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 1tx6_1_I DATA FIRST_RESID 5 DATA SEQUENCE RPWKccDEAV cTRSIPPIcT cMDEVFEcXX XcKScGPSMG DPSRRIcQDQ DATA SEQUENCE YVGDPGPIcR PWEccDKAIc TRSNPPTcRc VDEVKKcAPT cKTcLXXXXX DATA SEQUENCE XXXRVcIDSY FGPVPPRcTP R 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.859 176.300 -0.735 0.000 0.893 5 R CA 0.000 55.436 56.100 -1.107 0.000 0.921 5 R CB 0.000 29.365 30.300 -1.558 0.000 0.687 6 P HA -0.037 nan 4.420 nan 0.000 0.244 6 P C -1.220 176.100 177.300 0.033 0.000 1.211 6 P CA 0.743 63.715 63.100 -0.214 0.000 0.760 6 P CB -0.042 31.654 31.700 -0.007 0.000 0.961 7 W N -3.064 118.173 121.300 -0.105 0.000 3.479 7 W HA 0.454 6.457 4.660 2.239 0.000 0.304 7 W C 0.298 176.771 176.519 -0.076 0.000 1.243 7 W CA -0.952 56.353 57.345 -0.066 0.000 1.202 7 W CB 0.414 29.848 29.460 -0.044 0.000 1.346 7 W HN -0.537 nan 8.180 nan 0.000 0.539 8 K N 1.762 122.268 120.400 0.177 0.000 2.103 8 K HA 0.050 5.713 4.320 2.238 0.000 0.204 8 K C 0.661 177.370 176.600 0.182 0.000 1.052 8 K CA 1.419 57.764 56.287 0.096 0.000 0.945 8 K CB -0.454 32.091 32.500 0.076 0.000 0.722 8 K HN 0.659 nan 8.250 nan 0.000 0.443 9 c N -2.886 115.886 118.600 0.285 0.000 3.239 9 c HA 0.706 6.618 4.570 2.238 0.000 0.317 9 c C -0.678 173.496 174.090 0.140 0.000 1.310 9 c CA -1.648 54.823 56.329 0.237 0.000 1.371 9 c CB 1.212 43.784 42.510 0.103 0.000 1.714 9 c HN 0.383 nan 8.230 nan 0.000 0.473 10 c N 2.313 120.902 118.600 -0.018 0.000 2.607 10 c HA 0.574 6.486 4.570 2.238 0.000 0.350 10 c C 0.726 174.725 174.090 -0.152 0.000 1.101 10 c CA -0.088 56.086 56.329 -0.258 0.000 1.282 10 c CB 0.789 42.820 42.510 -0.798 0.000 1.825 10 c HN 1.021 nan 8.230 nan 0.000 0.460 11 D N 1.746 122.078 120.400 -0.114 0.000 2.194 11 D HA 0.028 6.011 4.640 2.238 0.000 0.204 11 D C 0.323 176.575 176.300 -0.080 0.000 0.964 11 D CA 1.297 55.254 54.000 -0.072 0.000 0.846 11 D CB 0.379 41.166 40.800 -0.021 0.000 0.962 11 D HN 0.779 nan 8.370 nan 0.000 0.490 12 E N 0.088 120.212 120.200 -0.126 0.000 3.108 12 E HA 0.505 6.197 4.350 2.238 0.000 0.228 12 E C -1.074 175.420 176.600 -0.177 0.000 1.176 12 E CA -0.325 56.006 56.400 -0.116 0.000 0.881 12 E CB 1.700 31.346 29.700 -0.090 0.000 1.354 12 E HN -0.035 nan 8.360 nan 0.000 0.400 13 A N 2.133 124.853 122.820 -0.168 0.000 2.343 13 A HA 0.314 5.976 4.320 2.238 0.000 0.305 13 A C 0.190 177.725 177.584 -0.081 0.000 1.308 13 A CA -0.460 51.464 52.037 -0.189 0.000 0.949 13 A CB 0.339 19.268 19.000 -0.119 0.000 1.148 13 A HN 0.353 nan 8.150 nan 0.000 0.545 14 V N 3.248 123.114 119.914 -0.080 0.000 2.405 14 V HA 0.152 5.615 4.120 2.238 0.000 0.264 14 V C -0.049 176.052 176.094 0.011 0.000 1.048 14 V CA -0.067 62.215 62.300 -0.030 0.000 0.966 14 V CB -0.087 31.717 31.823 -0.032 0.000 1.015 14 V HN 0.934 nan 8.190 nan 0.000 0.477 15 c N 4.158 122.773 118.600 0.025 0.000 2.441 15 c HA 0.600 6.513 4.570 2.238 0.000 0.318 15 c C 0.836 174.945 174.090 0.032 0.000 1.222 15 c CA -0.949 55.409 56.329 0.048 0.000 1.474 15 c CB 1.338 43.889 42.510 0.068 0.000 2.125 15 c HN 0.940 nan 8.230 nan 0.000 0.479 16 T N 0.308 114.880 114.554 0.030 0.000 2.856 16 T HA 0.228 5.921 4.350 2.238 0.000 0.306 16 T C 0.401 175.111 174.700 0.016 0.000 1.062 16 T CA -0.217 61.894 62.100 0.019 0.000 1.083 16 T CB 0.504 69.381 68.868 0.015 0.000 0.984 16 T HN 0.727 nan 8.240 nan 0.000 0.542 17 R N 1.127 121.634 120.500 0.011 0.000 2.893 17 R HA 0.263 5.945 4.340 2.238 0.000 0.317 17 R C 0.503 176.806 176.300 0.005 0.000 1.239 17 