700 0.020 0.000 3.209 180 N HA 0.278 5.017 4.740 -0.001 0.000 0.309 180 N C -1.242 174.383 175.510 0.192 0.000 1.384 180 N CA 0.111 53.217 53.050 0.092 0.000 1.173 180 N CB -0.086 38.465 38.487 0.107 0.000 1.460 180 N HN 0.284 nan 8.380 nan 0.000 0.534 181 K N 0.693 121.168 120.400 0.125 0.000 2.095 181 K HA 0.354 4.673 4.320 -0.001 0.000 0.252 181 K C -0.789 175.896 176.600 0.142 0.000 0.977 181 K CA -0.663 55.678 56.287 0.091 0.000 0.900 181 K CB 1.212 33.681 32.500 -0.053 0.000 1.060 181 K HN 0.266 nan 8.250 nan 0.000 0.449 182 Y N -2.339 117.945 120.300 -0.028 0.000 2.670 182 Y HA 0.532 5.077 4.550 -0.008 0.000 0.334 182 Y C -1.881 173.958 175.900 -0.102 0.000 1.185 182 Y CA -1.642 56.453 58.100 -0.009 0.000 1.053 182 Y CB 0.702 39.233 38.460 0.119 0.000 1.298 182 Y HN 0.505 nan 8.280 nan 0.000 0.459 183 W N 2.242 123.798 121.300 0.428 0.000 2.520 183 W HA 0.602 5.275 4.660 0.021 0.000 0.323 183 W C -1.046 175.753 176.519 0.466 0.000 1.062 183 W CA -0.863 56.700 57.345 0.363 0.000 1.215 183 W CB 1.766 31.386 29.460 0.267 0.000 1.340 183 W HN 0.458 nan 8.180 nan 0.000 0.516 184 L N 4.970 126.573 121.223 0.633 0.000 2.295 184 L HA 0.449 4.788 4.340 -0.001 0.000 0.288 184 L C -0.541 176.580 176.870 0.419 0.000 1.079 184 L CA -0.415 54.713 54.840 0.480 0.000 0.830 184 L CB -0.146 42.119 42.059 0.343 0.000 1.200 184 L HN 0.207 nan 8.230 nan 0.000 0.438 185 V N 5.050 125.186 119.914 0.371 0.000 2.547 185 V HA 0.461 4.581 4.120 -0.001 0.000 0.299 185 V C 0.020 176.272 176.094 0.263 0.000 1.040 185 V CA -0.977 61.487 62.300 0.274 0.000 0.913 185 V CB 1.690 33.625 31.823 0.186 0.000 0.992 185 V HN 0.675 nan 8.190 nan 0.000 0.449 186 K N 3.207 123.684 120.400 0.129 0.000 2.213 186 K HA 0.443 4.762 4.320 -0.001 0.000 0.270 186 K C -0.633 175.831 176.600 -0.227 0.000 1.002 186 K CA -0.469 55.740 56.287 -0.130 0.000 0.868 186 K CB 1.085 33.554 32.500 -0.052 0.000 1.093 186 K HN 0.747 nan 8.250 nan 0.000 0.454 187 N N 0.585 119.067 118.700 -0.363 0.000 2.471 187 N HA 0.265 5.004 4.740 -0.001 0.000 0.288 187 N C -1.087 174.132 175.510 -0.485 0.000 1.220 187 N CA -0.650 52.103 53.050 -0.494 0.000 0.893 187 N CB 1.714 39.728 38.487 -0.788 0.000 1.256 187 N HN 0.492 nan 8.380 nan 0.000 0.534 188 S N 0.062 115.416 115.700 -0.575 0.000 2.499 188 S HA 0.306 4.775 4.470 -0.001 0.000 0.238 188 S C -0.828 173.614 174.600 -0.263 0.000 1.205 188 S CA -0.682 57.197 58.200 -0.535 0.000 1.203 188 S CB -0.516 62.202 63.200 -0.803 0.000 0.954 188 S HN 0.524 nan 8.310 nan 0.000 0.484 189 W N 1.976 123.053 121.300 -0.370 0.000 2.145 189 W HA 0.613 5.295 4.660 0.037 0.000 0.370 189 W C 0.952 177.390 176.519 -0.134 0.000 0.850 189 W CA -1.101 56.070 57.345 -0.289 0.000 2.615 189 W CB -0.448 28.768 29.460 -0.406 0.000 1.376 189 W HN 0.720 nan 8.180 nan 0.000 0.654 190 G N 1.887 110.711 108.800 0.041 0.000 2.870 190 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.685 