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 1dzk_1_A DATA FIRST_RESID 10 DATA SEQUENCE FELSGKWITS YIGSSDLEKI GENAPFQVFM RSIEFDDKES KVYLNFFSKE DATA SEQUENCE NGIcEEFSLI GTKQEGNTYD VNYAGNNKFV VSYASETALI ISNINVDEEG DATA SEQUENCE DKTIMTGLLG KGTDIEDQDL EKFKEVTREN GIPEENIVNI IERDDcPA 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.828 175.800 0.047 0.000 0.967 10 F CA 0.000 58.016 58.000 0.027 0.000 1.383 10 F CB 0.000 39.000 39.000 0.001 0.000 1.145 11 E N 3.152 123.385 120.200 0.054 0.000 2.151 11 E HA 0.552 4.895 4.350 -0.011 0.000 0.275 11 E C -0.247 176.461 176.600 0.179 0.000 0.936 11 E CA -0.391 56.080 56.400 0.118 0.000 0.777 11 E CB 1.341 31.109 29.700 0.113 0.000 1.108 11 E HN 0.462 nan 8.360 nan 0.000 0.401 12 L N 1.841 123.216 121.223 0.254 0.000 2.446 12 L HA 0.216 4.549 4.340 -0.011 0.000 0.219 12 L C 0.492 177.840 176.870 0.796 0.000 1.116 12 L CA 0.608 55.706 54.840 0.429 0.000 0.844 12 L CB -0.486 41.587 42.059 0.023 0.000 0.970 12 L HN 0.283 nan 8.230 nan 0.000 0.457 13 S N -0.455 115.602 115.700 0.594 0.000 2.565 13 S HA 0.675 5.138 4.470 -0.011 0.000 0.274 13 S C 0.593 175.359 174.600 0.276 0.000 1.309 13 S CA 0.149 58.637 58.200 0.481 0.000 1.043 13 S CB 1.261 64.648 63.200 0.313 0.000 0.939 13 S HN 0.492 nan 8.310 nan 0.000 0.504 14 G N 1.821 110.721 108.800 0.167 0.000 2.302 14 G HA2 0.066 4.019 3.960 -0.011 0.000 0.264 14 G HA3 0.066 4.019 3.960 -0.011 0.000 0.264 14 G C -1.261 173.507 174.900 -0.220 0.000 1.335 14 G CA -1.007 44.040 45.100 -0.089 0.000 0.982 14 G HN 0.710 nan 8.290 nan 0.000 0.473 15 K N -0.364 119.808 120.400 -0.380 0.000 2.322 15 K HA 0.474 4.787 4.320 -0.011 0.000 0.283 15 K C -1.311 174.943 176.600 -0.576 0.000 1.042 15 K CA -0.347 55.752 56.287 -0.313 0.000 0.958 15 K CB 0.450 32.808 32.500 -0.237 0.000 0.984 15 K HN 0.463 nan 8.250 nan 0.000 0.473 16 W N 5.337 126.658 121.300 0.036 0.000 3.042 16 W HA 0.367 5.022 4.660 -0.009 0.000 0.337 16 W C -0.999 175.549 176.519 0.048 0.000 1.086 16 W CA -0.938 56.431 57.345 0.040 0.000 1.236 16 W CB 1.331 30.815 29.460 0.040 0.000 1.381 16 W HN 0.220 nan 8.180 nan 0.000 0.472 17 I N 2.656 123.402 120.570 0.293 0.000 2.474 17 I HA 0.326 4.489 4.170 -0.011 0.000 0.294 17 I C 0.355 176.574 176.117 0.171 0.000 1.005 17 I CA -0.893 60.524 61.300 0.195 0.000 1.113 17 I CB 1.480 39.553 38.000 0.121 0.000 1.289 17 I HN 0.279 nan 8.210 nan 0.000 0.436 18 T N 4.688 119.324 114.554 0.137 0.000 2.851 18 T HA 0.228 4.572 4.350 -0.011 0.000 0.298 18 T C 1.150 175.862 174.700 0.020 0.000 0.977 18 T CA -0.243 61.895 62.100 0.064 0.000 1.126 18 T CB 0.847 69.733 68.868 0.030 0.000 0.916 18 T HN 0.713 nan 8.240 nan 0.000 0.529 19 S N 1.516 117.189 115.700 -0.045 0.000 2.566 19 S HA 0.238 4.702 4.470 -0.011 0.000 0.234 19 S C -0.314 174.022 174.600 -0.441 0.000 1.075 19 S CA -0.020 58.079 58.200 -0.169 0.000 0.926 19 S CB 0.150 63.333 63.200 -0.029 0.000 0.811 19 S HN 0.689 nan 8.310 nan 0.000 0.518 20 Y N 0.009 120.145 120.300 -0.274 0.000 2.562 20 Y HA 0.676 5.220 4.550 -0.010 0.000 0.345 20 Y C -0.807 174.900 175.900 -0.321 0.000 1.045 20 Y CA -1.109 56.790 58.100 -0.335 0.000 1.028 20 Y CB 1.403 39.511 38.460 -0.587 0.000 1.297 20 Y HN -0.013 nan 8.280 nan 0.000 0.463 21 I N 1.254 121.890 120.570 0.111 0.000 2.686 21 I HA 0.701 4.864 4.170 -0.011 0.000 0.295 21 I C -0.251 176.055 176.117 0.314 0.000 1.114 21 I CA -0.796 60.617 61.300 0.187 0.000 1.038 21 I CB 2.563 40.599 38.000 0.060 0.000 1.238 21 I HN 0.776 nan 8.210 nan 0.000 0.420 22 G N 2.256 111.249 108.800 0.322 0.000 2.482 22 G HA2 0.656 4.609 3.960 -0.011 0.000 0.317 22 G HA3 0.656 4.609 3.960 -0.011 0.000 0.317 22 G C -1.513 173.421 174.900 0.057 0.000 1.241 22 G CA -0.441 44.760 45.100 0.168 0.000 0.967 22 G HN 0.465 nan 8.290 nan 0.000 0.482 23 S N -0.706 115.006 115.700 0.019 0.000 2.536 23 S HA 0.477 4.941 4.470 -0.011 0.000 0.271 23 S C 1.179 175.763 174.600 -0.027 0.000 1.134 23 S CA 0.171 58.359 58.200 -0.020 0.000 0.897 23 S CB 1.632 64.823 63.200 -0.015 0.000 1.094 23 S HN 1.194 nan 8.310 nan 0.000 0.473 24 S N 1.920 117.592 115.700 -0.046 0.000 2.489 24 S HA 0.089 4.553 4.470 -0.011 0.000 0.228 24 S C 0.225 174.808 174.600 -0.028 0.000 0.995 24 S CA 0.495 58.672 58.200 -0.038 0.000 0.934 24 S CB -0.167 63.005 63.200 -0.046 0.000 0.771 24 S HN 0.673 nan 8.310 nan 0.000 0.522 25 D N 0.487 120.870 120.400 -0.028 0.000 2.462 25 D HA 0.362 4.995 4.640 -0.011 0.000 0.245 25 D C 0.757 177.059 176.300 0.003 0.000 1.122 25 D CA -0.483 53.509 54.000 -0.013 0.000 0.864 25 D CB 1.116 41.906 40.800 -0.017 0.000 1.098 25 D HN 0.118 nan 8.370 nan 0.000 0.541 26 L N 2.365 123.594 121.223 0.010 0.000 2.265 26 L HA -0.073 4.261 4.340 -0.011 0.000 0.215 26 L C 2.181 179.069 176.870 0.030 0.000 1.117 26 L CA 0.711 55.563 54.840 0.022 0.000 0.782 26 L CB -0.068 42.003 42.059 0.021 0.000 0.914 26 L HN 0.474 nan 8.230 nan 0.000 0.441 27 E N 0.808 121.024 120.200 0.027 0.000 2.268 27 E HA -0.188 4.156 4.350 -0.011 0.000 0.195 27 E C 1.531 178.163 176.600 0.053 0.000 0.995 27 E CA 0.882 57.302 56.400 0.034 0.000 0.836 27 E CB 0.266 29.983 29.700 0.027 0.000 0.763 27 E HN 0.356 nan 8.360 nan 