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 2cnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N -0.101 118.582 118.700 -0.028 0.000 2.342 2 N HA 0.827 5.566 4.740 -0.001 0.000 0.293 2 N C -1.609 173.854 175.510 -0.078 0.000 1.026 2 N CA -0.807 52.205 53.050 -0.065 0.000 0.857 2 N CB 2.476 40.919 38.487 -0.072 0.000 1.256 2 N HN 0.728 nan 8.380 nan 0.000 0.484 3 T N 1.748 116.246 114.554 -0.094 0.000 2.949 3 T HA 0.403 4.753 4.350 -0.001 0.000 0.300 3 T C -0.432 174.208 174.700 -0.101 0.000 0.988 3 T CA -0.394 61.658 62.100 -0.080 0.000 0.993 3 T CB 0.575 69.418 68.868 -0.042 0.000 0.984 3 T HN 0.258 nan 8.240 nan 0.000 0.442 4 I N 3.848 124.338 120.570 -0.133 0.000 2.342 4 I HA 0.482 4.652 4.170 -0.001 0.000 0.291 4 I C 0.603 176.704 176.117 -0.027 0.000 1.010 4 I CA 0.268 61.498 61.300 -0.118 0.000 1.308 4 I CB 1.054 38.908 38.000 -0.244 0.000 1.400 4 I HN 0.726 nan 8.210 nan 0.000 0.488 5 S N 6.080 121.777 115.700 -0.005 0.000 2.685 5 S HA 0.599 5.069 4.470 -0.001 0.000 0.282 5 S C -0.417 174.203 174.600 0.034 0.000 1.159 5 S CA -1.032 57.179 58.200 0.018 0.000 0.833 5 S CB 1.239 64.446 63.200 0.012 0.000 1.151 5 S HN 0.239 nan 8.310 nan 0.000 0.485 6 I N 1.345 121.937 120.570 0.037 0.000 2.752 6 I HA 0.099 4.269 4.170 -0.001 0.000 0.287 6 I C -0.008 176.132 176.117 0.039 0.000 1.188 6 I CA -0.229 61.096 61.300 0.043 0.000 1.427 6 I CB 0.206 38.228 38.000 0.038 0.000 1.365 6 I HN 0.683 nan 8.210 nan 0.000 0.585 7 L N 7.501 128.751 121.223 0.046 0.000 2.261 7 L HA 0.225 4.565 4.340 -0.001 0.000 0.289 7 L C 0.343 177.219 176.870 0.010 0.000 1.059 7 L CA 0.310 55.169 54.840 0.031 0.000 0.816 7 L CB 0.490 42.573 42.059 0.041 0.000 1.191 7 L HN 0.742 nan 8.230 nan 0.000 0.431 8 S N 1.191 116.897 115.700 0.010 0.000 2.648 8 S HA 0.460 4.930 4.470 -0.001 0.000 0.305 8 S C 1.125 175.732 174.600 0.011 0.000 1.094 8 S CA -0.098 58.108 58.200 0.010 0.000 0.983 8 S CB 1.419 64.631 63.200 0.019 0.000 1.101 8 S HN 0.633 nan 8.310 nan 0.000 0.514 9 T N 2.045 116.610 114.554 0.019 0.000 2.634 9 T HA -0.250 4.100 4.350 -0.001 0.000 0.256 9 T C 1.722 176.462 174.700 0.066 0.000 1.131 9 T CA 2.753 64.880 62.100 0.047 0.000 1.149 9 T CB -1.485 67.411 68.868 0.048 0.000 0.849 9 T HN 0.820 nan 8.240 nan 0.000 0.457 10 T N 1.353 115.937 114.554 0.051 0.000 2.897 10 T HA -0.100 4.250 4.350 -0.001 0.000 0.271 10 T C 1.467 176.201 174.700 0.057 0.000 1.084 10 T CA 1.219 63.352 62.100 0.055 0.000 1.123 10 T CB -0.323 68.569 68.868 0.040 0.000 0.865 10 T HN 0.410 nan 8.240 nan 0.000 0.496 11 D N 0.595 121.020 120.400 0.042 0.000 2.348 11 D HA 0.136 4.775 4.640 -0.001 0.000 0.211 11 D C 1.951 178.269 176.300 0.031 0.000 0.998 11 D CA 0.248 54.267 54.000 0.032 0.000 0.873 11 D CB 0.020 40.830 40.800 0.016 0.000 0.925 11 D HN 0.377 nan 8.370 nan 0.000 0.524 12 L N 0.819 122.069 121.223 0.045 0.000 2.072 12 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 12 L C -0.463 176.463 176.870 0.094 0.000 1.079 12 L CA 0.999 55.845 54.840 0.010 0.000 0.752 12 L CB -1.658 40.332 42.059 -0.115 0.000 0.906 12 L HN -0.018 nan 8.230 nan 0.000 0.436 13 P HA -0.211 nan 4.420 nan 0.000 0.215 13 P C 1.603 178.996 177.300 0.155 0.000 1.157 13 P CA 1.948 65.207 63.100 0.265 0.000 0.874 13 P CB -0.014 31.816 31.700 0.218 0.000 0.790 14 A N -0.051 122.821 122.820 0.087 0.000 1.908 14 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 14 A C 2.349 179.934 177.584 0.002 0.000 1.181 14 A CA 2.427 54.491 52.037 0.045 0.000 0.627 14 A CB -1.660 17.363 19.000 0.040 0.000 0.818 14 A HN 0.216 nan 8.150 nan 0.000 0.445 15 A N -1.524 121.269 122.820 -0.044 0.000 1.930 15 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 15 A C 2.100 179.469 177.584 -0.359 0.000 1.175 15 A CA 1.218 53.132 52.037 -0.206 0.000 0.627 15 A CB -0.890 17.883 19.000 -0.378 0.000 0.815 15 A HN 0.880 nan 8.150 nan 0.000 0.443 16 W N 0.533 121.502 121.300 -0.552 0.000 2.363 16 W HA -0.199 4.461 4.660 -0.001 0.000 0.296 16 W C 1.844 178.151 176.519 -0.353 0.000 1.212 16 W CA 1.758 58.657 57.345 -0.745 0.000 1.260 16 W CB -0.123 29.067 29.460 -0.451 0.000 1.131 16 W HN 0.359 nan 8.180 nan 0.000 0.530 17 Q N 0.761 120.395 119.800 -0.277 0.000 2.096 17 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 17 Q C 2.244 178.091 176.000 -0.255 0.000 0.982 17 Q CA 1.984 57.616 55.803 -0.285 0.000 0.850 17 Q CB -0.831 27.846 28.738 -0.101 0.000 0.901 17 Q HN 0.502 nan 8.270 nan 0.000 0.422 18 I N 0.515 121.008 120.570 -0.129 0.000 2.252 18 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 18 I C 2.391 178.485 176.117 -0.038 0.000 1.102 18 I CA 1.189 62.483 61.300 -0.010 0.000 1.385 18 I CB -0.297 37.815 38.000 0.187 0.000 1.064 18 I HN 0.194 nan 8.210 nan 0.000 0.414 19 E N 1.465 121.631 120.200 -0.056 0.000 2.097 19 E HA -0.292 4.057 4.350 -0.001 0.000 0.196 19 E C 2.094 178.535 176.600 -0.265 0.000 1.000 19 E CA 1.786 58.140 56.400 -0.077 0.000 0.804 19 E CB -0.143 29.382 29.700 -0.293 0.000 0.740 19 E HN 0.459 nan 8.360 nan 0.000 0.454 20 Q N -0.930 118.550 119.800 -0.535 0.000 2.389 20 Q HA 0.078 4.417 4.340 -0.001 0.000 0.204 20 Q C 2.039 177.867 176.000 -0.286 0.000 0.944 20 Q CA 0.630 56.140 55.803 -0.487 0.000 0.908 20 Q CB 0.195 28.514 28.738 -0.699 0.000 1.002 20 Q HN 0.160 nan 8.270 nan 0.000 0.493 21 R N -0.839 119.518 120.500 -0.240 0.000 2.189 21 R HA 0.137 4.476 4.340 -0.001 0.000 0.203 21 R C 1.693 177.894 176.300 -0.165 0.000 1.012 21 R CA 0.904 56.900 56.100 -0.173 0.000 1.015 21 R CB 0.272 30.491 30.300 -0.135 0.000 0.938 21 R HN 0.071 nan 8.270 nan 0.000 0.472 22 A N -0.146 122.550 122.820 -0.205 0.000 2.140 22 A HA 0.114 4.434 4.320 -0.001 0.000 0.209 22 A C 0.070 177.458 177.584 -0.326 0.000 1.181 22 A CA 0.180 52.054 52.037 -0.272 0.000 0.824 22 A CB 0.213 19.005 19.000 -0.347 0.000 0.879 22 A HN 0.109 nan 8.150 nan 0.000 0.480 23 H N -0.573 118.424 119.070 -0.123 0.000 2.488 23 H HA 0.525 5.081 4.556 -0.001 0.000 0.322 23 H C 1.236 176.475 175.328 -0.148 0.000 1.078 23 H CA 0.103 56.090 56.048 -0.101 0.000 1.260 23 H CB 1.691 31.409 29.762 -0.073 0.000 1.425 23 H HN 0.224 nan 8.280 nan 0.000 0.471 24 A N 3.937 126.731 122.820 -0.044 0.000 1.933 24 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 24 A C 0.366 177.577 177.584 -0.621 0.000 1.175 24 A CA 1.050 52.877 52.037 -0.350 0.000 0.628 24 A CB -0.194 18.572 19.000 -0.391 0.000 0.814 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 F N 1.166 121.158 119.950 0.069 0.000 2.449 25 F HA 0.338 4.864 4.527 -0.001 0.000 0.344 25 F C -2.144 173.706 175.800 0.083 0.000 1.180 25 F CA -2.724 55.322 58.000 0.077 0.000 1.209 25 F CB 0.711 39.764 39.000 0.087 0.000 1.440 25 F HN 0.057 nan 8.300 nan 0.000 0.526 26 P HA -0.004 nan 4.420 nan 0.000 0.273 26 P C 0.068 177.565 177.300 0.329 0.000 1.250 26 P CA -0.297 62.890 63.100 0.144 0.000 0.793 26 P CB 0.965 32.690 31.700 0.040 0.000 1.011 27 W N 0.319 121.789 121.300 0.284 0.000 1.975 27 W HA 0.102 4.761 4.660 -0.001 0.000 0.359 27 W C 1.100 177.862 176.519 0.405 0.000 1.363 27 W CA -0.398 57.141 57.345 0.323 0.000 1.376 27 W CB -0.961 28.739 29.460 0.399 0.000 1.231 27 W HN 0.335 nan 8.180 nan 0.000 0.641 28 S N -0.368 115.652 115.700 0.533 0.000 2.580 28 S HA 0.063 4.533 4.470 -0.001 0.000 0.274 28 S C 0.975 175.766 174.600 0.319 0.000 1.329 28 S CA -0.378 58.058 58.200 0.394 0.000 1.036 28 S CB 1.492 64.815 63.200 0.204 0.000 0.919 28 S HN 0.547 nan 8.310 nan 0.000 0.515 29 E N 2.015 122.236 120.200 0.035 0.000 2.108 29 E HA -0.274 4.076 4.350 -0.001 0.000 0.203 29 E C 1.739 178.328 176.600 -0.018 0.000 1.022 29 E CA 1.997 58.114 56.400 -0.472 0.000 0.823 29 E CB -0.157 29.251 29.700 -0.487 0.000 0.744 29 E HN 0.787 nan 8.360 nan 0.000 0.456 30 K N -0.553 119.854 120.400 0.012 0.000 2.026 30 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 30 K C 2.330 178.966 176.600 0.060 0.000 1.048 30 K CA 1.749 58.053 56.287 0.028 0.000 0.929 30 K CB -0.367 32.128 32.500 -0.009 0.000 0.713 30 K HN 0.054 nan 8.250 nan 0.000 0.439 31 T N 1.250 115.835 114.554 0.052 0.000 2.720 31 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 31 T C 1.477 176.201 174.700 0.039 0.000 1.037 31 T CA 1.364 63.439 62.100 -0.041 0.000 1.144 31 T CB -0.327 68.466 68.868 -0.126 0.000 0.864 31 T HN 0.209 nan 8.240 nan 0.000 0.444 32 F N 0.735 120.783 119.950 0.164 0.000 2.113 32 F HA 0.015 4.542 4.527 -0.001 0.000 0.297 32 F C 1.623 177.418 175.800 -0.008 0.000 1.103 32 F CA 1.164 59.339 58.000 0.291 0.000 1.248 32 F CB -0.377 38.832 39.000 0.349 0.000 0.999 32 F HN 0.102 nan 8.300 nan 0.000 0.475 33 F N 0.306 120.276 119.950 0.034 0.000 2.604 33 F HA 0.065 4.591 4.527 -0.001 0.000 0.298 33 F C 2.434 178.136 175.800 -0.163 0.000 1.131 33 F CA 1.054 59.003 58.000 -0.086 0.000 1.457 33 F CB -0.814 38.141 39.000 -0.074 0.000 1.095 33 F HN 0.071 nan 8.300 nan 0.000 0.574 34 G N -0.988 107.797 108.800 -0.026 0.000 2.683 34 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.213 34 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.213 34 G C 0.645 175.419 174.900 -0.210 0.000 1.142 34 G CA -0.117 44.932 45.100 -0.084 0.000 0.793 34 G HN 0.193 nan 8.290 nan 0.000 0.534 35 N N 1.371 119.865 118.700 -0.344 0.000 3.259 35 N HA 0.236 4.975 4.740 -0.001 0.000 0.308 35 N C -0.280 174.555 175.510 -1.125 0.000 1.334 35 N CA 0.176 52.869 53.050 -0.596 0.000 1.202 35 N CB 0.366 38.700 38.487 -0.255 0.000 1.485 35 N HN 0.181 nan 8.380 nan 0.000 0.549 36 Q N -0.551 118.698 119.800 -0.918 0.000 2.553 36 Q HA 0.680 5.019 4.340 -0.001 0.000 0.293 36 Q C 0.599 176.446 176.000 -0.256 0.000 1.038 36 Q CA -0.758 54.673 55.803 -0.619 0.000 0.777 36 Q CB 1.788 30.348 28.738 -0.296 0.000 1.487 36 Q HN 0.297 nan 8.270 nan 0.000 0.426 37 G N 0.707 109.515 108.800 0.012 0.000 2.466 37 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 37 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 37 G C -0.932 174.128 174.900 0.266 0.000 1.237 37 G CA -0.508 44.671 45.100 0.131 0.000 0.954 37 G HN 0.520 nan 8.290 nan 0.000 0.580 38 E N 1.554 121.869 120.200 0.191 0.000 2.585 38 E HA 0.340 4.690 4.350 -0.001 0.000 0.252 38 E C 0.984 177.627 176.600 0.070 0.000 0.981 38 E CA 0.841 57.311 56.400 0.117 0.000 0.943 38 E CB 0.053 29.794 29.700 0.069 0.000 0.923 38 E HN 0.623 nan 8.360 nan 0.000 0.486 39 R N 0.952 121.456 120.500 0.006 0.000 3.840 39 R HA -0.220 4.120 4.340 -0.001 0.000 0.464 39 R C -0.787 175.388 176.300 -0.208 0.000 0.986 39 R CA 0.714 56.748 56.100 -0.110 0.000 