190 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.685 190 G C 0.941 175.917 174.900 0.127 0.000 1.556 190 G CA 0.080 45.215 45.100 0.058 0.000 1.042 190 G HN 0.452 nan 8.290 nan 0.000 0.592 191 E N 0.066 120.325 120.200 0.099 0.000 2.409 191 E HA -0.084 4.266 4.350 -0.001 0.000 0.198 191 E C 1.579 178.270 176.600 0.152 0.000 1.024 191 E CA 1.340 57.815 56.400 0.124 0.000 0.861 191 E CB 0.047 29.805 29.700 0.098 0.000 0.788 191 E HN 0.803 nan 8.360 nan 0.000 0.521 192 E N 0.236 120.528 120.200 0.154 0.000 2.347 192 E HA -0.074 4.275 4.350 -0.001 0.000 0.196 192 E C -0.001 176.715 176.600 0.194 0.000 1.008 192 E CA 0.156 56.636 56.400 0.134 0.000 0.852 192 E CB 0.020 29.783 29.700 0.104 0.000 0.783 192 E HN 0.322 nan 8.360 nan 0.000 0.505 193 W N 1.393 122.743 121.300 0.084 0.000 2.261 193 W HA 0.318 4.986 4.660 0.014 0.000 0.323 193 W C 1.026 177.603 176.519 0.096 0.000 1.243 193 W CA 0.959 58.378 57.345 0.123 0.000 1.210 193 W CB 0.516 30.119 29.460 0.239 0.000 1.149 193 W HN 0.222 nan 8.180 nan 0.000 0.562 194 G N 4.263 112.648 108.800 -0.692 0.000 2.564 194 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.273 194 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.273 194 G C -0.405 174.382 174.900 -0.188 0.000 1.242 194 G CA 0.254 44.937 45.100 -0.697 0.000 0.951 194 G HN 1.018 nan 8.290 nan 0.000 0.564 195 M N 1.868 121.478 119.600 0.017 0.000 2.103 195 M HA 0.492 4.971 4.480 -0.001 0.000 0.350 195 M C 1.223 177.659 176.300 0.225 0.000 1.100 195 M CA 0.931 56.275 55.300 0.074 0.000 1.042 195 M CB -0.215 32.433 32.600 0.079 0.000 1.368 195 M HN 2.641 nan 8.290 nan 0.000 0.404 196 G N 2.837 111.744 108.800 0.179 0.000 2.233 196 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.270 196 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.270 196 G C 0.803 175.868 174.900 0.275 0.000 1.011 196 G CA 0.516 45.765 45.100 0.248 0.000 0.762 196 G HN 1.770 nan 8.290 nan 0.000 0.511 197 G N -3.008 105.939 108.800 0.245 0.000 2.175 197 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 197 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 197 G C 0.343 175.289 174.900 0.076 0.000 0.982 197 G CA 0.816 46.032 45.100 0.194 0.000 0.641 197 G HN 1.194 nan 8.290 nan 0.000 0.527 198 Y N -1.138 119.310 120.300 0.246 0.000 2.480 198 Y HA 0.755 5.308 4.550 0.004 0.000 0.323 198 Y C 0.550 176.588 175.900 0.230 0.000 1.267 198 Y CA -0.462 57.763 58.100 0.208 0.000 1.336 198 Y CB 1.950 40.487 38.460 0.129 0.000 1.361 198 Y HN 0.460 nan 8.280 nan 0.000 0.518 199 V N 1.164 121.250 119.914 0.286 0.000 2.852 199 V HA 0.386 4.505 4.120 -0.001 0.000 0.300 199 V C -1.666 174.427 176.094 -0.001 0.000 1.205 199 V CA -1.119 61.132 62.300 -0.082 0.000 0.940 199 V CB 1.714 33.371 31.823 -0.278 0.000 1.047 199 V HN 0.727 nan 8.190 nan 0.000 0.429 200 K N 7.004 127.375 120.400 -0.048 0.000 2.201 