0.000 0.491 28 K N 0.296 120.736 120.400 0.068 0.000 2.426 28 K HA 0.063 4.377 4.320 -0.011 0.000 0.193 28 K C 1.822 178.511 176.600 0.148 0.000 1.028 28 K CA 0.337 56.705 56.287 0.136 0.000 1.047 28 K CB 0.412 33.006 32.500 0.156 0.000 0.821 28 K HN 0.377 nan 8.250 nan 0.000 0.513 29 I N -4.061 116.560 120.570 0.086 0.000 4.225 29 I HA 0.318 4.482 4.170 -0.011 0.000 0.327 29 I C 0.751 176.892 176.117 0.040 0.000 1.422 29 I CA -0.613 60.727 61.300 0.066 0.000 1.150 29 I CB 0.641 38.677 38.000 0.059 0.000 1.192 29 I HN -0.208 nan 8.210 nan 0.000 0.440 30 G N 1.074 109.899 108.800 0.042 0.000 2.509 30 G HA2 0.333 4.287 3.960 -0.011 0.000 0.269 30 G HA3 0.333 4.287 3.960 -0.011 0.000 0.269 30 G C -0.677 174.249 174.900 0.045 0.000 1.416 30 G CA -0.430 44.696 45.100 0.042 0.000 1.052 30 G HN 0.256 nan 8.290 nan 0.000 0.542 31 E N -0.005 120.228 120.200 0.054 0.000 2.558 31 E HA 0.070 4.413 4.350 -0.011 0.000 0.255 31 E C 0.474 177.112 176.600 0.063 0.000 0.968 31 E CA 0.727 57.168 56.400 0.069 0.000 0.939 31 E CB -0.109 29.629 29.700 0.062 0.000 0.921 31 E HN 0.541 nan 8.360 nan 0.000 0.477 32 N N -0.023 118.726 118.700 0.081 0.000 2.753 32 N HA -0.274 4.459 4.740 -0.011 0.000 0.251 32 N C -0.631 174.906 175.510 0.045 0.000 1.097 32 N CA 0.411 53.506 53.050 0.076 0.000 0.786 32 N CB -0.736 37.793 38.487 0.070 0.000 1.137 32 N HN 0.535 nan 8.380 nan 0.000 0.566 33 A N 0.518 123.354 122.820 0.026 0.000 2.286 33 A HA 0.490 4.803 4.320 -0.011 0.000 0.286 33 A C -0.859 176.699 177.584 -0.044 0.000 1.097 33 A CA -1.026 51.016 52.037 0.009 0.000 0.821 33 A CB 0.456 19.477 19.000 0.034 0.000 1.076 33 A HN -0.010 nan 8.150 nan 0.000 0.490 34 P HA -0.106 nan 4.420 nan 0.000 0.220 34 P C 0.424 177.444 177.300 -0.466 0.000 1.148 34 P CA 1.397 64.305 63.100 -0.319 0.000 0.803 34 P CB 0.001 31.389 31.700 -0.521 0.000 0.782 35 F N -0.554 119.376 119.950 -0.032 0.000 2.639 35 F HA 0.271 4.793 4.527 -0.008 0.000 0.300 35 F C 1.407 177.099 175.800 -0.180 0.000 1.109 35 F CA -0.253 57.693 58.000 -0.089 0.000 1.335 35 F CB -0.271 38.689 39.000 -0.067 0.000 1.014 35 F HN -0.110 nan 8.300 nan 0.000 0.537 36 Q N 1.933 121.652 119.800 -0.135 0.000 2.566 36 Q HA 0.325 4.658 4.340 -0.011 0.000 0.221 36 Q C -1.035 174.615 176.000 -0.584 0.000 1.195 36 Q CA -0.201 55.425 55.803 -0.294 0.000 0.967 36 Q CB 0.415 29.017 28.738 -0.226 0.000 1.337 36 Q HN 0.038 nan 8.270 nan 0.000 0.553 37 V N 4.881 124.471 119.914 -0.540 0.000 2.370 37 V HA 0.298 4.412 4.120 -0.011 0.000 0.279 37 V C -0.612 175.192 176.094 -0.483 0.000 1.029 37 V CA -0.461 61.501 62.300 -0.564 0.000 0.870 37 V CB 0.732 32.172 31.823 -0.638 0.000 0.984 37 V HN 0.555 nan 8.190 nan 0.000 0.451 38 F N 5.208 125.217 119.950 0.099 0.000 2.329 38 F HA 0.480 5.001 4.527 -0.010 0.000 0.362 38 F C 0.554 176.488 175.800 0.223 0.000 1.113 38 F CA -0.917 57.169 58.000 0.142 0.000 1.212 38 F CB 0.393 39.502 39.000 0.182 0.000 1.509 38 F HN 0.271 nan 8.300 nan 0.000 0.546 39 M N 2.594 122.344 119.600 0.250 0.000 2.250 39 M HA 0.176 4.649 4.480 -0.011 0.000 0.325 39 M C 1.120 177.590 176.300 0.284 0.000 1.084 39 M CA 0.497 55.942 55.300 0.242 0.000 1.161 39 M CB 0.805 33.487 32.600 0.137 0.000 1.481 39 M HN 0.524 nan 8.290 nan 0.000 0.449 40 R N 0.310 120.966 120.500 0.260 0.000 2.428 40 R HA 0.238 4.571 4.340 -0.011 0.000 0.193 40 R C 0.060 176.452 176.300 0.154 0.000 0.852 40 R CA 0.542 56.766 56.100 0.207 0.000 1.055 40 R CB 0.327 30.757 30.300 0.216 0.000 1.343 40 R HN 0.864 nan 8.270 nan 0.000 0.655 41 S N -0.351 115.444 115.700 0.159 0.000 2.567 41 S HA 0.643 5.106 4.470 -0.011 0.000 0.270 41 S C -0.894 173.793 174.600 0.146 0.000 1.152 41 S CA -0.868 57.419 58.200 0.146 0.000 0.835 41 S CB 1.796 65.034 63.200 0.062 0.000 1.115 41 S HN 0.034 nan 8.310 nan 0.000 0.459 42 I N 1.177 121.854 120.570 0.179 0.000 2.569 42 I HA 0.483 4.646 4.170 -0.011 0.000 0.290 42 I C -1.164 174.900 176.117 -0.087 0.000 1.088 42 I CA -0.541 60.743 61.300 -0.026 0.000 1.047 42 I CB 2.247 40.151 38.000 -0.160 0.000 1.237 42 I HN 0.594 nan 8.210 nan 0.000 0.421 43 E N 5.934 126.031 120.200 -0.172 0.000 2.185 43 E HA 0.395 4.739 4.350 -0.011 0.000 0.261 43 E C -1.374 175.159 176.600 -0.112 0.000 0.879 43 E CA -0.542 55.816 56.400 -0.070 0.000 0.756 43 E CB 2.140 31.819 29.700 -0.035 0.000 1.152 43 E HN 0.271 nan 8.360 nan 0.000 0.416 44 F N 1.695 121.739 119.950 0.158 0.000 2.371 44 F HA 0.144 4.664 4.527 -0.011 0.000 0.363 44 F C 0.946 176.853 175.800 0.179 0.000 1.122 44 F CA -0.673 57.423 58.000 0.159 0.000 1.129 44 F CB 0.795 39.880 39.000 0.141 0.000 1.173 44 F HN 0.142 nan 8.300 nan 0.000 0.489 45 D N 3.542 124.160 120.400 0.364 0.000 2.518 45 D HA 0.090 4.723 4.640 -0.011 0.000 0.230 45 D C 0.654 177.109 176.300 0.259 0.000 1.138 45 D CA -0.090 54.079 54.000 0.280 0.000 0.964 45 D CB 0.236 41.227 40.800 0.319 0.000 1.011 45 D HN 0.434 nan 8.370 nan 0.000 0.517 46 D N 1.862 122.400 120.400 0.230 0.000 2.219 46 D HA -0.154 4.480 4.640 -0.011 0.000 0.205 46 D C 1.606 177.981 176.300 0.124 0.000 0.970 46 D CA 0.689 54.795 54.000 0.178 0.000 0.851 46 D CB 0.372 41.257 40.800 0.143 0.000 0.943 46 D HN 0.430 nan 8.370 