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 1n8j_1_T DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 L N 2.204 123.474 121.223 0.079 0.000 2.640 2 L HA 0.464 4.804 4.340 0.000 0.000 0.230 2 L C 0.697 177.616 176.870 0.081 0.000 1.123 2 L CA -0.172 54.704 54.840 0.059 0.000 0.900 2 L CB 0.181 42.284 42.059 0.073 0.000 1.146 2 L HN 0.645 nan 8.230 nan 0.000 0.484 3 I N 1.187 121.812 120.570 0.092 0.000 2.880 3 I HA -0.176 3.994 4.170 0.000 0.000 0.296 3 I C 1.460 177.611 176.117 0.056 0.000 1.220 3 I CA 0.803 62.157 61.300 0.090 0.000 1.435 3 I CB -0.214 37.827 38.000 0.070 0.000 1.339 3 I HN 0.382 nan 8.210 nan 0.000 0.583 4 N N 2.519 121.255 118.700 0.060 0.000 2.753 4 N HA -0.214 4.526 4.740 0.000 0.000 0.251 4 N C -0.430 175.085 175.510 0.009 0.000 1.097 4 N CA 0.831 53.901 53.050 0.034 0.000 0.786 4 N CB -0.651 37.851 38.487 0.026 0.000 1.137 4 N HN 0.902 nan 8.380 nan 0.000 0.566 5 T N -2.138 112.417 114.554 0.001 0.000 2.950 5 T HA 0.463 4.813 4.350 0.000 0.000 0.288 5 T C -0.114 174.551 174.700 -0.059 0.000 1.035 5 T CA -0.874 61.203 62.100 -0.037 0.000 1.028 5 T CB 2.580 71.411 68.868 -0.061 0.000 1.109 5 T HN 0.281 nan 8.240 nan 0.000 0.514 6 K N 1.431 121.783 120.400 -0.080 0.000 2.218 6 K HA 0.444 4.764 4.320 0.000 0.000 0.276 6 K C 0.411 176.917 176.600 -0.158 0.000 1.022 6 K CA -1.005 55.227 56.287 -0.091 0.000 0.946 6 K CB 0.348 32.803 32.500 -0.074 0.000 1.000 6 K HN 0.732 nan 8.250 nan 0.000 0.468 7 I N 0.843 121.317 120.570 -0.160 0.000 2.588 7 I HA 0.160 4.330 4.170 0.000 0.000 0.283 7 I C -0.414 175.587 176.117 -0.192 0.000 1.119 7 I CA -0.522 60.606 61.300 -0.287 0.000 1.419 7 I CB 0.713 38.594 38.000 -0.197 0.000 1.394 7 I HN 0.435 nan 8.210 nan 0.000 0.562 8 K N 6.342 126.587 120.400 -0.259 0.000 2.202 8 K HA 0.361 4.681 4.320 0.000 0.000 0.264 8 K C -2.167 174.440 176.600 0.011 0.000 1.010 8 K CA -1.411 54.798 56.287 -0.129 0.000 0.940 8 K CB 0.032 32.436 32.500 -0.160 0.000 0.983 8 K HN 0.541 nan 8.250 nan 0.000 0.475 9 P HA 0.012 nan 4.420 nan 0.000 0.270 9 P C -0.885 176.484 177.300 0.115 0.000 1.223 9 P CA 0.161 63.259 63.100 -0.004 0.000 0.785 9 P CB 0.213 31.878 31.700 -0.057 0.000 0.923 10 F N -2.145 117.787 119.950 -0.031 0.000 2.719 10 F HA 0.669 5.196 4.527 0.000 0.000 0.309 10 F C -1.473 174.325 175.800 -0.003 0.000 1.138 10 F CA -1.235 56.759 58.000 -0.011 0.000 0.943 10 F CB 1.839 40.846 39.000 0.012 0.000 1.304 10 F HN 0.237 nan 8.300 nan 0.000 0.445 11 K N 2.596 123.071 120.400 0.126 0.000 2.668 11 K HA 0.562 4.882 4.320 0.000 0.000 0.246 11 K C -2.010 174.670 176.600 0.133 0.000 0.976 11 K CA -0.437 55.866 56.287 0.027 0.000 0.902 11 K CB 1.035 33.514 32.500 -0.034 0.000 1.172 11 K HN 0.883 nan 8.250 nan 0.000 0.452 12 N N 1.208 120.018 118.700 0.183 0.000 2.577 12 N HA 0.360 5.100 4.740 0.000 0.000 0.285 12 N C -1.484 174.035 175.510 0.015 0.000 1.309 12 N CA -0.827 52.293 53.050 0.116 0.000 0.798 12 N CB 1.367 39.964 38.487 0.184 0.000 1.463 12 N HN 0.359 nan 8.380 nan 0.000 0.518 13 Q N 0.317 120.057 119.800 -0.101 0.000 2.245 13 Q HA 0.813 5.153 4.340 0.000 0.000 0.256 13 Q C -1.017 174.927 176.000 -0.093 0.000 0.942 13 Q CA -0.693 54.941 55.803 -0.281 0.000 0.896 13 Q CB 1.988 30.184 28.738 -0.904 0.000 1.272 13 Q HN 0.700 nan 8.270 nan 0.000 0.442 14 A N 1.703 124.535 122.820 0.019 0.000 2.587 14 A HA 0.713 5.033 4.320 0.000 0.000 0.293 14 A C -1.815 175.988 177.584 0.365 0.000 1.087 14 A CA -0.660 51.504 52.037 0.213 0.000 0.692 14 A CB 1.320 20.435 19.000 0.192 0.000 1.291 14 A HN 0.570 nan 8.150 nan 0.000 0.407 15 F N 1.321 121.433 119.950 0.270 0.000 2.411 15 F HA 0.700 5.227 4.527 0.000 0.000 0.352 15 F C -0.008 175.815 175.800 0.038 0.000 1.123 15 F CA -0.290 57.874 58.000 0.273 0.000 1.044 15 F CB 1.151 40.335 39.000 0.306 0.000 1.135 15 F HN 0.503 nan 8.300 nan 0.000 0.461 16 K N 5.970 125.948 120.400 -0.702 0.000 2.668 16 K HA 0.251 4.572 4.320 0.000 0.000 0.246 16 K C -0.972 175.180 176.600 -0.748 0.000 0.976 16 K CA -0.527 55.373 56.287 -0.645 0.000 0.902 16 K CB 0.452 32.792 32.500 -0.267 0.000 1.172 16 K HN 0.810 nan 8.250 nan 0.000 0.452 17 N N 2.889 121.076 118.700 -0.854 0.000 2.641 17 N HA -0.173 4.567 4.740 0.000 0.000 0.267 17 N C 0.213 175.434 175.510 -0.482 0.000 1.087 17 N CA 1.427 54.162 53.050 -0.526 0.000 0.731 17 N CB -1.106 37.208 38.487 -0.288 0.000 0.886 17 N HN 1.118 nan 8.380 nan 0.000 0.547 18 G N 0.378 108.821 108.800 -0.596 0.000 2.323 18 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 18 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 18 G C -0.155 174.617 174.900 -0.213 0.000 1.040 18 G CA 1.158 46.166 45.100 -0.153 0.000 0.942 18 G HN 0.998 nan 8.290 nan 0.000 0.506 19 E N -1.432 118.522 120.200 -0.409 0.000 2.400 19 E HA 0.558 4.908 4.350 0.000 0.000 0.285 19 E C -1.294 175.239 176.600 -0.111 0.000 1.005 19 E CA -1.336 54.911 56.400 -0.254 0.000 0.816 19 E CB 0.799 30.405 29.700 -0.157 0.000 1.220 19 E HN 0.008 nan 8.360 nan 0.000 0.426 20 F N 2.218 122.231 119.950 0.106 0.000 2.394 20 F HA 0.598 5.125 4.527 0.000 0.000 0.340 20 F C 0.613 176.437 175.800 0.040 0.000 1.105 20 F CA -0.914 57.160 58.000 0.123 0.000 1.124 20 F CB 0.955 40.065 39.000 0.183 0.000 1.145 20 F HN 0.493 nan 8.300 nan 0.000 0.505 21 I N -1.387 119.316 120.570 0.223 0.000 3.279 21 I HA 0.603 4.774 4.170 0.000 0.000 0.315 21 I C -1.334 174.815 176.117 0.052 0.000 1.187 21 I CA -1.119 60.245 61.300 0.106 0.000 0.953 21 I CB 2.519 40.564 38.000 0.076 0.000 1.279 21 I HN 0.483 nan 8.210 nan 0.000 0.465 22 E N 2.033 122.254 120.200 0.034 0.000 2.145 22 E HA 0.601 4.951 4.350 0.000 0.000 0.270 22 E C -1.733 174.889 176.600 0.037 0.000 0.906 22 E CA -0.711 55.696 56.400 0.011 0.000 0.761 22 E CB 2.083 31.777 29.700 -0.010 0.000 1.116 22 E HN 0.538 nan 8.360 nan 0.000 0.408 23 V N 3.971 123.927 119.914 0.070 0.000 2.513 23 V HA 0.494 4.614 4.120 0.000 0.000 0.299 23 V C 0.364 176.428 176.094 -0.049 0.000 1.035 23 V CA -0.408 61.949 62.300 0.096 0.000 0.889 23 V CB 1.493 33.457 31.823 0.235 0.000 0.988 23 V HN 0.924 nan 8.190 nan 0.000 0.440 24 T N -0.318 114.069 114.554 -0.278 0.000 2.716 24 T HA 0.381 4.731 4.350 0.000 0.000 0.286 24 T C 0.858 175.011 174.700 -0.911 0.000 1.052 24 T CA -0.114 61.515 62.100 -0.785 0.000 1.024 24 T CB 1.795 70.415 68.868 -0.413 0.000 1.349 24 T HN 0.633 nan 8.240 nan 0.000 0.525 25 E N 0.762 