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 1q6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 P HA 0.402 nan 4.420 nan 0.000 0.268 2 P C -0.745 176.536 177.300 -0.030 0.000 1.205 2 P CA 0.033 63.113 63.100 -0.033 0.000 0.771 2 P CB 0.385 32.058 31.700 -0.045 0.000 0.858 3 D N 0.845 121.248 120.400 0.006 0.000 2.488 3 D HA 0.290 4.930 4.640 0.000 0.000 0.238 3 D C -0.002 176.319 176.300 0.036 0.000 1.138 3 D CA 0.747 54.781 54.000 0.057 0.000 0.873 3 D CB 0.201 41.102 40.800 0.169 0.000 1.183 3 D HN 0.444 nan 8.370 nan 0.000 0.458 4 S N 0.056 115.647 115.700 -0.182 0.000 2.580 4 S HA 0.550 5.020 4.470 0.000 0.000 0.281 4 S C -1.392 172.820 174.600 -0.646 0.000 1.129 4 S CA -1.006 56.881 58.200 -0.522 0.000 0.862 4 S CB 1.409 64.436 63.200 -0.288 0.000 1.090 4 S HN 0.331 nan 8.310 nan 0.000 0.451 5 V N 1.204 120.596 119.914 -0.869 0.000 2.969 5 V HA 0.740 4.860 4.120 0.000 0.000 0.304 5 V C -2.194 173.596 176.094 -0.506 0.000 1.192 5 V CA -0.325 61.573 62.300 -0.670 0.000 0.962 5 V CB 2.166 33.536 31.823 -0.754 0.000 1.045 5 V HN 1.152 nan 8.190 nan 0.000 0.428 6 D N 4.144 124.287 120.400 -0.428 0.000 2.389 6 D HA 0.313 4.953 4.640 0.000 0.000 0.256 6 D C -0.041 176.102 176.300 -0.262 0.000 1.239 6 D CA -0.221 53.635 54.000 -0.239 0.000 0.925 6 D CB 1.077 41.786 40.800 -0.152 0.000 1.145 6 D HN 0.505 nan 8.370 nan 0.000 0.542 7 Y N 1.972 122.206 120.300 -0.110 0.000 2.639 7 Y HA -0.005 4.545 4.550 0.000 0.000 0.297 7 Y C 2.203 178.094 175.900 -0.016 0.000 1.151 7 Y CA 0.757 58.771 58.100 -0.144 0.000 1.335 7 Y CB 0.104 38.471 38.460 -0.154 0.000 0.994 7 Y HN 0.293 nan 8.280 nan 0.000 0.548 8 R N 0.010 120.575 120.500 0.108 0.000 2.115 8 R HA -0.105 4.235 4.340 0.000 0.000 0.226 8 R C 1.939 178.272 176.300 0.055 0.000 1.100 8 R CA 1.171 57.324 56.100 0.087 0.000 0.980 8 R CB -0.141 30.145 30.300 -0.022 0.000 0.875 8 R HN 0.285 nan 8.270 nan 0.000 0.445 9 K N 0.703 121.100 120.400 -0.004 0.000 2.211 9 K HA -0.092 4.228 4.320 0.000 0.000 0.203 9 K C 1.451 178.066 176.600 0.025 0.000 1.050 9 K CA 1.062 57.340 56.287 -0.014 0.000 0.945 9 K CB 0.113 32.574 32.500 -0.065 0.000 0.732 9 K HN 0.090 nan 8.250 nan 0.000 0.451 10 K N -0.323 120.107 120.400 0.051 0.000 2.444 10 K HA 0.066 4.386 4.320 0.000 0.000 0.193 10 K C 0.674 177.459 176.600 0.309 0.000 1.024 10 K CA 0.445 56.816 56.287 0.140 0.000 1.077 10 K CB 0.706 33.232 32.500 0.043 0.000 0.833 10 K HN 0.298 nan 8.250 nan 0.000 0.517 11 G N 0.858 109.811 108.800 0.254 0.000 2.143 11 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 11 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 11 G C 0.352 175.421 174.900 0.282 0.000 0.991 11 G CA 0.051 45.287 45.100 0.226 0.000 0.689 11 G HN 0.481 nan 8.290 nan 0.000 0.522 12 Y N -0.641 119.732 120.300 0.121 0.000 2.511 12 Y HA 0.376 4.926 4.550 0.000 0.000 0.279 12 Y C 1.258 177.212 175.900 0.089 0.000 1.157 12 Y CA 0.218 58.376 58.100 0.096 0.000 1.300 12 Y CB 0.833 39.355 38.460 0.104 0.000 1.052 12 Y HN 0.211 nan 8.280 nan 0.000 0.529 13 V N 0.679 120.753 119.914 0.267 0.000 2.495 13 V HA 0.251 4.371 4.120 0.000 0.000 0.298 13 V C 0.234 176.430 176.094 0.170 0.000 1.031 13 V CA -1.063 61.367 62.300 0.217 0.000 0.871 13 V CB 1.484 33.465 31.823 0.264 0.000 0.988 13 V HN 0.142 nan 8.190 nan 0.000 0.432 14 T N 3.093 117.731 114.554 0.140 0.000 2.824 14 T HA 0.564 4.915 4.350 0.000 0.000 0.277 14 T C -2.572 172.204 174.700 0.127 0.000 0.975 14 T CA -1.916 60.252 62.100 0.113 0.000 0.966 14 T CB 1.131 70.051 68.868 0.087 0.000 1.054 14 T HN 0.443 nan 8.240 nan 0.000 0.533 15 P HA 0.224 nan 4.420 nan 0.000 0.269 15 P C -0.545 176.797 177.300 0.070 0.000 1.215 15 P CA -0.540 62.622 63.100 0.104 0.000 0.780 15 P CB 0.264 32.013 31.700 0.082 0.000 0.898 16 V N 3.703 123.648 119.914 0.052 0.000 2.585 16 V HA 0.027 4.148 4.120 0.000 0.000 0.296 16 V C 0.836 176.892 176.094 -0.064 0.000 1.035 16 V CA 0.455 62.727 62.300 -0.047 0.000 1.084 16 V CB -0.162 31.621 31.823 -0.066 0.000 0.953 16 V HN 0.462 nan 8.190 nan 0.000 0.483 17 K N 3.310 123.612 120.400 -0.162 0.000 2.210 17 K HA 0.458 4.778 4.320 0.000 0.000 0.236 17 K C -0.294 176.083 176.600 -0.372 0.000 1.016 17 K CA -0.899 55.242 56.287 -0.244 0.000 0.913 17 K CB 0.819 33.146 32.500 -0.288 0.000 1.141 17 K HN 0.563 nan 8.250 nan 0.000 0.462 18 N N 1.218 119.708 118.700 -0.350 0.000 2.448 18 N HA 0.106 4.846 4.740 0.000 0.000 0.279 18 N C 0.172 175.521 175.510 -0.269 0.000 1.025 18 N CA -0.038 52.868 53.050 -0.238 0.000 0.898 18 N CB 1.350 39.814 38.487 -0.038 0.000 1.303 18 N HN 0.374 nan 8.380 nan 0.000 0.495 19 Q N 1.830 121.449 119.800 -0.301 0.000 2.170 19 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 19 Q C 1.050 177.218 176.000 0.279 0.000 0.976 19 Q CA 1.158 56.965 55.803 0.006 0.000 0.858 19 Q CB -0.093 28.698 28.738 0.088 0.000 0.907 19 Q HN 0.920 nan 8.270 nan 0.000 0.433 20 G N 1.194 110.072 108.800 0.129 0.000 2.562 20 G HA2 -0.382 3.578 3.960 0.000 0.000 0.250 20 G HA3 -0.382 3.578 3.960 0.000 0.000 0.250 20 G C -0.422 174.515 174.900 0.061 0.000 1.269 20 G CA 0.014 45.176 45.100 0.103 0.000 0.919 20 G HN 0.346 nan 8.290 nan 0.000 0.574 21 Q N -0.024 119.800 119.800 0.039 0.000 3.150 21 Q HA 0.475 4.815 4.340 0.000 0.000 0.297 21 Q C -0.321 175.702 176.000 0.039 0.000 1.382 21 Q CA 0.040 55.852 55.803 0.015 0.000 1.059 21 Q CB -0.601 28.133 28.738 -0.006 0.000 1.559 21 Q HN 0.987 nan 8.270 nan 0.000 0.548 22 c N 0.422 119.072 118.600 0.084 0.000 2.811 22 c HA 0.608 5.178 4.570 0.000 0.000 0.352 22 c C 0.717 174.892 174.090 0.142 0.000 1.098 22 c CA -0.445 55.951 56.329 0.112 0.000 1.295 22 c CB 1.244 43.847 42.510 0.156 0.000 1.758 22 c HN 0.741 nan 8.230 nan 0.000 0.488 23 G N 3.668 112.547 108.800 0.131 0.000 3.401 23 G HA2 0.300 4.260 3.960 0.000 0.000 0.251 23 G HA3 0.300 4.260 3.960 0.000 0.000 0.251 23 G C 0.792 175.804 174.900 0.187 0.000 0.960 23 G CA 0.474 45.669 45.100 0.159 0.000 1.900 23 G HN 1.287 nan 8.290 nan 0.000 0.645 24 S N -1.026 114.741 115.700 0.112 0.000 2.582 24 S HA -0.042 4.428 4.470 0.000 0.000 0.234 24 S C 2.203 176.662 174.600 -0.236 0.000 0.961 24 S CA 0.153 58.241 58.200 -0.188 0.000 0.953 24 S CB -0.872 62.279 63.200 -0.081 0.000 0.800 24 S HN 0.747 nan 8.310 nan 0.000 0.471 25 C N 1.435 120.717 119.300 -0.029 0.000 2.391 25 C HA -0.126 4.334 4.460 0.000 0.000 0.276 25 C C 2.710 177.593 174.990 -0.179 0.000 1.217 25 C CA 0.737 59.685 59.018 -0.117 0.000 1.766 25 C CB -2.099 25.406 27.740 -0.391 0.000 2.046 25 C HN 0.887 nan 8.230 nan 0.000 0.475 26 W N 2.671 123.873 121.300 -0.162 0.000 2.338 26 W HA -0.068 4.592 4.660 0.000 0.000 0.304 26 W C 2.253 178.654 176.519 -0.197 0.000 1.212 26 W CA 1.541 58.765 57.345 -0.202 0.000 1.264 26 W CB -1.571 27.749 29.460 -0.234 0.000 1.142 26 W HN 0.493 nan 8.180 nan 0.000 0.512 27 A N 0.913 123.014 122.820 -1.199 0.000 1.898 27 A HA -0.092 4.228 4.320 0.000 0.000 0.216 27 A C 1.908 179.073 177.584 -0.697 0.000 1.181 27 A CA 1.570 52.876 52.037 -1.218 0.000 0.620 27 A CB -1.433 16.561 19.000 -1.676 0.000 0.819 27 A HN 0.276 nan 8.150 nan 0.000 0.442 28 F N -0.216 119.445 119.950 -0.481 0.000 2.234 28 F HA -0.098 4.429 4.527 0.000 0.000 0.299 28 F C 2.933 178.609 175.800 -0.207 0.000 1.087 28 F CA 1.349 59.153 58.000 -0.328 0.000 1.340 28 F CB -0.211 38.588 39.000 -0.335 0.000 1.031 28 F HN 0.271 nan 8.300 nan 0.000 0.500 29 S N -0.489 115.192 115.700 -0.032 