nan 0.000 0.488 47 K N 0.628 121.097 120.400 0.115 0.000 2.097 47 K HA -0.095 4.219 4.320 -0.011 0.000 0.205 47 K C 1.245 177.897 176.600 0.086 0.000 1.050 47 K CA 0.981 57.319 56.287 0.086 0.000 0.938 47 K CB 0.354 32.899 32.500 0.076 0.000 0.718 47 K HN -0.112 nan 8.250 nan 0.000 0.442 48 E N 0.128 120.396 120.200 0.113 0.000 2.476 48 E HA 0.080 4.424 4.350 -0.011 0.000 0.196 48 E C -0.418 176.247 176.600 0.110 0.000 1.029 48 E CA 0.064 56.529 56.400 0.108 0.000 0.896 48 E CB 0.851 30.629 29.700 0.130 0.000 1.012 48 E HN 0.141 nan 8.360 nan 0.000 0.475 49 S N 1.037 116.811 115.700 0.123 0.000 3.628 49 S HA -0.195 4.269 4.470 -0.011 0.000 0.373 49 S C -0.038 174.656 174.600 0.157 0.000 0.968 49 S CA 1.091 59.361 58.200 0.118 0.000 1.215 49 S CB -1.041 62.188 63.200 0.048 0.000 0.912 49 S HN 0.269 nan 8.310 nan 0.000 0.495 50 K N -0.620 119.918 120.400 0.231 0.000 2.480 50 K HA 0.809 5.123 4.320 -0.011 0.000 0.258 50 K C -0.931 175.827 176.600 0.264 0.000 0.990 50 K CA -0.831 55.577 56.287 0.201 0.000 0.857 50 K CB 2.475 35.017 32.500 0.070 0.000 1.384 50 K HN 0.051 nan 8.250 nan 0.000 0.446 51 V N 1.965 121.937 119.914 0.097 0.000 2.760 51 V HA 0.509 4.622 4.120 -0.011 0.000 0.309 51 V C -2.003 174.022 176.094 -0.115 0.000 1.077 51 V CA -0.542 61.751 62.300 -0.013 0.000 0.910 51 V CB 1.366 33.021 31.823 -0.279 0.000 1.008 51 V HN 0.617 nan 8.190 nan 0.000 0.424 52 Y N 6.166 126.397 120.300 -0.115 0.000 2.328 52 Y HA 0.699 5.242 4.550 -0.011 0.000 0.337 52 Y C -0.083 175.758 175.900 -0.097 0.000 0.966 52 Y CA -0.730 57.330 58.100 -0.067 0.000 1.136 52 Y CB 1.761 40.193 38.460 -0.047 0.000 1.170 52 Y HN 0.451 nan 8.280 nan 0.000 0.470 53 L N 3.828 125.092 121.223 0.069 0.000 2.333 53 L HA 0.522 4.855 4.340 -0.011 0.000 0.280 53 L C -0.647 176.275 176.870 0.086 0.000 1.004 53 L CA -0.751 54.133 54.840 0.072 0.000 0.820 53 L CB 1.714 43.823 42.059 0.083 0.000 1.247 53 L HN 0.550 nan 8.230 nan 0.000 0.416 54 N N 3.413 122.168 118.700 0.091 0.000 2.354 54 N HA 0.743 5.476 4.740 -0.011 0.000 0.287 54 N C -1.254 174.311 175.510 0.091 0.000 1.016 54 N CA -0.400 52.631 53.050 -0.032 0.000 0.871 54 N CB 1.304 39.768 38.487 -0.038 0.000 1.299 54 N HN 0.414 nan 8.380 nan 0.000 0.482 55 F N 0.604 120.506 119.950 -0.080 0.000 2.741 55 F HA 0.654 5.175 4.527 -0.009 0.000 0.313 55 F C -1.742 174.040 175.800 -0.030 0.000 1.153 55 F CA -1.283 56.712 58.000 -0.009 0.000 0.931 55 F CB 0.870 39.841 39.000 -0.047 0.000 1.335 55 F HN 0.129 nan 8.300 nan 0.000 0.460 56 F N 0.929 121.158 119.950 0.465 0.000 2.507 56 F HA 0.770 5.290 4.527 -0.011 0.000 0.327 56 F C 0.370 176.520 175.800 0.582 0.000 1.068 56 F CA -0.544 57.723 58.000 0.445 0.000 0.965 56 F CB 2.128 41.345 39.000 0.362 0.000 1.192 56 F HN 0.785 nan 8.300 nan 0.000 0.476 57 S N 1.304 117.443 115.700 0.732 0.000 2.671 57 S HA 0.681 5.144 4.470 -0.011 0.000 0.277 57 S C -1.660 173.234 174.600 0.490 0.000 1.165 57 S CA -0.870 57.621 58.200 0.485 0.000 0.822 57 S CB 1.646 65.047 63.200 0.334 0.000 1.150 57 S HN 0.583 nan 8.310 nan 0.000 0.479 58 K N 1.044 121.656 120.400 0.352 0.000 2.371 58 K HA 0.567 4.881 4.320 -0.011 0.000 0.251 58 K C -1.292 175.429 176.600 0.201 0.000 0.934 58 K CA -0.699 55.760 56.287 0.287 0.000 0.798 58 K CB 1.990 34.656 32.500 0.277 0.000 1.204 58 K HN 0.589 nan 8.250 nan 0.000 0.427 59 E N 1.742 122.044 120.200 0.169 0.000 2.275 59 E HA 0.201 4.544 4.350 -0.011 0.000 0.270 59 E C -0.796 175.860 176.600 0.093 0.000 0.882 59 E CA -0.674 55.799 56.400 0.122 0.000 0.758 59 E CB 1.399 31.175 29.700 0.126 0.000 1.195 59 E HN 0.559 nan 8.360 nan 0.000 0.419 60 N N 1.566 120.309 118.700 0.072 0.000 2.714 60 N HA -0.236 4.497 4.740 -0.011 0.000 0.250 60 N C 0.688 176.232 175.510 0.057 0.000 1.117 60 N CA 1.390 54.473 53.050 0.055 0.000 0.719 60 N CB -1.142 37.373 38.487 0.046 0.000 1.081 60 N HN 1.018 nan 8.380 nan 0.000 0.557 61 G N -0.902 107.941 108.800 0.072 0.000 2.162 61 G HA2 -0.323 3.631 3.960 -0.011 0.000 0.260 61 G HA3 -0.323 3.631 3.960 -0.011 0.000 0.260 61 G C 0.100 175.040 174.900 0.067 0.000 0.976 61 G CA 0.638 45.779 45.100 0.069 0.000 0.655 61 G HN 0.529 nan 8.290 nan 0.000 0.533 62 I N 0.642 121.260 120.570 0.079 0.000 2.412 62 I HA 0.336 4.500 4.170 -0.011 0.000 0.296 62 I C 0.971 177.160 176.117 0.120 0.000 0.987 62 I CA -1.163 60.180 61.300 0.073 0.000 1.180 62 I CB 1.647 39.681 38.000 0.056 0.000 1.340 62 I HN 0.068 nan 8.210 nan 0.000 0.455 63 c N 4.768 123.435 118.600 0.112 0.000 2.653 63 c HA 0.218 4.782 4.570 -0.011 0.000 0.421 63 c C 0.377 174.632 174.090 0.276 0.000 1.334 63 c CA -0.327 56.130 56.329 0.213 0.000 1.885 63 c CB -1.002 41.553 42.510 0.074 0.000 2.645 63 c HN 0.680 nan 8.230 nan 0.000 0.601 64 E N 0.856 121.278 120.200 0.371 0.000 2.293 64 E HA 0.410 4.753 4.350 -0.011 0.000 0.270 64 E C -1.002 175.644 176.600 0.076 0.000 0.879 64 E CA -0.510 55.986 56.400 0.161 0.000 0.756 64 E CB 2.133 31.874 29.700 0.068 0.000 1.208 64 E HN 0.715 nan 8.360 nan 0.000 0.428 65 E N 2.258 122.257 120.200 -0.334 0.000 2.191 65 E HA 0.447 4.791 4.350 -0.011 0.000 0.274 65 E C -1.459 174.672 176.600 -0.782 0.000 0.948 65 E CA -0.534 55.445 56.400 -0.702 0.000 0.802 65 E CB 0.820 30.015 29.700 -0.842 0.000 1.137 65 E HN 0.249 nan 8.360 nan 0.000 0.397 66 F N 1.264 120.768 119.950 -0.744 0.000 2.551 66 F HA 0.409 4.931 4.527 -0.009 0.000 0.316 66 F C -0.191 175.175 175.800 -0.723 0.000 1.089 66 F CA -0.724 56.819 58.000 -0.761 0.000 0.915 66 F CB 2.522 40.819 39.000 -1.171 0.000 1.186 66 F HN 0.213 nan 8.300 nan 0.000 0.456 67 S N 3.649 119.199 115.700 -0.250 0.000 2.774 67 S HA 0.657 5.121 4.470 -0.011 0.000 0.297 67 S C -0.803 173.763 174.600 -0.057 0.000 1.143 67 S CA -0.559 57.551 58.200 -0.150 0.000 1.090 67 S CB 0.440 63.585 63.200 -0.092 0.000 1.019 67 S HN 0.395 nan 8.310 nan 0.000 0.482 68 L N 3.446 124.651 121.223 -0.031 0.000 2.334 68 L HA 0.688 5.022 4.340 -0.011 0.000 0.272 68 L C -0.603 176.242 176.870 -0.042 0.000 1.020 68 L CA -0.955 53.894 54.840 0.015 0.000 0.812 68 L CB 1.348 43.455 42.059 0.081 0.000 1.264 68 L HN 0.463 nan 8.230 nan 0.000 0.439 69 I N 0.944 121.464 120.570 -0.084 0.000 2.410 69 I HA 0.475 4.639 4.170 -0.011 0.000 0.286 69 I C 0.290 176.354 176.117 -0.090 0.000 1.009 69 I CA -0.255 60.899 61.300 -0.243 0.000 1.111 69 I CB 1.865 39.646 38.000 -0.364 0.000 1.262 69 I HN 0.657 nan 8.210 nan 0.000 0.443 70 G N 3.161 111.939 108.800 -0.036 0.000 2.509 70 G HA2 0.726 4.679 3.960 -0.011 0.000 0.328 70 G HA3 0.726 4.679 3.960 -0.011 0.000 0.328 70 G C -0.621 174.342 174.900 0.105 0.000 1.194 70 G CA -0.438 44.719 45.100 0.095 0.000 0.967 70 G HN 0.502 nan 8.290 nan 0.000 0.488 71 T N -1.896 112.735 114.554 0.128 0.000 2.829 71 T HA 0.547 4.891 4.350 -0.011 0.000 0.280 71 T C -0.280 174.446 174.700 0.043 0.000 0.999 71 T CA -0.846 61.310 62.100 0.093 0.000 0.983 71 T CB 2.071 70.958 68.868 0.032 0.000 0.968 71 T HN 0.500 nan 8.240 nan 0.000 0.446 72 K N 2.315 122.698 120.400 -0.028 0.000 2.368 72 K HA 0.229 4.542 4.320 -0.011 0.000 0.282 72 K C 0.010 176.446 176.600 -0.273 0.000 1.035 72 K CA -0.249 55.809 56.287 -0.381 0.000 0.973 72 K CB 0.395 32.719 32.500 -0.293 0.000 0.957 72 K HN 0.573 nan 8.250 nan 0.000 0.474 73 Q N 1.699 121.289 119.800 -0.350 0.000 2.962 73 Q HA 0.238 4.572 4.340 -0.011 0.000 0.282 73 Q C -0.637 175.241 176.000 -0.204 0.000 1.058 73 Q CA -0.868 54.811 55.803 -0.207 0.000 0.854 73 Q CB 0.536 29.179 28.738 -0.159 0.000 1.441 73 Q HN 0.582 nan 8.270 nan 0.000 0.497 74 E N 0.250 120.369 120.200 -0.134 0.000 2.437 74 E HA 0.150 4.493 4.350 -0.011 0.000 0.263 74 E C 0.332 176.859 176.600 -0.121 0.000 1.030 74 E CA 1.210 57.544 56.400 -0.111 0.000 0.934 74 E CB 0.201 29.856 29.700 -0.075 0.000 0.943 74 E HN 0.754 nan 8.360 nan 0.000 0.444 75 G N 3.825 112.564 108.800 -0.102 0.000 2.249 75 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.273 75 G HA3 -0.353 3.600 3.960 -0.011 0.000 0.273 75 G C 0.295 175.131 174.900 -0.107 0.000 1.036 75 G CA 0.563 45.611 45.100 -0.088 0.000 0.824 75 G HN 0.656 nan 8.290 nan 0.000 0.504 76 N N -1.263 117.344 118.700 -0.155 0.000 2.725 76 N HA -0.179 4.554 4.740 -0.011 0.000 0.249 76 N C 0.728 176.105 175.510 -0.222 0.000 1.103 76 N CA 2.218 55.160 53.050 -0.179 0.000 0.707 76 N CB -1.617 36.826 38.487 -0.073 0.000 1.043 76 N HN 1.615 nan 8.380 nan 0.000 0.553 77 T N -3.234 111.128 114.554 -0.320 0.000 2.952 77 T HA 0.725 5.068 4.350 -0.011 0.000 0.286 77 T C -0.296 174.039 174.700 -0.608 0.000 1.024 77 T CA -0.514 61.405 62.100 -0.302 0.000 1.029 77 T CB 1.876 70.639 68.868 -0.175 0.000 1.094 77 T HN 0.102 nan 8.240 nan 0.000 0.515 78 Y N -0.545 119.456 120.300 -0.499 0.000 2.477 78 Y HA 0.523 5.066 4.550 -0.012 0.000 0.347 78 Y C -0.668 175.012 175.900 -0.366 0.000 0.981 78 Y CA -1.101 56.680 58.100 -0.532 0.000 1.033 78 Y CB 2.081 39.962 38.460 -0.966 0.000 1.245 78 Y HN 0.653 nan 8.280 nan 0.000 0.455 79 D N 1.732 122.132 120.400 -0.000 0.000 2.217 79 D HA 0.585 5.219 4.640 -0.011 0.000 0.243 79 D C -1.293 175.103 176.300 0.160 0.000 1.054 79 D CA -0.236 53.809 54.000 0.075 0.000 0.838 79 D CB 2.303 43.128 40.800 0.040 0.000 1.162 79 D HN 0.300 nan 8.370 nan 0.000 0.472 80 V N 2.597 122.644 119.914 0.222 0.000 2.891 80 V HA 0.344 4.458 4.120 -0.011 0.000 0.304 80 V C -1.530 174.694 176.094 0.217 0.000 1.171 80 V CA -0.792 61.644 62.300 0.227 0.000 0.943 80 V CB 2.277 34.284 31.823 0.306 0.000 1.037 80 V HN 0.405 nan 8.190 nan 0.000 0.427 81 N N 4.673 123.482 118.700 0.182 0.000 2.434 81 N HA 0.541 5.275 4.740 -0.011 0.000 0.272 81 N C -1.384 174.282 175.510 0.260 0.000 1.040 81 N CA 0.044 53.202 53.050 0.179 0.000 0.956 81 N CB 1.193 39.752 38.487 0.121 0.000 1.108 81 N HN 0.765 nan 8.380 nan 0.000 0.481 82 Y N 0.765 121.116 120.300 0.086 0.000 2.243 82 Y HA 0.340 4.883 4.550 -0.012 0.000 0.315 82 Y C -0.490 175.422 175.900 0.021 0.000 1.286 82 Y CA -0.688 57.429 58.100 0.028 0.000 1.230 82 Y CB 0.186 38.648 38.460 0.004 0.000 1.295 82 Y HN 0.729 nan 8.280 nan 0.000 0.401 83 A N 3.320 125.805 122.820 -0.559 0.000 2.745 83 A HA 0.203 4.516 4.320 -0.011 0.000 0.296 83 A C 1.586 179.132 177.584 -0.064 0.000 1.500 83 A CA 2.146 53.935 52.037 -0.413 0.000 0.766 83 A CB -2.064 16.522 19.000 -0.690 0.000 1.030 83 A HN 2.815 nan 8.150 nan 0.000 0.489 84 G N -1.119 107.673 108.800 -0.012 0.000 2.378 84 G HA2 0.137 4.091 3.960 -0.011 0.000 0.198 84 G HA3 0.137 4.091 3.960 -0.011 0.000 0.198 84 G C -0.722 174.234 174.900 0.093 0.000 1.223 84 G CA -0.159 44.970 45.100 0.048 0.000 1.088 84 G HN 1.178 nan 8.290 nan 0.000 0.530 85 N N 1.693 120.450 118.700 0.095 0.000 2.405 85 N HA 0.542 5.275 4.740 -0.011 0.000 0.299 85 N C -0.797 174.792 175.510 0.132 0.000 1.075 85 N CA -0.525 52.590 53.050 0.108 0.000 0.884 85 N CB 1.285 39.816 38.487 0.073 0.000 1.194 85 N HN 0.595 nan 8.380 nan 0.000 0.491 86 N N 1.024 119.826 118.700 0.169 0.000 2.229 86 N HA 0.278 5.011 4.740 -0.011 0.000 0.298 86 N C -0.966 174.661 175.510 0.195 0.000 1.114 86 N CA -0.449 52.716 53.050 0.192 0.000 0.776 86 N CB 2.892 41.551 38.487 0.286 0.000 1.501 86 N HN 0.405 nan 8.380 nan 0.000 0.474 87 K N 2.042 122.545 120.400 0.172 0.000 2.545 87 K HA 0.380 4.693 4.320 -0.011 0.000 0.252 87 K C -1.486 175.235 176.600 0.200 0.000 0.948 87 K CA -0.534 55.829 56.287 0.127 0.000 0.827 87 K CB 0.780 33.309 32.500 0.049 0.000 1.128 87 K HN 0.491 nan 8.250 nan 0.000 0.429 88 F N 1.530 121.545 119.950 0.109 0.000 2.631 88 F HA 0.820 5.340 4.527 -0.012 0.000 0.328 88 F C -1.491 174.408 175.800 0.165 0.000 1.067 88 F CA -1.240 56.823 58.000 0.105 0.000 0.969 88 F CB 1.381 40.433 39.000 0.087 0.000 1.332 88 F HN 0.092 nan 8.300 nan 0.000 0.490 89 V N 1.411 121.537 119.914 0.352 0.000 3.012 89 V HA 0.564 4.677 4.120 -0.011 0.000 0.307 89 V C -1.554 174.724 176.094 0.306 0.000 1.166 89 V CA -0.848 61.598 62.300 0.243 0.000 0.974 89 V CB 2.399 34.288 31.823 0.111 0.000 1.040 89 V HN 0.835 nan 8.190 nan 0.000 0.428 90 V N 6.238 126.306 119.914 0.257 0.000 2.338 90 V HA 0.202 4.315 4.120 -0.011 0.000 0.255 90 V C 1.380 177.550 176.094 0.126 0.000 1.082 90 V CA 0.603 63.011 62.300 0.180 0.000 0.951 90 V CB 0.245 32.127 31.823 0.099 0.000 1.102 90 V HN 1.031 nan 8.190 nan 0.000 0.489 91 S N 3.281 119.065 115.700 0.141 0.000 2.382 91 S HA -0.066 4.398 4.470 -0.011 0.000 0.228 91 S C 0.274 174.989 174.600 0.191 0.000 1.027 91 S CA 1.275 59.555 58.200 0.133 0.000 0.991 91 S CB -0.080 63.189 63.200 0.115 0.000 0.823 91 S HN 0.768 nan 8.310 nan 0.000 0.469 92 Y N -0.127 120.196 120.300 0.039 0.000 2.504 92 Y HA 0.602 5.146 4.550 -0.009 0.000 0.344 92 Y C -1.445 174.484 175.900 0.050 0.000 1.023 92 Y CA -1.177 56.952 58.100 0.048 0.000 1.020 92 Y CB 1.121 39.614 38.460 0.056 0.000 1.282 92 Y HN -0.042 nan 8.280 nan 0.000 0.454 93 A N 3.685 126.270 122.820 -0.391 0.000 2.437 93 A HA 0.729 5.043 4.320 -0.011 0.000 0.293 93 A C -1.214 176.178 177.584 -0.320 0.000 1.038 93 A CA -0.016 51.871 52.037 -0.249 0.000 0.708 93 A CB 1.045 20.062 19.000 0.029 0.000 1.251 93 A HN 1.180 nan 8.150 nan 0.000 0.409 94 S N 0.833 116.388 115.700 -0.241 0.000 2.745 94 S HA 0.540 5.004 4.470 -0.011 0.000 0.306 94 S C 0.605 175.152 174.600 -0.087 0.000 1.137 94 S CA 0.070 58.220 58.200 -0.084 0.000 0.900 94 S CB 1.051 64.242 63.200 -0.015 0.000 1.176 94 S HN 0.830 nan 8.310 nan 0.000 0.520 95 E N -0.076 120.072 120.200 -0.087 0.000 2.338 95 E HA -0.075 4.269 4.350 -0.011 0.000 0.197 95 E C 1.070 177.684 176.600 0.023 0.000 1.007 95 E CA 1.452 57.772 56.400 -0.132 0.000 0.849 95 E CB -0.663 28.982 29.700 -0.091 0.000 0.774 95 E HN 0.786 nan 8.360 nan 0.000 0.506 96 T N -2.544 112.078 114.554 0.113 0.000 3.010 96 T HA 0.608 4.952 4.350 -0.011 0.000 0.257 96 T C 0.364 175.266 174.700 0.338 0.000 1.020 96 T CA -0.034 62.172 62.100 0.176 0.000 0.938 96 T CB 0.920 69.868 68.868 0.133 0.000 1.049 96 T HN 0.296 nan 8.240 nan 0.000 0.522 97 A N 0.723 123.762 122.820 0.366 0.000 2.610 97 A HA 0.771 5.084 4.320 -0.011 0.000 0.291 97 A C -1.979 175.658 177.584 0.089 0.000 1.086 97 A CA -0.953 51.294 52.037 0.350 0.000 0.677 97 A CB 1.033 20.225 19.000 0.321 0.000 1.278 97 A HN 0.305 nan 8.150 nan 0.000 0.414 98 L N 0.724 121.869 121.223 -0.130 0.000 2.381 98 L HA 0.633 4.967 4.340 -0.011 0.000 0.268 98 L C -1.142 175.746 176.870 0.031 0.000 0.997 98 L CA -0.493 54.226 54.840 -0.202 0.000 0.818 98 L CB 2.078 43.744 42.059 -0.656 0.000 1.310 98 L HN 0.627 nan 8.230 nan 0.000 0.416 99 I N 3.558 124.229 120.570 0.168 0.000 2.418 99 I HA 0.431 4.595 4.170 -0.011 0.000 0.287 99 I C -0.517 175.677 176.117 0.128 0.000 1.008 99 I CA -0.304 61.098 61.300 0.169 0.000 1.104 99 I CB 2.064 40.178 38.000 0.190 0.000 1.264 99 I HN 0.382 nan 8.210 nan 0.000 0.438 100 I N 4.789 125.414 120.570 0.092 0.000 2.412 100 I HA 0.350 4.514 4.170 -0.011 0.000 0.296 100 I C -0.159 176.016 176.117 0.097 0.000 0.987 100 I CA -0.310 61.046 61.300 0.093 0.000 1.180 100 I CB 1.969 39.964 38.000 -0.007 0.000 1.340 100 I HN 0.472 nan 8.210 nan 0.000 0.455 101 S N 6.026 121.801 115.700 0.125 0.000 2.449 101 S HA 0.392 4.855 4.470 -0.011 0.000 0.310 101 S C -0.582 174.091 174.600 0.122 0.000 1.096 101 S CA -0.755 57.496 58.200 0.086 0.000 1.095 101 S CB 1.207 64.447 63.200 0.066 0.000 1.007 101 S HN 0.650 nan 8.310 nan 0.000 0.474 102 N N 2.949 121.681 118.700 0.054 0.000 2.225 102 N HA 0.498 5.232 4.740 -0.011 0.000 0.298 102 N C -1.628 173.869 175.510 -0.021 0.000 1.076 102 N CA -0.452 52.636 53.050 0.063 0.000 0.792 102 N CB 