120.414 120.200 -0.913 0.000 2.153 25 E HA -0.172 4.178 4.350 0.000 0.000 0.194 25 E C 1.450 177.964 176.600 -0.143 0.000 0.988 25 E CA 1.129 57.306 56.400 -0.371 0.000 0.811 25 E CB -0.460 29.111 29.700 -0.215 0.000 0.746 25 E HN 0.534 nan 8.360 nan 0.000 0.466 26 K N 1.322 121.625 120.400 -0.162 0.000 2.113 26 K HA -0.147 4.173 4.320 0.000 0.000 0.208 26 K C 1.698 178.288 176.600 -0.016 0.000 1.047 26 K CA 1.786 58.030 56.287 -0.073 0.000 0.928 26 K CB -0.281 32.175 32.500 -0.075 0.000 0.716 26 K HN 0.248 nan 8.250 nan 0.000 0.446 27 D N -0.813 119.583 120.400 -0.007 0.000 2.312 27 D HA -0.075 4.565 4.640 0.000 0.000 0.211 27 D C 1.561 177.953 176.300 0.154 0.000 0.964 27 D CA 1.520 55.569 54.000 0.082 0.000 0.877 27 D CB -0.170 40.704 40.800 0.123 0.000 0.924 27 D HN 0.444 nan 8.370 nan 0.000 0.515 28 T N -2.047 112.597 114.554 0.149 0.000 3.054 28 T HA 0.031 4.381 4.350 0.000 0.000 0.259 28 T C 0.852 175.628 174.700 0.127 0.000 1.092 28 T CA -0.172 62.053 62.100 0.209 0.000 1.121 28 T CB 0.013 69.062 68.868 0.302 0.000 0.912 28 T HN -0.049 nan 8.240 nan 0.000 0.489 29 E N 1.227 121.471 120.200 0.073 0.000 2.415 29 E HA 0.379 4.729 4.350 0.000 0.000 0.260 29 E C 1.208 177.825 176.600 0.029 0.000 1.016 29 E CA 0.718 57.136 56.400 0.031 0.000 0.924 29 E CB 0.048 29.753 29.700 0.009 0.000 0.961 29 E HN 0.570 nan 8.360 nan 0.000 0.459 30 G N 3.675 112.477 108.800 0.004 0.000 2.195 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 30 G C 0.243 175.165 174.900 0.037 0.000 0.984 30 G CA -0.053 45.054 45.100 0.012 0.000 0.633 30 G HN 0.479 nan 8.290 nan 0.000 0.525 31 R N -1.422 119.109 120.500 0.051 0.000 2.888 31 R HA 0.551 4.891 4.340 0.000 0.000 0.266 31 R C -0.995 175.366 176.300 0.102 0.000 1.020 31 R CA -0.925 55.248 56.100 0.122 0.000 0.963 31 R CB 1.043 31.436 30.300 0.154 0.000 1.197 31 R HN 0.085 nan 8.270 nan 0.000 0.481 32 W N 0.742 122.099 121.300 0.095 0.000 2.316 32 W HA 0.288 4.949 4.660 0.000 0.000 0.311 32 W C -0.017 176.585 176.519 0.139 0.000 1.217 32 W CA 0.351 57.764 57.345 0.114 0.000 1.199 32 W CB 1.348 30.857 29.460 0.083 0.000 1.202 32 W HN 0.342 nan 8.180 nan 0.000 0.528 33 S N 1.284 117.206 115.700 0.370 0.000 2.599 33 S HA 0.758 5.228 4.470 0.000 0.000 0.294 33 S C -1.170 173.623 174.600 0.322 0.000 1.094 33 S CA -0.933 57.465 58.200 0.330 0.000 0.931 33 S CB 1.957 65.390 63.200 0.388 0.000 1.093 33 S HN 0.127 nan 8.310 nan 0.000 0.488 34 V N 2.308 122.322 119.914 0.167 0.000 2.482 34 V HA 0.454 4.574 4.120 0.000 0.000 0.295 34 V C -1.634 174.486 176.094 0.043 0.000 1.026 34 V CA -0.513 61.902 62.300 0.191 0.000 0.856 34 V CB 0.952 32.838 31.823 0.105 0.000 1.001 34 V HN 0.823 nan 8.190 nan 0.000 0.424 35 F N 5.027 125.110 119.950 0.223 0.000 2.334 35 F HA 0.498 5.025 4.527 0.000 0.000 0.367 35 F C -0.219 175.687 175.800 0.177 0.000 1.115 35 F CA -0.526 57.502 58.000 0.045 0.000 1.116 35 F CB 1.116 39.963 39.000 -0.255 0.000 1.230 35 F HN 0.421 nan 8.300 nan 0.000 0.484 36 F N 5.137 125.082 119.950 -0.009 0.000 2.313 36 F HA 0.477 5.004 4.527 0.000 0.000 0.369 36 F C -0.928 174.911 175.800 0.065 0.000 1.109 36 F CA -1.135 56.905 58.000 0.066 0.000 1.132 36 F CB 0.049 39.021 39.000 -0.047 0.000 1.291 36 F HN 0.159 nan 8.300 nan 0.000 0.496 37 F N 5.764 125.681 119.950 -0.054 0.000 2.385 37 F HA 0.455 4.982 4.527 0.000 0.000 0.336 37 F C -0.463 175.350 175.800 0.022 0.000 1.100 37 F CA -0.571 57.443 58.000 0.023 0.000 1.116 37 F CB 0.917 39.919 39.000 0.003 0.000 1.166 37 F HN 0.415 nan 8.300 nan 0.000 0.511 38 Y N 1.112 121.492 120.300 0.134 0.000 2.571 38 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 38 Y C -2.723 173.255 175.900 0.129 0.000 1.076 38 Y CA -2.723 55.438 58.100 0.102 0.000 1.029 38 Y CB 0.984 39.537 38.460 0.154 0.000 1.308 38 Y HN 0.235 nan 8.280 nan 0.000 0.461 39 P HA -0.050 nan 4.420 nan 0.000 0.210 39 P C -0.354 176.900 177.300 -0.077 0.000 1.185 39 P CA 2.714 65.821 63.100 0.011 0.000 0.924 39 P CB 0.118 31.858 31.700 0.067 0.000 0.786 40 A N -2.100 120.721 122.820 0.002 0.000 2.604 40 A HA 0.445 4.765 4.320 0.000 0.000 0.295 40 A C -1.257 176.273 177.584 -0.090 0.000 1.067 40 A CA -0.605 51.391 52.037 -0.069 0.000 0.683 40 A CB 0.531 19.483 19.000 -0.080 0.000 1.281 40 A HN -0.120 nan 8.150 nan 0.000 0.407 41 D N -0.127 120.118 120.400 -0.258 0.000 2.362 41 D HA 0.428 5.068 4.640 0.000 0.000 0.238 41 D C 0.331 175.970 176.300 -1.103 0.000 1.212 41 D CA 0.680 54.048 54.000 -1.054 0.000 0.902 41 D CB -0.232 40.085 40.800 -0.805 0.000 1.180 41 D HN 0.536 nan 8.370 nan 0.000 0.445 42 F N -2.311 116.472 119.950 -1.944 0.000 3.100 42 F HA -0.280 4.247 4.527 0.000 0.000 0.283 42 F C 1.076 176.591 175.800 -0.475 0.000 0.900 42 F CA 0.662 58.147 58.000 -0.858 0.000 1.010 42 F CB -2.391 36.292 39.000 -0.528 0.000 1.029 42 F HN 0.242 nan 8.300 nan 0.000 0.637 43 T N -3.621 110.732 114.554 -0.335 0.000 2.876 43 T HA 0.689 5.039 4.350 0.000 0.000 0.277 43 T C 0.898 175.380 174.700 -0.362 0.000 0.997 43 T CA -0.271 61.498 62.100 -0.552 0.000 0.966 43 T CB 0.831 69.473 68.868 -0.376 0.000 1.312 43 T HN -0.080 nan 8.240 nan 0.000 0.598 44 F N -0.594 119.460 119.950 0.173 0.000 2.148 44 F HA 0.210 4.737 4.527 0.000 0.000 0.285 44 F C 2.705 178.603 175.800 0.163 0.000 1.092 44 F CA 0.043 58.139 58.000 0.160 0.000 1.218 44 F CB -1.440 37.629 39.000 0.115 0.000 1.059 44 F HN 0.253 nan 8.300 nan 0.000 0.490 45 V N -0.166 119.946 119.914 0.330 0.000 2.307 45 V HA -0.224 3.896 4.120 0.000 0.000 0.245 45 V C 2.389 178.615 176.094 0.220 0.000 1.045 45 V CA 2.103 64.549 62.300 0.243 0.000 1.024 45 V CB -0.977 30.974 31.823 0.215 0.000 0.651 45 V HN 0.337 nan 8.190 nan 0.000 0.449 46 S N 0.131 115.976 115.700 0.243 0.000 2.380 46 S HA -0.181 4.289 4.470 0.000 0.000 0.229 46 S C -0.106 174.609 174.600 0.191 0.000 1.043 46 S CA 2.255 60.611 58.200 0.259 0.000 1.038 46 S CB -1.411 62.014 63.200 0.377 0.000 0.872 46 S HN 0.501 nan 8.310 nan 0.000 0.456 47 P HA -0.138 nan 4.420 nan 0.000 0.213 47 P C 2.121 179.414 177.300 -0.011 0.000 1.170 47 P CA 2.025 65.145 63.100 0.033 0.000 0.898 47 P CB -0.501 31.274 31.700 0.125 0.000 0.787 48 T N -2.223 112.368 114.554 0.062 0.000 2.737 48 T HA -0.220 4.130 4.350 0.000 0.000 0.269 48 T C 1.670 176.402 174.700 0.053 0.000 1.040 48 T CA 1.500 63.629 62.100 0.049 0.000 1.142 48 T CB -1.015 67.902 68.868 0.081 0.000 0.861 48 T HN 