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 1au2_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 -0.032 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 P HA 0.657 nan 4.420 nan 0.000 0.332 2 P C -1.180 176.109 177.300 -0.019 0.000 1.298 2 P CA -0.269 62.814 63.100 -0.028 0.000 0.755 2 P CB 0.370 32.050 31.700 -0.033 0.000 1.465 3 D N -0.016 120.385 120.400 0.001 0.000 2.338 3 D HA 0.409 5.049 4.640 -0.000 0.000 0.255 3 D C -0.444 175.950 176.300 0.156 0.000 1.237 3 D CA 0.609 54.654 54.000 0.074 0.000 0.883 3 D CB -0.076 40.747 40.800 0.038 0.000 1.087 3 D HN 0.498 nan 8.370 nan 0.000 0.485 4 S N 0.714 116.450 115.700 0.060 0.000 2.580 4 S HA 0.597 5.066 4.470 -0.000 0.000 0.281 4 S C -1.400 172.889 174.600 -0.520 0.000 1.129 4 S CA -1.012 57.077 58.200 -0.185 0.000 0.862 4 S CB 1.501 64.622 63.200 -0.133 0.000 1.090 4 S HN 0.294 nan 8.310 nan 0.000 0.451 5 V N 1.050 120.450 119.914 -0.858 0.000 2.891 5 V HA 0.728 4.848 4.120 -0.000 0.000 0.304 5 V C -2.245 173.464 176.094 -0.642 0.000 1.171 5 V CA -0.331 61.502 62.300 -0.779 0.000 0.943 5 V CB 2.119 33.372 31.823 -0.949 0.000 1.037 5 V HN 1.141 nan 8.190 nan 0.000 0.427 6 D N 4.348 124.443 120.400 -0.510 0.000 2.469 6 D HA 0.385 5.025 4.640 -0.000 0.000 0.251 6 D C -0.150 175.950 176.300 -0.333 0.000 1.173 6 D CA -0.194 53.615 54.000 -0.319 0.000 0.882 6 D CB 1.298 41.987 40.800 -0.184 0.000 1.129 6 D HN 0.493 nan 8.370 nan 0.000 0.549 7 Y N 2.162 122.376 120.300 -0.144 0.000 2.583 7 Y HA 0.100 4.650 4.550 -0.000 0.000 0.293 7 Y C 2.079 177.950 175.900 -0.047 0.000 1.157 7 Y CA 0.461 58.463 58.100 -0.163 0.000 1.315 7 Y CB 0.108 38.461 38.460 -0.179 0.000 1.021 7 Y HN 0.329 nan 8.280 nan 0.000 0.536 8 R N 0.095 120.641 120.500 0.076 0.000 2.090 8 R HA -0.101 4.239 4.340 -0.000 0.000 0.228 8 R C 1.957 178.286 176.300 0.049 0.000 1.110 8 R CA 1.187 57.327 56.100 0.067 0.000 0.973 8 R CB -0.134 30.145 30.300 -0.036 0.000 0.869 8 R HN 0.299 nan 8.270 nan 0.000 0.440 9 K N 0.727 121.127 120.400 -0.000 0.000 2.025 9 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 9 K C 1.986 178.611 176.600 0.042 0.000 1.049 9 K CA 1.007 57.292 56.287 -0.002 0.000 0.933 9 K CB 0.003 32.475 32.500 -0.047 0.000 0.714 9 K HN 0.012 nan 8.250 nan 0.000 0.438 10 K N -0.514 119.917 120.400 0.052 0.000 2.044 10 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 10 K C 1.686 178.441 176.600 0.257 0.000 1.049 10 K CA 1.803 58.170 56.287 0.134 0.000 0.927 10 K CB -0.298 32.239 32.500 0.061 0.000 0.713 10 K HN 0.509 nan 8.250 nan 0.000 0.443 11 G N -0.662 108.313 108.800 0.292 0.000 2.198 11 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.156 11 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.156 11 G C 0.295 175.369 174.900 0.290 0.000 1.012 11 G CA -0.190 45.056 45.100 0.243 0.000 0.692 11 G HN 0.150 nan 8.290 nan 0.000 0.492 12 Y N 0.631 120.979 120.300 0.080 0.000 2.529 12 Y HA 0.477 5.027 4.550 -0.000 0.000 0.290 12 Y C 1.196 177.122 175.900 0.044 0.000 1.177 12 Y CA -0.557 57.561 58.100 0.030 0.000 1.305 12 Y CB 0.288 38.715 38.460 -0.056 0.000 1.047 12 Y HN 0.136 nan 8.280 nan 0.000 0.522 13 V N 0.456 120.507 119.914 0.228 0.000 2.540 13 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 13 V C 0.152 176.337 176.094 0.152 0.000 1.035 13 V CA -1.187 61.226 62.300 0.189 0.000 0.873 13 V CB 1.782 33.747 31.823 0.236 0.000 0.992 13 V HN 0.213 nan 8.190 nan 0.000 0.428 14 T N 2.911 117.541 114.554 0.127 0.000 2.922 14 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 14 T C -2.299 172.471 174.700 0.117 0.000 1.005 14 T CA -1.810 60.352 62.100 0.103 0.000 1.061 14 T CB 1.410 70.322 68.868 0.072 0.000 1.007 14 T HN 0.573 nan 8.240 nan 0.000 0.502 15 P HA 0.039 nan 4.420 nan 0.000 0.266 15 P C 0.014 177.366 177.300 0.087 0.000 1.193 15 P CA -0.333 62.834 63.100 0.111 0.000 0.770 15 P CB 0.295 32.050 31.700 0.093 0.000 0.836 16 V N 3.357 123.316 119.914 0.075 0.000 2.788 16 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 16 V C 1.055 177.163 176.094 0.024 0.000 1.069 16 V CA 0.625 62.929 62.300 0.008 0.000 1.173 16 V CB -0.398 31.416 31.823 -0.014 0.000 0.925 16 V HN 0.584 nan 8.190 nan 0.000 0.492 17 K N 2.734 123.124 120.400 -0.017 0.000 2.395 17 K HA 0.473 4.793 4.320 -0.000 0.000 0.245 17 K C -0.725 175.775 176.600 -0.166 0.000 1.017 17 K CA -0.924 55.358 56.287 -0.009 0.000 0.852 17 K CB 1.686 34.285 32.500 0.166 0.000 1.311 17 K HN 0.598 nan 8.250 nan 0.000 0.452 18 N N 1.524 120.135 118.700 -0.148 0.000 2.354 18 N HA 0.074 4.814 4.740 -0.000 0.000 0.287 18 N C 0.416 175.762 175.510 -0.273 0.000 1.016 18 N CA -0.026 52.923 53.050 -0.167 0.000 0.871 18 N CB 1.660 40.148 38.487 0.002 0.000 1.299 18 N HN 0.503 nan 8.380 nan 0.000 0.482 19 Q N 2.647 122.207 119.800 -0.400 0.000 2.137 19 Q HA 0.192 4.532 4.340 -0.000 0.000 0.198 19 Q C 1.177 177.256 176.000 0.132 0.000 0.960 19 Q CA 0.717 56.380 55.803 -0.233 0.000 0.847 19 Q CB 0.042 28.647 28.738 -0.221 0.000 0.915 19 Q HN 0.812 nan 8.270 nan 0.000 0.448 20 G N 1.216 110.054 108.800 0.064 0.000 2.520 20 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 20 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 20 G C -0.571 174.348 174.900 0.032 0.000 1.161 20 G CA -0.035 45.102 45.100 0.062 0.000 0.946 20 G HN 0.233 nan 8.290 nan 0.000 0.565 21 Q N 0.374 120.197 119.800 0.037 0.000 2.936 21 Q HA 0.476 4.816 4.340 -0.000 0.000 0.383 21 Q C -0.133 175.895 176.000 0.046 0.000 1.167 21 Q CA 0.331 56.144 55.803 0.018 0.000 1.038 21 Q CB 0.420 29.158 28.738 0.001 0.000 1.409 21 Q HN 0.992 nan 8.270 nan 0.000 0.448 22 c N -0.997 117.654 118.600 0.084 0.000 2.701 22 c HA 0.663 5.233 4.570 -0.000 0.000 0.336 22 c C 0.813 174.986 174.090 0.139 0.000 1.123 22 c CA -0.472 55.923 56.329 0.111 0.000 1.326 22 c CB 1.267 43.863 42.510 0.144 0.000 1.833 22 c HN 0.700 nan 8.230 nan 0.000 0.473 23 G N 3.766 112.652 108.800 0.142 0.000 3.316 23 G HA2 0.320 4.280 3.960 -0.000 0.000 0.255 23 G HA3 0.320 4.280 3.960 -0.000 0.000 0.255 23 G C 0.724 175.762 174.900 0.230 0.000 0.880 23 G CA 0.422 45.628 45.100 0.177 0.000 1.956 23 G HN 1.290 nan 8.290 nan 0.000 0.634 24 S N -1.013 114.777 115.700 0.149 0.000 2.561 24 S HA -0.012 4.458 4.470 -0.000 0.000 0.245 24 S C 1.942 176.484 174.600 -0.097 0.000 1.001 24 S CA 0.046 58.200 58.200 -0.076 0.000 1.002 24 S CB -0.798 62.410 63.200 0.014 0.000 0.805 24 S HN 0.714 nan 8.310 nan 0.000 0.458 25 C N 0.319 119.627 119.300 0.015 0.000 2.419 25 C HA 0.053 4.513 4.460 -0.000 0.000 0.283 25 C C 2.494 177.423 174.990 -0.102 0.000 1.373 25 C CA 0.061 59.026 59.018 -0.089 0.000 1.781 25 C CB -1.905 25.716 27.740 -0.197 0.000 1.886 25 C HN 0.905 nan 8.230 nan 0.000 0.520 26 W N 1.991 123.238 121.300 -0.089 0.000 2.453 26 W HA 0.213 4.873 4.660 -0.000 0.000 0.289 26 W C 2.131 178.580 176.519 -0.116 0.000 1.215 26 W CA 0.911 58.175 57.345 -0.134 0.000 1.297 26 W CB -1.369 27.992 29.460 -0.165 0.000 1.113 26 W HN 0.388 nan 8.180 nan 0.000 0.551 27 A N 0.582 122.741 122.820 -1.102 0.000 1.969 27 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 27 A C 1.829 179.071 177.584 -0.571 0.000 1.169 27 A CA 1.085 52.468 52.037 -1.091 0.000 0.635 27 A CB -1.235 16.899 19.000 -1.443 0.000 0.810 27 A HN 0.222 nan 8.150 nan 0.000 0.445 28 F N -0.458 119.213 119.950 -0.465 0.000 2.206 28 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 28 F C 2.917 178.590 175.800 -0.211 0.000 1.090 28 F CA 1.481 59.287 58.000 -0.324 0.000 1.323 28 F CB -0.210 38.598 39.000 -0.320 0.000 1.028 28 F HN 0.257 nan 8.300 nan 