1.213 39.694 38.487 -0.010 0.000 1.498 102 N HN 0.481 nan 8.380 nan 0.000 0.474 103 I N 2.604 123.179 120.570 0.008 0.000 2.389 103 I HA 0.234 4.398 4.170 -0.011 0.000 0.288 103 I C -0.233 175.860 176.117 -0.040 0.000 0.999 103 I CA -0.760 60.518 61.300 -0.036 0.000 1.129 103 I CB 1.590 39.585 38.000 -0.008 0.000 1.288 103 I HN 0.453 nan 8.210 nan 0.000 0.444 104 N N 6.220 124.852 118.700 -0.113 0.000 2.362 104 N HA 0.453 5.187 4.740 -0.011 0.000 0.298 104 N C -1.633 173.856 175.510 -0.035 0.000 1.048 104 N CA -0.341 52.660 53.050 -0.083 0.000 0.858 104 N CB 2.379 40.709 38.487 -0.261 0.000 1.218 104 N HN 0.250 nan 8.380 nan 0.000 0.488 105 V N 3.696 123.619 119.914 0.015 0.000 2.350 105 V HA 0.136 4.249 4.120 -0.011 0.000 0.285 105 V C -0.103 176.011 176.094 0.034 0.000 1.014 105 V CA -0.835 61.474 62.300 0.015 0.000 0.831 105 V CB 1.107 32.940 31.823 0.017 0.000 1.000 105 V HN 0.801 nan 8.190 nan 0.000 0.433 106 D N 3.069 123.487 120.400 0.031 0.000 2.433 106 D HA 0.111 4.744 4.640 -0.011 0.000 0.255 106 D C 0.960 177.273 176.300 0.022 0.000 1.226 106 D CA -0.461 53.561 54.000 0.038 0.000 1.015 106 D CB 0.847 41.673 40.800 0.043 0.000 1.091 106 D HN 0.477 nan 8.370 nan 0.000 0.527 107 E N -0.928 119.280 120.200 0.013 0.000 2.209 107 E HA -0.164 4.179 4.350 -0.011 0.000 0.196 107 E C 1.275 177.880 176.600 0.008 0.000 0.993 107 E CA 0.881 57.285 56.400 0.007 0.000 0.819 107 E CB 0.067 29.767 29.700 -0.001 0.000 0.745 107 E HN 0.446 nan 8.360 nan 0.000 0.477 108 E N -0.655 119.549 120.200 0.008 0.000 2.502 108 E HA -0.011 4.332 4.350 -0.011 0.000 0.194 108 E C 1.226 177.830 176.600 0.006 0.000 1.062 108 E CA 0.627 57.031 56.400 0.006 0.000 0.867 108 E CB 0.795 30.499 29.700 0.006 0.000 0.888 108 E HN 0.414 nan 8.360 nan 0.000 0.510 109 G N 1.697 110.501 108.800 0.008 0.000 2.175 109 G HA2 -0.193 3.761 3.960 -0.011 0.000 0.244 109 G HA3 -0.193 3.761 3.960 -0.011 0.000 0.244 109 G C -0.131 174.771 174.900 0.003 0.000 0.982 109 G CA 0.045 45.149 45.100 0.006 0.000 0.641 109 G HN 0.179 nan 8.290 nan 0.000 0.527 110 D N 0.714 121.116 120.400 0.003 0.000 2.350 110 D HA 0.422 5.056 4.640 -0.011 0.000 0.249 110 D C 0.415 176.710 176.300 -0.008 0.000 1.119 110 D CA 0.236 54.234 54.000 -0.002 0.000 0.886 110 D CB 1.409 42.209 40.800 -0.000 0.000 1.195 110 D HN 0.407 nan 8.370 nan 0.000 0.437 111 K N 0.938 121.329 120.400 -0.016 0.000 2.185 111 K HA 0.417 4.730 4.320 -0.011 0.000 0.269 111 K C -1.010 175.563 176.600 -0.044 0.000 0.987 111 K CA -0.361 55.910 56.287 -0.027 0.000 0.865 111 K CB 0.878 33.365 32.500 -0.022 0.000 1.090 111 K HN 0.234 nan 8.250 nan 0.000 0.450 112 T N 4.196 118.706 114.554 -0.073 0.000 2.886 112 T HA 0.345 4.688 4.350 -0.011 0.000 0.292 112 T C -1.122 173.504 174.700 -0.124 0.000 1.012 112 T CA -0.645 61.395 62.100 -0.100 0.000 0.982 112 T CB 1.052 69.836 68.868 -0.139 0.000 1.018 112 T HN 0.570 nan 8.240 nan 0.000 0.451 113 I N 3.418 123.928 120.570 -0.100 0.000 2.412 113 I HA 0.713 4.877 4.170 -0.011 0.000 0.296 113 I C -0.929 175.124 176.117 -0.108 0.000 0.987 113 I CA -0.671 60.573 61.300 -0.094 0.000 1.180 113 I CB 0.742 38.704 38.000 -0.062 0.000 1.340 113 I HN 0.680 nan 8.210 nan 0.000 0.455 114 M N 5.650 125.181 119.600 -0.114 0.000 2.575 114 M HA 0.542 5.016 4.480 -0.011 0.000 0.284 114 M C -0.910 175.370 176.300 -0.035 0.000 1.253 114 M CA -0.697 54.547 55.300 -0.093 0.000 0.861 114 M CB 2.581 35.077 32.600 -0.173 0.000 1.733 114 M HN 0.652 nan 8.290 nan 0.000 0.462 115 T N -1.377 113.197 114.554 0.033 0.000 2.900 115 T HA 0.914 5.257 4.350 -0.011 0.000 0.295 115 T C -0.481 174.391 174.700 0.286 0.000 1.044 115 T CA -0.842 61.332 62.100 0.124 0.000 0.995 115 T CB 2.118 71.016 68.868 0.049 0.000 1.072 115 T HN 0.898 nan 8.240 nan 0.000 0.473 116 G N 1.037 109.995 108.800 0.263 0.000 2.701 116 G HA2 0.577 4.530 3.960 -0.011 0.000 0.300 116 G HA3 0.577 4.530 3.960 -0.011 0.000 0.300 116 G C -1.871 173.060 174.900 0.052 0.000 1.410 116 G CA -0.816 44.364 45.100 0.134 0.000 1.014 116 G HN 0.853 nan 8.290 nan 0.000 0.509 117 L N 2.323 123.414 121.223 -0.219 0.000 2.296 117 L HA 0.751 5.084 4.340 -0.011 0.000 0.286 117 L C -0.694 176.137 176.870 -0.065 0.000 1.023 117 L CA -0.718 54.009 54.840 -0.188 0.000 0.812 117 L CB 1.013 42.780 42.059 -0.485 0.000 1.223 117 L HN 0.403 nan 8.230 nan 0.000 0.421 118 L N 4.809 126.040 121.223 0.013 0.000 2.342 118 L HA 0.950 5.284 4.340 -0.011 0.000 0.271 118 L C 0.352 177.404 176.870 0.303 0.000 1.008 118 L CA -0.609 54.303 54.840 0.120 0.000 0.818 118 L CB 1.804 43.888 42.059 0.042 0.000 1.296 118 L HN 0.756 nan 8.230 nan 0.000 0.427 119 G N 0.469 109.515 108.800 0.410 0.000 2.866 119 G HA2 0.392 4.345 3.960 -0.011 0.000 0.289 119 G HA3 0.392 4.345 3.960 -0.011 0.000 0.289 119 G C -0.267 174.787 174.900 0.257 0.000 1.396 119 G CA -0.390 44.952 45.100 0.403 0.000 0.848 119 G HN 0.399 nan 8.290 nan 0.000 0.515 120 K N -0.427 120.004 120.400 0.051 0.000 2.404 120 K HA 0.279 4.593 4.320 -0.011 0.000 0.194 120 K C 0.967 177.536 176.600 -0.050 0.000 1.023 120 K CA 0.730 56.945 56.287 -0.119 0.000 1.094 120 K CB 0.924 33.309 32.500 -0.192 0.000 0.841 120 K HN 0.698 