R CA -0.403 55.703 56.100 0.009 0.000 1.128 17 R CB 0.076 30.381 30.300 0.008 0.000 1.377 17 R HN 0.827 nan 8.270 nan 0.000 0.583 18 S N -0.354 115.348 115.700 0.003 0.000 2.738 18 S HA 0.539 6.351 4.470 2.238 0.000 0.284 18 S C 0.221 174.818 174.600 -0.005 0.000 1.146 18 S CA -0.742 57.457 58.200 -0.002 0.000 0.997 18 S CB 1.378 64.575 63.200 -0.005 0.000 1.081 18 S HN 0.129 nan 8.310 nan 0.000 0.553 19 I N 2.312 122.876 120.570 -0.009 0.000 2.420 19 I HA 0.364 5.877 4.170 2.238 0.000 0.282 19 I C -2.005 174.099 176.117 -0.022 0.000 1.019 19 I CA -1.705 59.587 61.300 -0.013 0.000 1.130 19 I CB 1.597 39.591 38.000 -0.010 0.000 1.262 19 I HN 0.641 nan 8.210 nan 0.000 0.454 20 P HA 0.471 nan 4.420 nan 0.000 0.278 20 P C -2.819 174.460 177.300 -0.035 0.000 1.266 20 P CA -1.673 61.404 63.100 -0.039 0.000 0.807 20 P CB 0.398 32.058 31.700 -0.066 0.000 1.094 21 P HA 0.255 nan 4.420 nan 0.000 0.275 21 P C -0.533 176.759 177.300 -0.013 0.000 1.228 21 P CA 0.045 63.143 63.100 -0.003 0.000 0.786 21 P CB 0.757 32.471 31.700 0.023 0.000 0.927 22 I N 2.854 123.431 120.570 0.011 0.000 2.359 22 I HA 0.265 5.778 4.170 2.238 0.000 0.284 22 I C 0.224 176.391 176.117 0.083 0.000 1.018 22 I CA -0.552 60.762 61.300 0.023 0.000 1.173 22 I CB 0.739 38.748 38.000 0.015 0.000 1.326 22 I HN 0.219 nan 8.210 nan 0.000 0.462 23 c N 3.652 122.353 118.600 0.168 0.000 2.399 23 c HA 0.814 6.727 4.570 2.238 0.000 0.348 23 c C 0.407 174.683 174.090 0.311 0.000 1.183 23 c CA -0.340 56.136 56.329 0.244 0.000 2.023 23 c CB 1.723 44.461 42.510 0.380 0.000 2.361 23 c HN 0.704 nan 8.230 nan 0.000 0.521 24 T N 0.498 115.134 114.554 0.137 0.000 2.952 24 T HA 0.298 5.990 4.350 2.238 0.000 0.305 24 T C -0.905 173.640 174.700 -0.258 0.000 1.064 24 T CA -0.284 61.841 62.100 0.042 0.000 1.008 24 T CB 1.239 70.129 68.868 0.036 0.000 1.078 24 T HN 0.848 nan 8.240 nan 0.000 0.459 25 c N 5.430 123.726 118.600 -0.507 0.000 2.325 25 c HA 0.427 6.340 4.570 2.238 0.000 0.347 25 c C 1.468 175.379 174.090 -0.298 0.000 1.263 25 c CA -0.620 55.325 56.329 -0.641 0.000 1.806 25 c CB -1.041 40.858 42.510 -1.019 0.000 2.405 25 c HN 0.868 nan 8.230 nan 0.000 0.537 26 M N 2.932 122.393 119.600 -0.231 0.000 2.494 26 M HA 0.166 5.988 4.480 2.238 0.000 0.232 26 M C 0.320 176.542 176.300 -0.130 0.000 1.137 26 M CA 0.247 55.461 55.300 -0.143 0.000 1.012 26 M CB -1.125 31.412 32.600 -0.106 0.000 1.567 26 M HN 0.644 nan 8.290 nan 0.000 0.486 27 D N 2.924 123.231 120.400 -0.154 0.000 2.487 27 D HA -0.035 5.948 4.640 2.238 0.000 0.243 27 D C 0.466 176.706 176.300 -0.100 0.000 1.154 27 D CA 0.419 54.356 54.000 -0.106 0.000 0.876 27 D CB 0.672 41.414 40.800 -0.097 0.000 1.161 27 D HN 0.265 nan 8.370 nan 0.000 0.478 28 E N 1.397 121.536 120.200 -0.103 0.000 2.384 28 E HA 0.252 5.944 4.350 2.238 0.000 0.266 28 E C -0.554 175.926 176.600 -0.200 0.000 1.012 28 E CA -0.526 55.761 56.400 -0.187 0.000 0.901 28 E CB 0.700 30.264 29.700 -0.227 0.000 0.967 28 E HN 0.272 nan 8.360 nan 0.000 0.435 29 V N 1.200 120.937 119.914 -0.295 0.000 3.102 29 V HA 0.478 5.941 4.120 2.238 0.000 0.312 29 V C -0.430 175.432 176.094 -0.386 0.000 1.135 29 V CA -0.631 61.568 62.300 -0.169 0.000 1.022 29 V CB 1.389 33.193 31.823 -0.032 0.000 1.056 29 V HN 0.781 nan 8.190 nan 0.000 0.436 30 F N -0.694 119.274 119.950 0.029 0.000 2.537 30 F HA 0.344 6.223 4.527 2.254 0.000 0.275 30 F C 2.271 178.088 175.800 0.027 0.000 0.947 30 F CA 0.631 58.648 58.000 0.029 0.000 1.238 30 F CB -0.133 38.890 39.000 0.039 0.000 1.071 30 