0.000 0.492 29 S N -0.698 114.994 115.700 -0.013 0.000 2.383 29 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 29 S C 2.239 176.879 174.600 0.067 0.000 1.026 29 S CA 1.675 59.879 58.200 0.006 0.000 0.981 29 S CB -0.378 62.809 63.200 -0.021 0.000 0.818 29 S HN 0.294 nan 8.310 nan 0.000 0.472 30 S N 0.749 116.462 115.700 0.023 0.000 2.368 30 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 30 S C 1.857 176.575 174.600 0.196 0.000 1.029 30 S CA 1.096 59.360 58.200 0.108 0.000 0.988 30 S CB -0.622 62.414 63.200 -0.273 0.000 0.838 30 S HN 0.379 nan 8.310 nan 0.000 0.462 31 V N 1.973 121.895 119.914 0.014 0.000 2.568 31 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 31 V C 2.410 178.532 176.094 0.047 0.000 1.072 31 V CA 1.886 64.185 62.300 -0.002 0.000 1.084 31 V CB -1.159 30.572 31.823 -0.153 0.000 0.676 31 V HN 0.616 nan 8.190 nan 0.000 0.469 32 G N -1.172 107.666 108.800 0.064 0.000 2.421 32 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 32 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 32 G C 1.713 176.667 174.900 0.090 0.000 1.143 32 G CA 0.844 45.988 45.100 0.074 0.000 0.784 32 G HN 0.604 nan 8.290 nan 0.000 0.541 33 A N 0.705 123.604 122.820 0.132 0.000 1.872 33 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 33 A C 2.379 179.994 177.584 0.052 0.000 1.187 33 A CA 0.918 53.017 52.037 0.104 0.000 0.614 33 A CB -0.425 18.674 19.000 0.165 0.000 0.826 33 A HN 0.313 nan 8.150 nan 0.000 0.442 34 L N -0.562 120.720 121.223 0.099 0.000 2.042 34 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 34 L C 2.620 179.504 176.870 0.024 0.000 1.076 34 L CA 1.919 56.798 54.840 0.065 0.000 0.749 34 L CB -0.584 41.548 42.059 0.121 0.000 0.893 34 L HN 0.521 nan 8.230 nan 0.000 0.432 35 E N -0.385 119.832 120.200 0.028 0.000 2.072 35 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 35 E C 2.210 178.798 176.600 -0.021 0.000 0.982 35 E CA 0.907 57.311 56.400 0.006 0.000 0.803 35 E CB -0.337 29.377 29.700 0.023 0.000 0.755 35 E HN 0.530 nan 8.360 nan 0.000 0.453 36 G N 1.364 110.167 108.800 0.005 0.000 2.476 36 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 36 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 36 G C 1.551 176.401 174.900 -0.084 0.000 1.164 36 G CA 0.755 45.860 45.100 0.009 0.000 0.768 36 G HN 0.085 nan 8.290 nan 0.000 0.560 37 Q N -0.163 119.596 119.800 -0.068 0.000 1.990 37 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 37 Q C 2.628 178.556 176.000 -0.121 0.000 0.980 37 Q CA 0.889 56.639 55.803 -0.089 0.000 0.832 37 Q CB -1.123 27.580 28.738 -0.058 0.000 0.897 37 Q HN 0.432 nan 8.270 nan 0.000 0.427 38 L N 1.453 122.625 121.223 -0.086 0.000 2.151 38 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 38 L C 2.175 178.964 176.870 -0.134 0.000 1.084 38 L CA 1.993 56.784 54.840 -0.081 0.000 0.764 38 L CB -0.403 41.629 42.059 -0.044 0.000 0.891 38 L HN 0.106 nan 8.230 nan 0.000 0.435 39 K N 0.187 120.454 120.400 -0.221 0.000 1.995 39 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 39 K C 2.231 178.589 176.600 -0.404 0.000 1.041 39 K CA 1.933 58.023 56.287 -0.328 0.000 0.942 39 K CB -0.589 31.613 32.500 -0.496 0.000 0.731 39 K HN 0.240 nan 8.250 nan 0.000 0.439 40 K N 0.579 120.632 120.400 -0.578 0.000 2.144 40 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 40 K C 0.252 176.759 176.600 -0.156 0.000 1.047 40 K CA 1.704 57.772 56.287 -0.365 0.000 0.927 40 K CB -0.027 32.372 32.500 -0.168 0.000 0.716 40 K HN 0.133 nan 8.250 nan 0.000 0.454 41 K N -0.111 120.212 120.400 -0.128 0.000 2.981 41 K HA 0.115 4.435 4.320 -0.000 0.000 0.213 41 K C -0.147 176.415 176.600 -0.065 0.000 1.154 41 K CA -0.070 56.173 56.287 -0.072 0.000 1.111 41 K CB 1.193 33.662 32.500 -0.051 0.000 0.975 41 K HN 0.075 nan 8.250 nan 0.000 0.462 42 T N -1.971 112.536 114.554 -0.078 0.000 3.500 42 T HA 0.068 4.417 4.350 -0.000 0.000 0.285 42 T C 0.976 175.641 174.700 -0.058 0.000 0.851 42 T CA 0.382 62.448 62.100 -0.058 0.000 0.962 42 T CB 0.562 69.398 68.868 -0.052 0.000 1.195 42 T HN 0.387 nan 8.240 nan 0.000 0.576 43 G N 1.814 110.561 108.800 -0.088 0.000 2.254 43 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 43 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 43 G C -0.112 174.747 174.900 -0.067 0.000 1.003 43 G CA 0.062 45.118 45.100 -0.073 0.000 0.622 43 G HN 0.504 nan 8.290 nan 0.000 0.507 44 K N 0.342 120.705 120.400 -0.063 0.000 2.274 44 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 44 K C -0.533 176.034 176.600 -0.054 0.000 0.961 44 K CA -0.857 55.404 56.287 -0.043 0.000 0.833 44 K CB 2.499 34.985 32.500 -0.024 0.000 1.102 44 K HN 0.163 nan 8.250 nan 0.000 0.436 45 L N 3.760 124.958 121.223 -0.043 0.000 2.399 45 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 45 L C -1.289 175.577 176.870 -0.008 0.000 1.114 45 L CA -0.427 54.392 54.840 -0.034 0.000 0.804 45 L CB 0.868 42.920 42.059 -0.011 0.000 1.146 45 L HN 0.591 nan 8.230 nan 0.000 0.451 46 L N 3.203 124.425 121.223 -0.002 0.000 2.506 46 L HA 0.472 4.812 4.340 -0.000 0.000 0.257 46 L C -1.070 175.809 176.870 0.014 0.000 0.964 46 L CA -0.317 54.529 54.840 0.010 0.000 0.836 46 L CB 2.137 44.201 42.059 0.009 0.000 1.384 46 L HN 0.695 nan 8.230 nan 0.000 0.410 47 N N 2.884 121.596 118.700 0.019 0.000 2.452 47 N HA 0.495 5.234 4.740 -0.000 0.000 0.266 47 N C -0.879 174.634 175.510 0.005 0.000 1.175 47 N CA 0.015 53.073 53.050 0.013 0.000 0.945 47 N CB 0.488 38.986 38.487 0.019 0.000 1.063 47 N HN 0.444 nan 8.380 nan 0.000 0.472 48 L N 0.643 121.859 121.223 -0.013 0.000 2.387 48 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 48 L C 0.635 177.460 176.870 -0.075 0.000 1.059 48 L CA -0.751 54.078 54.840 -0.018 0.000 0.801 48 L CB 1.348 43.403 42.059 -0.007 0.000 1.223 48 L HN 0.405 nan 8.230 nan 0.000 0.456 49 S N 1.191 116.851 115.700 -0.066 0.000 2.400 49 S HA 0.252 4.722 4.470 -0.000 0.000 0.295 49 S C -1.800 172.629 174.600 -0.285 0.000 1.113 49 S CA -1.461 56.656 58.200 -0.138 0.000 1.064 49 S CB 0.755 63.928 63.200 -0.047 0.000 0.990 49 S HN 0.307 nan 8.310 nan 0.000 0.502 50 P HA -0.053 nan 4.420 nan 0.000 0.218 50 P C 1.446 178.451 177.300 -0.491 0.000 1.152 50 P CA 0.473 63.175 63.100 -0.663 0.000 0.826 50 P CB 0.196 31.095 31.700 -1.336 0.000 0.790 51 Q N 0.390 120.000 119.800 -0.316 0.000 2.096 51 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 51 Q C 2.043 177.687 176.000 -0.592 0.000 0.982 51 Q CA 1.951 57.566 55.803 -0.314 0.000 0.850 51 Q CB -1.200 27.377 28.738 -0.268 0.000 0.901 51 Q HN 0.219 nan 8.270 nan 0.000 0.422 52 N N -1.187 117.053 118.700 -0.766 0.000 2.061 52 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 52 N C 1.576 176.886 175.510 -0.335 0.000 1.030 52 N CA 1.422 54.090 53.050 -0.637 0.000 0.856 52 N CB -0.100 38.234 38.487 -0.256 0.000 1.023 52 N HN 0.293 nan 8.380 nan 0.000 0.424 53 L N 0.193 121.229 121.223 -0.312 0.000 2.093 53 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 53 L C 2.337 179.083 176.870 -0.207 0.000 1.085 53 L CA 0.508 55.181 54.840 -0.279 0.000 0.755 53 L CB -0.455 41.446 42.059 -0.264 0.000 0.904 53 L HN 0.104 nan 8.230 nan 0.000 0.435 54 V N 0.079 119.815 119.914 -0.297 0.000 2.287 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 54 V C 2.102 178.179 176.094 -0.028 0.000 1.053 54 V CA 2.074 64.303 62.300 -0.119 0.000 1.027 54 V CB -0.505 31.229 31.823 -0.150 0.000 0.646 54 V HN 0.451 nan 8.190 nan 0.000 0.447 55 D N -0.512 119.827 120.400 -0.100 0.000 2.120 55 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 55 D C 2.045 178.307 176.300 -0.063 0.000 0.972 55 D CA 1.696 55.673 54.000 -0.039 0.000 0.837 55 D CB -0.340 40.474 40.800 0.024 0.000 0.989 55 D HN 0.517 nan 8.370 nan 0.000 0.469 56 c N 0.623 119.122 118.600 -0.169 0.000 2.533 56 c HA 0.139 4.709 4.570 -0.000 0.000 0.272 56 c C 1.298 175.119 174.090 -0.448 0.000 1.371 56 c CA -0.490 55.676 56.329 -0.271 0.000 1.758 56 c CB -0.441 41.894 42.510 -0.292 0.000 1.972 56 c HN -0.023 nan 8.230 nan 0.000 0.522 57 V N 3.410 123.042 119.914 -0.469 0.000 2.302 57 V HA 0.057 4.177 4.120 -0.000 0.000 0.244 57 V C 1.457 177.467 176.094 -0.141 0.000 1.160 57 V CA 0.784 62.886 62.300 -0.330 0.000 1.127 57 V CB -0.676 31.048 31.823 -0.165 0.000 1.253 57 V HN 0.691 nan 8.190 nan 0.000 0.496 58 S N 2.473 118.111 115.700 -0.102 0.000 2.442 58 S HA -0.168 4.301 4.470 -0.000 0.000 0.236 58 S C 1.444 176.001 174.600 -0.071 0.000 1.007 58 S CA 0.729 58.892 58.200 -0.060 0.000 0.965 58 S CB -0.201 62.983 63.200 -0.027 0.000 0.773 58 S HN 0.694 nan 8.310 nan 0.000 0.504 59 E N 1.924 122.077 120.200 -0.078 0.000 2.463 59 E HA 0.119 4.469 4.350 -0.000 0.000 0.201 59 E C 0.444 176.960 176.600 -0.141 0.000 1.045 59 E CA 0.404 56.753 56.400 -0.085 0.000 0.872 59 E CB -0.294 29.364 29.700 -0.070 0.000 0.797 59 E HN 0.715 nan 8.360 nan 0.000 0.538 60 N N -0.592 117.984 118.700 -0.207 0.000 2.619 60 N HA 0.115 4.854 4.740 -0.000 0.000 0.294 60 N C -0.249 175.133 175.510 -0.213 0.000 1.279 60 N CA -0.689 52.156 53.050 -0.340 0.000 0.867 60 N CB 0.975 38.990 38.487 -0.788 0.000 1.329 60 N HN -0.165 nan 8.380 nan 0.000 0.557 61 D N -0.084 120.175 120.400 -0.236 0.000 2.319 61 D HA 0.148 4.788 4.640 -0.000 0.000 0.230 61 D C 1.027 177.336 176.300 0.016 0.000 1.094 61 D CA 0.273 54.215 54.000 -0.097 0.000 0.856 61 D CB -0.213 40.522 40.800 -0.109 0.000 0.915 61 D HN 0.791 nan 8.370 nan 0.000 0.517 62 G N 0.237 109.107 108.800 0.116 0.000 2.527 62 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.268 62 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.268 62 G C 1.303 176.369 174.900 0.276 0.000 1.175 62 G CA 0.066 45.281 45.100 0.192 0.000 0.962 62 G HN 0.336 nan 8.290 nan 0.000 0.560 63 c N 1.978 120.680 118.600 0.169 0.000 2.466 63 c HA 0.289 4.859 4.570 -0.000 0.000 0.283 63 c C 2.873 177.056 174.090 0.155 0.000 1.472 63 c CA 1.413 57.844 56.329 0.169 0.000 1.765 63 c CB -1.511 41.057 42.510 0.097 0.000 1.724 63 c HN 1.164 nan 8.230 nan 0.000 0.560 64 G N -0.428 108.438 108.800 0.110 0.000 2.650 64 G HA2 0.435 4.395 3.960 -0.000 0.000 0.214 64 G HA3 0.435 4.395 3.960 -0.000 0.000 0.214 64 G C 0.685 175.593 174.900 0.014 0.000 1.136 64 G CA 1.040 46.169 45.100 0.048 0.000 0.789 64 G HN 0.865 nan 8.290 nan 0.000 0.536 65 G N -2.622 106.207 108.800 0.049 0.000 2.347 65 G HA2 0.544 4.504 3.960 -0.000 0.000 0.477 65 G HA3 0.544 4.504 3.960 -0.000 0.000 0.477 65 G C -0.401 174.081 174.900 -0.698 0.000 1.349 65 G CA -0.203 44.814 45.100 -0.139 0.000 1.000 65 G HN 1.593 nan 8.290 nan 0.000 0.605 66 G N -1.638 106.474 108.800 -1.146 0.000 2.377 66 G HA2 0.636 4.596 3.960 -0.000 0.000 0.297 66 G HA3 0.636 4.596 3.960 -0.000 0.000 0.297 66 G C -1.291 172.942 174.900 -1.111 0.000 1.547 66 G CA -0.536 43.644 45.100 -1.534 0.000 0.833 66 G HN 1.039 nan 8.290 nan 0.000 0.583 67 Y N 0.014 119.926 120.300 -0.648 0.000 2.326 67 Y HA 0.513 5.063 4.550 -0.000 0.000 0.324 67 Y C 1.895 177.607 175.900 -0.313 0.000 1.291 67 Y CA -0.545 57.338 58.100 -0.361 0.000 1.348 67 Y CB 1.438 39.724 38.460 -0.289 0.000 1.294 67 Y HN 0.446 nan 8.280 nan 0.000 0.525 68 M N -0.452 119.117 119.600 -0.053 0.000 2.357 68 M HA -0.077 4.402 4.480 -0.000 0.000 0.266 68 M C 2.100 178.073 176.300 -0.545 0.000 1.095 68 M CA 1.434 56.586 55.300 -0.247 0.000 1.156 68 M CB -0.734 31.774 32.600 -0.152 0.000 1.365 68 M HN 0.826 nan 8.290 nan 0.000 0.447 69 T N -1.461 112.882 114.554 -0.351 0.000 2.803 69 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 69 T C 1.658 176.065 174.700 -0.488 0.000 1.052 69 T CA 1.968 63.727 62.100 -0.567 0.000 1.136 69 T CB -0.930 67.558 68.868 -0.632 0.000 0.864 69 T HN 0.499 nan 8.240 nan 0.000 0.467 70 N N 1.147 119.663 118.700 -0.306 0.000 2.309 70 N HA 0.104 4.844 4.740 -0.000 0.000 0.182 70 N C 2.221 177.642 175.510 -0.149 0.000 1.018 70 N CA 0.704 53.641 53.050 -0.189 0.000 0.876 70 N CB -0.240 38.145 38.487 -0.169 0.000 0.972 70 N HN 0.582 nan 8.380 nan 0.000 0.434 71 A N 0.613 123.284 122.820 -0.249 0.000 1.929 71 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 71 A C 1.568 179.076 177.584 -0.128 0.000 1.176 71 A CA 0.996 52.939 52.037 -0.156 0.000 0.628 71 A CB -0.529 18.318 19.000 -0.254 0.000 0.816 71 A HN 0.148 nan 8.150 nan 0.000 0.444 72 F N -0.165 119.797 119.950 0.021 0.000 2.084 72 F HA -0.108 4.418 4.527 -0.000 0.000 0.296 72 F C 2.576 178.426 175.800 0.083 0.000 1.111 72 F CA 1.210 59.233 58.000 0.037 0.000 1.224 72 F CB -1.295 37.695 39.000 -0.017 0.000 0.991 72 F HN 0.247 nan 8.300 nan 0.000 0.471 73 Q N -0.998 118.937 119.800 0.224 0.000 2.156 73 Q HA -0.309 4.031 4.340 -0.000 0.000 0.211 73 Q C 2.168 178.256 176.000 0.148 0.000 0.995 73 Q CA 2.264 58.188 55.803 0.203 0.000 0.877 73 Q CB -0.582 28.249 28.738 0.154 0.000 0.920 73 Q HN 0.588 nan 8.270 nan 0.000 0.416 74 Y N -0.207 120.115 120.300 0.037 0.000 2.200 74 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 74 Y C 1.878 177.777 175.900 -0.001 0.000 1.137 74 Y CA 1.283 59.387 58.100 0.006 0.000 1.163 74 Y CB -0.221 38.230 38.460 -0.014 0.000 0.988 74 Y HN -0.110 nan 8.280 nan 0.000 0.518 75 V N 1.245 121.108 119.914 -0.085 0.000 2.332 75 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 75 V C 2.442 178.441 176.094 -0.160 0.000 1.055 75 V CA 2.324 64.523 62.300 -0.169 0.000 1.038 75 V CB -0.864 31.010 31.823 0.085 0.000 0.651 75 V HN 0.525 nan 8.190 nan 0.000 0.450 76 Q N 0.682 120.459 119.800 -0.038 0.000 1.916 76 Q HA -0.241 4.099 4.340 -0.000 0.000 0.203 76 Q C 2.431 178.386 176.000 -0.075 0.000 0.983 76 Q CA 1.914 57.705 55.803 -0.021 0.000 0.846 76 Q CB -0.306 28.463 28.738 0.052 0.000 0.909 76 Q HN 0.564 nan 8.270 nan 0.000 0.427 77 K N 0.005 120.370 120.400 -0.058 0.000 2.444 77 K HA -0.234 4.086 4.320 -0.000 0.000 0.200 77 K C 1.309 177.831 176.600 -0.131 0.000 1.045 77 K CA 1.699 57.950 56.287 -0.060 0.000 0.934 77 K CB -0.061 32.433 32.500 -0.009 0.000 0.756 77 K HN 0.158 nan 8.250 nan 0.000 0.477 78 N N 0.154 118.681 118.700 -0.289 0.000 2.439 78 N HA 0.015 4.754 4.740 -0.000 0.000 0.176 78 N C -0.606 174.772 175.510 -0.219 0.000 1.029 78 N CA 0.356 53.181 53.050 -0.376 0.000 0.886 78 N CB 0.462 38.395 38.487 -0.924 0.000 1.057 78 N HN 0.145 nan 8.380 nan 0.000 0.437 79 R N -1.110 119.277 120.500 -0.189 0.000 3.249 79 R HA -0.032 4.308 4.340 -0.000 0.000 0.273 79 R C -0.459 175.819 176.300 -0.037 0.000 1.106 79 R CA 0.250 56.304 56.100 -0.077 0.000 0.736 79 R CB -2.098 28.188 30.300 -0.023 0.000 1.308 79 R HN 0.436 nan 8.270 nan 0.000 0.409 80 G N -0.149 108.598 108.800 -0.089 0.000 2.317 80 G HA2 0.329 4.289 3.960 -0.000 0.000 0.445 80 G HA3 0.329 4.289 3.960 -0.000 0.000 0.445 80 G C -1.273 173.584 174.900 -0.071 0.000 1.486 80 G CA -0.479 44.625 45.100 0.007 0.000 0.991 80 G HN 0.227 nan 8.290 nan 0.000 0.660 81 I N 0.063 120.678 120.570 0.076 0.000 2.802 81 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 81 I C -1.041 175.219 176.117 0.238 0.000 1.176 81 I CA -1.076 60.291 61.300 0.112 0.000 1.025 81 I CB 2.049 40.093 38.000 0.072 0.000 1.243 81 I HN 0.556 nan 8.210 nan 0.000 0.424 82 D N 3.558 124.144 120.400 0.311 0.000 2.377 82 