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 2p2e_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKITVTDDAA KKLQRYTDDS NAVLLLDFDD GVGALSKVGV CSLNSDFRIL DATA SEQUENCE VVSKDXDYKK DYNEVIDSNI GKFYYKGYSK XYXDDNXKIS LNTNNSLLRL DATA SEQUENCE TGDNSGELXP ALSIQDFRE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.836 176.870 -0.056 0.000 1.165 3 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 3 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 4 K N 3.093 123.447 120.400 -0.077 0.000 2.426 4 K HA 0.865 5.186 4.320 0.000 0.000 0.251 4 K C -1.397 175.147 176.600 -0.093 0.000 0.941 4 K CA -0.690 55.562 56.287 -0.059 0.000 0.808 4 K CB 3.013 35.491 32.500 -0.037 0.000 1.265 4 K HN 0.419 nan 8.250 nan 0.000 0.432 5 I N 1.313 121.841 120.570 -0.070 0.000 2.569 5 I HA 0.232 4.402 4.170 0.000 0.000 0.290 5 I C -0.759 175.337 176.117 -0.034 0.000 1.088 5 I CA -0.690 60.549 61.300 -0.101 0.000 1.047 5 I CB 2.577 40.456 38.000 -0.201 0.000 1.237 5 I HN 0.501 nan 8.210 nan 0.000 0.421 6 T N 5.298 119.825 114.554 -0.046 0.000 2.771 6 T HA 0.451 4.801 4.350 0.000 0.000 0.281 6 T C -0.319 174.375 174.700 -0.010 0.000 0.982 6 T CA -0.418 61.673 62.100 -0.016 0.000 0.978 6 T CB 1.571 70.425 68.868 -0.024 0.000 0.930 6 T HN 0.166 nan 8.240 nan 0.000 0.447 7 V N 4.664 124.592 119.914 0.024 0.000 2.347 7 V HA 0.373 4.493 4.120 0.000 0.000 0.280 7 V C 1.078 177.184 176.094 0.020 0.000 1.021 7 V CA -1.032 61.288 62.300 0.034 0.000 0.847 7 V CB 1.179 33.053 31.823 0.086 0.000 0.990 7 V HN 1.107 nan 8.190 nan 0.000 0.444 8 T N 0.585 115.144 114.554 0.009 0.000 2.734 8 T HA 0.029 4.379 4.350 0.000 0.000 0.314 8 T C 0.891 175.597 174.700 0.011 0.000 1.057 8 T CA -0.198 61.905 62.100 0.006 0.000 1.047 8 T CB 0.624 69.492 68.868 0.000 0.000 0.991 8 T HN 0.597 nan 8.240 nan 0.000 0.540 9 D N 0.520 120.924 120.400 0.007 0.000 2.097 9 D HA -0.106 4.534 4.640 0.000 0.000 0.195 9 D C 1.815 178.120 176.300 0.008 0.000 0.989 9 D CA 1.295 55.300 54.000 0.007 0.000 0.827 9 D CB -0.267 40.535 40.800 0.003 0.000 0.966 9 D HN 0.622 nan 8.370 nan 0.000 0.456 10 D N 0.606 121.011 120.400 0.007 0.000 2.144 10 D HA -0.107 4.533 4.640 0.000 0.000 0.199 10 D C 1.964 178.273 176.300 0.015 0.000 0.984 10 D CA 1.029 55.033 54.000 0.008 0.000 0.834 10 D CB -0.043 40.760 40.800 0.005 0.000 0.955 10 D HN 0.141 nan 8.370 nan 0.000 0.465 11 A N 1.126 123.957 122.820 0.019 0.000 1.897 11 A HA 0.080 4.400 4.320 0.000 0.000 0.215 11 A C 2.336 179.947 177.584 0.046 0.000 1.181 11 A CA 1.700 53.756 52.037 0.032 0.000 0.620 11 A CB -0.486 18.531 19.000 0.029 0.000 0.821 11 A HN 0.221 nan 8.150 nan 0.000 0.443 12 A N 0.016 122.859 122.820 0.039 0.000 1.902 12 A HA -0.139 4.181 4.320 0.000 0.000 0.217 12 A C 2.060 179.661 177.584 0.028 0.000 1.181 12 A CA 2.299 54.359 52.037 0.040 0.000 0.623 12 A CB -0.412 18.605 19.000 0.028 0.000 0.818 12 A HN 0.411 nan 8.150 nan 0.000 0.443 13 K N 0.568 120.978 120.400 0.016 0.000 2.063 13 K HA -0.157 4.163 4.320 0.000 0.000 0.208 13 K C 1.959 178.561 176.600 0.004 0.000 1.048 13 K CA 2.111 58.401 56.287 0.004 0.000 0.928 13 K CB -0.295 32.205 32.500 0.000 0.000 0.713 13 K HN 0.459 nan 8.250 nan 0.000 0.442 14 K N -0.085 120.329 120.400 0.022 0.000 2.362 14 K HA -0.042 4.278 4.320 0.000 0.000 0.200 14 K C 1.229 177.872 176.600 0.072 0.000 1.046 14 K CA 0.885 57.192 56.287 0.033 0.000 0.952 14 K CB 0.100 32.628 32.500 0.047 0.000 0.753 14 K HN 0.216 nan 8.250 nan 0.000 0.466 15 L N 0.120 121.396 121.223 0.089 0.000 2.640 15 L HA 0.078 4.418 4.340 0.000 0.000 0.230 15 L C 2.189 179.112 176.870 0.088 0.000 1.123 15 L CA -0.050 54.896 54.840 0.176 0.000 0.900 15 L CB 0.105 