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 161l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTASLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.778 176.300 -0.870 0.000 1.140 1 M CA 0.000 54.792 55.300 -0.847 0.000 0.988 1 M CB 0.000 31.693 32.600 -1.511 0.000 1.302 2 N N 1.691 119.967 118.700 -0.707 0.000 3.039 2 N HA 0.486 5.225 4.740 -0.001 0.000 0.257 2 N C -0.058 175.290 175.510 -0.271 0.000 1.497 2 N CA -0.637 52.200 53.050 -0.354 0.000 0.861 2 N CB 0.238 38.683 38.487 -0.070 0.000 1.479 2 N HN 0.609 nan 8.380 nan 0.000 0.547 3 I N -0.309 120.222 120.570 -0.065 0.000 2.194 3 I HA -0.081 4.088 4.170 -0.001 0.000 0.246 3 I C 1.172 177.150 176.117 -0.232 0.000 1.093 3 I CA 1.523 62.732 61.300 -0.151 0.000 1.355 3 I CB -0.534 37.335 38.000 -0.217 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.900 120.772 119.950 -0.131 0.000 2.113 4 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 4 F C 2.512 178.356 175.800 0.074 0.000 1.103 4 F CA 1.842 59.818 58.000 -0.040 0.000 1.248 4 F CB -0.696 38.254 39.000 -0.083 0.000 0.999 4 F HN 0.117 nan 8.300 nan 0.000 0.475 5 E N -0.187 120.082 120.200 0.114 0.000 2.106 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 5 E C 2.211 178.752 176.600 -0.099 0.000 0.984 5 E CA 1.239 57.630 56.400 -0.015 0.000 0.806 5 E CB -0.281 29.332 29.700 -0.144 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.718 120.178 119.600 -0.234 0.000 2.067 6 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 6 M C 2.126 178.341 176.300 -0.143 0.000 1.069 6 M CA 1.552 56.632 55.300 -0.367 0.000 1.117 6 M CB -0.013 32.321 32.600 -0.444 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.290 120.878 121.223 -0.091 0.000 2.201 7 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 7 L C 2.579 179.410 176.870 -0.066 0.000 1.105 7 L CA 0.791 55.579 54.840 -0.086 0.000 0.775 7 L CB -0.571 41.365 42.059 -0.206 0.000 0.913 7 L HN 0.320 nan 8.230 nan 0.000 0.440 8 R N 0.841 121.333 120.500 -0.013 0.000 2.115 8 R HA -0.118 4.222 4.340 -0.001 0.000 0.230 8 R C 1.961 178.232 176.300 -0.047 0.000 1.111 8 R CA 1.562 57.595 56.100 -0.111 0.000 0.976 8 R CB -0.494 29.792 30.300 -0.024 0.000 0.870 8 R HN 0.281 nan 8.270 nan 0.000 0.445 9 I N 0.330 120.912 120.570 0.019 0.000 2.202 9 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 9 I C 1.424 177.592 176.117 0.084 0.000 1.091 9 I CA 1.515 62.859 61.300 0.073 0.000 1.368 9 I CB -0.280 37.827 38.000 0.178 0.000 1.058 9 I HN 0.171 nan 8.210 nan 0.000 0.410 10 D N 0.483 120.958 120.400 0.125 0.000 2.144 10 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 10 D C 2.039 178.389 176.300 0.084 0.000 0.978 10 D CA 1.139 55.216 54.000 0.129 0.000 0.833 10 D CB -0.061 40.849 40.800 0.183 0.000 0.961 10 D HN 0.372 nan 8.370 nan 0.000 0.470 11 E N -0.038 120.187 120.200 0.043 0.000 2.307 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.195 11 E C 1.385 177.990 176.600 0.008 0.000 0.975 11 E CA 0.488 56.925 56.400 0.062 0.000 0.878 11 E CB 0.774 30.516 29.700 0.069 0.000 0.845 11 E HN 0.196 nan 8.360 nan 0.000 0.488 12 G N 1.588 110.360 108.800 -0.047 0.000 2.782 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.228 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.228 12 G C -0.988 173.851 174.900 -0.101 0.000 1.372 12 G CA -0.157 44.896 45.100 -0.078 0.000 0.862 12 G HN 0.188 nan 8.290 nan 0.000 0.547 13 L N -0.341 120.819 121.223 -0.105 0.000 2.438 13 L HA 0.899 5.238 4.340 -0.001 0.000 0.270 13 L C -0.168 176.649 176.870 -0.088 0.000 0.972 13 L CA -0.658 54.132 54.840 -0.082 0.000 0.831 13 L CB 1.793 43.807 42.059 -0.075 0.000 1.273 13 L HN 0.812 nan 8.230 nan 0.000 0.405 14 R N 5.250 125.721 120.500 -0.048 0.000 2.538 14 R HA 0.486 4.825 4.340 -0.001 0.000 0.292 14 R C -0.157 176.197 176.300 0.091 0.000 1.008 14 R CA -0.652 55.419 56.100 -0.047 0.000 0.896 14 R CB 1.853 31.991 30.300 -0.270 0.000 1.187 14 R HN 0.744 nan 8.270 nan 0.000 0.440 15 L N 1.720 122.980 121.223 0.062 0.000 2.607 15 L HA 0.236 4.576 4.340 -0.001 0.000 0.228 15 L C 0.219 177.144 176.870 0.092 0.000 1.123 15 L CA 0.601 55.485 54.840 0.074 0.000 0.890 15 L CB -0.079 42.004 42.059 0.040 0.000 1.103 15 L HN 0.285 nan 8.230 nan 0.000 0.468 16 K N 0.609 121.084 120.400 0.126 0.000 2.328 16 K HA 0.495 4.814 4.320 -0.001 0.000 0.246 16 K C -0.366 176.366 176.600 0.221 0.000 0.955 16 K CA -1.022 55.344 56.287 0.131 0.000 0.817 16 K CB 2.849 35.410 32.500 0.101 0.000 1.208 16 K HN -0.110 nan 8.250 nan 0.000 0.432 17 I N 3.066 123.727 120.570 0.152 0.000 2.845 17 I HA -0.140 4.029 4.170 -0.001 0.000 0.296 17 I C -0.182 176.091 176.117 0.260 0.000 1.216 17 I CA 0.586 61.972 61.300 0.144 0.000 1.438 17 I CB -0.340 37.677 38.000 0.028 0.000 1.342 17 I HN 0.549 nan 8.210 nan 0.000 0.577 18 Y N 4.396 124.808 120.300 0.187 0.000 2.677 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 18 Y C -1.195 174.813 175.900 0.180 0.000 1.154 18 Y CA -1.659 56.541 58.100 0.167 0.000 1.070 18 Y CB 0.891 39.407 38.460 0.094 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.235 122.729 120.400 0.157 0.000 2.185 19 K HA 0.224 4.544 4.320 -0.001 0.000 0.269 19 K C -0.867 175.777 176.600 0.074 0.000 0.987 19 K CA -0.811 55.448 56.287 -0.047 0.000 0.865 19 K CB 1.122 33.535 32.500 -0.144 0.000 1.090 19 K HN 0.840 nan 8.250 nan 0.000 0.450 20 D N 0.686 121.066 120.400 -0.033 0.000 2.440 20 D HA -0.072 4.567 4.640 -0.001 0.000 0.269 20 D C 1.203 177.509 176.300 0.010 0.000 1.249 20 D CA -0.201 53.848 54.000 0.081 0.000 1.055 20 D CB -0.029 40.819 40.800 0.079 0.000 1.104 20 D HN 0.555 nan 8.370 nan 0.000 0.561 21 T N -2.810 111.764 114.554 0.034 0.000 2.849 21 T HA -0.160 4.189 4.350 -0.001 0.000 0.270 21 T C 1.030 