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 82 D C -0.265 176.126 176.300 0.152 0.000 1.196 82 D CA 0.108 54.271 54.000 0.272 0.000 0.962 82 D CB 1.511 42.546 40.800 0.391 0.000 1.127 82 D HN 0.580 nan 8.370 nan 0.000 0.471 83 S N -0.284 115.492 115.700 0.127 0.000 2.687 83 S HA 0.205 4.675 4.470 -0.000 0.000 0.283 83 S C 1.030 175.684 174.600 0.089 0.000 1.170 83 S CA -0.657 57.591 58.200 0.080 0.000 1.008 83 S CB 2.162 65.398 63.200 0.061 0.000 1.026 83 S HN 0.412 nan 8.310 nan 0.000 0.541 84 E N 1.358 121.591 120.200 0.055 0.000 2.013 84 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 84 E C 1.531 178.185 176.600 0.091 0.000 1.018 84 E CA 2.251 58.687 56.400 0.061 0.000 0.834 84 E CB -0.755 28.968 29.700 0.038 0.000 0.770 84 E HN 0.908 nan 8.360 nan 0.000 0.459 85 D N -0.271 120.170 120.400 0.069 0.000 2.200 85 D HA -0.280 4.360 4.640 -0.000 0.000 0.192 85 D C 1.738 178.078 176.300 0.067 0.000 1.008 85 D CA 2.501 56.538 54.000 0.062 0.000 0.872 85 D CB -0.521 40.306 40.800 0.044 0.000 0.923 85 D HN 0.287 nan 8.370 nan 0.000 0.447 86 A N -1.258 121.608 122.820 0.077 0.000 1.873 86 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 86 A C 0.862 178.510 177.584 0.108 0.000 1.186 86 A CA 1.095 53.174 52.037 0.069 0.000 0.616 86 A CB -0.542 18.501 19.000 0.073 0.000 0.823 86 A HN 0.429 nan 8.150 nan 0.000 0.442 87 Y N 0.373 120.694 120.300 0.034 0.000 2.805 87 Y HA 0.451 5.001 4.550 -0.000 0.000 0.339 87 Y C -2.872 173.050 175.900 0.037 0.000 1.012 87 Y CA -3.768 54.355 58.100 0.039 0.000 1.262 87 Y CB 0.688 39.186 38.460 0.064 0.000 1.100 87 Y HN 0.082 nan 8.280 nan 0.000 0.559 88 P HA -0.067 nan 4.420 nan 0.000 0.268 88 P C -1.244 176.161 177.300 0.176 0.000 1.208 88 P CA 0.336 63.547 63.100 0.185 0.000 0.777 88 P CB 0.439 32.213 31.700 0.123 0.000 0.875 89 Y N 2.860 123.176 120.300 0.026 0.000 2.477 89 Y HA 0.266 4.816 4.550 -0.000 0.000 0.349 89 Y C 1.014 176.934 175.900 0.033 0.000 0.977 89 Y CA -0.261 57.833 58.100 -0.010 0.000 1.214 89 Y CB 0.242 38.685 38.460 -0.028 0.000 1.124 89 Y HN 0.125 nan 8.280 nan 0.000 0.521 90 V N 2.914 122.557 119.914 -0.452 0.000 3.647 90 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 90 V C 1.093 176.894 176.094 -0.489 0.000 1.314 90 V CA 0.327 62.427 62.300 -0.333 0.000 1.125 90 V CB -0.525 31.207 31.823 -0.151 0.000 0.907 90 V HN 1.132 nan 8.190 nan 0.000 0.434 91 G N 0.741 108.870 108.800 -1.118 0.000 2.393 91 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 91 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 91 G C -0.128 174.634 174.900 -0.230 0.000 0.990 91 G CA 1.231 45.950 45.100 -0.634 0.000 1.118 91 G HN 1.236 nan 8.290 nan 0.000 0.513 92 Q N -1.137 118.541 119.800 -0.203 0.000 2.666 92 Q HA 0.334 4.674 4.340 -0.000 0.000 0.276 92 Q C -0.763 175.202 176.000 -0.058 0.000 0.952 92 Q CA -0.790 54.963 55.803 -0.084 0.000 0.850 92 Q CB 1.072 29.766 28.738 -0.073 0.000 1.512 92 Q HN 0.415 nan 8.270 nan 0.000 0.395 93 E N 1.714 121.904 120.200 -0.017 0.000 2.366 93 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 93 E C -0.484 176.117 176.600 0.002 0.000 1.051 93 E CA 0.298 56.698 56.400 -0.001 0.000 0.884 93 E CB 0.956 30.665 29.700 0.016 0.000 1.006 93 E HN 0.553 nan 8.360 nan 0.000 0.417 94 E N -0.106 120.103 120.200 0.016 0.000 2.315 94 E HA 0.345 4.695 4.350 -0.000 0.000 0.256 94 E C -1.175 175.453 176.600 0.046 0.000 1.148 94 E CA -0.964 55.453 56.400 0.028 0.000 0.898 94 E CB 0.349 30.070 29.700 0.034 0.000 1.708 94 E HN 0.256 nan 8.360 nan 0.000 0.473 95 S N 0.245 115.978 115.700 0.055 0.000 2.564 95 S HA 0.183 4.652 4.470 -0.000 0.000 0.278 95 S C 0.098 174.765 174.600 0.112 0.000 1.333 95 S CA -0.778 57.461 58.200 0.064 0.000 1.048 95 S CB 0.818 64.047 63.200 0.049 0.000 0.900 95 S HN 0.598 nan 8.310 nan 0.000 0.505 96 c N 5.967 124.635 118.600 0.113 0.000 2.566 96 c HA 0.509 5.078 4.570 -0.000 0.000 0.393 96 c C 0.457 174.661 174.090 0.190 0.000 1.309 96 c CA -0.686 55.750 56.329 0.178 0.000 1.801 96 c CB -2.044 40.544 42.510 0.131 0.000 2.493 96 c HN 0.866 nan 8.230 nan 0.000 0.575 97 M N 6.700 126.449 119.600 0.248 0.000 2.952 97 M HA 0.236 4.716 4.480 -0.000 0.000 0.259 97 M C -0.719 175.575 176.300 -0.011 0.000 1.306 97 M CA -0.555 54.774 55.300 0.047 0.000 0.626 97 M CB -0.038 32.498 32.600 -0.107 0.000 1.423 97 M HN 0.678 nan 8.290 nan 0.000 0.459 98 Y N 2.852 123.220 120.300 0.113 0.000 2.677 98 Y HA 0.116 4.666 4.550 -0.000 0.000 0.335 98 Y C -0.100 175.816 175.900 0.026 0.000 1.162 98 Y CA 0.342 58.534 58.100 0.153 0.000 1.483 98 Y CB 0.308 38.898 38.460 0.218 0.000 1.209 98 Y HN 0.615 nan 8.280 nan 0.000 0.528 99 N N 9.562 128.026 118.700 -0.395 0.000 2.558 99 N HA 0.143 4.882 4.740 -0.000 0.000 0.233 99 N C -1.992 173.138 175.510 -0.633 0.000 1.038 99 N CA -1.766 51.028 53.050 -0.426 0.000 0.934 99 N CB 1.238 39.583 38.487 -0.238 0.000 1.175 99 N HN 0.445 nan 8.380 nan 0.000 0.512 100 P HA -0.118 nan 4.420 nan 0.000 0.219 100 P C 0.986 178.155 177.300 -0.219 0.000 1.146 100 P CA 1.215 63.992 63.100 -0.539 0.000 0.808 100 P CB 0.201 31.720 31.700 -0.302 0.000 0.779 101 T N -0.469 113.977 114.554 -0.181 0.000 2.833 101 T HA -0.060 4.289 4.350 -0.000 0.000 0.269 101 T C 1.848 176.512 174.700 -0.061 0.000 1.054 101 T CA 1.744 63.787 62.100 -0.095 0.000 1.135 101 T CB -0.776 68.041 68.868 -0.086 0.000 0.869 101 T HN 0.265 nan 8.240 nan 0.000 0.466 102 G N 1.042 109.801 108.800 -0.068 0.000 3.434 102 G HA2 0.159 4.119 3.960 -0.000 0.000 0.258 102 G HA3 0.159 4.119 3.960 -0.000 0.000 0.258 102 G C 0.188 175.112 174.900 0.041 0.000 1.128 102 G CA -0.528 44.567 45.100 -0.008 0.000 0.792 102 G HN 0.367 nan 8.290 nan 0.000 0.539 103 K N 0.847 121.273 120.400 0.042 0.000 2.453 103 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 103 K C 0.971 177.625 176.600 0.090 0.000 1.045 103 K CA 0.357 56.724 56.287 0.133 0.000 1.059 103 K CB 0.768 33.359 32.500 0.152 0.000 0.901 103 K HN 0.026 nan 8.250 nan 0.000 0.475 104 A N 3.656 126.534 122.820 0.098 0.000 2.288 104 A HA 0.397 4.717 4.320 -0.000 0.000 0.216 104 A C 0.246 177.859 177.584 0.048 0.000 1.199 104 A CA 0.624 52.698 52.037 0.061 0.000 0.891 104 A CB 0.319 19.353 19.000 0.057 0.000 0.923 104 A HN 0.822 nan 8.150 nan 0.000 0.500 105 A N -0.204 122.651 122.820 0.058 0.000 2.493 105 A HA 0.721 5.041 4.320 -0.000 0.000 0.300 105 A C -1.231 176.377 177.584 0.040 0.000 1.152 105 A CA -0.101 51.959 52.037 0.039 0.000 0.643 105 A CB 0.871 19.891 19.000 0.034 0.000 1.316 105 A HN 0.665 nan 8.150 nan 0.000 0.469 106 K N -1.529 118.888 120.400 0.028 0.000 2.685 106 K HA 0.638 4.957 4.320 -0.000 0.000 0.290 106 K C -0.907 175.706 176.600 0.022 0.000 1.018 106 K CA -0.283 56.017 56.287 0.022 0.000 0.860 106 K CB 0.934 33.443 32.500 0.014 0.000 1.498 106 K HN 2.028 nan 8.250 nan 0.000 0.390 107 C N -0.500 118.816 119.300 0.027 0.000 3.154 107 C HA 0.771 5.231 4.460 -0.000 0.000 0.312 107 C C -0.190 174.816 174.990 0.028 0.000 1.349 107 C CA -0.838 58.196 59.018 0.027 0.000 1.518 107 C CB 1.519 29.279 27.740 0.034 0.000 1.934 107 C HN 1.084 nan 8.230 nan 0.000 0.462 108 R N 1.531 122.045 120.500 0.023 0.000 2.748 108 R HA 0.667 5.007 4.340 -0.000 0.000 0.395 108 R C 0.511 176.821 176.300 0.017 0.000 1.128 108 R CA 0.388 56.499 56.100 0.018 0.000 1.042 108 R CB 0.153 30.456 30.300 0.006 0.000 1.392 108 R HN 2.028 nan 8.270 nan 0.000 0.582 109 G N 0.551 109.383 108.800 0.054 0.000 2.293 109 G HA2 0.044 4.004 3.960 -0.000 0.000 0.282 109 G HA3 0.044 4.004 3.960 -0.000 0.000 0.282 109 G C -1.582 173.386 174.900 