0.000 2.355 29 S HA -0.171 4.299 4.470 0.000 0.000 0.222 29 S C 2.312 176.947 174.600 0.058 0.000 1.031 29 S CA 1.786 59.981 58.200 -0.007 0.000 0.993 29 S CB -0.459 62.716 63.200 -0.043 0.000 0.859 29 S HN 0.296 nan 8.310 nan 0.000 0.453 30 S N 0.900 116.602 115.700 0.003 0.000 2.348 30 S HA -0.074 4.397 4.470 0.000 0.000 0.221 30 S C 1.939 176.668 174.600 0.214 0.000 1.033 30 S CA 1.443 59.699 58.200 0.094 0.000 1.010 30 S CB -0.733 62.380 63.200 -0.146 0.000 0.891 30 S HN 0.407 nan 8.310 nan 0.000 0.442 31 V N 1.860 121.792 119.914 0.030 0.000 2.332 31 V HA -0.176 3.944 4.120 0.000 0.000 0.248 31 V C 2.611 178.746 176.094 0.068 0.000 1.055 31 V CA 1.983 64.294 62.300 0.018 0.000 1.038 31 V CB -1.495 30.253 31.823 -0.124 0.000 0.651 31 V HN 0.615 nan 8.190 nan 0.000 0.450 32 G N -0.689 108.157 108.800 0.075 0.000 2.422 32 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 32 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 32 G C 1.743 176.706 174.900 0.105 0.000 1.146 32 G CA 1.019 46.173 45.100 0.089 0.000 0.769 32 G HN 0.617 nan 8.290 nan 0.000 0.547 33 A N 0.470 123.380 122.820 0.150 0.000 1.898 33 A HA 0.174 4.494 4.320 0.000 0.000 0.216 33 A C 2.420 180.044 177.584 0.068 0.000 1.181 33 A CA 1.095 53.212 52.037 0.134 0.000 0.620 33 A CB -0.361 18.780 19.000 0.235 0.000 0.819 33 A HN 0.339 nan 8.150 nan 0.000 0.442 34 L N -0.636 120.650 121.223 0.104 0.000 2.046 34 L HA -0.212 4.128 4.340 0.000 0.000 0.208 34 L C 2.567 179.453 176.870 0.025 0.000 1.077 34 L CA 1.655 56.528 54.840 0.054 0.000 0.747 34 L CB -0.551 41.574 42.059 0.110 0.000 0.896 34 L HN 0.456 nan 8.230 nan 0.000 0.432 35 E N -0.063 120.160 120.200 0.038 0.000 2.077 35 E HA -0.179 4.171 4.350 0.000 0.000 0.193 35 E C 2.249 178.839 176.600 -0.017 0.000 0.989 35 E CA 1.078 57.489 56.400 0.018 0.000 0.800 35 E CB -0.355 29.370 29.700 0.042 0.000 0.746 35 E HN 0.551 nan 8.360 nan 0.000 0.452 36 G N 0.873 109.678 108.800 0.009 0.000 2.422 36 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 36 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 36 G C 1.532 176.365 174.900 -0.111 0.000 1.146 36 G CA 0.466 45.567 45.100 0.002 0.000 0.769 36 G HN 0.087 nan 8.290 nan 0.000 0.547 37 Q N -0.427 119.331 119.800 -0.070 0.000 2.230 37 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 37 Q C 2.518 178.453 176.000 -0.108 0.000 0.963 37 Q CA 0.415 56.171 55.803 -0.079 0.000 0.866 37 Q CB -0.430 28.283 28.738 -0.043 0.000 0.931 37 Q HN 0.468 nan 8.270 nan 0.000 0.452 38 L N 1.184 122.348 121.223 -0.099 0.000 2.027 38 L HA -0.171 4.169 4.340 0.000 0.000 0.206 38 L C 2.260 179.036 176.870 -0.156 0.000 1.074 38 L CA 1.857 56.643 54.840 -0.089 0.000 0.745 38 L CB -0.507 41.521 42.059 -0.052 0.000 0.898 38 L HN 0.006 nan 8.230 nan 0.000 0.433 39 K N 0.184 120.427 120.400 -0.261 0.000 2.026 39 K HA -0.254 4.066 4.320 0.000 0.000 0.208 39 K C 2.224 178.530 176.600 -0.490 0.000 1.048 39 K CA 2.069 58.113 56.287 -0.405 0.000 0.929 39 K CB -0.374 31.761 32.500 -0.609 0.000 0.713 39 K HN 0.210 nan 8.250 nan 0.000 0.439 40 K N 0.490 120.531 120.400 -0.599 0.000 2.009 40 K HA -0.131 4.189 4.320 0.000 0.000 0.210 40 K C 1.725 178.261 176.600 -0.106 0.000 1.049 40 K CA 1.763 57.879 56.287 -0.285 0.000 0.929 40 K CB -0.060 32.401 32.500 -0.066 0.000 0.714 40 K HN -0.003 nan 8.250 nan 0.000 0.440 41 K N -0.528 119.816 120.400 -0.093 0.000 2.167 41 K HA -0.007 4.313 4.320 0.000 0.000 0.203 41 K C 2.041 178.616 176.600 -0.041 0.000 1.052 41 K CA 1.734 57.994 56.287 -0.045 0.000 0.956 41 K CB -0.152 32.329 32.500 -0.032 0.000 0.735 41 K HN 0.573 nan 8.250 nan 0.000 0.451 42 T N -4.146 110.372 114.554 -0.060 0.000 2.985 42 T HA 0.283 4.633 4.350 0.000 0.000 0.254 42 T C 1.321 175.996 174.700 -0.042 0.000 1.021 42 T CA 0.738 62.813 62.100 -0.041 0.000 0.957 42 T CB 0.624 69.472 68.868 -0.034 0.000 1.047 42 T HN 0.268 nan 8.240 nan 0.000 0.511 43 G N 1.996 110.755 108.800 -0.069 0.000 2.195 43 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 43 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 43 G C -0.088 174.779 174.900 -0.055 0.000 0.984 43 G CA 0.379 45.448 45.100 -0.053 0.000 0.633 43 G HN 1.034 nan 8.290 nan 0.000 0.525 44 K N -0.867 119.494 120.400 -0.065 0.000 2.546 44 K HA 0.767 5.087 4.320 0.000 0.000 0.264 44 K C -0.689 175.879 176.600 -0.054 0.000 0.937 44 K CA -1.096 55.163 56.287 -0.046 0.000 0.833 44 K CB 1.992 34.481 32.500 -0.017 0.000 1.378 44 K HN 0.811 nan 8.250 nan 0.000 0.432 45 L N -0.761 120.440 121.223 -0.037 0.000 2.257 45 L HA 0.835 5.175 4.340 0.000 0.000 0.257 45 L C -1.161 175.712 176.870 0.004 0.000 1.033 45 L CA -1.041 53.784 54.840 -0.025 0.000 0.835 45 L CB 0.804 42.842 42.059 -0.035 0.000 1.398 45 L HN 0.776 nan 8.230 nan 0.000 0.429 46 L N -2.158 119.074 121.223 0.015 0.000 2.600 46 L HA 0.662 5.002 4.340 0.000 0.000 0.257 46 L C -0.956 175.935 176.870 0.035 0.000 1.048 46 L CA -0.904 53.953 54.840 0.028 0.000 0.869 46 L CB 0.776 42.852 42.059 0.028 0.000 1.482 46 L HN 0.545 nan 8.230 nan 0.000 0.408 47 N N 1.161 119.887 118.700 0.043 0.000 2.475 47 N HA 0.480 5.220 4.740 0.000 0.000 0.267 47 N C -0.641 174.892 175.510 0.038 0.000 1.169 47 N CA 0.016 53.093 53.050 0.045 0.000 0.947 47 N CB 0.758 39.277 38.487 0.054 0.000 1.061 47 N HN 0.574 nan 8.380 nan 0.000 0.466 48 L N 0.274 121.512 121.223 0.025 0.000 2.400 48 L HA 0.295 4.635 4.340 0.000 0.000 0.264 48 L C 1.050 177.905 176.870 -0.026 0.000 1.061 48 L CA -0.707 54.144 54.840 0.018 0.000 0.799 48 L CB 1.001 43.074 42.059 0.023 0.000 1.240 48 L HN 0.385 nan 8.230 nan 0.000 0.461 49 S N 2.093 117.774 115.700 -0.031 0.000 2.411 49 S HA 0.243 4.713 4.470 0.000 0.000 0.304 49 S C -1.428 173.009 174.600 -0.272 0.000 1.098 49 S CA -1.512 56.622 58.200 -0.110 0.000 1.068 49 S CB 0.546 63.711 63.200 -0.057 0.000 1.032 49 S HN 0.361 nan 8.310 nan 0.000 0.511 50 P HA -0.100 nan 4.420 nan 0.000 0.222 50 P C 1.219 178.200 177.300 -0.532 0.000 1.153 50 P CA 0.645 63.318 63.100 -0.712 0.000 0.798 50 P CB 0.292 31.101 31.700 -1.485 0.000 0.796 51 Q N 1.078 120.689 119.800 -0.315 0.000 2.124 51 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 51 Q C 2.197 177.818 176.000 -0.631 0.000 0.977 51 Q CA 1.779 57.414 55.803 -0.280 0.000 0.850 51 Q CB -1.294 27.365 28.738 -0.132 0.000 0.901 51 Q HN 0.278 nan 8.270 nan 0.000 0.429 52 N N -1.179 116.973 118.700 -0.915 0.000 2.104 52 N HA -0.167 4.573 4.740 0.000 0.000 0.190 52 N C 1.558 176.821 175.510 -0.411 0.000 1.024 52 N CA 1.160 53.680 53.050 -0.883 0.000 0.853 52 N CB -0.044 38.206 38.487 -0.396 0.000 1.008 52 N HN 0.278 nan 8.380 nan 0.000 0.424 53 L N 0.186 121.197 121.223 -0.353 0.000 2.044 53 L HA -0.092 4.248 4.340 0.000 0.000 0.205 53 L C 2.410 179.218 176.870 -0.103 0.000 1.075 53 L CA 0.562 55.245 54.840 -0.261 0.000 0.747 53 L CB -0.532 41.380 42.059 -0.246 0.000 0.903 53 L HN 0.069 nan 8.230 nan 0.000 0.435 54 V N 0.308 120.091 119.914 -0.217 0.000 2.282 54 V HA -0.326 3.794 4.120 0.000 0.000 0.249 54 V C 2.055 178.163 176.094 0.023 0.000 1.057 54 V CA 2.174 64.461 62.300 -0.022 0.000 1.032 54 V CB -0.542 31.217 31.823 -0.105 0.000 0.645 54 V HN 0.455 nan 8.190 nan 0.000 0.447 55 D N -1.081 119.280 120.400 -0.064 0.000 2.194 55 D HA -0.067 4.573 4.640 0.000 0.000 0.204 55 D C 1.869 178.148 176.300 -0.035 0.000 0.964 55 D CA 1.398 55.393 54.000 -0.009 0.000 0.846 55 D CB -0.194 40.651 40.800 0.076 0.000 0.962 55 D