1.305 39 R CB -1.853 28.349 30.300 -0.162 0.000 1.950 39 R HN 0.477 nan 8.270 nan 0.000 0.526 40 Y N 0.734 121.033 120.300 -0.002 0.000 2.327 40 Y HA 0.388 4.938 4.550 -0.001 0.000 0.336 40 Y C 0.484 176.383 175.900 -0.001 0.000 1.035 40 Y CA -0.834 57.262 58.100 -0.007 0.000 1.165 40 Y CB 1.130 39.597 38.460 0.013 0.000 1.181 40 Y HN 0.026 nan 8.280 nan 0.000 0.494 41 L N 5.675 126.978 121.223 0.134 0.000 2.335 41 L HA 0.494 4.833 4.340 -0.001 0.000 0.268 41 L C -1.314 175.631 176.870 0.125 0.000 1.037 41 L CA -0.332 54.566 54.840 0.097 0.000 0.895 41 L CB -0.355 41.731 42.059 0.046 0.000 1.266 41 L HN 0.520 nan 8.230 nan 0.000 0.439 42 N N 5.142 123.922 118.700 0.133 0.000 2.400 42 N HA 0.617 5.357 4.740 -0.001 0.000 0.288 42 N C -1.129 174.447 175.510 0.110 0.000 1.024 42 N CA -0.238 52.893 53.050 0.135 0.000 0.894 42 N CB 2.182 40.731 38.487 0.103 0.000 1.173 42 N HN 0.482 nan 8.380 nan 0.000 0.487 43 L N 1.176 122.479 121.223 0.133 0.000 2.354 43 L HA 0.580 4.920 4.340 -0.001 0.000 0.269 43 L C 0.125 177.075 176.870 0.134 0.000 1.005 43 L CA -0.962 53.943 54.840 0.109 0.000 0.819 43 L CB 2.094 44.209 42.059 0.094 0.000 1.311 43 L HN 0.467 nan 8.230 nan 0.000 0.423 44 K N 1.968 122.421 120.400 0.087 0.000 2.385 44 K HA 0.765 5.084 4.320 -0.001 0.000 0.248 44 K C -1.594 175.009 176.600 0.005 0.000 0.955 44 K CA -0.835 55.501 56.287 0.081 0.000 0.816 44 K CB 2.912 35.456 32.500 0.073 0.000 1.250 44 K HN 0.515 nan 8.250 nan 0.000 0.434 45 L N 1.688 122.893 121.223 -0.030 0.000 2.333 45 L HA 0.436 4.776 4.340 -0.001 0.000 0.280 45 L C -1.343 175.443 176.870 -0.141 0.000 1.004 45 L CA -0.242 54.537 54.840 -0.101 0.000 0.820 45 L CB 2.159 44.141 42.059 -0.128 0.000 1.247 45 L HN 0.841 nan 8.230 nan 0.000 0.416 46 T N 4.254 118.727 114.554 -0.135 0.000 2.758 46 T HA 0.602 4.952 4.350 -0.001 0.000 0.285 46 T C -0.172 174.425 174.700 -0.171 0.000 0.981 46 T CA -0.393 61.619 62.100 -0.147 0.000 0.965 46 T CB 1.441 70.261 68.868 -0.080 0.000 0.927 46 T HN 0.651 nan 8.240 nan 0.000 0.448 47 A N 4.279 126.943 122.820 -0.259 0.000 2.322 47 A HA 0.609 4.929 4.320 -0.001 0.000 0.327 47 A C 0.649 178.198 177.584 -0.057 0.000 1.394 47 A CA -0.570 51.361 52.037 -0.178 0.000 0.921 47 A CB -0.142 18.684 19.000 -0.290 0.000 1.153 47 A HN 0.958 nan 8.150 nan 0.000 0.523 48 D N 1.681 122.070 120.400 -0.017 0.000 4.134 48 D HA -0.248 4.392 4.640 -0.001 0.000 0.141 48 D C 0.291 176.595 176.300 0.007 0.000 0.779 48 D CA 2.058 56.066 54.000 0.013 0.000 1.126 48 D CB -0.809 40.020 40.800 0.049 0.000 0.523 48 D HN 0.539 nan 8.370 nan 0.000 0.513 49 D N 1.605 122.023 120.400 0.031 0.000 2.091 49 D HA 0.028 4.667 4.640 -0.001 0.000 0.199 49 D C 1.049 177.358 176.300 0.016 0.000 0.980 49 D CA 1.079 55.096 54.000 0.029 0.000 0.831 49 D CB 0.012 40.841 40.800 0.048 0.000 0.987 49 D HN 0.190 nan 8.370 nan 0.000 0.460 50 R N 0.278 120.793 120.500 0.024 0.000 2.459 50 R HA 0.297 4.636 4.340 -0.001 0.000 0.281 50 R C 0.336 176.568 176.300 -0.113 0.000 1.050 50 R CA -0.481 55.623 56.100 0.007 0.000 1.055 50 R CB 1.341 31.726 30.300 0.142 0.000 1.045 50 R HN 0.133 nan 8.270 nan 0.000 0.495 51 M N 2.240 121.796 119.600 -0.073 0.000 2.246 51 M HA 0.082 4.562 4.480 -0.001 0.000 0.350 51 M C 0.083 176.257 176.300 -0.210 0.000 1.406 51 M CA 0.543 55.779 55.300 -0.106 0.000 1.089 51 M CB 1.058 33.648 32.600 -0.017 0.000 1.782 51 M HN 0.827 nan 8.290 nan 0.000 0.457 52 A N 4.321 126.919 122.820 -0.369 0.000 2.108 52 A HA 0.675 4.994 4.320 -0.001 0.000 0.206 52 A C 0.441 177.914 177.584 -0.186 0.000 1.212 52 A CA 0.659 52.355 52.037 -0.569 0.000 0.843 52 A CB 0.296 18.567 19.000 -1.215 0.000 0.902 52 A HN 0.918 nan 8.150 nan 0.000 0.477 53 A N -0.975 121.790 122.820 -0.092 0.000 2.610 53 A HA 0.713 5.033 4.320 -0.001 0.000 0.291 53 A C -1.070 176.585 177.584 0.117 0.000 1.086 53 A CA -0.306 51.718 52.037 -0.023 0.000 0.677 53 A CB 0.546 19.490 19.000 -0.093 0.000 1.278 53 A HN 1.327 nan 8.150 nan 0.000 0.414 54 F N -1.781 118.169 119.950 -0.000 0.000 2.686 54 F HA 0.936 5.462 4.527 -0.001 0.000 0.311 54 F C -0.499 175.338 175.800 0.062 0.000 1.128 54 F CA -0.703 57.319 58.000 0.036 0.000 0.946 54 F CB 1.417 40.462 39.000 0.074 0.000 1.336 54 F HN 1.390 nan 8.300 nan 0.000 0.457 55 A N 2.583 125.548 122.820 0.242 0.000 2.459 55 A HA 0.758 5.078 4.320 -0.001 0.000 0.296 55 A C -2.005 175.761 177.584 0.304 0.000 1.039 55 A CA -0.604 51.525 52.037 0.152 0.000 0.698 55 A CB 1.223 20.277 19.000 0.090 0.000 1.261 55 A HN 0.640 nan 8.150 nan 0.000 0.405 56 I N 2.411 123.187 120.570 0.343 0.000 2.330 56 I HA 0.526 4.696 4.170 -0.001 0.000 0.289 56 I C -0.016 176.264 176.117 0.272 0.000 1.001 56 I CA -0.011 61.513 61.300 0.373 0.000 1.193 56 I CB 0.754 39.087 38.000 0.555 0.000 1.345 56 I HN 0.586 nan 8.210 nan 0.000 0.461 57 T N 6.131 120.790 114.554 0.175 0.000 2.893 57 T HA 0.429 4.779 4.350 -0.001 0.000 0.293 57 T C -0.456 174.136 174.700 -0.180 0.000 1.027 57 T CA -0.637 61.436 62.100 -0.045 0.000 0.988 57 T CB 2.473 71.341 68.868 -0.001 0.000 1.043 57 T HN 0.518 nan 8.240 nan 0.000 0.461 58 Q N 1.980 121.463 119.800 -0.529 0.000 2.333 58 Q HA 0.657 4.997 4.340 -0.001 0.000 0.267 58 Q C -1.562 174.241 176.000 -0.328 0.000 1.012 58 Q CA -0.708 54.747 55.803 -0.580 0.000 0.824 58 Q CB 1.452 29.677 28.738 -0.856 0.000 1.290 58 Q HN 0.474 nan 8.270 nan 0.000 0.449 59 V N 4.359 124.136 119.914 -0.228 0.000 2.347 59 V HA 0.434 4.553 4.120 -0.001 0.000 0.280 59 V C -0.605 175.427 176.094 -0.104 0.000 1.021 59 V CA -0.596 61.631 62.300 -0.121 0.000 0.847 59 V CB 1.544 33.322 31.823 -0.075 0.000 0.990 59 V HN 0.569 nan 8.190 nan 0.000 0.444 60 V N 6.443 126.317 119.914 -0.068 0.000 2.531 60 V HA 0.544 4.663 4.120 -0.001 0.000 0.301 60 V C 0.606 176.689 176.094 -0.018 0.000 1.034 60 V CA -0.453 61.819 62.300 -0.047 0.000 0.865 60 V CB 1.196 32.990 31.823 -0.047 0.000 0.995 60 V HN 0.853 nan 8.190 nan 0.000 0.424 61 L N 2.311 123.526 121.223 -0.013 0.000 5.712 61 L HA -0.291 4.048 4.340 -0.001 0.000 0.053 61 L C 0.977 177.851 176.870 0.007 0.000 2.787 61 L CA 1.872 56.712 54.840 -0.000 0.000 1.527 61 L CB -0.692 41.371 42.059 0.006 0.000 2.908 61 L HN 0.980 nan 8.230 nan 0.000 0.994 62 D N -0.900 119.513 120.400 0.021 0.000 2.571 62 D HA 0.264 4.903 4.640 -0.001 0.000 0.239 62 D C -0.065 176.261 176.300 0.044 0.000 1.267 62 D CA -0.094 53.920 54.000 0.025 0.000 0.823 62 D CB 0.315 41.129 40.800 0.022 0.000 1.056 62 D HN 0.573 nan 8.370 nan 0.000 0.494 63 E N -0.099 120.139 120.200 0.064 0.000 2.299 63 E HA 0.785 5.135 4.350 -0.001 0.000 0.265 63 E C -1.080 175.575 176.600 0.091 0.000 0.911 63 E CA -1.397 55.079 56.400 0.126 0.000 0.789 63 E CB 2.353 32.192 29.700 0.232 0.000 1.246 63 E HN 0.168 nan 8.360 nan 0.000 0.427 64 A N 0.895 123.797 122.820 0.136 0.000 2.498 64 A HA 0.680 5.000 4.320 -0.001 0.000 0.298 64 A C -0.982 176.676 177.584 0.124 0.000 1.075 64 A CA -0.639 51.431 52.037 0.056 0.000 0.714 64 A CB 1.943 20.950 19.000 0.013 0.000 1.299 64 A HN 0.435 nan 8.150 nan 0.000 0.407 65 T N 1.905 116.439 114.554 -0.034 0.000 2.809 65 T HA 0.427 4.776 4.350 -0.001 0.000 0.284 65 T C -0.574 174.044 174.700 -0.137 0.000 0.992 65 T CA -0.194 61.909 62.100 0.007 0.000 0.957 65 T CB 0.952 69.854 68.868 0.058 0.000 0.942 65 T HN 0.655 nan 8.240 nan 0.000 0.439 66 L N 4.870 126.136 121.223 0.072 0.000 2.385 66 L HA 0.331 4.670 4.340 -0.001 0.000 0.285 66 L C 0.384 177.426 176.870 0.288 0.000 1.125 66 L CA -0.074 54.829 54.840 0.104 0.000 0.890 66 L CB -0.646 41.476 42.059 0.105 0.000 1.251 66 L HN 0.544 nan 8.230 nan 0.000 0.445 67 F N 2.142 122.268 119.950 0.293 0.000 2.333 67 F HA 0.056 4.582 4.527 -0.001 0.000 0.300 67 F C 1.114 177.205 175.800 0.486 0.000 1.083 67 F CA 0.191 58.449 58.000 0.429 0.000 1.395 67 F CB -0.608 38.722 39.000 0.551 0.000 1.056 67 F HN 0.624 nan 8.300 nan 0.000 0.529 68 N N -0.701 118.293 118.700 0.489 0.000 2.635 68 N HA 0.240 4.979 4.740 -0.001 0.000 0.260 68 N C -1.823 173.737 175.510 0.083 0.000 1.078 68 N CA -0.316 52.871 53.050 0.228 0.000 1.012 68 N CB 1.337 39.834 38.487 0.017 0.000 1.677 68 N HN 0.030 nan 8.380 nan 0.000 0.514 69 I N 1.821 122.384 120.570 -0.010 0.000 2.647 69 I HA 0.868 5.037 4.170 -0.001 0.000 0.295 69 I C -1.283 174.628 176.117 -0.345 0.000 1.078 69 I CA -0.672 60.516 61.300 -0.188 0.000 1.048 69 I CB 1.710 39.688 38.000 -0.035 0.000 1.239 69 I HN 0.686 nan 8.210 nan 0.000 0.421 70 A N 6.894 129.324 122.820 -0.651 0.000 2.429 70 A HA 0.662 4.981 4.320 -0.001 0.000 0.289 70 A C -1.760 175.583 177.584 -0.401 0.000 1.043 70 A CA -0.419 51.250 52.037 -0.613 0.000 0.722 70 A CB 1.475 19.997 19.000 -0.796 0.000 1.243 70 A HN 0.388 nan 8.150 nan 0.000 0.415 71 V N 2.948 122.722 119.914 -0.234 0.000 2.435 71 V HA 0.283 4.402 4.120 -0.001 0.000 0.290 71 V C 0.274 176.328 176.094 -0.066 0.000 1.030 71 V CA -0.699 61.536 62.300 -0.109 0.000 0.881 71 V CB 1.676 33.462 31.823 -0.060 0.000 0.983 71 V HN 0.966 nan 8.190 nan 0.000 0.445 72 D N 5.659 126.076 120.400 0.028 0.000 2.443 72 D HA 0.067 4.706 4.640 -0.001 0.000 0.239 72 D C -1.628 174.699 176.300 0.045 0.000 1.136 72 D CA -1.171 52.861 54.000 0.054 0.000 0.879 72 D CB 2.128 43.026 40.800 0.163 0.000 1.195 72 D HN 0.211 nan 8.370 nan 0.000 0.443 73 P HA -0.161 nan 4.420 nan 0.000 0.216 73 P C 0.597 177.859 177.300 -0.063 0.000 1.154 73 P CA 1.115 64.184 63.100 -0.052 0.000 0.865 73 P CB 0.204 31.860 31.700 -0.074 0.000 0.789 74 D N -2.146 118.203 120.400 -0.084 0.000 2.228 74 D HA -0.139 4.501 4.640 -0.001 0.000 0.203 74 D C 1.100 177.153 176.300 -0.413 0.000 0.988 74 D CA 1.121 54.970 54.000 -0.252 0.000 0.864 74 D CB -0.558 40.051 40.800 -0.318 0.000 0.928 74 D HN 0.261 nan 8.370 nan 0.000 0.469 75 F N 0.135 120.056 119.950 -0.048 0.000 2.678 75 F HA 0.243 4.770 4.527 -0.001 0.000 0.305 75 F C 1.141 176.911 175.800 -0.050 0.000 1.090 75 F CA -0.318 57.657 58.000 -0.043 0.000 1.272 75 F CB 0.172 39.150 39.000 -0.037 0.000 1.060 75 F HN -0.270 nan 8.300 nan 0.000 0.576 76 Q N -0.001 119.833 119.800 0.056 0.000 2.471 76 Q HA 0.240 4.579 4.340 -0.001 0.000 0.223 76 Q C 0.514 176.512 176.000 -0.003 0.000 1.045 76 Q CA -0.317 55.494 55.803 0.012 0.000 0.956 76 Q CB 0.302 29.022 28.738 -0.030 0.000 1.249 76 Q HN 0.096 nan 8.270 nan 0.000 0.549 77 R N 0.061 120.552 120.500 -0.016 0.000 3.484 77 R HA -0.259 4.080 4.340 -0.001 0.000 0.260 77 R C -0.072 176.225 176.300 -0.004 0.000 1.053 77 R CA 0.723 56.812 56.100 -0.019 0.000 0.703 77 R CB -0.990 29.292 30.300 -0.030 0.000 1.089 77 R HN 0.458 nan 8.270 nan 0.000 0.459 78 R N -0.639 119.871 120.500 0.018 0.000 2.543 78 R HA 0.141 4.480 4.340 -0.001 0.000 0.323 78 R C 1.100 177.419 176.300 0.031 0.000 1.002 78 R CA 0.510 56.629 56.100 0.031 0.000 1.106 78 R CB 1.305 31.644 30.300 0.064 0.000 1.280 78 R HN 0.430 nan 8.270 nan 0.000 0.549 79 G N 1.351 110.162 108.800 0.019 0.000 2.143 79 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.249 79 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.249 79 G C 0.711 175.622 174.900 0.019 0.000 0.981 79 G CA 0.128 45.238 45.100 0.018 0.000 0.665 79 G HN 0.269 nan 8.290 nan 0.000 0.528 80 L N 0.129 121.362 121.223 0.016 0.000 2.162 80 L HA 0.180 4.520 4.340 -0.001 0.000 0.205 80 L C 3.064 179.927 176.870 -0.011 0.000 1.086 80 L CA 1.300 56.137 54.840 -0.005 0.000 0.778 80 L CB -0.774 41.278 42.059 -0.011 0.000 0.928 80 L HN 0.302 nan 8.230 nan 0.000 0.446 81 G N 0.629 109.425 108.800 -0.007 0.000 2.491 81 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 81 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 81 G C 1.704 176.623 174.900 0.033 0.000 1.180 81 G CA 1.047 46.144 45.100 -0.004 0.000 0.774 81 G HN 0.295 nan 8.290 nan 0.000 0.562 82 R N -0.219 120.304 120.500 0.038 0.000 2.083 82 R HA -0.012 4.328 4.340 -0.001 0.000 0.237 82 R C 2.511 178.863 176.300 0.087 0.000 1.137 82 R CA 1.815 57.956 56.100 0.069 0.000 0.951 82 R CB -0.409 29.923 30.300 0.053 0.000 0.851 82 R HN 0.422 nan 8.270 nan 0.000 0.434 83 M N 0.574 120.213 119.600 0.066 0.000 2.080 83 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 83 M C 2.078 178.444 176.300 0.110 0.000 1.068 83 M CA 1.579 56.935 55.300 0.093 0.000 1.109 83 M CB -0.153 32.465 32.600 0.030 0.000 1.342 83 M HN 0.361 nan 8.290 nan 0.000 0.405 84 L N 0.866 122.109 121.223 0.033 0.000 2.046 84 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 84 L C 2.075 179.009 176.870 0.107 0.000 1.077 84 L CA 1.761 56.616 54.840 0.026 0.000 0.747 84 L CB -0.880 41.176 42.059 -0.006 0.000 0.896 84 L HN 0.379 nan 8.230 nan 0.000 0.432 85 L N -0.609 120.683 121.223 0.115 0.000 2.042 85 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 85 L C 2.568 179.529 176.870 0.152 0.000 1.076 85 L CA 1.663 56.591 54.840 0.147 0.000 0.749 85 L CB -0.322 41.848 42.059 0.186 0.000 0.893 85 L HN 0.388 nan 8.230 nan 0.000 0.432 86 E N -1.241 119.053 120.200 0.157 0.000 2.077 86 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 86 E C 2.051 178.716 176.600 0.108 0.000 0.989 86 E CA 1.297 57.773 56.400 0.125 0.000 0.800 86 E CB -0.072 29.699 29.700 0.118 0.000 0.746 86 E HN 0.529 nan 8.360 nan 0.000 0.452 87 H N -0.046 119.044 119.070 0.033 0.000 2.387 87 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 87 H C 1.860 177.203 175.328 0.026 0.000 1.090 87 H CA 1.188 57.251 56.048 0.025 0.000 1.332 87 H CB -0.083 29.692 29.762 0.022 0.000 1.386 87 H HN 0.083 nan 8.280 nan 0.000 0.516 88 L N 0.189 121.501 121.223 0.148 0.000 2.027 88 L HA -0.057 4.282 4.340 -0.001 0.000 0.206 88 L C 1.924 178.828 176.870 0.056 0.000 1.074 88 L CA 1.386 56.285 54.840 0.098 0.000 0.745 88 L CB -0.649 41.471 42.059 0.102 0.000 0.898 88 L HN 0.229 nan 8.230 nan 0.000 0.433 89 I N 0.055 120.656 120.570 0.051 0.000 2.163 89 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 89 I C 2.101 178.213 176.117 -0.008 0.000 1.085 89 I CA 1.521 62.828 61.300 0.012 0.000 1.347 89 I CB -0.629 37.373 38.000 0.004 0.000 1.044 89 I HN 0.293 nan 8.210 nan 0.000 0.408 90 D N 0.388 120.776 120.400 -0.019 0.000 2.123 90 D HA -0.239 4.400 4.640 -0.001 0.000 0.196 90 D C 2.046 178.328 176.300 -0.030 0.000 0.992 90 D CA 1.397 55.373 54.000 -0.040 0.000 0.833 90 D CB -0.264 40.481 40.800 -0.093 0.000 0.954 90 D HN 0.338 nan 8.370 nan 0.000 0.455 91 E N 0.671 120.863 120.200 -0.013 0.000 2.072 91 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 91 E C 2.218 178.811 176.600 -0.011 0.000 0.985 91 E CA 0.692 57.087 56.400 -0.009 0.000 0.801 91 E CB -0.407 29.306 29.700 0.020 0.000 0.750 91 E HN 0.238 nan 8.360 nan 0.000 0.452 92 L N 0.788 122.010 121.223 -0.001 0.000 2.083 92 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 92 L C 2.714 179.583 176.870 -0.002 0.000 1.083 92 L CA 1.474 56.312 54.840 -0.004 0.000 0.752 92 L CB -0.583 41.473 42.059 -0.004 0.000 0.899 92 L HN 0.249 nan 8.230 nan 0.000 0.433 93 E N 0.488 120.688 120.200 0.001 0.000 2.047 93 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 93 E C 2.131 178.770 176.600 0.066 0.000 0.987 93 E CA 2.090 58.510 56.400 0.034 0.000 0.799 93 E CB -0.129 29.595 29.700 0.040 0.000 0.752 93 E HN 0.551 nan 8.360 nan 0.000 0.449 94 T N -1.386 113.150 114.554 -0.029 0.000 2.897 94 T HA -0.100 4.249 4.350 -0.001 0.000 0.271 94 T C 1.854 176.495 174.700 -0.099 0.000 1.084 94 T CA 1.043 63.022 62.100 -0.201 0.000 1.123 94 T CB -0.281 68.448 68.868 -0.231 0.000 0.865 94 T HN 0.104 nan 8.240 nan 0.000 0.496 95 R N 0.382 120.864 120.500 -0.029 0.000 2.334 95 R HA 0.367 4.706 4.340 -0.001 0.000 0.216 95 R C 1.697 178.007 176.300 0.017 0.000 0.905 95 R CA 0.373 56.466 56.100 -0.011 0.000 1.064 95 R CB 0.199 30.492 30.300 -0.012 0.000 1.046 95 R HN 0.569 nan 8.270 nan 0.000 0.508 96 G N 0.741 109.567 