0.210 nan 8.240 nan 0.000 0.456 49 E N 1.007 121.275 120.200 0.114 0.000 2.047 49 E HA 0.026 4.376 4.350 0.000 0.000 0.191 49 E C 2.344 178.962 176.600 0.030 0.000 0.987 49 E CA 1.208 57.717 56.400 0.181 0.000 0.799 49 E CB -0.312 29.634 29.700 0.409 0.000 0.752 49 E HN 0.502 nan 8.360 nan 0.000 0.449 50 L N 0.471 121.695 121.223 0.001 0.000 2.201 50 L HA -0.074 4.266 4.340 0.000 0.000 0.212 50 L C 2.507 179.317 176.870 -0.101 0.000 1.105 50 L CA 1.021 55.798 54.840 -0.105 0.000 0.775 50 L CB -0.526 41.420 42.059 -0.189 0.000 0.913 50 L HN 0.207 nan 8.230 nan 0.000 0.440 51 G N -0.373 108.361 108.800 -0.111 0.000 2.394 51 G HA2 -0.288 3.672 3.960 0.000 0.000 0.214 51 G HA3 -0.288 3.672 3.960 0.000 0.000 0.214 51 G C 1.255 176.109 174.900 -0.076 0.000 1.176 51 G CA 0.797 45.830 45.100 -0.112 0.000 0.786 51 G HN 0.319 nan 8.290 nan 0.000 0.533 52 D N 0.435 120.804 120.400 -0.051 0.000 2.123 52 D HA -0.124 4.516 4.640 0.000 0.000 0.196 52 D C 2.606 178.900 176.300 -0.011 0.000 0.992 52 D CA 1.029 55.014 54.000 -0.026 0.000 0.833 52 D CB -0.302 40.512 40.800 0.024 0.000 0.954 52 D HN 0.166 nan 8.370 nan 0.000 0.455 53 V N 0.815 120.680 119.914 -0.082 0.000 2.427 53 V HA -0.166 3.955 4.120 0.000 0.000 0.248 53 V C 2.661 178.810 176.094 0.091 0.000 1.051 53 V CA 1.633 63.875 62.300 -0.097 0.000 1.048 53 V CB -0.923 30.617 31.823 -0.471 0.000 0.666 53 V HN 0.315 nan 8.190 nan 0.000 0.456 54 A N 0.033 122.918 122.820 0.108 0.000 1.933 54 A HA -0.255 4.065 4.320 0.000 0.000 0.218 54 A C 1.965 179.574 177.584 0.041 0.000 1.175 54 A CA 1.987 54.071 52.037 0.077 0.000 0.628 54 A CB -0.579 18.348 19.000 -0.122 0.000 0.814 54 A HN 0.546 nan 8.150 nan 0.000 0.444 55 D N -0.804 119.572 120.400 -0.040 0.000 2.178 55 D HA -0.117 4.523 4.640 0.000 0.000 0.201 55 D C 1.287 177.504 176.300 -0.138 0.000 0.980 55 D CA 1.109 55.033 54.000 -0.127 0.000 0.842 55 D CB -0.391 40.266 40.800 -0.238 0.000 0.948 55 D HN 0.579 nan 8.370 nan 0.000 0.472 56 H N -1.091 117.999 119.070 0.033 0.000 2.539 56 H HA -0.006 4.550 4.556 0.000 0.000 0.269 56 H C 1.303 176.670 175.328 0.065 0.000 0.980 56 H CA -0.100 55.962 56.048 0.023 0.000 1.152 56 H CB 0.052 29.809 29.762 -0.008 0.000 1.407 56 H HN 0.181 nan 8.280 nan 0.000 0.564 57 Y N 2.329 122.670 120.300 0.069 0.000 2.241 57 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 57 Y C 2.153 178.066 175.900 0.020 0.000 1.166 57 Y CA 1.292 59.422 58.100 0.051 0.000 1.203 57 Y CB 0.235 38.739 38.460 0.074 0.000 0.977 57 Y HN 0.113 nan 8.280 nan 0.000 0.529 58 E N 0.140 120.342 120.200 0.003 0.000 2.017 58 E HA -0.264 4.086 4.350 0.000 0.000 0.193 58 E C 2.187 178.726 176.600 -0.102 0.000 0.997 58 E CA 1.485 57.835 56.400 -0.082 0.000 0.804 58 E CB -0.477 29.209 29.700 -0.022 0.000 0.757 58 E HN 0.630 nan 8.360 nan 0.000 0.448 59 E N 0.557 120.742 120.200 -0.025 0.000 2.130 59 E HA -0.191 4.159 4.350 0.000 0.000 0.196 59 E C 2.356 178.913 176.600 -0.072 0.000 0.998 59 E CA 0.794 57.181 56.400 -0.022 0.000 0.806 59 E CB -0.045 29.686 29.700 0.052 0.000 0.738 59 E HN 0.146 nan 8.360 nan 0.000 0.459 60 L N 0.460 121.629 121.223 -0.090 0.000 2.027 60 L HA -0.200 4.140 4.340 0.000 0.000 0.206 60 L C 2.740 179.492 176.870 -0.196 0.000 1.074 60 L CA 0.861 55.627 54.840 -0.124 0.000 0.745 60 L CB -0.391 41.616 42.059 -0.086 0.000 0.898 60 L HN 0.123 nan 8.230 nan 0.000 0.433 61 Q N 0.386 119.979 119.800 -0.346 0.000 2.226 61 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 61 Q C 2.125 178.016 176.000 -0.181 0.000 0.975 61 Q CA 1.375 56.969 55.803 -0.347 0.000 0.866 61 Q CB -0.120 28.314 28.738 -0.508 0.000 0.915 61 Q HN 0.508 nan 8.270 nan 0.000 0.440 62 K N 0.064 120.378 120.400 -0.143 0.000 2.155 62 K HA 0.034 4.354 4.320 0.000 0.000 0.203 62 K C 1.673 178.227 176.600 -0.076 0.000 1.052 62 K CA 0.459 56.692 56.287 -0.091 0.000 0.948 62 K CB 0.128 32.585 32.500 -0.072 0.000 0.728 62 K HN 0.144 nan 8.250 nan 0.000 0.448 63 L N 0.513 121.681 121.223 -0.091 0.000 2.645 63 L HA 0.130 4.470 4.340 0.000 0.000 0.234 63 L C 0.684 177.504 176.870 -0.084 0.000 1.165 63 L CA -0.011 54.769 54.840 -0.100 0.000 0.944 63 L CB -0.340 41.642 42.059 -0.128 0.000 1.149 63 L HN 0.348 nan 8.230 nan 0.000 0.446 64 G N 0.746 109.519 108.800 -0.045 0.000 2.249 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 64 G C -0.004 174.945 174.900 0.083 0.000 1.036 64 G CA 0.173 45.287 45.100 0.023 0.000 0.824 64 G HN 0.187 nan 8.290 nan 0.000 0.504 65 V N 0.976 120.901 119.914 0.018 0.000 2.357 65 V HA 0.401 4.521 4.120 0.000 0.000 0.284 65 V C -0.231 175.868 176.094 0.009 0.000 1.018 65 V CA -1.124 61.220 62.300 0.074 0.000 0.841 65 V CB 1.677 33.522 31.823 0.037 0.000 0.991 65 V HN 0.274 nan 8.190 nan 0.000 0.437 66 D N 3.436 123.860 120.400 0.040 0.000 2.210 66 D HA 0.516 5.156 4.640 0.000 0.000 0.249 66 D C -0.440 175.732 176.300 -0.214 0.000 1.062 66 D CA -0.107 53.839 54.000 -0.090 0.000 0.891 66 D CB 2.523 43.250 40.800 -0.121 0.000 1.186 66 D HN 0.254 nan 8.370 nan 0.000 0.432 67 V N 2.469 122.176 119.914 -0.345 0.000 2.540 67 V HA 0.334 4.454 4.120 0.000 0.000 0.302 67 V C -1.134 174.520 176.094 -0.734 0.000 1.035 67 V CA -0.740 61.276 62.300 -0.474 0.000 0.873 67 V CB 1.067 32.590 31.823 -0.501 0.000 0.992 67 V HN 0.382 nan 8.190 nan 0.000 0.428 68 Y N 2.022 122.076 120.300 -0.410 0.000 2.338 68 Y HA 0.567 5.117 4.550 0.000 0.000 0.333 68 Y C 0.545 176.282 175.900 -0.272 0.000 0.968 68 Y CA -0.787 57.114 58.100 -0.331 0.000 1.123 68 Y CB 2.045 40.229 38.460 -0.460 0.000 1.165 68 Y HN 0.654 nan 8.280 nan 0.000 0.452 69 S N 1.678 117.396 115.700 0.030 0.000 2.616 69 S HA 0.871 5.341 4.470 0.000 0.000 0.277 69 S C -0.721 173.937 174.600 0.096 0.000 1.234 69 S CA -0.619 57.675 58.200 0.156 0.000 1.028 69 S CB 1.603 64.970 63.200 0.278 0.000 0.988 69 S HN 0.385 nan 8.310 nan 0.000 0.522 70 V N 1.791 121.722 119.914 0.028 0.000 2.733 70 V HA 0.818 4.938 4.120 0.000 0.000 0.306 70 V C -0.354 175.589 176.094 -0.252 0.000 1.084 70 V CA -0.432 61.741 62.300 -0.213 0.000 0.905 70 V CB 1.629 32.950 31.823 -0.838 0.000 1.010 70 V HN 1.251 nan 8.190 nan 0.000 0.424 71 S N 1.082 116.671 115.700 -0.184 0.000 2.570 71 S HA 0.442 4.912 4.470 0.000 0.000 0.270 71 S C 0.405 174.968 174.600 -0.062 0.000 1.149 71 S CA 0.115 58.113 58.200 -0.336 0.000 0.837 71 S CB 1.972 64.705 63.200 -0.778 0.000 1.124 71 S HN 1.116 nan 8.310 