HN 0.514 nan 8.370 nan 0.000 0.490 56 c N 0.012 118.518 118.600 -0.156 0.000 3.019 56 c HA 0.222 4.792 4.570 0.000 0.000 0.295 56 c C 1.026 174.839 174.090 -0.462 0.000 1.256 56 c CA -0.466 55.701 56.329 -0.270 0.000 1.706 56 c CB 0.217 42.548 42.510 -0.298 0.000 2.153 56 c HN -0.035 nan 8.230 nan 0.000 0.618 57 V N 2.875 122.527 119.914 -0.437 0.000 2.287 57 V HA 0.066 4.186 4.120 0.000 0.000 0.246 57 V C 1.184 177.167 176.094 -0.185 0.000 1.165 57 V CA 0.711 62.806 62.300 -0.341 0.000 1.088 57 V CB 0.025 31.702 31.823 -0.243 0.000 1.242 57 V HN 0.509 nan 8.190 nan 0.000 0.497 58 S N 3.204 118.833 115.700 -0.119 0.000 2.442 58 S HA -0.156 4.314 4.470 0.000 0.000 0.236 58 S C 1.706 176.248 174.600 -0.097 0.000 1.007 58 S CA 1.128 59.281 58.200 -0.077 0.000 0.965 58 S CB -0.037 63.145 63.200 -0.030 0.000 0.773 58 S HN 0.831 nan 8.310 nan 0.000 0.504 59 E N 1.258 121.389 120.200 -0.116 0.000 2.427 59 E HA 0.139 4.489 4.350 0.000 0.000 0.196 59 E C 0.453 176.930 176.600 -0.204 0.000 1.028 59 E CA 0.239 56.565 56.400 -0.123 0.000 0.864 59 E CB 0.014 29.657 29.700 -0.095 0.000 0.813 59 E HN 0.350 nan 8.360 nan 0.000 0.514 60 N N -0.209 118.303 118.700 -0.314 0.000 2.671 60 N HA 0.111 4.851 4.740 0.000 0.000 0.303 60 N C -0.345 174.971 175.510 -0.322 0.000 1.277 60 N CA -0.424 52.324 53.050 -0.504 0.000 0.933 60 N CB 0.654 38.490 38.487 -1.086 0.000 1.190 60 N HN -0.194 nan 8.380 nan 0.000 0.600 61 D N -0.851 119.353 120.400 -0.327 0.000 2.559 61 D HA 0.301 4.941 4.640 0.000 0.000 0.234 61 D C 0.980 177.283 176.300 0.005 0.000 1.226 61 D CA -0.010 53.908 54.000 -0.135 0.000 0.830 61 D CB -0.299 40.419 40.800 -0.136 0.000 1.028 61 D HN 0.718 nan 8.370 nan 0.000 0.492 62 G N 0.350 109.220 108.800 0.116 0.000 2.634 62 G HA2 -0.427 3.533 3.960 0.000 0.000 0.318 62 G HA3 -0.427 3.533 3.960 0.000 0.000 0.318 62 G C 1.468 176.573 174.900 0.341 0.000 1.207 62 G CA 0.510 45.774 45.100 0.273 0.000 0.987 62 G HN 0.414 nan 8.290 nan 0.000 0.547 63 c N 2.126 120.832 118.600 0.177 0.000 2.539 63 c HA 0.441 5.011 4.570 0.000 0.000 0.271 63 c C 2.585 176.757 174.090 0.136 0.000 1.412 63 c CA 0.896 57.318 56.329 0.155 0.000 1.729 63 c CB -1.116 41.445 42.510 0.085 0.000 1.739 63 c HN 1.058 nan 8.230 nan 0.000 0.570 64 G N -0.270 108.594 108.800 0.107 0.000 3.189 64 G HA2 0.482 4.442 3.960 0.000 0.000 0.225 64 G HA3 0.482 4.442 3.960 0.000 0.000 0.225 64 G C 0.624 175.529 174.900 0.009 0.000 1.159 64 G CA 0.782 45.907 45.100 0.042 0.000 0.763 64 G HN 0.834 nan 8.290 nan 0.000 0.549 65 G N -2.118 106.731 108.800 0.082 0.000 2.515 65 G HA2 0.512 4.472 3.960 0.000 0.000 0.686 65 G HA3 0.512 4.472 3.960 0.000 0.000 0.686 65 G C -0.164 174.393 174.900 -0.572 0.000 1.274 65 G CA -0.388 44.676 45.100 -0.060 0.000 0.874 65 G HN 1.556 nan 8.290 nan 0.000 0.631 66 G N -1.276 106.939 108.800 -0.975 0.000 2.441 66 G HA2 0.686 4.646 3.960 0.000 0.000 0.294 66 G HA3 0.686 4.646 3.960 0.000 0.000 0.294 66 G C -1.903 172.357 174.900 -1.066 0.000 1.393 66 G CA -0.582 43.627 45.100 -1.485 0.000 0.796 66 G HN 1.133 nan 8.290 nan 0.000 0.494 67 Y N -0.035 119.878 120.300 -0.644 0.000 2.409 67 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 67 Y C 1.580 177.252 175.900 -0.380 0.000 1.033 67 Y CA -0.856 57.014 58.100 -0.383 0.000 1.094 67 Y CB 2.170 40.431 38.460 -0.331 0.000 1.210 67 Y HN 0.425 nan 8.280 nan 0.000 0.456 68 M N 0.212 119.715 119.600 -0.162 0.000 2.132 68 M HA -0.138 4.342 4.480 0.000 0.000 0.263 68 M C 2.116 177.856 176.300 -0.932 0.000 1.065 68 M CA 2.056 57.061 55.300 -0.492 0.000 1.122 68 M CB -0.929 31.436 32.600 -0.392 0.000 1.365 68 M HN 0.829 nan 8.290 nan 0.000 0.411 69 T N -1.562 112.623 114.554 -0.614 0.000 2.759 69 T HA -0.131 4.219 4.350 0.000 0.000 0.269 69 T C 1.790 176.143 174.700 -0.578 0.000 1.042 69 T CA 1.671 63.294 62.100 -0.796 0.000 1.140 69 T CB -0.618 67.700 68.868 -0.917 0.000 0.864 69 T HN 0.250 nan 8.240 nan 0.000 0.455 70 N N 2.279 120.762 118.700 -0.362 0.000 2.166 70 N HA 0.085 4.825 4.740 0.000 0.000 0.186 70 N C 2.212 177.642 175.510 -0.133 0.000 1.019 70 N CA 1.525 54.452 53.050 -0.206 0.000 0.856 70 N CB -0.856 37.510 38.487 -0.201 0.000 0.993 70 N HN 0.644 nan 8.380 nan 0.000 0.426 71 A N 0.414 123.108 122.820 -0.210 0.000 1.873 71 A HA -0.057 4.263 4.320 0.000 0.000 0.215 71 A C 1.845 179.482 177.584 0.089 0.000 1.186 71 A CA 0.918 52.931 52.037 -0.041 0.000 0.616 71 A CB -0.784 18.184 19.000 -0.052 0.000 0.823 71 A HN 0.133 nan 8.150 nan 0.000 0.442 72 F N 0.035 120.003 119.950 0.029 0.000 2.095 72 F HA -0.198 4.329 4.527 0.000 0.000 0.298 72 F C 2.560 178.415 175.800 0.092 0.000 1.104 72 F CA 1.548 59.576 58.000 0.046 0.000 1.232 72 F CB -1.308 37.688 39.000 -0.007 0.000 0.987 72 F HN 0.319 nan 8.300 nan 0.000 0.475 73 Q N -0.277 119.682 119.800 0.265 0.000 2.096 73 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 73 Q C 2.192 178.275 176.000 0.139 0.000 0.982 73 Q CA 1.980 57.917 55.803 0.225 0.000 0.850 73 Q CB -0.972 27.878 28.738 0.187 0.000 0.901 73 Q HN 0.548 nan 8.270 nan 0.000 0.422 74 Y N -0.583 119.738 120.300 0.034 0.000 2.181 74 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 74 Y C 1.848 177.742 175.900 -0.008 0.000 1.146 74 Y CA 1.741 59.840 58.100 -0.003 0.000 1.164 74 Y CB -0.374 38.074 38.460 -0.021 0.000 0.982 74 Y HN 0.003 nan 8.280 nan 0.000 0.515 75 V N 1.331 121.214 119.914 -0.052 0.000 2.332 75 V HA -0.354 3.766 4.120 0.000 0.000 0.248 75 V C 2.492 178.481 176.094 -0.176 0.000 1.055 75 V CA 2.336 64.545 62.300 -0.153 0.000 1.038 75 V CB -0.913 30.974 31.823 0.106 0.000 0.651 75 V HN 0.565 nan 8.190 nan 0.000 0.450 76 Q N 0.201 119.966 119.800 -0.058 0.000 1.993 76 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 76 Q C 2.381 178.319 176.000 -0.104 0.000 0.984 76 Q CA 1.914 57.690 55.803 -0.046 0.000 0.837 76 Q CB -0.095 28.658 28.738 0.025 0.000 0.902 76 Q HN 0.587 nan 8.270 nan 0.000 0.423 77 K N 0.299 120.626 120.400 -0.121 0.000 2.063 77 K HA -0.175 4.145 4.320 0.000 0.000 0.208 77 K C 1.821 178.298 176.600 -0.204 0.000 1.048 77 K CA 1.488 57.699 56.287 -0.126 0.000 0.928 77 K CB -0.209 32.236 32.500 -0.091 0.000 0.713 77 K HN 0.194 nan 8.250 nan 0.000 0.442 78 N N 0.591 119.053 118.700 -0.397 0.000 2.550 78 N HA -0.103 4.637 4.740 0.000 0.000 0.186 78 N C -0.440 174.873 175.510 -0.328 0.000 1.110 78 N CA 0.346 53.097 53.050 -0.499 0.000 0.912 78 N CB 0.248 38.081 38.487 -1.089 0.000 0.968 78 N HN 0.049 nan 8.380 nan 0.000 0.448 79 R N -2.007 118.364 120.500 -0.214 0.000 3.951 79 R HA -0.130 4.210 4.340 0.000 0.000 0.352 79 R C 0.185 176.448 176.300 -0.063 0.000 1.178 79 R CA 0.904 56.945 56.100 -0.099 0.000 0.949 79 R CB -2.440 27.835 30.300 -0.041 0.000 1.452 79 R HN 0.436 nan 8.270 nan 0.000 0.540 80 G N -0.499 108.216 108.800 -0.141 0.000 2.339 80 G HA2 0.424 4.384 3.960 0.000 0.000 0.302 80 G HA3 0.424 4.384 3.960 0.000 0.000 0.302 80 G C -1.551 173.337 174.900 -0.020 0.000 1.425 80 G CA -0.385 44.711 45.100 -0.006 0.000 0.899 80 G HN 0.126 nan 8.290 nan 0.000 0.619 81 I N 0.439 121.124 120.570 0.191 0.000 2.656 81 I HA 0.399 4.569 4.170 0.000 0.000 0.292 81 I C -1.076 175.239 176.117 0.330 0.000 1.144 81 I CA -0.959 60.510 61.300 0.281 0.000 1.038 81 I CB 1.962 40.071 38.000 0.182 0.000 1.244 81 I HN 0.501 nan 8.210 nan 0.000 0.420 82 D N 4.628 125.268 120.400 0.400 0.000 2.360 82 D HA 0.207 4.847 4.640 0.000 0.000 0.242 82 D C 0.063 176.461 