42.255 42.059 0.152 0.000 1.146 15 L HN 0.216 nan 8.230 nan 0.000 0.484 16 Q N 0.491 120.290 119.800 -0.001 0.000 2.077 16 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 16 Q C 2.041 177.980 176.000 -0.101 0.000 0.989 16 Q CA 1.650 57.429 55.803 -0.040 0.000 0.853 16 Q CB 0.175 28.887 28.738 -0.044 0.000 0.907 16 Q HN 0.306 nan 8.270 nan 0.000 0.418 17 R N -0.606 119.758 120.500 -0.226 0.000 2.200 17 R HA -0.167 4.173 4.340 0.000 0.000 0.234 17 R C 1.561 177.626 176.300 -0.391 0.000 1.127 17 R CA 1.269 57.154 56.100 -0.359 0.000 0.989 17 R CB -0.368 29.608 30.300 -0.539 0.000 0.869 17 R HN 0.487 nan 8.270 nan 0.000 0.459 18 Y N -0.117 120.159 120.300 -0.040 0.000 2.422 18 Y HA -0.002 4.549 4.550 0.000 0.000 0.291 18 Y C 2.632 178.494 175.900 -0.064 0.000 1.144 18 Y CA 1.102 59.170 58.100 -0.053 0.000 1.208 18 Y CB -0.867 37.555 38.460 -0.064 0.000 1.195 18 Y HN 0.082 nan 8.280 nan 0.000 0.535 19 T N -2.201 112.402 114.554 0.081 0.000 2.929 19 T HA -0.149 4.201 4.350 0.000 0.000 0.271 19 T C 1.090 175.785 174.700 -0.007 0.000 1.085 19 T CA 1.537 63.641 62.100 0.005 0.000 1.125 19 T CB -0.308 68.548 68.868 -0.020 0.000 0.874 19 T HN 0.142 nan 8.240 nan 0.000 0.494 20 D N 1.469 121.861 120.400 -0.014 0.000 2.347 20 D HA 0.017 4.657 4.640 0.000 0.000 0.215 20 D C 0.407 176.699 176.300 -0.014 0.000 0.976 20 D CA 0.562 54.548 54.000 -0.023 0.000 0.884 20 D CB -0.280 40.496 40.800 -0.041 0.000 0.915 20 D HN 0.431 nan 8.370 nan 0.000 0.526 21 D N 0.157 120.556 120.400 -0.001 0.000 2.422 21 D HA 0.077 4.717 4.640 0.000 0.000 0.227 21 D C 0.842 177.144 176.300 0.003 0.000 1.190 21 D CA -0.044 53.960 54.000 0.006 0.000 0.905 21 D CB 0.743 41.560 40.800 0.027 0.000 1.034 21 D HN -0.227 nan 8.370 nan 0.000 0.507 22 S N 3.126 118.826 115.700 0.001 0.000 2.407 22 S HA -0.208 4.262 4.470 0.000 0.000 0.235 22 S C 1.545 176.148 174.600 0.005 0.000 1.036 22 S CA 0.773 58.975 58.200 0.003 0.000 1.013 22 S CB -0.094 63.109 63.200 0.005 0.000 0.820 22 S HN 0.627 nan 8.310 nan 0.000 0.476 23 N N 0.868 119.572 118.700 0.007 0.000 2.383 23 N HA 0.209 4.949 4.740 0.000 0.000 0.192 23 N C -0.164 175.343 175.510 -0.004 0.000 1.141 23 N CA -0.084 52.972 53.050 0.009 0.000 0.851 23 N CB 0.136 38.632 38.487 0.015 0.000 0.976 23 N HN 0.325 nan 8.380 nan 0.000 0.465 24 A N 0.551 123.363 122.820 -0.014 0.000 2.324 24 A HA 0.623 4.943 4.320 0.000 0.000 0.330 24 A C -0.445 177.086 177.584 -0.088 0.000 1.165 24 A CA -0.393 51.620 52.037 -0.041 0.000 0.813 24 A CB 1.621 20.621 19.000 -0.000 0.000 1.197 24 A HN -0.022 nan 8.150 nan 0.000 0.484 25 V N 2.706 122.517 119.914 -0.172 0.000 2.735 25 V HA 0.419 4.539 4.120 0.000 0.000 0.310 25 V C -0.415 175.530 176.094 -0.249 0.000 1.061 25 V CA -0.421 61.736 62.300 -0.239 0.000 0.913 25 V CB 1.740 33.242 31.823 -0.534 0.000 1.005 25 V HN 0.804 nan 8.190 nan 0.000 0.428 26 L N 5.034 126.140 121.223 -0.195 0.000 2.309 26 L HA 0.646 4.986 4.340 0.000 0.000 0.282 26 L C -0.883 175.978 176.870 -0.015 0.000 1.036 26 L CA -0.470 54.253 54.840 -0.196 0.000 0.806 26 L CB 1.508 43.298 42.059 -0.448 0.000 1.220 26 L HN 0.392 nan 8.230 nan 0.000 0.429 27 L N 4.089 125.316 121.223 0.006 0.000 2.386 27 L HA 0.430 4.770 4.340 0.000 0.000 0.271 27 L C -0.857 176.133 176.870 0.201 0.000 0.993 27 L CA -0.728 54.154 54.840 0.070 0.000 0.819 27 L CB 2.410 44.268 42.059 -0.335 0.000 1.294 27 L HN 0.361 nan 8.230 nan 0.000 0.414 28 L N 2.760 124.174 121.223 0.319 0.000 2.314 28 L HA 0.381 4.722 4.340 0.000 0.000 0.275 28 L C -0.417 176.696 176.870 0.405 0.000 1.068 28 L CA 0.070 55.055 54.840 0.241 0.000 0.894 28 L CB 0.512 42.601 42.059 0.050 0.000 1.275 28 L HN 0.482 