0.113 0.000 1.299 109 G CA -0.482 44.648 45.100 0.050 0.000 1.018 109 G HN 0.355 nan 8.290 nan 0.000 0.478 110 Y N -2.178 118.074 120.300 -0.081 0.000 2.788 110 Y HA 0.899 5.449 4.550 -0.000 0.000 0.335 110 Y C -0.775 174.940 175.900 -0.308 0.000 1.287 110 Y CA -1.496 56.480 58.100 -0.205 0.000 1.068 110 Y CB 1.112 39.510 38.460 -0.104 0.000 1.340 110 Y HN 0.761 nan 8.280 nan 0.000 0.449 111 R N 1.353 121.604 120.500 -0.414 0.000 2.542 111 R HA 0.240 4.579 4.340 -0.000 0.000 0.284 111 R C -1.513 174.468 176.300 -0.532 0.000 1.167 111 R CA -0.736 55.013 56.100 -0.584 0.000 1.000 111 R CB 2.357 32.184 30.300 -0.788 0.000 1.229 111 R HN 0.796 nan 8.270 nan 0.000 0.416 112 E N 2.539 122.648 120.200 -0.152 0.000 2.343 112 E HA 0.199 4.549 4.350 -0.000 0.000 0.269 112 E C -0.043 176.525 176.600 -0.053 0.000 1.047 112 E CA -0.466 55.899 56.400 -0.060 0.000 0.874 112 E CB 1.245 30.959 29.700 0.025 0.000 1.033 112 E HN 0.241 nan 8.360 nan 0.000 0.409 113 I N 3.000 123.574 120.570 0.007 0.000 2.577 113 I HA 0.154 4.324 4.170 -0.000 0.000 0.300 113 I C -2.126 174.007 176.117 0.026 0.000 0.990 113 I CA -2.264 59.066 61.300 0.050 0.000 1.283 113 I CB 0.138 38.184 38.000 0.078 0.000 1.411 113 I HN 0.228 nan 8.210 nan 0.000 0.515 114 P HA 0.006 nan 4.420 nan 0.000 0.261 114 P C -0.675 176.633 177.300 0.013 0.000 1.203 114 P CA -0.097 63.014 63.100 0.019 0.000 0.767 114 P CB 0.099 31.814 31.700 0.025 0.000 0.785 115 E N 3.050 123.253 120.200 0.006 0.000 2.877 115 E HA -0.038 4.312 4.350 -0.000 0.000 0.230 115 E C 1.249 177.852 176.600 0.005 0.000 1.126 115 E CA 1.153 57.555 56.400 0.003 0.000 0.946 115 E CB -0.792 28.908 29.700 0.001 0.000 0.965 115 E HN 0.823 nan 8.360 nan 0.000 0.529 116 G N 3.758 112.559 108.800 0.002 0.000 2.184 116 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 116 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 116 G C 0.256 175.166 174.900 0.017 0.000 0.995 116 G CA -0.188 44.917 45.100 0.007 0.000 0.651 116 G HN 0.497 nan 8.290 nan 0.000 0.511 117 N N 1.252 119.964 118.700 0.021 0.000 2.439 117 N HA 0.270 5.009 4.740 -0.000 0.000 0.243 117 N C 1.126 176.666 175.510 0.051 0.000 1.088 117 N CA 0.157 53.229 53.050 0.035 0.000 0.940 117 N CB 0.728 39.236 38.487 0.036 0.000 1.180 117 N HN 0.538 nan 8.380 nan 0.000 0.505 118 E N 2.237 122.483 120.200 0.076 0.000 2.106 118 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 118 E C 0.911 177.623 176.600 0.187 0.000 0.984 118 E CA 0.846 57.336 56.400 0.150 0.000 0.806 118 E CB 0.372 30.205 29.700 0.222 0.000 0.750 118 E HN 0.416 nan 8.360 nan 0.000 0.458 119 K N 0.158 120.624 120.400 0.109 0.000 2.097 119 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 119 K C 1.893 178.546 176.600 0.088 0.000 1.049 119 K CA 1.007 57.340 56.287 0.076 0.000 0.933 119 K CB -0.374 32.146 32.500 0.033 0.000 0.717 119 K HN 0.091 nan 8.250 nan 0.000 0.442 120 A N 0.991 123.863 122.820 0.087 0.000 2.015 120 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 120 A C 2.172 179.831 177.584 0.125 0.000 1.163 120 A CA 0.976 53.068 52.037 0.092 0.000 0.646 120 A CB -0.374 18.672 19.000 0.076 0.000 0.806 120 A HN 0.218 nan 8.150 nan 0.000 0.448 121 L N 0.000 121.302 121.223 0.131 0.000 2.023 121 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 121 L C 2.293 179.326 176.870 0.272 0.000 1.073 121 L CA 2.556 57.476 54.840 0.133 0.000 0.745 121 L CB -0.537 41.498 42.059 -0.040 0.000 0.900 121 L HN 0.411 nan 8.230 nan 0.000 0.435 122 K N -0.655 119.977 120.400 0.385 0.000 2.113 122 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 122 K C 2.258 178.979 176.600 0.202 0.000 1.047 122 K CA 1.745 58.194 56.287 0.270 0.000 0.928 122 K CB -0.065 32.391 32.500 -0.074 0.000 0.716 122 K HN 0.343 nan 8.250 nan 0.000 0.446 123 R N -0.237 120.351 120.500 0.146 0.000 2.062 123 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 123 R C 2.482 178.861 176.300 0.132 0.000 1.128 123 R CA 1.060 57.234 56.100 0.123 0.000 0.960 123 R CB -0.389 29.962 30.300 0.084 0.000 0.855 123 R HN 0.224 nan 8.270 nan 0.000 0.432 124 A N 0.978 123.880 122.820 0.136 0.000 1.873 124 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 124 A C 2.376 180.004 177.584 0.074 0.000 1.193 124 A CA 1.909 53.989 52.037 0.072 0.000 0.629 124 A CB -0.875 18.232 19.000 0.177 0.000 0.826 124 A HN 0.132 nan 8.150 nan 0.000 0.447 125 V N -0.333 119.718 119.914 0.227 0.000 2.332 125 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 125 V C 2.982 179.273 176.094 0.330 0.000 1.055 125 V CA 2.163 64.656 62.300 0.322 0.000 1.038 125 V CB -1.227 30.933 31.823 0.562 0.000 0.651 125 V HN 0.656 nan 8.190 nan 0.000 0.450 126 A N -0.334 122.678 122.820 0.321 0.000 1.970 126 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 126 A C 2.328 179.993 177.584 0.135 0.000 1.170 126 A CA 1.257 53.427 52.037 0.223 0.000 0.645 126 A CB -0.264 18.890 19.000 0.257 0.000 0.816 126 A HN 0.549 nan 8.150 nan 0.000 0.447 127 R N -1.463 119.085 120.500 0.079 0.000 2.282 127 R HA 0.212 4.551 4.340 -0.000 0.000 0.195 127 R C 1.213 177.479 176.300 -0.058 0.000 0.909 127 R CA 0.751 56.860 56.100 0.015 0.000 1.039 127 R CB 0.353 30.653 30.300 0.001 0.000 1.015 127 R HN 0.367 nan 8.270 nan 0.000 0.513 128 V N -0.865 118.972 119.914 -0.127 0.000 2.911 128 V HA 0.375 4.495 4.120 -0.000 0.000 0.237 128 V C 0.976 176.944 176.094 -0.210 0.000 1.156 128 V CA 0.904 63.038 62.300 -0.276 0.000 1.180 128 V CB 0.776 32.209 31.823 -0.649 0.000 0.932 128 V HN 0.552 nan 8.190 nan 0.000 0.483 129 G N 0.106 108.779 108.800 -0.211 0.000 2.306 129 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.262 129 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.262 129 G C -3.161 171.569 174.900 -0.285 0.000 1.263 129 G CA -0.762 44.032 45.100 -0.509 0.000 1.088 129 G HN 0.131 nan 8.290 nan 0.000 0.489 130 P HA 0.394 nan 4.420 nan 0.000 0.263 130 P C 0.022 177.353 177.300 0.052 0.000 1.195 130 P CA -0.064 63.024 63.100 -0.020 0.000 0.762 130 P CB 1.026 32.735 31.700 0.015 0.000 0.799 131 V N 3.600 123.583 119.914 0.114 0.000 2.713 131 V HA 0.281 4.401 4.120 -0.000 0.000 0.307 131 V C 0.433 176.613 176.094 0.143 0.000 1.052 131 V CA -0.299 62.099 62.300 0.162 0.000 0.967 131 V CB 1.875 33.800 31.823 0.171 0.000 1.019 131 V HN 0.390 nan 8.190 nan 0.000 0.459 132 S N 2.436 118.241 115.700 0.175 0.000 2.438 132 S HA 0.598 5.068 4.470 -0.000 0.000 0.293 132 S C -0.227 174.420 174.600 0.080 0.000 1.141 132 S CA -0.505 57.784 58.200 0.148 0.000 1.080 132 S CB 1.153 64.506 63.200 0.255 0.000 0.978 132 S HN 0.745 nan 8.310 nan 0.000 0.479 133 V N 0.352 120.276 119.914 0.017 0.000 3.113 133 V HA 1.055 5.175 4.120 -0.000 0.000 0.316 133 V C -0.439 175.622 176.094 -0.056 0.000 1.125 133 V CA -1.317 60.963 62.300 -0.033 0.000 1.026 133 V CB 1.598 33.369 31.823 -0.087 0.000 1.080 133 V HN 0.861 nan 8.190 nan 0.000 0.444 134 A N 2.968 125.750 122.820 -0.064 0.000 2.411 134 A HA 0.865 5.184 4.320 -0.000 0.000 0.285 134 A C -0.555 176.984 177.584 -0.074 0.000 1.129 134 A CA -0.562 51.429 52.037 -0.077 0.000 0.736 134 A CB 0.708 19.676 19.000 -0.053 0.000 1.186 134 A HN 1.477 nan 8.150 nan 0.000 0.445 135 I N -1.628 118.888 120.570 -0.090 0.000 3.436 135 I HA 0.713 4.883 4.170 -0.000 0.000 0.296 135 I C -0.614 175.432 176.117 -0.118 0.000 1.143 135 I CA -1.010 60.236 61.300 -0.089 0.000 1.009 135 I CB 1.632 39.580 38.000 -0.087 0.000 1.301 135 I HN 0.395 nan 8.210 nan 0.000 0.503 136 D N 1.581 121.906 120.400 -0.126 0.000 2.456 136 D HA 0.526 5.166 4.640 -0.000 0.000 0.219 136 D C 0.040 176.142 