nan 0.000 0.465 72 T N -1.000 113.515 114.554 -0.065 0.000 3.284 72 T HA 0.182 4.532 4.350 0.000 0.000 0.252 72 T C 0.008 174.685 174.700 -0.039 0.000 1.144 72 T CA 0.054 62.144 62.100 -0.018 0.000 1.021 72 T CB -0.786 68.078 68.868 -0.008 0.000 0.984 72 T HN 0.583 nan 8.240 nan 0.000 0.545 73 D N 2.687 123.035 120.400 -0.087 0.000 2.383 73 D HA 0.272 4.912 4.640 0.000 0.000 0.248 73 D C 0.833 177.018 176.300 -0.192 0.000 1.170 73 D CA -0.026 53.884 54.000 -0.149 0.000 0.977 73 D CB 1.442 42.102 40.800 -0.233 0.000 1.120 73 D HN 0.448 nan 8.370 nan 0.000 0.481 74 T N -1.992 112.469 114.554 -0.156 0.000 2.847 74 T HA 0.060 4.410 4.350 0.000 0.000 0.279 74 T C 1.525 176.098 174.700 -0.212 0.000 0.984 74 T CA -0.439 61.619 62.100 -0.069 0.000 0.988 74 T CB 0.698 69.609 68.868 0.072 0.000 1.040 74 T HN 0.435 nan 8.240 nan 0.000 0.528 75 H N 0.149 119.033 119.070 -0.310 0.000 2.491 75 H HA 0.002 4.558 4.556 0.000 0.000 0.290 75 H C 1.583 176.788 175.328 -0.205 0.000 1.050 75 H CA 0.961 56.879 56.048 -0.217 0.000 1.309 75 H CB -0.955 28.558 29.762 -0.416 0.000 1.392 75 H HN 0.671 nan 8.280 nan 0.000 0.554 76 F N 1.906 121.522 119.950 -0.557 0.000 2.113 76 F HA -0.122 4.405 4.527 0.000 0.000 0.297 76 F C 2.742 178.508 175.800 -0.056 0.000 1.103 76 F CA 1.502 59.335 58.000 -0.278 0.000 1.248 76 F CB -0.521 38.293 39.000 -0.309 0.000 0.999 76 F HN 0.098 nan 8.300 nan 0.000 0.475 77 T N -1.631 112.986 114.554 0.105 0.000 2.833 77 T HA -0.209 4.141 4.350 0.000 0.000 0.269 77 T C 1.494 176.292 174.700 0.162 0.000 1.054 77 T CA 1.660 63.842 62.100 0.136 0.000 1.135 77 T CB -0.586 68.312 68.868 0.050 0.000 0.869 77 T HN 0.426 nan 8.240 nan 0.000 0.466 78 H N 0.440 119.598 119.070 0.147 0.000 2.357 78 H HA 0.035 4.591 4.556 0.000 0.000 0.301 78 H C 2.533 177.813 175.328 -0.079 0.000 1.082 78 H CA 1.166 57.307 56.048 0.155 0.000 1.342 78 H CB 0.104 30.006 29.762 0.234 0.000 1.389 78 H HN 0.206 nan 8.280 nan 0.000 0.511 79 K N 1.121 121.410 120.400 -0.186 0.000 2.057 79 K HA -0.129 4.191 4.320 0.000 0.000 0.207 79 K C 2.358 178.830 176.600 -0.212 0.000 1.049 79 K CA 1.113 56.926 56.287 -0.790 0.000 0.931 79 K CB -0.140 32.066 32.500 -0.490 0.000 0.714 79 K HN 0.241 nan 8.250 nan 0.000 0.440 80 A N 0.519 123.382 122.820 0.072 0.000 1.933 80 A HA -0.175 4.145 4.320 0.000 0.000 0.218 80 A C 1.826 179.620 177.584 0.350 0.000 1.175 80 A CA 1.228 53.400 52.037 0.226 0.000 0.628 80 A CB -0.945 18.250 19.000 0.325 0.000 0.814 80 A HN 0.703 nan 8.150 nan 0.000 0.444 81 W N -0.001 121.305 121.300 0.010 0.000 2.467 81 W HA -0.079 4.581 4.660 0.000 0.000 0.275 81 W C 1.926 178.404 176.519 -0.068 0.000 1.239 81 W CA 1.279 58.476 57.345 -0.247 0.000 1.266 81 W CB -0.660 28.416 29.460 -0.640 0.000 1.112 81 W HN 0.628 nan 8.180 nan 0.000 0.576 82 H N -1.142 117.904 119.070 -0.040 0.000 2.428 82 H HA -0.010 4.546 4.556 0.000 0.000 0.296 82 H C 2.138 177.433 175.328 -0.055 0.000 1.062 82 H CA 2.186 58.163 56.048 -0.119 0.000 1.350 82 H CB -0.080 29.636 29.762 -0.077 0.000 1.403 82 H HN -0.138 nan 8.280 nan 0.000 0.533 83 S N -1.292 114.444 115.700 0.059 0.000 2.562 83 S HA -0.037 4.433 4.470 0.000 0.000 0.221 83 S C 1.815 176.447 174.600 0.054 0.000 0.975 83 S CA 0.645 58.868 58.200 0.038 0.000 0.918 83 S CB 0.108 63.351 63.200 0.072 0.000 0.772 83 S HN 0.623 nan 8.310 nan 0.000 0.531 84 S N -0.393 115.373 115.700 0.109 0.000 2.554 84 S HA 0.257 4.727 4.470 0.000 0.000 0.227 84 S C 0.589 175.250 174.600 0.102 0.000 1.050 84 S CA -0.371 57.920 58.200 0.152 0.000 0.927 84 S CB 0.237 63.625 63.200 0.314 0.000 0.859 84 S HN 0.162 nan 8.310 nan 0.000 0.494 85 S N 0.955 116.658 115.700 0.005 0.000 2.451 85 S HA 0.405 4.875 4.470 0.000 0.000 0.301 85 S C 0.795 175.286 174.600 -0.182 0.000 1.116 85 S CA -0.570 57.580 58.200 -0.084 0.000 1.093 85 S CB 1.107 64.171 63.200 -0.227 0.000 1.017 85 S HN 0.283 nan 8.310 nan 0.000 0.482 86 E N 2.590 122.714 120.200 -0.125 0.000 2.051 86 E HA -0.122 4.228 4.350 0.000 0.000 0.192 86 E C 2.190 178.674 176.600 -0.194 0.000 0.991 86 E CA 1.975 58.290 56.400 -0.141 0.000 0.799 86 E CB -1.041 28.608 29.700 -0.084 0.000 0.748 86 E HN 0.928 nan 8.360 nan 0.000 0.449 87 T N 0.255 114.696 114.554 -0.189 0.000 2.746 87 T HA -0.099 4.251 4.350 0.000 0.000 0.267 87 T C 1.992 176.503 174.700 -0.314 0.000 1.039 87 T CA 0.881 62.854 62.100 -0.212 0.000 1.142 87 T CB -0.205 68.560 68.868 -0.171 0.000 0.866 87 T HN -0.035 nan 8.240 nan 0.000 0.444 88 I N 2.502 122.804 120.570 -0.446 0.000 2.394 88 I HA 0.009 4.179 4.170 0.000 0.000 0.251 88 I C 3.163 179.005 176.117 -0.458 0.000 1.136 88 I CA 0.973 61.940 61.300 -0.555 0.000 1.425 88 I CB -1.862 35.586 38.000 -0.921 0.000 1.079 88 I HN 0.398 nan 8.210 nan 0.000 0.425 89 A N 2.079 124.571 122.820 -0.547 0.000 1.986 89 A HA -0.225 4.095 4.320 0.000 0.000 0.220 89 A C 2.081 179.383 177.584 -0.470 0.000 1.171 89 A CA 1.860 53.442 52.037 -0.759 0.000 0.640 89 A CB -0.698 18.037 19.000 -0.441 0.000 0.811 89 A HN 0.640 nan 8.150 nan 0.000 0.451 90 K N -0.351 119.878 120.400 -0.285 0.000 2.522 90 K HA 0.269 4.589 4.320 0.000 0.000 0.194 90 K C -0.180 176.285 176.600 -0.225 0.000 1.026 90 K CA -0.052 56.117 56.287 -0.196 0.000 1.119 90 K CB -0.270 32.129 32.500 -0.169 0.000 0.856 90 K HN 0.437 nan 8.250 nan 0.000 0.513 91 I N 2.657 123.098 120.570 -0.214 0.000 2.379 91 I HA 0.040 4.210 4.170 0.000 0.000 0.290 91 I C 0.688 176.492 176.117 -0.522 0.000 1.063 91 I CA -0.157 60.813 61.300 -0.550 0.000 1.351 91 I CB 1.066 38.686 38.000 -0.633 0.000 1.410 91 I HN 0.194 nan 8.210 nan 0.000 0.505 92 K N 5.451 125.417 120.400 -0.724 0.000 2.355 92 K HA 0.097 4.417 4.320 0.000 0.000 0.198 92 K C -0.379 175.836 176.600 -0.641 0.000 1.039 92 K CA -0.045 55.921 56.287 -0.535 0.000 1.075 92 K CB 0.352 32.677 32.500 -0.292 0.000 0.870 92 K HN 0.521 nan 8.250 nan 0.000 0.540 93 Y N 0.484 120.327 120.300 -0.761 0.000 2.301 93 Y HA 0.568 5.118 4.550 0.000 0.000 0.325 93 Y C 0.212 175.875 175.900 -0.394 0.000 1.203 93 Y CA -2.319 55.382 58.100 -0.666 0.000 1.255 93 Y CB 0.318 38.309 38.460 -0.781 0.000 1.232 93 Y HN -0.131 nan 8.280 nan 0.000 0.501 94 A N 4.901 127.678 122.820 -0.072 0.000 2.546 94 A HA 0.290 4.610 4.320 0.000 0.000 0.243 94 A C -0.142 177.507 177.584 0.107 0.000 1.063 94 A CA -0.217 51.817 52.037 -0.006 0.000 0.757 94 A CB -0.489 18.557 19.000 0.077 0.000 0.991 94 A HN 0.861 