F HN 0.520 nan 8.300 nan 0.000 0.749 31 E N 0.092 120.433 120.200 0.235 0.000 2.118 31 E HA -0.181 5.512 4.350 2.238 0.000 0.195 31 E C 0.833 177.485 176.600 0.087 0.000 0.992 31 E CA 1.311 57.790 56.400 0.132 0.000 0.804 31 E CB -0.130 29.633 29.700 0.105 0.000 0.741 31 E HN 0.401 nan 8.360 nan 0.000 0.458 37 K N 1.572 122.002 120.400 0.051 0.000 2.141 37 K HA 0.231 5.893 4.320 2.238 0.000 0.202 37 K C 0.540 177.163 176.600 0.037 0.000 1.045 37 K CA 1.065 57.375 56.287 0.038 0.000 0.971 37 K CB 0.125 32.646 32.500 0.036 0.000 0.795 37 K HN 0.624 nan 8.250 nan 0.000 0.459 38 S N 0.732 116.459 115.700 0.045 0.000 2.640 38 S HA 0.369 6.182 4.470 2.238 0.000 0.320 38 S C -0.915 173.706 174.600 0.035 0.000 1.097 38 S CA -1.004 57.217 58.200 0.036 0.000 1.092 38 S CB 0.454 63.675 63.200 0.035 0.000 0.988 38 S HN 0.311 nan 8.310 nan 0.000 0.470 39 c N 4.082 122.697 118.600 0.025 0.000 2.350 39 c HA 0.982 6.895 4.570 2.238 0.000 0.348 39 c C 1.145 175.237 174.090 0.003 0.000 1.260 39 c CA -0.335 56.002 56.329 0.014 0.000 1.966 39 c CB 0.157 42.675 42.510 0.014 0.000 2.380 39 c HN 1.042 nan 8.230 nan 0.000 0.535 40 G N 2.544 111.339 108.800 -0.009 0.000 2.682 40 G HA2 0.797 6.100 3.960 2.238 0.000 0.303 40 G HA3 0.797 6.100 3.960 2.238 0.000 0.303 40 G C -3.362 171.520 174.900 -0.031 0.000 1.341 40 G CA -0.680 44.411 45.100 -0.014 0.000 0.784 40 G HN 0.467 nan 8.290 nan 0.000 0.497 41 P HA 0.378 nan 4.420 nan 0.000 0.290 41 P C -0.289 176.989 177.300 -0.037 0.000 1.275 41 P CA -0.162 62.915 63.100 -0.039 0.000 0.841 41 P CB 2.093 33.775 31.700 -0.029 0.000 1.042 42 S N 2.967 118.638 115.700 -0.048 0.000 2.601 42 S HA 0.354 6.166 4.470 2.238 0.000 0.271 42 S C 0.691 175.271 174.600 -0.033 0.000 1.305 42 S CA -0.582 57.592 58.200 -0.044 0.000 1.022 42 S CB -0.201 62.965 63.200 -0.057 0.000 0.940 42 S HN 0.270 nan 8.310 nan 0.000 0.525 43 M N 3.485 123.069 119.600 -0.027 0.000 2.240 43 M HA 0.164 5.987 4.480 2.238 0.000 0.346 43 M C 1.462 177.749 176.300 -0.021 0.000 1.236 43 M CA 1.830 57.118 55.300 -0.021 0.000 0.986 43 M CB -1.206 31.384 32.600 -0.018 0.000 1.786 43 M HN 1.149 nan 8.290 nan 0.000 0.457 44 G N 3.812 112.602 108.800 -0.017 0.000 2.554 44 G HA2 -0.208 5.095 3.960 2.238 0.000 0.253 44 G HA3 -0.208 5.095 3.960 2.238 0.000 0.253 44 G C -0.779 174.110 174.900 -0.017 0.000 1.172 44 G CA 0.044 45.135 45.100 -0.015 0.000 0.950 44 G HN 0.920 nan 8.290 nan 0.000 0.557 45 D N 3.102 123.491 120.400 -0.019 0.000 2.554 45 D HA 0.218 6.201 4.640 2.238 0.000 0.251 45 D C -0.784 175.500 176.300 -0.027 0.000 1.213 45 D CA -0.378 53.610 54.000 -0.020 0.000 0.900 45 D CB 0.587 41.374 40.800 -0.021 0.000 1.135 45 D HN 0.411 nan 8.370 nan 0.000 0.522 46 P HA -0.102 nan 4.420 nan 0.000 0.237 46 P C 1.051 178.332 177.300 -0.030 0.000 1.178 46 P CA 0.351 63.437 63.100 -0.023 0.000 0.766 46 P CB 0.424 32.115 31.700 -0.014 0.000 0.876 47 S N -0.519 115.163 115.700 -0.029 0.000 2.527 47 S HA 0.002 5.815 4.470 2.238 0.000 0.222 47 S C 1.211 175.765 174.600 -0.076 0.000 0.985 47 S CA -0.267 57.914 58.200 -0.032 0.000 0.921 47 S CB -0.622 62.573 63.200 -0.008 0.000 0.772 47 S HN 0.038 nan 8.310 nan 0.000 0.529 48 R N 2.082 122.531 120.500 -0.086 0.000 2.408 48 R HA 0.269 5.951 4.340 2.238 0.000 0.308 48 R C -0.370 175.843 176.300 -0.145 0.000 1.210 48 R CA -0.373 55.647 56.100 -0.134 0.000 1.115 48 R CB 0.182 30.424 30.300 -0.096 0.000 1.127 48 R HN 0.246 nan 8.270 nan 0.000 0.523 49 R N 3.938 124.314 120.500 -0.207 0.000 2.490 49 R HA 