176.300 0.164 0.000 1.184 82 D CA 0.109 54.264 54.000 0.257 0.000 0.930 82 D CB 1.392 42.380 40.800 0.314 0.000 1.161 82 D HN 0.575 nan 8.370 nan 0.000 0.447 83 S N -0.006 115.766 115.700 0.121 0.000 2.614 83 S HA 0.064 4.534 4.470 0.000 0.000 0.265 83 S C 1.117 175.777 174.600 0.100 0.000 1.303 83 S CA -0.530 57.723 58.200 0.088 0.000 1.000 83 S CB 1.728 64.968 63.200 0.067 0.000 0.935 83 S HN 0.444 nan 8.310 nan 0.000 0.551 84 E N 0.989 121.234 120.200 0.074 0.000 2.051 84 E HA -0.190 4.160 4.350 0.000 0.000 0.192 84 E C 1.153 177.816 176.600 0.105 0.000 0.991 84 E CA 2.069 58.519 56.400 0.082 0.000 0.799 84 E CB -0.570 29.171 29.700 0.067 0.000 0.748 84 E HN 0.715 nan 8.360 nan 0.000 0.449 85 D N 0.023 120.473 120.400 0.082 0.000 2.149 85 D HA -0.150 4.490 4.640 0.000 0.000 0.198 85 D C 1.741 178.084 176.300 0.071 0.000 0.990 85 D CA 1.702 55.744 54.000 0.071 0.000 0.839 85 D CB -0.430 40.401 40.800 0.051 0.000 0.948 85 D HN 0.372 nan 8.370 nan 0.000 0.460 86 A N -0.886 121.981 122.820 0.078 0.000 1.970 86 A HA -0.102 4.218 4.320 0.000 0.000 0.216 86 A C 0.968 178.611 177.584 0.098 0.000 1.170 86 A CA 0.635 52.707 52.037 0.058 0.000 0.645 86 A CB -0.237 18.787 19.000 0.040 0.000 0.816 86 A HN 0.372 nan 8.150 nan 0.000 0.447 87 Y N 0.949 121.261 120.300 0.020 0.000 2.535 87 Y HA 0.258 4.808 4.550 0.000 0.000 0.351 87 Y C -2.651 173.276 175.900 0.045 0.000 1.050 87 Y CA -3.007 55.111 58.100 0.030 0.000 1.168 87 Y CB 1.383 39.871 38.460 0.047 0.000 1.116 87 Y HN 0.166 nan 8.280 nan 0.000 0.654 88 P HA -0.138 nan 4.420 nan 0.000 0.266 88 P C -0.870 176.565 177.300 0.225 0.000 1.195 88 P CA 0.356 63.580 63.100 0.207 0.000 0.768 88 P CB 0.943 32.726 31.700 0.138 0.000 0.838 89 Y N 3.616 123.952 120.300 0.060 0.000 2.465 89 Y HA 0.150 4.700 4.550 0.000 0.000 0.331 89 Y C 1.230 177.165 175.900 0.058 0.000 1.102 89 Y CA 0.118 58.237 58.100 0.032 0.000 1.358 89 Y CB 0.440 38.933 38.460 0.055 0.000 1.213 89 Y HN 0.198 nan 8.280 nan 0.000 0.525 90 V N 2.463 122.113 119.914 -0.439 0.000 3.528 90 V HA 0.367 4.487 4.120 0.000 0.000 0.294 90 V C 1.167 176.942 176.094 -0.532 0.000 1.404 90 V CA 0.287 62.383 62.300 -0.340 0.000 1.065 90 V CB -0.071 31.662 31.823 -0.150 0.000 0.904 90 V HN 1.229 nan 8.190 nan 0.000 0.435 91 G N 1.236 109.322 108.800 -1.189 0.000 2.225 91 G HA2 -0.272 3.689 3.960 0.000 0.000 0.267 91 G HA3 -0.272 3.689 3.960 0.000 0.000 0.267 91 G C -0.008 174.719 174.900 -0.288 0.000 1.024 91 G CA 0.918 45.554 45.100 -0.772 0.000 0.784 91 G HN 1.315 nan 8.290 nan 0.000 0.507 92 Q N -1.470 118.179 119.800 -0.251 0.000 2.386 92 Q HA 0.643 4.983 4.340 0.000 0.000 0.274 92 Q C -0.665 175.288 176.000 -0.079 0.000 1.011 92 Q CA -0.942 54.796 55.803 -0.107 0.000 0.867 92 Q CB 1.404 30.094 28.738 -0.081 0.000 1.409 92 Q HN 0.297 nan 8.270 nan 0.000 0.395 93 E N 1.508 121.691 120.200 -0.028 0.000 2.373 93 E HA 0.138 4.488 4.350 0.000 0.000 0.267 93 E C -0.765 175.836 176.600 0.002 0.000 1.032 93 E CA 0.301 56.699 56.400 -0.005 0.000 0.889 93 E CB 0.762 30.474 29.700 0.019 0.000 0.984 93 E HN 0.595 nan 8.360 nan 0.000 0.425 94 E N 1.227 121.441 120.200 0.022 0.000 2.446 94 E HA 0.238 4.588 4.350 0.000 0.000 0.267 94 E C -1.083 175.550 176.600 0.055 0.000 0.955 94 E CA -0.974 55.447 56.400 0.035 0.000 0.842 94 E CB 1.315 31.041 29.700 0.043 0.000 1.504 94 E HN 0.594 nan 8.360 nan 0.000 0.438 95 S N -0.400 115.333 115.700 0.055 0.000 2.564 95 S HA 0.063 4.533 4.470 0.000 0.000 0.278 95 S C 0.450 175.117 174.600 0.111 0.000 1.333 95 S CA -0.876 57.361 58.200 0.063 0.000 1.048 95 S CB 0.649 63.875 63.200 0.043 0.000 0.900 95 S HN 0.653 nan 8.310 nan 0.000 0.505 96 c N 5.226 123.898 118.600 0.120 0.000 2.601 96 c HA 0.244 4.814 4.570 0.000 0.000 0.405 96 c C 0.798 175.009 174.090 0.203 0.000 1.441 96 c CA -0.208 56.239 56.329 0.196 0.000 1.555 96 c CB -2.095 40.510 42.510 0.157 0.000 2.450 96 c HN 0.919 nan 8.230 nan 0.000 0.614 97 M N 6.573 126.327 119.600 0.258 0.000 2.785 97 M HA 0.160 4.640 4.480 0.000 0.000 0.374 97 M C -0.175 176.094 176.300 -0.052 0.000 1.221 97 M CA -0.346 54.948 55.300 -0.009 0.000 0.912 97 M CB -0.026 32.430 32.600 -0.239 0.000 1.355 97 M HN 0.825 nan 8.290 nan 0.000 0.513 98 Y N 1.876 122.298 120.300 0.203 0.000 2.702 98 Y HA 0.085 4.635 4.550 0.000 0.000 0.336 98 Y C -0.082 175.868 175.900 0.083 0.000 1.235 98 Y CA 0.733 58.984 58.100 0.252 0.000 1.492 98 Y CB 0.453 39.105 38.460 0.320 0.000 1.308 98 Y HN 0.252 nan 8.280 nan 0.000 0.589 99 N N 7.550 125.750 118.700 -0.832 0.000 2.500 99 N HA 0.270 5.010 4.740 0.000 0.000 0.291 99 N C -2.292 172.723 175.510 -0.825 0.000 1.092 99 N CA -2.287 50.390 53.050 -0.621 0.000 0.890 99 N CB 1.998 40.293 38.487 -0.321 0.000 1.466 99 N HN 0.359 nan 8.380 nan 0.000 0.507 100 P HA -0.134 nan 4.420 nan 0.000 0.218 100 P C 0.954 178.171 177.300 -0.137 0.000 1.146 100 P CA 1.308 64.273 63.100 -0.226 0.000 0.813 100 P CB 0.273 31.984 31.700 0.019 0.000 0.778 101 T N -0.354 114.116 114.554 -0.139 0.000 2.803 101 T HA -0.083 4.267 4.350 0.000 0.000 0.269 101 T C 1.842 176.499 174.700 -0.071 0.000 1.052 101 T CA 1.798 63.849 62.100 -0.081 0.000 1.136 101 T CB -0.852 67.971 68.868 -0.074 0.000 0.864 101 T HN 0.273 nan 8.240 nan 0.000 0.467 102 G N 2.203 110.936 108.800 -0.112 0.000 3.284 102 G HA2 0.082 4.042 3.960 0.000 0.000 0.236 102 G HA3 0.082 4.042 3.960 0.000 0.000 0.236 102 G C 0.397 175.295 174.900 -0.003 0.000 1.158 102 G CA -0.512 44.556 45.100 -0.053 0.000 0.774 102 G HN 0.373 nan 8.290 nan 0.000 0.545 103 K N 0.495 120.899 120.400 0.007 0.000 2.484 103 K HA 0.311 4.631 4.320 0.000 0.000 0.280 103 K C 0.333 176.982 176.600 0.081 0.000 1.013 103 K CA 0.508 56.857 56.287 0.102 0.000 1.029 103 K CB 1.409 33.987 32.500 0.130 0.000 0.902 103 K HN 0.014 nan 8.250 nan 0.000 0.481 104 A N 1.764 124.643 122.820 0.098 0.000 2.498 104 A HA 0.516 4.836 4.320 0.000 0.000 0.238 104 A C 0.152 177.772 177.584 0.059 0.000 1.225 104 A CA 0.403 52.481 52.037 0.068 0.000 0.978 104 A CB 0.367 19.406 19.000 0.065 0.000 1.142 104 A HN 1.075 nan 8.150 nan 0.000 0.552 105 A N -0.385 122.479 122.820 0.073 0.000 2.597 105 A HA 0.675 4.995 4.320 0.000 0.000 0.292 105 A C -1.142 176.476 177.584 0.057 0.000 1.057 105 A CA -0.619 51.450 52.037 0.054 0.000 0.674 105 A CB 0.936 19.966 19.000 0.050 0.000 1.278 105 A HN 0.122 nan 8.150 nan 0.000 0.416 106 K N -0.644 119.777 120.400 0.036 0.000 2.395 106 K HA 0.767 5.087 4.320 0.000 0.000 0.245 106 K C -1.334 175.277 176.600 0.018 0.000 1.017 106 K CA -0.614 55.687 56.287 0.024 0.000 0.852 106 K CB 2.308 34.818 32.500 0.016 0.000 1.311 106 K HN 0.866 nan 8.250 nan 0.000 0.452 107 C N 1.082 120.389 119.300 0.011 0.000 2.686 107 C HA 0.454 4.914 4.460 0.000 0.000 0.318 107 C C -0.151 174.843 174.990 0.006 0.000 1.160 107 C CA -0.658 58.368 59.018 0.013 0.000 1.396 107 C CB 0.824 28.594 27.740 0.050 0.000 1.924 107 C HN 1.007 nan 8.230 nan 0.000 0.471 108 R N 3.837 124.336 120.500 -0.002 0.000 2.586 108 R HA 0.600 4.940 4.340 0.000 0.000 0.336 108 R C 0.683 176.969 176.300 -0.023 0.000 1.060 108 R CA 0.419 56.512 56.100 -0.011 0.000 1.079 108 R CB 0.212 30.504 30.300 -0.013 0.000 1.317 108 R HN 1.346 nan 8.270 nan 0.000 0.568 109 G N 0.895 109.694 108.800 -0.002 0.000 2.293 109 G HA2 0.036 3.996 3.960 0.000 0.000 0.282 109 G HA3 0.036 3.996 3.960 0.000 0.000 0.282 109 G C -1.720 173.190 174.900 0.017 0.000 1.299 109 G CA -0.509 44.575 45.100 -0.027 0.000 1.018 109 G HN 0.332 nan 8.290 nan 0.000 0.478 110 Y N -1.770 118.444 120.300 -0.144 0.000 2.713 110 Y HA 0.880 5.430 4.550 0.000 0.000 0.335 110 Y C -0.903 174.777 175.900 -0.366 0.000 1.222 110 Y CA -1.527 56.406 58.100 -0.280 0.000 1.061 110 Y CB 0.958 39.378 38.460 -0.065 0.000 1.314 110 Y HN 0.771 nan 8.280 nan 0.000 0.453 111 R N 1.232 121.454 120.500 -0.464 0.000 2.621 111 R HA 0.410 4.750 4.340 0.000 0.000 0.284 111 R C -1.684 174.466 176.300 -0.251 0.000 0.998 111 R CA -1.031 54.779 56.100 -0.482 0.000 0.895 111 R CB 2.585 32.450 30.300 -0.724 0.000 1.195 111 R HN 0.835 nan 8.270 nan 0.000 0.450 112 E N 2.487 122.677 120.200 -0.017 0.000 2.175 112 E HA 0.266 4.616 4.350 0.000 0.000 0.278 112 E C -0.720 175.909 176.600 0.048 0.000 0.969 112 E CA -0.679 55.752 56.400 0.052 0.000 0.796 112 E CB 0.840 30.591 29.700 0.085 0.000 1.104 112 E HN 0.271 nan 8.360 nan 0.000 0.395 113 I N 6.096 126.718 120.570 0.086 0.000 2.696 113 I HA 0.188 4.358 4.170 0.000 0.000 0.284 113 I C -1.971 174.181 176.117 0.058 0.000 1.129 113 I CA -2.259 59.101 61.300 0.099 0.000 1.410 113 I CB 0.348 38.413 38.000 0.109 0.000 1.399 113 I HN 0.571 nan 8.210 nan 0.000 0.579 114 P HA -0.024 nan 4.420 nan 0.000 0.261 114 P C -0.403 176.915 177.300 0.031 0.000 1.183 114 P CA -0.144 62.978 63.100 0.036 0.000 0.761 114 P CB 0.205 31.928 31.700 0.038 0.000 0.785 115 E N 2.993 123.206 120.200 0.021 0.000 2.558 115 E HA 0.067 4.417 4.350 0.000 0.000 0.255 115 E C 1.157 177.771 176.600 0.024 0.000 0.968 115 E CA 0.897 57.307 56.400 0.017 0.000 0.939 115 E CB -0.498 29.207 29.700 0.008 0.000 0.921 115 E HN 0.777 nan 8.360 nan 0.000 0.477 116 G N 4.100 112.916 108.800 0.026 0.000 2.162 116 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 116 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 116 G C 0.135 175.066 174.900 0.052 0.000 0.976 116 G CA 0.286 45.409 45.100 0.038 0.000 0.655 116 G HN 0.610 nan 8.290 nan 0.000 0.533 117 N N 0.913 119.644 118.700 0.051 0.000 2.558 117 N HA 0.333 5.073 4.740 0.000 0.000 0.233 117 N C 1.222 176.789 175.510 0.096 0.000 1.038 117 N CA -0.144 52.945 53.050 0.066 0.000 0.934 117 N CB 0.545 39.066 38.487 0.056 0.000 1.175 117 N HN 0.515 nan 8.380 nan 0.000 0.512 118 E N 1.519 121.806 120.200 0.144 0.000 2.274 118 E HA -0.113 4.237 4.350 0.000 0.000 0.194 118 E C 0.708 177.455 176.600 0.245 0.000 0.996 118 E CA 0.853 57.420 56.400 0.279 0.000 0.840 118 E CB 0.452 30.373 29.700 0.369 0.000 0.772 118 E HN 0.343 nan 8.360 nan 0.000 0.491 119 K N 0.807 121.280 120.400 0.121 0.000 2.062 119 K HA -0.004 4.316 4.320 0.000 0.000 0.205 119 K C 1.876 178.519 176.600 0.072 0.000 1.051 119 K CA 1.118 57.443 56.287 0.064 0.000 0.941 119 K CB -0.419 32.102 32.500 0.035 0.000 0.719 119 K HN 0.055 nan 8.250 nan 0.000 0.440 120 A N 0.704 123.571 122.820 0.079 0.000 1.930 120 A HA -0.100 4.220 4.320 0.000 0.000 0.217 120 A C 2.071 179.713 177.584 0.097 0.000 1.175 120 A CA 1.194 53.278 52.037 0.079 0.000 0.627 120 A CB -0.567 18.478 19.000 0.074 0.000 0.815 120 A HN 0.226 nan 8.150 nan 0.000 0.443 121 L N 0.176 121.464 121.223 0.109 0.000 2.046 121 L HA -0.125 4.215 4.340 0.000 0.000 0.208 121 L C 2.256 179.233 176.870 0.177 0.000 1.077 121 L CA 2.597 57.486 54.840 0.082 0.000 0.747 121 L CB -0.622 41.393 42.059 -0.072 0.000 0.896 121 L HN 0.454 nan 8.230 nan 0.000 0.432 122 K N -0.667 119.903 120.400 0.284 0.000 2.057 122 K HA -0.204 4.116 4.320 0.000 0.000 0.207 122 K C 2.310 178.933 176.600 0.039 0.000 1.049 122 K CA 1.477 57.812 56.287 0.080 0.000 0.931 122 K CB -0.104 32.248 32.500 -0.245 0.000 0.714 122 K HN 0.320 nan 8.250 nan 0.000 0.440 123 R N -0.189 120.342 120.500 0.052 0.000 2.096 123 R HA -0.087 4.253 4.340 0.000 0.000 0.235 123 R C 2.362 178.697 176.300 0.059 0.000 1.127 123 R CA 1.167 57.301 56.100 0.057 0.000 0.968 123 R CB -0.248 30.081 30.300 0.047 0.000 0.861 123 R HN 0.256 nan 8.270 nan 0.000 0.440 124 A N 0.504 123.356 122.820 0.054 0.000 1.898 124 A HA -0.104 4.217 4.320 0.000 0.000 0.216 124 A C 2.300 179.863 177.584 -0.035 0.000 1.181 124 A CA 1.280 53.292 52.037 -0.040 0.000 0.620 124 A CB -0.465 18.549 19.000 0.023 0.000 0.819 124 A HN 0.115 nan 8.150 nan 0.000 0.442 125 V N -0.151 119.841 119.914 0.130 0.000 2.343 125 V HA -0.234 3.886 4.120 0.000 0.000 0.247 125 V C 3.009 179.317 176.094 0.358 0.000 1.051 125 V CA 1.943 64.403 62.300 0.268 0.000 1.036 125 V CB -1.172 30.954 31.823 0.506 0.000 0.654 125 V HN 0.608 nan 8.190 nan 0.000 0.451 126 A N -0.152 122.870 122.820 0.336 0.000 1.929 126 A HA -0.143 4.178 4.320 0.000 0.000 0.216 126 A C 2.317 180.001 177.584 0.165 0.000 1.176 126 A CA 1.599 53.806 52.037 0.283 0.000 0.628 126 A CB -0.321 18.835 19.000 0.260 0.000 0.816 126 A HN 0.483 nan 8.150 nan 0.000 0.444 127 R N -1.644 118.901 120.500 0.074 0.000 2.265 127 R HA 0.221 4.561 4.340 0.000 0.000 0.194 127 R C 1.360 177.618 176.300 -0.070 0.000 0.931 127 R CA 0.805 56.911 56.100 0.010 0.000 1.032 127 R CB 0.339 30.634 30.300 -0.008 0.000 0.980 127 R HN 0.378 nan 8.270 nan 0.000 0.497 128 V N -1.777 118.035 119.914 -0.171 0.000 2.854 128 V HA 0.489 4.609 4.120 0.000 0.000 0.236 128 V C 1.002 176.961 176.094 -0.226 0.000 1.157 128 V CA 0.891 63.005 62.300 -0.311 0.000 1.187 128 V CB 0.656 31.979 31.823 -0.833 0.000 0.949 128 V HN 0.490 nan 8.190 nan 0.000 0.488 129 G N 0.053 108.678 108.800 -0.292 0.000 2.250 129 G HA2 0.023 3.983 3.960 0.000 0.000 0.252 129 G HA3 0.023 3.983 3.960 0.000 0.000 0.252 129 G C -3.203 171.414 174.900 -0.472 0.000 1.325 129 G CA -0.647 44.004 45.100 -0.749 0.000 1.091 129 G HN 0.144 nan 8.290 nan 0.000 0.476 130 P HA 0.397 nan 4.420 nan 0.000 0.264 130 P C 0.113 177.418 177.300 0.010 0.000 1.193 130 P CA 0.211 63.267 63.100 -0.073 0.000 0.763 130 P CB 1.114 32.816 31.700 0.004 0.000 0.810 131 V N 0.612 120.570 119.914 0.073 0.000 2.680 131 V HA 0.561 4.681 4.120 0.000 0.000 0.309 131 V C -0.173 175.996 176.094 0.126 0.000 1.052 131 V CA -0.743 61.632 62.300 0.125 0.000 0.908 131 V CB 2.104 34.010 31.823 0.138 0.000 1.001 131 V HN 0.296 nan 8.190 nan 0.000 0.431 132 S N 3.061 118.876 115.700 0.190 0.000 2.531 132 S HA 0.635 5.105 4.470 0.000 0.000 0.279 132 S C 0.015 174.659 174.600 0.075 0.000 1.305 132 S CA -0.047 58.242 58.200 0.149 0.000 1.058 132 S CB 0.857 64.202 63.200 0.241 0.000 0.899 132 S HN 1.582 nan 8.310 nan 0.000 0.493 133 V N -0.190 119.728 119.914 0.006 0.000 3.130 133 V HA 1.049 5.169 4.120 0.000 0.000 0.310 133 V C -0.538 175.522 176.094 -0.056 0.000 1.158 133 V CA -1.279 60.999 62.300 -0.037 0.000 1.029 133 V CB 1.578 33.339 31.823 -0.103 0.000 1.057 133 V HN 0.910 nan 8.190 nan 0.000 0.436 134 A N 2.488 125.275 122.820 -0.055 0.000 2.401 134 A HA 1.010 5.330 4.320 0.000 0.000 0.310 134 A C -0.625 176.921 177.584 -0.063 0.000 1.075 134 A CA -0.520 51.477 52.037 -0.065 0.000 0.746 134 A CB 1.501 20.480 19.000 -0.035 0.000 1.277 134 A HN 1.926 nan 8.150 nan 0.000 0.425 135 I N -2.004 118.517 120.570 -0.080 0.000 3.354 135 I HA 0.666 4.836 4.170 0.000 0.000 0.316 135 I C -1.186 174.856 176.117 -0.126 0.000 1.182 135 I CA -0.978 60.266 61.300 -0.093 0.000 0.942 135 I CB 2.069 39.993 38.000 -0.126 0.000 1.299 135 I HN 0.452 nan 8.210 nan 0.000 0.473 136 D N 1.920 122.237 120.400 -0.139 0.000 2.380 136 D HA 0.580 5.220 4.640 0.000 0.000 0.230 136 D C 0.075 176.168 176.300 -0.344 0.000 1.154 136 D CA -0.284 53.626 54.000 -0.152 0.000 