nan 8.150 nan 0.000 0.503 95 M N 3.775 123.425 119.600 0.084 0.000 2.047 95 M HA 0.314 4.794 4.480 0.000 0.000 0.342 95 M C -0.745 175.611 176.300 0.093 0.000 1.058 95 M CA 0.202 55.521 55.300 0.031 0.000 0.991 95 M CB 0.620 33.171 32.600 -0.081 0.000 1.474 95 M HN 0.527 nan 8.290 nan 0.000 0.419 96 I N 2.345 122.985 120.570 0.117 0.000 2.395 96 I HA 0.337 4.507 4.170 0.000 0.000 0.289 96 I C 0.913 177.228 176.117 0.330 0.000 1.023 96 I CA -0.334 61.080 61.300 0.190 0.000 1.350 96 I CB 1.082 39.148 38.000 0.109 0.000 1.409 96 I HN 0.665 nan 8.210 nan 0.000 0.507 97 G N 3.197 112.200 108.800 0.339 0.000 2.348 97 G HA2 0.351 4.311 3.960 0.000 0.000 0.312 97 G HA3 0.351 4.311 3.960 0.000 0.000 0.312 97 G C -0.828 174.149 174.900 0.128 0.000 1.126 97 G CA -0.143 45.121 45.100 0.274 0.000 0.865 97 G HN 0.680 nan 8.290 nan 0.000 0.474 98 D N 2.143 122.599 120.400 0.093 0.000 2.739 98 D HA 0.293 4.933 4.640 0.000 0.000 0.335 98 D C -0.981 175.350 176.300 0.052 0.000 1.216 98 D CA -1.565 52.480 54.000 0.074 0.000 0.808 98 D CB 1.372 42.226 40.800 0.091 0.000 1.121 98 D HN 0.164 nan 8.370 nan 0.000 0.499 99 P HA -0.177 nan 4.420 nan 0.000 0.218 99 P C 1.325 178.644 177.300 0.032 0.000 1.148 99 P CA 1.268 64.388 63.100 0.033 0.000 0.822 99 P CB 0.006 31.731 31.700 0.043 0.000 0.784 100 T N -4.992 109.584 114.554 0.037 0.000 3.023 100 T HA 0.217 4.567 4.350 0.000 0.000 0.266 100 T C 1.739 176.458 174.700 0.031 0.000 1.093 100 T CA 1.086 63.206 62.100 0.032 0.000 1.129 100 T CB -1.061 67.827 68.868 0.034 0.000 0.899 100 T HN 0.262 nan 8.240 nan 0.000 0.491 101 G N 0.787 109.612 108.800 0.042 0.000 2.179 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 101 G C 1.281 176.209 174.900 0.047 0.000 0.977 101 G CA 0.552 45.678 45.100 0.044 0.000 0.641 101 G HN 1.097 nan 8.290 nan 0.000 0.533 102 A N 0.230 123.079 122.820 0.048 0.000 1.873 102 A HA 0.066 4.386 4.320 0.000 0.000 0.218 102 A C 2.409 180.028 177.584 0.059 0.000 1.193 102 A CA 2.081 54.145 52.037 0.045 0.000 0.629 102 A CB -0.465 18.567 19.000 0.054 0.000 0.826 102 A HN 1.048 nan 8.150 nan 0.000 0.447 103 L N -0.719 120.559 121.223 0.091 0.000 2.083 103 L HA -0.167 4.173 4.340 0.000 0.000 0.209 103 L C 2.651 179.645 176.870 0.208 0.000 1.083 103 L CA 2.093 56.996 54.840 0.105 0.000 0.752 103 L CB -0.527 41.556 42.059 0.039 0.000 0.899 103 L HN 0.445 nan 8.230 nan 0.000 0.433 104 T N -0.864 113.803 114.554 0.188 0.000 2.821 104 T HA -0.154 4.196 4.350 0.000 0.000 0.267 104 T C 1.918 176.591 174.700 -0.046 0.000 1.046 104 T CA 0.985 63.134 62.100 0.082 0.000 1.139 104 T CB -0.113 68.806 68.868 0.086 0.000 0.871 104 T HN 0.345 nan 8.240 nan 0.000 0.454 105 R N 1.104 121.595 120.500 -0.015 0.000 2.115 105 R HA 0.044 4.384 4.340 0.000 0.000 0.226 105 R C 2.225 178.469 176.300 -0.093 0.000 1.100 105 R CA 0.888 56.958 56.100 -0.049 0.000 0.980 105 R CB -0.252 30.030 30.300 -0.031 0.000 0.875 105 R HN 0.341 nan 8.270 nan 0.000 0.445 106 N N 0.475 119.111 118.700 -0.106 0.000 2.205 106 N HA -0.146 4.594 4.740 0.000 0.000 0.186 106 N C 0.990 176.225 175.510 -0.459 0.000 1.015 106 N CA 1.266 54.164 53.050 -0.254 0.000 0.862 106 N CB -0.166 38.149 38.487 -0.287 0.000 0.986 106 N HN 0.160 nan 8.380 nan 0.000 0.429 107 F N 0.494 120.221 119.950 -0.371 0.000 2.660 107 F HA 0.092 4.619 4.527 0.000 0.000 0.302 107 F C 0.383 175.990 175.800 -0.322 0.000 1.103 107 F CA -0.525 57.147 58.000 -0.547 0.000 1.340 107 F CB -0.211 38.190 39.000 -0.999 0.000 1.048 107 F HN -0.109 nan 8.300 nan 0.000 0.551 108 D N 1.491 121.825 120.400 -0.110 0.000 2.704 108 D HA -0.328 4.312 4.640 0.000 0.000 0.232 108 D C 0.521 176.798 176.300 -0.039 0.000 1.183 108 D CA 0.791 54.755 54.000 -0.059 0.000 0.647 108 D CB -1.194 39.586 40.800 -0.034 0.000 1.013 108 D HN 0.507 nan 8.370 nan 0.000 0.415 109 N N -0.333 118.300 118.700 -0.112 0.000 2.238 109 N HA 0.090 4.830 4.740 0.000 0.000 0.235 109 N C -0.106 175.332 175.510 -0.120 0.000 1.209 109 N CA -0.600 52.362 53.050 -0.148 0.000 0.879 109 N CB 0.151 38.400 38.487 -0.398 0.000 1.136 109 N HN 0.197 nan 8.380 nan 0.000 0.517 110 M N 1.655 121.210 119.600 -0.075 0.000 2.233 110 M HA 0.274 4.754 4.480 0.000 0.000 0.355 110 M C -0.498 175.788 176.300 -0.024 0.000 1.191 110 M CA -0.135 55.140 55.300 -0.041 0.000 1.101 110 M CB 0.707 33.290 32.600 -0.028 0.000 1.592 110 M HN -0.120 nan 8.290 nan 0.000 0.461 111 R N 3.858 124.350 120.500 -0.013 0.000 2.296 111 R HA 0.131 4.471 4.340 0.000 0.000 0.327 111 R C 0.499 176.796 176.300 -0.004 0.000 1.137 111 R CA -0.517 55.580 56.100 -0.006 0.000 1.020 111 R CB 0.349 30.650 30.300 0.001 0.000 1.110 111 R HN 0.716 nan 8.270 nan 0.000 0.499 112 E N 1.975 122.171 120.200 -0.006 0.000 2.058 112 E HA -0.211 4.139 4.350 0.000 0.000 0.194 112 E C 1.120 177.719 176.600 -0.002 0.000 0.997 112 E CA 1.475 57.873 56.400 -0.005 0.000 0.801 112 E CB 0.056 29.753 29.700 -0.006 0.000 0.746 112 E HN 0.648 nan 8.360 nan 0.000 0.450 113 D N -0.089 120.311 120.400 0.000 0.000 2.378 113 D HA -0.118 4.522 4.640 0.000 0.000 0.227 113 D C 0.941 177.243 176.300 0.004 0.000 1.012 113 D CA 0.560 54.561 54.000 0.002 0.000 0.905 113 D CB -0.020 40.782 40.800 0.003 0.000 0.895 113 D HN 0.286 nan 8.370 nan 0.000 0.532 114 E N -1.063 119.138 120.200 0.003 0.000 2.535 114 E HA 0.219 4.569 4.350 0.000 0.000 0.216 114 E C 1.027 177.627 176.600 0.000 0.000 0.845 114 E CA 0.311 56.713 56.400 0.004 0.000 1.306 114 E CB 0.955 30.660 29.700 0.007 0.000 1.291 114 E HN 0.266 nan 8.360 nan 0.000 0.635 115 G N 2.135 110.935 108.800 -0.001 0.000 2.160 115 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 115 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 115 G C -0.015 174.882 174.900 -0.004 0.000 1.008 115 G CA 0.610 45.709 45.100 -0.002 0.000 0.724 115 G HN 0.119 nan 8.290 nan 0.000 0.514 116 L N -0.721 120.500 121.223 -0.004 0.000 2.354 116 L HA 0.857 5.197 4.340 0.000 0.000 0.264 116 L C 0.710 177.581 176.870 0.001 0.000 1.008 116 L CA -0.896 53.940 54.840 -0.008 0.000 0.819 116 L CB 1.972 44.026 42.059 -0.009 0.000 1.339 116 L HN 0.242 nan 8.230 nan 0.000 0.420 117 A N 0.615 123.442 122.820 0.011 0.000 2.351 117 A HA 0.380 4.700 4.320 0.000 0.000 0.257 117 A C -0.482 177.119 177.584 0.028 0.000 1.087 117 A CA -0.439 51.618 52.037 0.034 0.000 0.798 117 A CB 0.226 19.328 19.000 0.170 0.000 1.033 117 A HN 0.721 nan 8.150 nan 0.000 