200 K HA 0.659 4.979 4.320 -0.001 0.000 0.278 200 K C -0.755 175.941 176.600 0.159 0.000 1.027 200 K CA -0.550 55.751 56.287 0.024 0.000 0.909 200 K CB 1.274 33.567 32.500 -0.346 0.000 1.062 200 K HN 0.519 nan 8.250 nan 0.000 0.465 201 M N 2.252 122.078 119.600 0.376 0.000 2.134 201 M HA 0.238 4.717 4.480 -0.001 0.000 0.310 201 M C -0.456 176.185 176.300 0.569 0.000 0.966 201 M CA -1.083 54.502 55.300 0.474 0.000 0.922 201 M CB 1.447 34.329 32.600 0.470 0.000 1.537 201 M HN 0.789 nan 8.290 nan 0.000 0.424 202 A N 3.920 127.054 122.820 0.523 0.000 2.568 202 A HA -0.099 4.220 4.320 -0.001 0.000 0.273 202 A C 0.327 178.192 177.584 0.469 0.000 0.978 202 A CA 1.013 53.313 52.037 0.439 0.000 0.946 202 A CB -0.448 18.785 19.000 0.390 0.000 0.842 202 A HN 0.777 nan 8.150 nan 0.000 0.484 203 K N 2.523 123.077 120.400 0.257 0.000 2.164 203 K HA 0.372 4.691 4.320 -0.001 0.000 0.258 203 K C -0.569 176.064 176.600 0.054 0.000 0.951 203 K CA -0.472 55.850 56.287 0.058 0.000 0.844 203 K CB 0.659 32.815 32.500 -0.572 0.000 1.099 203 K HN 0.670 nan 8.250 nan 0.000 0.435 204 D N 2.655 123.124 120.400 0.116 0.000 2.746 204 D HA -0.149 4.490 4.640 -0.001 0.000 0.236 204 D C -0.758 175.602 176.300 0.100 0.000 1.129 204 D CA 0.787 54.835 54.000 0.081 0.000 0.691 204 D CB -0.433 40.353 40.800 -0.025 0.000 1.077 204 D HN 0.652 nan 8.370 nan 0.000 0.432 205 R N 0.470 121.076 120.500 0.177 0.000 2.795 205 R HA 0.183 4.522 4.340 -0.001 0.000 0.320 205 R C 0.632 177.068 176.300 0.227 0.000 1.223 205 R CA -0.341 55.865 56.100 0.175 0.000 1.305 205 R CB 0.707 31.115 30.300 0.180 0.000 1.318 205 R HN 0.258 nan 8.270 nan 0.000 0.636 206 R N 1.613 122.222 120.500 0.183 0.000 3.407 206 R HA -0.204 4.135 4.340 -0.001 0.000 0.277 206 R C -0.827 175.583 176.300 0.184 0.000 1.119 206 R CA 0.877 57.075 56.100 0.163 0.000 0.750 206 R CB -2.050 28.338 30.300 0.147 0.000 1.258 206 R HN 0.544 nan 8.270 nan 0.000 0.432 207 N N 0.530 119.359 118.700 0.214 0.000 2.696 207 N HA -0.230 4.509 4.740 -0.001 0.000 0.256 207 N C -0.549 175.081 175.510 0.200 0.000 1.031 207 N CA 1.524 54.689 53.050 0.193 0.000 0.730 207 N CB -0.949 37.605 38.487 0.113 0.000 0.894 207 N HN 0.682 nan 8.380 nan 0.000 0.544 208 H N 0.871 120.046 119.070 0.174 0.000 3.001 208 H HA 0.143 4.698 4.556 -0.001 0.000 0.334 208 H C 1.209 176.599 175.328 0.103 0.000 1.034 208 H CA 1.326 57.453 56.048 0.131 0.000 1.420 208 H CB 0.211 30.095 29.762 0.204 0.000 1.405 208 H HN 0.486 nan 8.280 nan 0.000 0.593 209 c N 3.150 121.500 118.600 -0.418 0.000 4.205 209 c HA -0.187 4.382 4.570 -0.001 0.000 0.289 209 c C 1.644 175.680 174.090 -0.090 0.000 1.477 209 c CA 1.310 57.493 56.329 -0.244 0.000 2.008 209 c CB -2.430 39.979 42.510 -0.168 0.000 1.303 209 c HN 1.426 nan 8.230 nan 0.000 0.796 210 G N -0.310 108.463 108.800 -0.045 0.000 2.249 210 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.273 210 