0.859 136 D CB 1.530 42.285 40.800 -0.075 0.000 1.045 136 D HN 0.755 nan 8.370 nan 0.000 0.495 137 A N 2.921 125.472 122.820 -0.449 0.000 2.594 137 A HA 0.172 4.492 4.320 0.000 0.000 0.287 137 A C 1.487 178.873 177.584 -0.331 0.000 1.227 137 A CA 0.117 51.625 52.037 -0.881 0.000 0.952 137 A CB -0.177 18.137 19.000 -1.143 0.000 1.161 137 A HN 0.477 nan 8.150 nan 0.000 0.524 138 S N -0.412 115.191 115.700 -0.162 0.000 2.470 138 S HA 0.197 4.667 4.470 0.000 0.000 0.225 138 S C 0.710 175.305 174.600 -0.008 0.000 1.006 138 S CA -0.133 58.035 58.200 -0.055 0.000 0.934 138 S CB -0.600 62.574 63.200 -0.043 0.000 0.778 138 S HN 0.429 nan 8.310 nan 0.000 0.517 139 L N 2.140 123.372 121.223 0.015 0.000 2.483 139 L HA 0.093 4.433 4.340 0.000 0.000 0.276 139 L C 1.753 178.633 176.870 0.016 0.000 1.213 139 L CA -0.128 54.740 54.840 0.047 0.000 0.843 139 L CB 0.146 42.281 42.059 0.126 0.000 1.107 139 L HN 0.173 nan 8.230 nan 0.000 0.487 140 T N -0.370 114.146 114.554 -0.064 0.000 2.821 140 T HA -0.152 4.198 4.350 0.000 0.000 0.267 140 T C 1.912 176.166 174.700 -0.744 0.000 1.046 140 T CA 1.651 63.626 62.100 -0.209 0.000 1.139 140 T CB -0.064 68.754 68.868 -0.083 0.000 0.871 140 T HN 0.871 nan 8.240 nan 0.000 0.454 141 S N 1.191 116.525 115.700 -0.609 0.000 2.399 141 S HA -0.089 4.381 4.470 0.000 0.000 0.231 141 S C 1.799 176.226 174.600 -0.290 0.000 1.022 141 S CA 0.651 58.415 58.200 -0.726 0.000 0.983 141 S CB -0.831 62.440 63.200 0.119 0.000 0.803 141 S HN 0.510 nan 8.310 nan 0.000 0.480 142 F N 2.344 122.123 119.950 -0.286 0.000 2.128 142 F HA 0.039 4.566 4.527 0.000 0.000 0.295 142 F C 2.637 178.442 175.800 0.009 0.000 1.100 142 F CA 1.467 59.177 58.000 -0.484 0.000 1.260 142 F CB -0.460 38.343 39.000 -0.328 0.000 1.009 142 F HN 0.153 nan 8.300 nan 0.000 0.476 143 Q N -0.368 119.579 119.800 0.244 0.000 2.084 143 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 143 Q C 1.692 177.962 176.000 0.449 0.000 0.978 143 Q CA 1.838 57.919 55.803 0.464 0.000 0.844 143 Q CB -0.519 28.371 28.738 0.254 0.000 0.898 143 Q HN 0.634 nan 8.270 nan 0.000 0.426 144 F N -1.835 118.246 119.950 0.218 0.000 2.692 144 F HA 0.212 4.739 4.527 0.000 0.000 0.303 144 F C 0.165 175.935 175.800 -0.051 0.000 1.114 144 F CA -1.500 56.548 58.000 0.080 0.000 1.361 144 F CB -1.339 37.698 39.000 0.062 0.000 1.063 144 F HN -0.108 nan 8.300 nan 0.000 0.550 145 Y N 2.348 122.676 120.300 0.046 0.000 2.805 145 Y HA 0.235 4.785 4.550 0.000 0.000 0.337 145 Y C 1.407 177.116 175.900 -0.318 0.000 1.252 145 Y CA 0.470 58.477 58.100 -0.155 0.000 1.515 145 Y CB 0.960 39.131 38.460 -0.482 0.000 1.305 145 Y HN 0.266 nan 8.280 nan 0.000 0.600 146 S N 2.827 117.857 115.700 -1.117 0.000 2.761 146 S HA 0.247 4.717 4.470 0.000 0.000 0.273 146 S C -0.495 173.526 174.600 -0.965 0.000 1.073 146 S CA 0.055 57.746 58.200 -0.848 0.000 1.048 146 S CB 0.156 63.102 63.200 -0.423 0.000 0.955 146 S HN 0.732 nan 8.310 nan 0.000 0.500 147 K N -0.062 119.696 120.400 -1.070 0.000 2.579 147 K HA 0.631 4.951 4.320 0.000 0.000 0.284 147 K C 0.147 176.609 176.600 -0.229 0.000 0.990 147 K CA -0.514 55.463 56.287 -0.518 0.000 0.880 147 K CB 0.909 33.256 32.500 -0.255 0.000 1.488 147 K HN 0.960 nan 8.250 nan 0.000 0.425 148 G N -0.226 108.587 108.800 0.022 0.000 2.698 148 G HA2 -0.135 3.825 3.960 0.000 0.000 0.225 148 G HA3 -0.135 3.825 3.960 0.000 0.000 0.225 148 G C -1.228 173.843 174.900 0.285 0.000 1.345 148 G CA -0.446 44.736 45.100 0.136 0.000 0.871 148 G HN 0.670 nan 8.290 nan 0.000 0.540 149 V N 1.239 121.297 119.914 0.240 0.000 2.318 149 V HA 0.433 4.553 4.120 0.000 0.000 0.271 149 V C 0.297 176.587 176.094 0.327 0.000 1.030 149 V CA -0.378 62.075 62.300 0.254 0.000 0.844 149 V CB 0.825 32.776 31.823 0.215 0.000 1.015 149 V HN 0.840 nan 8.190 nan 0.000 0.460 150 Y N 6.369 126.811 120.300 0.236 0.000 2.511 150 Y HA 0.393 4.943 4.550 0.000 0.000 0.332 150 Y C -0.708 175.372 175.900 0.301 0.000 1.177 150 Y CA -0.053 58.195 58.100 0.246 0.000 1.422 150 Y CB 0.367 38.886 38.460 0.098 0.000 1.271 150 Y HN 0.634 nan 8.280 nan 0.000 0.550 151 Y N 6.093 126.032 120.300 -0.602 0.000 2.390 151 Y HA 0.321 4.871 4.550 0.000 0.000 0.324 151 Y C -2.151 173.416 175.900 -0.556 0.000 1.151 151 Y CA -1.278 56.549 58.100 -0.456 0.000 1.053 151 Y CB 1.166 39.550 38.460 -0.127 0.000 1.277 151 Y HN 0.717 nan 8.280 nan 0.000 0.432 152 D N 5.182 124.801 120.400 -1.301 0.000 2.736 152 D HA 0.154 4.794 4.640 0.000 0.000 0.243 152 D C 0.352 176.158 176.300 -0.823 0.000 1.304 152 D CA -0.223 53.272 54.000 -0.842 0.000 0.934 152 D CB 2.012 42.571 40.800 -0.401 0.000 1.382 152 D HN 0.931 nan 8.370 nan 0.000 0.571 153 E N 1.346 121.135 120.200 -0.685 0.000 2.171 153 E HA -0.190 4.160 4.350 0.000 0.000 0.197 153 E C 1.369 177.881 176.600 -0.147 0.000 0.997 153 E CA 1.429 57.642 56.400 -0.311 0.000 0.810 153 E CB 0.301 29.978 29.700 -0.039 0.000 0.738 153 E HN 0.429 nan 8.360 nan 0.000 0.467 154 S N -0.773 114.855 115.700 -0.119 0.000 2.607 154 S HA -0.002 4.468 4.470 0.000 0.000 0.224 154 S C 0.736 175.316 174.600 -0.035 0.000 0.969 154 S CA -0.320 57.851 58.200 -0.048 0.000 0.927 154 S CB -0.479 62.709 63.200 -0.020 0.000 0.772 154 S HN 0.262 nan 8.310 nan 0.000 0.533 155 c N 3.708 122.271 118.600 -0.061 0.000 2.651 155 c HA 0.317 4.887 4.570 0.000 0.000 0.410 155 c C 0.660 174.749 174.090 -0.001 0.000 1.372 155 c CA -0.606 55.717 56.329 -0.009 0.000 1.707 155 c CB -1.385 41.135 42.510 0.016 0.000 2.501 155 c HN 0.577 nan 8.230 nan 0.000 0.598 156 N N 2.698 121.399 118.700 0.001 0.000 2.482 156 N HA 0.074 4.814 4.740 0.000 0.000 0.242 156 N C 1.234 176.748 175.510 0.006 0.000 1.100 156 N CA 0.340 53.392 53.050 0.004 0.000 0.946 156 N CB 0.949 39.435 38.487 -0.001 0.000 1.227 156 N HN 0.818 nan 8.380 nan 0.000 0.508 157 S N 1.590 117.301 115.700 0.019 0.000 2.469 157 S HA -0.120 4.350 4.470 0.000 0.000 0.238 157 S C 0.789 175.397 174.600 0.014 0.000 0.998 157 S CA 0.886 59.099 58.200 0.022 0.000 0.957 157 S CB 0.004 63.227 63.200 0.038 0.000 0.764 157 S HN 0.474 nan 8.310 nan 0.000 0.514 158 D N 1.406 121.813 120.400 0.012 0.000 2.328 158 D HA 0.215 4.855 4.640 0.000 0.000 0.221 158 D C 0.021 176.323 176.300 0.004 0.000 1.072 158 D CA 0.109 54.114 54.000 0.009 0.000 0.850 158 D CB -0.030 40.776 40.800 0.010 0.000 0.922 158 D HN 0.415 nan 8.370 nan 0.000 0.516 159 N N 0.678 119.377 118.700 -0.002 0.000 2.750 159 N HA 0.141 4.881 4.740 0.000 0.000 0.253 159 N C -1.462 174.037 175.510 -0.018 0.000 1.408 159 N CA -0.320 52.725 53.050 -0.008 0.000 0.780 159 N CB 0.259 38.739 38.487 -0.011 0.000 1.191 159 N HN -0.075 nan 8.380 nan 0.000 0.511 160 L N 2.130 123.346 121.223 -0.012 0.000 2.319 160 L HA 0.321 4.661 4.340 0.000 0.000 0.280 160 L C 0.596 177.450 176.870 -0.027 0.000 1.099 160 L CA -0.314 54.513 54.840 -0.022 0.000 0.828 160 L CB 0.598 42.654 42.059 -0.005 0.000 1.150 160 L HN 0.579 nan 8.230 nan 0.000 0.442 161 N N 0.092 118.774 118.700 -0.030 0.000 2.082 161 N HA 0.070 4.810 4.740 0.000 0.000 0.228 161 N C -0.302 175.239 175.510 0.052 0.000 1.341 161 N CA -0.495 52.549 53.050 -0.010 0.000 0.873 161 N CB 0.369 38.850 38.487 -0.010 0.000 1.137 161 N HN 0.600 nan 8.380 nan 0.000 0.505 162 H N 0.326 119.329 119.070 -0.111 0.000 3.017 162 H HA 0.717 5.273 4.556 0.000 0.000 0.340 162 H C -1.395 173.853 175.328 -0.134 0.000 1.014 162 H CA -0.742 55.235 56.048 -0.118 0.000 1.341 162 H CB 1.410 31.058 29.762 -0.190 