nan 8.250 nan 0.000 0.523 121 G N -0.100 108.705 108.800 0.008 0.000 2.604 121 G HA2 0.020 3.974 3.960 -0.011 0.000 0.242 121 G HA3 0.020 3.974 3.960 -0.011 0.000 0.242 121 G C 0.270 175.181 174.900 0.020 0.000 1.208 121 G CA 0.130 45.232 45.100 0.004 0.000 0.912 121 G HN -0.039 nan 8.290 nan 0.000 0.502 122 T N -2.466 112.091 114.554 0.006 0.000 3.044 122 T HA 0.209 4.553 4.350 -0.011 0.000 0.250 122 T C 0.352 175.062 174.700 0.017 0.000 1.081 122 T CA 0.926 63.028 62.100 0.003 0.000 1.040 122 T CB 0.333 69.192 68.868 -0.015 0.000 0.962 122 T HN 0.270 nan 8.240 nan 0.000 0.506 123 D N 2.747 123.162 120.400 0.025 0.000 2.522 123 D HA 0.156 4.789 4.640 -0.011 0.000 0.218 123 D C -0.131 176.204 176.300 0.058 0.000 1.149 123 D CA -0.472 53.550 54.000 0.036 0.000 0.981 123 D CB 0.050 40.866 40.800 0.026 0.000 1.041 123 D HN 0.209 nan 8.370 nan 0.000 0.518 124 I N 2.490 123.107 120.570 0.078 0.000 2.752 124 I HA -0.055 4.109 4.170 -0.011 0.000 0.289 124 I C 1.068 177.239 176.117 0.089 0.000 1.197 124 I CA 0.375 61.739 61.300 0.105 0.000 1.432 124 I CB -0.040 38.055 38.000 0.160 0.000 1.359 124 I HN 0.188 nan 8.210 nan 0.000 0.571 125 E N 4.754 125.010 120.200 0.093 0.000 2.167 125 E HA 0.035 4.378 4.350 -0.011 0.000 0.284 125 E C 0.571 177.215 176.600 0.074 0.000 1.016 125 E CA -0.152 56.297 56.400 0.082 0.000 0.817 125 E CB 1.290 31.047 29.700 0.096 0.000 1.080 125 E HN 0.487 nan 8.360 nan 0.000 0.397 126 D N 3.017 123.451 120.400 0.057 0.000 2.182 126 D HA -0.233 4.401 4.640 -0.011 0.000 0.201 126 D C 1.719 178.041 176.300 0.037 0.000 0.986 126 D CA 1.478 55.501 54.000 0.039 0.000 0.847 126 D CB 0.304 41.123 40.800 0.031 0.000 0.942 126 D HN 0.493 nan 8.370 nan 0.000 0.467 127 Q N -0.140 119.694 119.800 0.056 0.000 2.096 127 Q HA -0.193 4.141 4.340 -0.011 0.000 0.204 127 Q C 1.268 177.306 176.000 0.064 0.000 0.982 127 Q CA 1.843 57.685 55.803 0.065 0.000 0.850 127 Q CB 0.043 28.837 28.738 0.093 0.000 0.901 127 Q HN 0.304 nan 8.270 nan 0.000 0.422 128 D N 0.106 120.563 120.400 0.094 0.000 2.149 128 D HA -0.128 4.506 4.640 -0.011 0.000 0.201 128 D C 1.858 178.166 176.300 0.013 0.000 0.972 128 D CA 0.567 54.621 54.000 0.089 0.000 0.835 128 D CB -0.092 40.813 40.800 0.176 0.000 0.966 128 D HN 0.227 nan 8.370 nan 0.000 0.476 129 L N 1.502 122.738 121.223 0.021 0.000 2.046 129 L HA -0.131 4.203 4.340 -0.011 0.000 0.208 129 L C 2.011 178.884 176.870 0.005 0.000 1.077 129 L CA 1.632 56.466 54.840 -0.010 0.000 0.747 129 L CB -0.444 41.575 42.059 -0.066 0.000 0.896 129 L HN -0.132 nan 8.230 nan 0.000 0.432 130 E N -0.307 119.880 120.200 -0.022 0.000 2.110 130 E HA -0.184 4.160 4.350 -0.011 0.000 0.193 130 E C 2.134 178.686 176.600 -0.080 0.000 0.988 130 E CA 0.784 57.159 56.400 -0.043 0.000 0.804 130 E CB -0.183 29.499 29.700 -0.030 0.000 0.745 130 E HN 0.429 nan 8.360 nan 0.000 0.458 131 K N 0.313 120.638 120.400 -0.126 0.000 2.097 131 K HA -0.098 4.215 4.320 -0.011 0.000 0.205 131 K C 2.080 178.556 176.600 -0.208 0.000 1.050 131 K CA 0.507 56.647 56.287 -0.245 0.000 0.938 131 K CB -0.545 31.613 32.500 -0.571 0.000 0.718 131 K HN 0.159 nan 8.250 nan 0.000 0.442 132 F N 2.565 122.361 119.950 -0.256 0.000 2.134 132 F HA -0.169 4.354 4.527 -0.006 0.000 0.299 132 F C 1.922 177.635 175.800 -0.146 0.000 1.097 132 F CA 1.567 59.456 58.000 -0.184 0.000 1.264 132 F CB -0.017 38.895 39.000 -0.146 0.000 1.001 132 F HN -0.120 nan 8.300 nan 0.000 0.479 133 K N 0.122 120.349 120.400 -0.289 0.000 2.148 133 K HA -0.167 4.147 4.320 -0.011 0.000 0.204 133 K C 1.940 178.357 176.600 -0.305 0.000 1.050 133 K CA 1.831 57.903 56.287 -0.358 0.000 0.942 133 K CB -0.226 32.181 32.500 -0.154 0.000 0.724 133 K HN 0.405 nan 8.250 nan 0.000 0.446 134 E N 0.293 120.359 120.200 -0.223 0.000 2.072 134 E HA -0.131 4.212 4.350 -0.011 0.000 0.191 134 E C 1.994 178.481 176.600 -0.189 0.000 0.985 134 E CA 0.982 57.279 56.400 -0.171 0.000 0.801 134 E CB 0.060 29.685 29.700 -0.125 0.000 0.750 134 E HN -0.009 nan 8.360 nan 0.000 0.452 135 V N 1.126 120.906 119.914 -0.225 0.000 2.343 135 V HA -0.262 3.851 4.120 -0.011 0.000 0.247 135 V C 2.235 178.188 176.094 -0.236 0.000 1.051 135 V CA 2.122 64.308 62.300 -0.190 0.000 1.036 135 V CB -0.694 31.034 31.823 -0.158 0.000 0.654 135 V HN 0.352 nan 8.190 nan 0.000 0.451 136 T N -0.407 113.908 114.554 -0.397 0.000 2.708 136 T HA -0.247 4.096 4.350 -0.011 0.000 0.266 136 T C 2.057 176.617 174.700 -0.234 0.000 1.037 136 T CA 1.862 63.727 62.100 -0.390 0.000 1.146 136 T CB -0.276 68.198 68.868 -0.656 0.000 0.865 136 T HN 0.396 nan 8.240 nan 0.000 0.435 137 R N 1.030 121.403 120.500 -0.211 0.000 2.081 137 R HA -0.117 4.217 4.340 -0.011 0.000 0.235 137 R C 2.227 178.463 176.300 -0.106 0.000 1.131 137 R CA 1.683 57.701 56.100 -0.138 0.000 0.960 137 R CB -0.146 30.082 30.300 -0.120 0.000 0.856 137 R HN 0.501 nan 8.270 nan 0.000 0.436 138 E N -0.150 119.986 120.200 -0.107 0.000 2.204 138 E HA -0.160 4.184 4.350 -0.011 0.000 0.195 138 E C 1.105 177.663 176.600 -0.070 0.000 0.990 138 E CA 1.197 57.551 56.400 -0.078 0.000 0.821 138 E CB -0.097 29.560 29.700 -0.071 0.000 0.750 138 E HN 0.498 nan 8.360 nan 0.000 0.477 139 N N -0.615 118.034 