0.488 118 D N -0.058 120.343 120.400 0.001 0.000 2.387 118 D HA 0.192 4.832 4.640 0.000 0.000 0.251 118 D C -0.002 176.317 176.300 0.030 0.000 1.141 118 D CA -0.110 53.895 54.000 0.008 0.000 0.987 118 D CB 0.610 41.399 40.800 -0.017 0.000 1.116 118 D HN 0.441 nan 8.370 nan 0.000 0.491 119 R N 0.356 120.866 120.500 0.016 0.000 2.878 119 R HA 0.372 4.712 4.340 0.000 0.000 0.239 119 R C -0.772 175.480 176.300 -0.080 0.000 1.515 119 R CA -0.096 55.992 56.100 -0.019 0.000 1.210 119 R CB -0.160 30.140 30.300 -0.001 0.000 1.209 119 R HN 0.286 nan 8.270 nan 0.000 0.610 120 A N 1.838 124.616 122.820 -0.069 0.000 2.393 120 A HA 0.564 4.884 4.320 0.000 0.000 0.306 120 A C -0.621 176.912 177.584 -0.085 0.000 1.050 120 A CA -0.616 51.341 52.037 -0.134 0.000 0.724 120 A CB 1.880 20.793 19.000 -0.145 0.000 1.248 120 A HN 0.390 nan 8.150 nan 0.000 0.424 121 T N 1.526 115.945 114.554 -0.225 0.000 2.829 121 T HA 0.708 5.058 4.350 0.000 0.000 0.280 121 T C -1.144 173.447 174.700 -0.181 0.000 0.999 121 T CA 0.000 62.098 62.100 -0.003 0.000 0.983 121 T CB 0.569 69.511 68.868 0.124 0.000 0.968 121 T HN 0.346 nan 8.240 nan 0.000 0.446 122 F N 1.001 121.103 119.950 0.254 0.000 2.529 122 F HA 0.572 5.099 4.527 0.000 0.000 0.320 122 F C -0.317 175.681 175.800 0.331 0.000 1.118 122 F CA -1.163 57.003 58.000 0.277 0.000 0.915 122 F CB 1.687 40.872 39.000 0.308 0.000 1.161 122 F HN 0.195 nan 8.300 nan 0.000 0.445 123 V N 4.224 124.408 119.914 0.451 0.000 2.370 123 V HA 0.564 4.684 4.120 0.000 0.000 0.283 123 V C -0.462 175.883 176.094 0.417 0.000 1.023 123 V CA -0.747 61.805 62.300 0.420 0.000 0.857 123 V CB 1.443 33.480 31.823 0.357 0.000 0.985 123 V HN 0.532 nan 8.190 nan 0.000 0.443 124 V N 4.460 124.620 119.914 0.410 0.000 2.495 124 V HA 0.417 4.537 4.120 0.000 0.000 0.298 124 V C -0.203 175.863 176.094 -0.046 0.000 1.031 124 V CA -0.871 61.574 62.300 0.241 0.000 0.871 124 V CB 1.949 33.976 31.823 0.340 0.000 0.988 124 V HN 1.049 nan 8.190 nan 0.000 0.432 125 D N 4.892 125.037 120.400 -0.425 0.000 2.411 125 D HA 0.307 4.947 4.640 0.000 0.000 0.251 125 D C -2.042 173.823 176.300 -0.726 0.000 1.201 125 D CA -1.947 51.305 54.000 -1.247 0.000 0.996 125 D CB 0.478 40.575 40.800 -1.172 0.000 1.101 125 D HN 0.202 nan 8.370 nan 0.000 0.504 126 P HA -0.160 nan 4.420 nan 0.000 0.218 126 P C 0.711 177.898 177.300 -0.189 0.000 1.146 126 P CA 1.410 64.304 63.100 -0.344 0.000 0.813 126 P CB 0.095 31.643 31.700 -0.253 0.000 0.778 127 Q N -2.059 117.618 119.800 -0.205 0.000 2.360 127 Q HA 0.304 4.644 4.340 0.000 0.000 0.202 127 Q C 1.356 177.304 176.000 -0.087 0.000 0.915 127 Q CA 0.757 56.490 55.803 -0.116 0.000 0.943 127 Q CB -0.594 28.082 28.738 -0.102 0.000 1.064 127 Q HN 0.194 nan 8.270 nan 0.000 0.511 128 G N -0.126 108.619 108.800 -0.092 0.000 2.141 128 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 128 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 128 G C -0.160 174.720 174.900 -0.034 0.000 0.982 128 G CA -0.271 44.810 45.100 -0.031 0.000 0.662 128 G HN 0.211 nan 8.290 nan 0.000 0.527 129 I N 1.453 121.986 120.570 -0.062 0.000 2.342 129 I HA 0.370 4.540 4.170 0.000 0.000 0.291 129 I C 1.119 177.251 176.117 0.026 0.000 1.010 129 I CA -1.516 59.766 61.300 -0.029 0.000 1.308 129 I CB 1.074 39.049 38.000 -0.042 0.000 1.400 129 I HN 0.036 nan 8.210 nan 0.000 0.488 130 I N 6.601 127.219 120.570 0.081 0.000 2.494 130 I HA -0.003 4.167 4.170 0.000 0.000 0.289 130 I C 1.277 177.495 176.117 0.168 0.000 1.106 130 I CA 0.005 61.416 61.300 0.185 0.000 1.369 130 I CB 0.376 38.524 38.000 0.247 0.000 1.410 130 I HN 0.511 nan 8.210 nan 0.000 0.523 131 Q N 5.238 125.157 119.800 0.198 0.000 2.384 131 Q HA 0.362 4.702 4.340 0.000 0.000 0.207 131 Q C 0.222 176.332 176.000 0.183 0.000 0.904 131 Q CA 0.130 56.047 55.803 0.190 0.000 0.933 131 Q CB 0.963 29.856 28.738 0.257 0.000 1.077 131 Q HN 0.784 nan 8.270 nan 0.000 0.522 132 A N 0.336 123.275 122.820 0.198 0.000 2.589 132 A HA 0.737 5.057 4.320 0.000 0.000 0.296 132 A C -1.367 176.277 177.584 0.100 0.000 1.062 132 A CA -0.575 51.546 52.037 0.140 0.000 0.686 132 A CB 1.254 20.338 19.000 0.141 0.000 1.282 132 A HN 0.109 nan 8.150 nan 0.000 0.404 133 I N 0.708 121.278 120.570 0.001 0.000 2.656 133 I HA 0.518 4.688 4.170 0.000 0.000 0.292 133 I C -0.603 175.417 176.117 -0.163 0.000 1.144 133 I CA -0.269 60.922 61.300 -0.181 0.000 1.038 133 I CB 2.477 40.359 38.000 -0.197 0.000 1.244 133 I HN 0.855 nan 8.210 nan 0.000 0.420 134 E N 5.606 125.661 120.200 -0.242 0.000 2.275 134 E HA 0.712 5.062 4.350 0.000 0.000 0.270 134 E C -2.039 174.450 176.600 -0.185 0.000 0.882 134 E CA -0.596 55.719 56.400 -0.141 0.000 0.758 134 E CB 2.514 32.181 29.700 -0.055 0.000 1.195 134 E HN 0.363 nan 8.360 nan 0.000 0.419 135 V N 3.042 122.885 119.914 -0.118 0.000 2.623 135 V HA 0.487 4.607 4.120 0.000 0.000 0.304 135 V C -0.305 175.761 176.094 -0.047 0.000 1.054 135 V CA -0.706 61.534 62.300 -0.099 0.000 0.882 135 V CB 1.555 33.322 31.823 -0.093 0.000 1.002 135 V HN 0.849 nan 8.190 nan 0.000 0.424 136 T N 1.335 115.871 114.554 -0.030 0.000 2.908 136 T HA 0.880 5.230 4.350 0.000 0.000 0.290 136 T C 0.178 174.884 174.700 0.010 0.000 1.034 136 T CA -0.181 61.918 62.100 -0.001 0.000 1.010 136 T CB 2.007 70.885 68.868 0.016 0.000 1.068 136 T HN 1.184 nan 8.240 nan 0.000 0.481 137 A N 1.220 124.052 122.820 0.020 0.000 2.455 137 A HA 0.320 4.640 4.320 0.000 0.000 0.244 137 A C 1.612 179.223 177.584 0.045 0.000 1.099 137 A CA 0.287 52.341 52.037 0.028 0.000 0.786 137 A CB -0.507 18.511 19.000 0.029 0.000 1.051 137 A HN 1.119 nan 8.150 nan 0.000 0.508 138 E N 0.315 120.546 120.200 0.052 0.000 2.049 138 E HA -0.142 4.208 4.350 0.000 0.000 0.198 138 E C 1.625 178.280 176.600 0.093 0.000 1.007 138 E CA 2.251 58.695 56.400 0.073 0.000 0.809 138 E CB -0.652 29.092 29.700 0.074 0.000 0.749 138 E HN 0.732 nan 8.360 nan 0.000 0.450 139 G N -0.140 108.710 108.800 0.082 0.000 3.379 139 G HA2 0.259 4.219 3.960 0.000 0.000 0.253 139 G HA3 0.259 4.219 3.960 0.000 0.000 0.253 139 G C 0.041 174.990 174.900 0.080 0.000 1.262 139 G CA -0.261 44.892 45.100 0.089 0.000 0.959 139 G HN 0.181 nan 8.290 nan 0.000 0.524 140 I N 0.863 121.480 120.570 0.078 0.000 2.447 140 I HA 0.380 4.550 4.170 0.000 0.000 0.287 140 I C 0.601 176.769 176.117 0.085 0.000 1.023 140 I CA -0.962 60.381 61.300 0.071 0.000 1.083 140 I CB 2.128 40.160 38.000 0.053 