0.000 1.739 162 H HN 0.278 nan 8.280 nan 0.000 0.506 163 A N 4.167 126.698 122.820 -0.481 0.000 2.354 163 A HA 0.650 4.970 4.320 0.000 0.000 0.269 163 A C -0.637 176.669 177.584 -0.463 0.000 1.109 163 A CA -0.187 51.653 52.037 -0.328 0.000 0.800 163 A CB 0.675 19.577 19.000 -0.164 0.000 1.045 163 A HN 0.526 nan 8.150 nan 0.000 0.489 164 V N 1.819 121.590 119.914 -0.238 0.000 3.112 164 V HA 0.714 4.834 4.120 0.000 0.000 0.310 164 V C -1.684 174.366 176.094 -0.074 0.000 1.364 164 V CA -0.614 61.576 62.300 -0.182 0.000 1.058 164 V CB 2.293 34.044 31.823 -0.121 0.000 1.079 164 V HN 1.031 nan 8.190 nan 0.000 0.463 165 L N 1.924 123.130 121.223 -0.028 0.000 2.409 165 L HA 0.905 5.245 4.340 0.000 0.000 0.272 165 L C -0.205 176.720 176.870 0.091 0.000 0.980 165 L CA -0.085 54.777 54.840 0.037 0.000 0.826 165 L CB 1.473 43.565 42.059 0.055 0.000 1.268 165 L HN 0.781 nan 8.230 nan 0.000 0.407 166 A N 4.562 127.437 122.820 0.092 0.000 2.310 166 A HA 0.511 4.831 4.320 0.000 0.000 0.300 166 A C 0.441 178.165 177.584 0.234 0.000 1.269 166 A CA -0.329 51.804 52.037 0.160 0.000 0.909 166 A CB 0.491 19.525 19.000 0.057 0.000 1.144 166 A HN 0.681 nan 8.150 nan 0.000 0.540 167 V N 2.571 122.667 119.914 0.303 0.000 3.621 167 V HA 0.437 4.557 4.120 0.000 0.000 0.285 167 V C 1.222 177.554 176.094 0.396 0.000 1.346 167 V CA 1.218 63.718 62.300 0.334 0.000 1.104 167 V CB -0.715 31.315 31.823 0.346 0.000 0.913 167 V HN 1.300 nan 8.190 nan 0.000 0.432 168 G N -0.350 108.694 108.800 0.406 0.000 2.333 168 G HA2 0.413 4.373 3.960 0.000 0.000 0.288 168 G HA3 0.413 4.373 3.960 0.000 0.000 0.288 168 G C -1.722 173.446 174.900 0.447 0.000 1.286 168 G CA -0.000 45.278 45.100 0.297 0.000 0.865 168 G HN 0.340 nan 8.290 nan 0.000 0.506 169 Y N -2.530 117.867 120.300 0.160 0.000 2.702 169 Y HA 0.844 5.394 4.550 0.000 0.000 0.336 169 Y C 0.292 176.087 175.900 -0.176 0.000 1.203 169 Y CA -0.230 57.884 58.100 0.023 0.000 1.072 169 Y CB 1.031 39.403 38.460 -0.147 0.000 1.327 169 Y HN 2.029 nan 8.280 nan 0.000 0.456 170 G N 0.729 109.327 108.800 -0.337 0.000 2.485 170 G HA2 0.474 4.434 3.960 0.000 0.000 0.182 170 G HA3 0.474 4.434 3.960 0.000 0.000 0.182 170 G C -2.227 172.229 174.900 -0.740 0.000 1.172 170 G CA -0.201 44.621 45.100 -0.463 0.000 0.996 170 G HN 1.152 nan 8.290 nan 0.000 0.496 171 I N -0.102 120.141 120.570 -0.546 0.000 2.842 171 I HA 0.474 4.644 4.170 0.000 0.000 0.297 171 I C 0.413 176.560 176.117 0.049 0.000 1.380 171 I CA -0.566 60.576 61.300 -0.263 0.000 1.018 171 I CB 2.265 40.180 38.000 -0.142 0.000 1.311 171 I HN 0.775 nan 8.210 nan 0.000 0.439 172 Q N 4.145 124.053 119.800 0.180 0.000 2.525 172 Q HA 0.326 4.666 4.340 0.000 0.000 0.203 172 Q C -0.220 175.825 176.000 0.075 0.000 0.947 172 Q CA 0.314 56.217 55.803 0.166 0.000 0.881 172 Q CB 0.614 29.460 28.738 0.180 0.000 1.049 172 Q HN 0.582 nan 8.270 nan 0.000 0.600 173 K N -0.411 120.028 120.400 0.065 0.000 3.146 173 K HA 0.326 4.646 4.320 0.000 0.000 0.168 173 K C -0.590 176.023 176.600 0.022 0.000 1.075 173 K CA 0.324 56.632 56.287 0.034 0.000 0.843 173 K CB 1.407 33.926 32.500 0.032 0.000 1.002 173 K HN 0.503 nan 8.250 nan 0.000 0.597 174 G N 1.125 109.932 108.800 0.010 0.000 2.179 174 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 174 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 174 G C -0.492 174.403 174.900 -0.008 0.000 0.977 174 G CA -0.161 44.935 45.100 -0.007 0.000 0.641 174 G HN 0.534 nan 8.290 nan 0.000 0.533 175 N N 0.684 119.395 118.700 0.019 0.000 2.476 175 N HA 0.451 5.191 4.740 0.000 0.000 0.257 175 N C -0.120 175.407 175.510 0.028 0.000 0.970 175 N CA -0.692 52.377 53.050 0.031 0.000 0.938 175 N CB 1.211 39.745 38.487 0.079 0.000 1.144 175 N HN 0.191 nan 8.380 nan 0.000 0.500 176 K N 2.741 123.107 120.400 -0.055 0.000 2.326 176 K HA 0.163 4.483 4.320 0.000 0.000 0.275 176 K C -0.133 176.400 176.600 -0.111 0.000 1.018 176 K CA -0.114 56.071 56.287 -0.171 0.000 0.962 176 K CB 0.395 32.773 32.500 -0.204 0.000 0.953 176 K HN 0.698 nan 8.250 nan 0.000 0.475 177 H N -0.461 118.529 119.070 -0.134 0.000 2.960 177 H HA 0.327 4.883 4.556 0.000 0.000 0.323 177 H C -1.452 173.794 175.328 -0.137 0.000 1.326 177 H CA -1.156 54.843 56.048 -0.081 0.000 1.124 177 H CB 0.728 30.532 29.762 0.070 0.000 1.853 177 H HN 0.544 nan 8.280 nan 0.000 0.536 178 W N 0.882 122.425 121.300 0.406 0.000 2.666 178 W HA 0.568 5.228 4.660 0.000 0.000 0.334 178 W C -0.275 176.453 176.519 0.349 0.000 1.051 178 W CA -0.905 56.649 57.345 0.348 0.000 1.224 178 W CB 1.675 31.280 29.460 0.242 0.000 1.405 178 W HN 0.302 nan 8.180 nan 0.000 0.513 179 I N 5.352 126.265 120.570 0.572 0.000 2.312 179 I HA 0.199 4.369 4.170 0.000 0.000 0.291 179 I C -0.297 176.046 176.117 0.377 0.000 1.031 179 I CA -0.547 60.977 61.300 0.372 0.000 1.293 179 I CB 0.214 38.378 38.000 0.272 0.000 1.403 179 I HN 0.110 nan 8.210 nan 0.000 0.484 180 I N 6.868 127.641 120.570 0.338 0.000 2.389 180 I HA 0.289 4.459 4.170 0.000 0.000 0.288 180 I C 0.065 176.325 176.117 0.238 0.000 0.999 180 I CA -0.689 60.772 61.300 0.269 0.000 1.129 180 I CB 1.534 39.653 38.000 0.199 0.000 1.288 180 I HN 0.565 nan 8.210 nan 0.000 0.444 181 K N 5.339 125.801 120.400 0.103 0.000 2.262 181 K HA 0.241 4.561 4.320 0.000 0.000 0.282 181 K C -0.251 176.205 176.600 -0.240 0.000 1.066 181 K CA -0.351 55.778 56.287 -0.263 0.000 0.901 181 K CB 0.873 33.292 32.500 -0.135 0.000 1.089 181 K HN 0.506 nan 8.250 nan 0.000 0.476 182 N N 0.621 119.131 118.700 -0.317 0.000 2.491 182 N HA 0.228 4.968 4.740 0.000 0.000 0.279 182 N C -0.680 174.587 175.510 -0.405 0.000 1.236 182 N CA -0.429 52.381 53.050 -0.400 0.000 0.982 182 N CB 1.371 39.487 38.487 -0.618 0.000 1.194 182 N HN 0.518 nan 8.380 nan 0.000 0.582 183 S N -0.453 114.943 115.700 -0.507 0.000 2.740 183 S HA 0.291 4.761 4.470 0.000 0.000 0.244 183 S C -0.666 173.814 174.600 -0.201 0.000 1.101 183 S CA -0.683 57.241 58.200 -0.460 0.000 1.123 183 S CB -0.507 62.286 63.200 -0.679 0.000 1.012 183 S HN 0.513 nan 8.310 nan 0.000 0.491 184 W N 2.260 123.400 121.300 -0.266 0.000 2.764 184 W HA 0.630 5.290 4.660 0.000 0.000 0.427 184 W C 1.040 177.528 176.519 -0.052 0.000 0.896 184 W CA -0.605 56.617 57.345 -0.205 0.000 2.307 184 W CB -0.382 28.863 29.460 -0.359 0.000 1.192 184 W HN 0.759 nan 8.180 nan 0.000 0.731 185 G N 0.869 109.728 108.800 0.099 0.000 2.758 185 G HA2 -0.278 3.682 3.960 0.000 0.000 0.686 185 G HA3 -0.278 3.682 3.960 0.000 0.000 0.686 185 G C 0.646 175.630 174.900 0.139 0.000 1.389 185 G CA -0.340 44.814 45.100 0.089 0.000 0.845 185 G HN 0.270 nan 8.290 nan 0.000 0.572 186 E N -0.023 120.239 120.200 0.103 0.000 2.347 186 E HA -0.107 4.243 4.350 0.000 0.000 0.196 186 E C 2.169 178.847 176.600 0.130 0.000 1.008 186 E CA 0.508 56.977 56.400 0.116 0.000 0.852 186 E CB 0.016 29.772 29.700 0.092 0.000 0.783 186 E HN 0.498 nan 8.360 nan 0.000 0.505 187 N N 0.244 119.029 118.700 0.140 0.000 2.244 187 N HA -0.133 4.607 4.740 0.000 0.000 0.183 187 N C 0.223 175.832 175.510 0.166 0.000 1.016 187 N CA 0.440 53.566 53.050 0.128 0.000 0.866 187 N CB 0.128 38.686 38.487 0.118 0.000 0.980 187 N HN 0.105 nan 8.380 nan 0.000 0.430 188 W N 1.488 122.842 121.300 0.089 0.000 2.251 188 W HA 0.388 5.048 4.660 0.000 0.000 0.329 188 W C 1.147 177.733 176.519 0.113 0.000 1.234 188 W CA 1.160 58.581 57.345 0.128 0.000 1.228 188 W CB 0.353 29.957 29.460 0.239 0.000 1.135 188 W HN 0.368 nan 8.180 nan 0.000 0.576 189 