175.677 174.700 -0.089 0.000 1.066 21 T CA 1.058 63.153 62.100 -0.008 0.000 1.130 21 T CB -0.267 68.618 68.868 0.028 0.000 0.864 21 T HN 0.417 nan 8.240 nan 0.000 0.481 22 E N 0.800 120.889 120.200 -0.184 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.195 22 E C 1.598 177.826 176.600 -0.619 0.000 1.039 22 E CA 0.548 56.717 56.400 -0.384 0.000 0.881 22 E CB 0.188 29.585 29.700 -0.504 0.000 0.970 22 E HN 0.745 nan 8.360 nan 0.000 0.486 23 G N 1.201 109.732 108.800 -0.449 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G C -0.331 174.276 174.900 -0.487 0.000 0.984 23 G CA -0.112 44.734 45.100 -0.423 0.000 0.660 23 G HN 0.127 nan 8.290 nan 0.000 0.525 24 Y N -0.339 119.844 120.300 -0.196 0.000 2.352 24 Y HA 0.651 5.200 4.550 -0.001 0.000 0.326 24 Y C 0.681 176.423 175.900 -0.264 0.000 1.166 24 Y CA -2.117 55.841 58.100 -0.235 0.000 1.182 24 Y CB 0.521 38.909 38.460 -0.121 0.000 1.216 24 Y HN 0.152 nan 8.280 nan 0.000 0.474 25 Y N 1.375 121.726 120.300 0.085 0.000 2.544 25 Y HA 0.292 4.841 4.550 -0.001 0.000 0.330 25 Y C 0.662 176.478 175.900 -0.140 0.000 1.136 25 Y CA 0.196 58.263 58.100 -0.055 0.000 1.417 25 Y CB 0.199 38.646 38.460 -0.021 0.000 1.229 25 Y HN 0.525 nan 8.280 nan 0.000 0.532 26 T N 4.222 118.668 114.554 -0.179 0.000 2.812 26 T HA 0.735 5.084 4.350 -0.001 0.000 0.294 26 T C -1.295 173.169 174.700 -0.393 0.000 1.159 26 T CA -0.725 61.174 62.100 -0.334 0.000 1.008 26 T CB 2.160 70.694 68.868 -0.557 0.000 1.289 26 T HN 0.499 nan 8.240 nan 0.000 0.514 27 I N -0.755 119.771 120.570 -0.073 0.000 3.066 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.307 27 I C 0.417 176.724 176.117 0.316 0.000 1.366 27 I CA 0.454 61.866 61.300 0.186 0.000 0.972 27 I CB 1.607 39.697 38.000 0.150 0.000 1.307 27 I HN 0.961 nan 8.210 nan 0.000 0.470 28 G N 4.131 113.117 108.800 0.309 0.000 2.531 28 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.274 28 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.274 28 G C -0.176 174.831 174.900 0.178 0.000 1.159 28 G CA 0.221 45.437 45.100 0.193 0.000 0.969 28 G HN 0.788 nan 8.290 nan 0.000 0.554 29 I N 2.664 123.291 120.570 0.094 0.000 2.318 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 29 I C 1.404 177.646 176.117 0.209 0.000 1.127 29 I CA 0.752 62.024 61.300 -0.046 0.000 1.243 29 I CB 0.171 37.807 38.000 -0.608 0.000 1.498 29 I HN 1.858 nan 8.210 nan 0.000 0.535 30 G N 2.846 111.839 108.800 0.323 0.000 2.198 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G C 0.144 175.206 174.900 0.271 0.000 1.025 30 G CA -0.007 45.319 45.100 0.375 0.000 0.769 30 G HN 0.753 nan 8.290 nan 0.000 0.507 31 H N -0.314 118.854 119.070 0.163 0.000 2.911 31 H HA 0.521 5.076 4.556 -0.001 0.000 0.273 31 H C 0.708 176.036 175.328 0.001 0.000 1.157 31 H CA -0.761 55.328 56.048 0.069 0.000 1.402 31 H CB 0.362 30.185 29.762 0.101 0.000 1.463 31 H HN 0.395 nan 8.280 nan 0.000 0.475 32 L N 5.592 126.555 121.223 -0.433 0.000 2.462 32 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 32 L C -0.136 176.553 176.870 -0.302 0.000 1.166 32 L CA 0.459 55.129 54.840 -0.284 0.000 0.880 32 L CB 0.306 42.229 42.059 -0.225 0.000 1.142 32 L HN 0.855 nan 8.230 nan 0.000 0.473 33 L N 3.140 124.307 121.223 -0.094 0.000 2.200 33 L HA 0.256 4.595 4.340 -0.001 0.000 0.200 33 L C 0.791 177.643 176.870 -0.030 0.000 1.072 33 L CA 0.761 55.596 54.840 -0.009 0.000 0.787 33 L CB -0.004 42.093 42.059 0.063 0.000 0.957 33 L HN 0.812 nan 8.230 nan 0.000 0.459 34 T N -1.943 112.596 114.554 -0.024 0.000 2.907 34 T HA 0.178 4.527 4.350 -0.001 0.000 0.344 34 T C -0.462 174.172 174.700 -0.110 0.000 1.675 34 T CA -0.644 61.423 62.100 -0.054 0.000 1.076 34 T CB 1.432 70.308 68.868 0.013 0.000 1.483 34 T HN -0.015 nan 8.240 nan 0.000 0.487 35 K N 1.060 121.308 120.400 -0.254 0.000 2.393 35 K HA 0.200 4.519 4.320 -0.001 0.000 0.193 35 K C 0.952 177.492 176.600 -0.100 0.000 1.026 35 K CA -0.052 55.948 56.287 -0.479 0.000 1.064 35 K CB 0.338 32.421 32.500 -0.695 0.000 0.833 35 K HN 0.476 nan 8.250 nan 0.000 0.521 36 S N 1.845 117.545 115.700 0.000 0.000 2.572 36 S HA 0.104 4.573 4.470 -0.001 0.000 0.279 36 S C -1.863 172.844 174.600 0.177 0.000 1.341 36 S CA -1.286 56.957 58.200 0.073 0.000 1.043 36 S CB 0.677 63.910 63.200 0.055 0.000 0.887 36 S HN -0.052 nan 8.310 nan 0.000 0.516 37 P HA 0.138 nan 4.420 nan 0.000 0.249 37 P C -0.140 177.337 177.300 0.295 0.000 1.229 37 P CA 0.122 63.339 63.100 0.195 0.000 0.788 37 P CB -0.012 31.755 31.700 0.113 0.000 1.072 38 S N 0.383 116.226 115.700 0.237 0.000 2.457 38 S HA 0.237 4.707 4.470 -0.001 0.000 0.289 38 S C 0.979 175.592 174.600 0.021 0.000 1.163 38 S CA -0.696 57.588 58.200 0.139 0.000 1.078 38 S CB 0.402 63.638 63.200 0.060 0.000 0.987 38 S HN -0.129 nan 8.310 nan 0.000 0.482 39 L N 5.887 127.045 121.223 -0.108 0.000 2.093 39 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 39 L C 1.808 178.523 176.870 -0.259 0.000 1.085 39 L CA 1.880 56.461 54.840 -0.431 0.000 0.755 39 L CB -0.854 41.020 42.059 -0.309 0.000 0.904 39 L HN 0.669 nan 8.230 nan 0.000 0.435 40 N N 0.001 118.627 118.700 -0.123 0.000 2.188 40 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 40 N C 1.846 177.310 175.510 -0.076 0.000 1.018 40 N CA 1.374 54.373 53.050 -0.086 0.000 0.858 40 N CB -0.364 38.097 38.487 -0.043 0.000 0.989 40 N HN 0.506 nan 8.380 nan 0.000 0.426 41 A N 0.468 123.253 122.820 -0.058 0.000 1.940 41 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 41 A C 2.262 179.817 177.584 -0.049 0.000 1.176 41 A CA 1.920 53.938 52.037 -0.032 0.000 0.631 41 A CB -0.817 18.185 19.000 0.004 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.475 122.277 122.820 -0.114 0.000 1.929 42 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 