176.300 -0.330 0.000 1.126 136 D CA -0.271 53.645 54.000 -0.139 0.000 0.890 136 D CB 1.156 41.927 40.800 -0.048 0.000 1.025 136 D HN 0.692 nan 8.370 nan 0.000 0.511 137 A N 2.843 125.389 122.820 -0.457 0.000 2.708 137 A HA 0.198 4.518 4.320 -0.000 0.000 0.293 137 A C 1.578 178.960 177.584 -0.337 0.000 1.303 137 A CA -0.014 51.483 52.037 -0.899 0.000 0.949 137 A CB -0.201 18.102 19.000 -1.162 0.000 1.121 137 A HN 0.463 nan 8.150 nan 0.000 0.542 138 S N -0.166 115.439 115.700 -0.159 0.000 2.406 138 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 138 S C 0.711 175.323 174.600 0.020 0.000 1.030 138 S CA 0.009 58.184 58.200 -0.042 0.000 0.958 138 S CB -0.742 62.443 63.200 -0.026 0.000 0.811 138 S HN 0.441 nan 8.310 nan 0.000 0.489 139 L N 3.028 124.280 121.223 0.047 0.000 2.499 139 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 139 L C 1.665 178.585 176.870 0.083 0.000 1.195 139 L CA -0.219 54.681 54.840 0.099 0.000 0.882 139 L CB -0.114 42.048 42.059 0.172 0.000 1.133 139 L HN 0.214 nan 8.230 nan 0.000 0.483 140 T N -1.290 113.286 114.554 0.036 0.000 2.803 140 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 140 T C 1.827 176.130 174.700 -0.662 0.000 1.052 140 T CA 1.489 63.553 62.100 -0.060 0.000 1.136 140 T CB -0.285 68.675 68.868 0.153 0.000 0.864 140 T HN 0.819 nan 8.240 nan 0.000 0.467 141 S N 1.013 116.385 115.700 -0.547 0.000 2.442 141 S HA -0.045 4.425 4.470 -0.000 0.000 0.236 141 S C 1.646 176.017 174.600 -0.380 0.000 1.007 141 S CA 0.396 58.130 58.200 -0.777 0.000 0.965 141 S CB -0.780 62.501 63.200 0.135 0.000 0.773 141 S HN 0.534 nan 8.310 nan 0.000 0.504 142 F N 2.355 122.081 119.950 -0.374 0.000 2.094 142 F HA 0.067 4.593 4.527 -0.000 0.000 0.291 142 F C 2.627 178.408 175.800 -0.033 0.000 1.109 142 F CA 1.294 58.976 58.000 -0.530 0.000 1.221 142 F CB -0.504 38.291 39.000 -0.341 0.000 1.014 142 F HN 0.101 nan 8.300 nan 0.000 0.473 143 Q N -0.144 119.821 119.800 0.275 0.000 2.096 143 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 143 Q C 1.727 177.963 176.000 0.393 0.000 0.982 143 Q CA 2.039 58.150 55.803 0.513 0.000 0.850 143 Q CB -0.661 28.271 28.738 0.323 0.000 0.901 143 Q HN 0.650 nan 8.270 nan 0.000 0.422 144 F N -1.692 118.393 119.950 0.224 0.000 2.693 144 F HA 0.200 4.726 4.527 -0.000 0.000 0.303 144 F C 0.170 175.939 175.800 -0.052 0.000 1.143 144 F CA -1.219 56.828 58.000 0.078 0.000 1.389 144 F CB -1.190 37.849 39.000 0.064 0.000 1.060 144 F HN -0.104 nan 8.300 nan 0.000 0.535 145 Y N 2.138 122.335 120.300 -0.171 0.000 2.610 145 Y HA 0.287 4.837 4.550 -0.000 0.000 0.332 145 Y C 1.347 177.022 175.900 -0.374 0.000 1.201 145 Y CA 0.187 58.120 58.100 -0.277 0.000 1.465 145 Y CB 1.061 39.179 38.460 -0.570 0.000 1.283 145 Y HN 0.253 nan 8.280 nan 0.000 0.563 146 S N 3.211 118.323 115.700 -0.979 0.000 2.769 146 S HA 0.255 4.725 4.470 -0.000 0.000 0.258 146 S C -0.441 173.625 174.600 -0.889 0.000 1.080 146 S CA 0.055 57.804 58.200 -0.751 0.000 0.943 146 S CB 0.181 63.160 63.200 -0.369 0.000 0.893 146 S HN 0.714 nan 8.310 nan 0.000 0.490 147 K N -0.243 119.485 120.400 -1.121 0.000 2.607 147 K HA 0.610 4.929 4.320 -0.000 0.000 0.287 147 K C 0.045 176.463 176.600 -0.304 0.000 0.996 147 K CA -0.498 55.436 56.287 -0.589 0.000 0.876 147 K CB 0.841 33.181 32.500 -0.266 0.000 1.496 147 K HN 0.895 nan 8.250 nan 0.000 0.415 148 G N -0.262 108.548 108.800 0.017 0.000 2.660 148 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.247 148 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.247 148 G C -1.310 173.766 174.900 0.294 0.000 1.328 148 G CA -0.464 44.722 45.100 0.143 0.000 0.884 148 G HN 0.709 nan 8.290 nan 0.000 0.531 149 V N 1.355 121.405 119.914 0.226 0.000 2.318 149 V HA 0.449 4.569 4.120 -0.000 0.000 0.271 149 V C 0.325 176.601 176.094 0.303 0.000 1.030 149 V CA -0.408 62.025 62.300 0.221 0.000 0.844 149 V CB 0.714 32.635 31.823 0.163 0.000 1.015 149 V HN 0.855 nan 8.190 nan 0.000 0.460 150 Y N 6.286 126.700 120.300 0.190 0.000 2.480 150 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 150 Y C -0.695 175.380 175.900 0.292 0.000 1.220 150 Y CA 0.043 58.273 58.100 0.215 0.000 1.430 150 Y CB 0.476 38.987 38.460 0.085 0.000 1.311 150 Y HN 0.605 nan 8.280 nan 0.000 0.575 151 Y N 4.622 124.499 120.300 -0.704 0.000 2.409 151 Y HA 0.341 4.891 4.550 -0.000 0.000 0.321 151 Y C -2.238 173.276 175.900 -0.644 0.000 1.209 151 Y CA -2.010 55.782 58.100 -0.514 0.000 1.086 151 Y CB 1.328 39.691 38.460 -0.161 0.000 1.320 151 Y HN 0.733 nan 8.280 nan 0.000 0.440 152 D N 4.220 124.302 120.400 -0.530 0.000 2.736 152 D HA 0.274 4.914 4.640 -0.000 0.000 0.243 152 D C 0.507 176.630 176.300 -0.295 0.000 1.304 152 D CA -0.317 53.411 54.000 -0.453 0.000 0.934 152 D CB 1.379 42.058 40.800 -0.201 0.000 1.382 152 D HN 0.566 nan 8.370 nan 0.000 0.571 153 E N 1.204 121.157 120.200 -0.412 0.000 2.153 153 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 153 E C 1.233 177.813 176.600 -0.033 0.000 0.988 153 E CA 0.776 57.069 56.400 -0.179 0.000 0.811 153 E CB -0.441 29.149 29.700 -0.184 0.000 0.746 153 E HN 0.343 nan 8.360 nan 0.000 0.466 154 S N 0.023 115.703 115.700 -0.033 0.000 2.701 154 S HA 0.075 4.545 4.470 -0.000 0.000 0.220 154 S C 0.821 175.446 174.600 0.041 0.000 0.954 154 S CA -0.454 57.753 58.200 0.012 0.000 0.936 154 S CB -0.908 62.301 63.200 0.015 0.000 0.777 154 S HN 0.317 nan 8.310 nan 0.000 0.518 155 c N 2.855 121.492 118.600 0.061 0.000 2.601 155 c HA 0.422 4.991 4.570 -0.000 0.000 0.409 155 c C 0.340 174.471 174.090 0.069 0.000 1.293 155 c CA -0.666 55.718 56.329 0.090 0.000 2.101 155 c CB -0.308 42.290 42.510 0.148 0.000 2.639 155 c HN 0.626 nan 8.230 nan 0.000 0.592 156 N N 2.607 121.337 118.700 0.049 0.000 2.444 156 N HA 0.198 4.938 4.740 -0.000 0.000 0.262 156 N C 0.573 176.099 175.510 0.027 0.000 0.974 156 N CA -0.044 53.027 53.050 0.035 0.000 0.933 156 N CB 1.672 40.172 38.487 0.022 0.000 1.137 156 N HN 0.768 nan 8.380 nan 0.000 0.498 157 S N 2.036 117.754 115.700 0.031 0.000 2.595 157 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 157 S C 0.406 175.013 174.600 0.011 0.000 0.974 157 S CA 0.610 58.823 58.200 0.022 0.000 0.942 157 S CB 0.166 63.382 63.200 0.026 0.000 0.766 157 S HN 0.592 nan 8.310 nan 0.000 0.536 158 D N 0.821 121.227 120.400 0.011 0.000 2.398 158 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 158 D C 0.229 176.530 176.300 0.001 0.000 1.094 158 D CA 0.067 54.071 54.000 0.007 0.000 0.839 158 D CB 0.177 40.983 40.800 0.009 0.000 0.963 158 D HN 0.038 nan 8.370 nan 0.000 0.506 159 N N 1.071 119.769 118.700 -0.003 0.000 2.914 159 N HA 0.164 4.904 4.740 -0.000 0.000 0.304 159 N C -1.061 174.435 175.510 -0.023 0.000 1.727 159 N CA -0.194 52.849 53.050 -0.011 0.000 0.986 159 N CB 0.107 38.588 38.487 -0.009 0.000 1.297 159 N HN 0.106 nan 8.380 nan 0.000 0.490 160 L N 2.048 123.258 121.223 -0.023 0.000 2.433 160 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 160 L C 1.042 177.885 176.870 -0.046 0.000 1.128 160 L CA -0.118 54.702 54.840 -0.034 0.000 0.875 160 L CB 0.226 42.271 42.059 -0.023 0.000 1.171 160 L HN 0.423 nan 8.230 nan 0.000 0.463 161 N N -0.150 118.522 118.700 -0.046 0.000 2.200 161 N HA -0.007 4.733 4.740 -0.000 0.000 0.233 161 N C 0.064 175.586 175.510 0.019 0.000 1.236 161 N CA -0.320 52.713 53.050 -0.029 0.000 0.845 161 N CB 0.270 38.745 38.487 -0.020 0.000 1.257 161 N HN 0.498 nan 8.380 nan 0.000 0.472 162 H N 0.625 119.611 119.070 -0.141 0.000 2.505 162 H HA 0.789 5.345 4.556 -0.000 0.000 0.338 162 H C -1.162 174.072 175.328 -0.157 0.000 1.057 162 H CA -0.922 55.028 56.048 -0.162 0.000 1.202 162 H CB 1.397 30.998 29.762 -0.267 0.000 1.466 162 H HN 0.367 nan 8.280 nan 0.000 0.499 163 A N 4.791 127.315 122.820 -0.494 0.000 2.290 163 A HA 0.632 4.952 4.320 -0.000 0.000 0.310 163 A C -0.430 176.880 177.584 -0.457 0.000 1.202 163 A CA 0.057 51.890 52.037 -0.341 0.000 0.837 163 A CB 0.015 18.915 19.000 -0.167 0.000 1.139 163 A HN 0.650 nan 8.150 nan 0.000 0.509 164 V N 0.161 119.922 119.914 -0.256 0.000 3.084 164 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 164 V C -0.992 175.062 176.094 -0.067 0.000 1.311 164 V CA -0.973 61.212 62.300 -0.192 0.000 1.062 164 V CB 1.496 33.236 31.823 -0.139 0.000 1.113 164 V HN 0.909 nan 8.190 nan 0.000 0.468 165 L N 1.538 122.750 121.223 -0.018 0.000 2.372 165 L HA 0.897 5.237 4.340 -0.000 0.000 0.274 165 L C 0.240 177.173 176.870 0.105 0.000 0.988 165 L CA -0.329 54.541 54.840 0.050 0.000 0.833 165 L CB 1.110 43.206 42.059 0.062 0.000 1.236 165 L HN 1.149 nan 8.230 nan 0.000 0.410 166 A N 4.477 127.369 122.820 0.120 0.000 2.396 166 A HA 0.401 4.721 4.320 -0.000 0.000 0.279 166 A C 0.730 178.471 177.584 0.261 0.000 1.165 166 A CA -0.205 51.954 52.037 0.203 0.000 0.824 166 A CB 0.542 19.648 19.000 0.177 0.000 1.100 166 A HN 0.684 nan 8.150 nan 0.000 0.516 167 V N 2.708 122.804 119.914 0.304 0.000 3.506 167 V HA 0.351 4.471 4.120 -0.000 0.000 0.263 167 V C 1.414 177.700 176.094 0.321 0.000 1.203 167 V CA 1.713 64.203 62.300 0.317 0.000 1.133 167 V CB -0.473 31.547 31.823 0.329 0.000 0.802 167 V HN 1.258 nan 8.190 nan 0.000 0.459 168 G N -1.011 107.961 108.800 0.287 0.000 2.441 168 G HA2 0.435 4.394 3.960 -0.000 0.000 0.225 168 G HA3 0.435 4.394 3.960 -0.000 0.000 0.225 168 G C -1.490 173.520 174.900 0.183 0.000 1.200 168 G CA 0.174 45.318 45.100 0.072 0.000 0.947 168 G HN 0.330 nan 8.290 nan 0.000 0.484 169 Y N -2.670 117.592 120.300 -0.064 0.000 2.851 169 Y HA 0.746 5.296 4.550 -0.000 0.000 0.359 169 Y C 0.145 175.777 175.900 -0.448 0.000 1.231 169 Y CA -0.302 57.614 58.100 -0.307 0.000 1.106 169 Y CB 0.583 38.757 38.460 -0.477 0.000 1.409 169 Y HN 2.297 nan 8.280 nan 0.000 0.454 170 G N 0.211 108.793 108.800 -0.364 0.000 2.351 170 G HA2 0.427 4.387 3.960 -0.000 0.000 0.279 170 G HA3 0.427 4.387 3.960 -0.000 0.000 0.279 170 G C -2.172 172.426 174.900 -0.503 0.000 1.297 170 G CA -0.385 44.508 45.100 -0.344 0.000 0.886 170 G HN 0.738 nan 8.290 nan 0.000 0.493 171 I N -0.339 120.100 120.570 -0.218 0.000 3.237 171 I HA 0.717 4.887 4.170 -0.000 0.000 0.308 171 I C 0.775 176.997 176.117 0.176 0.000 1.093 171 I CA -0.518 60.754 61.300 -0.046 0.000 1.001 171 I CB 1.391 39.373 38.000 -0.030 0.000 1.245 171 I HN 0.831 nan 8.210 nan 0.000 0.485 172 Q N 1.410 121.313 119.800 0.172 0.000 1.915 172 Q HA 0.319 4.659 4.340 -0.000 0.000 0.153 172 Q C -0.445 175.596 176.000 0.068 0.000 0.480 172 Q CA 0.490 56.377 55.803 0.140 0.000 0.723 172 Q CB 0.704 29.517 28.738 0.125 0.000 0.940 172 Q HN 0.468 nan 8.270 nan 0.000 0.357 173 K N 0.206 120.640 120.400 0.056 0.000 3.163 173 K HA 0.489 4.809 4.320 -0.000 0.000 0.186 173 K C -0.642 175.976 176.600 0.031 0.000 1.111 173 K CA 0.337 56.645 56.287 0.035 0.000 0.918 173 K CB 1.091 33.609 32.500 0.030 0.000 1.059 173 K HN 0.650 nan 8.250 nan 0.000 0.558 174 G N 1.216 110.032 108.800 0.026 0.000 2.143 174 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 174 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 174 G C -0.565 174.346 174.900 0.017 0.000 0.981 174 G CA -0.271 44.837 45.100 0.014 0.000 0.665 174 G HN 0.522 nan 8.290 nan 0.000 0.528 175 N N 0.131 118.855 118.700 0.040 0.000 2.372 175 N HA 0.526 5.266 4.740 -0.000 0.000 0.285 175 N C -0.196 175.349 175.510 0.059 0.000 1.008 175 N CA -0.792 52.288 53.050 0.050 0.000 0.880 175 N CB 1.383 39.919 38.487 0.082 0.000 1.239 175 N HN 0.238 nan 8.380 nan 0.000 0.484 176 K N 1.994 122.384 120.400 -0.016 0.000 2.154 176 K HA 0.322 4.642 4.320 -0.000 0.000 0.264 176 K C -0.407 176.167 176.600 -0.043 0.000 1.008 176 K CA -0.549 55.666 56.287 -0.120 0.000 0.937 176 K CB 0.613 32.990 32.500 -0.204 0.000 1.002 176 K HN 0.672 nan 8.250 nan 0.000 0.469 177 H N -0.772 118.192 119.070 -0.177 0.000 3.064 177 H HA 0.238 4.794 4.556 -0.000 0.000 0.352 177 H C -1.739 173.501 175.328 -0.146 0.000 1.260 177 H CA -1.075 54.920 56.048 -0.089 0.000 1.160 177 H CB 0.572 30.356 29.762 0.037 0.000 1.879 177 H HN 0.602 nan 8.280 nan 0.000 0.544 178 W N 2.548 124.015 121.300 0.279 0.000 2.329 178 W HA 0.482 5.142 4.660 -0.000 0.000 0.312 178 W C 0.080 176.779 176.519 0.300 0.000 1.054 178 W CA -0.860 56.630 57.345 0.243 0.000 1.245 178 W CB 1.204 30.771 29.460 0.177 0.000 1.255 178 W HN 0.338 nan 8.180 nan 0.000 0.436 179 I N 6.289 127.176 120.570 0.529 0.000 2.406 179 I HA 0.062 4.232 4.170 -0.000 0.000 0.293 179 I C 0.006 176.349 176.117 0.377 0.000 1.101 179 I CA -0.106 61.433 61.300 0.398 0.000 1.334 179 I CB -0.174 38.002 38.000 0.293 0.000 1.421 179 I HN 0.162 nan 8.210 nan 0.000 0.513 180 I N 6.829 127.599 120.570 0.333 0.000 2.412 180 I HA 0.316 4.486 4.170 -0.000 0.000 0.296 180 I C 0.110 176.374 176.117 0.245 0.000 0.987 180 I CA -0.673 60.785 61.300 0.262 0.000 1.180 180 I CB 1.651 39.769 38.000 0.196 0.000 1.340 180 I HN 0.563 nan 8.210 nan 0.000 0.455 181 K N 5.064 125.526 120.400 0.104 0.000 2.265 181 K HA 0.313 4.633 4.320 -0.000 0.000 0.267 181 K C -0.650 175.833 176.600 -0.196 0.000 0.994 181 K CA -0.458 55.707 56.287 -0.203 0.000 0.860 181 K CB 1.202 33.615 32.500 -0.145 0.000 1.099 181 K HN 0.546 nan 8.250 nan 0.000 0.448 182 N N 0.825 119.379 118.700 -0.244 0.000 2.485 182 N HA 0.189 4.929 4.740 -0.000 0.000 0.280 182 N C -0.227 175.064 175.510 -0.364 0.000 1.205 182 N CA -0.508 52.340 53.050 -0.336 0.000 0.959 182 N CB 1.649 39.837 38.487 -0.497 0.000 1.206 182 N HN 0.563 nan 8.380 nan 0.000 0.545 183 S N -0.423 114.982 115.700 -0.492 0.000 2.574 183 S HA 0.200 4.670 4.470 -0.000 0.000 0.242 183 S C 0.034 174.445 174.600 -0.315 0.000 0.982 183 S CA -0.580 57.329 58.200 -0.485 0.000 0.977 183 S CB -0.332 62.428 63.200 -0.734 0.000 0.814 183 S HN 0.524 nan 8.310 nan 0.000 0.464 184 W N 3.032 124.166 121.300 -0.276 0.000 3.314 184 W HA 0.572 5.232 4.660 -0.000 0.000 0.419 184 W C 1.178 177.643 176.519 -0.090 0.000 1.021 184 W CA -0.410 56.791 57.345 -0.238 0.000 1.935 184 W CB -1.186 28.039 29.460 -0.392 0.000 1.008 184 W HN 0.599 nan 8.180 nan 0.000 0.803 185 G N 1.557 110.409 108.800 0.085 0.000 2.758 185 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 185 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 185 G C 0.468 175.454 174.900 0.142 0.000 1.389 185 G CA -0.302 44.855 45.100 0.094 0.000 0.845 185 G HN 0.407 nan 8.290 nan 0.000 0.572 186 E N -0.302 119.967 120.200 0.115 0.000 2.320 186 E HA 0.155 4.505 4.350 -0.000 0.000 0.189 186 E C 1.057 177.740 176.600 0.138 0.000 1.100 186 E CA 0.401 56.878 56.400 0.128 0.000 1.009 186 E CB 0.080 29.845 29.700 0.108 0.000 1.145 186 E HN 0.389 nan 8.360 nan 0.000 0.454 187 N N -0.167 118.636 118.700 0.171 0.000 2.273 187 N HA 0.059 4.798 4.740 -0.000 0.000 0.192 187 N C -0.811 174.816 175.510 0.195 0.000 1.132 187 N CA -0.340 52.799 53.050 0.147 0.000 0.887 187 N CB 0.307 38.871 38.487 0.128 0.000 1.048 187 N HN 0.361 nan 8.380 nan 0.000 0.490 188 W N 1.323 122.679 121.300 0.094 0.000 2.313 188 W HA 0.512 5.171 4.660 -0.000 0.000 0.328 188 W C 1.147 177.734 176.519 0.114 0.000 1.197 188 W CA 0.875 58.296 57.345 0.126 0.000 1.235 188 W CB 0.361 29.961 29.460 0.232 0.000 1.158 188 W HN 0.263 nan 8.180 nan 0.000 0.578 