0.000 1.245 140 I HN 0.065 nan 8.210 nan 0.000 0.434 141 G N 5.388 114.245 108.800 0.095 0.000 2.448 141 G HA2 0.535 4.495 3.960 0.000 0.000 0.285 141 G HA3 0.535 4.495 3.960 0.000 0.000 0.285 141 G C -0.300 174.670 174.900 0.116 0.000 1.176 141 G CA -0.487 44.684 45.100 0.118 0.000 0.852 141 G HN 0.541 nan 8.290 nan 0.000 0.530 142 R N -0.073 120.523 120.500 0.160 0.000 2.543 142 R HA 0.279 4.619 4.340 0.000 0.000 0.268 142 R C -0.872 175.522 176.300 0.158 0.000 1.067 142 R CA -0.587 55.614 56.100 0.168 0.000 1.142 142 R CB 1.007 31.459 30.300 0.254 0.000 1.110 142 R HN 0.427 nan 8.270 nan 0.000 0.549 143 D N 0.624 121.100 120.400 0.126 0.000 2.441 143 D HA 0.214 4.854 4.640 0.000 0.000 0.231 143 D C 0.401 176.754 176.300 0.089 0.000 1.073 143 D CA -0.244 53.815 54.000 0.098 0.000 0.850 143 D CB 1.694 42.536 40.800 0.070 0.000 1.062 143 D HN 0.584 nan 8.370 nan 0.000 0.524 144 A N 2.862 125.737 122.820 0.091 0.000 2.024 144 A HA -0.177 4.143 4.320 0.000 0.000 0.220 144 A C 2.118 179.643 177.584 -0.098 0.000 1.164 144 A CA 1.958 54.014 52.037 0.032 0.000 0.643 144 A CB -0.400 18.673 19.000 0.122 0.000 0.806 144 A HN 0.605 nan 8.150 nan 0.000 0.451 145 S N 0.144 115.818 115.700 -0.045 0.000 2.370 145 S HA -0.245 4.225 4.470 0.000 0.000 0.226 145 S C 1.646 176.199 174.600 -0.080 0.000 1.033 145 S CA 1.721 59.857 58.200 -0.108 0.000 1.011 145 S CB -0.607 62.600 63.200 0.013 0.000 0.852 145 S HN 0.574 nan 8.310 nan 0.000 0.457 146 D N 1.000 121.389 120.400 -0.018 0.000 2.178 146 D HA -0.039 4.601 4.640 0.000 0.000 0.202 146 D C 1.834 178.138 176.300 0.006 0.000 0.974 146 D CA 0.812 54.814 54.000 0.003 0.000 0.841 146 D CB -0.348 40.469 40.800 0.028 0.000 0.953 146 D HN 0.368 nan 8.370 nan 0.000 0.478 147 L N 0.064 121.288 121.223 0.002 0.000 2.046 147 L HA -0.051 4.289 4.340 0.000 0.000 0.208 147 L C 1.999 178.859 176.870 -0.016 0.000 1.077 147 L CA 1.538 56.390 54.840 0.021 0.000 0.747 147 L CB -0.512 41.568 42.059 0.035 0.000 0.896 147 L HN 0.156 nan 8.230 nan 0.000 0.432 148 L N -0.668 120.497 121.223 -0.096 0.000 2.093 148 L HA -0.169 4.171 4.340 0.000 0.000 0.208 148 L C 2.830 179.668 176.870 -0.053 0.000 1.085 148 L CA 1.351 56.122 54.840 -0.115 0.000 0.755 148 L CB -0.482 41.434 42.059 -0.239 0.000 0.904 148 L HN 0.327 nan 8.230 nan 0.000 0.435 149 R N 0.557 121.036 120.500 -0.035 0.000 2.120 149 R HA -0.185 4.155 4.340 0.000 0.000 0.234 149 R C 2.133 178.481 176.300 0.080 0.000 1.123 149 R CA 1.438 57.546 56.100 0.012 0.000 0.975 149 R CB 0.051 30.357 30.300 0.010 0.000 0.866 149 R HN 0.319 nan 8.270 nan 0.000 0.446 150 K N -0.151 120.288 120.400 0.066 0.000 2.167 150 K HA 0.001 4.321 4.320 0.000 0.000 0.203 150 K C 2.025 178.676 176.600 0.085 0.000 1.052 150 K CA 0.955 57.298 56.287 0.093 0.000 0.956 150 K CB 0.074 32.628 32.500 0.089 0.000 0.735 150 K HN 0.209 nan 8.250 nan 0.000 0.451 151 I N 1.280 121.876 120.570 0.043 0.000 2.286 151 I HA -0.252 3.918 4.170 0.000 0.000 0.245 151 I C 2.047 178.096 176.117 -0.114 0.000 1.104 151 I CA 1.243 62.531 61.300 -0.020 0.000 1.397 151 I CB -0.105 37.872 38.000 -0.038 0.000 1.072 151 I HN 0.107 nan 8.210 nan 0.000 0.417 152 K N 1.057 121.444 120.400 -0.020 0.000 2.002 152 K HA -0.148 4.172 4.320 0.000 0.000 0.209 152 K C 2.315 179.028 176.600 0.188 0.000 1.048 152 K CA 1.587 57.905 56.287 0.053 0.000 0.930 152 K CB -0.348 32.215 32.500 0.105 0.000 0.714 152 K HN 0.267 nan 8.250 nan 0.000 0.438 153 A N 1.679 124.667 122.820 0.280 0.000 1.892 153 A HA -0.218 4.102 4.320 0.000 0.000 0.218 153 A C 2.401 180.003 177.584 0.031 0.000 1.188 153 A CA 2.179 54.327 52.037 0.186 0.000 0.631 153 A CB -0.884 18.238 19.000 0.205 0.000 0.822 153 A HN 0.383 nan 8.150 nan 0.000 0.447 154 A N -0.790 122.060 122.820 0.049 0.000 1.933 154 A HA -0.216 4.104 4.320 0.000 0.000 0.218 154 A C 2.103 179.704 177.584 0.028 0.000 1.175 154 A CA 1.645 53.748 52.037 0.109 0.000 0.628 154 A CB -0.531 18.616 19.000 0.245 0.000 0.814 154 A HN 0.706 nan 8.150 nan 0.000 0.444 155 Q N -2.337 117.300 119.800 -0.273 0.000 2.172 155 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 155 Q C 1.937 177.927 176.000 -0.017 0.000 0.964 155 Q CA 1.392 56.997 55.803 -0.330 0.000 0.855 155 Q CB -0.281 28.134 28.738 -0.539 0.000 0.918 155 Q HN 0.842 nan 8.270 nan 0.000 0.444 156 Y N 1.567 121.836 120.300 -0.051 0.000 2.200 156 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 156 Y C 2.255 178.182 175.900 0.044 0.000 1.137 156 Y CA 1.487 59.608 58.100 0.035 0.000 1.163 156 Y CB -0.011 38.350 38.460 -0.165 0.000 0.988 156 Y HN 0.015 nan 8.280 nan 0.000 0.518 157 V N -1.480 118.494 119.914 0.101 0.000 2.626 157 V HA -0.133 3.987 4.120 0.000 0.000 0.252 157 V C 2.219 178.332 176.094 0.032 0.000 1.067 157 V CA 1.591 63.928 62.300 0.061 0.000 1.081 157 V CB -1.679 30.176 31.823 0.053 0.000 0.686 157 V HN 0.392 nan 8.190 nan 0.000 0.468 158 A N 0.587 123.452 122.820 0.075 0.000 1.968 158 A HA 0.372 4.692 4.320 0.000 0.000 0.217 158 A C 2.252 179.811 177.584 -0.042 0.000 1.169 158 A CA 1.546 53.642 52.037 0.099 0.000 0.638 158 A CB -0.668 18.528 19.000 0.325 0.000 0.812 158 A HN 0.988 nan 8.150 nan 0.000 0.446 159 A N -1.652 121.046 122.820 -0.202 0.000 2.307 159 A HA 0.261 4.581 4.320 0.000 0.000 0.218 159 A C 0.440 177.501 177.584 -0.871 0.000 1.228 159 A CA -0.025 51.725 52.037 -0.477 0.000 0.857 159 A CB -0.124 18.542 19.000 -0.557 0.000 0.897 159 A HN 0.492 nan 8.150 nan 0.000 0.495 160 H N -0.302 118.619 119.070 -0.249 0.000 2.600 160 H HA 0.216 4.772 4.556 0.000 0.000 0.224 160 H C -3.085 172.171 175.328 -0.120 0.000 1.413 160 H CA -1.950 53.947 56.048 -0.251 0.000 1.401 160 H CB -0.005 29.450 29.762 -0.512 0.000 1.772 160 H HN 0.164 nan 8.280 nan 0.000 0.528 161 P HA 0.067 nan 4.420 nan 0.000 0.264 161 P C 1.194 178.510 177.300 0.027 0.000 1.193 161 P CA 1.497 64.602 63.100 0.009 0.000 0.763 161 P CB 0.735 32.433 31.700 -0.004 0.000 0.810 162 G N 1.812 110.628 108.800 0.026 0.000 2.213 162 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 162 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 162 G C -0.087 174.832 174.900 0.032 0.000 0.992 162 G CA -0.357 44.759 45.100 0.026 0.000 0.632 162 G HN 0.548 nan 8.290 nan 0.000 0.511 163 E N 0.088 120.316 120.200 0.046 0.000 2.183 163 E HA 0.577 4.927 4.350 0.000 0.000 0.271 163 E C -0.020 176.597 176.600 0.029 0.000 0.919 163 E CA -0.541 