108.800 0.044 0.000 2.141 96 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 96 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 96 G C 0.086 175.000 174.900 0.023 0.000 0.982 96 G CA -0.074 45.054 45.100 0.048 0.000 0.662 96 G HN 0.125 nan 8.290 nan 0.000 0.527 97 V N 1.205 121.128 119.914 0.014 0.000 2.530 97 V HA 0.398 4.517 4.120 -0.001 0.000 0.282 97 V C 1.698 177.786 176.094 -0.010 0.000 1.048 97 V CA 0.384 62.687 62.300 0.005 0.000 0.997 97 V CB 1.500 33.323 31.823 -0.000 0.000 0.987 97 V HN 0.977 nan 8.190 nan 0.000 0.477 98 V N 1.540 121.446 119.914 -0.014 0.000 3.661 98 V HA 0.377 4.496 4.120 -0.001 0.000 0.271 98 V C 0.551 176.594 176.094 -0.085 0.000 1.315 98 V CA 0.447 62.722 62.300 -0.040 0.000 1.072 98 V CB 0.534 32.342 31.823 -0.025 0.000 0.830 98 V HN 0.793 nan 8.190 nan 0.000 0.443 99 T N 2.648 117.156 114.554 -0.077 0.000 2.991 99 T HA 0.631 4.981 4.350 -0.001 0.000 0.303 99 T C -1.394 173.220 174.700 -0.144 0.000 1.015 99 T CA -0.129 61.860 62.100 -0.186 0.000 1.007 99 T CB 2.212 70.971 68.868 -0.182 0.000 1.034 99 T HN 0.247 nan 8.240 nan 0.000 0.446 100 L N 3.496 124.567 121.223 -0.254 0.000 2.307 100 L HA 0.794 5.133 4.340 -0.001 0.000 0.284 100 L C -1.666 175.158 176.870 -0.077 0.000 1.023 100 L CA -0.481 54.307 54.840 -0.087 0.000 0.810 100 L CB 0.598 42.610 42.059 -0.078 0.000 1.231 100 L HN 0.694 nan 8.230 nan 0.000 0.423 101 W N 6.046 127.406 121.300 0.099 0.000 2.647 101 W HA 0.720 5.380 4.660 -0.001 0.000 0.353 101 W C -0.826 175.780 176.519 0.146 0.000 1.080 101 W CA -0.519 56.910 57.345 0.141 0.000 1.208 101 W CB 1.664 31.173 29.460 0.081 0.000 1.396 101 W HN 0.503 nan 8.180 nan 0.000 0.573 102 L N -1.066 120.378 121.223 0.368 0.000 2.775 102 L HA 0.719 5.058 4.340 -0.001 0.000 0.263 102 L C -1.393 175.566 176.870 0.149 0.000 1.017 102 L CA -1.329 53.613 54.840 0.170 0.000 0.891 102 L CB 1.610 43.587 42.059 -0.136 0.000 1.482 102 L HN 0.262 nan 8.230 nan 0.000 0.410 103 E N 0.327 120.624 120.200 0.162 0.000 2.199 103 E HA 0.815 5.164 4.350 -0.001 0.000 0.269 103 E C -1.323 175.448 176.600 0.285 0.000 0.899 103 E CA -0.727 55.780 56.400 0.178 0.000 0.772 103 E CB 2.613 32.411 29.700 0.165 0.000 1.155 103 E HN 0.681 nan 8.360 nan 0.000 0.408 104 V N 2.759 122.854 119.914 0.301 0.000 2.888 104 V HA 0.430 4.550 4.120 -0.001 0.000 0.309 104 V C -0.897 175.337 176.094 0.232 0.000 1.114 104 V CA -0.873 61.598 62.300 0.285 0.000 0.940 104 V CB 1.804 33.791 31.823 0.274 0.000 1.021 104 V HN 0.647 nan 8.190 nan 0.000 0.426 105 R N 3.711 124.136 120.500 -0.125 0.000 2.537 105 R HA 0.155 4.495 4.340 -0.001 0.000 0.281 105 R C 1.433 177.734 176.300 0.002 0.000 0.988 105 R CA 0.623 56.570 56.100 -0.256 0.000 1.077 105 R CB 0.709 30.760 30.300 -0.414 0.000 0.932 105 R HN 0.953 nan 8.270 nan 0.000 0.409 106 A N 2.188 125.053 122.820 0.074 0.000 2.019 106 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 106 A C 1.854 179.461 177.584 0.039 0.000 1.164 106 A CA 1.827 53.910 52.037 0.077 0.000 0.644 106 A CB -0.206 18.852 19.000 0.095 0.000 0.805 106 A HN 0.779 nan 8.150 nan 0.000 0.449 107 S N -0.688 115.023 115.700 0.018 0.000 2.575 107 S HA 0.056 4.526 4.470 -0.001 0.000 0.215 107 S C 0.580 175.172 174.600 -0.013 0.000 0.966 107 S CA -0.030 58.174 58.200 0.006 0.000 0.911 107 S CB -0.421 62.786 63.200 0.011 0.000 0.780 107 S HN 0.387 nan 8.310 nan 0.000 0.514 108 N N 2.234 120.920 118.700 -0.024 0.000 2.739 108 N HA 0.401 5.141 4.740 -0.001 0.000 0.266 108 N C 1.030 176.505 175.510 -0.058 0.000 1.168 108 N CA 0.283 53.308 53.050 -0.043 0.000 1.055 108 N CB 0.546 39.006 38.487 -0.044 0.000 1.393 108 N HN 0.395 nan 8.380 nan 0.000 0.514 109 A N 3.159 125.948 122.820 -0.051 0.000 1.933 109 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 109 A C 2.174 179.703 177.584 -0.092 0.000 1.175 109 A CA 1.678 53.681 52.037 -0.055 0.000 0.628 109 A CB -0.685 18.292 19.000 -0.038 0.000 0.814 109 A HN 0.621 nan 8.150 nan 0.000 0.444 110 A N 0.110 122.868 122.820 -0.104 0.000 1.849 110 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 110 A C 2.572 180.007 177.584 -0.249 0.000 1.202 110 A CA 2.731 54.683 52.037 -0.142 0.000 0.629 110 A CB -1.295 17.632 19.000 -0.122 0.000 0.834 110 A HN 1.161 nan 8.150 nan 0.000 0.447 111 A N -0.448 122.189 122.820 -0.304 0.000 1.902 111 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 111 A C 2.159 179.182 177.584 -0.936 0.000 1.181 111 A CA 1.521 53.171 52.037 -0.645 0.000 0.623 111 A CB -0.678 18.076 19.000 -0.410 0.000 0.818 111 A HN 0.521 nan 8.150 nan 0.000 0.443 112 I N -0.112 120.221 120.570 -0.394 0.000 2.163 112 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 112 I C 2.982 179.001 176.117 -0.163 0.000 1.085 112 I CA 1.289 62.486 61.300 -0.171 0.000 1.347 112 I CB -0.400 37.579 38.000 -0.035 0.000 1.044 112 I HN 0.366 nan 8.210 nan 0.000 0.408 113 A N 0.587 123.311 122.820 -0.161 0.000 1.933 113 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 113 A C 2.252 179.771 177.584 -0.108 0.000 1.175 113 A CA 1.626 53.605 52.037 -0.096 0.000 0.628 113 A CB -0.761 18.192 19.000 -0.079 0.000 0.814 113 A HN 0.423 nan 8.150 nan 0.000 0.444 114 L N -1.169 119.913 121.223 -0.236 0.000 1.976 114 