0.341 6.024 4.340 2.238 0.000 0.280 49 R C 0.113 176.316 176.300 -0.162 0.000 1.077 49 R CA 0.060 56.061 56.100 -0.166 0.000 1.065 49 R CB 0.699 30.893 30.300 -0.177 0.000 1.003 49 R HN 0.595 nan 8.270 nan 0.000 0.470 50 I N -1.842 118.668 120.570 -0.099 0.000 3.102 50 I HA 0.335 5.848 4.170 2.238 0.000 0.310 50 I C -0.970 175.123 176.117 -0.039 0.000 1.246 50 I CA -1.245 60.006 61.300 -0.081 0.000 0.979 50 I CB 1.873 39.826 38.000 -0.078 0.000 1.267 50 I HN 0.530 nan 8.210 nan 0.000 0.451 51 c N 2.986 121.574 118.600 -0.020 0.000 2.394 51 c HA 0.344 6.257 4.570 2.238 0.000 0.362 51 c C 1.043 175.155 174.090 0.037 0.000 1.268 51 c CA -0.044 56.303 56.329 0.030 0.000 1.828 51 c CB 0.215 42.774 42.510 0.080 0.000 2.442 51 c HN 0.915 nan 8.230 nan 0.000 0.549 52 Q N 2.170 121.998 119.800 0.046 0.000 2.322 52 Q HA 0.108 5.790 4.340 2.238 0.000 0.203 52 Q C -0.258 175.796 176.000 0.090 0.000 0.923 52 Q CA 0.176 56.008 55.803 0.049 0.000 0.949 52 Q CB 0.132 28.890 28.738 0.032 0.000 1.039 52 Q HN 0.735 nan 8.270 nan 0.000 0.496 53 D N 2.035 122.519 120.400 0.139 0.000 2.348 53 D HA 0.063 6.046 4.640 2.238 0.000 0.253 53 D C -0.074 176.395 176.300 0.282 0.000 1.161 53 D CA 0.353 54.464 54.000 0.185 0.000 0.876 53 D CB 0.851 41.767 40.800 0.194 0.000 1.160 53 D HN 0.112 nan 8.370 nan 0.000 0.459 54 Q N 1.136 121.070 119.800 0.223 0.000 2.214 54 Q HA 0.412 6.095 4.340 2.238 0.000 0.251 54 Q C -0.991 175.184 176.000 0.291 0.000 0.936 54 Q CA -0.777 55.183 55.803 0.261 0.000 0.894 54 Q CB 2.026 30.852 28.738 0.147 0.000 1.252 54 Q HN 0.471 nan 8.270 nan 0.000 0.448 55 Y N 0.212 120.613 120.300 0.168 0.000 2.477 55 Y HA 0.394 6.288 4.550 2.240 0.000 0.347 55 Y C -1.354 174.572 175.900 0.043 0.000 0.981 55 Y CA -1.023 57.086 58.100 0.016 0.000 1.033 55 Y CB 1.383 39.713 38.460 -0.216 0.000 1.245 55 Y HN 0.359 nan 8.280 nan 0.000 0.455 56 V N 6.415 125.870 119.914 -0.765 0.000 2.348 56 V HA 0.795 6.258 4.120 2.238 0.000 0.270 56 V C 0.389 175.950 176.094 -0.887 0.000 1.037 56 V CA 0.543 62.490 62.300 -0.588 0.000 0.872 56 V CB 0.066 31.676 31.823 -0.356 0.000 1.002 56 V HN 1.136 nan 8.190 nan 0.000 0.464 57 G N 4.092 112.630 108.800 -0.437 0.000 2.347 57 G HA2 0.004 5.307 3.960 2.238 0.000 0.341 57 G HA3 0.004 5.307 3.960 2.238 0.000 0.341 57 G C -0.961 173.975 174.900 0.060 0.000 1.287 57 G CA -0.726 44.245 45.100 -0.215 0.000 0.984 57 G HN 0.738 nan 8.290 nan 0.000 0.526 58 D N 0.767 121.245 120.400 0.131 0.000 2.525 58 D HA 0.327 6.309 4.640 2.238 0.000 0.235 58 D C 0.078 176.563 176.300 0.309 0.000 1.137 58 D CA -0.141 53.967 54.000 0.178 0.000 0.868 58 D CB 1.231 42.107 40.800 0.127 0.000 1.180 58 D HN 0.148 nan 8.370 nan 0.000 0.465 59 P HA 0.072 nan 4.420 nan 0.000 0.222 59 P C 0.611 178.165 177.300 0.423 0.000 1.153 59 P CA 1.005 64.408 63.100 0.505 0.000 0.798 59 P CB 0.164 32.102 31.700 0.397 0.000 0.796 60 G N 0.082 109.023 108.800 0.236 0.000 2.500 60 G HA2 -0.083 5.220 3.960 2.238 0.000 0.209 60 G HA3 -0.083 5.220 3.960 2.238 0.000 0.209 60 G C -2.875 172.104 174.900 0.131 0.000 1.283 60 G CA -0.624 44.572 45.100 0.159 0.000 0.960 60 G HN 0.113 nan 8.290 nan 0.000 0.528 61 P HA 0.555 nan 4.420 nan 0.000 0.274 61 P C -0.015 177.309 177.300 0.039 0.000 1.237 61 P CA -0.416 62.713 63.100 0.049 0.000 0.793 61 P CB 0.508 32.224 31.700 0.026 0.000 0.977 62 I N 1.567 122.129 120.570 -0.014 0.000 2.342 62 I HA 0.051 5.563 4.170 2.238 0.000 0.291 62 I C 1.321 177.375 176.117 -0.104 0.000 1.010 62 I CA -0.427 60.841 61.300 -0.054 0.000 1.308 62 I CB 0.880 38.838 38.000 -0.070 0.000 1.400 62 I HN 0.521 nan 8.210 nan 0.000 0.488 63 c N 4.192 122.737 118.600 -0.091 0.000 2.393 63 c HA -0.160 5.753 4.570 2.238 0.000 0.276 63 c C 1.660 175.508 174.090 -0.403 0.000 1.215 63 c CA 0.571 56.839 56.329 -0.101 0.000 1.743 63 c CB -1.233 41.313 42.510 0.061 0.000 2.044 63 c HN 0.780 nan 8.230 nan 0.000 0.464 64 R N 1.794 121.858 120.500 -0.726 0.000 2.784 64 R HA 0.100 5.783 4.340 2.238 0.000 0.266 64 R C -2.367 173.352 176.300 -0.968 0.000 1.044 64 R CA -0.382 54.873 56.100 -1.408 0.000 1.151 64 R CB -0.421 29.293 30.300 -0.977 0.000 1.037 64 R HN 0.133 nan 8.270 nan 0.000 0.478 65 P HA 0.033 nan 4.420 nan 0.000 0.245 65 P C -0.972 175.734 177.300 -0.990 0.000 1.212 65 P CA 0.514 62.929 63.100 -1.142 0.000 0.774 65 P CB 0.222 31.164 31.700 -1.263 0.000 0.999 66 W N -1.338 119.881 121.300 -0.134 0.000 3.127 66 W HA 0.319 6.302 4.660 2.204 0.000 0.330 66 W C 1.101 177.573 176.519 -0.079 0.000 1.187 66 W CA -0.604 56.693 57.345 -0.080 0.000 1.198 66 W CB 0.865 30.291 29.460 -0.057 0.000 1.408 66 W HN -0.139 nan 8.180 nan 0.000 0.529 67 E N 0.927 121.226 120.200 0.164 0.000 2.106 67 E HA -0.097 5.595 4.350 2.238 0.000 0.192 67 E C 0.509 177.171 176.600 0.104 0.000 0.984 67 E CA 1.765 58.217 56.400 0.088 0.000 0.806 67 E CB 0.417 30.152 29.700 0.058 0.000 0.750 67 E HN 0.473 nan 8.360 nan 0.000 0.458 68 c N -2.612 116.067 118.600 0.132 0.000 3.259 68 c HA 0.713 6.625 4.570 2.238 0.000 0.344 68 c C -1.050 173.051 174.090 0.018 0.000 1.401 68 c CA -1.457 54.917 56.329 0.075 0.000 1.219 68 c CB 1.246 43.775 42.510 0.030 0.000 1.521 68 c HN 0.290 nan 8.230 nan 0.000 0.455 69 c N 1.109 119.665 118.600 -0.073 0.000 2.931 69 c HA 0.639 6.552 4.570 2.238 0.000 0.370 69 c C 0.344 174.347 174.090 -0.145 0.000 1.071 69 c CA -0.085 56.133 56.329 -0.186 0.000 1.266 69 c CB 1.130 43.371 42.510 -0.448 0.000 1.691 69 c HN 1.008 nan 8.230 nan 0.000 0.511 70 D N 1.444 121.771 120.400 -0.122 0.000 2.259 70 D HA 0.091 6.073 4.640 2.238 0.000 0.216 70 D C 0.271 176.509 176.300 -0.104 0.000 0.961 70 D CA 1.124 55.070 54.000 -0.091 0.000 0.878 70 D CB 0.283 41.046 40.800 -0.063 0.000 1.009 70 D HN 0.595 nan 8.370 nan 0.000 0.490 71 K N 1.049 121.371 120.400 -0.129 0.000 2.360 71 K HA 0.612 6.275 4.320 2.238 0.000 0.235 71 K C -0.798 175.697 176.600 -0.175 0.000 1.077 71 K CA -0.330 55.884 56.287 -0.122 0.000 1.035 71 K CB 1.887 34.330 32.500 -0.094 0.000 1.623 71 K HN -0.092 nan 8.250 nan 0.000 0.462 72 A N 3.545 126.258 122.820 -0.177 0.000 2.304 72 A HA 0.593 6.256 4.320 2.238 0.000 0.323 72 A C -0.355 177.155 177.584 -0.124 0.000 1.195 72 A CA -0.738 51.169 52.037 -0.216 0.000 0.826 72 A CB 0.394 19.245 19.000 -0.247 0.000 1.184 72 A HN 0.645 nan 8.150 nan 0.000 0.496 73 I N 2.096 122.606 120.570 -0.101 0.000 2.362 73 I HA 0.408 5.921 4.170 2.238 0.000 0.289 73 I C -0.637 175.469 176.117 -0.019 0.000 0.994 73 I CA -0.317 60.955 61.300 -0.047 0.000 1.158 73 I CB 1.461 39.443 38.000 -0.030 0.000 1.315 73 I HN 0.618 nan 8.210 nan 0.000 0.451 74 c N 2.486 121.081 118.600 -0.007 0.000 3.080 74 c HA 0.635 6.547 4.570 2.238 0.000 0.307 74 c C 0.645 174.747 174.090 0.020 0.000 1.311 74 c CA -0.707 55.632 56.329 0.017 0.000 1.533 74 c CB 1.892 44.409 42.510 0.012 0.000 1.970 74 c HN 0.817 nan 8.230 nan 0.000 0.467 75 T N -0.903 113.671 114.554 0.034 0.000 2.828 75 T HA 0.355 6.048 4.350 2.238 0.000 0.290 75 T C 0.294 175.008 174.700 0.023 0.000 1.019 75 T CA -0.384 61.735 62.100 