nan 8.230 nan 0.000 0.432 29 D N 3.080 123.698 120.400 0.364 0.000 2.255 29 D HA 0.196 4.836 4.640 0.000 0.000 0.249 29 D C -1.138 175.406 176.300 0.408 0.000 1.078 29 D CA -0.061 54.212 54.000 0.455 0.000 0.896 29 D CB 0.781 41.779 40.800 0.329 0.000 1.194 29 D HN 0.316 nan 8.370 nan 0.000 0.429 30 F N 3.164 123.211 119.950 0.162 0.000 2.332 30 F HA 0.219 4.746 4.527 0.000 0.000 0.368 30 F C -0.136 175.675 175.800 0.017 0.000 1.110 30 F CA -1.182 56.773 58.000 -0.074 0.000 1.087 30 F CB 0.786 39.708 39.000 -0.130 0.000 1.235 30 F HN 0.225 nan 8.300 nan 0.000 0.470 31 D N 4.566 124.757 120.400 -0.348 0.000 2.429 31 D HA 0.042 4.682 4.640 0.000 0.000 0.253 31 D C 0.097 176.210 176.300 -0.312 0.000 1.294 31 D CA 0.399 54.267 54.000 -0.221 0.000 1.063 31 D CB 0.037 40.728 40.800 -0.181 0.000 1.096 31 D HN 0.611 nan 8.370 nan 0.000 0.516 32 D N 0.880 121.203 120.400 -0.129 0.000 2.539 32 D HA 0.176 4.816 4.640 0.000 0.000 0.232 32 D C 1.423 177.735 176.300 0.021 0.000 1.256 32 D CA 0.140 54.097 54.000 -0.072 0.000 0.810 32 D CB 0.006 40.843 40.800 0.062 0.000 1.090 32 D HN 0.350 nan 8.370 nan 0.000 0.519 33 G N -0.078 108.749 108.800 0.044 0.000 2.199 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 33 G C 0.146 175.091 174.900 0.075 0.000 0.982 33 G CA 0.253 45.384 45.100 0.051 0.000 0.632 33 G HN 0.406 nan 8.290 nan 0.000 0.529 34 V N 1.081 121.065 119.914 0.116 0.000 2.498 34 V HA 0.712 4.832 4.120 0.000 0.000 0.279 34 V C 0.970 177.145 176.094 0.135 0.000 1.048 34 V CA 0.774 63.143 62.300 0.116 0.000 0.967 34 V CB 0.721 32.626 31.823 0.136 0.000 0.988 34 V HN 2.017 nan 8.190 nan 0.000 0.473 35 G N 3.457 112.312 108.800 0.091 0.000 2.640 35 G HA2 0.300 4.260 3.960 0.000 0.000 0.686 35 G HA3 0.300 4.260 3.960 0.000 0.000 0.686 35 G C 0.372 175.341 174.900 0.114 0.000 1.229 35 G CA -0.097 45.059 45.100 0.093 0.000 0.796 35 G HN 1.206 nan 8.290 nan 0.000 0.654 36 A N 0.446 123.335 122.820 0.115 0.000 1.972 36 A HA 0.147 4.467 4.320 0.000 0.000 0.219 36 A C 2.555 180.211 177.584 0.121 0.000 1.169 36 A CA 2.376 54.472 52.037 0.098 0.000 0.635 36 A CB -0.277 18.775 19.000 0.086 0.000 0.810 36 A HN 1.216 nan 8.150 nan 0.000 0.446 37 L N -0.329 121.024 121.223 0.217 0.000 2.201 37 L HA -0.094 4.246 4.340 0.000 0.000 0.212 37 L C 2.703 179.672 176.870 0.165 0.000 1.105 37 L CA 1.724 56.698 54.840 0.223 0.000 0.775 37 L CB -0.588 41.697 42.059 0.377 0.000 0.913 37 L HN 0.431 nan 8.230 nan 0.000 0.440 38 S N -0.469 115.335 115.700 0.172 0.000 2.419 38 S HA -0.181 4.289 4.470 0.000 0.000 0.233 38 S C 1.933 176.553 174.600 0.034 0.000 1.016 38 S CA 1.084 59.358 58.200 0.123 0.000 0.974 38 S CB -0.070 63.199 63.200 0.114 0.000 0.786 38 S HN 0.271 nan 8.310 nan 0.000 0.492 39 K N 0.708 121.117 120.400 0.016 0.000 2.504 39 K HA 0.220 4.541 4.320 0.000 0.000 0.195 39 K C -0.103 176.443 176.600 -0.089 0.000 1.036 39 K CA 0.106 56.378 56.287 -0.024 0.000 0.984 39 K CB 0.069 32.564 32.500 -0.008 0.000 0.788 39 K HN 0.228 nan 8.250 nan 0.000 0.488 40 V N 0.231 120.048 119.914 -0.162 0.000 2.513 40 V HA 0.638 4.758 4.120 0.000 0.000 0.299 40 V C 0.554 176.247 176.094 -0.669 0.000 1.035 40 V CA -0.557 61.534 62.300 -0.349 0.000 0.889 40 V CB 1.017 32.626 31.823 -0.357 0.000 0.988 40 V HN 0.508 nan 8.190 nan 0.000 0.440 41 G N 3.362 111.772 108.800 -0.650 0.000 2.915 41 G HA2 -0.106 3.854 3.960 0.000 0.000 0.337 41 G HA3 -0.106 3.854 3.960 0.000 0.000 0.337 41 G C -0.257 174.547 174.900 -0.160 0.000 1.477 41 G CA -0.515 44.220 45.100 -0.609 0.000 0.916 41 G HN 1.105 nan 8.290 nan 0.000 0.550 42 V N -0.876 119.085 119.914 0.077 0.000 3.083 42 V HA 0.262 4.382 4.120 0.000 0.000 0.303 