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.273 210 G C 0.525 175.394 174.900 -0.051 0.000 1.036 210 G CA 0.473 45.555 45.100 -0.030 0.000 0.824 210 G HN 1.001 nan 8.290 nan 0.000 0.504 211 I N -0.711 119.825 120.570 -0.057 0.000 2.454 211 I HA 0.154 4.323 4.170 -0.001 0.000 0.254 211 I C 2.231 178.225 176.117 -0.204 0.000 1.156 211 I CA 1.848 63.060 61.300 -0.146 0.000 1.433 211 I CB 0.060 37.930 38.000 -0.216 0.000 1.082 211 I HN 0.420 nan 8.210 nan 0.000 0.432 212 A N -1.218 121.520 122.820 -0.136 0.000 2.574 212 A HA 0.265 4.584 4.320 -0.001 0.000 0.283 212 A C 1.817 179.374 177.584 -0.044 0.000 1.270 212 A CA -0.007 51.965 52.037 -0.109 0.000 0.945 212 A CB -0.099 18.859 19.000 -0.071 0.000 1.127 212 A HN 0.308 nan 8.150 nan 0.000 0.522 213 S N -0.063 115.611 115.700 -0.044 0.000 2.406 213 S HA 0.205 4.674 4.470 -0.001 0.000 0.224 213 S C 1.284 175.863 174.600 -0.035 0.000 1.030 213 S CA 1.063 59.246 58.200 -0.029 0.000 0.958 213 S CB 0.126 63.308 63.200 -0.030 0.000 0.811 213 S HN 0.838 nan 8.310 nan 0.000 0.489 214 A N 0.882 123.672 122.820 -0.051 0.000 3.253 214 A HA 0.759 5.078 4.320 -0.001 0.000 0.290 214 A C -0.023 177.536 177.584 -0.042 0.000 0.950 214 A CA -0.472 51.533 52.037 -0.053 0.000 0.986 214 A CB 0.023 18.976 19.000 -0.079 0.000 1.104 214 A HN 0.339 nan 8.150 nan 0.000 0.481 215 A N 0.983 123.792 122.820 -0.018 0.000 2.327 215 A HA 0.824 5.144 4.320 -0.001 0.000 0.283 215 A C 0.497 178.130 177.584 0.083 0.000 1.127 215 A CA 0.379 52.423 52.037 0.012 0.000 0.810 215 A CB 0.343 19.336 19.000 -0.012 0.000 1.066 215 A HN 1.698 nan 8.150 nan 0.000 0.492 216 S N 0.296 116.082 115.700 0.143 0.000 2.615 216 S HA 0.821 5.290 4.470 -0.001 0.000 0.269 216 S C -1.020 173.766 174.600 0.309 0.000 1.161 216 S CA -0.497 57.832 58.200 0.215 0.000 0.817 216 S CB 1.089 64.388 63.200 0.166 0.000 1.131 216 S HN 1.869 nan 8.310 nan 0.000 0.467 217 Y N -2.185 118.145 120.300 0.050 0.000 2.581 217 Y HA 0.854 5.393 4.550 -0.018 0.000 0.337 217 Y C -3.437 172.278 175.900 -0.308 0.000 1.108 217 Y CA -2.490 55.511 58.100 -0.165 0.000 1.033 217 Y CB 0.655 39.055 38.460 -0.101 0.000 1.318 217 Y HN 0.588 nan 8.280 nan 0.000 0.459 218 P HA 0.170 nan 4.420 nan 0.000 0.278 218 P C -0.587 176.582 177.300 -0.218 0.000 1.238 218 P CA -0.137 62.652 63.100 -0.519 0.000 0.794 218 P CB 1.328 32.651 31.700 -0.628 0.000 0.955 219 T N 2.223 116.677 114.554 -0.167 0.000 2.992 219 T HA 0.244 4.593 4.350 -0.001 0.000 0.299 219 T C 0.617 175.290 174.700 -0.046 0.000 1.027 219 T CA -0.125 61.923 62.100 -0.088 0.000 1.001 219 T CB -0.347 68.457 68.868 -0.107 0.000 1.005 219 T HN 0.083 nan 8.240 nan 0.000 0.599 220 V N 0.000 119.900 119.914 -0.024 0.000 2.409 220 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 220 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 220 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556