0.032 0.000 1.031 75 T CB 0.462 69.359 68.868 0.048 0.000 1.001 75 T HN 0.703 nan 8.240 nan 0.000 0.531 76 R N 0.894 121.406 120.500 0.019 0.000 2.702 76 R HA 0.245 5.928 4.340 2.238 0.000 0.314 76 R C 0.599 176.909 176.300 0.016 0.000 1.152 76 R CA -0.368 55.740 56.100 0.013 0.000 1.097 76 R CB 0.068 30.374 30.300 0.009 0.000 1.343 76 R HN 0.818 nan 8.270 nan 0.000 0.575 77 S N -0.047 115.667 115.700 0.024 0.000 2.681 77 S HA 0.301 6.114 4.470 2.238 0.000 0.270 77 S C -0.085 174.525 174.600 0.015 0.000 1.209 77 S CA -0.806 57.411 58.200 0.029 0.000 0.988 77 S CB 1.544 64.778 63.200 0.055 0.000 1.006 77 S HN 0.169 nan 8.310 nan 0.000 0.558 78 N N 0.948 119.657 118.700 0.015 0.000 2.504 78 N HA 0.560 6.643 4.740 2.238 0.000 0.280 78 N C -3.044 172.460 175.510 -0.012 0.000 1.052 78 N CA -1.388 51.665 53.050 0.005 0.000 0.887 78 N CB 1.063 39.572 38.487 0.037 0.000 1.323 78 N HN 0.461 nan 8.380 nan 0.000 0.509 79 P HA 0.356 nan 4.420 nan 0.000 0.272 79 P C -2.595 174.566 177.300 -0.232 0.000 1.230 79 P CA -0.878 62.086 63.100 -0.228 0.000 0.788 79 P CB 0.579 31.960 31.700 -0.532 0.000 0.949 80 P HA 0.267 nan 4.420 nan 0.000 0.314 80 P C -1.013 176.233 177.300 -0.091 0.000 1.306 80 P CA -0.304 62.753 63.100 -0.072 0.000 0.782 80 P CB 1.049 32.731 31.700 -0.030 0.000 1.337 81 T N -0.234 114.355 114.554 0.059 0.000 2.848 81 T HA 0.488 6.181 4.350 2.238 0.000 0.285 81 T C -0.683 174.095 174.700 0.130 0.000 0.995 81 T CA -0.114 62.062 62.100 0.127 0.000 0.970 81 T CB 0.189 69.173 68.868 0.193 0.000 0.976 81 T HN 0.382 nan 8.240 nan 0.000 0.441 82 c N 2.253 120.983 118.600 0.216 0.000 2.802 82 c HA 0.828 6.740 4.570 2.238 0.000 0.307 82 c C -0.063 174.224 174.090 0.329 0.000 1.222 82 c CA -1.138 55.317 56.329 0.211 0.000 1.580 82 c CB 1.718 44.324 42.510 0.160 0.000 2.119 82 c HN 0.996 nan 8.230 nan 0.000 0.479 83 R N 0.832 121.419 120.500 0.144 0.000 2.502 83 R HA 0.583 6.265 4.340 2.238 0.000 0.300 83 R C -1.175 175.053 176.300 -0.121 0.000 0.984 83 R CA -0.109 56.095 56.100 0.174 0.000 0.882 83 R CB 1.010 31.396 30.300 0.144 0.000 1.180 83 R HN 0.927 nan 8.270 nan 0.000 0.444 84 c N 5.912 124.302 118.600 -0.351 0.000 2.394 84 c HA 0.296 6.209 4.570 2.238 0.000 0.362 84 c C 1.548 175.507 174.090 -0.219 0.000 1.268 84 c CA -0.484 55.478 56.329 -0.610 0.000 1.828 84 c CB -0.015 41.612 42.510 -1.470 0.000 2.442 84 c HN 0.753 nan 8.230 nan 0.000 0.549 85 V N 2.562 122.378 119.914 -0.164 0.000 3.514 85 V HA 0.265 5.727 4.120 2.238 0.000 0.301 85 V C 0.370 176.425 176.094 -0.065 0.000 1.346 85 V CA 0.091 62.349 62.300 -0.072 0.000 1.156 85 V CB -0.948 30.844 31.823 -0.051 0.000 1.029 85 V HN 0.798 nan 8.190 nan 0.000 0.428 86 D N 2.459 122.798 120.400 -0.101 0.000 2.458 86 D HA 0.203 6.186 4.640 2.238 0.000 0.243 86 D C 0.186 176.475 176.300 -0.019 0.000 1.146 86 D CA 0.626 54.586 54.000 -0.066 0.000 0.877 86 D CB 0.674 41.422 40.800 -0.087 0.000 1.176 86 D HN 0.585 nan 8.370 nan 0.000 0.461 87 E N 1.259 121.454 120.200 -0.010 0.000 2.130 87 E HA 0.362 6.054 4.350 2.238 0.000 0.284 87 E C -0.449 176.158 176.600 0.012 0.000 1.018 87 E CA -0.588 55.816 56.400 0.006 0.000 0.817 87 E CB 1.279 30.981 29.700 0.003 0.000 1.078 87 E HN 0.137 nan 8.360 nan 0.000 0.396 88 V N 2.942 122.870 119.914 0.024 0.000 3.204 88 V HA 0.232 5.695 4.120 2.238 0.000 0.316 88 V C 0.935 177.043 176.094 0.023 0.000 1.160 88 V CA -0.945 61.371 62.300 0.025 0.000 1.044 88 V CB 1.896 33.742 31.823 0.039 0.000 1.136 88 V HN 0.587 nan 8.190 nan 0.000 0.455 