42 V C 1.194 177.368 176.094 0.134 0.000 1.151 42 V CA 0.675 63.041 62.300 0.111 0.000 1.275 42 V CB 0.800 32.706 31.823 0.138 0.000 0.950 42 V HN 1.229 nan 8.190 nan 0.000 0.506 43 C N 3.196 122.540 119.300 0.072 0.000 2.789 43 C HA 0.370 4.830 4.460 0.000 0.000 0.367 43 C C 0.220 175.222 174.990 0.020 0.000 1.062 43 C CA -0.710 58.343 59.018 0.058 0.000 1.297 43 C CB 0.929 28.695 27.740 0.044 0.000 1.794 43 C HN 0.930 nan 8.230 nan 0.000 0.474 44 S N 4.331 120.034 115.700 0.005 0.000 2.835 44 S HA 0.233 4.703 4.470 0.000 0.000 0.286 44 S C 0.475 175.041 174.600 -0.057 0.000 1.194 44 S CA -0.370 57.816 58.200 -0.023 0.000 1.031 44 S CB -0.084 63.101 63.200 -0.026 0.000 1.216 44 S HN 0.687 nan 8.310 nan 0.000 0.502 45 L N 3.254 124.446 121.223 -0.052 0.000 3.168 45 L HA 0.024 4.364 4.340 0.000 0.000 0.253 45 L C 1.327 178.128 176.870 -0.116 0.000 1.384 45 L CA -0.242 54.551 54.840 -0.079 0.000 1.131 45 L CB -1.025 41.007 42.059 -0.045 0.000 1.552 45 L HN 0.602 nan 8.230 nan 0.000 0.431 46 N N -0.392 118.219 118.700 -0.148 0.000 2.327 46 N HA -0.071 4.669 4.740 0.000 0.000 0.231 46 N C 0.352 175.692 175.510 -0.283 0.000 1.130 46 N CA 0.458 53.411 53.050 -0.162 0.000 0.845 46 N CB 0.193 38.609 38.487 -0.118 0.000 1.073 46 N HN 0.345 nan 8.380 nan 0.000 0.496 47 S N -0.897 114.546 115.700 -0.429 0.000 3.356 47 S HA -0.208 4.262 4.470 0.000 0.000 0.376 47 S C -0.778 173.191 174.600 -1.051 0.000 0.924 47 S CA 0.589 58.243 58.200 -0.910 0.000 1.316 47 S CB -1.805 61.040 63.200 -0.590 0.000 0.922 47 S HN 0.523 nan 8.310 nan 0.000 0.553 48 D N -0.054 119.848 120.400 -0.829 0.000 2.477 48 D HA 0.727 5.367 4.640 0.000 0.000 0.234 48 D C -0.103 175.956 176.300 -0.402 0.000 1.048 48 D CA -0.789 52.910 54.000 -0.502 0.000 0.959 48 D CB 0.778 41.450 40.800 -0.214 0.000 1.408 48 D HN 0.210 nan 8.370 nan 0.000 0.496 49 F N 1.099 121.046 119.950 -0.005 0.000 2.399 49 F HA 0.454 4.981 4.527 0.000 0.000 0.342 49 F C 1.086 176.887 175.800 0.001 0.000 1.106 49 F CA -0.051 57.985 58.000 0.060 0.000 1.196 49 F CB 0.697 39.741 39.000 0.073 0.000 1.163 49 F HN 0.190 nan 8.300 nan 0.000 0.547 50 R N 2.044 122.689 120.500 0.241 0.000 2.690 50 R HA 0.601 4.941 4.340 0.000 0.000 0.269 50 R C -2.311 174.030 176.300 0.068 0.000 1.037 50 R CA -0.967 55.191 56.100 0.095 0.000 0.877 50 R CB 1.024 31.341 30.300 0.029 0.000 1.255 50 R HN 0.309 nan 8.270 nan 0.000 0.467 51 I N 2.567 123.132 120.570 -0.007 0.000 2.331 51 I HA 0.350 4.520 4.170 0.000 0.000 0.292 51 I C -0.565 175.453 176.117 -0.165 0.000 0.998 51 I CA -0.969 60.313 61.300 -0.030 0.000 1.267 51 I CB 0.955 38.948 38.000 -0.013 0.000 1.386 51 I HN 0.477 nan 8.210 nan 0.000 0.476 52 L N 6.840 127.954 121.223 -0.182 0.000 2.346 52 L HA 0.569 4.909 4.340 0.000 0.000 0.274 52 L C -0.174 176.502 176.870 -0.324 0.000 1.007 52 L CA -0.708 53.923 54.840 -0.347 0.000 0.818 52 L CB 1.850 43.736 42.059 -0.289 0.000 1.284 52 L HN 0.337 nan 8.230 nan 0.000 0.424 53 V N 4.913 124.594 119.914 -0.388 0.000 2.487 53 V HA 0.865 4.985 4.120 0.000 0.000 0.298 53 V C -0.640 175.344 176.094 -0.184 0.000 1.028 53 V CA -0.382 61.733 62.300 -0.307 0.000 0.860 53 V CB 1.827 33.403 31.823 -0.412 0.000 0.991 53 V HN 0.624 nan 8.190 nan 0.000 0.427 54 V N 3.573 123.386 119.914 -0.169 0.000 3.145 54 V HA 0.828 4.948 4.120 0.000 0.000 0.311 54 V C -0.008 176.029 176.094 -0.096 0.000 1.238 54 V CA -0.580 61.669 62.300 -0.086 0.000 1.066 54 V CB 1.783 33.538 31.823 -0.113 0.000 1.144 54 V HN 0.822 nan 8.190 nan 0.000 0.465 55 S N -0.426 115.258 115.700 -0.028 0.000 2.638 55 S HA 0.460 4.930 4.470 0.000 0.000 0.298 55 S C 0.488 175.107 174.600 0.033 0.000 1.111 55 S CA -0.823 57.375 58.200 -0.004 0.000 1.027 55 S CB 1.529 64.748 63.200 0.033 0.000 1.064 55 S HN 0.760 nan 8.310 nan 0.000 0.525 56 K N 1.094 121.525 120.400 0.052 0.000 2.574 56 K HA -0.039 4.281 4.320 0.000 0.000 0.193 56 K C 0.474 177.170 176.600 0.160 0.000 1.035 56 K CA 0.647 57.023 56.287 0.149 0.000 0.982 56 K CB -0.266 32.288 32.500 0.090 0.000 0.795 56 K HN 0.654 nan 8.250 nan 0.000 0.491 60 Y N 1.217 121.562 120.300 0.075 0.000 2.444 60 Y HA 0.455 5.005 4.550 -0.000 0.000 0.252 60 Y C 1.666 177.682 175.900 0.193 0.000 1.091 60 Y CA -0.284 57.932 58.100 0.193 0.000 1.276 60 Y CB -0.039 38.439 38.460 0.031 0.000 1.170 60 Y HN -0.074 nan 8.280 nan 0.000 0.517 61 K N 1.993 121.984 120.400 -0.681 0.000 1.991 61 K HA -0.198 4.122 4.320 0.000 0.000 0.212 61 K C 1.872 178.400 176.600 -0.121 0.000 1.049 61 K CA 1.820 57.830 56.287 -0.461 0.000 0.932 61 K CB -0.549 31.638 32.500 -0.521 0.000 0.717 61 K HN 0.413 nan 8.250 nan 0.000 0.441 62 K N 0.903 121.244 120.400 -0.099 0.000 2.089 62 K HA -0.208 4.112 4.320 0.000 0.000 0.210 62 K C 1.500 178.087 176.600 -0.021 0.000 1.048 62 K CA 2.115 58.375 56.287 -0.044 0.000 0.926 62 K CB 0.057 32.537 32.500 -0.032 0.000 0.714 62 K HN 0.136 nan 8.250 nan 0.000 0.448 63 D N -0.638 119.758 120.400 -0.007 0.000 2.214 63 D HA -0.085 4.555 4.640 0.000 0.000 0.217 63 D C 0.284 176.449 176.300 -0.226 0.000 0.973 63 D CA 0.941 54.874 54.000 -0.112 0.000 0.880 63 D CB -0.240 40.459 40.800 -0.170 0.000 1.031 63 D HN 0.206 nan 8.370 nan 0.000 0.468 64 Y N 2.927 123.306 120.300 0.131 0.000 2.623 64 Y HA 0.053 4.603 4.550 0.000 0.000 0.341 64 Y C 1.298 177.280 175.900 0.136 0.000 1.292 64 Y CA -0.522 57.679 58.100 0.170 0.000 1.840 64 Y CB -0.703 37.951 38.460 0.323 0.000 1.865 64 Y HN 0.028 nan 8.280 nan 0.000 0.440 65 N N -0.210 118.513 118.700 0.038 0.000 2.398 65 N HA -0.021 4.719 4.740 0.000 0.000 0.188 65 N C -0.080 175.412 175.510 -0.030 0.000 1.122 65 N CA 0.234 53.296 53.050 0.019 0.000 0.866 65 N CB 0.361 38.829 38.487 -0.031 0.000 0.970 65 N HN 0.513 nan 8.380 nan 0.000 0.462 66 E N -0.352 119.724 120.200 -0.207 0.000 2.336 66 E HA 0.559 4.909 4.350 0.000 0.000 0.267 66 E C -1.151 175.339 176.600 -0.184 0.000 0.906 66 E CA -1.020 55.173 56.400 -0.344 0.000 0.781 66 E CB 2.945 32.178 29.700 -0.777 0.000 1.261 66 E HN -0.170 nan 8.360 nan 0.000 0.436 67 V N 1.993 121.919 119.914 0.020 0.000 2.864 67 V HA 0.510 4.630 4.120 0.000 0.000 0.314 67 V C -0.368 175.865 176.094 0.231 0.000 1.073 67 V CA -0.750 61.567 62.300 0.028 0.000 0.956 67 V CB 1.720 33.444 31.823 -0.166 0.000 1.023 67 V HN 0.532 nan 8.190 nan 0.000 0.435 68 I N 2.341 122.999 120.570 0.147 0.000 2.436 68 I HA 0.388 4.558 4.170 0.000 0.000 0.289 68 I C -0.672 175.488 176.117 0.072 0.000 1.010 68 I CA -0.533 60.820 61.300 0.090 0.000 1.098 68 I CB 1.787 39.794 38.000 0.012 0.000 1.266 68 I HN 0.569 nan 8.210 nan 0.000 0.434 69 D N 4.791 125.215 120.400 0.041 0.000 2.302 69 D HA 0.415 5.055 4.640 0.000 0.000 0.248 69 D C -0.131 176.210 176.300 0.068 0.000 1.094 69 D CA 0.245 54.267 54.000 0.037 0.000 0.897 69 D CB 1.877 42.688 40.800 0.018 0.000 1.200 69 D HN 0.582 nan 8.370 nan 0.000 0.429 70 S N 0.311 116.058 115.700 0.078 0.000 2.588 70 S HA 0.152 4.622 4.470 0.000 0.000 0.269 70 S C 0.500 175.133 174.600 0.055 0.000 1.157 70 S CA -0.883 57.378 58.200 0.102 0.000 0.824 70 S CB 1.256 64.615 63.200 0.264 0.000 1.126 70 S HN 0.425 nan 8.310 nan 0.000 0.464 71 N N 1.209 119.940 118.700 0.051 0.000 2.571 71 N HA -0.027 4.713 4.740 0.000 0.000 0.189 71 N C 1.264 176.785 175.510 0.018 0.000 1.154 71 N CA 1.123 54.189 53.050 0.027 0.000 0.907 71 N CB -0.629 37.872 38.487 0.023 