42 A C 2.099 179.625 177.584 -0.097 0.000 1.176 42 A CA 1.688 53.654 52.037 -0.119 0.000 0.628 42 A CB -0.348 18.451 19.000 -0.335 0.000 0.816 42 A HN 0.516 nan 8.150 nan 0.000 0.444 43 K N -0.295 120.030 120.400 -0.124 0.000 2.097 43 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 43 K C 2.434 179.009 176.600 -0.043 0.000 1.050 43 K CA 1.343 57.583 56.287 -0.079 0.000 0.938 43 K CB -0.155 32.297 32.500 -0.080 0.000 0.718 43 K HN 0.486 nan 8.250 nan 0.000 0.442 44 S N 0.911 116.587 115.700 -0.039 0.000 2.368 44 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 44 S C 1.782 176.376 174.600 -0.009 0.000 1.029 44 S CA 1.125 59.312 58.200 -0.021 0.000 0.988 44 S CB -0.083 63.106 63.200 -0.019 0.000 0.838 44 S HN 0.185 nan 8.310 nan 0.000 0.462 45 E N 0.856 121.052 120.200 -0.006 0.000 2.106 45 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 45 E C 2.061 178.676 176.600 0.025 0.000 0.984 45 E CA 0.823 57.231 56.400 0.014 0.000 0.806 45 E CB -0.575 29.137 29.700 0.021 0.000 0.750 45 E HN 0.519 nan 8.360 nan 0.000 0.458 46 L N 1.789 123.022 121.223 0.016 0.000 2.046 46 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 46 L C 1.497 178.370 176.870 0.005 0.000 1.077 46 L CA 1.882 56.733 54.840 0.019 0.000 0.747 46 L CB -0.385 41.679 42.059 0.010 0.000 0.896 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.249 120.149 120.400 -0.002 0.000 2.144 47 D HA -0.224 4.415 4.640 -0.001 0.000 0.200 47 D C 2.092 178.391 176.300 -0.002 0.000 0.978 47 D CA 1.542 55.540 54.000 -0.004 0.000 0.833 47 D CB -0.119 40.677 40.800 -0.007 0.000 0.961 47 D HN 0.482 nan 8.370 nan 0.000 0.470 48 K N 0.818 121.218 120.400 0.002 0.000 2.148 48 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 48 K C 1.896 178.499 176.600 0.005 0.000 1.050 48 K CA 1.231 57.520 56.287 0.004 0.000 0.942 48 K CB 0.021 32.525 32.500 0.006 0.000 0.724 48 K HN 0.011 nan 8.250 nan 0.000 0.446 49 A N 0.923 123.748 122.820 0.008 0.000 1.968 49 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 49 A C 1.935 179.503 177.584 -0.026 0.000 1.169 49 A CA 0.865 52.899 52.037 -0.005 0.000 0.638 49 A CB -0.185 18.810 19.000 -0.009 0.000 0.812 49 A HN 0.305 nan 8.150 nan 0.000 0.446 50 I N -1.519 119.038 120.570 -0.022 0.000 2.867 50 I HA 0.128 4.298 4.170 -0.001 0.000 0.265 50 I C 1.824 177.935 176.117 -0.011 0.000 1.162 50 I CA 1.338 62.626 61.300 -0.020 0.000 1.471 50 I CB -1.234 36.756 38.000 -0.016 0.000 1.123 50 I HN 0.515 nan 8.210 nan 0.000 0.440 51 G N 2.487 111.283 108.800 -0.007 0.000 2.132 51 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.228 51 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.228 51 G C 0.369 175.267 174.900 -0.004 0.000 1.000 51 G CA 0.378 45.475 45.100 -0.004 0.000 0.693 51 G HN 0.567 nan 8.290 nan 0.000 0.515 52 R N -1.980 118.518 120.500 -0.004 0.000 2.752 52 R HA 0.598 4.937 4.340 -0.001 0.000 0.271 52 R C -1.040 175.258 176.300 -0.004 0.000 1.026 52 R CA -1.100 54.998 56.100 -0.003 0.000 0.901 52 R CB 0.370 30.668 30.300 -0.002 0.000 1.243 52 R HN -0.006 nan 8.270 nan 0.000 0.463 53 N N 0.711 119.409 118.700 -0.004 0.000 2.402 53 N HA 0.047 4.786 4.740 -0.001 0.000 0.252 53 N C 0.565 176.073 175.510 -0.004 0.000 1.118 53 N CA 0.243 53.290 53.050 -0.005 0.000 0.945 53 N CB 1.379 39.863 38.487 -0.004 0.000 1.147 53 N HN 0.704 nan 8.380 nan 0.000 0.495 54 T N 0.045 114.596 114.554 -0.005 0.000 3.035 54 T HA 0.032 4.381 4.350 -0.001 0.000 0.259 54 T C 0.914 175.612 174.700 -0.003 0.000 1.078 54 T CA 0.131 62.229 62.100 -0.002 0.000 1.132 54 T CB -0.101 68.767 68.868 0.000 0.000 0.900 54 T HN 0.497 nan 8.240 nan 0.000 0.480 55 N N 0.812 119.507 118.700 -0.008 0.000 2.741 55 N HA -0.169 4.570 4.740 -0.001 0.000 0.251 55 N C 0.966 176.471 175.510 -0.008 0.000 1.112 55 N CA 1.515 54.560 53.050 -0.009 0.000 0.750 55 N CB -1.571 36.913 38.487 -0.005 0.000 1.119 55 N HN 1.129 nan 8.380 nan 0.000 0.561 56 G N -3.088 105.706 108.800 -0.009 0.000 2.184 56 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.264 56 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.264 56 G C -0.047 174.865 174.900 0.019 0.000 0.975 56 G CA 0.487 45.584 45.100 -0.005 0.000 0.642 56 G HN 0.784 nan 8.290 nan 0.000 0.536 57 V N 1.842 121.767 119.914 0.019 0.000 2.680 57 V HA 0.812 4.931 4.120 -0.001 0.000 0.309 57 V C 0.539 176.648 176.094 0.025 0.000 1.052 57 V CA -0.401 61.916 62.300 0.029 0.000 0.908 57 V CB 1.867 33.703 31.823 0.023 0.000 1.001 57 V HN 0.700 nan 8.190 nan 0.000 0.431 58 I N 0.607 121.197 120.570 0.033 0.000 3.145 58 I HA 0.861 5.030 4.170 -0.001 0.000 0.313 58 I C 0.192 176.324 176.117 0.025 0.000 1.122 58 I CA -0.647 60.669 61.300 0.026 0.000 0.987 58 I CB 2.470 40.487 38.000 0.028 0.000 1.236 58 I HN 0.654 nan 8.210 nan 0.000 0.453 59 T N -0.935 113.631 114.554 0.020 0.000 2.881 59 T HA 0.307 4.657 4.350 -0.001 0.000 0.278 59 T C 0.781 175.494 174.700 0.022 0.000 0.982 59 T CA -0.375 61.735 62.100 0.018 0.000 0.989 59 T CB 1.761 70.636 68.868 0.012 0.000 1.058 59 T HN 0.902 nan 8.240 nan 0.000 0.529 60 K N 0.234 120.645 120.400 0.018 0.000 2.032 60 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 60 K C 1.709 178.326 176.600 0.029 0.000 1.048 60 K CA 2.024 58.324 56.287 0.021 0.000 0.927 60 K CB -0.475 32.033 32.500 0.013 0.000 0.712 60 K HN 0.696 nan 8.250 nan 0.000 0.441 61 D N 0.351 120.764 120.400 0.022 0.000 2.123 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 61 D C 1.628 177.947 176.300 0.032 0.000 0.992 61 D CA 1.331 55.346 54.000 0.025 0.000 0.833 61 D CB 0.117 40.925 40.800 0.014 0.000 0.954 61 D HN 0.326 nan 8.370 nan 0.000 0.455 62 E N -0.197 120.019 120.200 0.026 0.000 2.072 62 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 62 E C 