89 K N 0.550 120.962 120.400 0.021 0.000 2.379 89 K HA 0.253 5.915 4.320 2.238 0.000 0.194 89 K C 0.237 176.849 176.600 0.020 0.000 1.031 89 K CA 0.373 56.670 56.287 0.017 0.000 1.037 89 K CB 0.380 32.888 32.500 0.014 0.000 0.824 89 K HN 0.574 nan 8.250 nan 0.000 0.516 90 K N 0.327 120.742 120.400 0.025 0.000 2.575 90 K HA 0.169 5.832 4.320 2.238 0.000 0.255 90 K C -1.101 175.520 176.600 0.035 0.000 0.953 90 K CA -0.423 55.880 56.287 0.025 0.000 0.840 90 K CB 1.260 33.772 32.500 0.020 0.000 1.303 90 K HN -0.118 nan 8.250 nan 0.000 0.438 91 c N 1.882 120.504 118.600 0.037 0.000 2.553 91 c HA 0.598 6.511 4.570 2.238 0.000 0.345 91 c C 0.914 175.022 174.090 0.031 0.000 1.369 91 c CA -0.448 55.911 56.329 0.049 0.000 2.447 91 c CB 0.461 42.998 42.510 0.045 0.000 2.358 91 c HN 0.857 nan 8.230 nan 0.000 0.676 92 A N 2.420 125.256 122.820 0.026 0.000 2.340 92 A HA 0.451 6.114 4.320 2.238 0.000 0.268 92 A C -0.863 176.701 177.584 -0.033 0.000 1.100 92 A CA -0.816 51.218 52.037 -0.005 0.000 0.803 92 A CB -0.110 18.877 19.000 -0.021 0.000 1.043 92 A HN 0.779 nan 8.150 nan 0.000 0.488 93 P HA -0.124 nan 4.420 nan 0.000 0.229 93 P C 0.948 178.214 177.300 -0.057 0.000 1.150 93 P CA 1.760 64.840 63.100 -0.033 0.000 0.765 93 P CB -0.176 31.511 31.700 -0.021 0.000 0.783 94 T N -4.665 109.831 114.554 -0.096 0.000 3.086 94 T HA 0.081 5.774 4.350 2.238 0.000 0.250 94 T C 0.810 175.397 174.700 -0.187 0.000 1.074 94 T CA -0.364 61.650 62.100 -0.143 0.000 0.988 94 T CB -1.188 67.562 68.868 -0.198 0.000 0.988 94 T HN 0.072 nan 8.240 nan 0.000 0.530 95 c N 2.847 121.352 118.600 -0.158 0.000 2.482 95 c HA 0.462 6.375 4.570 2.238 0.000 0.378 95 c C 1.945 175.989 174.090 -0.077 0.000 1.284 95 c CA -0.727 55.512 56.329 -0.150 0.000 1.826 95 c CB 0.005 42.465 42.510 -0.083 0.000 2.473 95 c HN 0.727 nan 8.230 nan 0.000 0.562 96 K N 2.895 123.255 120.400 -0.067 0.000 2.007 96 K HA -0.018 5.644 4.320 2.238 0.000 0.206 96 K C 0.404 176.999 176.600 -0.008 0.000 1.047 96 K CA 1.221 57.490 56.287 -0.030 0.000 0.937 96 K CB 0.057 32.546 32.500 -0.019 0.000 0.718 96 K HN 0.761 nan 8.250 nan 0.000 0.438 97 T N 0.465 115.022 114.554 0.006 0.000 2.788 97 T HA 0.226 5.919 4.350 2.238 0.000 0.296 97 T C -1.257 173.462 174.700 0.033 0.000 1.009 97 T CA -0.612 61.501 62.100 0.021 0.000 0.949 97 T CB 1.154 70.040 68.868 0.030 0.000 0.946 97 T HN 0.199 nan 8.240 nan 0.000 0.453 98 c N 7.259 125.876 118.600 0.028 0.000 2.250 98 c HA 0.688 6.600 4.570 2.238 0.000 0.319 98 c C -0.081 174.029 174.090 0.033 0.000 1.124 98 c CA -0.646 55.705 56.329 0.036 0.000 1.527 98 c CB -2.136 40.391 42.510 0.028 0.000 2.001 98 c HN 0.848 nan 8.230 nan 0.000 0.435 109 V N 0.196 120.137 119.914 0.045 0.000 2.971 109 V HA 0.432 5.895 4.120 2.238 0.000 0.309 109 V C -0.636 175.510 176.094 0.086 0.000 1.130 109 V CA -0.974 61.362 62.300 0.060 0.000 0.964 109 V CB 2.356 34.207 31.823 0.046 0.000 1.029 109 V HN 0.949 nan 8.190 nan 0.000 0.427 110 c N 5.397 124.080 118.600 0.138 0.000 2.285 110 c HA 0.532 6.445 4.570 2.238 0.000 0.335 110 c C 1.632 175.844 174.090 0.204 0.000 1.267 110 c CA -0.387 56.050 56.329 0.180 0.000 1.762 110 c CB -0.954 41.725 42.510 0.281 0.000 2.365 110 c HN 0.898 nan 8.230 nan 0.000 0.527 111 I N 1.427 122.083 120.570 0.143 0.000 3.684 111 I HA 0.254 5.767 4.170 2.238 0.000 0.304 111 I C 0.333 176.547 176.117 0.162 0.000 1.278 111 I CA -0.002 61.379 61.300 0.135 0.000 1.272 111 I CB -0.473 37.579 38.000 0.086 0.000 1.029 111 I HN 0.451 nan 8.210 nan 0.000 0.458 