0.000 0.977 71 N HN 0.905 nan 8.380 nan 0.000 0.449 72 I N -5.400 115.181 120.570 0.018 0.000 4.009 72 I HA 0.558 4.728 4.170 0.000 0.000 0.331 72 I C 0.527 176.597 176.117 -0.077 0.000 1.462 72 I CA -0.448 60.840 61.300 -0.019 0.000 1.117 72 I CB 0.590 38.585 38.000 -0.009 0.000 1.091 72 I HN 0.077 nan 8.210 nan 0.000 0.410 73 G N 1.469 110.225 108.800 -0.073 0.000 2.331 73 G HA2 -0.035 3.925 3.960 0.000 0.000 0.479 73 G HA3 -0.035 3.925 3.960 0.000 0.000 0.479 73 G C -1.306 173.506 174.900 -0.147 0.000 1.262 73 G CA -0.933 44.103 45.100 -0.107 0.000 1.029 73 G HN 0.235 nan 8.290 nan 0.000 0.487 74 K N -0.875 119.423 120.400 -0.170 0.000 2.087 74 K HA 0.678 4.998 4.320 0.000 0.000 0.255 74 K C -1.209 175.191 176.600 -0.334 0.000 0.988 74 K CA -0.291 55.877 56.287 -0.199 0.000 0.915 74 K CB 0.957 33.323 32.500 -0.222 0.000 1.043 74 K HN 0.255 nan 8.250 nan 0.000 0.457 75 F N 1.562 121.399 119.950 -0.189 0.000 2.507 75 F HA 0.304 4.831 4.527 0.000 0.000 0.328 75 F C -0.728 175.008 175.800 -0.107 0.000 1.136 75 F CA -0.603 57.348 58.000 -0.081 0.000 0.930 75 F CB 0.985 39.958 39.000 -0.045 0.000 1.166 75 F HN 0.375 nan 8.300 nan 0.000 0.436 76 Y N 3.193 123.691 120.300 0.330 0.000 2.352 76 Y HA 0.544 5.094 4.550 -0.000 0.000 0.326 76 Y C -0.415 175.809 175.900 0.540 0.000 1.166 76 Y CA -0.786 57.536 58.100 0.371 0.000 1.182 76 Y CB 1.320 39.958 38.460 0.296 0.000 1.216 76 Y HN 0.543 nan 8.280 nan 0.000 0.474 77 Y N -1.777 118.811 120.300 0.479 0.000 2.609 77 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 77 Y C -1.473 174.555 175.900 0.212 0.000 1.129 77 Y CA -2.000 56.361 58.100 0.435 0.000 1.040 77 Y CB 1.050 39.648 38.460 0.231 0.000 1.310 77 Y HN 0.354 nan 8.280 nan 0.000 0.460 78 K N 1.791 122.191 120.400 0.000 0.000 2.383 78 K HA 0.205 4.525 4.320 0.000 0.000 0.286 78 K C 1.103 177.502 176.600 -0.335 0.000 1.051 78 K CA 0.554 56.639 56.287 -0.337 0.000 0.974 78 K CB 1.112 33.278 32.500 -0.556 0.000 0.968 78 K HN 0.991 nan 8.250 nan 0.000 0.475 79 G N 3.459 112.093 108.800 -0.277 0.000 2.681 79 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 79 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 79 G C 1.328 176.215 174.900 -0.021 0.000 1.210 79 G CA 1.677 46.680 45.100 -0.163 0.000 0.783 79 G HN 0.901 nan 8.290 nan 0.000 0.609 80 Y N 1.804 122.103 120.300 -0.001 0.000 2.139 80 Y HA -0.202 4.348 4.550 0.000 0.000 0.282 80 Y C 2.795 178.661 175.900 -0.056 0.000 1.179 80 Y CA 1.765 59.850 58.100 -0.025 0.000 1.161 80 Y CB -1.139 37.307 38.460 -0.024 0.000 0.970 80 Y HN 0.293 nan 8.280 nan 0.000 0.511 81 S N 0.502 115.874 115.700 -0.546 0.000 2.537 81 S HA -0.131 4.339 4.470 0.000 0.000 0.240 81 S C 1.081 175.606 174.600 -0.126 0.000 0.981 81 S CA 0.435 58.416 58.200 -0.364 0.000 0.948 81 S CB -0.500 62.481 63.200 -0.365 0.000 0.759 81 S HN 0.588 nan 8.310 nan 0.000 0.531 87 D N 0.269 120.621 120.400 -0.081 0.000 2.178 87 D HA -0.073 4.567 4.640 0.000 0.000 0.202 87 D C 0.575 176.826 176.300 -0.083 0.000 0.974 87 D CA 1.216 55.171 54.000 -0.075 0.000 0.841 87 D CB 0.408 41.179 40.800 -0.047 0.000 0.953 87 D HN 0.218 nan 8.370 nan 0.000 0.478 91 I N 3.659 124.170 120.570 -0.100 0.000 2.382 91 I HA 0.304 4.474 4.170 0.000 0.000 0.286 91 I C -0.079 176.015 176.117 -0.038 0.000 1.002 91 I CA -0.435 60.815 61.300 -0.083 0.000 1.135 91 I CB 1.810 39.761 38.000 -0.082 0.000 1.288 91 I HN 0.741 nan 8.210 nan 0.000 0.448 92 S N 6.385 122.065 115.700 -0.032 0.000 2.745 92 S HA 0.753 5.223 4.470 0.000 0.000 0.306 92 S C -1.020 173.575 174.600 -0.008 0.000 1.137 92 S CA -0.851 57.340 58.200 -0.016 0.000 0.900 92 S CB 2.207 65.396 63.200 -0.019 0.000 1.176 92 