G N 3.334 111.393 108.800 -1.234 0.000 2.614 189 G HA2 -0.398 3.562 3.960 0.000 0.000 0.303 189 G HA3 -0.398 3.562 3.960 0.000 0.000 0.303 189 G C -0.068 174.622 174.900 -0.349 0.000 1.270 189 G CA 0.488 44.975 45.100 -1.021 0.000 0.988 189 G HN 0.843 nan 8.290 nan 0.000 0.551 190 N N 1.790 120.428 118.700 -0.103 0.000 2.645 190 N HA 0.290 5.031 4.740 0.000 0.000 0.233 190 N C 0.396 175.979 175.510 0.121 0.000 1.058 190 N CA 0.285 53.335 53.050 -0.001 0.000 0.942 190 N CB -0.309 38.213 38.487 0.059 0.000 1.210 190 N HN 0.646 nan 8.380 nan 0.000 0.512 191 K N 1.943 122.396 120.400 0.089 0.000 3.035 191 K HA -0.237 4.083 4.320 0.000 0.000 0.262 191 K C 0.718 177.471 176.600 0.254 0.000 1.024 191 K CA 0.772 57.154 56.287 0.159 0.000 0.748 191 K CB -1.575 31.018 32.500 0.155 0.000 1.247 191 K HN 0.845 nan 8.250 nan 0.000 0.482 192 G N -1.921 107.002 108.800 0.205 0.000 2.194 192 G HA2 -0.328 3.632 3.960 0.000 0.000 0.236 192 G HA3 -0.328 3.632 3.960 0.000 0.000 0.236 192 G C -0.134 174.788 174.900 0.037 0.000 0.987 192 G CA 0.342 45.538 45.100 0.160 0.000 0.635 192 G HN 0.311 nan 8.290 nan 0.000 0.520 193 Y N -0.590 119.809 120.300 0.166 0.000 2.602 193 Y HA 0.826 5.376 4.550 0.000 0.000 0.330 193 Y C 0.417 176.352 175.900 0.060 0.000 1.114 193 Y CA -0.874 57.312 58.100 0.143 0.000 1.182 193 Y CB 1.888 40.402 38.460 0.091 0.000 1.305 193 Y HN 0.260 nan 8.280 nan 0.000 0.502 194 I N 1.572 122.243 120.570 0.168 0.000 2.692 194 I HA 0.349 4.519 4.170 0.000 0.000 0.293 194 I C -1.922 174.122 176.117 -0.122 0.000 1.200 194 I CA -0.695 60.438 61.300 -0.277 0.000 1.036 194 I CB 1.399 39.031 38.000 -0.614 0.000 1.258 194 I HN 0.472 nan 8.210 nan 0.000 0.421 195 L N 7.794 128.911 121.223 -0.177 0.000 2.261 195 L HA 0.450 4.790 4.340 0.000 0.000 0.289 195 L C -0.385 176.530 176.870 0.074 0.000 1.059 195 L CA -0.123 54.682 54.840 -0.059 0.000 0.816 195 L CB 0.955 42.909 42.059 -0.175 0.000 1.191 195 L HN 0.529 nan 8.230 nan 0.000 0.431 196 M N 2.881 122.635 119.600 0.257 0.000 2.336 196 M HA 0.450 4.930 4.480 0.000 0.000 0.342 196 M C 0.332 176.899 176.300 0.444 0.000 1.128 196 M CA -0.607 54.927 55.300 0.390 0.000 1.016 196 M CB 1.935 34.796 32.600 0.435 0.000 1.665 196 M HN 0.625 nan 8.290 nan 0.000 0.445 197 A N 3.344 126.398 122.820 0.389 0.000 2.566 197 A HA 0.095 4.415 4.320 0.000 0.000 0.245 197 A C 0.041 177.788 177.584 0.272 0.000 1.056 197 A CA 0.448 52.657 52.037 0.287 0.000 0.757 197 A CB -0.079 19.085 19.000 0.274 0.000 0.979 197 A HN 0.907 nan 8.150 nan 0.000 0.508 198 R N 2.541 123.054 120.500 0.023 0.000 2.460 198 R HA 0.386 4.726 4.340 0.000 0.000 0.303 198 R C 0.122 176.370 176.300 -0.087 0.000 0.968 198 R CA -0.089 55.896 56.100 -0.192 0.000 0.889 198 R CB 0.186 29.939 30.300 -0.911 0.000 1.123 198 R HN 0.953 nan 8.270 nan 0.000 0.455 199 N N 1.904 120.624 118.700 0.034 0.000 2.776 199 N HA -0.195 4.545 4.740 0.000 0.000 0.249 199 N C -0.898 174.621 175.510 0.015 0.000 1.111 199 N CA 0.682 53.742 53.050 0.018 0.000 0.711 199 N CB -0.428 38.022 38.487 -0.062 0.000 1.065 199 N HN 0.395 nan 8.380 nan 0.000 0.556 200 K N 1.540 121.975 120.400 0.060 0.000 3.147 200 K HA 0.249 4.569 4.320 0.000 0.000 0.214 200 K C -0.079 176.583 176.600 0.103 0.000 1.221 200 K CA -0.461 55.833 56.287 0.013 0.000 1.117 200 K CB -0.315 32.160 32.500 -0.042 0.000 1.278 200 K HN 0.275 nan 8.250 nan 0.000 0.479 201 N N 2.116 120.869 118.700 0.088 0.000 2.696 201 N HA -0.268 4.472 4.740 0.000 0.000 0.256 201 N C -0.988 174.602 175.510 0.133 0.000 1.031 201 N CA 1.080 54.190 53.050 0.100 0.000 0.730 201 N CB -1.534 37.006 38.487 0.088 0.000 0.894 201 N HN 0.629 nan 8.380 nan 0.000 0.544 202 N N -1.932 116.862 118.700 0.157 0.000 2.725 202 N HA -0.210 4.530 4.740 0.000 0.000 0.251 202 N C -0.363 175.249 175.510 0.170 0.000 1.031 202 N CA 1.161 54.309 53.050 0.162 0.000 0.720 202 N CB -1.254 37.298 38.487 0.109 0.000 0.930 202 N HN 0.807 nan 8.380 nan 0.000 0.543 203 A N 0.269 123.228 122.820 0.232 0.000 2.566 203 A HA 0.316 4.636 4.320 0.000 0.000 0.245 203 A C 1.793 179.490 177.584 0.188 0.000 1.056 203 A CA 0.664 52.849 52.037 0.246 0.000 0.757 203 A CB -0.328 18.899 19.000 0.379 0.000 0.979 203 A HN 1.283 nan 8.150 nan 0.000 0.508 204 c N 0.668 119.342 118.600 0.124 0.000 4.473 204 c HA -0.167 4.403 4.570 0.000 0.000 0.272 204 c C 1.727 175.845 174.090 0.047 0.000 1.434 204 c CA 0.801 57.179 56.329 0.083 0.000 1.761 204 c CB -2.088 40.495 42.510 0.122 0.000 1.564 204 c HN 2.891 nan 8.230 nan 0.000 0.725 205 G N -0.512 108.324 108.800 0.060 0.000 2.176 205 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 205 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 205 G C 0.456 175.360 174.900 0.008 0.000 1.024 205 G CA 0.460 45.580 45.100 0.034 0.000 0.755 205 G HN 1.055 nan 8.290 nan 0.000 0.507 206 I N 0.496 121.074 120.570 0.013 0.000 2.300 206 I HA -0.008 4.162 4.170 0.000 0.000 0.252 206 I C 2.406 178.435 176.117 -0.147 0.000 1.119 206 I CA 2.730 63.981 61.300 -0.081 0.000 1.384 206 I CB -0.061 37.872 38.000 -0.112 0.000 1.062 206 I HN 0.718 nan 8.210 nan 0.000 0.426 207 A N -0.775 122.002 122.820 -0.071 0.000 2.460 207 A HA 0.232 4.552 4.320 0.000 0.000 0.258 207 A C 1.474 179.047 177.584 -0.019 0.000 1.300 207 A CA -0.079 51.920 52.037 -0.064 0.000 0.913 207 A CB -0.615 18.380 19.000 -0.007 0.000 1.031 207 A HN 0.390 nan 8.150 nan 0.000 0.512 208 N N -0.591 118.100 118.700 -0.014 0.000 2.415 208 N HA 0.102 4.842 4.740 0.000 0.000 0.176 208 N C 0.086 175.595 175.510 -0.001 0.000 1.042 208 N CA 0.705 53.755 53.050 0.000 0.000 0.902 208 N CB 0.362 38.853 38.487 0.006 0.000 0.986 208 N HN 0.391 nan 8.380 nan 0.000 0.447 209 L N -0.049 121.171 121.223 -0.005 0.000 2.745 209 L HA 0.514 4.854 4.340 0.000 0.000 0.296 209 L C -1.007 175.870 176.870 0.011 0.000 1.362 209 L CA -0.301 54.542 54.840 0.006 0.000 0.724 209 L CB 0.298 42.374 42.059 0.029 0.000 1.069 209 L HN -0.136 nan 8.230 nan 0.000 0.535 210 A N 0.583 123.412 122.820 0.014 0.000 2.303 210 A HA 0.931 5.251 4.320 0.000 0.000 0.317 210 A C -0.090 177.555 177.584 0.101 0.000 1.149 210 A CA 0.323 52.384 52.037 0.040 0.000 0.822 210 A CB 0.938 19.940 19.000 0.004 0.000 1.131 210 A HN 0.623 nan 8.150 nan 0.000 0.493 211 S N 0.100 115.902 115.700 0.171 0.000 2.567 211 S HA 0.811 5.281 4.470 0.000 0.000 0.270 211 S C -0.893 173.900 174.600 0.322 0.000 1.152 211 S CA -0.670 57.654 58.200 0.207 0.000 0.835 211 S CB 0.895 64.211 63.200 0.194 0.000 1.115 211 S HN 1.760 nan 8.310 nan 0.000 0.459 212 F N -1.105 118.899 119.950 0.090 0.000 2.601 212 F HA 0.916 5.443 4.527 0.000 0.000 0.309 212 F C -3.221 172.343 175.800 -0.395 0.000 1.089 212 F CA -2.345 55.570 58.000 -0.141 0.000 0.940 212 F CB 1.566 40.523 39.000 -0.072 0.000 1.273 212 F HN 0.477 nan 8.300 nan 0.000 0.450 213 P HA 0.288 nan 4.420 nan 0.000 0.281 213 P C -1.545 175.687 177.300 -0.114 0.000 1.249 213 P CA -0.487 62.231 63.100 -0.636 0.000 0.810 213 P CB 1.881 33.044 31.700 -0.895 0.000 1.008 214 K N 2.082 122.436 120.400 -0.078 0.000 2.183 214 K HA 0.558 4.878 4.320 0.000 0.000 0.274 214 K C 0.189 176.787 176.600 -0.004 0.000 1.009 214 K CA -0.451 55.849 56.287 0.021 0.000 0.888 214 K CB 1.385 33.883 32.500 -0.003 0.000 1.078 214 K HN 0.498 nan 8.250 nan 0.000 0.459 215 M N 0.000 119.608 119.600 0.013 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 215 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411