2.079 178.700 176.600 0.035 0.000 0.985 62 E CA 0.924 57.337 56.400 0.021 0.000 0.801 62 E CB -0.071 29.636 29.700 0.012 0.000 0.750 62 E HN 0.251 nan 8.360 nan 0.000 0.452 63 A N 1.286 124.135 122.820 0.048 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 63 A C 1.889 179.554 177.584 0.134 0.000 1.181 63 A CA 1.520 53.601 52.037 0.073 0.000 0.623 63 A CB -0.399 18.638 19.000 0.060 0.000 0.818 63 A HN 0.163 nan 8.150 nan 0.000 0.443 64 E N -0.647 119.634 120.200 0.135 0.000 2.150 64 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 64 E C 2.028 178.751 176.600 0.205 0.000 0.985 64 E CA 1.241 57.770 56.400 0.216 0.000 0.814 64 E CB -0.072 29.712 29.700 0.141 0.000 0.752 64 E HN 0.681 nan 8.360 nan 0.000 0.466 65 K N 0.997 121.467 120.400 0.118 0.000 2.057 65 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 65 K C 2.047 178.710 176.600 0.105 0.000 1.050 65 K CA 0.746 57.085 56.287 0.086 0.000 0.935 65 K CB 0.033 32.557 32.500 0.040 0.000 0.715 65 K HN 0.060 nan 8.250 nan 0.000 0.439 66 L N 0.264 121.537 121.223 0.084 0.000 2.046 66 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 66 L C 2.440 179.469 176.870 0.265 0.000 1.077 66 L CA 1.002 55.867 54.840 0.042 0.000 0.747 66 L CB -0.535 41.434 42.059 -0.150 0.000 0.896 66 L HN 0.232 nan 8.230 nan 0.000 0.432 67 F N 1.487 121.535 119.950 0.165 0.000 2.102 67 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 67 F C 2.465 178.455 175.800 0.316 0.000 1.105 67 F CA 1.384 59.552 58.000 0.281 0.000 1.239 67 F CB -0.584 38.568 39.000 0.253 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.548 119.393 118.700 0.242 0.000 2.104 68 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 68 N C 1.844 177.433 175.510 0.132 0.000 1.024 68 N CA 1.727 54.877 53.050 0.166 0.000 0.853 68 N CB -0.528 38.021 38.487 0.103 0.000 1.008 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 Q N 0.272 120.151 119.800 0.132 0.000 2.119 69 Q HA -0.096 4.244 4.340 -0.001 0.000 0.201 69 Q C 1.110 177.181 176.000 0.119 0.000 0.972 69 Q CA 0.980 56.845 55.803 0.103 0.000 0.847 69 Q CB 0.003 28.793 28.738 0.087 0.000 0.903 69 Q HN 0.319 nan 8.270 nan 0.000 0.433 70 D N 0.048 120.568 120.400 0.200 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 70 D C 1.970 178.402 176.300 0.219 0.000 0.978 70 D CA 0.855 54.986 54.000 0.218 0.000 0.833 70 D CB -0.071 40.943 40.800 0.358 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.915 120.919 119.914 0.150 0.000 2.358 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 71 V C 2.100 178.169 176.094 -0.043 0.000 1.047 71 V CA 1.769 64.029 62.300 -0.067 0.000 1.035 71 V CB -0.425 31.030 31.823 -0.613 0.000 0.658 71 V HN 0.082 nan 8.190 nan 0.000 0.452 72 D N 0.231 120.633 120.400 0.003 0.000 2.117 72 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 72 D C 2.125 178.426 176.300 0.002 0.000 0.987 72 D CA 1.522 55.529 54.000 0.011 0.000 0.829 72 D CB -0.143 40.680 40.800 0.039 0.000 0.961 72 D HN 0.361 nan 8.370 nan 0.000 0.460 73 A N 0.451 123.281 122.820 0.018 0.000 1.902 73 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 73 A C 2.368 179.944 177.584 -0.014 0.000 1.181 73 A CA 2.242 54.280 52.037 0.002 0.000 0.623 73 A CB -1.079 17.926 19.000 0.008 0.000 0.818 73 A HN 0.313 nan 8.150 nan 0.000 0.443 74 A N -0.525 122.299 122.820 0.006 0.000 1.877 74 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 74 A C 2.240 179.796 177.584 -0.047 0.000 1.186 74 A CA 1.853 53.891 52.037 0.002 0.000 0.620 74 A CB -1.018 18.034 19.000 0.086 0.000 0.822 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 V N -0.178 119.698 119.914 -0.063 0.000 2.287 75 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 75 V C 2.646 178.644 176.094 -0.159 0.000 1.053 75 V CA 2.372 64.590 62.300 -0.137 0.000 1.027 75 V CB -0.793 30.969 31.823 -0.102 0.000 0.646 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N -0.125 120.319 120.500 -0.094 0.000 2.115 76 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 76 R C 2.434 178.682 176.300 -0.086 0.000 1.111 76 R CA 1.239 57.288 56.100 -0.085 0.000 0.976 76 R CB -0.693 29.578 30.300 -0.048 0.000 0.870 76 R HN 0.610 nan 8.270 nan 0.000 0.445 77 G N 0.899 109.654 108.800 -0.075 0.000 2.418 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G C 1.402 176.253 174.900 -0.082 0.000 1.158 77 G CA 0.505 45.566 45.100 -0.065 0.000 0.771 77 G HN 0.172 nan 8.290 nan 0.000 0.545 78 I N 0.418 120.915 120.570 -0.121 0.000 2.163 78 I HA -0.151 4.018 4.170 -0.001 0.000 0.243 78 I C 2.591 178.613 176.117 -0.159 0.000 1.085 78 I CA 0.845 62.057 61.300 -0.147 0.000 1.347 78 I CB -0.140 37.704 38.000 -0.260 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.098 121.002 121.223 -0.204 0.000 2.275 79 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 79 L C 2.400 179.223 176.870 -0.079 0.000 1.119 79 L CA 1.002 55.748 54.840 -0.156 0.000 0.790 79 L CB -0.467 41.494 42.059 -0.163 0.000 0.919 79 L HN 0.176 nan 8.230 nan 0.000 0.443 80 R N -0.671 119.788 120.500 -0.068 0.000 2.254 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.195 80 R C 0.732 177.014 176.300 -0.031 0.000 0.957 80 R CA -0.135 55.940 56.100 -0.042 0.000 1.024 80 R CB -0.048 30.230 30.300 -0.037 0.000 0.952 80 R HN 0.227 nan 8.270 nan 0.000 0.484 81 N N 1.131 119.810 118.700 -0.035 0.000 2.430 81 N HA 0.051 4.791 4.740 -0.001 0.000 0.265 81 N C 0.553 176.057 175.510 -0.009 0.000 1.100 81 N CA 0.123 53.160 53.050 -0.020 0.000 0.961 81 N CB 1.632 40.106 38.487 -0.021 0.000 1.075 81 N HN 0.049 nan 8.380 nan 0.000 0.478 82 A N 4.558 127.376 122.820 -0.003 0.000 2.024 82 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 82 A C 1.894 179.484 177.584 0.010 0.000 1.164 82 A CA 1.450 53.488 52.037 