S HN 0.401 nan 8.310 nan 0.000 0.520 93 L N 1.983 123.204 121.223 -0.003 0.000 2.313 93 L HA 0.546 4.886 4.340 0.000 0.000 0.283 93 L C -0.758 176.111 176.870 -0.001 0.000 1.013 93 L CA -0.499 54.342 54.840 0.002 0.000 0.816 93 L CB 0.996 43.059 42.059 0.006 0.000 1.236 93 L HN 0.701 nan 8.230 nan 0.000 0.419 94 N N 2.374 121.074 118.700 -0.000 0.000 2.458 94 N HA 0.025 4.765 4.740 0.000 0.000 0.258 94 N C 0.950 176.460 175.510 0.001 0.000 1.219 94 N CA 0.781 53.831 53.050 -0.001 0.000 0.902 94 N CB 1.186 39.674 38.487 0.001 0.000 1.076 94 N HN 0.816 nan 8.380 nan 0.000 0.455 95 T N -1.457 113.096 114.554 -0.000 0.000 3.043 95 T HA 0.023 4.373 4.350 0.000 0.000 0.263 95 T C 1.103 175.803 174.700 0.001 0.000 1.094 95 T CA 0.548 62.648 62.100 -0.000 0.000 1.127 95 T CB 0.189 69.057 68.868 -0.001 0.000 0.905 95 T HN 0.326 nan 8.240 nan 0.000 0.490 96 N N 2.603 121.303 118.700 0.001 0.000 2.220 96 N HA 0.066 4.806 4.740 0.000 0.000 0.182 96 N C 0.639 176.151 175.510 0.003 0.000 1.023 96 N CA 0.948 53.999 53.050 0.002 0.000 0.856 96 N CB -0.170 38.318 38.487 0.001 0.000 0.997 96 N HN 0.749 nan 8.380 nan 0.000 0.429 97 N N -1.226 117.476 118.700 0.003 0.000 2.890 97 N HA 0.224 4.964 4.740 0.000 0.000 0.317 97 N C 0.036 175.550 175.510 0.006 0.000 1.355 97 N CA -0.655 52.398 53.050 0.005 0.000 0.803 97 N CB 0.617 39.107 38.487 0.005 0.000 1.465 97 N HN -0.145 nan 8.380 nan 0.000 0.591 98 S N -1.330 114.375 115.700 0.008 0.000 2.660 98 S HA 0.271 4.741 4.470 0.000 0.000 0.227 98 S C 0.176 174.784 174.600 0.014 0.000 0.948 98 S CA -0.627 57.579 58.200 0.011 0.000 0.948 98 S CB -0.900 62.307 63.200 0.012 0.000 0.779 98 S HN 0.410 nan 8.310 nan 0.000 0.487 99 L N 1.127 122.356 121.223 0.011 0.000 2.439 99 L HA 0.500 4.840 4.340 0.000 0.000 0.259 99 L C 0.341 177.216 176.870 0.008 0.000 1.129 99 L CA -0.929 53.917 54.840 0.011 0.000 0.803 99 L CB 0.816 42.880 42.059 0.008 0.000 1.161 99 L HN 0.194 nan 8.230 nan 0.000 0.462 100 L N 0.997 122.225 121.223 0.007 0.000 2.431 100 L HA 0.520 4.860 4.340 0.000 0.000 0.260 100 L C 0.013 176.877 176.870 -0.010 0.000 1.098 100 L CA -0.515 54.325 54.840 0.001 0.000 0.800 100 L CB 1.092 43.153 42.059 0.003 0.000 1.210 100 L HN 0.542 nan 8.230 nan 0.000 0.465 101 R N 1.210 121.697 120.500 -0.021 0.000 2.686 101 R HA 0.566 4.906 4.340 0.000 0.000 0.283 101 R C -1.833 174.431 176.300 -0.060 0.000 0.978 101 R CA -0.795 55.287 56.100 -0.030 0.000 0.897 101 R CB 1.917 32.203 30.300 -0.024 0.000 1.192 101 R HN 0.419 nan 8.270 nan 0.000 0.457 102 L N 3.833 125.011 121.223 -0.075 0.000 2.316 102 L HA 0.480 4.820 4.340 0.000 0.000 0.280 102 L C -1.006 175.792 176.870 -0.120 0.000 1.006 102 L CA 0.056 54.814 54.840 -0.137 0.000 0.836 102 L CB 1.723 43.658 42.059 -0.207 0.000 1.221 102 L HN 0.810 nan 8.230 nan 0.000 0.418 103 T N 1.219 115.703 114.554 -0.117 0.000 2.924 103 T HA 0.936 5.286 4.350 0.000 0.000 0.291 103 T C -0.075 174.560 174.700 -0.108 0.000 1.045 103 T CA -0.462 61.584 62.100 -0.090 0.000 1.015 103 T CB 1.804 70.636 68.868 -0.059 0.000 1.103 103 T HN 0.776 nan 8.240 nan 0.000 0.496 104 G N 0.166 108.915 108.800 -0.084 0.000 2.481 104 G HA2 0.504 4.464 3.960 0.000 0.000 0.315 104 G HA3 0.504 4.464 3.960 0.000 0.000 0.315 104 G C -0.066 174.800 174.900 -0.056 0.000 1.231 104 G CA -0.809 44.240 45.100 -0.085 0.000 0.968 104 G HN 0.631 nan 8.290 nan 0.000 0.482 105 D N 0.204 120.571 120.400 -0.055 0.000 2.221 105 D HA -0.097 4.543 4.640 0.000 0.000 0.204 105 D C 1.671 177.954 176.300 -0.029 0.000 0.982 105 D CA 1.284 55.260 54.000 -0.039 0.000 0.857 105 D CB 0.314 41.092 40.800 -0.038 0.000 0.934 105 D HN 0.585 nan 8.370 nan 0.000 0.475 