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 114 L C 2.338 179.194 176.870 -0.023 0.000 1.071 114 L CA 2.127 56.857 54.840 -0.183 0.000 0.746 114 L CB -0.952 40.922 42.059 -0.307 0.000 0.890 114 L HN 0.440 nan 8.230 nan 0.000 0.432 115 Y N 0.435 120.718 120.300 -0.029 0.000 2.165 115 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 115 Y C 2.690 178.709 175.900 0.198 0.000 1.155 115 Y CA 1.479 59.571 58.100 -0.014 0.000 1.164 115 Y CB -1.154 37.054 38.460 -0.420 0.000 0.978 115 Y HN 0.393 nan 8.280 nan 0.000 0.513 116 E N -0.076 120.259 120.200 0.224 0.000 2.077 116 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 116 E C 2.339 179.025 176.600 0.144 0.000 0.989 116 E CA 1.647 58.154 56.400 0.177 0.000 0.800 116 E CB -0.155 29.602 29.700 0.094 0.000 0.746 116 E HN 0.484 nan 8.360 nan 0.000 0.452 117 S N 0.096 115.861 115.700 0.109 0.000 2.481 117 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 117 S C 1.798 176.461 174.600 0.105 0.000 0.996 117 S CA 0.503 58.751 58.200 0.081 0.000 0.942 117 S CB -0.138 63.090 63.200 0.047 0.000 0.768 117 S HN 0.194 nan 8.310 nan 0.000 0.520 118 L N 0.615 121.947 121.223 0.181 0.000 2.558 118 L HA 0.317 4.657 4.340 -0.001 0.000 0.225 118 L C 1.887 178.818 176.870 0.101 0.000 1.128 118 L CA 0.523 55.471 54.840 0.180 0.000 0.868 118 L CB -0.262 41.989 42.059 0.321 0.000 1.006 118 L HN 0.635 nan 8.230 nan 0.000 0.454 119 G N -0.979 107.888 108.800 0.111 0.000 2.168 119 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.197 119 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.197 119 G C 0.118 174.992 174.900 -0.043 0.000 0.997 119 G CA -0.713 44.387 45.100 0.001 0.000 0.658 119 G HN 0.080 nan 8.290 nan 0.000 0.513 120 F N 1.878 121.832 119.950 0.007 0.000 2.518 120 F HA 0.418 4.945 4.527 -0.001 0.000 0.359 120 F C 0.941 176.733 175.800 -0.013 0.000 1.118 120 F CA 0.133 58.122 58.000 -0.018 0.000 1.287 120 F CB 0.592 39.611 39.000 0.032 0.000 1.132 120 F HN 0.000 nan 8.300 nan 0.000 0.587 121 N N 1.514 120.291 118.700 0.129 0.000 2.272 121 N HA 0.122 4.862 4.740 -0.001 0.000 0.305 121 N C -1.035 174.530 175.510 0.092 0.000 1.103 121 N CA -0.834 52.264 53.050 0.080 0.000 0.791 121 N CB 1.759 40.248 38.487 0.004 0.000 1.356 121 N HN 0.609 nan 8.380 nan 0.000 0.486 122 E N 0.744 120.997 120.200 0.088 0.000 2.417 122 E HA 0.184 4.533 4.350 -0.001 0.000 0.261 122 E C 0.112 176.757 176.600 0.075 0.000 1.000 122 E CA -0.210 56.243 56.400 0.088 0.000 0.919 122 E CB 0.600 30.346 29.700 0.076 0.000 0.955 122 E HN 0.664 nan 8.360 nan 0.000 0.455 123 A N 4.095 126.979 122.820 0.107 0.000 1.909 123 A HA 0.149 4.469 4.320 -0.001 0.000 0.209 123 A C 0.977 178.634 177.584 0.121 0.000 1.247 123 A CA 0.917 53.033 52.037 0.132 0.000 0.660 123 A CB 0.507 19.667 19.000 0.267 0.000 0.910 123 A HN 0.609 nan 8.150 nan 0.000 0.465 124 T N -1.440 113.186 114.554 0.119 0.000 2.821 124 T HA 0.576 4.925 4.350 -0.001 0.000 0.306 124 T C -1.895 172.836 174.700 0.052 0.000 1.313 124 T CA -0.373 61.774 62.100 0.077 0.000 1.012 124 T CB 0.986 69.897 68.868 0.073 0.000 1.298 124 T HN 0.153 nan 8.240 nan 0.000 0.502 125 I N 2.286 122.874 120.570 0.031 0.000 2.474 125 I HA 0.563 4.733 4.170 -0.001 0.000 0.294 125 I C 0.026 176.136 176.117 -0.011 0.000 1.005 125 I CA -0.834 60.477 61.300 0.018 0.000 1.113 125 I CB 1.574 39.596 38.000 0.036 0.000 1.289 125 I HN 0.285 nan 8.210 nan 0.000 0.436 126 R N 5.987 126.458 120.500 -0.048 0.000 2.246 126 R HA 0.431 4.770 4.340 -0.001 0.000 0.332 126 R C -0.565 175.751 176.300 0.026 0.000 0.974 126 R CA -0.848 55.219 56.100 -0.054 0.000 0.837 126 R CB 1.289 31.462 30.300 -0.210 0.000 1.145 126 R HN 0.546 nan 8.270 nan 0.000 0.467 127 R N 1.969 122.492 120.500 0.037 0.000 2.590 127 R HA 0.046 4.385 4.340 -0.001 0.000 0.274 127 R C 0.482 176.820 176.300 0.064 0.000 1.061 127 R CA -0.049 56.085 56.100 0.056 0.000 1.081 127 R CB 0.308 30.628 30.300 0.033 0.000 0.984 127 R HN 0.576 nan 8.270 nan 0.000 0.448 128 N N 1.238 119.991 118.700 0.089 0.000 2.721 128 N HA -0.289 4.450 4.740 -0.001 0.000 0.249 128 N C -0.047 175.482 175.510 0.031 0.000 1.072 128 N CA 1.026 54.103 53.050 0.046 0.000 0.710 128 N CB -1.161 37.247 38.487 -0.133 0.000 0.993 128 N HN 0.650 nan 8.380 nan 0.000 0.547 129 Y N -0.209 120.071 120.300 -0.033 0.000 2.286 129 Y HA 0.028 4.578 4.550 -0.001 0.000 0.293 129 Y C 0.377 176.178 175.900 -0.165 0.000 1.124 129 Y CA 1.104 59.116 58.100 -0.148 0.000 1.178 129 Y CB 0.238 38.559 38.460 -0.230 0.000 1.010 129 Y HN 0.166 nan 8.280 nan 0.000 0.536 130 Y N 2.316 122.694 120.300 0.131 0.000 2.361 130 Y HA 0.394 4.943 4.550 -0.001 0.000 0.332 130 Y C -2.099 173.789 175.900 -0.020 0.000 1.101 130 Y CA -3.281 54.822 58.100 0.005 0.000 1.137 130 Y CB 0.652 39.155 38.460 0.071 0.000 1.207 130 Y HN -0.062 nan 8.280 nan 0.000 0.463 131 P HA 0.206 nan 4.420 nan 0.000 0.276 131 P C -0.576 176.318 177.300 -0.676 0.000 1.244 131 P CA -0.313 62.547 63.100 -0.401 0.000 0.801 131 P CB 1.641 33.058 31.700 -0.473 0.000 1.006 132 T N -3.167 111.063 114.554 -0.539 0.000 2.888 132 T HA 0.591 4.940 4.350 -0.001 0.000 0.288 132 T C 1.164 175.814 174.700 -0.083 0.000 1.063 132 T CA -0.433 61.464 62.100 -0.339 0.000 1.010 132 T CB 0.952 69.784 68.868 -0.062 0.000 1.214 