118.700 -0.085 0.000 2.449 139 N HA 0.036 4.769 4.740 -0.011 0.000 0.191 139 N C 0.566 176.036 175.510 -0.066 0.000 1.161 139 N CA 0.296 53.303 53.050 -0.071 0.000 0.863 139 N CB 0.769 39.209 38.487 -0.079 0.000 0.980 139 N HN 0.203 nan 8.380 nan 0.000 0.458 140 G N 0.845 109.604 108.800 -0.067 0.000 2.148 140 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.254 140 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.254 140 G C 0.020 174.884 174.900 -0.059 0.000 0.981 140 G CA -0.194 44.872 45.100 -0.057 0.000 0.670 140 G HN 0.281 nan 8.290 nan 0.000 0.528 141 I N 2.858 123.382 120.570 -0.076 0.000 2.315 141 I HA 0.297 4.461 4.170 -0.011 0.000 0.291 141 I C -1.390 174.683 176.117 -0.073 0.000 1.006 141 I CA -2.303 58.954 61.300 -0.072 0.000 1.265 141 I CB 1.344 39.291 38.000 -0.088 0.000 1.387 141 I HN -0.063 nan 8.210 nan 0.000 0.475 142 P HA 0.008 nan 4.420 nan 0.000 0.272 142 P C 0.439 177.717 177.300 -0.037 0.000 1.223 142 P CA -0.208 62.867 63.100 -0.041 0.000 0.784 142 P CB 1.119 32.804 31.700 -0.025 0.000 0.923 143 E N 2.154 122.333 120.200 -0.035 0.000 2.118 143 E HA -0.224 4.119 4.350 -0.011 0.000 0.195 143 E C 1.446 178.053 176.600 0.011 0.000 0.992 143 E CA 1.693 58.081 56.400 -0.021 0.000 0.804 143 E CB -0.096 29.592 29.700 -0.020 0.000 0.741 143 E HN 0.648 nan 8.360 nan 0.000 0.458 144 E N -0.334 119.872 120.200 0.010 0.000 2.401 144 E HA -0.139 4.204 4.350 -0.011 0.000 0.199 144 E C 0.979 177.598 176.600 0.033 0.000 1.023 144 E CA 0.807 57.221 56.400 0.023 0.000 0.859 144 E CB -0.476 29.232 29.700 0.015 0.000 0.780 144 E HN 0.275 nan 8.360 nan 0.000 0.523 145 N N 0.562 119.278 118.700 0.026 0.000 2.276 145 N HA 0.193 4.926 4.740 -0.011 0.000 0.212 145 N C -0.414 175.137 175.510 0.067 0.000 1.127 145 N CA -0.132 52.938 53.050 0.034 0.000 0.834 145 N CB 0.416 38.909 38.487 0.011 0.000 1.014 145 N HN 0.170 nan 8.380 nan 0.000 0.491 146 I N 1.842 122.471 120.570 0.099 0.000 2.359 146 I HA 0.184 4.348 4.170 -0.011 0.000 0.294 146 I C 0.079 176.312 176.117 0.193 0.000 0.987 146 I CA -0.962 60.450 61.300 0.187 0.000 1.225 146 I CB 1.532 39.671 38.000 0.232 0.000 1.366 146 I HN -0.216 nan 8.210 nan 0.000 0.466 147 V N 2.407 122.442 119.914 0.200 0.000 2.547 147 V HA 0.461 4.574 4.120 -0.011 0.000 0.299 147 V C -0.288 175.887 176.094 0.136 0.000 1.040 147 V CA -0.802 61.583 62.300 0.142 0.000 0.913 147 V CB 1.619 33.491 31.823 0.082 0.000 0.992 147 V HN 0.818 nan 8.190 nan 0.000 0.449 148 N N 3.477 122.204 118.700 0.046 0.000 2.415 148 N HA 0.331 5.064 4.740 -0.011 0.000 0.246 148 N C 0.746 176.146 175.510 -0.183 0.000 1.078 148 N CA -0.677 52.235 53.050 -0.229 0.000 0.942 148 N CB 0.727 39.134 38.487 -0.134 0.000 1.140 148 N HN 0.753 nan 8.380 nan 0.000 0.501 149 I N 4.128 124.556 120.570 -0.237 0.000 2.500 149 I HA -0.169 3.994 4.170 -0.011 0.000 0.252 149 I C 1.752 177.868 176.117 -0.000 0.000 1.142 149 I CA 0.733 62.017 61.300 -0.027 0.000 1.451 149 I CB -0.558 37.439 38.000 -0.006 0.000 1.093 149 I HN 0.670 nan 8.210 nan 0.000 0.430 150 I N 0.481 120.953 120.570 -0.164 0.000 2.264 150 I HA -0.244 3.919 4.170 -0.011 0.000 0.248 150 I C 2.208 178.269 176.117 -0.093 0.000 1.111 150 I CA 1.444 62.677 61.300 -0.112 0.000 1.382 150 I CB -0.809 37.105 38.000 -0.144 0.000 1.060 150 I HN 0.161 nan 8.210 nan 0.000 0.418 151 E N 1.063 121.201 120.200 -0.103 0.000 2.204 151 E HA -0.162 4.182 4.350 -0.011 0.000 0.195 151 E C 2.069 178.645 176.600 -0.040 0.000 0.990 151 E CA 0.919 57.281 56.400 -0.063 0.000 0.821 151 E CB -0.036 29.635 29.700 -0.049 0.000 0.750 151 E HN 0.561 nan 8.360 nan 0.000 0.477 152 R N 0.262 120.761 120.500 -0.002 0.000 2.334 152 R HA 0.039 4.373 4.340 -0.011 0.000 0.212 152 R C 0.224 176.441 176.300 -0.138 0.000 0.897 152 R CA -0.050 56.072 56.100 0.035 0.000 1.056 152 R CB 0.382 30.799 30.300 0.194 0.000 1.046 152 R HN -0.068 nan 8.270 nan 0.000 0.513 153 D N 2.303 122.544 120.400 -0.264 0.000 2.435 153 D HA -0.025 4.609 4.640 -0.011 0.000 0.230 153 D C -0.350 175.648 176.300 -0.504 0.000 1.215 153 D CA -0.136 53.428 54.000 -0.728 0.000 0.947 153 D CB 0.570 41.123 40.800 -0.413 0.000 1.048 153 D HN 0.155 nan 8.370 nan 0.000 0.512 154 D N 1.706 121.798 120.400 -0.514 0.000 2.559 154 D HA 0.059 4.692 4.640 -0.011 0.000 0.234 154 D C 0.048 176.123 176.300 -0.375 0.000 1.226 154 D CA -0.443 53.356 54.000 -0.335 0.000 0.830 154 D CB -1.030 39.640 40.800 -0.217 0.000 1.028 154 D HN 0.083 nan 8.370 nan 0.000 0.492 155 c N 1.037 119.316 118.600 -0.536 0.000 2.500 155 c HA 0.488 5.051 4.570 -0.011 0.000 0.367 155 c C -1.842 171.888 174.090 -0.601 0.000 1.283 155 c CA -1.026 54.931 56.329 -0.620 0.000 2.456 155 c CB 0.584 42.611 42.510 -0.805 0.000 2.457 155 c HN 0.257 nan 8.230 nan 0.000 0.632 156 P HA 0.240 nan 4.420 nan 0.000 0.267 156 P C -0.328 176.792 177.300 -0.300 0.000 1.200 156 P CA 0.237 63.081 63.100 -0.426 0.000 0.772 156 P CB 0.307 31.817 31.700 -0.317 0.000 0.855 157 A N 0.000 122.750 122.820 -0.117 0.000 2.254 157 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 157 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 157 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486