0.003 0.000 0.643 82 A CB -0.026 18.976 19.000 0.003 0.000 0.806 82 A HN 0.743 nan 8.150 nan 0.000 0.451 83 K N -0.594 119.812 120.400 0.011 0.000 2.186 83 K HA 0.244 4.563 4.320 -0.001 0.000 0.202 83 K C 1.623 178.239 176.600 0.027 0.000 1.052 83 K CA 0.670 56.968 56.287 0.018 0.000 0.965 83 K CB -0.127 32.384 32.500 0.018 0.000 0.746 83 K HN 0.458 nan 8.250 nan 0.000 0.457 84 L N 0.389 121.626 121.223 0.024 0.000 2.202 84 L HA 0.046 4.386 4.340 -0.001 0.000 0.205 84 L C 2.345 179.258 176.870 0.072 0.000 1.083 84 L CA 0.647 55.512 54.840 0.042 0.000 0.790 84 L CB -0.274 41.796 42.059 0.019 0.000 0.942 84 L HN 0.079 nan 8.230 nan 0.000 0.452 85 K N 0.814 121.239 120.400 0.042 0.000 2.034 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.214 85 K C -0.575 176.096 176.600 0.118 0.000 1.051 85 K CA 2.003 58.326 56.287 0.061 0.000 0.931 85 K CB -0.794 31.720 32.500 0.023 0.000 0.715 85 K HN 0.180 nan 8.250 nan 0.000 0.446 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.407 178.761 177.300 0.091 0.000 1.149 86 P CA 0.959 64.104 63.100 0.075 0.000 0.817 86 P CB 0.016 31.743 31.700 0.045 0.000 0.785 87 V N -0.963 119.012 119.914 0.101 0.000 2.270 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.502 178.682 176.094 0.142 0.000 1.043 87 V CA 1.675 64.037 62.300 0.104 0.000 1.014 87 V CB -1.577 30.300 31.823 0.089 0.000 0.645 87 V HN -0.022 nan 8.190 nan 0.000 0.447 88 Y N 1.484 121.815 120.300 0.052 0.000 2.128 88 Y HA -0.283 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.389 178.320 175.900 0.052 0.000 1.154 88 Y CA 2.162 60.295 58.100 0.056 0.000 1.149 88 Y CB -0.303 38.180 38.460 0.038 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.901 119.635 120.400 0.226 0.000 2.178 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 89 D C 2.377 178.706 176.300 0.049 0.000 0.980 89 D CA 1.578 55.658 54.000 0.135 0.000 0.842 89 D CB -0.410 40.464 40.800 0.125 0.000 0.948 89 D HN 0.481 nan 8.370 nan 0.000 0.472 90 S N -0.626 115.105 115.700 0.052 0.000 2.489 90 S HA 0.020 4.490 4.470 -0.001 0.000 0.228 90 S C 1.003 175.634 174.600 0.051 0.000 0.995 90 S CA -0.116 58.112 58.200 0.047 0.000 0.934 90 S CB -0.122 63.111 63.200 0.054 0.000 0.771 90 S HN 0.082 nan 8.310 nan 0.000 0.522 91 L N 2.852 124.079 121.223 0.007 0.000 2.421 91 L HA 0.388 4.727 4.340 -0.001 0.000 0.263 91 L C 0.630 177.456 176.870 -0.073 0.000 1.122 91 L CA -0.962 53.883 54.840 0.008 0.000 0.804 91 L CB 0.508 42.541 42.059 -0.044 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 0.966 121.325 120.400 -0.068 0.000 2.414 92 D HA 0.094 4.733 4.640 -0.001 0.000 0.251 92 D C 0.806 177.007 176.300 -0.165 0.000 1.252 92 D CA -0.095 53.843 54.000 -0.103 0.000 0.999 92 D CB 1.262 41.997 40.800 -0.109 0.000 1.093 92 D HN 0.563 nan 8.370 nan 0.000 0.515 93 A N 0.491 123.231 122.820 -0.133 0.000 1.883 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 93 A C 2.434 179.912 177.584 -0.176 0.000 1.186 93 A CA 1.992 53.959 52.037 -0.117 0.000 0.624 93 A CB -1.052 17.930 19.000 -0.029 0.000 0.822 93 A HN 0.441 nan 8.150 nan 0.000 0.444 94 V N -0.025 119.714 119.914 -0.292 0.000 2.295 94 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 94 V C 2.615 178.375 176.094 -0.557 0.000 1.049 94 V CA 2.265 64.212 62.300 -0.589 0.000 1.024 94 V CB -0.871 30.473 31.823 -0.798 0.000 0.648 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.346 119.901 120.500 -0.421 0.000 2.120 95 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 95 R C 2.520 178.683 176.300 -0.227 0.000 1.123 95 R CA 1.142 57.041 56.100 -0.336 0.000 0.975 95 R CB -0.343 29.844 30.300 -0.187 0.000 0.866 95 R HN 0.475 nan 8.270 nan 0.000 0.446 96 R N 0.422 120.780 120.500 -0.238 0.000 2.091 96 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 96 R C 2.348 178.599 176.300 -0.082 0.000 1.136 96 R CA 1.490 57.432 56.100 -0.262 0.000 0.959 96 R CB -0.365 29.636 30.300 -0.498 0.000 0.856 96 R HN 0.212 nan 8.270 nan 0.000 0.437 97 A N 1.089 123.837 122.820 -0.121 0.000 1.902 97 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 97 A C 2.356 179.860 177.584 -0.133 0.000 1.181 97 A CA 1.734 53.739 52.037 -0.055 0.000 0.623 97 A CB -0.651 18.393 19.000 0.073 0.000 0.818 97 A HN 0.419 nan 8.150 nan 0.000 0.443 98 A N -0.680 121.933 122.820 -0.344 0.000 1.933 98 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 98 A C 2.131 179.554 177.584 -0.268 0.000 1.175 98 A CA 1.740 53.458 52.037 -0.531 0.000 0.628 98 A CB -0.556 17.601 19.000 -1.404 0.000 0.814 98 A HN 0.639 nan 8.150 nan 0.000 0.444 99 L N -0.154 121.054 121.223 -0.024 0.000 2.093 99 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 99 L C 2.193 179.137 176.870 0.124 0.000 1.085 99 L CA 1.544 56.518 54.840 0.223 0.000 0.755 99 L CB -0.348 41.903 42.059 0.321 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.329 120.305 120.570 0.108 0.000 2.286 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 100 I C 2.350 178.508 176.117 0.068 0.000 1.115 100 I CA 1.280 62.630 61.300 0.083 0.000 1.392 100 I CB -0.636 37.402 38.000 0.063 0.000 1.065 100 I HN 0.428 nan 8.210 nan 0.000 0.418 101 N N 1.494 120.211 118.700 0.028 0.000 2.069 101 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 101 N C 1.945 177.526 175.510 0.118 0.000 1.031 101 N CA 1.827 54.910 53.050 0.055 0.000 0.852 101 N CB -0.112 38.398 38.487 0.038 0.000 1.018 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N -0.114 119.510 119.600 0.041 0.000 2.117 102 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 102 M C 2.225 178.479 176.300 -0.076 0.000 1.065 102 M CA 1.135 56.374 55.300 -0.101 0.000 1.114 102 M CB -0.231 32.191 32.600 -0.298 0.000 1.361 102 M HN -0.057 nan 8.290 nan 0.000 0.408 103 V N -0.178 119.729 119.914 -0.012 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.104 178.233 176.094 0.058 0.000 1.051 103 V CA 1.693 63.989 62.300 -0.008 0.000 1.048 103 V CB -0.772 31.054 31.823 0.006 0.000 0.666 103 V HN 0.365 nan 8.190 nan 0.000 0.456 104 F N 0.638 120.575 119.950 -0.022 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 2.558 178.376 175.800 0.030 0.000 1.097 104 F CA 2.354 60.362 58.000 0.014 0.000 1.264 104 F CB -0.139 38.888 39.000 0.045 0.000 1.001 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N 0.138 120.119 119.800 0.301 0.000 2.020 105 Q HA -0.184 4.155 4.340 -0.001 0.000 0.198 105 Q C 2.047 178.090 176.000 0.071 0.000 0.974 105 Q CA 2.063 57.997 55.803 0.217 0.000 0.829 105 Q CB -0.127 28.773 28.738 0.269 0.000 0.894 105 Q HN 0.611 nan 8.270 nan 0.000 0.433 106 M N -2.133 117.464 119.600 -0.006 0.000 2.333 106 M HA 0.377 4.856 4.480 -0.001 0.000 0.257 106 M C 0.498 176.769 176.300 -0.048 0.000 1.078 106 M CA 0.629 55.908 55.300 -0.035 0.000 1.005 106 M CB 1.122 33.671 32.600 -0.085 0.000 1.444 106 M HN 0.133 nan 8.290 nan 0.000 0.496 107 G N 2.690 111.452 108.800 -0.063 0.000 2.733 107 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.686 107 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.686 107 G C 0.059 174.924 174.900 -0.059 0.000 1.373 107 G CA 0.124 45.186 45.100 -0.063 0.000 0.838 107 G HN 0.725 nan 8.290 nan 0.000 0.588 108 E N -0.350 119.820 120.200 -0.050 0.000 2.077 108 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 108 E C 2.214 178.797 176.600 -0.027 0.000 0.989 108 E CA 2.178 58.553 56.400 -0.042 0.000 0.800 108 E CB -0.390 29.288 29.700 -0.037 0.000 0.746 108 E HN 0.586 nan 8.360 nan 0.000 0.452 109 T N 0.348 114.891 114.554 -0.018 0.000 2.746 109 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 109 T C 1.792 176.505 174.700 0.023 0.000 1.039 109 T CA 1.276 63.377 62.100 0.002 0.000 1.142 109 T CB -0.683 68.187 68.868 0.003 0.000 0.866 109 T HN 0.479 nan 8.240 nan 0.000 0.444 110 G N 1.237 110.046 108.800 0.014 0.000 2.459 110 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 110 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 110 G C 1.688 176.622 174.900 0.057 0.000 1.183 110 G CA 1.030 46.160 45.100 0.051 0.000 0.776 110 G HN 0.450 nan 8.290 nan 0.000 0.552 111 V N 1.554 121.413 119.914 -0.092 0.000 2.427 111 V HA -0.062 4.057 4.120 -0.001 0.000 0.248 111 V C 3.272 179.356 176.094 -0.016 0.000 1.051 111 V CA 1.722 63.890 62.300 -0.219 0.000 1.048 111 V CB -0.772 30.901 31.823 -0.252 0.000 0.666 111 V HN 0.471 nan 8.190 nan 0.000 0.456 112 A N 0.755 123.588 122.820 0.022 0.000 2.070 112 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 112 A C 2.254 179.900 177.584 0.104 0.000 1.159 112 A CA 1.568 53.634 52.037 0.050 0.000 0.656 112 A CB -0.868 18.147 19.000 0.025 0.000 0.800 112 A HN 0.556 nan 8.150 nan 0.000 0.453 113 G N -1.948 106.952 108.800 0.167 0.000 2.679 113 G HA2 0.116 4.076 3.960 -0.001 0.000 0.212 113 G HA3 0.116 4.076 3.960 -0.001 0.000 0.212 113 G C 0.251 175.265 174.900 0.191 0.000 1.137 113 G CA -0.012 45.185 45.100 0.163 0.000 0.787 113 G HN 0.349 nan 8.290 nan 0.000 0.534 114 F N 2.037 121.969 119.950 -0.031 0.000 2.752 114 F HA 0.268 4.794 4.527 -0.003 0.000 0.332 114 F C 1.891 177.672 175.800 -0.033 0.000 1.188 114 F CA -0.821 57.160 58.000 -0.031 0.000 1.296 114 F CB -0.382 38.586 39.000 -0.053 0.000 1.526 114 F HN -0.086 nan 8.300 nan 0.000 0.576 115 T N 0.195 114.795 114.554 0.077 0.000 2.635 115 T HA -0.308 4.041 4.350 -0.001 0.000 0.267 115 T C 2.360 177.074 174.700 0.024 0.000 1.040 115 T CA 1.894 64.019 62.100 0.040 0.000 1.156 115 T CB -0.166 68.707 68.868 0.010 0.000 0.863 115 T HN 0.478 nan 8.240 nan 0.000 0.430 116 A N 1.154 123.977 122.820 0.005 0.000 1.877 116 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 116 A C 2.655 180.240 177.584 0.002 0.000 1.186 116 A CA 2.055 54.087 52.037 -0.007 0.000 0.620 116 A CB -0.967 18.019 19.000 -0.023 0.000 0.822 116 A HN 0.437 nan 8.150 nan 0.000 0.443 117 S N -0.164 115.558 115.700 0.036 0.000 2.368 117 S HA -0.099 4.370 4.470 -0.001 0.000 0.225 117 S C 1.822 176.408 174.600 -0.024 0.000 1.030 117 S CA 1.474 59.691 58.200 0.028 0.000 0.999 117 S CB -0.479 62.799 63.200 0.130 0.000 0.844 117 S HN 0.506 nan 8.310 nan 0.000 0.459 118 L N 1.271 122.498 121.223 0.007 0.000 2.046 118 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 118 L C 2.724 179.580 176.870 -0.024 0.000 1.077 118 L CA 1.486 56.318 54.840 -0.014 0.000 0.747 118 L CB -0.558 41.512 42.059 0.018 0.000 0.896 118 L HN 0.311 nan 8.230 nan 0.000 0.432 119 R N 0.528 121.016 120.500 -0.020 0.000 2.092 119 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 119 R C 2.170 178.431 176.300 -0.065 0.000 1.119 119 R CA 1.352 57.432 56.100 -0.035 0.000 0.970 119 R CB -0.220 30.063 30.300 -0.028 0.000 0.864 119 R HN 0.292 nan 8.270 nan 0.000 0.440 120 M N 0.729 120.287 119.600 -0.071 0.000 2.175 120 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 120 M C 2.220 178.427 176.300 -0.156 0.000 1.063 120 M CA 1.480 56.716 55.300 -0.108 0.000 1.119 120 M CB -0.071 32.482 32.600 -0.079 0.000 1.377 120 M HN 0.173 nan 8.290 nan 0.000 0.415 121 L N -0.541 120.620 121.223 -0.103 0.000 2.056 121 L HA -0.235 4.104 4.340 -0.001 0.000 0.207 121 L C 2.577 179.399 176.870 -0.081 0.000 1.078 121 L CA 1.368 56.180 54.840 -0.047 0.000 0.749 121 L CB -0.650 41.395 42.059 -0.022 0.000 0.901 121 L HN 0.388 nan 8.230 nan 0.000 0.433 122 Q N -0.084 119.680 119.800 -0.060 0.000 2.181 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 122 Q C 2.022 177.950 176.000 -0.120 0.000 0.980 122 Q CA 1.444 57.219 55.803 -0.046 0.000 0.862 122 Q CB 0.096 28.818 28.738 -0.026 0.000 0.905 122 Q HN 0.542 nan 8.270 nan 0.000 0.429 123 Q N -0.224 119.467 119.800 -0.181 0.000 2.444 123 Q HA -0.007 4.332 4.340 -0.001 0.000 0.206 123 Q C -0.397 175.366 176.000 -0.394 0.000 0.948 123 Q CA 0.278 55.948 55.803 -0.221 0.000 0.946 123 Q CB 0.414 29.043 28.738 -0.182 0.000 1.027 123 Q HN 0.206 nan 8.270 nan 0.000 0.513 124 K N 0.250 120.243 120.400 -0.678 0.000 3.117 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.269 124 K C -0.684 175.074 176.600 -1.404 0.000 1.098 124 K CA 0.515 55.923 56.287 -1.464 0.000 0.785 124 K CB -1.337 30.661 32.500 -0.837 0.000 1.242 124 K HN 0.246 nan 8.250 nan 0.000 0.491 125 R N 0.312 120.300 120.500 -0.854 0.000 3.436 125 R HA 0.109 4.448 4.340 -0.001 0.000 0.247 125 R C 0.730 176.872 176.300 -0.264 0.000 1.434 125 R CA -0.359 55.464 56.100 -0.463 0.000 1.543 125 R CB -0.182 29.971 30.300 -0.245 0.000 1.289 125 R HN 0.285 nan 8.270 nan 0.000 0.664 126 W N 0.595 121.895 121.300 -0.001 0.000 2.335 126 W HA -0.199 4.461 4.660 -0.000 0.000 0.311 126 W C 1.174 177.705 176.519 0.019 0.000 1.213 126 W CA 0.498 57.851 57.345 0.014 0.000 1.274 126 W CB -0.053 29.427 29.460 0.032 0.000 1.148 126 W HN 0.356 nan 8.180 nan 0.000 0.498 127 D N 0.147 120.674 120.400 0.213 0.000 2.144 127 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 127 D C 1.788 178.133 176.300 0.075 0.000 0.978 127 D CA 1.456 55.533 54.000 0.128 0.000 0.833 127 D CB -0.486 40.370 40.800 0.092 0.000 0.961 127 D HN 0.275 nan 8.370 nan 0.000 0.470 128 E N 0.550 120.772 120.200 0.036 0.000 2.072 128 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 128 E C 2.102 178.714 176.600 0.019 0.000 0.985 128 E CA 1.063 57.467 56.400 0.008 0.000 0.801 128 E CB -0.088 29.595 29.700 -0.028 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.514 124.353 122.820 0.032 0.000 1.902 129 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 129 A C 2.415 180.042 177.584 0.073 0.000 1.181 129 A CA 1.685 53.742 52.037 0.033 0.000 0.623 129 A CB -0.750 18.262 19.000 0.021 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.638 122.251 122.820 0.115 0.000 1.940 130 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 130 A C 2.219 179.845 177.584 0.069 0.000 1.176 130 A CA 1.902 54.019 52.037 0.133 0.000 0.631 130 A CB -0.857 18.230 19.000 0.144 0.000 0.814 130 A HN 0.406 nan 8.150 nan 0.000 0.446 131 V N 0.889 120.825 119.914 0.036 0.000 2.453 131 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 131 V C 2.448 178.530 176.094 -0.019 0.000 1.048 131 V CA 1.941 64.234 62.300 -0.012 0.000 1.049 131 V CB -0.862 30.954 31.823 -0.011 0.000 0.672 131 V HN 0.750 nan 8.190 nan 0.000 0.457 132 N N 0.316 119.024 118.700 0.013 0.000 2.188 132 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 132 N C 1.887 177.439 175.510 0.069 0.000 1.018 132 N CA 1.211 54.271 53.050 0.016 0.000 0.858 132 N CB -0.015 38.483 38.487 0.018 0.000 0.989 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 L N 0.878 122.190 121.223 0.147 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.484 179.537 176.870 0.304 0.000 1.092 133 L CA 1.207 56.255 54.840 0.347 0.000 0.759 133 L CB -0.361 41.964 42.059 0.443 0.000 0.903 133 L HN 0.168 nan 8.230 nan 0.000 0.435 134 A N -0.530 122.284 122.820 -0.009 0.000 2.119 134 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 134 A C 1.217 178.619 177.584 -0.302 0.000 1.153 134 A CA 0.691 52.455 52.037 -0.455 0.000 0.692 134 A CB -0.276 18.221 19.000 -0.840 0.000 0.799 134 A HN 0.269 nan 8.150 nan 0.000 0.458 135 K N 1.823 122.171 120.400 -0.088 0.000 2.307 135 K HA 0.267 4.586 4.320 -0.001 0.000 0.240 135 K C -0.629 175.981 176.600 0.016 0.000 1.214 135 K CA 0.243 56.504 56.287 -0.043 0.000 1.149 135 K CB -0.131 32.338 32.500 -0.052 0.000 1.668 135 K HN 0.482 nan 8.250 nan 0.000 0.314 136 S N -0.914 114.859 115.700 0.121 0.000 2.547 136 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 136 S C 0.511 175.272 174.600 0.270 0.000 1.150 136 S CA -1.157 57.155 58.200 0.187 0.000 0.850 136 S CB 1.949 65.375 63.200 0.377 0.000 1.118 136 S HN 0.503 nan 8.310 nan 0.000 0.461 137 R N -0.067 120.572 120.500 0.232 0.000 2.091 137 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 137 R C 1.895 178.387 176.300 0.319 0.000 1.136 137 R CA 2.298 58.534 56.100 0.226 0.000 0.959 137 R CB -0.506 29.910 30.300 0.193 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.565 122.003 121.300 0.230 0.000 2.302 138 W HA -0.324 4.335 4.660 -0.000 0.000 0.320 138 W C 1.922 178.580 176.519 0.230 0.000 1.241 138 W CA 2.029 59.519 57.345 0.242 0.000 1.264 138 W CB -1.033 28.633 29.460 0.345 0.000 1.154 138 W HN 0.233 nan 8.180 nan 0.000 0.483 139 Y N 1.443 121.764 120.300 0.035 0.000 2.242 139 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 139 Y C 2.091 177.906 175.900 -0.142 0.000 1.137 139 Y CA 2.606 60.541 58.100 -0.274 0.000 1.181 139 Y CB -0.883 37.520 38.460 -0.095 0.000 0.989 139 Y HN 0.030 nan 8.280 nan 0.000 0.527 140 N N -0.658 118.120 118.700 0.131 0.000 2.270 140 N HA -0.151 4.588 4.740 -0.001 0.000 0.181 140 N C 1.588 177.063 175.510 -0.059 0.000 1.016 140 N CA 1.196 54.265 53.050 0.031 0.000 0.870 140 N CB -0.013 38.543 38.487 0.115 0.000 0.979 140 N HN 0.346 nan 8.380 nan 0.000 0.431 141 Q N -0.564 119.221 119.800 -0.025 0.000 2.204 141 Q HA 0.074 4.413 4.340 -0.001 0.000 0.198 141 Q C 0.431 176.382 176.000 -0.083 0.000 0.946 141 Q CA 0.980 56.767 55.803 -0.027 0.000 0.859 141 Q CB 0.179 28.943 28.738 0.043 0.000 0.946 141 Q HN 0.402 nan 8.270 nan 0.000 0.474 142 T N -1.693 112.768 114.554 -0.154 0.000 3.466 142 T HA 0.305 4.655 4.350 -0.001 0.000 0.297 142 T C -2.347 172.127 174.700 -0.378 0.000 1.640 142 T CA -1.596 60.391 62.100 -0.188 0.000 