132 T HN 0.252 nan 8.240 nan 0.000 0.533 133 A N 0.335 123.320 122.820 0.275 0.000 2.172 133 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 133 A C 1.655 179.284 177.584 0.074 0.000 1.154 133 A CA 1.301 53.477 52.037 0.232 0.000 0.701 133 A CB -0.589 18.538 19.000 0.210 0.000 0.789 133 A HN 0.826 nan 8.150 nan 0.000 0.465 134 Q N -1.847 117.966 119.800 0.022 0.000 2.088 134 Q HA 0.446 4.785 4.340 -0.001 0.000 0.270 134 Q C 0.254 176.227 176.000 -0.046 0.000 0.854 134 Q CA 0.588 56.387 55.803 -0.007 0.000 1.104 134 Q CB -0.226 28.522 28.738 0.016 0.000 1.251 134 Q HN 0.768 nan 8.270 nan 0.000 0.436 135 G N 0.430 109.148 108.800 -0.136 0.000 2.350 135 G HA2 0.044 4.004 3.960 -0.001 0.000 0.085 135 G HA3 0.044 4.004 3.960 -0.001 0.000 0.085 135 G C -1.254 173.379 174.900 -0.446 0.000 1.159 135 G CA -0.609 44.367 45.100 -0.205 0.000 1.146 135 G HN 0.292 nan 8.290 nan 0.000 0.449 136 H N 0.492 119.557 119.070 -0.008 0.000 2.928 136 H HA 0.734 5.289 4.556 -0.001 0.000 0.371 136 H C -1.054 174.300 175.328 0.045 0.000 1.186 136 H CA -0.358 55.691 56.048 0.002 0.000 1.134 136 H CB 2.400 32.170 29.762 0.012 0.000 1.824 136 H HN 0.575 nan 8.280 nan 0.000 0.554 137 E N 0.741 121.086 120.200 0.242 0.000 2.288 137 E HA 0.188 4.538 4.350 -0.001 0.000 0.268 137 E C -1.129 175.651 176.600 0.300 0.000 0.885 137 E CA -0.899 55.632 56.400 0.219 0.000 0.767 137 E CB 1.888 31.693 29.700 0.175 0.000 1.220 137 E HN 0.435 nan 8.360 nan 0.000 0.427 138 D N 1.014 121.553 120.400 0.230 0.000 2.399 138 D HA 0.267 4.906 4.640 -0.001 0.000 0.241 138 D C -0.725 175.781 176.300 0.343 0.000 1.133 138 D CA 0.241 54.379 54.000 0.229 0.000 0.890 138 D CB 1.175 42.059 40.800 0.141 0.000 1.201 138 D HN 0.394 nan 8.370 nan 0.000 0.432 139 A N 2.314 125.299 122.820 0.274 0.000 2.304 139 A HA 0.548 4.867 4.320 -0.001 0.000 0.323 139 A C -0.063 177.575 177.584 0.092 0.000 1.195 139 A CA -0.649 51.539 52.037 0.253 0.000 0.826 139 A CB 0.410 19.283 19.000 -0.211 0.000 1.184 139 A HN 0.542 nan 8.150 nan 0.000 0.496 140 I N 3.642 124.293 120.570 0.135 0.000 2.315 140 I HA 0.210 4.380 4.170 -0.001 0.000 0.291 140 I C -0.539 175.628 176.117 0.083 0.000 1.006 140 I CA -0.460 60.896 61.300 0.094 0.000 1.265 140 I CB 1.108 39.174 38.000 0.110 0.000 1.387 140 I HN 0.409 nan 8.210 nan 0.000 0.475 141 I N 7.507 128.120 120.570 0.072 0.000 2.304 141 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 141 I C 0.023 176.259 176.117 0.199 0.000 1.018 141 I CA -0.162 61.216 61.300 0.131 0.000 1.260 141 I CB 0.703 38.779 38.000 0.125 0.000 1.390 141 I HN 0.511 nan 8.210 nan 0.000 0.475 142 M N 5.293 125.021 119.600 0.213 0.000 2.465 142 M HA 0.710 5.190 4.480 -0.001 0.000 0.316 142 M C -0.380 176.038 176.300 0.197 0.000 1.121 142 M CA -0.651 54.766 55.300 0.196 0.000 0.934 142 M CB 2.652 35.348 32.600 0.160 0.000 1.692 142 M HN 0.612 nan 8.290 nan 0.000 0.444 143 A N 2.963 125.759 122.820 -0.040 0.000 2.343 143 A HA 0.797 5.117 4.320 -0.001 0.000 0.316 143 A C -1.487 175.833 177.584 -0.440 0.000 1.104 143 A CA -0.644 51.084 52.037 -0.515 0.000 0.768 143 A CB 1.190 19.549 19.000 -1.068 0.000 1.213 143 A HN 0.785 nan 8.150 nan 0.000 0.456 144 L N 4.948 125.731 121.223 -0.733 0.000 2.280 144 L HA 0.610 4.950 4.340 -0.001 0.000 0.287 144 L C -2.424 174.116 176.870 -0.551 0.000 1.023 144 L CA -1.955 52.356 54.840 -0.882 0.000 0.819 144 L CB 1.462 42.541 42.059 -1.634 0.000 1.212 144 L HN 0.404 nan 8.230 nan 0.000 0.420 145 P HA 0.247 nan 4.420 nan 0.000 0.281 145 P C -0.860 176.308 177.300 -0.220 0.000 1.252 145 P CA 0.124 63.066 63.100 -0.263 0.000 0.778 145 P CB 0.775 32.360 31.700 -0.191 0.000 0.895 146 I N 1.909 122.376 120.570 -0.172 0.000 2.328 146 I HA 0.156 4.325 4.170 -0.001 0.000 0.287 146 I C 0.688 176.755 176.117 -0.084 0.000 1.012 146 I CA -0.524 60.702 61.300 -0.124 0.000 1.195 146 I CB 0.994 38.932 38.000 -0.103 0.000 1.350 146 I HN 0.186 nan 8.210 nan 0.000 0.464 147 S N 6.893 122.549 115.700 -0.073 0.000 2.560 147 S HA 0.272 4.742 4.470 -0.001 0.000 0.284 147 S C 0.191 174.766 174.600 -0.042 0.000 1.327 147 S CA -0.273 57.894 58.200 -0.056 0.000 1.055 147 S CB 0.429 63.598 63.200 -0.052 0.000 0.868 147 S HN 0.458 nan 8.310 nan 0.000 0.506 148 M N 3.157 122.729 119.600 -0.046 0.000 2.217 148 M HA 0.236 4.716 4.480 -0.001 0.000 0.354 148 M C 0.230 176.484 176.300 -0.077 0.000 1.225 148 M CA 0.330 55.597 55.300 -0.054 0.000 1.137 148 M CB 0.583 33.141 32.600 -0.070 0.000 1.576 148 M HN 0.488 nan 8.290 nan 0.000 0.461 149 K N 1.897 122.238 120.400 -0.098 0.000 2.258 149 K HA 0.650 4.969 4.320 -0.001 0.000 0.236 149 K C -0.979 175.460 176.600 -0.267 0.000 1.008 149 K CA -0.854 55.371 56.287 -0.104 0.000 0.869 149 K CB 1.554 34.061 32.500 0.012 0.000 1.171 149 K HN 0.535 nan 8.250 nan 0.000 0.447 150 L N 1.730 122.859 121.223 -0.157 0.000 2.439 150 L HA 0.191 4.531 4.340 -0.001 0.000 0.269 150 L C 0.239 177.072 176.870 -0.061 0.000 1.179 150 L CA 0.157 54.900 54.840 -0.163 0.000 0.828 150 L CB 0.316 42.335 42.059 -0.066 0.000 1.106 150 L HN 0.577 nan 8.230 nan 0.000 0.467 151 H N 0.000 119.062 119.070 -0.013 0.000 2.539 151 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 151 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496