55.891 56.400 0.055 0.000 0.781 163 E CB 2.782 32.554 29.700 0.120 0.000 1.140 163 E HN 0.697 nan 8.360 nan 0.000 0.402 164 V N -0.974 118.930 119.914 -0.017 0.000 2.769 164 V HA 0.522 4.642 4.120 0.000 0.000 0.312 164 V C -0.387 175.603 176.094 -0.173 0.000 1.061 164 V CA -1.024 61.237 62.300 -0.064 0.000 0.931 164 V CB 1.468 33.271 31.823 -0.034 0.000 1.010 164 V HN 0.759 nan 8.190 nan 0.000 0.433 165 C N 5.046 124.188 119.300 -0.263 0.000 2.265 165 C HA 0.623 5.083 4.460 0.000 0.000 0.332 165 C C -1.516 173.398 174.990 -0.127 0.000 1.248 165 C CA -0.475 58.277 59.018 -0.444 0.000 1.727 165 C CB -0.191 27.149 27.740 -0.667 0.000 2.348 165 C HN 0.851 nan 8.230 nan 0.000 0.519 166 P HA 0.286 nan 4.420 nan 0.000 0.274 166 P C -0.276 177.088 177.300 0.107 0.000 1.260 166 P CA -0.184 62.949 63.100 0.056 0.000 0.793 166 P CB 0.453 32.202 31.700 0.082 0.000 1.048 167 A N 0.640 123.508 122.820 0.079 0.000 2.462 167 A HA 0.170 4.490 4.320 0.000 0.000 0.243 167 A C 0.371 178.011 177.584 0.094 0.000 1.076 167 A CA 0.067 52.151 52.037 0.078 0.000 0.773 167 A CB -0.769 18.261 19.000 0.050 0.000 1.010 167 A HN 0.649 nan 8.150 nan 0.000 0.493 168 K N -0.632 119.822 120.400 0.090 0.000 3.281 168 K HA -0.187 4.133 4.320 0.000 0.000 0.295 168 K C -0.471 176.172 176.600 0.071 0.000 1.233 168 K CA 1.157 57.480 56.287 0.060 0.000 0.866 168 K CB -1.888 30.628 32.500 0.026 0.000 1.265 168 K HN 0.746 nan 8.250 nan 0.000 0.482 169 W N 2.227 123.499 121.300 -0.047 0.000 2.202 169 W HA 0.271 4.931 4.660 0.000 0.000 0.332 169 W C 0.014 176.484 176.519 -0.081 0.000 1.263 169 W CA 0.473 57.772 57.345 -0.076 0.000 1.223 169 W CB 0.612 30.016 29.460 -0.094 0.000 1.128 169 W HN -0.053 nan 8.180 nan 0.000 0.573 170 K N 3.715 123.376 120.400 -1.232 0.000 2.551 170 K HA 0.126 4.446 4.320 0.000 0.000 0.269 170 K C -0.948 174.580 176.600 -1.787 0.000 0.949 170 K CA -1.108 54.469 56.287 -1.184 0.000 0.849 170 K CB 2.109 34.283 32.500 -0.543 0.000 1.411 170 K HN 0.465 nan 8.250 nan 0.000 0.432 171 E N 0.094 119.552 120.200 -1.237 0.000 2.604 171 E HA -0.115 4.235 4.350 0.000 0.000 0.267 171 E C 0.884 177.178 176.600 -0.510 0.000 0.970 171 E CA 1.545 57.505 56.400 -0.734 0.000 0.956 171 E CB 0.057 29.595 29.700 -0.271 0.000 0.939 171 E HN 0.883 nan 8.360 nan 0.000 0.465 172 G N 2.392 111.023 108.800 -0.282 0.000 2.205 172 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 172 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 172 G C 0.182 174.972 174.900 -0.183 0.000 0.980 172 G CA 0.526 45.526 45.100 -0.167 0.000 0.632 172 G HN 0.569 nan 8.290 nan 0.000 0.533 173 E N 0.293 120.290 120.200 -0.338 0.000 2.322 173 E HA 0.610 4.960 4.350 0.000 0.000 0.257 173 E C 0.685 177.296 176.600 0.020 0.000 1.155 173 E CA -0.292 55.975 56.400 -0.220 0.000 0.936 173 E CB 0.757 30.216 29.700 -0.402 0.000 1.130 173 E HN 0.636 nan 8.360 nan 0.000 0.465 174 A N 1.250 124.104 122.820 0.056 0.000 2.454 174 A HA 0.260 4.581 4.320 0.000 0.000 0.260 174 A C 0.283 177.968 177.584 0.168 0.000 1.106 174 A CA -0.204 51.889 52.037 0.094 0.000 0.780 174 A CB -0.144 18.887 19.000 0.052 0.000 1.044 174 A HN 0.555 nan 8.150 nan 0.000 0.498 175 T N 0.664 115.274 114.554 0.092 0.000 2.937 175 T HA 0.739 5.089 4.350 0.000 0.000 0.283 175 T C -0.163 174.539 174.700 0.005 0.000 1.012 175 T CA -0.782 61.312 62.100 -0.011 0.000 0.997 175 T CB 0.714 69.516 68.868 -0.111 0.000 1.136 175 T HN 0.429 nan 8.240 nan 0.000 0.551 176 L N 0.604 121.815 121.223 -0.020 0.000 2.330 176 L HA 0.731 5.071 4.340 0.000 0.000 0.271 176 L C -0.085 176.789 176.870 0.007 0.000 1.013 176 L CA -1.478 53.363 54.840 0.001 0.000 0.816 176 L CB 1.907 43.964 42.059 -0.003 0.000 1.287 176 L HN 0.958 nan 8.230 nan 0.000 0.435 177 A N 2.899 125.727 122.820 0.014 0.000 2.431 177 A HA 0.671 4.991 4.320 0.000 0.000 0.318 177 A C -2.482 175.110 177.584 0.014 0.000 1.330 177 A CA -1.389 50.658 52.037 0.018 0.000 0.804 177 A CB 0.099 19.112 19.000 0.022 0.000 1.135 177 A HN 0.395 nan 8.150 nan 0.000 0.483 178 P HA 0.228 nan 4.420 nan 0.000 0.264 178 P C 0.257 177.563 177.300 0.010 0.000 1.183 178 P CA 0.707 63.813 63.100 0.010 0.000 0.763 178 P CB 0.777 32.482 31.700 0.009 0.000 0.807 179 S N 1.427 117.132 115.700 0.009 0.000 2.683 179 S HA 0.252 4.722 4.470 0.000 0.000 0.269 179 S C 0.286 174.891 174.600 0.008 0.000 1.165 179 S CA -0.848 57.358 58.200 0.009 0.000 0.840 179 S CB 0.407 63.612 63.200 0.009 0.000 1.169 179 S HN 0.288 nan 8.310 nan 0.000 0.490 180 L N 0.838 122.065 121.223 0.007 0.000 2.095 180 L HA 0.105 4.445 4.340 0.000 0.000 0.204 180 L C 2.150 179.024 176.870 0.007 0.000 1.080 180 L CA 1.945 56.788 54.840 0.006 0.000 0.759 180 L CB -0.410 41.653 42.059 0.006 0.000 0.914 180 L HN 0.951 nan 8.230 nan 0.000 0.439 181 D N -0.101 120.304 120.400 0.007 0.000 2.263 181 D HA -0.197 4.443 4.640 0.000 0.000 0.208 181 D C 2.016 178.321 176.300 0.007 0.000 0.971 181 D CA 0.982 54.986 54.000 0.007 0.000 0.867 181 D CB 0.140 40.944 40.800 0.007 0.000 0.929 181 D HN 0.423 nan 8.370 nan 0.000 0.492 182 L N 0.672 121.900 121.223 0.008 0.000 2.554 182 L HA 0.049 4.389 4.340 0.000 0.000 0.226 182 L C 0.329 177.203 176.870 0.008 0.000 1.137 182 L CA -0.119 54.726 54.840 0.008 0.000 0.863 182 L CB 0.557 42.621 42.059 0.009 0.000 0.985 182 L HN -0.178 nan 8.230 nan 0.000 0.451 183 V N 0.675 120.593 119.914 0.007 0.000 2.446 183 V HA 0.273 4.393 4.120 0.000 0.000 0.276 183 V C 1.250 177.348 176.094 0.006 0.000 1.030 183 V CA 0.948 63.252 62.300 0.007 0.000 1.033 183 V CB 0.352 32.179 31.823 0.006 0.000 0.993 183 V HN 0.609 nan 8.190 nan 0.000 0.477 184 G N 4.380 113.184 108.800 0.007 0.000 2.258 184 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 184 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 184 G C 0.985 175.889 174.900 0.007 0.000 1.006 184 G CA 0.465 45.569 45.100 0.006 0.000 0.620 184 G HN 0.592 nan 8.290 nan 0.000 0.511 185 K N 0.391 120.795 120.400 0.007 0.000 1.968 185 K HA 0.241 4.561 4.320 0.000 0.000 0.215 185 K C 1.795 178.400 176.600 0.008 0.000 1.040 185 K CA 0.948 57.240 56.287 0.008 0.000 0.959 185 K CB -0.276 32.229 32.500 0.008 0.000 0.740 185 K HN 0.510 nan 8.250 nan 0.000 0.443 186 I N 0.000 120.576 120.570 0.009 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.011 0.000 1.566 186 I CB 0.000 38.007 38.000 0.012 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494