1.631 142 T CB 1.285 70.109 68.868 -0.073 0.000 0.928 142 T HN -0.115 nan 8.240 nan 0.000 0.688 143 P HA -0.047 nan 4.420 nan 0.000 0.217 143 P C 1.271 178.297 177.300 -0.457 0.000 1.151 143 P CA 0.945 63.639 63.100 -0.678 0.000 0.828 143 P CB 0.221 31.530 31.700 -0.651 0.000 0.788 144 N N -0.234 118.297 118.700 -0.281 0.000 2.142 144 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 144 N C 1.977 177.381 175.510 -0.176 0.000 1.023 144 N CA 0.838 53.769 53.050 -0.200 0.000 0.852 144 N CB -0.669 37.734 38.487 -0.139 0.000 0.998 144 N HN 0.147 nan 8.380 nan 0.000 0.424 145 R N 0.985 121.394 120.500 -0.151 0.000 2.066 145 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 145 R C 1.977 178.223 176.300 -0.089 0.000 1.131 145 R CA 1.253 57.315 56.100 -0.064 0.000 0.955 145 R CB -0.238 30.075 30.300 0.023 0.000 0.851 145 R HN 0.147 nan 8.270 nan 0.000 0.432 146 A N 1.691 124.302 122.820 -0.349 0.000 1.892 146 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 146 A C 2.049 179.495 177.584 -0.231 0.000 1.188 146 A CA 1.883 53.502 52.037 -0.697 0.000 0.631 146 A CB -0.429 17.822 19.000 -1.249 0.000 0.822 146 A HN 0.372 nan 8.150 nan 0.000 0.447 147 K N -0.790 119.518 120.400 -0.153 0.000 2.097 147 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 147 K C 2.309 178.904 176.600 -0.008 0.000 1.049 147 K CA 1.433 57.715 56.287 -0.009 0.000 0.933 147 K CB -0.209 32.272 32.500 -0.031 0.000 0.717 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 R N 0.494 120.953 120.500 -0.069 0.000 2.081 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 148 R C 2.349 178.696 176.300 0.079 0.000 1.131 148 R CA 1.206 57.233 56.100 -0.121 0.000 0.960 148 R CB -0.409 29.665 30.300 -0.376 0.000 0.856 148 R HN 0.016 nan 8.270 nan 0.000 0.436 149 V N 1.347 121.371 119.914 0.184 0.000 2.358 149 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 149 V C 2.269 178.494 176.094 0.219 0.000 1.047 149 V CA 1.574 64.014 62.300 0.234 0.000 1.035 149 V CB -0.352 31.732 31.823 0.435 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N 0.031 120.798 120.570 0.329 0.000 2.208 150 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 150 I C 2.533 178.797 176.117 0.244 0.000 1.097 150 I CA 1.814 63.346 61.300 0.386 0.000 1.363 150 I CB -0.513 37.670 38.000 0.305 0.000 1.051 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N -0.082 114.549 114.554 0.130 0.000 2.788 151 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 151 T C 1.857 176.568 174.700 0.018 0.000 1.044 151 T CA 1.962 64.103 62.100 0.067 0.000 1.139 151 T CB -0.268 68.618 68.868 0.029 0.000 0.867 151 T HN 0.399 nan 8.240 nan 0.000 0.454 152 T N 1.429 115.975 114.554 -0.013 0.000 2.821 152 T HA 0.004 4.353 4.350 -0.001 0.000 0.267 152 T C 1.517 176.074 174.700 -0.239 0.000 1.046 152 T CA 0.892 62.888 62.100 -0.174 0.000 1.139 152 T CB -0.395 68.345 68.868 -0.212 0.000 0.871 152 T HN 0.283 nan 8.240 nan 0.000 0.454 153 F N 1.207 121.103 119.950 -0.091 0.000 2.206 153 F HA 0.176 4.702 4.527 -0.000 0.000 0.298 153 F C 2.541 178.205 175.800 -0.228 0.000 1.090 153 F CA 0.386 58.293 58.000 -0.155 0.000 1.323 153 F CB -0.362 38.659 39.000 0.035 0.000 1.028 153 F HN -0.036 nan 8.300 nan 0.000 0.492 154 R N -0.015 120.564 120.500 0.131 0.000 2.073 154 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 154 R C 2.219 178.459 176.300 -0.101 0.000 1.134 154 R CA 2.117 58.268 56.100 0.085 0.000 0.952 154 R CB -0.393 29.979 30.300 0.120 0.000 0.850 154 R HN 0.407 nan 8.270 nan 0.000 0.433 155 T N -4.458 110.011 114.554 -0.142 0.000 3.039 155 T HA 0.173 4.522 4.350 -0.001 0.000 0.250 155 T C 1.334 175.861 174.700 -0.289 0.000 1.052 155 T CA 0.649 62.646 62.100 -0.172 0.000 1.125 155 T CB 0.493 69.303 68.868 -0.096 0.000 0.908 155 T HN 0.396 nan 8.240 nan 0.000 0.473 156 G N 1.706 110.279 108.800 -0.378 0.000 2.143 156 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.248 156 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.248 156 G C 0.235 174.897 174.900 -0.396 0.000 0.991 156 G CA 0.780 45.616 45.100 -0.439 0.000 0.689 156 G HN 1.268 nan 8.290 nan 0.000 0.522 157 T N -4.686 109.665 114.554 -0.340 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.366 174.890 174.700 -0.292 0.000 1.063 157 T CA -0.489 61.439 62.100 -0.287 0.000 1.010 157 T CB 1.374 70.185 68.868 -0.095 0.000 1.214 157 T HN 0.288 nan 8.240 nan 0.000 0.533 158 W N 0.234 121.535 121.300 0.001 0.000 3.330 158 W HA 0.241 4.901 4.660 -0.001 0.000 0.348 158 W C 0.900 177.481 176.519 0.103 0.000 1.205 158 W CA -0.549 56.833 57.345 0.062 0.000 1.841 158 W CB 0.045 29.523 29.460 0.030 0.000 1.084 158 W HN 0.738 nan 8.180 nan 0.000 0.665 159 D N 0.949 121.479 120.400 0.216 0.000 2.172 159 D HA -0.253 4.386 4.640 -0.001 0.000 0.196 159 D C 2.204 178.575 176.300 0.118 0.000 0.999 159 D CA 1.875 55.961 54.000 0.143 0.000 0.856 159 D CB -0.568 40.271 40.800 0.066 0.000 0.934 159 D HN 0.198 nan 8.370 nan 0.000 0.453 160 A N -0.714 122.170 122.820 0.106 0.000 2.121 160 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 160 A C 1.324 178.794 177.584 -0.190 0.000 1.154 160 A CA 0.786 52.783 52.037 -0.066 0.000 0.679 160 A CB -0.540 18.373 19.000 -0.146 0.000 0.795 160 A HN 0.302 nan 8.150 nan 0.000 0.458 161 Y N -0.409 119.958 120.300 0.110 0.000 2.458 161 Y HA 0.245 4.794 4.550 -0.001 0.000 0.256 161 Y C 1.009 176.932 175.900 0.038 0.000 1.159 161 Y CA 0.030 58.179 58.100 0.081 0.000 1.261 161 Y CB 0.332 38.860 38.460 0.114 0.000 1.119 161 Y HN 0.125 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.144 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.081 0.000 0.838 162 K CB 0.000 32.549 32.500 0.082 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543