106 N N -1.518 117.165 118.700 -0.028 0.000 2.257 106 N HA 0.102 4.842 4.740 0.000 0.000 0.200 106 N C 1.011 176.515 175.510 -0.010 0.000 1.163 106 N CA -0.031 53.008 53.050 -0.018 0.000 0.891 106 N CB 0.832 39.309 38.487 -0.018 0.000 1.067 106 N HN -0.143 nan 8.380 nan 0.000 0.497 107 S N -0.416 115.278 115.700 -0.011 0.000 2.505 107 S HA 0.359 4.829 4.470 0.000 0.000 0.216 107 S C 1.100 175.701 174.600 0.002 0.000 1.018 107 S CA 0.257 58.459 58.200 0.004 0.000 0.911 107 S CB 0.785 63.994 63.200 0.014 0.000 0.818 107 S HN 0.553 nan 8.310 nan 0.000 0.497 108 G N 2.334 111.127 108.800 -0.011 0.000 2.498 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.245 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.245 108 G C -0.801 174.090 174.900 -0.014 0.000 1.204 108 G CA -0.587 44.506 45.100 -0.011 0.000 0.933 108 G HN 0.386 nan 8.290 nan 0.000 0.574 109 E N 0.739 120.936 120.200 -0.005 0.000 2.415 109 E HA 0.349 4.699 4.350 0.000 0.000 0.260 109 E C 0.615 177.225 176.600 0.015 0.000 1.016 109 E CA 0.107 56.505 56.400 -0.003 0.000 0.924 109 E CB 0.460 30.162 29.700 0.004 0.000 0.961 109 E HN 0.404 nan 8.360 nan 0.000 0.459 113 A N 1.481 124.309 122.820 0.013 0.000 2.763 113 A HA 0.579 4.899 4.320 0.000 0.000 0.325 113 A C -0.882 176.711 177.584 0.014 0.000 1.209 113 A CA -0.411 51.632 52.037 0.010 0.000 0.764 113 A CB 0.220 19.225 19.000 0.009 0.000 1.120 113 A HN 0.119 nan 8.150 nan 0.000 0.463 114 L N 3.346 124.574 121.223 0.009 0.000 2.283 114 L HA 0.469 4.810 4.340 0.000 0.000 0.287 114 L C 0.795 177.667 176.870 0.003 0.000 1.073 114 L CA 0.416 55.262 54.840 0.010 0.000 0.822 114 L CB 0.575 42.627 42.059 -0.010 0.000 1.186 114 L HN 0.650 nan 8.230 nan 0.000 0.436 115 S N 5.350 121.050 115.700 -0.000 0.000 2.669 115 S HA 0.723 5.193 4.470 0.000 0.000 0.270 115 S C -0.100 174.472 174.600 -0.046 0.000 1.225 115 S CA -0.737 57.453 58.200 -0.017 0.000 0.991 115 S CB 1.064 64.252 63.200 -0.019 0.000 0.987 115 S HN 0.488 nan 8.310 nan 0.000 0.552 116 I N 1.090 121.617 120.570 -0.070 0.000 2.466 116 I HA 0.349 4.519 4.170 0.000 0.000 0.289 116 I C -0.541 175.446 176.117 -0.216 0.000 1.026 116 I CA -0.580 60.631 61.300 -0.149 0.000 1.078 116 I CB 1.957 39.878 38.000 -0.131 0.000 1.249 116 I HN 0.584 nan 8.210 nan 0.000 0.429 117 Q N 4.586 124.169 119.800 -0.362 0.000 2.333 117 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 117 Q C -1.330 174.294 176.000 -0.628 0.000 1.007 117 Q CA -0.776 54.719 55.803 -0.514 0.000 0.810 117 Q CB 2.993 31.248 28.738 -0.804 0.000 1.264 117 Q HN 0.446 nan 8.270 nan 0.000 0.452 118 D N 2.570 122.756 120.400 -0.357 0.000 2.428 118 D HA 0.169 4.809 4.640 0.000 0.000 0.221 118 D C -0.605 175.724 176.300 0.048 0.000 1.123 118 D CA -0.416 53.473 54.000 -0.185 0.000 0.869 118 D CB 0.253 41.067 40.800 0.024 0.000 1.032 118 D HN 0.313 nan 8.370 nan 0.000 0.506 119 F N 2.273 122.194 119.950 -0.050 0.000 2.647 119 F HA 0.287 4.814 4.527 -0.000 0.000 0.300 119 F C 1.109 176.899 175.800 -0.016 0.000 1.106 119 F CA -0.563 57.422 58.000 -0.025 0.000 1.313 119 F CB -0.319 38.664 39.000 -0.029 0.000 1.007 119 F HN 0.046 nan 8.300 nan 0.000 0.536 120 R N 1.044 121.635 120.500 0.151 0.000 2.543 120 R HA 0.129 4.469 4.340 0.000 0.000 0.277 120 R C 0.665 177.017 176.300 0.087 0.000 1.074 120 R CA -0.214 55.942 56.100 0.094 0.000 1.076 120 R CB 0.802 31.146 30.300 0.072 0.000 0.993 120 R HN 0.033 nan 8.270 nan 0.000 0.459 121 E N 0.000 120.238 120.200 0.064 0.000 2.725 121 E HA 0.000 4.350 4.350 0.000 0.000 0.291 121 E CA 0.000 56.429 56.400 0.049 0.000 0.976 121 E CB 0.000 29.723 29.700 0.038 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440