189 G N 3.420 111.665 108.800 -0.925 0.000 2.582 189 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.300 189 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.300 189 G C -0.048 174.726 174.900 -0.210 0.000 1.300 189 G CA 0.332 45.008 45.100 -0.707 0.000 0.959 189 G HN 0.883 nan 8.290 nan 0.000 0.548 190 N N 1.629 120.322 118.700 -0.011 0.000 2.663 190 N HA 0.201 4.941 4.740 -0.000 0.000 0.250 190 N C 0.589 176.190 175.510 0.151 0.000 1.129 190 N CA 0.157 53.237 53.050 0.049 0.000 0.995 190 N CB -0.264 38.286 38.487 0.105 0.000 1.324 190 N HN 0.537 nan 8.380 nan 0.000 0.512 191 K N 2.042 122.512 120.400 0.117 0.000 3.035 191 K HA -0.203 4.117 4.320 -0.000 0.000 0.262 191 K C 0.887 177.633 176.600 0.242 0.000 1.024 191 K CA 1.024 57.417 56.287 0.176 0.000 0.748 191 K CB -1.878 30.730 32.500 0.180 0.000 1.247 191 K HN 0.878 nan 8.250 nan 0.000 0.482 192 G N -2.070 106.856 108.800 0.209 0.000 2.254 192 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.225 192 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.225 192 G C -0.013 174.928 174.900 0.068 0.000 1.003 192 G CA 0.208 45.398 45.100 0.149 0.000 0.622 192 G HN 0.238 nan 8.290 nan 0.000 0.507 193 Y N 0.256 120.651 120.300 0.158 0.000 2.453 193 Y HA 0.807 5.357 4.550 -0.000 0.000 0.326 193 Y C 0.601 176.537 175.900 0.060 0.000 1.186 193 Y CA -0.714 57.464 58.100 0.129 0.000 1.200 193 Y CB 1.492 40.009 38.460 0.095 0.000 1.247 193 Y HN 0.320 nan 8.280 nan 0.000 0.482 194 I N 1.779 122.426 120.570 0.128 0.000 2.722 194 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 194 I C -2.053 173.989 176.117 -0.126 0.000 1.161 194 I CA -1.042 60.080 61.300 -0.296 0.000 1.032 194 I CB 1.508 39.178 38.000 -0.550 0.000 1.244 194 I HN 0.382 nan 8.210 nan 0.000 0.421 195 L N 7.498 128.594 121.223 -0.211 0.000 2.265 195 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 195 L C -0.242 176.680 176.870 0.086 0.000 1.033 195 L CA 0.133 54.974 54.840 0.001 0.000 0.814 195 L CB 1.198 43.206 42.059 -0.086 0.000 1.203 195 L HN 0.595 nan 8.230 nan 0.000 0.423 196 M N 2.228 121.984 119.600 0.259 0.000 2.478 196 M HA 0.583 5.063 4.480 -0.000 0.000 0.327 196 M C 0.335 176.863 176.300 0.380 0.000 1.187 196 M CA -0.772 54.747 55.300 0.365 0.000 1.022 196 M CB 1.675 34.513 32.600 0.397 0.000 1.629 196 M HN 0.639 nan 8.290 nan 0.000 0.461 197 A N 2.380 125.384 122.820 0.307 0.000 2.492 197 A HA 0.270 4.589 4.320 -0.000 0.000 0.254 197 A C -0.160 177.566 177.584 0.236 0.000 1.091 197 A CA 0.106 52.246 52.037 0.171 0.000 0.768 197 A CB 0.005 18.983 19.000 -0.038 0.000 1.028 197 A HN 0.872 nan 8.150 nan 0.000 0.498 198 R N 2.593 123.139 120.500 0.078 0.000 2.387 198 R HA 0.424 4.764 4.340 -0.000 0.000 0.314 198 R C -0.222 176.052 176.300 -0.043 0.000 0.958 198 R CA -0.323 55.767 56.100 -0.018 0.000 0.846 198 R CB 0.337 30.194 30.300 -0.737 0.000 1.147 198 R HN 0.823 nan 8.270 nan 0.000 0.447 199 N N 2.111 120.849 118.700 0.063 0.000 2.952 199 N HA -0.127 4.613 4.740 -0.000 0.000 0.245 199 N C -1.412 174.076 175.510 -0.036 0.000 1.029 199 N CA 0.982 54.033 53.050 0.001 0.000 0.870 199 N CB -0.560 37.888 38.487 -0.066 0.000 1.121 199 N HN 0.708 nan 8.380 nan 0.000 0.559 200 K N 0.756 121.117 120.400 -0.065 0.000 2.778 200 K HA 0.285 4.605 4.320 -0.000 0.000 0.238 200 K C 0.205 176.759 176.600 -0.077 0.000 1.233 200 K CA -0.310 55.880 56.287 -0.163 0.000 1.195 200 K CB -0.327 31.896 32.500 -0.461 0.000 1.743 200 K HN 0.258 nan 8.250 nan 0.000 0.418 201 N N 2.242 120.933 118.700 -0.014 0.000 2.714 201 N HA -0.268 4.472 4.740 -0.000 0.000 0.250 201 N C -0.831 174.701 175.510 0.036 0.000 1.117 201 N CA 0.672 53.733 53.050 0.018 0.000 0.719 201 N CB -0.793 37.708 38.487 0.024 0.000 1.081 201 N HN 0.686 nan 8.380 nan 0.000 0.557 202 N N -1.839 116.893 118.700 0.053 0.000 2.725 202 N HA -0.193 4.547 4.740 -0.000 0.000 0.256 202 N C -0.361 175.185 175.510 0.060 0.000 1.087 202 N CA 0.959 54.044 53.050 0.059 0.000 0.690 202 N CB -1.165 37.345 38.487 0.038 0.000 0.891 202 N HN 0.586 nan 8.380 nan 0.000 0.553 203 A N 1.106 123.973 122.820 0.078 0.000 2.477 203 A HA 0.435 4.755 4.320 -0.000 0.000 0.246 203 A C 1.801 179.458 177.584 0.122 0.000 1.078 203 A CA 0.476 52.581 52.037 0.113 0.000 0.770 203 A CB 0.004 19.084 19.000 0.132 0.000 1.011 203 A HN 1.480 nan 8.150 nan 0.000 0.494 204 c N 0.563 119.237 118.600 0.123 0.000 4.378 204 c HA -0.155 4.415 4.570 -0.000 0.000 0.279 204 c C 1.508 175.620 174.090 0.036 0.000 1.481 204 c CA 1.017 57.402 56.329 0.094 0.000 1.849 204 c CB -2.127 40.470 42.510 0.145 0.000 1.542 204 c HN 2.875 nan 8.230 nan 0.000 0.743 205 G N -0.247 108.571 108.800 0.029 0.000 2.353 205 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.294 205 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.294 205 G C 0.294 175.172 174.900 -0.036 0.000 1.077 205 G CA 0.416 45.515 45.100 -0.001 0.000 1.098 205 G HN 1.107 nan 8.290 nan 0.000 0.511 206 I N 0.149 120.683 120.570 -0.061 0.000 2.252 206 I HA 0.192 4.362 4.170 -0.000 0.000 0.245 206 I C 2.410 178.415 176.117 -0.188 0.000 1.102 206 I CA 2.618 63.823 61.300 -0.158 0.000 1.385 206 I CB 0.043 37.873 38.000 -0.284 0.000 1.064 206 I HN 0.652 nan 8.210 nan 0.000 0.414 207 A N -0.372 122.363 122.820 -0.141 0.000 2.379 207 A HA 0.184 4.504 4.320 -0.000 0.000 0.236 207 A C 1.366 178.920 177.584 -0.049 0.000 1.272 207 A CA 0.045 52.018 52.037 -0.108 0.000 0.886 207 A CB -0.756 18.197 19.000 -0.077 0.000 0.962 207 A HN 0.434 nan 8.150 nan 0.000 0.504 208 N N -0.674 118.003 118.700 -0.039 0.000 2.412 208 N HA 0.120 4.859 4.740 -0.000 0.000 0.184 208 N C -0.044 175.460 175.510 -0.009 0.000 1.101 208 N CA 0.559 53.599 53.050 -0.017 0.000 0.881 208 N CB 0.499 38.980 38.487 -0.010 0.000 0.969 208 N HN 0.356 nan 8.380 nan 0.000 0.459 209 L N -0.341 120.873 121.223 -0.014 0.000 2.685 209 L HA 0.490 4.830 4.340 -0.000 0.000 0.297 209 L C -0.871 176.003 176.870 0.007 0.000 1.367 209 L CA -0.318 54.525 54.840 0.004 0.000 0.703 209 L CB 0.086 42.157 42.059 0.021 0.000 1.039 209 L HN -0.115 nan 8.230 nan 0.000 0.529 210 A N 0.409 123.231 122.820 0.004 0.000 2.282 210 A HA 0.968 5.288 4.320 -0.000 0.000 0.319 210 A C -0.026 177.590 177.584 0.053 0.000 1.121 210 A CA 0.411 52.465 52.037 0.028 0.000 0.836 210 A CB 1.004 20.013 19.000 0.014 0.000 1.146 210 A HN 0.764 nan 8.150 nan 0.000 0.494 211 S N -0.822 114.937 115.700 0.099 0.000 2.627 211 S HA 0.758 5.228 4.470 -0.000 0.000 0.268 211 S C -0.976 173.710 174.600 0.143 0.000 1.130 211 S CA -0.568 57.661 58.200 0.049 0.000 0.819 211 S CB 0.627 63.875 63.200 0.080 0.000 1.100 211 S HN 1.904 nan 8.310 nan 0.000 0.465 212 F N -1.643 118.321 119.950 0.023 0.000 2.631 212 F HA 0.956 5.482 4.527 -0.000 0.000 0.308 212 F C -3.304 172.297 175.800 -0.332 0.000 1.097 212 F CA -2.157 55.754 58.000 -0.149 0.000 0.952 212 F CB 1.221 40.180 39.000 -0.068 0.000 1.307 212 F HN 0.544 nan 8.300 nan 0.000 0.450 213 P HA 0.401 nan 4.420 nan 0.000 0.283 213 P C -1.695 175.626 177.300 0.035 0.000 1.271 213 P CA -0.582 62.286 63.100 -0.387 0.000 0.841 213 P CB 2.383 33.588 31.700 -0.825 0.000 1.122 214 K N 1.201 121.623 120.400 0.037 0.000 2.164 214 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 214 K C 0.074 176.686 176.600 0.020 0.000 0.951 214 K CA -0.653 55.681 56.287 0.079 0.000 0.844 214 K CB 1.824 34.368 32.500 0.074 0.000 1.099 214 K HN 0.488 nan 8.250 nan 0.000 0.435 215 M N 0.000 119.607 119.600 0.012 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 215 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411