112 D N 2.412 122.914 120.400 0.171 0.000 2.478 112 D HA -0.015 5.967 4.640 2.238 0.000 0.234 112 D C 0.150 176.605 176.300 0.258 0.000 1.154 112 D CA 0.704 54.792 54.000 0.147 0.000 0.874 112 D CB 0.670 41.482 40.800 0.021 0.000 1.198 112 D HN 0.155 nan 8.370 nan 0.000 0.455 113 S N 1.927 117.753 115.700 0.210 0.000 2.516 113 S HA 0.184 5.997 4.470 2.238 0.000 0.268 113 S C -1.259 173.505 174.600 0.272 0.000 1.251 113 S CA -0.756 57.597 58.200 0.255 0.000 1.153 113 S CB -0.302 62.997 63.200 0.166 0.000 1.009 113 S HN 0.369 nan 8.310 nan 0.000 0.479 114 Y N 4.892 125.310 120.300 0.196 0.000 2.335 114 Y HA 0.445 6.433 4.550 2.397 0.000 0.331 114 Y C -0.715 175.302 175.900 0.194 0.000 1.094 114 Y CA -1.012 57.154 58.100 0.111 0.000 1.253 114 Y CB 0.409 38.814 38.460 -0.091 0.000 1.203 114 Y HN 0.621 nan 8.280 nan 0.000 0.508 115 F N 6.580 126.213 119.950 -0.529 0.000 2.391 115 F HA 0.654 5.094 4.527 -0.145 0.000 0.359 115 F C 0.184 175.500 175.800 -0.806 0.000 1.122 115 F CA 0.488 58.212 58.000 -0.460 0.000 1.120 115 F CB 0.172 39.008 39.000 -0.273 0.000 1.142 115 F HN 0.708 nan 8.300 nan 0.000 0.483 116 G N 5.107 113.249 108.800 -1.096 0.000 2.344 116 G HA2 0.197 5.500 3.960 2.238 0.000 0.282 116 G HA3 0.197 5.500 3.960 2.238 0.000 0.282 116 G C -3.291 171.438 174.900 -0.286 0.000 1.281 116 G CA -1.027 43.628 45.100 -0.740 0.000 0.877 116 G HN 0.394 nan 8.290 nan 0.000 0.494 117 P HA 0.354 nan 4.420 nan 0.000 0.269 117 P C 0.251 177.614 177.300 0.105 0.000 1.217 117 P CA -0.379 62.739 63.100 0.030 0.000 0.783 117 P CB 0.670 32.408 31.700 0.063 0.000 0.898 118 V N 4.538 124.489 119.914 0.061 0.000 2.585 118 V HA 0.087 5.550 4.120 2.238 0.000 0.296 118 V C -1.477 174.671 176.094 0.090 0.000 1.035 118 V CA -0.908 61.431 62.300 0.065 0.000 1.084 118 V CB -0.203 31.629 31.823 0.015 0.000 0.953 118 V HN 0.648 nan 8.190 nan 0.000 0.483 119 P HA 0.198 nan 4.420 nan 0.000 0.268 119 P C -2.591 174.724 177.300 0.025 0.000 1.205 119 P CA -1.219 61.946 63.100 0.109 0.000 0.771 119 P CB 0.263 31.994 31.700 0.051 0.000 0.858 120 P HA 0.194 nan 4.420 nan 0.000 0.271 120 P C -0.260 177.033 177.300 -0.011 0.000 1.218 120 P CA -0.225 62.881 63.100 0.009 0.000 0.780 120 P CB 0.659 32.370 31.700 0.017 0.000 0.901 121 R N 1.378 121.866 120.500 -0.021 0.000 2.490 121 R HA 0.150 5.833 4.340 2.238 0.000 0.280 121 R C 1.222 177.511 176.300 -0.019 0.000 1.077 121 R CA 0.011 56.092 56.100 -0.031 0.000 1.065 121 R CB -0.667 29.614 30.300 -0.031 0.000 1.003 121 R HN 0.505 nan 8.270 nan 0.000 0.470 122 c N 0.125 118.712 118.600 -0.023 0.000 2.475 122 c HA 0.036 5.949 4.570 2.238 0.000 0.279 122 c C 0.626 174.709 174.090 -0.012 0.000 1.322 122 c CA 0.637 56.959 56.329 -0.012 0.000 1.734 122 c CB -0.100 42.402 42.510 -0.012 0.000 2.005 122 c HN 0.664 nan 8.230 nan 0.000 0.495 123 T N 2.929 117.473 114.554 -0.018 0.000 2.791 123 T HA 0.366 6.058 4.350 2.238 0.000 0.288 123 T C -2.343 172.347 174.700 -0.017 0.000 0.999 123 T CA -0.453 61.638 62.100 -0.015 0.000 0.952 123 T CB 1.376 70.234 68.868 -0.017 0.000 0.938 123 T HN 0.232 nan 8.240 nan 0.000 0.444 124 P HA 0.571 nan 4.420 nan 0.000 0.269 124 P C -0.133 177.159 177.300 -0.013 0.000 1.215 124 P CA -0.195 62.898 63.100 -0.013 0.000 0.780 124 P CB 0.632 32.326 31.700 -0.010 0.000 0.898 125 R N 0.000 120.492 120.500 -0.014 0.000 2.786 125 R HA 0.000 5.683 4.340 2.238 0.000 0.208 125 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 125 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535